# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1854524'

_audit_update_record             
;
2018-07-09 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C27 H15 Cd1.13 Co0.38 O6, 2(C5 H11 N O) [+ solvent]'
_chemical_formula_sum            'C37 H37 Cd1.12 Co0.38 N2 O8'
_chemical_formula_weight         786.23

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'
Cd Cd -0.8075 1.2024 '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'
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'
H H 0.0000 0.0000 '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                   10.4753(7)
_cell_length_b                   14.5642(5)
_cell_length_c                   14.8464(5)
_cell_angle_alpha                68.842(3)
_cell_angle_beta                 81.757(4)
_cell_angle_gamma                87.126(4)
_cell_volume                     2090.52(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    5224
_cell_measurement_theta_min      3.1880
_cell_measurement_theta_max      25.6900

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             802
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.773
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25516
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.807
_diffrn_reflns_theta_max         30.904
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11603
_reflns_number_gt                6225
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_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)+(0.0761P)²+0.1701P] 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         11603
_refine_ls_number_parameters     561
_refine_ls_number_restraints     446
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1813
_refine_ls_wR_factor_gt          0.1449
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cd1 Cd 0.58337(4) 0.10941(2) 1.18556(2) 0.05465(15) Uani 0.75 1 d . . P . .
Co1 Co 0.58337(4) 0.10941(2) 1.18556(2) 0.05465(15) Uani 0.25 1 d . . P . .
Cd2 Cd 0.500000 0.000000 1.000000 0.04848(16) Uani 0.75 2 d S . P . .
Co2 Co 0.500000 0.000000 1.000000 0.04848(16) Uani 0.25 2 d S . P . .
O1 O 0.7370(3) 0.1828(3) 1.0563(2) 0.0675(9) Uani 1 1 d . . . . .
O2 O 0.5593(3) 0.1368(2) 1.0211(2) 0.0528(7) Uani 1 1 d . . . . .
O3 O 0.6111(4) 0.9539(2) 0.2419(3) 0.0850(12) Uani 1 1 d . . . . .
O4 O 0.6122(3) 0.9080(2) 0.1134(2) 0.0639(9) Uani 1 1 d . . . . .
O5 O 1.4635(5) 0.2488(3) 0.1870(3) 0.0929(13) Uani 1 1 d . . . . .
O6 O 1.4026(5) 0.1060(3) 0.2938(3) 0.0981(14) Uani 1 1 d . . . . .
C1 C 0.6688(5) 0.1804(3) 0.9952(3) 0.0487(10) Uani 1 1 d . . . . .
C2 C 0.7132(5) 0.2328(3) 0.8884(3) 0.0482(10) Uani 1 1 d . . . . .
C3 C 0.6219(5) 0.2633(3) 0.8223(3) 0.0529(11) Uani 1 1 d . . . . .
H3 H 0.533807 0.249917 0.844712 0.064 Uiso 1 1 calc R U . . .
C4 C 0.6620(5) 0.3126(3) 0.7253(3) 0.0539(11) Uani 1 1 d . . . . .
H4 H 0.600185 0.334510 0.682078 0.065 Uiso 1 1 calc R U . . .
C5 C 0.7919(4) 0.3309(3) 0.6893(3) 0.0433(9) Uani 1 1 d . . . . .
C6 C 0.8800(5) 0.3007(3) 0.7553(3) 0.0567(11) Uani 1 1 d . . . . .
H6 H 0.968328 0.312470 0.732427 0.068 Uiso 1 1 calc R U . . .
C7 C 0.8416(5) 0.2537(3) 0.8540(3) 0.0542(11) Uani 1 1 d . . . . .
H7 H 0.903202 0.236008 0.897545 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6306(5) 0.8927(3) 0.1988(3) 0.0553(11) Uani 1 1 d . . . . .
C9 C 0.6779(4) 0.7938(3) 0.2578(3) 0.0455(10) Uani 1 1 d . . . . .
C10 C 0.7124(4) 0.7228(3) 0.2161(3) 0.0495(10) Uani 1 1 d . . . . .
H10 H 0.705663 0.737335 0.149939 0.059 Uiso 1 1 calc R U . . .
C11 C 0.7567(4) 0.6312(3) 0.2710(3) 0.0499(10) Uani 1 1 d . . . . .
H11 H 0.780850 0.584703 0.241261 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7658(4) 0.6069(3) 0.3700(3) 0.0435(9) Uani 1 1 d . . . . .
C13 C 0.7300(5) 0.6772(3) 0.4115(3) 0.0514(11) Uani 1 1 d . . . . .
H13 H 0.734159 0.662235 0.478137 0.062 Uiso 1 1 calc R U . . .
C14 C 0.6877(5) 0.7699(3) 0.3555(3) 0.0541(11) Uani 1 1 d . . . . .
H14 H 0.665561 0.817018 0.384761 0.065 Uiso 1 1 calc R U . . .
C15 C 1.3906(6) 0.1976(4) 0.2585(4) 0.0674(14) Uani 1 1 d . . . . .
C16 C 1.2853(5) 0.2453(3) 0.3046(3) 0.0591(12) Uani 1 1 d . . . . .
C17 C 1.2026(6) 0.1894(3) 0.3851(4) 0.0701(15) Uani 1 1 d . . . . .
H17 H 1.214703 0.120917 0.411727 0.084 Uiso 1 1 calc R U . . .
C18 C 1.1013(5) 0.2329(3) 0.4274(4) 0.0653(14) Uani 1 1 d . . . . .
H18 H 1.043638 0.193053 0.479927 0.078 Uiso 1 1 calc R U . . .
C19 C 1.0849(5) 0.3350(3) 0.3924(3) 0.0476(10) Uani 1 1 d . . . . .
C20 C 1.1722(5) 0.3907(3) 0.3128(3) 0.0581(12) Uani 1 1 d . . . . .
H20 H 1.163717 0.459584 0.287578 0.070 Uiso 1 1 calc R U . . .
C21 C 1.2698(5) 0.3466(3) 0.2712(3) 0.0629(13) Uani 1 1 d . . . . .
H21 H 1.327732 0.386055 0.218586 0.075 Uiso 1 1 calc R U . . .
C22 C 0.8359(4) 0.3791(3) 0.5835(3) 0.0438(9) Uani 1 1 d . . . . .
C23 C 0.7771(4) 0.4647(3) 0.5266(3) 0.0452(10) Uani 1 1 d . . . . .
H23 H 0.706602 0.491452 0.555623 0.054 Uiso 1 1 calc R U . . .
C24 C 0.8211(4) 0.5114(3) 0.4275(3) 0.0433(9) Uani 1 1 d . . . . .
C25 C 0.9212(4) 0.4677(3) 0.3849(3) 0.0449(10) Uani 1 1 d . . . . .
H25 H 0.950152 0.497198 0.317869 0.054 Uiso 1 1 calc R U . . .
C26 C 0.9793(4) 0.3816(3) 0.4392(3) 0.0424(9) Uani 1 1 d . . . . .
C27 C 0.9385(4) 0.3396(3) 0.5391(3) 0.0471(10) Uani 1 1 d . . . . .
H27 H 0.981144 0.283639 0.576968 0.056 Uiso 1 1 calc R U . . .
O7 O 0.708(2) 0.1417(9) 1.2890(12) 0.092(3) Uani 0.659(9) 1 d D U P A 1
N1 N 0.6729(10) 0.1626(8) 1.4330(7) 0.088(3) Uani 0.659(9) 1 d D U P A 1
C28 C 0.7251(15) 0.1089(10) 1.6025(9) 0.148(6) Uani 0.659(9) 1 d D U P A 1
H28A H 0.687688 0.080787 1.670331 0.222 Uiso 0.659(9) 1 calc R U P A 1
H28B H 0.792433 0.065785 1.588617 0.222 Uiso 0.659(9) 1 calc R U P A 1
H28C H 0.761578 0.172940 1.589872 0.222 Uiso 0.659(9) 1 calc R U P A 1
C29 C 0.6222(12) 0.1199(12) 1.5384(8) 0.106(4) Uani 0.659(9) 1 d D U P A 1
H29A H 0.584413 0.055152 1.552405 0.127 Uiso 0.659(9) 1 calc R U P A 1
H29B H 0.553554 0.162322 1.553660 0.127 Uiso 0.659(9) 1 calc R U P A 1
C30 C 0.5955(18) 0.3310(12) 1.381(2) 0.158(7) Uani 0.659(9) 1 d D U P A 1
H30A H 0.623371 0.399240 1.352507 0.237 Uiso 0.659(9) 1 calc R U P A 1
H30B H 0.541126 0.317450 1.339776 0.237 Uiso 0.659(9) 1 calc R U P A 1
H30C H 0.547226 0.319156 1.445152 0.237 Uiso 0.659(9) 1 calc R U P A 1
C31 C 0.7119(13) 0.2646(9) 1.3905(9) 0.102(4) Uani 0.659(9) 1 d D U P A 1
H31A H 0.761471 0.277248 1.326021 0.122 Uiso 0.659(9) 1 calc R U P A 1
H31B H 0.767582 0.278956 1.431575 0.122 Uiso 0.659(9) 1 calc R U P A 1
C32 C 0.6711(11) 0.1090(7) 1.3765(8) 0.091(3) Uani 0.659(9) 1 d D U P A 1
H32 H 0.640102 0.043955 1.405059 0.109 Uiso 0.659(9) 1 calc R U P A 1
O7A O 0.694(6) 0.1108(18) 1.296(2) 0.103(7) Uani 0.341(9) 1 d D U P A 2
N1A N 0.6713(14) 0.2252(12) 1.3757(10) 0.062(4) Uani 0.341(9) 1 d D U P A 2
C28A C 0.698(4) 0.122(3) 1.538(3) 0.205(17) Uani 0.341(9) 1 d D U P A 2
H28D H 0.658033 0.068044 1.594196 0.308 Uiso 0.341(9) 1 calc R U P A 2
H28E H 0.782071 0.101274 1.515419 0.308 Uiso 0.341(9) 1 calc R U P A 2
H28F H 0.706588 0.178520 1.555686 0.308 Uiso 0.341(9) 1 calc R U P A 2
C29A C 0.615(3) 0.1474(19) 1.4581(19) 0.118(7) Uani 0.341(9) 1 d D U P A 2
H29C H 0.604461 0.089769 1.440434 0.141 Uiso 0.341(9) 1 calc R U P A 2
H29D H 0.528817 0.167181 1.480787 0.141 Uiso 0.341(9) 1 calc R U P A 2
C30A C 0.558(3) 0.378(2) 1.384(4) 0.157(12) Uani 0.341(9) 1 d D U P A 2
H30D H 0.577646 0.443551 1.381336 0.235 Uiso 0.341(9) 1 calc R U P A 2
H30E H 0.509564 0.383040 1.331753 0.235 Uiso 0.341(9) 1 calc R U P A 2
H30F H 0.508086 0.342481 1.446292 0.235 Uiso 0.341(9) 1 calc R U P A 2
C31A C 0.682(2) 0.3240(16) 1.373(3) 0.105(7) Uani 0.341(9) 1 d D U P A 2
H31C H 0.732646 0.362434 1.311195 0.126 Uiso 0.341(9) 1 calc R U P A 2
H31D H 0.731173 0.322017 1.425332 0.126 Uiso 0.341(9) 1 calc R U P A 2
C32A C 0.703(2) 0.1975(15) 1.2980(13) 0.090(5) Uani 0.341(9) 1 d D U P A 2
H32A H 0.734931 0.246995 1.238967 0.109 Uiso 0.341(9) 1 calc R U P A 2
O8 O 0.6664(16) -0.0041(12) 0.9000(11) 0.058(3) Uani 0.559(10) 1 d D U P B 1
N2 N 0.8636(15) -0.0762(11) 0.8686(15) 0.106(4) Uani 0.559(10) 1 d D U P B 1
C33 C 1.024(2) 0.0482(15) 0.756(2) 0.240(9) Uani 0.559(10) 1 d D U P B 1
H33A H 1.029338 0.106355 0.697315 0.360 Uiso 0.559(10) 1 calc R U P B 1
H33B H 1.048760 0.065215 0.808816 0.360 Uiso 0.559(10) 1 calc R U P B 1
H33C H 1.081936 -0.001869 0.745100 0.360 Uiso 0.559(10) 1 calc R U P B 1
C34 C 0.892(2) 0.0107(16) 0.7825(18) 0.202(9) Uani 0.559(10) 1 d D U P B 1
H34A H 0.868667 -0.003158 0.727100 0.242 Uiso 0.559(10) 1 calc R U P B 1
H34B H 0.835645 0.063614 0.790519 0.242 Uiso 0.559(10) 1 calc R U P B 1
C35 C 0.982(2) -0.2065(17) 0.8167(16) 0.169(8) Uani 0.559(10) 1 d D U P B 1
H35A H 1.035386 -0.264385 0.840861 0.254 Uiso 0.559(10) 1 calc R U P B 1
H35B H 0.905209 -0.224684 0.797669 0.254 Uiso 0.559(10) 1 calc R U P B 1
H35C H 1.030435 -0.157702 0.760642 0.254 Uiso 0.559(10) 1 calc R U P B 1
C36 C 0.9439(18) -0.1637(13) 0.8966(13) 0.146(6) Uani 0.559(10) 1 d D U P B 1
H36A H 0.897542 -0.214344 0.953436 0.176 Uiso 0.559(10) 1 calc R U P B 1
H36B H 1.022573 -0.147465 0.916466 0.176 Uiso 0.559(10) 1 calc R U P B 1
C37 C 0.742(2) -0.0709(19) 0.9162(19) 0.119(7) Uani 0.559(10) 1 d D U P B 1
H37 H 0.713410 -0.128203 0.968995 0.142 Uiso 0.559(10) 1 calc R U P B 1
O8A O 0.692(3) 0.008(2) 0.893(2) 0.103(7) Uani 0.441(10) 1 d D U P B 2
N2A N 0.869(4) -0.054(3) 0.865(3) 0.172(6) Uani 0.441(10) 1 d . U P B 2
C33A C 1.029(3) 0.014(2) 0.906(2) 0.240(9) Uani 0.441(10) 1 d D U P B 2
H33D H 1.084353 0.071434 0.875595 0.360 Uiso 0.441(10) 1 calc R U P B 2
H33E H 0.979736 0.017038 0.965294 0.360 Uiso 0.441(10) 1 calc R U P B 2
H33F H 1.082081 -0.045061 0.921846 0.360 Uiso 0.441(10) 1 calc R U P B 2
C34A C 0.941(3) 0.011(2) 0.839(3) 0.186(8) Uani 0.441(10) 1 d D U P B 2
H34C H 0.891125 0.072223 0.821727 0.223 Uiso 0.441(10) 1 calc R U P B 2
H34D H 0.993060 0.010372 0.778453 0.223 Uiso 0.441(10) 1 calc R U P B 2
C35A C 0.907(5) -0.234(3) 0.891(3) 0.288(18) Uani 0.441(10) 1 d D U P B 2
H35D H 0.931062 -0.284835 0.864402 0.432 Uiso 0.441(10) 1 calc R U P B 2
H35E H 0.965243 -0.234347 0.936256 0.432 Uiso 0.441(10) 1 calc R U P B 2
H35F H 0.819323 -0.245552 0.924994 0.432 Uiso 0.441(10) 1 calc R U P B 2
C36A C 0.913(3) -0.137(2) 0.811(2) 0.196(8) Uani 0.441(10) 1 d D U P B 2
H36C H 0.854045 -0.134736 0.764747 0.235 Uiso 0.441(10) 1 calc R U P B 2
H36D H 1.000799 -0.123468 0.776074 0.235 Uiso 0.441(10) 1 calc R U P B 2
C37A C 0.739(4) -0.070(2) 0.893(3) 0.116(6) Uani 0.441(10) 1 d D U P B 2
H37A H 0.694623 -0.130008 0.908894 0.139 Uiso 0.441(10) 1 calc R U P B 2


_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
Cd1 O3 2.133(3) 1_546 ?
Cd1 O7A 2.15(5) . ?
Cd1 O1 2.285(4) . ?
Cd1 O6 2.291(4) 1_456 ?
Cd1 O7 2.34(2) . ?
Cd1 O5 2.338(3) 1_456 ?
Cd1 O2 2.377(3) . ?
Cd1 C15 2.649(5) 1_456 ?
Cd1 C1 2.668(4) . ?
Cd2 O8 2.135(11) 2_657 ?
Cd2 O8 2.135(11) . ?
Cd2 O4 2.188(3) 2_666 ?
Cd2 O4 2.188(3) 1_546 ?
Cd2 O2 2.255(3) . ?
Cd2 O2 2.255(3) 2_657 ?
Cd2 O8A 2.36(2) . ?
Cd2 O8A 2.36(2) 2_657 ?
O1 C1 1.243(5) . ?
O2 C1 1.279(5) . ?
O3 C8 1.266(5) . ?
O4 C8 1.248(5) . ?
O5 C15 1.233(7) . ?
O6 C15 1.251(6) . ?
C1 C2 1.504(6) . ?
C2 C7 1.377(6) . ?
C2 C3 1.410(6) . ?
C3 C4 1.369(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.391(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.383(6) . ?
C5 C22 1.483(6) . ?
C6 C7 1.383(6) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C9 1.493(5) . ?
C9 C14 1.382(6) . ?
C9 C10 1.394(5) . ?
C10 C11 1.386(5) . ?
C10 H10 0.9400 . ?
C11 C12 1.399(5) . ?
C11 H11 0.9400 . ?
C12 C13 1.385(5) . ?
C12 C24 1.484(5) . ?
C13 C14 1.395(5) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C16 1.490(7) . ?
C16 C21 1.385(6) . ?
C16 C17 1.383(7) . ?
C17 C18 1.396(7) . ?
C17 H17 0.9400 . ?
C18 C19 1.398(6) . ?
C18 H18 0.9400 . ?
C19 C20 1.401(6) . ?
C19 C26 1.488(6) . ?
C20 C21 1.372(6) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C27 1.390(6) . ?
C22 C23 1.400(5) . ?
C23 C24 1.398(6) . ?
C23 H23 0.9400 . ?
C24 C25 1.392(6) . ?
C25 C26 1.388(5) . ?
C25 H25 0.9400 . ?
C26 C27 1.395(6) . ?
C27 H27 0.9400 . ?
O7 C32 1.222(15) . ?
N1 C32 1.340(11) . ?
N1 C31 1.443(12) . ?
N1 C29 1.486(12) . ?
C28 C29 1.504(14) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.508(14) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 H32 0.9400 . ?
O7A C32A 1.281(18) . ?
N1A C32A 1.348(15) . ?
N1A C29A 1.411(16) . ?
N1A C31A 1.436(16) . ?
C28A C29A 1.498(19) . ?
C28A H28D 0.9700 . ?
C28A H28E 0.9700 . ?
C28A H28F 0.9700 . ?
C29A H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C30A C31A 1.501(18) . ?
C30A H30D 0.9700 . ?
C30A H30E 0.9700 . ?
C30A H30F 0.9700 . ?
C31A H31C 0.9800 . ?
C31A H31D 0.9800 . ?
C32A H32A 0.9400 . ?
O8 C37 1.198(15) . ?
N2 C37 1.382(18) . ?
N2 C36 1.455(15) . ?
N2 C34 1.445(17) . ?
C33 C34 1.458(17) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C36 1.527(16) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 H37 0.9400 . ?
O8A C37A 1.225(18) . ?
N2A C34A 1.15(4) . ?
N2A C37A 1.38(4) . ?
N2A C36A 1.69(4) . ?
C33A C34A 1.472(18) . ?
C33A H33D 0.9700 . ?
C33A H33E 0.9700 . ?
C33A H33F 0.9700 . ?
C34A H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C35A C36A 1.478(19) . ?
C35A H35D 0.9700 . ?
C35A H35E 0.9700 . ?
C35A H35F 0.9700 . ?
C36A H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C37A H37A 0.9400 . ?

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
O3 Cd1 O7A 84.9(7) 1_546 . ?
O3 Cd1 O1 110.68(14) 1_546 . ?
O7A Cd1 O1 96.0(11) . . ?
O3 Cd1 O6 94.33(15) 1_546 1_456 ?
O1 Cd1 O6 154.95(13) . 1_456 ?
O3 Cd1 O7 95.0(4) 1_546 . ?
O1 Cd1 O7 89.7(4) . . ?
O6 Cd1 O7 89.5(5) 1_456 . ?
O3 Cd1 O5 150.20(16) 1_546 1_456 ?
O1 Cd1 O5 99.05(14) . 1_456 ?
O6 Cd1 O5 55.91(14) 1_456 1_456 ?
O7 Cd1 O5 86.8(5) . 1_456 ?
O3 Cd1 O2 101.37(12) 1_546 . ?
O7A Cd1 O2 152.2(12) . . ?
O1 Cd1 O2 56.29(11) . . ?
O6 Cd1 O2 118.82(15) 1_456 . ?
O7 Cd1 O2 145.6(4) . . ?
O5 Cd1 O2 93.34(12) 1_456 . ?
O3 Cd1 C15 122.50(17) 1_546 1_456 ?
O1 Cd1 C15 126.80(16) . 1_456 ?
O6 Cd1 C15 28.18(15) 1_456 1_456 ?
O7 Cd1 C15 87.1(5) . 1_456 ?
O5 Cd1 C15 27.75(15) 1_456 1_456 ?
O2 Cd1 C15 108.40(14) . 1_456 ?
O3 Cd1 C1 109.72(13) 1_546 . ?
O7A Cd1 C1 123.8(11) . . ?
O1 Cd1 C1 27.72(12) . . ?
O6 Cd1 C1 141.21(16) 1_456 . ?
O7 Cd1 C1 117.1(4) . . ?
O5 Cd1 C1 95.60(13) 1_456 . ?
O2 Cd1 C1 28.64(12) . . ?
C15 Cd1 C1 120.02(15) 1_456 . ?
O8 Cd2 O8 180.0(9) 2_657 . ?
O8 Cd2 O4 85.6(5) 2_657 2_666 ?
O8 Cd2 O4 94.4(5) . 2_666 ?
O8 Cd2 O4 94.4(5) 2_657 1_546 ?
O8 Cd2 O4 85.6(5) . 1_546 ?
O4 Cd2 O4 180.00(14) 2_666 1_546 ?
O8 Cd2 O2 84.5(5) 2_657 . ?
O8 Cd2 O2 95.5(5) . . ?
O4 Cd2 O2 89.13(11) 2_666 . ?
O4 Cd2 O2 90.87(11) 1_546 . ?
O8 Cd2 O2 95.5(5) 2_657 2_657 ?
O8 Cd2 O2 84.5(5) . 2_657 ?
O4 Cd2 O2 90.87(11) 2_666 2_657 ?
O4 Cd2 O2 89.13(11) 1_546 2_657 ?
O2 Cd2 O2 180.0 . 2_657 ?
O4 Cd2 O8A 95.0(8) 2_666 . ?
O4 Cd2 O8A 85.0(8) 1_546 . ?
O2 Cd2 O8A 89.8(8) . . ?
O2 Cd2 O8A 90.2(8) 2_657 . ?
O8 Cd2 O8A 5.7(13) 2_657 2_657 ?
O8 Cd2 O8A 174.3(13) . 2_657 ?
O4 Cd2 O8A 85.0(8) 2_666 2_657 ?
O4 Cd2 O8A 95.0(8) 1_546 2_657 ?
O2 Cd2 O8A 90.2(8) . 2_657 ?
O2 Cd2 O8A 89.8(8) 2_657 2_657 ?
O8A Cd2 O8A 180.0 . 2_657 ?
C1 O1 Cd1 93.5(3) . . ?
C1 O2 Cd2 128.7(3) . . ?
C1 O2 Cd1 88.4(2) . . ?
Cd2 O2 Cd1 112.83(11) . . ?
C8 O3 Cd1 130.7(3) . 1_564 ?
C8 O4 Cd2 141.8(3) . 1_564 ?
C15 O5 Cd1 90.3(3) . 1_654 ?
C15 O6 Cd1 92.0(3) . 1_654 ?
O1 C1 O2 121.4(4) . . ?
O1 C1 C2 119.6(4) . . ?
O2 C1 C2 119.0(4) . . ?
O1 C1 Cd1 58.7(2) . . ?
O2 C1 Cd1 62.9(2) . . ?
C2 C1 Cd1 173.0(3) . . ?
C7 C2 C3 119.1(4) . . ?
C7 C2 C1 121.2(4) . . ?
C3 C2 C1 119.7(4) . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.6(4) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 117.8(4) . . ?
C6 C5 C22 120.6(4) . . ?
C4 C5 C22 121.6(4) . . ?
C5 C6 C7 121.7(5) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C6 120.0(4) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O4 C8 O3 125.7(4) . . ?
O4 C8 C9 118.7(4) . . ?
O3 C8 C9 115.6(4) . . ?
C14 C9 C10 118.2(4) . . ?
C14 C9 C8 120.9(4) . . ?
C10 C9 C8 120.9(4) . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 118.1(3) . . ?
C13 C12 C24 120.7(3) . . ?
C11 C12 C24 121.0(4) . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 121.2(4) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
O5 C15 O6 121.8(5) . . ?
O5 C15 C16 119.5(5) . . ?
O6 C15 C16 118.8(5) . . ?
O5 C15 Cd1 62.0(3) . 1_654 ?
O6 C15 Cd1 59.8(3) . 1_654 ?
C16 C15 Cd1 176.8(4) . 1_654 ?
C21 C16 C17 117.9(4) . . ?
C21 C16 C15 121.6(5) . . ?
C17 C16 C15 120.5(4) . . ?
C16 C17 C18 121.1(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 117.3(4) . . ?
C18 C19 C26 120.7(4) . . ?
C20 C19 C26 121.9(3) . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C16 121.7(5) . . ?
C20 C21 H21 119.1 . . ?
C16 C21 H21 119.1 . . ?
C27 C22 C23 118.6(4) . . ?
C27 C22 C5 119.8(3) . . ?
C23 C22 C5 121.6(4) . . ?
C24 C23 C22 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 118.3(3) . . ?
C25 C24 C12 120.8(4) . . ?
C23 C24 C12 120.8(4) . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 119.1(4) . . ?
C25 C26 C19 120.8(4) . . ?
C27 C26 C19 120.0(3) . . ?
C22 C27 C26 121.0(3) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C32 O7 Cd1 117.8(14) . . ?
C32 N1 C31 120.3(11) . . ?
C32 N1 C29 119.7(10) . . ?
C31 N1 C29 119.7(10) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C28 112.4(11) . . ?
N1 C29 H29A 109.1 . . ?
C28 C29 H29A 109.1 . . ?
N1 C29 H29B 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 C30 110.5(12) . . ?
N1 C31 H31A 109.6 . . ?
C30 C31 H31A 109.6 . . ?
N1 C31 H31B 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
O7 C32 N1 122.2(11) . . ?
O7 C32 H32 118.9 . . ?
N1 C32 H32 118.9 . . ?
C32A O7A Cd1 112(3) . . ?
C32A N1A C29A 112(2) . . ?
C32A N1A C31A 124.4(19) . . ?
C29A N1A C31A 124(2) . . ?
C29A C28A H28D 109.5 . . ?
C29A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C29A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N1A C29A C28A 110(2) . . ?
N1A C29A H29C 109.7 . . ?
C28A C29A H29C 109.7 . . ?
N1A C29A H29D 109.7 . . ?
C28A C29A H29D 109.7 . . ?
H29C C29A H29D 108.2 . . ?
C31A C30A H30D 109.5 . . ?
C31A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C31A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
N1A C31A C30A 116.9(18) . . ?
N1A C31A H31C 108.1 . . ?
C30A C31A H31C 108.1 . . ?
N1A C31A H31D 108.1 . . ?
C30A C31A H31D 108.1 . . ?
H31C C31A H31D 107.3 . . ?
O7A C32A N1A 127(2) . . ?
O7A C32A H32A 116.5 . . ?
N1A C32A H32A 116.5 . . ?
C37 O8 Cd2 123.1(14) . . ?
C37 N2 C36 123.1(16) . . ?
C37 N2 C34 111.1(17) . . ?
C36 N2 C34 125.4(17) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C33 C34 N2 118(2) . . ?
C33 C34 H34A 107.7 . . ?
N2 C34 H34A 107.7 . . ?
C33 C34 H34B 107.7 . . ?
N2 C34 H34B 107.7 . . ?
H34A C34 H34B 107.1 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 C35 114.5(15) . . ?
N2 C36 H36A 108.6 . . ?
C35 C36 H36A 108.6 . . ?
N2 C36 H36B 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
O8 C37 N2 129(2) . . ?
O8 C37 H37 115.3 . . ?
N2 C37 H37 115.3 . . ?
C37A O8A Cd2 116(2) . . ?
C34A N2A C37A 139(4) . . ?
C34A N2A C36A 112(3) . . ?
C37A N2A C36A 103(3) . . ?
C34A C33A H33D 109.5 . . ?
C34A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C34A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
N2A C34A C33A 118(4) . . ?
N2A C34A H34C 107.9 . . ?
C33A C34A H34C 107.9 . . ?
N2A C34A H34D 107.9 . . ?
C33A C34A H34D 107.9 . . ?
H34C C34A H34D 107.2 . . ?
C36A C35A H35D 109.5 . . ?
C36A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C36A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C35A C36A N2A 106(3) . . ?
C35A C36A H36C 110.6 . . ?
N2A C36A H36C 110.6 . . ?
C35A C36A H36D 110.6 . . ?
N2A C36A H36D 110.6 . . ?
H36C C36A H36D 108.7 . . ?
O8A C37A N2A 106(3) . . ?
O8A C37A H37A 127.1 . . ?
N2A C37A H37A 127.1 . . ?

_refine_diff_density_max         1.021
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.080


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1854527'

_audit_update_record             
;
2018-07-09 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_publcif_datablock.id            {e94378f8-4807-42f0-a913-10c94e3125d8}

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C64 H42 Cd2.25 Co0.75 N2 O14, C5 H4 N [+ solvent]'
_chemical_formula_sum            'C69 H46 Cd2.25 Co0.75 N3 O14'
_chemical_formula_weight         1438.18

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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                   16.367(3)
_cell_length_b                   16.829(3)
_cell_length_c                   18.460(4)
_cell_angle_alpha                71.710(5)
_cell_angle_beta                 68.562(5)
_cell_angle_gamma                63.287(4)
_cell_volume                     4158.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9771
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.36
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             1442
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.769
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS (Program for Scaling and Correction of Area Detector
 Data), version 2008/1; University of Göttingen: Göttingen, Germany, 2008.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            85048
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.291
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14636
_reflns_number_gt                8816
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker D8 Quest'
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_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)+(0.0676P)²+97.1698P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14636
_refine_ls_number_parameters     752
_refine_ls_number_restraints     472
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.1269
_refine_ls_wR_factor_ref         0.3098
_refine_ls_wR_factor_gt          0.2710
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cd1 Cd 0.87470(7) 0.38366(7) 0.43981(7) 0.0416(3) Uani 0.75 1 d . . P . .
Co1 Co 0.87470(7) 0.38366(7) 0.43981(7) 0.0416(3) Uani 0.25 1 d . . P . .
Cd2 Cd 0.94795(8) 0.30742(8) 0.24465(7) 0.0411(3) Uani 0.75 1 d . . P . .
Co2 Co 0.94795(8) 0.30742(8) 0.24465(7) 0.0411(3) Uani 0.25 1 d . . P . .
Cd3 Cd 1.02476(8) 0.23044(7) 0.04314(7) 0.0449(3) Uani 0.75 1 d . . P . .
Co3 Co 1.02476(8) 0.23044(7) 0.04314(7) 0.0449(3) Uani 0.25 1 d . . P . .
O1 O 0.8169(7) 0.2712(6) 0.4833(7) 0.059(3) Uani 1 1 d . . . . .
O2 O 0.8320(6) 0.3346(6) 0.3590(6) 0.043(2) Uani 1 1 d . . . . .
O3 O 0.7378(6) -0.4888(6) 0.4594(6) 0.053(3) Uani 1 1 d . . . . .
O4 O 0.8684(6) -0.4717(6) 0.3907(8) 0.077(4) Uani 1 1 d . . . . .
O5 O 0.0533(6) 0.2481(6) 0.3089(6) 0.055(3) Uani 1 1 d . . . . .
O6 O 0.0252(7) 0.3442(7) 0.3818(8) 0.073(3) Uani 1 1 d . . . . .
O7 O 1.0615(6) 0.2802(6) 0.1306(6) 0.049(2) Uani 1 1 d . . . . .
O8 O 1.0753(9) 0.3470(8) 0.0084(6) 0.073(3) Uani 1 1 d . . . . .
O11 O 1.8716(7) 0.2781(7) 0.0960(8) 0.070(3) Uani 1 1 d . . . . .
O12 O 1.8425(7) 0.3624(8) 0.1816(7) 0.076(4) Uani 1 1 d . . . . .
O13 O 0.9387(8) 0.4464(6) 0.2305(6) 0.065(3) Uani 1 1 d . . . . .
H13A H 0.901610 0.489834 0.206732 0.078 Uiso 1 1 d R U . . .
H13B H 0.972501 0.455065 0.249122 0.078 Uiso 1 1 d R U . . .
O14 O 0.9583(9) 0.1694(7) 0.2600(8) 0.083(4) Uani 1 1 d . . . . .
H14A H 0.925015 0.160220 0.241176 0.100 Uiso 1 1 d R U . . .
H14B H 0.995836 0.126210 0.283516 0.100 Uiso 1 1 d R U . . .
N1 N 0.9025(9) 0.3605(8) 0.5571(8) 0.059(3) Uani 1 1 d . . . . .
C1 C 0.9420(12) 0.4103(12) 0.5672(12) 0.075(5) Uani 1 1 d . . . . .
H1 H 0.951260 0.458419 0.526782 0.090 Uiso 1 1 calc R U . . .
C2 C 0.9687(12) 0.3930(11) 0.6335(12) 0.070(5) Uani 1 1 d . . . . .
H2 H 0.998668 0.427305 0.637274 0.084 Uiso 1 1 calc R U . . .
C3 C 0.9529(10) 0.3270(10) 0.6945(9) 0.049(4) Uani 1 1 d . . . . .
C4 C 0.9105(15) 0.2781(14) 0.6832(11) 0.087(6) Uani 1 1 d . . . . .
H4 H 0.896964 0.232059 0.724064 0.104 Uiso 1 1 calc R U . . .
C5 C 0.8875(14) 0.2957(11) 0.6126(10) 0.074(5) Uani 1 1 d . . . . .
H5 H 0.861050 0.260166 0.605613 0.089 Uiso 1 1 calc R U . . .
C6 C 0.9838(7) 0.3042(7) 0.7673(5) 0.059(3) Uani 1 1 d G U . . .
C7 C 0.9851(7) 0.3709(5) 0.7956(5) 0.055(3) Uani 1 1 d G U . . .
H7 H 0.971833 0.429983 0.766225 0.066 Uiso 1 1 calc R U . . .
C8 C 1.0062(7) 0.3502(5) 0.8674(6) 0.059(4) Uani 1 1 d G U . . .
H8 H 1.007069 0.395323 0.886571 0.070 Uiso 1 1 calc R U . . .
N2 N 1.0258(7) 0.2629(6) 0.9109(5) 0.061(3) Uani 1 1 d G U . . .
C9 C 1.0245(8) 0.1962(5) 0.8826(6) 0.072(4) Uani 1 1 d G U . . .
H9 H 1.037765 0.137103 0.911995 0.087 Uiso 1 1 calc R U . . .
C10 C 1.0034(8) 0.2169(6) 0.8108(6) 0.073(4) Uani 1 1 d G U . . .
H10 H 1.002530 0.171761 0.791649 0.088 Uiso 1 1 calc R U . . .
C11 C 0.8059(8) 0.2802(9) 0.4167(9) 0.039(3) Uani 1 1 d . . . . .
C12 C 0.7552(8) 0.2278(8) 0.4107(8) 0.037(3) Uani 1 1 d . . . . .
C13 C 0.7488(10) 0.1540(9) 0.4632(10) 0.053(4) Uani 1 1 d . . . . .
H13 H 0.778896 0.133043 0.504046 0.064 Uiso 1 1 calc R U . . .
C14 C 0.7002(11) 0.1082(11) 0.4599(11) 0.065(5) Uani 1 1 d . . . . .
H14 H 0.697363 0.056621 0.498297 0.078 Uiso 1 1 calc R U . . .
C15 C 0.6554(9) 0.1356(10) 0.4017(10) 0.053(4) Uani 1 1 d . . . . .
C16 C 0.6599(9) 0.2162(9) 0.3461(11) 0.056(4) Uani 1 1 d . . . . .
H16 H 0.628599 0.239001 0.305885 0.067 Uiso 1 1 calc R U . . .
C17 C 0.7101(9) 0.2600(9) 0.3519(9) 0.045(3) Uani 1 1 d . . . . .
H17 H 0.713519 0.312470 0.315151 0.054 Uiso 1 1 calc R U . . .
C18 C 0.7816(9) -0.4370(9) 0.4211(10) 0.050(4) Uani 1 1 d . . . . .
C19 C 0.7315(9) -0.3405(9) 0.4137(11) 0.0587(18) Uani 1 1 d . . . . .
C20 C 0.6328(9) -0.2986(9) 0.4445(11) 0.0587(18) Uani 1 1 d . . . . .
H20 H 0.596346 -0.334186 0.472256 0.070 Uiso 1 1 calc R U . . .
C21 C 0.5907(9) -0.2083(9) 0.4346(10) 0.0587(18) Uani 1 1 d . . . . .
H21 H 0.524215 -0.182015 0.451501 0.070 Uiso 1 1 calc R U . . .
C22 C 0.6401(9) -0.1528(9) 0.4009(11) 0.0587(18) Uani 1 1 d . . . . .
C23 C 0.7377(9) -0.1922(9) 0.3670(11) 0.0587(18) Uani 1 1 d . . . . .
H23 H 0.772873 -0.155501 0.338693 0.070 Uiso 1 1 calc R U . . .
C24 C 0.7811(10) -0.2832(9) 0.3750(11) 0.0587(18) Uani 1 1 d . . . . .
H24 H 0.847081 -0.308756 0.353720 0.070 Uiso 1 1 calc R U . . .
C25 C 0.0775(9) 0.2766(9) 0.3484(9) 0.045(3) Uani 1 1 d . . . . .
C26 C 0.1793(9) 0.2294(9) 0.3559(9) 0.048(4) Uani 1 1 d . . . . .
C27 C 0.2108(10) 0.2584(11) 0.3972(11) 0.074(6) Uani 1 1 d . . . . .
H27 H 0.169993 0.310025 0.420156 0.088 Uiso 1 1 calc R U . . .
C28 C 0.3010(10) 0.2139(10) 0.4060(11) 0.069(5) Uani 1 1 d . . . . .
H28 H 0.320744 0.233048 0.437171 0.083 Uiso 1 1 calc R U . . .
C29 C 0.3618(9) 0.1422(10) 0.3699(10) 0.055(4) Uani 1 1 d . . . . .
C30 C 0.3296(10) 0.1098(10) 0.3294(10) 0.059(4) Uani 1 1 d . . . . .
H30 H 0.370682 0.058329 0.306280 0.071 Uiso 1 1 calc R U . . .
C31 C 0.2394(10) 0.1520(10) 0.3233(9) 0.055(4) Uani 1 1 d . . . . .
H31 H 0.217381 0.129163 0.297039 0.066 Uiso 1 1 calc R U . . .
C32 C 0.6021(8) 0.0882(9) 0.3952(10) 0.053(4) Uani 1 1 d . . . . .
C33 C 0.6430(9) -0.0046(9) 0.4022(10) 0.051(4) Uani 1 1 d . . . . .
H33 H 0.704111 -0.035868 0.409974 0.061 Uiso 1 1 calc R U . . .
C34 C 0.5938(9) -0.0536(8) 0.3978(9) 0.047(4) Uani 1 1 d . . . . .
C35 C 0.5029(9) -0.0049(10) 0.3870(11) 0.061(5) Uani 1 1 d . . . . .
H35 H 0.469753 -0.036333 0.383394 0.073 Uiso 1 1 calc R U . . .
C36 C 0.4596(9) 0.0881(9) 0.3813(10) 0.057(4) Uani 1 1 d . . . . .
C37 C 0.5103(9) 0.1339(9) 0.3837(10) 0.051(4) Uani 1 1 d . . . . .
H37 H 0.482762 0.197334 0.377515 0.062 Uiso 1 1 calc R U . . .
C38 C 1.0884(10) 0.3359(9) 0.0732(10) 0.048(4) Uani 1 1 d . . . . .
C39 C 1.1364(10) 0.3834(8) 0.0846(9) 0.046(3) Uani 1 1 d . . . . .
C40 C 1.1419(11) 0.4620(11) 0.0330(10) 0.060(4) Uani 1 1 d . . . . .
H40 H 1.112018 0.485473 -0.008191 0.072 Uiso 1 1 calc R U . . .
C41 C 1.1903(10) 0.5067(10) 0.0409(10) 0.054(4) Uani 1 1 d . . . . .
H41 H 1.192129 0.560433 0.005618 0.065 Uiso 1 1 calc R U . . .
C42 C 1.2367(9) 0.4728(8) 0.1006(9) 0.043(3) Uani 1 1 d . . . . .
C43 C 1.2324(11) 0.3941(10) 0.1510(9) 0.057(4) Uani 1 1 d . . . . .
H43 H 1.264809 0.369196 0.190620 0.068 Uiso 1 1 calc R U . . .
C44 C 1.1825(10) 0.3514(10) 0.1448(9) 0.049(4) Uani 1 1 d . . . . .
H44 H 1.178762 0.299158 0.181749 0.059 Uiso 1 1 calc R U . . .
O9 O 1.0420(15) 1.0913(13) 0.0462(16) 0.068(2) Uani 0.659(16) 1 d . U P A 1
O10 O 1.1495(12) 1.1009(9) 0.0624(12) 0.068(2) Uani 0.659(16) 1 d . U P A 1
C45 C 1.114(3) 1.0549(16) 0.064(3) 0.068(2) Uani 0.659(16) 1 d . U P A 1
C46 C 1.1611(13) 0.9499(8) 0.0672(13) 0.068(2) Uani 0.659(16) 1 d G U P A 1
C47 C 1.2332(13) 0.9061(9) 0.1053(13) 0.068(2) Uani 0.659(16) 1 d G U P A 1
H47 H 1.250897 0.939721 0.124747 0.081 Uiso 0.659(16) 1 calc R U P A 1
C48 C 1.2792(12) 0.8126(9) 0.1146(13) 0.068(2) Uani 0.659(16) 1 d G U P A 1
H48 H 1.327972 0.782988 0.140391 0.081 Uiso 0.659(16) 1 calc R U P A 1
C49 C 1.2530(14) 0.7629(8) 0.0858(15) 0.068(2) Uani 0.659(16) 1 d G U P A 1
C50 C 1.1809(16) 0.8067(11) 0.0477(15) 0.068(2) Uani 0.659(16) 1 d G U P A 1
H50 H 1.163168 0.773148 0.028254 0.081 Uiso 0.659(16) 1 calc R U P A 1
C51 C 1.1349(14) 0.9003(11) 0.0384(14) 0.068(2) Uani 0.659(16) 1 d G U P A 1
H51 H 1.086092 0.929881 0.012608 0.081 Uiso 0.659(16) 1 calc R U P A 1
O9A O 1.018(3) 1.082(3) 0.048(3) 0.072(3) Uani 0.341(16) 1 d . U P A 2
O10A O 1.099(2) 1.0818(18) 0.139(2) 0.072(3) Uani 0.341(16) 1 d . U P A 2
C45A C 1.102(5) 1.044(2) 0.071(6) 0.072(3) Uani 0.341(16) 1 d D U P A 2
C46A C 1.150(3) 0.9469(15) 0.096(3) 0.072(3) Uani 0.341(16) 1 d DG U P A 2
C47A C 1.199(3) 0.893(2) 0.153(2) 0.072(3) Uani 0.341(16) 1 d G U P A 2
H47A H 1.199392 0.918410 0.190920 0.086 Uiso 0.341(16) 1 calc R U P A 2
C48A C 1.248(3) 0.8005(19) 0.152(2) 0.072(3) Uani 0.341(16) 1 d G U P A 2
H48A H 1.281541 0.763886 0.190766 0.086 Uiso 0.341(16) 1 calc R U P A 2
C49A C 1.248(3) 0.7625(16) 0.096(3) 0.072(3) Uani 0.341(16) 1 d G U P A 2
C50A C 1.199(3) 0.817(2) 0.039(3) 0.072(3) Uani 0.341(16) 1 d G U P A 2
H50A H 1.198399 0.790998 0.000773 0.086 Uiso 0.341(16) 1 calc R U P A 2
C51A C 1.150(3) 0.909(2) 0.039(2) 0.072(3) Uani 0.341(16) 1 d G U P A 2
H51A H 1.116249 0.945523 0.000925 0.086 Uiso 0.341(16) 1 calc R U P A 2
C52 C 1.8185(10) 0.3353(9) 0.1408(8) 0.045(3) Uani 1 1 d . . . . .
C53 C 1.7172(10) 0.3819(9) 0.1379(8) 0.043(3) Uani 1 1 d . . . . .
C54 C 1.6783(10) 0.3474(9) 0.1056(10) 0.055(4) Uani 1 1 d . . . . .
H54 H 1.715796 0.292111 0.087610 0.066 Uiso 1 1 calc R U . . .
C55 C 1.5866(10) 0.3915(10) 0.0990(10) 0.058(4) Uani 1 1 d . . . . .
H55 H 1.561367 0.364620 0.079482 0.069 Uiso 1 1 calc R U . . .
C56 C 1.5316(9) 0.4748(8) 0.1210(8) 0.041(3) Uani 1 1 d . . . . .
C57 C 1.5715(10) 0.5047(9) 0.1569(10) 0.060(4) Uani 1 1 d . . . . .
H57 H 1.534392 0.558509 0.177304 0.072 Uiso 1 1 calc R U . . .
C58 C 1.6616(9) 0.4592(9) 0.1636(10) 0.055(4) Uani 1 1 d . . . . .
H58 H 1.685429 0.483375 0.187162 0.066 Uiso 1 1 calc R U . . .
C59 C 1.2905(10) 0.5206(9) 0.1043(9) 0.049(4) Uani 1 1 d . . . . .
C60 C 1.2515(10) 0.6131(10) 0.0963(10) 0.057(4) Uani 1 1 d . . . . .
H60 H 1.189629 0.643923 0.089944 0.069 Uiso 1 1 calc R U . . .
C61 C 1.2984(9) 0.6629(9) 0.0971(9) 0.049(4) Uani 1 1 d . . . . .
C62 C 1.3890(10) 0.6175(8) 0.1062(10) 0.052(4) Uani 1 1 d . . . . .
H62 H 1.422378 0.650270 0.106771 0.062 Uiso 1 1 calc R U . . .
C63 C 1.4320(9) 0.5235(9) 0.1146(8) 0.040(3) Uani 1 1 d . . . . .
C64 C 1.3803(9) 0.4763(8) 0.1129(9) 0.046(4) Uani 1 1 d . . . . .
H64 H 1.408470 0.413070 0.117694 0.056 Uiso 1 1 calc R U . . .
N3 N 0.3090(11) 0.9224(12) 0.2645(14) 0.076(7) Uani 0.5 1 d G U P . .
C65 C 0.3228(12) 0.8445(15) 0.3220(13) 0.111(12) Uani 0.5 1 d G U P . .
H65 H 0.271023 0.836903 0.363549 0.134 Uiso 0.5 1 calc R U P . .
C66 C 0.4132(15) 0.7780(12) 0.3182(13) 0.086(9) Uani 0.5 1 d G U P . .
H66 H 0.422551 0.725343 0.357190 0.103 Uiso 0.5 1 calc R U P . .
C67 C 0.4898(11) 0.7892(10) 0.2569(14) 0.062(6) Uani 0.5 1 d G U P . .
C68 C 0.4760(12) 0.8671(11) 0.1993(13) 0.073(8) Uani 0.5 1 d G U P . .
H68 H 0.527829 0.874702 0.157787 0.088 Uiso 0.5 1 calc R U P . .
C69 C 0.3856(15) 0.9336(10) 0.2031(13) 0.086(9) Uani 0.5 1 d G U P . .
H69 H 0.376301 0.986264 0.164144 0.103 Uiso 0.5 1 calc R U P . .
C70 C 0.5904(10) 0.7137(9) 0.2460(12) 0.050(5) Uani 0.5 1 d G U P . .
C71 C 0.6048(11) 0.6288(11) 0.2937(10) 0.052(6) Uani 0.5 1 d G U P . .
H71 H 0.553301 0.616521 0.332039 0.062 Uiso 0.5 1 calc R U P . .
C72 C 0.6955(13) 0.5619(8) 0.2846(11) 0.054(6) Uani 0.5 1 d G U P . .
H72 H 0.705305 0.504450 0.316825 0.065 Uiso 0.5 1 calc R U P . .
N4 N 0.7718(10) 0.5800(11) 0.2279(12) 0.059(6) Uani 0.5 1 d G U P . .
C73 C 0.7573(12) 0.6649(13) 0.1802(12) 0.082(9) Uani 0.5 1 d G U P . .
H73 H 0.808856 0.677158 0.141867 0.099 Uiso 0.5 1 calc R U P . .
C74 C 0.6666(14) 0.7318(10) 0.1893(13) 0.086(10) Uani 0.5 1 d G U P . .
H74 H 0.656851 0.789230 0.157079 0.103 Uiso 0.5 1 calc R U P . .


_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
Cd1 O6 2.169(10) 1_655 ?
Cd1 N1 2.253(14) . ?
Cd1 O4 2.283(9) 1_565 ?
Cd1 O1 2.286(9) . ?
Cd1 O3 2.309(9) 1_565 ?
Cd1 O2 2.335(9) . ?
Cd1 C11 2.658(12) . ?
Cd1 C18 2.673(13) 1_565 ?
Cd2 O12 2.132(10) 1_455 ?
Cd2 O5 2.140(9) 1_655 ?
Cd2 O14 2.185(11) . ?
Cd2 O13 2.211(10) . ?
Cd2 O7 2.253(10) . ?
Cd2 O2 2.272(10) . ?
Cd3 O11 2.185(10) 1_455 ?
Cd3 O9 2.214(17) 1_545 ?
Cd3 O10 2.256(14) 1_545 ?
Cd3 O8 2.285(11) . ?
Cd3 N2 2.32(2) 1_554 ?
Cd3 O7 2.384(9) . ?
Cd3 O9A 2.51(3) 1_545 ?
Cd3 C45 2.61(3) 1_545 ?
Cd3 O10A 2.63(3) 1_545 ?
Cd3 C38 2.693(13) . ?
O1 C11 1.260(15) . ?
O2 C11 1.251(16) . ?
O3 C18 1.256(15) . ?
O4 C18 1.246(16) . ?
O5 C25 1.234(16) . ?
O6 C25 1.259(16) . ?
O7 C38 1.266(17) . ?
O8 C38 1.236(17) . ?
O11 C52 1.262(16) . ?
O12 C52 1.233(16) . ?
O13 H13A 0.8300 . ?
O13 H13B 0.8300 . ?
O14 H14A 0.8301 . ?
O14 H14B 0.8300 . ?
N1 C5 1.287(19) . ?
N1 C1 1.352(18) . ?
C1 C2 1.35(2) . ?
C1 H1 0.9400 . ?
C2 C3 1.35(2) . ?
C2 H2 0.9400 . ?
C3 C4 1.39(2) . ?
C3 C6 1.486(16) . ?
C4 C5 1.39(2) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.3900 . ?
C6 C10 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9400 . ?
C8 N2 1.3900 . ?
C8 H8 0.9400 . ?
N2 C9 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C11 C12 1.505(16) . ?
C12 C13 1.333(18) . ?
C12 C17 1.369(18) . ?
C13 C14 1.361(19) . ?
C13 H13 0.9400 . ?
C14 C15 1.36(2) . ?
C14 H14 0.9400 . ?
C15 C16 1.44(2) . ?
C15 C32 1.474(17) . ?
C16 C17 1.373(17) . ?
C16 H16 0.9400 . ?
C17 H17 0.9400 . ?
C18 C19 1.441(18) . ?
C19 C24 1.395(18) . ?
C19 C20 1.409(19) . ?
C20 C21 1.339(18) . ?
C20 H20 0.9400 . ?
C21 C22 1.363(18) . ?
C21 H21 0.9400 . ?
C22 C23 1.400(19) . ?
C22 C34 1.483(18) . ?
C23 C24 1.352(18) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 C26 1.528(16) . ?
C26 C27 1.353(19) . ?
C26 C31 1.391(19) . ?
C27 C28 1.369(19) . ?
C27 H27 0.9400 . ?
C28 C29 1.35(2) . ?
C28 H28 0.9400 . ?
C29 C30 1.391(19) . ?
C29 C36 1.501(16) . ?
C30 C31 1.350(18) . ?
C30 H30 0.9400 . ?
C31 H31 0.9400 . ?
C32 C33 1.378(18) . ?
C32 C37 1.410(17) . ?
C33 C34 1.423(17) . ?
C33 H33 0.9400 . ?
C34 C35 1.394(18) . ?
C35 C36 1.385(19) . ?
C35 H35 0.9400 . ?
C36 C37 1.381(18) . ?
C37 H37 0.9400 . ?
C38 C39 1.444(18) . ?
C39 C40 1.39(2) . ?
C39 C44 1.403(18) . ?
C40 C41 1.379(19) . ?
C40 H40 0.9400 . ?
C41 C42 1.40(2) . ?
C41 H41 0.9400 . ?
C42 C43 1.374(19) . ?
C42 C59 1.463(18) . ?
C43 C44 1.358(17) . ?
C43 H43 0.9400 . ?
C44 H44 0.9400 . ?
O9 C45 1.17(3) . ?
O10 C45 1.14(3) . ?
C45 C46 1.57(3) . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C47 C48 1.3900 . ?
C47 H47 0.9400 . ?
C48 C49 1.3900 . ?
C48 H48 0.9400 . ?
C49 C50 1.3900 . ?
C49 C61 1.482(18) . ?
C50 C51 1.3900 . ?
C50 H50 0.9400 . ?
C51 H51 0.9400 . ?
O9A C45A 1.39(7) . ?
O10A C45A 1.56(10) . ?
C45A C46A 1.46(2) . ?
C46A C47A 1.3900 . ?
C46A C51A 1.3900 . ?
C47A C48A 1.3900 . ?
C47A H47A 0.9400 . ?
C48A C49A 1.3900 . ?
C48A H48A 0.9400 . ?
C49A C50A 1.3900 . ?
C49A C61 1.50(3) . ?
C50A C51A 1.3900 . ?
C50A H50A 0.9400 . ?
C51A H51A 0.9400 . ?
C52 C53 1.495(18) . ?
C53 C58 1.324(18) . ?
C53 C54 1.388(17) . ?
C54 C55 1.376(19) . ?
C54 H54 0.9400 . ?
C55 C56 1.378(19) . ?
C55 H55 0.9400 . ?
C56 C57 1.392(18) . ?
C56 C63 1.491(17) . ?
C57 C58 1.355(18) . ?
C57 H57 0.9400 . ?
C58 H58 0.9400 . ?
C59 C64 1.362(18) . ?
C59 C60 1.373(19) . ?
C60 C61 1.374(19) . ?
C60 H60 0.9400 . ?
C61 C62 1.376(18) . ?
C62 C63 1.394(17) . ?
C62 H62 0.9400 . ?
C63 C64 1.409(17) . ?
C64 H64 0.9400 . ?
N3 C65 1.3900 . ?
N3 C69 1.3900 . ?
C65 C66 1.3900 . ?
C65 H65 0.9400 . ?
C66 C67 1.3900 . ?
C66 H66 0.9400 . ?
C67 C68 1.3900 . ?
C67 C70 1.550(17) . ?
C68 C69 1.3900 . ?
C68 H68 0.9400 . ?
C69 H69 0.9400 . ?
C70 C71 1.3900 . ?
C70 C74 1.3900 . ?
C71 C72 1.3900 . ?
C71 H71 0.9400 . ?
C72 N4 1.3900 . ?
C72 H72 0.9400 . ?
N4 C73 1.3900 . ?
C73 C74 1.3900 . ?
C73 H73 0.9400 . ?
C74 H74 0.9400 . ?

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
O6 Cd1 N1 90.6(4) 1_655 . ?
O6 Cd1 O4 85.1(4) 1_655 1_565 ?
N1 Cd1 O4 100.2(5) . 1_565 ?
O6 Cd1 O1 116.2(4) 1_655 . ?
N1 Cd1 O1 91.9(4) . . ?
O4 Cd1 O1 155.5(4) 1_565 . ?
O6 Cd1 O3 140.8(4) 1_655 1_565 ?
N1 Cd1 O3 95.9(4) . 1_565 ?
O4 Cd1 O3 55.7(3) 1_565 1_565 ?
O1 Cd1 O3 102.2(3) . 1_565 ?
O6 Cd1 O2 98.7(4) 1_655 . ?
N1 Cd1 O2 147.8(4) . . ?
O4 Cd1 O2 111.2(4) 1_565 . ?
O1 Cd1 O2 56.3(3) . . ?
O3 Cd1 O2 96.0(3) 1_565 . ?
O6 Cd1 C11 110.6(4) 1_655 . ?
N1 Cd1 C11 120.2(4) . . ?
O4 Cd1 C11 135.5(4) 1_565 . ?
O1 Cd1 C11 28.3(4) . . ?
O3 Cd1 C11 99.3(3) 1_565 . ?
O2 Cd1 C11 28.1(4) . . ?
O6 Cd1 C18 112.8(4) 1_655 1_565 ?
N1 Cd1 C18 98.6(4) . 1_565 ?
O4 Cd1 C18 27.7(4) 1_565 1_565 ?
O1 Cd1 C18 129.6(4) . 1_565 ?
O3 Cd1 C18 28.0(4) 1_565 1_565 ?
O2 Cd1 C18 105.8(4) . 1_565 ?
C11 Cd1 C18 120.1(4) . 1_565 ?
O12 Cd2 O5 178.1(4) 1_455 1_655 ?
O12 Cd2 O14 92.7(5) 1_455 . ?
O5 Cd2 O14 85.5(4) 1_655 . ?
O12 Cd2 O13 88.2(5) 1_455 . ?
O5 Cd2 O13 93.7(4) 1_655 . ?
O14 Cd2 O13 179.1(5) . . ?
O12 Cd2 O7 89.5(4) 1_455 . ?
O5 Cd2 O7 90.7(4) 1_655 . ?
O14 Cd2 O7 85.8(4) . . ?
O13 Cd2 O7 94.4(4) . . ?
O12 Cd2 O2 89.8(4) 1_455 . ?
O5 Cd2 O2 90.0(4) 1_655 . ?
O14 Cd2 O2 93.9(4) . . ?
O13 Cd2 O2 86.0(3) . . ?
O7 Cd2 O2 179.2(3) . . ?
O11 Cd3 O9 95.3(6) 1_455 1_545 ?
O11 Cd3 O10 135.3(6) 1_455 1_545 ?
O9 Cd3 O10 52.3(6) 1_545 1_545 ?
O11 Cd3 O8 110.1(4) 1_455 . ?
O9 Cd3 O8 154.3(7) 1_545 . ?
O10 Cd3 O8 107.4(5) 1_545 . ?
O11 Cd3 N2 99(3) 1_455 1_554 ?
O9 Cd3 N2 88(2) 1_545 1_554 ?
O10 Cd3 N2 108(2) 1_545 1_554 ?
O8 Cd3 N2 84(2) . 1_554 ?
O11 Cd3 O7 96.5(4) 1_455 . ?
O9 Cd3 O7 127.6(6) 1_545 . ?
O10 Cd3 O7 85.4(5) 1_545 . ?
O8 Cd3 O7 55.1(3) . . ?
N2 Cd3 O7 139(2) 1_554 . ?
O11 Cd3 O9A 87.2(10) 1_455 1_545 ?
O9 Cd3 O9A 8.6(11) 1_545 1_545 ?
O10 Cd3 O9A 60.6(9) 1_545 1_545 ?
O8 Cd3 O9A 161.4(12) . 1_545 ?
N2 Cd3 O9A 86(2) 1_554 1_545 ?
O7 Cd3 O9A 131.8(11) . 1_545 ?
O11 Cd3 C45 115.4(9) 1_455 1_545 ?
O9 Cd3 C45 26.6(8) 1_545 1_545 ?
O10 Cd3 C45 25.9(7) 1_545 1_545 ?
O8 Cd3 C45 132.5(8) . 1_545 ?
N2 Cd3 C45 101(2) 1_554 1_545 ?
O7 Cd3 C45 105.6(10) . 1_545 ?
O11 Cd3 O10A 105.9(9) 1_455 1_545 ?
O9 Cd3 O10A 52.3(9) 1_545 1_545 ?
O10 Cd3 O10A 31.5(9) 1_545 1_545 ?
O8 Cd3 O10A 120.5(7) . 1_545 ?
N2 Cd3 O10A 134(2) 1_554 1_545 ?
O7 Cd3 O10A 75.4(7) . 1_545 ?
O9A Cd3 O10A 57.6(12) 1_545 1_545 ?
C45 Cd3 O10A 33.1(13) 1_545 1_545 ?
O11 Cd3 C38 107.1(4) 1_455 . ?
O9 Cd3 C38 147.0(6) 1_545 . ?
O10 Cd3 C38 95.4(5) 1_545 . ?
O8 Cd3 C38 27.2(4) . . ?
N2 Cd3 C38 111(2) 1_554 . ?
O7 Cd3 C38 28.0(4) . . ?
O9A Cd3 C38 154.4(9) 1_545 . ?
C45 Cd3 C38 120.6(8) 1_545 . ?
O10A Cd3 C38 97.4(7) 1_545 . ?
C11 O1 Cd1 92.5(9) . . ?
C11 O2 Cd2 129.6(8) . . ?
C11 O2 Cd1 90.5(7) . . ?
Cd2 O2 Cd1 111.0(3) . . ?
C18 O3 Cd1 92.3(8) . 1_545 ?
C18 O4 Cd1 93.8(8) . 1_545 ?
C25 O5 Cd2 134.4(9) . 1_455 ?
C25 O6 Cd1 126.6(9) . 1_455 ?
C38 O7 Cd2 128.8(9) . . ?
C38 O7 Cd3 89.7(8) . . ?
Cd2 O7 Cd3 114.6(4) . . ?
C38 O8 Cd3 95.1(9) . . ?
C52 O11 Cd3 130.6(9) . 1_655 ?
C52 O12 Cd2 136.7(10) . 1_655 ?
Cd2 O13 H13A 120.4 . . ?
Cd2 O13 H13B 119.6 . . ?
H13A O13 H13B 120.0 . . ?
Cd2 O14 H14A 119.2 . . ?
Cd2 O14 H14B 120.7 . . ?
H14A O14 H14B 120.0 . . ?
C5 N1 C1 119.6(15) . . ?
C5 N1 Cd1 120.3(10) . . ?
C1 N1 Cd1 119.9(11) . . ?
C2 C1 N1 122.1(16) . . ?
C2 C1 H1 119.0 . . ?
N1 C1 H1 119.0 . . ?
C1 C2 C3 120.9(14) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 115.7(15) . . ?
C2 C3 C6 122.5(12) . . ?
C4 C3 C6 121.7(14) . . ?
C3 C4 C5 121.5(17) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
N1 C5 C4 120.0(14) . . ?
N1 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C10 120.0 . . ?
C7 C6 C3 120.6(9) . . ?
C10 C6 C3 119.2(8) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 N2 120.0 . . ?
C7 C8 H8 120.0 . . ?
N2 C8 H8 120.0 . . ?
C8 N2 C9 120.0 . . ?
C8 N2 Cd3 121.9(5) . 1_556 ?
C9 N2 Cd3 116.4(5) . 1_556 ?
C10 C9 N2 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C9 H9 120.0 . . ?
C9 C10 C6 120.0 . . ?
C9 C10 H10 120.0 . . ?
C6 C10 H10 120.0 . . ?
O2 C11 O1 120.6(12) . . ?
O2 C11 C12 121.6(12) . . ?
O1 C11 C12 117.7(13) . . ?
O2 C11 Cd1 61.5(6) . . ?
O1 C11 Cd1 59.2(7) . . ?
C12 C11 Cd1 172.7(9) . . ?
C13 C12 C17 119.4(11) . . ?
C13 C12 C11 122.0(12) . . ?
C17 C12 C11 118.6(12) . . ?
C12 C13 C14 122.3(13) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C15 121.2(15) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 116.8(13) . . ?
C14 C15 C32 123.4(15) . . ?
C16 C15 C32 119.8(13) . . ?
C17 C16 C15 119.8(14) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C12 C17 C16 120.5(14) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
O4 C18 O3 118.1(12) . . ?
O4 C18 C19 121.9(12) . . ?
O3 C18 C19 120.0(12) . . ?
O4 C18 Cd1 58.5(7) . 1_545 ?
O3 C18 Cd1 59.7(7) . 1_545 ?
C19 C18 Cd1 178.0(12) . 1_545 ?
C24 C19 C20 116.4(12) . . ?
C24 C19 C18 120.0(12) . . ?
C20 C19 C18 123.6(12) . . ?
C21 C20 C19 120.4(13) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 122.9(13) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C23 117.8(12) . . ?
C21 C22 C34 122.4(12) . . ?
C23 C22 C34 119.9(12) . . ?
C24 C23 C22 119.8(13) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 122.3(13) . . ?
C23 C24 H24 118.8 . . ?
C19 C24 H24 118.8 . . ?
O5 C25 O6 124.9(12) . . ?
O5 C25 C26 118.6(12) . . ?
O6 C25 C26 116.5(12) . . ?
C27 C26 C31 119.1(12) . . ?
C27 C26 C25 121.4(12) . . ?
C31 C26 C25 119.4(12) . . ?
C26 C27 C28 121.2(14) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 119.8(14) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 119.6(12) . . ?
C28 C29 C36 121.8(13) . . ?
C30 C29 C36 118.1(13) . . ?
C31 C30 C29 120.2(14) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C26 119.9(13) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C33 C32 C37 118.8(11) . . ?
C33 C32 C15 118.7(11) . . ?
C37 C32 C15 122.5(12) . . ?
C32 C33 C34 120.9(11) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 117.9(12) . . ?
C35 C34 C22 121.5(12) . . ?
C33 C34 C22 120.6(11) . . ?
C36 C35 C34 122.4(13) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C37 C36 C35 118.3(11) . . ?
C37 C36 C29 118.2(12) . . ?
C35 C36 C29 123.5(13) . . ?
C36 C37 C32 121.8(12) . . ?
C36 C37 H37 119.1 . . ?
C32 C37 H37 119.1 . . ?
O8 C38 O7 119.5(13) . . ?
O8 C38 C39 121.4(14) . . ?
O7 C38 C39 119.1(14) . . ?
O8 C38 Cd3 57.7(7) . . ?
O7 C38 Cd3 62.3(7) . . ?
C39 C38 Cd3 171.6(10) . . ?
C40 C39 C44 116.8(12) . . ?
C40 C39 C38 120.4(13) . . ?
C44 C39 C38 122.8(13) . . ?
C41 C40 C39 121.4(14) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C40 C41 C42 120.7(14) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C43 C42 C41 117.9(12) . . ?
C43 C42 C59 123.5(13) . . ?
C41 C42 C59 118.5(11) . . ?
C44 C43 C42 121.5(13) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C39 121.6(14) . . ?
C43 C44 H44 119.2 . . ?
C39 C44 H44 119.2 . . ?
C45 O9 Cd3 96.0(15) . 1_565 ?
C45 O10 Cd3 94.7(17) . 1_565 ?
O10 C45 O9 116(2) . . ?
O10 C45 C46 127(3) . . ?
O9 C45 C46 115(2) . . ?
O10 C45 Cd3 59.4(13) . 1_565 ?
O9 C45 Cd3 57.4(13) . 1_565 ?
C46 C45 Cd3 172(3) . 1_565 ?
C47 C46 C51 120.0 . . ?
C47 C46 C45 113.8(17) . . ?
C51 C46 C45 126.2(17) . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 C61 118.6(13) . . ?
C48 C49 C61 121.4(13) . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
O9A C45A C46A 124(4) . . ?
O9A C45A O10A 114(5) . . ?
C46A C45A O10A 101(5) . . ?
C47A C46A C51A 120.0 . . ?
C47A C46A C45A 136(4) . . ?
C51A C46A C45A 104(4) . . ?
C46A C47A C48A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C48A C49A C50A 120.0 . . ?
C48A C49A C61 120(3) . . ?
C50A C49A C61 120(3) . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C50A C51A C46A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C46A C51A H51A 120.0 . . ?
O12 C52 O11 127.0(13) . . ?
O12 C52 C53 116.5(12) . . ?
O11 C52 C53 116.1(11) . . ?
C58 C53 C54 117.0(13) . . ?
C58 C53 C52 121.6(12) . . ?
C54 C53 C52 121.3(12) . . ?
C55 C54 C53 122.1(13) . . ?
C55 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
C54 C55 C56 120.2(12) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C57 115.6(12) . . ?
C55 C56 C63 121.0(11) . . ?
C57 C56 C63 123.0(11) . . ?
C58 C57 C56 122.6(12) . . ?
C58 C57 H57 118.7 . . ?
C56 C57 H57 118.7 . . ?
C53 C58 C57 122.1(12) . . ?
C53 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C64 C59 C60 118.2(13) . . ?
C64 C59 C42 122.0(12) . . ?
C60 C59 C42 119.8(12) . . ?
C59 C60 C61 123.2(13) . . ?
C59 C60 H60 118.4 . . ?
C61 C60 H60 118.4 . . ?
C62 C61 C60 118.1(12) . . ?
C62 C61 C49 121.5(13) . . ?
C60 C61 C49 120.3(13) . . ?
C62 C61 C49A 121.7(19) . . ?
C60 C61 C49A 120.0(19) . . ?
C61 C62 C63 121.1(11) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C62 C63 C64 118.1(11) . . ?
C62 C63 C56 120.9(10) . . ?
C64 C63 C56 120.9(11) . . ?
C59 C64 C63 121.3(12) . . ?
C59 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C65 N3 C69 120.0 . . ?
N3 C65 C66 120.0 . . ?
N3 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C70 117.9(15) . . ?
C66 C67 C70 121.9(15) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 N3 120.0 . . ?
C68 C69 H69 120.0 . . ?
N3 C69 H69 120.0 . . ?
C71 C70 C74 120.0 . . ?
C71 C70 C67 120.3(14) . . ?
C74 C70 C67 119.6(14) . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 N4 120.0 . . ?
C71 C72 H72 120.0 . . ?
N4 C72 H72 120.0 . . ?
C72 N4 C73 120.0 . . ?
C74 C73 N4 120.0 . . ?
C74 C73 H73 120.0 . . ?
N4 C73 H73 120.0 . . ?
C73 C74 C70 120.0 . . ?
C73 C74 H74 120.0 . . ?
C70 C74 H74 120.0 . . ?

_refine_diff_density_max         2.791
_refine_diff_density_min         -2.350
_refine_diff_density_rms         0.168


####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1854525'

_audit_update_record             
;
2018-07-09 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_publcif_datablock.id            {a1c55c2b-5e7c-4381-a746-8058f2deeaf4}

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H23 Cd1.13 Co0.38 N2 O6 S [+ solvent]'
_chemical_formula_sum            'C37 H23 Cd1.12 Co0.38 N2 O6 S'
_chemical_formula_weight         772.18

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'
Cd Cd -0.8075 1.2024 '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'
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'
S S 0.1246 0.1234 '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                   12.014(2)
_cell_length_b                   13.990(3)
_cell_length_c                   14.403(3)
_cell_angle_alpha                69.483(5)
_cell_angle_beta                 84.342(6)
_cell_angle_gamma                79.643(5)
_cell_volume                     2228.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.96
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             774
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.766
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS (Program for Scaling and Correction of Area Detector
 Data), version 2008/1; University of Göttingen: Göttingen, Germany, 2008.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            32082
_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.773
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7838
_reflns_number_gt                4426
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker D8 Quest'
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_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)+(0.1368P)²+8.9869P] 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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0101(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7838
_refine_ls_number_parameters     431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.0979
_refine_ls_wR_factor_ref         0.2980
_refine_ls_wR_factor_gt          0.2483
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cd1 Cd 0.07966(7) 1.19036(5) 0.12266(6) 0.0510(3) Uani 0.75 1 d . . P . .
Co1 Co 0.07966(7) 1.19036(5) 0.12266(6) 0.0510(3) Uani 0.25 1 d . . P . .
Cd2 Cd 0.000000 1.000000 0.000000 0.0557(4) Uani 0.75 2 d S . P . .
Co2 Co 0.000000 1.000000 0.000000 0.0557(4) Uani 0.25 2 d S . P . .
S1 S 0.3927(2) 1.5718(2) 0.0514(2) 0.0616(7) Uani 1 1 d . . . . .
O1 O 0.2048(8) 1.0545(6) 0.1902(6) 0.078(2) Uani 1 1 d . . . . .
O2 O 0.0526(7) 1.0075(5) 0.1533(5) 0.068(2) Uani 1 1 d . . . . .
O3 O 0.9791(7) 0.2030(7) 0.2670(6) 0.096(3) Uani 1 1 d . . . . .
O4 O 0.9124(6) 0.2899(5) 0.1237(5) 0.0596(18) Uani 1 1 d . . . . .
O5 O 0.1285(7) 0.0894(5) 0.9188(6) 0.073(2) Uani 1 1 d . . . . .
O6 O 0.1122(6) 0.2290(5) 0.9628(5) 0.0577(18) Uani 1 1 d . . . . .
N1 N 0.1882(7) 1.3117(6) 0.1103(6) 0.055(2) Uani 1 1 d . . . . .
N2 N 0.1340(8) 1.8597(6) 0.0166(6) 0.059(2) Uani 1 1 d . . . . .
C1 C 0.1501(10) 0.9883(9) 0.1940(8) 0.064(3) Uani 1 1 d . . . . .
C2 C 0.1962(10) 0.8777(8) 0.2465(8) 0.064(3) Uani 1 1 d . . . . .
C3 C 0.3151(10) 0.8490(8) 0.2445(8) 0.063(3) Uani 1 1 d . . . . .
H3 H 0.361867 0.899467 0.210089 0.075 Uiso 1 1 calc R U . . .
C4 C 0.3645(11) 0.7466(8) 0.2928(7) 0.068(3) Uani 1 1 d . . . . .
H4 H 0.444445 0.727175 0.291809 0.082 Uiso 1 1 calc R U . . .
C5 C 0.2928(10) 0.6728(7) 0.3432(7) 0.059(3) Uani 1 1 d . . . . .
C6 C 0.1791(10) 0.7046(7) 0.3457(7) 0.063(3) Uani 1 1 d . . . . .
H6 H 0.132043 0.655326 0.382772 0.075 Uiso 1 1 calc R U . . .
C7 C 0.1294(11) 0.8026(8) 0.2984(8) 0.069(3) Uani 1 1 d . . . . .
H7 H 0.049235 0.820147 0.300519 0.083 Uiso 1 1 calc R U . . .
C8 C 0.9019(9) 0.2624(7) 0.2159(7) 0.051(2) Uani 1 1 d . . . . .
C9 C 0.7960(8) 0.3013(7) 0.2630(6) 0.045(2) Uani 1 1 d . . . . .
C10 C 0.7800(9) 0.2681(8) 0.3663(8) 0.066(3) Uani 1 1 d . . . . .
H10 H 0.837651 0.221268 0.407183 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6800(9) 0.3037(7) 0.4091(7) 0.059(3) Uani 1 1 d . . . . .
H11 H 0.668629 0.277971 0.479171 0.071 Uiso 1 1 calc R U . . .
C12 C 0.5967(8) 0.3755(7) 0.3524(6) 0.045(2) Uani 1 1 d . . . . .
C13 C 0.6148(9) 0.4057(7) 0.2500(7) 0.051(2) Uani 1 1 d . . . . .
H13 H 0.557488 0.452350 0.208591 0.062 Uiso 1 1 calc R U . . .
C14 C 0.7126(9) 0.3701(7) 0.2073(7) 0.051(2) Uani 1 1 d . . . . .
H14 H 0.722443 0.394045 0.137021 0.061 Uiso 1 1 calc R U . . .
C15 C 0.1435(8) 0.1813(7) 0.9047(7) 0.054(3) Uani 1 1 d . . . . .
C16 C 0.2003(8) 0.2343(7) 0.8089(7) 0.047(2) Uani 1 1 d . . . . .
C17 C 0.2181(9) 0.3367(7) 0.7900(7) 0.056(3) Uani 1 1 d . . . . .
H17 H 0.197220 0.368496 0.838883 0.067 Uiso 1 1 calc R U . . .
C18 C 0.2669(9) 0.3909(8) 0.6981(7) 0.061(3) Uani 1 1 d . . . . .
H18 H 0.276218 0.460577 0.684266 0.073 Uiso 1 1 calc R U . . .
C19 C 0.3009(8) 0.3451(7) 0.6287(7) 0.053(2) Uani 1 1 d . . . . .
C20 C 0.2884(10) 0.2408(7) 0.6499(8) 0.064(3) Uani 1 1 d . . . . .
H20 H 0.315589 0.206596 0.603693 0.077 Uiso 1 1 calc R U . . .
C21 C 0.2361(9) 0.1897(8) 0.7388(8) 0.067(3) Uani 1 1 d . . . . .
H21 H 0.224612 0.120730 0.751474 0.080 Uiso 1 1 calc R U . . .
C22 C 0.3482(9) 0.5632(8) 0.3942(7) 0.057(3) Uani 1 1 d . . . . .
C23 C 0.4407(9) 0.5191(7) 0.3511(7) 0.055(3) Uani 1 1 d . . . . .
H23 H 0.469304 0.557593 0.287666 0.066 Uiso 1 1 calc R U . . .
C24 C 0.4927(8) 0.4190(7) 0.3990(6) 0.046(2) Uani 1 1 d . . . . .
C25 C 0.4462(9) 0.3626(7) 0.4873(6) 0.050(2) Uani 1 1 d . . . . .
H25 H 0.479457 0.292871 0.518863 0.060 Uiso 1 1 calc R U . . .
C26 C 0.3518(8) 0.4041(7) 0.5323(7) 0.051(2) Uani 1 1 d . . . . .
C27 C 0.3012(9) 0.5051(7) 0.4832(7) 0.054(2) Uani 1 1 d . . . . .
H27 H 0.234370 0.534196 0.510840 0.064 Uiso 1 1 calc R U . . .
C28 C 0.1417(10) 1.4119(7) 0.0693(7) 0.059(3) Uani 1 1 d . . . . .
H28 H 0.064327 1.425398 0.053003 0.071 Uiso 1 1 calc R U . . .
C29 C 0.1945(9) 1.4937(7) 0.0495(7) 0.054(3) Uani 1 1 d . . . . .
H29 H 0.156474 1.561978 0.019227 0.065 Uiso 1 1 calc R U . . .
C30 C 0.3079(9) 1.4750(7) 0.0749(7) 0.055(3) Uani 1 1 d . . . . .
C31 C 0.3582(9) 1.3721(8) 0.1176(8) 0.063(3) Uani 1 1 d . . . . .
H31 H 0.435115 1.355603 0.135452 0.075 Uiso 1 1 calc R U . . .
C32 C 0.2933(10) 1.2943(8) 0.1333(8) 0.063(3) Uani 1 1 d . . . . .
H32 H 0.328113 1.224600 0.162515 0.076 Uiso 1 1 calc R U . . .
C33 C 0.2884(9) 1.6838(8) 0.0387(8) 0.058(3) Uani 1 1 d . . . . .
C34 C 0.2047(9) 1.6852(8) 0.1094(7) 0.055(3) Uani 1 1 d . . . . .
H34 H 0.200275 1.626778 0.167767 0.066 Uiso 1 1 calc R U . . .
C35 C 0.1286(9) 1.7717(7) 0.0942(7) 0.054(3) Uani 1 1 d . . . . .
H35 H 0.067021 1.770848 0.141079 0.065 Uiso 1 1 calc R U . . .
C36 C 0.2148(10) 1.8583(8) -0.0490(8) 0.066(3) Uani 1 1 d . . . . .
H36 H 0.218116 1.918553 -0.105754 0.080 Uiso 1 1 calc R U . . .
C37 C 0.2980(9) 1.7717(8) -0.0403(8) 0.059(3) Uani 1 1 d . . . . .
H37 H 0.359087 1.774091 -0.087863 0.071 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
Cd1 O6 2.184(7) 1_564 ?
Cd1 O1 2.188(8) . ?
Cd1 O4 2.231(7) 1_465 ?
Cd1 N1 2.270(9) . ?
Cd1 O3 2.345(8) 1_465 ?
Cd1 O2 2.515(7) . ?
Cd1 C8 2.644(10) 1_465 ?
Cd1 C1 2.653(11) . ?
Cd2 O5 2.152(7) 2_566 ?
Cd2 O5 2.152(7) 1_564 ?
Cd2 N2 2.261(8) 2_585 ?
Cd2 N2 2.261(8) 1_545 ?
Cd2 O2 2.397(8) . ?
Cd2 O2 2.397(8) 2_575 ?
S1 C30 1.759(11) . ?
S1 C33 1.788(11) . ?
O1 C1 1.212(14) . ?
O2 C1 1.303(13) . ?
O3 C8 1.233(12) . ?
O4 C8 1.247(11) . ?
O5 C15 1.273(12) . ?
O6 C15 1.236(11) . ?
N1 C32 1.296(13) . ?
N1 C28 1.352(12) . ?
N2 C36 1.290(13) . ?
N2 C35 1.348(12) . ?
C1 C2 1.493(14) . ?
C2 C7 1.393(15) . ?
C2 C3 1.413(15) . ?
C3 C4 1.402(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.416(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.359(14) . ?
C5 C22 1.508(13) . ?
C6 C7 1.354(14) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.487(13) . ?
C9 C14 1.358(13) . ?
C9 C10 1.400(13) . ?
C10 C11 1.387(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(12) . ?
C12 C24 1.493(12) . ?
C13 C14 1.368(13) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.483(12) . ?
C16 C21 1.361(14) . ?
C16 C17 1.413(13) . ?
C17 C18 1.404(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.360(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.415(13) . ?
C19 C26 1.481(13) . ?
C20 C21 1.381(13) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.374(13) . ?
C22 C27 1.383(13) . ?
C23 C24 1.385(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(12) . ?
C25 C26 1.387(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.339(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(13) . ?
C31 C32 1.393(15) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.361(14) . ?
C33 C37 1.366(14) . ?
C34 C35 1.343(14) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.402(14) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?

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
O6 Cd1 O1 105.2(3) 1_564 . ?
O6 Cd1 O4 99.8(2) 1_564 1_465 ?
O1 Cd1 O4 152.2(3) . 1_465 ?
O6 Cd1 N1 85.6(3) 1_564 . ?
O1 Cd1 N1 97.3(3) . . ?
O4 Cd1 N1 96.7(3) 1_465 . ?
O6 Cd1 O3 155.5(3) 1_564 1_465 ?
O1 Cd1 O3 99.0(3) . 1_465 ?
O4 Cd1 O3 55.8(3) 1_465 1_465 ?
N1 Cd1 O3 94.9(3) . 1_465 ?
O6 Cd1 O2 95.2(2) 1_564 . ?
O1 Cd1 O2 55.8(3) . . ?
O4 Cd1 O2 110.3(3) 1_465 . ?
N1 Cd1 O2 152.4(3) . . ?
O3 Cd1 O2 95.4(3) 1_465 . ?
O6 Cd1 C8 127.8(3) 1_564 1_465 ?
O1 Cd1 C8 125.7(3) . 1_465 ?
O4 Cd1 C8 28.0(3) 1_465 1_465 ?
N1 Cd1 C8 97.5(3) . 1_465 ?
O3 Cd1 C8 27.8(3) 1_465 1_465 ?
O2 Cd1 C8 103.5(3) . 1_465 ?
O6 Cd1 C1 103.6(3) 1_564 . ?
O1 Cd1 C1 26.9(3) . . ?
O4 Cd1 C1 133.9(3) 1_465 . ?
N1 Cd1 C1 124.1(4) . . ?
O3 Cd1 C1 96.4(3) 1_465 . ?
O2 Cd1 C1 29.1(3) . . ?
C8 Cd1 C1 116.3(3) 1_465 . ?
O5 Cd2 O5 180.0(3) 2_566 1_564 ?
O5 Cd2 N2 86.2(3) 2_566 2_585 ?
O5 Cd2 N2 93.8(3) 1_564 2_585 ?
O5 Cd2 N2 93.8(3) 2_566 1_545 ?
O5 Cd2 N2 86.2(3) 1_564 1_545 ?
N2 Cd2 N2 180.0 2_585 1_545 ?
O5 Cd2 O2 88.7(3) 2_566 . ?
O5 Cd2 O2 91.3(3) 1_564 . ?
N2 Cd2 O2 90.0(3) 2_585 . ?
N2 Cd2 O2 90.0(3) 1_545 . ?
O5 Cd2 O2 91.3(3) 2_566 2_575 ?
O5 Cd2 O2 88.7(3) 1_564 2_575 ?
N2 Cd2 O2 90.0(3) 2_585 2_575 ?
N2 Cd2 O2 90.0(3) 1_545 2_575 ?
O2 Cd2 O2 180.00(9) . 2_575 ?
C30 S1 C33 101.7(5) . . ?
C1 O1 Cd1 98.5(7) . . ?
C1 O2 Cd2 132.4(7) . . ?
C1 O2 Cd1 81.3(7) . . ?
Cd2 O2 Cd1 107.4(3) . . ?
C8 O3 Cd1 89.7(6) . 1_645 ?
C8 O4 Cd1 94.7(6) . 1_645 ?
C15 O5 Cd2 132.6(6) . 1_546 ?
C15 O6 Cd1 136.7(6) . 1_546 ?
C32 N1 C28 116.4(9) . . ?
C32 N1 Cd1 126.1(7) . . ?
C28 N1 Cd1 117.3(7) . . ?
C36 N2 C35 117.3(9) . . ?
C36 N2 Cd2 122.1(7) . 1_565 ?
C35 N2 Cd2 120.6(7) . 1_565 ?
O1 C1 O2 123.9(10) . . ?
O1 C1 C2 119.1(11) . . ?
O2 C1 C2 117.0(11) . . ?
O1 C1 Cd1 54.7(6) . . ?
O2 C1 Cd1 69.6(6) . . ?
C2 C1 Cd1 171.5(9) . . ?
C7 C2 C3 118.7(10) . . ?
C7 C2 C1 124.0(10) . . ?
C3 C2 C1 117.3(10) . . ?
C4 C3 C2 120.5(9) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 118.6(11) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 118.8(10) . . ?
C6 C5 C22 123.6(9) . . ?
C4 C5 C22 117.5(10) . . ?
C7 C6 C5 123.6(11) . . ?
C7 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C6 C7 C2 119.7(11) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
O3 C8 O4 119.7(9) . . ?
O3 C8 C9 120.8(9) . . ?
O4 C8 C9 119.5(8) . . ?
O3 C8 Cd1 62.5(5) . 1_645 ?
O4 C8 Cd1 57.3(5) . 1_645 ?
C9 C8 Cd1 175.4(7) . 1_645 ?
C14 C9 C10 118.1(9) . . ?
C14 C9 C8 121.2(8) . . ?
C10 C9 C8 120.7(8) . . ?
C11 C10 C9 120.0(9) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 121.6(9) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 116.7(8) . . ?
C11 C12 C24 121.5(8) . . ?
C13 C12 C24 121.8(8) . . ?
C14 C13 C12 121.9(9) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C9 C14 C13 121.5(9) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
O6 C15 O5 125.2(9) . . ?
O6 C15 C16 118.8(9) . . ?
O5 C15 C16 115.9(9) . . ?
C21 C16 C17 118.6(8) . . ?
C21 C16 C15 123.7(9) . . ?
C17 C16 C15 117.7(9) . . ?
C18 C17 C16 119.3(9) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 121.1(9) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.5(9) . . ?
C18 C19 C26 120.0(9) . . ?
C20 C19 C26 120.5(9) . . ?
C21 C20 C19 118.9(10) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C16 C21 C20 122.5(10) . . ?
C16 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C23 C22 C27 119.9(9) . . ?
C23 C22 C5 120.9(8) . . ?
C27 C22 C5 119.1(9) . . ?
C22 C23 C24 120.8(8) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 118.7(9) . . ?
C25 C24 C12 121.9(8) . . ?
C23 C24 C12 119.3(8) . . ?
C24 C25 C26 122.0(9) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C27 118.3(8) . . ?
C25 C26 C19 123.0(8) . . ?
C27 C26 C19 118.7(8) . . ?
C22 C27 C26 120.1(9) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 N1 126.0(11) . . ?
C29 C28 H28 117.0 . . ?
N1 C28 H28 117.0 . . ?
C28 C29 C30 117.7(9) . . ?
C28 C29 H29 121.2 . . ?
C30 C29 H29 121.2 . . ?
C29 C30 C31 117.6(9) . . ?
C29 C30 S1 124.4(7) . . ?
C31 C30 S1 118.0(9) . . ?
C32 C31 C30 118.8(10) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
N1 C32 C31 123.6(10) . . ?
N1 C32 H32 118.2 . . ?
C31 C32 H32 118.2 . . ?
C34 C33 C37 119.6(10) . . ?
C34 C33 S1 121.4(8) . . ?
C37 C33 S1 118.9(8) . . ?
C35 C34 C33 118.0(10) . . ?
C35 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
C34 C35 N2 124.2(10) . . ?
C34 C35 H35 117.9 . . ?
N2 C35 H35 117.9 . . ?
N2 C36 C37 122.8(10) . . ?
N2 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
C33 C37 C36 117.8(9) . . ?
C33 C37 H37 121.1 . . ?
C36 C37 H37 121.1 . . ?

_refine_diff_density_max         1.450
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.150



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1854526'

_audit_update_record             
;
2018-07-09 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_publcif_datablock.id            {4a805750-8b7d-4908-a29b-8136dc5ed1fe}

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H23 Cd1.13 Co0.38 N2 O6 S2 [+ solvent]'
_chemical_formula_sum            'C37 H23 Cd1.12 Co0.38 N2 O6 S2'
_chemical_formula_weight         804.24

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'
S S 0.1246 0.1234 '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'
Cd Cd -0.8075 1.2024 '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                   13.029(3)
_cell_length_b                   16.264(3)
_cell_length_c                   16.856(4)
_cell_angle_alpha                116.369(5)
_cell_angle_beta                 105.982(5)
_cell_angle_gamma                98.879(5)
_cell_volume                     2913.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    248(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.46
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.917
_exptl_crystal_F_000             806
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.623
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS (Program for Scaling and Correction of Area Detector
 Data), version 2008/1; University of Göttingen: Göttingen, Germany, 2008.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      248(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            82345
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.319
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11044
_reflns_number_gt                6816
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker D8 Quest'
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_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)+(0.0800P)²+30.2676P] 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         11044
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0983
_refine_ls_wR_factor_ref         0.2578
_refine_ls_wR_factor_gt          0.2181
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cd1 Cd 0.21418(7) -0.09184(5) 0.28510(5) 0.0389(2) Uani 0.75 1 d . . P A 1
Co1 Co 0.21418(7) -0.09184(5) 0.28510(5) 0.0389(2) Uani 0.25 1 d . . P A 2
Cd2 Cd 0.500000 0.000000 0.500000 0.0356(3) Uani 0.75 2 d S . P B 1
Co2 Co 0.500000 0.000000 0.500000 0.0356(3) Uani 0.25 2 d S . P B 2
S1 S 0.6419(3) -0.0084(3) 0.1390(2) 0.0719(9) Uani 1 1 d . . . . .
S2 S 0.6694(3) -0.1350(3) 0.0677(2) 0.0826(11) Uani 1 1 d . . . . .
O1 O 0.2618(6) 0.0639(4) 0.3758(5) 0.0543(18) Uani 1 1 d . . . . .
O2 O 0.4115(5) 0.1026(4) 0.5025(4) 0.0437(15) Uani 1 1 d . . . . .
O3 O 0.2863(7) 0.9042(5) 1.1804(5) 0.065(2) Uani 1 1 d . . . . .
O4 O 0.1894(7) 0.7633(5) 1.1437(5) 0.0597(19) Uani 1 1 d . . . . .
O5 O 0.1611(6) 0.8498(5) 0.3736(5) 0.0563(18) Uani 1 1 d . . . . .
O6 O 0.3385(5) 0.8775(4) 0.3938(4) 0.0410(14) Uani 1 1 d . . . . .
N1 N 0.5381(6) -0.0128(4) 0.3731(5) 0.0378(17) Uani 1 1 d . . . . .
N2 N 1.0344(8) -0.1016(6) 0.2140(6) 0.055(2) Uani 1 1 d . . . . .
C1 C 0.3360(8) 0.1220(6) 0.4573(6) 0.0339(19) Uani 1 1 d . . . . .
C2 C 0.3350(8) 0.2237(6) 0.5045(6) 0.0342(19) Uani 1 1 d . . . . .
C3 C 0.2675(9) 0.2545(7) 0.4525(6) 0.050(2) Uani 1 1 d . . . . .
H3 H 0.221159 0.210570 0.387461 0.060 Uiso 1 1 calc R U . . .
C4 C 0.2672(10) 0.3483(7) 0.4944(7) 0.059(3) Uani 1 1 d . . . . .
H4 H 0.222851 0.368317 0.456646 0.070 Uiso 1 1 calc R U . . .
C5 C 0.3305(9) 0.4144(6) 0.5910(6) 0.045(2) Uani 1 1 d . . . . .
C6 C 0.3977(9) 0.3832(6) 0.6421(7) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.442879 0.426354 0.707583 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3998(8) 0.2895(6) 0.5987(7) 0.044(2) Uani 1 1 d . . . . .
H7 H 0.447459 0.270348 0.635290 0.052 Uiso 1 1 calc R U . . .
C8 C 0.2471(9) 0.8137(7) 1.1236(7) 0.051(3) Uani 1 1 d . . . . .
C9 C 0.2693(8) 0.7715(7) 1.0360(6) 0.046(2) Uani 1 1 d . . . . .
C10 C 0.2195(11) 0.6725(8) 0.9689(8) 0.064(3) Uani 1 1 d . . . . .
H10 H 0.174620 0.632201 0.981184 0.077 Uiso 1 1 calc R U . . .
C11 C 0.2368(10) 0.6343(7) 0.8839(7) 0.058(3) Uani 1 1 d . . . . .
H11 H 0.203936 0.567534 0.838814 0.070 Uiso 1 1 calc R U . . .
C12 C 0.3003(9) 0.6916(7) 0.8650(7) 0.047(2) Uani 1 1 d . . . . .
C13 C 0.3485(10) 0.7873(7) 0.9296(7) 0.058(3) Uani 1 1 d . . . . .
H13 H 0.392694 0.827174 0.916436 0.070 Uiso 1 1 calc R U . . .
C14 C 0.3329(9) 0.8266(7) 1.0146(7) 0.058(3) Uani 1 1 d . . . . .
H14 H 0.367109 0.893433 1.059077 0.070 Uiso 1 1 calc R U . . .
C15 C 0.2559(9) 0.8451(6) 0.4088(6) 0.039(2) Uani 1 1 d . . . . .
C16 C 0.2723(8) 0.7988(6) 0.4674(6) 0.036(2) Uani 1 1 d . . . . .
C17 C 0.2084(9) 0.8023(7) 0.5218(7) 0.047(2) Uani 1 1 d . . . . .
H17 H 0.155850 0.835944 0.522479 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2205(9) 0.7573(6) 0.5746(7) 0.046(2) Uani 1 1 d . . . . .
H18 H 0.176690 0.760902 0.611269 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2966(10) 0.7071(6) 0.5741(6) 0.049(3) Uani 1 1 d . . . . .
C20 C 0.3603(9) 0.7032(6) 0.5188(6) 0.045(2) Uani 1 1 d . . . . .
H20 H 0.411775 0.668425 0.516897 0.055 Uiso 1 1 calc R U . . .
C21 C 0.3491(8) 0.7490(6) 0.4674(6) 0.040(2) Uani 1 1 d . . . . .
H21 H 0.394013 0.746679 0.431750 0.048 Uiso 1 1 calc R U . . .
C22 C 0.3247(9) 0.5137(6) 0.6371(7) 0.045(2) Uani 1 1 d . . . . .
C23 C 0.3213(9) 0.5573(6) 0.7270(6) 0.046(2) Uani 1 1 d . . . . .
H23 H 0.325779 0.523950 0.760604 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3115(9) 0.6473(6) 0.7685(6) 0.045(2) Uani 1 1 d . . . . .
C25 C 0.3042(8) 0.6971(6) 0.7186(6) 0.044(2) Uani 1 1 d . . . . .
H25 H 0.297398 0.759435 0.746955 0.052 Uiso 1 1 calc R U . . .
C26 C 0.3070(9) 0.6555(6) 0.6280(7) 0.046(2) Uani 1 1 d . . . . .
C27 C 0.3198(9) 0.5650(6) 0.5905(6) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.325319 0.537045 0.530276 0.054 Uiso 1 1 calc R U . . .
C28 C 0.5863(11) -0.0731(7) 0.3322(7) 0.061(3) Uani 1 1 d . . . . .
H28 H 0.597656 -0.118135 0.351566 0.074 Uiso 1 1 calc R U . . .
C29 C 0.6232(11) -0.0756(8) 0.2598(8) 0.067(3) Uani 1 1 d . . . . .
H29 H 0.663455 -0.117246 0.235680 0.080 Uiso 1 1 calc R U . . .
C30 C 0.5989(8) -0.0168(7) 0.2269(7) 0.050(2) Uani 1 1 d . . . . .
C31 C 0.5433(8) 0.0442(7) 0.2658(6) 0.045(2) Uani 1 1 d . . . . .
H31 H 0.526485 0.086892 0.244502 0.055 Uiso 1 1 calc R U . . .
C32 C 0.5123(8) 0.0429(7) 0.3361(7) 0.046(2) Uani 1 1 d . . . . .
H32 H 0.470479 0.083079 0.360076 0.055 Uiso 1 1 calc R U . . .
C33 C 0.8125(10) -0.1165(9) 0.1285(8) 0.061(3) Uani 1 1 d . . . . .
C34 C 0.8808(10) -0.0383(10) 0.2095(10) 0.073(3) Uani 1 1 d . . . . .
H34 H 0.855566 0.014690 0.237287 0.088 Uiso 1 1 calc R U . . .
C35 C 0.9898(11) -0.0330(9) 0.2546(8) 0.081(4) Uani 1 1 d . . . . .
H35 H 1.034293 0.020855 0.316075 0.098 Uiso 1 1 calc R U . . .
C36 C 0.9607(12) -0.1808(8) 0.1281(14) 0.119(7) Uani 1 1 d . . . . .
H36 H 0.987628 -0.229999 0.093910 0.142 Uiso 1 1 calc R U . . .
C37 C 0.8516(11) -0.1904(10) 0.0912(8) 0.080(4) Uani 1 1 d . . . . .
H37 H 0.801368 -0.250152 0.037934 0.096 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
Cd1 O1 2.165(6) . ?
Cd1 O3 2.198(6) 1_544 ?
Cd1 N2 2.263(9) 1_455 ?
Cd1 O5 2.287(6) 1_545 ?
Cd1 O6 2.378(6) 1_545 ?
Cd1 O4 2.385(7) 1_544 ?
Cd1 C8 2.662(9) 1_544 ?
Cd1 C15 2.672(8) 1_545 ?
Co1 O1 2.165(6) . ?
Co1 O3 2.198(6) 1_544 ?
Co1 N2 2.263(9) 1_455 ?
Co1 O5 2.287(6) 1_545 ?
Co1 O6 2.378(6) 1_545 ?
Co1 O4 2.385(7) 1_544 ?
Cd2 O2 2.163(6) . ?
Cd2 O2 2.163(6) 2_656 ?
Cd2 O6 2.250(6) 2_666 ?
Cd2 O6 2.250(6) 1_545 ?
Cd2 N1 2.255(7) . ?
Cd2 N1 2.255(7) 2_656 ?
Co2 O2 2.163(6) . ?
Co2 O2 2.163(6) 2_656 ?
Co2 O6 2.250(6) 2_666 ?
Co2 O6 2.250(6) 1_545 ?
Co2 N1 2.255(7) . ?
Co2 N1 2.255(7) 2_656 ?
S1 C30 1.772(9) . ?
S1 S2 2.019(5) . ?
S2 C33 1.766(13) . ?
O1 C1 1.244(11) . ?
O2 C1 1.242(10) . ?
O3 C8 1.262(11) . ?
O4 C8 1.244(12) . ?
O5 C15 1.244(11) . ?
O6 C15 1.262(10) . ?
N1 C28 1.288(11) . ?
N1 C32 1.342(11) . ?
N2 C35 1.338(14) . ?
N2 C36 1.369(17) . ?
C1 C2 1.487(11) . ?
C2 C7 1.361(12) . ?
C2 C3 1.377(12) . ?
C3 C4 1.369(12) . ?
C3 H3 0.9400 . ?
C4 C5 1.386(13) . ?
C4 H4 0.9400 . ?
C5 C6 1.370(13) . ?
C5 C22 1.473(11) . ?
C6 C7 1.376(12) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C9 1.460(12) . ?
C9 C14 1.358(14) . ?
C9 C10 1.396(14) . ?
C10 C11 1.385(13) . ?
C10 H10 0.9400 . ?
C11 C12 1.351(13) . ?
C11 H11 0.9400 . ?
C12 C13 1.349(13) . ?
C12 C24 1.520(11) . ?
C13 C14 1.375(13) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C16 1.478(11) . ?
C16 C21 1.381(12) . ?
C16 C17 1.388(12) . ?
C17 C18 1.374(12) . ?
C17 H17 0.9400 . ?
C18 C19 1.378(13) . ?
C18 H18 0.9400 . ?
C19 C20 1.398(13) . ?
C19 C26 1.482(11) . ?
C20 C21 1.365(12) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C27 1.374(12) . ?
C22 C23 1.376(12) . ?
C23 C24 1.358(11) . ?
C23 H23 0.9400 . ?
C24 C25 1.399(12) . ?
C25 C26 1.383(12) . ?
C25 H25 0.9400 . ?
C26 C27 1.379(12) . ?
C27 H27 0.9400 . ?
C28 C29 1.416(14) . ?
C28 H28 0.9400 . ?
C29 C30 1.338(14) . ?
C29 H29 0.9400 . ?
C30 C31 1.359(13) . ?
C31 C32 1.361(12) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C33 C34 1.309(16) . ?
C33 C37 1.339(16) . ?
C34 C35 1.382(16) . ?
C34 H34 0.9400 . ?
C35 H35 0.9400 . ?
C36 C37 1.338(19) . ?
C36 H36 0.9400 . ?
C37 H37 0.9400 . ?

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
O1 Cd1 O3 98.5(3) . 1_544 ?
O1 Cd1 N2 91.3(3) . 1_455 ?
O3 Cd1 N2 102.4(3) 1_544 1_455 ?
O1 Cd1 O5 103.8(3) . 1_545 ?
O3 Cd1 O5 153.9(3) 1_544 1_545 ?
N2 Cd1 O5 90.5(3) 1_455 1_545 ?
O1 Cd1 O6 98.5(2) . 1_545 ?
O3 Cd1 O6 108.0(3) 1_544 1_545 ?
N2 Cd1 O6 146.2(3) 1_455 1_545 ?
O5 Cd1 O6 55.8(2) 1_545 1_545 ?
O1 Cd1 O4 153.9(2) . 1_544 ?
O3 Cd1 O4 55.9(2) 1_544 1_544 ?
N2 Cd1 O4 89.4(3) 1_455 1_544 ?
O5 Cd1 O4 102.3(3) 1_545 1_544 ?
O6 Cd1 O4 95.4(2) 1_545 1_544 ?
O1 Cd1 C8 126.4(3) . 1_544 ?
O3 Cd1 C8 28.1(3) 1_544 1_544 ?
N2 Cd1 C8 96.4(3) 1_455 1_544 ?
O5 Cd1 C8 128.9(3) 1_545 1_544 ?
O6 Cd1 C8 103.4(3) 1_545 1_544 ?
O4 Cd1 C8 27.8(3) 1_544 1_544 ?
O1 Cd1 C15 104.2(2) . 1_545 ?
O3 Cd1 C15 132.5(3) 1_544 1_545 ?
N2 Cd1 C15 118.0(3) 1_455 1_545 ?
O5 Cd1 C15 27.7(2) 1_545 1_545 ?
O6 Cd1 C15 28.2(2) 1_545 1_545 ?
O4 Cd1 C15 98.5(2) 1_544 1_545 ?
C8 Cd1 C15 117.9(3) 1_544 1_545 ?
O1 Co1 O3 98.5(3) . 1_544 ?
O1 Co1 N2 91.3(3) . 1_455 ?
O3 Co1 N2 102.4(3) 1_544 1_455 ?
O1 Co1 O5 103.8(3) . 1_545 ?
O3 Co1 O5 153.9(3) 1_544 1_545 ?
N2 Co1 O5 90.5(3) 1_455 1_545 ?
O1 Co1 O6 98.5(2) . 1_545 ?
O3 Co1 O6 108.0(3) 1_544 1_545 ?
N2 Co1 O6 146.2(3) 1_455 1_545 ?
O5 Co1 O6 55.8(2) 1_545 1_545 ?
O1 Co1 O4 153.9(2) . 1_544 ?
O3 Co1 O4 55.9(2) 1_544 1_544 ?
N2 Co1 O4 89.4(3) 1_455 1_544 ?
O5 Co1 O4 102.3(3) 1_545 1_544 ?
O6 Co1 O4 95.4(2) 1_545 1_544 ?
O2 Cd2 O2 180.0(4) . 2_656 ?
O2 Cd2 O6 90.4(2) . 2_666 ?
O2 Cd2 O6 89.6(2) 2_656 2_666 ?
O2 Cd2 O6 89.6(2) . 1_545 ?
O2 Cd2 O6 90.4(2) 2_656 1_545 ?
O6 Cd2 O6 180.0 2_666 1_545 ?
O2 Cd2 N1 93.2(2) . . ?
O2 Cd2 N1 86.8(2) 2_656 . ?
O6 Cd2 N1 92.6(2) 2_666 . ?
O6 Cd2 N1 87.4(2) 1_545 . ?
O2 Cd2 N1 86.8(2) . 2_656 ?
O2 Cd2 N1 93.2(2) 2_656 2_656 ?
O6 Cd2 N1 87.4(2) 2_666 2_656 ?
O6 Cd2 N1 92.6(2) 1_545 2_656 ?
N1 Cd2 N1 180.0 . 2_656 ?
O2 Co2 O2 180.0(4) . 2_656 ?
O2 Co2 O6 90.4(2) . 2_666 ?
O2 Co2 O6 89.6(2) 2_656 2_666 ?
O2 Co2 O6 89.6(2) . 1_545 ?
O2 Co2 O6 90.4(2) 2_656 1_545 ?
O6 Co2 O6 180.0 2_666 1_545 ?
O2 Co2 N1 93.2(2) . . ?
O2 Co2 N1 86.8(2) 2_656 . ?
O6 Co2 N1 92.6(2) 2_666 . ?
O6 Co2 N1 87.4(2) 1_545 . ?
O2 Co2 N1 86.8(2) . 2_656 ?
O2 Co2 N1 93.2(2) 2_656 2_656 ?
O6 Co2 N1 87.4(2) 2_666 2_656 ?
O6 Co2 N1 92.6(2) 1_545 2_656 ?
N1 Co2 N1 180.0 . 2_656 ?
C30 S1 S2 104.9(4) . . ?
C33 S2 S1 106.4(4) . . ?
C1 O1 Cd1 131.9(6) . . ?
C1 O1 Co1 131.9(6) . . ?
C1 O2 Cd2 147.5(6) . . ?
C1 O2 Co2 147.5(6) . . ?
C8 O3 Cd1 96.8(6) . 1_566 ?
C8 O4 Cd1 88.6(6) . 1_566 ?
C15 O5 Cd1 93.6(5) . 1_565 ?
C15 O6 Cd2 128.8(5) . 1_565 ?
C15 O6 Cd1 89.0(5) . 1_565 ?
Cd2 O6 Cd1 115.1(2) 1_565 1_565 ?
C28 N1 C32 116.1(8) . . ?
C28 N1 Co2 122.3(6) . . ?
C32 N1 Co2 121.6(6) . . ?
C28 N1 Cd2 122.3(6) . . ?
C32 N1 Cd2 121.6(6) . . ?
C35 N2 C36 114.6(10) . . ?
C35 N2 Cd1 122.9(7) . 1_655 ?
C36 N2 Cd1 122.4(8) . 1_655 ?
O2 C1 O1 125.6(8) . . ?
O2 C1 C2 117.0(8) . . ?
O1 C1 C2 117.4(8) . . ?
C7 C2 C3 117.5(8) . . ?
C7 C2 C1 122.5(8) . . ?
C3 C2 C1 120.0(8) . . ?
C4 C3 C2 120.8(9) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.6(9) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 117.1(8) . . ?
C6 C5 C22 121.4(8) . . ?
C4 C5 C22 121.4(8) . . ?
C5 C6 C7 120.7(9) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 122.2(9) . . ?
C2 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
O4 C8 O3 118.7(8) . . ?
O4 C8 C9 122.1(9) . . ?
O3 C8 C9 119.2(9) . . ?
O4 C8 Cd1 63.6(5) . 1_566 ?
O3 C8 Cd1 55.1(5) . 1_566 ?
C9 C8 Cd1 174.1(7) . 1_566 ?
C14 C9 C10 118.0(9) . . ?
C14 C9 C8 121.9(9) . . ?
C10 C9 C8 119.9(9) . . ?
C11 C10 C9 119.3(10) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 120.9(9) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 120.0(8) . . ?
C13 C12 C24 121.0(8) . . ?
C11 C12 C24 119.0(8) . . ?
C12 C13 C14 120.0(9) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 121.7(9) . . ?
C9 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
O5 C15 O6 121.3(8) . . ?
O5 C15 C16 119.8(8) . . ?
O6 C15 C16 118.9(9) . . ?
O5 C15 Cd1 58.7(4) . 1_565 ?
O6 C15 Cd1 62.9(4) . 1_565 ?
C16 C15 Cd1 173.4(6) . 1_565 ?
C21 C16 C17 118.5(8) . . ?
C21 C16 C15 120.9(8) . . ?
C17 C16 C15 120.5(8) . . ?
C18 C17 C16 121.2(9) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.3(8) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 118.4(8) . . ?
C18 C19 C26 120.5(8) . . ?
C20 C19 C26 121.1(8) . . ?
C21 C20 C19 121.2(8) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C16 120.4(8) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C27 C22 C23 117.7(8) . . ?
C27 C22 C5 120.9(8) . . ?
C23 C22 C5 121.4(7) . . ?
C24 C23 C22 121.8(7) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 119.4(8) . . ?
C23 C24 C12 120.9(7) . . ?
C25 C24 C12 119.6(7) . . ?
C26 C25 C24 120.5(7) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 117.6(8) . . ?
C27 C26 C19 121.8(8) . . ?
C25 C26 C19 120.6(8) . . ?
C22 C27 C26 123.0(8) . . ?
C22 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
N1 C28 C29 123.9(9) . . ?
N1 C28 H28 118.1 . . ?
C29 C28 H28 118.1 . . ?
C30 C29 C28 118.0(9) . . ?
C30 C29 H29 121.0 . . ?
C28 C29 H29 121.0 . . ?
C29 C30 C31 119.0(9) . . ?
C29 C30 S1 123.8(8) . . ?
C31 C30 S1 117.1(7) . . ?
C30 C31 C32 119.2(9) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
N1 C32 C31 123.5(9) . . ?
N1 C32 H32 118.2 . . ?
C31 C32 H32 118.2 . . ?
C34 C33 C37 118.0(12) . . ?
C34 C33 S2 124.8(9) . . ?
C37 C33 S2 117.1(10) . . ?
C33 C34 C35 120.5(11) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
N2 C35 C34 122.5(11) . . ?
N2 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C37 C36 N2 122.1(11) . . ?
C37 C36 H36 119.0 . . ?
N2 C36 H36 119.0 . . ?
C33 C37 C36 121.3(12) . . ?
C33 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?

_refine_diff_density_max         2.645
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.142



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
