##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section B. It has been peer reviewed under the auspices  #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary may be obtained from        #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.0.1.  #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#           Copyright International Union of Crystallography                 #
#                                                                            #
##############################################################################

data_global
_audit_creation_method
            'from NRCVAX CIF routine and SHELXL97 with Word-Perfect Macro PREP8'
_journal_date_recd_electronic     1999-06-18
_journal_date_accepted     1999-06-30
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2000
_journal_volume     56
_journal_issue      1
_journal_page_first     68
_journal_page_last     84
_publ_contact_author_name
;
Dr. Christopher  Glidewell
;
_publ_contact_author_address
;
School of Chemistry,
University of St. Andrews
St. Andrews, Fife, KY16 9ST
Scotland, U.K.
;
_publ_contact_author_email     cg@st-andrews.ac.uk
_publ_contact_author_fax     '01334-463808'
_publ_contact_author_phone     '01334-463839'
_publ_section_title
;
Supramolecular chemistry of amine-phenol adducts.  Novel
three-dimensional framework structures in adducts of
bis(2-aminoethyl)amine with 4,4'-sulfonyldiphenol,
1,1,1-tris(4-hydroxyphenyl)ethane and 3,5-dihydroxybenzoic acid,
and in the adduct of tris(2-aminoethyl)amine with 4,4'-biphenol.
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Glidewell, Christopher' .
;    School of Chemistry
     University of St Andrews
     St Andrews, Fife KY16 9ST, U.K.
;
    'Ferguson, George'
;   GF is on leave from Department of Chemistry and Biochemistry,
    University of Guelph, Guelph, Ontario, Canada N1G 2W1.
;
;    Department of Chemistry and Biochemistry,
     University of Guelph, Guelph, Ontario, Canada N1G 2W1.
;
    'Gregson, Richard M.' .
;    School of Chemistry
     University of St Andrews
     St Andrews, Fife KY16 9ST, U.K.
;
    'Campana, Charles F.' .
;    Bruker Analytical X-Ray Systems, Inc.,
     6300 Enterprise Lane
     Madison, Wisconsin 53719-1173, U.S.A.
;
data_9810
_chemical_name_systematic
;
Bis(2-aminoethyl)amine-4,4'-sulfonyldiphenol (1/3)
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(C12 H10 O4 S), C12 H8 O4 S, C4 H15 N3'
_chemical_formula_sum     'C40 H43 N3 O12 S3'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_weight     853.95
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P c c n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '1/2-x, 1/2-y, z'
    '1/2+x, -y, 1/2-z'
    '-x, 1/2+y, 1/2-z'
    '-x, -y, -z'
    '1/2+x, 1/2+y, -z'
    '1/2-x, y, 1/2+z'
    'x, 1/2-y, 1/2+z'
_cell_length_a     13.7305(5)
_cell_length_b     14.9948(6)
_cell_length_c     19.4209(9)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     3998.5(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     10.56
_cell_measurement_theta_max     21.42
_cell_measurement_temperature     294.0(10)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     .41
_exptl_crystal_size_mid     .41
_exptl_crystal_size_min     .40
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.419
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1792
_exptl_absorpt_coefficient_mu     .253
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     1.0000
_exptl_absorpt_correction_T_max     1.0000
_exptl_special_details
;
 ?  #Insert any special details here.
;
_diffrn_ambient_temperature     294.0(10)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_radiation_source     'X-ray tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     'θ/2θ'
_diffrn_reflns_number     4595
_diffrn_reflns_av_R_equivalents     .000
_diffrn_reflns_av_sigmaI/netI     .0226
_diffrn_reflns_theta_min     2.01
_diffrn_reflns_theta_max     27.42
_diffrn_reflns_theta_full     27.42
_diffrn_measured_fraction_theta_max     .99
_diffrn_measured_fraction_theta_full     .99
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     25
_diffrn_standards_number     3
_diffrn_standards_interval_time     240
_diffrn_standards_decay_%     'no decay, variation 1.0'
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    -5 4 -5
    -5 -1 -7
    -5 1 -7
_reflns_number_total     4595
_reflns_number_gt     3159
_reflns_threshold_expression     >2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     .0646
_refine_ls_R_factor_gt     .0391
_refine_ls_wR_factor_ref     .1077
_refine_ls_goodness_of_fit_ref     1.042
_refine_ls_restrained_S_all     1.041
_refine_ls_number_reflns     4595
_refine_ls_number_parameters     302
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0551P)²+0.6244P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     .000
_refine_ls_shift/su_mean     .000
_refine_diff_density_max     .284
_refine_diff_density_min     -.234
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef     .0020(3)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD4 (Enraf-Nonius, 1992)'
_computing_cell_refinement     'SET4 & CELDIM (Enraf-Nonius, 1992)'
_computing_data_reduction
               'DATRD2 in NRCVAX96 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997a)'
_computing_structure_refinement     'NRCVAX96 and SHELXL97 (Sheldrick, 1997b)'
_computing_molecular_graphics
                          'NRCVAX96, ORTEP (Johnson, 1976), PLATON (Spek, 1998)'
_computing_publication_material
              'NRCVAX96, SHELXL97  and WordPerfect macro PREP8 (Ferguson, 1998)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    N1 .3048(3) .0557(2) .2986(2) .0481(10) Uani d PD .50 A -1 N
    C2 .2511(4) .1210(4) .2580(4) .069(2) Uani d PD .50 A -1 C
    C3 .3071(3) .2045(3) .2464(2) .0572(10) Uani d PD .50 A -1 C
    N4 .2451(10) .2700(2) .2121(2) .0772(18) Uani d PD .50 A -1 N
    C5 .2894(4) .3585(3) .2100(2) .0680(12) Uani d PD .50 A -1 C
    C6 .2682(3) .4058(4) .2755(4) .0556(14) Uani d PD .50 A -1 C
    N7 .1648(3) .4041(3) .2925(3) .0747(14) Uani d PD .50 A -1 N
    S1 .2500 .2500 .46038(3) .05243(19) Uani d S 1 . . S
    O11 .29670(11) .17957(11) .42222(7) .0747(5) Uani d . 1 . . O
    O14 -.03963(9) .08335(9) .64074(7) .0572(4) Uani d . 1 . . O
    C11 .16364(13) .20056(12) .51435(8) .0435(4) Uani d . 1 . . C
    C12 .16358(15) .10917(13) .52380(11) .0581(5) Uani d . 1 . . C
    C13 .09555(15) .07048(13) .56593(12) .0617(5) Uani d . 1 . . C
    C14 .02545(12) .12113(12) .60010(9) .0450(4) Uani d . 1 . . C
    C15 .02731(14) .21310(13) .58994(10) .0519(5) Uani d . 1 . . C
    C16 .09532(14) .25233(13) .54797(9) .0508(4) Uani d . 1 . . C
    S2 .59820(4) .10219(3) .35832(2) .04981(14) Uani d . 1 . . S
    O21 .50476(11) .06029(10) .36764(8) .0690(4) Uani d . 1 . . O
    O22 .66654(12) .06396(9) .31071(7) .0663(4) Uani d . 1 . . O
    O24 .54328(10) .47638(9) .28015(7) .0546(3) Uani d . 1 . . O
    O34 .77739(9) .10225(11) .63285(6) .0584(4) Uani d . 1 . . O
    C21 .57837(12) .21348(12) .33431(9) .0416(4) Uani d . 1 . . C
    C22 .62341(14) .24728(13) .27612(9) .0491(4) Uani d . 1 . . C
    C23 .60986(14) .33513(13) .25869(9) .0517(5) Uani d . 1 . . C
    C24 .55164(12) .39045(12) .29860(8) .0416(4) Uani d . 1 . . C
    C25 .50524(12) .35554(12) .35635(9) .0427(4) Uani d . 1 . . C
    C26 .51899(12) .26757(12) .37403(9) .0451(4) Uani d . 1 . . C
    C31 .65288(13) .10675(11) .44011(9) .0438(4) Uani d . 1 . . C
    C32 .75036(13) .12870(12) .44667(9) .0459(4) Uani d . 1 . . C
    C33 .79360(12) .12864(13) .51077(9) .0467(4) Uani d . 1 . . C
    C34 .73928(13) .10644(11) .56885(9) .0431(4) Uani d . 1 . . C
    C35 .64068(13) .08705(12) .56184(10) .0494(4) Uani d . 1 . . C
    C36 .59795(13) .08748(12) .49786(10) .0490(4) Uani d . 1 . . C
    H1A .3532 .0334 .2734 .072 Uiso calc PR .50 A -1 H
    H1B .2649 .0119 .3112 .072 Uiso calc PR .50 A -1 H
    H1C .3292 .0820 .3359 .072 Uiso calc PR .50 A -1 H
    H2A .1908 .1353 .2815 .083 Uiso calc PR .50 A -1 H
    H2B .2345 .0949 .2138 .083 Uiso calc PR .50 A -1 H
    H3A .3296 .2280 .2901 .069 Uiso calc PR .50 A -1 H
    H3B .3637 .1920 .2180 .069 Uiso calc PR .50 A -1 H
    H4 .2330 .2517 .1688 .093 Uiso calc PR .50 A -1 H
    H5A .2632 .3921 .1715 .082 Uiso calc PR .50 A -1 H
    H5B .3592 .3531 .2037 .082 Uiso calc PR .50 A -1 H
    H6A .3048 .3781 .3125 .067 Uiso calc PR .50 A -1 H
    H6B .2896 .4672 .2717 .067 Uiso calc PR .50 A -1 H
    H7A .1325 .4394 .2637 .112 Uiso calc PR .50 A -1 H
    H7B .1564 .4232 .3355 .112 Uiso calc PR .50 A -1 H
    H7C .1425 .3485 .2888 .112 Uiso calc PR .50 A -1 H
    H12 .2097 .0740 .5016 .070 Uiso calc R 1 . . H
    H13 .0962 .0089 .5719 .074 Uiso calc R 1 . . H
    H15 -.0185 .2486 .6121 .062 Uiso calc R 1 . . H
    H16 .0954 .3139 .5421 .061 Uiso calc R 1 . . H
    H24 .5111 .5032 .3091 .082 Uiso calc R 1 . . H
    H34 .8370 .1012 .6304 .088 Uiso calc R 1 . . H
    H22 .6625 .2108 .2491 .059 Uiso calc R 1 . . H
    H23 .6401 .3579 .2196 .062 Uiso calc R 1 . . H
    H25 .4650 .3916 .3830 .051 Uiso calc R 1 . . H
    H26 .4883 .2444 .4128 .054 Uiso calc R 1 . . H
    H32 .7867 .1435 .4079 .055 Uiso calc R 1 . . H
    H33 .8591 .1434 .5152 .056 Uiso calc R 1 . . H
    H35 .6036 .0738 .6006 .059 Uiso calc R 1 . . H
    H36 .5319 .0748 .4934 .059 Uiso calc R 1 . . H
_geom_special_details
;
Mean-plane data ex last SHELXL run
Equivalent position $1 is  0.5 - X, 0.5 - Y,  Z
 Least-squares planes (x,y,z in crystal coordinates) and deviations from them
 (* indicates atom used to define plane)
 - 7.2792 (0.0158) x + 12.7141 (0.0108) y - 0.0000 (0.0000) z = 1.3587
(0.0066)
 *    0.0000 (0.0000)  S1
 *    0.0000 (0.0000)  C11
 *    0.0000 (0.0000)  C11_$1
 Rms deviation of fitted atoms =   0.0000
  11.7365 (0.0084) x + 7.7822 (0.0151) y - 0.0000 (0.0002) z = 4.8797 (0.0017)
 Angle to previous plane (with approximate esd) = 89.25 ( 0.08 )
 *    0.0000 (0.0000)  S1
 *    0.0000 (0.0000)  O11
 *    0.0000 (0.0000)  O11_$1
 Rms deviation of fitted atoms =   0.0000
 - 7.2792 (0.0158) x + 12.7141 (0.0108) y - 0.0000 (0.0000) z = 1.3587
(0.0066)
 Angle to previous plane (with approximate esd) = 89.25 ( 0.08 )
 *    0.0000 (0.0000)  S1
 *    0.0000 (0.0000)  C11
 *    0.0000 (0.0000)  C11_$1
 Rms deviation of fitted atoms =   0.0000
  8.5187 (0.0052) x + 1.5229 (0.0119) y + 15.1029 (0.0044) z = 9.4675 (0.0036)
 Angle to previous plane (with approximate esd) = 75.95 ( 0.06 )
 *   -0.0040 (0.0009)  S1
 *    0.0000 (0.0014)  C11
 *    0.0031 (0.0017)  C12
 *    0.0009 (0.0017)  C13
 *   -0.0030 (0.0015)  C14
 *   -0.0006 (0.0015)  C15
 *    0.0047 (0.0014)  C16
 *   -0.0011 (0.0011)  O14
 Rms deviation of fitted atoms =   0.0027
  5.2090 (0.0115) x - 8.4432 (0.0199) y + 14.2585 (0.0173) z = 7.3622 (0.0113)
 Angle to previous plane (with approximate esd) = 41.48 ( 0.08 )
 *    0.0000 (0.0000)  S2
 *    0.0000 (0.0000)  O21
 *    0.0000 (0.0000)  O22
 Rms deviation of fitted atoms =   0.0000
  12.4024 (0.0060) x + 0.4162 (0.0167) y - 8.3155 (0.0181) z = 4.4820 (0.0109)
 Angle to previous plane (with approximate esd) = 89.27 ( 0.07 )
 *    0.0000 (0.0000)  S2
 *    0.0000 (0.0000)  C21
 *    0.0000 (0.0000)  C31
 Rms deviation of fitted atoms =   0.0000
  10.8496 (0.0062) x + 3.8542 (0.0039) y + 10.8051 (0.0116) z = 10.7187
(0.0010)
 Angle to previous plane (with approximate esd) = 61.14 ( 0.05 )
 *    0.0370 (0.0008)  S2
 *   -0.0086 (0.0013)  C21
 *   -0.0183 (0.0014)  C22
 *   -0.0151 (0.0015)  C23
 *   -0.0023 (0.0014)  C24
 *   -0.0163 (0.0013)  C25
 *   -0.0152 (0.0013)  C26
 *    0.0388 (0.0011)  O24
 Rms deviation of fitted atoms =   0.0224
  12.4024 (0.0060) x + 0.4162 (0.0167) y - 8.3155 (0.0181) z = 4.4820 (0.0109)
 Angle to previous plane (with approximate esd) = 61.14 ( 0.05 )
 *    0.0000 (0.0000)  S2
 *    0.0000 (0.0000)  C21
 *    0.0000 (0.0000)  C31
 Rms deviation of fitted atoms =   0.0000
 - 3.2327 (0.0094) x + 14.4816 (0.0031) y + 2.1134 (0.0077) z = 0.3563
(0.0050)
 Angle to previous plane (with approximate esd) = 76.56 ( 0.07 )
 *   -0.0528 (0.0009)  S2
 *    0.0092 (0.0015)  C31
 *    0.0259 (0.0014)  C32
 *    0.0207 (0.0014)  C33
 *   -0.0024 (0.0015)  C34
 *    0.0207 (0.0014)  C35
 *    0.0298 (0.0014)  C36
 *   -0.0511 (0.0012)  O34
 Rms deviation of fitted atoms =   0.0314
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N1 C2 . 1.457(4) yes
    C2 C3 . 1.487(6) no
    C3 N4 . 1.460(8) yes
    N4 C5 . 1.460(8) yes
    C5 C6 . 1.486(6) no
    C6 N7 . 1.457(4) yes
    N1 N7 2 .743(5) no
    C2 C6 2 .589(6) no
    C3 C5 2 1.774(7) no
    N4 N4 2 .614(7) no
    S1 O11 2 1.4407(15) no
    S1 O11 . 1.4407(15) no
    S1 C11 . 1.7476(17) no
    S1 C11 2 1.7476(17) no
    O14 C14 . 1.320(2) yes
    C11 C12 . 1.382(3) no
    C11 C16 . 1.382(3) no
    C12 C13 . 1.370(3) no
    C13 C14 . 1.394(3) no
    C14 C15 . 1.393(3) no
    C15 C16 . 1.372(3) no
    S2 O21 . 1.4400(14) no
    S2 O22 . 1.4367(15) no
    S2 C21 . 1.7539(19) no
    S2 C31 . 1.7583(18) no
    O24 C24 . 1.342(2) yes
    O34 C34 . 1.350(2) yes
    C21 C22 . 1.384(2) no
    C21 C26 . 1.385(2) no
    C22 C23 . 1.373(3) no
    C23 C24 . 1.388(2) no
    C24 C25 . 1.392(2) no
    C25 C26 . 1.376(2) no
    C31 C32 . 1.384(2) no
    C31 C36 . 1.382(2) no
    C32 C33 . 1.379(2) no
    C33 C34 . 1.393(2) no
    C34 C35 . 1.391(2) no
    C35 C36 . 1.374(3) no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 C2 C3 . . 112.7(4) no
    C2 C3 N4 . . 109.5(6) no
    C3 N4 C5 . . 112.4(8) no
    N4 C5 C6 . . 109.1(4) no
    C5 C6 N7 . . 112.1(5) no
    O11 S1 O11 2 . 118.08(14) no
    O11 S1 C11 2 . 108.51(9) no
    O11 S1 C11 . . 107.43(9) no
    O11 S1 C11 2 2 107.43(9) no
    O11 S1 C11 . 2 108.51(9) no
    C11 S1 C11 . 2 106.31(11) no
    C12 C11 C16 . . 119.58(17) no
    S1 C11 C16 . . 120.38(15) no
    S1 C11 C12 . . 120.04(14) no
    C11 C12 C13 . . 119.95(18) no
    C12 C13 C14 . . 121.61(19) no
    O14 C14 C15 . . 121.46(16) no
    O14 C14 C13 . . 121.21(17) no
    C13 C14 C15 . . 117.33(17) no
    C14 C15 C16 . . 121.40(17) no
    C11 C16 C15 . . 120.13(18) no
    O21 S2 O22 . . 119.26(9) no
    O22 S2 C21 . . 108.06(8) no
    O21 S2 C21 . . 108.08(9) no
    O22 S2 C31 . . 108.55(9) no
    C22 C21 C26 . . 120.22(17) no
    S2 C21 C22 . . 119.73(14) no
    S2 C21 C26 . . 120.04(13) no
    C21 C22 C23 . . 119.48(17) no
    C22 C23 C24 . . 120.91(16) no
    O24 C24 C23 . . 118.28(15) no
    O24 C24 C25 . . 122.47(16) no
    C23 C24 C25 . . 119.25(17) no
    C24 C25 C26 . . 119.91(16) no
    C21 C26 C25 . . 120.22(16) no
    C32 C31 C36 . . 120.18(17) no
    S2 C31 C36 . . 119.46(14) no
    S2 C31 C32 . . 120.35(14) no
    C31 C32 C33 . . 119.94(16) no
    C32 C33 C34 . . 120.05(16) no
    O34 C34 C35 . . 117.22(16) no
    O34 C34 C33 . . 123.31(16) no
    C33 C34 C35 . . 119.46(17) no
    C34 C35 C36 . . 120.20(16) no
    C31 C36 C35 . . 120.11(16) no
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N1 C2 C3 N4 . . . . -173.8(6) yes
    C2 C3 N4 C5 . . . . 169.8(6) yes
    C3 N4 C5 C6 . . . . -84.7(7) yes
    N4 C5 C6 N7 . . . . -51.0(7) yes
    O11 S1 C11 C16 2 . . . -39.48(17) no
    O11 S1 C11 C16 . . . . -168.19(15) no
    C11 S1 C11 C16 2 . . . 75.80(14) no
    O11 S1 C11 C12 2 . . . 140.74(16) no
    O11 S1 C11 C12 . . . . 12.03(19) yes
    C11 S1 C11 C12 2 . . . -103.98(17) no
    C16 C11 C12 C13 . . . . .5(3) no
    S1 C11 C12 C13 . . . . -179.74(17) no
    C11 C12 C13 C14 . . . . -.1(3) no
    C12 C13 C14 O14 . . . . -179.80(19) no
    C12 C13 C14 C15 . . . . -.2(3) no
    O14 C14 C15 C16 . . . . 179.64(17) no
    C13 C14 C15 C16 . . . . .0(3) no
    C14 C15 C16 C11 . . . . .4(3) no
    C12 C11 C16 C15 . . . . -.6(3) no
    S1 C11 C16 C15 . . . . 179.59(14) no
    O22 S2 C21 C22 . . . . 2.48(17) yes
    O21 S2 C21 C22 . . . . -127.85(15) no
    C31 S2 C21 C22 . . . . 118.48(15) no
    O22 S2 C21 C26 . . . . -176.59(14) no
    O21 S2 C21 C26 . . . . 53.08(16) no
    C31 S2 C21 C26 . . . . -60.59(15) no
    C26 C21 C22 C23 . . . . .9(3) no
    S2 C21 C22 C23 . . . . -178.13(15) no
    C21 C22 C23 C24 . . . . .0(3) no
    C22 C23 C24 O24 . . . . 178.14(17) no
    C22 C23 C24 C25 . . . . -1.1(3) no
    O24 C24 C25 C26 . . . . -177.90(16) no
    C23 C24 C25 C26 . . . . 1.3(3) no
    C24 C25 C26 C21 . . . . -.4(3) no
    C22 C21 C26 C25 . . . . -.7(3) no
    S2 C21 C26 C25 . . . . 178.33(13) no
    O22 S2 C31 C36 . . . . -140.71(15) no
    O21 S2 C31 C36 . . . . -11.15(17) yes
    C21 S2 C31 C36 . . . . 103.61(15) no
    O22 S2 C31 C32 . . . . 38.75(17) no
    O21 S2 C31 C32 . . . . 168.30(15) no
    C21 S2 C31 C32 . . . . -76.93(16) no
    C36 C31 C32 C33 . . . . 2.0(3) no
    S2 C31 C32 C33 . . . . -177.42(14) no
    C31 C32 C33 C34 . . . . .1(3) no
    C32 C33 C34 O34 . . . . 177.85(18) no
    C32 C33 C34 C35 . . . . -1.9(3) no
    O34 C34 C35 C36 . . . . -178.05(17) no
    C33 C34 C35 C36 . . . . 1.7(3) no
    C34 C35 C36 C31 . . . . .3(3) no
    C32 C31 C36 C35 . . . . -2.2(3) no
    S2 C31 C36 C35 . . . . 177.23(15) no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1 H1A O24 4_645 .89 1.96 2.847(4) 176 y
    N1 H1B O34 5_656 .89 2.11 2.942(4) 156 y
    N1 H1C O11 . .89 2.27 3.037(4) 144 y
    N1 H1C O21 . .89 2.51 3.056(4) 120 y
    N7 H7A O24 3_465 .89 1.95 2.826(5) 166 y
    N7 H7B O11 2_555 .89 2.37 2.864(6) 115 y
    N7 H7B O21 2_555 .89 2.31 2.799(5) 114 y
    N7 H7C N4 . .89 2.36 2.774(8) 108 no
    O24 H24 O14 6_556 .82 1.67 2.4958(19) 164 y
    O34 H34 O14 1_655 .82 1.73 2.5330(18) 167 y
data_9811
_chemical_name_systematic
;
Bis(2-aminoethyl)amine--1,1,1-tris(4-hydroxyphenyl)ethane--
methanol (1/4/1)
;
_chemical_name_common     ?
_chemical_formula_moiety     '4(C20 H18 O3), C4 H13 N3, C H4 O'
_chemical_formula_sum     'C85 H89 N3 O13'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_weight     1360.59
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     10.7171(9)
_cell_length_b     11.2112(11)
_cell_length_c     15.5547(19)
_cell_angle_alpha     101.069(9)
_cell_angle_beta     92.924(9)
_cell_angle_gamma     97.291(9)
_cell_volume     1813.9(3)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     9.27
_cell_measurement_theta_max     19.31
_cell_measurement_temperature     294.0(10)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     .42
_exptl_crystal_size_mid     .36
_exptl_crystal_size_min     .26
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.245
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     724
_exptl_absorpt_coefficient_mu     .083
_exptl_absorpt_correction_type     none
_exptl_absorpt_correction_T_min     1.0000
_exptl_absorpt_correction_T_max     1.0000
_exptl_special_details
;
 ?  #Insert any special details here.
;
_diffrn_ambient_temperature     294.0(10)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_radiation_source     'X-ray tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     'θ/2θ'
_diffrn_reflns_number     6491
_diffrn_reflns_av_R_equivalents     .000
_diffrn_reflns_av_sigmaI/netI     .0267
_diffrn_reflns_theta_min     2.07
_diffrn_reflns_theta_max     25.10
_diffrn_reflns_theta_full     25.10
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     3
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     'no decay, variation 0.4'
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    3 -3 6
    -4 -2 3
    -3 -3 4
_reflns_number_total     6491
_reflns_number_gt     4176
_reflns_threshold_expression     >2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     .0851
_refine_ls_R_factor_gt     .0534
_refine_ls_wR_factor_ref     .1638
_refine_ls_goodness_of_fit_ref     1.092
_refine_ls_restrained_S_all     1.090
_refine_ls_number_reflns     6491
_refine_ls_number_parameters     495
_refine_ls_number_restraints     17
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0829P)²+0.3479P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     .007
_refine_ls_shift/su_mean     .000
_refine_diff_density_max     .462
_refine_diff_density_min     -.363
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef     .015(2)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_cell_refinement     'SET4 & CELDIM (Enraf-Nonius, 1992)'
_computing_data_reduction     'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997a)'
_computing_structure_refinement     'NRCVAX96 and SHELXL97 (Sheldrick, 1997b)'
_computing_molecular_graphics
                          'NRCVAX96, ORTEP (Johnson, 1976), PLATON (Spek, 1998)'
_computing_publication_material
              'NRCVAX96, SHELXL97  and WordPerfect macro PREP8 (Ferguson, 1998)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    O8 .1194(6) .6062(4) .6642(4) .0867(15) Uani d PU .50 A -1 O
    C9 .1704(12) .6105(9) .7512(6) .105(3) Uani d PU .50 A -1 C
    N1 .9125(7) .4079(7) .2896(6) .093(2) Uani d PD .50 B -1 N
    C2 .7783(6) .4213(6) .2958(5) .0727(17) Uani d PD .50 B -1 C
    C3 .7458(4) .4372(4) .3908(3) .0546(11) Uani d PD .50 B -1 C
    N4 .6136(9) .4574(7) .3980(6) .0552(15) Uani d PD .50 B -1 N
    C5 .5745(9) .4652(8) .4884(6) .0526(17) Uani d PD .50 B -1 C
    C6 .4398(9) .4928(8) .4935(6) .0526(17) Uani d PD .50 B -1 C
    N7 .3999(10) .5010(7) .5831(6) .0552(15) Uani d PD .50 B -1 N
    C11 .1131(2) .29781(19) -.02624(13) .0430(5) Uani d . 1 . . C
    C12 .2283(2) .3478(2) -.05040(15) .0545(6) Uani d . 1 . . C
    C13 .3349(2) .3753(2) .00653(16) .0590(6) Uani d . 1 . . C
    C14 .3300(2) .3552(2) .09101(14) .0507(6) Uani d . 1 . . C
    O14 .44019(15) .38146(19) .14380(11) .0694(5) Uani d . 1 . . O
    C15 .2170(2) .3086(2) .11735(15) .0549(6) Uani d . 1 . . C
    C16 .1098(2) .2797(2) .05919(14) .0499(5) Uani d . 1 . . C
    C21 -.1221(2) .2277(2) -.05111(14) .0479(5) Uani d . 1 . . C
    C22 -.1894(2) .3196(3) -.01243(18) .0674(7) Uani d . 1 . . C
    C23 -.2966(3) .2966(4) .0281(2) .0824(9) Uani d . 1 . . C
    C24 -.3416(3) .1793(4) .0321(2) .0818(9) Uani d . 1 . . C
    O24 -.4501(2) .1467(3) .0709(2) .1246(10) Uani d . 1 . . O
    C25 -.2790(3) .0829(3) -.0057(2) .0789(9) Uani d . 1 . . C
    C26 -.1690(2) .1090(3) -.04661(16) .0607(7) Uani d . 1 . . C
    C31 .0219(2) .1469(2) -.16311(13) .0456(5) Uani d . 1 . . C
    C32 -.0515(2) .1128(2) -.24231(15) .0539(6) Uani d . 1 . . C
    C33 -.0381(2) .0092(3) -.30218(16) .0654(7) Uani d . 1 . . C
    C34 .0494(3) -.0634(3) -.28507(17) .0742(8) Uani d . 1 . . C
    O34 .0667(3) -.1664(2) -.34510(16) .1186(10) Uani d . 1 . . O
    C35 .1233(3) -.0332(3) -.20746(19) .0833(10) Uani d . 1 . . C
    C36 .1092(2) .0714(2) -.14760(16) .0635(7) Uani d . 1 . . C
    C71 -.0010(2) .2593(2) -.09505(14) .0455(5) Uani d . 1 . . C
    C72 -.0144(3) .3670(2) -.14262(17) .0645(7) Uani d . 1 . . C
    C41 .4893(2) -.0528(3) .29823(15) .0651(7) Uani d . 1 . . C
    C42 .3913(3) -.0194(3) .25005(19) .0787(9) Uani d . 1 . . C
    C43 .3781(3) .1004(3) .2502(2) .0794(9) Uani d . 1 . . C
    C44 .4632(2) .1936(3) .29955(16) .0666(8) Uani d . 1 . . C
    O44 .44549(18) .3129(2) .29876(13) .0782(6) Uani d . 1 . . O
    C45 .5623(3) .1642(3) .34770(17) .0764(9) Uani d . 1 . . C
    C46 .5750(3) .0425(3) .34637(17) .0752(9) Uani d . 1 . . C
    C51 .3770(2) -.2499(3) .32807(14) .0580(7) Uani d . 1 . . C
    C52 .3294(3) -.3728(3) .29705(16) .0684(8) Uani d . 1 . . C
    C53 .2232(3) -.4280(3) .32789(17) .0665(7) Uani d . 1 . . C
    C54 .1613(2) -.3623(2) .39225(16) .0548(6) Uani d . 1 . . C
    O54 .05536(17) -.41414(17) .42540(13) .0714(5) Uani d . 1 . . O
    C55 .2075(2) -.2406(2) .42512(16) .0582(6) Uani d . 1 . . C
    C56 .3124(2) -.1856(2) .39303(15) .0590(7) Uani d . 1 . . C
    C61 .6121(2) -.2043(2) .35381(15) .0565(6) Uani d . 1 . . C
    C62 .7230(2) -.2327(2) .32009(15) .0538(6) Uani d . 1 . . C
    C63 .8241(2) -.2501(2) .37246(15) .0556(6) Uani d . 1 . . C
    C64 .8167(2) -.2380(2) .46162(14) .0467(5) Uani d . 1 . . C
    O64 .91283(17) -.26131(18) .51478(12) .0715(5) Uani d . 1 . . O
    C65 .7099(2) -.2042(3) .49766(15) .0623(7) Uani d . 1 . . C
    C66 .6099(2) -.1887(3) .44487(16) .0784(9) Uani d . 1 . . C
    C81 .4974(2) -.1887(3) .29538(15) .0648(7) Uani d . 1 . . C
    C82 .5102(3) -.2486(4) .19793(17) .0922(11) Uani d . 1 . . C
    H1A .9304 .3982 .2337 .139 Uiso calc PR .50 B -1 H
    H1B .9285 .3425 .3107 .139 Uiso calc PR .50 B -1 H
    H2A .7267 .3491 .2610 .087 Uiso calc PR .50 B -1 H
    H2B .7604 .4920 .2724 .087 Uiso calc PR .50 B -1 H
    H3A .7594 .3645 .4132 .066 Uiso calc PR .50 B -1 H
    H3B .8007 .5067 .4261 .066 Uiso calc PR .50 B -1 H
    H4A .6028 .5275 .3802 .066 Uiso calc PR .50 B -1 H
    H5A .6305 .5294 .5281 .063 Uiso calc PR .50 B -1 H
    H5B .5812 .3881 .5067 .063 Uiso calc PR .50 B -1 H
    H6A .4333 .5697 .4750 .063 Uiso calc PR .50 B -1 H
    H6B .3840 .4285 .4538 .063 Uiso calc PR .50 B -1 H
    H7A .3210 .5177 .5843 .083 Uiso calc PR .50 B -1 H
    H7B .4040 .4298 .5997 .083 Uiso calc PR .50 B -1 H
    H12 .2334 .3631 -.1069 .065 Uiso calc R 1 . . H
    H13 .4107 .4077 -.0120 .071 Uiso calc R 1 . . H
    H14 .4276 .3622 .1912 .104 Uiso calc R 1 . . H
    H15 .2121 .2963 .1746 .066 Uiso calc R 1 . . H
    H16 .0341 .2474 .0781 .060 Uiso calc R 1 . . H
    H22 -.1596 .4005 -.0144 .081 Uiso calc R 1 . . H
    H23 -.3388 .3607 .0528 .099 Uiso calc R 1 . . H
    H24 -.4887 .2058 .0818 .187 Uiso calc R 1 . . H
    H25 -.3102 .0023 -.0036 .095 Uiso calc R 1 . . H
    H26 -.1264 .0451 -.0714 .073 Uiso calc R 1 . . H
    H32 -.1113 .1615 -.2551 .065 Uiso calc R 1 . . H
    H33 -.0888 -.0118 -.3546 .078 Uiso calc R 1 . . H
    H34 .0050 -.2190 -.3485 .178 Uiso calc R 1 . . H
    H35 .1825 -.0828 -.1952 .100 Uiso calc R 1 . . H
    H36 .1600 .0916 -.0952 .076 Uiso calc R 1 . . H
    H72A .0617 .3864 -.1700 .097 Uiso calc R 1 . . H
    H72B -.0294 .4376 -.1007 .097 Uiso calc R 1 . . H
    H72C -.0840 .3437 -.1866 .097 Uiso calc R 1 . . H
    H42 .3325 -.0809 .2164 .094 Uiso calc R 1 . . H
    H43 .3113 .1188 .2169 .095 Uiso calc R 1 . . H
    H44 .5025 .3600 .3295 .117 Uiso calc R 1 . . H
    H45 .6208 .2263 .3811 .092 Uiso calc R 1 . . H
    H46 .6429 .0242 .3787 .090 Uiso calc R 1 . . H
    H52 .3706 -.4193 .2542 .082 Uiso calc R 1 . . H
    H53 .1932 -.5101 .3051 .080 Uiso calc R 1 . . H
    H54 .0211 -.4742 .3894 .107 Uiso calc R 1 . . H
    H55 .1674 -.1954 .4693 .070 Uiso calc R 1 . . H
    H56 .3410 -.1030 .4154 .071 Uiso calc R 1 . . H
    H62 .7301 -.2404 .2600 .065 Uiso calc R 1 . . H
    H63 .8976 -.2700 .3474 .067 Uiso calc R 1 . . H
    H64 .9580 -.3038 .4850 .107 Uiso calc R 1 . . H
    H65 .7052 -.1917 .5582 .075 Uiso calc R 1 . . H
    H66 .5375 -.1669 .4706 .094 Uiso calc R 1 . . H
    H82A .4379 -.2387 .1622 .138 Uiso calc R 1 . . H
    H82B .5153 -.3344 .1934 .138 Uiso calc R 1 . . H
    H82C .5852 -.2096 .1780 .138 Uiso calc R 1 . . H
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O8 C9 . 1.423(10) y
    N1 C2 . 1.471(9) y
    C2 C3 . 1.518(7) no
    C3 N4 . 1.470(9) y
    N4 C5 . 1.477(9) y
    C5 C6 . 1.517(5) no
    C6 N7 . 1.467(9) y
    C11 C16 . 1.384(3) no
    C11 C12 . 1.390(3) no
    C11 C71 . 1.543(3) no
    C12 C13 . 1.373(3) no
    C13 C14 . 1.378(3) no
    C14 O14 . 1.369(3) y
    C14 C15 . 1.371(3) no
    C15 C16 . 1.389(3) no
    C21 C26 . 1.378(3) no
    C21 C22 . 1.392(3) no
    C21 C71 . 1.531(3) no
    C22 C23 . 1.358(4) no
    C23 C24 . 1.356(5) no
    C24 O24 . 1.378(4) y
    C24 C25 . 1.395(5) no
    C25 C26 . 1.393(4) no
    C31 C36 . 1.381(3) no
    C31 C32 . 1.388(3) no
    C31 C71 . 1.536(3) no
    C32 C33 . 1.370(3) no
    C33 C34 . 1.365(4) no
    C34 C35 . 1.370(4) no
    C34 O34 . 1.378(3) y
    C35 C36 . 1.381(3) no
    C71 C72 . 1.551(3) no
    C41 C46 . 1.385(4) no
    C41 C42 . 1.390(4) no
    C41 C81 . 1.530(4) no
    C42 C43 . 1.368(4) no
    C43 C44 . 1.375(4) no
    C44 O44 . 1.377(4) y
    C44 C45 . 1.379(4) no
    C45 C46 . 1.385(4) no
    C51 C52 . 1.391(4) no
    C51 C56 . 1.392(3) no
    C51 C81 . 1.540(4) no
    C52 C53 . 1.378(4) no
    C53 C54 . 1.376(3) no
    C54 O54 . 1.379(3) y
    C54 C55 . 1.379(3) no
    C55 C56 . 1.377(4) no
    C61 C62 . 1.373(3) no
    C61 C66 . 1.395(3) no
    C61 C81 . 1.539(3) no
    C62 C63 . 1.379(3) no
    C63 C64 . 1.375(3) no
    C64 C65 . 1.364(3) no
    C64 O64 . 1.371(3) y
    C65 C66 . 1.365(3) no
    C81 C82 . 1.556(3) no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 C2 C3 . . 110.2(6) no
    N4 C3 C2 . . 110.5(5) no
    C3 N4 C5 . . 112.7(9) no
    N4 C5 C6 . . 110.8(6) no
    N7 C6 C5 . . 111.4(6) no
    C16 C11 C12 . . 116.7(2) no
    C16 C11 C71 . . 123.4(2) no
    C12 C11 C71 . . 119.82(19) no
    C13 C12 C11 . . 122.1(2) no
    C12 C13 C14 . . 120.3(2) no
    O14 C14 C15 . . 123.6(2) no
    O14 C14 C13 . . 117.5(2) no
    C15 C14 C13 . . 118.9(2) no
    C14 C15 C16 . . 120.5(2) no
    C11 C16 C15 . . 121.4(2) no
    C26 C21 C22 . . 116.8(2) no
    C26 C21 C71 . . 122.4(2) no
    C22 C21 C71 . . 120.8(2) no
    C23 C22 C21 . . 123.1(3) no
    C24 C23 C22 . . 119.5(3) no
    C23 C24 O24 . . 123.8(3) no
    C23 C24 C25 . . 120.3(3) no
    O24 C24 C25 . . 115.9(4) no
    C26 C25 C24 . . 119.1(3) no
    C21 C26 C25 . . 121.2(3) no
    C36 C31 C32 . . 116.7(2) no
    C36 C31 C71 . . 122.83(19) no
    C32 C31 C71 . . 120.33(19) no
    C33 C32 C31 . . 121.7(2) no
    C34 C33 C32 . . 120.2(2) no
    C33 C34 C35 . . 120.0(2) no
    C33 C34 O34 . . 121.3(2) no
    C35 C34 O34 . . 118.7(2) no
    C34 C35 C36 . . 119.4(2) no
    C35 C36 C31 . . 122.0(2) no
    C21 C71 C31 . . 109.33(18) no
    C21 C71 C11 . . 110.78(17) no
    C31 C71 C11 . . 109.64(17) no
    C21 C71 C72 . . 109.83(19) no
    C31 C71 C72 . . 108.75(19) no
    C11 C71 C72 . . 108.49(18) no
    C46 C41 C42 . . 116.3(3) no
    C46 C41 C81 . . 124.1(2) no
    C42 C41 C81 . . 119.6(3) no
    C43 C42 C41 . . 122.6(3) no
    C42 C43 C44 . . 120.2(3) no
    C43 C44 O44 . . 118.4(2) no
    C43 C44 C45 . . 119.0(3) no
    O44 C44 C45 . . 122.7(3) no
    C44 C45 C46 . . 120.2(3) no
    C45 C46 C41 . . 121.8(2) no
    C52 C51 C56 . . 116.4(3) no
    C52 C51 C81 . . 122.2(2) no
    C56 C51 C81 . . 121.4(2) no
    C53 C52 C51 . . 122.0(2) no
    C54 C53 C52 . . 120.4(3) no
    C53 C54 O54 . . 122.3(2) no
    C53 C54 C55 . . 118.8(3) no
    O54 C54 C55 . . 118.9(2) no
    C56 C55 C54 . . 120.5(2) no
    C55 C56 C51 . . 121.9(3) no
    C62 C61 C66 . . 115.8(2) no
    C62 C61 C81 . . 122.4(2) no
    C66 C61 C81 . . 121.8(2) no
    C61 C62 C63 . . 122.1(2) no
    C64 C63 C62 . . 120.2(2) no
    C65 C64 O64 . . 119.3(2) no
    C65 C64 C63 . . 119.1(2) no
    O64 C64 C63 . . 121.6(2) no
    C64 C65 C66 . . 120.0(2) no
    C65 C66 C61 . . 122.6(2) no
    C41 C81 C51 . . 110.0(2) no
    C41 C81 C61 . . 110.8(2) no
    C51 C81 C61 . . 108.7(2) no
    C41 C81 C82 . . 106.9(2) no
    C51 C81 C82 . . 110.1(2) no
    C61 C81 C82 . . 110.3(2) no
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N1 C2 C3 N4 . . . . 176.9(6) y
    C2 C3 N4 C5 . . . . 176.1(6) y
    C3 N4 C5 C6 . . . . 177.0(5) y
    N4 C5 C6 N7 . . . . -179.9(8) y
    C16 C11 C12 C13 . . . . 1.6(3) no
    C71 C11 C12 C13 . . . . -175.2(2) no
    C11 C12 C13 C14 . . . . -.8(4) no
    C12 C13 C14 O14 . . . . 178.3(2) no
    C12 C13 C14 C15 . . . . -.7(4) no
    O14 C14 C15 C16 . . . . -177.5(2) no
    C13 C14 C15 C16 . . . . 1.4(4) no
    C12 C11 C16 C15 . . . . -.8(3) no
    C71 C11 C16 C15 . . . . 175.8(2) no
    C14 C15 C16 C11 . . . . -.6(4) no
    C26 C21 C22 C23 . . . . -.2(4) no
    C71 C21 C22 C23 . . . . -179.3(2) no
    C21 C22 C23 C24 . . . . .3(5) no
    C22 C23 C24 O24 . . . . -179.3(3) no
    C22 C23 C24 C25 . . . . -.6(5) no
    C23 C24 C25 C26 . . . . .8(4) no
    O24 C24 C25 C26 . . . . 179.6(3) no
    C22 C21 C26 C25 . . . . .4(4) no
    C71 C21 C26 C25 . . . . 179.5(2) no
    C24 C25 C26 C21 . . . . -.7(4) no
    C36 C31 C32 C33 . . . . .0(4) no
    C71 C31 C32 C33 . . . . -176.3(2) no
    C31 C32 C33 C34 . . . . -.3(4) no
    C32 C33 C34 C35 . . . . .6(5) no
    C32 C33 C34 O34 . . . . -178.5(3) no
    C33 C34 C35 C36 . . . . -.7(5) no
    O34 C34 C35 C36 . . . . 178.4(3) no
    C34 C35 C36 C31 . . . . .4(5) no
    C32 C31 C36 C35 . . . . -.1(4) no
    C71 C31 C36 C35 . . . . 176.1(3) no
    C26 C21 C71 C31 . . . . 24.6(3) no
    C22 C21 C71 C31 . . . . -156.3(2) no
    C26 C21 C71 C11 . . . . -96.3(2) no
    C22 C21 C71 C11 . . . . 82.8(2) no
    C26 C21 C71 C72 . . . . 143.8(2) no
    C22 C21 C71 C72 . . . . -37.1(3) y
    C36 C31 C71 C21 . . . . -102.3(3) no
    C32 C31 C71 C21 . . . . 73.8(3) no
    C36 C31 C71 C11 . . . . 19.3(3) no
    C32 C31 C71 C11 . . . . -164.6(2) no
    C36 C31 C71 C72 . . . . 137.8(2) no
    C32 C31 C71 C72 . . . . -46.2(3) y
    C16 C11 C71 C21 . . . . 13.2(3) no
    C12 C11 C71 C21 . . . . -170.3(2) no
    C16 C11 C71 C31 . . . . -107.6(2) no
    C12 C11 C71 C31 . . . . 69.0(3) no
    C16 C11 C71 C72 . . . . 133.8(2) no
    C12 C11 C71 C72 . . . . -49.7(3) y
    C46 C41 C42 C43 . . . . -.7(4) no
    C81 C41 C42 C43 . . . . 179.5(3) no
    C41 C42 C43 C44 . . . . -.2(5) no
    C42 C43 C44 O44 . . . . -179.2(3) no
    C42 C43 C44 C45 . . . . .7(4) no
    C43 C44 C45 C46 . . . . -.3(4) no
    O44 C44 C45 C46 . . . . 179.6(3) no
    C44 C45 C46 C41 . . . . -.7(4) no
    C42 C41 C46 C45 . . . . 1.2(4) no
    C81 C41 C46 C45 . . . . -179.1(2) no
    C56 C51 C52 C53 . . . . .8(4) no
    C81 C51 C52 C53 . . . . 178.5(2) no
    C51 C52 C53 C54 . . . . -1.0(4) no
    C52 C53 C54 O54 . . . . -179.5(2) no
    C52 C53 C54 C55 . . . . .1(4) no
    C53 C54 C55 C56 . . . . 1.0(4) no
    O54 C54 C55 C56 . . . . -179.4(2) no
    C54 C55 C56 C51 . . . . -1.2(4) no
    C52 C51 C56 C55 . . . . .2(4) no
    C81 C51 C56 C55 . . . . -177.5(2) no
    C66 C61 C62 C63 . . . . 2.8(4) no
    C81 C61 C62 C63 . . . . -178.1(3) no
    C61 C62 C63 C64 . . . . -.6(4) no
    C62 C63 C64 C65 . . . . -2.5(4) no
    C62 C63 C64 O64 . . . . 176.3(2) no
    O64 C64 C65 C66 . . . . -175.6(3) no
    C63 C64 C65 C66 . . . . 3.2(4) no
    C64 C65 C66 C61 . . . . -1.0(5) no
    C62 C61 C66 C65 . . . . -2.0(5) no
    C81 C61 C66 C65 . . . . 178.9(3) no
    C46 C41 C81 C51 . . . . 120.9(3) no
    C42 C41 C81 C51 . . . . -59.3(3) no
    C46 C41 C81 C61 . . . . .7(3) no
    C42 C41 C81 C61 . . . . -179.6(2) no
    C46 C41 C81 C82 . . . . -119.5(3) no
    C42 C41 C81 C82 . . . . 60.2(3) y
    C52 C51 C81 C41 . . . . 149.3(2) no
    C56 C51 C81 C41 . . . . -33.1(3) no
    C52 C51 C81 C61 . . . . -89.2(3) no
    C56 C51 C81 C61 . . . . 88.4(3) no
    C52 C51 C81 C82 . . . . 31.7(3) y
    C56 C51 C81 C82 . . . . -150.7(2) no
    C62 C61 C81 C41 . . . . -100.2(3) no
    C66 C61 C81 C41 . . . . 78.9(3) no
    C62 C61 C81 C51 . . . . 138.8(3) no
    C66 C61 C81 C51 . . . . -42.1(4) no
    C62 C61 C81 C82 . . . . 18.0(4) y
    C66 C61 C81 C82 . . . . -162.9(3) no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1 H1B O34 2_655 .89 2.15 3.026(8) 168 yes
    O14 H14 O44 . .82 1.87 2.667(3) 164 yes
    O24 H24 O14 1_455 .82 2.26 3.061(4) 165 yes
    O34 H34 O64 1_454 .82 2.24 2.627(3) 109 yes
    O44 H44 N4 . .82 1.69 2.504(9) 176 yes
    O44 H44 N7 2_666 .82 2.00 2.796(9) 164 yes
    O54 H54 N1 1_445 .82 2.04 2.840(9) 166 yes
    O54 H54 O8 2_556 .82 2.00 2.765(6) 156 yes
    O64 H64 O54 1_655 .82 1.86 2.677(3) 173 yes
    C45 H45 N4 . .93 2.57 3.198(9) 126 no
data_9828
_chemical_name_systematic
;
Bis(2-aminoethyl)amine-3,5-dihydroxybenzoic acid (1/2)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C4 H15 N3, 2(C7 H5 O4)'
_chemical_formula_sum     'C18 H25 N3 O8'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_weight     411.41
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y+1/2, z+1/2'
_cell_length_a     8.2469(7)
_cell_length_b     10.527(2)
_cell_length_c     23.052(3)
_cell_angle_alpha     90.00
_cell_angle_beta     98.144(9)
_cell_angle_gamma     90.00
_cell_volume     1981.0(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     9.95
_cell_measurement_theta_max     15.06
_cell_measurement_temperature     294.0(10)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     .41
_exptl_crystal_size_mid     .41
_exptl_crystal_size_min     .22
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.379
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     872
_exptl_absorpt_coefficient_mu     .109
_exptl_absorpt_correction_type     none
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
 ?  #Insert any special details here.
;
_diffrn_ambient_temperature     294.0(10)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_radiation_source     'X-ray tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     'θ/2θ'
_diffrn_reflns_number     3807
_diffrn_reflns_av_R_equivalents     .014
_diffrn_reflns_av_sigmaI/netI     .1478
_diffrn_reflns_theta_min     2.13
_diffrn_reflns_theta_max     25.15
_diffrn_reflns_theta_full     25.15
_diffrn_measured_fraction_theta_max     .997
_diffrn_measured_fraction_theta_full     .997
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     27
_diffrn_standards_number     3
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     'no decay, variation  0.6'
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    0 2 4
    0 -2 4
    -2 -1 4
_reflns_number_total     3555
_reflns_number_gt     1536
_reflns_threshold_expression     >2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     .1528
_refine_ls_R_factor_gt     .0561
_refine_ls_wR_factor_ref     .0826
_refine_ls_goodness_of_fit_ref     .831
_refine_ls_restrained_S_all     .831
_refine_ls_number_reflns     3555
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0198P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     .000
_refine_ls_shift/su_mean     .000
_refine_diff_density_max     .282
_refine_diff_density_min     -.209
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef     .0042(4)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_cell_refinement     'SET4 & CELDIM (Enraf-Nonius, 1992)'
_computing_data_reduction     'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997a)'
_computing_structure_refinement     'NRCVAX96 and SHELXL97 (Sheldrick, 1997b)'
_computing_molecular_graphics
                          'NRCVAX96, ORTEP (Johnson, 1976), PLATON (Spek, 1998)'
_computing_publication_material
              'NRCVAX96, SHELXL97  and WordPerfect macro PREP8 (Ferguson, 1998)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    O11 -.0306(3) .5856(2) .12453(10) .0437(7) Uani d . 1 . . O
    O12 .0594(3) .4307(2) .07225(10) .0346(6) Uani d . 1 . . O
    O13 -.4668(3) .2424(2) -.03663(10) .0417(7) Uani d . 1 . . O
    O15 -.6295(3) .4914(3) .11708(11) .0438(8) Uani d . 1 . . O
    C11 -.2280(4) .4454(3) .07282(15) .0251(8) Uani d . 1 . . C
    C12 -.2646(4) .3650(3) .02457(14) .0259(9) Uani d . 1 . . C
    C13 -.4230(4) .3241(3) .00992(14) .0255(8) Uani d . 1 . . C
    C14 -.5478(4) .3630(3) .04053(14) .0310(9) Uani d . 1 . . C
    C15 -.5117(4) .4448(3) .08674(14) .0299(9) Uani d . 1 . . C
    C16 -.3515(4) .4846(3) .10452(15) .0305(9) Uani d . 1 . . C
    C17 -.0542(4) .4907(4) .09100(14) .0282(9) Uani d . 1 . . C
    O21 .2617(3) .3125(2) .26003(9) .0374(7) Uani d . 1 . . O
    O22 .4824(3) .1924(2) .28350(9) .0383(7) Uani d . 1 . . O
    O23 .3522(3) -.1750(2) .13473(9) .0412(7) Uani d . 1 . . O
    O25 .0873(3) .1855(2) .04779(9) .0376(7) Uani d . 1 . . O
    C21 .3086(4) .1428(3) .19602(14) .0256(9) Uani d . 1 . . C
    C22 .3563(4) .0170(3) .19337(14) .0285(9) Uani d . 1 . . C
    C23 .3136(4) -.0494(3) .14158(15) .0288(9) Uani d . 1 . . C
    C24 .2261(4) .0082(3) .09256(14) .0287(9) Uani d . 1 . . C
    C25 .1767(4) .1324(3) .09611(14) .0277(9) Uani d . 1 . . C
    C26 .2147(4) .1995(3) .14824(13) .0273(9) Uani d . 1 . . C
    C27 .3524(5) .2221(3) .25015(15) .0293(9) Uani d . 1 . . C
    N1 -.7850(3) -.0774(3) -.27863(11) .0380(8) Uani d . 1 . . N
    C2 -.8502(5) -.1813(4) -.24454(15) .0474(11) Uani d . 1 . . C
    C3 -.7809(5) -.1697(4) -.18110(16) .0506(12) Uani d . 1 . . C
    N4 -.8333(4) -.0508(3) -.15883(13) .0483(9) Uani d . 1 . . N
    C5 -.7592(5) -.0222(4) -.09821(16) .0586(14) Uani d . 1 . . C
    C6 -.8209(5) .1057(4) -.08249(17) .0593(14) Uani d . 1 . . C
    N7 -.7617(3) .2066(3) -.11871(11) .0365(8) Uani d . 1 . . N
    H13 -.3946 .2420 -.0577 .063 Uiso calc R 1 . . H
    H15 -.7195 .4650 .1023 .066 Uiso calc R 1 . . H
    H12 -.1834 .3397 .0028 .031 Uiso calc R 1 . . H
    H14 -.6543 .3338 .0298 .037 Uiso calc R 1 . . H
    H16 -.3269 .5368 .1371 .037 Uiso calc R 1 . . H
    H23 .4026 -.2021 .1654 .062 Uiso calc R 1 . . H
    H25 .0692 .2603 .0544 .056 Uiso calc R 1 . . H
    H22 .4159 -.0222 .2258 .034 Uiso calc R 1 . . H
    H24 .2011 -.0368 .0577 .034 Uiso calc R 1 . . H
    H26 .1773 .2822 .1511 .033 Uiso calc R 1 . . H
    H1A -.7925 -.0038 -.2602 .057 Uiso calc R 1 . . H
    H1B -.8431 -.0734 -.3142 .057 Uiso calc R 1 . . H
    H1C -.6806 -.0931 -.2818 .057 Uiso calc R 1 . . H
    H2A -.8207 -.2630 -.2594 .057 Uiso calc R 1 . . H
    H2B -.9687 -.1762 -.2489 .057 Uiso calc R 1 . . H
    H3A -.8188 -.2398 -.1592 .061 Uiso calc R 1 . . H
    H3B -.6623 -.1728 -.1767 .061 Uiso calc R 1 . . H
    H4A -.9430 -.0523 -.1604 .058 Uiso calc R 1 . . H
    H4B -.8084 .0123 -.1824 .058 Uiso calc PR .00 . . H
    H5A -.6407 -.0210 -.0954 .070 Uiso calc R 1 . . H
    H5B -.7900 -.0865 -.0717 .070 Uiso calc R 1 . . H
    H6A -.9397 .1053 -.0884 .071 Uiso calc R 1 . . H
    H6B -.7838 .1229 -.0414 .071 Uiso calc R 1 . . H
    H7A -.6597 .2278 -.1039 .055 Uiso calc R 1 . . H
    H7B -.8262 .2744 -.1188 .055 Uiso calc R 1 . . H
    H7C -.7634 .1786 -.1552 .055 Uiso calc R 1 . . H
_geom_special_details
;
Mean-plane data from final SHELXL refinement run:-
 Least-squares planes (x,y,z in crystal coordinates) and deviations from them
 (* indicates atom used to define plane)
 - 0.7498(0.0083) x + 8.3053(0.0073) y - 13.5694(0.0230) z = 2.8830(0.0060)
 *   -0.0005(0.0029)  C11
 *    0.0135(0.0025)  C12
 *   -0.0089(0.0024)  C13
 *   -0.0077(0.0026)  C14
 *    0.0178(0.0026)  C15
 *   -0.0126(0.0027)  C16
 *   -0.0015(0.0021)  C17
      0.3138(0.0040)  O11
     -0.3309(0.0042)  O12
     -0.0224(0.0044)  O13
      0.0813(0.0050)  O15
 Rms deviation of fitted atoms =   0.0107
  0.2890(0.0142) x + 6.3450(0.0131) y - 18.3048(0.0219) z = 1.4286(0.0084)
 Angle to previous plane (with approximate esd) = 16.9(2)
 *   -0.0010(0.0008)  C11
 *    0.0036(0.0027)  C17
 *   -0.0013(0.0010)  O11
 *   -0.0013(0.0010)  O12
 Rms deviation of fitted atoms =   0.0021
  7.4222(0.0047) x + 3.1324(0.0117) y - 10.2077(0.0203) z = 0.7364(0.0041)
 Angle to previous plane (with approximate esd) = 62.3(2)
 *    0.0003(0.0030)  C21
 *   -0.0127(0.0026)  C22
 *   -0.0086(0.0025)  C23
 *    0.0223(0.0026)  C24
 *    0.0086(0.0025)  C25
 *   -0.0312(0.0027)  C26
 *    0.0212(0.0021)  C27
     -0.4697(0.0039)  O21
      0.5531(0.0041)  O22
     -0.0456(0.0047)  O23
      0.0047(0.0045)  O25
 Rms deviation of fitted atoms =   0.0178
 - 4.9682(0.0099) x - 6.4852(0.0132) y + 13.5474(0.0319) z = 0.1967(0.0113)
 Angle to previous plane (with approximate esd) = 27.5(2)
 *   -0.0003(0.0008)  C21
 *    0.0010(0.0029)  C27
 *   -0.0004(0.0010)  O21
 *   -0.0004(0.0010)  O22
 Rms deviation of fitted atoms =   0.0006
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O11 C17 . 1.261(4) y
    O12 C17 . 1.257(4) y
    O13 C13 . 1.382(3) y
    O15 C15 . 1.366(4) y
    C11 C12 . 1.396(4) no
    C11 C16 . 1.398(4) no
    C11 C17 . 1.512(4) no
    C12 C13 . 1.372(4) no
    C13 C14 . 1.389(4) no
    C14 C15 . 1.369(4) no
    C15 C16 . 1.392(4) no
    O21 C27 . 1.250(4) y
    O22 C27 . 1.268(4) y
    O23 C23 . 1.374(4) y
    O25 C25 . 1.365(3) y
    C21 C22 . 1.386(4) no
    C21 C26 . 1.388(4) no
    C21 C27 . 1.502(4) no
    C22 C23 . 1.385(4) no
    C23 C24 . 1.391(4) no
    C24 C25 . 1.376(4) no
    C25 C26 . 1.390(4) no
    N1 C2 . 1.491(4) y
    C2 C3 . 1.497(4) no
    C3 N4 . 1.442(4) y
    N4 C5 . 1.475(4) y
    C5 C6 . 1.501(5) no
    C6 N7 . 1.477(4) y
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C12 C11 C16 . . 120.3(3) no
    C12 C11 C17 . . 120.1(3) no
    C16 C11 C17 . . 119.6(3) no
    C13 C12 C11 . . 118.5(3) no
    C12 C13 O13 . . 121.4(3) no
    C12 C13 C14 . . 122.0(3) no
    O13 C13 C14 . . 116.6(3) no
    C15 C14 C13 . . 119.1(3) no
    O15 C15 C14 . . 122.2(3) no
    O15 C15 C16 . . 117.1(3) no
    C14 C15 C16 . . 120.8(3) no
    C15 C16 C11 . . 119.3(3) no
    O12 C17 O11 . . 123.4(3) no
    O12 C17 C11 . . 118.0(3) no
    O11 C17 C11 . . 118.5(3) no
    C22 C21 C26 . . 120.4(3) no
    C22 C21 C27 . . 122.1(3) no
    C26 C21 C27 . . 117.5(3) no
    C23 C22 C21 . . 118.8(3) no
    O23 C23 C22 . . 123.4(3) no
    O23 C23 C24 . . 115.4(3) no
    C22 C23 C24 . . 121.3(3) no
    C25 C24 C23 . . 119.4(3) no
    O25 C25 C24 . . 118.1(3) no
    O25 C25 C26 . . 121.8(3) no
    C24 C25 C26 . . 120.1(3) no
    C21 C26 C25 . . 120.0(3) no
    O21 C27 O22 . . 123.7(3) no
    O21 C27 C21 . . 119.6(3) no
    O22 C27 C21 . . 116.7(3) no
    N1 C2 C3 . . 109.8(3) no
    N4 C3 C2 . . 109.0(3) no
    C3 N4 C5 . . 114.2(3) no
    N4 C5 C6 . . 107.6(3) no
    N7 C6 C5 . . 111.0(3) no
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C16 C11 C12 C13 . . . . -1.1(5) no
    C17 C11 C12 C13 . . . . 178.9(3) no
    C11 C12 C13 O13 . . . . -178.7(3) no
    C11 C12 C13 C14 . . . . 1.8(5) no
    C12 C13 C14 C15 . . . . .1(5) no
    O13 C13 C14 C15 . . . . -179.4(3) no
    C13 C14 C15 O15 . . . . 177.0(3) no
    C13 C14 C15 C16 . . . . -2.6(5) no
    O15 C15 C16 C11 . . . . -176.4(3) no
    C14 C15 C16 C11 . . . . 3.3(5) no
    C12 C11 C16 C15 . . . . -1.3(5) no
    C17 C11 C16 C15 . . . . 178.6(3) no
    C12 C11 C17 O12 . . . . -17.9(5) no
    C16 C11 C17 O12 . . . . 162.2(3) no
    C12 C11 C17 O11 . . . . 162.8(3) no
    C16 C11 C17 O11 . . . . -17.1(5) no
    C26 C21 C22 C23 . . . . 2.3(5) no
    C27 C21 C22 C23 . . . . -178.9(3) no
    C21 C22 C23 O23 . . . . -178.7(3) no
    C21 C22 C23 C24 . . . . .7(5) no
    O23 C23 C24 C25 . . . . 177.5(3) no
    C22 C23 C24 C25 . . . . -1.9(5) no
    C23 C24 C25 O25 . . . . -178.3(3) no
    C23 C24 C25 C26 . . . . .2(5) no
    C22 C21 C26 C25 . . . . -4.0(5) no
    C27 C21 C26 C25 . . . . 177.1(3) no
    O25 C25 C26 C21 . . . . -178.8(3) no
    C24 C25 C26 C21 . . . . 2.7(5) no
    C22 C21 C27 O21 . . . . -152.5(3) no
    C26 C21 C27 O21 . . . . 26.3(5) no
    C22 C21 C27 O22 . . . . 27.7(5) no
    C26 C21 C27 O22 . . . . -153.5(3) no
    N1 C2 C3 N4 . . . . 62.5(4) y
    C2 C3 N4 C5 . . . . -174.1(3) y
    C3 N4 C5 C6 . . . . 178.0(3) y
    N4 C5 C6 N7 . . . . -65.4(4) y
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1 H1A O21 4_454 .89 2.10 2.936(4) 156 yes
    N1 H1B O11 4_454 .89 1.95 2.795(3) 159 yes
    N1 H1C O22 3_555 .89 1.95 2.790(4) 158 yes
    N7 H7A O13 . .89 2.06 2.887(4) 153 yes
    N7 H7B O11 3_465 .89 1.88 2.770(4) 176 yes
    N7 H7C O21 4_454 .89 2.00 2.836(3) 157 yes
    O13 H13 O23 3_555 .82 1.99 2.668(3) 140 yes
    O15 H15 O12 1_455 .82 1.89 2.703(4) 170 yes
    O23 H23 O22 2_645 .82 1.79 2.576(3) 160 yes
    O25 H25 O12 . .82 1.84 2.659(3) 172 yes
    C6 H6B O25 1_455 .97 2.53 3.308(5) 137 no
    C26 H26 O12 . .93 2.49 3.162(4) 130 no
data_9733frav
_chemical_name_systematic
;
Tris(2-aminoethyl)amine-4,4'-biphenol-methanol (1/3/1)
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(C6 H19 N4), 5(C12 H10 O2), C12 H8 O2, 2(C H4 O)'
_chemical_formula_sum     'C86 H104 N8 O14'
_chemical_formula_weight     1473.77
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     10.0041(2)
_cell_length_b     41.5502(7)
_cell_length_c     10.27150(10)
_cell_angle_alpha     90.00
_cell_angle_beta     112.7460(10)
_cell_angle_gamma     90.00
_cell_volume     3937.52(11)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     23654
_cell_measurement_theta_min     .98
_cell_measurement_theta_max     28.22
_cell_measurement_temperature     293.0(10)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     .20
_exptl_crystal_size_mid     .20
_exptl_crystal_size_min     .15
_exptl_crystal_density_diffrn     1.243
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1576
_exptl_absorpt_coefficient_mu     .085
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
?
;
_diffrn_ambient_temperature     293.0(10)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_radiation_source     'fine-focus sealed X-ray tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens-CCD'
_diffrn_measurement_method     'ω scans'
_diffrn_reflns_number     23654
_diffrn_reflns_av_R_equivalents     .0397
_diffrn_reflns_av_sigmaI/netI     .0427
_diffrn_reflns_theta_min     .98
_diffrn_reflns_theta_max     28.22
_diffrn_reflns_theta_full     25.0
_diffrn_measured_fraction_theta_max     .929
_diffrn_measured_fraction_theta_full     .991
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     54
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     13
_diffrn_standards_decay_%     negligible
_reflns_number_total     9156
_reflns_number_gt     6625
_reflns_threshold_expression     >2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     .0837
_refine_ls_R_factor_gt     .0572
_refine_ls_wR_factor_ref     .1433
_refine_ls_goodness_of_fit_ref     1.047
_refine_ls_restrained_S_all     1.047
_refine_ls_number_reflns     9156
_refine_ls_number_parameters     986
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0627P)²+0.8778P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     .000
_refine_ls_shift/su_mean     .000
_refine_diff_density_max     .175
_refine_diff_density_min     -.209
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef     .0021(6)
_refine_ls_abs_structure_details     'Flack (1983)'
_refine_ls_abs_structure_Flack     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Siemens, 1996)'
_computing_cell_refinement     'SAINT (Siemens, 1996)'
_computing_data_reduction     'SAINT (Siemens, 1996)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)'
_computing_structure_refinement     'NRCVAX-96 and SHELXL-97 (Sheldrick, 1997b)'
_computing_molecular_graphics
                         'NRCVAX-96, ORTEP (Johnson, 1976), PLATON (Spek, 1999)'
_computing_publication_material
         'NRCVAX-96, SHELXL-97  and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    N1 .0279(4) .00022(8) .7058(3) .0535(8) Uani d . 1 . . N
    N11 .1619(4) .04716(9) .5602(4) .0636(9) Uani d . 1 . . N
    N12 .0407(5) .05512(9) .9008(4) .0684(10) Uani d . 1 . . N
    N13 -.2670(4) .01894(9) .5029(4) .0600(9) Uani d . 1 . . N
    C1A .1308(5) -.00833(11) .6410(5) .0626(11) Uani d . 1 . . C
    C2A .2316(5) .01885(11) .6434(5) .0619(11) Uani d . 1 . . C
    C3A .0987(5) -.00054(12) .8603(5) .0635(11) Uani d . 1 . . C
    C4A .0283(6) .02108(13) .9328(5) .0723(13) Uani d . 1 . . C
    C5A -.0974(5) -.02128(11) .6577(5) .0616(11) Uani d . 1 . . C
    C6A -.2057(5) -.01375(10) .5123(5) .0634(11) Uani d . 1 . . C
    N2 -.6380(3) .85650(8) .8524(4) .0510(8) Uani d . 1 . . N
    N21 -.6586(4) .80779(10) .6273(4) .0682(10) Uani d . 1 . . N
    N22 -.7560(4) .80628(9) 1.0061(4) .0663(10) Uani d . 1 . . N
    N23 -.3388(4) .83617(9) 1.0421(4) .0633(9) Uani d . 1 . . N
    C1B -.7158(5) .86022(11) .6979(5) .0659(12) Uani d . 1 . . C
    C2B -.6492(5) .84236(13) .6120(5) .0700(12) Uani d . 1 . . C
    C3B -.7344(5) .86235(10) .9259(5) .0626(11) Uani d . 1 . . C
    C4B -.8309(5) .83349(11) .9217(5) .0623(11) Uani d . 1 . . C
    C5B -.5127(5) .87777(11) .9008(6) .0692(13) Uani d . 1 . . C
    C6B -.4001(5) .86933(11) 1.0400(5) .0685(12) Uani d . 1 . . C
    O1 -.0947(4) .07435(7) .6341(3) .0644(8) Uani d . 1 . . O
    O2 .0129(4) .30467(7) .4607(3) .0645(8) Uani d . 1 . . O
    C11 -.0816(4) .10668(10) .6160(4) .0516(9) Uani d . 1 . . C
    C12 -.0199(6) .12773(11) .7251(5) .0722(13) Uani d . 1 . . C
    C13 -.0076(6) .15998(11) .7003(5) .0698(13) Uani d . 1 . . C
    C14 -.0552(4) .17265(9) .5639(4) .0466(8) Uani d . 1 . . C
    C15 -.1189(5) .15078(11) .4545(5) .0610(11) Uani d . 1 . . C
    C16 -.1311(5) .11845(11) .4808(5) .0632(11) Uani d . 1 . . C
    C21 -.0018(4) .27303(9) .4889(5) .0513(9) Uani d . 1 . . C
    C22 -.0390(5) .25130(11) .3813(5) .0657(12) Uani d . 1 . . C
    C23 -.0568(5) .21922(11) .4053(4) .0631(11) Uani d . 1 . . C
    C24 -.0380(4) .20722(9) .5387(4) .0476(9) Uani d . 1 . . C
    C25 .0000(5) .23025(10) .6446(5) .0582(10) Uani d . 1 . . C
    C26 .0171(5) .26233(10) .6225(5) .0594(11) Uani d . 1 . . C
    O3 .1353(3) .34186(6) .6819(3) .0511(6) Uani d . 1 . . O
    O4 -.5161(3) .51324(6) .7652(3) .0496(6) Uani d . 1 . . O
    C31 .0453(4) .36533(9) .6919(4) .0445(8) Uani d . 1 . . C
    C32 -.0368(5) .36124(11) .7702(6) .0754(15) Uani d . 1 . . C
    C33 -.1277(6) .38507(11) .7808(6) .0780(16) Uani d . 1 . . C
    C34 -.1400(4) .41478(8) .7175(4) .0425(8) Uani d . 1 . . C
    C35 -.0581(6) .41819(11) .6377(6) .0717(14) Uani d . 1 . . C
    C36 .0322(6) .39458(11) .6255(6) .0766(15) Uani d . 1 . . C
    C41 -.4241(4) .49001(9) .7560(4) .0452(8) Uani d . 1 . . C
    C42 -.3412(5) .49447(11) .6797(6) .0705(13) Uani d . 1 . . C
    C43 -.2500(6) .47051(11) .6691(6) .0740(14) Uani d . 1 . . C
    C44 -.2360(4) .44092(9) .7339(4) .0433(8) Uani d . 1 . . C
    C45 -.3165(6) .43739(10) .8142(5) .0726(14) Uani d . 1 . . C
    C46 -.4097(6) .46058(12) .8246(6) .0752(15) Uani d . 1 . . C
    O5 -.3939(4) .54994(7) .9872(3) .0732(9) Uani d . 1 . . O
    O6 -.5259(3) .78530(7) .8895(3) .0620(7) Uani d . 1 . . O
    C51 -.4095(4) .58244(10) .9660(4) .0537(10) Uani d . 1 . . C
    C52 -.3817(6) .60179(12) 1.0831(5) .0782(15) Uani d . 1 . . C
    C53 -.3967(6) .63505(11) 1.0684(5) .0739(13) Uani d . 1 . . C
    C54 -.4391(4) .65018(9) .9380(4) .0465(8) Uani d . 1 . . C
    C55 -.4662(5) .62986(10) .8235(5) .0621(11) Uani d . 1 . . C
    C56 -.4530(5) .59675(10) .8353(5) .0653(12) Uani d . 1 . . C
    C61 -.5012(4) .75285(9) .8973(4) .0488(9) Uani d . 1 . . C
    C62 -.5390(6) .73324(11) .7787(5) .0715(13) Uani d . 1 . . C
    C63 -.5161(6) .70054(11) .7930(5) .0697(13) Uani d . 1 . . C
    C64 -.4569(4) .68566(9) .9243(4) .0473(9) Uani d . 1 . . C
    C65 -.4198(5) .70564(11) 1.0400(5) .0646(11) Uani d . 1 . . C
    C66 -.4403(5) .73852(11) 1.0269(5) .0667(12) Uani d . 1 . . C
    O7 .0393(3) .76579(8) 1.0143(4) .0713(9) Uani d . 1 . . O
    O8 .0372(3) .53720(8) .7526(4) .0739(9) Uani d . 1 . . O
    C71 .0461(5) .73364(11) .9865(5) .0571(10) Uani d . 1 . . C
    C72 .1725(5) .71882(12) .9936(5) .0655(12) Uani d . 1 . . C
    C73 .1731(5) .68650(11) .9648(5) .0627(11) Uani d . 1 . . C
    C74 .0498(4) .66731(11) .9270(4) .0525(9) Uani d . 1 . . C
    C75 -.0748(5) .68300(12) .9231(6) .0694(13) Uani d . 1 . . C
    C76 -.0774(5) .71537(12) .9518(6) .0697(12) Uani d . 1 . . C
    C81 .0472(5) .56811(11) .8018(4) .0572(10) Uani d . 1 . . C
    C82 -.0804(5) .58481(12) .7743(5) .0648(11) Uani d . 1 . . C
    C83 -.0792(5) .61633(11) .8164(5) .0622(11) Uani d . 1 . . C
    C84 .0502(4) .63284(11) .8896(4) .0535(9) Uani d . 1 . . C
    C85 .1770(5) .61499(12) .9205(6) .0704(12) Uani d . 1 . . C
    C86 .1761(5) .58348(12) .8777(5) .0668(12) Uani d . 1 . . C
    O9 .2761(3) .50093(7) .8353(3) .0603(7) Uani d . 1 . . O
    O10 .3438(3) .35431(7) 1.6140(3) .0629(8) Uani d . 1 . . O
    C91 .2905(4) .48082(9) .9445(4) .0482(9) Uani d . 1 . . C
    C92 .4136(4) .47882(11) 1.0646(5) .0591(11) Uani d . 1 . . C
    C93 .4200(4) .45827(10) 1.1728(5) .0575(10) Uani d . 1 . . C
    C94 .3038(4) .43918(9) 1.1661(4) .0465(8) Uani d . 1 . . C
    C95 .1790(5) .44230(11) 1.0450(5) .0640(12) Uani d . 1 . . C
    C96 .1720(5) .46232(13) .9367(5) .0714(13) Uani d . 1 . . C
    C101 .3289(4) .37458(9) 1.5044(4) .0497(9) Uani d . 1 . . C
    C102 .2100(5) .37429(11) 1.3781(5) .0626(11) Uani d . 1 . . C
    C103 .2025(5) .39488(11) 1.2702(5) .0640(12) Uani d . 1 . . C
    C104 .3117(4) .41688(9) 1.2830(4) .0448(8) Uani d . 1 . . C
    C105 .4284(5) .41684(12) 1.4108(5) .0677(12) Uani d . 1 . . C
    C106 .4372(5) .39590(13) 1.5186(5) .0735(13) Uani d . 1 . . C
    O11 .5664(3) .31267(7) 1.6663(4) .0703(9) Uani d . 1 . . O
    O12 .3808(4) .07904(8) 1.5392(4) .0770(9) Uani d . 1 . . O
    C111 .5330(5) .28061(10) 1.6405(4) .0535(10) Uani d . 1 . . C
    C112 .3930(5) .26881(11) 1.5947(5) .0633(12) Uani d . 1 . . C
    C113 .3676(5) .23649(12) 1.5729(5) .0672(12) Uani d . 1 . . C
    C114 .4781(4) .21414(10) 1.5962(4) .0483(9) Uani d . 1 . . C
    C115 .6165(4) .22684(11) 1.6400(5) .0615(11) Uani d . 1 . . C
    C116 .6456(5) .25915(11) 1.6611(5) .0658(12) Uani d . 1 . . C
    C121 .3991(5) .11176(11) 1.5510(5) .0605(11) Uani d . 1 . . C
    C122 .5331(6) .12433(12) 1.5704(7) .0829(16) Uani d . 1 . . C
    C123 .5578(5) .15692(12) 1.5839(7) .0805(15) Uani d . 1 . . C
    C124 .4502(4) .17880(10) 1.5789(4) .0506(9) Uani d . 1 . . C
    C125 .3155(4) .16538(11) 1.5544(5) .0609(11) Uani d . 1 . . C
    C126 .2905(4) .13292(12) 1.5422(5) .0618(11) Uani d . 1 . . C
    O13 -.1857(4) .80849(10) .8921(4) .0890(11) Uani d . 1 . . O
    C1 -.2518(6) .79664(15) .7534(6) .0840(15) Uani d . 1 . . C
    O14 -.4093(5) .03723(10) .6722(5) .0936(11) Uani d . 1 . . O
    C2 -.3511(8) .0525(2) .7991(8) .119(2) Uani d . 1 . . C
    H11A .1019 .0559 .5955 .095 Uiso calc R 1 . . H
    H11B .1122 .0413 .4710 .095 Uiso calc R 1 . . H
    H12A .0303 .0674 .9673 .103 Uiso calc R 1 . . H
    H12B .1274 .0587 .8982 .103 Uiso calc R 1 . . H
    H13A -.3309 .0224 .4154 .090 Uiso calc R 1 . . H
    H13B -.1960 .0334 .5243 .090 Uiso calc R 1 . . H
    H13C -.3109 .0207 .5632 .090 Uiso calc R 1 . . H
    H1A1 .0770 -.0148 .5439 .075 Uiso calc R 1 . . H
    H1A2 .1879 -.0266 .6908 .075 Uiso calc R 1 . . H
    H2A1 .2832 .0255 .7406 .074 Uiso calc R 1 . . H
    H2A2 .3028 .0108 .6089 .074 Uiso calc R 1 . . H
    H3A1 .1992 .0058 .8879 .076 Uiso calc R 1 . . H
    H3A2 .0975 -.0225 .8923 .076 Uiso calc R 1 . . H
    H4A1 -.0733 .0154 .9027 .087 Uiso calc R 1 . . H
    H4A2 .0739 .0178 1.0340 .087 Uiso calc R 1 . . H
    H5A1 -.1452 -.0201 .7236 .074 Uiso calc R 1 . . H
    H5A2 -.0637 -.0432 .6589 .074 Uiso calc R 1 . . H
    H6A1 -.1593 -.0156 .4455 .076 Uiso calc R 1 . . H
    H6A2 -.2837 -.0294 .4865 .076 Uiso calc R 1 . . H
    H21A -.6141 .7978 .5787 .102 Uiso calc R 1 . . H
    H21B -.7513 .8019 .5946 .102 Uiso calc R 1 . . H
    H22A -.7068 .8127 1.0945 .099 Uiso calc R 1 . . H
    H22B -.6950 .7981 .9708 .099 Uiso calc R 1 . . H
    H23A -.2743 .8318 1.1284 .095 Uiso calc R 1 . . H
    H23B -.2957 .8353 .9808 .095 Uiso calc R 1 . . H
    H23C -.4101 .8218 1.0182 .095 Uiso calc R 1 . . H
    H1B1 -.7196 .8829 .6746 .079 Uiso calc R 1 . . H
    H1B2 -.8148 .8528 .6719 .079 Uiso calc R 1 . . H
    H2B1 -.6984 .8482 .5134 .084 Uiso calc R 1 . . H
    H2B2 -.5482 .8485 .6417 .084 Uiso calc R 1 . . H
    H3B1 -.7954 .8807 .8833 .075 Uiso calc R 1 . . H
    H3B2 -.6767 .8677 1.0235 .075 Uiso calc R 1 . . H
    H4B1 -.9057 .8404 .9537 .075 Uiso calc R 1 . . H
    H4B2 -.8787 .8265 .8244 .075 Uiso calc R 1 . . H
    H5B1 -.5457 .8995 .9057 .083 Uiso calc R 1 . . H
    H5B2 -.4691 .8777 .8314 .083 Uiso calc R 1 . . H
    H6B1 -.4416 .8705 1.1110 .082 Uiso calc R 1 . . H
    H6B2 -.3222 .8850 1.0644 .082 Uiso calc R 1 . . H
    H1 -.0466 .0695 .7163 .097 Uiso calc R 1 . . H
    H2 .0423 .3149 .5347 .097 Uiso calc R 1 . . H
    H12p .0142 .1202 .8175 .087 Uiso calc R 1 . . H
    H13p .0338 .1737 .7768 .084 Uiso calc R 1 . . H
    H15 -.1541 .1581 .3617 .073 Uiso calc R 1 . . H
    H16 -.1735 .1045 .4053 .076 Uiso calc R 1 . . H
    H22 -.0526 .2582 .2909 .079 Uiso calc R 1 . . H
    H23 -.0822 .2050 .3297 .076 Uiso calc R 1 . . H
    H25 .0146 .2236 .7356 .070 Uiso calc R 1 . . H
    H26 .0414 .2768 .6971 .071 Uiso calc R 1 . . H
    H32 -.0313 .3419 .8176 .090 Uiso calc R 1 . . H
    H33 -.1835 .3809 .8333 .094 Uiso calc R 1 . . H
    H35 -.0641 .4374 .5896 .086 Uiso calc R 1 . . H
    H36 .0861 .3985 .5709 .092 Uiso calc R 1 . . H
    H42 -.3458 .5140 .6338 .085 Uiso calc R 1 . . H
    H43 -.1952 .4746 .6155 .089 Uiso calc R 1 . . H
    H45 -.3078 .4183 .8643 .087 Uiso calc R 1 . . H
    H46 -.4641 .4565 .8785 .090 Uiso calc R 1 . . H
    H5 -.4308 .5406 .9112 .110 Uiso calc R 1 . . H
    H6 -.5637 .7907 .8065 .093 Uiso calc R 1 . . H
    H52 -.3529 .5925 1.1722 .094 Uiso calc R 1 . . H
    H53 -.3776 .6476 1.1486 .089 Uiso calc R 1 . . H
    H55 -.4947 .6390 .7342 .075 Uiso calc R 1 . . H
    H56 -.4734 .5842 .7550 .078 Uiso calc R 1 . . H
    H62 -.5801 .7423 .6891 .086 Uiso calc R 1 . . H
    H63 -.5412 .6880 .7121 .084 Uiso calc R 1 . . H
    H65 -.3796 .6967 1.1299 .078 Uiso calc R 1 . . H
    H66 -.4122 .7512 1.1077 .080 Uiso calc R 1 . . H
    H7 .1126 .7748 1.0156 .107 Uiso calc R 1 . . H
    H8 .1188 .5301 .7698 .111 Uiso calc R 1 . . H
    H72 .2573 .7307 1.0180 .079 Uiso calc R 1 . . H
    H73 .2596 .6771 .9708 .075 Uiso calc R 1 . . H
    H75 -.1597 .6711 .9003 .083 Uiso calc R 1 . . H
    H76 -.1631 .7249 .9476 .084 Uiso calc R 1 . . H
    H82 -.1686 .5746 .7266 .078 Uiso calc R 1 . . H
    H83 -.1669 .6269 .7956 .075 Uiso calc R 1 . . H
    H85 .2656 .6247 .9719 .084 Uiso calc R 1 . . H
    H86 .2632 .5725 .9004 .080 Uiso calc R 1 . . H
    H9 .3532 .5019 .8248 .090 Uiso calc R 1 . . H
    H10 .2670 .3533 1.6249 .094 Uiso calc R 1 . . H
    H92 .4937 .4914 1.0737 .071 Uiso calc R 1 . . H
    H93 .5053 .4572 1.2530 .069 Uiso calc R 1 . . H
    H95 .0974 .4304 1.0371 .077 Uiso calc R 1 . . H
    H96 .0866 .4635 .8567 .086 Uiso calc R 1 . . H
    H102 .1342 .3601 1.3657 .075 Uiso calc R 1 . . H
    H103 .1216 .3940 1.1859 .077 Uiso calc R 1 . . H
    H105 .5036 .4313 1.4250 .081 Uiso calc R 1 . . H
    H106 .5187 .3964 1.6025 .088 Uiso calc R 1 . . H
    H11 .4915 .3231 1.6462 .105 Uiso calc R 1 . . H
    H12 .3085 .0740 1.5538 .116 Uiso calc R 1 . . H
    H112 .3159 .2829 1.5788 .076 Uiso calc R 1 . . H
    H113 .2725 .2292 1.5412 .081 Uiso calc R 1 . . H
    H115 .6936 .2128 1.6560 .074 Uiso calc R 1 . . H
    H116 .7402 .2666 1.6890 .079 Uiso calc R 1 . . H
    H122 .6079 .1105 1.5745 .099 Uiso calc R 1 . . H
    H123 .6493 .1647 1.5968 .097 Uiso calc R 1 . . H
    H125 .2390 .1790 1.5459 .073 Uiso calc R 1 . . H
    H126 .1987 .1251 1.5277 .074 Uiso calc R 1 . . H
    H13 -.1388 .7941 .9444 .133 Uiso calc R 1 . . H
    H1A -.2357 .7739 .7532 .126 Uiso calc R 1 . . H
    H1B -.2108 .8072 .6943 .126 Uiso calc R 1 . . H
    H1C -.3541 .8008 .7182 .126 Uiso calc R 1 . . H
    H14 -.4739 .0484 .6166 .140 Uiso calc R 1 . . H
    H2A -.2781 .0391 .8653 .178 Uiso calc R 1 . . H
    H2B -.4259 .0568 .8336 .178 Uiso calc R 1 . . H
    H2C -.3082 .0725 .7879 .178 Uiso calc R 1 . . H
_geom_special_details
;
Mean-plane data from the final SHELXL-97 refinement run:-
 Least-squares planes (x,y,z in crystal coordinates) and deviations from them
 (* indicates atom used to define plane)
 - 9.8483(0.0031) x + 7.1931(0.0715) y + 4.1984(0.0198) z = 4.1601(0.0150)
 *   -0.0027 (0.0032)  C11
 *   -0.0007 (0.0037)  C12
 *    0.0055 (0.0036)  C13
 *   -0.0070 (0.0029)  C14
 *    0.0038 (0.0031)  C15
 *    0.0011 (0.0032)  C16
     -0.0310 (0.0063)  O1
     -0.0337 (0.0063)  C24
 Rms deviation of fitted atoms =   0.0041
 - 9.6698(0.0048) x + 6.7559(0.0688) y + 1.9613(0.0200) z = 2.8235(0.0196)
 Angle to previous plane (with approximate esd) = 13.2(1)
 *   -0.0025 (0.0030)  C21
 *   -0.0002 (0.0034)  C22
 *    0.0013 (0.0032)  C23
 *    0.0004 (0.0028)  C24
 *   -0.0033 (0.0030)  C25
 *    0.0043 (0.0031)  C26
      0.0138 (0.0060)  O2
     -0.0172 (0.0062)  C14
 Rms deviation of fitted atoms =   0.0025
  4.7369(0.0200) x + 14.9521(0.0825) y + 5.7349(0.0220) z = 9.6413(0.0281)
 Angle to previous plane (with approximate esd) = 56.1(2)
 *    0.0034 (0.0034)  C31
 *    0.0027 (0.0041)  C32
 *   -0.0105 (0.0042)  C33
 *    0.0122 (0.0034)  C34
 *   -0.0064 (0.0040)  C35
 *   -0.0014 (0.0041)  C36
      0.0214 (0.0062)  O3
      0.0425 (0.0065)  C44
 Rms deviation of fitted atoms =   0.0073
  4.6730(0.0192) x + 15.4431(0.0782) y + 5.7448(0.0209) z = 9.9380(0.0341)
 Angle to previous plane (with approximate esd) =  0.8(4)
 *   -0.0094 (0.0033)  C41
 *    0.0085 (0.0039)  C42
 *    0.0038 (0.0040)  C43
 *   -0.0154 (0.0034)  C44
 *    0.0150 (0.0040)  C45
 *   -0.0025 (0.0040)  C46
     -0.0278 (0.0059)  O4
     -0.0648 (0.0064)  C34
 Rms deviation of fitted atoms =   0.0103
 - 9.9155(0.0029) x - 3.1051(0.0744) y + 2.8969(0.0225) z = 5.0538(0.0522)
 Angle to previous plane (with approximate esd) = 54.6(2)
 *   -0.0036 (0.0033)  C51
 *    0.0003 (0.0039)  C52
 *    0.0023 (0.0038)  C53
 *   -0.0016 (0.0031)  C54
 *   -0.0017 (0.0034)  C55
 *    0.0043 (0.0035)  C56
      0.0037 (0.0066)  O5
      0.0247 (0.0064)  C64
 Rms deviation of fitted atoms =   0.0027
 - 9.9331(0.0021) x - 4.9317(0.0730) y + 4.0154(0.0209) z = 4.8632(0.0583)
 Angle to previous plane (with approximate esd) =  7.2(2)
 *    0.0059 (0.0031)  C61
 *    0.0017 (0.0037)  C62
 *   -0.0070 (0.0037)  C63
 *    0.0048 (0.0030)  C64
 *    0.0027 (0.0034)  C65
 *   -0.0081 (0.0035)  C66
      0.0596 (0.0061)  O6
      0.0584 (0.0064)  C54
 Rms deviation of fitted atoms =   0.0055
 - 1.5114(0.0206) x - 8.7989(0.0748) y + 9.7465(0.0064) z = 3.0962(0.0562)
 Angle to previous plane (with approximate esd) = 79.5(2)
 *   -0.0065 (0.0032)  C71
 *    0.0025 (0.0033)  C72
 *    0.0049 (0.0032)  C73
 *   -0.0082 (0.0031)  C74
 *    0.0045 (0.0036)  C75
 *    0.0029 (0.0036)  C76
     -0.0079 (0.0066)  O7
     -0.0697 (0.0069)  C84
 Rms deviation of fitted atoms =   0.0053
 - 4.0122(0.0182) x - 13.0175(0.0689) y + 9.7470(0.0057) z = 0.2469(0.0461)
 Angle to previous plane (with approximate esd) = 16.6(2)
 *   -0.0165 (0.0031)  C81
 *    0.0103 (0.0032)  C82
 *    0.0056 (0.0032)  C83
 *   -0.0153 (0.0032)  C84
 *    0.0094 (0.0034)  C85
 *    0.0065 (0.0033)  C86
     -0.0535 (0.0065)  O8
     -0.0982 (0.0067)  C74
 Rms deviation of fitted atoms =   0.0114
 - 5.2827(0.0171) x + 30.6662(0.0474) y + 6.0760(0.0141) z = 18.9591(0.0209)
 Angle to previous plane (with approximate esd) = 70.0(2)
 *   -0.0099 (0.0031)  C91
 *    0.0081 (0.0032)  C92
 *    0.0020 (0.0031)  C93
 *   -0.0103 (0.0029)  C94
 *    0.0087 (0.0035)  C95
 *    0.0013 (0.0035)  C96
      0.0192 (0.0059)  O9
     -0.0256 (0.0060)  C104
 Rms deviation of fitted atoms =   0.0077
 - 6.3923(0.0162) x + 28.3196(0.0549) y + 5.9157(0.0148) z = 17.4057(0.0263)
 Angle to previous plane (with approximate esd) =  8.0(3)
 *   -0.0002 (0.0031)  C101
 *    0.0043 (0.0033)  C102
 *   -0.0031 (0.0033)  C103
 *   -0.0022 (0.0031)  C104
 *    0.0063 (0.0036)  C105
 *   -0.0051 (0.0036)  C106
     -0.0221 (0.0060)  O10
     -0.0116 (0.0062)  C94
 Rms deviation of fitted atoms =   0.0041
 - 2.8709(0.0205) x - 4.3705(0.0738) y + 10.1591(0.0030) z = 13.8988(0.0221)
 Angle to previous plane (with approximate esd) = 63.2(2)
 *    0.0102 (0.0033)  C111
 *   -0.0009 (0.0035)  C112
 *   -0.0085 (0.0035)  C113
 *    0.0084 (0.0030)  C114
 *    0.0008 (0.0033)  C115
 *   -0.0100 (0.0034)  C116
      0.0363 (0.0066)  O11
      0.0670 (0.0067)  C124
 Rms deviation of fitted atoms =   0.0076
 - 1.2841(0.0227) x - 3.0639(0.0814) y + 9.8781(0.0065) z = 14.4546(0.0144)
 Angle to previous plane (with approximate esd) =  9.5(2)
 *    0.0114 (0.0035)  C121
 *   -0.0074 (0.0042)  C122
 *   -0.0060 (0.0041)  C123
 *    0.0156 (0.0033)  C124
 *   -0.0121 (0.0032)  C125
 *   -0.0014 (0.0033)  C126
      0.0185 (0.0070)  O12
      0.0425 (0.0071)  C114
 Rms deviation of fitted atoms =   0.0101
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N1 C5A . 1.460(5) y
    N1 C3A . 1.467(5) y
    N1 C1A . 1.469(5) y
    N11 C2A . 1.463(6) y
    N12 C4A . 1.468(6) y
    N13 C6A . 1.478(6) y
    C1A C2A . 1.508(6) no
    C3A C4A . 1.504(7) no
    C5A C6A . 1.500(6) no
    N2 C5B . 1.455(5) y
    N2 C3B . 1.457(6) y
    N2 C1B . 1.480(6) y
    N21 C2B . 1.452(6) y
    N22 C4B . 1.445(6) y
    N23 C6B . 1.505(6) y
    C1B C2B . 1.493(7) no
    C3B C4B . 1.530(6) no
    C5B C6B . 1.480(7) no
    O1 C11 . 1.369(5) y
    O2 C21 . 1.366(5) y
    C11 C12 . 1.366(6) no
    C11 C16 . 1.372(6) no
    C12 C13 . 1.378(7) no
    C13 C14 . 1.396(6) no
    C14 C15 . 1.394(5) no
    C14 C24 . 1.481(5) no
    C15 C16 . 1.385(6) no
    C21 C22 . 1.363(6) no
    C21 C26 . 1.384(6) no
    C22 C23 . 1.379(6) no
    C23 C24 . 1.402(6) no
    C24 C25 . 1.387(5) no
    C25 C26 . 1.374(6) no
    O3 C31 . 1.357(4) y
    O4 C41 . 1.362(4) y
    C31 C32 . 1.365(6) no
    C31 C36 . 1.375(6) no
    C32 C33 . 1.376(6) no
    C33 C34 . 1.379(6) no
    C34 C35 . 1.371(6) no
    C34 C44 . 1.502(5) no
    C35 C36 . 1.372(6) no
    C41 C42 . 1.356(6) no
    C41 C46 . 1.390(6) no
    C42 C43 . 1.383(6) no
    C43 C44 . 1.379(6) no
    C44 C45 . 1.365(6) no
    C45 C46 . 1.373(6) no
    O5 C51 . 1.367(5) y
    O6 C61 . 1.367(5) y
    C51 C56 . 1.377(6) no
    C51 C52 . 1.382(6) no
    C52 C53 . 1.392(7) no
    C53 C54 . 1.388(6) no
    C54 C55 . 1.387(6) no
    C54 C64 . 1.485(5) no
    C55 C56 . 1.383(6) no
    C61 C66 . 1.367(6) no
    C61 C62 . 1.391(6) no
    C62 C63 . 1.376(6) no
    C63 C64 . 1.391(6) no
    C64 C65 . 1.378(6) no
    C65 C66 . 1.380(6) no
    O7 C71 . 1.373(5) y
    O8 C81 . 1.370(6) y
    C71 C76 . 1.375(6) no
    C71 C72 . 1.382(6) no
    C72 C73 . 1.376(7) no
    C73 C74 . 1.392(6) no
    C74 C75 . 1.393(6) no
    C74 C84 . 1.483(6) no
    C75 C76 . 1.379(7) no
    C81 C86 . 1.379(6) no
    C81 C82 . 1.383(6) no
    C82 C83 . 1.378(7) no
    C83 C84 . 1.400(6) no
    C84 C85 . 1.396(6) no
    C85 C86 . 1.380(7) no
    O9 C91 . 1.360(5) y
    O10 C101 . 1.367(5) y
    C91 C92 . 1.368(6) no
    C91 C96 . 1.389(6) no
    C92 C93 . 1.383(6) no
    C93 C94 . 1.387(6) no
    C94 C95 . 1.386(6) no
    C94 C104 . 1.495(5) no
    C95 C96 . 1.369(6) no
    C101 C106 . 1.363(6) no
    C101 C102 . 1.380(6) no
    C102 C103 . 1.379(6) no
    C103 C104 . 1.391(6) no
    C104 C105 . 1.378(6) no
    C105 C106 . 1.384(7) no
    O11 C111 . 1.374(5) y
    O12 C121 . 1.371(5) y
    C111 C112 . 1.384(6) no
    C111 C116 . 1.387(6) no
    C112 C113 . 1.369(7) no
    C113 C114 . 1.391(6) no
    C114 C115 . 1.384(6) no
    C114 C124 . 1.493(6) no
    C115 C116 . 1.373(6) no
    C121 C126 . 1.373(6) no
    C121 C122 . 1.379(6) no
    C122 C123 . 1.374(7) no
    C123 C124 . 1.395(6) no
    C124 C125 . 1.388(6) no
    C125 C126 . 1.368(6) no
    O13 C1 . 1.407(6) y
    O14 C2 . 1.363(8) y
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C5A N1 C3A . . 110.2(3) no
    C5A N1 C1A . . 111.0(3) no
    C3A N1 C1A . . 110.8(4) no
    N1 C1A C2A . . 113.2(4) no
    N11 C2A C1A . . 115.4(4) no
    N1 C3A C4A . . 113.6(4) no
    N12 C4A C3A . . 111.6(4) no
    N1 C5A C6A . . 113.8(4) no
    N13 C6A C5A . . 112.3(4) no
    C5B N2 C3B . . 112.1(4) no
    C5B N2 C1B . . 109.3(3) no
    C3B N2 C1B . . 111.0(3) no
    N2 C1B C2B . . 114.3(4) no
    N21 C2B C1B . . 111.4(4) no
    N2 C3B C4B . . 113.1(3) no
    N22 C4B C3B . . 114.9(4) no
    N2 C5B C6B . . 114.8(4) no
    C5B C6B N23 . . 112.6(4) no
    C12 C11 O1 . . 123.6(4) no
    C12 C11 C16 . . 118.3(4) no
    O1 C11 C16 . . 118.1(4) no
    C11 C12 C13 . . 121.0(4) no
    C12 C13 C14 . . 122.1(4) no
    C15 C14 C13 . . 115.8(4) no
    C15 C14 C24 . . 122.6(4) no
    C13 C14 C24 . . 121.6(3) no
    C16 C15 C14 . . 121.5(4) no
    C11 C16 C15 . . 121.2(4) no
    C22 C21 O2 . . 119.0(4) no
    C22 C21 C26 . . 118.7(4) no
    O2 C21 C26 . . 122.3(4) no
    C21 C22 C23 . . 120.7(4) no
    C22 C23 C24 . . 122.7(4) no
    C25 C24 C23 . . 114.5(4) no
    C25 C24 C14 . . 123.2(4) no
    C23 C24 C14 . . 122.4(3) no
    C26 C25 C24 . . 123.6(4) no
    C25 C26 C21 . . 119.8(4) no
    O3 C31 C32 . . 121.5(3) no
    O3 C31 C36 . . 122.5(4) no
    C32 C31 C36 . . 116.0(4) no
    C31 C32 C33 . . 121.6(4) no
    C32 C33 C34 . . 123.2(4) no
    C35 C34 C33 . . 114.2(3) no
    C35 C34 C44 . . 123.2(3) no
    C33 C34 C44 . . 122.6(3) no
    C34 C35 C36 . . 123.2(4) no
    C35 C36 C31 . . 121.8(4) no
    C42 C41 O4 . . 121.6(4) no
    C42 C41 C46 . . 116.5(4) no
    O4 C41 C46 . . 121.9(4) no
    C41 C42 C43 . . 121.1(4) no
    C44 C43 C42 . . 123.4(4) no
    C45 C44 C43 . . 114.5(4) no
    C45 C44 C34 . . 122.9(3) no
    C43 C44 C34 . . 122.7(3) no
    C44 C45 C46 . . 123.3(4) no
    C45 C46 C41 . . 121.2(4) no
    O5 C51 C56 . . 123.7(4) no
    O5 C51 C52 . . 117.7(4) no
    C56 C51 C52 . . 118.6(4) no
    C51 C52 C53 . . 120.4(4) no
    C54 C53 C52 . . 122.3(4) no
    C55 C54 C53 . . 115.4(4) no
    C55 C54 C64 . . 123.1(4) no
    C53 C54 C64 . . 121.5(4) no
    C56 C55 C54 . . 123.4(4) no
    C51 C56 C55 . . 119.9(4) no
    O6 C61 C66 . . 119.3(4) no
    O6 C61 C62 . . 123.0(4) no
    C66 C61 C62 . . 117.7(4) no
    C63 C62 C61 . . 120.5(4) no
    C62 C63 C64 . . 122.2(4) no
    C65 C64 C63 . . 116.1(4) no
    C65 C64 C54 . . 122.2(4) no
    C63 C64 C54 . . 121.6(3) no
    C64 C65 C66 . . 122.1(4) no
    C61 C66 C65 . . 121.3(4) no
    O7 C71 C76 . . 118.6(4) no
    O7 C71 C72 . . 122.7(4) no
    C76 C71 C72 . . 118.7(4) no
    C73 C72 C71 . . 120.2(4) no
    C72 C73 C74 . . 122.8(4) no
    C73 C74 C75 . . 115.2(4) no
    C73 C74 C84 . . 122.3(4) no
    C75 C74 C84 . . 122.4(4) no
    C76 C75 C74 . . 122.7(4) no
    C71 C76 C75 . . 120.3(4) no
    O8 C81 C86 . . 124.2(4) no
    O8 C81 C82 . . 117.7(4) no
    C86 C81 C82 . . 118.1(4) no
    C83 C82 C81 . . 121.2(4) no
    C82 C83 C84 . . 121.9(4) no
    C85 C84 C83 . . 115.6(4) no
    C85 C84 C74 . . 123.2(4) no
    C83 C84 C74 . . 121.2(4) no
    C86 C85 C84 . . 122.5(4) no
    C81 C86 C85 . . 120.6(4) no
    O9 C91 C92 . . 123.5(4) no
    O9 C91 C96 . . 118.5(4) no
    C92 C91 C96 . . 118.0(4) no
    C91 C92 C93 . . 120.5(4) no
    C92 C93 C94 . . 122.4(4) no
    C95 C94 C93 . . 116.0(4) no
    C95 C94 C104 . . 121.9(3) no
    C93 C94 C104 . . 122.1(3) no
    C96 C95 C94 . . 122.1(4) no
    C95 C96 C91 . . 121.0(4) no
    C106 C101 O10 . . 118.9(4) no
    C106 C101 C102 . . 117.8(4) no
    O10 C101 C102 . . 123.3(4) no
    C103 C102 C101 . . 120.6(4) no
    C102 C103 C104 . . 122.3(4) no
    C105 C104 C103 . . 115.7(4) no
    C105 C104 C94 . . 121.9(3) no
    C103 C104 C94 . . 122.4(3) no
    C104 C105 C106 . . 122.1(4) no
    C101 C106 C105 . . 121.4(4) no
    O11 C111 C112 . . 123.2(4) no
    O11 C111 C116 . . 118.1(4) no
    C112 C111 C116 . . 118.7(4) no
    C113 C112 C111 . . 120.1(4) no
    C112 C113 C114 . . 122.8(4) no
    C115 C114 C113 . . 115.4(4) no
    C115 C114 C124 . . 122.1(3) no
    C113 C114 C124 . . 122.5(3) no
    C116 C115 C114 . . 123.3(4) no
    C115 C116 C111 . . 119.6(4) no
    O12 C121 C126 . . 123.6(4) no
    O12 C121 C122 . . 118.5(4) no
    C126 C121 C122 . . 117.8(4) no
    C123 C122 C121 . . 121.0(4) no
    C122 C123 C124 . . 122.2(4) no
    C125 C124 C123 . . 115.2(4) no
    C125 C124 C114 . . 122.7(4) no
    C123 C124 C114 . . 122.1(4) no
    C126 C125 C124 . . 122.9(4) no
    C125 C126 C121 . . 120.9(4) no
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C5A N1 C1A C2A . . . . 159.4(4) y
    C3A N1 C1A C2A . . . . -77.9(5) y
    N1 C1A C2A N11 . . . . -64.5(5) y
    C5A N1 C3A C4A . . . . -82.7(5) y
    C1A N1 C3A C4A . . . . 154.1(4) y
    N1 C3A C4A N12 . . . . -64.8(5) y
    C3A N1 C5A C6A . . . . 159.2(4) y
    C1A N1 C5A C6A . . . . -77.7(5) y
    N1 C5A C6A N13 . . . . -60.8(5) y
    C5B N2 C1B C2B . . . . 79.7(5) y
    C3B N2 C1B C2B . . . . -156.1(4) y
    N2 C1B C2B N21 . . . . 66.4(5) y
    C5B N2 C3B C4B . . . . -157.8(4) y
    C1B N2 C3B C4B . . . . 79.7(5) y
    N2 C3B C4B N22 . . . . 70.5(5) y
    C3B N2 C5B C6B . . . . 75.6(5) y
    C1B N2 C5B C6B . . . . -161.0(4) y
    N2 C5B C6B N23 . . . . 59.9(6) y
    O1 C11 C12 C13 . . . . 178.9(5) no
    C16 C11 C12 C13 . . . . .0(8) no
    C11 C12 C13 C14 . . . . -.8(8) no
    C12 C13 C14 C15 . . . . 1.4(7) no
    C12 C13 C14 C24 . . . . -178.5(4) no
    C13 C14 C15 C16 . . . . -1.2(6) no
    C24 C14 C15 C16 . . . . 178.7(4) no
    C12 C11 C16 C15 . . . . .1(7) no
    O1 C11 C16 C15 . . . . -178.8(4) no
    C14 C15 C16 C11 . . . . .5(7) no
    O2 C21 C22 C23 . . . . -179.1(4) no
    C26 C21 C22 C23 . . . . -.4(7) no
    C21 C22 C23 C24 . . . . .0(7) no
    C22 C23 C24 C25 . . . . .0(6) no
    C22 C23 C24 C14 . . . . -179.1(4) no
    C15 C14 C24 C25 . . . . 167.7(4) no
    C13 C14 C24 C25 . . . . -12.5(6) no
    C15 C14 C24 C23 . . . . -13.3(6) no
    C13 C14 C24 C23 . . . . 166.5(4) no
    C23 C24 C25 C26 . . . . .5(6) no
    C14 C24 C25 C26 . . . . 179.6(4) no
    C24 C25 C26 C21 . . . . -.9(7) no
    C22 C21 C26 C25 . . . . .8(6) no
    O2 C21 C26 C25 . . . . 179.5(4) no
    O3 C31 C32 C33 . . . . 179.8(5) no
    C36 C31 C32 C33 . . . . .4(8) no
    C31 C32 C33 C34 . . . . -1.8(10) no
    C32 C33 C34 C35 . . . . 2.6(8) no
    C32 C33 C34 C44 . . . . -178.0(5) no
    C33 C34 C35 C36 . . . . -2.1(8) no
    C44 C34 C35 C36 . . . . 178.4(5) no
    C34 C35 C36 C31 . . . . 1.0(9) no
    O3 C31 C36 C35 . . . . -179.4(5) no
    C32 C31 C36 C35 . . . . .0(8) no
    O4 C41 C42 C43 . . . . -178.9(5) no
    C46 C41 C42 C43 . . . . 1.4(8) no
    C41 C42 C43 C44 . . . . -.2(9) no
    C42 C43 C44 C45 . . . . -2.0(8) no
    C42 C43 C44 C34 . . . . 178.0(5) no
    C35 C34 C44 C45 . . . . -179.6(5) no
    C33 C34 C44 C45 . . . . .9(6) no
    C35 C34 C44 C43 . . . . .3(6) no
    C33 C34 C44 C43 . . . . -179.1(5) no
    C43 C44 C45 C46 . . . . 3.2(8) no
    C34 C44 C45 C46 . . . . -176.9(5) no
    C44 C45 C46 C41 . . . . -2.1(9) no
    C42 C41 C46 C45 . . . . -.3(8) no
    O4 C41 C46 C45 . . . . 179.9(5) no
    O5 C51 C52 C53 . . . . -179.6(5) no
    C56 C51 C52 C53 . . . . -.5(8) no
    C51 C52 C53 C54 . . . . -.1(9) no
    C52 C53 C54 C55 . . . . .3(7) no
    C52 C53 C54 C64 . . . . 178.9(5) no
    C53 C54 C55 C56 . . . . .1(7) no
    C64 C54 C55 C56 . . . . -178.5(4) no
    O5 C51 C56 C55 . . . . 179.9(4) no
    C52 C51 C56 C55 . . . . .8(7) no
    C54 C55 C56 C51 . . . . -.7(8) no
    O6 C61 C62 C63 . . . . -177.7(5) no
    C66 C61 C62 C63 . . . . .4(7) no
    C61 C62 C63 C64 . . . . .8(8) no
    C62 C63 C64 C65 . . . . -1.1(7) no
    C62 C63 C64 C54 . . . . 177.1(5) no
    C55 C54 C64 C65 . . . . -175.4(4) no
    C53 C54 C64 C65 . . . . 6.1(6) no
    C55 C54 C64 C63 . . . . 6.5(6) no
    C53 C54 C64 C63 . . . . -172.0(5) no
    C63 C64 C65 C66 . . . . .1(7) no
    C54 C64 C65 C66 . . . . -178.1(4) no
    O6 C61 C66 C65 . . . . 176.9(4) no
    C62 C61 C66 C65 . . . . -1.4(7) no
    C64 C65 C66 C61 . . . . 1.1(8) no
    O7 C71 C72 C73 . . . . 179.9(4) no
    C76 C71 C72 C73 . . . . .7(7) no
    C71 C72 C73 C74 . . . . .3(7) no
    C72 C73 C74 C75 . . . . -1.3(7) no
    C72 C73 C74 C84 . . . . 177.1(4) no
    C73 C74 C75 C76 . . . . 1.3(7) no
    C84 C74 C75 C76 . . . . -177.1(5) no
    O7 C71 C76 C75 . . . . 180.0(5) no
    C72 C71 C76 C75 . . . . -.8(7) no
    C74 C75 C76 C71 . . . . -.3(8) no
    O8 C81 C82 C83 . . . . -177.9(4) no
    C86 C81 C82 C83 . . . . 2.6(7) no
    C81 C82 C83 C84 . . . . -.5(7) no
    C82 C83 C84 C85 . . . . -1.8(7) no
    C82 C83 C84 C74 . . . . 176.5(4) no
    C73 C74 C84 C85 . . . . 15.7(6) no
    C75 C74 C84 C85 . . . . -166.1(5) no
    C73 C74 C84 C83 . . . . -162.5(4) no
    C75 C74 C84 C83 . . . . 15.7(6) no
    C83 C84 C85 C86 . . . . 2.2(7) no
    C74 C84 C85 C86 . . . . -176.0(4) no
    O8 C81 C86 C85 . . . . 178.4(4) no
    C82 C81 C86 C85 . . . . -2.2(7) no
    C84 C85 C86 C81 . . . . -.2(8) no
    O9 C91 C92 C93 . . . . 178.8(4) no
    C96 C91 C92 C93 . . . . 1.7(7) no
    C91 C92 C93 C94 . . . . -.6(7) no
    C92 C93 C94 C95 . . . . -1.1(6) no
    C92 C93 C94 C104 . . . . 179.6(4) no
    C93 C94 C95 C96 . . . . 1.8(7) no
    C104 C94 C95 C96 . . . . -178.9(4) no
    C94 C95 C96 C91 . . . . -.8(8) no
    O9 C91 C96 C95 . . . . -178.3(4) no
    C92 C91 C96 C95 . . . . -1.0(7) no
    C106 C101 C102 C103 . . . . .3(7) no
    O10 C101 C102 C103 . . . . -178.6(4) no
    C101 C102 C103 C104 . . . . -.6(7) no
    C102 C103 C104 C105 . . . . .0(7) no
    C102 C103 C104 C94 . . . . 179.9(4) no
    C95 C94 C104 C105 . . . . -171.3(5) no
    C93 C94 C104 C105 . . . . 7.9(6) no
    C95 C94 C104 C103 . . . . 8.8(6) no
    C93 C94 C104 C103 . . . . -172.0(4) no
    C103 C104 C105 C106 . . . . .9(7) no
    C94 C104 C105 C106 . . . . -179.0(4) no
    O10 C101 C106 C105 . . . . 179.5(5) no
    C102 C101 C106 C105 . . . . .6(7) no
    C104 C105 C106 C101 . . . . -1.2(8) no
    O11 C111 C112 C113 . . . . -179.1(4) no
    C116 C111 C112 C113 . . . . 1.1(7) no
    C111 C112 C113 C114 . . . . .7(8) no
    C112 C113 C114 C115 . . . . -1.5(7) no
    C112 C113 C114 C124 . . . . 176.9(4) no
    C113 C114 C115 C116 . . . . .6(7) no
    C124 C114 C115 C116 . . . . -177.9(4) no
    C114 C115 C116 C111 . . . . 1.1(8) no
    O11 C111 C116 C115 . . . . 178.2(4) no
    C112 C111 C116 C115 . . . . -2.0(7) no
    O12 C121 C122 C123 . . . . -179.5(5) no
    C126 C121 C122 C123 . . . . 1.5(8) no
    C121 C122 C123 C124 . . . . .1(9) no
    C122 C123 C124 C125 . . . . -2.2(8) no
    C122 C123 C124 C114 . . . . 178.8(5) no
    C115 C114 C124 C125 . . . . 170.7(4) no
    C113 C114 C124 C125 . . . . -7.6(6) no
    C115 C114 C124 C123 . . . . -10.4(6) no
    C113 C114 C124 C123 . . . . 171.3(5) no
    C123 C124 C125 C126 . . . . 2.8(7) no
    C114 C124 C125 C126 . . . . -178.2(4) no
    C124 C125 C126 C121 . . . . -1.3(7) no
    O12 C121 C126 C125 . . . . -179.8(4) no
    C122 C121 C126 C125 . . . . -1.0(7) no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O1 H1 N12 . .82 1.85 2.666(5) 172 yes
    O2 H2 O3 . .82 1.82 2.626(4) 167 yes
    O5 H5 O4 . .82 1.81 2.620(4) 168 yes
    O6 H6 N21 . .82 1.86 2.669(5) 172 yes
    O7 H7 N22 1_655 .82 1.88 2.677(5) 163 yes
    O8 H8 O9 . .82 1.89 2.671(5) 158 yes
    O9 H9 O4 1_655 .82 1.71 2.502(4) 162 yes
    O12 H12 N11 1_556 .82 1.86 2.639(6) 157 yes
    O10 H10 O3 1_556 .82 1.70 2.496(5) 162 yes
    O13 H13 O7 . .82 2.02 2.758(5) 149 yes
    O11 H11 O10 . .82 1.90 2.705(4) 169 yes
    N11 H11A O1 . .89 2.28 3.154(6) 166 yes
    N11 H11B O8 2_546 .89 2.21 3.084(5) 167 yes
    N13 H13A O4 2_446 .89 1.93 2.780(5) 158 yes
    N13 H13B O1 . .89 2.08 2.880(5) 150 yes
    N13 H13C O14 . .89 1.88 2.746(7) 163 yes
    O14 H14 O12 1_454 .82 1.86 2.660(6) 163 yes
    N22 H22B O6 . .89 2.22 3.102(5) 171 yes
    N23 H23A O3 2_557 .89 1.95 2.788(5) 156 yes
    N23 H23B O13 . .89 2.01 2.805(6) 147 yes
    N23 H23C O6 . .89 2.05 2.856(5) 150 yes
