# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cif
_database_code_depnum_ccdc_archive 'CCDC 2038353'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay'
;Jadavpur University, kolkata
India
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H74 Co2 K N4 O14 I3'
_chemical_formula_sum            'C64 H74 Co2 I3 K N4 O14'
_chemical_formula_weight         1660.94

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9934(11)
_cell_length_b                   14.1253(11)
_cell_length_c                   19.0474(15)
_cell_angle_alpha                76.683(2)
_cell_angle_beta                 68.564(2)
_cell_angle_gamma                85.169(3)
_cell_volume                     3410.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3948
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      28.37

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             1660.0
_exptl_transmission_factor_min   0.470
_exptl_transmission_factor_max   0.556
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.302
_exptl_absorpt_coefficient_mu    1.969
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93752
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.081
_diffrn_reflns_theta_max         25.118
_diffrn_reflns_theta_full        25.118
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             11906
_reflns_number_gt                11044
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0887P)²+11.1497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11906
_refine_ls_number_parameters     793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1915
_refine_ls_wR_factor_gt          0.1766
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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
I1 I 0.06741(5) 0.90621(4) 0.04266(3) 0.07384(19) Uani 1 1 d . . . . .
I2 I 0.16121(4) 0.80293(3) 0.14882(3) 0.06073(16) Uani 1 1 d . . . . .
Co1 Co 0.23885(5) 0.25336(5) 0.49439(4) 0.03408(18) Uani 1 1 d . . . . .
Co2 Co 0.31124(6) 0.26540(5) 0.08256(4) 0.03573(18) Uani 1 1 d . . . . .
I3 I 0.26569(6) 0.69216(7) 0.25133(4) 0.1089(3) Uani 1 1 d . . . . .
K1 K 0.26054(11) 0.26278(11) 0.29097(7) 0.0520(3) Uani 1 1 d . . . . .
N123 N 0.2995(4) 0.1433(3) 0.5407(2) 0.0382(10) Uani 1 1 d . . . . .
O2 O 0.4968(4) 0.3547(4) 0.2720(3) 0.0646(13) Uani 1 1 d . . . . .
O3 O 0.3510(3) 0.2717(3) 0.3994(2) 0.0426(9) Uani 1 1 d . . . . .
O4 O 0.3630(3) 0.1887(3) 0.1564(2) 0.0437(9) Uani 1 1 d . . . . .
O5 O 0.2509(3) 0.3392(3) 0.0140(2) 0.0442(9) Uani 1 1 d . . . . .
O6 O 0.3618(3) 0.3783(3) 0.0990(3) 0.0515(10) Uani 1 1 d . . . . .
N178 N 0.2564(4) 0.1573(3) 0.0662(2) 0.0368(9) Uani 1 1 d . . . . .
O8 O 0.0413(3) 0.3552(4) 0.2675(3) 0.0591(11) Uani 1 1 d . . . . .
O9 O 0.1931(3) 0.2805(3) 0.1681(2) 0.0431(9) Uani 1 1 d . . . . .
O10 O 0.1165(4) 0.1047(4) 0.3618(3) 0.0576(11) Uani 1 1 d . . . . .
O11 O 0.1764(3) 0.1759(3) 0.4539(2) 0.0418(8) Uani 1 1 d . . . . .
O12 O 0.1781(3) 0.3634(3) 0.4459(2) 0.0460(9) Uani 1 1 d . . . . .
O13 O 0.4007(4) 0.3969(4) 0.6034(3) 0.0662(13) Uani 1 1 d . . . . .
O14 O 0.3092(3) 0.3269(3) 0.5312(2) 0.0414(8) Uani 1 1 d . . . . .
C666 C 0.3962(5) 0.1281(4) 0.5180(3) 0.0439(12) Uani 1 1 d . . . . .
H666 H 0.419175 0.077268 0.548630 0.053 Uiso 1 1 calc R U . . .
O123 O 0.1522(5) 0.4083(3) -0.0775(3) 0.0688(14) Uani 1 1 d . . . . .
N3 N 0.4363(4) 0.2513(3) -0.0007(3) 0.0435(11) Uani 1 1 d . . . . .
O223 O 0.3990(4) 0.1060(4) 0.2808(3) 0.0626(12) Uani 1 1 d . . . . .
C178 C 0.3283(5) 0.0944(4) 0.0205(3) 0.0436(12) Uani 1 1 d . . . . .
H17A H 0.291601 0.037741 0.022934 0.052 Uiso 1 1 calc R U . . .
H17B H 0.380155 0.072036 0.043125 0.052 Uiso 1 1 calc R U . . .
C123 C 0.1590(5) 0.1447(4) 0.0868(3) 0.0412(12) Uani 1 1 d . . . . .
H123 H 0.138442 0.095966 0.069797 0.049 Uiso 1 1 calc R U . . .
N7 N 0.1223(4) 0.2389(4) 0.5884(3) 0.0411(10) Uani 1 1 d . . . . .
C1 C 0.4731(4) 0.1812(4) 0.4504(3) 0.0431(12) Uani 1 1 d . . . . .
C2 C 0.5783(5) 0.1584(5) 0.4390(4) 0.0572(16) Uani 1 1 d . . . . .
H2 H 0.595367 0.113449 0.476689 0.069 Uiso 1 1 calc R U . . .
C3 C 0.6531(5) 0.2018(6) 0.3737(5) 0.0639(18) Uani 1 1 d . . . . .
H3 H 0.721535 0.187022 0.366798 0.077 Uiso 1 1 calc R U . . .
C4 C 0.6283(5) 0.2680(6) 0.3172(4) 0.0625(18) Uani 1 1 d . . . . .
H4 H 0.680783 0.297590 0.272783 0.075 Uiso 1 1 calc R U . . .
C5 C 0.5268(5) 0.2918(5) 0.3250(4) 0.0504(14) Uani 1 1 d . . . . .
C6 C 0.5754(7) 0.3995(7) 0.2015(5) 0.077(2) Uani 1 1 d . . . . .
H6A H 0.611731 0.350292 0.173409 0.092 Uiso 1 1 calc R U . . .
H6B H 0.624356 0.432311 0.212889 0.092 Uiso 1 1 calc R U . . .
C7 C 0.5282(8) 0.4697(8) 0.1544(6) 0.093(3) Uani 1 1 d . . . . .
H7A H 0.580478 0.499817 0.107109 0.140 Uiso 1 1 calc R U . . .
H7B H 0.480251 0.436737 0.142853 0.140 Uiso 1 1 calc R U . . .
H7C H 0.492840 0.518519 0.182218 0.140 Uiso 1 1 calc R U . . .
C8 C 0.4459(4) 0.2495(4) 0.3937(3) 0.0391(11) Uani 1 1 d . . . . .
C9 C 0.2247(4) 0.4289(4) 0.0106(3) 0.0421(12) Uani 1 1 d . . . . .
C10 C 0.1682(5) 0.4713(4) -0.0384(4) 0.0530(15) Uani 1 1 d . . . . .
C11 C 0.1366(7) 0.5657(5) -0.0431(5) 0.073(2) Uani 1 1 d . . . . .
H11 H 0.097893 0.591518 -0.073626 0.088 Uiso 1 1 calc R U . . .
C12 C 0.1621(8) 0.6240(6) -0.0021(7) 0.096(3) Uani 1 1 d . . . . .
H12 H 0.139800 0.688227 -0.005432 0.116 Uiso 1 1 calc R U . . .
C13 C 0.2182(8) 0.5882(6) 0.0418(6) 0.084(3) Uani 1 1 d . . . . .
H13 H 0.234783 0.628257 0.068190 0.101 Uiso 1 1 calc R U . . .
C14 C 0.2526(5) 0.4912(5) 0.0487(4) 0.0552(15) Uani 1 1 d . . . . .
C15 C 0.3230(5) 0.4600(5) 0.0874(4) 0.0578(16) Uani 1 1 d . . . . .
H15 H 0.342612 0.507060 0.106502 0.069 Uiso 1 1 calc R U . . .
C16 C 0.1057(8) 0.4462(6) -0.1335(6) 0.081(2) Uani 1 1 d . . . . .
H16A H 0.145148 0.500631 -0.171298 0.098 Uiso 1 1 calc R U . . .
H16B H 0.036478 0.468265 -0.108790 0.098 Uiso 1 1 calc R U . . .
C17 C 0.1039(13) 0.3648(8) -0.1718(8) 0.131(5) Uani 1 1 d . . . . .
H17C H 0.073007 0.387359 -0.210093 0.197 Uiso 1 1 calc R U . . .
H17D H 0.172806 0.343691 -0.195912 0.197 Uiso 1 1 calc R U . . .
H17E H 0.064671 0.311484 -0.133711 0.197 Uiso 1 1 calc R U . . .
C18 C 0.5229(5) 0.2300(5) 0.0065(4) 0.0498(14) Uani 1 1 d . . . . .
H18 H 0.579567 0.233694 -0.038952 0.060 Uiso 1 1 calc R U . . .
C19 C 0.5420(5) 0.2009(5) 0.0777(4) 0.0495(14) Uani 1 1 d . . . . .
C20 C 0.6438(5) 0.1798(6) 0.0758(5) 0.0653(19) Uani 1 1 d . . . . .
H20 H 0.698402 0.195025 0.029037 0.078 Uiso 1 1 calc R U . . .
C21 C 0.6625(6) 0.1380(7) 0.1407(6) 0.075(2) Uani 1 1 d . . . . .
H21 H 0.729777 0.125986 0.138505 0.090 Uiso 1 1 calc R U . . .
C22 C 0.5826(6) 0.1129(6) 0.2102(5) 0.068(2) Uani 1 1 d . . . . .
H22 H 0.596713 0.084281 0.254499 0.081 Uiso 1 1 calc R U . . .
C23 C 0.4836(5) 0.1291(5) 0.2152(4) 0.0537(15) Uani 1 1 d . . . . .
C24 C 0.4039(8) 0.0324(6) 0.3470(5) 0.079(2) Uani 1 1 d . . . . .
H24A H 0.340040 0.033043 0.390170 0.094 Uiso 1 1 calc R U . . .
H24B H 0.458842 0.048910 0.361687 0.094 Uiso 1 1 calc R U . . .
C25 C 0.4218(8) -0.0672(7) 0.3316(6) 0.087(3) Uani 1 1 d . . . . .
H25A H 0.424295 -0.112431 0.377037 0.131 Uiso 1 1 calc R U . . .
H25B H 0.366893 -0.084706 0.318195 0.131 Uiso 1 1 calc R U . . .
H25C H 0.485739 -0.068833 0.289702 0.131 Uiso 1 1 calc R U . . .
C26 C 0.4599(4) 0.1759(4) 0.1472(3) 0.0435(12) Uani 1 1 d . . . . .
C27 C 0.4242(5) 0.2456(5) -0.0732(3) 0.0505(14) Uani 1 1 d . . . . .
H27A H 0.490022 0.256288 -0.115198 0.061 Uiso 1 1 calc R U . . .
H27B H 0.377252 0.295784 -0.084892 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3822(5) 0.1446(5) -0.0654(3) 0.0524(15) Uani 1 1 d . . . . .
C29 C 0.0797(4) 0.1982(4) 0.1331(3) 0.0405(11) Uani 1 1 d . . . . .
C30 C -0.0235(5) 0.1810(5) 0.1432(4) 0.0543(15) Uani 1 1 d . . . . .
H30 H -0.037050 0.140689 0.115660 0.065 Uiso 1 1 calc R U . . .
C31 C -0.1017(5) 0.2223(6) 0.1920(5) 0.0633(18) Uani 1 1 d . . . . .
H31 H -0.168847 0.211376 0.197193 0.076 Uiso 1 1 calc R U . . .
C32 C -0.0831(5) 0.2811(5) 0.2349(4) 0.0562(15) Uani 1 1 d . . . . .
H32 H -0.138091 0.307876 0.269465 0.067 Uiso 1 1 calc R U . . .
C33 C 0.0158(5) 0.3005(4) 0.2269(4) 0.0461(13) Uani 1 1 d . . . . .
C34 C -0.0407(6) 0.3993(6) 0.3197(5) 0.0690(19) Uani 1 1 d . . . . .
H34A H -0.082558 0.349970 0.361873 0.083 Uiso 1 1 calc R U . . .
H34B H -0.083831 0.436650 0.293347 0.083 Uiso 1 1 calc R U . . .
C35 C 0.0065(9) 0.4648(10) 0.3500(7) 0.112(4) Uani 1 1 d . . . . .
H35A H -0.046760 0.495975 0.385615 0.167 Uiso 1 1 calc R U . . .
H35B H 0.048941 0.427075 0.376045 0.167 Uiso 1 1 calc R U . . .
H35C H 0.047674 0.513360 0.307832 0.167 Uiso 1 1 calc R U . . .
C36 C 0.1002(4) 0.2597(4) 0.1739(3) 0.0380(11) Uani 1 1 d . . . . .
C37 C 0.4702(7) 0.0771(6) -0.0988(5) 0.081(3) Uani 1 1 d . . . . .
H37A H 0.517510 0.070874 -0.072090 0.122 Uiso 1 1 calc R U . . .
H37B H 0.443100 0.014217 -0.092561 0.122 Uiso 1 1 calc R U . . .
H37C H 0.505065 0.103837 -0.152710 0.122 Uiso 1 1 calc R U . . .
C38 C 0.3048(8) 0.1567(7) -0.1062(5) 0.085(3) Uani 1 1 d . . . . .
H38A H 0.250607 0.199291 -0.084101 0.127 Uiso 1 1 calc R U . . .
H38B H 0.338578 0.183961 -0.160170 0.127 Uiso 1 1 calc R U . . .
H38C H 0.276612 0.094341 -0.100022 0.127 Uiso 1 1 calc R U . . .
C39 C 0.0853(6) 0.0478(5) 0.3202(4) 0.0605(18) Uani 1 1 d . . . . .
H39A H 0.045856 0.087605 0.291675 0.073 Uiso 1 1 calc R U . . .
H39B H 0.042797 -0.006267 0.355818 0.073 Uiso 1 1 calc R U . . .
C40 C 0.1794(7) 0.0113(6) 0.2662(5) 0.073(2) Uani 1 1 d . . . . .
H40A H 0.160731 -0.027001 0.237619 0.110 Uiso 1 1 calc R U . . .
H40B H 0.220775 0.065366 0.231111 0.110 Uiso 1 1 calc R U . . .
H40C H 0.217728 -0.028124 0.294993 0.110 Uiso 1 1 calc R U . . .
C41 C 0.0404(5) 0.1339(4) 0.4221(3) 0.0470(13) Uani 1 1 d . . . . .
C42 C 0.0776(4) 0.1726(4) 0.4703(3) 0.0403(12) Uani 1 1 d . . . . .
C43 C 0.0018(4) 0.2002(4) 0.5353(3) 0.0433(12) Uani 1 1 d . . . . .
C44 C -0.1032(5) 0.1902(5) 0.5491(4) 0.0577(16) Uani 1 1 d . . . . .
H44 H -0.151621 0.207938 0.592637 0.069 Uiso 1 1 calc R U . . .
C45 C -0.1358(5) 0.1557(6) 0.5016(5) 0.068(2) Uani 1 1 d . . . . .
H45 H -0.205584 0.151141 0.511237 0.081 Uiso 1 1 calc R U . . .
C46 C -0.0622(6) 0.1268(6) 0.4369(5) 0.0644(18) Uani 1 1 d . . . . .
H46 H -0.083692 0.102508 0.403720 0.077 Uiso 1 1 calc R U . . .
C47 C 0.0308(5) 0.2233(4) 0.5940(3) 0.0461(13) Uani 1 1 d . . . . .
H47 H -0.021503 0.227179 0.640478 0.055 Uiso 1 1 calc R U . . .
C48 C 0.1432(5) 0.2303(5) 0.6602(3) 0.0516(14) Uani 1 1 d . . . . .
H48A H 0.079626 0.237242 0.702145 0.062 Uiso 1 1 calc R U . . .
H48B H 0.189513 0.281697 0.653582 0.062 Uiso 1 1 calc R U . . .
C49 C 0.1917(5) 0.1304(5) 0.6799(3) 0.0521(15) Uani 1 1 d . . . . .
C50 C 0.1096(8) 0.0608(7) 0.7436(5) 0.095(3) Uani 1 1 d . . . . .
H50A H 0.080764 0.088211 0.788580 0.142 Uiso 1 1 calc R U . . .
H50B H 0.056279 0.051659 0.725254 0.142 Uiso 1 1 calc R U . . .
H50C H 0.140588 -0.000791 0.756492 0.142 Uiso 1 1 calc R U . . .
C51 C 0.2327(5) 0.0806(4) 0.6111(3) 0.0474(13) Uani 1 1 d . . . . .
H51A H 0.270549 0.022832 0.624355 0.057 Uiso 1 1 calc R U . . .
H51B H 0.175086 0.060139 0.601396 0.057 Uiso 1 1 calc R U . . .
C52 C 0.2788(7) 0.1464(8) 0.7067(5) 0.084(3) Uani 1 1 d . . . . .
H52A H 0.252098 0.177579 0.749796 0.126 Uiso 1 1 calc R U . . .
H52B H 0.308178 0.084750 0.722034 0.126 Uiso 1 1 calc R U . . .
H52C H 0.330739 0.186778 0.665161 0.126 Uiso 1 1 calc R U . . .
C53 C 0.1947(5) 0.4489(4) 0.4437(4) 0.0499(14) Uani 1 1 d . . . . .
H53 H 0.164568 0.496045 0.415428 0.060 Uiso 1 1 calc R U . . .
C54 C 0.2539(5) 0.4842(4) 0.4790(4) 0.0519(14) Uani 1 1 d . . . . .
C55 C 0.3052(4) 0.4197(4) 0.5228(3) 0.0406(12) Uani 1 1 d . . . . .
C56 C 0.3567(6) 0.4627(5) 0.5609(4) 0.0544(15) Uani 1 1 d . . . . .
C57 C 0.3577(8) 0.5612(6) 0.5529(5) 0.080(2) Uani 1 1 d . . . . .
H57 H 0.391276 0.587430 0.578101 0.096 Uiso 1 1 calc R U . . .
C58 C 0.3088(9) 0.6238(6) 0.5072(6) 0.094(3) Uani 1 1 d . . . . .
H58 H 0.312199 0.690781 0.501123 0.112 Uiso 1 1 calc R U . . .
C59 C 0.2570(9) 0.5863(6) 0.4722(6) 0.086(3) Uani 1 1 d . . . . .
H59 H 0.223036 0.627737 0.443449 0.103 Uiso 1 1 calc R U . . .
C60 C 0.4482(8) 0.4313(8) 0.6477(5) 0.088(3) Uani 1 1 d . . . . .
H60A H 0.400366 0.470923 0.680376 0.105 Uiso 1 1 calc R U . . .
H60B H 0.507804 0.470646 0.613715 0.105 Uiso 1 1 calc R U . . .
C61 C 0.4787(11) 0.3467(9) 0.6948(7) 0.122(5) Uani 1 1 d . . . . .
H61A H 0.510997 0.367593 0.725300 0.183 Uiso 1 1 calc R U . . .
H61B H 0.419188 0.308432 0.728284 0.183 Uiso 1 1 calc R U . . .
H61C H 0.526172 0.308156 0.661904 0.183 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 I2 2.8633(7) . ?
I2 I3 2.9483(8) . ?
Co1 O14 1.885(4) . ?
Co1 O3 1.893(4) . ?
Co1 O11 1.896(4) . ?
Co1 N123 1.899(5) . ?
Co1 N7 1.913(5) . ?
Co1 O12 1.919(4) . ?
Co1 K1 3.7461(14) . ?
Co2 O5 1.880(4) . ?
Co2 O9 1.887(4) . ?
Co2 O4 1.893(4) . ?
Co2 N178 1.899(4) . ?
Co2 N3 1.917(5) . ?
Co2 O6 1.931(4) . ?
Co2 K1 3.7604(14) . ?
K1 O9 2.781(4) . ?
K1 O223 2.811(5) . ?
K1 O3 2.818(4) . ?
K1 O4 2.832(4) . ?
K1 O10 2.873(5) . ?
K1 O11 2.889(4) . ?
K1 O12 3.351(4) . ?
K1 O8 3.372(5) . ?
K1 C42 3.463(5) . ?
K1 C26 3.489(6) . ?
K1 C41 3.503(6) . ?
K1 C23 3.515(7) . ?
N123 C666 1.277(8) . ?
N123 C51 1.461(7) . ?
O2 C5 1.349(8) . ?
O2 C6 1.436(8) . ?
O3 C8 1.308(7) . ?
O4 C26 1.306(7) . ?
O5 C9 1.284(7) . ?
O6 C15 1.242(8) . ?
N178 C123 1.289(7) . ?
N178 C178 1.458(7) . ?
O8 C33 1.360(7) . ?
O8 C34 1.423(8) . ?
O9 C36 1.317(7) . ?
O10 C41 1.368(8) . ?
O10 C39 1.438(7) . ?
O11 C42 1.303(7) . ?
O12 C53 1.237(8) . ?
O13 C56 1.349(9) . ?
O13 C60 1.429(8) . ?
O14 C55 1.283(7) . ?
C666 C1 1.434(8) . ?
C666 H666 0.9300 . ?
O123 C10 1.365(8) . ?
O123 C16 1.425(9) . ?
N3 C18 1.271(8) . ?
N3 C27 1.472(7) . ?
O223 C23 1.364(9) . ?
O223 C24 1.457(9) . ?
C178 C28 1.549(8) . ?
C178 H17A 0.9700 . ?
C178 H17B 0.9700 . ?
C123 C29 1.425(8) . ?
C123 H123 0.9300 . ?
N7 C47 1.279(8) . ?
N7 C48 1.476(7) . ?
C1 C8 1.415(8) . ?
C1 C2 1.427(8) . ?
C2 C3 1.350(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(10) . ?
C4 H4 0.9300 . ?
C5 C8 1.421(8) . ?
C6 C7 1.461(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 C14 1.419(8) . ?
C9 C10 1.434(9) . ?
C10 C11 1.361(10) . ?
C11 C12 1.402(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.337(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.407(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.418(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.502(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17C 0.9600 . ?
C17 H17D 0.9600 . ?
C17 H17E 0.9600 . ?
C18 C19 1.439(9) . ?
C18 H18 0.9300 . ?
C19 C26 1.393(9) . ?
C19 C20 1.418(9) . ?
C20 C21 1.350(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.356(10) . ?
C22 H22 0.9300 . ?
C23 C26 1.452(9) . ?
C24 C25 1.484(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 C28 1.543(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C38 1.526(11) . ?
C28 C37 1.529(10) . ?
C29 C36 1.398(8) . ?
C29 C30 1.421(8) . ?
C30 C31 1.341(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.379(9) . ?
C32 H32 0.9300 . ?
C33 C36 1.424(8) . ?
C34 C35 1.502(12) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.482(12) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C46 1.365(9) . ?
C41 C42 1.429(8) . ?
C42 C43 1.416(8) . ?
C43 C44 1.408(9) . ?
C43 C47 1.430(8) . ?
C44 C45 1.344(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.407(12) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.541(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C51 1.531(9) . ?
C49 C52 1.535(10) . ?
C49 C50 1.543(10) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.421(9) . ?
C53 H53 0.9300 . ?
C54 C59 1.420(10) . ?
C54 C55 1.420(8) . ?
C55 C56 1.438(8) . ?
C56 C57 1.365(10) . ?
C57 C58 1.409(13) . ?
C57 H57 0.9300 . ?
C58 C59 1.353(13) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.455(14) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?

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
I1 I2 I3 176.93(2) . . ?
O14 Co1 O3 88.99(17) . . ?
O14 Co1 O11 176.31(17) . . ?
O3 Co1 O11 88.06(16) . . ?
O14 Co1 N123 85.53(17) . . ?
O3 Co1 N123 93.32(18) . . ?
O11 Co1 N123 92.43(18) . . ?
O14 Co1 N7 91.56(19) . . ?
O3 Co1 N7 177.57(19) . . ?
O11 Co1 N7 91.47(18) . . ?
N123 Co1 N7 89.1(2) . . ?
O14 Co1 O12 95.31(16) . . ?
O3 Co1 O12 85.97(18) . . ?
O11 Co1 O12 86.69(17) . . ?
N123 Co1 O12 178.89(18) . . ?
N7 Co1 O12 91.62(19) . . ?
O14 Co1 K1 129.23(12) . . ?
O3 Co1 K1 46.98(12) . . ?
O11 Co1 K1 49.20(12) . . ?
N123 Co1 K1 115.71(13) . . ?
N7 Co1 K1 131.39(14) . . ?
O12 Co1 K1 63.19(12) . . ?
O5 Co2 O9 90.92(18) . . ?
O5 Co2 O4 176.14(18) . . ?
O9 Co2 O4 85.64(17) . . ?
O5 Co2 N178 84.36(17) . . ?
O9 Co2 N178 93.54(18) . . ?
O4 Co2 N178 94.08(18) . . ?
O5 Co2 N3 91.8(2) . . ?
O9 Co2 N3 176.39(19) . . ?
O4 Co2 N3 91.70(19) . . ?
N178 Co2 N3 89.1(2) . . ?
O5 Co2 O6 93.72(18) . . ?
O9 Co2 O6 84.99(18) . . ?
O4 Co2 O6 87.75(18) . . ?
N178 Co2 O6 177.57(19) . . ?
N3 Co2 O6 92.5(2) . . ?
O5 Co2 K1 130.65(12) . . ?
O9 Co2 K1 45.40(12) . . ?
O4 Co2 K1 47.02(12) . . ?
N178 Co2 K1 114.54(13) . . ?
N3 Co2 K1 131.11(15) . . ?
O6 Co2 K1 65.68(14) . . ?
O9 K1 O223 105.72(13) . . ?
O9 K1 O3 170.22(13) . . ?
O223 K1 O3 76.32(13) . . ?
O9 K1 O4 54.49(11) . . ?
O223 K1 O4 54.76(12) . . ?
O3 K1 O4 123.32(12) . . ?
O9 K1 O10 83.81(13) . . ?
O223 K1 O10 80.74(16) . . ?
O3 K1 O10 105.97(13) . . ?
O4 K1 O10 93.62(13) . . ?
O9 K1 O11 134.30(12) . . ?
O223 K1 O11 85.74(13) . . ?
O3 K1 O11 54.96(11) . . ?
O4 K1 O11 134.18(12) . . ?
O10 K1 O11 53.94(11) . . ?
O9 K1 O12 131.93(12) . . ?
O223 K1 O12 121.41(12) . . ?
O3 K1 O12 48.91(10) . . ?
O4 K1 O12 170.45(12) . . ?
O10 K1 O12 94.24(12) . . ?
O11 K1 O12 48.95(10) . . ?
O9 K1 O8 49.07(11) . . ?
O223 K1 O8 146.39(14) . . ?
O3 K1 O8 132.75(12) . . ?
O4 K1 O8 103.40(11) . . ?
O10 K1 O8 75.22(14) . . ?
O11 K1 O8 98.35(12) . . ?
O12 K1 O8 83.88(10) . . ?
O9 K1 C42 114.24(13) . . ?
O223 K1 C42 99.57(14) . . ?
O3 K1 C42 74.37(12) . . ?
O4 K1 C42 134.74(13) . . ?
O10 K1 C42 42.14(13) . . ?
O11 K1 C42 21.31(12) . . ?
O12 K1 C42 52.34(12) . . ?
O8 K1 C42 77.85(13) . . ?
O9 K1 C26 73.92(13) . . ?
O223 K1 C26 42.33(14) . . ?
O3 K1 C26 102.93(13) . . ?
O4 K1 C26 20.67(12) . . ?
O10 K1 C26 104.29(14) . . ?
O11 K1 C26 128.02(14) . . ?
O12 K1 C26 150.32(12) . . ?
O8 K1 C26 122.93(13) . . ?
C42 K1 C26 138.74(14) . . ?
O9 K1 C41 92.44(13) . . ?
O223 K1 C41 97.88(16) . . ?
O3 K1 C41 96.77(13) . . ?
O4 K1 C41 115.00(14) . . ?
O10 K1 C41 22.08(14) . . ?
O11 K1 C41 41.86(12) . . ?
O12 K1 C41 73.43(12) . . ?
O8 K1 C41 66.39(14) . . ?
C42 K1 C41 23.67(13) . . ?
C26 K1 C41 126.31(15) . . ?
O9 K1 C23 96.23(13) . . ?
O223 K1 C23 21.42(15) . . ?
O3 K1 C23 82.36(13) . . ?
O4 K1 C23 41.76(13) . . ?
O10 K1 C23 98.71(16) . . ?
O11 K1 C23 105.73(14) . . ?
O12 K1 C23 131.24(12) . . ?
O8 K1 C23 144.87(13) . . ?
C42 K1 C23 120.92(16) . . ?
C26 K1 C23 23.92(14) . . ?
C41 K1 C23 117.97(16) . . ?
C666 N123 C51 119.0(5) . . ?
C666 N123 Co1 123.0(4) . . ?
C51 N123 Co1 117.5(4) . . ?
C5 O2 C6 117.6(6) . . ?
C8 O3 Co1 123.6(3) . . ?
C8 O3 K1 126.6(3) . . ?
Co1 O3 K1 103.61(16) . . ?
C26 O4 Co2 125.4(4) . . ?
C26 O4 K1 109.4(3) . . ?
Co2 O4 K1 103.70(16) . . ?
C9 O5 Co2 125.2(4) . . ?
C15 O6 Co2 121.8(4) . . ?
C123 N178 C178 119.8(5) . . ?
C123 N178 Co2 122.2(4) . . ?
C178 N178 Co2 117.6(4) . . ?
C33 O8 C34 117.0(5) . . ?
C33 O8 K1 107.3(3) . . ?
C34 O8 K1 127.3(4) . . ?
C36 O9 Co2 122.6(3) . . ?
C36 O9 K1 125.5(3) . . ?
Co2 O9 K1 105.71(16) . . ?
C41 O10 C39 116.6(5) . . ?
C41 O10 K1 105.8(3) . . ?
C39 O10 K1 124.6(4) . . ?
C42 O11 Co1 123.7(4) . . ?
C42 O11 K1 105.0(3) . . ?
Co1 O11 K1 101.00(15) . . ?
C53 O12 Co1 123.9(4) . . ?
C53 O12 K1 123.9(4) . . ?
Co1 O12 K1 86.07(14) . . ?
C56 O13 C60 118.2(6) . . ?
C55 O14 Co1 125.4(4) . . ?
N123 C666 C1 126.9(5) . . ?
N123 C666 H666 116.6 . . ?
C1 C666 H666 116.6 . . ?
C10 O123 C16 117.4(6) . . ?
C18 N3 C27 118.7(5) . . ?
C18 N3 Co2 124.7(4) . . ?
C27 N3 Co2 115.3(4) . . ?
C23 O223 C24 121.1(6) . . ?
C23 O223 K1 109.8(4) . . ?
C24 O223 K1 124.2(5) . . ?
N178 C178 C28 113.7(5) . . ?
N178 C178 H17A 108.8 . . ?
C28 C178 H17A 108.8 . . ?
N178 C178 H17B 108.8 . . ?
C28 C178 H17B 108.8 . . ?
H17A C178 H17B 107.7 . . ?
N178 C123 C29 126.2(5) . . ?
N178 C123 H123 116.9 . . ?
C29 C123 H123 116.9 . . ?
C47 N7 C48 118.2(5) . . ?
C47 N7 Co1 124.3(4) . . ?
C48 N7 Co1 116.8(4) . . ?
C8 C1 C2 120.5(6) . . ?
C8 C1 C666 121.2(5) . . ?
C2 C1 C666 118.1(6) . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 121.8(6) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
O2 C5 C4 125.1(6) . . ?
O2 C5 C8 115.2(5) . . ?
C4 C5 C8 119.7(6) . . ?
O2 C6 C7 109.2(7) . . ?
O2 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
O2 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C1 123.7(5) . . ?
O3 C8 C5 118.7(5) . . ?
C1 C8 C5 117.4(5) . . ?
O5 C9 C14 124.5(6) . . ?
O5 C9 C10 118.2(5) . . ?
C14 C9 C10 117.2(5) . . ?
C11 C10 O123 126.1(7) . . ?
C11 C10 C9 120.8(6) . . ?
O123 C10 C9 113.1(5) . . ?
C10 C11 C12 120.3(8) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.7(7) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 121.3(7) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 119.3(6) . . ?
C13 C14 C9 119.6(7) . . ?
C15 C14 C9 120.8(6) . . ?
O6 C15 C14 128.6(6) . . ?
O6 C15 H15 115.7 . . ?
C14 C15 H15 115.7 . . ?
O123 C16 C17 106.7(7) . . ?
O123 C16 H16A 110.4 . . ?
C17 C16 H16A 110.4 . . ?
O123 C16 H16B 110.4 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C16 C17 H17C 109.5 . . ?
C16 C17 H17D 109.5 . . ?
H17C C17 H17D 109.5 . . ?
C16 C17 H17E 109.5 . . ?
H17C C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
N3 C18 C19 126.6(5) . . ?
N3 C18 H18 116.7 . . ?
C19 C18 H18 116.7 . . ?
C26 C19 C20 119.6(6) . . ?
C26 C19 C18 119.6(6) . . ?
C20 C19 C18 119.7(6) . . ?
C21 C20 C19 121.0(7) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.5(7) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 121.1(7) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 O223 125.8(6) . . ?
C22 C23 C26 120.3(7) . . ?
O223 C23 C26 113.9(5) . . ?
C22 C23 K1 144.7(5) . . ?
O223 C23 K1 48.8(3) . . ?
C26 C23 K1 77.0(3) . . ?
O223 C24 C25 113.1(7) . . ?
O223 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
O223 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 C19 125.7(6) . . ?
O4 C26 C23 116.8(5) . . ?
C19 C26 C23 117.5(6) . . ?
O4 C26 K1 50.0(3) . . ?
C19 C26 K1 145.7(4) . . ?
C23 C26 K1 79.0(3) . . ?
N3 C27 C28 109.9(5) . . ?
N3 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
N3 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C38 C28 C37 111.3(7) . . ?
C38 C28 C27 109.1(6) . . ?
C37 C28 C27 110.4(6) . . ?
C38 C28 C178 108.8(6) . . ?
C37 C28 C178 105.9(6) . . ?
C27 C28 C178 111.3(5) . . ?
C36 C29 C30 119.6(5) . . ?
C36 C29 C123 121.9(5) . . ?
C30 C29 C123 118.3(5) . . ?
C31 C30 C29 120.8(6) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 120.4(6) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 121.0(6) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
O8 C33 C32 125.2(6) . . ?
O8 C33 C36 115.2(5) . . ?
C32 C33 C36 119.6(6) . . ?
O8 C34 C35 107.2(7) . . ?
O8 C34 H34A 110.3 . . ?
C35 C34 H34A 110.3 . . ?
O8 C34 H34B 110.3 . . ?
C35 C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O9 C36 C29 124.0(5) . . ?
O9 C36 C33 117.5(5) . . ?
C29 C36 C33 118.5(5) . . ?
C28 C37 H37A 109.5 . . ?
C28 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C28 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C38 H38A 109.5 . . ?
C28 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C28 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O10 C39 C40 107.8(6) . . ?
O10 C39 H39A 110.2 . . ?
C40 C39 H39A 110.2 . . ?
O10 C39 H39B 110.2 . . ?
C40 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 O10 124.5(6) . . ?
C46 C41 C42 121.7(6) . . ?
O10 C41 C42 113.7(5) . . ?
C46 C41 K1 141.6(5) . . ?
O10 C41 K1 52.1(3) . . ?
C42 C41 K1 76.6(3) . . ?
O11 C42 C43 125.1(5) . . ?
O11 C42 C41 118.9(5) . . ?
C43 C42 C41 115.9(5) . . ?
O11 C42 K1 53.7(3) . . ?
C43 C42 K1 143.5(4) . . ?
C41 C42 K1 79.7(3) . . ?
C44 C43 C42 120.5(6) . . ?
C44 C43 C47 118.9(6) . . ?
C42 C43 C47 119.8(5) . . ?
C45 C44 C43 122.2(7) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C45 C46 118.6(6) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C41 C46 C45 121.1(6) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
N7 C47 C43 125.9(5) . . ?
N7 C47 H47 117.1 . . ?
C43 C47 H47 117.1 . . ?
N7 C48 C49 109.7(5) . . ?
N7 C48 H48A 109.7 . . ?
C49 C48 H48A 109.7 . . ?
N7 C48 H48B 109.7 . . ?
C49 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C51 C49 C52 110.4(6) . . ?
C51 C49 C48 112.4(5) . . ?
C52 C49 C48 107.6(6) . . ?
C51 C49 C50 105.5(6) . . ?
C52 C49 C50 111.1(7) . . ?
C48 C49 C50 109.9(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N123 C51 C49 113.2(5) . . ?
N123 C51 H51A 108.9 . . ?
C49 C51 H51A 108.9 . . ?
N123 C51 H51B 108.9 . . ?
C49 C51 H51B 108.9 . . ?
H51A C51 H51B 107.8 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O12 C53 C54 128.2(5) . . ?
O12 C53 H53 115.9 . . ?
C54 C53 H53 115.9 . . ?
C53 C54 C59 118.0(6) . . ?
C53 C54 C55 121.4(5) . . ?
C59 C54 C55 120.5(6) . . ?
O14 C55 C54 125.5(5) . . ?
O14 C55 C56 117.6(5) . . ?
C54 C55 C56 116.9(5) . . ?
O13 C56 C57 125.6(6) . . ?
O13 C56 C55 113.6(5) . . ?
C57 C56 C55 120.7(7) . . ?
C56 C57 C58 121.2(7) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C59 C58 C57 119.9(7) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C54 120.6(8) . . ?
C58 C59 H59 119.7 . . ?
C54 C59 H59 119.7 . . ?
O13 C60 C61 107.6(8) . . ?
O13 C60 H60A 110.2 . . ?
C61 C60 H60A 110.2 . . ?
O13 C60 H60B 110.2 . . ?
C61 C60 H60B 110.2 . . ?
H60A C60 H60B 108.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O14 Co1 N123 C666 -64.8(4) . . . . ?
O3 Co1 N123 C666 24.0(4) . . . . ?
O11 Co1 N123 C666 112.2(4) . . . . ?
N7 Co1 N123 C666 -156.4(5) . . . . ?
K1 Co1 N123 C666 67.0(5) . . . . ?
O14 Co1 N123 C51 107.5(4) . . . . ?
O3 Co1 N123 C51 -163.8(4) . . . . ?
O11 Co1 N123 C51 -75.6(4) . . . . ?
N7 Co1 N123 C51 15.9(4) . . . . ?
K1 Co1 N123 C51 -120.7(4) . . . . ?
O14 Co1 O3 C8 54.4(4) . . . . ?
O11 Co1 O3 C8 -123.4(4) . . . . ?
N123 Co1 O3 C8 -31.0(4) . . . . ?
O12 Co1 O3 C8 149.8(4) . . . . ?
K1 Co1 O3 C8 -153.7(5) . . . . ?
O14 Co1 O3 K1 -151.83(17) . . . . ?
O11 Co1 O3 K1 30.38(17) . . . . ?
N123 Co1 O3 K1 122.70(18) . . . . ?
O12 Co1 O3 K1 -56.44(17) . . . . ?
O9 Co2 O4 C26 -153.3(4) . . . . ?
N178 Co2 O4 C26 113.5(4) . . . . ?
N3 Co2 O4 C26 24.3(5) . . . . ?
O6 Co2 O4 C26 -68.1(4) . . . . ?
K1 Co2 O4 C26 -126.3(5) . . . . ?
O9 Co2 O4 K1 -26.93(16) . . . . ?
N178 Co2 O4 K1 -120.18(18) . . . . ?
N3 Co2 O4 K1 150.64(18) . . . . ?
O6 Co2 O4 K1 58.22(18) . . . . ?
O9 Co2 O5 C9 62.9(5) . . . . ?
N178 Co2 O5 C9 156.3(5) . . . . ?
N3 Co2 O5 C9 -114.8(5) . . . . ?
O6 Co2 O5 C9 -22.2(5) . . . . ?
K1 Co2 O5 C9 38.6(5) . . . . ?
O5 Co2 N178 C123 -63.9(4) . . . . ?
O9 Co2 N178 C123 26.6(4) . . . . ?
O4 Co2 N178 C123 112.5(4) . . . . ?
N3 Co2 N178 C123 -155.9(4) . . . . ?
K1 Co2 N178 C123 68.5(4) . . . . ?
O5 Co2 N178 C178 108.4(4) . . . . ?
O9 Co2 N178 C178 -161.0(4) . . . . ?
O4 Co2 N178 C178 -75.1(4) . . . . ?
N3 Co2 N178 C178 16.5(4) . . . . ?
K1 Co2 N178 C178 -119.2(3) . . . . ?
O5 Co2 O9 C36 52.2(4) . . . . ?
O4 Co2 O9 C36 -126.0(4) . . . . ?
N178 Co2 O9 C36 -32.2(4) . . . . ?
O6 Co2 O9 C36 145.9(4) . . . . ?
K1 Co2 O9 C36 -153.7(5) . . . . ?
O5 Co2 O9 K1 -154.04(17) . . . . ?
O4 Co2 O9 K1 27.73(17) . . . . ?
N178 Co2 O9 K1 121.56(18) . . . . ?
O6 Co2 O9 K1 -60.39(18) . . . . ?
O3 Co1 O11 C42 -145.8(4) . . . . ?
N123 Co1 O11 C42 121.0(4) . . . . ?
N7 Co1 O11 C42 31.9(4) . . . . ?
O12 Co1 O11 C42 -59.7(4) . . . . ?
K1 Co1 O11 C42 -116.5(5) . . . . ?
O3 Co1 O11 K1 -29.24(16) . . . . ?
N123 Co1 O11 K1 -122.48(17) . . . . ?
N7 Co1 O11 K1 148.37(18) . . . . ?
O12 Co1 O11 K1 56.84(16) . . . . ?
O3 Co1 O14 C55 87.7(4) . . . . ?
N123 Co1 O14 C55 -178.9(5) . . . . ?
N7 Co1 O14 C55 -89.9(5) . . . . ?
O12 Co1 O14 C55 1.9(5) . . . . ?
K1 Co1 O14 C55 61.3(5) . . . . ?
C51 N123 C666 C1 179.4(5) . . . . ?
Co1 N123 C666 C1 -8.5(8) . . . . ?
C123 N178 C178 C28 105.9(6) . . . . ?
Co2 N178 C178 C28 -66.6(6) . . . . ?
C178 N178 C123 C29 178.1(5) . . . . ?
Co2 N178 C123 C29 -9.7(8) . . . . ?
N123 C666 C1 C8 -10.0(9) . . . . ?
N123 C666 C1 C2 174.3(6) . . . . ?
C8 C1 C2 C3 -0.1(9) . . . . ?
C666 C1 C2 C3 175.6(6) . . . . ?
C1 C2 C3 C4 -0.5(11) . . . . ?
C2 C3 C4 C5 -0.4(11) . . . . ?
C6 O2 C5 C4 1.2(10) . . . . ?
C6 O2 C5 C8 -179.9(6) . . . . ?
C3 C4 C5 O2 -179.2(7) . . . . ?
C3 C4 C5 C8 2.0(10) . . . . ?
C5 O2 C6 C7 -176.1(7) . . . . ?
Co1 O3 C8 C1 22.5(7) . . . . ?
K1 O3 C8 C1 -125.2(5) . . . . ?
Co1 O3 C8 C5 -161.2(4) . . . . ?
K1 O3 C8 C5 51.2(7) . . . . ?
C2 C1 C8 O3 177.9(5) . . . . ?
C666 C1 C8 O3 2.4(8) . . . . ?
C2 C1 C8 C5 1.6(8) . . . . ?
C666 C1 C8 C5 -174.0(5) . . . . ?
O2 C5 C8 O3 2.0(8) . . . . ?
C4 C5 C8 O3 -179.0(6) . . . . ?
O2 C5 C8 C1 178.6(5) . . . . ?
C4 C5 C8 C1 -2.5(9) . . . . ?
Co2 O5 C9 C14 11.1(8) . . . . ?
Co2 O5 C9 C10 -172.5(4) . . . . ?
C16 O123 C10 C11 5.7(12) . . . . ?
C16 O123 C10 C9 -173.9(7) . . . . ?
O5 C9 C10 C11 178.7(7) . . . . ?
C14 C9 C10 C11 -4.7(10) . . . . ?
O5 C9 C10 O123 -1.7(9) . . . . ?
C14 C9 C10 O123 174.9(6) . . . . ?
O123 C10 C11 C12 -177.2(9) . . . . ?
C9 C10 C11 C12 2.3(13) . . . . ?
C10 C11 C12 C13 0.4(17) . . . . ?
C11 C12 C13 C14 -0.5(17) . . . . ?
C12 C13 C14 C15 171.7(10) . . . . ?
C12 C13 C14 C9 -2.0(15) . . . . ?
O5 C9 C14 C13 -179.1(7) . . . . ?
C10 C9 C14 C13 4.5(10) . . . . ?
O5 C9 C14 C15 7.3(10) . . . . ?
C10 C9 C14 C15 -169.1(6) . . . . ?
Co2 O6 C15 C14 -12.5(10) . . . . ?
C13 C14 C15 O6 -179.8(8) . . . . ?
C9 C14 C15 O6 -6.2(12) . . . . ?
C10 O123 C16 C17 176.0(9) . . . . ?
C27 N3 C18 C19 -158.5(6) . . . . ?
Co2 N3 C18 C19 8.3(9) . . . . ?
N3 C18 C19 C26 12.2(10) . . . . ?
N3 C18 C19 C20 -179.8(6) . . . . ?
C26 C19 C20 C21 -1.6(11) . . . . ?
C18 C19 C20 C21 -169.5(7) . . . . ?
C19 C20 C21 C22 1.4(12) . . . . ?
C20 C21 C22 C23 0.2(12) . . . . ?
C21 C22 C23 O223 179.1(7) . . . . ?
C21 C22 C23 C26 -1.6(11) . . . . ?
C21 C22 C23 K1 -113.6(9) . . . . ?
C24 O223 C23 C22 -21.1(10) . . . . ?
K1 O223 C23 C22 134.9(6) . . . . ?
C24 O223 C23 C26 159.5(6) . . . . ?
K1 O223 C23 C26 -44.5(6) . . . . ?
C24 O223 C23 K1 -156.0(7) . . . . ?
C23 O223 C24 C25 -67.1(10) . . . . ?
K1 O223 C24 C25 140.4(7) . . . . ?
Co2 O4 C26 C19 -12.6(8) . . . . ?
K1 O4 C26 C19 -136.5(5) . . . . ?
Co2 O4 C26 C23 169.3(4) . . . . ?
K1 O4 C26 C23 45.3(6) . . . . ?
Co2 O4 C26 K1 123.9(5) . . . . ?
C20 C19 C26 O4 -177.9(6) . . . . ?
C18 C19 C26 O4 -10.0(9) . . . . ?
C20 C19 C26 C23 0.2(9) . . . . ?
C18 C19 C26 C23 168.2(5) . . . . ?
C20 C19 C26 K1 112.7(8) . . . . ?
C18 C19 C26 K1 -79.3(8) . . . . ?
C22 C23 C26 O4 179.7(6) . . . . ?
O223 C23 C26 O4 -0.9(8) . . . . ?
K1 C23 C26 O4 -33.7(4) . . . . ?
C22 C23 C26 C19 1.3(9) . . . . ?
O223 C23 C26 C19 -179.3(5) . . . . ?
K1 C23 C26 C19 148.0(5) . . . . ?
C22 C23 C26 K1 -146.7(6) . . . . ?
O223 C23 C26 K1 32.7(4) . . . . ?
C18 N3 C27 C28 93.3(7) . . . . ?
Co2 N3 C27 C28 -74.7(6) . . . . ?
N3 C27 C28 C38 141.1(6) . . . . ?
N3 C27 C28 C37 -96.4(7) . . . . ?
N3 C27 C28 C178 21.0(8) . . . . ?
N178 C178 C28 C38 -72.7(7) . . . . ?
N178 C178 C28 C37 167.5(6) . . . . ?
N178 C178 C28 C27 47.5(7) . . . . ?
N178 C123 C29 C36 -12.4(9) . . . . ?
N178 C123 C29 C30 173.5(5) . . . . ?
C36 C29 C30 C31 -0.7(10) . . . . ?
C123 C29 C30 C31 173.6(6) . . . . ?
C29 C30 C31 C32 -1.3(11) . . . . ?
C30 C31 C32 C33 1.6(12) . . . . ?
C34 O8 C33 C32 -2.9(10) . . . . ?
K1 O8 C33 C32 147.7(6) . . . . ?
C34 O8 C33 C36 178.5(6) . . . . ?
K1 O8 C33 C36 -30.9(6) . . . . ?
C31 C32 C33 O8 -178.4(7) . . . . ?
C31 C32 C33 C36 0.1(10) . . . . ?
C33 O8 C34 C35 -173.3(8) . . . . ?
K1 O8 C34 C35 42.7(10) . . . . ?
Co2 O9 C36 C29 20.7(7) . . . . ?
K1 O9 C36 C29 -127.8(5) . . . . ?
Co2 O9 C36 C33 -161.3(4) . . . . ?
K1 O9 C36 C33 50.3(6) . . . . ?
C30 C29 C36 O9 -179.6(5) . . . . ?
C123 C29 C36 O9 6.4(8) . . . . ?
C30 C29 C36 C33 2.4(8) . . . . ?
C123 C29 C36 C33 -171.7(5) . . . . ?
O8 C33 C36 O9 -1.5(8) . . . . ?
C32 C33 C36 O9 179.8(6) . . . . ?
O8 C33 C36 C29 176.6(5) . . . . ?
C32 C33 C36 C29 -2.1(9) . . . . ?
C41 O10 C39 C40 -171.3(6) . . . . ?
K1 O10 C39 C40 52.9(7) . . . . ?
C39 O10 C41 C46 -11.3(9) . . . . ?
K1 O10 C41 C46 132.1(6) . . . . ?
C39 O10 C41 C42 168.1(5) . . . . ?
K1 O10 C41 C42 -48.5(5) . . . . ?
C39 O10 C41 K1 -143.4(6) . . . . ?
Co1 O11 C42 C43 -20.0(7) . . . . ?
K1 O11 C42 C43 -134.6(5) . . . . ?
Co1 O11 C42 C41 163.3(4) . . . . ?
K1 O11 C42 C41 48.8(5) . . . . ?
Co1 O11 C42 K1 114.6(4) . . . . ?
C46 C41 C42 O11 178.8(6) . . . . ?
O10 C41 C42 O11 -0.6(8) . . . . ?
K1 C41 C42 O11 -38.0(4) . . . . ?
C46 C41 C42 C43 1.9(9) . . . . ?
O10 C41 C42 C43 -177.5(5) . . . . ?
K1 C41 C42 C43 145.0(5) . . . . ?
C46 C41 C42 K1 -143.2(6) . . . . ?
O10 C41 C42 K1 37.4(4) . . . . ?
O11 C42 C43 C44 -177.5(6) . . . . ?
C41 C42 C43 C44 -0.8(8) . . . . ?
K1 C42 C43 C44 108.0(7) . . . . ?
O11 C42 C43 C47 -7.9(9) . . . . ?
C41 C42 C43 C47 168.9(5) . . . . ?
K1 C42 C43 C47 -82.4(8) . . . . ?
C42 C43 C44 C45 -0.9(10) . . . . ?
C47 C43 C44 C45 -170.7(7) . . . . ?
C43 C44 C45 C46 1.5(11) . . . . ?
O10 C41 C46 C45 178.0(7) . . . . ?
C42 C41 C46 C45 -1.3(11) . . . . ?
K1 C41 C46 C45 -111.4(8) . . . . ?
C44 C45 C46 C41 -0.4(11) . . . . ?
C48 N7 C47 C43 -160.6(6) . . . . ?
Co1 N7 C47 C43 9.4(9) . . . . ?
C44 C43 C47 N7 -176.6(6) . . . . ?
C42 C43 C47 N7 13.6(9) . . . . ?
C47 N7 C48 C49 99.4(6) . . . . ?
Co1 N7 C48 C49 -71.4(6) . . . . ?
N7 C48 C49 C51 16.2(8) . . . . ?
N7 C48 C49 C52 138.0(6) . . . . ?
N7 C48 C49 C50 -100.9(7) . . . . ?
C666 N123 C51 C49 105.7(6) . . . . ?
Co1 N123 C51 C49 -66.9(6) . . . . ?
C52 C49 C51 N123 -69.4(7) . . . . ?
C48 C49 C51 N123 50.8(7) . . . . ?
C50 C49 C51 N123 170.5(6) . . . . ?
Co1 O12 C53 C54 -4.4(10) . . . . ?
K1 O12 C53 C54 -115.0(7) . . . . ?
O12 C53 C54 C59 -176.3(8) . . . . ?
O12 C53 C54 C55 1.0(11) . . . . ?
Co1 O14 C55 C54 -5.4(8) . . . . ?
Co1 O14 C55 C56 174.5(4) . . . . ?
C53 C54 C55 O14 4.4(10) . . . . ?
C59 C54 C55 O14 -178.4(7) . . . . ?
C53 C54 C55 C56 -175.4(6) . . . . ?
C59 C54 C55 C56 1.8(10) . . . . ?
C60 O13 C56 C57 3.6(12) . . . . ?
C60 O13 C56 C55 -176.0(7) . . . . ?
O14 C55 C56 O13 -2.0(8) . . . . ?
C54 C55 C56 O13 177.9(6) . . . . ?
O14 C55 C56 C57 178.4(7) . . . . ?
C54 C55 C56 C57 -1.7(10) . . . . ?
O13 C56 C57 C58 -179.7(9) . . . . ?
C55 C56 C57 C58 -0.1(14) . . . . ?
C56 C57 C58 C59 2.1(17) . . . . ?
C57 C58 C59 C54 -2.0(17) . . . . ?
C53 C54 C59 C58 177.4(9) . . . . ?
C55 C54 C59 C58 0.1(15) . . . . ?
C56 O13 C60 C61 173.4(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7B O6 0.96 2.38 3.335(11) 170.8 . yes
C27 H27B O5 0.97 2.23 2.813(8) 117.7 . yes
C40 H40B O4 0.96 2.53 3.463(9) 164.7 . yes
C40 H40A I2 0.96 3.24 4.160(7) 161.2 1_545 yes
C48 H48B O14 0.97 2.30 2.848(8) 115.0 . yes

_refine_diff_density_max         1.569
_refine_diff_density_min         -2.326
_refine_diff_density_rms         0.298

