#------------------------------------------------------------------------------
#$Date: 2025-08-05 23:32:02 +0200 (Tue 05 de Aug de 2025) $
#$Revision: 301559 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/05/7250551.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7250551
loop_
_publ_author_name
'Zaguzin, Alexander S.'
'Zaitsev, Artem V.'
'Abramov, Pavel A.'
'Novikov, Alexander S.'
'Fedin, Vladimir P.'
'Adonin, Sergey A.'
_publ_section_title
;
 Strong halogen bonds with guest molecules in a Co(ii)
 2,5-diiodoterephthalate metal--organic framework
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              4863
_journal_page_last               4867
_journal_paper_doi               10.1039/D5CE00440C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C22.5 H20.13 Co I2 N2.87 O4.87'
_chemical_formula_weight         721.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           30
_space_group_name_Hall           'P 2 -2bc'
_space_group_name_H-M_alt        'P n c 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-03-25 deposited with the CCDC.	2025-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   15.5617(5)
_cell_length_b                   34.0855(11)
_cell_length_c                   14.1496(5)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.5918
_cell_measurement_theta_min      2.2194
_cell_volume                     7505.3(4)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            78217
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.693
_diffrn_reflns_theta_min         1.309
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    3.191
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_description       plate
_exptl_crystal_F_000             4166
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.007
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.57(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         14256
_refine_ls_number_restraints     419
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0193P)²+144.4646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1653
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                10917
_reflns_number_total             14256
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00440c2.cif
_cod_data_source_block           VIZ12_4
_cod_depositor_comments
'Adding full bibliography for 7250550--7250551.cif.'
_cod_original_formula_sum        'C22.50 H20.13 Co I2 N2.87 O4.87'
_cod_database_code               7250551
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.720
_shelx_estimated_absorpt_t_max   0.939
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N8 N 0.000000 0.500000 0.387(2) 0.037(7) Uiso 1 2 d DS . P . .
C57 C -0.072(4) 0.527(2) 0.365(7) 0.13(4) Uiso 0.5 1 d D . P A -1
H57A H -0.050959 0.548355 0.325864 0.193 Uiso 0.5 1 calc R U P A -1
H57B H -0.095785 0.536956 0.423881 0.193 Uiso 0.5 1 calc R U P A -1
H57C H -0.116407 0.512191 0.330508 0.193 Uiso 0.5 1 calc R U P A -1
O16 O 0.062(2) 0.5190(12) 0.516(3) 0.059(10) Uiso 0.5 1 d . . P A -1
C79 C 0.042(3) 0.4879(17) 0.462(4) 0.048(14) Uiso 0.5 1 d . . P A -1
H79 H 0.055902 0.461350 0.476087 0.058 Uiso 0.5 1 calc R U P A -1
C81 C 0.006(4) 0.4607(11) 0.342(4) 0.066(17) Uiso 0.5 1 d D . P A -1
H81A H -0.021499 0.461463 0.279689 0.098 Uiso 0.5 1 calc R U P A -1
H81B H -0.023375 0.441382 0.381902 0.098 Uiso 0.5 1 calc R U P A -1
H81C H 0.066438 0.453378 0.334998 0.098 Uiso 0.5 1 calc R U P A -1
C76 C 0.538(4) 0.509(2) 0.689(5) 0.048(16) Uiso 0.4 1 d . . P B -2
H76 H 0.581195 0.528613 0.687346 0.058 Uiso 0.4 1 calc R U P B -2
C77 C 0.411(4) 0.4894(18) 0.759(4) 0.040(14) Uiso 0.4 1 d . . P B -2
H77A H 0.366752 0.502659 0.721386 0.060 Uiso 0.4 1 calc R U P B -2
H77B H 0.390813 0.486194 0.823945 0.060 Uiso 0.4 1 calc R U P B -2
H77C H 0.422961 0.463561 0.731375 0.060 Uiso 0.4 1 calc R U P B -2
C78 C 0.503(7) 0.538(3) 0.847(8) 0.11(3) Uiso 0.4 1 d . . P B -2
H78A H 0.542741 0.560016 0.831760 0.165 Uiso 0.4 1 calc R U P B -2
H78B H 0.527398 0.522447 0.897458 0.165 Uiso 0.4 1 calc R U P B -2
H78C H 0.447805 0.549307 0.866756 0.165 Uiso 0.4 1 calc R U P B -2
O15 O 0.544(2) 0.4859(10) 0.620(3) 0.025(8) Uiso 0.4 1 d . . P B -2
N9 N 0.490(4) 0.5131(14) 0.758(4) 0.042(14) Uiso 0.4 1 d . . P B -2
N2 N 0.5101(18) 0.3433(9) 1.273(2) 0.036(7) Uiso 0.7 1 d . . P . .
C23 C 0.545(2) 0.3078(11) 1.298(3) 0.049(9) Uiso 0.7 1 d . . P . .
H23A H 0.525788 0.287597 1.253696 0.073 Uiso 0.7 1 calc R U P . .
H23B H 0.525400 0.300930 1.362140 0.073 Uiso 0.7 1 calc R U P . .
H23C H 0.607495 0.309617 1.297319 0.073 Uiso 0.7 1 calc R U P . .
O9 O 0.4512(13) 0.3178(6) 1.1359(16) 0.028(5) Uiso 0.7 1 d . . P . .
C24 C 0.5130(17) 0.3760(8) 1.341(2) 0.023(6) Uiso 0.7 1 d . . P . .
H24A H 0.569219 0.388829 1.337904 0.034 Uiso 0.7 1 calc R U P . .
H24B H 0.503891 0.365755 1.405285 0.034 Uiso 0.7 1 calc R U P . .
H24C H 0.467829 0.394971 1.326128 0.034 Uiso 0.7 1 calc R U P . .
C25 C 0.460(2) 0.3439(12) 1.190(3) 0.043(9) Uiso 0.7 1 d . . P . .
H25 H 0.430235 0.367537 1.176893 0.052 Uiso 0.7 1 calc R U P . .
I1 I 0.14101(15) 0.47514(7) 0.66091(15) 0.0664(7) Uani 1 1 d . . . . .
I2 I 0.36259(11) 0.36022(6) 0.98576(14) 0.0470(5) Uani 1 1 d . . . . .
I3 I 0.61967(13) 0.30091(7) 1.00883(14) 0.0587(7) Uani 1 1 d . . . . .
I4 I 0.87631(11) 0.19834(5) 0.68845(12) 0.0386(4) Uani 1 1 d . . . . .
I5 I 0.38923(14) 0.03603(6) -0.02115(13) 0.0555(6) Uani 1 1 d . . . . .
I6 I 0.10829(10) 0.12861(5) -0.33350(12) 0.0374(4) Uani 1 1 d . . . . .
Co1 Co 0.000000 0.500000 0.9866(4) 0.0358(12) Uani 1 2 d S T P . .
Co2 Co 0.51425(17) 0.33767(9) 0.6671(3) 0.0235(7) Uani 1 1 d . . . . .
Co3 Co 0.01362(18) 0.16937(10) 0.0080(3) 0.0280(8) Uani 1 1 d . . . . .
O1 O 0.1002(10) 0.4999(6) 0.8753(14) 0.039(4) Uani 1 1 d . U . . .
O2 O 0.0679(10) 0.4497(5) 0.9562(12) 0.034(4) Uani 1 1 d . U . . .
O3 O 0.4408(11) 0.3897(5) 0.6790(14) 0.044(4) Uani 1 1 d . U . . .
O4 O 0.4132(11) 0.3391(6) 0.7756(13) 0.041(4) Uani 1 1 d . U . . .
O5 O 0.6107(10) 0.3358(5) 0.7934(12) 0.027(4) Uani 1 1 d . . . . .
O6 O 0.5786(11) 0.2857(6) 0.6903(16) 0.049(5) Uani 1 1 d . . . . .
O7 O 0.9074(11) 0.1714(6) 0.9082(14) 0.041(4) Uani 1 1 d . U . . .
O8 O 0.9350(11) 0.2209(6) 0.9930(19) 0.052(5) Uani 1 1 d . U . . .
O11 O 0.4267(10) 0.0517(5) -0.3343(14) 0.038(4) Uani 1 1 d . U . . .
O12 O 0.4028(11) 0.0036(6) -0.2317(14) 0.039(4) Uani 1 1 d . U . . .
O13 O 0.0796(10) 0.1190(5) -0.0279(13) 0.033(4) Uani 1 1 d . U . . .
O14 O 0.1081(11) 0.1674(6) -0.1146(14) 0.037(4) Uani 1 1 d . . . . .
N1 N 0.0839(14) 0.5246(7) 1.0836(16) 0.044(5) Uani 1 1 d . U . . .
N4 N 0.6058(13) 0.3653(7) 0.5802(17) 0.040(4) Uani 1 1 d . U . . .
N5 N 0.4360(13) 0.3123(6) 0.5620(16) 0.034(4) Uani 1 1 d . U . . .
N6 N 0.1070(13) 0.1982(6) 0.0878(14) 0.032(4) Uani 1 1 d . U . . .
N7 N -0.0598(13) 0.1458(6) 0.1148(16) 0.036(4) Uani 1 1 d . U . . .
C1 C 0.0851(18) 0.5646(8) 1.106(2) 0.049(5) Uani 1 1 d . U . . .
H1 H 0.042080 0.580799 1.078884 0.059 Uiso 1 1 calc R U . . .
C2 C 0.1464(17) 0.5826(8) 1.1673(19) 0.050(5) Uani 1 1 d . U . . .
H2 H 0.149564 0.610352 1.172763 0.060 Uiso 1 1 calc R U . . .
C3 C 0.1369(18) 0.5029(9) 1.1311(18) 0.052(5) Uani 1 1 d . U . . .
H3 H 0.141200 0.475866 1.115635 0.062 Uiso 1 1 calc R U . . .
C4 C 0.1924(18) 0.5190(9) 1.2109(19) 0.054(5) Uani 1 1 d . U . . .
H4 H 0.221520 0.502513 1.254601 0.065 Uiso 1 1 calc R U . . .
C5 C 0.1972(19) 0.5604(9) 1.215(2) 0.056(5) Uani 1 1 d . U . . .
C6 C 0.261(2) 0.5792(9) 1.285(2) 0.060(6) Uani 1 1 d . U . . .
H6A H 0.273321 0.606434 1.265501 0.072 Uiso 1 1 calc R U . . .
H6B H 0.315131 0.564270 1.285292 0.072 Uiso 1 1 calc R U . . .
C7 C 0.1122(15) 0.4653(8) 0.900(2) 0.033(4) Uani 1 1 d . U . . .
C8 C 0.1838(15) 0.4409(8) 0.8559(19) 0.032(4) Uani 1 1 d . U . . .
C9 C 0.2086(16) 0.4418(8) 0.757(2) 0.038(5) Uani 1 1 d . U . . .
C10 C 0.2766(16) 0.4213(9) 0.7302(19) 0.038(5) Uani 1 1 d . U . . .
H10 H 0.294434 0.423530 0.666264 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3242(15) 0.3964(8) 0.7899(18) 0.031(4) Uani 1 1 d . U . . .
C12 C 0.2998(14) 0.3940(7) 0.8847(17) 0.028(4) Uani 1 1 d . U . . .
C13 C 0.2299(15) 0.4165(9) 0.916(2) 0.032(4) Uani 1 1 d . U . . .
H13 H 0.213536 0.415084 0.980848 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3996(16) 0.3736(8) 0.7514(19) 0.036(4) Uani 1 1 d . U . . .
C15 C 0.6178(14) 0.3001(8) 0.771(2) 0.030(6) Uani 1 1 d . . . . .
C16 C 0.6854(13) 0.2751(7) 0.8173(17) 0.022(4) Uani 1 1 d . U . . .
C17 C 0.7363(13) 0.2526(8) 0.7542(18) 0.024(4) Uani 1 1 d . U . . .
H17 H 0.726142 0.253323 0.687997 0.029 Uiso 1 1 calc R U . . .
C18 C 0.8036(14) 0.2289(7) 0.7935(16) 0.024(4) Uani 1 1 d . U . . .
C19 C 0.7023(14) 0.2743(8) 0.9074(19) 0.028(4) Uani 1 1 d . U . . .
C20 C 0.7699(12) 0.2498(8) 0.9497(17) 0.028(4) Uani 1 1 d . U . . .
H20 H 0.777673 0.248244 1.016183 0.034 Uiso 1 1 calc R U . . .
C21 C 0.8221(14) 0.2292(7) 0.8871(17) 0.028(4) Uani 1 1 d . U . . .
C22 C 0.8917(15) 0.2060(8) 0.930(2) 0.034(4) Uani 1 1 d . U . . .
C29 C 0.6604(17) 0.3423(10) 0.518(2) 0.060(5) Uani 1 1 d . U . . .
H29 H 0.651882 0.315136 0.506655 0.072 Uiso 1 1 calc R U . . .
C30 C 0.7225(19) 0.3628(10) 0.481(3) 0.072(6) Uani 1 1 d . U . . .
H30 H 0.772218 0.348749 0.461637 0.087 Uiso 1 1 calc R U . . .
C31 C 0.6079(17) 0.4018(9) 0.580(2) 0.050(5) Uani 1 1 d . U . . .
H31 H 0.571994 0.416703 0.620522 0.060 Uiso 1 1 calc R U . . .
C32 C 0.665(3) 0.4202(14) 0.518(3) 0.058(6) Uiso 0.7 1 d . U P . .
H32 H 0.660645 0.447871 0.512287 0.069 Uiso 0.7 1 calc R U P . .
C33 C 0.723(2) 0.4028(11) 0.467(3) 0.072(6) Uani 1 1 d . U . . .
C34 C 0.778(2) 0.4205(12) 0.389(3) 0.080(8) Uani 1 1 d . U . . .
H34A H 0.833406 0.405840 0.387470 0.096 Uiso 1 1 calc R U . . .
H34B H 0.792003 0.447856 0.407079 0.096 Uiso 1 1 calc R U . . .
C35 C 0.4307(16) 0.2749(7) 0.5578(19) 0.041(5) Uani 1 1 d . U . . .
H35 H 0.462900 0.259493 0.601184 0.050 Uiso 1 1 calc R U . . .
C36 C 0.3789(15) 0.2560(7) 0.4912(19) 0.045(5) Uani 1 1 d . U . . .
H36 H 0.380348 0.228188 0.485796 0.054 Uiso 1 1 calc R U . . .
C37 C 0.3807(15) 0.3340(7) 0.5072(19) 0.038(4) Uani 1 1 d . U . . .
H37 H 0.379638 0.361769 0.513738 0.046 Uiso 1 1 calc R U . . .
C38 C 0.3284(15) 0.3167(8) 0.445(2) 0.043(5) Uani 1 1 d . U . . .
H38 H 0.291762 0.332583 0.406945 0.051 Uiso 1 1 calc R U . . .
C39 C 0.3260(15) 0.2775(7) 0.4338(19) 0.041(4) Uani 1 1 d . U . . .
C40 C 0.2648(15) 0.2572(8) 0.364(2) 0.042(5) Uani 1 1 d . U . . .
H40A H 0.252599 0.230280 0.386195 0.051 Uiso 1 1 calc R U . . .
H40B H 0.209822 0.271770 0.361740 0.051 Uiso 1 1 calc R U . . .
C41 C 0.3018(16) 0.2553(10) 0.267(2) 0.048(5) Uani 1 1 d . U . . .
H41A H 0.356686 0.240623 0.267265 0.057 Uiso 1 1 calc R U . . .
H41B H 0.312824 0.282050 0.242317 0.057 Uiso 1 1 calc R U . . .
C42 C 0.2343(17) 0.2338(8) 0.203(2) 0.044(4) Uani 1 1 d . U . . .
C43 C 0.1764(16) 0.2562(7) 0.1476(18) 0.045(5) Uani 1 1 d . U . . .
H43 H 0.180929 0.283978 0.144385 0.053 Uiso 1 1 calc R U . . .
C44 C 0.1134(17) 0.2364(8) 0.0986(18) 0.046(5) Uani 1 1 d . U . . .
H44 H 0.070163 0.251976 0.069596 0.055 Uiso 1 1 calc R U . . .
C45 C 0.1677(14) 0.1792(8) 0.1280(16) 0.034(4) Uani 1 1 d . U . . .
H45 H 0.173929 0.152543 0.109806 0.041 Uiso 1 1 calc R U . . .
C46 C 0.2282(15) 0.1934(8) 0.1980(18) 0.039(4) Uani 1 1 d . U . . .
H46 H 0.260907 0.176391 0.237086 0.047 Uiso 1 1 calc R U . . .
C47 C 0.1205(13) 0.1331(7) -0.0892(17) 0.022(5) Uani 1 1 d . . . . .
C48 C 0.1857(13) 0.1074(7) -0.1377(17) 0.025(4) Uani 1 1 d . U . . .
C49 C 0.1975(14) 0.1052(8) -0.238(2) 0.033(4) Uani 1 1 d . U . . .
C50 C 0.2643(14) 0.0831(8) -0.271(2) 0.034(4) Uani 1 1 d . U . . .
H50 H 0.273659 0.082309 -0.337659 0.040 Uiso 1 1 calc R U . . .
C51 C 0.3201(14) 0.0614(7) -0.2129(18) 0.028(4) Uani 1 1 d . U . . .
C52 C 0.3068(13) 0.0637(7) -0.1150(15) 0.020(4) Uani 1 1 d . U . . .
C53 C 0.2412(14) 0.0856(8) -0.0775(18) 0.026(4) Uani 1 1 d . U . . .
H53 H 0.232847 0.086175 -0.011043 0.031 Uiso 1 1 calc R U . . .
C54 C 0.3909(15) 0.0372(8) -0.2595(19) 0.031(4) Uani 1 1 d . U . . .
C55 C -0.0450(15) 0.1082(7) 0.1433(18) 0.041(5) Uani 1 1 d . U . . .
H55 H -0.006186 0.092562 0.107726 0.050 Uiso 1 1 calc R U . . .
C56 C -0.0859(16) 0.0910(7) 0.2256(19) 0.048(5) Uani 1 1 d . U . . .
H56 H -0.068484 0.065857 0.247339 0.058 Uiso 1 1 calc R U . . .
C58 C -0.1616(18) 0.1513(8) 0.2461(19) 0.050(5) Uani 1 1 d . U . . .
H58 H -0.200742 0.167698 0.279230 0.060 Uiso 1 1 calc R U . . .
C59 C -0.1138(15) 0.1658(8) 0.170(2) 0.045(5) Uiso 1 1 d . U . . .
H59 H -0.120291 0.192925 0.156749 0.054 Uiso 1 1 calc R U . . .
Co4 Co 0.500000 0.000000 -0.3476(3) 0.0225(9) Uani 1 2 d S T P . .
O10 O 0.9647(12) 0.1561(6) 0.5303(16) 0.050(5) Uiso 1 1 d . . . . .
N3 N 1.0225(14) 0.1801(7) 0.3953(17) 0.039(5) Uiso 1 1 d . . . . .
C26 C 0.9692(15) 0.1819(8) 0.4659(19) 0.035(6) Uiso 1 1 d . . . . .
H26 H 0.931424 0.203786 0.469400 0.042 Uiso 1 1 calc R U . . .
C27 C 1.0276(18) 0.2143(8) 0.335(2) 0.057(8) Uiso 1 1 d . . . . .
H27A H 1.067947 0.209274 0.283492 0.086 Uiso 1 1 calc R U . . .
H27B H 1.047796 0.236770 0.372450 0.086 Uiso 1 1 calc R U . . .
H27C H 0.970676 0.220106 0.309310 0.086 Uiso 1 1 calc R U . . .
C28 C 1.077(3) 0.1497(12) 0.380(3) 0.095(13) Uiso 1 1 d . . . . .
H28A H 1.126848 0.152071 0.421236 0.143 Uiso 1 1 calc R U . . .
H28B H 1.095654 0.150043 0.313574 0.143 Uiso 1 1 calc R U . . .
H28C H 1.047049 0.124916 0.392762 0.143 Uiso 1 1 calc R U . . .
C74 C -0.1503(18) 0.1113(8) 0.272(2) 0.055(5) Uani 1 1 d . U . . .
C60 C -0.205(3) 0.0936(16) 0.356(4) 0.036(12) Uiso 0.5 1 d . . P C 1
H60A H -0.217412 0.114386 0.403336 0.043 Uiso 0.5 1 calc R U P C 1
H60B H -0.171714 0.072681 0.388365 0.043 Uiso 0.5 1 calc R U P C 1
C61 C -0.292(4) 0.0761(18) 0.317(4) 0.052(14) Uiso 0.5 1 d . . P C 1
H61A H -0.329178 0.096367 0.288029 0.062 Uiso 0.5 1 calc R U P C 1
H61B H -0.282818 0.054262 0.272311 0.062 Uiso 0.5 1 calc R U P C 1
C63 C -0.327(2) 0.0620(8) 0.4121(18) 0.032(10) Uiso 0.5 1 d G . P C 1
C70 C -0.3117(17) 0.0231(8) 0.4367(17) 0.044(12) Uiso 0.5 1 d G . P C 1
H70 H -0.275283 0.007352 0.398453 0.053 Uiso 0.5 1 calc R U P C 1
C66B C -0.3495(15) 0.0074(6) 0.5171(17) 0.066(9) Uiso 0.5 1 d G . P C 1
H66B H -0.338968 -0.019201 0.533923 0.079 Uiso 0.5 1 calc R U P C 1
N8A N -0.4028(16) 0.0304(7) 0.5731(17) 0.020(7) Uiso 0.5 1 d G . P C 1
H8A H -0.361657 0.035322 0.626049 0.024 Uiso 0.5 1 calc R U P C 1
C69 C -0.418(2) 0.0693(7) 0.549(2) 0.08(2) Uiso 0.5 1 d G . P C 1
H69 H -0.454660 0.085052 0.586716 0.098 Uiso 0.5 1 calc R U P C 1
C64B C -0.380(2) 0.0851(6) 0.468(2) 0.15(2) Uiso 0.5 1 d G . P C 1
H64B H -0.390976 0.111605 0.451246 0.176 Uiso 0.5 1 calc R U P C 1
C62 C -0.241(5) 0.088(2) 0.318(4) 0.060(17) Uiso 0.5 1 d D . P C 2
H62A H -0.295376 0.101537 0.305524 0.072 Uiso 0.5 1 calc R U P C 2
H62B H -0.244983 0.059558 0.299585 0.072 Uiso 0.5 1 calc R U P C 2
C73 C -0.204(5) 0.094(3) 0.416(5) 0.12(4) Uiso 0.5 1 d D . P C 2
H73A H -0.204138 0.122331 0.435319 0.150 Uiso 0.5 1 calc R U P C 2
H73B H -0.145830 0.082953 0.424758 0.150 Uiso 0.5 1 calc R U P C 2
C72 C -0.276(4) 0.0699(17) 0.464(5) 0.057(15) Uiso 0.5 1 d D . P C 2
C65 C -0.282(3) 0.0334(13) 0.484(4) 0.039(11) Uiso 0.5 1 d . . P C 2
H65 H -0.228896 0.020002 0.475332 0.047 Uiso 0.5 1 calc R U P C 2
C66A C -0.3495(15) 0.0074(6) 0.5171(17) 0.066(9) Uiso 0.5 1 d . . P C 2
H66A H -0.340574 -0.020159 0.521494 0.079 Uiso 0.5 1 calc R U P C 2
N8B N -0.435(2) 0.0257(11) 0.544(3) 0.028(8) Uiso 0.5 1 d . . P C 2
C67 C -0.445(3) 0.0629(13) 0.503(3) 0.032(10) Uiso 0.5 1 d . . P C 2
H67 H -0.501949 0.073447 0.500198 0.039 Uiso 0.5 1 calc R U P C 2
C64A C -0.380(2) 0.0851(6) 0.468(2) 0.15(2) Uiso 0.5 1 d . . P C 2
H64A H -0.393793 0.110340 0.443933 0.176 Uiso 0.5 1 calc R U P C 2
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'
N N 0.0061 0.0033 '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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C79 N8 C57 138(5) . . ?
C79 N8 C81 92(4) . . ?
C57 N8 C81 121(5) . . ?
N8 C57 H57A 109.5 . . ?
N8 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N8 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N8 C79 O16 109(4) . . ?
N8 C79 C81 47(2) . . ?
O16 C79 C81 155(5) . . ?
N8 C79 H79 125.4 . . ?
O16 C79 H79 125.4 . . ?
C81 C79 H79 78.6 . . ?
N8 C81 C79 41(2) . . ?
N8 C81 H81A 109.5 . . ?
C79 C81 H81A 150.3 . . ?
N8 C81 H81B 109.5 . . ?
C79 C81 H81B 87.3 . . ?
H81A C81 H81B 109.5 . . ?
N8 C81 H81C 109.5 . . ?
C79 C81 H81C 86.3 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N9 C76 O15 137(7) . . ?
N9 C76 H76 111.6 . . ?
O15 C76 H76 111.6 . . ?
N9 C77 H77A 109.5 . . ?
N9 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N9 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N9 C78 H78A 109.5 . . ?
N9 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N9 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 N9 C77 116(6) . . ?
C76 N9 C78 129(7) . . ?
C77 N9 C78 115(6) . . ?
C23 N2 C25 117(3) . . ?
C23 N2 C24 119(3) . . ?
C25 N2 C24 123(3) . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O9 C25 N2 127(4) . . ?
O9 C25 H25 116.7 . . ?
N2 C25 H25 116.7 . . ?
O2 Co1 O2 155.9(10) . 2_565 ?
O2 Co1 N1 97.2(8) . 2_565 ?
O2 Co1 N1 98.7(8) 2_565 2_565 ?
O2 Co1 N1 98.7(8) . . ?
O2 Co1 N1 97.2(8) 2_565 . ?
N1 Co1 N1 97.1(14) 2_565 . ?
O2 Co1 O1 102.4(7) . 2_565 ?
O2 Co1 O1 59.2(7) 2_565 2_565 ?
N1 Co1 O1 91.6(8) 2_565 2_565 ?
N1 Co1 O1 156.0(8) . 2_565 ?
O2 Co1 O1 59.2(7) . . ?
O2 Co1 O1 102.4(7) 2_565 . ?
N1 Co1 O1 156.0(8) 2_565 . ?
N1 Co1 O1 91.6(8) . . ?
O1 Co1 O1 89.4(10) 2_565 . ?
O2 Co1 C7 28.8(8) . . ?
O2 Co1 C7 131.9(9) 2_565 . ?
N1 Co1 C7 125.9(9) 2_565 . ?
N1 Co1 C7 94.4(9) . . ?
O1 Co1 C7 98.6(9) 2_565 . ?
O1 Co1 C7 30.6(8) . . ?
O2 Co1 C7 131.9(9) . 2_565 ?
O2 Co1 C7 28.8(8) 2_565 2_565 ?
N1 Co1 C7 94.4(9) 2_565 2_565 ?
N1 Co1 C7 125.9(9) . 2_565 ?
O1 Co1 C7 30.6(8) 2_565 2_565 ?
O1 Co1 C7 98.6(9) . 2_565 ?
C7 Co1 C7 120.0(14) . 2_565 ?
O6 Co2 N4 98.6(9) . . ?
O6 Co2 N5 92.3(8) . . ?
N4 Co2 N5 99.4(9) . . ?
O6 Co2 O3 165.9(9) . . ?
N4 Co2 O3 92.1(8) . . ?
N5 Co2 O3 95.1(8) . . ?
O6 Co2 O4 104.8(8) . . ?
N4 Co2 O4 151.9(9) . . ?
N5 Co2 O4 95.1(8) . . ?
O3 Co2 O4 62.6(7) . . ?
O6 Co2 O5 62.8(7) . . ?
N4 Co2 O5 91.4(8) . . ?
N5 Co2 O5 154.2(7) . . ?
O3 Co2 O5 108.0(7) . . ?
O4 Co2 O5 85.8(7) . . ?
O6 Co2 C14 134.4(9) . . ?
N4 Co2 C14 123.3(9) . . ?
N5 Co2 C14 97.3(8) . . ?
O3 Co2 C14 32.5(8) . . ?
O4 Co2 C14 30.1(8) . . ?
O5 Co2 C14 96.2(8) . . ?
N7 Co3 O13 97.6(7) . . ?
N7 Co3 N6 100.0(9) . . ?
O13 Co3 N6 100.3(8) . . ?
N7 Co3 O8 94.3(8) . 1_454 ?
O13 Co3 O8 159.7(10) . 1_454 ?
N6 Co3 O8 93.7(8) . 1_454 ?
N7 Co3 O7 93.9(8) . 1_454 ?
O13 Co3 O7 104.1(7) . 1_454 ?
N6 Co3 O7 150.0(8) . 1_454 ?
O8 Co3 O7 58.6(8) 1_454 1_454 ?
N7 Co3 O14 155.1(7) . . ?
O13 Co3 O14 57.8(7) . . ?
N6 Co3 O14 88.7(7) . . ?
O8 Co3 O14 108.4(8) 1_454 . ?
O7 Co3 O14 89.8(7) 1_454 . ?
N7 Co3 C47 125.7(8) . . ?
O13 Co3 C47 28.1(7) . . ?
N6 Co3 C47 93.9(7) . . ?
O8 Co3 C47 137.0(9) 1_454 . ?
O7 Co3 C47 99.5(7) 1_454 . ?
O14 Co3 C47 29.7(7) . . ?
C7 O1 Co1 84.5(16) . . ?
C7 O2 Co1 93.8(16) . . ?
C14 O3 Co2 88.5(15) . . ?
C14 O4 Co2 87.2(15) . . ?
C15 O5 Co2 83.8(15) . . ?
C15 O6 Co2 92.3(15) . . ?
C22 O7 Co3 91.0(17) . 1_656 ?
C22 O8 Co3 92.5(17) . 1_656 ?
C54 O11 Co4 89.3(15) . . ?
C54 O12 Co4 85.3(15) . . ?
C47 O13 Co3 96.2(15) . . ?
C47 O14 Co3 84.7(15) . . ?
C3 N1 C1 115(2) . . ?
C3 N1 Co1 120.9(19) . . ?
C1 N1 Co1 123.6(16) . . ?
C31 N4 C29 122(2) . . ?
C31 N4 Co2 118(2) . . ?
C29 N4 Co2 120.4(19) . . ?
C35 N5 C37 118(2) . . ?
C35 N5 Co2 118.7(18) . . ?
C37 N5 Co2 122.5(17) . . ?
C45 N6 C44 113(2) . . ?
C45 N6 Co3 121.1(18) . . ?
C44 N6 Co3 125.6(17) . . ?
C59 N7 C55 114(2) . . ?
C59 N7 Co3 125.5(17) . . ?
C55 N7 Co3 119.4(14) . . ?
N1 C1 C2 125(2) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C5 C2 C1 118(3) . . ?
C5 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
N1 C3 C4 123(3) . . ?
N1 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 115(2) . . ?
C5 C4 H4 122.7 . . ?
C3 C4 H4 122.7 . . ?
C2 C5 C4 122(3) . . ?
C2 C5 C6 119(3) . . ?
C4 C5 C6 118(2) . . ?
C5 C6 C34 111(3) . 2_666 ?
C5 C6 H6A 109.4 . . ?
C34 C6 H6A 109.4 2_666 . ?
C5 C6 H6B 109.4 . . ?
C34 C6 H6B 109.4 2_666 . ?
H6A C6 H6B 108.0 . . ?
O2 C7 O1 122(2) . . ?
O2 C7 C8 117(2) . . ?
O1 C7 C8 120(2) . . ?
O2 C7 Co1 57.5(13) . . ?
O1 C7 Co1 64.9(13) . . ?
C8 C7 Co1 174(2) . . ?
C13 C8 C9 118(2) . . ?
C13 C8 C7 117(2) . . ?
C9 C8 C7 126(3) . . ?
C10 C9 C8 119(3) . . ?
C10 C9 I1 120(2) . . ?
C8 C9 I1 120.8(19) . . ?
C9 C10 C11 124(2) . . ?
C9 C10 H10 117.8 . . ?
C11 C10 H10 117.8 . . ?
C12 C11 C10 118(2) . . ?
C12 C11 C14 122(2) . . ?
C10 C11 C14 120(2) . . ?
C11 C12 C13 119(2) . . ?
C11 C12 I2 124.4(18) . . ?
C13 C12 I2 116.6(18) . . ?
C8 C13 C12 122(2) . . ?
C8 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
O4 C14 O3 121(2) . . ?
O4 C14 C11 121(2) . . ?
O3 C14 C11 116(2) . . ?
O4 C14 Co2 62.7(13) . . ?
O3 C14 Co2 58.9(12) . . ?
C11 C14 Co2 172(2) . . ?
O5 C15 O6 121(2) . . ?
O5 C15 C16 120(2) . . ?
O6 C15 C16 118(2) . . ?
C19 C16 C17 120(2) . . ?
C19 C16 C15 125(2) . . ?
C17 C16 C15 115(2) . . ?
C16 C17 C18 118(2) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
C21 C18 C17 122(2) . . ?
C21 C18 I4 124.8(18) . . ?
C17 C18 I4 113.0(16) . . ?
C16 C19 C20 124(2) . . ?
C16 C19 I3 122.0(18) . . ?
C20 C19 I3 113.5(17) . . ?
C21 C20 C19 116(2) . . ?
C21 C20 H20 121.8 . . ?
C19 C20 H20 121.8 . . ?
C18 C21 C20 120(2) . . ?
C18 C21 C22 124(2) . . ?
C20 C21 C22 116(2) . . ?
O8 C22 O7 118(3) . . ?
O8 C22 C21 119(2) . . ?
O7 C22 C21 124(3) . . ?
C30 C29 N4 113(3) . . ?
C30 C29 H29 123.5 . . ?
N4 C29 H29 123.5 . . ?
C29 C30 C33 126(3) . . ?
C29 C30 H30 116.8 . . ?
C33 C30 H30 116.8 . . ?
N4 C31 C32 118(3) . . ?
N4 C31 H31 121.1 . . ?
C32 C31 H31 121.1 . . ?
C33 C32 C31 126(4) . . ?
C33 C32 H32 117.0 . . ?
C31 C32 H32 117.0 . . ?
C32 C33 C30 111(3) . . ?
C32 C33 C34 128(4) . . ?
C30 C33 C34 120(3) . . ?
C33 C34 C6 117(3) . 2_664 ?
C33 C34 H34A 108.1 . . ?
C6 C34 H34A 108.1 2_664 . ?
C33 C34 H34B 108.1 . . ?
C6 C34 H34B 108.1 2_664 . ?
H34A C34 H34B 107.3 . . ?
N5 C35 C36 122(2) . . ?
N5 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C39 C36 C35 120(2) . . ?
C39 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 N5 121(2) . . ?
C38 C37 H37 119.5 . . ?
N5 C37 H37 119.5 . . ?
C37 C38 C39 122(3) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C38 C39 C36 117(2) . . ?
C38 C39 C40 122(2) . . ?
C36 C39 C40 121(2) . . ?
C41 C40 C39 112(2) . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 C42 107(2) . . ?
C40 C41 H41A 110.3 . . ?
C42 C41 H41A 110.3 . . ?
C40 C41 H41B 110.3 . . ?
C42 C41 H41B 110.3 . . ?
H41A C41 H41B 108.6 . . ?
C46 C42 C43 118(2) . . ?
C46 C42 C41 123(2) . . ?
C43 C42 C41 119(2) . . ?
C44 C43 C42 118(2) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
N6 C44 C43 127(2) . . ?
N6 C44 H44 116.7 . . ?
C43 C44 H44 116.7 . . ?
N6 C45 C46 128(2) . . ?
N6 C45 H45 116.0 . . ?
C46 C45 H45 116.0 . . ?
C42 C46 C45 114(2) . . ?
C42 C46 H46 122.8 . . ?
C45 C46 H46 122.8 . . ?
O13 C47 O14 121(2) . . ?
O13 C47 C48 117(2) . . ?
O14 C47 C48 122(2) . . ?
O13 C47 Co3 55.6(12) . . ?
O14 C47 Co3 65.6(13) . . ?
C48 C47 Co3 172.5(18) . . ?
C53 C48 C49 119(2) . . ?
C53 C48 C47 116(2) . . ?
C49 C48 C47 125(2) . . ?
C50 C49 C48 118(3) . . ?
C50 C49 I6 120(2) . . ?
C48 C49 I6 122.2(17) . . ?
C49 C50 C51 124(3) . . ?
C49 C50 H50 118.1 . . ?
C51 C50 H50 118.1 . . ?
C52 C51 C50 117(2) . . ?
C52 C51 C54 124(2) . . ?
C50 C51 C54 118(2) . . ?
C53 C52 C51 121(2) . . ?
C53 C52 I5 117.4(17) . . ?
C51 C52 I5 121.1(17) . . ?
C52 C53 C48 120(2) . . ?
C52 C53 H53 119.8 . . ?
C48 C53 H53 119.8 . . ?
O12 C54 O11 124(2) . . ?
O12 C54 C51 118(2) . . ?
O11 C54 C51 117(2) . . ?
O12 C54 Co4 64.9(13) . . ?
O11 C54 Co4 58.9(12) . . ?
C51 C54 Co4 175(2) . . ?
N7 C55 C56 123(2) . . ?
N7 C55 H55 118.5 . . ?
C56 C55 H55 118.5 . . ?
C74 C56 C55 120(2) . . ?
C74 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C59 C58 C74 118(2) . . ?
C59 C58 H58 120.8 . . ?
C74 C58 H58 120.8 . . ?
N7 C59 C58 127(2) . . ?
N7 C59 H59 116.4 . . ?
C58 C59 H59 116.4 . . ?
N8B Co4 O11 99.2(11) 2_554 . ?
N8B Co4 O11 88.5(11) 1_654 . ?
O11 Co4 O11 169.8(11) . 2_655 ?
O11 Co4 N8A 94(6) . 2_554 ?
O11 Co4 N8A 91(6) 2_655 2_554 ?
O11 Co4 N8A 91(7) . 1_654 ?
O11 Co4 N8A 94(7) 2_655 1_654 ?
N8A Co4 N8A 117(10) 2_554 1_654 ?
N8B Co4 O12 104.0(12) 2_554 . ?
N8B Co4 O12 149.8(11) 1_654 . ?
O11 Co4 O12 61.4(7) . . ?
O11 Co4 O12 110.3(8) 2_655 . ?
N8A Co4 O12 86(9) 2_554 . ?
N8A Co4 O12 146(8) 1_654 . ?
O11 Co4 O12 110.3(8) . 2_655 ?
O11 Co4 O12 61.4(7) 2_655 2_655 ?
N8A Co4 O12 146(6) 2_554 2_655 ?
N8A Co4 O12 86(10) 1_654 2_655 ?
O12 Co4 O12 85.6(10) . 2_655 ?
N8B Co4 C54 105.2(12) 2_554 . ?
N8B Co4 C54 120.1(12) 1_654 . ?
O11 Co4 C54 31.7(8) . . ?
O11 Co4 C54 139.5(9) 2_655 . ?
N8A Co4 C54 92(8) 2_554 . ?
N8A Co4 C54 120(7) 1_654 . ?
O12 Co4 C54 29.8(8) . . ?
O12 Co4 C54 97.1(8) 2_655 . ?
O11 Co4 C54 139.5(9) . 2_655 ?
O11 Co4 C54 31.7(8) 2_655 2_655 ?
N8A Co4 C54 120(6) 2_554 2_655 ?
N8A Co4 C54 92(9) 1_654 2_655 ?
O12 Co4 C54 97.1(8) . 2_655 ?
O12 Co4 C54 29.8(8) 2_655 2_655 ?
C54 Co4 C54 119.1(13) . 2_655 ?
C26 N3 C28 124(3) . . ?
C26 N3 C27 117(2) . . ?
C28 N3 C27 119(3) . . ?
O10 C26 N3 124(2) . . ?
O10 C26 H26 118.2 . . ?
N3 C26 H26 118.2 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C56 C74 C58 116(2) . . ?
C56 C74 C60 124(3) . . ?
C58 C74 C60 120(3) . . ?
C56 C74 C62 122(3) . . ?
C58 C74 C62 116(3) . . ?
C74 C60 C61 110(4) . . ?
C74 C60 H60A 109.7 . . ?
C61 C60 H60A 109.7 . . ?
C74 C60 H60B 109.7 . . ?
C61 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C63 C61 C60 97(4) . . ?
C63 C61 H61A 112.4 . . ?
C60 C61 H61A 112.4 . . ?
C63 C61 H61B 112.4 . . ?
C60 C61 H61B 112.4 . . ?
H61A C61 H61B 110.0 . . ?
C70 C63 C64B 120.0 . . ?
C70 C63 C61 117(3) . . ?
C64B C63 C61 122(3) . . ?
C66B C70 C63 120.0 . . ?
C66B C70 H70 120.0 . . ?
C63 C70 H70 120.0 . . ?
C70 C66B N8A 120.0 . . ?
C70 C66B H66B 120.0 . . ?
N8A C66B H66B 120.0 . . ?
C69 N8A C66B 120.0 . . ?
C69 N8A Co4 117.9(14) . 1_456 ?
C66B N8A Co4 116.3(14) . 1_456 ?
C69 N8A H8A 98.0 . . ?
C66B N8A H8A 98.0 . . ?
Co4 N8A H8A 98.0 1_456 . ?
N8A C69 C64B 120.0 . . ?
N8A C69 H69 120.0 . . ?
C64B C69 H69 120.0 . . ?
C69 C64B C63 120.0 . . ?
C69 C64B H64B 120.0 . . ?
C63 C64B H64B 120.0 . . ?
C73 C62 C74 88(4) . . ?
C73 C62 H62A 114.0 . . ?
C74 C62 H62A 114.0 . . ?
C73 C62 H62B 114.0 . . ?
C74 C62 H62B 114.0 . . ?
H62A C62 H62B 111.2 . . ?
C62 C73 C72 93(5) . . ?
C62 C73 H73A 113.2 . . ?
C72 C73 H73A 113.2 . . ?
C62 C73 H73B 113.2 . . ?
C72 C73 H73B 113.2 . . ?
H73A C73 H73B 110.5 . . ?
C65 C72 C73 132(6) . . ?
C65 C72 C64A 103(4) . . ?
C73 C72 C64A 123(5) . . ?
C72 C65 C66A 136(5) . . ?
C72 C65 H65 112.1 . . ?
C66A C65 H65 112.1 . . ?
C65 C66A N8B 118(3) . . ?
C65 C66A H66A 121.1 . . ?
N8B C66A H66A 121.1 . . ?
C67 N8B C66A 111(3) . . ?
C64A C67 N8B 125(4) . . ?
C64A C67 H67 117.6 . . ?
N8B C67 H67 117.6 . . ?
C67 C64A C72 124(3) . . ?
C67 C64A H64A 118.2 . . ?
C72 C64A H64A 118.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N8 C79 1.32(6) . ?
N8 C57 1.47(3) . ?
N8 C81 1.48(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O16 C79 1.35(6) . ?
C79 C81 2.02(7) . ?
C79 H79 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C76 N9 1.24(8) . ?
C76 O15 1.26(7) . ?
C76 H76 0.9500 . ?
C77 N9 1.47(8) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 N9 1.53(11) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
N2 C23 1.37(4) . ?
N2 C25 1.40(5) . ?
N2 C24 1.48(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O9 C25 1.19(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
I1 C9 2.06(3) . ?
I2 C12 2.08(3) . ?
I3 C19 2.13(2) . ?
I4 C18 2.14(2) . ?
I5 C52 2.07(2) . ?
I6 C49 2.09(3) . ?
Co1 O2 2.058(16) . ?
Co1 O2 2.059(16) 2_565 ?
Co1 N1 2.07(2) 2_565 ?
Co1 N1 2.07(2) . ?
Co1 O1 2.216(18) 2_565 ?
Co1 O1 2.217(18) . ?
Co1 C7 2.44(2) . ?
Co1 C7 2.44(2) 2_565 ?
Co2 O6 2.062(19) . ?
Co2 N4 2.11(2) . ?
Co2 N5 2.11(2) . ?
Co2 O3 2.117(18) . ?
Co2 O4 2.198(18) . ?
Co2 O5 2.334(16) . ?
Co2 C14 2.47(2) . ?
Co3 N7 2.06(2) . ?
Co3 O13 2.065(16) . ?
Co3 N6 2.09(2) . ?
Co3 O8 2.151(18) 1_454 ?
Co3 O7 2.176(19) 1_454 ?
Co3 O14 2.275(19) . ?
Co3 C47 2.49(2) . ?
O1 C7 1.25(3) . ?
O2 C7 1.17(3) . ?
O3 C14 1.33(3) . ?
O4 C14 1.24(3) . ?
O5 C15 1.26(3) . ?
O6 C15 1.39(3) . ?
O7 C22 1.24(3) . ?
O8 C22 1.23(4) . ?
O11 C54 1.29(3) . ?
O11 Co4 2.107(16) . ?
O12 C54 1.23(3) . ?
O12 Co4 2.235(18) . ?
O13 C47 1.18(3) . ?
O14 C47 1.24(3) . ?
N1 C3 1.30(3) . ?
N1 C1 1.40(3) . ?
N4 C31 1.24(4) . ?
N4 C29 1.45(4) . ?
N5 C35 1.28(3) . ?
N5 C37 1.38(3) . ?
N6 C45 1.28(3) . ?
N6 C44 1.32(3) . ?
N7 C59 1.34(3) . ?
N7 C55 1.36(3) . ?
C1 C2 1.43(3) . ?
C1 H1 0.9500 . ?
C2 C5 1.28(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.52(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.41(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.54(4) . ?
C6 C34 1.59(4) 2_666 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.53(3) . ?
C8 C13 1.39(4) . ?
C8 C9 1.45(4) . ?
C9 C10 1.32(4) . ?
C10 C11 1.41(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.40(3) . ?
C11 C14 1.51(3) . ?
C12 C13 1.40(3) . ?
C13 H13 0.9500 . ?
C15 C16 1.50(3) . ?
C16 C19 1.30(4) . ?
C16 C17 1.42(3) . ?
C17 C18 1.44(3) . ?
C17 H17 0.9500 . ?
C18 C21 1.36(3) . ?
C19 C20 1.47(3) . ?
C20 C21 1.39(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.47(4) . ?
C29 C30 1.30(4) . ?
C29 H29 0.9500 . ?
C30 C33 1.38(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.39(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.30(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.52(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.40(3) . ?
C35 H35 0.9500 . ?
C36 C39 1.37(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.34(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.35(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.54(4) . ?
C40 C41 1.49(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.56(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C46 1.38(4) . ?
C42 C43 1.42(3) . ?
C43 C44 1.38(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.45(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.51(3) . ?
C48 C53 1.42(3) . ?
C48 C49 1.44(4) . ?
C49 C50 1.37(3) . ?
C50 C51 1.41(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.40(3) . ?
C51 C54 1.53(3) . ?
C52 C53 1.37(3) . ?
C53 H53 0.9500 . ?
C54 Co4 2.46(2) . ?
C55 C56 1.45(3) . ?
C55 H55 0.9500 . ?
C56 C74 1.39(3) . ?
C56 H56 0.9500 . ?
C58 C59 1.39(3) . ?
C58 C74 1.43(3) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
Co4 N8B 2.03(4) 2_554 ?
Co4 N8B 2.03(4) 1_654 ?
Co4 N8A 2.15(18) 2_554 ?
Co4 N8A 2.15(16) 1_654 ?
O10 C26 1.27(3) . ?
N3 C26 1.30(3) . ?
N3 C28 1.35(4) . ?
N3 C27 1.45(4) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C74 C60 1.58(6) . ?
C74 C62 1.74(7) . ?
C60 C61 1.58(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C63 1.53(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C63 C70 1.3900 . ?
C63 C64B 1.3900 . ?
C70 C66B 1.3900 . ?
C70 H70 0.9500 . ?
C66B N8A 1.3900 . ?
C66B H66B 0.9500 . ?
N8A C69 1.3900 . ?
N8A H8A 1.0000 . ?
C69 C64B 1.3900 . ?
C69 H69 0.9500 . ?
C64B H64B 0.9500 . ?
C62 C73 1.53(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C73 C72 1.56(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C72 C65 1.28(7) . ?
C72 C64A 1.71(6) . ?
C65 C66A 1.45(5) . ?
C65 H65 0.9500 . ?
C66A N8B 1.53(4) . ?
C66A H66A 0.9500 . ?
N8B C67 1.40(6) . ?
C67 C64A 1.36(5) . ?
C67 H67 0.9500 . ?
C64A H64A 0.9500 . ?
