##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and 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 is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# 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/  #
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data_global
_audit_creation_method     'SHELXL-97'
_journal_date_recd_electronic     2005-11-08
_journal_date_accepted     2005-12-20
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2006
_journal_volume     62
_journal_issue      2
_journal_page_first     m48
_journal_page_last     m50
_journal_paper_category     FM
_journal_coeditor_code     AV1273
_publ_contact_author_name     'Chen, Zi-Lu'
_publ_contact_author_address
;
College of Chemistry and Chemical Engineering
Guangxi Normal University
Yucai Road 15
Guilin 541004
People's Republic of China
;
_publ_contact_author_email     chenziluczl@yahoo.co.uk
_publ_contact_author_phone     86-773-5829108
_publ_section_title
;
A novel nickel(II) coordination polymer with 1,4-phenylenediacetic acid and
1,10-phenanthroline
;
loop_
    _publ_author_name
    _publ_author_address
    'Chen, Zi-Lu'
;
College of Chemistry and Chemical Engineering
Guangxi Normal University
Yucai Road 15
Guilin 541004
People's Republic of China
;
    'Zhang, Yu-Zhen'
;
College of Chemistry and Chemical Engineering
Guangxi Normal University
Yucai Road 15
Guilin 541004
People's Republic of China
;
    'Liang, Fu-Pei'
;
College of Chemistry and Chemical Engineering
Guangxi Normal University
Yucai Road 15
Guilin 541004
People's Republic of China
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
poly[[bis(1,10-phenanthroline)tris(μ₃-1,4-phenylenediacetato)trinickel(II)]
dihydrate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C54 H40 N4 Ni3 O12 , 2(H2 O)'
_chemical_formula_sum     'C54 H44 N4 Ni3 O14'
_chemical_formula_iupac     '[Ni3 (C10 H8 O4)3 (C12 H8 N2)2] , 2H2 O'
_chemical_formula_weight     1149.06
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     10.708(3)
_cell_length_b     11.172(3)
_cell_length_c     12.448(3)
_cell_angle_alpha     107.126(4)
_cell_angle_beta     101.059(4)
_cell_angle_gamma     115.803(3)
_cell_volume     1189.3(5)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     2429
_cell_measurement_theta_min     2.203
_cell_measurement_theta_max     27.774
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.29
_exptl_crystal_size_mid     0.17
_exptl_crystal_size_min     0.14
_exptl_crystal_density_diffrn     1.604
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     592
_exptl_absorpt_coefficient_mu     1.252
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 1998)'
_exptl_absorpt_correction_T_min     0.7128
_exptl_absorpt_correction_T_max     0.8442
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     6299
_diffrn_reflns_av_R_equivalents     0.0209
_diffrn_reflns_av_sigmaI/netI     0.0466
_diffrn_reflns_theta_min     1.84
_diffrn_reflns_theta_max     25.01
_diffrn_reflns_theta_full     25.01
_diffrn_measured_fraction_theta_max     0.989
_diffrn_measured_fraction_theta_full     0.989
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     8
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     4148
_reflns_number_gt     3102
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0560
_refine_ls_R_factor_gt     0.0357
_refine_ls_wR_factor_gt     0.0733
_refine_ls_wR_factor_ref     0.0840
_refine_ls_goodness_of_fit_ref     1.058
_refine_ls_restrained_S_all     1.058
_refine_ls_number_reflns     4148
_refine_ls_number_parameters     346
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0296P)²+0.6844P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.004
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.600
_refine_diff_density_min     -0.331
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ni' 'Ni' 0.3393 1.1124
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SAINT (Bruker, 1998)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1997)'
_computing_publication_material     'SHELXTL'
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
    Ni1 0.5000 0.5000 1.0000 0.02372(15) Uani d S 1 . . Ni
    Ni2 0.26388(4) 0.42348(4) 0.72300(3) 0.02559(13) Uani d . 1 . . Ni
    N1 0.1354(3) 0.5204(3) 0.7334(2) 0.0286(6) Uani d . 1 . . N
    N2 0.0885(3) 0.2830(3) 0.5572(2) 0.0297(6) Uani d . 1 . . N
    O1 0.4903(2) 0.3409(2) 0.85126(19) 0.0305(5) Uani d . 1 . . O
    O2 0.3798(2) 0.3326(2) 0.67459(19) 0.0340(5) Uani d . 1 . . O
    O3 1.2841(2) 0.3732(2) 0.97944(19) 0.0328(5) Uani d . 1 . . O
    O4 1.1469(2) 0.2806(2) 0.7831(2) 0.0352(6) Uani d . 1 . . O
    O5 0.4366(2) 0.5854(2) 0.88518(18) 0.0258(5) Uani d . 1 . . O
    O6 0.4473(2) 0.6300(2) 0.7267(2) 0.0379(6) Uani d . 1 . . O
    O7 0.3489(4) 0.3213(6) 0.4110(4) 0.1086(14) Uani d D 1 . . O
    H28 0.421(5) 0.398(4) 0.417(6) 0.130 Uiso d D 1 . . H
    H29 0.391(6) 0.309(7) 0.468(4) 0.130 Uiso d D 1 . . H
    C1 0.6585(3) 0.2249(4) 0.7380(3) 0.0315(8) Uani d . 1 . . C
    C2 0.7634(4) 0.3260(4) 0.8531(3) 0.0357(8) Uani d . 1 . . C
    H2 0.7567 0.4053 0.8958 0.043 Uiso calc R 1 . . H
    C3 0.8782(3) 0.3099(4) 0.9051(3) 0.0352(8) Uani d . 1 . . C
    H3 0.9474 0.3789 0.9826 0.042 Uiso calc R 1 . . H
    C4 0.8928(3) 0.1943(4) 0.8450(3) 0.0312(8) Uani d . 1 . . C
    C5 0.7887(4) 0.0938(4) 0.7308(3) 0.0393(9) Uani d . 1 . . C
    H5 0.7957 0.0146 0.6883 0.047 Uiso calc R 1 . . H
    C6 0.6738(4) 0.1090(4) 0.6784(3) 0.0405(9) Uani d . 1 . . C
    H6 0.6048 0.0395 0.6010 0.049 Uiso calc R 1 . . H
    C7 0.4650(3) 0.3118(3) 0.7418(3) 0.0270(7) Uani d . 1 . . C
    C8 0.5361(4) 0.2406(5) 0.6732(3) 0.0476(10) Uani d . 1 . . C
    H8A 0.4560 0.1427 0.6141 0.057 Uiso calc R 1 . . H
    H8B 0.5755 0.2956 0.6279 0.057 Uiso calc R 1 . . H
    C9 1.1657(3) 0.2905(3) 0.8883(3) 0.0261(7) Uani d . 1 . . C
    C10 1.0257(3) 0.1877(4) 0.9033(3) 0.0329(8) Uani d . 1 . . C
    H10A 1.0036 0.0877 0.8666 0.039 Uiso calc R 1 . . H
    H10B 1.0442 0.2152 0.9888 0.039 Uiso calc R 1 . . H
    C11 0.5667(3) 0.9196(3) 0.9634(3) 0.0320(8) Uani d . 1 . . C
    C12 0.5504(4) 1.0050(3) 0.9066(3) 0.0345(8) Uani d . 1 . . C
    H12 0.5845 1.0091 0.8436 0.041 Uiso calc R 1 . . H
    C13 0.4844(3) 1.0839(3) 0.9425(3) 0.0352(8) Uani d . 1 . . C
    H13 0.4741 1.1401 0.9031 0.042 Uiso calc R 1 . . H
    C14 0.5005(3) 0.6704(3) 0.8378(3) 0.0286(7) Uani d . 1 . . C
    C15 0.6301(4) 0.8256(4) 0.9188(3) 0.0393(9) Uani d . 1 . . C
    H15A 0.6900 0.8634 0.8740 0.047 Uiso calc R 1 . . H
    H15B 0.6932 0.8267 0.9869 0.047 Uiso calc R 1 . . H
    C16 0.1648(4) 0.6443(4) 0.8179(3) 0.0403(9) Uani d . 1 . . C
    H16 0.2527 0.6975 0.8856 0.048 Uiso calc R 1 . . H
    C17 0.0699(4) 0.6986(4) 0.8098(3) 0.0451(10) Uani d . 1 . . C
    H17 0.0961 0.7872 0.8703 0.054 Uiso calc R 1 . . H
    C18 -0.0607(4) 0.6216(4) 0.7132(3) 0.0444(10) Uani d . 1 . . C
    H18 -0.1254 0.6562 0.7077 0.053 Uiso calc R 1 . . H
    C19 -0.0970(4) 0.4901(4) 0.6223(3) 0.0350(8) Uani d . 1 . . C
    C20 0.0062(3) 0.4446(3) 0.6356(3) 0.0287(7) Uani d . 1 . . C
    C21 -0.0216(3) 0.3136(3) 0.5427(3) 0.0298(8) Uani d . 1 . . C
    C22 -0.1574(4) 0.2247(4) 0.4439(3) 0.0400(9) Uani d . 1 . . C
    C23 -0.1807(4) 0.0941(4) 0.3606(3) 0.0518(11) Uani d . 1 . . C
    H23 -0.2700 0.0303 0.2939 0.062 Uiso calc R 1 . . H
    C24 -0.0727(4) 0.0602(4) 0.3772(3) 0.0493(10) Uani d . 1 . . C
    H24 -0.0887 -0.0278 0.3236 0.059 Uiso calc R 1 . . H
    C25 0.0622(4) 0.1596(4) 0.4758(3) 0.0405(9) Uani d . 1 . . C
    H25 0.1370 0.1377 0.4844 0.049 Uiso calc R 1 . . H
    C26 -0.2317(4) 0.4003(4) 0.5159(3) 0.0454(10) Uani d . 1 . . C
    H26 -0.2995 0.4306 0.5046 0.054 Uiso calc R 1 . . H
    C27 -0.2613(4) 0.2733(4) 0.4327(4) 0.0478(10) Uani d . 1 . . C
    H27 -0.3512 0.2156 0.3664 0.057 Uiso calc R 1 . . H
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    Ni1 O3 1_455 2.031(2) y
    Ni1 O3 2_767 2.031(2) y
    Ni1 O5 . 2.099(2) y
    Ni1 O5 2_667 2.099(2) y
    Ni1 O1 . 2.104(2) y
    Ni1 O1 2_667 2.104(2) y
    Ni2 O2 . 1.990(2) y
    Ni2 O4 1_455 1.999(2) y
    Ni2 O5 . 2.067(2) y
    Ni2 N2 . 2.071(3) y
    Ni2 N1 . 2.089(3) y
    Ni2 O6 . 2.268(2) y
    N1 C16 . 1.326(4) ?
    N1 C20 . 1.357(4) ?
    N2 C25 . 1.319(4) ?
    N2 C21 . 1.357(4) ?
    O1 C7 . 1.248(4) ?
    O2 C7 . 1.262(4) ?
    O3 C9 . 1.248(4) ?
    O3 Ni1 1_655 2.031(2) ?
    O4 C9 . 1.250(4) ?
    O4 Ni2 1_655 1.999(2) ?
    O5 C14 . 1.279(4) ?
    O6 C14 . 1.244(4) ?
    O7 H28 . 0.84(5) ?
    O7 H29 . 0.85(6) ?
    C1 C2 . 1.384(4) ?
    C1 C6 . 1.385(4) ?
    C1 C8 . 1.509(4) ?
    C2 C3 . 1.386(4) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.379(4) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.373(5) ?
    C4 C10 . 1.511(4) ?
    C5 C6 . 1.381(5) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.523(4) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 C10 . 1.528(4) ?
    C10 H10A . 0.9700 ?
    C10 H10B . 0.9700 ?
    C11 C13 2_677 1.389(5) ?
    C11 C12 . 1.392(4) ?
    C11 C15 . 1.515(5) ?
    C12 C13 . 1.381(5) ?
    C12 H12 . 0.9300 ?
    C13 C11 2_677 1.389(5) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.513(4) ?
    C15 H15A . 0.9700 ?
    C15 H15B . 0.9700 ?
    C16 C17 . 1.393(5) ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.357(5) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.395(5) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.406(4) ?
    C19 C26 . 1.437(5) ?
    C20 C21 . 1.435(4) ?
    C21 C22 . 1.397(4) ?
    C22 C23 . 1.399(5) ?
    C22 C27 . 1.437(5) ?
    C23 C24 . 1.364(5) ?
    C23 H23 . 0.9300 ?
    C24 C25 . 1.395(5) ?
    C24 H24 . 0.9300 ?
    C25 H25 . 0.9300 ?
    C26 C27 . 1.342(5) ?
    C26 H26 . 0.9300 ?
    C27 H27 . 0.9300 ?
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
    O3 Ni1 O3 1_455 2_767 180 y
    O3 Ni1 O5 1_455 . 90.90(8) y
    O3 Ni1 O5 2_767 . 89.10(8) ?
    O3 Ni1 O5 1_455 2_667 89.10(8) ?
    O3 Ni1 O5 2_767 2_667 90.90(8) ?
    O5 Ni1 O5 . 2_667 180 y
    O3 Ni1 O1 1_455 . 94.73(9) ?
    O3 Ni1 O1 2_767 . 85.27(8) ?
    O5 Ni1 O1 . . 89.45(8) ?
    O5 Ni1 O1 2_667 . 90.55(8) ?
    O3 Ni1 O1 1_455 2_667 85.27(9) y
    O3 Ni1 O1 2_767 2_667 94.73(9) y
    O5 Ni1 O1 . 2_667 90.55(8) y
    O5 Ni1 O1 2_667 2_667 89.45(8) y
    O1 Ni1 O1 . 2_667 180 y
    O2 Ni2 O4 . 1_455 96.62(10) y
    O2 Ni2 O5 . . 93.60(9) y
    O4 Ni2 O5 1_455 . 99.08(9) y
    O2 Ni2 N2 . . 91.37(10) y
    O4 Ni2 N2 1_455 . 85.83(10) y
    O5 Ni2 N2 . . 172.56(9) y
    O2 Ni2 N1 . . 166.22(9) y
    O4 Ni2 N1 1_455 . 93.07(10) y
    O5 Ni2 N1 . . 94.51(9) y
    N2 Ni2 N1 . . 79.57(10) y
    O2 Ni2 O6 . . 85.80(9) y
    O4 Ni2 O6 1_455 . 159.39(9) y
    O5 Ni2 O6 . . 60.31(8) y
    N2 Ni2 O6 . . 114.64(10) y
    N1 Ni2 O6 . . 88.57(10) y
    C16 N1 C20 . . 117.4(3) ?
    C16 N1 Ni2 . . 129.6(2) ?
    C20 N1 Ni2 . . 113.0(2) ?
    C25 N2 C21 . . 117.7(3) ?
    C25 N2 Ni2 . . 128.0(2) ?
    C21 N2 Ni2 . . 113.4(2) ?
    C7 O1 Ni1 . . 136.1(2) ?
    C7 O2 Ni2 . . 126.9(2) ?
    C9 O3 Ni1 . 1_655 132.4(2) ?
    C9 O4 Ni2 . 1_655 130.7(2) ?
    C14 O5 Ni2 . . 93.97(18) ?
    C14 O5 Ni1 . . 136.82(19) ?
    Ni2 O5 Ni1 . . 112.86(10) ?
    C14 O6 Ni2 . . 85.8(2) ?
    H28 O7 H29 . . 100(5) ?
    C2 C1 C6 . . 117.3(3) ?
    C2 C1 C8 . . 123.2(3) ?
    C6 C1 C8 . . 119.4(3) ?
    C1 C2 C3 . . 120.5(3) ?
    C1 C2 H2 . . 119.8 ?
    C3 C2 H2 . . 119.8 ?
    C4 C3 C2 . . 121.8(3) ?
    C4 C3 H3 . . 119.1 ?
    C2 C3 H3 . . 119.1 ?
    C5 C4 C3 . . 117.8(3) ?
    C5 C4 C10 . . 122.7(3) ?
    C3 C4 C10 . . 119.4(3) ?
    C4 C5 C6 . . 120.7(3) ?
    C4 C5 H5 . . 119.6 ?
    C6 C5 H5 . . 119.6 ?
    C5 C6 C1 . . 121.9(3) ?
    C5 C6 H6 . . 119.1 ?
    C1 C6 H6 . . 119.1 ?
    O1 C7 O2 . . 126.7(3) ?
    O1 C7 C8 . . 121.2(3) ?
    O2 C7 C8 . . 112.1(3) ?
    C1 C8 C7 . . 121.5(3) ?
    C1 C8 H8A . . 106.9 ?
    C7 C8 H8A . . 106.9 ?
    C1 C8 H8B . . 106.9 ?
    C7 C8 H8B . . 106.9 ?
    H8A C8 H8B . . 106.7 ?
    O3 C9 O4 . . 127.3(3) ?
    O3 C9 C10 . . 118.1(3) ?
    O4 C9 C10 . . 114.6(3) ?
    C4 C10 C9 . . 111.4(3) ?
    C4 C10 H10A . . 109.3 ?
    C9 C10 H10A . . 109.3 ?
    C4 C10 H10B . . 109.3 ?
    C9 C10 H10B . . 109.3 ?
    H10A C10 H10B . . 108.0 ?
    C13 C11 C12 2_677 . 118.4(3) ?
    C13 C11 C15 2_677 . 120.7(3) ?
    C12 C11 C15 . . 120.8(3) ?
    C13 C12 C11 . . 120.9(3) ?
    C13 C12 H12 . . 119.6 ?
    C11 C12 H12 . . 119.6 ?
    C12 C13 C11 . 2_677 120.7(3) ?
    C12 C13 H13 . . 119.6 ?
    C11 C13 H13 2_677 . 119.6 ?
    O6 C14 O5 . . 119.9(3) ?
    O6 C14 C15 . . 120.2(3) ?
    O5 C14 C15 . . 119.6(3) ?
    C14 C15 C11 . . 107.9(3) ?
    C14 C15 H15A . . 110.1 ?
    C11 C15 H15A . . 110.1 ?
    C14 C15 H15B . . 110.1 ?
    C11 C15 H15B . . 110.1 ?
    H15A C15 H15B . . 108.4 ?
    N1 C16 C17 . . 123.1(3) ?
    N1 C16 H16 . . 118.5 ?
    C17 C16 H16 . . 118.5 ?
    C18 C17 C16 . . 119.7(3) ?
    C18 C17 H17 . . 120.1 ?
    C16 C17 H17 . . 120.1 ?
    C17 C18 C19 . . 119.4(3) ?
    C17 C18 H18 . . 120.3 ?
    C19 C18 H18 . . 120.3 ?
    C18 C19 C20 . . 117.5(3) ?
    C18 C19 C26 . . 124.0(3) ?
    C20 C19 C26 . . 118.5(3) ?
    N1 C20 C19 . . 123.0(3) ?
    N1 C20 C21 . . 116.8(3) ?
    C19 C20 C21 . . 120.2(3) ?
    N2 C21 C22 . . 123.5(3) ?
    N2 C21 C20 . . 116.8(3) ?
    C22 C21 C20 . . 119.7(3) ?
    C21 C22 C23 . . 116.6(3) ?
    C21 C22 C27 . . 118.8(3) ?
    C23 C22 C27 . . 124.5(3) ?
    C24 C23 C22 . . 120.0(3) ?
    C24 C23 H23 . . 120.0 ?
    C22 C23 H23 . . 120.0 ?
    C23 C24 C25 . . 119.0(3) ?
    C23 C24 H24 . . 120.5 ?
    C25 C24 H24 . . 120.5 ?
    N2 C25 C24 . . 123.0(3) ?
    N2 C25 H25 . . 118.5 ?
    C24 C25 H25 . . 118.5 ?
    C27 C26 C19 . . 121.1(3) ?
    C27 C26 H26 . . 119.4 ?
    C19 C26 H26 . . 119.4 ?
    C26 C27 C22 . . 121.5(3) ?
    C26 C27 H27 . . 119.3 ?
    C22 C27 H27 . . 119.3 ?
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
    O7 H28 O6 2_666 0.84(5) 2.51(6) 2.990(5) 117(5) y
    O7 H29 O2 . 0.85(6) 2.54(5) 3.193(5) 135(6) y
