##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, 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/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2005-04-05
_journal_date_accepted     2005-07-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      9
_journal_page_first     m1680
_journal_page_last     m1681
_journal_paper_category     EM
_journal_coeditor_code     ER6015
_publ_contact_author_name     'Professor Hans-Conrad zur Loye'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email     zurloye@sc.edu
_publ_contact_author_fax     '803 777 8508'
_publ_contact_author_phone     '803 777 6916'
_publ_section_title
;
Tris(1,10-phenanthroline)cobalt(II) triiodide
;
loop_
    _publ_author_name
    _publ_author_address
    'Tershansy, Meredith A.'
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
    'Goforth, Andrea M.'
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
    'Smith, Mark D.'
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
    'Peterson Jr, LeRoy'
;
Department of Chemistry
Francis Marion University
Florence, South Carolina 29501
USA
;
    'Loye, Hans-Conrad zur'
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
data_I
_chemical_name_systematic
;
Tris(1,10-phenanthroline)cobalt(II) triiodide
;
_chemical_name_common     ?
_chemical_formula_moiety     'C36 H24 Co N6 2+, 2I3 -'
_chemical_formula_sum     'C36 H24 Co I6 N6'
_chemical_formula_iupac     '[Co (C12 H8 N3)2] (I3)2'
_chemical_formula_weight     1360.94
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
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     10.4187(5)
_cell_length_b     29.5648(13)
_cell_length_c     12.9299(6)
_cell_angle_alpha     90.00
_cell_angle_beta     93.3950(10)
_cell_angle_gamma     90.00
_cell_volume     3975.8(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     8858
_cell_measurement_theta_min     2.394
_cell_measurement_theta_max     26.369
_cell_measurement_temperature     150.0(10)
_exptl_crystal_description     block
_exptl_crystal_colour     orange--brown
_exptl_crystal_size_max     0.18
_exptl_crystal_size_mid     0.16
_exptl_crystal_size_min     0.12
_exptl_crystal_density_diffrn     2.274
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2508
_exptl_absorpt_coefficient_mu     5.125
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2002)'
_exptl_absorpt_correction_T_min     0.434
_exptl_absorpt_correction_T_max     0.541
_exptl_special_details
;
;
_diffrn_ambient_temperature     150.0(10)
_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 APEX CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     42790
_diffrn_reflns_av_R_equivalents     0.0429
_diffrn_reflns_av_sigmaI/netI     0.0317
_diffrn_reflns_theta_min     1.38
_diffrn_reflns_theta_max     26.41
_diffrn_reflns_theta_full     26.41
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -36
_diffrn_reflns_limit_k_max     37
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     0
_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     8145
_reflns_number_gt     7152
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0456
_refine_ls_R_factor_gt     0.0383
_refine_ls_wR_factor_gt     0.0835
_refine_ls_wR_factor_ref     0.0869
_refine_ls_goodness_of_fit_ref     1.061
_refine_ls_restrained_S_all     1.061
_refine_ls_number_reflns     8145
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
    'calc w = 1/[σ²(Fo²)+(0.0368P)²+12.0369P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     2.111
_refine_diff_density_min     -1.073
_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'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Co' 'Co' 0.3494 0.9721
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'I' 'I' -0.4742 1.8119
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART-NT (Bruker, 2001)'
_computing_cell_refinement     'SAINT-Plus-NT (Bruker, 2001)'
_computing_data_reduction     'SAINT-Plus-NT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2000)'
_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
    I1 0.5000 0.0000 0.5000 0.03241(12) Uani d S 1 . . I
    I2 0.60337(3) 0.066011(14) 0.35642(3) 0.04186(11) Uani d . 1 . . I
    I3 0.5000 0.0000 0.0000 0.02921(11) Uani d S 1 . . I
    I4 0.46163(4) 0.097640(13) 0.01318(3) 0.03863(10) Uani d . 1 . . I
    I5 0.63081(4) 0.236240(14) 0.50756(4) 0.04850(12) Uani d . 1 . . I
    I6 0.73946(4) 0.306377(12) 0.37887(3) 0.03377(10) Uani d . 1 . . I
    I7 0.84558(4) 0.380029(15) 0.26496(3) 0.04668(12) Uani d . 1 . . I
    Co1 0.13636(6) 0.13695(2) 0.41357(5) 0.02067(14) Uani d . 1 . . Co
    C1 0.2574(5) 0.05843(16) 0.2932(4) 0.0265(11) Uani d . 1 . . C
    H1 0.3202 0.0569 0.3495 0.032 Uiso calc R 1 . . H
    C2 0.2711(5) 0.03031(18) 0.2081(4) 0.0301(12) Uani d . 1 . . C
    H2 0.3419 0.0101 0.2067 0.036 Uiso calc R 1 . . H
    C3 0.1814(5) 0.03210(18) 0.1263(4) 0.0295(11) Uani d . 1 . . C
    H3 0.1910 0.0137 0.0670 0.035 Uiso calc R 1 . . H
    C4 0.0764(5) 0.06087(17) 0.1303(4) 0.0280(11) Uani d . 1 . . C
    C5 -0.0260(6) 0.06471(18) 0.0509(4) 0.0331(12) Uani d . 1 . . C
    H5 -0.0211 0.0473 -0.0105 0.040 Uiso calc R 1 . . H
    C6 -0.1281(5) 0.09193(19) 0.0604(4) 0.0330(12) Uani d . 1 . . C
    H6 -0.1948 0.0925 0.0070 0.040 Uiso calc R 1 . . H
    C7 -0.1379(5) 0.12037(16) 0.1506(4) 0.0259(11) Uani d . 1 . . C
    C8 -0.2384(5) 0.15063(19) 0.1641(4) 0.0321(12) Uani d . 1 . . C
    H8 -0.3081 0.1526 0.1135 0.038 Uiso calc R 1 . . H
    C9 -0.2364(5) 0.17722(18) 0.2499(4) 0.0321(12) Uani d . 1 . . C
    H9 -0.3049 0.1976 0.2602 0.039 Uiso calc R 1 . . H
    C10 -0.1314(5) 0.17415(18) 0.3232(4) 0.0297(11) Uani d . 1 . . C
    H10 -0.1304 0.1932 0.3824 0.036 Uiso calc R 1 . . H
    C11 -0.0367(5) 0.11900(16) 0.2283(4) 0.0224(10) Uani d . 1 . . C
    C12 0.0688(5) 0.08831(16) 0.2189(4) 0.0224(10) Uani d . 1 . . C
    C13 0.3192(6) 0.1791(2) 0.2528(4) 0.0374(13) Uani d . 1 . . C
    H13 0.3318 0.1492 0.2288 0.045 Uiso calc R 1 . . H
    C14 0.3799(6) 0.2152(2) 0.2041(5) 0.0471(16) Uani d . 1 . . C
    H14 0.4320 0.2096 0.1476 0.057 Uiso calc R 1 . . H
    C15 0.3639(7) 0.2577(2) 0.2379(6) 0.0545(19) Uani d . 1 . . C
    H15 0.4058 0.2821 0.2060 0.065 Uiso calc R 1 . . H
    C16 0.2855(6) 0.26609(19) 0.3204(5) 0.0437(15) Uani d . 1 . . C
    C17 0.2613(8) 0.3100(2) 0.3621(7) 0.065(2) Uani d . 1 . . C
    H17 0.3002 0.3357 0.3328 0.078 Uiso calc R 1 . . H
    C18 0.1858(8) 0.3159(2) 0.4407(8) 0.069(2) Uani d . 1 . . C
    H18 0.1692 0.3457 0.4639 0.083 Uiso calc R 1 . . H
    C19 0.1289(6) 0.2784(2) 0.4911(6) 0.0469(17) Uani d . 1 . . C
    C20 0.0534(7) 0.2817(2) 0.5756(6) 0.060(2) Uani d . 1 . . C
    H20 0.0361 0.3106 0.6034 0.072 Uiso calc R 1 . . H
    C21 0.0035(6) 0.2440(3) 0.6194(6) 0.0537(19) Uani d . 1 . . C
    H21 -0.0477 0.2466 0.6776 0.064 Uiso calc R 1 . . H
    C22 0.0289(5) 0.2018(2) 0.5775(5) 0.0381(13) Uani d . 1 . . C
    H22 -0.0052 0.1755 0.6082 0.046 Uiso calc R 1 . . H
    C23 0.1490(5) 0.23458(17) 0.4531(4) 0.0299(12) Uani d . 1 . . C
    C24 0.2276(5) 0.22863(18) 0.3661(4) 0.0320(12) Uani d . 1 . . C
    C25 0.4092(5) 0.13782(18) 0.5317(4) 0.0285(11) Uani d . 1 . . C
    H25 0.4356 0.1575 0.4789 0.034 Uiso calc R 1 . . H
    C26 0.4966(5) 0.12777(19) 0.6146(5) 0.0365(13) Uani d . 1 . . C
    H26 0.5803 0.1407 0.6173 0.044 Uiso calc R 1 . . H
    C27 0.4624(5) 0.09954(19) 0.6917(4) 0.0333(12) Uani d . 1 . . C
    H27 0.5207 0.0930 0.7490 0.040 Uiso calc R 1 . . H
    C28 0.3390(5) 0.08039(17) 0.6844(4) 0.0291(11) Uani d . 1 . . C
    C29 0.2947(6) 0.04861(19) 0.7579(4) 0.0365(13) Uani d . 1 . . C
    H29 0.3491 0.0410 0.8169 0.044 Uiso calc R 1 . . H
    C30 0.1769(6) 0.02900(19) 0.7454(4) 0.0363(13) Uani d . 1 . . C
    H30 0.1517 0.0070 0.7939 0.044 Uiso calc R 1 . . H
    C31 0.0903(5) 0.04115(16) 0.6598(4) 0.0259(11) Uani d . 1 . . C
    C32 -0.0335(5) 0.02306(17) 0.6431(4) 0.0305(12) Uani d . 1 . . C
    H32 -0.0631 0.0009 0.6892 0.037 Uiso calc R 1 . . H
    C33 -0.1115(5) 0.03701(18) 0.5613(4) 0.0320(12) Uani d . 1 . . C
    H33 -0.1949 0.0244 0.5493 0.038 Uiso calc R 1 . . H
    C34 -0.0669(5) 0.07035(17) 0.4951(4) 0.0266(11) Uani d . 1 . . C
    H34 -0.1219 0.0803 0.4384 0.032 Uiso calc R 1 . . H
    C35 0.1281(5) 0.07360(16) 0.5896(4) 0.0226(10) Uani d . 1 . . C
    C36 0.2555(4) 0.09242(15) 0.5997(4) 0.0200(10) Uani d . 1 . . C
    N1 0.1605(4) 0.08727(13) 0.2991(3) 0.0213(8) Uani d . 1 . . N
    N2 -0.0341(4) 0.14611(13) 0.3136(3) 0.0225(9) Uani d . 1 . . N
    N3 0.2443(4) 0.18585(14) 0.3315(3) 0.0268(9) Uani d . 1 . . N
    N4 0.0994(4) 0.19712(14) 0.4957(3) 0.0278(10) Uani d . 1 . . N
    N5 0.2903(4) 0.12105(13) 0.5234(3) 0.0227(9) Uani d . 1 . . N
    N6 0.0499(4) 0.08849(13) 0.5087(3) 0.0224(8) Uani d . 1 . . N
_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
    I1 I2 3_656 2.9414(4) ?
    I1 I2 . 2.9414(4) yes
    I3 I4 . 2.9206(4) yes
    I3 I4 3_655 2.9206(4) ?
    I5 I6 . 2.9280(5) yes
    I6 I7 . 2.8855(5) yes
    Co1 N1 . 2.111(4) yes
    Co1 N4 . 2.118(4) yes
    Co1 N6 . 2.123(4) yes
    Co1 N5 . 2.131(4) yes
    Co1 N3 . 2.150(4) yes
    Co1 N2 . 2.151(4) yes
    C1 N1 . 1.327(6) ?
    C1 C2 . 1.394(7) ?
    C1 H1 . 0.9500 ?
    C2 C3 . 1.370(8) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.390(7) ?
    C3 H3 . 0.9500 ?
    C4 C12 . 1.410(7) ?
    C4 C5 . 1.440(8) ?
    C5 C6 . 1.346(8) ?
    C5 H5 . 0.9500 ?
    C6 C7 . 1.446(7) ?
    C6 H6 . 0.9500 ?
    C7 C8 . 1.396(7) ?
    C7 C11 . 1.414(7) ?
    C8 C9 . 1.358(8) ?
    C8 H8 . 0.9500 ?
    C9 C10 . 1.407(8) ?
    C9 H9 . 0.9500 ?
    C10 N2 . 1.321(6) ?
    C10 H10 . 0.9500 ?
    C11 N2 . 1.362(6) ?
    C11 C12 . 1.436(7) ?
    C12 N1 . 1.368(6) ?
    C13 N3 . 1.334(7) ?
    C13 C14 . 1.408(8) ?
    C13 H13 . 0.9500 ?
    C14 C15 . 1.343(10) ?
    C14 H14 . 0.9500 ?
    C15 C16 . 1.403(10) ?
    C15 H15 . 0.9500 ?
    C16 C24 . 1.408(8) ?
    C16 C17 . 1.435(10) ?
    C17 C18 . 1.333(12) ?
    C17 H17 . 0.9500 ?
    C18 C19 . 1.433(11) ?
    C18 H18 . 0.9500 ?
    C19 C20 . 1.386(10) ?
    C19 C23 . 1.405(8) ?
    C20 C21 . 1.366(11) ?
    C20 H20 . 0.9500 ?
    C21 C22 . 1.394(8) ?
    C21 H21 . 0.9500 ?
    C22 N4 . 1.330(7) ?
    C22 H22 . 0.9500 ?
    C23 N4 . 1.353(7) ?
    C23 C24 . 1.441(8) ?
    C24 N3 . 1.356(7) ?
    C25 N5 . 1.332(6) ?
    C25 C26 . 1.397(7) ?
    C25 H25 . 0.9500 ?
    C26 C27 . 1.363(8) ?
    C26 H26 . 0.9500 ?
    C27 C28 . 1.403(7) ?
    C27 H27 . 0.9500 ?
    C28 C36 . 1.404(7) ?
    C28 C29 . 1.432(8) ?
    C29 C30 . 1.358(8) ?
    C29 H29 . 0.9500 ?
    C30 C31 . 1.432(7) ?
    C30 H30 . 0.9500 ?
    C31 C35 . 1.393(7) ?
    C31 C32 . 1.401(7) ?
    C32 C33 . 1.359(8) ?
    C32 H32 . 0.9500 ?
    C33 C34 . 1.404(7) ?
    C33 H33 . 0.9500 ?
    C34 N6 . 1.331(6) ?
    C34 H34 . 0.9500 ?
    C35 N6 . 1.362(6) ?
    C35 C36 . 1.437(7) ?
    C36 N5 . 1.366(6) ?
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
    I2 I1 I2 3_656 . 180.0 yes
    I4 I3 I4 . 3_655 180.0 yes
    I7 I6 I5 . . 175.733(18) yes
    N1 Co1 N4 . . 165.56(16) yes
    N1 Co1 N6 . . 90.52(15) yes
    N4 Co1 N6 . . 100.39(16) yes
    N1 Co1 N5 . . 101.39(15) yes
    N4 Co1 N5 . . 90.19(16) yes
    N6 Co1 N5 . . 78.09(15) yes
    N1 Co1 N3 . . 91.96(16) yes
    N4 Co1 N3 . . 78.38(17) yes
    N6 Co1 N3 . . 172.73(16) yes
    N5 Co1 N3 . . 94.72(16) yes
    N1 Co1 N2 . . 78.16(15) yes
    N4 Co1 N2 . . 91.56(16) yes
    N6 Co1 N2 . . 93.97(15) yes
    N5 Co1 N2 . . 172.05(15) yes
    N3 Co1 N2 . . 93.23(15) yes
    N1 C1 C2 . . 122.8(5) ?
    N1 C1 H1 . . 118.6 ?
    C2 C1 H1 . . 118.6 ?
    C3 C2 C1 . . 119.3(5) ?
    C3 C2 H2 . . 120.3 ?
    C1 C2 H2 . . 120.3 ?
    C2 C3 C4 . . 119.8(5) ?
    C2 C3 H3 . . 120.1 ?
    C4 C3 H3 . . 120.1 ?
    C3 C4 C12 . . 117.7(5) ?
    C3 C4 C5 . . 125.0(5) ?
    C12 C4 C5 . . 117.3(5) ?
    C6 C5 C4 . . 122.6(5) ?
    C6 C5 H5 . . 118.7 ?
    C4 C5 H5 . . 118.7 ?
    C5 C6 C7 . . 121.0(5) ?
    C5 C6 H6 . . 119.5 ?
    C7 C6 H6 . . 119.5 ?
    C8 C7 C11 . . 117.5(5) ?
    C8 C7 C6 . . 124.3(5) ?
    C11 C7 C6 . . 118.2(5) ?
    C9 C8 C7 . . 119.9(5) ?
    C9 C8 H8 . . 120.1 ?
    C7 C8 H8 . . 120.1 ?
    C8 C9 C10 . . 119.1(5) ?
    C8 C9 H9 . . 120.4 ?
    C10 C9 H9 . . 120.4 ?
    N2 C10 C9 . . 123.2(5) ?
    N2 C10 H10 . . 118.4 ?
    C9 C10 H10 . . 118.4 ?
    N2 C11 C7 . . 122.5(4) ?
    N2 C11 C12 . . 117.5(4) ?
    C7 C11 C12 . . 120.0(4) ?
    N1 C12 C4 . . 122.2(5) ?
    N1 C12 C11 . . 117.0(4) ?
    C4 C12 C11 . . 120.8(5) ?
    N3 C13 C14 . . 121.8(6) ?
    N3 C13 H13 . . 119.1 ?
    C14 C13 H13 . . 119.1 ?
    C15 C14 C13 . . 119.7(6) ?
    C15 C14 H14 . . 120.2 ?
    C13 C14 H14 . . 120.2 ?
    C14 C15 C16 . . 120.2(6) ?
    C14 C15 H15 . . 119.9 ?
    C16 C15 H15 . . 119.9 ?
    C15 C16 C24 . . 117.6(6) ?
    C15 C16 C17 . . 124.7(6) ?
    C24 C16 C17 . . 117.7(7) ?
    C18 C17 C16 . . 121.9(7) ?
    C18 C17 H17 . . 119.0 ?
    C16 C17 H17 . . 119.0 ?
    C17 C18 C19 . . 121.7(6) ?
    C17 C18 H18 . . 119.1 ?
    C19 C18 H18 . . 119.1 ?
    C20 C19 C23 . . 116.4(6) ?
    C20 C19 C18 . . 124.9(6) ?
    C23 C19 C18 . . 118.7(7) ?
    C21 C20 C19 . . 121.1(6) ?
    C21 C20 H20 . . 119.4 ?
    C19 C20 H20 . . 119.4 ?
    C20 C21 C22 . . 118.9(6) ?
    C20 C21 H21 . . 120.5 ?
    C22 C21 H21 . . 120.5 ?
    N4 C22 C21 . . 121.9(6) ?
    N4 C22 H22 . . 119.1 ?
    C21 C22 H22 . . 119.1 ?
    N4 C23 C19 . . 122.9(6) ?
    N4 C23 C24 . . 117.8(5) ?
    C19 C23 C24 . . 119.3(5) ?
    N3 C24 C16 . . 121.9(5) ?
    N3 C24 C23 . . 117.5(5) ?
    C16 C24 C23 . . 120.6(5) ?
    N5 C25 C26 . . 122.9(5) ?
    N5 C25 H25 . . 118.5 ?
    C26 C25 H25 . . 118.5 ?
    C27 C26 C25 . . 120.2(5) ?
    C27 C26 H26 . . 119.9 ?
    C25 C26 H26 . . 119.9 ?
    C26 C27 C28 . . 118.5(5) ?
    C26 C27 H27 . . 120.8 ?
    C28 C27 H27 . . 120.8 ?
    C27 C28 C36 . . 118.3(5) ?
    C27 C28 C29 . . 123.4(5) ?
    C36 C28 C29 . . 118.3(5) ?
    C30 C29 C28 . . 121.7(5) ?
    C30 C29 H29 . . 119.1 ?
    C28 C29 H29 . . 119.1 ?
    C29 C30 C31 . . 120.5(5) ?
    C29 C30 H30 . . 119.7 ?
    C31 C30 H30 . . 119.7 ?
    C35 C31 C32 . . 117.1(5) ?
    C35 C31 C30 . . 119.1(5) ?
    C32 C31 C30 . . 123.7(5) ?
    C33 C32 C31 . . 120.4(5) ?
    C33 C32 H32 . . 119.8 ?
    C31 C32 H32 . . 119.8 ?
    C32 C33 C34 . . 118.9(5) ?
    C32 C33 H33 . . 120.5 ?
    C34 C33 H33 . . 120.5 ?
    N6 C34 C33 . . 122.4(5) ?
    N6 C34 H34 . . 118.8 ?
    C33 C34 H34 . . 118.8 ?
    N6 C35 C31 . . 122.9(5) ?
    N6 C35 C36 . . 116.9(4) ?
    C31 C35 C36 . . 120.2(4) ?
    N5 C36 C28 . . 122.8(4) ?
    N5 C36 C35 . . 117.3(4) ?
    C28 C36 C35 . . 119.9(4) ?
    C1 N1 C12 . . 118.1(4) ?
    C1 N1 Co1 . . 127.6(3) ?
    C12 N1 Co1 . . 114.1(3) ?
    C10 N2 C11 . . 117.8(4) ?
    C10 N2 Co1 . . 129.3(4) ?
    C11 N2 Co1 . . 112.8(3) ?
    C13 N3 C24 . . 118.9(5) ?
    C13 N3 Co1 . . 128.6(4) ?
    C24 N3 Co1 . . 112.5(3) ?
    C22 N4 C23 . . 118.8(5) ?
    C22 N4 Co1 . . 127.6(4) ?
    C23 N4 Co1 . . 113.5(3) ?
    C25 N5 C36 . . 117.3(4) ?
    C25 N5 Co1 . . 129.1(3) ?
    C36 N5 Co1 . . 113.4(3) ?
    C34 N6 C35 . . 118.2(4) ?
    C34 N6 Co1 . . 127.7(3) ?
    C35 N6 Co1 . . 114.1(3) ?
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 C1 C2 C3 . . . . 0.0(8) ?
    C1 C2 C3 C4 . . . . -1.8(8) ?
    C2 C3 C4 C12 . . . . 1.8(7) ?
    C2 C3 C4 C5 . . . . -178.0(5) ?
    C3 C4 C5 C6 . . . . 177.5(5) ?
    C12 C4 C5 C6 . . . . -2.3(8) ?
    C4 C5 C6 C7 . . . . 2.3(8) ?
    C5 C6 C7 C8 . . . . 177.6(5) ?
    C5 C6 C7 C11 . . . . 0.4(8) ?
    C11 C7 C8 C9 . . . . -0.2(8) ?
    C6 C7 C8 C9 . . . . -177.4(5) ?
    C7 C8 C9 C10 . . . . 0.8(8) ?
    C8 C9 C10 N2 . . . . -0.8(8) ?
    C8 C7 C11 N2 . . . . -0.7(7) ?
    C6 C7 C11 N2 . . . . 176.7(4) ?
    C8 C7 C11 C12 . . . . 179.5(4) ?
    C6 C7 C11 C12 . . . . -3.1(7) ?
    C3 C4 C12 N1 . . . . 0.0(7) ?
    C5 C4 C12 N1 . . . . 179.8(4) ?
    C3 C4 C12 C11 . . . . 179.7(4) ?
    C5 C4 C12 C11 . . . . -0.5(7) ?
    N2 C11 C12 N1 . . . . 3.0(6) ?
    C7 C11 C12 N1 . . . . -177.2(4) ?
    N2 C11 C12 C4 . . . . -176.7(4) ?
    C7 C11 C12 C4 . . . . 3.1(7) ?
    C14 C15 C16 C17 . . . . -179.6(7) ?
    C15 C16 C17 C18 . . . . -180.0(8) ?
    C16 C17 C18 C19 . . . . 2.8(13) ?
    C17 C18 C19 C20 . . . . 177.5(8) ?
    C18 C19 C20 C21 . . . . -179.6(7) ?
    C20 C19 C23 N4 . . . . -0.6(9) ?
    C18 C19 C23 N4 . . . . 179.9(6) ?
    C20 C19 C23 C24 . . . . -179.4(6) ?
    C18 C19 C23 C24 . . . . 1.1(9) ?
    C15 C16 C24 N3 . . . . -1.1(9) ?
    C17 C16 C24 N3 . . . . 179.6(6) ?
    C15 C16 C24 C23 . . . . 178.1(6) ?
    C17 C16 C24 C23 . . . . -1.2(9) ?
    N4 C23 C24 N3 . . . . 1.3(7) ?
    C19 C23 C24 N3 . . . . -179.8(5) ?
    N4 C23 C24 C16 . . . . -177.9(5) ?
    C19 C23 C24 C16 . . . . 1.0(8) ?
    N5 C25 C26 C27 . . . . 0.3(9) ?
    C25 C26 C27 C28 . . . . 1.2(8) ?
    C26 C27 C28 C36 . . . . -2.0(8) ?
    C26 C27 C28 C29 . . . . 176.8(5) ?
    C27 C28 C29 C30 . . . . -176.5(6) ?
    C36 C28 C29 C30 . . . . 2.3(8) ?
    C28 C29 C30 C31 . . . . -2.7(9) ?
    C29 C30 C31 C35 . . . . -0.4(8) ?
    C29 C30 C31 C32 . . . . -178.7(5) ?
    C35 C31 C32 C33 . . . . 0.1(8) ?
    C30 C31 C32 C33 . . . . 178.4(5) ?
    C31 C32 C33 C34 . . . . -1.1(8) ?
    C32 C33 C34 N6 . . . . 0.8(8) ?
    C32 C31 C35 N6 . . . . 1.2(7) ?
    C30 C31 C35 N6 . . . . -177.2(5) ?
    C32 C31 C35 C36 . . . . -177.7(4) ?
    C30 C31 C35 C36 . . . . 3.9(7) ?
    C27 C28 C36 N5 . . . . 1.5(7) ?
    C29 C28 C36 N5 . . . . -177.4(5) ?
    C27 C28 C36 C35 . . . . -179.9(5) ?
    C29 C28 C36 C35 . . . . 1.3(7) ?
    N6 C35 C36 N5 . . . . -4.6(6) ?
    C31 C35 C36 N5 . . . . 174.4(4) ?
    N6 C35 C36 C28 . . . . 176.7(4) ?
    C31 C35 C36 C28 . . . . -4.3(7) ?
    C2 C1 N1 C12 . . . . 1.8(7) ?
    C2 C1 N1 Co1 . . . . -172.6(4) ?
    C4 C12 N1 C1 . . . . -1.8(7) ?
    C11 C12 N1 C1 . . . . 178.5(4) ?
    C4 C12 N1 Co1 . . . . 173.4(4) ?
    C11 C12 N1 Co1 . . . . -6.3(5) ?
    N4 Co1 N1 C1 . . . . 134.7(6) ?
    N6 Co1 N1 C1 . . . . -86.0(4) ?
    N5 Co1 N1 C1 . . . . -8.0(4) ?
    N3 Co1 N1 C1 . . . . 87.2(4) ?
    N2 Co1 N1 C1 . . . . -179.9(4) ?
    N4 Co1 N1 C12 . . . . -39.9(8) ?
    N6 Co1 N1 C12 . . . . 99.4(3) ?
    N5 Co1 N1 C12 . . . . 177.3(3) ?
    N3 Co1 N1 C12 . . . . -87.5(3) ?
    N2 Co1 N1 C12 . . . . 5.4(3) ?
    C9 C10 N2 C11 . . . . 0.0(7) ?
    C9 C10 N2 Co1 . . . . 178.5(4) ?
    C7 C11 N2 C10 . . . . 0.7(7) ?
    C12 C11 N2 C10 . . . . -179.5(4) ?
    C7 C11 N2 Co1 . . . . -178.1(4) ?
    C12 C11 N2 Co1 . . . . 1.8(5) ?
    N1 Co1 N2 C10 . . . . 177.6(4) ?
    N4 Co1 N2 C10 . . . . -12.7(4) ?
    N6 Co1 N2 C10 . . . . 87.9(4) ?
    N3 Co1 N2 C10 . . . . -91.1(4) ?
    N1 Co1 N2 C11 . . . . -3.8(3) ?
    N4 Co1 N2 C11 . . . . 166.0(3) ?
    N6 Co1 N2 C11 . . . . -93.5(3) ?
    N3 Co1 N2 C11 . . . . 87.5(3) ?
    C14 C13 N3 C24 . . . . -0.7(8) ?
    C14 C13 N3 Co1 . . . . 177.4(4) ?
    C16 C24 N3 C13 . . . . 0.9(8) ?
    C23 C24 N3 C13 . . . . -178.3(5) ?
    C16 C24 N3 Co1 . . . . -177.5(4) ?
    C23 C24 N3 Co1 . . . . 3.3(6) ?
    N1 Co1 N3 C13 . . . . -13.5(5) ?
    N4 Co1 N3 C13 . . . . 177.3(5) ?
    N5 Co1 N3 C13 . . . . 88.1(5) ?
    N2 Co1 N3 C13 . . . . -91.8(5) ?
    N1 Co1 N3 C24 . . . . 164.6(4) ?
    N4 Co1 N3 C24 . . . . -4.6(3) ?
    N5 Co1 N3 C24 . . . . -93.8(4) ?
    N2 Co1 N3 C24 . . . . 86.4(4) ?
    C21 C22 N4 C23 . . . . 0.8(8) ?
    C21 C22 N4 Co1 . . . . -174.7(4) ?
    C19 C23 N4 C22 . . . . -0.3(8) ?
    C24 C23 N4 C22 . . . . 178.6(5) ?
    C19 C23 N4 Co1 . . . . 175.9(4) ?
    C24 C23 N4 Co1 . . . . -5.3(6) ?
    N1 Co1 N4 C22 . . . . 132.2(6) ?
    N6 Co1 N4 C22 . . . . -6.3(5) ?
    N5 Co1 N4 C22 . . . . -84.2(5) ?
    N3 Co1 N4 C22 . . . . -179.0(5) ?
    N2 Co1 N4 C22 . . . . 88.0(5) ?
    N1 Co1 N4 C23 . . . . -43.5(8) ?
    N6 Co1 N4 C23 . . . . 178.0(3) ?
    N5 Co1 N4 C23 . . . . 100.0(4) ?
    N3 Co1 N4 C23 . . . . 5.3(3) ?
    N2 Co1 N4 C23 . . . . -87.7(4) ?
    C26 C25 N5 C36 . . . . -0.8(7) ?
    C26 C25 N5 Co1 . . . . 173.0(4) ?
    C28 C36 N5 C25 . . . . -0.1(7) ?
    C35 C36 N5 C25 . . . . -178.8(4) ?
    C28 C36 N5 Co1 . . . . -174.8(4) ?
    C35 C36 N5 Co1 . . . . 6.5(5) ?
    N1 Co1 N5 C25 . . . . 93.2(4) ?
    N4 Co1 N5 C25 . . . . -78.1(4) ?
    N6 Co1 N5 C25 . . . . -178.7(5) ?
    N3 Co1 N5 C25 . . . . 0.2(4) ?
    N1 Co1 N5 C36 . . . . -92.9(3) ?
    N4 Co1 N5 C36 . . . . 95.8(3) ?
    N6 Co1 N5 C36 . . . . -4.8(3) ?
    N3 Co1 N5 C36 . . . . 174.2(3) ?
    C33 C34 N6 C35 . . . . 0.5(7) ?
    C33 C34 N6 Co1 . . . . 177.2(4) ?
    C31 C35 N6 C34 . . . . -1.6(7) ?
    C36 C35 N6 C34 . . . . 177.4(4) ?
    C31 C35 N6 Co1 . . . . -178.7(4) ?
    C36 C35 N6 Co1 . . . . 0.3(5) ?
    N1 Co1 N6 C34 . . . . -72.9(4) ?
    N4 Co1 N6 C34 . . . . 97.6(4) ?
    N5 Co1 N6 C34 . . . . -174.5(4) ?
    N2 Co1 N6 C34 . . . . 5.2(4) ?
    N1 Co1 N6 C35 . . . . 103.9(3) ?
    N4 Co1 N6 C35 . . . . -85.6(3) ?
    N5 Co1 N6 C35 . . . . 2.4(3) ?
    N2 Co1 N6 C35 . . . . -177.9(3) ?
