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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1-100K
_database_code_depnum_ccdc_archive 'CCDC 1816022'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H59 Br2 Co N9 O9 S2'
_chemical_formula_weight         1441.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.8042(17)
_cell_length_b                   13.872(3)
_cell_length_c                   15.012(3)
_cell_angle_alpha                113.273(4)
_cell_angle_beta                 91.702(4)
_cell_angle_gamma                108.265(4)
_cell_volume                     1574.4(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4374
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.37

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             737
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.675
_shelx_estimated_absorpt_T_min   0.519
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5194
_exptl_absorpt_correction_T_max  0.8243
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10243
_diffrn_reflns_av_unetI/netI     0.1090
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.460
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             8044
_reflns_number_gt                6297
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.987

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+6.4520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8044
_refine_ls_number_parameters     832
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1702
_refine_ls_wR_factor_gt          0.1582
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Br1 Br 0.12772(14) 0.34382(11) 0.98344(9) 0.0435(4) Uani 1 1 d . . . . .
Br2 Br 0.93000(16) 1.10555(11) 0.01438(10) 0.0478(4) Uani 1 1 d . . . . .
Co1 Co 0.43950(14) 0.54909(11) 0.37142(10) 0.0188(3) Uani 1 1 d . . . . .
S1 S 0.8096(3) 0.5825(3) 0.8753(2) 0.0308(7) Uani 1 1 d . . . . .
S2 S 0.5250(4) 0.1709(3) 0.3782(3) 0.0391(8) Uani 1 1 d . . . . .
O1 O 0.6335(18) 0.2787(12) 0.8277(12) 0.096(5) Uani 1 1 d . . . . .
H1A H 0.6252 0.2124 0.7889 0.115 Uiso 1 1 d R U . . .
H1B H 0.7186 0.3281 0.8264 0.115 Uiso 1 1 d R U . . .
O2 O 0.6880(18) 0.3042(12) 0.6491(13) 0.115(6) Uani 1 1 d . . . . .
H2A H 0.6751 0.2966 0.5900 0.138 Uiso 1 1 d R U . . .
H2B H 0.7670 0.3653 0.6812 0.138 Uiso 1 1 d R U . . .
O3 O 0.7661(10) 0.5128(7) 0.9287(6) 0.034(2) Uani 1 1 d . . . . .
O4 O 0.9576(9) 0.6796(8) 0.9248(7) 0.040(2) Uani 1 1 d . . . . .
O5 O 0.8132(12) 0.5206(9) 0.7723(7) 0.049(2) Uani 1 1 d . . . . .
O6 O 0.6274(11) 0.2860(7) 0.4497(8) 0.058(3) Uani 1 1 d . U . . .
O7 O 0.5848(10) 0.0903(7) 0.3931(6) 0.0339(19) Uani 1 1 d . . . . .
O8 O 0.5037(14) 0.1534(8) 0.2762(7) 0.054(3) Uani 1 1 d . . . . .
O9 O 1.0200(15) 0.7629(10) 0.3251(8) 0.074(4) Uani 1 1 d . . . . .
N1 N 0.1919(10) 0.4711(8) 0.3266(7) 0.026(2) Uani 1 1 d . . . . .
N2 N 0.3824(10) 0.4779(8) 0.4624(6) 0.0195(18) Uani 1 1 d . . . . .
N3 N 0.6644(11) 0.5800(8) 0.4419(7) 0.029(2) Uani 1 1 d . . . . .
N4 N 0.4787(10) 0.4356(7) 0.2337(6) 0.0213(19) Uani 1 1 d . . . . .
N5 N 0.5099(10) 0.6451(8) 0.2976(7) 0.021(2) Uani 1 1 d . . . . .
N6 N 0.4241(10) 0.7077(7) 0.4724(7) 0.024(2) Uani 1 1 d . . . . .
N7 N 0.2818(12) 0.7679(10) 0.8832(8) 0.037(3) Uani 1 1 d . . . . .
H1N7 H 0.1697 0.7263 0.8938 0.045 Uiso 1 1 d R U . . .
N8 N -0.1297(14) 0.0725(11) 0.4839(10) 0.054(4) Uani 1 1 d . . . . .
H1N8 H -0.1831 0.1135 0.4970 0.065 Uiso 1 1 d R U . . .
N9 N 1.1409(12) 0.7769(9) 0.1971(8) 0.036(3) Uani 1 1 d . . . . .
C1 C 0.1733(13) 0.3600(10) 0.8649(8) 0.027(3) Uani 1 1 d . . . . .
C2 C 0.0824(14) 0.3980(11) 0.8238(9) 0.035(3) Uani 1 1 d . . . . .
H2 H -0.0069 0.4137 0.8522 0.042 Uiso 1 1 calc R U . . .
C3 C 0.1168(13) 0.4150(10) 0.7395(9) 0.029(3) Uani 1 1 d . . . . .
H3 H 0.0520 0.4417 0.7102 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2521(11) 0.3911(9) 0.6989(8) 0.021(2) Uani 1 1 d . . . . .
C5 C 0.3442(14) 0.3507(9) 0.7432(9) 0.030(3) Uani 1 1 d . . . . .
H5 H 0.4342 0.3341 0.7164 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3033(15) 0.3351(9) 0.8266(9) 0.032(3) Uani 1 1 d . . . . .
H6 H 0.3648 0.3074 0.8569 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2942(12) 0.4171(8) 0.6134(8) 0.022(2) Uani 1 1 d . . . . .
C8 C 0.4613(13) 0.4627(9) 0.6084(8) 0.024(2) Uani 1 1 d . . . . .
H8 H 0.5441 0.4724 0.6566 0.029 Uiso 1 1 calc R U . . .
C9 C 0.1791(12) 0.4001(9) 0.5405(8) 0.022(2) Uani 1 1 d . . . . .
H9 H 0.0673 0.3659 0.5406 0.027 Uiso 1 1 calc R U . . .
C10 C 0.5015(11) 0.4929(9) 0.5308(8) 0.017(2) Uani 1 1 d . . . . .
C11 C 0.6645(11) 0.5488(9) 0.5179(8) 0.019(2) Uani 1 1 d . . . . .
C12 C 0.8052(13) 0.5700(10) 0.5780(8) 0.027(2) Uani 1 1 d . . . . .
H12 H 0.8012 0.5472 0.6300 0.032 Uiso 1 1 calc R U . . .
C13 C 0.9531(14) 0.6264(11) 0.5585(11) 0.037(3) Uani 1 1 d . . . . .
H13 H 1.0522 0.6436 0.5984 0.045 Uiso 1 1 calc R U . . .
C14 C 0.9551(14) 0.6569(10) 0.4821(8) 0.031(3) Uani 1 1 d . . . . .
H14 H 1.0549 0.6960 0.4688 0.037 Uiso 1 1 calc R U . . .
C15 C 0.8090(12) 0.6297(10) 0.4245(8) 0.027(3) Uani 1 1 d . . . . .
H15 H 0.8120 0.6474 0.3695 0.033 Uiso 1 1 calc R U . . .
C16 C 0.2256(12) 0.4331(9) 0.4652(8) 0.021(2) Uani 1 1 d . . . . .
C17 C 0.1149(13) 0.4215(9) 0.3827(8) 0.028(2) Uani 1 1 d . . . . .
C18 C -0.0563(14) 0.3631(10) 0.3595(10) 0.035(3) Uani 1 1 d . . . . .
H18 H -0.1089 0.3294 0.3998 0.041 Uiso 1 1 calc R U . . .
C19 C -0.1447(16) 0.3556(11) 0.2791(11) 0.043(3) Uani 1 1 d . . . . .
H19 H -0.2585 0.3154 0.2622 0.052 Uiso 1 1 calc R U . . .
C20 C -0.0644(15) 0.4085(13) 0.2214(10) 0.046(4) Uani 1 1 d . . . . .
H20 H -0.1229 0.4071 0.1664 0.055 Uiso 1 1 calc R U . . .
C21 C 0.1051(15) 0.4631(12) 0.2484(9) 0.040(3) Uani 1 1 d . . . . .
H21 H 0.1607 0.4962 0.2085 0.048 Uiso 1 1 calc R U . . .
C22 C 0.4455(12) 0.3262(9) 0.1991(8) 0.024(2) Uani 1 1 d . . . . .
H22 H 0.3950 0.2898 0.2380 0.029 Uiso 1 1 calc R U . . .
C23 C 0.4782(12) 0.2620(9) 0.1122(8) 0.024(2) Uani 1 1 d . . . . .
H23 H 0.4533 0.1839 0.0922 0.028 Uiso 1 1 calc R U . . .
C24 C 0.5500(13) 0.3139(9) 0.0524(8) 0.027(2) Uani 1 1 d . . . . .
H24 H 0.5734 0.2714 -0.0092 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5860(14) 0.4293(10) 0.0858(9) 0.032(3) Uani 1 1 d . . . . .
H25 H 0.6379 0.4675 0.0484 0.038 Uiso 1 1 calc R U . . .
C26 C 0.5446(11) 0.4864(9) 0.1743(8) 0.021(2) Uani 1 1 d . . . . .
C27 C 0.5664(12) 0.6071(9) 0.2153(8) 0.024(2) Uani 1 1 d . . . . .
C28 C 0.5165(12) 0.7529(9) 0.3400(8) 0.020(2) Uani 1 1 d . . . . .
C29 C 0.4543(12) 0.7851(9) 0.4340(8) 0.023(2) Uani 1 1 d . . . . .
C30 C 0.4347(12) 0.8881(10) 0.4837(8) 0.025(2) Uani 1 1 d . . . . .
H30 H 0.4531 0.9409 0.4562 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3585(14) 0.8355(10) 0.6152(8) 0.029(3) Uani 1 1 d . . . . .
H31 H 0.3251 0.8512 0.6775 0.035 Uiso 1 1 calc R U . . .
C32 C 0.3871(12) 0.9104(10) 0.5752(8) 0.026(3) Uani 1 1 d . . . . .
H32 H 0.3742 0.9803 0.6108 0.032 Uiso 1 1 calc R U . . .
C33 C 0.3803(13) 0.7352(10) 0.5612(8) 0.027(3) Uani 1 1 d . . . . .
H33 H 0.3632 0.6826 0.5889 0.033 Uiso 1 1 calc R U . . .
C34 C 0.5819(12) 0.8265(10) 0.2968(8) 0.021(2) Uani 1 1 d . . . . .
H34 H 0.5830 0.9013 0.3258 0.025 Uiso 1 1 calc R U . . .
C35 C 0.6449(11) 0.7888(9) 0.2114(8) 0.020(2) Uani 1 1 d . . . . .
C36 C 0.6371(12) 0.6767(9) 0.1702(8) 0.021(2) Uani 1 1 d . . . . .
H36 H 0.6799 0.6485 0.1119 0.025 Uiso 1 1 calc R U . . .
C37 C 0.7177(13) 0.8659(10) 0.1635(8) 0.024(2) Uani 1 1 d . . . . .
C38 C 0.6710(13) 0.9596(9) 0.1832(8) 0.024(2) Uani 1 1 d . . . . .
H38 H 0.5981 0.9750 0.2277 0.028 Uiso 1 1 calc R U . . .
C39 C 0.7332(14) 1.0300(10) 0.1366(8) 0.029(3) Uani 1 1 d . . . . .
H39 H 0.6986 1.0912 0.1465 0.035 Uiso 1 1 calc R U . . .
C40 C 0.8445(17) 1.0093(10) 0.0767(9) 0.034(3) Uani 1 1 d . . . . .
C41 C 0.8949(14) 0.9182(10) 0.0584(9) 0.032(3) Uani 1 1 d . . . . .
H41 H 0.9727 0.9057 0.0168 0.038 Uiso 1 1 calc R U . . .
C42 C 0.8293(13) 0.8461(10) 0.1021(9) 0.031(3) Uani 1 1 d . . . . .
H42 H 0.8613 0.7832 0.0897 0.037 Uiso 1 1 calc R U . . .
C43 C 0.430(2) 0.9508(12) 0.8885(11) 0.057(5) Uani 1 1 d . . . . .
H43 H 0.5282 0.9500 0.9159 0.069 Uiso 1 1 calc R U . . .
C44 C 0.143(2) 0.8623(14) 0.8281(11) 0.053(4) Uani 1 1 d . . . . .
H44 H 0.0440 0.8014 0.8130 0.063 Uiso 1 1 calc R U . . .
C45 C 0.147(3) 0.9583(17) 0.8105(13) 0.075(6) Uani 1 1 d . . . . .
H45 H 0.0514 0.9633 0.7842 0.091 Uiso 1 1 calc R U . . .
C46 C 0.304(3) 1.0461(12) 0.8352(12) 0.060(5) Uani 1 1 d . . . . .
H46 H 0.3124 1.1109 0.8250 0.072 Uiso 1 1 calc R U . . .
C47 C 0.434(4) 1.0382(16) 0.8714(16) 0.090(7) Uani 1 1 d . . . . .
H47 H 0.5350 1.0973 0.8859 0.108 Uiso 1 1 calc R U . . .
C48 C 0.2877(15) 0.8606(11) 0.8677(9) 0.035(3) Uani 1 1 d . . . . .
C49 C 0.4071(12) 0.7257(10) 0.8822(9) 0.029(3) Uani 1 1 d . . . . .
C50 C 0.4028(12) 0.6565(10) 0.9255(8) 0.027(3) Uani 1 1 d . . . . .
H50 H 0.3152 0.6387 0.9586 0.032 Uiso 1 1 calc R U . . .
C51 C 0.5214(12) 0.6106(10) 0.9233(9) 0.028(3) Uani 1 1 d . . . . .
H51 H 0.5145 0.5617 0.9542 0.034 Uiso 1 1 calc R U . . .
C52 C 0.6583(13) 0.7070(11) 0.8298(8) 0.030(3) Uani 1 1 d . . . . .
H52 H 0.7485 0.7266 0.7992 0.036 Uiso 1 1 calc R U . . .
C53 C 0.5382(14) 0.7478(11) 0.8286(9) 0.035(3) Uani 1 1 d . . . . .
H53 H 0.5395 0.7910 0.7926 0.042 Uiso 1 1 calc R U . . .
C54 C 0.6506(12) 0.6359(10) 0.8760(8) 0.025(2) Uani 1 1 d . . . . .
C55 C 0.3235(15) 0.1406(10) 0.4115(9) 0.032(3) Uani 1 1 d . . . . .
C56 C 0.3078(16) 0.1280(10) 0.4959(10) 0.040(3) Uani 1 1 d . . . . .
H56 H 0.3988 0.1347 0.5365 0.048 Uiso 1 1 calc R U . . .
C57 C 0.1549(15) 0.1049(11) 0.5212(10) 0.041(3) Uani 1 1 d . . . . .
H57 H 0.1398 0.0944 0.5795 0.050 Uiso 1 1 calc R U . . .
C58 C 0.0245(14) 0.0972(10) 0.4624(10) 0.037(3) Uani 1 1 d . . . . .
C59 C 0.0417(16) 0.1135(11) 0.3760(11) 0.043(3) Uani 1 1 d . . . . .
H59 H -0.0483 0.1092 0.3362 0.051 Uiso 1 1 calc R U . . .
C60 C 0.1969(17) 0.1362(10) 0.3507(9) 0.039(3) Uani 1 1 d . . . . .
H60 H 0.2151 0.1484 0.2933 0.047 Uiso 1 1 calc R U . . .
C61 C -0.1579(19) 0.0385(13) 0.5663(16) 0.069(6) Uani 1 1 d . . . . .
C62 C -0.1538(17) -0.0670(14) 0.5515(14) 0.060(5) Uani 1 1 d . . . . .
H62 H -0.1286 -0.1138 0.4925 0.071 Uiso 1 1 calc R U . . .
C63 C -0.1892(19) -0.1006(17) 0.6289(13) 0.065(5) Uani 1 1 d . . . . .
H63 H -0.1894 -0.1719 0.6216 0.078 Uiso 1 1 calc R U . . .
C64 C -0.2239(19) -0.0291(18) 0.7164(16) 0.085(7) Uani 1 1 d . . . . .
H64 H -0.2516 -0.0535 0.7666 0.102 Uiso 1 1 calc R U . . .
C65 C -0.2178(19) 0.0761(14) 0.7293(12) 0.060(5) Uani 1 1 d . . . . .
H65 H -0.2300 0.1286 0.7900 0.072 Uiso 1 1 calc R U . . .
C66 C -0.1915(17) 0.1032(15) 0.6442(13) 0.076(6) Uani 1 1 d . . . . .
H66 H -0.1998 0.1711 0.6477 0.091 Uiso 1 1 calc R U . . .
C67 C 1.0956(18) 0.6564(12) 0.1367(12) 0.054(4) Uani 1 1 d . . . . .
H67A H 1.1934 0.6364 0.1319 0.081 Uiso 1 1 calc R U . . .
H67B H 1.0423 0.6372 0.0706 0.081 Uiso 1 1 calc R U . . .
H67C H 1.0209 0.6149 0.1670 0.081 Uiso 1 1 calc R U . . .
C68 C 1.2334(15) 0.8485(11) 0.1534(10) 0.039(3) Uani 1 1 d . . . . .
H68A H 1.1652 0.8374 0.0948 0.059 Uiso 1 1 calc R U . . .
H68B H 1.3292 0.8291 0.1346 0.059 Uiso 1 1 calc R U . . .
H68C H 1.2680 0.9272 0.2014 0.059 Uiso 1 1 calc R U . . .
C69 C 1.0987(15) 0.8202(13) 0.2845(10) 0.046(4) Uani 1 1 d . . . . .
H69 H 1.1304 0.8995 0.3178 0.055 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
Br1 C1 1.918(10) . ?
Br2 C40 1.904(11) . ?
Co1 N2 1.972(8) . ?
Co1 N5 2.020(9) . ?
Co1 N3 2.052(10) . ?
Co1 N1 2.058(9) . ?
Co1 N4 2.164(9) . ?
Co1 N6 2.173(9) . ?
S1 O5 1.449(10) . ?
S1 O4 1.455(9) . ?
S1 O3 1.457(8) . ?
S1 C54 1.776(12) . ?
S2 O8 1.448(10) . ?
S2 O7 1.462(9) . ?
S2 O6 1.482(9) . ?
S2 C55 1.824(12) . ?
O1 H1A 0.8499 . ?
O1 H1B 0.8499 . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8500 . ?
O9 C69 1.244(15) . ?
N1 C21 1.328(15) . ?
N1 C17 1.358(14) . ?
N2 C16 1.334(12) . ?
N2 C10 1.351(13) . ?
N3 C15 1.332(13) . ?
N3 C11 1.371(13) . ?
N4 C22 1.322(14) . ?
N4 C26 1.378(13) . ?
N5 C27 1.317(14) . ?
N5 C28 1.355(14) . ?
N6 C33 1.339(13) . ?
N6 C29 1.369(13) . ?
N7 C48 1.381(16) . ?
N7 C49 1.399(16) . ?
N7 H1N7 1.0281 . ?
N8 C58 1.373(16) . ?
N8 C61 1.49(2) . ?
N8 H1N8 0.8158 . ?
N9 C69 1.329(17) . ?
N9 C68 1.456(13) . ?
N9 C67 1.462(18) . ?
C1 C2 1.339(18) . ?
C1 C6 1.375(17) . ?
C2 C3 1.401(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.425(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(16) . ?
C4 C7 1.491(13) . ?
C5 C6 1.393(15) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.364(16) . ?
C7 C8 1.426(14) . ?
C8 C10 1.406(14) . ?
C8 H8 0.9500 . ?
C9 C16 1.404(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.461(13) . ?
C11 C12 1.390(14) . ?
C12 C13 1.399(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(16) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.477(16) . ?
C17 C18 1.425(15) . ?
C18 C19 1.366(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.42(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.407(17) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.357(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(16) . ?
C25 H25 0.9500 . ?
C26 C27 1.482(15) . ?
C27 C36 1.394(14) . ?
C28 C34 1.404(14) . ?
C28 C29 1.480(15) . ?
C29 C30 1.395(16) . ?
C30 C32 1.391(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.358(16) . ?
C31 C33 1.384(17) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.386(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.405(15) . ?
C35 C37 1.509(13) . ?
C36 H36 0.9500 . ?
C37 C42 1.383(16) . ?
C37 C38 1.408(16) . ?
C38 C39 1.404(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.369(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(18) . ?
C41 C42 1.395(16) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C47 1.33(3) . ?
C43 C48 1.386(18) . ?
C43 H43 0.9500 . ?
C44 C48 1.40(2) . ?
C44 C45 1.45(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.44(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.31(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C49 C50 1.349(16) . ?
C49 C53 1.450(14) . ?
C50 C51 1.378(17) . ?
C50 H50 0.9500 . ?
C51 C54 1.384(14) . ?
C51 H51 0.9500 . ?
C52 C53 1.349(18) . ?
C52 C54 1.400(16) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C55 C56 1.351(17) . ?
C55 C60 1.390(18) . ?
C56 C57 1.384(18) . ?
C56 H56 0.9500 . ?
C57 C58 1.378(18) . ?
C57 H57 0.9500 . ?
C58 C59 1.407(18) . ?
C59 C60 1.402(19) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.27(2) . ?
C61 C62 1.40(2) . ?
C62 C63 1.42(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.41(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.38(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.47(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 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 N5 170.9(4) . . ?
N2 Co1 N3 78.3(3) . . ?
N5 Co1 N3 98.4(4) . . ?
N2 Co1 N1 78.7(4) . . ?
N5 Co1 N1 105.4(4) . . ?
N3 Co1 N1 155.9(4) . . ?
N2 Co1 N4 111.8(4) . . ?
N5 Co1 N4 76.5(4) . . ?
N3 Co1 N4 91.7(4) . . ?
N1 Co1 N4 90.6(3) . . ?
N2 Co1 N6 94.0(3) . . ?
N5 Co1 N6 77.8(4) . . ?
N3 Co1 N6 94.2(4) . . ?
N1 Co1 N6 94.1(4) . . ?
N4 Co1 N6 154.2(3) . . ?
O5 S1 O4 112.1(6) . . ?
O5 S1 O3 113.8(6) . . ?
O4 S1 O3 112.5(5) . . ?
O5 S1 C54 105.6(6) . . ?
O4 S1 C54 106.2(6) . . ?
O3 S1 C54 105.8(5) . . ?
O8 S2 O7 112.9(5) . . ?
O8 S2 O6 115.4(6) . . ?
O7 S2 O6 109.1(6) . . ?
O8 S2 C55 107.0(6) . . ?
O7 S2 C55 103.9(5) . . ?
O6 S2 C55 107.7(5) . . ?
H1A O1 H1B 112.6 . . ?
H2A O2 H2B 106.6 . . ?
C21 N1 C17 118.8(10) . . ?
C21 N1 Co1 126.3(8) . . ?
C17 N1 Co1 114.8(7) . . ?
C16 N2 C10 121.8(9) . . ?
C16 N2 Co1 118.3(7) . . ?
C10 N2 Co1 118.9(6) . . ?
C15 N3 C11 116.7(10) . . ?
C15 N3 Co1 127.7(8) . . ?
C11 N3 Co1 115.5(7) . . ?
C22 N4 C26 116.9(9) . . ?
C22 N4 Co1 129.1(7) . . ?
C26 N4 Co1 113.9(7) . . ?
C27 N5 C28 120.9(9) . . ?
C27 N5 Co1 119.9(8) . . ?
C28 N5 Co1 118.7(7) . . ?
C33 N6 C29 118.0(10) . . ?
C33 N6 Co1 129.0(7) . . ?
C29 N6 Co1 112.9(7) . . ?
C48 N7 C49 127.1(9) . . ?
C48 N7 H1N7 113.4 . . ?
C49 N7 H1N7 119.4 . . ?
C58 N8 C61 117.6(13) . . ?
C58 N8 H1N8 126.4 . . ?
C61 N8 H1N8 97.4 . . ?
C69 N9 C68 121.2(12) . . ?
C69 N9 C67 123.7(11) . . ?
C68 N9 C67 115.1(11) . . ?
C2 C1 C6 122.0(10) . . ?
C2 C1 Br1 119.8(9) . . ?
C6 C1 Br1 118.1(9) . . ?
C1 C2 C3 121.1(11) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 118.0(11) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C5 C4 C3 119.6(10) . . ?
C5 C4 C7 123.0(9) . . ?
C3 C4 C7 117.4(10) . . ?
C6 C5 C4 119.7(11) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C1 C6 C5 119.6(11) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C9 C7 C8 118.8(10) . . ?
C9 C7 C4 122.6(9) . . ?
C8 C7 C4 118.6(10) . . ?
C10 C8 C7 118.8(10) . . ?
C10 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C7 C9 C16 120.1(9) . . ?
C7 C9 H9 119.9 . . ?
C16 C9 H9 119.9 . . ?
N2 C10 C8 119.9(9) . . ?
N2 C10 C11 113.4(8) . . ?
C8 C10 C11 126.6(9) . . ?
N3 C11 C12 123.5(9) . . ?
N3 C11 C10 113.3(9) . . ?
C12 C11 C10 123.2(9) . . ?
C11 C12 C13 117.1(11) . . ?
C11 C12 H12 121.4 . . ?
C13 C12 H12 121.4 . . ?
C14 C13 C12 120.1(11) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 118.7(10) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 123.8(10) . . ?
N3 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
N2 C16 C9 120.5(10) . . ?
N2 C16 C17 113.4(9) . . ?
C9 C16 C17 126.1(9) . . ?
N1 C17 C18 121.0(11) . . ?
N1 C17 C16 113.5(9) . . ?
C18 C17 C16 125.5(10) . . ?
C19 C18 C17 119.8(12) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.1(12) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 117.5(13) . . ?
C21 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
N1 C21 C20 123.7(13) . . ?
N1 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
N4 C22 C23 124.9(10) . . ?
N4 C22 H22 117.5 . . ?
C23 C22 H22 117.5 . . ?
C22 C23 C24 118.5(10) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 118.5(11) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C26 C25 C24 118.4(10) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
N4 C26 C25 122.6(10) . . ?
N4 C26 C27 113.3(9) . . ?
C25 C26 C27 124.1(9) . . ?
N5 C27 C36 121.2(11) . . ?
N5 C27 C26 115.3(9) . . ?
C36 C27 C26 123.5(10) . . ?
N5 C28 C34 120.8(10) . . ?
N5 C28 C29 115.0(9) . . ?
C34 C28 C29 124.2(10) . . ?
N6 C29 C30 121.4(10) . . ?
N6 C29 C28 114.8(10) . . ?
C30 C29 C28 123.7(10) . . ?
C32 C30 C29 117.4(11) . . ?
C32 C30 H30 121.3 . . ?
C29 C30 H30 121.3 . . ?
C32 C31 C33 116.9(10) . . ?
C32 C31 H31 121.5 . . ?
C33 C31 H31 121.5 . . ?
C31 C32 C30 122.2(12) . . ?
C31 C32 H32 118.9 . . ?
C30 C32 H32 118.9 . . ?
N6 C33 C31 124.1(10) . . ?
N6 C33 H33 118.0 . . ?
C31 C33 H33 118.0 . . ?
C35 C34 C28 119.2(10) . . ?
C35 C34 H34 120.4 . . ?
C28 C34 H34 120.4 . . ?
C34 C35 C36 118.1(9) . . ?
C34 C35 C37 120.7(9) . . ?
C36 C35 C37 121.2(9) . . ?
C27 C36 C35 119.7(10) . . ?
C27 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C42 C37 C38 120.4(10) . . ?
C42 C37 C35 120.9(10) . . ?
C38 C37 C35 118.7(9) . . ?
C39 C38 C37 119.4(10) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C40 C39 C38 119.2(12) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C39 C40 C41 121.9(11) . . ?
C39 C40 Br2 119.2(9) . . ?
C41 C40 Br2 118.9(9) . . ?
C42 C41 C40 118.9(11) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C37 C42 C41 120.1(12) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C47 C43 C48 122(2) . . ?
C47 C43 H43 119.0 . . ?
C48 C43 H43 119.0 . . ?
C48 C44 C45 119.1(16) . . ?
C48 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C46 C45 C44 116.1(17) . . ?
C46 C45 H45 121.9 . . ?
C44 C45 H45 121.9 . . ?
C47 C46 C45 121.3(17) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C43 123(2) . . ?
C46 C47 H47 118.7 . . ?
C43 C47 H47 118.7 . . ?
N7 C48 C43 122.9(14) . . ?
N7 C48 C44 118.2(12) . . ?
C43 C48 C44 118.9(14) . . ?
C50 C49 N7 120.6(9) . . ?
C50 C49 C53 118.0(11) . . ?
N7 C49 C53 121.3(11) . . ?
C49 C50 C51 122.1(10) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 H50 118.9 . . ?
C50 C51 C54 119.8(10) . . ?
C50 C51 H51 120.1 . . ?
C54 C51 H51 120.1 . . ?
C53 C52 C54 120.3(10) . . ?
C53 C52 H52 119.8 . . ?
C54 C52 H52 119.8 . . ?
C52 C53 C49 120.0(11) . . ?
C52 C53 H53 120.0 . . ?
C49 C53 H53 120.0 . . ?
C51 C54 C52 119.5(11) . . ?
C51 C54 S1 121.2(9) . . ?
C52 C54 S1 119.2(8) . . ?
C56 C55 C60 124.0(12) . . ?
C56 C55 S2 117.8(10) . . ?
C60 C55 S2 118.2(9) . . ?
C55 C56 C57 117.8(13) . . ?
C55 C56 H56 121.1 . . ?
C57 C56 H56 121.1 . . ?
C58 C57 C56 120.5(12) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
N8 C58 C57 122.4(12) . . ?
N8 C58 C59 116.0(12) . . ?
C57 C58 C59 121.6(11) . . ?
C60 C59 C58 117.4(12) . . ?
C60 C59 H59 121.3 . . ?
C58 C59 H59 121.3 . . ?
C55 C60 C59 118.6(11) . . ?
C55 C60 H60 120.7 . . ?
C59 C60 H60 120.7 . . ?
C66 C61 C62 123(2) . . ?
C66 C61 N8 119.1(18) . . ?
C62 C61 N8 117.6(16) . . ?
C61 C62 C63 116.9(18) . . ?
C61 C62 H62 121.5 . . ?
C63 C62 H62 121.5 . . ?
C64 C63 C62 120.6(19) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C65 C64 C63 120.1(18) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 116.6(16) . . ?
C64 C65 H65 121.7 . . ?
C66 C65 H65 121.7 . . ?
C61 C66 C65 122(2) . . ?
C61 C66 H66 118.9 . . ?
C65 C66 H66 118.9 . . ?
N9 C67 H67A 109.5 . . ?
N9 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N9 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N9 C68 H68A 109.5 . . ?
N9 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N9 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O9 C69 N9 123.8(15) . . ?
O9 C69 H69 118.1 . . ?
N9 C69 H69 118.1 . . ?

_refine_diff_density_max         1.018
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.119


# start Validation Reply Form
_vrf_PLAT415_1-100K              
;
PROBLEM: Short Inter D-H..H-X  
RESPONSE: This level B alert is related to the hydrogen atoms of lattice water 
molecule.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power. We have used two methods 
to add the hydrogen atoms of the water molecules, including DIF-Fourier maps 
and HADD instructions. The current results using HADD instructions are the best.
;
# start Validation Reply Form
_vrf_PLAT420_1-100K              
;
PROBLEM: D-H Without Acceptor 
RESPONSE: These level B alerts are related to the hydrogen atoms of lattice water 
molecules.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power. We have used two methods 
to add the hydrogen atoms of the water molecules, including DIF-Fourier maps 
and HADD instructions. The current results using HADD instructions are the best.
;
# start Validation Reply Form
_vrf_PLAT341_1-100K              
;
PROBLEM: Low Bond Precision on  C-C Bonds  
RESPONSE: There is no such problem of the same crystal resolved under 300 K. 
Since they are same crystal measured at different temperature, the present 
bond-precision is enough to resolve the crystal rightly. 
;
# start Validation Reply Form
_vrf_PLAT915_1-100K              
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage
RESPONSE: This ALERT level B reflects that it's difficult to determin the 
absolute structure of this crystal based the present data. 
However, we don't concern about the absolute structre but the 
magnetic properties of this complex. 
And the present refinement result is sufficient for the study of 
the structure-property relationship.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_1-300K
_database_code_depnum_ccdc_archive 'CCDC 1816023'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H59 Br2 Co N9 O9 S2'
_chemical_formula_weight         1441.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.933(10)
_cell_length_b                   14.009(16)
_cell_length_c                   15.070(16)
_cell_angle_alpha                113.024(14)
_cell_angle_beta                 91.175(16)
_cell_angle_gamma                108.218(15)
_cell_volume                     1626(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4881
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.08

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             737
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.622
_shelx_estimated_absorpt_T_min   0.529
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5290
_exptl_absorpt_correction_T_max  0.8292
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12901
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.433
_diffrn_reflns_theta_max         26.730
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9175
_reflns_number_gt                6882
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.994

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+0.7629P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.099(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9175
_refine_ls_number_parameters     832
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1365
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Br1 Br 0.12514(13) 0.34243(10) 0.98245(8) 0.0903(4) Uani 1 1 d . . . . .
Br2 Br 0.93429(18) 1.10550(11) 0.01775(10) 0.1166(6) Uani 1 1 d . . . . .
Co1 Co 0.43951(9) 0.55029(7) 0.37065(6) 0.0352(2) Uani 1 1 d . . . . .
S1 S 0.8083(2) 0.58394(18) 0.87340(15) 0.0504(5) Uani 1 1 d . . . . .
S2 S 0.5208(3) 0.17016(18) 0.37573(18) 0.0561(6) Uani 1 1 d . . . . .
O1 O 0.6423(13) 0.2865(9) 0.8323(10) 0.146(4) Uani 1 1 d . . . . .
H1A H 0.6375 0.2215 0.7948 0.175 Uiso 1 1 d R U . . .
H1B H 0.7244 0.3361 0.8302 0.175 Uiso 1 1 d R U . . .
O2 O 0.731(2) 0.3119(10) 0.6249(13) 0.311(15) Uani 1 1 d . . . . .
H2C H 0.8086 0.3335 0.6697 0.374 Uiso 1 1 d R U . . .
H2D H 0.6442 0.2937 0.6459 0.374 Uiso 1 1 d R U . . .
O3 O 0.7733(8) 0.5253(7) 0.9350(5) 0.076(2) Uani 1 1 d . . . . .
O4 O 0.9552(7) 0.6763(7) 0.9138(7) 0.092(2) Uani 1 1 d . . . . .
O5 O 0.8012(11) 0.5139(8) 0.7732(5) 0.102(3) Uani 1 1 d . . . . .
O6 O 0.6123(8) 0.2834(6) 0.4413(6) 0.099(3) Uani 1 1 d . . . . .
O7 O 0.5830(6) 0.0931(5) 0.3935(4) 0.0615(16) Uani 1 1 d . . . . .
O8 O 0.5024(8) 0.1512(6) 0.2740(5) 0.076(2) Uani 1 1 d . . . . .
O9 O 1.0206(16) 0.7562(12) 0.3226(9) 0.175(6) Uani 1 1 d . . . . .
N1 N 0.1878(6) 0.4651(5) 0.3276(4) 0.0425(15) Uani 1 1 d . . . . .
N2 N 0.3805(6) 0.4774(5) 0.4648(4) 0.0344(13) Uani 1 1 d . . . . .
N3 N 0.6657(6) 0.5768(5) 0.4447(4) 0.0413(14) Uani 1 1 d . . . . .
N4 N 0.4822(7) 0.4410(5) 0.2339(4) 0.0407(14) Uani 1 1 d . . . . .
N5 N 0.5100(7) 0.6484(5) 0.2968(4) 0.0357(14) Uani 1 1 d . . . . .
N6 N 0.4227(6) 0.7079(5) 0.4687(4) 0.0380(14) Uani 1 1 d . . . . .
N7 N 0.2887(9) 0.7674(8) 0.8784(7) 0.077(3) Uani 1 1 d . . . . .
H1N7 H 0.2015 0.7333 0.8876 0.092 Uiso 1 1 d R U . . .
N8 N -0.1275(8) 0.0704(8) 0.4868(7) 0.081(3) Uani 1 1 d . . . . .
H1N8 H -0.1843 0.1131 0.4769 0.098 Uiso 1 1 d R U . . .
N9 N 1.1381(9) 0.7725(7) 0.1971(7) 0.071(2) Uani 1 1 d . . . . .
C1 C 0.1718(11) 0.3605(8) 0.8658(6) 0.057(2) Uani 1 1 d . . . . .
C2 C 0.0799(10) 0.3988(8) 0.8249(6) 0.061(3) Uani 1 1 d . . . . .
H2 H -0.0076 0.4129 0.8521 0.073 Uiso 1 1 calc R U . . .
C3 C 0.1175(9) 0.4166(7) 0.7421(6) 0.051(2) Uani 1 1 d . . . . .
H3 H 0.0559 0.4432 0.7138 0.061 Uiso 1 1 calc R U . . .
C4 C 0.2501(8) 0.3939(6) 0.7018(5) 0.0421(17) Uani 1 1 d . . . . .
C5 C 0.3408(9) 0.3508(7) 0.7434(6) 0.0470(18) Uani 1 1 d . . . . .
H5 H 0.4260 0.3331 0.7158 0.056 Uiso 1 1 calc R U . . .
C6 C 0.2995(10) 0.3355(7) 0.8264(6) 0.057(2) Uani 1 1 d . . . . .
H6 H 0.3585 0.3082 0.8556 0.068 Uiso 1 1 calc R U . . .
C7 C 0.2961(8) 0.4180(6) 0.6165(5) 0.0384(16) Uani 1 1 d . . . . .
C8 C 0.4557(8) 0.4632(6) 0.6102(5) 0.0397(17) Uani 1 1 d . . . . .
H8 H 0.5357 0.4733 0.6569 0.048 Uiso 1 1 calc R U . . .
C9 C 0.1807(8) 0.4003(6) 0.5436(5) 0.0409(17) Uani 1 1 d . . . . .
H9 H 0.0731 0.3681 0.5451 0.049 Uiso 1 1 calc R U . . .
C10 C 0.4953(8) 0.4931(6) 0.5338(5) 0.0351(16) Uani 1 1 d . . . . .
C11 C 0.6594(8) 0.5476(6) 0.5203(5) 0.0355(15) Uani 1 1 d . . . . .
C12 C 0.7949(8) 0.5681(7) 0.5796(5) 0.0457(18) Uani 1 1 d . . . . .
H12 H 0.7878 0.5468 0.6311 0.055 Uiso 1 1 calc R U . . .
C13 C 0.9430(9) 0.6212(8) 0.5615(7) 0.058(2) Uani 1 1 d . . . . .
H13 H 1.0363 0.6369 0.6013 0.070 Uiso 1 1 calc R U . . .
C14 C 0.9498(9) 0.6504(8) 0.4833(7) 0.059(2) Uani 1 1 d . . . . .
H14 H 1.0473 0.6853 0.4692 0.070 Uiso 1 1 calc R U . . .
C15 C 0.8090(8) 0.6265(7) 0.4275(6) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.8133 0.6459 0.3749 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2265(7) 0.4310(6) 0.4678(5) 0.0374(16) Uani 1 1 d . . . . .
C17 C 0.1165(8) 0.4183(6) 0.3858(5) 0.0381(16) Uani 1 1 d . . . . .
C18 C -0.0499(8) 0.3606(7) 0.3661(6) 0.051(2) Uani 1 1 d . . . . .
H18 H -0.0978 0.3290 0.4070 0.062 Uiso 1 1 calc R U . . .
C19 C -0.1407(9) 0.3511(8) 0.2866(7) 0.059(2) Uani 1 1 d . . . . .
H19 H -0.2505 0.3136 0.2732 0.071 Uiso 1 1 calc R U . . .
C20 C -0.0648(10) 0.3990(9) 0.2259(7) 0.068(3) Uani 1 1 d . . . . .
H20 H -0.1228 0.3933 0.1710 0.082 Uiso 1 1 calc R U . . .
C21 C 0.0966(9) 0.4544(8) 0.2496(6) 0.060(2) Uani 1 1 d . . . . .
H21 H 0.1463 0.4866 0.2095 0.072 Uiso 1 1 calc R U . . .
C22 C 0.4561(9) 0.3356(7) 0.2035(6) 0.051(2) Uani 1 1 d . . . . .
H22 H 0.4119 0.3018 0.2438 0.061 Uiso 1 1 calc R U . . .
C23 C 0.4891(11) 0.2707(7) 0.1166(6) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.4657 0.1954 0.0979 0.067 Uiso 1 1 calc R U . . .
C24 C 0.5583(11) 0.3213(7) 0.0573(6) 0.056(2) Uani 1 1 d . . . . .
H24 H 0.5828 0.2803 -0.0022 0.068 Uiso 1 1 calc R U . . .
C25 C 0.5906(9) 0.4341(7) 0.0885(5) 0.0450(18) Uani 1 1 d . . . . .
H25 H 0.6405 0.4707 0.0515 0.054 Uiso 1 1 calc R U . . .
C26 C 0.5470(8) 0.4905(6) 0.1754(5) 0.0377(16) Uani 1 1 d . . . . .
C27 C 0.5671(7) 0.6101(6) 0.2139(5) 0.0353(15) Uani 1 1 d . . . . .
C28 C 0.5184(8) 0.7536(6) 0.3378(5) 0.0361(16) Uani 1 1 d . . . . .
C29 C 0.4552(8) 0.7849(6) 0.4328(5) 0.0376(16) Uani 1 1 d . . . . .
C30 C 0.4382(10) 0.8862(7) 0.4827(6) 0.052(2) Uani 1 1 d . . . . .
H30 H 0.4615 0.9382 0.4564 0.062 Uiso 1 1 calc R U . . .
C31 C 0.3570(9) 0.8327(7) 0.6094(6) 0.049(2) Uani 1 1 d . . . . .
H31 H 0.3264 0.8475 0.6706 0.059 Uiso 1 1 calc R U . . .
C32 C 0.3859(10) 0.9100(8) 0.5725(7) 0.062(3) Uani 1 1 d . . . . .
H32 H 0.3710 0.9770 0.6064 0.074 Uiso 1 1 calc R U . . .
C33 C 0.3734(8) 0.7324(7) 0.5555(5) 0.0462(19) Uani 1 1 d . . . . .
H33 H 0.3491 0.6793 0.5806 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5829(8) 0.8260(6) 0.2954(5) 0.0375(16) Uani 1 1 d . . . . .
H34 H 0.5842 0.8984 0.3239 0.045 Uiso 1 1 calc R U . . .
C35 C 0.6456(8) 0.7889(6) 0.2098(5) 0.0387(17) Uani 1 1 d . . . . .
C36 C 0.6374(8) 0.6798(6) 0.1695(5) 0.0378(16) Uani 1 1 d . . . . .
H36 H 0.6790 0.6529 0.1125 0.045 Uiso 1 1 calc R U . . .
C37 C 0.7176(8) 0.8654(6) 0.1631(5) 0.0378(16) Uani 1 1 d . . . . .
C38 C 0.6717(9) 0.9569(7) 0.1804(6) 0.049(2) Uani 1 1 d . . . . .
H38 H 0.5972 0.9702 0.2215 0.059 Uiso 1 1 calc R U . . .
C39 C 0.7359(11) 1.0283(7) 0.1369(6) 0.060(2) Uani 1 1 d . . . . .
H39 H 0.7045 1.0887 0.1476 0.072 Uiso 1 1 calc R U . . .
C40 C 0.8473(12) 1.0072(7) 0.0777(7) 0.065(3) Uani 1 1 d . . . . .
C41 C 0.8943(11) 0.9180(7) 0.0589(7) 0.063(3) Uani 1 1 d . . . . .
H41 H 0.9696 0.9058 0.0183 0.075 Uiso 1 1 calc R U . . .
C42 C 0.8282(10) 0.8463(7) 0.1013(7) 0.056(2) Uani 1 1 d . . . . .
H42 H 0.8581 0.7848 0.0883 0.068 Uiso 1 1 calc R U . . .
C43 C 0.4342(13) 0.9517(9) 0.8898(8) 0.074(3) Uani 1 1 d . . . . .
H43 H 0.5288 0.9517 0.9167 0.089 Uiso 1 1 calc R U . . .
C44 C 0.1523(14) 0.8670(11) 0.8296(8) 0.083(3) Uani 1 1 d . . . . .
H44 H 0.0570 0.8082 0.8151 0.100 Uiso 1 1 calc R U . . .
C45 C 0.153(2) 0.9578(15) 0.8148(10) 0.102(4) Uani 1 1 d . . . . .
H45 H 0.0587 0.9604 0.7898 0.122 Uiso 1 1 calc R U . . .
C46 C 0.295(3) 1.0454(14) 0.8374(13) 0.126(6) Uani 1 1 d . . . . .
H46 H 0.2970 1.1079 0.8286 0.151 Uiso 1 1 calc R U . . .
C47 C 0.430(2) 1.0399(11) 0.8723(11) 0.114(5) Uani 1 1 d . . . . .
H47 H 0.5249 1.0986 0.8851 0.137 Uiso 1 1 calc R U . . .
C48 C 0.2919(10) 0.8620(8) 0.8658(6) 0.059(2) Uani 1 1 d . . . . .
C49 C 0.4107(9) 0.7264(7) 0.8770(6) 0.053(2) Uani 1 1 d . . . . .
C50 C 0.4061(9) 0.6558(7) 0.9216(6) 0.053(2) Uani 1 1 d . . . . .
H50 H 0.3217 0.6386 0.9543 0.063 Uiso 1 1 calc R U . . .
C51 C 0.5227(9) 0.6109(7) 0.9186(6) 0.049(2) Uani 1 1 d . . . . .
H51 H 0.5140 0.5611 0.9463 0.059 Uiso 1 1 calc R U . . .
C52 C 0.6616(10) 0.7081(8) 0.8284(6) 0.055(2) Uani 1 1 d . . . . .
H52 H 0.7483 0.7260 0.7974 0.066 Uiso 1 1 calc R U . . .
C53 C 0.5421(10) 0.7503(8) 0.8279(7) 0.060(2) Uani 1 1 d . . . . .
H53 H 0.5473 0.7952 0.7952 0.072 Uiso 1 1 calc R U . . .
C54 C 0.6535(9) 0.6394(7) 0.8743(6) 0.0449(18) Uani 1 1 d . . . . .
C55 C 0.3255(9) 0.1409(7) 0.4087(6) 0.049(2) Uani 1 1 d . . . . .
C56 C 0.3078(9) 0.1259(7) 0.4932(7) 0.053(2) Uani 1 1 d . . . . .
H56 H 0.3950 0.1313 0.5321 0.064 Uiso 1 1 calc R U . . .
C57 C 0.1562(10) 0.1024(8) 0.5193(7) 0.057(2) Uani 1 1 d . . . . .
H57 H 0.1421 0.0920 0.5763 0.069 Uiso 1 1 calc R U . . .
C58 C 0.0251(9) 0.0941(7) 0.4611(7) 0.055(2) Uani 1 1 d . . . . .
C59 C 0.0459(11) 0.1134(8) 0.3774(7) 0.063(2) Uani 1 1 d . . . . .
H59 H -0.0401 0.1114 0.3399 0.075 Uiso 1 1 calc R U . . .
C60 C 0.1962(10) 0.1357(7) 0.3506(7) 0.060(2) Uani 1 1 d . . . . .
H60 H 0.2111 0.1472 0.2942 0.073 Uiso 1 1 calc R U . . .
C61 C -0.1580(10) 0.0366(9) 0.5650(9) 0.072(3) Uani 1 1 d . . . . .
C62 C -0.1545(11) -0.0661(9) 0.5531(9) 0.075(3) Uani 1 1 d . . . . .
H62 H -0.1291 -0.1120 0.4964 0.090 Uiso 1 1 calc R U . . .
C63 C -0.1895(14) -0.0971(11) 0.6276(11) 0.093(4) Uani 1 1 d . . . . .
H63 H -0.1902 -0.1665 0.6197 0.112 Uiso 1 1 calc R U . . .
C64 C -0.2239(14) -0.0314(14) 0.7133(13) 0.117(5) Uani 1 1 d . . . . .
H64 H -0.2461 -0.0559 0.7624 0.141 Uiso 1 1 calc R U . . .
C65 C -0.2253(17) 0.0712(13) 0.7264(11) 0.113(5) Uani 1 1 d . . . . .
H65 H -0.2467 0.1178 0.7844 0.136 Uiso 1 1 calc R U . . .
C66 C -0.1932(14) 0.1037(10) 0.6483(10) 0.098(4) Uani 1 1 d . . . . .
H66 H -0.1963 0.1717 0.6545 0.118 Uiso 1 1 calc R U . . .
C67 C 1.097(2) 0.6575(11) 0.1396(11) 0.131(6) Uani 1 1 d . . . . .
H67A H 1.1887 0.6367 0.1422 0.196 Uiso 1 1 calc R U . . .
H67B H 1.0593 0.6406 0.0731 0.196 Uiso 1 1 calc R U . . .
H67C H 1.0136 0.6174 0.1644 0.196 Uiso 1 1 calc R U . . .
C68 C 1.2282(14) 0.8428(11) 0.1555(10) 0.099(4) Uani 1 1 d . . . . .
H68A H 1.1687 0.8267 0.0945 0.149 Uiso 1 1 calc R U . . .
H68B H 1.3274 0.8304 0.1445 0.149 Uiso 1 1 calc R U . . .
H68C H 1.2494 0.9186 0.1994 0.149 Uiso 1 1 calc R U . . .
C69 C 1.0957(15) 0.8138(13) 0.2835(10) 0.110(5) Uani 1 1 d . . . . .
H69 H 1.1243 0.8902 0.3162 0.132 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
Br1 C1 1.908(8) . ?
Br2 C40 1.910(8) . ?
Co1 N2 2.039(6) . ?
Co1 N5 2.051(6) . ?
Co1 N1 2.135(6) . ?
Co1 N3 2.140(6) . ?
Co1 N4 2.160(6) . ?
Co1 N6 2.178(6) . ?
S1 O5 1.430(7) . ?
S1 O4 1.434(8) . ?
S1 O3 1.442(6) . ?
S1 C54 1.783(9) . ?
S2 O6 1.446(7) . ?
S2 O8 1.446(7) . ?
S2 O7 1.463(7) . ?
S2 C55 1.791(8) . ?
O1 H1A 0.8501 . ?
O1 H1B 0.8499 . ?
O2 H2C 0.8452 . ?
O2 H2D 0.8485 . ?
O9 C69 1.224(15) . ?
N1 C21 1.346(10) . ?
N1 C17 1.347(9) . ?
N2 C16 1.335(8) . ?
N2 C10 1.349(9) . ?
N3 C15 1.337(9) . ?
N3 C11 1.349(9) . ?
N4 C22 1.302(10) . ?
N4 C26 1.358(9) . ?
N5 C28 1.333(9) . ?
N5 C27 1.335(9) . ?
N6 C33 1.338(9) . ?
N6 C29 1.345(9) . ?
N7 C49 1.379(11) . ?
N7 C48 1.401(13) . ?
N7 H1N7 0.8236 . ?
N8 C58 1.400(10) . ?
N8 C61 1.434(14) . ?
N8 H1N8 0.9462 . ?
N9 C69 1.319(15) . ?
N9 C67 1.416(15) . ?
N9 C68 1.420(13) . ?
C1 C2 1.362(13) . ?
C1 C6 1.375(13) . ?
C2 C3 1.393(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.409(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.413(11) . ?
C4 C7 1.487(9) . ?
C5 C6 1.389(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C9 1.382(10) . ?
C7 C8 1.389(9) . ?
C8 C10 1.389(10) . ?
C8 H8 0.9300 . ?
C9 C16 1.397(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.486(9) . ?
C11 C12 1.373(10) . ?
C12 C13 1.392(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(12) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.482(10) . ?
C17 C18 1.412(10) . ?
C18 C19 1.371(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.403(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.368(12) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.372(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.491(10) . ?
C27 C36 1.392(10) . ?
C28 C34 1.388(10) . ?
C28 C29 1.503(9) . ?
C29 C30 1.381(11) . ?
C30 C32 1.389(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.361(13) . ?
C31 C33 1.377(12) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.391(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(11) . ?
C35 C37 1.495(9) . ?
C36 H36 0.9300 . ?
C37 C42 1.386(10) . ?
C37 C38 1.397(11) . ?
C38 C39 1.388(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.374(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.370(13) . ?
C41 C42 1.382(12) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C47 1.372(19) . ?
C43 C48 1.398(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.374(18) . ?
C44 C48 1.384(14) . ?
C44 H44 0.9300 . ?
C45 C46 1.38(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.34(2) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C49 C50 1.388(12) . ?
C49 C53 1.421(11) . ?
C50 C51 1.368(12) . ?
C50 H50 0.9300 . ?
C51 C54 1.385(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.374(12) . ?
C52 C54 1.376(12) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C55 C56 1.375(12) . ?
C55 C60 1.401(12) . ?
C56 C57 1.394(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.396(12) . ?
C57 H57 0.9300 . ?
C58 C59 1.394(13) . ?
C59 C60 1.386(12) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C66 1.354(15) . ?
C61 C62 1.389(15) . ?
C62 C63 1.362(16) . ?
C62 H62 0.9300 . ?
C63 C64 1.369(18) . ?
C63 H63 0.9300 . ?
C64 C65 1.38(2) . ?
C64 H64 0.9300 . ?
C65 C66 1.424(19) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69 0.9300 . ?

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 N5 170.3(2) . . ?
N2 Co1 N1 76.3(2) . . ?
N5 Co1 N1 107.9(2) . . ?
N2 Co1 N3 76.3(2) . . ?
N5 Co1 N3 100.6(2) . . ?
N1 Co1 N3 151.2(2) . . ?
N2 Co1 N4 112.7(3) . . ?
N5 Co1 N4 76.4(3) . . ?
N1 Co1 N4 90.8(2) . . ?
N3 Co1 N4 91.6(2) . . ?
N2 Co1 N6 94.9(2) . . ?
N5 Co1 N6 76.2(2) . . ?
N1 Co1 N6 95.5(2) . . ?
N3 Co1 N6 95.5(2) . . ?
N4 Co1 N6 152.5(2) . . ?
O5 S1 O4 113.1(6) . . ?
O5 S1 O3 113.6(5) . . ?
O4 S1 O3 111.0(5) . . ?
O5 S1 C54 105.5(4) . . ?
O4 S1 C54 106.7(4) . . ?
O3 S1 C54 106.3(4) . . ?
O6 S2 O8 113.6(5) . . ?
O6 S2 O7 111.1(5) . . ?
O8 S2 O7 113.0(4) . . ?
O6 S2 C55 106.5(4) . . ?
O8 S2 C55 107.5(4) . . ?
O7 S2 C55 104.4(4) . . ?
H1A O1 H1B 112.6 . . ?
H2C O2 H2D 109.2 . . ?
C21 N1 C17 118.3(6) . . ?
C21 N1 Co1 126.5(5) . . ?
C17 N1 Co1 115.1(5) . . ?
C16 N2 C10 120.5(6) . . ?
C16 N2 Co1 119.2(5) . . ?
C10 N2 Co1 119.4(4) . . ?
C15 N3 C11 118.4(6) . . ?
C15 N3 Co1 126.0(5) . . ?
C11 N3 Co1 115.4(4) . . ?
C22 N4 C26 117.7(7) . . ?
C22 N4 Co1 127.4(5) . . ?
C26 N4 Co1 114.8(5) . . ?
C28 N5 C27 120.4(6) . . ?
C28 N5 Co1 120.0(5) . . ?
C27 N5 Co1 119.0(5) . . ?
C33 N6 C29 117.8(7) . . ?
C33 N6 Co1 127.3(5) . . ?
C29 N6 Co1 114.7(4) . . ?
C49 N7 C48 128.4(7) . . ?
C49 N7 H1N7 117.9 . . ?
C48 N7 H1N7 113.7 . . ?
C58 N8 C61 120.4(8) . . ?
C58 N8 H1N8 113.5 . . ?
C61 N8 H1N8 118.0 . . ?
C69 N9 C67 123.2(11) . . ?
C69 N9 C68 121.1(11) . . ?
C67 N9 C68 115.7(11) . . ?
C2 C1 C6 122.1(7) . . ?
C2 C1 Br1 119.4(7) . . ?
C6 C1 Br1 118.4(7) . . ?
C1 C2 C3 119.7(8) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 119.1(8) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 120.3(7) . . ?
C3 C4 C7 119.5(7) . . ?
C5 C4 C7 120.1(6) . . ?
C6 C5 C4 118.4(7) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C1 C6 C5 120.3(8) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C9 C7 C8 118.5(6) . . ?
C9 C7 C4 120.6(6) . . ?
C8 C7 C4 120.9(7) . . ?
C10 C8 C7 119.8(7) . . ?
C10 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C7 C9 C16 119.6(6) . . ?
C7 C9 H9 120.2 . . ?
C16 C9 H9 120.2 . . ?
N2 C10 C8 120.7(6) . . ?
N2 C10 C11 113.3(6) . . ?
C8 C10 C11 125.9(7) . . ?
N3 C11 C12 122.0(6) . . ?
N3 C11 C10 114.6(6) . . ?
C12 C11 C10 123.4(6) . . ?
C11 C12 C13 118.9(7) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 119.2(8) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 118.2(7) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
N3 C15 C14 123.4(8) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N2 C16 C9 120.9(6) . . ?
N2 C16 C17 113.5(6) . . ?
C9 C16 C17 125.6(6) . . ?
N1 C17 C18 120.8(7) . . ?
N1 C17 C16 114.7(6) . . ?
C18 C17 C16 124.5(7) . . ?
C19 C18 C17 119.9(8) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 118.7(7) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C21 C20 C19 118.3(8) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
N1 C21 C20 123.9(8) . . ?
N1 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
N4 C22 C23 124.8(8) . . ?
N4 C22 H22 117.6 . . ?
C23 C22 H22 117.6 . . ?
C22 C23 C24 117.8(8) . . ?
C22 C23 H23 121.1 . . ?
C24 C23 H23 121.1 . . ?
C23 C24 C25 118.8(8) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 118.6(7) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
N4 C26 C25 122.2(7) . . ?
N4 C26 C27 114.2(6) . . ?
C25 C26 C27 123.6(6) . . ?
N5 C27 C36 120.5(7) . . ?
N5 C27 C26 114.6(6) . . ?
C36 C27 C26 124.9(6) . . ?
N5 C28 C34 121.7(6) . . ?
N5 C28 C29 113.9(6) . . ?
C34 C28 C29 124.4(7) . . ?
N6 C29 C30 121.8(6) . . ?
N6 C29 C28 114.6(6) . . ?
C30 C29 C28 123.5(7) . . ?
C29 C30 C32 119.6(8) . . ?
C29 C30 H30 120.2 . . ?
C32 C30 H30 120.2 . . ?
C32 C31 C33 119.6(7) . . ?
C32 C31 H31 120.2 . . ?
C33 C31 H31 120.2 . . ?
C31 C32 C30 118.2(8) . . ?
C31 C32 H32 120.9 . . ?
C30 C32 H32 120.9 . . ?
N6 C33 C31 122.9(8) . . ?
N6 C33 H33 118.5 . . ?
C31 C33 H33 118.5 . . ?
C28 C34 C35 119.1(7) . . ?
C28 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 118.0(6) . . ?
C36 C35 C37 121.6(6) . . ?
C34 C35 C37 120.4(6) . . ?
C35 C36 C27 120.3(6) . . ?
C35 C36 H36 119.9 . . ?
C27 C36 H36 119.9 . . ?
C42 C37 C38 119.1(7) . . ?
C42 C37 C35 121.1(7) . . ?
C38 C37 C35 119.9(6) . . ?
C39 C38 C37 120.7(7) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C38 118.1(8) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
C41 C40 C39 122.5(8) . . ?
C41 C40 Br2 119.6(6) . . ?
C39 C40 Br2 117.8(7) . . ?
C40 C41 C42 119.1(8) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C41 C42 C37 120.4(8) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
C47 C43 C48 117.8(13) . . ?
C47 C43 H43 121.1 . . ?
C48 C43 H43 121.1 . . ?
C45 C44 C48 120.8(13) . . ?
C45 C44 H44 119.6 . . ?
C48 C44 H44 119.6 . . ?
C44 C45 C46 119.1(14) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C47 C46 C45 119.8(15) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C43 123.0(16) . . ?
C46 C47 H47 118.5 . . ?
C43 C47 H47 118.5 . . ?
C44 C48 C43 119.4(11) . . ?
C44 C48 N7 119.7(9) . . ?
C43 C48 N7 120.9(9) . . ?
N7 C49 C50 120.3(7) . . ?
N7 C49 C53 122.5(8) . . ?
C50 C49 C53 117.1(8) . . ?
C51 C50 C49 121.6(7) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C50 C51 C54 120.3(8) . . ?
C50 C51 H51 119.8 . . ?
C54 C51 H51 119.8 . . ?
C53 C52 C54 120.3(7) . . ?
C53 C52 H52 119.9 . . ?
C54 C52 H52 119.9 . . ?
C52 C53 C49 120.8(8) . . ?
C52 C53 H53 119.6 . . ?
C49 C53 H53 119.6 . . ?
C52 C54 C51 119.7(8) . . ?
C52 C54 S1 119.9(6) . . ?
C51 C54 S1 120.3(7) . . ?
C56 C55 C60 121.5(7) . . ?
C56 C55 S2 117.9(6) . . ?
C60 C55 S2 120.6(7) . . ?
C55 C56 C57 118.4(8) . . ?
C55 C56 H56 120.8 . . ?
C57 C56 H56 120.8 . . ?
C56 C57 C58 120.9(8) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 120.0(7) . . ?
C59 C58 N8 118.8(8) . . ?
C57 C58 N8 121.1(9) . . ?
C60 C59 C58 119.2(8) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C59 C60 C55 119.9(8) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C66 C61 C62 120.9(12) . . ?
C66 C61 N8 119.9(11) . . ?
C62 C61 N8 119.2(10) . . ?
C63 C62 C61 117.6(12) . . ?
C63 C62 H62 121.2 . . ?
C61 C62 H62 121.2 . . ?
C62 C63 C64 123.4(13) . . ?
C62 C63 H63 118.3 . . ?
C64 C63 H63 118.3 . . ?
C63 C64 C65 119.5(14) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C64 C65 C66 117.9(14) . . ?
C64 C65 H65 121.1 . . ?
C66 C65 H65 121.1 . . ?
C61 C66 C65 120.7(13) . . ?
C61 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
N9 C67 H67A 109.5 . . ?
N9 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N9 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N9 C68 H68A 109.5 . . ?
N9 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N9 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O9 C69 N9 123.1(15) . . ?
O9 C69 H69 118.5 . . ?
N9 C69 H69 118.5 . . ?

_refine_diff_density_max         0.684
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.064


# start Validation Reply Form
_vrf_PLAT415_1-300K              
;
PROBLEM: Short Inter D-H..H-X  
RESPONSE: This level B alert is related to the hydrogen atoms of lattice water 
molecule.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power. We have used two methods 
to add the hydrogen atoms of the water molecules, including DIF-Fourier maps 
and HADD instructions. The current results using HADD instructions are the best.
;
# start Validation Reply Form
_vrf_PLAT420_1-300K              
;
PROBLEM: D-H Without Acceptor 
RESPONSE: These level B alerts are related to the hydrogen atoms of lattice water 
molecules.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power. We have used two methods 
to add the hydrogen atoms of the water molecules, including DIF-Fourier maps 
and HADD instructions. The current results using HADD instructions are the best.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-450K
_database_code_depnum_ccdc_archive 'CCDC 1816024'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H55 Br2 Co N9 O7 S2'
_chemical_formula_weight         1405.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.7198(4)
_cell_length_b                   13.8688(7)
_cell_length_c                   15.1500(8)
_cell_angle_alpha                112.0760(10)
_cell_angle_beta                 90.1430(10)
_cell_angle_gamma                106.4560(10)
_cell_volume                     1615.98(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    450(2)
_cell_measurement_reflns_used    3785
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      22.80

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             717
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.628
_shelx_estimated_absorpt_T_min   0.528
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5767
_exptl_absorpt_correction_T_max  0.7582
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      450(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9651
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.665
_diffrn_reflns_theta_max         22.721
_diffrn_reflns_theta_full        22.721
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             6731
_reflns_number_gt                5806
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.981

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0967P)²+0.0604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.163(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6731
_refine_ls_number_parameters     840
_refine_ls_number_restraints     976
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002

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
Br1 Br 0.1621(2) 0.25565(15) 1.10672(11) 0.1410(7) Uani 1 1 d . U . . .
Br2 Br 0.9451(4) 1.01789(15) 0.13365(16) 0.2004(14) Uani 1 1 d . U . . .
Co1 Co 0.48696(11) 0.46542(7) 0.49668(7) 0.0503(3) Uani 1 1 d . U . . .
S1 S 0.5465(4) 0.0837(2) 0.5031(2) 0.0788(8) Uani 1 1 d . U . . .
S2 S 0.8243(3) 0.4884(2) -0.00797(19) 0.0738(7) Uani 1 1 d . U . . .
O1 O 1.083(4) 0.653(3) 0.4362(19) 0.318(15) Uani 1 1 d . U . . .
O2 O 0.782(2) 0.4201(19) 0.0444(15) 0.125(5) Uani 0.79(2) 1 d D U P A 1
O3 O 0.9719(15) 0.5810(11) 0.0355(16) 0.139(7) Uani 0.79(2) 1 d D U P A 1
O4 O 0.823(3) 0.4234(18) -0.1033(8) 0.118(6) Uani 0.79(2) 1 d D U P A 1
O2A O 0.752(7) 0.378(4) -0.083(5) 0.112(15) Uani 0.21(2) 1 d D U P A 2
O3A O 0.832(8) 0.483(4) 0.083(3) 0.085(10) Uani 0.21(2) 1 d D U P A 2
O4A O 0.957(5) 0.533(5) -0.043(5) 0.109(13) Uani 0.21(2) 1 d D U P A 2
O5 O 0.6431(13) 0.1866(7) 0.5668(10) 0.160(5) Uani 1 1 d . U . . .
O6 O 0.5295(14) 0.0689(10) 0.4038(8) 0.129(4) Uani 1 1 d . U . . .
O7 O 0.6013(10) -0.0003(7) 0.5141(6) 0.086(2) Uani 1 1 d . U . . .
N1 N 0.2340(9) 0.3831(6) 0.4566(5) 0.0616(18) Uani 1 1 d . U . . .
N2 N 0.4243(8) 0.3912(6) 0.5914(5) 0.0507(16) Uani 1 1 d . U . . .
N3 N 0.7151(9) 0.4901(6) 0.5713(5) 0.0616(18) Uani 1 1 d . U . . .
N4 N 0.5322(9) 0.3591(5) 0.3608(5) 0.0574(17) Uani 1 1 d . U . . .
N5 N 0.5555(9) 0.5631(6) 0.4226(5) 0.0530(17) Uani 1 1 d . U . . .
N6 N 0.4712(9) 0.6239(6) 0.5945(5) 0.0566(17) Uani 1 1 d . U . . .
N7 N 0.2916(14) 0.6813(11) 0.0030(11) 0.121(4) Uani 1 1 d . U . . .
H1N7 H 0.2029 0.6437 -0.0012 0.146 Uiso 1 1 d R U . . .
N8 N -0.1122(12) 0.0195(11) 0.6254(9) 0.116(4) Uani 1 1 d . U . . .
H1N8 H -0.1913 0.0266 0.5857 0.140 Uiso 1 1 d R U . . .
N9 N 1.1725(19) 0.6946(12) 0.3254(12) 0.131(4) Uani 1 1 d . U . . .
C1 C 0.2096(16) 0.2734(10) 0.9911(8) 0.083(3) Uani 1 1 d . U . . .
C2 C 0.1125(17) 0.3125(11) 0.9515(9) 0.093(3) Uani 1 1 d . U . . .
H2 H 0.0235 0.3287 0.9798 0.112 Uiso 1 1 calc R U . . .
C3 C 0.1518(15) 0.3274(9) 0.8664(8) 0.081(3) Uani 1 1 d . U . . .
H3 H 0.0846 0.3501 0.8361 0.097 Uiso 1 1 calc R U . . .
C4 C 0.2894(12) 0.3087(7) 0.8271(7) 0.061(2) Uani 1 1 d . U . . .
C5 C 0.3839(14) 0.2697(8) 0.8706(7) 0.073(3) Uani 1 1 d . U . . .
H5 H 0.4752 0.2559 0.8440 0.087 Uiso 1 1 calc R U . . .
C6 C 0.3465(16) 0.2509(10) 0.9520(8) 0.087(3) Uani 1 1 d . U . . .
H6 H 0.4104 0.2241 0.9801 0.105 Uiso 1 1 calc R U . . .
C7 C 0.3358(11) 0.3335(7) 0.7435(6) 0.054(2) Uani 1 1 d . U . . .
C8 C 0.2231(11) 0.3213(7) 0.6732(6) 0.056(2) Uani 1 1 d . U . . .
H8 H 0.1140 0.2944 0.6774 0.068 Uiso 1 1 calc R U . . .
C9 C 0.2698(10) 0.3484(7) 0.5971(6) 0.054(2) Uani 1 1 d . U . . .
C10 C 0.1600(10) 0.3356(7) 0.5139(6) 0.056(2) Uani 1 1 d . U . . .
C11 C -0.0017(12) 0.2782(9) 0.4974(8) 0.069(2) Uani 1 1 d . U . . .
H11 H -0.0486 0.2444 0.5376 0.083 Uiso 1 1 calc R U . . .
C12 C -0.0909(13) 0.2724(10) 0.4208(9) 0.084(3) Uani 1 1 d . U . . .
H12 H -0.2011 0.2364 0.4087 0.101 Uiso 1 1 calc R U . . .
C13 C -0.0151(15) 0.3209(12) 0.3611(9) 0.096(4) Uani 1 1 d . U . . .
H13 H -0.0723 0.3164 0.3071 0.115 Uiso 1 1 calc R U . . .
C14 C 0.1419(14) 0.3741(10) 0.3831(8) 0.081(3) Uani 1 1 d . U . . .
H14 H 0.1907 0.4078 0.3433 0.097 Uiso 1 1 calc R U . . .
C15 C 0.8576(13) 0.5401(10) 0.5556(8) 0.079(3) Uani 1 1 d . U . . .
H15 H 0.8638 0.5624 0.5047 0.095 Uiso 1 1 calc R U . . .
C16 C 0.9986(14) 0.5613(13) 0.6104(10) 0.098(4) Uani 1 1 d . U . . .
H16 H 1.0978 0.5957 0.5963 0.117 Uiso 1 1 calc R U . . .
C17 C 0.9882(13) 0.5308(11) 0.6844(9) 0.089(3) Uani 1 1 d . U . . .
H17 H 1.0810 0.5446 0.7234 0.106 Uiso 1 1 calc R U . . .
C18 C 0.8385(12) 0.4783(9) 0.7034(7) 0.073(3) Uani 1 1 d . U . . .
H18 H 0.8295 0.4565 0.7547 0.088 Uiso 1 1 calc R U . . .
C19 C 0.7046(10) 0.4596(7) 0.6443(6) 0.0515(18) Uani 1 1 d . U . . .
C20 C 0.5397(10) 0.4066(6) 0.6593(5) 0.0476(18) Uani 1 1 d . U . . .
C21 C 0.4962(11) 0.3762(7) 0.7352(6) 0.054(2) Uani 1 1 d . U . . .
H21 H 0.5757 0.3845 0.7809 0.065 Uiso 1 1 calc R U . . .
C22 C 0.4269(13) 0.6515(8) 0.6836(7) 0.067(2) Uani 1 1 d . U . . .
H22 H 0.4096 0.6004 0.7113 0.080 Uiso 1 1 calc R U . . .
C23 C 0.4062(17) 0.7493(10) 0.7347(8) 0.089(4) Uani 1 1 d . U . . .
H23 H 0.3720 0.7634 0.7951 0.107 Uiso 1 1 calc R U . . .
C24 C 0.4350(19) 0.8254(9) 0.6982(8) 0.100(4) Uani 1 1 d . U . . .
H24 H 0.4198 0.8927 0.7323 0.120 Uiso 1 1 calc R U . . .
C25 C 0.4884(16) 0.8026(8) 0.6080(8) 0.088(4) Uani 1 1 d . U . . .
H25 H 0.5120 0.8550 0.5816 0.105 Uiso 1 1 calc R U . . .
C26 C 0.5053(11) 0.7023(7) 0.5594(6) 0.056(2) Uani 1 1 d . U . . .
C27 C 0.5633(11) 0.6693(7) 0.4634(6) 0.053(2) Uani 1 1 d . U . . .
C28 C 0.6217(12) 0.7383(7) 0.4186(7) 0.062(2) Uani 1 1 d . U . . .
H28 H 0.6215 0.8104 0.4472 0.074 Uiso 1 1 calc R U . . .
C29 C 0.6816(12) 0.7035(7) 0.3313(6) 0.056(2) Uani 1 1 d . U . . .
C30 C 0.6751(12) 0.5959(7) 0.2919(6) 0.056(2) Uani 1 1 d . U . . .
H30 H 0.7139 0.5687 0.2334 0.067 Uiso 1 1 calc R U . . .
C31 C 0.6114(11) 0.5272(7) 0.3380(6) 0.0511(19) Uani 1 1 d . U . . .
C32 C 0.5950(11) 0.4094(6) 0.3015(6) 0.0510(19) Uani 1 1 d . U . . .
C33 C 0.6398(14) 0.3536(8) 0.2149(7) 0.070(3) Uani 1 1 d . U . . .
H33 H 0.6862 0.3893 0.1758 0.085 Uiso 1 1 calc R U . . .
C34 C 0.6133(17) 0.2407(8) 0.1870(8) 0.084(3) Uani 1 1 d . U . . .
H34 H 0.6410 0.1999 0.1285 0.101 Uiso 1 1 calc R U . . .
C35 C 0.5459(16) 0.1913(8) 0.2473(8) 0.078(3) Uani 1 1 d . U . . .
H35 H 0.5255 0.1166 0.2296 0.094 Uiso 1 1 calc R U . . .
C36 C 0.5101(13) 0.2526(7) 0.3319(8) 0.068(2) Uani 1 1 d . U . . .
H36 H 0.4673 0.2186 0.3727 0.082 Uiso 1 1 calc R U . . .
C37 C 0.7468(12) 0.7789(7) 0.2831(6) 0.058(2) Uani 1 1 d . U . . .
C38 C 0.7048(15) 0.8734(8) 0.3050(8) 0.080(3) Uani 1 1 d . U . . .
H38 H 0.6345 0.8893 0.3505 0.096 Uiso 1 1 calc R U . . .
C39 C 0.7643(19) 0.9446(9) 0.2611(9) 0.100(4) Uani 1 1 d . U . . .
H39 H 0.7390 1.0096 0.2782 0.120 Uiso 1 1 calc R U . . .
C40 C 0.8599(19) 0.9174(9) 0.1929(9) 0.098(4) Uani 1 1 d . U . . .
C41 C 0.913(2) 0.8307(10) 0.1726(9) 0.108(5) Uani 1 1 d . U . . .
H41 H 0.9895 0.8197 0.1303 0.130 Uiso 1 1 calc R U . . .
C42 C 0.8522(16) 0.7569(9) 0.2159(9) 0.085(3) Uani 1 1 d . U . . .
H42 H 0.8825 0.6938 0.1996 0.102 Uiso 1 1 calc R U . . .
C43 C 0.6703(13) 0.5469(9) -0.0040(7) 0.073(2) Uani 1 1 d . U . . .
C44 C 0.6778(14) 0.6235(11) -0.0472(9) 0.090(3) Uani 1 1 d . U . . .
H44 H 0.7658 0.6421 -0.0787 0.107 Uiso 1 1 calc R U . . .
C45 C 0.5597(16) 0.6691(12) -0.0432(11) 0.100(4) Uani 1 1 d . U . . .
H45 H 0.5704 0.7209 -0.0697 0.120 Uiso 1 1 calc R U . . .
C46 C 0.4227(14) 0.6415(10) -0.0010(10) 0.089(3) Uani 1 1 d . U . . .
C47 C 0.4139(15) 0.5700(9) 0.0431(9) 0.086(3) Uani 1 1 d . U . . .
H47 H 0.3255 0.5533 0.0749 0.104 Uiso 1 1 calc R U . . .
C48 C 0.5352(13) 0.5222(9) 0.0410(8) 0.076(3) Uani 1 1 d . U . . .
H48 H 0.5253 0.4730 0.0703 0.091 Uiso 1 1 calc R U . . .
C49 C 0.2894(16) 0.7675(12) -0.0206(10) 0.094(3) Uani 1 1 d . U . . .
C50 C 0.1467(19) 0.7637(15) -0.0664(12) 0.115(4) Uani 1 1 d . U . . .
H50 H 0.0625 0.6986 -0.0863 0.138 Uiso 1 1 calc R U . . .
C51 C 0.122(3) 0.8445(19) -0.0834(17) 0.152(6) Uani 1 1 d . U . . .
H51 H 0.0224 0.8395 -0.1098 0.183 Uiso 1 1 calc R U . . .
C52 C 0.240(4) 0.928(2) -0.062(2) 0.170(7) Uani 1 1 d . U . . .
H52 H 0.2267 0.9802 -0.0841 0.204 Uiso 1 1 calc R U . . .
C53 C 0.386(3) 0.9554(17) -0.0117(18) 0.166(6) Uani 1 1 d . U . . .
H53 H 0.4640 1.0233 0.0067 0.199 Uiso 1 1 calc R U . . .
C54 C 0.406(2) 0.8645(14) 0.0105(12) 0.132(5) Uani 1 1 d . U . . .
H54 H 0.5001 0.8743 0.0463 0.158 Uiso 1 1 calc R U . . .
C55 C 0.3482(13) 0.0639(7) 0.5376(8) 0.067(2) Uani 1 1 d . U . . .
C56 C 0.3278(13) 0.0594(8) 0.6255(8) 0.074(3) Uani 1 1 d . U . . .
H56 H 0.4159 0.0662 0.6645 0.088 Uiso 1 1 calc R U . . .
C57 C 0.1759(13) 0.0445(10) 0.6572(9) 0.080(3) Uani 1 1 d . U . . .
H57 H 0.1634 0.0431 0.7177 0.096 Uiso 1 1 calc R U . . .
C58 C 0.0456(14) 0.0321(10) 0.5988(10) 0.085(3) Uani 1 1 d . U . . .
C59 C 0.0697(16) 0.0348(11) 0.5089(10) 0.094(3) Uani 1 1 d . U . . .
H59 H -0.0175 0.0249 0.4674 0.113 Uiso 1 1 calc R U . . .
C60 C 0.2203(15) 0.0518(9) 0.4811(9) 0.082(3) Uani 1 1 d . U . . .
H60 H 0.2343 0.0549 0.4213 0.098 Uiso 1 1 calc R U . . .
C61 C -0.1522(15) 0.0314(15) 0.7189(12) 0.113(4) Uani 1 1 d . U . . .
C62 C -0.221(2) 0.1065(19) 0.7674(15) 0.145(5) Uani 1 1 d . U . . .
H62 H -0.2409 0.1508 0.7385 0.173 Uiso 1 1 calc R U . . .
C63 C -0.265(3) 0.123(2) 0.8589(17) 0.168(6) Uani 1 1 d . U . . .
H63 H -0.3135 0.1760 0.8902 0.201 Uiso 1 1 calc R U . . .
C64 C -0.233(3) 0.059(2) 0.900(2) 0.180(7) Uani 1 1 d . U . . .
H64 H -0.2498 0.0736 0.9639 0.216 Uiso 1 1 calc R U . . .
C65 C -0.177(3) -0.027(2) 0.8503(17) 0.169(6) Uani 1 1 d . U . . .
H65 H -0.1753 -0.0799 0.8737 0.203 Uiso 1 1 calc R U . . .
C66 C -0.124(2) -0.031(2) 0.7628(15) 0.151(5) Uani 1 1 d . U . . .
H66 H -0.0657 -0.0788 0.7335 0.182 Uiso 1 1 calc R U . . .
C67 C 1.257(3) 0.760(2) 0.2755(18) 0.167(7) Uani 1 1 d . U . . .
H67A H 1.3375 0.8223 0.3206 0.251 Uiso 1 1 d R U . . .
H67B H 1.1827 0.7836 0.2480 0.251 Uiso 1 1 d R U . . .
H67C H 1.3071 0.7177 0.2256 0.251 Uiso 1 1 d R U . . .
C68 C 1.105(4) 0.5702(19) 0.272(2) 0.249(13) Uani 1 1 d . U . . .
H68A H 0.9983 0.5490 0.2398 0.373 Uiso 1 1 d R U . . .
H68B H 1.1050 0.5310 0.3121 0.373 Uiso 1 1 d R U . . .
H68C H 1.1775 0.5534 0.2245 0.373 Uiso 1 1 d R U . . .
C69 C 1.141(3) 0.724(3) 0.402(2) 0.178(8) Uani 1 1 d . U . . .
H69 H 1.1575 0.7979 0.4377 0.214 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
Br1 C1 1.889(11) . ?
Br2 C40 1.912(10) . ?
Co1 N5 2.034(7) . ?
Co1 N2 2.052(7) . ?
Co1 N1 2.141(8) . ?
Co1 N4 2.149(7) . ?
Co1 N3 2.159(8) . ?
Co1 N6 2.184(7) . ?
S1 O5 1.399(10) . ?
S1 O6 1.441(10) . ?
S1 O7 1.441(8) . ?
S1 C55 1.784(11) . ?
S2 O4A 1.36(3) . ?
S2 O4 1.384(12) . ?
S2 O3A 1.41(4) . ?
S2 O2 1.426(14) . ?
S2 O3 1.470(13) . ?
S2 O2A 1.47(4) . ?
S2 C43 1.745(11) . ?
O1 C69 1.26(3) . ?
N1 C14 1.316(13) . ?
N1 C10 1.340(11) . ?
N2 C9 1.327(11) . ?
N2 C20 1.351(11) . ?
N3 C15 1.311(13) . ?
N3 C19 1.320(11) . ?
N4 C36 1.328(12) . ?
N4 C32 1.360(11) . ?
N5 C31 1.338(11) . ?
N5 C27 1.347(11) . ?
N6 C26 1.343(11) . ?
N6 C22 1.348(12) . ?
N7 C49 1.375(18) . ?
N7 C46 1.396(17) . ?
N8 C58 1.416(16) . ?
N8 C61 1.42(2) . ?
N9 C69 1.13(3) . ?
N9 C67 1.44(2) . ?
N9 C68 1.53(3) . ?
C1 C2 1.370(19) . ?
C1 C6 1.396(18) . ?
C2 C3 1.409(16) . ?
C3 C4 1.387(15) . ?
C4 C5 1.386(14) . ?
C4 C7 1.462(12) . ?
C5 C6 1.374(14) . ?
C7 C8 1.376(13) . ?
C7 C21 1.383(13) . ?
C8 C9 1.371(12) . ?
C9 C10 1.505(12) . ?
C10 C11 1.378(13) . ?
C11 C12 1.359(16) . ?
C12 C13 1.384(17) . ?
C13 C14 1.330(17) . ?
C15 C16 1.376(17) . ?
C16 C17 1.334(18) . ?
C17 C18 1.392(16) . ?
C18 C19 1.371(13) . ?
C19 C20 1.479(12) . ?
C20 C21 1.385(12) . ?
C22 C23 1.350(15) . ?
C23 C24 1.331(17) . ?
C24 C25 1.395(14) . ?
C25 C26 1.359(13) . ?
C26 C27 1.488(12) . ?
C27 C28 1.359(12) . ?
C28 C29 1.386(12) . ?
C29 C30 1.367(12) . ?
C29 C37 1.481(11) . ?
C30 C31 1.380(12) . ?
C31 C32 1.478(12) . ?
C32 C33 1.372(13) . ?
C33 C34 1.409(15) . ?
C34 C35 1.376(16) . ?
C35 C36 1.341(15) . ?
C37 C42 1.380(14) . ?
C37 C38 1.381(14) . ?
C38 C39 1.375(15) . ?
C39 C40 1.340(17) . ?
C40 C41 1.339(18) . ?
C41 C42 1.398(16) . ?
C43 C48 1.386(15) . ?
C43 C44 1.431(16) . ?
C44 C45 1.343(17) . ?
C45 C46 1.383(17) . ?
C46 C47 1.374(18) . ?
C47 C48 1.393(17) . ?
C49 C54 1.35(2) . ?
C49 C50 1.40(2) . ?
C50 C51 1.31(3) . ?
C51 C52 1.25(3) . ?
C52 C53 1.36(3) . ?
C53 C54 1.47(3) . ?
C55 C60 1.336(16) . ?
C55 C56 1.366(15) . ?
C56 C57 1.397(15) . ?
C57 C58 1.368(17) . ?
C58 C59 1.392(17) . ?
C59 C60 1.363(17) . ?
C61 C62 1.33(3) . ?
C61 C66 1.34(2) . ?
C62 C63 1.39(3) . ?
C63 C64 1.34(3) . ?
C64 C65 1.38(3) . ?
C65 C66 1.39(3) . ?

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
N5 Co1 N2 170.3(3) . . ?
N5 Co1 N1 107.6(3) . . ?
N2 Co1 N1 75.8(3) . . ?
N5 Co1 N4 75.7(3) . . ?
N2 Co1 N4 113.7(3) . . ?
N1 Co1 N4 89.5(3) . . ?
N5 Co1 N3 101.3(3) . . ?
N2 Co1 N3 76.1(3) . . ?
N1 Co1 N3 150.8(3) . . ?
N4 Co1 N3 94.4(3) . . ?
N5 Co1 N6 75.9(3) . . ?
N2 Co1 N6 94.8(3) . . ?
N1 Co1 N6 97.8(3) . . ?
N4 Co1 N6 151.6(3) . . ?
N3 Co1 N6 92.5(3) . . ?
O5 S1 O6 115.8(8) . . ?
O5 S1 O7 109.8(8) . . ?
O6 S1 O7 111.1(5) . . ?
O5 S1 C55 107.6(5) . . ?
O6 S1 C55 106.0(6) . . ?
O7 S1 C55 106.0(4) . . ?
O4A S2 O3A 123(3) . . ?
O4 S2 O2 108.7(10) . . ?
O4 S2 O3 115.2(10) . . ?
O2 S2 O3 113.7(12) . . ?
O4A S2 O2A 105(3) . . ?
O3A S2 O2A 110(3) . . ?
O4A S2 C43 114(2) . . ?
O4 S2 C43 106.5(7) . . ?
O3A S2 C43 102.4(19) . . ?
O2 S2 C43 106.7(8) . . ?
O3 S2 C43 105.4(7) . . ?
O2A S2 C43 102(3) . . ?
C14 N1 C10 116.0(9) . . ?
C14 N1 Co1 128.1(7) . . ?
C10 N1 Co1 115.9(6) . . ?
C9 N2 C20 120.8(7) . . ?
C9 N2 Co1 119.6(6) . . ?
C20 N2 Co1 118.3(5) . . ?
C15 N3 C19 118.7(8) . . ?
C15 N3 Co1 126.0(7) . . ?
C19 N3 Co1 115.0(6) . . ?
C36 N4 C32 118.4(8) . . ?
C36 N4 Co1 126.6(6) . . ?
C32 N4 Co1 115.0(5) . . ?
C31 N5 C27 118.5(7) . . ?
C31 N5 Co1 121.0(6) . . ?
C27 N5 Co1 120.1(5) . . ?
C26 N6 C22 116.5(8) . . ?
C26 N6 Co1 115.2(5) . . ?
C22 N6 Co1 128.2(6) . . ?
C49 N7 C46 124.9(12) . . ?
C58 N8 C61 124.6(11) . . ?
C69 N9 C67 128(2) . . ?
C69 N9 C68 113(2) . . ?
C67 N9 C68 119(2) . . ?
C2 C1 C6 122.6(10) . . ?
C2 C1 Br1 118.6(9) . . ?
C6 C1 Br1 118.7(9) . . ?
C1 C2 C3 117.8(11) . . ?
C4 C3 C2 120.9(11) . . ?
C5 C4 C3 118.7(9) . . ?
C5 C4 C7 121.1(9) . . ?
C3 C4 C7 120.2(9) . . ?
C6 C5 C4 122.0(10) . . ?
C5 C6 C1 117.9(11) . . ?
C8 C7 C21 117.4(8) . . ?
C8 C7 C4 121.9(8) . . ?
C21 C7 C4 120.6(8) . . ?
C9 C8 C7 120.8(8) . . ?
N2 C9 C8 120.8(8) . . ?
N2 C9 C10 113.0(7) . . ?
C8 C9 C10 126.2(8) . . ?
N1 C10 C11 123.1(9) . . ?
N1 C10 C9 114.1(7) . . ?
C11 C10 C9 122.7(8) . . ?
C12 C11 C10 118.2(10) . . ?
C11 C12 C13 119.0(10) . . ?
C14 C13 C12 118.2(11) . . ?
N1 C14 C13 125.5(11) . . ?
N3 C15 C16 123.6(10) . . ?
C17 C16 C15 117.7(10) . . ?
C16 C17 C18 120.0(10) . . ?
C19 C18 C17 118.1(10) . . ?
N3 C19 C18 121.7(8) . . ?
N3 C19 C20 115.7(7) . . ?
C18 C19 C20 122.5(8) . . ?
N2 C20 C21 119.6(7) . . ?
N2 C20 C19 113.8(7) . . ?
C21 C20 C19 126.7(7) . . ?
C7 C21 C20 120.6(8) . . ?
N6 C22 C23 123.4(9) . . ?
C24 C23 C22 119.7(9) . . ?
C23 C24 C25 119.0(10) . . ?
C26 C25 C24 118.7(10) . . ?
N6 C26 C25 122.5(8) . . ?
N6 C26 C27 114.0(7) . . ?
C25 C26 C27 123.4(8) . . ?
N5 C27 C28 121.1(7) . . ?
N5 C27 C26 114.4(7) . . ?
C28 C27 C26 124.5(8) . . ?
C27 C28 C29 121.5(8) . . ?
C30 C29 C28 116.5(7) . . ?
C30 C29 C37 122.0(7) . . ?
C28 C29 C37 121.5(7) . . ?
C29 C30 C31 120.7(7) . . ?
N5 C31 C30 121.7(7) . . ?
N5 C31 C32 112.8(7) . . ?
C30 C31 C32 125.5(7) . . ?
N4 C32 C33 121.7(8) . . ?
N4 C32 C31 114.9(7) . . ?
C33 C32 C31 123.4(8) . . ?
C32 C33 C34 117.8(10) . . ?
C35 C34 C33 119.2(9) . . ?
C36 C35 C34 119.0(9) . . ?
N4 C36 C35 123.7(9) . . ?
C42 C37 C38 118.5(8) . . ?
C42 C37 C29 120.7(8) . . ?
C38 C37 C29 120.8(7) . . ?
C39 C38 C37 121.7(10) . . ?
C40 C39 C38 117.8(11) . . ?
C41 C40 C39 123.2(10) . . ?
C41 C40 Br2 118.7(9) . . ?
C39 C40 Br2 117.6(9) . . ?
C40 C41 C42 119.2(10) . . ?
C37 C42 C41 119.2(10) . . ?
C48 C43 C44 116.5(10) . . ?
C48 C43 S2 122.2(9) . . ?
C44 C43 S2 121.3(8) . . ?
C45 C44 C43 121.1(11) . . ?
C44 C45 C46 122.2(12) . . ?
C47 C46 C45 117.9(11) . . ?
C47 C46 N7 116.1(11) . . ?
C45 C46 N7 126.0(12) . . ?
C46 C47 C48 121.2(10) . . ?
C43 C48 C47 121.1(11) . . ?
C54 C49 N7 124.7(15) . . ?
C54 C49 C50 115.4(15) . . ?
N7 C49 C50 119.0(13) . . ?
C51 C50 C49 125.4(19) . . ?
C52 C51 C50 116(2) . . ?
C51 C52 C53 129(3) . . ?
C52 C53 C54 112(2) . . ?
C49 C54 C53 120.6(19) . . ?
C60 C55 C56 119.2(10) . . ?
C60 C55 S1 123.1(9) . . ?
C56 C55 S1 117.7(8) . . ?
C55 C56 C57 120.7(10) . . ?
C58 C57 C56 119.7(11) . . ?
C57 C58 C59 118.3(10) . . ?
C57 C58 N8 123.9(12) . . ?
C59 C58 N8 117.8(11) . . ?
C60 C59 C58 120.5(12) . . ?
C55 C60 C59 121.6(11) . . ?
C62 C61 C66 116.7(19) . . ?
C62 C61 N8 120.5(16) . . ?
C66 C61 N8 122.8(18) . . ?
C61 C62 C63 124(2) . . ?
C64 C63 C62 117(3) . . ?
C63 C64 C65 121(3) . . ?
C64 C65 C66 116(2) . . ?
C61 C66 C65 123(2) . . ?
N9 C69 O1 118(3) . . ?

_refine_diff_density_max         0.574
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.057


# start Validation Reply Form
_vrf_THETM01_2-450K              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 Calculated sin(theta_max)/wavelength = 0.5434
RESPONSE: This level A Alert is due to the relatively high collection 
temperature (450 K) for this dataset. 
As the thermal vibration of the atoms in the crystal lattice intensifies 
at high temperatures, the diffraction ability of the crystal decreases 
upon increasing temperatures, which leads to all the level A and B Alerts 
in this dataset (and also some disorders in the structure).
These problems disappear in the datasets measured at 300 and 150 K. 
;
# start Validation Reply Form
_vrf_PLAT090_2-450K              
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........ 5.18 Note  
RESPONSE: This level B Alert is due to the relatively high collection 
temperature (450 K) for this dataset. 
As the thermal vibration of the atoms in the crystal lattice intensifies 
at high temperatures, the diffraction ability of the crystal decreases 
upon increasing temperatures, which leads to all the level A and B Alerts 
in this dataset (and also some disorders in the structure).
These problems disappear in the datasets measured at 300 and 150 K. 
;
# start Validation Reply Form
_vrf_PLAT341_2-450K              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02005 Ang.    
RESPONSE: This level B Alert is due to the relatively high collection 
temperature (450 K) for this dataset. 
As the thermal vibration of the atoms in the crystal lattice intensifies 
at high temperatures, the diffraction ability of the crystal decreases 
upon increasing temperatures, which leads to all the level A and B Alerts 
in this dataset (and also some disorders in the structure).
These problems disappear in the datasets measured at 300 and 150 K.  
;
# end Validation Reply Form

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

data_2-300K
_database_code_depnum_ccdc_archive 'CCDC 1816025'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H55 Br2 Co N9 O7 S2'
_chemical_formula_weight         1405.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.6715(5)
_cell_length_b                   13.6890(8)
_cell_length_c                   15.1994(8)
_cell_angle_alpha                112.725(2)
_cell_angle_beta                 90.764(2)
_cell_angle_gamma                106.662(2)
_cell_volume                     1578.49(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    6140
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             717
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.667
_shelx_estimated_absorpt_T_min   0.521
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6011
_exptl_absorpt_correction_T_max  0.7881
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11220
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.476
_diffrn_reflns_theta_max         25.148
_diffrn_reflns_theta_full        25.148
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7658
_reflns_number_gt                6732
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.990

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+0.1855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.963(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7658
_refine_ls_number_parameters     814
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.045
_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
Br1 Br 0.16981(10) 0.25920(7) 1.10876(5) 0.0756(3) Uani 1 1 d . . . . .
Br2 Br 0.94784(16) 1.01791(8) 0.13222(8) 0.1208(5) Uani 1 1 d . . . . .
Co1 Co 0.48398(7) 0.46234(5) 0.49533(4) 0.02985(18) Uani 1 1 d . . . . .
S1 S 0.53419(18) 0.08064(12) 0.50162(12) 0.0441(4) Uani 1 1 d . . . . .
S2 S 0.82565(16) 0.49299(13) -0.00415(10) 0.0396(3) Uani 1 1 d . . . . .
O1 O 1.0846(17) 0.6599(12) 0.4451(8) 0.224(6) Uani 1 1 d . . . . .
O2 O 0.7822(6) 0.4278(5) 0.0510(4) 0.0725(16) Uani 1 1 d . . . . .
O3 O 0.9765(5) 0.5828(4) 0.0393(4) 0.0741(15) Uani 1 1 d . . . . .
O4 O 0.8245(7) 0.4292(5) -0.1039(3) 0.0761(16) Uani 1 1 d . . . . .
O5 O 0.6335(6) 0.1918(4) 0.5651(5) 0.093(2) Uani 1 1 d . . . . .
O6 O 0.5129(6) 0.0630(5) 0.4023(4) 0.0721(16) Uani 1 1 d . . . . .
O7 O 0.5923(5) -0.0031(4) 0.5147(3) 0.0483(10) Uani 1 1 d . . . . .
N1 N 0.2275(5) 0.3786(4) 0.4566(3) 0.0369(11) Uani 1 1 d . . . . .
N2 N 0.4244(5) 0.3902(3) 0.5905(3) 0.0273(9) Uani 1 1 d . . . . .
N3 N 0.7142(5) 0.4886(4) 0.5685(3) 0.0357(11) Uani 1 1 d . . . . .
N4 N 0.5240(5) 0.3529(4) 0.3583(3) 0.0360(11) Uani 1 1 d . . . . .
N5 N 0.5542(5) 0.5626(4) 0.4229(3) 0.0302(10) Uani 1 1 d . . . . .
N6 N 0.4723(5) 0.6243(4) 0.5951(3) 0.0351(10) Uani 1 1 d . . . . .
N7 N 0.2946(7) 0.6924(6) 0.0100(5) 0.0680(18) Uani 1 1 d . . . . .
H1N7 H 0.2059 0.6547 0.0059 0.082 Uiso 1 1 d R U . . .
N8 N -0.1193(6) 0.0227(6) 0.6302(5) 0.0651(17) Uani 1 1 d . . . . .
H1N8 H -0.1983 0.0298 0.5904 0.078 Uiso 1 1 d R U . . .
N9 N 1.1753(8) 0.6855(6) 0.3201(6) 0.073(2) Uani 1 1 d . . . . .
C1 C 0.2192(7) 0.2782(5) 0.9936(5) 0.0457(15) Uani 1 1 d . . . . .
C2 C 0.1199(8) 0.3188(6) 0.9536(5) 0.0496(16) Uani 1 1 d . . . . .
H2 H 0.0296 0.3337 0.9813 0.059 Uiso 1 1 calc R U . . .
C3 C 0.1587(7) 0.3364(5) 0.8721(4) 0.0426(15) Uani 1 1 d . . . . .
H3 H 0.0928 0.3625 0.8440 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2948(6) 0.3158(5) 0.8312(4) 0.0352(13) Uani 1 1 d . . . . .
C5 C 0.3907(7) 0.2740(5) 0.8733(4) 0.0431(14) Uani 1 1 d . . . . .
H5 H 0.4813 0.2587 0.8464 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3514(8) 0.2555(5) 0.9541(4) 0.0470(16) Uani 1 1 d . . . . .
H6 H 0.4151 0.2276 0.9817 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3401(6) 0.3393(4) 0.7467(4) 0.0312(12) Uani 1 1 d . . . . .
C8 C 0.2215(6) 0.3210(4) 0.6736(4) 0.0331(12) Uani 1 1 d . . . . .
H8 H 0.1121 0.2912 0.6770 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2661(6) 0.3470(4) 0.5970(4) 0.0302(12) Uani 1 1 d . . . . .
C10 C 0.1550(6) 0.3328(4) 0.5154(4) 0.0320(12) Uani 1 1 d . . . . .
C11 C -0.0098(7) 0.2771(5) 0.5000(5) 0.0430(14) Uani 1 1 d . . . . .
H11 H -0.0576 0.2481 0.5428 0.052 Uiso 1 1 calc R U . . .
C12 C -0.1022(7) 0.2653(6) 0.4195(5) 0.0493(16) Uani 1 1 d . . . . .
H12 H -0.2131 0.2268 0.4064 0.059 Uiso 1 1 calc R U . . .
C13 C -0.0268(8) 0.3120(6) 0.3585(5) 0.059(2) Uani 1 1 d . . . . .
H13 H -0.0860 0.3045 0.3036 0.070 Uiso 1 1 calc R U . . .
C14 C 0.1341(7) 0.3684(6) 0.3805(5) 0.0506(16) Uani 1 1 d . . . . .
H14 H 0.1827 0.4020 0.3407 0.061 Uiso 1 1 calc R U . . .
C15 C 0.8613(7) 0.5389(6) 0.5505(5) 0.0478(16) Uani 1 1 d . . . . .
H15 H 0.8664 0.5568 0.4973 0.057 Uiso 1 1 calc R U . . .
C16 C 1.0031(7) 0.5645(6) 0.6075(5) 0.0510(17) Uani 1 1 d . . . . .
H16 H 1.1024 0.6018 0.5952 0.061 Uiso 1 1 calc R U . . .
C17 C 0.9940(7) 0.5331(6) 0.6840(5) 0.0494(16) Uani 1 1 d . . . . .
H17 H 1.0887 0.5474 0.7228 0.059 Uiso 1 1 calc R U . . .
C18 C 0.8451(7) 0.4805(5) 0.7030(4) 0.0426(14) Uani 1 1 d . . . . .
H18 H 0.8379 0.4599 0.7548 0.051 Uiso 1 1 calc R U . . .
C19 C 0.7083(6) 0.4593(4) 0.6438(4) 0.0325(12) Uani 1 1 d . . . . .
C20 C 0.5404(6) 0.4071(4) 0.6584(4) 0.0276(11) Uani 1 1 d . . . . .
C21 C 0.5018(6) 0.3804(5) 0.7365(4) 0.0326(12) Uani 1 1 d . . . . .
H21 H 0.5841 0.3900 0.7819 0.039 Uiso 1 1 calc R U . . .
C22 C 0.4290(7) 0.6520(5) 0.6835(4) 0.0402(14) Uani 1 1 d . . . . .
H22 H 0.4063 0.5983 0.7088 0.048 Uiso 1 1 calc R U . . .
C23 C 0.4163(8) 0.7543(5) 0.7387(5) 0.0481(15) Uani 1 1 d . . . . .
H23 H 0.3874 0.7699 0.8002 0.058 Uiso 1 1 calc R U . . .
C24 C 0.4467(9) 0.8333(6) 0.7016(5) 0.0552(17) Uani 1 1 d . . . . .
H24 H 0.4367 0.9032 0.7372 0.066 Uiso 1 1 calc R U . . .
C25 C 0.4924(8) 0.8083(5) 0.6113(5) 0.0501(16) Uani 1 1 d . . . . .
H25 H 0.5136 0.8611 0.5851 0.060 Uiso 1 1 calc R U . . .
C26 C 0.5066(6) 0.7041(4) 0.5601(4) 0.0317(11) Uani 1 1 d . . . . .
C27 C 0.5642(6) 0.6702(4) 0.4636(4) 0.0329(12) Uani 1 1 d . . . . .
C28 C 0.6255(7) 0.7424(5) 0.4216(4) 0.0363(12) Uani 1 1 d . . . . .
H28 H 0.6287 0.8166 0.4515 0.044 Uiso 1 1 calc R U . . .
C29 C 0.6841(6) 0.7037(4) 0.3323(4) 0.0322(12) Uani 1 1 d . . . . .
C30 C 0.6754(6) 0.5918(4) 0.2910(4) 0.0314(12) Uani 1 1 d . . . . .
H30 H 0.7133 0.5631 0.2325 0.038 Uiso 1 1 calc R U . . .
C31 C 0.6098(6) 0.5235(4) 0.3376(4) 0.0313(12) Uani 1 1 d . . . . .
C32 C 0.5885(6) 0.4019(4) 0.2994(4) 0.0302(11) Uani 1 1 d . . . . .
C33 C 0.6320(7) 0.3443(5) 0.2130(4) 0.0412(14) Uani 1 1 d . . . . .
H33 H 0.6806 0.3807 0.1752 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6018(8) 0.2297(6) 0.1830(5) 0.0523(16) Uani 1 1 d . . . . .
H34 H 0.6288 0.1881 0.1243 0.063 Uiso 1 1 calc R U . . .
C35 C 0.5314(8) 0.1792(5) 0.2416(5) 0.0497(17) Uani 1 1 d . . . . .
H35 H 0.5082 0.1027 0.2228 0.060 Uiso 1 1 calc R U . . .
C36 C 0.4966(7) 0.2428(5) 0.3269(5) 0.0422(14) Uani 1 1 d . . . . .
H36 H 0.4507 0.2080 0.3665 0.051 Uiso 1 1 calc R U . . .
C37 C 0.7513(6) 0.7799(4) 0.2846(4) 0.0326(12) Uani 1 1 d . . . . .
C38 C 0.7032(7) 0.8751(5) 0.3042(4) 0.0435(14) Uani 1 1 d . . . . .
H38 H 0.6303 0.8906 0.3479 0.052 Uiso 1 1 calc R U . . .
C39 C 0.7631(8) 0.9457(5) 0.2594(5) 0.0526(17) Uani 1 1 d . . . . .
H39 H 0.7316 1.0089 0.2726 0.063 Uiso 1 1 calc R U . . .
C40 C 0.8694(9) 0.9210(6) 0.1952(5) 0.0580(19) Uani 1 1 d . . . . .
C41 C 0.9192(9) 0.8305(6) 0.1751(5) 0.0613(19) Uani 1 1 d . . . . .
H41 H 0.9923 0.8165 0.1313 0.074 Uiso 1 1 calc R U . . .
C42 C 0.8608(7) 0.7585(5) 0.2201(5) 0.0461(15) Uani 1 1 d . . . . .
H42 H 0.8953 0.6965 0.2068 0.055 Uiso 1 1 calc R U . . .
C43 C 0.6723(6) 0.5568(5) 0.0026(4) 0.0388(13) Uani 1 1 d . . . . .
C44 C 0.6801(7) 0.6311(6) -0.0405(5) 0.0531(17) Uani 1 1 d . . . . .
H44 H 0.7684 0.6488 -0.0719 0.064 Uiso 1 1 calc R U . . .
C45 C 0.5597(7) 0.6787(6) -0.0373(5) 0.0557(18) Uani 1 1 d . . . . .
H45 H 0.5683 0.7288 -0.0658 0.067 Uiso 1 1 calc R U . . .
C46 C 0.4248(7) 0.6530(5) 0.0080(5) 0.0475(15) Uani 1 1 d . . . . .
C47 C 0.4188(7) 0.5790(6) 0.0509(5) 0.0491(15) Uani 1 1 d . . . . .
H47 H 0.3306 0.5613 0.0823 0.059 Uiso 1 1 calc R U . . .
C48 C 0.5381(7) 0.5314(5) 0.0483(4) 0.0415(14) Uani 1 1 d . . . . .
H48 H 0.5296 0.4817 0.0773 0.050 Uiso 1 1 calc R U . . .
C49 C 0.2802(7) 0.7743(6) -0.0199(5) 0.0497(16) Uani 1 1 d . . . . .
C50 C 0.1353(8) 0.7535(6) -0.0743(5) 0.0565(17) Uani 1 1 d . . . . .
H50 H 0.0546 0.6851 -0.0915 0.068 Uiso 1 1 calc R U . . .
C51 C 0.1075(10) 0.8318(8) -0.1038(7) 0.080(3) Uani 1 1 d . . . . .
H51 H 0.0084 0.8167 -0.1388 0.096 Uiso 1 1 calc R U . . .
C52 C 0.2276(11) 0.9315(8) -0.0810(7) 0.082(3) Uani 1 1 d . . . . .
H52 H 0.2110 0.9842 -0.1012 0.099 Uiso 1 1 calc R U . . .
C53 C 0.3694(11) 0.9530(7) -0.0291(7) 0.080(2) Uani 1 1 d . . . . .
H53 H 0.4502 1.0209 -0.0138 0.096 Uiso 1 1 calc R U . . .
C54 C 0.3984(9) 0.8750(7) 0.0025(6) 0.068(2) Uani 1 1 d . . . . .
H54 H 0.4973 0.8916 0.0384 0.082 Uiso 1 1 calc R U . . .
C55 C 0.3392(7) 0.0612(5) 0.5385(4) 0.0408(13) Uani 1 1 d . . . . .
C56 C 0.3198(7) 0.0596(5) 0.6278(5) 0.0421(14) Uani 1 1 d . . . . .
H56 H 0.4093 0.0675 0.6674 0.051 Uiso 1 1 calc R U . . .
C57 C 0.1705(7) 0.0464(6) 0.6595(5) 0.0474(15) Uani 1 1 d . . . . .
H57 H 0.1610 0.0473 0.7207 0.057 Uiso 1 1 calc R U . . .
C58 C 0.0342(7) 0.0320(5) 0.6016(5) 0.0457(15) Uani 1 1 d . . . . .
C59 C 0.0523(7) 0.0288(6) 0.5094(5) 0.0530(17) Uani 1 1 d . . . . .
H59 H -0.0385 0.0157 0.4681 0.064 Uiso 1 1 calc R U . . .
C60 C 0.2031(7) 0.0448(5) 0.4789(5) 0.0462(15) Uani 1 1 d . . . . .
H60 H 0.2137 0.0445 0.4180 0.055 Uiso 1 1 calc R U . . .
C61 C -0.1550(7) 0.0386(6) 0.7234(5) 0.0557(18) Uani 1 1 d . . . . .
C62 C -0.2266(8) 0.1189(7) 0.7730(7) 0.070(2) Uani 1 1 d . . . . .
H62 H -0.2507 0.1625 0.7441 0.084 Uiso 1 1 calc R U . . .
C63 C -0.2628(9) 0.1350(8) 0.8652(7) 0.082(3) Uani 1 1 d . . . . .
H63 H -0.3133 0.1879 0.8967 0.098 Uiso 1 1 calc R U . . .
C64 C -0.2253(9) 0.0748(9) 0.9096(7) 0.088(3) Uani 1 1 d . . . . .
H64 H -0.2457 0.0884 0.9725 0.106 Uiso 1 1 calc R U . . .
C65 C -0.1570(10) -0.0066(9) 0.8617(7) 0.090(3) Uani 1 1 d . . . . .
H65 H -0.1346 -0.0500 0.8914 0.108 Uiso 1 1 calc R U . . .
C66 C -0.1218(9) -0.0241(8) 0.7706(7) 0.076(2) Uani 1 1 d . . . . .
H66 H -0.0747 -0.0790 0.7392 0.091 Uiso 1 1 calc R U . . .
C67 C 1.2628(11) 0.7561(8) 0.2774(8) 0.089(3) Uani 1 1 d . . . . .
H67A H 1.2815 0.8326 0.3203 0.134 Uiso 1 1 calc R U . . .
H67B H 1.2010 0.7401 0.2178 0.134 Uiso 1 1 calc R U . . .
H67C H 1.3652 0.7433 0.2651 0.134 Uiso 1 1 calc R U . . .
C68 C 1.1197(17) 0.5679(9) 0.2625(9) 0.135(5) Uani 1 1 d . . . . .
H68A H 1.2102 0.5396 0.2557 0.202 Uiso 1 1 calc R U . . .
H68B H 1.0702 0.5537 0.2001 0.202 Uiso 1 1 calc R U . . .
H68C H 1.0414 0.5314 0.2932 0.202 Uiso 1 1 calc R U . . .
C69 C 1.1508(14) 0.7238(10) 0.4097(9) 0.121(4) Uani 1 1 d . . . . .
H69 H 1.1843 0.8004 0.4466 0.146 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
Br1 C1 1.904(6) . ?
Br2 C40 1.903(5) . ?
Co1 N2 2.041(4) . ?
Co1 N5 2.043(4) . ?
Co1 N3 2.138(4) . ?
Co1 N1 2.142(4) . ?
Co1 N4 2.147(5) . ?
Co1 N6 2.182(5) . ?
S1 O6 1.434(5) . ?
S1 O5 1.442(6) . ?
S1 O7 1.453(4) . ?
S1 C55 1.769(6) . ?
S2 O4 1.426(5) . ?
S2 O2 1.427(4) . ?
S2 O3 1.444(5) . ?
S2 C43 1.773(6) . ?
O1 C69 1.212(12) . ?
N1 C14 1.341(7) . ?
N1 C10 1.346(6) . ?
N2 C20 1.336(6) . ?
N2 C9 1.351(6) . ?
N3 C19 1.348(6) . ?
N3 C15 1.351(7) . ?
N4 C36 1.338(7) . ?
N4 C32 1.351(6) . ?
N5 C27 1.335(7) . ?
N5 C31 1.352(7) . ?
N6 C22 1.338(7) . ?
N6 C26 1.354(6) . ?
N7 C46 1.379(8) . ?
N7 C49 1.398(8) . ?
N7 H1N7 0.7793 . ?
N8 C58 1.392(8) . ?
N8 C61 1.402(9) . ?
N8 H1N8 0.9577 . ?
N9 C69 1.302(13) . ?
N9 C67 1.416(9) . ?
N9 C68 1.430(13) . ?
C1 C6 1.360(9) . ?
C1 C2 1.393(9) . ?
C2 C3 1.379(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.404(7) . ?
C4 C7 1.473(7) . ?
C5 C6 1.375(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C21 1.388(7) . ?
C7 C8 1.401(7) . ?
C8 C9 1.373(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.476(7) . ?
C10 C11 1.381(7) . ?
C11 C12 1.383(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.352(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.370(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.488(7) . ?
C20 C21 1.390(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.498(8) . ?
C27 C28 1.364(7) . ?
C28 C29 1.413(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.391(8) . ?
C29 C37 1.483(6) . ?
C30 C31 1.385(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.489(7) . ?
C32 C33 1.368(8) . ?
C33 C34 1.395(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.376(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.349(10) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.383(9) . ?
C37 C38 1.406(8) . ?
C38 C39 1.377(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.365(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.353(10) . ?
C41 C42 1.393(8) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.391(8) . ?
C43 C44 1.393(8) . ?
C44 C45 1.372(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.392(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.391(9) . ?
C47 C48 1.365(9) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.373(10) . ?
C49 C50 1.389(9) . ?
C50 C51 1.388(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.370(12) . ?
C51 H51 0.9300 . ?
C52 C53 1.345(12) . ?
C52 H52 0.9300 . ?
C53 C54 1.408(11) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.378(8) . ?
C55 C60 1.387(8) . ?
C56 C57 1.375(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.383(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.398(9) . ?
C59 C60 1.380(9) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.388(11) . ?
C61 C66 1.394(10) . ?
C62 C63 1.387(12) . ?
C62 H62 0.9300 . ?
C63 C64 1.348(12) . ?
C63 H63 0.9300 . ?
C64 C65 1.374(14) . ?
C64 H64 0.9300 . ?
C65 C66 1.366(12) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69 0.9300 . ?

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 N5 169.05(18) . . ?
N2 Co1 N3 76.33(16) . . ?
N5 Co1 N3 100.27(16) . . ?
N2 Co1 N1 75.64(15) . . ?
N5 Co1 N1 108.74(16) . . ?
N3 Co1 N1 150.84(16) . . ?
N2 Co1 N4 114.48(17) . . ?
N5 Co1 N4 75.96(17) . . ?
N3 Co1 N4 94.46(17) . . ?
N1 Co1 N4 89.88(18) . . ?
N2 Co1 N6 93.75(16) . . ?
N5 Co1 N6 75.87(17) . . ?
N3 Co1 N6 92.21(18) . . ?
N1 Co1 N6 97.48(18) . . ?
N4 Co1 N6 151.77(15) . . ?
O6 S1 O5 114.2(4) . . ?
O6 S1 O7 112.0(3) . . ?
O5 S1 O7 111.1(3) . . ?
O6 S1 C55 106.9(3) . . ?
O5 S1 C55 106.7(3) . . ?
O7 S1 C55 105.4(2) . . ?
O4 S2 O2 114.2(4) . . ?
O4 S2 O3 112.5(4) . . ?
O2 S2 O3 111.4(3) . . ?
O4 S2 C43 106.4(3) . . ?
O2 S2 C43 105.4(3) . . ?
O3 S2 C43 106.3(3) . . ?
C14 N1 C10 117.8(5) . . ?
C14 N1 Co1 126.3(4) . . ?
C10 N1 Co1 115.9(3) . . ?
C20 N2 C9 120.2(4) . . ?
C20 N2 Co1 118.8(3) . . ?
C9 N2 Co1 119.4(3) . . ?
C19 N3 C15 118.3(5) . . ?
C19 N3 Co1 115.6(3) . . ?
C15 N3 Co1 125.9(4) . . ?
C36 N4 C32 117.2(5) . . ?
C36 N4 Co1 126.8(4) . . ?
C32 N4 Co1 116.0(3) . . ?
C27 N5 C31 119.0(4) . . ?
C27 N5 Co1 120.8(4) . . ?
C31 N5 Co1 119.7(3) . . ?
C22 N6 C26 117.1(5) . . ?
C22 N6 Co1 128.1(4) . . ?
C26 N6 Co1 114.7(3) . . ?
C46 N7 C49 128.1(5) . . ?
C46 N7 H1N7 121.3 . . ?
C49 N7 H1N7 105.6 . . ?
C58 N8 C61 125.5(5) . . ?
C58 N8 H1N8 116.6 . . ?
C61 N8 H1N8 114.8 . . ?
C69 N9 C67 122.3(8) . . ?
C69 N9 C68 119.9(9) . . ?
C67 N9 C68 117.7(9) . . ?
C6 C1 C2 121.7(5) . . ?
C6 C1 Br1 120.0(4) . . ?
C2 C1 Br1 118.2(5) . . ?
C3 C2 C1 118.4(6) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 121.1(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 C7 121.0(5) . . ?
C5 C4 C7 120.3(5) . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C1 C6 C5 119.8(5) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C21 C7 C8 117.5(5) . . ?
C21 C7 C4 121.3(4) . . ?
C8 C7 C4 121.2(5) . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
N2 C9 C8 120.9(4) . . ?
N2 C9 C10 112.9(4) . . ?
C8 C9 C10 126.2(4) . . ?
N1 C10 C11 122.3(5) . . ?
N1 C10 C9 114.5(4) . . ?
C11 C10 C9 123.2(5) . . ?
C10 C11 C12 118.6(5) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C11 C12 C13 118.9(5) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 118.9(5) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
N1 C14 C13 123.5(6) . . ?
N1 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
N3 C15 C16 122.6(5) . . ?
N3 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 118.0(5) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 118.4(5) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
N3 C19 C18 122.3(5) . . ?
N3 C19 C20 113.9(4) . . ?
C18 C19 C20 123.8(5) . . ?
N2 C20 C21 121.1(5) . . ?
N2 C20 C19 114.2(4) . . ?
C21 C20 C19 124.6(4) . . ?
C7 C21 C20 119.8(5) . . ?
C7 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
N6 C22 C23 123.9(5) . . ?
N6 C22 H22 118.1 . . ?
C23 C22 H22 118.1 . . ?
C22 C23 C24 118.6(6) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C25 119.3(7) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 119.3(5) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
N6 C26 C25 121.8(5) . . ?
N6 C26 C27 114.5(5) . . ?
C25 C26 C27 123.7(4) . . ?
N5 C27 C28 122.6(5) . . ?
N5 C27 C26 113.7(4) . . ?
C28 C27 C26 123.7(5) . . ?
C27 C28 C29 119.5(5) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 117.6(4) . . ?
C30 C29 C37 121.5(5) . . ?
C28 C29 C37 120.9(5) . . ?
C31 C30 C29 119.5(5) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
N5 C31 C30 121.8(5) . . ?
N5 C31 C32 113.5(4) . . ?
C30 C31 C32 124.7(5) . . ?
N4 C32 C33 122.5(5) . . ?
N4 C32 C31 114.1(5) . . ?
C33 C32 C31 123.4(5) . . ?
C32 C33 C34 118.5(5) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
C35 C34 C33 119.0(6) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C36 C35 C34 118.6(6) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
N4 C36 C35 124.1(5) . . ?
N4 C36 H36 117.9 . . ?
C35 C36 H36 117.9 . . ?
C42 C37 C38 118.9(5) . . ?
C42 C37 C29 120.9(5) . . ?
C38 C37 C29 120.1(5) . . ?
C39 C38 C37 120.7(6) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 118.6(6) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C41 C40 C39 122.3(5) . . ?
C41 C40 Br2 119.6(5) . . ?
C39 C40 Br2 118.1(5) . . ?
C40 C41 C42 119.9(6) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 119.5(6) . . ?
C37 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C48 C43 C44 118.1(5) . . ?
C48 C43 S2 120.9(4) . . ?
C44 C43 S2 121.0(4) . . ?
C45 C44 C43 121.1(6) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 121.0(6) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
N7 C46 C47 118.0(6) . . ?
N7 C46 C45 124.6(6) . . ?
C47 C46 C45 117.3(6) . . ?
C48 C47 C46 122.2(5) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C47 C48 C43 120.3(5) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C54 C49 C50 117.8(6) . . ?
C54 C49 N7 124.4(6) . . ?
C50 C49 N7 117.8(6) . . ?
C49 C50 C51 121.9(7) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 H50 119.1 . . ?
C52 C51 C50 119.4(8) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C53 C52 C51 119.7(8) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 121.5(8) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C49 C54 C53 119.7(7) . . ?
C49 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C56 C55 C60 118.6(5) . . ?
C56 C55 S1 119.6(4) . . ?
C60 C55 S1 121.8(5) . . ?
C57 C56 C55 121.2(5) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C58 120.8(6) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C57 C58 N8 124.1(6) . . ?
C57 C58 C59 118.1(6) . . ?
N8 C58 C59 117.9(5) . . ?
C60 C59 C58 120.8(5) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C55 120.4(6) . . ?
C59 C60 H60 119.8 . . ?
C55 C60 H60 119.8 . . ?
C62 C61 C66 116.9(8) . . ?
C62 C61 N8 120.5(6) . . ?
C66 C61 N8 122.6(8) . . ?
C61 C62 C63 120.8(8) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C64 C63 C62 120.7(9) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 119.8(9) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C66 C65 C64 120.2(8) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 C61 121.5(9) . . ?
C65 C66 H66 119.2 . . ?
C61 C66 H66 119.2 . . ?
N9 C67 H67A 109.5 . . ?
N9 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N9 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N9 C68 H68A 109.5 . . ?
N9 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N9 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O1 C69 N9 120.2(13) . . ?
O1 C69 H69 119.9 . . ?
N9 C69 H69 119.9 . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.052


# start Validation Reply Form
_vrf_PLAT915_2-300K              
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage
RESPONSE: This above level B reflects that it's difficult to determin the 
absolute structure of this crystal based the present data. 
However, we don't concern about the absolute structre but the 
magnetic properties of this complex. 
And the present refinement result is sufficient for the study of 
the structure-property relationship.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1-150K
_database_code_depnum_ccdc_archive 'CCDC 1840937'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H59 Br2 Co N9 O9 S2'
_chemical_formula_weight         1441.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.8606(7)
_cell_length_b                   13.9125(10)
_cell_length_c                   14.9455(11)
_cell_angle_alpha                65.422(2)
_cell_angle_beta                 87.897(2)
_cell_angle_gamma                71.560(2)
_cell_volume                     1579.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6893
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.79

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             737
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.669
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11731
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.469
_diffrn_reflns_theta_max         25.835
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8151
_reflns_number_gt                7254
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.992

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.068(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8151
_refine_ls_number_parameters     833
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.85538(9) 0.87441(5) 0.30857(5) 0.01718(18) Uani 1 1 d . . . . .
Br1 Br 0.74341(9) 0.66980(6) -0.30347(5) 0.0437(2) Uani 1 1 d . . . . .
Br2 Br 0.79777(11) 1.43252(6) 0.66045(6) 0.0539(3) Uani 1 1 d . . . . .
S1 S 1.1941(2) 0.91412(12) -0.19900(11) 0.0241(3) Uani 1 1 d . . . . .
N2 N 0.8688(6) 0.8012(4) 0.2179(3) 0.0156(10) Uani 1 1 d . . . . .
N5 N 0.8283(7) 0.9715(4) 0.3804(4) 0.0200(11) Uani 1 1 d . . . . .
C33 C 0.8071(9) 1.3360(5) 0.5989(5) 0.0308(16) Uani 1 1 d . . . . .
C16 C 0.7585(8) 0.7548(5) 0.2155(4) 0.0204(12) Uani 1 1 d . . . . .
C15 C 0.7429(8) 0.7248(5) 0.1401(4) 0.0202(13) Uani 1 1 d . . . . .
H15 H 0.6634 0.6926 0.1392 0.024 Uiso 1 1 calc R U . . .
C9 C 0.9708(8) 0.8169(4) 0.1479(4) 0.0175(12) Uani 1 1 d . . . . .
N9 N 0.4895(8) 1.0940(5) -0.2038(5) 0.0366(14) Uani 1 1 d . . . . .
H1N9 H 0.4144 1.0603 -0.2183 0.044 Uiso 1 1 d R U . . .
C5 C 0.6646(9) 0.7420(5) -0.0603(5) 0.0272(14) Uani 1 1 d . . . . .
H5 H 0.5749 0.7696 -0.0304 0.033 Uiso 1 1 calc R U . . .
C7 C 0.8426(8) 0.7414(4) 0.0662(4) 0.0198(12) Uani 1 1 d . . . . .
C29 C 0.8234(8) 1.1160(5) 0.4657(4) 0.0201(13) Uani 1 1 d . . . . .
C30 C 0.8196(8) 1.1933(5) 0.5121(4) 0.0207(13) Uani 1 1 d . . . . .
C8 C 0.9598(8) 0.7878(5) 0.0701(4) 0.0206(13) Uani 1 1 d . . . . .
H8 H 1.0309 0.7994 0.0205 0.025 Uiso 1 1 calc R U . . .
C37 C 0.9236(8) 0.9347(5) 0.4642(4) 0.0205(13) Uani 1 1 d . . . . .
C44 C 0.8818(8) 0.9369(5) -0.2433(4) 0.0242(14) Uani 1 1 d . . . . .
H44 H 0.9244 0.8859 -0.2720 0.029 Uiso 1 1 calc R U . . .
O8 O 1.2616(7) 0.8519(4) -0.0959(3) 0.0418(13) Uani 1 1 d . . . . .
N4 N 1.0057(7) 0.7637(4) 0.4459(4) 0.0209(11) Uani 1 1 d . . . . .
C38 C 1.0215(8) 0.8138(5) 0.5041(4) 0.0204(12) Uani 1 1 d . . . . .
C26 C 0.6366(8) 1.1100(5) 0.2435(4) 0.0200(12) Uani 1 1 d . . . . .
N6 N 0.6823(6) 1.0317(4) 0.2084(4) 0.0208(11) Uani 1 1 d . . . . .
C6 C 0.6427(9) 0.7256(6) -0.1435(5) 0.0310(16) Uani 1 1 d . . . . .
H6 H 0.5381 0.7417 -0.1713 0.037 Uiso 1 1 calc R U . . .
C36 C 0.9264(8) 1.0050(5) 0.5073(4) 0.0195(12) Uani 1 1 d . . . . .
H36 H 0.9979 0.9781 0.5648 0.023 Uiso 1 1 calc R U . . .
C50 C 0.4013(9) 1.1883(5) -0.1892(5) 0.0291(14) Uani 1 1 d . . . . .
C27 C 0.7289(8) 1.0799(5) 0.3380(4) 0.0237(13) Uani 1 1 d . . . . .
C23 C 0.4911(9) 1.1580(5) 0.0653(4) 0.0259(14) Uani 1 1 d . . . . .
H23 H 0.4446 1.1733 0.0025 0.031 Uiso 1 1 calc R U . . .
O7 O 1.2446(7) 1.0115(4) -0.2496(4) 0.0377(12) Uani 1 1 d . . . . .
C13 C 1.2658(9) 0.9792(5) 0.1959(5) 0.0287(14) Uani 1 1 d . . . . .
H13 H 1.3279 1.0172 0.2092 0.034 Uiso 1 1 calc R U . . .
C1 C 0.7762(9) 0.6855(5) -0.1855(5) 0.0273(14) Uani 1 1 d . . . . .
C11 C 1.2000(8) 0.8943(5) 0.1000(4) 0.0255(14) Uani 1 1 d . . . . .
H11 H 1.2172 0.8726 0.0470 0.031 Uiso 1 1 calc R U . . .
C39 C 1.1192(8) 0.7568(5) 0.5930(4) 0.0241(14) Uani 1 1 d . . . . .
H39 H 1.1320 0.7949 0.6307 0.029 Uiso 1 1 calc R U . . .
C28 C 0.7230(8) 1.1523(5) 0.3796(4) 0.0194(12) Uani 1 1 d . . . . .
H28 H 0.6507 1.2270 0.3500 0.023 Uiso 1 1 calc R U . . .
N1 N 1.0520(6) 0.9040(4) 0.2360(3) 0.0197(11) Uani 1 1 d . . . . .
O9 O 1.2211(6) 0.8447(4) -0.2530(3) 0.0330(11) Uani 1 1 d . . . . .
C2 C 0.9293(8) 0.6600(5) -0.1468(4) 0.0258(14) Uani 1 1 d . . . . .
H2 H 1.0184 0.6315 -0.1766 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6583(7) 0.7442(5) 0.2986(4) 0.0199(12) Uani 1 1 d . . . . .
C45 C 0.7201(9) 0.9820(5) -0.2470(5) 0.0277(14) Uani 1 1 d . . . . .
H45 H 0.6515 0.9652 -0.2815 0.033 Uiso 1 1 calc R U . . .
C46 C 0.6535(8) 1.0528(5) -0.2008(5) 0.0269(14) Uani 1 1 d . . . . .
C22 C 0.6105(8) 1.0568(5) 0.1204(4) 0.0222(13) Uani 1 1 d . . . . .
H22 H 0.6428 1.0027 0.0942 0.027 Uiso 1 1 calc R U . . .
N7 N 1.3295(9) 1.1038(5) -0.5211(5) 0.0377(15) Uani 1 1 d . . . . .
C48 C 0.9213(8) 1.0328(5) -0.1499(5) 0.0253(14) Uani 1 1 d . . . . .
H48 H 0.9910 1.0498 -0.1164 0.030 Uiso 1 1 calc R U . . .
C34 C 0.9447(10) 1.2471(5) 0.6163(5) 0.0324(16) Uani 1 1 d . . . . .
H34 H 1.0343 1.2349 0.6575 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4424(9) 1.2352(5) 0.1047(5) 0.0283(15) Uani 1 1 d . . . . .
H24 H 0.3581 1.3038 0.0703 0.034 Uiso 1 1 calc R U . . .
N3 N 0.6882(7) 0.7924(4) 0.3547(4) 0.0266(12) Uani 1 1 d . . . . .
C18 C 0.5494(9) 0.6874(6) 0.3199(5) 0.0312(15) Uani 1 1 d . . . . .
H18 H 0.5316 0.6541 0.2790 0.037 Uiso 1 1 calc R U . . .
C47 C 0.7587(9) 1.0756(5) -0.1507(5) 0.0287(15) Uani 1 1 d . . . . .
H47 H 0.7168 1.1213 -0.1169 0.034 Uiso 1 1 calc R U . . .
C43 C 0.9846(8) 0.9644(5) -0.1981(4) 0.0228(13) Uani 1 1 d . . . . .
C10 C 1.0782(7) 0.8730(4) 0.1600(4) 0.0183(12) Uani 1 1 d . . . . .
C32 C 0.6771(9) 1.3566(5) 0.5383(5) 0.0303(15) Uani 1 1 d . . . . .
H32 H 0.5840 1.4197 0.5260 0.036 Uiso 1 1 calc R U . . .
C31 C 0.6827(8) 1.2851(5) 0.4955(4) 0.0242(13) Uani 1 1 d . . . . .
H31 H 0.5923 1.2984 0.4542 0.029 Uiso 1 1 calc R U . . .
C41 C 1.1786(9) 0.5905(5) 0.5680(5) 0.0276(15) Uani 1 1 d . . . . .
H41 H 1.2297 0.5122 0.5895 0.033 Uiso 1 1 calc R U . . .
C69 C 1.2459(13) 1.1451(7) -0.6088(6) 0.049(2) Uani 1 1 d . . . . .
H169 H 1.1922 1.2248 -0.6507 0.06(3) Uiso 1 1 d R . . . .
C12 C 1.2943(9) 0.9471(6) 0.1189(5) 0.0296(15) Uani 1 1 d . . . . .
H12 H 1.3781 0.9615 0.0796 0.036 Uiso 1 1 calc R U . . .
C35 C 0.9512(9) 1.1742(5) 0.5724(5) 0.0277(15) Uani 1 1 d . . . . .
H35 H 1.0453 1.1121 0.5839 0.033 Uiso 1 1 calc R U . . .
C14 C 1.1446(9) 0.9544(5) 0.2529(5) 0.0264(14) Uani 1 1 d . . . . .
H14 H 1.1270 0.9746 0.3068 0.032 Uiso 1 1 calc R U . . .
C55 C 0.2533(10) 1.1936(7) -0.1541(5) 0.0395(17) Uani 1 1 d . . . . .
H55 H 0.2127 1.1340 -0.1407 0.047 Uiso 1 1 calc R U . . .
C42 C 1.0840(9) 0.6540(5) 0.4793(5) 0.0265(14) Uani 1 1 d . . . . .
H42 H 1.0735 0.6179 0.4393 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8212(8) 0.7173(5) -0.0201(4) 0.0229(13) Uani 1 1 d . . . . .
C40 C 1.1980(9) 0.6430(5) 0.6255(5) 0.0302(15) Uani 1 1 d . . . . .
H40 H 1.2646 0.6013 0.6867 0.036 Uiso 1 1 calc R U . . .
C3 C 0.9523(9) 0.6766(5) -0.0632(5) 0.0258(14) Uani 1 1 d . . . . .
H3 H 1.0576 0.6600 -0.0360 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6067(10) 0.7845(7) 0.4341(5) 0.0385(17) Uani 1 1 d . . . . .
H21 H 0.6262 0.8186 0.4738 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5166(9) 1.2122(5) 0.1943(5) 0.0261(14) Uani 1 1 d . . . . .
H25 H 0.4863 1.2653 0.2217 0.031 Uiso 1 1 calc R U . . .
C51 C 0.4578(10) 1.2786(6) -0.2110(5) 0.0352(16) Uani 1 1 d . . . . .
H51 H 0.5562 1.2781 -0.2386 0.042 Uiso 1 1 calc R U . . .
O3 O 1.2203(11) 1.0887(6) -0.6477(5) 0.078(2) Uani 1 1 d . . . . .
C52 C 0.3689(12) 1.3679(6) -0.1918(7) 0.051(2) Uani 1 1 d . . . . .
H52 H 0.4094 1.4273 -0.2039 0.061 Uiso 1 1 calc R U . . .
C70 C 1.4057(14) 0.9835(7) -0.4624(7) 0.063(3) Uani 1 1 d . . . . .
H70A H 1.3737 0.9425 -0.4938 0.094 Uiso 1 1 calc R U . . .
H70B H 1.3723 0.9622 -0.3956 0.094 Uiso 1 1 calc R U . . .
H70C H 1.5223 0.9650 -0.4584 0.094 Uiso 1 1 calc R U . . .
C19 C 0.4673(9) 0.6797(6) 0.4007(5) 0.0361(17) Uani 1 1 d . . . . .
H19 H 0.3914 0.6414 0.4164 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4972(10) 0.7294(7) 0.4600(6) 0.0436(19) Uani 1 1 d . . . . .
H20 H 0.4427 0.7249 0.5167 0.052 Uiso 1 1 calc R U . . .
C54 C 0.1637(11) 1.2870(8) -0.1383(6) 0.055(2) Uani 1 1 d . . . . .
H54 H 0.0612 1.2920 -0.1155 0.066 Uiso 1 1 calc R U . . .
C71 C 1.3511(11) 1.1773(7) -0.4802(6) 0.0418(19) Uani 1 1 d . . . . .
H71A H 1.2957 1.2555 -0.5261 0.063 Uiso 1 1 calc R U . . .
H71B H 1.4655 1.1653 -0.4703 0.063 Uiso 1 1 calc R U . . .
H71C H 1.3066 1.1609 -0.4166 0.063 Uiso 1 1 calc R U . . .
C53 C 0.2270(13) 1.3726(7) -0.1565(7) 0.058(3) Uani 1 1 d . . . . .
H53 H 0.1686 1.4350 -0.1438 0.070 Uiso 1 1 calc R U . . .
S2 S 0.3281(2) 0.49850(12) 0.29751(12) 0.0277(4) Uani 1 1 d . . . . .
C61 C 0.1558(9) 0.4514(5) 0.1833(5) 0.0280(15) Uani 1 1 d . . . . .
H61 H 0.2395 0.4568 0.1418 0.034 Uiso 1 1 calc R U . . .
O5 O 0.3251(7) 0.4849(4) 0.3980(4) 0.0401(13) Uani 1 1 d . . . . .
O6 O 0.4661(6) 0.4180(4) 0.2829(3) 0.0312(11) Uani 1 1 d . . . . .
O4 O 0.3119(7) 0.6127(4) 0.2263(4) 0.0467(15) Uani 1 1 d . . . . .
N8 N -0.2242(9) 0.3941(5) 0.1948(5) 0.0414(16) Uani 1 1 d . . . . .
H1N8 H -0.3104 0.4248 0.2037 0.050 Uiso 1 1 d R U . . .
C63 C -0.2220(9) 0.3607(6) 0.1161(6) 0.0353(17) Uani 1 1 d . . . . .
C60 C 0.0293(9) 0.4261(5) 0.1593(5) 0.0286(14) Uani 1 1 d . . . . .
H60 H 0.0274 0.4128 0.1020 0.034 Uiso 1 1 calc R U . . .
C68 C -0.1189(10) 0.2580(6) 0.1263(6) 0.0374(17) Uani 1 1 d . . . . .
H68 H -0.0477 0.2102 0.1851 0.045 Uiso 1 1 calc R U . . .
C58 C -0.0924(10) 0.4392(5) 0.3017(5) 0.0346(17) Uani 1 1 d . . . . .
H58 H -0.1777 0.4353 0.3421 0.042 Uiso 1 1 calc R U . . .
C56 C 0.1616(8) 0.4688(5) 0.2676(4) 0.0261(14) Uani 1 1 d . . . . .
C57 C 0.0344(9) 0.4640(5) 0.3268(5) 0.0308(15) Uani 1 1 d . . . . .
H57 H 0.0359 0.4778 0.3839 0.037 Uiso 1 1 calc R U . . .
C59 C -0.0963(9) 0.4199(5) 0.2181(5) 0.0287(14) Uani 1 1 d . . . . .
C67 C -0.1188(11) 0.2243(7) 0.0515(6) 0.0419(19) Uani 1 1 d . . . . .
H67 H -0.0478 0.1534 0.0590 0.050 Uiso 1 1 calc R U . . .
C64 C -0.3241(11) 0.4297(6) 0.0301(7) 0.047(2) Uani 1 1 d . . . . .
H64 H -0.3935 0.5013 0.0221 0.056 Uiso 1 1 calc R U . . .
C66 C -0.2226(12) 0.2942(7) -0.0347(7) 0.050(2) Uani 1 1 d . . . . .
H66 H -0.2217 0.2716 -0.0867 0.060 Uiso 1 1 calc R U . . .
C65 C -0.3266(12) 0.3962(7) -0.0445(6) 0.053(2) Uani 1 1 d . . . . .
H65 H -0.4000 0.4433 -0.1025 0.064 Uiso 1 1 calc R U . . .
O1 O 1.3239(8) 0.6057(5) 0.8474(5) 0.0548(16) Uani 1 1 d . . . . .
H2O1 H 1.3380 0.5815 0.9105 0.066 Uiso 1 1 d R U . . .
H1O1 H 1.2906 0.6772 0.8148 0.066 Uiso 1 1 d R U . . .
O2 O -0.6521(9) 0.6300(5) 0.0304(5) 0.0619(17) Uani 1 1 d . . . . .
H2O2 H -0.6126 0.6494 0.0691 0.074 Uiso 1 1 d R U . . .
H1O2 H -0.7235 0.6811 -0.0159 0.074 Uiso 1 1 d 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 1.987(4) . ?
Co1 N5 2.004(5) . ?
Co1 N3 2.076(6) . ?
Co1 N1 2.080(5) . ?
Co1 N4 2.153(5) . ?
Co1 N6 2.168(5) . ?
Br1 C1 1.908(6) . ?
Br2 C33 1.899(6) . ?
S1 O8 1.453(5) . ?
S1 O7 1.454(5) . ?
S1 O9 1.460(4) . ?
S1 C43 1.766(7) . ?
N2 C16 1.339(8) . ?
N2 C9 1.352(8) . ?
N5 C37 1.347(8) . ?
N5 C27 1.363(8) . ?
C33 C32 1.371(10) . ?
C33 C34 1.374(10) . ?
C16 C15 1.378(8) . ?
C16 C17 1.484(8) . ?
C15 C7 1.378(9) . ?
C9 C8 1.397(8) . ?
C9 C10 1.465(9) . ?
N9 C46 1.378(9) . ?
N9 C50 1.398(8) . ?
C5 C6 1.385(9) . ?
C5 C4 1.411(10) . ?
C7 C8 1.399(9) . ?
C7 C4 1.493(7) . ?
C29 C36 1.398(8) . ?
C29 C28 1.401(9) . ?
C29 C30 1.494(7) . ?
C30 C35 1.386(9) . ?
C30 C31 1.394(9) . ?
C37 C36 1.384(8) . ?
C37 C38 1.489(8) . ?
C44 C45 1.363(10) . ?
C44 C43 1.383(9) . ?
N4 C42 1.335(8) . ?
N4 C38 1.355(7) . ?
C38 C39 1.384(9) . ?
C26 N6 1.344(7) . ?
C26 C25 1.387(9) . ?
C26 C27 1.488(9) . ?
N6 C22 1.340(8) . ?
C6 C1 1.387(10) . ?
C50 C55 1.386(11) . ?
C50 C51 1.408(10) . ?
C27 C28 1.376(8) . ?
C23 C24 1.378(9) . ?
C23 C22 1.391(9) . ?
C13 C12 1.385(9) . ?
C13 C14 1.386(10) . ?
C1 C2 1.372(10) . ?
C11 C12 1.378(10) . ?
C11 C10 1.402(9) . ?
C39 C40 1.385(9) . ?
N1 C14 1.325(8) . ?
N1 C10 1.363(7) . ?
C2 C3 1.394(8) . ?
C17 N3 1.350(7) . ?
C17 C18 1.381(9) . ?
C45 C46 1.401(8) . ?
C46 C47 1.402(10) . ?
N7 C69 1.332(11) . ?
N7 C71 1.452(8) . ?
N7 C70 1.461(11) . ?
C48 C47 1.373(10) . ?
C48 C43 1.393(8) . ?
C34 C35 1.405(8) . ?
C24 C25 1.380(9) . ?
N3 C21 1.348(9) . ?
C18 C19 1.369(10) . ?
C32 C31 1.378(8) . ?
C41 C42 1.371(9) . ?
C41 C40 1.383(9) . ?
C69 O3 1.228(9) . ?
C55 C54 1.401(11) . ?
C4 C3 1.385(9) . ?
C21 C20 1.369(12) . ?
C51 C52 1.381(11) . ?
C52 C53 1.339(15) . ?
C19 C20 1.406(11) . ?
C54 C53 1.397(14) . ?
S2 O5 1.434(5) . ?
S2 O6 1.454(5) . ?
S2 O4 1.463(5) . ?
S2 C56 1.770(7) . ?
C61 C60 1.376(10) . ?
C61 C56 1.385(9) . ?
N8 C59 1.387(10) . ?
N8 C63 1.431(10) . ?
C63 C64 1.379(12) . ?
C63 C68 1.379(10) . ?
C60 C59 1.394(10) . ?
C68 C67 1.381(11) . ?
C58 C57 1.382(11) . ?
C58 C59 1.387(10) . ?
C56 C57 1.409(10) . ?
C67 C66 1.390(12) . ?
C64 C65 1.379(12) . ?
C66 C65 1.376(13) . ?

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 N5 170.78(19) . . ?
N2 Co1 N3 77.21(19) . . ?
N5 Co1 N3 106.4(2) . . ?
N2 Co1 N1 78.18(19) . . ?
N5 Co1 N1 99.1(2) . . ?
N3 Co1 N1 154.13(19) . . ?
N2 Co1 N4 111.97(18) . . ?
N5 Co1 N4 76.73(19) . . ?
N3 Co1 N4 90.7(2) . . ?
N1 Co1 N4 91.2(2) . . ?
N2 Co1 N6 94.49(18) . . ?
N5 Co1 N6 76.90(19) . . ?
N3 Co1 N6 94.4(2) . . ?
N1 Co1 N6 95.32(19) . . ?
N4 Co1 N6 153.52(18) . . ?
O8 S1 O7 111.9(3) . . ?
O8 S1 O9 113.5(3) . . ?
O7 S1 O9 112.0(3) . . ?
O8 S1 C43 106.2(3) . . ?
O7 S1 C43 107.0(3) . . ?
O9 S1 C43 105.7(3) . . ?
C16 N2 C9 120.7(5) . . ?
C16 N2 Co1 119.5(4) . . ?
C9 N2 Co1 118.7(4) . . ?
C37 N5 C27 119.5(5) . . ?
C37 N5 Co1 119.9(4) . . ?
C27 N5 Co1 120.0(4) . . ?
C32 C33 C34 121.6(6) . . ?
C32 C33 Br2 119.5(5) . . ?
C34 C33 Br2 118.9(5) . . ?
N2 C16 C15 121.0(5) . . ?
N2 C16 C17 112.8(5) . . ?
C15 C16 C17 126.2(6) . . ?
C7 C15 C16 120.1(6) . . ?
N2 C9 C8 120.4(5) . . ?
N2 C9 C10 113.1(5) . . ?
C8 C9 C10 126.4(5) . . ?
C46 N9 C50 126.7(6) . . ?
C6 C5 C4 119.6(6) . . ?
C15 C7 C8 118.7(5) . . ?
C15 C7 C4 121.3(6) . . ?
C8 C7 C4 119.9(5) . . ?
C36 C29 C28 117.9(5) . . ?
C36 C29 C30 121.1(5) . . ?
C28 C29 C30 121.0(5) . . ?
C35 C30 C31 119.4(5) . . ?
C35 C30 C29 120.6(5) . . ?
C31 C30 C29 120.0(5) . . ?
C9 C8 C7 119.1(5) . . ?
N5 C37 C36 121.6(5) . . ?
N5 C37 C38 113.7(5) . . ?
C36 C37 C38 124.6(6) . . ?
C45 C44 C43 120.8(6) . . ?
C42 N4 C38 117.3(5) . . ?
C42 N4 Co1 128.1(4) . . ?
C38 N4 Co1 114.6(4) . . ?
N4 C38 C39 122.7(5) . . ?
N4 C38 C37 113.9(5) . . ?
C39 C38 C37 123.4(5) . . ?
N6 C26 C25 123.0(6) . . ?
N6 C26 C27 114.5(5) . . ?
C25 C26 C27 122.5(5) . . ?
C22 N6 C26 117.3(5) . . ?
C22 N6 Co1 128.1(4) . . ?
C26 N6 Co1 114.4(4) . . ?
C5 C6 C1 118.8(7) . . ?
C37 C36 C29 119.7(6) . . ?
C55 C50 N9 119.1(7) . . ?
C55 C50 C51 119.3(7) . . ?
N9 C50 C51 121.6(7) . . ?
N5 C27 C28 121.2(6) . . ?
N5 C27 C26 113.5(5) . . ?
C28 C27 C26 125.2(5) . . ?
C24 C23 C22 118.0(6) . . ?
C12 C13 C14 118.4(6) . . ?
C2 C1 C6 122.4(6) . . ?
C2 C1 Br1 119.3(5) . . ?
C6 C1 Br1 118.2(5) . . ?
C12 C11 C10 119.1(6) . . ?
C38 C39 C40 118.4(6) . . ?
C27 C28 C29 120.0(5) . . ?
C14 N1 C10 118.8(6) . . ?
C14 N1 Co1 126.7(4) . . ?
C10 N1 Co1 114.3(4) . . ?
C1 C2 C3 119.1(6) . . ?
N3 C17 C18 122.6(6) . . ?
N3 C17 C16 113.2(5) . . ?
C18 C17 C16 124.3(5) . . ?
C44 C45 C46 121.0(6) . . ?
N9 C46 C45 119.2(6) . . ?
N9 C46 C47 123.0(6) . . ?
C45 C46 C47 117.8(6) . . ?
N6 C22 C23 123.5(5) . . ?
C69 N7 C71 121.1(7) . . ?
C69 N7 C70 122.0(7) . . ?
C71 N7 C70 116.9(7) . . ?
C47 C48 C43 120.2(6) . . ?
C33 C34 C35 119.1(7) . . ?
C23 C24 C25 119.7(6) . . ?
C21 N3 C17 117.8(6) . . ?
C21 N3 Co1 126.1(5) . . ?
C17 N3 Co1 116.1(4) . . ?
C19 C18 C17 119.2(6) . . ?
C48 C47 C46 120.9(6) . . ?
C44 C43 C48 119.1(6) . . ?
C44 C43 S1 121.7(5) . . ?
C48 C43 S1 119.2(5) . . ?
N1 C10 C11 121.0(6) . . ?
N1 C10 C9 114.7(5) . . ?
C11 C10 C9 124.3(5) . . ?
C33 C32 C31 119.4(6) . . ?
C32 C31 C30 120.6(6) . . ?
C42 C41 C40 118.6(6) . . ?
O3 C69 N7 125.0(8) . . ?
C11 C12 C13 119.5(6) . . ?
C30 C35 C34 119.7(6) . . ?
N1 C14 C13 123.2(6) . . ?
C50 C55 C54 119.9(8) . . ?
N4 C42 C41 123.7(6) . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 C7 120.7(6) . . ?
C5 C4 C7 118.9(5) . . ?
C41 C40 C39 119.3(6) . . ?
C4 C3 C2 119.8(6) . . ?
N3 C21 C20 123.0(7) . . ?
C24 C25 C26 118.5(5) . . ?
C52 C51 C50 119.4(8) . . ?
C53 C52 C51 121.5(9) . . ?
C18 C19 C20 118.9(7) . . ?
C21 C20 C19 118.5(7) . . ?
C53 C54 C55 119.2(9) . . ?
C52 C53 C54 120.7(8) . . ?
O5 S2 O6 113.4(3) . . ?
O5 S2 O4 113.3(3) . . ?
O6 S2 O4 110.8(3) . . ?
O5 S2 C56 107.6(3) . . ?
O6 S2 C56 104.5(3) . . ?
O4 S2 C56 106.7(3) . . ?
C60 C61 C56 120.2(7) . . ?
C59 N8 C63 120.6(6) . . ?
C64 C63 C68 119.3(7) . . ?
C64 C63 N8 120.6(7) . . ?
C68 C63 N8 120.1(7) . . ?
C61 C60 C59 120.8(6) . . ?
C63 C68 C67 120.3(8) . . ?
C57 C58 C59 120.5(7) . . ?
C61 C56 C57 119.4(6) . . ?
C61 C56 S2 119.1(5) . . ?
C57 C56 S2 121.5(5) . . ?
C58 C57 C56 119.8(6) . . ?
C58 C59 N8 119.5(6) . . ?
C58 C59 C60 119.2(6) . . ?
N8 C59 C60 121.2(6) . . ?
C68 C67 C66 120.0(8) . . ?
C65 C64 C63 120.8(8) . . ?
C65 C66 C67 119.7(8) . . ?
C66 C65 C64 119.9(8) . . ?

_refine_diff_density_max         0.600
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.084


# start Validation Reply Form
_vrf_PLAT417_1-150K              
;
PROBLEM: Short Inter Short Inter D-H..H-D    
RESPONSE: The above Level B Alerts are related to the hydrogen atoms of
lattice water molecules. It is very difficult to locate hydrogen atoms
accurately using X-ray data because of their low scattering power.
We have used two methods to add the hydrogen atoms of the water
molecules, including DIF-Fourier maps and HADD instructions. The
HADD instruction gives the best results.
;
# start Validation Reply Form
_vrf_PLAT915_1-150K              
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage
RESPONSE: This ALERT level B reflects that it's difficult to determin the 
absolute structure of this crystal based the present data. 
However, we don't concern about the absolute structre but the 
magnetic properties of this complex. 
And the present refinement result is sufficient for the study of 
the structure-property relationship.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-150K
_database_code_depnum_ccdc_archive 'CCDC 1816026'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H55 Br2 Co N9 O7 S2'
_chemical_formula_weight         1405.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.6306(4)
_cell_length_b                   13.5529(7)
_cell_length_c                   15.2106(8)
_cell_angle_alpha                113.1600(10)
_cell_angle_beta                 91.2520(10)
_cell_angle_gamma                106.8630(10)
_cell_volume                     1546.66(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      31.20

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             717
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.701
_shelx_estimated_absorpt_T_min   0.515
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5642
_exptl_absorpt_correction_T_max  0.7494
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17535
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.474
_diffrn_reflns_theta_max         31.460
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13312
_reflns_number_gt                12602
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.899
_reflns_Friedel_fraction_full    0.998

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1806P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.357(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13312
_refine_ls_number_parameters     814
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.2117
_refine_ls_wR_factor_gt          0.1842
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.17362(9) 0.25976(5) 1.10933(4) 0.03121(18) Uani 1 1 d . . . . .
Br2 Br 0.94906(16) 1.01884(7) 0.13120(7) 0.0561(3) Uani 1 1 d . . . . .
Co1 Co 0.48135(8) 0.46024(5) 0.49439(4) 0.01256(15) Uani 1 1 d . . . . .
S1 S 0.52922(18) 0.08044(11) 0.50191(11) 0.0191(3) Uani 1 1 d . . . . .
S2 S 0.82666(17) 0.49558(11) -0.00177(9) 0.0168(2) Uani 1 1 d . . . . .
O1 O 1.0946(18) 0.6534(9) 0.4454(7) 0.098(5) Uani 1 1 d . . . . .
O2 O 0.7799(7) 0.4260(5) 0.0510(4) 0.0300(10) Uani 1 1 d . . . . .
O3 O 0.9812(6) 0.5886(4) 0.0436(4) 0.0294(10) Uani 1 1 d . . . . .
O4 O 0.8244(7) 0.4303(5) -0.1036(3) 0.0307(11) Uani 1 1 d . . . . .
O5 O 0.6306(8) 0.1948(4) 0.5650(6) 0.0457(17) Uani 1 1 d . . . . .
O6 O 0.5040(8) 0.0610(5) 0.4013(4) 0.0345(12) Uani 1 1 d . . . . .
O7 O 0.5904(6) -0.0033(4) 0.5160(3) 0.0215(8) Uani 1 1 d . . . . .
N1 N 0.2230(6) 0.3761(4) 0.4551(3) 0.0175(8) Uani 1 1 d . . . . .
N2 N 0.4221(6) 0.3890(4) 0.5904(3) 0.0129(7) Uani 1 1 d . . . . .
N3 N 0.7154(6) 0.4877(4) 0.5666(3) 0.0156(8) Uani 1 1 d . . . . .
N4 N 0.5183(6) 0.3478(4) 0.3555(3) 0.0157(8) Uani 1 1 d . . . . .
N5 N 0.5533(6) 0.5615(4) 0.4225(3) 0.0145(8) Uani 1 1 d . . . . .
N6 N 0.4729(6) 0.6256(4) 0.5958(3) 0.0155(8) Uani 1 1 d . . . . .
N7 N 0.2960(8) 0.7014(6) 0.0153(5) 0.0302(12) Uani 1 1 d . . . . .
H1N7 H 0.2074 0.6638 0.0111 0.036 Uiso 1 1 d R U . . .
N8 N -0.1242(8) 0.0240(6) 0.6337(5) 0.0318(13) Uani 1 1 d . . . . .
H1N8 H -0.2032 0.0312 0.5940 0.038 Uiso 1 1 d R U . . .
N9 N 1.1779(9) 0.6800(5) 0.3154(5) 0.0314(13) Uani 1 1 d . . . . .
C1 C 0.2219(8) 0.2817(5) 0.9954(4) 0.0204(11) Uani 1 1 d . . . . .
C2 C 0.1211(8) 0.3228(5) 0.9565(4) 0.0208(11) Uani 1 1 d . . . . .
H2 H 0.0293 0.3385 0.9851 0.025 Uiso 1 1 calc R U . . .
C3 C 0.1593(8) 0.3401(5) 0.8744(4) 0.0198(10) Uani 1 1 d . . . . .
H3 H 0.0914 0.3667 0.8455 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2979(7) 0.3186(4) 0.8332(4) 0.0161(9) Uani 1 1 d . . . . .
C5 C 0.3937(8) 0.2770(5) 0.8746(4) 0.0193(10) Uani 1 1 d . . . . .
H5 H 0.4864 0.2617 0.8469 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3567(8) 0.2574(5) 0.9554(4) 0.0207(10) Uani 1 1 d . . . . .
H6 H 0.4219 0.2280 0.9829 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3413(7) 0.3408(4) 0.7478(4) 0.0146(9) Uani 1 1 d . . . . .
C8 C 0.2186(7) 0.3212(4) 0.6749(4) 0.0151(9) Uani 1 1 d . . . . .
H8 H 0.1061 0.2916 0.6787 0.018 Uiso 1 1 calc R U . . .
C9 C 0.2657(7) 0.3462(4) 0.5968(3) 0.0126(8) Uani 1 1 d . . . . .
C10 C 0.1507(7) 0.3313(4) 0.5149(4) 0.0135(8) Uani 1 1 d . . . . .
C11 C -0.0175(7) 0.2738(5) 0.4994(4) 0.0193(10) Uani 1 1 d . . . . .
H11 H -0.0653 0.2432 0.5426 0.023 Uiso 1 1 calc R U . . .
C12 C -0.1135(8) 0.2625(5) 0.4186(5) 0.0243(11) Uani 1 1 d . . . . .
H12 H -0.2283 0.2242 0.4060 0.029 Uiso 1 1 calc R U . . .
C13 C -0.0387(9) 0.3084(6) 0.3566(5) 0.0283(13) Uani 1 1 d . . . . .
H13 H -0.1007 0.3005 0.3004 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1278(9) 0.3655(6) 0.3790(4) 0.0257(12) Uani 1 1 d . . . . .
H14 H 0.1777 0.3993 0.3381 0.031 Uiso 1 1 calc R U . . .
C15 C 0.8604(8) 0.5378(5) 0.5494(4) 0.0209(11) Uani 1 1 d . . . . .
H15 H 0.8645 0.5560 0.4950 0.025 Uiso 1 1 calc R U . . .
C16 C 1.0074(8) 0.5650(6) 0.6073(5) 0.0224(11) Uani 1 1 d . . . . .
H16 H 1.1093 0.6024 0.5938 0.027 Uiso 1 1 calc R U . . .
C17 C 1.0004(7) 0.5359(5) 0.6846(4) 0.0204(10) Uani 1 1 d . . . . .
H17 H 1.0984 0.5529 0.7252 0.024 Uiso 1 1 calc R U . . .
C18 C 0.8493(7) 0.4815(5) 0.7035(4) 0.0180(10) Uani 1 1 d . . . . .
H18 H 0.8430 0.4606 0.7564 0.022 Uiso 1 1 calc R U . . .
C19 C 0.7093(7) 0.4591(4) 0.6435(3) 0.0135(8) Uani 1 1 d . . . . .
C20 C 0.5423(7) 0.4078(4) 0.6590(4) 0.0131(9) Uani 1 1 d . . . . .
C21 C 0.5037(7) 0.3828(4) 0.7385(4) 0.0141(9) Uani 1 1 d . . . . .
H21 H 0.5887 0.3946 0.7860 0.017 Uiso 1 1 calc R U . . .
C22 C 0.4314(8) 0.6524(5) 0.6841(4) 0.0193(10) Uani 1 1 d . . . . .
H22 H 0.4099 0.5968 0.7094 0.023 Uiso 1 1 calc R U . . .
C23 C 0.4179(9) 0.7586(5) 0.7412(4) 0.0216(11) Uani 1 1 d . . . . .
H23 H 0.3901 0.7757 0.8044 0.026 Uiso 1 1 calc R U . . .
C24 C 0.4463(9) 0.8370(5) 0.7027(4) 0.0239(12) Uani 1 1 d . . . . .
H24 H 0.4349 0.9091 0.7389 0.029 Uiso 1 1 calc R U . . .
C25 C 0.4916(9) 0.8125(5) 0.6115(4) 0.0223(11) Uani 1 1 d . . . . .
H25 H 0.5119 0.8667 0.5847 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5062(7) 0.7060(4) 0.5607(4) 0.0146(9) Uani 1 1 d . . . . .
C27 C 0.5634(7) 0.6710(4) 0.4647(4) 0.0151(9) Uani 1 1 d . . . . .
C28 C 0.6264(8) 0.7458(4) 0.4224(4) 0.0174(10) Uani 1 1 d . . . . .
H28 H 0.6287 0.8224 0.4527 0.021 Uiso 1 1 calc R U . . .
C29 C 0.6862(7) 0.7063(4) 0.3347(4) 0.0138(9) Uani 1 1 d . . . . .
C30 C 0.6764(7) 0.5913(4) 0.2920(4) 0.0163(9) Uani 1 1 d . . . . .
H30 H 0.7158 0.5615 0.2325 0.020 Uiso 1 1 calc R U . . .
C31 C 0.6085(7) 0.5221(4) 0.3380(3) 0.0136(9) Uani 1 1 d . . . . .
C32 C 0.5854(7) 0.3982(4) 0.2986(4) 0.0150(9) Uani 1 1 d . . . . .
C33 C 0.6284(8) 0.3388(5) 0.2105(4) 0.0190(10) Uani 1 1 d . . . . .
H33 H 0.6801 0.3762 0.1725 0.023 Uiso 1 1 calc R U . . .
C34 C 0.5925(9) 0.2218(5) 0.1800(4) 0.0241(12) Uani 1 1 d . . . . .
H34 H 0.6189 0.1781 0.1197 0.029 Uiso 1 1 calc R U . . .
C35 C 0.5194(9) 0.1700(5) 0.2366(4) 0.0238(12) Uani 1 1 d . . . . .
H35 H 0.4932 0.0903 0.2155 0.029 Uiso 1 1 calc R U . . .
C36 C 0.4845(8) 0.2349(4) 0.3245(4) 0.0181(10) Uani 1 1 d . . . . .
H36 H 0.4354 0.1991 0.3643 0.022 Uiso 1 1 calc R U . . .
C37 C 0.7541(7) 0.7833(4) 0.2872(4) 0.0160(9) Uani 1 1 d . . . . .
C38 C 0.7036(8) 0.8767(5) 0.3050(4) 0.0191(10) Uani 1 1 d . . . . .
H38 H 0.6281 0.8922 0.3489 0.023 Uiso 1 1 calc R U . . .
C39 C 0.7612(10) 0.9472(5) 0.2598(4) 0.0251(12) Uani 1 1 d . . . . .
H39 H 0.7269 1.0114 0.2726 0.030 Uiso 1 1 calc R U . . .
C40 C 0.8719(11) 0.9226(5) 0.1943(4) 0.0288(14) Uani 1 1 d . . . . .
C41 C 0.9246(10) 0.8319(5) 0.1769(5) 0.0290(14) Uani 1 1 d . . . . .
H41 H 1.0015 0.8171 0.1338 0.035 Uiso 1 1 calc R U . . .
C42 C 0.8645(9) 0.7618(5) 0.2228(4) 0.0226(11) Uani 1 1 d . . . . .
H42 H 0.8993 0.6977 0.2102 0.027 Uiso 1 1 calc R U . . .
C43 C 0.6743(7) 0.5601(5) 0.0049(4) 0.0179(10) Uani 1 1 d . . . . .
C44 C 0.6827(8) 0.6363(6) -0.0389(5) 0.0231(11) Uani 1 1 d . . . . .
H44 H 0.7721 0.6532 -0.0718 0.028 Uiso 1 1 calc R U . . .
C45 C 0.5622(8) 0.6863(6) -0.0343(5) 0.0245(11) Uani 1 1 d . . . . .
H45 H 0.5704 0.7379 -0.0632 0.029 Uiso 1 1 calc R U . . .
C46 C 0.4275(8) 0.6609(5) 0.0132(4) 0.0217(10) Uani 1 1 d . . . . .
C47 C 0.4203(8) 0.5849(5) 0.0554(4) 0.0204(10) Uani 1 1 d . . . . .
H47 H 0.3299 0.5663 0.0871 0.024 Uiso 1 1 calc R U . . .
C48 C 0.5407(7) 0.5367(5) 0.0519(4) 0.0187(10) Uani 1 1 d . . . . .
H48 H 0.5330 0.4864 0.0822 0.022 Uiso 1 1 calc R U . . .
C49 C 0.2789(8) 0.7783(5) -0.0210(4) 0.0222(11) Uani 1 1 d . . . . .
C50 C 0.1296(9) 0.7519(6) -0.0774(5) 0.0260(12) Uani 1 1 d . . . . .
H50 H 0.0471 0.6811 -0.0930 0.031 Uiso 1 1 calc R U . . .
C51 C 0.1004(10) 0.8272(6) -0.1107(5) 0.0305(13) Uani 1 1 d . . . . .
H51 H -0.0018 0.8077 -0.1486 0.037 Uiso 1 1 calc R U . . .
C52 C 0.2201(11) 0.9316(7) -0.0890(6) 0.0337(15) Uani 1 1 d . . . . .
H52 H 0.1998 0.9839 -0.1112 0.040 Uiso 1 1 calc R U . . .
C53 C 0.3684(10) 0.9576(6) -0.0348(6) 0.0327(15) Uani 1 1 d . . . . .
H53 H 0.4515 1.0276 -0.0214 0.039 Uiso 1 1 calc R U . . .
C54 C 0.3993(9) 0.8830(6) 0.0008(5) 0.0286(13) Uani 1 1 d . . . . .
H54 H 0.5011 0.9033 0.0394 0.034 Uiso 1 1 calc R U . . .
C55 C 0.3331(7) 0.0589(5) 0.5381(4) 0.0181(10) Uani 1 1 d . . . . .
C56 C 0.3185(7) 0.0606(5) 0.6300(4) 0.0201(10) Uani 1 1 d . . . . .
H56 H 0.4128 0.0712 0.6704 0.024 Uiso 1 1 calc R U . . .
C57 C 0.1672(8) 0.0470(5) 0.6635(4) 0.0207(10) Uani 1 1 d . . . . .
H57 H 0.1588 0.0482 0.7260 0.025 Uiso 1 1 calc R U . . .
C58 C 0.0267(7) 0.0314(5) 0.6031(4) 0.0197(10) Uani 1 1 d . . . . .
C59 C 0.0425(8) 0.0269(5) 0.5102(5) 0.0224(11) Uani 1 1 d . . . . .
H59 H -0.0516 0.0136 0.4682 0.027 Uiso 1 1 calc R U . . .
C60 C 0.1940(8) 0.0415(5) 0.4789(4) 0.0214(10) Uani 1 1 d . . . . .
H60 H 0.2026 0.0395 0.4162 0.026 Uiso 1 1 calc R U . . .
C61 C -0.1560(8) 0.0416(6) 0.7283(5) 0.0241(11) Uani 1 1 d . . . . .
C62 C -0.2283(8) 0.1244(5) 0.7765(5) 0.0260(12) Uani 1 1 d . . . . .
H62 H -0.2533 0.1681 0.7459 0.031 Uiso 1 1 calc R U . . .
C63 C -0.2635(10) 0.1423(7) 0.8696(6) 0.0374(17) Uani 1 1 d . . . . .
H63 H -0.3173 0.1958 0.9009 0.045 Uiso 1 1 calc R U . . .
C64 C -0.2217(10) 0.0840(8) 0.9161(6) 0.0374(16) Uani 1 1 d . . . . .
H64 H -0.2396 0.1005 0.9810 0.045 Uiso 1 1 calc R U . . .
C65 C -0.1526(10) -0.0001(8) 0.8684(6) 0.0353(15) Uani 1 1 d . . . . .
H65 H -0.1267 -0.0424 0.9003 0.042 Uiso 1 1 calc R U . . .
C66 C -0.1213(9) -0.0225(7) 0.7744(5) 0.0295(13) Uani 1 1 d . . . . .
H66 H -0.0766 -0.0811 0.7417 0.035 Uiso 1 1 calc R U . . .
C67 C 1.2675(11) 0.7579(7) 0.2764(6) 0.0369(16) Uani 1 1 d . . . . .
H67A H 1.3043 0.8353 0.3275 0.055 Uiso 1 1 calc R U . . .
H67B H 1.1959 0.7540 0.2234 0.055 Uiso 1 1 calc R U . . .
H67C H 1.3628 0.7370 0.2520 0.055 Uiso 1 1 calc R U . . .
C68 C 1.1281(14) 0.5597(7) 0.2520(7) 0.045(2) Uani 1 1 d . . . . .
H68A H 1.2257 0.5368 0.2373 0.068 Uiso 1 1 calc R U . . .
H68B H 1.0635 0.5450 0.1918 0.068 Uiso 1 1 calc R U . . .
H68C H 1.0617 0.5161 0.2842 0.068 Uiso 1 1 calc R U . . .
C69 C 1.1559(16) 0.7168(9) 0.4072(7) 0.054(3) Uani 1 1 d . . . . .
H69 H 1.1893 0.7963 0.4453 0.065 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
Br1 C1 1.905(5) . ?
Br2 C40 1.891(6) . ?
Co1 N2 2.044(5) . ?
Co1 N5 2.045(5) . ?
Co1 N1 2.135(5) . ?
Co1 N3 2.138(5) . ?
Co1 N4 2.159(5) . ?
Co1 N6 2.189(5) . ?
S1 O6 1.447(6) . ?
S1 O5 1.447(5) . ?
S1 O7 1.465(4) . ?
S1 C55 1.770(6) . ?
S2 O2 1.444(5) . ?
S2 O4 1.446(5) . ?
S2 O3 1.465(5) . ?
S2 C43 1.763(6) . ?
O1 C69 1.224(12) . ?
N1 C14 1.340(7) . ?
N1 C10 1.351(7) . ?
N2 C9 1.328(7) . ?
N2 C20 1.350(7) . ?
N3 C15 1.326(8) . ?
N3 C19 1.368(7) . ?
N4 C32 1.345(7) . ?
N4 C36 1.349(6) . ?
N5 C27 1.340(6) . ?
N5 C31 1.341(6) . ?
N6 C22 1.333(7) . ?
N6 C26 1.356(7) . ?
N7 C46 1.392(8) . ?
N7 C49 1.397(9) . ?
N7 H1N7 0.7721 . ?
N8 C58 1.382(8) . ?
N8 C61 1.410(9) . ?
N8 H1N8 0.9521 . ?
N9 C69 1.323(12) . ?
N9 C67 1.450(9) . ?
N9 C68 1.454(10) . ?
C1 C6 1.389(9) . ?
C1 C2 1.392(9) . ?
C2 C3 1.387(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(8) . ?
C4 C7 1.479(7) . ?
C5 C6 1.380(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C21 1.385(8) . ?
C7 C8 1.404(7) . ?
C8 C9 1.396(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.487(7) . ?
C10 C11 1.398(7) . ?
C11 C12 1.398(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.395(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.476(8) . ?
C20 C21 1.401(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.491(7) . ?
C27 C28 1.394(7) . ?
C28 C29 1.401(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.408(7) . ?
C29 C37 1.486(7) . ?
C30 C31 1.388(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.493(7) . ?
C32 C33 1.388(7) . ?
C33 C34 1.398(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.387(8) . ?
C37 C42 1.389(8) . ?
C38 C39 1.373(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.408(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.365(10) . ?
C41 C42 1.383(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.395(8) . ?
C43 C44 1.419(8) . ?
C44 C45 1.386(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.412(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.401(8) . ?
C47 C48 1.370(9) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.401(9) . ?
C49 C50 1.403(9) . ?
C50 C51 1.382(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.396(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.403(11) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.389(8) . ?
C55 C56 1.397(8) . ?
C56 C57 1.400(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.418(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.400(9) . ?
C59 C60 1.388(9) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.400(10) . ?
C61 C62 1.402(9) . ?
C62 C63 1.396(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.359(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.395(12) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(10) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 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 N5 168.53(17) . . ?
N2 Co1 N1 75.85(18) . . ?
N5 Co1 N1 108.91(19) . . ?
N2 Co1 N3 77.00(18) . . ?
N5 Co1 N3 99.31(19) . . ?
N1 Co1 N3 151.61(19) . . ?
N2 Co1 N4 115.12(17) . . ?
N5 Co1 N4 75.77(17) . . ?
N1 Co1 N4 89.92(19) . . ?
N3 Co1 N4 94.11(18) . . ?
N2 Co1 N6 93.12(17) . . ?
N5 Co1 N6 76.06(17) . . ?
N1 Co1 N6 97.34(19) . . ?
N3 Co1 N6 92.28(18) . . ?
N4 Co1 N6 151.76(18) . . ?
O6 S1 O5 113.6(4) . . ?
O6 S1 O7 112.7(3) . . ?
O5 S1 O7 110.9(4) . . ?
O6 S1 C55 106.3(3) . . ?
O5 S1 C55 107.5(3) . . ?
O7 S1 C55 105.3(3) . . ?
O2 S2 O4 113.1(3) . . ?
O2 S2 O3 112.8(3) . . ?
O4 S2 O3 112.4(3) . . ?
O2 S2 C43 105.6(3) . . ?
O4 S2 C43 106.3(3) . . ?
O3 S2 C43 105.9(3) . . ?
C14 N1 C10 118.0(5) . . ?
C14 N1 Co1 126.5(4) . . ?
C10 N1 Co1 115.5(3) . . ?
C9 N2 C20 120.7(5) . . ?
C9 N2 Co1 119.7(3) . . ?
C20 N2 Co1 118.2(4) . . ?
C15 N3 C19 118.7(5) . . ?
C15 N3 Co1 126.5(4) . . ?
C19 N3 Co1 114.5(4) . . ?
C32 N4 C36 119.2(5) . . ?
C32 N4 Co1 115.5(3) . . ?
C36 N4 Co1 125.3(4) . . ?
C27 N5 C31 119.6(5) . . ?
C27 N5 Co1 120.0(4) . . ?
C31 N5 Co1 119.9(3) . . ?
C22 N6 C26 118.2(5) . . ?
C22 N6 Co1 127.2(4) . . ?
C26 N6 Co1 114.5(3) . . ?
C46 N7 C49 127.4(6) . . ?
C46 N7 H1N7 121.3 . . ?
C49 N7 H1N7 104.4 . . ?
C58 N8 C61 125.9(6) . . ?
C58 N8 H1N8 115.3 . . ?
C61 N8 H1N8 115.8 . . ?
C69 N9 C67 121.1(7) . . ?
C69 N9 C68 121.7(7) . . ?
C67 N9 C68 116.9(7) . . ?
C6 C1 C2 122.7(5) . . ?
C6 C1 Br1 118.9(5) . . ?
C2 C1 Br1 118.4(5) . . ?
C3 C2 C1 117.7(6) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 C7 120.3(5) . . ?
C3 C4 C7 120.7(5) . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 118.5(6) . . ?
C5 C6 H6 120.8 . . ?
C1 C6 H6 120.8 . . ?
C21 C7 C8 118.7(5) . . ?
C21 C7 C4 120.6(5) . . ?
C8 C7 C4 120.7(5) . . ?
C9 C8 C7 118.6(5) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
N2 C9 C8 121.9(5) . . ?
N2 C9 C10 113.2(4) . . ?
C8 C9 C10 124.9(5) . . ?
N1 C10 C11 122.5(5) . . ?
N1 C10 C9 114.3(5) . . ?
C11 C10 C9 123.2(5) . . ?
C10 C11 C12 118.3(5) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C13 C12 C11 119.1(6) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 118.3(6) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
N1 C14 C13 123.7(6) . . ?
N1 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
N3 C15 C16 123.1(6) . . ?
N3 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C17 C16 C15 117.9(6) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 118.3(5) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
N3 C19 C18 121.9(5) . . ?
N3 C19 C20 114.6(5) . . ?
C18 C19 C20 123.5(5) . . ?
N2 C20 C21 120.4(5) . . ?
N2 C20 C19 114.4(5) . . ?
C21 C20 C19 125.2(5) . . ?
C7 C21 C20 119.8(5) . . ?
C7 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
N6 C22 C23 123.1(5) . . ?
N6 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C24 C23 C22 117.6(5) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
C23 C24 C25 120.8(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 117.9(5) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
N6 C26 C25 122.3(5) . . ?
N6 C26 C27 114.3(4) . . ?
C25 C26 C27 123.4(5) . . ?
N5 C27 C28 122.1(5) . . ?
N5 C27 C26 114.6(4) . . ?
C28 C27 C26 123.3(4) . . ?
C27 C28 C29 119.1(5) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 118.0(5) . . ?
C28 C29 C37 120.7(4) . . ?
C30 C29 C37 121.3(5) . . ?
C31 C30 C29 119.2(5) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
N5 C31 C30 122.1(5) . . ?
N5 C31 C32 113.5(4) . . ?
C30 C31 C32 124.4(5) . . ?
N4 C32 C33 122.3(5) . . ?
N4 C32 C31 114.4(5) . . ?
C33 C32 C31 123.3(5) . . ?
C32 C33 C34 117.5(5) . . ?
C32 C33 H33 121.3 . . ?
C34 C33 H33 121.3 . . ?
C35 C34 C33 120.2(5) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 119.2(5) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N4 C36 C35 121.6(5) . . ?
N4 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C42 119.0(5) . . ?
C38 C37 C29 119.8(5) . . ?
C42 C37 C29 121.2(5) . . ?
C39 C38 C37 120.8(6) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 118.9(6) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C41 C40 C39 121.1(6) . . ?
C41 C40 Br2 120.1(5) . . ?
C39 C40 Br2 118.8(5) . . ?
C40 C41 C42 119.0(6) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C41 C42 C37 121.2(6) . . ?
C41 C42 H42 119.4 . . ?
C37 C42 H42 119.4 . . ?
C48 C43 C44 117.9(6) . . ?
C48 C43 S2 121.2(5) . . ?
C44 C43 S2 120.9(5) . . ?
C45 C44 C43 120.9(6) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 120.3(6) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
N7 C46 C47 118.0(6) . . ?
N7 C46 C45 123.7(6) . . ?
C47 C46 C45 118.2(6) . . ?
C48 C47 C46 121.5(6) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C43 121.3(6) . . ?
C47 C48 H48 119.3 . . ?
C43 C48 H48 119.3 . . ?
N7 C49 C54 123.3(6) . . ?
N7 C49 C50 118.0(6) . . ?
C54 C49 C50 118.5(6) . . ?
C51 C50 C49 121.2(6) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C52 120.4(7) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 118.8(7) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C52 C53 C54 121.6(7) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C49 C54 C53 119.5(7) . . ?
C49 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C60 C55 C56 119.0(6) . . ?
C60 C55 S1 122.3(5) . . ?
C56 C55 S1 118.7(5) . . ?
C55 C56 C57 121.2(5) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C56 C57 C58 119.3(5) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 H57 120.3 . . ?
N8 C58 C59 118.9(6) . . ?
N8 C58 C57 122.3(6) . . ?
C59 C58 C57 118.8(6) . . ?
C60 C59 C58 120.7(6) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C55 120.9(6) . . ?
C59 C60 H60 119.5 . . ?
C55 C60 H60 119.5 . . ?
C66 C61 C62 119.2(6) . . ?
C66 C61 N8 122.2(6) . . ?
C62 C61 N8 118.6(6) . . ?
C63 C62 C61 119.8(7) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C64 C63 C62 120.8(7) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 C65 120.0(7) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 120.4(7) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C61 119.7(7) . . ?
C65 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?
N9 C67 H67A 109.5 . . ?
N9 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N9 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N9 C68 H68A 109.5 . . ?
N9 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N9 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O1 C69 N9 123.3(10) . . ?
O1 C69 H69 118.4 . . ?
N9 C69 H69 118.4 . . ?

_refine_diff_density_max         1.877
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.219


# start Validation Reply Form
_vrf_PLAT915_2-150K              
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage
RESPONSE: This ALERT level B reflects that it's difficult to determin the 
absolute structure of this crystal based the present data. 
However, we don't concern about the absolute structre but the 
magnetic properties of this complex. 
And the present refinement result is sufficient for the study of 
the structure-property relationship.
;
# start Validation Reply Form
_vrf_PLAT939_2-150K              
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S 
RESPONSE: This ALERT level B reflects that the presence of large outliers in the data set. 
We think the possible reason triggered that large S value is the relatively poor quality 
of the crystal after staying a long time during heating and cooling processes 
at the machine.
;
# end Validation Reply Form
