# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_MZ-8-08_tBu_faces_a
_database_code_depnum_ccdc_archive 'CCDC 2294060'
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2023-09-10 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H29 Co F6 N4 O5 S'
_chemical_formula_weight         646.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.22710(10)
_cell_length_b                   26.3205(4)
_cell_length_c                   19.3546(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.8390(10)
_cell_angle_gamma                90
_cell_volume                     5698.95(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34244
_cell_measurement_theta_min      3.3470
_cell_measurement_theta_max      77.6670

_exptl_crystal_description       block
_exptl_crystal_colour            'intense red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             2656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    6.128
_shelx_estimated_absorpt_T_min   0.640
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            76340
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.951
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10817
_reflns_number_gt                9355
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²+3.9360P] 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         10817
_refine_ls_number_parameters     733
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_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
Co1 Co 0.24286(3) 0.47732(2) 0.35308(2) 0.02838(11) Uani 1 1 d . U . . .
Co2 Co 0.71700(4) 0.86327(2) 0.48168(2) 0.03080(11) Uani 1 1 d . U . . .
S1 S 0.48755(6) 0.60409(3) 0.40855(4) 0.04173(17) Uani 1 1 d . U . . .
S2 S 0.97131(7) 0.76859(3) 0.61552(4) 0.04642(19) Uani 1 1 d . U . . .
F1 F 0.17285(14) 0.39269(6) 0.27288(9) 0.0388(4) Uani 1 1 d . U . . .
N2 N 0.35719(18) 0.48764(8) 0.28793(11) 0.0295(4) Uani 1 1 d . U . . .
N3 N 0.1482(2) 0.61590(9) 0.37794(14) 0.0410(6) Uani 1 1 d . U . . .
H3 H 0.220900 0.623443 0.367569 0.049 Uiso 1 1 calc R U . . .
N4 N 0.55816(19) 0.47163(9) 0.31266(12) 0.0327(5) Uani 1 1 d . U . . .
H4 H 0.553154 0.499557 0.337254 0.039 Uiso 1 1 calc R U . . .
N5 N 0.68596(18) 0.85546(8) 0.57574(11) 0.0295(4) Uani 1 1 d . U . . .
N6 N 0.84976(18) 0.90038(8) 0.52165(12) 0.0323(5) Uani 1 1 d . U . . .
N7 N 0.6365(2) 0.78482(9) 0.63862(13) 0.0386(5) Uani 1 1 d . U . . .
H7 H 0.713170 0.785542 0.652556 0.046 Uiso 1 1 calc R U . . .
N8 N 1.04227(19) 0.88857(9) 0.49109(13) 0.0356(5) Uani 1 1 d . U . . .
H8 H 1.044139 0.866062 0.524787 0.043 Uiso 1 1 calc R U . . .
C1 C 0.2362(2) 0.55817(11) 0.26430(14) 0.0338(6) Uani 1 1 d . U . . .
F2 F 0.13196(14) 0.46262(6) 0.21885(8) 0.0390(4) Uani 1 1 d . U . . .
O2 O 0.44391(17) 0.41610(8) 0.24418(11) 0.0409(5) Uani 1 1 d . U . . .
C2 C 0.2057(3) 0.60259(12) 0.22336(16) 0.0414(7) Uani 1 1 d . U . . .
H2 H 0.141635 0.623955 0.234227 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1751(4) 0.69552(15) 0.4380(2) 0.0681(11) Uani 1 1 d . U . . .
H11A H 0.139520 0.720615 0.467539 0.102 Uiso 1 1 calc R U . . .
H11B H 0.194474 0.711787 0.394838 0.102 Uiso 1 1 calc R U . . .
H11C H 0.248187 0.681831 0.462376 0.102 Uiso 1 1 calc R U . . .
C12 C 0.4584(2) 0.45429(11) 0.27867(13) 0.0315(5) Uani 1 1 d . U . . .
C13 C 0.6768(2) 0.44733(14) 0.31205(18) 0.0475(8) Uani 1 1 d . U . . .
C14 C 0.7621(3) 0.47859(15) 0.36073(17) 0.0482(8) Uani 1 1 d . U . . .
H14A H 0.843151 0.464769 0.360677 0.072 Uiso 1 1 calc R U . . .
H14B H 0.736321 0.477101 0.407819 0.072 Uiso 1 1 calc R U . . .
H14C H 0.761618 0.513979 0.344964 0.072 Uiso 1 1 calc R U . . .
O1 O 0.00206(17) 0.55572(8) 0.35964(12) 0.0464(5) Uani 1 1 d . U . . .
C15 C 0.7136(3) 0.4506(2) 0.2377(2) 0.0896(18) Uani 1 1 d . U . . .
H15A H 0.793653 0.436086 0.235781 0.134 Uiso 1 1 calc R U . . .
H15B H 0.714313 0.486263 0.223093 0.134 Uiso 1 1 calc R U . . .
H15C H 0.656411 0.431585 0.206559 0.134 Uiso 1 1 calc R U . . .
C16 C 0.6713(4) 0.39437(16) 0.3388(3) 0.0854(16) Uani 1 1 d . U . . .
H16A H 0.750483 0.378654 0.339143 0.128 Uiso 1 1 calc R U . . .
H16B H 0.613762 0.374689 0.308733 0.128 Uiso 1 1 calc R U . . .
H16C H 0.646039 0.394944 0.386009 0.128 Uiso 1 1 calc R U . . .
C17 C 0.1984(3) 0.42104(12) 0.42089(15) 0.0416(7) Uani 1 1 d . U . . .
H17 H 0.148020 0.392612 0.410182 0.050 Uiso 1 1 calc R U . . .
C18 C 0.1613(3) 0.46907(13) 0.44304(15) 0.0442(7) Uani 1 1 d . U . . .
H18 H 0.081266 0.479117 0.448236 0.053 Uiso 1 1 calc R U . . .
C19 C 0.2651(3) 0.49992(13) 0.45628(14) 0.0431(7) Uani 1 1 d . U . . .
H19 H 0.266428 0.533983 0.472568 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3644(3) 0.47139(12) 0.44117(14) 0.0397(6) Uani 1 1 d . U . . .
H20 H 0.445195 0.482491 0.445845 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3232(3) 0.42252(12) 0.41741(14) 0.0388(6) Uani 1 1 d . U . . .
H21 H 0.371426 0.395821 0.402015 0.047 Uiso 1 1 calc R U . . .
C22 C 0.1391(2) 0.44151(11) 0.28310(15) 0.0343(6) Uani 1 1 d . U . . .
C23 C 0.7523(2) 0.88354(10) 0.61969(15) 0.0329(6) Uani 1 1 d . U . . .
C24 C 0.7413(3) 0.88923(12) 0.69228(16) 0.0430(7) Uani 1 1 d . U . . .
H24 H 0.679246 0.872641 0.714023 0.052 Uiso 1 1 calc R U . . .
C25 C 0.8219(3) 0.91897(14) 0.72916(18) 0.0515(8) Uani 1 1 d . U . . .
H25 H 0.817387 0.922167 0.777757 0.062 Uiso 1 1 calc R U . . .
C26 C 0.9149(3) 0.94609(13) 0.69684(18) 0.0477(8) Uani 1 1 d . U . . .
H26 H 0.967181 0.967635 0.724655 0.057 Uiso 1 1 calc R U . . .
C27 C 0.9297(2) 0.94185(11) 0.62941(17) 0.0396(6) Uani 1 1 d . U . . .
H27 H 0.992261 0.959490 0.609496 0.047 Uiso 1 1 calc R U . . .
C28 C 0.8487(2) 0.90994(10) 0.58779(15) 0.0324(6) Uani 1 1 d . U . . .
C29 C 0.5930(2) 0.82217(10) 0.59851(14) 0.0315(5) Uani 1 1 d . U . . .
C30 C 0.5645(3) 0.74175(12) 0.66169(17) 0.0458(7) Uani 1 1 d . U . . .
C31 C 0.5075(5) 0.71410(16) 0.5977(2) 0.0760(13) Uani 1 1 d . U . . .
H31A H 0.463529 0.684334 0.612276 0.114 Uiso 1 1 calc R U . . .
H31B H 0.570070 0.703143 0.568599 0.114 Uiso 1 1 calc R U . . .
H31C H 0.452279 0.737098 0.571155 0.114 Uiso 1 1 calc R U . . .
C32 C 0.4707(3) 0.76084(14) 0.70696(19) 0.0565(9) Uani 1 1 d . U . . .
H32A H 0.429041 0.731863 0.725665 0.085 Uiso 1 1 calc R U . . .
H32B H 0.413158 0.782140 0.679304 0.085 Uiso 1 1 calc R U . . .
H32C H 0.509197 0.780887 0.745261 0.085 Uiso 1 1 calc R U . . .
C33 C 0.6518(4) 0.70720(17) 0.7029(3) 0.0772(13) Uani 1 1 d . U . . .
H33A H 0.609143 0.677472 0.718767 0.116 Uiso 1 1 calc R U . . .
H33B H 0.688861 0.725665 0.743120 0.116 Uiso 1 1 calc R U . . .
H33C H 0.713814 0.696101 0.673543 0.116 Uiso 1 1 calc R U . . .
C34 C 0.9470(2) 0.91873(11) 0.48176(15) 0.0358(6) Uani 1 1 d . U . . .
C35 C 1.1466(2) 0.89070(12) 0.44759(17) 0.0412(7) Uani 1 1 d . U . . .
C36 C 1.2306(3) 0.84849(12) 0.47349(17) 0.0438(7) Uani 1 1 d . U . . .
H36A H 1.299745 0.847756 0.445786 0.066 Uiso 1 1 calc R U . . .
H36B H 1.188671 0.815840 0.469182 0.066 Uiso 1 1 calc R U . . .
H36C H 1.257789 0.854565 0.522237 0.066 Uiso 1 1 calc R U . . .
C37 C 1.2079(3) 0.94169(13) 0.4566(2) 0.0579(10) Uani 1 1 d . U . . .
H37A H 1.280732 0.941635 0.432084 0.087 Uiso 1 1 calc R U . . .
H37B H 1.228685 0.948047 0.506060 0.087 Uiso 1 1 calc R U . . .
H37C H 1.153931 0.968433 0.437585 0.087 Uiso 1 1 calc R U . . .
C38 C 1.1009(3) 0.88061(19) 0.37209(18) 0.0644(11) Uani 1 1 d . U . . .
H38A H 1.168499 0.880042 0.343236 0.097 Uiso 1 1 calc R U . . .
H38B H 1.045132 0.907582 0.355895 0.097 Uiso 1 1 calc R U . . .
H38C H 1.059684 0.847764 0.368801 0.097 Uiso 1 1 calc R U . . .
C39 C 0.6422(3) 0.84667(13) 0.38305(16) 0.0515(8) Uani 1 1 d . U . . .
H39 H 0.588520 0.867560 0.355108 0.062 Uiso 1 1 calc R U . . .
C40 C 0.6093(3) 0.80953(12) 0.43081(15) 0.0403(6) Uani 1 1 d . U . . .
H40 H 0.530561 0.801907 0.442090 0.048 Uiso 1 1 calc R U . . .
C41 C 0.7167(2) 0.78577(11) 0.45874(14) 0.0352(6) Uani 1 1 d . U . . .
H41 H 0.721536 0.758678 0.491288 0.042 Uiso 1 1 calc R U . . .
C42 C 0.8141(3) 0.80880(12) 0.43046(16) 0.0432(7) Uani 1 1 d . U . . .
H42 H 0.896017 0.800323 0.440365 0.052 Uiso 1 1 calc R U . . .
C43 C 0.7671(3) 0.84747(14) 0.38389(16) 0.0529(8) Uani 1 1 d . U . . .
H43 H 0.812672 0.869827 0.357999 0.063 Uiso 1 1 calc R U . . .
C44 C 0.6196(2) 0.92531(12) 0.47464(17) 0.0421(7) Uani 1 1 d . U . . .
C45 C 0.5909(3) 0.65679(13) 0.40667(16) 0.0469(7) Uani 1 1 d . U . . .
C46 C 1.0813(3) 0.73292(14) 0.6689(2) 0.0593(9) Uani 1 1 d . U . . .
F3 F 0.02366(13) 0.43850(7) 0.29912(9) 0.0445(4) Uani 1 1 d . U . . .
F4 F 0.50115(15) 0.91572(7) 0.46229(12) 0.0593(5) Uani 1 1 d . U . . .
F5 F 0.64813(17) 0.95601(7) 0.42288(11) 0.0565(5) Uani 1 1 d . U . . .
F6 F 0.62814(14) 0.95479(6) 0.53225(10) 0.0465(4) Uani 1 1 d . U . . .
F7 F 0.5337(2) 0.70047(8) 0.41264(13) 0.0731(7) Uani 1 1 d . U . . .
F8 F 0.6437(2) 0.65842(12) 0.34803(11) 0.0799(8) Uani 1 1 d . U . . .
F9 F 0.67701(17) 0.65426(8) 0.45854(10) 0.0579(5) Uani 1 1 d . U . . .
F10 F 1.0306(3) 0.69796(16) 0.7044(3) 0.174(2) Uani 1 1 d . U . . .
F11 F 1.1381(2) 0.76189(12) 0.71664(14) 0.0895(8) Uani 1 1 d . U . . .
F12 F 1.1623(3) 0.71276(14) 0.63380(18) 0.1208(13) Uani 1 1 d . U . . .
O3 O 0.48966(17) 0.82978(9) 0.57739(11) 0.0440(5) Uani 1 1 d . U . . .
O4 O 0.93085(18) 0.95546(8) 0.44436(12) 0.0477(5) Uani 1 1 d . U . . .
O5 O 0.40110(19) 0.61581(10) 0.35133(12) 0.0515(6) Uani 1 1 d . U . . .
O6 O 0.4435(2) 0.60669(10) 0.47573(12) 0.0559(6) Uani 1 1 d . U . . .
O7 O 0.5618(2) 0.56055(9) 0.39917(14) 0.0601(7) Uani 1 1 d . U . . .
O8 O 0.9122(4) 0.73088(18) 0.5727(2) 0.1330(19) Uani 1 1 d . U . . .
O9 O 0.8957(2) 0.78999(13) 0.66217(15) 0.0750(8) Uani 1 1 d . U . . .
O10 O 1.0421(3) 0.80377(19) 0.5850(3) 0.144(2) Uani 1 1 d . U . . .
N1 N 0.18726(19) 0.54182(8) 0.31914(11) 0.0318(5) Uani 1 1 d . U . . .
C3 C 0.2694(3) 0.61335(13) 0.16936(18) 0.0499(8) Uani 1 1 d . U . . .
H3A H 0.249761 0.642788 0.142371 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3664(3) 0.58162(13) 0.15125(16) 0.0482(8) Uani 1 1 d . U . . .
H4A H 0.408057 0.590631 0.112305 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4004(3) 0.53950(12) 0.18761(15) 0.0410(7) Uani 1 1 d . U . . .
H5 H 0.465308 0.519293 0.175075 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3355(2) 0.52623(10) 0.24571(14) 0.0329(6) Uani 1 1 d . U . . .
C7 C 0.1009(2) 0.57235(11) 0.35341(15) 0.0362(6) Uani 1 1 d . U . . .
C8 C 0.0872(3) 0.65282(13) 0.4216(2) 0.0528(8) Uani 1 1 d . U . . .
C9 C 0.0567(5) 0.62745(16) 0.4873(2) 0.0786(13) Uani 1 1 d . U . . .
H9A H 0.026169 0.652837 0.518356 0.118 Uiso 1 1 calc R U . . .
H9B H 0.128527 0.611508 0.510036 0.118 Uiso 1 1 calc R U . . .
H9C H -0.004487 0.601461 0.476340 0.118 Uiso 1 1 calc R U . . .
C10 C -0.0245(4) 0.67337(18) 0.3793(3) 0.0852(15) Uani 1 1 d . U . . .
H10A H -0.058828 0.701218 0.404771 0.128 Uiso 1 1 calc R U . . .
H10B H -0.083590 0.646093 0.371744 0.128 Uiso 1 1 calc R U . . .
H10C H -0.002380 0.685909 0.334466 0.128 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
Co1 N2 1.893(2) . ?
Co1 N1 1.907(2) . ?
Co1 C22 1.953(3) . ?
Co1 C18 2.046(3) . ?
Co1 C21 2.063(3) . ?
Co1 C17 2.068(3) . ?
Co1 C19 2.079(3) . ?
Co1 C20 2.098(3) . ?
Co2 N6 1.892(2) . ?
Co2 N5 1.893(2) . ?
Co2 C44 1.964(3) . ?
Co2 C40 2.057(3) . ?
Co2 C43 2.062(3) . ?
Co2 C39 2.066(3) . ?
Co2 C41 2.087(3) . ?
Co2 C42 2.100(3) . ?
S1 O6 1.431(3) . ?
S1 O7 1.437(2) . ?
S1 O5 1.443(2) . ?
S1 C45 1.811(3) . ?
S2 O10 1.385(3) . ?
S2 O9 1.408(3) . ?
S2 O8 1.421(4) . ?
S2 C46 1.805(3) . ?
F1 C22 1.359(3) . ?
N2 C6 1.313(4) . ?
N2 C12 1.459(3) . ?
N3 C7 1.334(4) . ?
N3 C8 1.491(4) . ?
N3 H3 0.8800 . ?
N4 C12 1.331(3) . ?
N4 C13 1.479(4) . ?
N4 H4 0.8800 . ?
N5 C23 1.311(3) . ?
N5 C29 1.459(3) . ?
N6 C28 1.306(4) . ?
N6 C34 1.471(3) . ?
N7 C29 1.321(4) . ?
N7 C30 1.483(4) . ?
N7 H7 0.8800 . ?
N8 C34 1.332(4) . ?
N8 C35 1.500(4) . ?
N8 H8 0.8800 . ?
C1 N1 1.309(4) . ?
C1 C2 1.438(4) . ?
C1 C6 1.465(4) . ?
F2 C22 1.358(3) . ?
O2 C12 1.210(3) . ?
C2 C3 1.346(5) . ?
C2 H2 0.9500 . ?
C11 C8 1.511(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C16 1.490(6) . ?
C13 C14 1.526(4) . ?
C13 C15 1.533(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O1 C7 1.209(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.409(5) . ?
C17 C21 1.410(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.426(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.429(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 F3 1.360(3) . ?
C23 C24 1.429(4) . ?
C23 C28 1.465(4) . ?
C24 C25 1.353(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.450(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.334(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.435(4) . ?
C27 H27 0.9500 . ?
C29 O3 1.214(3) . ?
C30 C32 1.512(5) . ?
C30 C33 1.513(5) . ?
C30 C31 1.530(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 O4 1.212(3) . ?
C35 C37 1.512(5) . ?
C35 C36 1.515(4) . ?
C35 C38 1.531(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C43 1.401(5) . ?
C39 C40 1.416(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.424(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.401(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.431(5) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 F5 1.347(4) . ?
C44 F4 1.354(3) . ?
C44 F6 1.355(4) . ?
C45 F8 1.325(4) . ?
C45 F7 1.327(4) . ?
C45 F9 1.335(3) . ?
C46 F12 1.295(5) . ?
C46 F10 1.306(5) . ?
C46 F11 1.320(5) . ?
N1 C7 1.460(3) . ?
C3 C4 1.439(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.351(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.434(4) . ?
C5 H5 0.9500 . ?
C8 C9 1.501(6) . ?
C8 C10 1.537(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
N2 Co1 N1 82.15(10) . . ?
N2 Co1 C22 90.33(10) . . ?
N1 Co1 C22 91.83(11) . . ?
N2 Co1 C18 163.59(11) . . ?
N1 Co1 C18 103.33(12) . . ?
C22 Co1 C18 104.79(13) . . ?
N2 Co1 C21 102.46(11) . . ?
N1 Co1 C21 160.82(11) . . ?
C22 Co1 C21 106.63(12) . . ?
C18 Co1 C21 67.46(12) . . ?
N2 Co1 C17 137.66(11) . . ?
N1 Co1 C17 140.08(11) . . ?
C22 Co1 C17 86.13(12) . . ?
C18 Co1 C17 40.05(13) . . ?
C21 Co1 C17 39.91(12) . . ?
N2 Co1 C19 124.45(11) . . ?
N1 Co1 C19 94.90(11) . . ?
C22 Co1 C19 145.15(12) . . ?
C18 Co1 C19 40.43(13) . . ?
C21 Co1 C19 67.00(12) . . ?
C17 Co1 C19 67.11(13) . . ?
N2 Co1 C20 96.94(11) . . ?
N1 Co1 C20 121.19(11) . . ?
C22 Co1 C20 146.81(12) . . ?
C18 Co1 C20 66.90(12) . . ?
C21 Co1 C20 40.18(12) . . ?
C17 Co1 C20 66.82(12) . . ?
C19 Co1 C20 39.04(12) . . ?
N6 Co2 N5 82.27(9) . . ?
N6 Co2 C44 90.80(11) . . ?
N5 Co2 C44 90.59(12) . . ?
N6 Co2 C40 164.09(11) . . ?
N5 Co2 C40 103.72(11) . . ?
C44 Co2 C40 103.72(12) . . ?
N6 Co2 C43 102.30(12) . . ?
N5 Co2 C43 161.32(13) . . ?
C44 Co2 C43 107.31(15) . . ?
C40 Co2 C43 67.46(13) . . ?
N6 Co2 C39 137.03(12) . . ?
N5 Co2 C39 140.52(12) . . ?
C44 Co2 C39 86.04(14) . . ?
C40 Co2 C39 40.16(13) . . ?
C43 Co2 C39 39.69(14) . . ?
N6 Co2 C41 125.35(10) . . ?
N5 Co2 C41 95.82(10) . . ?
C44 Co2 C41 143.79(12) . . ?
C40 Co2 C41 40.17(11) . . ?
C43 Co2 C41 66.63(13) . . ?
C39 Co2 C41 66.66(12) . . ?
N6 Co2 C42 97.07(11) . . ?
N5 Co2 C42 121.66(11) . . ?
C44 Co2 C42 147.50(13) . . ?
C40 Co2 C42 67.18(12) . . ?
C43 Co2 C42 40.20(14) . . ?
C39 Co2 C42 66.82(14) . . ?
C41 Co2 C42 39.11(11) . . ?
O6 S1 O7 113.65(16) . . ?
O6 S1 O5 115.18(14) . . ?
O7 S1 O5 115.66(15) . . ?
O6 S1 C45 104.63(15) . . ?
O7 S1 C45 103.24(16) . . ?
O5 S1 C45 102.22(14) . . ?
O10 S2 O9 113.9(3) . . ?
O10 S2 O8 118.4(4) . . ?
O9 S2 O8 112.1(2) . . ?
O10 S2 C46 101.69(18) . . ?
O9 S2 C46 105.12(19) . . ?
O8 S2 C46 103.5(2) . . ?
C6 N2 C12 119.6(2) . . ?
C6 N2 Co1 115.15(18) . . ?
C12 N2 Co1 125.05(17) . . ?
C7 N3 C8 125.1(3) . . ?
C7 N3 H3 117.5 . . ?
C8 N3 H3 117.5 . . ?
C12 N4 C13 124.7(2) . . ?
C12 N4 H4 117.7 . . ?
C13 N4 H4 117.7 . . ?
C23 N5 C29 121.6(2) . . ?
C23 N5 Co2 114.98(18) . . ?
C29 N5 Co2 123.37(17) . . ?
C28 N6 C34 121.3(2) . . ?
C28 N6 Co2 115.35(18) . . ?
C34 N6 Co2 123.30(18) . . ?
C29 N7 C30 124.2(2) . . ?
C29 N7 H7 117.9 . . ?
C30 N7 H7 117.9 . . ?
C34 N8 C35 123.9(2) . . ?
C34 N8 H8 118.1 . . ?
C35 N8 H8 118.1 . . ?
N1 C1 C2 128.1(3) . . ?
N1 C1 C6 113.0(2) . . ?
C2 C1 C6 118.9(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 N4 128.8(3) . . ?
O2 C12 N2 119.9(2) . . ?
N4 C12 N2 111.4(2) . . ?
N4 C13 C16 109.8(3) . . ?
N4 C13 C14 106.3(2) . . ?
C16 C13 C14 109.4(3) . . ?
N4 C13 C15 107.3(3) . . ?
C16 C13 C15 113.6(4) . . ?
C14 C13 C15 110.2(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C21 108.1(3) . . ?
C18 C17 Co1 69.13(17) . . ?
C21 C17 Co1 69.84(17) . . ?
C18 C17 H17 126.0 . . ?
C21 C17 H17 126.0 . . ?
Co1 C17 H17 126.6 . . ?
C17 C18 C19 107.9(3) . . ?
C17 C18 Co1 70.81(17) . . ?
C19 C18 Co1 71.02(16) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 H18 126.0 . . ?
Co1 C18 H18 123.8 . . ?
C20 C19 C18 108.1(3) . . ?
C20 C19 Co1 71.21(16) . . ?
C18 C19 Co1 68.55(16) . . ?
C20 C19 H19 125.9 . . ?
C18 C19 H19 125.9 . . ?
Co1 C19 H19 125.9 . . ?
C19 C20 C21 108.0(3) . . ?
C19 C20 Co1 69.75(16) . . ?
C21 C20 Co1 68.59(16) . . ?
C19 C20 H20 126.0 . . ?
C21 C20 H20 126.0 . . ?
Co1 C20 H20 127.2 . . ?
C17 C21 C20 107.8(3) . . ?
C17 C21 Co1 70.25(17) . . ?
C20 C21 Co1 71.23(17) . . ?
C17 C21 H21 126.1 . . ?
C20 C21 H21 126.1 . . ?
Co1 C21 H21 124.0 . . ?
F2 C22 F1 104.4(2) . . ?
F2 C22 F3 104.4(2) . . ?
F1 C22 F3 105.1(2) . . ?
F2 C22 Co1 115.03(18) . . ?
F1 C22 Co1 113.57(18) . . ?
F3 C22 Co1 113.22(19) . . ?
N5 C23 C24 127.3(3) . . ?
N5 C23 C28 113.2(2) . . ?
C24 C23 C28 119.5(2) . . ?
C25 C24 C23 118.0(3) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
C24 C25 C26 122.1(3) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C27 C26 C25 122.3(3) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C26 C27 C28 118.2(3) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
N6 C28 C27 127.2(3) . . ?
N6 C28 C23 113.0(2) . . ?
C27 C28 C23 119.8(3) . . ?
O3 C29 N7 128.1(3) . . ?
O3 C29 N5 119.1(2) . . ?
N7 C29 N5 112.7(2) . . ?
N7 C30 C32 110.1(3) . . ?
N7 C30 C33 105.9(3) . . ?
C32 C30 C33 110.2(3) . . ?
N7 C30 C31 108.8(3) . . ?
C32 C30 C31 111.3(3) . . ?
C33 C30 C31 110.4(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 N8 129.4(3) . . ?
O4 C34 N6 119.7(2) . . ?
N8 C34 N6 110.9(2) . . ?
N8 C35 C37 109.7(3) . . ?
N8 C35 C36 106.3(2) . . ?
C37 C35 C36 110.4(2) . . ?
N8 C35 C38 108.4(2) . . ?
C37 C35 C38 112.2(3) . . ?
C36 C35 C38 109.7(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C43 C39 C40 108.6(3) . . ?
C43 C39 Co2 69.98(18) . . ?
C40 C39 Co2 69.55(17) . . ?
C43 C39 H39 125.7 . . ?
C40 C39 H39 125.7 . . ?
Co2 C39 H39 126.3 . . ?
C39 C40 C41 107.0(3) . . ?
C39 C40 Co2 70.29(18) . . ?
C41 C40 Co2 71.08(16) . . ?
C39 C40 H40 126.5 . . ?
C41 C40 H40 126.5 . . ?
Co2 C40 H40 123.8 . . ?
C42 C41 C40 109.0(3) . . ?
C42 C41 Co2 70.92(17) . . ?
C40 C41 Co2 68.75(16) . . ?
C42 C41 H41 125.5 . . ?
C40 C41 H41 125.5 . . ?
Co2 C41 H41 126.4 . . ?
C41 C42 C43 107.2(3) . . ?
C41 C42 Co2 69.98(17) . . ?
C43 C42 Co2 68.47(19) . . ?
C41 C42 H42 126.4 . . ?
C43 C42 H42 126.4 . . ?
Co2 C42 H42 126.7 . . ?
C39 C43 C42 108.2(3) . . ?
C39 C43 Co2 70.33(19) . . ?
C42 C43 Co2 71.32(18) . . ?
C39 C43 H43 125.9 . . ?
C42 C43 H43 125.9 . . ?
Co2 C43 H43 124.1 . . ?
F5 C44 F4 105.8(2) . . ?
F5 C44 F6 105.3(2) . . ?
F4 C44 F6 104.6(3) . . ?
F5 C44 Co2 112.6(2) . . ?
F4 C44 Co2 112.9(2) . . ?
F6 C44 Co2 114.74(19) . . ?
F8 C45 F7 107.5(3) . . ?
F8 C45 F9 107.3(3) . . ?
F7 C45 F9 107.6(3) . . ?
F8 C45 S1 112.1(2) . . ?
F7 C45 S1 110.3(2) . . ?
F9 C45 S1 111.8(2) . . ?
F12 C46 F10 110.1(4) . . ?
F12 C46 F11 106.5(3) . . ?
F10 C46 F11 104.2(4) . . ?
F12 C46 S2 112.9(3) . . ?
F10 C46 S2 111.1(3) . . ?
F11 C46 S2 111.5(3) . . ?
C1 N1 C7 121.9(2) . . ?
C1 N1 Co1 115.11(19) . . ?
C7 N1 Co1 122.96(18) . . ?
C2 C3 C4 122.0(3) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C5 C4 C3 122.4(3) . . ?
C5 C4 H4A 118.8 . . ?
C3 C4 H4A 118.8 . . ?
C4 C5 C6 117.9(3) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
N2 C6 C5 126.6(3) . . ?
N2 C6 C1 113.3(2) . . ?
C5 C6 C1 120.0(3) . . ?
O1 C7 N3 128.1(3) . . ?
O1 C7 N1 119.8(3) . . ?
N3 C7 N1 112.1(2) . . ?
N3 C8 C9 109.8(3) . . ?
N3 C8 C11 106.3(3) . . ?
C9 C8 C11 110.1(4) . . ?
N3 C8 C10 108.7(3) . . ?
C9 C8 C10 111.9(4) . . ?
C11 C8 C10 109.8(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Co1 N2 C6 -10.00(18) . . . . ?
C22 Co1 N2 C6 81.80(19) . . . . ?
C18 Co1 N2 C6 -120.8(4) . . . . ?
C21 Co1 N2 C6 -171.08(19) . . . . ?
C17 Co1 N2 C6 166.41(19) . . . . ?
C19 Co1 N2 C6 -100.6(2) . . . . ?
C20 Co1 N2 C6 -130.66(19) . . . . ?
N1 Co1 N2 C12 174.9(2) . . . . ?
C22 Co1 N2 C12 -93.2(2) . . . . ?
C18 Co1 N2 C12 64.1(5) . . . . ?
C21 Co1 N2 C12 13.9(2) . . . . ?
C17 Co1 N2 C12 -8.6(3) . . . . ?
C19 Co1 N2 C12 84.4(2) . . . . ?
C20 Co1 N2 C12 54.3(2) . . . . ?
N6 Co2 N5 C23 9.96(19) . . . . ?
C44 Co2 N5 C23 -80.8(2) . . . . ?
C40 Co2 N5 C23 174.95(19) . . . . ?
C43 Co2 N5 C23 115.6(4) . . . . ?
C39 Co2 N5 C23 -165.3(2) . . . . ?
C41 Co2 N5 C23 134.92(19) . . . . ?
C42 Co2 N5 C23 103.5(2) . . . . ?
N6 Co2 N5 C29 -172.0(2) . . . . ?
C44 Co2 N5 C29 97.3(2) . . . . ?
C40 Co2 N5 C29 -7.0(2) . . . . ?
C43 Co2 N5 C29 -66.3(4) . . . . ?
C39 Co2 N5 C29 12.8(3) . . . . ?
C41 Co2 N5 C29 -47.0(2) . . . . ?
C42 Co2 N5 C29 -78.4(2) . . . . ?
N5 Co2 N6 C28 -10.00(19) . . . . ?
C44 Co2 N6 C28 80.5(2) . . . . ?
C40 Co2 N6 C28 -123.4(4) . . . . ?
C43 Co2 N6 C28 -171.6(2) . . . . ?
C39 Co2 N6 C28 165.5(2) . . . . ?
C41 Co2 N6 C28 -101.7(2) . . . . ?
C42 Co2 N6 C28 -131.1(2) . . . . ?
N5 Co2 N6 C34 171.5(2) . . . . ?
C44 Co2 N6 C34 -98.0(2) . . . . ?
C40 Co2 N6 C34 58.1(5) . . . . ?
C43 Co2 N6 C34 9.9(2) . . . . ?
C39 Co2 N6 C34 -13.0(3) . . . . ?
C41 Co2 N6 C34 79.8(2) . . . . ?
C42 Co2 N6 C34 50.4(2) . . . . ?
N1 C1 C2 C3 178.5(3) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
C13 N4 C12 O2 2.9(5) . . . . ?
C13 N4 C12 N2 -178.1(3) . . . . ?
C6 N2 C12 O2 -93.3(3) . . . . ?
Co1 N2 C12 O2 81.5(3) . . . . ?
C6 N2 C12 N4 87.6(3) . . . . ?
Co1 N2 C12 N4 -97.6(2) . . . . ?
C12 N4 C13 C16 -58.9(4) . . . . ?
C12 N4 C13 C14 -177.1(3) . . . . ?
C12 N4 C13 C15 65.0(4) . . . . ?
C21 C17 C18 C19 -2.5(3) . . . . ?
Co1 C17 C18 C19 -61.7(2) . . . . ?
C21 C17 C18 Co1 59.2(2) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
Co1 C18 C19 C20 -60.5(2) . . . . ?
C17 C18 C19 Co1 61.5(2) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
Co1 C19 C20 C21 -58.06(19) . . . . ?
C18 C19 C20 Co1 58.8(2) . . . . ?
C18 C17 C21 C20 3.0(3) . . . . ?
Co1 C17 C21 C20 61.69(19) . . . . ?
C18 C17 C21 Co1 -58.7(2) . . . . ?
C19 C20 C21 C17 -2.3(3) . . . . ?
Co1 C20 C21 C17 -61.1(2) . . . . ?
C19 C20 C21 Co1 58.8(2) . . . . ?
C29 N5 C23 C24 -4.6(4) . . . . ?
Co2 N5 C23 C24 173.5(2) . . . . ?
C29 N5 C23 C28 173.7(2) . . . . ?
Co2 N5 C23 C28 -8.2(3) . . . . ?
N5 C23 C24 C25 177.8(3) . . . . ?
C28 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 2.2(5) . . . . ?
C24 C25 C26 C27 -2.7(5) . . . . ?
C25 C26 C27 C28 1.2(5) . . . . ?
C34 N6 C28 C27 6.1(4) . . . . ?
Co2 N6 C28 C27 -172.4(2) . . . . ?
C34 N6 C28 C23 -173.3(2) . . . . ?
Co2 N6 C28 C23 8.1(3) . . . . ?
C26 C27 C28 N6 -178.8(3) . . . . ?
C26 C27 C28 C23 0.6(4) . . . . ?
N5 C23 C28 N6 0.0(3) . . . . ?
C24 C23 C28 N6 178.5(2) . . . . ?
N5 C23 C28 C27 -179.5(2) . . . . ?
C24 C23 C28 C27 -1.0(4) . . . . ?
C30 N7 C29 O3 4.8(5) . . . . ?
C30 N7 C29 N5 -171.7(2) . . . . ?
C23 N5 C29 O3 117.6(3) . . . . ?
Co2 N5 C29 O3 -60.3(3) . . . . ?
C23 N5 C29 N7 -65.5(3) . . . . ?
Co2 N5 C29 N7 116.6(2) . . . . ?
C29 N7 C30 C32 -63.9(4) . . . . ?
C29 N7 C30 C33 177.0(3) . . . . ?
C29 N7 C30 C31 58.3(4) . . . . ?
C35 N8 C34 O4 -8.8(5) . . . . ?
C35 N8 C34 N6 167.6(2) . . . . ?
C28 N6 C34 O4 -102.6(3) . . . . ?
Co2 N6 C34 O4 75.9(3) . . . . ?
C28 N6 C34 N8 80.6(3) . . . . ?
Co2 N6 C34 N8 -100.9(2) . . . . ?
C34 N8 C35 C37 63.5(4) . . . . ?
C34 N8 C35 C36 -177.2(3) . . . . ?
C34 N8 C35 C38 -59.3(4) . . . . ?
C43 C39 C40 C41 -2.7(4) . . . . ?
Co2 C39 C40 C41 -62.0(2) . . . . ?
C43 C39 C40 Co2 59.3(2) . . . . ?
C39 C40 C41 C42 1.8(3) . . . . ?
Co2 C40 C41 C42 -59.7(2) . . . . ?
C39 C40 C41 Co2 61.5(2) . . . . ?
C40 C41 C42 C43 -0.2(3) . . . . ?
Co2 C41 C42 C43 -58.6(2) . . . . ?
C40 C41 C42 Co2 58.4(2) . . . . ?
C40 C39 C43 C42 2.6(4) . . . . ?
Co2 C39 C43 C42 61.6(2) . . . . ?
C40 C39 C43 Co2 -59.0(2) . . . . ?
C41 C42 C43 C39 -1.5(4) . . . . ?
Co2 C42 C43 C39 -61.0(2) . . . . ?
C41 C42 C43 Co2 59.5(2) . . . . ?
O6 S1 C45 F8 177.4(2) . . . . ?
O7 S1 C45 F8 58.3(3) . . . . ?
O5 S1 C45 F8 -62.1(3) . . . . ?
O6 S1 C45 F7 -62.8(2) . . . . ?
O7 S1 C45 F7 178.0(2) . . . . ?
O5 S1 C45 F7 57.6(2) . . . . ?
O6 S1 C45 F9 56.9(3) . . . . ?
O7 S1 C45 F9 -62.3(3) . . . . ?
O5 S1 C45 F9 177.3(2) . . . . ?
O10 S2 C46 F12 -57.6(4) . . . . ?
O9 S2 C46 F12 -176.6(3) . . . . ?
O8 S2 C46 F12 65.7(4) . . . . ?
O10 S2 C46 F10 178.1(5) . . . . ?
O9 S2 C46 F10 59.1(4) . . . . ?
O8 S2 C46 F10 -58.6(5) . . . . ?
O10 S2 C46 F11 62.3(4) . . . . ?
O9 S2 C46 F11 -56.7(3) . . . . ?
O8 S2 C46 F11 -174.4(4) . . . . ?
C2 C1 N1 C7 -9.2(4) . . . . ?
C6 C1 N1 C7 169.5(2) . . . . ?
C2 C1 N1 Co1 173.8(2) . . . . ?
C6 C1 N1 Co1 -7.5(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C12 N2 C6 C5 1.9(4) . . . . ?
Co1 N2 C6 C5 -173.5(2) . . . . ?
C12 N2 C6 C1 -176.1(2) . . . . ?
Co1 N2 C6 C1 8.6(3) . . . . ?
C4 C5 C6 N2 -178.2(3) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
N1 C1 C6 N2 -0.6(3) . . . . ?
C2 C1 C6 N2 178.2(2) . . . . ?
N1 C1 C6 C5 -178.8(2) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
C8 N3 C7 O1 2.5(5) . . . . ?
C8 N3 C7 N1 -173.5(3) . . . . ?
C1 N1 C7 O1 122.0(3) . . . . ?
Co1 N1 C7 O1 -61.3(3) . . . . ?
C1 N1 C7 N3 -61.7(3) . . . . ?
Co1 N1 C7 N3 115.1(2) . . . . ?
C7 N3 C8 C9 59.8(4) . . . . ?
C7 N3 C8 C11 178.9(3) . . . . ?
C7 N3 C8 C10 -62.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O5 0.88 2.08 2.929(3) 160.8 . yes
N4 H4 O7 0.88 2.00 2.876(3) 172.8 . yes
N7 H7 O9 0.88 2.05 2.910(3) 167.3 . yes
N8 H8 O10 0.88 2.01 2.878(4) 167.6 . yes

_refine_diff_density_max         0.701
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_MZ-9-05_tBu-Co-CF3_anion
_database_code_depnum_ccdc_archive 'CCDC 2294062'
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2023-09-10 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H39 Co2 F3 N4 O2'
_chemical_formula_weight         686.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   30.7337(6)
_cell_length_b                   12.0988(2)
_cell_length_c                   17.2692(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6421.40(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10538
_cell_measurement_theta_min      3.9210
_cell_measurement_theta_max      71.7550

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             2848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    8.534
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            31900
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.927
_diffrn_reflns_theta_max         68.773
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5940
_reflns_number_gt                4869
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²+3.9555P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5940
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Co1 Co 0.40437(2) 0.26397(4) 0.15848(2) 0.03143(13) Uani 1 1 d . . . . .
Co2 Co 0.20052(2) -0.00674(3) 0.39916(2) 0.02937(13) Uani 1 1 d . . . . .
F1 F 0.39528(6) 0.33708(17) 0.31163(10) 0.0493(5) Uani 1 1 d . . . . .
F2 F 0.45115(7) 0.40751(14) 0.25697(10) 0.0491(5) Uani 1 1 d . . . . .
F3 F 0.45304(6) 0.24029(14) 0.29617(9) 0.0439(4) Uani 1 1 d . . . . .
O1 O 0.35091(7) 0.57594(16) 0.12303(12) 0.0402(5) Uani 1 1 d . . . . .
O2 O 0.31674(7) 0.08085(16) 0.28823(12) 0.0414(5) Uani 1 1 d . . . . .
N1 N 0.36587(8) 0.39287(19) 0.14902(12) 0.0312(5) Uani 1 1 d . . . . .
N2 N 0.35361(8) 0.19442(19) 0.20295(13) 0.0344(5) Uani 1 1 d . . . . .
N3 N 0.42070(9) 0.5171(2) 0.11890(15) 0.0373(6) Uani 1 1 d . . . . .
N4 N 0.38973(9) 0.0584(2) 0.27160(16) 0.0454(6) Uani 1 1 d . . . . .
H4N H 0.411650 0.068468 0.239570 0.054 Uiso 1 1 calc R U . . .
C1 C 0.32201(10) 0.3594(2) 0.15313(13) 0.0302(6) Uani 1 1 d . . . . .
C2 C 0.28494(10) 0.4217(3) 0.13434(15) 0.0348(6) Uani 1 1 d . . . . .
H2 H 0.288155 0.497397 0.120992 0.042 Uiso 1 1 calc R U . . .
C3 C 0.24358(10) 0.3748(3) 0.13485(15) 0.0386(7) Uani 1 1 d . . . . .
H3 H 0.218923 0.418878 0.122797 0.046 Uiso 1 1 calc R U . . .
C4 C 0.23824(10) 0.2639(3) 0.15290(15) 0.0371(7) Uani 1 1 d . . . . .
H4 H 0.210225 0.230861 0.150435 0.044 Uiso 1 1 calc R U . . .
C5 C 0.27414(10) 0.2014(2) 0.17460(15) 0.0362(7) Uani 1 1 d . . . . .
H5 H 0.270453 0.125600 0.187326 0.043 Uiso 1 1 calc R U . . .
C6 C 0.31568(10) 0.2486(2) 0.17798(15) 0.0312(6) Uani 1 1 d . . . . .
C7 C 0.37710(10) 0.4995(2) 0.13100(14) 0.0311(6) Uani 1 1 d . . . . .
C8 C 0.44130(11) 0.6258(2) 0.11008(17) 0.0398(7) Uani 1 1 d . . . . .
C9 C 0.49028(12) 0.6047(3) 0.1082(2) 0.0514(8) Uani 1 1 d . . . . .
H9A H 0.499495 0.572370 0.157604 0.077 Uiso 1 1 calc R U . . .
H9B H 0.505645 0.674716 0.099928 0.077 Uiso 1 1 calc R U . . .
H9C H 0.497144 0.553553 0.065972 0.077 Uiso 1 1 calc R U . . .
C10 C 0.43079(14) 0.7013(4) 0.1783(3) 0.0733(13) Uani 1 1 d . . . . .
H10A H 0.399302 0.713509 0.180738 0.110 Uiso 1 1 calc R U . . .
H10B H 0.445666 0.772250 0.171480 0.110 Uiso 1 1 calc R U . . .
H10C H 0.440652 0.666509 0.226434 0.110 Uiso 1 1 calc R U . . .
C11 C 0.42747(14) 0.6763(3) 0.0333(2) 0.0689(12) Uani 1 1 d . . . . .
H11A H 0.433355 0.623823 -0.008684 0.103 Uiso 1 1 calc R U . . .
H11B H 0.443858 0.744557 0.024235 0.103 Uiso 1 1 calc R U . . .
H11C H 0.396275 0.692970 0.034747 0.103 Uiso 1 1 calc R U . . .
C12 C 0.35076(11) 0.1103(2) 0.25609(16) 0.0357(6) Uani 1 1 d . . . . .
C13 C 0.39619(13) -0.0137(3) 0.3402(2) 0.0509(9) Uani 1 1 d . . . . .
C14 C 0.44518(15) -0.0376(4) 0.3421(3) 0.0850(16) Uani 1 1 d . . . . .
H14A H 0.454714 -0.063216 0.291037 0.127 Uiso 1 1 calc R U . . .
H14B H 0.451186 -0.094858 0.380797 0.127 Uiso 1 1 calc R U . . .
H14C H 0.460953 0.030068 0.355792 0.127 Uiso 1 1 calc R U . . .
C15 C 0.37244(12) -0.1210(2) 0.32928(19) 0.0470(8) Uani 1 1 d . . . . .
H15A H 0.341310 -0.106413 0.322515 0.070 Uiso 1 1 calc R U . . .
H15B H 0.376788 -0.167869 0.374928 0.070 Uiso 1 1 calc R U . . .
H15C H 0.383732 -0.158861 0.283303 0.070 Uiso 1 1 calc R U . . .
C16 C 0.38199(18) 0.0459(3) 0.4147(2) 0.0754(14) Uani 1 1 d . . . . .
H16A H 0.397186 0.116884 0.418624 0.113 Uiso 1 1 calc R U . . .
H16B H 0.389228 0.000021 0.459657 0.113 Uiso 1 1 calc R U . . .
H16C H 0.350517 0.058714 0.413283 0.113 Uiso 1 1 calc R U . . .
C17 C 0.40202(12) 0.1953(3) 0.04533(17) 0.0440(8) Uani 1 1 d . . . . .
H17 H 0.376617 0.188232 0.014389 0.053 Uiso 1 1 calc R U . . .
C18 C 0.41801(12) 0.1167(3) 0.09914(17) 0.0469(8) Uani 1 1 d . . . . .
H18 H 0.405228 0.047042 0.110246 0.056 Uiso 1 1 calc R U . . .
C19 C 0.45619(12) 0.1596(3) 0.13349(18) 0.0458(8) Uani 1 1 d . . . . .
H19 H 0.473525 0.123689 0.171470 0.055 Uiso 1 1 calc R U . . .
C20 C 0.46413(11) 0.2660(3) 0.10119(17) 0.0429(7) Uani 1 1 d . . . . .
H20 H 0.487374 0.314392 0.114098 0.051 Uiso 1 1 calc R U . . .
C21 C 0.43092(10) 0.2863(3) 0.04630(16) 0.0401(7) Uani 1 1 d . . . . .
H21 H 0.428433 0.350597 0.015082 0.048 Uiso 1 1 calc R U . . .
C22 C 0.42624(10) 0.3140(2) 0.25786(16) 0.0350(6) Uani 1 1 d . . . . .
C23 C 0.25973(12) -0.0767(3) 0.3893(2) 0.0497(8) Uani 1 1 d . . . . .
H23 H 0.285415 -0.040787 0.371934 0.060 Uiso 1 1 calc R U . . .
C24 C 0.22976(16) -0.1326(3) 0.34328(18) 0.0603(12) Uani 1 1 d . . . . .
H24 H 0.231481 -0.141693 0.288727 0.072 Uiso 1 1 calc R U . . .
C25 C 0.19645(14) -0.1733(3) 0.3914(3) 0.0602(11) Uani 1 1 d . . . . .
H25 H 0.171827 -0.214802 0.375281 0.072 Uiso 1 1 calc R U . . .
C26 C 0.20629(11) -0.1412(3) 0.46841(19) 0.0449(8) Uani 1 1 d . . . . .
H26 H 0.189350 -0.156637 0.513129 0.054 Uiso 1 1 calc R U . . .
C27 C 0.24498(11) -0.0833(2) 0.46651(17) 0.0419(7) Uani 1 1 d . . . . .
H27 H 0.259371 -0.052690 0.510235 0.050 Uiso 1 1 calc R U . . .
C28 C 0.20648(12) 0.1436(2) 0.34959(17) 0.0442(8) Uani 1 1 d . . . . .
H28 H 0.230898 0.169505 0.321126 0.053 Uiso 1 1 calc R U . . .
C29 C 0.17025(12) 0.0882(2) 0.31845(16) 0.0439(8) Uani 1 1 d . . . . .
H29 H 0.165944 0.070514 0.265409 0.053 Uiso 1 1 calc R U . . .
C30 C 0.14114(11) 0.0633(2) 0.38012(17) 0.0413(7) Uani 1 1 d . . . . .
H30 H 0.114003 0.026187 0.375782 0.050 Uiso 1 1 calc R U . . .
C31 C 0.16034(11) 0.1044(2) 0.44982(15) 0.0386(7) Uani 1 1 d . . . . .
H31 H 0.148236 0.098992 0.500298 0.046 Uiso 1 1 calc R U . . .
C32 C 0.20042(11) 0.1544(2) 0.43060(17) 0.0400(7) Uani 1 1 d . . . . .
H32 H 0.219879 0.189100 0.465751 0.048 Uiso 1 1 calc R U . . .
H3N H 0.4346(11) 0.476(3) 0.137(2) 0.037(10) Uiso 1 1 d . . . . .


_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
Co1 N2 1.932(2) . ?
Co1 C22 1.940(3) . ?
Co1 N1 1.964(2) . ?
Co1 C19 2.078(3) . ?
Co1 C20 2.086(3) . ?
Co1 C18 2.097(3) . ?
Co1 C21 2.119(3) . ?
Co1 C17 2.124(3) . ?
Co2 C24 2.014(3) . ?
Co2 C23 2.014(3) . ?
Co2 C28 2.019(3) . ?
Co2 C27 2.019(3) . ?
Co2 C25 2.023(3) . ?
Co2 C32 2.024(3) . ?
Co2 C31 2.024(3) . ?
Co2 C26 2.026(3) . ?
Co2 C29 2.032(3) . ?
Co2 C30 2.039(3) . ?
F1 C22 1.358(3) . ?
F2 C22 1.367(3) . ?
F3 C22 1.382(3) . ?
O1 C7 1.234(3) . ?
O2 C12 1.236(4) . ?
N1 C7 1.371(4) . ?
N1 C1 1.409(4) . ?
N2 C12 1.373(4) . ?
N2 C6 1.405(4) . ?
N3 C7 1.373(4) . ?
N3 C8 1.468(4) . ?
N3 H3N 0.72(3) . ?
N4 C12 1.379(4) . ?
N4 C13 1.484(4) . ?
N4 H4N 0.8800 . ?
C1 C2 1.404(4) . ?
C1 C6 1.421(4) . ?
C2 C3 1.392(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(4) . ?
C5 H5 0.9500 . ?
C8 C11 1.521(5) . ?
C8 C10 1.524(5) . ?
C8 C9 1.527(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C15 1.502(5) . ?
C13 C14 1.534(6) . ?
C13 C16 1.538(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C21 1.414(5) . ?
C17 C18 1.417(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.413(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.425(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.414(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C23 C24 1.392(6) . ?
C23 C27 1.410(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.408(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.417(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.407(5) . ?
C28 C32 1.417(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.423(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.430(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.412(5) . ?
C31 H31 0.9500 . ?
C32 H32 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
N2 Co1 C22 93.66(11) . . ?
N2 Co1 N1 83.83(10) . . ?
C22 Co1 N1 91.99(11) . . ?
N2 Co1 C19 115.90(12) . . ?
C22 Co1 C19 96.18(13) . . ?
N1 Co1 C19 157.96(12) . . ?
N2 Co1 C20 154.78(12) . . ?
C22 Co1 C20 96.37(13) . . ?
N1 Co1 C20 118.77(11) . . ?
C19 Co1 C20 40.01(13) . . ?
N2 Co1 C18 89.18(12) . . ?
C22 Co1 C18 128.89(13) . . ?
N1 Co1 C18 138.94(11) . . ?
C19 Co1 C18 39.57(14) . . ?
C20 Co1 C18 66.58(14) . . ?
N2 Co1 C21 136.87(11) . . ?
C22 Co1 C21 129.47(13) . . ?
N1 Co1 C21 93.15(11) . . ?
C19 Co1 C21 65.95(12) . . ?
C20 Co1 C21 39.29(12) . . ?
C18 Co1 C21 65.45(13) . . ?
N2 Co1 C17 99.66(12) . . ?
C22 Co1 C17 161.34(13) . . ?
N1 Co1 C17 102.32(11) . . ?
C19 Co1 C17 66.26(13) . . ?
C20 Co1 C17 66.32(13) . . ?
C18 Co1 C17 39.23(12) . . ?
C21 Co1 C17 38.93(13) . . ?
C24 Co2 C23 40.43(16) . . ?
C24 Co2 C28 115.95(15) . . ?
C23 Co2 C28 105.13(14) . . ?
C24 Co2 C27 68.13(13) . . ?
C23 Co2 C27 40.93(13) . . ?
C28 Co2 C27 126.58(15) . . ?
C24 Co2 C25 40.82(17) . . ?
C23 Co2 C25 68.39(16) . . ?
C28 Co2 C25 151.06(15) . . ?
C27 Co2 C25 67.86(13) . . ?
C24 Co2 C32 149.03(17) . . ?
C23 Co2 C32 115.40(15) . . ?
C28 Co2 C32 41.04(12) . . ?
C27 Co2 C32 106.74(13) . . ?
C25 Co2 C32 167.68(16) . . ?
C24 Co2 C31 168.89(17) . . ?
C23 Co2 C31 150.08(14) . . ?
C28 Co2 C31 68.91(12) . . ?
C27 Co2 C31 117.92(12) . . ?
C25 Co2 C31 130.71(16) . . ?
C32 Co2 C31 40.82(13) . . ?
C24 Co2 C26 68.72(13) . . ?
C23 Co2 C26 68.49(13) . . ?
C28 Co2 C26 164.89(15) . . ?
C27 Co2 C26 39.90(13) . . ?
C25 Co2 C26 40.98(15) . . ?
C32 Co2 C26 127.94(13) . . ?
C31 Co2 C26 109.35(12) . . ?
C24 Co2 C29 107.65(12) . . ?
C23 Co2 C29 126.41(14) . . ?
C28 Co2 C29 40.64(14) . . ?
C27 Co2 C29 164.64(15) . . ?
C25 Co2 C29 119.32(14) . . ?
C32 Co2 C29 68.81(12) . . ?
C31 Co2 C29 69.00(11) . . ?
C26 Co2 C29 153.99(15) . . ?
C24 Co2 C30 129.51(15) . . ?
C23 Co2 C30 165.88(14) . . ?
C28 Co2 C30 68.81(14) . . ?
C27 Co2 C30 152.77(13) . . ?
C25 Co2 C30 110.35(14) . . ?
C32 Co2 C30 69.00(13) . . ?
C31 Co2 C30 41.21(12) . . ?
C26 Co2 C30 120.46(13) . . ?
C29 Co2 C30 40.93(13) . . ?
C7 N1 C1 121.5(2) . . ?
C7 N1 Co1 127.9(2) . . ?
C1 N1 Co1 110.10(18) . . ?
C12 N2 C6 119.8(3) . . ?
C12 N2 Co1 129.8(2) . . ?
C6 N2 Co1 110.17(17) . . ?
C7 N3 C8 125.1(3) . . ?
C7 N3 H3N 114(3) . . ?
C8 N3 H3N 114(3) . . ?
C12 N4 C13 122.6(3) . . ?
C12 N4 H4N 118.7 . . ?
C13 N4 H4N 118.7 . . ?
C2 C1 N1 127.6(3) . . ?
C2 C1 C6 117.7(3) . . ?
N1 C1 C6 114.7(2) . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 N2 125.4(3) . . ?
C5 C6 C1 119.8(3) . . ?
N2 C6 C1 114.8(3) . . ?
O1 C7 N1 124.5(3) . . ?
O1 C7 N3 120.2(3) . . ?
N1 C7 N3 115.2(2) . . ?
N3 C8 C11 109.2(3) . . ?
N3 C8 C10 111.4(3) . . ?
C11 C8 C10 112.0(4) . . ?
N3 C8 C9 106.1(3) . . ?
C11 C8 C9 108.9(3) . . ?
C10 C8 C9 109.0(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 N2 124.6(3) . . ?
O2 C12 N4 121.1(3) . . ?
N2 C12 N4 114.3(3) . . ?
N4 C13 C15 110.1(3) . . ?
N4 C13 C14 105.1(3) . . ?
C15 C13 C14 108.5(3) . . ?
N4 C13 C16 110.8(3) . . ?
C15 C13 C16 111.8(3) . . ?
C14 C13 C16 110.4(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C17 C18 107.2(3) . . ?
C21 C17 Co1 70.35(16) . . ?
C18 C17 Co1 69.35(17) . . ?
C21 C17 H17 126.4 . . ?
C18 C17 H17 126.4 . . ?
Co1 C17 H17 125.5 . . ?
C19 C18 C17 108.5(3) . . ?
C19 C18 Co1 69.48(18) . . ?
C17 C18 Co1 71.42(17) . . ?
C19 C18 H18 125.8 . . ?
C17 C18 H18 125.8 . . ?
Co1 C18 H18 124.9 . . ?
C18 C19 C20 108.0(3) . . ?
C18 C19 Co1 70.96(19) . . ?
C20 C19 Co1 70.31(18) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Co1 C19 H19 124.4 . . ?
C21 C20 C19 107.2(3) . . ?
C21 C20 Co1 71.62(18) . . ?
C19 C20 Co1 69.68(19) . . ?
C21 C20 H20 126.4 . . ?
C19 C20 H20 126.4 . . ?
Co1 C20 H20 123.9 . . ?
C20 C21 C17 109.1(3) . . ?
C20 C21 Co1 69.09(17) . . ?
C17 C21 Co1 70.73(16) . . ?
C20 C21 H21 125.5 . . ?
C17 C21 H21 125.5 . . ?
Co1 C21 H21 126.3 . . ?
F1 C22 F2 103.3(2) . . ?
F1 C22 F3 102.9(2) . . ?
F2 C22 F3 101.9(2) . . ?
F1 C22 Co1 115.2(2) . . ?
F2 C22 Co1 116.26(18) . . ?
F3 C22 Co1 115.40(19) . . ?
C24 C23 C27 107.5(3) . . ?
C24 C23 Co2 69.8(2) . . ?
C27 C23 Co2 69.72(19) . . ?
C24 C23 H23 126.3 . . ?
C27 C23 H23 126.3 . . ?
Co2 C23 H23 125.8 . . ?
C23 C24 C25 108.3(3) . . ?
C23 C24 Co2 69.79(18) . . ?
C25 C24 Co2 69.94(19) . . ?
C23 C24 H24 125.9 . . ?
C25 C24 H24 125.9 . . ?
Co2 C24 H24 126.0 . . ?
C24 C25 C26 107.6(3) . . ?
C24 C25 Co2 69.24(19) . . ?
C26 C25 Co2 69.62(18) . . ?
C24 C25 H25 126.2 . . ?
C26 C25 H25 126.2 . . ?
Co2 C25 H25 126.5 . . ?
C27 C26 C25 107.5(3) . . ?
C27 C26 Co2 69.77(18) . . ?
C25 C26 Co2 69.40(18) . . ?
C27 C26 H26 126.2 . . ?
C25 C26 H26 126.2 . . ?
Co2 C26 H26 126.2 . . ?
C26 C27 C23 109.1(3) . . ?
C26 C27 Co2 70.33(18) . . ?
C23 C27 Co2 69.35(19) . . ?
C26 C27 H27 125.4 . . ?
C23 C27 H27 125.4 . . ?
Co2 C27 H27 126.5 . . ?
C29 C28 C32 108.5(3) . . ?
C29 C28 Co2 70.16(17) . . ?
C32 C28 Co2 69.65(16) . . ?
C29 C28 H28 125.8 . . ?
C32 C28 H28 125.8 . . ?
Co2 C28 H28 126.0 . . ?
C28 C29 C30 108.2(3) . . ?
C28 C29 Co2 69.20(17) . . ?
C30 C29 Co2 69.79(17) . . ?
C28 C29 H29 125.9 . . ?
C30 C29 H29 125.9 . . ?
Co2 C29 H29 126.7 . . ?
C29 C30 C31 107.3(3) . . ?
C29 C30 Co2 69.28(19) . . ?
C31 C30 Co2 68.86(18) . . ?
C29 C30 H30 126.4 . . ?
C31 C30 H30 126.4 . . ?
Co2 C30 H30 127.0 . . ?
C32 C31 C30 108.1(3) . . ?
C32 C31 Co2 69.57(17) . . ?
C30 C31 Co2 69.93(17) . . ?
C32 C31 H31 125.9 . . ?
C30 C31 H31 125.9 . . ?
Co2 C31 H31 126.1 . . ?
C31 C32 C28 107.9(3) . . ?
C31 C32 Co2 69.61(16) . . ?
C28 C32 Co2 69.31(16) . . ?
C31 C32 H32 126.0 . . ?
C28 C32 H32 126.0 . . ?
Co2 C32 H32 126.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C2 5.7(4) . . . . ?
Co1 N1 C1 C2 -166.8(2) . . . . ?
C7 N1 C1 C6 -175.6(2) . . . . ?
Co1 N1 C1 C6 11.9(2) . . . . ?
N1 C1 C2 C3 174.4(2) . . . . ?
C6 C1 C2 C3 -4.3(4) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C2 C3 C4 C5 3.5(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 N2 176.5(2) . . . . ?
C4 C5 C6 C1 -5.0(4) . . . . ?
C12 N2 C6 C5 -28.6(4) . . . . ?
Co1 N2 C6 C5 155.8(2) . . . . ?
C12 N2 C6 C1 152.9(2) . . . . ?
Co1 N2 C6 C1 -22.7(3) . . . . ?
C2 C1 C6 C5 7.2(4) . . . . ?
N1 C1 C6 C5 -171.6(2) . . . . ?
C2 C1 C6 N2 -174.2(2) . . . . ?
N1 C1 C6 N2 7.0(3) . . . . ?
C1 N1 C7 O1 5.9(4) . . . . ?
Co1 N1 C7 O1 177.02(19) . . . . ?
C1 N1 C7 N3 -171.7(2) . . . . ?
Co1 N1 C7 N3 -0.6(3) . . . . ?
C8 N3 C7 O1 11.6(4) . . . . ?
C8 N3 C7 N1 -170.7(2) . . . . ?
C7 N3 C8 C11 -69.7(4) . . . . ?
C7 N3 C8 C10 54.5(4) . . . . ?
C7 N3 C8 C9 173.0(3) . . . . ?
C6 N2 C12 O2 -4.2(4) . . . . ?
Co1 N2 C12 O2 170.4(2) . . . . ?
C6 N2 C12 N4 175.4(2) . . . . ?
Co1 N2 C12 N4 -9.9(4) . . . . ?
C13 N4 C12 O2 -16.2(4) . . . . ?
C13 N4 C12 N2 164.1(3) . . . . ?
C12 N4 C13 C15 72.5(4) . . . . ?
C12 N4 C13 C14 -170.9(3) . . . . ?
C12 N4 C13 C16 -51.7(4) . . . . ?
C21 C17 C18 C19 0.6(3) . . . . ?
Co1 C17 C18 C19 -59.8(2) . . . . ?
C21 C17 C18 Co1 60.4(2) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
Co1 C18 C19 C20 -60.8(2) . . . . ?
C17 C18 C19 Co1 61.1(2) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
Co1 C19 C20 C21 -62.2(2) . . . . ?
C18 C19 C20 Co1 61.3(2) . . . . ?
C19 C20 C21 C17 1.3(3) . . . . ?
Co1 C20 C21 C17 -59.6(2) . . . . ?
C19 C20 C21 Co1 60.9(2) . . . . ?
C18 C17 C21 C20 -1.2(3) . . . . ?
Co1 C17 C21 C20 58.6(2) . . . . ?
C18 C17 C21 Co1 -59.8(2) . . . . ?
C27 C23 C24 C25 0.2(4) . . . . ?
Co2 C23 C24 C25 -59.6(2) . . . . ?
C27 C23 C24 Co2 59.8(2) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
Co2 C24 C25 C26 -59.3(2) . . . . ?
C23 C24 C25 Co2 59.5(2) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
Co2 C25 C26 C27 -59.6(2) . . . . ?
C24 C25 C26 Co2 59.0(2) . . . . ?
C25 C26 C27 C23 0.7(4) . . . . ?
Co2 C26 C27 C23 -58.6(2) . . . . ?
C25 C26 C27 Co2 59.4(2) . . . . ?
C24 C23 C27 C26 -0.6(4) . . . . ?
Co2 C23 C27 C26 59.2(2) . . . . ?
C24 C23 C27 Co2 -59.8(2) . . . . ?
C32 C28 C29 C30 -0.3(3) . . . . ?
Co2 C28 C29 C30 59.1(2) . . . . ?
C32 C28 C29 Co2 -59.3(2) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
Co2 C29 C30 C31 58.6(2) . . . . ?
C28 C29 C30 Co2 -58.7(2) . . . . ?
C29 C30 C31 C32 0.4(3) . . . . ?
Co2 C30 C31 C32 59.3(2) . . . . ?
C29 C30 C31 Co2 -58.8(2) . . . . ?
C30 C31 C32 C28 -0.6(3) . . . . ?
Co2 C31 C32 C28 58.9(2) . . . . ?
C30 C31 C32 Co2 -59.5(2) . . . . ?
C29 C28 C32 C31 0.5(3) . . . . ?
Co2 C28 C32 C31 -59.1(2) . . . . ?
C29 C28 C32 Co2 59.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O1 0.95 2.15 2.763(4) 121.0 . yes
C10 H10A O1 0.98 2.44 3.039(5) 118.7 . yes
C11 H11C O1 0.98 2.50 3.068(5) 116.4 . yes
C15 H15A O2 0.98 2.46 3.066(4) 119.6 . yes
C16 H16C O2 0.98 2.41 2.995(5) 117.7 . yes
N3 H3N F2 0.72(3) 2.29(4) 2.884(3) 141(3) . yes

_refine_diff_density_max         0.687
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.060



####################################################################### 
# 
# 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_MZ-9-04a_tBu-Co-CF3_neutral
_database_code_depnum_ccdc_archive 'CCDC 2294061'
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2023-09-10 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H29 Co F3 N4 O2'
_chemical_formula_weight         497.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6398(3)
_cell_length_b                   11.7221(2)
_cell_length_c                   14.7206(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.940(2)
_cell_angle_gamma                90
_cell_volume                     2325.04(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12151
_cell_measurement_theta_min      4.0790
_cell_measurement_theta_max      78.4920

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             1036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    6.226
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            20895
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.112
_diffrn_reflns_theta_max         68.774
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4308
_reflns_number_gt                3783
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²+1.8213P] 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         4308
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1176
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
Co1 Co 0.30693(3) 0.30922(3) 0.72789(3) 0.01677(14) Uani 1 1 d . . . . .
F1 F 0.41017(12) 0.49379(13) 0.66831(11) 0.0271(4) Uani 1 1 d . . . . .
F2 F 0.40296(12) 0.49922(13) 0.81421(11) 0.0275(4) Uani 1 1 d . . . . .
F3 F 0.50453(11) 0.38506(14) 0.76184(11) 0.0284(4) Uani 1 1 d . . . . .
O1 O 0.31389(15) 0.14986(16) 0.96268(13) 0.0246(4) Uani 1 1 d . . . . .
O2 O 0.38475(15) 0.10216(16) 0.53384(13) 0.0267(4) Uani 1 1 d . . . . .
N1 N 0.36857(16) 0.22905(18) 0.83521(14) 0.0179(4) Uani 1 1 d . . . . .
N2 N 0.38770(17) 0.20793(18) 0.66719(15) 0.0192(5) Uani 1 1 d . . . . .
N3 N 0.34799(17) 0.3397(2) 0.96019(15) 0.0215(5) Uani 1 1 d . . . . .
H3N H 0.365539 0.394138 0.924807 0.032 Uiso 1 1 calc R U . . .
N4 N 0.38314(18) 0.29639(19) 0.52626(15) 0.0224(5) Uani 1 1 d . . . . .
H4N H 0.382198 0.358694 0.559470 0.034 Uiso 1 1 calc R U . . .
C1 C 0.43967(19) 0.1540(2) 0.82042(17) 0.0177(5) Uani 1 1 d . . . . .
C2 C 0.5025(2) 0.0921(2) 0.88877(18) 0.0208(5) Uani 1 1 d . . . . .
H2 H 0.496091 0.100929 0.951740 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5720(2) 0.0197(2) 0.86416(19) 0.0250(6) Uani 1 1 d . . . . .
H3 H 0.614192 -0.021630 0.910149 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5819(2) 0.0057(2) 0.77015(19) 0.0253(6) Uani 1 1 d . . . . .
H4 H 0.630414 -0.045548 0.754263 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5231(2) 0.0643(2) 0.70191(18) 0.0217(5) Uani 1 1 d . . . . .
H5 H 0.531049 0.053878 0.639462 0.026 Uiso 1 1 calc R U . . .
C6 C 0.44989(19) 0.1411(2) 0.72535(17) 0.0187(5) Uani 1 1 d . . . . .
C7 C 0.34144(19) 0.2345(2) 0.92550(17) 0.0197(5) Uani 1 1 d . . . . .
C8 C 0.3285(2) 0.3739(2) 1.05291(18) 0.0234(6) Uani 1 1 d . . . . .
C9 C 0.3469(2) 0.5022(3) 1.0589(2) 0.0296(6) Uani 1 1 d . . . . .
H9A H 0.414287 0.518563 1.047265 0.044 Uiso 1 1 calc R U . . .
H9B H 0.339446 0.529278 1.120471 0.044 Uiso 1 1 calc R U . . .
H9C H 0.298769 0.541199 1.012917 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4011(2) 0.3123(3) 1.1263(2) 0.0307(7) Uani 1 1 d . . . . .
H10A H 0.387023 0.230248 1.123604 0.046 Uiso 1 1 calc R U . . .
H10B H 0.393651 0.341548 1.187223 0.046 Uiso 1 1 calc R U . . .
H10C H 0.469162 0.325517 1.115159 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2209(2) 0.3472(3) 1.0629(2) 0.0331(7) Uani 1 1 d . . . . .
H11A H 0.176054 0.389458 1.016225 0.050 Uiso 1 1 calc R U . . .
H11B H 0.208898 0.369981 1.124271 0.050 Uiso 1 1 calc R U . . .
H11C H 0.208833 0.265213 1.054558 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3861(2) 0.1959(2) 0.57078(18) 0.0219(6) Uani 1 1 d . . . . .
C13 C 0.3814(2) 0.3111(2) 0.42551(18) 0.0242(6) Uani 1 1 d . . . . .
C14 C 0.3715(2) 0.4393(3) 0.40742(19) 0.0290(6) Uani 1 1 d . . . . .
H14A H 0.309614 0.466930 0.425763 0.043 Uiso 1 1 calc R U . . .
H14B H 0.370536 0.454118 0.341772 0.043 Uiso 1 1 calc R U . . .
H14C H 0.427915 0.479049 0.443126 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4784(2) 0.2651(3) 0.39928(19) 0.0284(6) Uani 1 1 d . . . . .
H15A H 0.534538 0.308439 0.431930 0.043 Uiso 1 1 calc R U . . .
H15B H 0.476965 0.273078 0.332817 0.043 Uiso 1 1 calc R U . . .
H15C H 0.485833 0.184389 0.416344 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2915(2) 0.2492(3) 0.37258(19) 0.0299(7) Uani 1 1 d . . . . .
H16A H 0.298009 0.166995 0.384307 0.045 Uiso 1 1 calc R U . . .
H16B H 0.288162 0.263590 0.306595 0.045 Uiso 1 1 calc R U . . .
H16C H 0.230806 0.277195 0.392914 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1610(2) 0.2615(3) 0.7428(2) 0.0262(6) Uani 1 1 d . . . . .
H17 H 0.143135 0.199534 0.778468 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1709(2) 0.2571(3) 0.6499(2) 0.0324(7) Uani 1 1 d . . . . .
H18 H 0.160929 0.191800 0.611273 0.039 Uiso 1 1 calc R U . . .
C19 C 0.1984(2) 0.3673(3) 0.6234(2) 0.0348(7) Uani 1 1 d . . . . .
H19 H 0.211328 0.388680 0.564132 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2031(2) 0.4391(3) 0.6998(2) 0.0329(7) Uani 1 1 d . . . . .
H20 H 0.218090 0.518292 0.701086 0.039 Uiso 1 1 calc R U . . .
C21 C 0.18190(19) 0.3734(3) 0.77463(18) 0.0242(6) Uani 1 1 d . . . . .
H21 H 0.181747 0.399973 0.835578 0.029 Uiso 1 1 calc R U . . .
C22 C 0.4100(2) 0.4228(2) 0.74349(18) 0.0235(6) Uani 1 1 d . . . . .


_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
Co1 N1 1.916(2) . ?
Co1 C22 1.924(3) . ?
Co1 N2 1.931(2) . ?
Co1 C20 2.076(3) . ?
Co1 C21 2.077(3) . ?
Co1 C19 2.077(3) . ?
Co1 C17 2.112(3) . ?
Co1 C18 2.115(3) . ?
F1 C22 1.385(3) . ?
F2 C22 1.388(3) . ?
F3 C22 1.351(3) . ?
O1 C7 1.220(3) . ?
O2 C12 1.225(3) . ?
N1 C1 1.352(3) . ?
N1 C7 1.435(3) . ?
N2 C6 1.357(3) . ?
N2 C12 1.423(3) . ?
N3 C7 1.332(4) . ?
N3 C8 1.486(3) . ?
N3 H3N 0.8800 . ?
N4 C12 1.345(4) . ?
N4 C13 1.489(3) . ?
N4 H4N 0.8800 . ?
C1 C2 1.416(4) . ?
C1 C6 1.436(4) . ?
C2 C3 1.363(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.427(4) . ?
C5 H5 0.9500 . ?
C8 C9 1.525(4) . ?
C8 C10 1.529(4) . ?
C8 C11 1.529(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.529(4) . ?
C13 C16 1.529(4) . ?
C13 C15 1.534(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.396(4) . ?
C17 C21 1.407(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.417(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.410(4) . ?
C20 H20 0.9500 . ?
C21 H21 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
N1 Co1 C22 91.27(10) . . ?
N1 Co1 N2 82.60(9) . . ?
C22 Co1 N2 91.26(11) . . ?
N1 Co1 C20 136.22(12) . . ?
C22 Co1 C20 88.80(12) . . ?
N2 Co1 C20 141.18(12) . . ?
N1 Co1 C21 100.50(10) . . ?
C22 Co1 C21 109.39(12) . . ?
N2 Co1 C21 158.94(11) . . ?
C20 Co1 C21 39.71(12) . . ?
N1 Co1 C19 160.42(11) . . ?
C22 Co1 C19 106.55(13) . . ?
N2 Co1 C19 104.54(11) . . ?
C20 Co1 C19 39.34(13) . . ?
C21 Co1 C19 66.36(11) . . ?
N1 Co1 C17 94.84(10) . . ?
C22 Co1 C17 148.64(12) . . ?
N2 Co1 C17 120.01(11) . . ?
C20 Co1 C17 65.82(11) . . ?
C21 Co1 C17 39.25(12) . . ?
C19 Co1 C17 65.72(12) . . ?
N1 Co1 C18 122.78(12) . . ?
C22 Co1 C18 145.88(13) . . ?
N2 Co1 C18 94.96(11) . . ?
C20 Co1 C18 65.81(13) . . ?
C21 Co1 C18 65.69(11) . . ?
C19 Co1 C18 39.50(14) . . ?
C17 Co1 C18 38.58(12) . . ?
C1 N1 C7 118.2(2) . . ?
C1 N1 Co1 114.85(17) . . ?
C7 N1 Co1 126.74(17) . . ?
C6 N2 C12 118.9(2) . . ?
C6 N2 Co1 114.13(17) . . ?
C12 N2 Co1 126.94(18) . . ?
C7 N3 C8 126.2(2) . . ?
C7 N3 H3N 116.9 . . ?
C8 N3 H3N 116.9 . . ?
C12 N4 C13 125.5(2) . . ?
C12 N4 H4N 117.2 . . ?
C13 N4 H4N 117.2 . . ?
N1 C1 C2 126.1(2) . . ?
N1 C1 C6 114.0(2) . . ?
C2 C1 C6 119.9(2) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N2 C6 C5 127.2(2) . . ?
N2 C6 C1 114.1(2) . . ?
C5 C6 C1 118.7(2) . . ?
O1 C7 N3 126.0(2) . . ?
O1 C7 N1 121.4(2) . . ?
N3 C7 N1 112.6(2) . . ?
N3 C8 C9 105.5(2) . . ?
N3 C8 C10 109.5(2) . . ?
C9 C8 C10 110.0(2) . . ?
N3 C8 C11 110.2(2) . . ?
C9 C8 C11 110.3(2) . . ?
C10 C8 C11 111.2(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 N4 124.9(2) . . ?
O2 C12 N2 121.9(2) . . ?
N4 C12 N2 113.2(2) . . ?
N4 C13 C14 105.9(2) . . ?
N4 C13 C16 109.9(2) . . ?
C14 C13 C16 109.6(2) . . ?
N4 C13 C15 109.2(2) . . ?
C14 C13 C15 111.0(2) . . ?
C16 C13 C15 111.1(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C21 108.4(3) . . ?
C18 C17 Co1 70.84(16) . . ?
C21 C17 Co1 69.02(15) . . ?
C18 C17 H17 125.8 . . ?
C21 C17 H17 125.8 . . ?
Co1 C17 H17 125.9 . . ?
C17 C18 C19 107.8(3) . . ?
C17 C18 Co1 70.58(17) . . ?
C19 C18 Co1 68.79(17) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
Co1 C18 H18 126.1 . . ?
C20 C19 C18 108.0(3) . . ?
C20 C19 Co1 70.29(17) . . ?
C18 C19 Co1 71.71(16) . . ?
C20 C19 H19 126.0 . . ?
C18 C19 H19 126.0 . . ?
Co1 C19 H19 123.6 . . ?
C19 C20 C21 108.1(3) . . ?
C19 C20 Co1 70.36(17) . . ?
C21 C20 Co1 70.16(16) . . ?
C19 C20 H20 126.0 . . ?
C21 C20 H20 126.0 . . ?
Co1 C20 H20 125.1 . . ?
C17 C21 C20 107.7(3) . . ?
C17 C21 Co1 71.73(16) . . ?
C20 C21 Co1 70.13(16) . . ?
C17 C21 H21 126.1 . . ?
C20 C21 H21 126.1 . . ?
Co1 C21 H21 123.6 . . ?
F3 C22 F1 103.7(2) . . ?
F3 C22 F2 103.7(2) . . ?
F1 C22 F2 102.7(2) . . ?
F3 C22 Co1 117.03(18) . . ?
F1 C22 Co1 114.37(18) . . ?
F2 C22 Co1 113.70(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C2 -11.0(4) . . . . ?
Co1 N1 C1 C2 173.8(2) . . . . ?
C7 N1 C1 C6 170.1(2) . . . . ?
Co1 N1 C1 C6 -5.1(3) . . . . ?
N1 C1 C2 C3 -179.3(3) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C12 N2 C6 C5 6.2(4) . . . . ?
Co1 N2 C6 C5 -175.2(2) . . . . ?
C12 N2 C6 C1 -175.3(2) . . . . ?
Co1 N2 C6 C1 3.3(3) . . . . ?
C4 C5 C6 N2 178.0(3) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
N1 C1 C6 N2 1.1(3) . . . . ?
C2 C1 C6 N2 -177.9(2) . . . . ?
N1 C1 C6 C5 179.7(2) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
C8 N3 C7 O1 3.6(4) . . . . ?
C8 N3 C7 N1 -177.9(2) . . . . ?
C1 N1 C7 O1 -55.7(3) . . . . ?
Co1 N1 C7 O1 118.9(2) . . . . ?
C1 N1 C7 N3 125.7(2) . . . . ?
Co1 N1 C7 N3 -59.7(3) . . . . ?
C7 N3 C8 C9 179.6(3) . . . . ?
C7 N3 C8 C10 61.3(4) . . . . ?
C7 N3 C8 C11 -61.3(3) . . . . ?
C13 N4 C12 O2 -2.3(5) . . . . ?
C13 N4 C12 N2 179.7(2) . . . . ?
C6 N2 C12 O2 44.7(4) . . . . ?
Co1 N2 C12 O2 -133.8(2) . . . . ?
C6 N2 C12 N4 -137.2(3) . . . . ?
Co1 N2 C12 N4 44.3(3) . . . . ?
C12 N4 C13 C14 176.5(3) . . . . ?
C12 N4 C13 C16 58.1(4) . . . . ?
C12 N4 C13 C15 -64.0(3) . . . . ?
C21 C17 C18 C19 0.1(3) . . . . ?
Co1 C17 C18 C19 -58.9(2) . . . . ?
C21 C17 C18 Co1 59.01(19) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
Co1 C18 C19 C20 -61.3(2) . . . . ?
C17 C18 C19 Co1 60.1(2) . . . . ?
C18 C19 C20 C21 1.9(3) . . . . ?
Co1 C19 C20 C21 -60.3(2) . . . . ?
C18 C19 C20 Co1 62.2(2) . . . . ?
C18 C17 C21 C20 1.1(3) . . . . ?
Co1 C17 C21 C20 61.23(19) . . . . ?
C18 C17 C21 Co1 -60.1(2) . . . . ?
C19 C20 C21 C17 -1.8(3) . . . . ?
Co1 C20 C21 C17 -62.25(19) . . . . ?
C19 C20 C21 Co1 60.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3N F2 0.88 2.16 3.029(3) 167.2 . yes
N4 H4N F1 0.88 2.24 3.102(3) 165.3 . yes
C5 H5 O2 0.95 2.40 2.903(3) 112.9 . yes
C9 H9C O2 0.98 2.59 3.447(4) 145.9 2_556 yes
C10 H10A O1 0.98 2.60 3.155(3) 116.0 . yes
C11 H11C O1 0.98 2.51 3.118(4) 119.8 . yes
C15 H15C O2 0.98 2.56 3.161(4) 119.4 . yes
C16 H16A O2 0.98 2.45 3.047(3) 118.7 . yes

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_MZ-7-65_recrystallize_faces2
_database_code_depnum_ccdc_archive 'CCDC 2294063'
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2023-09-10 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H43 Co F6 N4 O9 S2'
_chemical_formula_weight         828.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.1203(3)
_cell_length_b                   10.1625(5)
_cell_length_c                   24.1368(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.2917(19)
_cell_angle_gamma                90
_cell_volume                     3705.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15907
_cell_measurement_theta_min      3.3890
_cell_measurement_theta_max      77.9540

_exptl_crystal_description       Plate
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    5.439
_shelx_estimated_absorpt_T_min   0.670
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.71a (Rigaku Oxford Diffraction, 2022) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            38802
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.722
_diffrn_reflns_theta_max         68.601
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6762
_reflns_number_gt                5542
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1237P)²+5.4762P] 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         6762
_refine_ls_number_parameters     504
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.2206
_refine_ls_wR_factor_gt          0.2102
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.050
_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
Co1 Co 0.13078(4) 0.30537(8) 0.16734(3) 0.0357(2) Uani 1 1 d . . . . .
O1 O -0.0851(2) 0.4543(4) 0.11325(14) 0.0461(8) Uani 1 1 d . . . . .
O2 O 0.2776(2) 0.0378(3) 0.12200(14) 0.0427(8) Uani 1 1 d . . . . .
N1 N 0.0303(2) 0.2991(4) 0.11982(15) 0.0351(9) Uani 1 1 d . . . . .
N2 N -0.1022(2) 0.2743(4) 0.16357(15) 0.0369(9) Uani 1 1 d . . . . .
H2 H -0.079154 0.200072 0.176176 0.044 Uiso 1 1 calc R U . . .
N3 N 0.1816(2) 0.2175(4) 0.10895(15) 0.0341(8) Uani 1 1 d . . . . .
N4 N 0.3330(2) 0.2347(4) 0.09976(13) 0.0292(7) Uani 1 1 d . . . . .
H4 H 0.321639 0.317889 0.092271 0.035 Uiso 1 1 calc R U . . .
C1 C 0.0403(3) 0.2411(5) 0.06889(17) 0.0323(9) Uani 1 1 d . . . . .
C2 C -0.0243(3) 0.2263(5) 0.02558(18) 0.0375(10) Uani 1 1 d . . . . .
H2A H -0.082722 0.258299 0.029534 0.045 Uiso 1 1 calc R U . . .
C3 C -0.0015(3) 0.1652(5) -0.02205(19) 0.0421(11) Uani 1 1 d . . . . .
H3 H -0.044591 0.154735 -0.051473 0.050 Uiso 1 1 calc R U . . .
C4 C 0.0849(3) 0.1175(5) -0.02825(18) 0.0420(11) Uani 1 1 d . . . . .
H4A H 0.099190 0.075956 -0.061985 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1491(3) 0.1297(5) 0.01346(18) 0.0374(10) Uani 1 1 d . . . . .
H5 H 0.206880 0.095618 0.009157 0.045 Uiso 1 1 calc R U . . .
C6 C 0.1271(3) 0.1934(4) 0.06226(17) 0.0329(9) Uani 1 1 d . . . . .
C7 C -0.0535(2) 0.3437(5) 0.13220(17) 0.0342(10) Uani 1 1 d . . . . .
C8 C -0.0337(3) 0.5382(6) 0.0768(2) 0.0502(13) Uani 1 1 d . . . . .
H8A H -0.060620 0.625810 0.074445 0.075 Uiso 1 1 calc R U . . .
H8B H -0.033320 0.499003 0.039725 0.075 Uiso 1 1 calc R U . . .
H8C H 0.027223 0.545694 0.091971 0.075 Uiso 1 1 calc R U . . .
C9 C -0.1943(3) 0.3060(5) 0.1811(2) 0.0407(11) Uani 1 1 d . . . . .
C10 C -0.2203(3) 0.1930(6) 0.2177(3) 0.0565(15) Uani 1 1 d . . . . .
H10A H -0.280076 0.207911 0.230606 0.085 Uiso 1 1 calc R U . . .
H10B H -0.178453 0.186920 0.249636 0.085 Uiso 1 1 calc R U . . .
H10C H -0.219189 0.110776 0.196481 0.085 Uiso 1 1 calc R U . . .
C11 C -0.1930(3) 0.4352(6) 0.2140(2) 0.0548(14) Uani 1 1 d . . . . .
H11A H -0.252234 0.453101 0.227169 0.082 Uiso 1 1 calc R U . . .
H11B H -0.174891 0.507398 0.189995 0.082 Uiso 1 1 calc R U . . .
H11C H -0.150896 0.427712 0.245776 0.082 Uiso 1 1 calc R U . . .
C12 C -0.2567(3) 0.3158(7) 0.1303(2) 0.0564(15) Uani 1 1 d . . . . .
H12A H -0.316939 0.333143 0.141934 0.085 Uiso 1 1 calc R U . . .
H12B H -0.255767 0.232889 0.109582 0.085 Uiso 1 1 calc R U . . .
H12C H -0.237605 0.387803 0.106499 0.085 Uiso 1 1 calc R U . . .
C13 C 0.2654(3) 0.1618(5) 0.11009(17) 0.0326(9) Uani 1 1 d . . . . .
C14 C 0.2021(3) -0.0409(6) 0.1393(2) 0.0463(12) Uani 1 1 d . . . . .
H14A H 0.221874 -0.130805 0.147642 0.069 Uiso 1 1 calc R U . . .
H14B H 0.156524 -0.042794 0.109267 0.069 Uiso 1 1 calc R U . . .
H14C H 0.177647 -0.001581 0.172407 0.069 Uiso 1 1 calc R U . . .
C15 C 0.4284(3) 0.1944(5) 0.09904(17) 0.0351(10) Uani 1 1 d . . . . .
C16 C 0.4563(3) 0.1284(7) 0.15390(19) 0.0501(13) Uani 1 1 d . . . . .
H16A H 0.520061 0.111070 0.154699 0.075 Uiso 1 1 calc R U . . .
H16B H 0.424177 0.045267 0.157428 0.075 Uiso 1 1 calc R U . . .
H16C H 0.442448 0.186662 0.184739 0.075 Uiso 1 1 calc R U . . .
C17 C 0.4405(3) 0.1024(6) 0.05025(19) 0.0449(12) Uani 1 1 d . . . . .
H17A H 0.502585 0.075251 0.049471 0.067 Uiso 1 1 calc R U . . .
H17B H 0.423658 0.148152 0.015663 0.067 Uiso 1 1 calc R U . . .
H17C H 0.402943 0.024639 0.054176 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4796(3) 0.3225(6) 0.0914(2) 0.0484(13) Uani 1 1 d . . . . .
H18A H 0.542748 0.302771 0.088637 0.073 Uiso 1 1 calc R U . . .
H18B H 0.471289 0.380244 0.123335 0.073 Uiso 1 1 calc R U . . .
H18C H 0.457740 0.366617 0.057488 0.073 Uiso 1 1 calc R U . . .
C19 C 0.1410(4) 0.2617(8) 0.2505(2) 0.0581(16) Uani 1 1 d . . . . .
H19 H 0.124284 0.181538 0.267503 0.070 Uiso 1 1 calc R U . . .
C20 C 0.2253(3) 0.2924(6) 0.23020(19) 0.0476(13) Uani 1 1 d . . . . .
H20 H 0.275299 0.235681 0.231097 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2225(3) 0.4200(6) 0.2086(2) 0.0494(13) Uani 1 1 d . . . . .
H21 H 0.270173 0.465445 0.192685 0.059 Uiso 1 1 calc R U . . .
C22 C 0.1353(4) 0.4699(7) 0.2149(2) 0.0576(15) Uani 1 1 d . . . . .
H22 H 0.114336 0.554123 0.203404 0.069 Uiso 1 1 calc R U . . .
C23 C 0.0864(3) 0.3732(8) 0.2407(2) 0.0623(18) Uani 1 1 d . . . . .
H23 H 0.026233 0.380804 0.250197 0.075 Uiso 1 1 calc R U . . .
S1 S 0.23566(7) 0.58588(13) 0.06015(5) 0.0459(3) Uani 1 1 d . . . . .
F1 F 0.3485(2) 0.7769(4) 0.07760(16) 0.0648(9) Uani 1 1 d . . . . .
F2 F 0.2502(3) 0.8161(4) 0.01286(17) 0.0758(11) Uani 1 1 d . . . . .
F3 F 0.3577(3) 0.6844(4) -0.00153(16) 0.0768(11) Uani 1 1 d . . . . .
C24 C 0.3018(3) 0.7209(6) 0.0351(2) 0.0527(13) Uani 1 1 d . . . . .
O3 O 0.1815(2) 0.6462(5) 0.10026(19) 0.0668(11) Uani 1 1 d . . . . .
O4 O 0.3021(2) 0.4988(4) 0.08313(18) 0.0611(10) Uani 1 1 d . . . . .
O5 O 0.1888(3) 0.5391(5) 0.01080(19) 0.0727(13) Uani 1 1 d . . . . .
S2 S -0.01294(7) -0.05926(15) 0.23782(6) 0.0506(4) Uani 1 1 d . . . . .
F4 F -0.1140(2) -0.1892(5) 0.16622(15) 0.0872(14) Uani 1 1 d . . . . .
F5 F 0.0279(3) -0.2158(5) 0.15723(14) 0.0820(12) Uani 1 1 d . . . . .
F6 F -0.0399(3) -0.3121(4) 0.22318(15) 0.0687(10) Uani 1 1 d . . . . .
C25 C -0.0349(4) -0.2016(7) 0.1940(2) 0.0567(15) Uani 1 1 d . . . . .
O6 O -0.0830(3) -0.0627(5) 0.27608(18) 0.0733(13) Uani 1 1 d . . . . .
O7 O -0.0155(3) 0.0469(5) 0.1982(2) 0.0785(14) Uani 1 1 d . . . . .
O8 O 0.0736(2) -0.0841(4) 0.26062(15) 0.0523(9) Uani 1 1 d . . . . .
O9 O -0.0877(6) 0.3206(10) 0.3425(4) 0.095(2) Uani 0.616(8) 1 d D U P A 1
C26 C -0.0475(10) 0.2076(15) 0.3638(6) 0.094(3) Uani 0.616(8) 1 d D U P A 1
H26A H 0.008342 0.231207 0.384248 0.113 Uiso 0.616(8) 1 calc R U P A 1
H26B H -0.032900 0.147937 0.333049 0.113 Uiso 0.616(8) 1 calc R U P A 1
C27 C -0.1082(11) 0.1385(17) 0.4022(9) 0.086(2) Uani 0.616(8) 1 d D U P A 1
H27A H -0.119343 0.047182 0.389435 0.103 Uiso 0.616(8) 1 calc R U P A 1
H27B H -0.081313 0.135617 0.440224 0.103 Uiso 0.616(8) 1 calc R U P A 1
C28 C -0.1922(10) 0.2146(15) 0.4012(6) 0.0879(19) Uani 0.616(8) 1 d D U P A 1
H28A H -0.213407 0.227507 0.439141 0.105 Uiso 0.616(8) 1 calc R U P A 1
H28B H -0.239003 0.170342 0.378219 0.105 Uiso 0.616(8) 1 calc R U P A 1
C29 C -0.1650(10) 0.3463(15) 0.3753(7) 0.088(2) Uani 0.616(8) 1 d D U P A 1
H29A H -0.214111 0.381616 0.351289 0.106 Uiso 0.616(8) 1 calc R U P A 1
H29B H -0.150304 0.411591 0.404647 0.106 Uiso 0.616(8) 1 calc R U P A 1
O9B O -0.1984(9) 0.3333(14) 0.4249(6) 0.089(3) Uani 0.384(8) 1 d D U P A 2
C26B C -0.1459(15) 0.373(2) 0.3814(10) 0.091(3) Uani 0.384(8) 1 d D U P A 2
H26C H -0.122623 0.462979 0.388845 0.109 Uiso 0.384(8) 1 calc R U P A 2
H26D H -0.181895 0.375577 0.346264 0.109 Uiso 0.384(8) 1 calc R U P A 2
C27B C -0.0703(13) 0.278(2) 0.3764(11) 0.0879(19) Uani 0.384(8) 1 d D U P A 2
H27C H -0.059963 0.259504 0.336961 0.105 Uiso 0.384(8) 1 calc R U P A 2
H27D H -0.015331 0.315143 0.393886 0.105 Uiso 0.384(8) 1 calc R U P A 2
C28B C -0.0970(18) 0.157(2) 0.4056(15) 0.088(2) Uani 0.384(8) 1 d D U P A 2
H28C H -0.056359 0.138008 0.437858 0.106 Uiso 0.384(8) 1 calc R U P A 2
H28D H -0.097871 0.079916 0.380330 0.106 Uiso 0.384(8) 1 calc R U P A 2
C29B C -0.1910(15) 0.1896(18) 0.4243(10) 0.088(3) Uani 0.384(8) 1 d D U P A 2
H29C H -0.236199 0.151239 0.398262 0.106 Uiso 0.384(8) 1 calc R U P A 2
H29D H -0.200012 0.153599 0.461804 0.106 Uiso 0.384(8) 1 calc R U P A 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
Co1 N3 1.860(4) . ?
Co1 N1 1.868(4) . ?
Co1 C22 2.027(6) . ?
Co1 C23 2.039(5) . ?
Co1 C21 2.041(5) . ?
Co1 C20 2.047(5) . ?
Co1 C19 2.056(5) . ?
O1 C7 1.298(6) . ?
O1 C8 1.469(6) . ?
O2 C13 1.304(6) . ?
O2 C14 1.467(5) . ?
N1 C1 1.377(6) . ?
N1 C7 1.389(5) . ?
N2 C7 1.288(6) . ?
N2 C9 1.506(5) . ?
N2 H2 0.8800 . ?
N3 C13 1.387(5) . ?
N3 C6 1.391(5) . ?
N4 C13 1.295(5) . ?
N4 C15 1.500(5) . ?
N4 H4 0.8800 . ?
C1 C2 1.409(6) . ?
C1 C6 1.414(6) . ?
C2 C3 1.362(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.407(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(6) . ?
C5 H5 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.510(7) . ?
C9 C12 1.521(7) . ?
C9 C11 1.534(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.520(6) . ?
C15 C18 1.530(7) . ?
C15 C16 1.529(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C23 1.417(10) . ?
C19 C20 1.420(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.426(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
S1 O3 1.431(4) . ?
S1 O4 1.434(4) . ?
S1 O5 1.442(4) . ?
S1 C24 1.816(6) . ?
F1 C24 1.349(7) . ?
F2 C24 1.340(7) . ?
F3 C24 1.301(6) . ?
S2 O8 1.421(3) . ?
S2 O6 1.433(4) . ?
S2 O7 1.442(4) . ?
S2 C25 1.814(6) . ?
F4 C25 1.353(6) . ?
F5 C25 1.335(6) . ?
F6 C25 1.329(7) . ?
O9 C26 1.389(16) . ?
O9 C29 1.461(16) . ?
C26 C27 1.503(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.487(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.54(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
O9B C26B 1.400(18) . ?
O9B C29B 1.465(17) . ?
C26B C27B 1.50(2) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.487(19) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C29B 1.55(2) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?

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
N3 Co1 N1 82.47(15) . . ?
N3 Co1 C22 145.0(2) . . ?
N1 Co1 C22 112.57(19) . . ?
N3 Co1 C23 168.7(2) . . ?
N1 Co1 C23 104.88(17) . . ?
C22 Co1 C23 40.1(3) . . ?
N3 Co1 C21 110.55(18) . . ?
N1 Co1 C21 147.1(2) . . ?
C22 Co1 C21 41.0(2) . . ?
C23 Co1 C21 67.9(2) . . ?
N3 Co1 C20 103.49(18) . . ?
N1 Co1 C20 168.47(19) . . ?
C22 Co1 C20 68.1(2) . . ?
C23 Co1 C20 67.8(2) . . ?
C21 Co1 C20 40.0(2) . . ?
N3 Co1 C19 128.2(2) . . ?
N1 Co1 C19 128.28(18) . . ?
C22 Co1 C19 68.0(3) . . ?
C23 Co1 C19 40.5(3) . . ?
C21 Co1 C19 67.9(2) . . ?
C20 Co1 C19 40.5(2) . . ?
C7 O1 C8 121.2(4) . . ?
C13 O2 C14 119.0(4) . . ?
C1 N1 C7 117.7(3) . . ?
C1 N1 Co1 116.6(3) . . ?
C7 N1 Co1 125.7(3) . . ?
C7 N2 C9 127.2(4) . . ?
C7 N2 H2 116.4 . . ?
C9 N2 H2 116.4 . . ?
C13 N3 C6 117.1(4) . . ?
C13 N3 Co1 125.8(3) . . ?
C6 N3 Co1 116.7(3) . . ?
C13 N4 C15 127.8(4) . . ?
C13 N4 H4 116.1 . . ?
C15 N4 H4 116.1 . . ?
N1 C1 C2 127.6(4) . . ?
N1 C1 C6 112.5(4) . . ?
C2 C1 C6 119.9(4) . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C4 C5 C6 118.3(4) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
N3 C6 C5 127.7(4) . . ?
N3 C6 C1 111.8(4) . . ?
C5 C6 C1 120.5(4) . . ?
N2 C7 O1 118.1(4) . . ?
N2 C7 N1 119.7(4) . . ?
O1 C7 N1 122.2(4) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 105.4(4) . . ?
N2 C9 C12 109.8(4) . . ?
C10 C9 C12 110.7(4) . . ?
N2 C9 C11 109.6(4) . . ?
C10 C9 C11 110.3(4) . . ?
C12 C9 C11 110.9(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 O2 119.3(4) . . ?
N4 C13 N3 119.4(4) . . ?
O2 C13 N3 121.3(4) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C17 108.8(3) . . ?
N4 C15 C18 105.1(4) . . ?
C17 C15 C18 110.7(4) . . ?
N4 C15 C16 110.0(3) . . ?
C17 C15 C16 111.3(4) . . ?
C18 C15 C16 110.7(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C19 C20 106.9(6) . . ?
C23 C19 Co1 69.1(3) . . ?
C20 C19 Co1 69.4(3) . . ?
C23 C19 H19 126.5 . . ?
C20 C19 H19 126.5 . . ?
Co1 C19 H19 126.5 . . ?
C21 C20 C19 108.6(5) . . ?
C21 C20 Co1 69.8(3) . . ?
C19 C20 Co1 70.1(3) . . ?
C21 C20 H20 125.7 . . ?
C19 C20 H20 125.7 . . ?
Co1 C20 H20 126.0 . . ?
C20 C21 C22 107.8(5) . . ?
C20 C21 Co1 70.2(3) . . ?
C22 C21 Co1 69.0(3) . . ?
C20 C21 H21 126.1 . . ?
C22 C21 H21 126.1 . . ?
Co1 C21 H21 126.2 . . ?
C23 C22 C21 107.8(6) . . ?
C23 C22 Co1 70.4(3) . . ?
C21 C22 Co1 70.0(3) . . ?
C23 C22 H22 126.1 . . ?
C21 C22 H22 126.1 . . ?
Co1 C22 H22 125.1 . . ?
C22 C23 C19 108.9(4) . . ?
C22 C23 Co1 69.5(3) . . ?
C19 C23 Co1 70.4(3) . . ?
C22 C23 H23 125.6 . . ?
C19 C23 H23 125.6 . . ?
Co1 C23 H23 126.1 . . ?
O3 S1 O4 114.5(3) . . ?
O3 S1 O5 115.1(3) . . ?
O4 S1 O5 115.5(3) . . ?
O3 S1 C24 103.9(3) . . ?
O4 S1 C24 102.1(2) . . ?
O5 S1 C24 103.5(3) . . ?
F3 C24 F2 108.5(5) . . ?
F3 C24 F1 107.6(4) . . ?
F2 C24 F1 106.1(5) . . ?
F3 C24 S1 113.1(5) . . ?
F2 C24 S1 111.1(4) . . ?
F1 C24 S1 110.1(4) . . ?
O8 S2 O6 116.0(2) . . ?
O8 S2 O7 112.9(2) . . ?
O6 S2 O7 116.4(3) . . ?
O8 S2 C25 103.2(3) . . ?
O6 S2 C25 103.5(3) . . ?
O7 S2 C25 102.1(3) . . ?
F6 C25 F5 108.5(5) . . ?
F6 C25 F4 105.9(5) . . ?
F5 C25 F4 108.5(5) . . ?
F6 C25 S2 112.2(4) . . ?
F5 C25 S2 110.8(4) . . ?
F4 C25 S2 110.6(5) . . ?
C26 O9 C29 107.2(10) . . ?
O9 C26 C27 110.2(12) . . ?
O9 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
O9 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 106.9(13) . . ?
C28 C27 H27A 110.3 . . ?
C26 C27 H27A 110.3 . . ?
C28 C27 H27B 110.3 . . ?
C26 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
C27 C28 C29 102.5(13) . . ?
C27 C28 H28A 111.3 . . ?
C29 C28 H28A 111.3 . . ?
C27 C28 H28B 111.3 . . ?
C29 C28 H28B 111.3 . . ?
H28A C28 H28B 109.2 . . ?
O9 C29 C28 107.3(11) . . ?
O9 C29 H29A 110.3 . . ?
C28 C29 H29A 110.3 . . ?
O9 C29 H29B 110.3 . . ?
C28 C29 H29B 110.3 . . ?
H29A C29 H29B 108.5 . . ?
C26B O9B C29B 103.8(12) . . ?
O9B C26B C27B 109.2(13) . . ?
O9B C26B H26C 109.8 . . ?
C27B C26B H26C 109.8 . . ?
O9B C26B H26D 109.8 . . ?
C27B C26B H26D 109.8 . . ?
H26C C26B H26D 108.3 . . ?
C28B C27B C26B 105.9(15) . . ?
C28B C27B H27C 110.5 . . ?
C26B C27B H27C 110.5 . . ?
C28B C27B H27D 110.5 . . ?
C26B C27B H27D 110.5 . . ?
H27C C27B H27D 108.7 . . ?
C27B C28B C29B 103.2(14) . . ?
C27B C28B H28C 111.1 . . ?
C29B C28B H28C 111.1 . . ?
C27B C28B H28D 111.1 . . ?
C29B C28B H28D 111.1 . . ?
H28C C28B H28D 109.1 . . ?
O9B C29B C28B 106.8(14) . . ?
O9B C29B H29C 110.4 . . ?
C28B C29B H29C 110.4 . . ?
O9B C29B H29D 110.4 . . ?
C28B C29B H29D 110.4 . . ?
H29C C29B H29D 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Co1 N1 C1 -1.2(3) . . . . ?
C22 Co1 N1 C1 145.9(4) . . . . ?
C23 Co1 N1 C1 -172.4(4) . . . . ?
C21 Co1 N1 C1 115.4(4) . . . . ?
C20 Co1 N1 C1 -123.2(10) . . . . ?
C19 Co1 N1 C1 -134.9(4) . . . . ?
N3 Co1 N1 C7 176.5(4) . . . . ?
C22 Co1 N1 C7 -36.4(5) . . . . ?
C23 Co1 N1 C7 5.3(5) . . . . ?
C21 Co1 N1 C7 -66.9(5) . . . . ?
C20 Co1 N1 C7 54.6(12) . . . . ?
C19 Co1 N1 C7 42.8(5) . . . . ?
N1 Co1 N3 C13 -171.6(4) . . . . ?
C22 Co1 N3 C13 69.3(5) . . . . ?
C23 Co1 N3 C13 -40.3(12) . . . . ?
C21 Co1 N3 C13 39.6(4) . . . . ?
C20 Co1 N3 C13 -1.7(4) . . . . ?
C19 Co1 N3 C13 -37.9(5) . . . . ?
N1 Co1 N3 C6 1.0(3) . . . . ?
C22 Co1 N3 C6 -118.1(4) . . . . ?
C23 Co1 N3 C6 132.4(10) . . . . ?
C21 Co1 N3 C6 -147.7(3) . . . . ?
C20 Co1 N3 C6 171.0(3) . . . . ?
C19 Co1 N3 C6 134.8(3) . . . . ?
C7 N1 C1 C2 3.3(7) . . . . ?
Co1 N1 C1 C2 -178.8(4) . . . . ?
C7 N1 C1 C6 -176.8(4) . . . . ?
Co1 N1 C1 C6 1.1(5) . . . . ?
N1 C1 C2 C3 -179.8(5) . . . . ?
C6 C1 C2 C3 0.3(7) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C3 C4 C5 C6 -1.3(7) . . . . ?
C13 N3 C6 C5 -6.6(7) . . . . ?
Co1 N3 C6 C5 -179.9(4) . . . . ?
C13 N3 C6 C1 172.6(4) . . . . ?
Co1 N3 C6 C1 -0.7(5) . . . . ?
C4 C5 C6 N3 -179.3(4) . . . . ?
C4 C5 C6 C1 1.5(7) . . . . ?
N1 C1 C6 N3 -0.3(5) . . . . ?
C2 C1 C6 N3 179.6(4) . . . . ?
N1 C1 C6 C5 179.0(4) . . . . ?
C2 C1 C6 C5 -1.1(7) . . . . ?
C9 N2 C7 O1 0.6(7) . . . . ?
C9 N2 C7 N1 -179.6(4) . . . . ?
C8 O1 C7 N2 -179.4(4) . . . . ?
C8 O1 C7 N1 0.7(7) . . . . ?
C1 N1 C7 N2 100.9(5) . . . . ?
Co1 N1 C7 N2 -76.8(5) . . . . ?
C1 N1 C7 O1 -79.3(6) . . . . ?
Co1 N1 C7 O1 103.0(5) . . . . ?
C7 N2 C9 C10 -179.7(5) . . . . ?
C7 N2 C9 C12 61.0(6) . . . . ?
C7 N2 C9 C11 -61.0(6) . . . . ?
C15 N4 C13 O2 0.6(6) . . . . ?
C15 N4 C13 N3 179.8(4) . . . . ?
C14 O2 C13 N4 173.7(4) . . . . ?
C14 O2 C13 N3 -5.4(6) . . . . ?
C6 N3 C13 N4 102.5(5) . . . . ?
Co1 N3 C13 N4 -84.9(5) . . . . ?
C6 N3 C13 O2 -78.3(5) . . . . ?
Co1 N3 C13 O2 94.3(5) . . . . ?
C13 N4 C15 C17 68.0(5) . . . . ?
C13 N4 C15 C18 -173.4(4) . . . . ?
C13 N4 C15 C16 -54.2(6) . . . . ?
C23 C19 C20 C21 0.2(6) . . . . ?
Co1 C19 C20 C21 59.4(3) . . . . ?
C23 C19 C20 Co1 -59.1(3) . . . . ?
C19 C20 C21 C22 -0.6(6) . . . . ?
Co1 C20 C21 C22 59.0(3) . . . . ?
C19 C20 C21 Co1 -59.6(3) . . . . ?
C20 C21 C22 C23 0.8(6) . . . . ?
Co1 C21 C22 C23 60.5(4) . . . . ?
C20 C21 C22 Co1 -59.8(4) . . . . ?
C21 C22 C23 C19 -0.6(6) . . . . ?
Co1 C22 C23 C19 59.6(4) . . . . ?
C21 C22 C23 Co1 -60.3(3) . . . . ?
C20 C19 C23 C22 0.2(6) . . . . ?
Co1 C19 C23 C22 -59.1(4) . . . . ?
C20 C19 C23 Co1 59.3(3) . . . . ?
O3 S1 C24 F3 178.5(4) . . . . ?
O4 S1 C24 F3 59.3(5) . . . . ?
O5 S1 C24 F3 -60.9(5) . . . . ?
O3 S1 C24 F2 -59.2(5) . . . . ?
O4 S1 C24 F2 -178.4(4) . . . . ?
O5 S1 C24 F2 61.4(5) . . . . ?
O3 S1 C24 F1 58.1(4) . . . . ?
O4 S1 C24 F1 -61.2(4) . . . . ?
O5 S1 C24 F1 178.6(4) . . . . ?
O8 S2 C25 F6 65.7(4) . . . . ?
O6 S2 C25 F6 -55.6(5) . . . . ?
O7 S2 C25 F6 -177.0(4) . . . . ?
O8 S2 C25 F5 -55.8(5) . . . . ?
O6 S2 C25 F5 -177.1(4) . . . . ?
O7 S2 C25 F5 61.6(5) . . . . ?
O8 S2 C25 F4 -176.2(4) . . . . ?
O6 S2 C25 F4 62.4(5) . . . . ?
O7 S2 C25 F4 -58.9(4) . . . . ?
C29 O9 C26 C27 13.1(17) . . . . ?
O9 C26 C27 C28 3(2) . . . . ?
C26 C27 C28 C29 -16.0(18) . . . . ?
C26 O9 C29 C28 -23.4(15) . . . . ?
C27 C28 C29 O9 24.1(17) . . . . ?
C29B O9B C26B C27B -32(2) . . . . ?
O9B C26B C27B C28B 19(3) . . . . ?
C26B C27B C28B C29B 2(3) . . . . ?
C26B O9B C29B C28B 33(2) . . . . ?
C27B C28B C29B O9B -21(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O7 0.88 1.90 2.769(6) 172.2 . yes
N4 H4 O4 0.88 1.87 2.751(6) 174.5 . yes

_refine_diff_density_max         1.462
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.098



####################################################################### 
# 
# 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_MZ-7-80_OEt_faces4_a
_database_code_depnum_ccdc_archive 'CCDC 2294086'
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2023-09-10 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H63 Co F6 N4 O8 S2'
_chemical_formula_weight         928.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   13.3154(7)
_cell_length_b                   10.2609(3)
_cell_length_c                   15.6925(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.217(5)
_cell_angle_gamma                90
_cell_volume                     2058.73(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9145
_cell_measurement_theta_min      2.9620
_cell_measurement_theta_max      72.0440

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    4.937
_shelx_estimated_absorpt_T_min   0.360
_shelx_estimated_absorpt_T_max   0.724
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.86a (Rigaku Oxford Diffraction, 2023) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            19120
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.309
_diffrn_reflns_theta_max         70.066
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             3783
_reflns_number_gt                2914
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+4.0000P] 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         3783
_refine_ls_number_parameters     466
_refine_ls_number_restraints     1402
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0907
_refine_ls_wR_factor_ref         0.2429
_refine_ls_wR_factor_gt          0.2310
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.059
_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
Co1 Co 0.500000 0.62703(9) 0.250000 0.0652(4) Uani 1 2 d DS TU P A .
N1 N 0.5872(4) 0.7630(4) 0.3045(3) 0.0601(10) Uani 1 1 d . U . . .
C1 C 0.5487(4) 0.8875(4) 0.2796(3) 0.0554(12) Uani 1 1 d . U . . .
C2 C 0.6001(5) 1.0051(4) 0.3100(4) 0.0642(13) Uani 1 1 d . U . . .
H2A H 0.667796 1.005509 0.350979 0.077 Uiso 1 1 calc R U . . .
C3 C 0.5499(5) 1.1187(5) 0.2792(4) 0.0735(16) Uani 1 1 d . U . . .
H3 H 0.583854 1.199388 0.297991 0.088 Uiso 1 1 calc R U . . .
O1A O 0.7104(9) 0.7303(12) 0.4566(6) 0.0727(18) Uani 0.473(8) 1 d D U P A 1
C4A C 0.6931(13) 0.750(4) 0.3723(9) 0.0551(17) Uani 0.473(8) 1 d D U P A 1
C5A C 0.6250(12) 0.736(2) 0.5007(9) 0.093(4) Uani 0.473(8) 1 d D U P A 1
H5AA H 0.571250 0.799291 0.468856 0.111 Uiso 0.473(8) 1 calc R U P A 1
H5AB H 0.591430 0.649584 0.497358 0.111 Uiso 0.473(8) 1 calc R U P A 1
C6A C 0.660(2) 0.772(2) 0.5844(11) 0.113(6) Uani 0.473(8) 1 d D U P A 1
H6AA H 0.602437 0.774531 0.611370 0.136 Uiso 0.473(8) 1 calc R U P A 1
H6AB H 0.712766 0.708443 0.616253 0.136 Uiso 0.473(8) 1 calc R U P A 1
H6AC H 0.692601 0.858040 0.587772 0.136 Uiso 0.473(8) 1 calc R U P A 1
N2A N 0.7727(10) 0.7547(14) 0.3410(10) 0.058(2) Uani 0.473(8) 1 d D U P A 1
H2AA H 0.757576 0.761184 0.282869 0.069 Uiso 0.473(8) 1 calc R U P A 1
C7A C 0.8876(11) 0.7508(16) 0.3888(9) 0.074(3) Uani 0.473(8) 1 d D U P A 1
C8A C 0.913(2) 0.862(2) 0.4571(17) 0.108(7) Uani 0.473(8) 1 d D U P A 1
H8AA H 0.876927 0.847804 0.502586 0.162 Uiso 0.473(8) 1 calc R U P A 1
H8AB H 0.989001 0.864988 0.485148 0.162 Uiso 0.473(8) 1 calc R U P A 1
H8AC H 0.890629 0.945498 0.427126 0.162 Uiso 0.473(8) 1 calc R U P A 1
C9A C 0.9388(11) 0.765(2) 0.3187(10) 0.111(6) Uani 0.473(8) 1 d D U P A 1
H9AA H 1.014812 0.763345 0.344530 0.133 Uiso 0.473(8) 1 calc R U P A 1
H9AB H 0.917851 0.692978 0.276364 0.133 Uiso 0.473(8) 1 calc R U P A 1
H9AC H 0.918143 0.847950 0.287914 0.133 Uiso 0.473(8) 1 calc R U P A 1
C10A C 0.9107(14) 0.6200(16) 0.4367(13) 0.105(5) Uani 0.473(8) 1 d D U P A 1
H10A H 0.874484 0.615562 0.483056 0.157 Uiso 0.473(8) 1 calc R U P A 1
H10B H 0.886119 0.549195 0.394014 0.157 Uiso 0.473(8) 1 calc R U P A 1
H10C H 0.986183 0.611312 0.463592 0.157 Uiso 0.473(8) 1 calc R U P A 1
O1B O 0.6809(8) 0.7864(10) 0.4410(6) 0.0727(18) Uani 0.527(8) 1 d D U P A 2
C4B C 0.6743(12) 0.752(4) 0.3602(8) 0.0551(17) Uani 0.527(8) 1 d D U P A 2
C5B C 0.5863(10) 0.8064(16) 0.4698(7) 0.079(3) Uani 0.527(8) 1 d D U P A 2
H5BA H 0.553811 0.889977 0.444913 0.095 Uiso 0.527(8) 1 calc R U P A 2
H5BB H 0.535977 0.736010 0.444534 0.095 Uiso 0.527(8) 1 calc R U P A 2
C6B C 0.6013(13) 0.808(2) 0.5528(10) 0.117(6) Uani 0.527(8) 1 d D U P A 2
H6BA H 0.534513 0.822108 0.566276 0.141 Uiso 0.527(8) 1 calc R U P A 2
H6BB H 0.631598 0.725152 0.578147 0.141 Uiso 0.527(8) 1 calc R U P A 2
H6BC H 0.649465 0.879406 0.578527 0.141 Uiso 0.527(8) 1 calc R U P A 2
N2B N 0.7579(9) 0.7145(12) 0.3421(9) 0.058(2) Uani 0.527(8) 1 d D U P A 2
H2B H 0.752019 0.697327 0.285934 0.069 Uiso 0.527(8) 1 calc R U P A 2
C7B C 0.8648(10) 0.6959(14) 0.4057(8) 0.074(3) Uani 0.527(8) 1 d D U P A 2
C8B C 0.9032(18) 0.829(2) 0.4469(17) 0.104(6) Uani 0.527(8) 1 d D U P A 2
H8BA H 0.856097 0.860303 0.480515 0.157 Uiso 0.527(8) 1 calc R U P A 2
H8BB H 0.973996 0.819661 0.486853 0.157 Uiso 0.527(8) 1 calc R U P A 2
H8BC H 0.903940 0.890988 0.399776 0.157 Uiso 0.527(8) 1 calc R U P A 2
C9B C 0.9285(12) 0.6400(19) 0.3546(11) 0.118(5) Uani 0.527(8) 1 d D U P A 2
H9BA H 0.999483 0.625783 0.393046 0.141 Uiso 0.527(8) 1 calc R U P A 2
H9BB H 0.898393 0.556616 0.329456 0.141 Uiso 0.527(8) 1 calc R U P A 2
H9BC H 0.931008 0.699660 0.306434 0.141 Uiso 0.527(8) 1 calc R U P A 2
C10B C 0.8567(14) 0.5982(17) 0.4764(10) 0.116(5) Uani 0.527(8) 1 d D U P A 2
H10D H 0.813444 0.634877 0.511823 0.174 Uiso 0.527(8) 1 calc R U P A 2
H10E H 0.824595 0.517568 0.447879 0.174 Uiso 0.527(8) 1 calc R U P A 2
H10F H 0.926732 0.579212 0.515098 0.174 Uiso 0.527(8) 1 calc R U P A 2
C11A C 0.5185(12) 0.4687(7) 0.1751(8) 0.066(4) Uani 0.5 1 d DG U P . .
H11A H 0.541848 0.470601 0.123150 0.080 Uiso 0.5 1 calc R U P A .
C12A C 0.4129(9) 0.4754(7) 0.1777(5) 0.060(3) Uani 0.5 1 d DG U P A .
H12A H 0.353190 0.482524 0.127890 0.072 Uiso 0.5 1 calc R U P . .
C13A C 0.4123(7) 0.4695(7) 0.2680(8) 0.051(3) Uani 0.5 1 d DG U P A .
H13A H 0.352051 0.472042 0.289128 0.062 Uiso 0.5 1 calc R U P . .
C14A C 0.5175(10) 0.4592(7) 0.3211(5) 0.058(3) Uani 0.5 1 d DG U P A .
H14A H 0.540004 0.453641 0.384039 0.070 Uiso 0.5 1 calc R U P . .
C15A C 0.5832(5) 0.4587(7) 0.2637(11) 0.072(4) Uani 0.5 1 d DG U P A .
H15A H 0.657306 0.452750 0.281458 0.086 Uiso 0.5 1 calc R U P . .
S1A S 0.7209(7) 0.3465(8) 0.5776(6) 0.0789(12) Uani 0.520(7) 1 d D U P B 1
O2A O 0.6210(12) 0.396(2) 0.5358(11) 0.098(5) Uani 0.520(7) 1 d D U P B 1
O3A O 0.8033(9) 0.3681(11) 0.5352(7) 0.124(4) Uani 0.520(7) 1 d D U P B 1
O4A O 0.7504(10) 0.3701(9) 0.6692(5) 0.099(3) Uani 0.520(7) 1 d D U P B 1
C16A C 0.7076(11) 0.1713(14) 0.5726(9) 0.093(3) Uani 0.520(7) 1 d D U P B 1
F1A F 0.7914(13) 0.1152(12) 0.6167(14) 0.198(6) Uani 0.520(7) 1 d D U P B 1
F2A F 0.6394(8) 0.1245(9) 0.6091(6) 0.123(3) Uani 0.520(7) 1 d D U P B 1
F3A F 0.6706(16) 0.1453(19) 0.4872(11) 0.166(7) Uani 0.520(7) 1 d D U P B 1
S1B S 0.7164(8) 0.3227(9) 0.5905(6) 0.0789(12) Uani 0.480(7) 1 d D U P B 2
O2B O 0.6341(14) 0.366(2) 0.5195(12) 0.129(8) Uani 0.480(7) 1 d D U P B 2
O3B O 0.8049(9) 0.4078(11) 0.6297(7) 0.105(4) Uani 0.480(7) 1 d D U P B 2
O4B O 0.6848(7) 0.2489(10) 0.6552(5) 0.085(3) Uani 0.480(7) 1 d D U P B 2
C16B C 0.7719(13) 0.2020(17) 0.5331(10) 0.110(4) Uani 0.480(7) 1 d D U P B 2
F1B F 0.8488(11) 0.1455(14) 0.5876(8) 0.138(4) Uani 0.480(7) 1 d D U P B 2
F2B F 0.7167(15) 0.0980(18) 0.5076(13) 0.151(6) Uani 0.480(7) 1 d D U P B 2
F3B F 0.7954(10) 0.2611(13) 0.4669(7) 0.158(5) Uani 0.480(7) 1 d D U P B 2
C21 C 1.163(3) 0.650(6) 0.807(3) 0.084(3) Uani 0.182(9) 1 d D U P C 1
H21A H 1.214778 0.605071 0.782842 0.101 Uiso 0.182(9) 1 calc R U P C 1
H21B H 1.198409 0.718013 0.848017 0.101 Uiso 0.182(9) 1 calc R U P C 1
H21C H 1.131301 0.586677 0.838091 0.101 Uiso 0.182(9) 1 calc R U P C 1
C22 C 1.085(4) 0.706(6) 0.736(3) 0.131(4) Uani 0.182(9) 1 d D U P C 1
H22A H 1.121135 0.765227 0.704294 0.157 Uiso 0.182(9) 1 calc R U P C 1
H22B H 1.054564 0.634943 0.694448 0.157 Uiso 0.182(9) 1 calc R U P C 1
C23 C 1.000000 0.777(4) 0.750000 0.124(6) Uani 0.364(17) 2 d DS TU P C 1
H23A H 0.957073 0.713329 0.771489 0.148 Uiso 0.182(9) 1 calc R U P C 1
H23B H 1.030398 0.836437 0.800513 0.148 Uiso 0.182(9) 1 calc R U P C 1
C24 C 0.929(4) 0.853(6) 0.687(2) 0.103(8) Uani 0.182(9) 1 d D U P C 1
H24A H 0.894010 0.792766 0.638202 0.123 Uiso 0.182(9) 1 calc R U P C 1
H24B H 0.972106 0.912578 0.661285 0.123 Uiso 0.182(9) 1 calc R U P C 1
C25 C 0.850(4) 0.930(6) 0.704(3) 0.104(13) Uani 0.182(9) 1 d D U P C 1
H25A H 0.810225 0.974379 0.649815 0.125 Uiso 0.182(9) 1 calc R U P C 1
H25B H 0.802294 0.874849 0.726185 0.125 Uiso 0.182(9) 1 calc R U P C 1
H25C H 0.881125 0.995788 0.749485 0.125 Uiso 0.182(9) 1 calc R U P C 1
C31 C 1.1661(8) 0.7610(11) 0.6322(6) 0.044(2) Uani 0.449(6) 1 d D U P D 2
H31A H 1.198924 0.846067 0.630602 0.053 Uiso 0.449(6) 1 calc R U P D 2
H31B H 1.206369 0.693471 0.612179 0.053 Uiso 0.449(6) 1 calc R U P D 2
H31C H 1.094459 0.762392 0.593111 0.053 Uiso 0.449(6) 1 calc R U P D 2
C32 C 1.1642(17) 0.735(2) 0.7165(11) 0.115(5) Uani 0.449(6) 1 d D U P D 2
H32A H 1.130873 0.817644 0.725814 0.138 Uiso 0.449(6) 1 calc R U P D 2
H32B H 1.239500 0.750746 0.744323 0.138 Uiso 0.449(6) 1 calc R U P D 2
C33 C 1.1455(14) 0.667(2) 0.7912(12) 0.084(3) Uani 0.449(6) 1 d D U P D 2
H33A H 1.181569 0.582167 0.798047 0.101 Uiso 0.449(6) 1 calc R U P D 2
H33B H 1.176678 0.718799 0.845627 0.101 Uiso 0.449(6) 1 calc R U P D 2
C34 C 1.0372(18) 0.646(3) 0.7839(15) 0.115(4) Uani 0.449(6) 1 d D U P D 2
H34A H 1.010536 0.724681 0.807123 0.138 Uiso 0.449(6) 1 calc R U P D 2
H34B H 1.032706 0.572980 0.823819 0.138 Uiso 0.449(6) 1 calc R U P D 2
C35 C 0.966(2) 0.617(3) 0.6959(19) 0.115(4) Uani 0.449(6) 1 d D U P D 2
H35A H 0.894635 0.605148 0.701104 0.138 Uiso 0.449(6) 1 calc R U P D 2
H35B H 0.966223 0.690134 0.655538 0.138 Uiso 0.449(6) 1 calc R U P D 2
H35C H 0.988504 0.537672 0.672318 0.138 Uiso 0.449(6) 1 calc R U P D 2
C41 C 1.1608(10) 0.7174(14) 0.6671(9) 0.044(2) Uani 0.369(7) 1 d D U P E 3
H41A H 1.220491 0.674162 0.708339 0.053 Uiso 0.369(7) 1 calc R U P E 3
H41B H 1.117506 0.652376 0.627750 0.053 Uiso 0.369(7) 1 calc R U P E 3
H41C H 1.186230 0.781331 0.631588 0.053 Uiso 0.369(7) 1 calc R U P E 3
C42 C 1.1020(18) 0.780(3) 0.7144(17) 0.127(5) Uani 0.369(7) 1 d D U P E 3
H42A H 1.152858 0.837277 0.755681 0.152 Uiso 0.369(7) 1 calc R U P E 3
H42B H 1.085204 0.710331 0.751902 0.152 Uiso 0.369(7) 1 calc R U P E 3
C43 C 1.0108(16) 0.855(3) 0.6893(18) 0.131(4) Uani 0.369(7) 1 d D U P E 3
H43A H 1.033617 0.942316 0.713177 0.157 Uiso 0.369(7) 1 calc R U P E 3
H43B H 0.996263 0.862641 0.624076 0.157 Uiso 0.369(7) 1 calc R U P E 3
C44 C 0.9127(17) 0.840(2) 0.7024(16) 0.102(6) Uani 0.369(7) 1 d D U P E 3
H44A H 0.919339 0.764821 0.742865 0.122 Uiso 0.369(7) 1 calc R U P E 3
H44B H 0.866990 0.810845 0.644394 0.122 Uiso 0.369(7) 1 calc R U P E 3
C45 C 0.852(2) 0.932(2) 0.7335(13) 0.081(6) Uani 0.369(7) 1 d D U P E 3
H45A H 0.785974 0.892038 0.735333 0.097 Uiso 0.369(7) 1 calc R U P E 3
H45B H 0.890692 0.960869 0.793239 0.097 Uiso 0.369(7) 1 calc R U P E 3
H45C H 0.837656 1.007498 0.693475 0.097 Uiso 0.369(7) 1 calc R U P E 3


_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
Co1 N1 1.863(4) . ?
Co1 N1 1.863(4) 2_655 ?
Co1 C14A 2.030(8) 2_655 ?
Co1 C14A 2.030(5) . ?
Co1 C15A 2.030(8) 2_655 ?
Co1 C15A 2.030(5) . ?
Co1 C13A 2.059(5) . ?
Co1 C13A 2.059(9) 2_655 ?
Co1 C11A 2.060(5) . ?
Co1 C11A 2.060(5) 2_655 ?
Co1 C12A 2.078(5) . ?
Co1 C12A 2.078(9) 2_655 ?
N1 C4B 1.247(15) . ?
N1 C1 1.392(6) . ?
N1 C4A 1.517(16) . ?
C1 C1 1.367(11) 2_655 ?
C1 C2 1.404(7) . ?
C2 C3 1.364(8) . ?
C3 C3 1.386(13) 2_655 ?
O1A C4A 1.294(15) . ?
O1A C5A 1.488(13) . ?
C4A N2A 1.286(14) . ?
C5A C6A 1.316(17) . ?
N2A C7A 1.506(13) . ?
C7A C9A 1.454(16) . ?
C7A C10A 1.527(18) . ?
C7A C8A 1.540(18) . ?
O1B C4B 1.295(14) . ?
O1B C5B 1.466(12) . ?
C4B N2B 1.284(14) . ?
C5B C6B 1.262(16) . ?
N2B C7B 1.505(12) . ?
C7B C9B 1.439(16) . ?
C7B C10B 1.522(17) . ?
C7B C8B 1.534(18) . ?
C11A C15A 1.4200 . ?
C11A C12A 1.4200 . ?
C12A C13A 1.4200 . ?
C13A C14A 1.4200 . ?
C14A C15A 1.4200 . ?
S1A O4A 1.401(10) . ?
S1A O2A 1.402(10) . ?
S1A O3A 1.451(11) . ?
S1A C16A 1.805(14) . ?
C16A F1A 1.275(15) . ?
C16A F2A 1.294(15) . ?
C16A F3A 1.318(17) . ?
S1B O2B 1.400(10) . ?
S1B O4B 1.421(10) . ?
S1B O3B 1.458(12) . ?
S1B C16B 1.808(15) . ?
C16B F1B 1.275(16) . ?
C16B F2B 1.294(18) . ?
C16B F3B 1.314(16) . ?
F3B C31 1.784(13) 3_766 ?
C21 C22 1.419(16) . ?
C22 C23 1.412(15) . ?
C23 C24 1.399(15) . ?
C24 C25 1.415(16) . ?
C31 C32 1.356(12) . ?
C32 C33 1.441(13) . ?
C33 C34 1.430(14) . ?
C34 C35 1.473(13) . ?
C41 C42 1.378(14) . ?
C42 C43 1.396(14) . ?
C43 C44 1.387(15) . ?
C44 C45 1.413(15) . ?

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
N1 Co1 N1 83.0(3) . 2_655 ?
N1 Co1 C14A 148.1(4) . 2_655 ?
N1 Co1 C14A 114.9(3) 2_655 2_655 ?
N1 Co1 C14A 114.9(3) . . ?
N1 Co1 C14A 148.1(4) 2_655 . ?
C14A Co1 C14A 63.9(4) 2_655 . ?
N1 Co1 C15A 159.6(3) . 2_655 ?
N1 Co1 C15A 109.7(2) 2_655 2_655 ?
C14A Co1 C15A 40.95(13) 2_655 2_655 ?
C14A Co1 C15A 46.5(5) . 2_655 ?
N1 Co1 C15A 109.7(3) . . ?
N1 Co1 C15A 159.6(5) 2_655 . ?
C14A Co1 C15A 46.5(7) 2_655 . ?
C14A Co1 C15A 40.95(9) . . ?
C15A Co1 C15A 63.4(3) 2_655 . ?
N1 Co1 C13A 146.0(3) . . ?
N1 Co1 C13A 110.2(3) 2_655 . ?
C14A Co1 C13A 55.1(4) 2_655 . ?
C14A Co1 C13A 40.64(10) . . ?
C15A Co1 C13A 14.9(5) 2_655 . ?
C15A Co1 C13A 68.36(12) . . ?
N1 Co1 C13A 110.2(3) . 2_655 ?
N1 Co1 C13A 146.0(5) 2_655 2_655 ?
C14A Co1 C13A 40.64(16) 2_655 2_655 ?
C14A Co1 C13A 55.1(7) . 2_655 ?
C15A Co1 C13A 68.36(14) 2_655 2_655 ?
C15A Co1 C13A 14.9(9) . 2_655 ?
C13A Co1 C13A 76.6(3) . 2_655 ?
N1 Co1 C11A 133.9(4) . . ?
N1 Co1 C11A 119.2(5) 2_655 . ?
C14A Co1 C11A 14.3(7) 2_655 . ?
C14A Co1 C11A 68.36(12) . . ?
C15A Co1 C11A 54.4(5) 2_655 . ?
C15A Co1 C11A 40.62(10) . . ?
C13A Co1 C11A 67.81(12) . . ?
C13A Co1 C11A 30.7(10) 2_655 . ?
N1 Co1 C11A 119.2(5) . 2_655 ?
N1 Co1 C11A 133.9(4) 2_655 2_655 ?
C14A Co1 C11A 68.4(3) 2_655 2_655 ?
C14A Co1 C11A 14.3(4) . 2_655 ?
C15A Co1 C11A 40.6(6) 2_655 2_655 ?
C15A Co1 C11A 54.4(4) . 2_655 ?
C13A Co1 C11A 30.7(4) . 2_655 ?
C13A Co1 C11A 67.8(4) 2_655 2_655 ?
C11A Co1 C11A 75.9(5) . 2_655 ?
N1 Co1 C12A 173.0(4) . . ?
N1 Co1 C12A 97.4(3) 2_655 . ?
C14A Co1 C12A 26.3(7) 2_655 . ?
C14A Co1 C12A 68.02(12) . . ?
C15A Co1 C12A 25.9(5) 2_655 . ?
C15A Co1 C12A 68.01(12) . . ?
C13A Co1 C12A 40.15(9) . . ?
C13A Co1 C12A 65.7(7) 2_655 . ?
C11A Co1 C12A 40.14(9) . . ?
C11A Co1 C12A 65.4(4) 2_655 . ?
N1 Co1 C12A 97.4(2) . 2_655 ?
N1 Co1 C12A 173.0(5) 2_655 2_655 ?
C14A Co1 C12A 68.02(18) 2_655 2_655 ?
C14A Co1 C12A 26.3(8) . 2_655 ?
C15A Co1 C12A 68.01(18) 2_655 2_655 ?
C15A Co1 C12A 25.9(9) . 2_655 ?
C13A Co1 C12A 65.7(6) . 2_655 ?
C13A Co1 C12A 40.15(16) 2_655 2_655 ?
C11A Co1 C12A 65.4(8) . 2_655 ?
C11A Co1 C12A 40.1(8) 2_655 2_655 ?
C12A Co1 C12A 83.0(3) . 2_655 ?
C4B N1 C1 118.3(19) . . ?
C1 N1 C4A 118.3(18) . . ?
C4B N1 Co1 126.5(19) . . ?
C1 N1 Co1 115.2(4) . . ?
C4A N1 Co1 126.5(18) . . ?
C1 C1 N1 113.3(3) 2_655 . ?
C1 C1 C2 120.7(3) 2_655 . ?
N1 C1 C2 126.0(5) . . ?
C3 C2 C1 118.0(6) . . ?
C2 C3 C3 121.2(3) . 2_655 ?
C4A O1A C5A 121.9(11) . . ?
N2A C4A O1A 117.8(14) . . ?
N2A C4A N1 115.6(12) . . ?
O1A C4A N1 126.5(13) . . ?
C6A C5A O1A 111.5(15) . . ?
C4A N2A C7A 129.7(13) . . ?
C9A C7A N2A 104.2(10) . . ?
C9A C7A C10A 112.8(14) . . ?
N2A C7A C10A 107.8(12) . . ?
C9A C7A C8A 113.1(16) . . ?
N2A C7A C8A 109.0(14) . . ?
C10A C7A C8A 109.7(13) . . ?
C4B O1B C5B 120.7(10) . . ?
N1 C4B N2B 124.4(12) . . ?
N1 C4B O1B 117.3(12) . . ?
N2B C4B O1B 118.2(13) . . ?
C6B C5B O1B 114.7(12) . . ?
C4B N2B C7B 127.5(12) . . ?
C9B C7B N2B 106.0(10) . . ?
C9B C7B C10B 108.5(13) . . ?
N2B C7B C10B 108.7(11) . . ?
C9B C7B C8B 114.2(15) . . ?
N2B C7B C8B 108.0(12) . . ?
C10B C7B C8B 111.1(13) . . ?
C15A C11A C12A 108.0 . . ?
C15A C11A Co1 68.56(19) . . ?
C12A C11A Co1 70.6(2) . . ?
C11A C12A C13A 108.0 . . ?
C11A C12A Co1 69.3(2) . . ?
C13A C12A Co1 69.2(2) . . ?
C14A C13A C12A 108.0 . . ?
C14A C13A Co1 68.57(19) . . ?
C12A C13A Co1 70.6(2) . . ?
C13A C14A C15A 108.0 . . ?
C13A C14A Co1 70.80(19) . . ?
C15A C14A Co1 69.5(2) . . ?
C11A C15A C14A 108.0 . . ?
C11A C15A Co1 70.8(2) . . ?
C14A C15A Co1 69.5(2) . . ?
O4A S1A O2A 112.0(10) . . ?
O4A S1A O3A 114.4(9) . . ?
O2A S1A O3A 118.0(11) . . ?
O4A S1A C16A 102.3(7) . . ?
O2A S1A C16A 105.7(10) . . ?
O3A S1A C16A 102.1(8) . . ?
F1A C16A F2A 102.0(15) . . ?
F1A C16A F3A 118.8(16) . . ?
F2A C16A F3A 105.4(14) . . ?
F1A C16A S1A 111.4(10) . . ?
F2A C16A S1A 114.9(10) . . ?
F3A C16A S1A 104.5(13) . . ?
O2B S1B O4B 114.7(11) . . ?
O2B S1B O3B 120.3(12) . . ?
O4B S1B O3B 112.6(9) . . ?
O2B S1B C16B 99.2(11) . . ?
O4B S1B C16B 103.6(8) . . ?
O3B S1B C16B 103.0(9) . . ?
F1B C16B F2B 96.5(16) . . ?
F1B C16B F3B 114.6(15) . . ?
F2B C16B F3B 112.1(15) . . ?
F1B C16B S1B 109.9(10) . . ?
F2B C16B S1B 116.3(13) . . ?
F3B C16B S1B 107.4(12) . . ?
C16B F3B C31 145.2(12) . 3_766 ?
C23 C22 C21 123(2) . . ?
C24 C23 C22 126(2) . . ?
C23 C24 C25 124(2) . . ?
C31 C32 C33 161(2) . . ?
C34 C33 C32 114.0(15) . . ?
C33 C34 C35 118.6(15) . . ?
C41 C42 C43 133(2) . . ?
C44 C43 C42 133(2) . . ?
C43 C44 C45 129(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Co1 N1 C4B 179.0(8) 2_655 . . . ?
C14A Co1 N1 C4B -53.6(9) 2_655 . . . ?
C14A Co1 N1 C4B 26.6(9) . . . . ?
C15A Co1 N1 C4B 48.9(10) 2_655 . . . ?
C15A Co1 N1 C4B -17.5(9) . . . . ?
C13A Co1 N1 C4B 62.8(10) . . . . ?
C13A Co1 N1 C4B -33.3(9) 2_655 . . . ?
C11A Co1 N1 C4B -56.7(10) . . . . ?
C11A Co1 N1 C4B 41.9(9) 2_655 . . . ?
C12A Co1 N1 C4B 6.0(9) 2_655 . . . ?
N1 Co1 N1 C1 -0.6(2) 2_655 . . . ?
C14A Co1 N1 C1 126.8(4) 2_655 . . . ?
C14A Co1 N1 C1 -153.0(5) . . . . ?
C15A Co1 N1 C1 -130.6(6) 2_655 . . . ?
C15A Co1 N1 C1 163.0(6) . . . . ?
C13A Co1 N1 C1 -116.8(6) . . . . ?
C13A Co1 N1 C1 147.2(6) 2_655 . . . ?
C11A Co1 N1 C1 123.8(6) . . . . ?
C11A Co1 N1 C1 -137.6(4) 2_655 . . . ?
C12A Co1 N1 C1 -173.5(6) 2_655 . . . ?
N1 Co1 N1 C4A 179.0(8) 2_655 . . . ?
C14A Co1 N1 C4A -53.7(9) 2_655 . . . ?
C14A Co1 N1 C4A 26.6(8) . . . . ?
C15A Co1 N1 C4A 48.9(10) 2_655 . . . ?
C15A Co1 N1 C4A -17.5(9) . . . . ?
C13A Co1 N1 C4A 62.7(9) . . . . ?
C13A Co1 N1 C4A -33.3(9) 2_655 . . . ?
C11A Co1 N1 C4A -56.7(9) . . . . ?
C11A Co1 N1 C4A 41.9(8) 2_655 . . . ?
C12A Co1 N1 C4A 6.0(9) 2_655 . . . ?
C4B N1 C1 C1 -178.0(8) . . . 2_655 ?
C4A N1 C1 C1 -178.0(7) . . . 2_655 ?
Co1 N1 C1 C1 1.6(7) . . . 2_655 ?
C4B N1 C1 C2 1.4(10) . . . . ?
C4A N1 C1 C2 1.5(9) . . . . ?
Co1 N1 C1 C2 -179.0(4) . . . . ?
C1 C1 C2 C3 0.2(9) 2_655 . . . ?
N1 C1 C2 C3 -179.2(5) . . . . ?
C1 C2 C3 C3 1.3(10) . . . 2_655 ?
C5A O1A C4A N2A 174(2) . . . . ?
C5A O1A C4A N1 -9(5) . . . . ?
C1 N1 C4A N2A -85(3) . . . . ?
Co1 N1 C4A N2A 95(3) . . . . ?
C1 N1 C4A O1A 98(4) . . . . ?
Co1 N1 C4A O1A -82(4) . . . . ?
C4A O1A C5A C6A -152(3) . . . . ?
O1A C4A N2A C7A -5(5) . . . . ?
N1 C4A N2A C7A 177.2(17) . . . . ?
C4A N2A C7A C9A -178(3) . . . . ?
C4A N2A C7A C10A 62(3) . . . . ?
C4A N2A C7A C8A -57(3) . . . . ?
C1 N1 C4B N2B -108(3) . . . . ?
Co1 N1 C4B N2B 73(4) . . . . ?
C1 N1 C4B O1B 70(3) . . . . ?
Co1 N1 C4B O1B -110(3) . . . . ?
C5B O1B C4B N1 14(4) . . . . ?
C5B O1B C4B N2B -168(2) . . . . ?
C4B O1B C5B C6B 164(3) . . . . ?
N1 C4B N2B C7B -178(2) . . . . ?
O1B C4B N2B C7B 4(5) . . . . ?
C4B N2B C7B C9B 174(3) . . . . ?
C4B N2B C7B C10B 58(3) . . . . ?
C4B N2B C7B C8B -63(3) . . . . ?
C15A C11A C12A C13A 0.0 . . . . ?
Co1 C11A C12A C13A -58.54(19) . . . . ?
C15A C11A C12A Co1 58.54(19) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
Co1 C12A C13A C14A -58.57(19) . . . . ?
C11A C12A C13A Co1 58.57(19) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
Co1 C13A C14A C15A -59.9(2) . . . . ?
C12A C13A C14A Co1 59.9(2) . . . . ?
C12A C11A C15A C14A 0.0 . . . . ?
Co1 C11A C15A C14A 59.8(2) . . . . ?
C12A C11A C15A Co1 -59.8(2) . . . . ?
C13A C14A C15A C11A 0.0 . . . . ?
Co1 C14A C15A C11A -60.64(19) . . . . ?
C13A C14A C15A Co1 60.64(19) . . . . ?
O4A S1A C16A F1A -55.9(16) . . . . ?
O2A S1A C16A F1A -173.3(16) . . . . ?
O3A S1A C16A F1A 62.7(15) . . . . ?
O4A S1A C16A F2A 59.5(13) . . . . ?
O2A S1A C16A F2A -57.9(14) . . . . ?
O3A S1A C16A F2A 178.1(11) . . . . ?
O4A S1A C16A F3A 174.5(13) . . . . ?
O2A S1A C16A F3A 57.1(15) . . . . ?
O3A S1A C16A F3A -66.9(14) . . . . ?
O2B S1B C16B F1B -178.2(16) . . . . ?
O4B S1B C16B F1B -59.8(15) . . . . ?
O3B S1B C16B F1B 57.6(15) . . . . ?
O2B S1B C16B F2B -69.9(18) . . . . ?
O4B S1B C16B F2B 48.4(16) . . . . ?
O3B S1B C16B F2B 165.8(14) . . . . ?
O2B S1B C16B F3B 56.6(15) . . . . ?
O4B S1B C16B F3B 174.9(11) . . . . ?
O3B S1B C16B F3B -67.7(13) . . . . ?
F1B C16B F3B C31 69(3) . . . 3_766 ?
F2B C16B F3B C31 -40(3) . . . 3_766 ?
S1B C16B F3B C31 -168.7(16) . . . 3_766 ?
C21 C22 C23 C24 169(6) . . . . ?
C22 C23 C24 C25 -175(6) . . . . ?
C31 C32 C33 C34 -63(6) . . . . ?
C32 C33 C34 C35 36(4) . . . . ?
C41 C42 C43 C44 120(4) . . . . ?
C42 C43 C44 C45 131(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2A F3A^a 0.95 2.57 3.038(14) 110.9 1_565 yes
C2 H2A F2B^b 0.95 2.54 3.200(17) 126.4 1_565 yes
N2A^a H2AA^a O4A^a 0.88 2.22 2.924(17) 137.3 4_565 yes
C8A^a H8AA^a O1A^a 0.98 2.45 3.02(3) 116.9 . yes
C9A^a H9AB^a O4A^a 0.98 2.47 3.229(19) 133.6 4_565 yes
C10A^a H10A^a O1A^a 0.98 2.41 2.99(2) 117.3 . yes
N2B^b H2B^b S1B^b 0.88 2.98 3.849(16) 171.5 4_565 yes
N2B^b H2B^b O4B^b 0.88 2.07 2.845(15) 146.2 4_565 yes
C8B^b H8BA^b O1B^b 0.98 2.36 2.97(3) 119.0 . yes
C10B^b H10D^b O1B^b 0.98 2.38 2.965(18) 117.5 . yes

_refine_diff_density_max         0.445
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.086



####################################################################### 
# 
# 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_MZ-7-95_CoL2_OTf_final
_database_code_depnum_ccdc_archive 'CCDC 2294064'
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2023-09-10 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H88 Co F6 N8 O11 S2'
_chemical_formula_weight         1226.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.13930(10)
_cell_length_b                   18.02370(10)
_cell_length_c                   27.0667(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.1800(10)
_cell_angle_gamma                90
_cell_volume                     6327.81(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46330
_cell_measurement_theta_min      2.9390
_cell_measurement_theta_max      78.4410

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             2604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.394
_shelx_estimated_absorpt_T_min   0.496
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            88730
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.542
_diffrn_reflns_theta_max         69.139
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11792
_reflns_number_gt                10822
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0858P)²+4.1694P] 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         11792
_refine_ls_number_parameters     941
_refine_ls_number_restraints     2232
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.068
_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
Co1 Co 0.38849(2) 0.26621(2) 0.31814(2) 0.02324(10) Uani 1 1 d . U . . .
O1 O 0.36239(12) 0.36787(8) 0.42188(5) 0.0324(3) Uani 1 1 d . U . . .
O2 O 0.35693(12) 0.23966(8) 0.19470(6) 0.0297(3) Uani 1 1 d . U . . .
O3 O 0.44533(12) 0.45157(8) 0.32029(6) 0.0327(3) Uani 1 1 d . U . . .
O4 O 0.43139(11) 0.11130(8) 0.39149(6) 0.0308(3) Uani 1 1 d . U . . .
N1 N 0.27631(13) 0.29980(9) 0.35603(6) 0.0257(3) Uani 1 1 d . U . . .
N2 N 0.27239(13) 0.24671(9) 0.26270(6) 0.0259(3) Uani 1 1 d . U . . .
N3 N 0.20579(16) 0.40625(10) 0.38759(7) 0.0347(4) Uani 1 1 d . U . . .
H3N H 0.157518 0.406542 0.361007 0.042 Uiso 1 1 calc R U . . .
N4 N 0.19934(15) 0.28958(10) 0.18305(7) 0.0318(4) Uani 1 1 d . U . . .
H4N H 0.155927 0.317552 0.196339 0.038 Uiso 1 1 calc R U . . .
N5 N 0.50546(13) 0.33383(9) 0.30928(6) 0.0261(3) Uani 1 1 d . U . . .
N6 N 0.49982(13) 0.19253(9) 0.33976(6) 0.0255(3) Uani 1 1 d . U . . .
N7 N 0.61166(14) 0.42866(10) 0.34819(7) 0.0313(4) Uani 1 1 d . U . . .
H7N H 0.660609 0.395444 0.356183 0.038 Uiso 1 1 calc R U . . .
N8 N 0.60255(14) 0.12435(11) 0.40259(7) 0.0345(4) Uani 1 1 d . U . . .
H8N H 0.656074 0.150424 0.396853 0.041 Uiso 1 1 calc R U . . .
C1 C 0.17915(16) 0.27367(11) 0.33045(8) 0.0270(4) Uani 1 1 d . U . . .
C2 C 0.09120(18) 0.26681(12) 0.35283(9) 0.0334(5) Uani 1 1 d . U . . .
H2 H 0.092036 0.284871 0.385868 0.040 Uiso 1 1 calc R U . . .
C3 C 0.00273(18) 0.23411(13) 0.32764(10) 0.0394(5) Uani 1 1 d . U . . .
H3A H -0.057329 0.230906 0.342959 0.047 Uiso 1 1 calc R U . . .
C4 C 0.00207(18) 0.20599(13) 0.27990(10) 0.0390(5) Uani 1 1 d . U . . .
H4A H -0.058532 0.183290 0.262557 0.047 Uiso 1 1 calc R U . . .
C5 C 0.08904(17) 0.21085(12) 0.25749(9) 0.0331(5) Uani 1 1 d . U . . .
H5 H 0.088482 0.190372 0.225110 0.040 Uiso 1 1 calc R U . . .
C6 C 0.17783(16) 0.24560(11) 0.28201(8) 0.0268(4) Uani 1 1 d . U . . .
C7 C 0.27966(17) 0.35608(11) 0.38762(8) 0.0283(4) Uani 1 1 d . U . . .
C8 C 0.43682(18) 0.30842(13) 0.43613(8) 0.0341(5) Uani 1 1 d . U . . .
H8A H 0.486838 0.305939 0.412429 0.041 Uiso 1 1 calc R U . . .
H8B H 0.401083 0.260032 0.435868 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4913(2) 0.32609(17) 0.48800(9) 0.0481(6) Uani 1 1 d . U . . .
H9A H 0.545802 0.289432 0.498019 0.072 Uiso 1 1 calc R U . . .
H9B H 0.441822 0.324623 0.511500 0.072 Uiso 1 1 calc R U . . .
H9C H 0.521869 0.375725 0.488265 0.072 Uiso 1 1 calc R U . . .
C10 C 0.1942(2) 0.46221(13) 0.42688(9) 0.0415(6) Uani 1 1 d . U . . .
C11 C 0.1962(2) 0.42428(16) 0.47732(9) 0.0447(6) Uani 1 1 d . U . . .
H11A H 0.179018 0.460431 0.501743 0.067 Uiso 1 1 calc R U . . .
H11B H 0.265266 0.404190 0.488803 0.067 Uiso 1 1 calc R U . . .
H11C H 0.145762 0.383833 0.473866 0.067 Uiso 1 1 calc R U . . .
C12 C 0.0882(3) 0.4966(2) 0.41063(11) 0.0775(12) Uani 1 1 d . U . . .
H12A H 0.075522 0.534327 0.434976 0.116 Uiso 1 1 calc R U . . .
H12B H 0.035297 0.457857 0.408812 0.116 Uiso 1 1 calc R U . . .
H12C H 0.085474 0.519565 0.377639 0.116 Uiso 1 1 calc R U . . .
C13 C 0.2798(4) 0.52044(16) 0.42996(15) 0.0762(10) Uani 1 1 d . U . . .
H13A H 0.266846 0.560017 0.452995 0.114 Uiso 1 1 calc R U . . .
H13B H 0.280868 0.541453 0.396654 0.114 Uiso 1 1 calc R U . . .
H13C H 0.346407 0.497114 0.442198 0.114 Uiso 1 1 calc R U . . .
C14 C 0.27362(16) 0.25753(11) 0.21458(8) 0.0269(4) Uani 1 1 d . U . . .
C15 C 0.40972(17) 0.16926(12) 0.20908(8) 0.0303(4) Uani 1 1 d . U . . .
H15A H 0.361877 0.126934 0.201175 0.036 Uiso 1 1 calc R U . . .
H15B H 0.436743 0.168677 0.245381 0.036 Uiso 1 1 calc R U . . .
C16 C 0.49667(18) 0.16472(13) 0.17908(9) 0.0375(5) Uani 1 1 d . U . . .
H16A H 0.533309 0.117592 0.186140 0.056 Uiso 1 1 calc R U . . .
H16B H 0.544515 0.205996 0.188252 0.056 Uiso 1 1 calc R U . . .
H16C H 0.468787 0.167618 0.143327 0.056 Uiso 1 1 calc R U . . .
C17 C 0.1812(2) 0.28344(14) 0.12738(9) 0.0411(6) Uani 1 1 d . U . . .
C18 C 0.0721(2) 0.31321(17) 0.11104(10) 0.0551(7) Uani 1 1 d . U . . .
H18A H 0.054440 0.310297 0.074522 0.083 Uiso 1 1 calc R U . . .
H18B H 0.068760 0.364995 0.121697 0.083 Uiso 1 1 calc R U . . .
H18C H 0.023184 0.283422 0.126427 0.083 Uiso 1 1 calc R U . . .
C19 C 0.1848(2) 0.20174(15) 0.11208(10) 0.0512(7) Uani 1 1 d . U . . .
H19A H 0.167785 0.197615 0.075590 0.077 Uiso 1 1 calc R U . . .
H19B H 0.134758 0.173373 0.127664 0.077 Uiso 1 1 calc R U . . .
H19C H 0.254169 0.181988 0.123192 0.077 Uiso 1 1 calc R U . . .
C20 C 0.2592(3) 0.32844(16) 0.10454(10) 0.0531(7) Uani 1 1 d . U . . .
H20A H 0.243366 0.325379 0.067966 0.080 Uiso 1 1 calc R U . . .
H20B H 0.328529 0.308715 0.115879 0.080 Uiso 1 1 calc R U . . .
H20C H 0.256305 0.380356 0.114981 0.080 Uiso 1 1 calc R U . . .
C21 C 0.58924(16) 0.28744(11) 0.30097(8) 0.0267(4) Uani 1 1 d . U . . .
C22 C 0.66518(17) 0.30973(12) 0.27381(9) 0.0326(5) Uani 1 1 d . U . . .
H22 H 0.668881 0.360122 0.263969 0.039 Uiso 1 1 calc R U . . .
C23 C 0.73542(18) 0.25882(13) 0.26106(10) 0.0361(5) Uani 1 1 d . U . . .
H23 H 0.788098 0.274493 0.243102 0.043 Uiso 1 1 calc R U . . .
C24 C 0.72890(16) 0.18462(13) 0.27455(9) 0.0343(5) Uani 1 1 d . U . . .
H24 H 0.776266 0.149588 0.265074 0.041 Uiso 1 1 calc R U . . .
C25 C 0.65405(16) 0.16169(12) 0.30159(8) 0.0295(4) Uani 1 1 d . U . . .
H25 H 0.649654 0.110932 0.310465 0.035 Uiso 1 1 calc R U . . .
C26 C 0.58493(15) 0.21295(11) 0.31587(7) 0.0256(4) Uani 1 1 d . U . . .
C27 C 0.52237(16) 0.40291(11) 0.32502(8) 0.0275(4) Uani 1 1 d . U . . .
C28 C 0.35791(18) 0.44262(13) 0.28015(9) 0.0372(5) Uani 1 1 d . U . . .
H28A H 0.302684 0.413369 0.291929 0.045 Uiso 1 1 calc R U . . .
H28B H 0.379490 0.416688 0.251276 0.045 Uiso 1 1 calc R U . . .
C29 C 0.3204(2) 0.51930(15) 0.26548(12) 0.0514(7) Uani 1 1 d . U . . .
H29A H 0.258191 0.516139 0.240249 0.077 Uiso 1 1 calc R U . . .
H29B H 0.374125 0.546303 0.251595 0.077 Uiso 1 1 calc R U . . .
H29C H 0.304505 0.545568 0.295014 0.077 Uiso 1 1 calc R U . . .
C30 C 0.63994(19) 0.50658(12) 0.36247(9) 0.0361(5) Uani 1 1 d . U . . .
C31 C 0.5832(2) 0.53219(16) 0.40427(11) 0.0520(7) Uani 1 1 d . U . . .
H31A H 0.605939 0.582334 0.414820 0.078 Uiso 1 1 calc R U . . .
H31B H 0.598318 0.498195 0.432759 0.078 Uiso 1 1 calc R U . . .
H31C H 0.508824 0.532517 0.392152 0.078 Uiso 1 1 calc R U . . .
C32 C 0.6189(2) 0.55673(15) 0.31652(11) 0.0520(7) Uani 1 1 d . U . . .
H32A H 0.645892 0.606519 0.325304 0.078 Uiso 1 1 calc R U . . .
H32B H 0.544481 0.559573 0.304929 0.078 Uiso 1 1 calc R U . . .
H32C H 0.652978 0.536283 0.289840 0.078 Uiso 1 1 calc R U . . .
C33 C 0.7557(2) 0.50527(16) 0.38132(10) 0.0464(6) Uani 1 1 d . U . . .
H33A H 0.779089 0.555264 0.391891 0.070 Uiso 1 1 calc R U . . .
H33B H 0.791955 0.488502 0.354399 0.070 Uiso 1 1 calc R U . . .
H33C H 0.770343 0.471203 0.409785 0.070 Uiso 1 1 calc R U . . .
C34 C 0.51231(16) 0.14333(11) 0.37639(8) 0.0273(4) Uani 1 1 d . U . . .
C35 C 0.33294(16) 0.10913(12) 0.35851(9) 0.0325(5) Uani 1 1 d . U . . .
H35A H 0.343357 0.110668 0.323098 0.039 Uiso 1 1 calc R U . . .
H35B H 0.290036 0.152134 0.364935 0.039 Uiso 1 1 calc R U . . .
C36 C 0.2812(2) 0.03771(15) 0.36928(12) 0.0490(6) Uani 1 1 d . U . . .
H36A H 0.211131 0.036469 0.350284 0.074 Uiso 1 1 calc R U . . .
H36B H 0.277969 0.034548 0.405142 0.074 Uiso 1 1 calc R U . . .
H36C H 0.320676 -0.004370 0.359405 0.074 Uiso 1 1 calc R U . . .
C37 C 0.6244(2) 0.06417(14) 0.44060(10) 0.0420(6) Uani 1 1 d . U . . .
C38 C 0.5767(2) 0.08323(15) 0.48666(9) 0.0493(6) Uani 1 1 d . U . . .
H38A H 0.597301 0.045994 0.512726 0.074 Uiso 1 1 calc R U . . .
H38B H 0.501452 0.083716 0.477825 0.074 Uiso 1 1 calc R U . . .
H38C H 0.600787 0.132264 0.499105 0.074 Uiso 1 1 calc R U . . .
C39 C 0.7409(2) 0.0622(2) 0.45499(14) 0.0685(9) Uani 1 1 d . U . . .
H39A H 0.760315 0.022080 0.479107 0.103 Uiso 1 1 calc R U . . .
H39B H 0.765083 0.109685 0.470122 0.103 Uiso 1 1 calc R U . . .
H39C H 0.772387 0.053492 0.425043 0.103 Uiso 1 1 calc R U . . .
C40 C 0.5847(2) -0.00998(14) 0.41795(11) 0.0506(7) Uani 1 1 d . U . . .
H40A H 0.603679 -0.049661 0.442440 0.076 Uiso 1 1 calc R U . . .
H40B H 0.615468 -0.019917 0.387931 0.076 Uiso 1 1 calc R U . . .
H40C H 0.509489 -0.007959 0.408930 0.076 Uiso 1 1 calc R U . . .
S1 S 0.03841(4) 0.45905(3) 0.24266(2) 0.03159(13) Uani 1 1 d D U . . .
F1 F -0.13434(12) 0.50525(9) 0.26847(7) 0.0572(4) Uani 1 1 d D U . . .
F2 F -0.10286(13) 0.39048(9) 0.28361(8) 0.0641(5) Uani 1 1 d D U . . .
F3 F -0.15471(14) 0.42756(13) 0.20841(7) 0.0743(6) Uani 1 1 d D U . . .
O5 O 0.09131(14) 0.46693(11) 0.29285(7) 0.0493(4) Uani 1 1 d D U . . .
O6 O 0.06183(17) 0.39255(11) 0.21780(8) 0.0621(6) Uani 1 1 d D U . . .
O7 O 0.03351(13) 0.52485(10) 0.21278(6) 0.0417(4) Uani 1 1 d D U . . .
C41 C -0.09468(18) 0.44443(13) 0.25137(10) 0.0401(5) Uani 1 1 d D U . . .
S2A S 0.7896(2) 0.28228(16) 0.42073(11) 0.0407(3) Uani 0.2577(16) 1 d D U P A 1
F4A F 0.9737(6) 0.2854(6) 0.4706(4) 0.055(2) Uani 0.2577(16) 1 d D U P A 1
F5A F 0.8599(9) 0.2674(6) 0.5148(3) 0.100(2) Uani 0.2577(16) 1 d D U P A 1
F6A F 0.8845(7) 0.3799(4) 0.4854(3) 0.0565(18) Uani 0.2577(16) 1 d D U P A 1
O8A O 0.8102(11) 0.2073(5) 0.4092(6) 0.043(3) Uani 0.2577(16) 1 d D U P A 1
O9A O 0.6910(5) 0.2913(7) 0.4385(4) 0.079(2) Uani 0.2577(16) 1 d D U P A 1
O10A O 0.8069(6) 0.3370(4) 0.3867(3) 0.065(2) Uani 0.2577(16) 1 d D U P A 1
C42A C 0.8793(6) 0.3052(5) 0.4759(3) 0.0647(10) Uani 0.2577(16) 1 d D U P A 1
S2B S 0.75490(18) 0.30206(13) 0.45631(10) 0.0407(3) Uani 0.3473(17) 1 d D U P B
2
F4B F 0.9468(6) 0.3036(6) 0.5018(3) 0.119(2) Uani 0.3473(17) 1 d D U P B 2
F5B F 0.9201(3) 0.3474(3) 0.4212(2) 0.0658(13) Uani 0.3473(17) 1 d D U P B 2
F6B F 0.9188(5) 0.2297(3) 0.4460(3) 0.0924(18) Uani 0.3473(17) 1 d D U P B 2
O8B O 0.7392(5) 0.3762(3) 0.4741(2) 0.0684(16) Uani 0.3473(17) 1 d D U P B 2
O9B O 0.7136(6) 0.2915(4) 0.40564(19) 0.0661(16) Uani 0.3473(17) 1 d D U P B 2
O10B O 0.7486(7) 0.2492(6) 0.4938(3) 0.063(2) Uani 0.3473(17) 1 d D U P B 2
C42B C 0.8934(5) 0.3040(5) 0.4554(3) 0.0647(10) Uani 0.3473(17) 1 d D U P B 2
S2C S 0.76895(15) 0.27565(15) 0.44352(9) 0.0407(3) Uani 0.393(2) 1 d D U P C 3
F4C F 0.8881(6) 0.3512(5) 0.5091(3) 0.114(2) Uani 0.393(2) 1 d D U P C 3
F5C F 0.9698(5) 0.3014(6) 0.4572(3) 0.094(2) Uani 0.393(2) 1 d D U P C 3
F6C F 0.9155(7) 0.2325(4) 0.5098(3) 0.118(2) Uani 0.393(2) 1 d D U P C 3
O8C O 0.7130(5) 0.3402(3) 0.4241(2) 0.0721(16) Uani 0.393(2) 1 d D U P C 3
O9C O 0.7866(7) 0.2199(4) 0.4087(3) 0.0446(17) Uani 0.393(2) 1 d D U P C 3
O10C O 0.7152(6) 0.2472(5) 0.4826(3) 0.068(2) Uani 0.393(2) 1 d D U P C 3
C42C C 0.8915(5) 0.2933(4) 0.4791(3) 0.0647(10) Uani 0.393(2) 1 d D U P C 3
C43A C 1.1074(5) 0.1206(4) 0.4538(2) 0.106(2) Uani 0.761(5) 1 d D U P D 1
H43A H 1.110897 0.118315 0.417919 0.159 Uiso 0.761(5) 1 calc R U P D 1
H43B H 1.041389 0.142338 0.458692 0.159 Uiso 0.761(5) 1 calc R U P D 1
H43C H 1.113283 0.070383 0.467861 0.159 Uiso 0.761(5) 1 calc R U P D 1
C44A C 1.1965(5) 0.1689(4) 0.4803(2) 0.0921(16) Uani 0.761(5) 1 d D U P D 1
H44A H 1.263089 0.146183 0.475987 0.111 Uiso 0.761(5) 1 calc R U P D 1
H44B H 1.192787 0.218684 0.464689 0.111 Uiso 0.761(5) 1 calc R U P D 1
C45A C 1.1922(4) 0.1769(3) 0.5357(2) 0.0763(13) Uani 0.761(5) 1 d D U P D 1
H45A H 1.197927 0.127140 0.551359 0.092 Uiso 0.761(5) 1 calc R U P D 1
H45B H 1.124550 0.197959 0.539876 0.092 Uiso 0.761(5) 1 calc R U P D 1
C46A C 1.2801(6) 0.2279(4) 0.5633(3) 0.0977(16) Uani 0.761(5) 1 d D U P D 1
H46A H 1.347444 0.208061 0.557514 0.117 Uiso 0.761(5) 1 calc R U P D 1
H46B H 1.272257 0.278151 0.548434 0.117 Uiso 0.761(5) 1 calc R U P D 1
C47A C 1.2807(7) 0.2339(4) 0.6174(3) 0.108(2) Uani 0.761(5) 1 d D U P D 1
H47A H 1.336504 0.267076 0.632096 0.163 Uiso 0.761(5) 1 calc R U P D 1
H47B H 1.291410 0.184667 0.632777 0.163 Uiso 0.761(5) 1 calc R U P D 1
H47C H 1.214503 0.253929 0.623609 0.163 Uiso 0.761(5) 1 calc R U P D 1
C43B C 1.244(2) 0.1495(12) 0.4654(8) 0.116(5) Uani 0.239(5) 1 d D U P D 2
H43D H 1.210487 0.155020 0.430445 0.175 Uiso 0.239(5) 1 calc R U P D 2
H43E H 1.216830 0.105013 0.479699 0.175 Uiso 0.239(5) 1 calc R U P D 2
H43F H 1.318253 0.144773 0.466758 0.175 Uiso 0.239(5) 1 calc R U P D 2
C44B C 1.2202(18) 0.2179(12) 0.4954(6) 0.099(3) Uani 0.239(5) 1 d D U P D 2
H44C H 1.250262 0.262526 0.481947 0.119 Uiso 0.239(5) 1 calc R U P D 2
H44D H 1.144610 0.225087 0.491633 0.119 Uiso 0.239(5) 1 calc R U P D 2
C45B C 1.264(2) 0.2092(15) 0.5499(6) 0.0977(16) Uani 0.239(5) 1 d D U P D 2
H45C H 1.339623 0.215287 0.554379 0.117 Uiso 0.239(5) 1 calc R U P D 2
H45D H 1.249165 0.158370 0.560782 0.117 Uiso 0.239(5) 1 calc R U P D 2
C46B C 1.2180(18) 0.2667(11) 0.5838(6) 0.103(3) Uani 0.239(5) 1 d D U P D 2
H46C H 1.238158 0.317282 0.574751 0.123 Uiso 0.239(5) 1 calc R U P D 2
H46D H 1.141864 0.263768 0.576741 0.123 Uiso 0.239(5) 1 calc R U P D 2
C47B C 1.252(2) 0.2553(14) 0.6374(7) 0.113(5) Uani 0.239(5) 1 d D U P D 2
H47D H 1.227404 0.296271 0.656121 0.170 Uiso 0.239(5) 1 calc R U P D 2
H47E H 1.327564 0.253597 0.644272 0.170 Uiso 0.239(5) 1 calc R U P D 2
H47F H 1.224073 0.208378 0.647633 0.170 Uiso 0.239(5) 1 calc R U P D 2
O11A O 0.5440(6) 0.4565(3) 0.20718(18) 0.0712(12) Uani 0.631(7) 1 d D U P E 1
C48A C 0.5805(10) 0.5100(5) 0.1769(3) 0.0830(19) Uani 0.631(7) 1 d D U P E 1
H48A H 0.649471 0.527496 0.192655 0.100 Uiso 0.631(7) 1 calc R U P E 1
H48B H 0.533183 0.553126 0.172567 0.100 Uiso 0.631(7) 1 calc R U P E 1
C49A C 0.5865(6) 0.4762(5) 0.1280(3) 0.0985(18) Uani 0.631(7) 1 d D U P E 1
H49A H 0.580541 0.514393 0.101433 0.118 Uiso 0.631(7) 1 calc R U P E 1
H49B H 0.652598 0.449410 0.128820 0.118 Uiso 0.631(7) 1 calc R U P E 1
C50A C 0.5003(7) 0.4251(5) 0.1193(3) 0.1004(19) Uani 0.631(7) 1 d D U P E 1
H50A H 0.513500 0.383643 0.097247 0.120 Uiso 0.631(7) 1 calc R U P E 1
H50B H 0.435641 0.450606 0.104866 0.120 Uiso 0.631(7) 1 calc R U P E 1
C51A C 0.4974(7) 0.3986(4) 0.1732(2) 0.0836(17) Uani 0.631(7) 1 d D U P E 1
H51A H 0.425367 0.389652 0.178061 0.100 Uiso 0.631(7) 1 calc R U P E 1
H51B H 0.536493 0.351666 0.179742 0.100 Uiso 0.631(7) 1 calc R U P E 1
O11B O 0.5280(13) 0.4510(8) 0.1936(4) 0.097(2) Uani 0.369(7) 1 d D U P E 2
C48B C 0.565(2) 0.5190(8) 0.1784(5) 0.093(2) Uani 0.369(7) 1 d D U P E 2
H48C H 0.641309 0.518182 0.181998 0.112 Uiso 0.369(7) 1 calc R U P E 2
H48D H 0.544449 0.560243 0.198882 0.112 Uiso 0.369(7) 1 calc R U P E 2
C49B C 0.5188(12) 0.5283(7) 0.1255(5) 0.103(2) Uani 0.369(7) 1 d D U P E 2
H49C H 0.447846 0.548135 0.122538 0.123 Uiso 0.369(7) 1 calc R U P E 2
H49D H 0.560612 0.562283 0.108131 0.123 Uiso 0.369(7) 1 calc R U P E 2
C50B C 0.5185(15) 0.4545(8) 0.1051(5) 0.113(3) Uani 0.369(7) 1 d D U P E 2
H50C H 0.570245 0.450010 0.082378 0.135 Uiso 0.369(7) 1 calc R U P E 2
H50D H 0.449704 0.442101 0.086204 0.135 Uiso 0.369(7) 1 calc R U P E 2
C51B C 0.5463(12) 0.4018(6) 0.1517(5) 0.098(2) Uani 0.369(7) 1 d D U P E 2
H51C H 0.500796 0.357750 0.149030 0.117 Uiso 0.369(7) 1 calc R U P E 2
H51D H 0.619059 0.385431 0.155735 0.117 Uiso 0.369(7) 1 calc R U P E 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
Co1 N2 1.9930(17) . ?
Co1 N6 1.9931(17) . ?
Co1 N5 2.0056(17) . ?
Co1 N1 2.0184(17) . ?
O1 C7 1.328(3) . ?
O1 C8 1.460(3) . ?
O2 C14 1.334(3) . ?
O2 C15 1.468(2) . ?
O3 C27 1.330(3) . ?
O3 C28 1.459(3) . ?
O4 C34 1.330(3) . ?
O4 C35 1.450(3) . ?
N1 C7 1.323(3) . ?
N1 C1 1.431(3) . ?
N2 C14 1.320(3) . ?
N2 C6 1.423(3) . ?
N3 C7 1.326(3) . ?
N3 C10 1.491(3) . ?
N3 H3N 0.8800 . ?
N4 C14 1.323(3) . ?
N4 C17 1.492(3) . ?
N4 H4N 0.8800 . ?
N5 C27 1.323(3) . ?
N5 C21 1.428(3) . ?
N6 C34 1.321(3) . ?
N6 C26 1.427(3) . ?
N7 C27 1.323(3) . ?
N7 C30 1.488(3) . ?
N7 H7N 0.8800 . ?
N8 C34 1.326(3) . ?
N8 C37 1.491(3) . ?
N8 H8N 0.8800 . ?
C1 C2 1.393(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C8 C9 1.505(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.523(3) . ?
C10 C12 1.524(4) . ?
C10 C13 1.531(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.506(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.514(4) . ?
C17 C18 1.529(4) . ?
C17 C19 1.532(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.390(3) . ?
C21 C26 1.406(3) . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C28 C29 1.499(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.523(4) . ?
C30 C33 1.525(4) . ?
C30 C32 1.526(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 C36 1.506(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.519(4) . ?
C37 C38 1.521(4) . ?
C37 C40 1.527(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
S1 O5 1.4307(18) . ?
S1 O7 1.4311(17) . ?
S1 O6 1.4319(19) . ?
S1 C41 1.821(2) . ?
F1 C41 1.328(3) . ?
F2 C41 1.322(3) . ?
F3 C41 1.332(3) . ?
S2A O10A 1.393(6) . ?
S2A O8A 1.423(7) . ?
S2A O9A 1.461(6) . ?
S2A C42A 1.796(6) . ?
F4A C42A 1.321(8) . ?
F5A C42A 1.312(9) . ?
F6A C42A 1.370(8) . ?
S2B O10B 1.403(6) . ?
S2B O9B 1.405(5) . ?
S2B O8B 1.447(5) . ?
S2B C42B 1.825(6) . ?
F4B C42B 1.336(7) . ?
F5B C42B 1.302(8) . ?
F6B C42B 1.412(8) . ?
S2C O9C 1.421(6) . ?
S2C O8C 1.431(5) . ?
S2C O10C 1.456(6) . ?
S2C C42C 1.768(6) . ?
F4C C42C 1.327(7) . ?
F5C C42C 1.275(8) . ?
F6C C42C 1.382(8) . ?
C43A C44A 1.542(10) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A C45A 1.514(8) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A C46A 1.569(9) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A C47A 1.468(10) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C43B C44B 1.535(14) . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B C45B 1.504(12) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B C46B 1.567(13) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B C47B 1.463(13) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
O11A C48A 1.399(6) . ?
O11A C51A 1.460(7) . ?
C48A C49A 1.471(9) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A C50A 1.449(10) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A C51A 1.540(10) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
O11B C48B 1.405(9) . ?
O11B C51B 1.490(10) . ?
C48B C49B 1.474(11) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B C50B 1.440(12) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B C51B 1.575(12) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?

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
N2 Co1 N6 122.78(7) . . ?
N2 Co1 N5 121.75(7) . . ?
N6 Co1 N5 84.23(7) . . ?
N2 Co1 N1 84.39(7) . . ?
N6 Co1 N1 127.73(7) . . ?
N5 Co1 N1 120.94(7) . . ?
C7 O1 C8 120.38(16) . . ?
C14 O2 C15 119.02(16) . . ?
C27 O3 C28 119.71(17) . . ?
C34 O4 C35 120.05(16) . . ?
C7 N1 C1 120.01(17) . . ?
C7 N1 Co1 127.36(14) . . ?
C1 N1 Co1 108.83(13) . . ?
C14 N2 C6 120.90(18) . . ?
C14 N2 Co1 126.06(15) . . ?
C6 N2 Co1 109.53(13) . . ?
C7 N3 C10 128.23(19) . . ?
C7 N3 H3N 115.9 . . ?
C10 N3 H3N 115.9 . . ?
C14 N4 C17 127.01(19) . . ?
C14 N4 H4N 116.5 . . ?
C17 N4 H4N 116.5 . . ?
C27 N5 C21 120.49(17) . . ?
C27 N5 Co1 128.74(14) . . ?
C21 N5 Co1 106.71(12) . . ?
C34 N6 C26 120.07(17) . . ?
C34 N6 Co1 131.70(14) . . ?
C26 N6 Co1 106.66(12) . . ?
C27 N7 C30 128.31(19) . . ?
C27 N7 H7N 115.8 . . ?
C30 N7 H7N 115.8 . . ?
C34 N8 C37 127.9(2) . . ?
C34 N8 H8N 116.1 . . ?
C37 N8 H8N 116.1 . . ?
C2 C1 C6 119.1(2) . . ?
C2 C1 N1 123.8(2) . . ?
C6 C1 N1 116.60(18) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 N2 123.00(19) . . ?
C1 C6 N2 117.19(18) . . ?
N1 C7 N3 124.98(19) . . ?
N1 C7 O1 120.87(19) . . ?
N3 C7 O1 114.11(18) . . ?
O1 C8 C9 106.87(19) . . ?
O1 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
O1 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 110.28(19) . . ?
N3 C10 C12 105.2(2) . . ?
C11 C10 C12 109.0(2) . . ?
N3 C10 C13 110.2(2) . . ?
C11 C10 C13 110.5(2) . . ?
C12 C10 C13 111.5(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 N4 125.3(2) . . ?
N2 C14 O2 120.17(19) . . ?
N4 C14 O2 114.44(19) . . ?
O2 C15 C16 105.72(17) . . ?
O2 C15 H15A 110.6 . . ?
C16 C15 H15A 110.6 . . ?
O2 C15 H15B 110.6 . . ?
C16 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C20 111.3(2) . . ?
N4 C17 C18 104.9(2) . . ?
C20 C17 C18 111.0(2) . . ?
N4 C17 C19 109.7(2) . . ?
C20 C17 C19 110.6(2) . . ?
C18 C17 C19 109.1(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.54(19) . . ?
C22 C21 N5 123.40(19) . . ?
C26 C21 N5 116.53(18) . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 119.74(19) . . ?
C25 C26 N6 123.21(18) . . ?
C21 C26 N6 116.54(18) . . ?
N7 C27 N5 124.98(19) . . ?
N7 C27 O3 114.72(18) . . ?
N5 C27 O3 120.22(18) . . ?
O3 C28 C29 106.4(2) . . ?
O3 C28 H28A 110.5 . . ?
C29 C28 H28A 110.5 . . ?
O3 C28 H28B 110.5 . . ?
C29 C28 H28B 110.5 . . ?
H28A C28 H28B 108.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N7 C30 C31 110.3(2) . . ?
N7 C30 C33 105.46(19) . . ?
C31 C30 C33 109.7(2) . . ?
N7 C30 C32 110.01(19) . . ?
C31 C30 C32 112.3(2) . . ?
C33 C30 C32 108.8(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 N8 124.63(19) . . ?
N6 C34 O4 120.83(18) . . ?
N8 C34 O4 114.46(18) . . ?
O4 C35 C36 106.87(18) . . ?
O4 C35 H35A 110.3 . . ?
C36 C35 H35A 110.3 . . ?
O4 C35 H35B 110.3 . . ?
C36 C35 H35B 110.3 . . ?
H35A C35 H35B 108.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N8 C37 C39 105.6(2) . . ?
N8 C37 C38 110.0(2) . . ?
C39 C37 C38 109.0(2) . . ?
N8 C37 C40 110.1(2) . . ?
C39 C37 C40 110.3(2) . . ?
C38 C37 C40 111.6(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 S1 O7 115.18(11) . . ?
O5 S1 O6 114.90(13) . . ?
O7 S1 O6 114.94(12) . . ?
O5 S1 C41 102.87(12) . . ?
O7 S1 C41 103.62(11) . . ?
O6 S1 C41 102.86(12) . . ?
F2 C41 F1 107.4(2) . . ?
F2 C41 F3 108.0(2) . . ?
F1 C41 F3 106.4(2) . . ?
F2 C41 S1 111.89(17) . . ?
F1 C41 S1 111.34(16) . . ?
F3 C41 S1 111.55(18) . . ?
O10A S2A O8A 118.1(7) . . ?
O10A S2A O9A 112.7(6) . . ?
O8A S2A O9A 112.8(8) . . ?
O10A S2A C42A 103.4(5) . . ?
O8A S2A C42A 106.2(6) . . ?
O9A S2A C42A 101.5(5) . . ?
F5A C42A F4A 104.7(8) . . ?
F5A C42A F6A 111.6(8) . . ?
F4A C42A F6A 105.5(8) . . ?
F5A C42A S2A 111.2(7) . . ?
F4A C42A S2A 110.6(7) . . ?
F6A C42A S2A 112.9(6) . . ?
O10B S2B O9B 123.7(5) . . ?
O10B S2B O8B 111.1(5) . . ?
O9B S2B O8B 113.3(4) . . ?
O10B S2B C42B 101.3(5) . . ?
O9B S2B C42B 102.7(4) . . ?
O8B S2B C42B 100.5(4) . . ?
F5B C42B F4B 120.6(7) . . ?
F5B C42B F6B 110.1(6) . . ?
F4B C42B F6B 93.5(7) . . ?
F5B C42B S2B 113.8(5) . . ?
F4B C42B S2B 111.2(6) . . ?
F6B C42B S2B 104.4(5) . . ?
O9C S2C O8C 117.4(5) . . ?
O9C S2C O10C 112.4(6) . . ?
O8C S2C O10C 105.9(5) . . ?
O9C S2C C42C 104.9(4) . . ?
O8C S2C C42C 115.0(4) . . ?
O10C S2C C42C 99.9(4) . . ?
F5C C42C F4C 107.6(7) . . ?
F5C C42C F6C 104.3(7) . . ?
F4C C42C F6C 106.4(8) . . ?
F5C C42C S2C 120.0(6) . . ?
F4C C42C S2C 111.0(6) . . ?
F6C C42C S2C 106.6(5) . . ?
C44A C43A H43A 109.5 . . ?
C44A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C44A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C45A C44A C43A 111.7(6) . . ?
C45A C44A H44A 109.3 . . ?
C43A C44A H44A 109.3 . . ?
C45A C44A H44B 109.3 . . ?
C43A C44A H44B 109.3 . . ?
H44A C44A H44B 107.9 . . ?
C44A C45A C46A 112.7(6) . . ?
C44A C45A H45A 109.0 . . ?
C46A C45A H45A 109.0 . . ?
C44A C45A H45B 109.0 . . ?
C46A C45A H45B 109.0 . . ?
H45A C45A H45B 107.8 . . ?
C47A C46A C45A 113.9(7) . . ?
C47A C46A H46A 108.8 . . ?
C45A C46A H46A 108.8 . . ?
C47A C46A H46B 108.8 . . ?
C45A C46A H46B 108.8 . . ?
H46A C46A H46B 107.7 . . ?
C46A C47A H47A 109.5 . . ?
C46A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C46A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C44B C43B H43D 109.5 . . ?
C44B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C44B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C45B C44B C43B 111.0(13) . . ?
C45B C44B H44C 109.4 . . ?
C43B C44B H44C 109.4 . . ?
C45B C44B H44D 109.4 . . ?
C43B C44B H44D 109.4 . . ?
H44C C44B H44D 108.0 . . ?
C44B C45B C46B 112.5(13) . . ?
C44B C45B H45C 109.1 . . ?
C46B C45B H45C 109.1 . . ?
C44B C45B H45D 109.1 . . ?
C46B C45B H45D 109.1 . . ?
H45C C45B H45D 107.8 . . ?
C47B C46B C45B 113.7(13) . . ?
C47B C46B H46C 108.8 . . ?
C45B C46B H46C 108.8 . . ?
C47B C46B H46D 108.8 . . ?
C45B C46B H46D 108.8 . . ?
H46C C46B H46D 107.7 . . ?
C46B C47B H47D 109.5 . . ?
C46B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C46B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C48A O11A C51A 105.8(5) . . ?
O11A C48A C49A 108.3(6) . . ?
O11A C48A H48A 110.0 . . ?
C49A C48A H48A 110.0 . . ?
O11A C48A H48B 110.0 . . ?
C49A C48A H48B 110.0 . . ?
H48A C48A H48B 108.4 . . ?
C50A C49A C48A 104.8(7) . . ?
C50A C49A H49A 110.8 . . ?
C48A C49A H49A 110.8 . . ?
C50A C49A H49B 110.8 . . ?
C48A C49A H49B 110.8 . . ?
H49A C49A H49B 108.9 . . ?
C49A C50A C51A 100.4(6) . . ?
C49A C50A H50A 111.7 . . ?
C51A C50A H50A 111.7 . . ?
C49A C50A H50B 111.7 . . ?
C51A C50A H50B 111.7 . . ?
H50A C50A H50B 109.5 . . ?
O11A C51A C50A 107.6(5) . . ?
O11A C51A H51A 110.2 . . ?
C50A C51A H51A 110.2 . . ?
O11A C51A H51B 110.2 . . ?
C50A C51A H51B 110.2 . . ?
H51A C51A H51B 108.5 . . ?
C48B O11B C51B 101.0(9) . . ?
O11B C48B C49B 105.9(9) . . ?
O11B C48B H48C 110.5 . . ?
C49B C48B H48C 110.5 . . ?
O11B C48B H48D 110.5 . . ?
C49B C48B H48D 110.5 . . ?
H48C C48B H48D 108.7 . . ?
C50B C49B C48B 104.1(10) . . ?
C50B C49B H49C 110.9 . . ?
C48B C49B H49C 110.9 . . ?
C50B C49B H49D 110.9 . . ?
C48B C49B H49D 110.9 . . ?
H49C C49B H49D 108.9 . . ?
C49B C50B C51B 105.2(8) . . ?
C49B C50B H50C 110.7 . . ?
C51B C50B H50C 110.7 . . ?
C49B C50B H50D 110.7 . . ?
C51B C50B H50D 110.7 . . ?
H50C C50B H50D 108.8 . . ?
O11B C51B C50B 101.9(8) . . ?
O11B C51B H51C 111.4 . . ?
C50B C51B H51C 111.4 . . ?
O11B C51B H51D 111.4 . . ?
C50B C51B H51D 111.4 . . ?
H51C C51B H51D 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C2 -40.5(3) . . . . ?
Co1 N1 C1 C2 159.88(17) . . . . ?
C7 N1 C1 C6 147.20(19) . . . . ?
Co1 N1 C1 C6 -12.4(2) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
N1 C1 C2 C3 -173.3(2) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C4 C5 C6 C1 2.0(3) . . . . ?
C4 C5 C6 N2 174.4(2) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
N1 C1 C6 C5 172.05(18) . . . . ?
C2 C1 C6 N2 -173.52(18) . . . . ?
N1 C1 C6 N2 -0.9(3) . . . . ?
C14 N2 C6 C5 41.2(3) . . . . ?
Co1 N2 C6 C5 -158.74(17) . . . . ?
C14 N2 C6 C1 -146.21(19) . . . . ?
Co1 N2 C6 C1 13.9(2) . . . . ?
C1 N1 C7 N3 -21.8(3) . . . . ?
Co1 N1 C7 N3 133.7(2) . . . . ?
C1 N1 C7 O1 160.57(18) . . . . ?
Co1 N1 C7 O1 -43.9(3) . . . . ?
C10 N3 C7 N1 167.5(2) . . . . ?
C10 N3 C7 O1 -14.8(3) . . . . ?
C8 O1 C7 N1 -19.2(3) . . . . ?
C8 O1 C7 N3 162.94(19) . . . . ?
C7 O1 C8 C9 -155.8(2) . . . . ?
C7 N3 C10 C11 -54.4(3) . . . . ?
C7 N3 C10 C12 -171.8(3) . . . . ?
C7 N3 C10 C13 67.9(3) . . . . ?
C6 N2 C14 N4 21.6(3) . . . . ?
Co1 N2 C14 N4 -134.97(19) . . . . ?
C6 N2 C14 O2 -162.51(18) . . . . ?
Co1 N2 C14 O2 40.9(3) . . . . ?
C17 N4 C14 N2 -160.2(2) . . . . ?
C17 N4 C14 O2 23.7(3) . . . . ?
C15 O2 C14 N2 43.0(3) . . . . ?
C15 O2 C14 N4 -140.76(18) . . . . ?
C14 O2 C15 C16 177.98(18) . . . . ?
C14 N4 C17 C20 -74.5(3) . . . . ?
C14 N4 C17 C18 165.4(2) . . . . ?
C14 N4 C17 C19 48.3(3) . . . . ?
C27 N5 C21 C22 -48.3(3) . . . . ?
Co1 N5 C21 C22 152.48(18) . . . . ?
C27 N5 C21 C26 140.2(2) . . . . ?
Co1 N5 C21 C26 -19.1(2) . . . . ?
C26 C21 C22 C23 0.7(3) . . . . ?
N5 C21 C22 C23 -170.6(2) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C22 C23 C24 C25 -1.4(4) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
C24 C25 C26 C21 2.5(3) . . . . ?
C24 C25 C26 N6 174.04(19) . . . . ?
C22 C21 C26 C25 -2.6(3) . . . . ?
N5 C21 C26 C25 169.33(18) . . . . ?
C22 C21 C26 N6 -174.69(19) . . . . ?
N5 C21 C26 N6 -2.8(3) . . . . ?
C34 N6 C26 C25 44.1(3) . . . . ?
Co1 N6 C26 C25 -148.57(17) . . . . ?
C34 N6 C26 C21 -144.07(19) . . . . ?
Co1 N6 C26 C21 23.2(2) . . . . ?
C30 N7 C27 N5 173.3(2) . . . . ?
C30 N7 C27 O3 -10.0(3) . . . . ?
C21 N5 C27 N7 -21.2(3) . . . . ?
Co1 N5 C27 N7 133.05(19) . . . . ?
C21 N5 C27 O3 162.26(18) . . . . ?
Co1 N5 C27 O3 -43.5(3) . . . . ?
C28 O3 C27 N7 155.51(19) . . . . ?
C28 O3 C27 N5 -27.6(3) . . . . ?
C27 O3 C28 C29 -148.0(2) . . . . ?
C27 N7 C30 C31 69.4(3) . . . . ?
C27 N7 C30 C33 -172.3(2) . . . . ?
C27 N7 C30 C32 -55.1(3) . . . . ?
C26 N6 C34 N8 18.7(3) . . . . ?
Co1 N6 C34 N8 -144.94(18) . . . . ?
C26 N6 C34 O4 -164.85(18) . . . . ?
Co1 N6 C34 O4 31.5(3) . . . . ?
C37 N8 C34 N6 -173.1(2) . . . . ?
C37 N8 C34 O4 10.3(3) . . . . ?
C35 O4 C34 N6 21.4(3) . . . . ?
C35 O4 C34 N8 -161.85(19) . . . . ?
C34 O4 C35 C36 146.8(2) . . . . ?
C34 N8 C37 C39 174.7(3) . . . . ?
C34 N8 C37 C38 -67.8(3) . . . . ?
C34 N8 C37 C40 55.6(3) . . . . ?
O5 S1 C41 F2 -51.9(2) . . . . ?
O7 S1 C41 F2 -172.19(18) . . . . ?
O6 S1 C41 F2 67.8(2) . . . . ?
O5 S1 C41 F1 68.3(2) . . . . ?
O7 S1 C41 F1 -52.0(2) . . . . ?
O6 S1 C41 F1 -172.01(18) . . . . ?
O5 S1 C41 F3 -173.02(18) . . . . ?
O7 S1 C41 F3 66.7(2) . . . . ?
O6 S1 C41 F3 -53.3(2) . . . . ?
O10A S2A C42A F5A 168.0(8) . . . . ?
O8A S2A C42A F5A -67.1(10) . . . . ?
O9A S2A C42A F5A 51.1(9) . . . . ?
O10A S2A C42A F4A -76.2(9) . . . . ?
O8A S2A C42A F4A 48.7(11) . . . . ?
O9A S2A C42A F4A 166.9(9) . . . . ?
O10A S2A C42A F6A 41.7(9) . . . . ?
O8A S2A C42A F6A 166.6(9) . . . . ?
O9A S2A C42A F6A -75.3(9) . . . . ?
O10B S2B C42B F5B 176.9(7) . . . . ?
O9B S2B C42B F5B 48.2(7) . . . . ?
O8B S2B C42B F5B -68.9(6) . . . . ?
O10B S2B C42B F4B -42.9(8) . . . . ?
O9B S2B C42B F4B -171.6(7) . . . . ?
O8B S2B C42B F4B 71.3(7) . . . . ?
O10B S2B C42B F6B 56.8(7) . . . . ?
O9B S2B C42B F6B -71.9(6) . . . . ?
O8B S2B C42B F6B 171.0(5) . . . . ?
O9C S2C C42C F5C 45.7(9) . . . . ?
O8C S2C C42C F5C -84.8(9) . . . . ?
O10C S2C C42C F5C 162.3(8) . . . . ?
O9C S2C C42C F4C 172.3(8) . . . . ?
O8C S2C C42C F4C 41.8(9) . . . . ?
O10C S2C C42C F4C -71.1(8) . . . . ?
O9C S2C C42C F6C -72.3(8) . . . . ?
O8C S2C C42C F6C 157.2(6) . . . . ?
O10C S2C C42C F6C 44.3(8) . . . . ?
C43A C44A C45A C46A -178.2(5) . . . . ?
C44A C45A C46A C47A -177.4(6) . . . . ?
C43B C44B C45B C46B -165(2) . . . . ?
C44B C45B C46B C47B 175(2) . . . . ?
C51A O11A C48A C49A -17.4(11) . . . . ?
O11A C48A C49A C50A 34.6(12) . . . . ?
C48A C49A C50A C51A -34.7(10) . . . . ?
C48A O11A C51A C50A -5.1(11) . . . . ?
C49A C50A C51A O11A 25.1(10) . . . . ?
C51B O11B C48B C49B 47.9(19) . . . . ?
O11B C48B C49B C50B -37(2) . . . . ?
C48B C49B C50B C51B 11.0(19) . . . . ?
C48B O11B C51B C50B -38.4(16) . . . . ?
C49B C50B C51B O11B 16.4(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3N O5 0.88 2.20 2.967(2) 145.7 . yes
N4 H4N O6 0.88 1.98 2.852(3) 170.6 . yes
N7 H7N S2A^a 0.88 3.02 3.849(3) 157.1 . yes
N7 H7N O10A^a 0.88 2.23 3.089(8) 164.7 . yes
N7 H7N O9B^b 0.88 2.34 3.107(7) 145.4 . yes
N7 H7N O8C^c 0.88 2.11 2.767(5) 131.3 . yes
N8 H8N S2A^a 0.88 2.96 3.741(3) 148.4 . yes
N8 H8N O8A^a 0.88 2.25 3.092(15) 160.8 . yes
N8 H8N O9B^b 0.88 2.65 3.343(8) 136.1 . yes
N8 H8N S2C^c 0.88 2.88 3.560(3) 135.3 . yes
N8 H8N O9C^c 0.88 2.11 2.952(9) 160.8 . yes
C9 H9A O10C^c 0.98 2.45 3.292(10) 143.7 . yes
C11 H11B O1 0.98 2.47 3.016(3) 115.2 . yes
C12 H12A F6A^a 0.98 2.64 3.561(7) 157.5 3_666 yes
C12 H12A F4C^c 0.98 2.56 3.483(6) 157.3 3_666 yes
C12 H12B F5B^b 0.98 2.55 3.519(7) 167.9 1_455 yes
C12 H12C O5 0.98 2.50 3.239(4) 132.5 . yes
C13 H13A O8B^b 0.98 2.30 3.238(6) 160.8 3_666 yes
C13 H13C O1 0.98 2.41 2.977(4) 116.3 . yes
C15 H15B N6 0.99 2.59 3.571(3) 169.6 . yes
C16 H16A F1 0.98 2.62 3.568(3) 163.5 2_545 yes
C19 H19C O2 0.98 2.41 2.995(3) 117.6 . yes
C20 H20A O10B^b 0.98 2.43 3.291(6) 146.9 4_565 yes
C20 H20A O10C^c 0.98 2.63 3.531(8) 153.3 4_565 yes
C20 H20B O2 0.98 2.45 3.027(3) 117.6 . yes
C31 H31C O3 0.98 2.47 3.041(3) 117.0 . yes
C32 H32B O3 0.98 2.41 2.980(3) 116.2 . yes
C33 H33C O10A^a 0.98 2.56 3.104(8) 114.9 . yes
C33 H33C O8B^b 0.98 2.52 3.455(7) 159.2 . yes
C33 H33C O8C^c 0.98 2.53 3.272(7) 132.8 . yes
C35 H35A O7 0.99 2.54 3.192(3) 123.2 2_545 yes
C35 H35B N1 0.99 2.68 3.515(3) 142.7 . yes
C38 H38B O4 0.98 2.42 2.995(3) 116.8 . yes
C38 H38C O10C^c 0.98 2.64 3.481(8) 144.2 . yes
C39 H39B O8A^a 0.98 2.55 3.094(14) 115.3 . yes
C39 H39B O10B^b 0.98 2.61 3.526(12) 155.4 . yes
C39 H39B O9C^c 0.98 2.63 3.202(10) 117.1 . yes
C39 H39B O10C^c 0.98 2.60 3.445(11) 144.6 . yes
C40 H40C O4 0.98 2.40 2.981(3) 117.7 . yes

_refine_diff_density_max         0.874
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_mz_4_55_0m
_database_code_depnum_ccdc_archive 'CCDC 2294065'
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2023-09-10 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H118 Co3 N8 O5'
_chemical_formula_weight         1400.57

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.9962(13)
_cell_length_b                   24.752(2)
_cell_length_c                   21.489(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.974(3)
_cell_angle_gamma                90
_cell_volume                     7434.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2127
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.59

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             3004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.715
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65920
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.645
_diffrn_reflns_theta_max         29.229
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20123
_reflns_number_gt                14871
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_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)+(0.0580P)²+3.2000P] 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         20123
_refine_ls_number_parameters     857
_refine_ls_number_restraints     1400
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1348
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_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
Co1 Co 0.25169(2) 0.36540(2) 0.74900(2) 0.01972(7) Uani 1 1 d . U . . .
Co2 Co 0.26275(2) 0.61762(2) 0.53846(2) 0.01689(7) Uani 1 1 d . U . . .
Co3 Co 0.27730(2) 0.12864(2) 0.52965(2) 0.01828(7) Uani 1 1 d . U . . .
O1 O 0.43119(11) 0.26858(6) 0.86482(7) 0.0266(3) Uani 1 1 d . U . . .
O2 O 0.04520(13) 0.45219(7) 0.84170(8) 0.0384(4) Uani 1 1 d . U . . .
O3 O 0.06832(11) 0.27584(6) 0.62914(7) 0.0250(3) Uani 1 1 d . U . . .
O4 O 0.46710(12) 0.44804(6) 0.66100(8) 0.0296(4) Uani 1 1 d . U . . .
N1 N 0.32592(13) 0.33392(7) 0.82216(9) 0.0214(4) Uani 1 1 d . U . . .
N2 N 0.17077(13) 0.39604(7) 0.81380(8) 0.0212(4) Uani 1 1 d . U . . .
N3 N 0.17323(12) 0.34004(7) 0.67442(8) 0.0202(4) Uani 1 1 d . U . . .
N4 N 0.34100(12) 0.39086(7) 0.68567(8) 0.0209(4) Uani 1 1 d . U . . .
C1 C 0.29440(15) 0.35370(8) 0.87881(10) 0.0205(4) Uani 1 1 d . U . . .
C2 C 0.33987(17) 0.34531(9) 0.93745(11) 0.0258(5) Uani 1 1 d . U . . .
H2 H 0.398364 0.325791 0.940540 0.031 Uiso 1 1 calc R U . . .
C3 C 0.30144(18) 0.36487(9) 0.99125(11) 0.0291(5) Uani 1 1 d . U . . .
H3 H 0.332796 0.358171 1.030764 0.035 Uiso 1 1 calc R U . . .
C4 C 0.21779(18) 0.39398(9) 0.98705(11) 0.0295(5) Uani 1 1 d . U . . .
H4 H 0.190114 0.406363 1.023893 0.035 Uiso 1 1 calc R U . . .
C5 C 0.17350(17) 0.40539(9) 0.92927(11) 0.0248(5) Uani 1 1 d . U . . .
H5 H 0.116920 0.426660 0.927234 0.030 Uiso 1 1 calc R U . . .
C6 C 0.20986(16) 0.38646(8) 0.87401(10) 0.0210(4) Uani 1 1 d . U . . .
C7 C 0.39454(15) 0.29420(8) 0.82030(10) 0.0219(4) Uani 1 1 d . U . . .
N8 N 0.41950(13) 0.28306(7) 0.76041(9) 0.0238(4) Uani 1 1 d . U . . .
H8 H 0.378698 0.291537 0.729414 0.029 Uiso 1 1 calc R U . . .
C9 C 0.51119(15) 0.25763(9) 0.74544(11) 0.0249(5) Uani 1 1 d . U . . .
C10 C 0.59533(17) 0.28734(11) 0.77755(13) 0.0364(6) Uani 1 1 d . U . . .
H10A H 0.655382 0.271832 0.764244 0.055 Uiso 1 1 calc R U . . .
H10B H 0.592420 0.283623 0.822816 0.055 Uiso 1 1 calc R U . . .
H10C H 0.592343 0.325685 0.766255 0.055 Uiso 1 1 calc R U . . .
C11 C 0.51342(18) 0.19807(10) 0.76320(13) 0.0348(6) Uani 1 1 d . U . . .
H11A H 0.573038 0.181795 0.750223 0.052 Uiso 1 1 calc R U . . .
H11B H 0.458779 0.179534 0.742356 0.052 Uiso 1 1 calc R U . . .
H11C H 0.509879 0.194547 0.808442 0.052 Uiso 1 1 calc R U . . .
C12 C 0.51630(19) 0.26289(12) 0.67521(12) 0.0382(6) Uani 1 1 d . U . . .
H12A H 0.576391 0.247179 0.662253 0.057 Uiso 1 1 calc R U . . .
H12B H 0.513602 0.301162 0.663559 0.057 Uiso 1 1 calc R U . . .
H12C H 0.462213 0.243732 0.654544 0.057 Uiso 1 1 calc R U . . .
C13 C 0.09082(16) 0.42787(9) 0.80261(11) 0.0243(5) Uani 1 1 d . U . . .
N14 N 0.06394(14) 0.43172(8) 0.74091(9) 0.0310(5) Uani 1 1 d . U . . .
H14 H 0.102520 0.417394 0.714370 0.037 Uiso 1 1 calc R U . . .
C15 C -0.02332(16) 0.45751(9) 0.71475(11) 0.0267(5) Uani 1 1 d . U . . .
C16 C -0.0165(2) 0.51848(11) 0.72231(16) 0.0521(8) Uani 1 1 d . U . . .
H16A H -0.071933 0.535551 0.700636 0.078 Uiso 1 1 calc R U . . .
H16B H 0.042333 0.531466 0.704493 0.078 Uiso 1 1 calc R U . . .
H16C H -0.015443 0.527718 0.766689 0.078 Uiso 1 1 calc R U . . .
C17 C -0.11223(19) 0.43630(13) 0.74397(14) 0.0466(7) Uani 1 1 d . U . . .
H17A H -0.169209 0.451738 0.722289 0.070 Uiso 1 1 calc R U . . .
H17B H -0.110766 0.446626 0.788031 0.070 Uiso 1 1 calc R U . . .
H17C H -0.114176 0.396838 0.740457 0.070 Uiso 1 1 calc R U . . .
C18 C -0.0288(2) 0.44287(13) 0.64564(12) 0.0461(7) Uani 1 1 d . U . . .
H18A H -0.084746 0.460401 0.625040 0.069 Uiso 1 1 calc R U . . .
H18B H -0.034653 0.403604 0.641033 0.069 Uiso 1 1 calc R U . . .
H18C H 0.029321 0.455225 0.626485 0.069 Uiso 1 1 calc R U . . .
C19 C 0.21244(15) 0.35653(8) 0.61859(10) 0.0199(4) Uani 1 1 d . U . . .
C20 C 0.16793(16) 0.35110(9) 0.55907(10) 0.0228(4) Uani 1 1 d . U . . .
H20 H 0.105321 0.336282 0.554810 0.027 Uiso 1 1 calc R U . . .
C21 C 0.21324(17) 0.36689(9) 0.50628(11) 0.0256(5) Uani 1 1 d . U . . .
H21 H 0.181896 0.362711 0.466292 0.031 Uiso 1 1 calc R U . . .
C22 C 0.30412(16) 0.38872(8) 0.51185(11) 0.0247(5) Uani 1 1 d . U . . .
H22 H 0.336505 0.397907 0.475544 0.030 Uiso 1 1 calc R U . . .
C23 C 0.34821(16) 0.39725(8) 0.57034(10) 0.0220(4) Uani 1 1 d . U . . .
H23 H 0.409979 0.413245 0.573512 0.026 Uiso 1 1 calc R U . . .
C24 C 0.30376(15) 0.38284(8) 0.62477(10) 0.0200(4) Uani 1 1 d . U . . .
C25 C 0.10036(15) 0.30278(8) 0.67425(10) 0.0207(4) Uani 1 1 d . U . . .
N26 N 0.06459(14) 0.29611(8) 0.73161(9) 0.0291(4) Uani 1 1 d . U . . .
H26 H 0.089802 0.316166 0.762030 0.035 Uiso 1 1 calc R U . . .
C27 C -0.01181(16) 0.25876(9) 0.74753(11) 0.0268(5) Uani 1 1 d . U . . .
C28 C -0.10212(18) 0.26754(13) 0.70678(14) 0.0455(7) Uani 1 1 d . U . . .
H28A H -0.152885 0.243869 0.720761 0.068 Uiso 1 1 calc R U . . .
H28B H -0.089540 0.259118 0.663405 0.068 Uiso 1 1 calc R U . . .
H28C H -0.122347 0.305310 0.709833 0.068 Uiso 1 1 calc R U . . .
C29 C -0.0331(2) 0.27137(13) 0.81461(12) 0.0438(7) Uani 1 1 d . U . . .
H29A H -0.083466 0.247153 0.828050 0.066 Uiso 1 1 calc R U . . .
H29B H -0.054562 0.308925 0.817624 0.066 Uiso 1 1 calc R U . . .
H29C H 0.024941 0.266166 0.841433 0.066 Uiso 1 1 calc R U . . .
C30 C 0.0217(2) 0.20065(11) 0.74201(15) 0.0489(8) Uani 1 1 d . U . . .
H30A H -0.027981 0.176227 0.755953 0.073 Uiso 1 1 calc R U . . .
H30B H 0.080562 0.195460 0.768036 0.073 Uiso 1 1 calc R U . . .
H30C H 0.034121 0.192790 0.698467 0.073 Uiso 1 1 calc R U . . .
C31 C 0.42212(15) 0.42126(8) 0.69849(11) 0.0221(4) Uani 1 1 d . U . . .
N32 N 0.45175(13) 0.42002(7) 0.76034(9) 0.0262(4) Uani 1 1 d . U . . .
H32 H 0.428188 0.394267 0.783257 0.031 Uiso 1 1 calc R U . . .
C33 C 0.51912(16) 0.45771(9) 0.79165(11) 0.0263(5) Uani 1 1 d . U . . .
C34 C 0.61834(16) 0.45377(10) 0.76571(12) 0.0330(6) Uani 1 1 d . U . . .
H34A H 0.662634 0.477531 0.789583 0.049 Uiso 1 1 calc R U . . .
H34B H 0.614919 0.464851 0.721869 0.049 Uiso 1 1 calc R U . . .
H34C H 0.641170 0.416402 0.769018 0.049 Uiso 1 1 calc R U . . .
C35 C 0.52465(18) 0.44082(11) 0.86008(12) 0.0352(6) Uani 1 1 d . U . . .
H35A H 0.566764 0.465686 0.884057 0.053 Uiso 1 1 calc R U . . .
H35B H 0.550229 0.404035 0.863810 0.053 Uiso 1 1 calc R U . . .
H35C H 0.460509 0.441878 0.876286 0.053 Uiso 1 1 calc R U . . .
C36 C 0.48182(19) 0.51581(10) 0.78546(13) 0.0358(6) Uani 1 1 d . U . . .
H36A H 0.523941 0.540015 0.810373 0.054 Uiso 1 1 calc R U . . .
H36B H 0.416929 0.517696 0.800401 0.054 Uiso 1 1 calc R U . . .
H36C H 0.480739 0.526861 0.741632 0.054 Uiso 1 1 calc R U . . .
C37 C 0.26845(16) 0.63689(9) 0.63088(10) 0.0250(5) Uani 1 1 d . U . . .
C38 C 0.31924(16) 0.67580(9) 0.59698(11) 0.0262(5) Uani 1 1 d . U . . .
C39 C 0.39332(16) 0.64824(9) 0.56657(12) 0.0270(5) Uani 1 1 d . U . . .
C40 C 0.38826(15) 0.59211(9) 0.58223(11) 0.0230(4) Uani 1 1 d . U . . .
C41 C 0.31082(16) 0.58510(9) 0.62215(10) 0.0246(5) Uani 1 1 d . U . . .
C42 C 0.18855(18) 0.64936(11) 0.67206(11) 0.0343(6) Uani 1 1 d . U . . .
H42A H 0.214816 0.657620 0.714150 0.051 Uiso 1 1 calc R U . . .
H42B H 0.145881 0.618051 0.673632 0.051 Uiso 1 1 calc R U . . .
H42C H 0.152546 0.680581 0.655424 0.051 Uiso 1 1 calc R U . . .
C43 C 0.29784(18) 0.73493(9) 0.59551(13) 0.0362(6) Uani 1 1 d . U . . .
H43A H 0.325016 0.751897 0.633646 0.054 Uiso 1 1 calc R U . . .
H43B H 0.228398 0.740385 0.592688 0.054 Uiso 1 1 calc R U . . .
H43C H 0.326067 0.751302 0.559217 0.054 Uiso 1 1 calc R U . . .
C44 C 0.46681(17) 0.67373(10) 0.52801(14) 0.0381(6) Uani 1 1 d . U . . .
H44A H 0.524161 0.681942 0.554413 0.057 Uiso 1 1 calc R U . . .
H44B H 0.441039 0.707195 0.509451 0.057 Uiso 1 1 calc R U . . .
H44C H 0.483434 0.648768 0.494863 0.057 Uiso 1 1 calc R U . . .
C45 C 0.45535(17) 0.54901(9) 0.56274(12) 0.0300(5) Uani 1 1 d . U . . .
H45A H 0.510023 0.546823 0.593028 0.045 Uiso 1 1 calc R U . . .
H45B H 0.478067 0.557747 0.521553 0.045 Uiso 1 1 calc R U . . .
H45C H 0.421936 0.514208 0.560863 0.045 Uiso 1 1 calc R U . . .
C46 C 0.28074(18) 0.53349(10) 0.65179(12) 0.0341(6) Uani 1 1 d . U . . .
H46A H 0.310096 0.531067 0.694098 0.051 Uiso 1 1 calc R U . . .
H46B H 0.301509 0.502782 0.627075 0.051 Uiso 1 1 calc R U . . .
H46C H 0.210927 0.532860 0.653584 0.051 Uiso 1 1 calc R U . . .
C47 C 0.12078(15) 0.60988(9) 0.51181(10) 0.0224(4) Uani 1 1 d . U . . .
C48 C 0.16151(16) 0.65437(9) 0.47989(10) 0.0228(4) Uani 1 1 d . U . . .
C49 C 0.23848(18) 0.63334(10) 0.44562(11) 0.0285(5) Uani 1 1 d . U . . .
C50 C 0.24410(17) 0.57648(10) 0.45639(10) 0.0282(5) Uani 1 1 d . U . . .
C51 C 0.17190(16) 0.56189(9) 0.49695(11) 0.0258(5) Uani 1 1 d . U . . .
C52 C 0.03609(17) 0.61272(11) 0.55097(12) 0.0353(6) Uani 1 1 d . U . . .
H52A H -0.022063 0.604775 0.525221 0.053 Uiso 1 1 calc R U . . .
H52B H 0.031428 0.649051 0.568678 0.053 Uiso 1 1 calc R U . . .
H52C H 0.043209 0.586195 0.584747 0.053 Uiso 1 1 calc R U . . .
C53 C 0.12534(19) 0.71108(9) 0.47964(13) 0.0358(6) Uani 1 1 d . U . . .
H53A H 0.072617 0.714770 0.448103 0.054 Uiso 1 1 calc R U . . .
H53B H 0.177185 0.735798 0.469896 0.054 Uiso 1 1 calc R U . . .
H53C H 0.102480 0.719919 0.520760 0.054 Uiso 1 1 calc R U . . .
C54 C 0.2985(2) 0.66486(13) 0.40307(13) 0.0501(8) Uani 1 1 d . U . . .
H54A H 0.269540 0.663451 0.360593 0.075 Uiso 1 1 calc R U . . .
H54B H 0.362909 0.649288 0.403644 0.075 Uiso 1 1 calc R U . . .
H54C H 0.302411 0.702513 0.417061 0.075 Uiso 1 1 calc R U . . .
C55 C 0.3104(2) 0.53780(12) 0.42672(13) 0.0472(7) Uani 1 1 d . U . . .
H55A H 0.279339 0.523490 0.388233 0.071 Uiso 1 1 calc R U . . .
H55B H 0.325719 0.507960 0.455496 0.071 Uiso 1 1 calc R U . . .
H55C H 0.369330 0.556640 0.417002 0.071 Uiso 1 1 calc R U . . .
C56 C 0.1487(2) 0.50605(10) 0.51755(14) 0.0440(7) Uani 1 1 d . U . . .
H56A H 0.106357 0.488656 0.485789 0.066 Uiso 1 1 calc R U . . .
H56B H 0.116621 0.507746 0.556973 0.066 Uiso 1 1 calc R U . . .
H56C H 0.207864 0.485077 0.523422 0.066 Uiso 1 1 calc R U . . .
C57 C 0.31289(16) 0.16789(9) 0.61120(10) 0.0251(5) Uani 1 1 d . U . . .
C58 C 0.35678(16) 0.19353(8) 0.56044(10) 0.0233(4) Uani 1 1 d . U . . .
C59 C 0.41656(16) 0.15466(8) 0.53279(10) 0.0229(4) Uani 1 1 d . U . . .
C60 C 0.40917(16) 0.10485(9) 0.56605(10) 0.0232(4) Uani 1 1 d . U . . .
C61 C 0.34468(17) 0.11295(9) 0.61450(10) 0.0245(5) Uani 1 1 d . U . . .
C62 C 0.24845(19) 0.19510(10) 0.65483(11) 0.0343(6) Uani 1 1 d . U . . .
H62A H 0.287123 0.213578 0.687660 0.051 Uiso 1 1 calc R U . . .
H62B H 0.207753 0.168033 0.673633 0.051 Uiso 1 1 calc R U . . .
H62C H 0.208236 0.221513 0.631801 0.051 Uiso 1 1 calc R U . . .
C63 C 0.34469(19) 0.25105(9) 0.54069(11) 0.0318(5) Uani 1 1 d . U . . .
H63A H 0.398557 0.272457 0.558143 0.048 Uiso 1 1 calc R U . . .
H63B H 0.284805 0.265231 0.555862 0.048 Uiso 1 1 calc R U . . .
H63C H 0.342781 0.253226 0.495110 0.048 Uiso 1 1 calc R U . . .
C64 C 0.47908(17) 0.16520(10) 0.48012(11) 0.0308(5) Uani 1 1 d . U . . .
H64A H 0.544459 0.172473 0.496526 0.046 Uiso 1 1 calc R U . . .
H64B H 0.454845 0.196574 0.456379 0.046 Uiso 1 1 calc R U . . .
H64C H 0.479095 0.133501 0.452804 0.046 Uiso 1 1 calc R U . . .
C65 C 0.46457(18) 0.05455(10) 0.55453(12) 0.0342(6) Uani 1 1 d . U . . .
H65A H 0.524935 0.055261 0.579759 0.051 Uiso 1 1 calc R U . . .
H65B H 0.478080 0.052426 0.510305 0.051 Uiso 1 1 calc R U . . .
H65C H 0.427051 0.022978 0.565972 0.051 Uiso 1 1 calc R U . . .
C66 C 0.31825(19) 0.07216(10) 0.66193(12) 0.0363(6) Uani 1 1 d . U . . .
H66A H 0.358388 0.077301 0.700211 0.055 Uiso 1 1 calc R U . . .
H66B H 0.328193 0.035724 0.645649 0.055 Uiso 1 1 calc R U . . .
H66C H 0.250839 0.076723 0.671042 0.055 Uiso 1 1 calc R U . . .
C67 C 0.13101(16) 0.12153(9) 0.52181(11) 0.0257(5) Uani 1 1 d . U . . .
C68 C 0.16307(16) 0.15900(9) 0.47640(10) 0.0238(5) Uani 1 1 d . U . . .
C69 C 0.22807(16) 0.13093(9) 0.43869(10) 0.0230(4) Uani 1 1 d . U . . .
C70 C 0.23592(17) 0.07644(9) 0.46011(10) 0.0251(5) Uani 1 1 d . U . . .
C71 C 0.17538(17) 0.07041(9) 0.51130(11) 0.0260(5) Uani 1 1 d . U . . .
C72 C 0.06008(18) 0.13321(11) 0.56939(13) 0.0373(6) Uani 1 1 d . U . . .
H72A H -0.003953 0.122724 0.553115 0.056 Uiso 1 1 calc R U . . .
H72B H 0.060822 0.171931 0.578936 0.056 Uiso 1 1 calc R U . . .
H72C H 0.076722 0.112670 0.607400 0.056 Uiso 1 1 calc R U . . .
C73 C 0.12991(18) 0.21615(9) 0.46895(12) 0.0312(5) Uani 1 1 d . U . . .
H73A H 0.070416 0.217080 0.442829 0.047 Uiso 1 1 calc R U . . .
H73B H 0.179034 0.237397 0.449157 0.047 Uiso 1 1 calc R U . . .
H73C H 0.118540 0.231455 0.509969 0.047 Uiso 1 1 calc R U . . .
C74 C 0.27647(18) 0.15340(10) 0.38417(11) 0.0297(5) Uani 1 1 d . U . . .
H74A H 0.235941 0.147647 0.346182 0.045 Uiso 1 1 calc R U . . .
H74B H 0.337975 0.135135 0.380187 0.045 Uiso 1 1 calc R U . . .
H74C H 0.287311 0.192200 0.390298 0.045 Uiso 1 1 calc R U . . .
C75 C 0.29358(19) 0.03280(10) 0.43211(12) 0.0339(6) Uani 1 1 d . U . . .
H75A H 0.254825 0.014624 0.399088 0.051 Uiso 1 1 calc R U . . .
H75B H 0.313345 0.006532 0.464392 0.051 Uiso 1 1 calc R U . . .
H75C H 0.350416 0.048604 0.414495 0.051 Uiso 1 1 calc R U . . .
C76 C 0.1569(2) 0.01934(10) 0.54555(13) 0.0396(6) Uani 1 1 d . U . . .
H76A H 0.105900 -0.001018 0.523082 0.059 Uiso 1 1 calc R U . . .
H76B H 0.137207 0.027980 0.587509 0.059 Uiso 1 1 calc R U . . .
H76C H 0.215368 -0.002469 0.548542 0.059 Uiso 1 1 calc R U . . .
O5A O 0.2459(4) 0.3628(2) 0.2330(3) 0.0781(16) Uiso 0.569(4) 1 d D U P A 1
C81A C 0.2228(9) 0.3876(4) 0.1705(4) 0.120(4) Uiso 0.569(4) 1 d D U P A 1
H81A H 0.278146 0.406774 0.153913 0.144 Uiso 0.569(4) 1 calc R U P A 1
H81B H 0.166874 0.412128 0.170641 0.144 Uiso 0.569(4) 1 calc R U P A 1
C82A C 0.1999(7) 0.3344(3) 0.1357(4) 0.115(3) Uiso 0.569(4) 1 d D U P A 1
H82A H 0.182303 0.342129 0.091874 0.173 Uiso 0.569(4) 1 calc R U P A 1
H82B H 0.256395 0.310881 0.138287 0.173 Uiso 0.569(4) 1 calc R U P A 1
H82C H 0.146597 0.316164 0.154793 0.173 Uiso 0.569(4) 1 calc R U P A 1
C83A C 0.2770(6) 0.4048(3) 0.2719(3) 0.082(2) Uiso 0.569(4) 1 d D U P A 1
H83A H 0.232588 0.435770 0.265918 0.098 Uiso 0.569(4) 1 calc R U P A 1
H83B H 0.340973 0.416792 0.259874 0.098 Uiso 0.569(4) 1 calc R U P A 1
C84A C 0.2824(8) 0.3899(4) 0.3364(4) 0.108(3) Uiso 0.569(4) 1 d D U P A 1
H84A H 0.304604 0.420896 0.361668 0.162 Uiso 0.569(4) 1 calc R U P A 1
H84B H 0.218971 0.378843 0.348906 0.162 Uiso 0.569(4) 1 calc R U P A 1
H84C H 0.327395 0.359857 0.342860 0.162 Uiso 0.569(4) 1 calc R U P A 1
O5B O 0.2585(5) 0.3568(2) 0.2643(3) 0.0662(18) Uiso 0.431(4) 1 d D U P A 2
C81B C 0.2823(8) 0.4015(3) 0.2269(4) 0.084(3) Uiso 0.431(4) 1 d D U P A 2
H81C H 0.350231 0.412136 0.233567 0.100 Uiso 0.431(4) 1 calc R U P A 2
H81D H 0.240571 0.433088 0.233567 0.100 Uiso 0.431(4) 1 calc R U P A 2
C82B C 0.2619(7) 0.3758(4) 0.1645(4) 0.064(3) Uiso 0.431(4) 1 d D U P A 2
H82D H 0.274840 0.401799 0.131591 0.096 Uiso 0.431(4) 1 calc R U P A 2
H82E H 0.302974 0.344033 0.160543 0.096 Uiso 0.431(4) 1 calc R U P A 2
H82F H 0.194650 0.364730 0.160543 0.096 Uiso 0.431(4) 1 calc R U P A 2
C83B C 0.2852(7) 0.3654(3) 0.3286(3) 0.061(2) Uiso 0.431(4) 1 d D U P A 2
H83C H 0.251886 0.397456 0.344533 0.073 Uiso 0.431(4) 1 calc R U P A 2
H83D H 0.355118 0.371293 0.334340 0.073 Uiso 0.431(4) 1 calc R U P A 2
C84B C 0.2570(6) 0.3167(3) 0.3613(4) 0.064(2) Uiso 0.431(4) 1 d D U P A 2
H84D H 0.273880 0.320499 0.405930 0.096 Uiso 0.431(4) 1 calc R U P A 2
H84E H 0.187798 0.311400 0.355051 0.096 Uiso 0.431(4) 1 calc R U P A 2
H84F H 0.290496 0.285373 0.344911 0.096 Uiso 0.431(4) 1 calc R U P A 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
Co1 N2 1.9900(18) . ?
Co1 N3 1.9966(18) . ?
Co1 N1 1.9970(18) . ?
Co1 N4 1.9972(18) . ?
Co2 C37 2.040(2) . ?
Co2 C39 2.041(2) . ?
Co2 C50 2.041(2) . ?
Co2 C49 2.044(2) . ?
Co2 C38 2.044(2) . ?
Co2 C47 2.048(2) . ?
Co2 C40 2.049(2) . ?
Co2 C51 2.049(2) . ?
Co2 C41 2.052(2) . ?
Co2 C48 2.058(2) . ?
Co3 C70 2.037(2) . ?
Co3 C69 2.039(2) . ?
Co3 C57 2.042(2) . ?
Co3 C58 2.044(2) . ?
Co3 C61 2.046(2) . ?
Co3 C59 2.050(2) . ?
Co3 C71 2.052(2) . ?
Co3 C60 2.053(2) . ?
Co3 C67 2.053(2) . ?
Co3 C68 2.059(2) . ?
O1 C7 1.237(3) . ?
O2 C13 1.238(3) . ?
O3 C25 1.241(3) . ?
O4 C31 1.240(3) . ?
N1 C7 1.377(3) . ?
N1 C1 1.404(3) . ?
N2 C13 1.380(3) . ?
N2 C6 1.399(3) . ?
N3 C25 1.375(3) . ?
N3 C19 1.406(3) . ?
N4 C31 1.378(3) . ?
N4 C24 1.397(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.434(3) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C7 N8 1.379(3) . ?
N8 C9 1.480(3) . ?
N8 H8 0.8800 . ?
C9 C12 1.520(3) . ?
C9 C11 1.523(3) . ?
C9 C10 1.523(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N14 1.363(3) . ?
N14 C15 1.464(3) . ?
N14 H14 0.8800 . ?
C15 C17 1.516(3) . ?
C15 C16 1.520(3) . ?
C15 C18 1.527(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.400(3) . ?
C19 C24 1.434(3) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.399(3) . ?
C23 H23 0.9500 . ?
C25 N26 1.364(3) . ?
N26 C27 1.467(3) . ?
N26 H26 0.8800 . ?
C27 C28 1.516(3) . ?
C27 C30 1.519(3) . ?
C27 C29 1.520(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N32 1.372(3) . ?
N32 C33 1.465(3) . ?
N32 H32 0.8800 . ?
C33 C34 1.526(3) . ?
C33 C35 1.527(3) . ?
C33 C36 1.533(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.420(3) . ?
C37 C41 1.429(3) . ?
C37 C42 1.494(3) . ?
C38 C39 1.428(3) . ?
C38 C43 1.494(3) . ?
C39 C40 1.432(3) . ?
C39 C44 1.494(3) . ?
C40 C41 1.427(3) . ?
C40 C45 1.495(3) . ?
C41 C46 1.497(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.431(3) . ?
C47 C51 1.431(3) . ?
C47 C52 1.490(3) . ?
C48 C49 1.434(3) . ?
C48 C53 1.492(3) . ?
C49 C50 1.428(3) . ?
C49 C54 1.493(3) . ?
C50 C51 1.415(3) . ?
C50 C55 1.498(3) . ?
C51 C56 1.492(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.428(3) . ?
C57 C61 1.431(3) . ?
C57 C62 1.495(3) . ?
C58 C59 1.425(3) . ?
C58 C63 1.493(3) . ?
C59 C60 1.432(3) . ?
C59 C64 1.489(3) . ?
C60 C61 1.427(3) . ?
C60 C65 1.494(3) . ?
C61 C66 1.495(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C71 1.433(3) . ?
C67 C68 1.435(3) . ?
C67 C72 1.490(3) . ?
C68 C69 1.429(3) . ?
C68 C73 1.495(3) . ?
C69 C70 1.427(3) . ?
C69 C74 1.491(3) . ?
C70 C71 1.431(3) . ?
C70 C75 1.494(3) . ?
C71 C76 1.492(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
O5A C83A 1.390(7) . ?
O5A C81A 1.497(8) . ?
C81A C82A 1.541(8) . ?
C81A H81A 0.9900 . ?
C81A H81B 0.9900 . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
C83A C84A 1.434(7) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9800 . ?
O5B C81B 1.416(8) . ?
O5B C83B 1.429(7) . ?
C81B C82B 1.499(8) . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C83B C84B 1.462(8) . ?
C83B H83C 0.9900 . ?
C83B H83D 0.9900 . ?
C84B H84D 0.9800 . ?
C84B H84E 0.9800 . ?
C84B H84F 0.9800 . ?

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
N2 Co1 N3 111.86(7) . . ?
N2 Co1 N1 83.66(7) . . ?
N3 Co1 N1 138.70(8) . . ?
N2 Co1 N4 139.08(8) . . ?
N3 Co1 N4 83.67(7) . . ?
N1 Co1 N4 109.94(7) . . ?
C37 Co2 C39 68.64(10) . . ?
C37 Co2 C50 162.64(10) . . ?
C39 Co2 C50 120.89(10) . . ?
C37 Co2 C49 154.41(9) . . ?
C39 Co2 C49 108.61(10) . . ?
C50 Co2 C49 40.92(9) . . ?
C37 Co2 C38 40.70(9) . . ?
C39 Co2 C38 40.91(9) . . ?
C50 Co2 C38 155.65(10) . . ?
C49 Co2 C38 120.39(10) . . ?
C37 Co2 C47 106.41(9) . . ?
C39 Co2 C47 163.41(9) . . ?
C50 Co2 C47 68.47(9) . . ?
C49 Co2 C47 68.60(9) . . ?
C38 Co2 C47 125.21(9) . . ?
C37 Co2 C40 68.65(9) . . ?
C39 Co2 C40 40.99(9) . . ?
C50 Co2 C40 108.12(9) . . ?
C49 Co2 C40 127.01(9) . . ?
C38 Co2 C40 68.87(9) . . ?
C47 Co2 C40 153.62(9) . . ?
C37 Co2 C51 124.99(10) . . ?
C39 Co2 C51 154.82(9) . . ?
C50 Co2 C51 40.48(9) . . ?
C49 Co2 C51 68.60(10) . . ?
C38 Co2 C51 162.52(9) . . ?
C47 Co2 C51 40.90(9) . . ?
C40 Co2 C51 119.37(9) . . ?
C37 Co2 C41 40.88(8) . . ?
C39 Co2 C41 68.80(10) . . ?
C50 Co2 C41 125.66(9) . . ?
C49 Co2 C41 163.89(9) . . ?
C38 Co2 C41 68.80(9) . . ?
C47 Co2 C41 118.54(9) . . ?
C40 Co2 C41 40.74(9) . . ?
C51 Co2 C41 106.58(9) . . ?
C37 Co2 C48 118.88(9) . . ?
C39 Co2 C48 126.48(9) . . ?
C50 Co2 C48 68.84(9) . . ?
C49 Co2 C48 40.92(9) . . ?
C38 Co2 C48 107.28(9) . . ?
C47 Co2 C48 40.80(8) . . ?
C40 Co2 C48 164.54(9) . . ?
C51 Co2 C48 68.85(9) . . ?
C41 Co2 C48 153.34(9) . . ?
C70 Co3 C69 41.00(9) . . ?
C70 Co3 C57 168.13(9) . . ?
C69 Co3 C57 149.81(9) . . ?
C70 Co3 C58 149.90(9) . . ?
C69 Co3 C58 116.07(9) . . ?
C57 Co3 C58 40.91(9) . . ?
C70 Co3 C61 129.33(9) . . ?
C69 Co3 C61 167.58(9) . . ?
C57 Co3 C61 40.99(8) . . ?
C58 Co3 C61 69.07(9) . . ?
C70 Co3 C59 117.19(9) . . ?
C69 Co3 C59 107.22(9) . . ?
C57 Co3 C59 68.49(9) . . ?
C58 Co3 C59 40.73(8) . . ?
C61 Co3 C59 68.71(9) . . ?
C70 Co3 C71 40.96(9) . . ?
C69 Co3 C71 68.80(9) . . ?
C57 Co3 C71 129.44(9) . . ?
C58 Co3 C71 167.28(9) . . ?
C61 Co3 C71 108.76(9) . . ?
C59 Co3 C71 151.30(9) . . ?
C70 Co3 C60 108.26(9) . . ?
C69 Co3 C60 128.72(9) . . ?
C57 Co3 C60 68.61(9) . . ?
C58 Co3 C60 68.82(9) . . ?
C61 Co3 C60 40.74(9) . . ?
C59 Co3 C60 40.84(8) . . ?
C71 Co3 C60 118.29(9) . . ?
C70 Co3 C67 68.96(9) . . ?
C69 Co3 C67 68.77(9) . . ?
C57 Co3 C67 108.00(9) . . ?
C58 Co3 C67 128.14(9) . . ?
C61 Co3 C67 117.93(9) . . ?
C59 Co3 C67 166.35(9) . . ?
C71 Co3 C67 40.85(9) . . ?
C60 Co3 C67 151.59(9) . . ?
C70 Co3 C68 68.94(9) . . ?
C69 Co3 C68 40.82(9) . . ?
C57 Co3 C68 116.81(9) . . ?
C58 Co3 C68 106.68(9) . . ?
C61 Co3 C68 150.83(9) . . ?
C59 Co3 C68 127.81(9) . . ?
C71 Co3 C68 68.74(9) . . ?
C60 Co3 C68 166.68(9) . . ?
C67 Co3 C68 40.84(9) . . ?
C7 N1 C1 121.67(18) . . ?
C7 N1 Co1 126.24(15) . . ?
C1 N1 Co1 111.87(14) . . ?
C13 N2 C6 122.20(18) . . ?
C13 N2 Co1 125.56(15) . . ?
C6 N2 Co1 111.92(14) . . ?
C25 N3 C19 120.99(18) . . ?
C25 N3 Co1 126.16(15) . . ?
C19 N3 Co1 111.78(14) . . ?
C31 N4 C24 121.89(18) . . ?
C31 N4 Co1 125.05(15) . . ?
C24 N4 Co1 112.15(14) . . ?
C2 C1 N1 125.5(2) . . ?
C2 C1 C6 119.0(2) . . ?
N1 C1 C6 115.46(19) . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 N2 126.0(2) . . ?
C5 C6 C1 117.7(2) . . ?
N2 C6 C1 116.37(19) . . ?
O1 C7 N1 127.3(2) . . ?
O1 C7 N8 120.3(2) . . ?
N1 C7 N8 112.38(19) . . ?
C7 N8 C9 123.55(19) . . ?
C7 N8 H8 118.2 . . ?
C9 N8 H8 118.2 . . ?
N8 C9 C12 105.39(19) . . ?
N8 C9 C11 111.36(18) . . ?
C12 C9 C11 109.3(2) . . ?
N8 C9 C10 110.79(19) . . ?
C12 C9 C10 109.5(2) . . ?
C11 C9 C10 110.4(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 N14 120.0(2) . . ?
O2 C13 N2 127.0(2) . . ?
N14 C13 N2 112.96(19) . . ?
C13 N14 C15 125.92(19) . . ?
C13 N14 H14 117.0 . . ?
C15 N14 H14 117.0 . . ?
N14 C15 C17 112.1(2) . . ?
N14 C15 C16 110.2(2) . . ?
C17 C15 C16 110.4(2) . . ?
N14 C15 C18 105.61(19) . . ?
C17 C15 C18 108.6(2) . . ?
C16 C15 C18 109.8(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N3 125.25(19) . . ?
C20 C19 C24 118.71(19) . . ?
N3 C19 C24 115.99(19) . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 121.5(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
N4 C24 C23 125.9(2) . . ?
N4 C24 C19 116.01(18) . . ?
C23 C24 C19 118.1(2) . . ?
O3 C25 N26 120.40(19) . . ?
O3 C25 N3 126.9(2) . . ?
N26 C25 N3 112.68(19) . . ?
C25 N26 C27 126.36(19) . . ?
C25 N26 H26 116.8 . . ?
C27 N26 H26 116.8 . . ?
N26 C27 C28 111.8(2) . . ?
N26 C27 C30 110.3(2) . . ?
C28 C27 C30 110.0(2) . . ?
N26 C27 C29 105.8(2) . . ?
C28 C27 C29 108.6(2) . . ?
C30 C27 C29 110.2(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 N32 120.2(2) . . ?
O4 C31 N4 127.1(2) . . ?
N32 C31 N4 112.71(18) . . ?
C31 N32 C33 125.85(18) . . ?
C31 N32 H32 117.1 . . ?
C33 N32 H32 117.1 . . ?
N32 C33 C34 111.6(2) . . ?
N32 C33 C35 105.49(18) . . ?
C34 C33 C35 109.4(2) . . ?
N32 C33 C36 110.44(19) . . ?
C34 C33 C36 109.90(19) . . ?
C35 C33 C36 109.9(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C41 108.59(19) . . ?
C38 C37 C42 125.0(2) . . ?
C41 C37 C42 126.3(2) . . ?
C38 C37 Co2 69.79(13) . . ?
C41 C37 Co2 69.99(12) . . ?
C42 C37 Co2 129.22(17) . . ?
C37 C38 C39 107.79(19) . . ?
C37 C38 C43 124.8(2) . . ?
C39 C38 C43 127.4(2) . . ?
C37 C38 Co2 69.51(13) . . ?
C39 C38 Co2 69.43(13) . . ?
C43 C38 Co2 127.34(17) . . ?
C38 C39 C40 108.1(2) . . ?
C38 C39 C44 126.1(2) . . ?
C40 C39 C44 125.7(2) . . ?
C38 C39 Co2 69.66(12) . . ?
C40 C39 Co2 69.81(12) . . ?
C44 C39 Co2 128.64(19) . . ?
C41 C40 C39 107.91(18) . . ?
C41 C40 C45 126.1(2) . . ?
C39 C40 C45 125.9(2) . . ?
C41 C40 Co2 69.73(12) . . ?
C39 C40 Co2 69.20(12) . . ?
C45 C40 Co2 128.84(17) . . ?
C40 C41 C37 107.6(2) . . ?
C40 C41 C46 126.8(2) . . ?
C37 C41 C46 125.6(2) . . ?
C40 C41 Co2 69.53(13) . . ?
C37 C41 Co2 69.13(13) . . ?
C46 C41 Co2 128.38(17) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C51 108.38(19) . . ?
C48 C47 C52 125.6(2) . . ?
C51 C47 C52 125.9(2) . . ?
C48 C47 Co2 69.96(12) . . ?
C51 C47 Co2 69.57(13) . . ?
C52 C47 Co2 128.77(17) . . ?
C47 C48 C49 107.19(19) . . ?
C47 C48 C53 125.6(2) . . ?
C49 C48 C53 127.1(2) . . ?
C47 C48 Co2 69.24(12) . . ?
C49 C48 Co2 69.01(13) . . ?
C53 C48 Co2 129.85(17) . . ?
C50 C49 C48 108.1(2) . . ?
C50 C49 C54 125.9(2) . . ?
C48 C49 C54 125.9(2) . . ?
C50 C49 Co2 69.46(13) . . ?
C48 C49 Co2 70.06(13) . . ?
C54 C49 Co2 128.8(2) . . ?
C51 C50 C49 108.4(2) . . ?
C51 C50 C55 125.2(2) . . ?
C49 C50 C55 126.2(2) . . ?
C51 C50 Co2 70.04(13) . . ?
C49 C50 Co2 69.62(13) . . ?
C55 C50 Co2 129.22(18) . . ?
C50 C51 C47 107.87(19) . . ?
C50 C51 C56 126.3(2) . . ?
C47 C51 C56 125.7(2) . . ?
C50 C51 Co2 69.48(13) . . ?
C47 C51 Co2 69.53(12) . . ?
C56 C51 Co2 129.35(18) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C61 108.37(19) . . ?
C58 C57 C62 125.2(2) . . ?
C61 C57 C62 126.4(2) . . ?
C58 C57 Co3 69.60(12) . . ?
C61 C57 Co3 69.64(12) . . ?
C62 C57 Co3 128.63(17) . . ?
C59 C58 C57 107.67(19) . . ?
C59 C58 C63 125.9(2) . . ?
C57 C58 C63 126.4(2) . . ?
C59 C58 Co3 69.88(12) . . ?
C57 C58 Co3 69.49(13) . . ?
C63 C58 Co3 127.28(16) . . ?
C58 C59 C60 108.31(19) . . ?
C58 C59 C64 125.4(2) . . ?
C60 C59 C64 126.22(19) . . ?
C58 C59 Co3 69.39(13) . . ?
C60 C59 Co3 69.68(13) . . ?
C64 C59 Co3 128.69(17) . . ?
C61 C60 C59 107.94(18) . . ?
C61 C60 C65 126.3(2) . . ?
C59 C60 C65 125.7(2) . . ?
C61 C60 Co3 69.36(12) . . ?
C59 C60 Co3 69.48(12) . . ?
C65 C60 Co3 129.79(18) . . ?
C60 C61 C57 107.70(19) . . ?
C60 C61 C66 126.2(2) . . ?
C57 C61 C66 126.0(2) . . ?
C60 C61 Co3 69.89(12) . . ?
C57 C61 Co3 69.37(12) . . ?
C66 C61 Co3 128.10(18) . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C71 C67 C68 108.07(19) . . ?
C71 C67 C72 126.1(2) . . ?
C68 C67 C72 125.8(2) . . ?
C71 C67 Co3 69.51(13) . . ?
C68 C67 Co3 69.80(13) . . ?
C72 C67 Co3 128.62(18) . . ?
C69 C68 C67 107.59(19) . . ?
C69 C68 C73 127.0(2) . . ?
C67 C68 C73 125.3(2) . . ?
C69 C68 Co3 68.84(13) . . ?
C67 C68 Co3 69.36(13) . . ?
C73 C68 Co3 129.24(16) . . ?
C70 C69 C68 108.5(2) . . ?
C70 C69 C74 125.1(2) . . ?
C68 C69 C74 126.3(2) . . ?
C70 C69 Co3 69.41(13) . . ?
C68 C69 Co3 70.33(13) . . ?
C74 C69 Co3 128.23(17) . . ?
C69 C70 C71 107.92(19) . . ?
C69 C70 C75 126.0(2) . . ?
C71 C70 C75 126.0(2) . . ?
C69 C70 Co3 69.59(12) . . ?
C71 C70 Co3 70.07(13) . . ?
C75 C70 Co3 127.98(18) . . ?
C70 C71 C67 107.94(19) . . ?
C70 C71 C76 126.3(2) . . ?
C67 C71 C76 125.6(2) . . ?
C70 C71 Co3 68.96(13) . . ?
C67 C71 Co3 69.64(13) . . ?
C76 C71 Co3 129.58(18) . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C70 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C70 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C83A O5A C81A 106.2(6) . . ?
O5A C81A C82A 96.5(6) . . ?
O5A C81A H81A 112.4 . . ?
C82A C81A H81A 112.4 . . ?
O5A C81A H81B 112.4 . . ?
C82A C81A H81B 112.4 . . ?
H81A C81A H81B 110.0 . . ?
C81A C82A H82A 109.5 . . ?
C81A C82A H82B 109.5 . . ?
H82A C82A H82B 109.5 . . ?
C81A C82A H82C 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
O5A C83A C84A 112.9(7) . . ?
O5A C83A H83A 109.0 . . ?
C84A C83A H83A 109.0 . . ?
O5A C83A H83B 109.0 . . ?
C84A C83A H83B 109.0 . . ?
H83A C83A H83B 107.8 . . ?
C83A C84A H84A 109.5 . . ?
C83A C84A H84B 109.5 . . ?
H84A C84A H84B 109.5 . . ?
C83A C84A H84C 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
C81B O5B C83B 112.0(6) . . ?
O5B C81B C82B 97.8(7) . . ?
O5B C81B H81C 112.2 . . ?
C82B C81B H81C 112.2 . . ?
O5B C81B H81D 112.2 . . ?
C82B C81B H81D 112.2 . . ?
H81C C81B H81D 109.8 . . ?
C81B C82B H82D 109.5 . . ?
C81B C82B H82E 109.5 . . ?
H82D C82B H82E 109.5 . . ?
C81B C82B H82F 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
O5B C83B C84B 106.2(7) . . ?
O5B C83B H83C 110.5 . . ?
C84B C83B H83C 110.5 . . ?
O5B C83B H83D 110.5 . . ?
C84B C83B H83D 110.5 . . ?
H83C C83B H83D 108.7 . . ?
C83B C84B H84D 109.5 . . ?
C83B C84B H84E 109.5 . . ?
H84D C84B H84E 109.5 . . ?
C83B C84B H84F 109.5 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C2 14.4(3) . . . . ?
Co1 N1 C1 C2 -170.70(17) . . . . ?
C7 N1 C1 C6 -167.67(18) . . . . ?
Co1 N1 C1 C6 7.3(2) . . . . ?
N1 C1 C2 C3 -177.6(2) . . . . ?
C6 C1 C2 C3 4.4(3) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C2 C3 C4 C5 -2.2(3) . . . . ?
C3 C4 C5 C6 2.2(3) . . . . ?
C4 C5 C6 N2 -179.6(2) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C13 N2 C6 C5 2.2(3) . . . . ?
Co1 N2 C6 C5 176.02(17) . . . . ?
C13 N2 C6 C1 -178.52(18) . . . . ?
Co1 N2 C6 C1 -4.7(2) . . . . ?
C2 C1 C6 C5 -4.3(3) . . . . ?
N1 C1 C6 C5 177.59(18) . . . . ?
C2 C1 C6 N2 176.34(18) . . . . ?
N1 C1 C6 N2 -1.8(3) . . . . ?
C1 N1 C7 O1 5.7(3) . . . . ?
Co1 N1 C7 O1 -168.47(17) . . . . ?
C1 N1 C7 N8 -176.16(18) . . . . ?
Co1 N1 C7 N8 9.7(3) . . . . ?
O1 C7 N8 C9 -23.8(3) . . . . ?
N1 C7 N8 C9 157.91(19) . . . . ?
C7 N8 C9 C12 -169.5(2) . . . . ?
C7 N8 C9 C11 72.1(3) . . . . ?
C7 N8 C9 C10 -51.2(3) . . . . ?
C6 N2 C13 O2 1.4(3) . . . . ?
Co1 N2 C13 O2 -171.63(19) . . . . ?
C6 N2 C13 N14 -179.52(19) . . . . ?
Co1 N2 C13 N14 7.5(3) . . . . ?
O2 C13 N14 C15 -7.9(4) . . . . ?
N2 C13 N14 C15 173.0(2) . . . . ?
C13 N14 C15 C17 -52.5(3) . . . . ?
C13 N14 C15 C16 70.8(3) . . . . ?
C13 N14 C15 C18 -170.6(2) . . . . ?
C25 N3 C19 C20 19.7(3) . . . . ?
Co1 N3 C19 C20 -171.34(16) . . . . ?
C25 N3 C19 C24 -162.88(18) . . . . ?
Co1 N3 C19 C24 6.0(2) . . . . ?
N3 C19 C20 C21 -177.84(19) . . . . ?
C24 C19 C20 C21 4.9(3) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C20 C21 C22 C23 -3.1(3) . . . . ?
C21 C22 C23 C24 1.8(3) . . . . ?
C31 N4 C24 C23 9.2(3) . . . . ?
Co1 N4 C24 C23 178.80(16) . . . . ?
C31 N4 C24 C19 -172.04(18) . . . . ?
Co1 N4 C24 C19 -2.4(2) . . . . ?
C22 C23 C24 N4 -178.42(19) . . . . ?
C22 C23 C24 C19 2.8(3) . . . . ?
C20 C19 C24 N4 175.09(18) . . . . ?
N3 C19 C24 N4 -2.5(3) . . . . ?
C20 C19 C24 C23 -6.0(3) . . . . ?
N3 C19 C24 C23 176.44(17) . . . . ?
C19 N3 C25 O3 8.1(3) . . . . ?
Co1 N3 C25 O3 -159.07(17) . . . . ?
C19 N3 C25 N26 -173.36(18) . . . . ?
Co1 N3 C25 N26 19.4(3) . . . . ?
O3 C25 N26 C27 0.0(3) . . . . ?
N3 C25 N26 C27 -178.7(2) . . . . ?
C25 N26 C27 C28 -55.4(3) . . . . ?
C25 N26 C27 C30 67.4(3) . . . . ?
C25 N26 C27 C29 -173.5(2) . . . . ?
C24 N4 C31 O4 6.0(3) . . . . ?
Co1 N4 C31 O4 -162.26(18) . . . . ?
C24 N4 C31 N32 -174.32(18) . . . . ?
Co1 N4 C31 N32 17.4(3) . . . . ?
O4 C31 N32 C33 16.1(3) . . . . ?
N4 C31 N32 C33 -163.65(19) . . . . ?
C31 N32 C33 C34 -63.8(3) . . . . ?
C31 N32 C33 C35 177.4(2) . . . . ?
C31 N32 C33 C36 58.7(3) . . . . ?
C41 C37 C38 C39 0.4(3) . . . . ?
C42 C37 C38 C39 176.5(2) . . . . ?
Co2 C37 C38 C39 -59.07(16) . . . . ?
C41 C37 C38 C43 -178.6(2) . . . . ?
C42 C37 C38 C43 -2.5(4) . . . . ?
Co2 C37 C38 C43 121.9(2) . . . . ?
C41 C37 C38 Co2 59.44(16) . . . . ?
C42 C37 C38 Co2 -124.4(2) . . . . ?
C37 C38 C39 C40 -0.3(3) . . . . ?
C43 C38 C39 C40 178.6(2) . . . . ?
Co2 C38 C39 C40 -59.46(16) . . . . ?
C37 C38 C39 C44 -177.2(2) . . . . ?
C43 C38 C39 C44 1.7(4) . . . . ?
Co2 C38 C39 C44 123.6(3) . . . . ?
C37 C38 C39 Co2 59.12(16) . . . . ?
C43 C38 C39 Co2 -121.9(2) . . . . ?
C38 C39 C40 C41 0.2(3) . . . . ?
C44 C39 C40 C41 177.1(2) . . . . ?
Co2 C39 C40 C41 -59.19(16) . . . . ?
C38 C39 C40 C45 -177.0(2) . . . . ?
C44 C39 C40 C45 -0.1(4) . . . . ?
Co2 C39 C40 C45 123.6(2) . . . . ?
C38 C39 C40 Co2 59.37(16) . . . . ?
C44 C39 C40 Co2 -123.7(3) . . . . ?
C39 C40 C41 C37 0.0(3) . . . . ?
C45 C40 C41 C37 177.3(2) . . . . ?
Co2 C40 C41 C37 -58.81(16) . . . . ?
C39 C40 C41 C46 -177.9(2) . . . . ?
C45 C40 C41 C46 -0.7(4) . . . . ?
Co2 C40 C41 C46 123.3(2) . . . . ?
C39 C40 C41 Co2 58.86(16) . . . . ?
C45 C40 C41 Co2 -123.9(2) . . . . ?
C38 C37 C41 C40 -0.3(3) . . . . ?
C42 C37 C41 C40 -176.4(2) . . . . ?
Co2 C37 C41 C40 59.06(16) . . . . ?
C38 C37 C41 C46 177.7(2) . . . . ?
C42 C37 C41 C46 1.6(4) . . . . ?
Co2 C37 C41 C46 -123.0(2) . . . . ?
C38 C37 C41 Co2 -59.31(16) . . . . ?
C42 C37 C41 Co2 124.6(2) . . . . ?
C51 C47 C48 C49 -0.4(3) . . . . ?
C52 C47 C48 C49 -177.2(2) . . . . ?
Co2 C47 C48 C49 58.79(16) . . . . ?
C51 C47 C48 C53 176.0(2) . . . . ?
C52 C47 C48 C53 -0.9(4) . . . . ?
Co2 C47 C48 C53 -124.8(2) . . . . ?
C51 C47 C48 Co2 -59.16(15) . . . . ?
C52 C47 C48 Co2 124.0(2) . . . . ?
C47 C48 C49 C50 0.3(3) . . . . ?
C53 C48 C49 C50 -176.0(2) . . . . ?
Co2 C48 C49 C50 59.24(16) . . . . ?
C47 C48 C49 C54 177.0(2) . . . . ?
C53 C48 C49 C54 0.7(4) . . . . ?
Co2 C48 C49 C54 -124.1(3) . . . . ?
C47 C48 C49 Co2 -58.94(15) . . . . ?
C53 C48 C49 Co2 124.8(2) . . . . ?
C48 C49 C50 C51 -0.1(3) . . . . ?
C54 C49 C50 C51 -176.8(2) . . . . ?
Co2 C49 C50 C51 59.49(16) . . . . ?
C48 C49 C50 C55 176.0(2) . . . . ?
C54 C49 C50 C55 -0.6(4) . . . . ?
Co2 C49 C50 C55 -124.3(3) . . . . ?
C48 C49 C50 Co2 -59.62(16) . . . . ?
C54 C49 C50 Co2 123.7(3) . . . . ?
C49 C50 C51 C47 -0.1(3) . . . . ?
C55 C50 C51 C47 -176.3(2) . . . . ?
Co2 C50 C51 C47 59.13(16) . . . . ?
C49 C50 C51 C56 176.3(2) . . . . ?
C55 C50 C51 C56 0.1(4) . . . . ?
Co2 C50 C51 C56 -124.4(2) . . . . ?
C49 C50 C51 Co2 -59.23(17) . . . . ?
C55 C50 C51 Co2 124.5(3) . . . . ?
C48 C47 C51 C50 0.3(3) . . . . ?
C52 C47 C51 C50 177.2(2) . . . . ?
Co2 C47 C51 C50 -59.11(16) . . . . ?
C48 C47 C51 C56 -176.2(2) . . . . ?
C52 C47 C51 C56 0.7(4) . . . . ?
Co2 C47 C51 C56 124.4(2) . . . . ?
C48 C47 C51 Co2 59.40(15) . . . . ?
C52 C47 C51 Co2 -123.7(2) . . . . ?
C61 C57 C58 C59 -0.7(3) . . . . ?
C62 C57 C58 C59 176.8(2) . . . . ?
Co3 C57 C58 C59 -59.69(15) . . . . ?
C61 C57 C58 C63 -179.1(2) . . . . ?
C62 C57 C58 C63 -1.7(4) . . . . ?
Co3 C57 C58 C63 121.8(2) . . . . ?
C61 C57 C58 Co3 59.03(16) . . . . ?
C62 C57 C58 Co3 -123.6(2) . . . . ?
C57 C58 C59 C60 0.4(3) . . . . ?
C63 C58 C59 C60 178.9(2) . . . . ?
Co3 C58 C59 C60 -58.99(16) . . . . ?
C57 C58 C59 C64 -177.0(2) . . . . ?
C63 C58 C59 C64 1.4(4) . . . . ?
Co3 C58 C59 C64 123.5(2) . . . . ?
C57 C58 C59 Co3 59.44(16) . . . . ?
C63 C58 C59 Co3 -122.1(2) . . . . ?
C58 C59 C60 C61 -0.1(3) . . . . ?
C64 C59 C60 C61 177.4(2) . . . . ?
Co3 C59 C60 C61 -58.89(16) . . . . ?
C58 C59 C60 C65 -176.3(2) . . . . ?
C64 C59 C60 C65 1.2(4) . . . . ?
Co3 C59 C60 C65 124.9(2) . . . . ?
C58 C59 C60 Co3 58.81(15) . . . . ?
C64 C59 C60 Co3 -123.7(2) . . . . ?
C59 C60 C61 C57 -0.3(3) . . . . ?
C65 C60 C61 C57 175.8(2) . . . . ?
Co3 C60 C61 C57 -59.29(16) . . . . ?
C59 C60 C61 C66 -177.9(2) . . . . ?
C65 C60 C61 C66 -1.8(4) . . . . ?
Co3 C60 C61 C66 123.1(3) . . . . ?
C59 C60 C61 Co3 58.96(16) . . . . ?
C65 C60 C61 Co3 -124.9(2) . . . . ?
C58 C57 C61 C60 0.6(3) . . . . ?
C62 C57 C61 C60 -176.8(2) . . . . ?
Co3 C57 C61 C60 59.62(16) . . . . ?
C58 C57 C61 C66 178.2(2) . . . . ?
C62 C57 C61 C66 0.8(4) . . . . ?
Co3 C57 C61 C66 -122.8(2) . . . . ?
C58 C57 C61 Co3 -59.01(16) . . . . ?
C62 C57 C61 Co3 123.6(2) . . . . ?
C71 C67 C68 C69 -0.8(3) . . . . ?
C72 C67 C68 C69 -177.9(2) . . . . ?
Co3 C67 C68 C69 58.40(15) . . . . ?
C71 C67 C68 C73 176.7(2) . . . . ?
C72 C67 C68 C73 -0.5(4) . . . . ?
Co3 C67 C68 C73 -124.2(2) . . . . ?
C71 C67 C68 Co3 -59.18(16) . . . . ?
C72 C67 C68 Co3 123.7(2) . . . . ?
C67 C68 C69 C70 0.4(3) . . . . ?
C73 C68 C69 C70 -177.0(2) . . . . ?
Co3 C68 C69 C70 59.12(16) . . . . ?
C67 C68 C69 C74 177.7(2) . . . . ?
C73 C68 C69 C74 0.3(4) . . . . ?
Co3 C68 C69 C74 -123.6(2) . . . . ?
C67 C68 C69 Co3 -58.73(16) . . . . ?
C73 C68 C69 Co3 123.9(2) . . . . ?
C68 C69 C70 C71 0.1(3) . . . . ?
C74 C69 C70 C71 -177.2(2) . . . . ?
Co3 C69 C70 C71 59.84(16) . . . . ?
C68 C69 C70 C75 177.5(2) . . . . ?
C74 C69 C70 C75 0.2(4) . . . . ?
Co3 C69 C70 C75 -122.8(2) . . . . ?
C68 C69 C70 Co3 -59.69(16) . . . . ?
C74 C69 C70 Co3 123.0(2) . . . . ?
C69 C70 C71 C67 -0.6(3) . . . . ?
C75 C70 C71 C67 -178.0(2) . . . . ?
Co3 C70 C71 C67 58.91(16) . . . . ?
C69 C70 C71 C76 176.1(2) . . . . ?
C75 C70 C71 C76 -1.3(4) . . . . ?
Co3 C70 C71 C76 -124.4(3) . . . . ?
C69 C70 C71 Co3 -59.53(16) . . . . ?
C75 C70 C71 Co3 123.1(2) . . . . ?
C68 C67 C71 C70 0.9(3) . . . . ?
C72 C67 C71 C70 178.0(2) . . . . ?
Co3 C67 C71 C70 -58.49(16) . . . . ?
C68 C67 C71 C76 -175.9(2) . . . . ?
C72 C67 C71 C76 1.2(4) . . . . ?
Co3 C67 C71 C76 124.8(3) . . . . ?
C68 C67 C71 Co3 59.36(16) . . . . ?
C72 C67 C71 Co3 -123.5(3) . . . . ?
C83A O5A C81A C82A 175.2(7) . . . . ?
C81A O5A C83A C84A 167.4(8) . . . . ?
C83B O5B C81B C82B 170.5(8) . . . . ?
C81B O5B C83B C84B -179.9(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O1 0.95 2.22 2.808(3) 118.9 . yes
C5 H5 O2 0.95 2.14 2.785(3) 123.7 . yes
N8 H8 N4 0.88 2.67 3.275(3) 126.4 . yes
C10 H10B O1 0.98 2.50 3.075(3) 117.2 . yes
C11 H11C O1 0.98 2.49 3.066(3) 117.7 . yes
N14 H14 N3 0.88 2.34 3.124(3) 148.6 . yes
C16 H16C O2 0.98 2.58 3.129(4) 115.2 . yes
C17 H17B O2 0.98 2.42 2.990(3) 116.7 . yes
C20 H20 O3 0.95 2.27 2.811(3) 115.5 . yes
C23 H23 O4 0.95 2.18 2.794(3) 121.2 . yes
N26 H26 N2 0.88 2.51 3.343(3) 158.1 . yes
C28 H28B O3 0.98 2.40 2.988(3) 118.0 . yes
C30 H30C O3 0.98 2.60 3.152(3) 115.9 . yes
N32 H32 N1 0.88 2.26 3.107(2) 161.6 . yes
C34 H34B O4 0.98 2.43 3.012(3) 117.9 . yes
C36 H36C O4 0.98 2.61 3.155(3) 115.2 . yes

_refine_diff_density_max         0.987
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.081



