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

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

data_S138_0m
_database_code_depnum_ccdc_archive 'CCDC 1860466'
_audit_update_record             
;
2018-08-06 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            S138
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H42 Br4 Co3 N6 O8 S2, H2 O'
_chemical_formula_sum            'C44 H44 Br4 Co3 N6 O9 S2'
_chemical_formula_weight         1361.40

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6619(6)
_cell_length_b                   13.1449(6)
_cell_length_c                   29.4958(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.1090(15)
_cell_angle_gamma                90
_cell_volume                     5244.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9053
_cell_measurement_theta_min      2.3347
_cell_measurement_theta_max      26.3852

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             2700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    4.122
_shelx_estimated_absorpt_T_min   0.402
_shelx_estimated_absorpt_T_max   0.508
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_process_details   
; 
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. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            93677
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.160
_diffrn_reflns_theta_max         26.438
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10778
_reflns_number_gt                9466
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_publication_material  ?
_refine_special_details          
; 
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. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+9.8138P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10778
_refine_ls_number_parameters     637
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.003
_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 0.78002(2) 0.56235(3) 0.65422(2) 0.01369(8) Uani 1 1 d . . . . .
O1 O 0.67727(12) 0.64387(14) 0.67241(6) 0.0142(4) Uani 1 1 d . . . . .
Br1 Br 0.70790(2) 0.87995(3) 0.84912(2) 0.03093(8) Uani 1 1 d . . . . .
N1 N 0.82758(16) 0.52195(18) 0.71609(8) 0.0167(5) Uani 1 1 d . . . . .
Co2 Co 0.57645(2) 0.64397(3) 0.60999(2) 0.01181(8) Uani 1 1 d . . . . .
O2 O 0.71897(13) 0.60617(14) 0.59481(6) 0.0155(4) Uani 1 1 d . . . . .
Br2 Br 0.95459(3) 0.74143(3) 0.44775(2) 0.03826(9) Uani 1 1 d . . . . .
N2 N 0.87794(16) 0.48604(18) 0.62781(8) 0.0186(5) Uani 1 1 d . . . . .
C1 C 0.7708(2) 0.6340(2) 0.56187(9) 0.0175(6) Uani 1 1 d . . . . .
C2 C 0.7304(2) 0.7008(2) 0.52750(10) 0.0230(6) Uani 1 1 d . . . . .
H2 H 0.665007 0.725634 0.527346 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7846(2) 0.7313(2) 0.49360(11) 0.0284(7) Uani 1 1 d . . . . .
H3 H 0.756464 0.776672 0.470281 0.034 Uiso 1 1 calc R U . . .
Co3 Co 0.40926(2) 0.80348(3) 0.59430(2) 0.01017(7) Uani 1 1 d . . . . .
O3 O 0.55007(12) 0.80162(13) 0.59373(6) 0.0127(4) Uani 1 1 d . . . . .
Br3 Br 0.81085(2) 1.16835(2) 0.58779(2) 0.02469(7) Uani 1 1 d . . . . .
N3 N 0.86607(16) 0.67652(18) 0.65947(8) 0.0186(5) Uani 1 1 d . . . . .
C4 C 0.8801(2) 0.6953(2) 0.49377(11) 0.0275(7) Uani 1 1 d . . . . .
O4 O 0.44006(12) 0.68137(13) 0.62798(6) 0.0123(4) Uani 1 1 d . . . . .
Br4 Br 0.25988(2) 0.59047(3) 0.79859(2) 0.02727(7) Uani 1 1 d . . . . .
N4 N 0.39191(15) 0.92850(17) 0.55953(7) 0.0133(4) Uani 1 1 d . . . . .
C5 C 0.9204(2) 0.6268(2) 0.52563(10) 0.0248(7) Uani 1 1 d . . . . .
H5 H 0.984765 0.600507 0.524370 0.030 Uiso 1 1 calc R U . . .
N5 N 0.27077(15) 0.78559(16) 0.59841(7) 0.0133(4) Uani 1 1 d . . . . .
C6 C 0.8667(2) 0.5949(2) 0.56043(10) 0.0206(6) Uani 1 1 d . . . . .
N6 N 0.42531(15) 0.88043(16) 0.64927(7) 0.0127(4) Uani 1 1 d . . . . .
C7 C 0.9076(2) 0.5144(2) 0.59047(10) 0.0227(6) Uani 1 1 d . . . . .
H7 H 0.962384 0.478613 0.581675 0.027 Uiso 1 1 calc R U . . .
C9 C 0.9179(2) 0.3904(2) 0.64858(10) 0.0236(6) Uani 1 1 d . . . . .
H9A H 0.971951 0.367049 0.632031 0.028 Uiso 1 1 calc R U . . .
H9B H 0.865152 0.338206 0.644270 0.028 Uiso 1 1 calc R U . . .
O1AC O 0.70504(13) 0.44046(14) 0.65147(6) 0.0175(4) Uani 1 1 d . . . . .
O4AC O 0.38322(13) 0.73296(14) 0.53740(6) 0.0167(4) Uani 1 1 d . . . . .
C10 C 0.9574(2) 0.3974(2) 0.69941(10) 0.0248(7) Uani 1 1 d . . . . .
C11 C 0.8725(2) 0.4212(2) 0.72623(10) 0.0230(6) Uani 1 1 d . . . . .
H11A H 0.820772 0.368550 0.719287 0.028 Uiso 1 1 calc R U . . .
H11B H 0.897335 0.417344 0.759379 0.028 Uiso 1 1 calc R U . . .
C13 C 0.81116(19) 0.5751(2) 0.75066(9) 0.0188(6) Uani 1 1 d . . . . .
H13 H 0.839552 0.550876 0.779932 0.023 Uiso 1 1 calc R U . . .
C14 C 0.75449(19) 0.6672(2) 0.74994(9) 0.0163(5) Uani 1 1 d . . . . .
C15 C 0.68971(18) 0.6989(2) 0.71109(9) 0.0139(5) Uani 1 1 d . . . . .
C16 C 0.63299(19) 0.7858(2) 0.71422(9) 0.0177(6) Uani 1 1 d . . . . .
H16 H 0.590087 0.808855 0.688076 0.021 Uiso 1 1 calc R U . . .
C17 C 0.6383(2) 0.8392(2) 0.75499(10) 0.0204(6) Uani 1 1 d . . . . .
H17 H 0.598898 0.898211 0.756752 0.024 Uiso 1 1 calc R U . . .
C18 C 0.7010(2) 0.8063(2) 0.79315(10) 0.0201(6) Uani 1 1 d . . . . .
C19 C 0.75776(19) 0.7209(2) 0.79126(9) 0.0194(6) Uani 1 1 d . . . . .
H19 H 0.799293 0.698083 0.817866 0.023 Uiso 1 1 calc R U . . .
C20 C 1.0401(2) 0.4759(3) 0.70896(12) 0.0342(8) Uani 1 1 d . . . . .
H20A H 1.065708 0.475804 0.741713 0.051 Uiso 1 1 calc R U . . .
H20B H 1.014142 0.543547 0.699962 0.051 Uiso 1 1 calc R U . . .
H20C H 1.093478 0.458703 0.691340 0.051 Uiso 1 1 calc R U . . .
C21 C 0.9952(3) 0.2908(3) 0.71414(12) 0.0372(8) Uani 1 1 d . . . . .
H21A H 1.024477 0.292189 0.746449 0.056 Uiso 1 1 calc R U . . .
H21B H 1.045378 0.269678 0.695362 0.056 Uiso 1 1 calc R U . . .
H21C H 0.940040 0.242542 0.710028 0.056 Uiso 1 1 calc R U . . .
C1' C 0.40010(19) 0.66104(19) 0.66601(9) 0.0128(5) Uani 1 1 d . . . . .
C2' C 0.45462(19) 0.6132(2) 0.70352(9) 0.0153(5) Uani 1 1 d . . . . .
H2' H 0.520836 0.592954 0.702014 0.018 Uiso 1 1 calc R U . . .
C3' C 0.4132(2) 0.5948(2) 0.74299(9) 0.0174(6) Uani 1 1 d . . . . .
H3' H 0.451952 0.565148 0.768910 0.021 Uiso 1 1 calc R U . . .
C4' C 0.3151(2) 0.6198(2) 0.74460(9) 0.0178(6) Uani 1 1 d . . . . .
C5' C 0.2585(2) 0.6639(2) 0.70785(9) 0.0170(6) Uani 1 1 d . . . . .
H5' H 0.190797 0.678670 0.708924 0.020 Uiso 1 1 calc R U . . .
C6' C 0.30124(19) 0.6869(2) 0.66864(9) 0.0142(5) Uani 1 1 d . . . . .
C7' C 0.24020(19) 0.7366(2) 0.63143(9) 0.0154(5) Uani 1 1 d . . . . .
H7' H 0.170699 0.732762 0.631222 0.018 Uiso 1 1 calc R U . . .
C9' C 0.19431(19) 0.8260(2) 0.56291(9) 0.0176(6) Uani 1 1 d . . . . .
H9'A H 0.128481 0.813844 0.572239 0.021 Uiso 1 1 calc R U . . .
H9'B H 0.197021 0.788638 0.533967 0.021 Uiso 1 1 calc R U . . .
C10' C 0.20619(19) 0.9393(2) 0.55442(9) 0.0168(6) Uani 1 1 d . . . . .
C11' C 0.29800(19) 0.9542(2) 0.53105(9) 0.0173(6) Uani 1 1 d . . . . .
H11C H 0.291243 0.911719 0.503055 0.021 Uiso 1 1 calc R U . . .
H11D H 0.300719 1.026124 0.521398 0.021 Uiso 1 1 calc R U . . .
C13' C 0.46345(19) 0.9916(2) 0.55859(9) 0.0150(5) Uani 1 1 d . . . . .
H13' H 0.446987 1.054275 0.543358 0.018 Uiso 1 1 calc R U . . .
C14' C 0.56552(19) 0.9788(2) 0.57785(8) 0.0145(5) Uani 1 1 d . . . . .
C15' C 0.60524(19) 0.8842(2) 0.59363(8) 0.0128(5) Uani 1 1 d . . . . .
C16' C 0.70784(19) 0.8775(2) 0.60772(9) 0.0162(5) Uani 1 1 d . . . . .
H16' H 0.735853 0.814457 0.618668 0.019 Uiso 1 1 calc R U . . .
C17' C 0.7682(2) 0.9607(2) 0.60588(9) 0.0177(6) Uani 1 1 d . . . . .
H17' H 0.837377 0.954905 0.615301 0.021 Uiso 1 1 calc R U . . .
C18' C 0.7274(2) 1.0531(2) 0.59019(9) 0.0175(6) Uani 1 1 d . . . . .
C19' C 0.6280(2) 1.0632(2) 0.57633(9) 0.0166(5) Uani 1 1 d . . . . .
H19' H 0.601294 1.127025 0.565720 0.020 Uiso 1 1 calc R U . . .
C20' C 0.1166(2) 0.9727(2) 0.52051(10) 0.0227(6) Uani 1 1 d . . . . .
H20D H 0.124036 1.044345 0.512481 0.034 Uiso 1 1 calc R U . . .
H20E H 0.056307 0.964184 0.534570 0.034 Uiso 1 1 calc R U . . .
H20F H 0.112286 0.930887 0.492789 0.034 Uiso 1 1 calc R U . . .
C21' C 0.2105(2) 1.0016(2) 0.59839(9) 0.0202(6) Uani 1 1 d . . . . .
H21D H 0.215272 1.074087 0.591209 0.030 Uiso 1 1 calc R U . . .
H21E H 0.268445 0.981204 0.619899 0.030 Uiso 1 1 calc R U . . .
H21F H 0.150401 0.989539 0.612253 0.030 Uiso 1 1 calc R U . . .
C1AC C 0.4322(2) 0.6593(2) 0.52344(9) 0.0207(6) Uani 1 1 d . . . . .
C2AC C 0.3881(3) 0.6158(3) 0.47784(12) 0.0509(12) Uani 1 1 d . . . . .
H2AA H 0.317529 0.632498 0.471908 0.076 Uiso 1 1 calc R U . . .
H2AB H 0.396317 0.541714 0.478340 0.076 Uiso 1 1 calc R U . . .
H2AC H 0.421735 0.644822 0.453610 0.076 Uiso 1 1 calc R U . . .
O2AC O 0.55293(13) 0.49462(14) 0.62316(6) 0.0162(4) Uani 1 1 d . . . . .
C2Z C 0.40201(18) 0.9010(2) 0.68467(9) 0.0145(5) Uani 1 1 d . . . . .
S3Z S 0.37054(6) 0.93091(6) 0.73389(2) 0.02607(17) Uani 1 1 d . . . . .
C1A' C 0.61254(19) 0.4283(2) 0.63928(9) 0.0150(5) Uani 1 1 d . . . . .
C2A' C 0.5756(2) 0.3222(2) 0.64621(11) 0.0235(6) Uani 1 1 d . . . . .
H2AD H 0.625660 0.272722 0.639913 0.035 Uiso 1 1 calc R U . . .
H2AE H 0.514312 0.310470 0.625306 0.035 Uiso 1 1 calc R U . . .
H2AF H 0.562975 0.314454 0.677909 0.035 Uiso 1 1 calc R U . . .
C2Z' C 0.92285(19) 0.7406(2) 0.65630(9) 0.0175(6) Uani 1 1 d . . . . .
S3Z' S 1.00183(5) 0.83176(6) 0.65204(3) 0.02751(17) Uani 1 1 d . . . . .
O1W O 0.3777(7) 0.4328(6) 0.5553(3) 0.146(7) Uani 0.408(8) 1 d G . P . .
H1WA H 0.427095 0.461990 0.572267 0.219 Uiso 0.408(8) 1 d G U P . .
H1WB H 0.328465 0.475131 0.550317 0.219 Uiso 0.408(8) 1 d G U P . .
O2W O 0.3961(8) 0.2070(6) 0.5711(5) 0.059(6) Uani 0.198(7) 1 d G . P . .
H2WA H 0.401530 0.272460 0.567780 0.089 Uiso 0.198(7) 1 d G U P . .
H2WB H 0.397258 0.192687 0.599929 0.089 Uiso 0.198(7) 1 d G U P . .
O3W O 0.1931(9) 0.5412(7) 0.5562(5) 0.207(11) Uani 0.394(9) 1 d G . P . .
H3WA H 0.163478 0.577039 0.533514 0.310 Uiso 0.394(9) 1 d G U P . .
H3WB H 0.158695 0.542828 0.578843 0.310 Uiso 0.394(9) 1 d G U P . .
O3AC O 0.51002(14) 0.62172(14) 0.54388(6) 0.0181(4) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1AC 1.8973(19) . ?
Co1 N3 1.899(2) . ?
Co1 O1 1.9025(17) . ?
Co1 O2 1.9199(18) . ?
Co1 N2 1.923(2) . ?
Co1 N1 1.924(2) . ?
O1 C15 1.342(3) . ?
O1 Co2 2.1381(18) . ?
Br1 C18 1.905(3) . ?
N1 C13 1.281(4) . ?
N1 C11 1.472(4) . ?
Co2 O2AC 2.0355(19) . ?
Co2 O3AC 2.0525(18) . ?
Co2 O4 2.0674(17) . ?
Co2 O2 2.1178(17) . ?
Co2 O3 2.1459(18) . ?
O2 C1 1.332(3) . ?
Br2 C4 1.907(3) . ?
N2 C7 1.282(4) . ?
N2 C9 1.469(4) . ?
C1 C2 1.395(4) . ?
C1 C6 1.413(4) . ?
C2 C3 1.385(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
Co3 N6 1.897(2) . ?
Co3 O4 1.9032(17) . ?
Co3 O4AC 1.9065(18) . ?
Co3 O3 1.9263(17) . ?
Co3 N5 1.927(2) . ?
Co3 N4 1.934(2) . ?
O3 C15' 1.322(3) . ?
Br3 C18' 1.903(3) . ?
N3 C2Z' 1.158(4) . ?
C4 C5 1.361(5) . ?
O4 C1' 1.342(3) . ?
Br4 C4' 1.896(3) . ?
N4 C13' 1.285(3) . ?
N4 C11' 1.470(3) . ?
C5 C6 1.407(4) . ?
C5 H5 0.9500 . ?
N5 C7' 1.286(3) . ?
N5 C9' 1.470(3) . ?
C6 C7 1.441(4) . ?
N6 C2Z 1.165(3) . ?
C7 H7 0.9500 . ?
C9 C10 1.523(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O1AC C1A' 1.274(3) . ?
O4AC C1AC 1.277(3) . ?
C10 C11 1.525(4) . ?
C10 C20 1.526(5) . ?
C10 C21 1.535(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.436(4) . ?
C13 H13 0.9500 . ?
C14 C19 1.403(4) . ?
C14 C15 1.409(4) . ?
C15 C16 1.390(4) . ?
C16 C17 1.385(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(4) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C1' C2' 1.394(4) . ?
C1' C6' 1.406(4) . ?
C2' C3' 1.385(4) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.387(4) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.368(4) . ?
C5' C6' 1.400(4) . ?
C5' H5' 0.9500 . ?
C6' C7' 1.438(4) . ?
C7' H7' 0.9500 . ?
C9' C10' 1.523(4) . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
C10' C11' 1.527(4) . ?
C10' C21' 1.528(4) . ?
C10' C20' 1.531(4) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C13' C14' 1.440(4) . ?
C13' H13' 0.9500 . ?
C14' C19' 1.405(4) . ?
C14' C15' 1.408(4) . ?
C15' C16' 1.408(4) . ?
C16' C17' 1.375(4) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.389(4) . ?
C17' H17' 0.9500 . ?
C18' C19' 1.369(4) . ?
C19' H19' 0.9500 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C1AC O3AC 1.248(3) . ?
C1AC C2AC 1.507(4) . ?
C2AC H2AA 0.9800 . ?
C2AC H2AB 0.9800 . ?
C2AC H2AC 0.9800 . ?
O2AC C1A' 1.241(3) . ?
C2Z S3Z 1.620(3) . ?
C1A' C2A' 1.506(4) . ?
C2A' H2AD 0.9800 . ?
C2A' H2AE 0.9800 . ?
C2A' H2AF 0.9800 . ?
C2Z' S3Z' 1.629(3) . ?
O1W H1WA 0.8698 . ?
O1W H1WB 0.8701 . ?
O2W H2WA 0.8700 . ?
O2W H2WB 0.8697 . ?
O3W H3WA 0.8702 . ?
O3W H3WB 0.8699 . ?

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
O1AC Co1 N3 174.32(9) . . ?
O1AC Co1 O1 94.14(8) . . ?
N3 Co1 O1 90.28(9) . . ?
O1AC Co1 O2 92.97(8) . . ?
N3 Co1 O2 91.23(9) . . ?
O1 Co1 O2 81.12(7) . . ?
O1AC Co1 N2 86.81(9) . . ?
N3 Co1 N2 89.27(10) . . ?
O1 Co1 N2 172.48(9) . . ?
O2 Co1 N2 91.39(9) . . ?
O1AC Co1 N1 85.15(9) . . ?
N3 Co1 N1 91.06(10) . . ?
O1 Co1 N1 92.97(8) . . ?
O2 Co1 N1 173.67(8) . . ?
N2 Co1 N1 94.54(10) . . ?
C15 O1 Co1 122.26(15) . . ?
C15 O1 Co2 136.13(16) . . ?
Co1 O1 Co2 99.72(8) . . ?
C13 N1 C11 116.3(2) . . ?
C13 N1 Co1 122.06(19) . . ?
C11 N1 Co1 121.09(18) . . ?
O2AC Co2 O3AC 89.04(8) . . ?
O2AC Co2 O4 90.47(7) . . ?
O3AC Co2 O4 89.08(7) . . ?
O2AC Co2 O2 89.35(7) . . ?
O3AC Co2 O2 93.56(7) . . ?
O4 Co2 O2 177.35(7) . . ?
O2AC Co2 O1 86.27(7) . . ?
O3AC Co2 O1 164.33(7) . . ?
O4 Co2 O1 105.88(7) . . ?
O2 Co2 O1 71.47(7) . . ?
O2AC Co2 O3 161.43(7) . . ?
O3AC Co2 O3 83.54(7) . . ?
O4 Co2 O3 72.47(7) . . ?
O2 Co2 O3 108.04(7) . . ?
O1 Co2 O3 105.10(7) . . ?
C1 O2 Co1 122.74(16) . . ?
C1 O2 Co2 133.59(17) . . ?
Co1 O2 Co2 99.87(8) . . ?
C7 N2 C9 117.6(2) . . ?
C7 N2 Co1 121.3(2) . . ?
C9 N2 Co1 121.07(18) . . ?
O2 C1 C2 120.4(2) . . ?
O2 C1 C6 120.9(2) . . ?
C2 C1 C6 118.8(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
N6 Co3 O4 90.76(8) . . ?
N6 Co3 O4AC 175.07(8) . . ?
O4 Co3 O4AC 92.84(8) . . ?
N6 Co3 O3 91.09(8) . . ?
O4 Co3 O3 81.16(7) . . ?
O4AC Co3 O3 92.79(8) . . ?
N6 Co3 N5 90.43(9) . . ?
O4 Co3 N5 90.63(8) . . ?
O4AC Co3 N5 86.16(9) . . ?
O3 Co3 N5 171.67(9) . . ?
N6 Co3 N4 89.48(9) . . ?
O4 Co3 N4 174.26(8) . . ?
O4AC Co3 N4 87.28(9) . . ?
O3 Co3 N4 93.10(8) . . ?
N5 Co3 N4 95.10(9) . . ?
C15' O3 Co3 124.05(16) . . ?
C15' O3 Co2 135.71(16) . . ?
Co3 O3 Co2 98.44(7) . . ?
C2Z' N3 Co1 169.2(2) . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 Br2 119.8(2) . . ?
C3 C4 Br2 119.1(2) . . ?
C1' O4 Co3 121.22(15) . . ?
C1' O4 Co2 130.91(16) . . ?
Co3 O4 Co2 101.97(8) . . ?
C13' N4 C11' 116.4(2) . . ?
C13' N4 Co3 121.55(18) . . ?
C11' N4 Co3 122.00(17) . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7' N5 C9' 116.5(2) . . ?
C7' N5 Co3 122.37(18) . . ?
C9' N5 Co3 121.09(17) . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C7 118.1(3) . . ?
C1 C6 C7 122.0(3) . . ?
C2Z N6 Co3 151.1(2) . . ?
N2 C7 C6 126.8(3) . . ?
N2 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
N2 C9 C10 114.7(2) . . ?
N2 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N2 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C1A' O1AC Co1 128.76(18) . . ?
C1AC O4AC Co3 127.67(18) . . ?
C9 C10 C11 109.5(2) . . ?
C9 C10 C20 111.9(3) . . ?
C11 C10 C20 111.3(3) . . ?
C9 C10 C21 106.4(3) . . ?
C11 C10 C21 106.9(3) . . ?
C20 C10 C21 110.7(3) . . ?
N1 C11 C10 113.9(2) . . ?
N1 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
N1 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N1 C13 C14 127.0(3) . . ?
N1 C13 H13 116.5 . . ?
C14 C13 H13 116.5 . . ?
C19 C14 C15 119.8(2) . . ?
C19 C14 C13 117.4(2) . . ?
C15 C14 C13 122.5(2) . . ?
O1 C15 C16 119.6(2) . . ?
O1 C15 C14 121.5(2) . . ?
C16 C15 C14 118.8(2) . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 Br1 119.5(2) . . ?
C17 C18 Br1 119.7(2) . . ?
C18 C19 C14 119.9(3) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C21 H21A 109.5 . . ?
C10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C1' C2' 121.2(2) . . ?
O4 C1' C6' 120.3(2) . . ?
C2' C1' C6' 118.4(2) . . ?
C3' C2' C1' 120.7(2) . . ?
C3' C2' H2' 119.7 . . ?
C1' C2' H2' 119.7 . . ?
C2' C3' C4' 119.9(3) . . ?
C2' C3' H3' 120.1 . . ?
C4' C3' H3' 120.1 . . ?
C5' C4' C3' 120.9(2) . . ?
C5' C4' Br4 120.3(2) . . ?
C3' C4' Br4 118.8(2) . . ?
C4' C5' C6' 119.4(2) . . ?
C4' C5' H5' 120.3 . . ?
C6' C5' H5' 120.3 . . ?
C5' C6' C1' 120.6(2) . . ?
C5' C6' C7' 117.7(2) . . ?
C1' C6' C7' 121.7(2) . . ?
N5 C7' C6' 126.2(2) . . ?
N5 C7' H7' 116.9 . . ?
C6' C7' H7' 116.9 . . ?
N5 C9' C10' 112.9(2) . . ?
N5 C9' H9'A 109.0 . . ?
C10' C9' H9'A 109.0 . . ?
N5 C9' H9'B 109.0 . . ?
C10' C9' H9'B 109.0 . . ?
H9'A C9' H9'B 107.8 . . ?
C9' C10' C11' 108.2(2) . . ?
C9' C10' C21' 112.1(2) . . ?
C11' C10' C21' 112.3(2) . . ?
C9' C10' C20' 107.1(2) . . ?
C11' C10' C20' 107.5(2) . . ?
C21' C10' C20' 109.4(2) . . ?
N4 C11' C10' 114.8(2) . . ?
N4 C11' H11C 108.6 . . ?
C10' C11' H11C 108.6 . . ?
N4 C11' H11D 108.6 . . ?
C10' C11' H11D 108.6 . . ?
H11C C11' H11D 107.6 . . ?
N4 C13' C14' 127.8(2) . . ?
N4 C13' H13' 116.1 . . ?
C14' C13' H13' 116.1 . . ?
C19' C14' C15' 120.0(2) . . ?
C19' C14' C13' 117.0(2) . . ?
C15' C14' C13' 122.7(2) . . ?
O3 C15' C16' 119.5(2) . . ?
O3 C15' C14' 122.2(2) . . ?
C16' C15' C14' 118.3(2) . . ?
C17' C16' C15' 121.1(3) . . ?
C17' C16' H16' 119.5 . . ?
C15' C16' H16' 119.5 . . ?
C16' C17' C18' 119.6(3) . . ?
C16' C17' H17' 120.2 . . ?
C18' C17' H17' 120.2 . . ?
C19' C18' C17' 121.2(3) . . ?
C19' C18' Br3 119.1(2) . . ?
C17' C18' Br3 119.7(2) . . ?
C18' C19' C14' 119.7(3) . . ?
C18' C19' H19' 120.1 . . ?
C14' C19' H19' 120.1 . . ?
C10' C20' H20D 109.5 . . ?
C10' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C10' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C10' C21' H21D 109.5 . . ?
C10' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C10' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
O3AC C1AC O4AC 126.4(3) . . ?
O3AC C1AC C2AC 119.1(3) . . ?
O4AC C1AC C2AC 114.5(3) . . ?
C1AC C2AC H2AA 109.5 . . ?
C1AC C2AC H2AB 109.5 . . ?
H2AA C2AC H2AB 109.5 . . ?
C1AC C2AC H2AC 109.5 . . ?
H2AA C2AC H2AC 109.5 . . ?
H2AB C2AC H2AC 109.5 . . ?
C1A' O2AC Co2 129.64(17) . . ?
N6 C2Z S3Z 179.2(3) . . ?
O2AC C1A' O1AC 126.2(3) . . ?
O2AC C1A' C2A' 119.2(2) . . ?
O1AC C1A' C2A' 114.5(2) . . ?
C1A' C2A' H2AD 109.5 . . ?
C1A' C2A' H2AE 109.5 . . ?
H2AD C2A' H2AE 109.5 . . ?
C1A' C2A' H2AF 109.5 . . ?
H2AD C2A' H2AF 109.5 . . ?
H2AE C2A' H2AF 109.5 . . ?
N3 C2Z' S3Z' 179.3(3) . . ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
C1AC O3AC Co2 129.42(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C1 C2 -154.5(2) . . . . ?
Co2 O2 C1 C2 -1.2(4) . . . . ?
Co1 O2 C1 C6 26.9(3) . . . . ?
Co2 O2 C1 C6 -179.83(19) . . . . ?
O2 C1 C2 C3 178.9(3) . . . . ?
C6 C1 C2 C3 -2.4(4) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
O1 Co1 N3 C2Z' -137.5(12) . . . . ?
O2 Co1 N3 C2Z' -56.3(12) . . . . ?
N2 Co1 N3 C2Z' 35.0(12) . . . . ?
N1 Co1 N3 C2Z' 129.6(12) . . . . ?
C2 C3 C4 C5 2.9(5) . . . . ?
C2 C3 C4 Br2 -178.2(2) . . . . ?
C3 C4 C5 C6 -3.0(5) . . . . ?
Br2 C4 C5 C6 178.2(2) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C4 C5 C6 C7 173.5(3) . . . . ?
O2 C1 C6 C5 -179.0(3) . . . . ?
C2 C1 C6 C5 2.3(4) . . . . ?
O2 C1 C6 C7 8.1(4) . . . . ?
C2 C1 C6 C7 -170.6(3) . . . . ?
O4 Co3 N6 C2Z -63.4(4) . . . . ?
O3 Co3 N6 C2Z -144.6(4) . . . . ?
N5 Co3 N6 C2Z 27.2(4) . . . . ?
N4 Co3 N6 C2Z 122.3(4) . . . . ?
C9 N2 C7 C6 168.7(3) . . . . ?
Co1 N2 C7 C6 -8.4(4) . . . . ?
C5 C6 C7 N2 168.6(3) . . . . ?
C1 C6 C7 N2 -18.4(5) . . . . ?
C7 N2 C9 C10 130.6(3) . . . . ?
Co1 N2 C9 C10 -52.3(3) . . . . ?
O1 Co1 O1AC C1A' 35.0(2) . . . . ?
O2 Co1 O1AC C1A' -46.3(2) . . . . ?
N2 Co1 O1AC C1A' -137.5(2) . . . . ?
N1 Co1 O1AC C1A' 127.7(2) . . . . ?
N2 C9 C10 C11 64.9(3) . . . . ?
N2 C9 C10 C20 -58.9(3) . . . . ?
N2 C9 C10 C21 -179.9(3) . . . . ?
C13 N1 C11 C10 -134.7(3) . . . . ?
Co1 N1 C11 C10 53.6(3) . . . . ?
C9 C10 C11 N1 -65.3(3) . . . . ?
C20 C10 C11 N1 58.9(3) . . . . ?
C21 C10 C11 N1 179.9(2) . . . . ?
C11 N1 C13 C14 -169.3(3) . . . . ?
Co1 N1 C13 C14 2.4(4) . . . . ?
N1 C13 C14 C19 -171.0(3) . . . . ?
N1 C13 C14 C15 15.4(4) . . . . ?
Co1 O1 C15 C16 153.48(19) . . . . ?
Co2 O1 C15 C16 -7.4(4) . . . . ?
Co1 O1 C15 C14 -30.8(3) . . . . ?
Co2 O1 C15 C14 168.37(18) . . . . ?
C19 C14 C15 O1 -173.2(2) . . . . ?
C13 C14 C15 O1 0.2(4) . . . . ?
C19 C14 C15 C16 2.5(4) . . . . ?
C13 C14 C15 C16 176.0(2) . . . . ?
O1 C15 C16 C17 174.5(2) . . . . ?
C14 C15 C16 C17 -1.4(4) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C16 C17 C18 Br1 -180.0(2) . . . . ?
C17 C18 C19 C14 1.6(4) . . . . ?
Br1 C18 C19 C14 -178.8(2) . . . . ?
C15 C14 C19 C18 -2.7(4) . . . . ?
C13 C14 C19 C18 -176.5(3) . . . . ?
Co3 O4 C1' C2' -142.5(2) . . . . ?
Co2 O4 C1' C2' 5.3(4) . . . . ?
Co3 O4 C1' C6' 38.1(3) . . . . ?
Co2 O4 C1' C6' -174.10(17) . . . . ?
O4 C1' C2' C3' 178.5(2) . . . . ?
C6' C1' C2' C3' -2.2(4) . . . . ?
C1' C2' C3' C4' 3.1(4) . . . . ?
C2' C3' C4' C5' -0.9(4) . . . . ?
C2' C3' C4' Br4 178.4(2) . . . . ?
C3' C4' C5' C6' -2.1(4) . . . . ?
Br4 C4' C5' C6' 178.6(2) . . . . ?
C4' C5' C6' C1' 2.9(4) . . . . ?
C4' C5' C6' C7' -177.8(2) . . . . ?
O4 C1' C6' C5' 178.6(2) . . . . ?
C2' C1' C6' C5' -0.8(4) . . . . ?
O4 C1' C6' C7' -0.7(4) . . . . ?
C2' C1' C6' C7' 179.9(2) . . . . ?
C9' N5 C7' C6' 177.2(2) . . . . ?
Co3 N5 C7' C6' -1.5(4) . . . . ?
C5' C6' C7' N5 161.5(3) . . . . ?
C1' C6' C7' N5 -19.2(4) . . . . ?
C7' N5 C9' C10' 126.9(3) . . . . ?
Co3 N5 C9' C10' -54.4(3) . . . . ?
N5 C9' C10' C11' 69.9(3) . . . . ?
N5 C9' C10' C21' -54.5(3) . . . . ?
N5 C9' C10' C20' -174.5(2) . . . . ?
C13' N4 C11' C10' -135.7(2) . . . . ?
Co3 N4 C11' C10' 47.2(3) . . . . ?
C9' C10' C11' N4 -66.4(3) . . . . ?
C21' C10' C11' N4 57.9(3) . . . . ?
C20' C10' C11' N4 178.2(2) . . . . ?
C11' N4 C13' C14' -170.8(2) . . . . ?
Co3 N4 C13' C14' 6.4(4) . . . . ?
N4 C13' C14' C19' -173.7(3) . . . . ?
N4 C13' C14' C15' 12.4(4) . . . . ?
Co3 O3 C15' C16' 159.80(18) . . . . ?
Co2 O3 C15' C16' -1.4(3) . . . . ?
Co3 O3 C15' C14' -23.2(3) . . . . ?
Co2 O3 C15' C14' 175.68(17) . . . . ?
C19' C14' C15' O3 -176.9(2) . . . . ?
C13' C14' C15' O3 -3.2(4) . . . . ?
C19' C14' C15' C16' 0.2(4) . . . . ?
C13' C14' C15' C16' 173.9(2) . . . . ?
O3 C15' C16' C17' 176.7(2) . . . . ?
C14' C15' C16' C17' -0.4(4) . . . . ?
C15' C16' C17' C18' 0.4(4) . . . . ?
C16' C17' C18' C19' -0.2(4) . . . . ?
C16' C17' C18' Br3 179.84(19) . . . . ?
C17' C18' C19' C14' -0.1(4) . . . . ?
Br3 C18' C19' C14' 179.91(19) . . . . ?
C15' C14' C19' C18' 0.1(4) . . . . ?
C13' C14' C19' C18' -174.0(2) . . . . ?
Co3 O4AC C1AC O3AC -3.3(4) . . . . ?
Co3 O4AC C1AC C2AC 176.2(2) . . . . ?
Co2 O2AC C1A' O1AC -0.1(4) . . . . ?
Co2 O2AC C1A' C2A' 179.34(18) . . . . ?
Co1 O1AC C1A' O2AC 5.9(4) . . . . ?
Co1 O1AC C1A' C2A' -173.54(18) . . . . ?
O4AC C1AC O3AC Co2 11.3(4) . . . . ?
C2AC C1AC O3AC Co2 -168.2(3) . . . . ?

_refine_diff_density_max         0.731
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_S139_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1860467'
_audit_update_record             
;
2018-08-06 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
; 
;
_chemical_name_common            S139
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H32 Br2 Co N4 O2, C12 H16 Br Co N11 O'
_chemical_formula_sum            'C36 H48 Br3 Co2 N15 O3'
_chemical_formula_weight         1096.48

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'
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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   12.1333(6)
_cell_length_b                   12.4014(6)
_cell_length_c                   16.1899(8)
_cell_angle_alpha                102.673(2)
_cell_angle_beta                 100.042(2)
_cell_angle_gamma                100.232(2)
_cell_volume                     2280.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9684
_cell_measurement_theta_min      2.4161
_cell_measurement_theta_max      25.2394

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    3.408
_shelx_estimated_absorpt_T_min   0.485
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_process_details   
; 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            87642
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.165
_diffrn_reflns_theta_max         25.319
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8311
_reflns_number_gt                7273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        SADABS
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_publication_material  'PLATON (Spek, 2003)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+2.4570P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8311
_refine_ls_number_parameters     565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0502
_refine_ls_wR_factor_gt          0.0480
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.15040(18) 0.40652(19) 0.25138(14) 0.0141(5) Uani 1 1 d . . . . .
Br1 Br 0.27574(2) 0.88825(2) -0.22234(2) 0.02221(6) Uani 1 1 d . . . . .
O1 O 0.38238(13) 0.58149(13) 0.00707(10) 0.0163(3) Uani 1 1 d . . . . .
N1 N 0.60217(16) 0.63132(15) -0.01094(11) 0.0144(4) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 0.000000 0.01228(9) Uani 1 2 d S . P . .
C2 C 0.13312(19) 0.3588(2) 0.16090(15) 0.0208(5) Uani 1 1 d . . . . .
H2 H 0.157281 0.405725 0.125317 0.025 Uiso 1 1 calc R U . . .
N2 N 0.55137(17) 0.55643(18) 0.12647(12) 0.0163(4) Uani 1 1 d . . . . .
Co2 Co 0.500000 1.000000 0.500000 0.01069(9) Uani 1 2 d S . P . .
C3 C 0.08218(19) 0.2459(2) 0.12323(15) 0.0204(5) Uani 1 1 d . . . . .
H3 H 0.072599 0.215945 0.062513 0.024 Uiso 1 1 calc R U . . .
O3 O 0.51068(12) 0.88171(12) 0.55783(9) 0.0130(3) Uani 1 1 d . . . . .
Co3 Co 0.28619(2) 0.56759(2) 0.40124(2) 0.01080(7) Uani 1 1 d . . . . .
C4 C 0.04481(18) 0.17595(19) 0.17368(15) 0.0173(5) Uani 1 1 d . . . . .
C5 C 0.05606(18) 0.21907(19) 0.26148(14) 0.0153(5) Uani 1 1 d . . . . .
H5 H 0.027631 0.171621 0.295401 0.018 Uiso 1 1 calc R U . . .
O5 O 0.19956(13) 0.51437(13) 0.28476(10) 0.0159(3) Uani 1 1 d . . . . .
N5 N 0.43655(15) 1.07564(14) 0.59132(12) 0.0126(4) Uani 1 1 d . . . . .
Br5 Br -0.02389(2) 0.01997(2) 0.12242(2) 0.02737(7) Uani 1 1 d . . . . .
C6 C 0.10964(18) 0.33324(18) 0.30052(14) 0.0133(5) Uani 1 1 d . . . . .
N6 N 0.34374(16) 0.91577(16) 0.43934(14) 0.0146(4) Uani 1 1 d . . . . .
C7 C 0.11221(18) 0.37674(18) 0.39136(14) 0.0125(4) Uani 1 1 d . . . . .
H7 H 0.063799 0.331523 0.417020 0.015 Uiso 1 1 calc R U . . .
C9 C 0.15412(18) 0.50731(18) 0.52812(13) 0.0127(4) Uani 1 1 d . . . . .
H9A H 0.096527 0.446140 0.537084 0.015 Uiso 1 1 calc R U . . .
H9B H 0.121295 0.575405 0.532393 0.015 Uiso 1 1 calc R U . . .
N9 N 0.17479(14) 0.47185(15) 0.44045(11) 0.0108(4) Uani 1 1 d . . . . .
C10 C 0.26196(18) 0.53418(18) 0.60017(14) 0.0129(5) Uani 1 1 d . . . . .
N10 N 0.38924(16) 0.62782(17) 0.51754(12) 0.0123(4) Uani 1 1 d . . . . .
C11 C 0.34446(18) 0.64087(18) 0.59749(14) 0.0132(5) Uani 1 1 d . . . . .
H11A H 0.304328 0.704093 0.602310 0.016 Uiso 1 1 calc R U . . .
H11B H 0.409872 0.661344 0.648305 0.016 Uiso 1 1 calc R U . . .
N11 N 0.20925(16) 0.69244(15) 0.43024(13) 0.0170(4) Uani 1 1 d . . . . .
H12A H 0.441(2) 0.588(2) 0.5206(15) 0.014(6) Uiso 1 1 d . . . . .
H12B H 0.426(2) 0.692(2) 0.5145(17) 0.025(7) Uiso 1 1 d . . . . .
C13 C 0.2229(2) 0.5594(2) 0.68606(14) 0.0180(5) Uani 1 1 d . . . . .
H13A H 0.289997 0.580324 0.734638 0.027 Uiso 1 1 calc R U . . .
H13B H 0.170159 0.491855 0.689738 0.027 Uiso 1 1 calc R U . . .
H13C H 0.183662 0.622268 0.688738 0.027 Uiso 1 1 calc R U . . .
N13 N 0.01239(18) 0.68363(19) 0.38377(18) 0.0390(6) Uani 1 1 d . . . . .
N12 N 0.10868(17) 0.68444(15) 0.40408(13) 0.0186(4) Uani 1 1 d . . . . .
C14 C 0.31702(19) 0.43139(18) 0.59244(14) 0.0158(5) Uani 1 1 d . . . . .
H14A H 0.383841 0.447449 0.640670 0.024 Uiso 1 1 calc R U . . .
H14B H 0.341481 0.415891 0.537263 0.024 Uiso 1 1 calc R U . . .
H14C H 0.260939 0.365109 0.594438 0.024 Uiso 1 1 calc R U . . .
N14 N 0.40184(16) 0.67107(16) 0.36736(12) 0.0172(4) Uani 1 1 d . . . . .
C101 C 0.3632(2) 0.65117(18) -0.04175(14) 0.0154(5) Uani 1 1 d . . . . .
C102 C 0.2516(2) 0.6691(2) -0.06278(15) 0.0201(5) Uani 1 1 d . . . . .
H102 H 0.192338 0.631459 -0.040856 0.024 Uiso 1 1 calc R U . . .
C103 C 0.2263(2) 0.73993(19) -0.11441(15) 0.0193(5) Uani 1 1 d . . . . .
H103 H 0.150124 0.750235 -0.128298 0.023 Uiso 1 1 calc R U . . .
C104 C 0.3125(2) 0.79649(19) -0.14628(14) 0.0170(5) Uani 1 1 d . . . . .
C105 C 0.4231(2) 0.78331(18) -0.12636(14) 0.0160(5) Uani 1 1 d . . . . .
H105 H 0.481565 0.823519 -0.147479 0.019 Uiso 1 1 calc R U . . .
C106 C 0.44962(19) 0.70992(18) -0.07446(14) 0.0145(5) Uani 1 1 d . . . . .
C107 C 0.56813(19) 0.70574(19) -0.04708(14) 0.0155(5) Uani 1 1 d . . . . .
H107 H 0.625204 0.762124 -0.056437 0.019 Uiso 1 1 calc R U . . .
C109 C 0.72356(19) 0.6541(2) 0.03241(14) 0.0176(5) Uani 1 1 d . . . . .
H10A H 0.768737 0.713595 0.012056 0.021 Uiso 1 1 calc R U . . .
H10B H 0.753003 0.584407 0.017577 0.021 Uiso 1 1 calc R U . . .
C110 C 0.7376(2) 0.6933(2) 0.13134(15) 0.0205(5) Uani 1 1 d . . . . .
C111 C 0.6758(2) 0.5999(2) 0.16627(15) 0.0196(5) Uani 1 1 d . . . . .
H11C H 0.714188 0.535565 0.157291 0.024 Uiso 1 1 calc R U . . .
H11D H 0.685098 0.629637 0.229640 0.024 Uiso 1 1 calc R U . . .
H112 H 0.516(2) 0.609(2) 0.1420(16) 0.020(7) Uiso 1 1 d . . . . .
H122 H 0.528(2) 0.504(2) 0.1504(16) 0.018(7) Uiso 1 1 d . . . . .
C113 C 0.6948(2) 0.8025(2) 0.15558(16) 0.0263(6) Uani 1 1 d . . . . .
H11G H 0.714103 0.832377 0.218848 0.039 Uiso 1 1 calc R U . . .
H11H H 0.611303 0.786182 0.134396 0.039 Uiso 1 1 calc R U . . .
H11I H 0.731583 0.858826 0.128994 0.039 Uiso 1 1 calc R U . . .
C114 C 0.8661(2) 0.7154(2) 0.17281(18) 0.0325(6) Uani 1 1 d . . . . .
H11J H 0.877618 0.738127 0.236171 0.049 Uiso 1 1 calc R U . . .
H11K H 0.908802 0.776120 0.153203 0.049 Uiso 1 1 calc R U . . .
H11L H 0.893714 0.646045 0.155518 0.049 Uiso 1 1 calc R U . . .
C201 C 0.55560(17) 0.90764(18) 0.64233(14) 0.0123(4) Uani 1 1 d . . . . .
C202 C 0.61949(18) 0.83685(18) 0.67680(14) 0.0138(5) Uani 1 1 d . . . . .
H202 H 0.627765 0.769689 0.639229 0.017 Uiso 1 1 calc R U . . .
C203 C 0.67015(18) 0.86324(18) 0.76395(15) 0.0157(5) Uani 1 1 d . . . . .
H203 H 0.713657 0.815033 0.785914 0.019 Uiso 1 1 calc R U . . .
C204 C 0.65733(19) 0.96113(19) 0.81988(14) 0.0163(5) Uani 1 1 d . . . . .
C205 C 0.59217(18) 1.02992(18) 0.78963(15) 0.0157(5) Uani 1 1 d . . . . .
H205 H 0.581437 1.094605 0.828619 0.019 Uiso 1 1 calc R U . . .
C206 C 0.54149(18) 1.00434(18) 0.70094(14) 0.0128(5) Uani 1 1 d . . . . .
C207 C 0.46532(18) 1.07197(18) 0.67057(14) 0.0142(5) Uani 1 1 d . . . . .
H207 H 0.434481 1.116795 0.712295 0.017 Uiso 1 1 calc R U . . .
C209 C 0.34273(18) 1.13119(18) 0.56794(15) 0.0159(5) Uani 1 1 d . . . . .
H20A H 0.364712 1.181380 0.530840 0.019 Uiso 1 1 calc R U . . .
H20B H 0.328918 1.178550 0.621213 0.019 Uiso 1 1 calc R U . . .
C210 C 0.23193(18) 1.04202(19) 0.51893(15) 0.0164(5) Uani 1 1 d . . . . .
C211 C 0.24667(18) 0.97336(19) 0.43211(15) 0.0170(5) Uani 1 1 d . . . . .
H21A H 0.174811 0.915433 0.403769 0.020 Uiso 1 1 calc R U . . .
H21B H 0.258164 1.024862 0.393968 0.020 Uiso 1 1 calc R U . . .
H212 H 0.326(2) 0.862(2) 0.4603(15) 0.010(6) Uiso 1 1 d . . . . .
H222 H 0.345(2) 0.879(2) 0.3848(18) 0.024(7) Uiso 1 1 d . . . . .
C213 C 0.1389(2) 1.1065(2) 0.49711(17) 0.0234(5) Uani 1 1 d . . . . .
H21E H 0.068734 1.052615 0.461653 0.035 Uiso 1 1 calc R U . . .
H21F H 0.165691 1.160277 0.464753 0.035 Uiso 1 1 calc R U . . .
H21G H 0.122812 1.147884 0.550958 0.035 Uiso 1 1 calc R U . . .
C214 C 0.19501(19) 0.9625(2) 0.57428(16) 0.0198(5) Uani 1 1 d . . . . .
H21H H 0.123867 0.907473 0.542007 0.030 Uiso 1 1 calc R U . . .
H21I H 0.182044 1.006883 0.628298 0.030 Uiso 1 1 calc R U . . .
H21J H 0.255519 0.922126 0.587948 0.030 Uiso 1 1 calc R U . . .
N19 N 0.43072(16) 0.41576(16) 0.24626(12) 0.0173(4) Uani 1 1 d . . . . .
N18 N 0.40213(15) 0.43323(14) 0.31143(12) 0.0132(4) Uani 1 1 d . . . . .
Br3 Br 0.73020(2) 0.99897(2) 0.93956(2) 0.02351(6) Uani 1 1 d . . . . .
N17 N 0.37319(15) 0.44754(15) 0.38057(12) 0.0135(4) Uani 1 1 d . . . . .
N16 N 0.41250(19) 0.69111(17) 0.22726(13) 0.0251(5) Uani 1 1 d . . . . .
N15 N 0.40380(16) 0.67714(15) 0.29482(13) 0.0156(4) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O5 1.313(3) . ?
C1 C6 1.413(3) . ?
C1 C2 1.417(3) . ?
Br1 C104 1.901(2) . ?
O1 C101 1.316(3) . ?
O1 Co1 1.8946(15) . ?
N1 C107 1.286(3) . ?
N1 C109 1.465(3) . ?
N1 Co1 1.9252(18) . ?
Co1 N2 1.9600(19) 2_665 ?
Co1 N2 1.9600(19) . ?
C2 C3 1.378(3) . ?
C2 H2 0.9500 . ?
N2 C111 1.485(3) . ?
N2 H112 0.86(3) . ?
N2 H122 0.86(3) . ?
Co2 O3 1.9165(14) . ?
Co2 O3 1.9165(14) 2_676 ?
Co2 N5 1.9244(18) . ?
Co2 N5 1.9244(18) 2_676 ?
Co2 N6 1.9614(19) 2_676 ?
Co2 N6 1.9614(19) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
O3 C201 1.325(3) . ?
Co3 O5 1.9008(15) . ?
Co3 N9 1.9234(18) . ?
Co3 N11 1.9588(18) . ?
Co3 N14 1.9632(19) . ?
Co3 N10 1.9739(19) . ?
Co3 N17 1.9763(18) . ?
C4 C5 1.378(3) . ?
C4 Br5 1.899(2) . ?
C5 C6 1.401(3) . ?
C5 H5 0.9500 . ?
N5 C207 1.283(3) . ?
N5 C209 1.469(3) . ?
C6 C7 1.444(3) . ?
N6 C211 1.483(3) . ?
N6 H212 0.82(3) . ?
N6 H222 0.90(3) . ?
C7 N9 1.288(3) . ?
C7 H7 0.9500 . ?
C9 N9 1.470(3) . ?
C9 C10 1.525(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.525(3) . ?
C10 C13 1.532(3) . ?
C10 C14 1.532(3) . ?
N10 C11 1.477(3) . ?
N10 H12A 0.87(3) . ?
N10 H12B 0.86(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N11 N12 1.199(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N13 N12 1.155(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N14 N15 1.197(3) . ?
C101 C102 1.407(3) . ?
C101 C106 1.415(3) . ?
C102 C103 1.376(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.393(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.372(3) . ?
C105 C106 1.408(3) . ?
C105 H105 0.9500 . ?
C106 C107 1.443(3) . ?
C107 H107 0.9500 . ?
C109 C110 1.538(3) . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C110 C113 1.532(3) . ?
C110 C111 1.533(3) . ?
C110 C114 1.535(3) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C201 C202 1.410(3) . ?
C201 C206 1.414(3) . ?
C202 C203 1.378(3) . ?
C202 H202 0.9500 . ?
C203 C204 1.397(3) . ?
C203 H203 0.9500 . ?
C204 C205 1.371(3) . ?
C204 Br3 1.901(2) . ?
C205 C206 1.401(3) . ?
C205 H205 0.9500 . ?
C206 C207 1.448(3) . ?
C207 H207 0.9500 . ?
C209 C210 1.541(3) . ?
C209 H20A 0.9900 . ?
C209 H20B 0.9900 . ?
C210 C213 1.531(3) . ?
C210 C214 1.532(3) . ?
C210 C211 1.533(3) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C213 H21E 0.9800 . ?
C213 H21F 0.9800 . ?
C213 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C214 H21J 0.9800 . ?
N19 N18 1.155(3) . ?
N18 N17 1.216(3) . ?
N16 N15 1.164(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
O5 C1 C6 123.66(19) . . ?
O5 C1 C2 119.8(2) . . ?
C6 C1 C2 116.5(2) . . ?
C101 O1 Co1 122.43(13) . . ?
C107 N1 C109 118.01(19) . . ?
C107 N1 Co1 123.59(16) . . ?
C109 N1 Co1 118.06(14) . . ?
O1 Co1 O1 180.0 . 2_665 ?
O1 Co1 N1 89.63(7) . 2_665 ?
O1 Co1 N1 90.37(7) 2_665 2_665 ?
O1 Co1 N1 90.37(7) . . ?
O1 Co1 N1 89.63(7) 2_665 . ?
N1 Co1 N1 180.0 2_665 . ?
O1 Co1 N2 92.21(8) . 2_665 ?
O1 Co1 N2 87.79(8) 2_665 2_665 ?
N1 Co1 N2 88.67(8) 2_665 2_665 ?
N1 Co1 N2 91.33(8) . 2_665 ?
O1 Co1 N2 87.79(8) . . ?
O1 Co1 N2 92.21(8) 2_665 . ?
N1 Co1 N2 91.33(8) 2_665 . ?
N1 Co1 N2 88.67(8) . . ?
N2 Co1 N2 180.0 2_665 . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C111 N2 Co1 119.66(14) . . ?
C111 N2 H112 108.8(17) . . ?
Co1 N2 H112 106.5(17) . . ?
C111 N2 H122 106.3(17) . . ?
Co1 N2 H122 109.5(16) . . ?
H112 N2 H122 105(2) . . ?
O3 Co2 O3 180.0 . 2_676 ?
O3 Co2 N5 89.04(7) . . ?
O3 Co2 N5 90.96(7) 2_676 . ?
O3 Co2 N5 90.96(7) . 2_676 ?
O3 Co2 N5 89.04(7) 2_676 2_676 ?
N5 Co2 N5 180.00(8) . 2_676 ?
O3 Co2 N6 91.94(8) . 2_676 ?
O3 Co2 N6 88.06(8) 2_676 2_676 ?
N5 Co2 N6 91.50(8) . 2_676 ?
N5 Co2 N6 88.50(8) 2_676 2_676 ?
O3 Co2 N6 88.06(8) . . ?
O3 Co2 N6 91.94(8) 2_676 . ?
N5 Co2 N6 88.50(8) . . ?
N5 Co2 N6 91.50(8) 2_676 . ?
N6 Co2 N6 180.0 2_676 . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C201 O3 Co2 119.97(13) . . ?
O5 Co3 N9 91.57(7) . . ?
O5 Co3 N11 93.98(7) . . ?
N9 Co3 N11 89.74(8) . . ?
O5 Co3 N14 91.09(7) . . ?
N9 Co3 N14 176.94(8) . . ?
N11 Co3 N14 88.57(8) . . ?
O5 Co3 N10 174.38(7) . . ?
N9 Co3 N10 93.73(8) . . ?
N11 Co3 N10 87.92(8) . . ?
N14 Co3 N10 83.66(8) . . ?
O5 Co3 N17 90.44(7) . . ?
N9 Co3 N17 91.24(7) . . ?
N11 Co3 N17 175.45(8) . . ?
N14 Co3 N17 90.25(8) . . ?
N10 Co3 N17 87.58(8) . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 Br5 119.15(18) . . ?
C3 C4 Br5 120.47(17) . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 O5 Co3 120.93(13) . . ?
C207 N5 C209 118.07(18) . . ?
C207 N5 Co2 123.28(15) . . ?
C209 N5 Co2 118.39(14) . . ?
C5 C6 C1 121.4(2) . . ?
C5 C6 C7 117.7(2) . . ?
C1 C6 C7 120.58(19) . . ?
C211 N6 Co2 121.30(14) . . ?
C211 N6 H212 108.1(16) . . ?
Co2 N6 H212 108.6(16) . . ?
C211 N6 H222 106.9(16) . . ?
Co2 N6 H222 109.1(16) . . ?
H212 N6 H222 101(2) . . ?
N9 C7 C6 125.3(2) . . ?
N9 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
N9 C9 C10 113.60(17) . . ?
N9 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N9 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C7 N9 C9 116.76(18) . . ?
C7 N9 Co3 122.54(15) . . ?
C9 N9 Co3 120.65(13) . . ?
C11 C10 C9 110.24(18) . . ?
C11 C10 C13 107.73(17) . . ?
C9 C10 C13 106.38(17) . . ?
C11 C10 C14 112.44(18) . . ?
C9 C10 C14 109.71(17) . . ?
C13 C10 C14 110.15(18) . . ?
C11 N10 Co3 121.70(14) . . ?
C11 N10 H12A 109.2(15) . . ?
Co3 N10 H12A 107.5(15) . . ?
C11 N10 H12B 110.5(17) . . ?
Co3 N10 H12B 102.5(17) . . ?
H12A N10 H12B 104(2) . . ?
N10 C11 C10 113.31(17) . . ?
N10 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
N10 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N12 N11 Co3 123.36(15) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N13 N12 N11 175.0(3) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N15 N14 Co3 125.93(16) . . ?
O1 C101 C102 118.9(2) . . ?
O1 C101 C106 123.3(2) . . ?
C102 C101 C106 117.7(2) . . ?
C103 C102 C101 121.4(2) . . ?
C103 C102 H102 119.3 . . ?
C101 C102 H102 119.3 . . ?
C102 C103 C104 119.9(2) . . ?
C102 C103 H103 120.1 . . ?
C104 C103 H103 120.1 . . ?
C105 C104 C103 120.9(2) . . ?
C105 C104 Br1 119.33(17) . . ?
C103 C104 Br1 119.75(17) . . ?
C104 C105 C106 119.7(2) . . ?
C104 C105 H105 120.1 . . ?
C106 C105 H105 120.1 . . ?
C105 C106 C101 120.3(2) . . ?
C105 C106 C107 118.8(2) . . ?
C101 C106 C107 120.4(2) . . ?
N1 C107 C106 124.8(2) . . ?
N1 C107 H107 117.6 . . ?
C106 C107 H107 117.6 . . ?
N1 C109 C110 110.00(18) . . ?
N1 C109 H10A 109.7 . . ?
C110 C109 H10A 109.7 . . ?
N1 C109 H10B 109.7 . . ?
C110 C109 H10B 109.7 . . ?
H10A C109 H10B 108.2 . . ?
C113 C110 C111 111.2(2) . . ?
C113 C110 C114 109.7(2) . . ?
C111 C110 C114 106.76(19) . . ?
C113 C110 C109 110.33(19) . . ?
C111 C110 C109 111.22(19) . . ?
C114 C110 C109 107.5(2) . . ?
N2 C111 C110 115.46(19) . . ?
N2 C111 H11C 108.4 . . ?
C110 C111 H11C 108.4 . . ?
N2 C111 H11D 108.4 . . ?
C110 C111 H11D 108.4 . . ?
H11C C111 H11D 107.5 . . ?
C110 C113 H11G 109.5 . . ?
C110 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C110 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C110 C114 H11J 109.5 . . ?
C110 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C110 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
O3 C201 C202 119.86(19) . . ?
O3 C201 C206 122.54(19) . . ?
C202 C201 C206 117.6(2) . . ?
C203 C202 C201 121.3(2) . . ?
C203 C202 H202 119.4 . . ?
C201 C202 H202 119.4 . . ?
C202 C203 C204 119.8(2) . . ?
C202 C203 H203 120.1 . . ?
C204 C203 H203 120.1 . . ?
C205 C204 C203 120.8(2) . . ?
C205 C204 Br3 119.55(17) . . ?
C203 C204 Br3 119.63(17) . . ?
C204 C205 C206 119.7(2) . . ?
C204 C205 H205 120.2 . . ?
C206 C205 H205 120.2 . . ?
C205 C206 C201 120.8(2) . . ?
C205 C206 C207 119.32(19) . . ?
C201 C206 C207 119.7(2) . . ?
N5 C207 C206 124.6(2) . . ?
N5 C207 H207 117.7 . . ?
C206 C207 H207 117.7 . . ?
N5 C209 C210 110.48(17) . . ?
N5 C209 H20A 109.6 . . ?
C210 C209 H20A 109.6 . . ?
N5 C209 H20B 109.6 . . ?
C210 C209 H20B 109.6 . . ?
H20A C209 H20B 108.1 . . ?
C213 C210 C214 110.45(18) . . ?
C213 C210 C211 106.52(19) . . ?
C214 C210 C211 110.19(18) . . ?
C213 C210 C209 107.18(18) . . ?
C214 C210 C209 111.16(19) . . ?
C211 C210 C209 111.20(18) . . ?
N6 C211 C210 114.48(19) . . ?
N6 C211 H21A 108.6 . . ?
C210 C211 H21A 108.6 . . ?
N6 C211 H21B 108.6 . . ?
C210 C211 H21B 108.6 . . ?
H21A C211 H21B 107.6 . . ?
C210 C213 H21E 109.5 . . ?
C210 C213 H21F 109.5 . . ?
H21E C213 H21F 109.5 . . ?
C210 C213 H21G 109.5 . . ?
H21E C213 H21G 109.5 . . ?
H21F C213 H21G 109.5 . . ?
C210 C214 H21H 109.5 . . ?
C210 C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C210 C214 H21J 109.5 . . ?
H21H C214 H21J 109.5 . . ?
H21I C214 H21J 109.5 . . ?
N19 N18 N17 177.3(2) . . ?
N18 N17 Co3 114.15(14) . . ?
N16 N15 N14 174.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C101 O1 Co1 N1 -139.41(17) . . . 2_665 ?
C101 O1 Co1 N1 40.59(17) . . . . ?
C101 O1 Co1 N2 -50.76(17) . . . 2_665 ?
C101 O1 Co1 N2 129.25(17) . . . . ?
O5 C1 C2 C3 179.8(2) . . . . ?
C6 C1 C2 C3 -1.8(3) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C2 C3 C4 Br5 -179.28(17) . . . . ?
C3 C4 C5 C6 -2.5(3) . . . . ?
Br5 C4 C5 C6 178.13(16) . . . . ?
C6 C1 O5 Co3 30.6(3) . . . . ?
C2 C1 O5 Co3 -151.12(17) . . . . ?
C4 C5 C6 C1 1.5(3) . . . . ?
C4 C5 C6 C7 175.7(2) . . . . ?
O5 C1 C6 C5 178.95(19) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
O5 C1 C6 C7 4.9(3) . . . . ?
C2 C1 C6 C7 -173.4(2) . . . . ?
C5 C6 C7 N9 166.7(2) . . . . ?
C1 C6 C7 N9 -19.0(3) . . . . ?
C6 C7 N9 C9 172.5(2) . . . . ?
C6 C7 N9 Co3 -5.1(3) . . . . ?
C10 C9 N9 C7 126.0(2) . . . . ?
C10 C9 N9 Co3 -56.4(2) . . . . ?
N9 C9 C10 C11 68.1(2) . . . . ?
N9 C9 C10 C13 -175.34(17) . . . . ?
N9 C9 C10 C14 -56.2(2) . . . . ?
Co3 N10 C11 C10 50.4(2) . . . . ?
C9 C10 C11 N10 -64.5(2) . . . . ?
C13 C10 C11 N10 179.79(18) . . . . ?
C14 C10 C11 N10 58.2(2) . . . . ?
Co1 O1 C101 C102 152.01(16) . . . . ?
Co1 O1 C101 C106 -28.1(3) . . . . ?
O1 C101 C102 C103 -179.2(2) . . . . ?
C106 C101 C102 C103 0.9(3) . . . . ?
C101 C102 C103 C104 -0.6(3) . . . . ?
C102 C103 C104 C105 -0.5(3) . . . . ?
C102 C103 C104 Br1 176.83(17) . . . . ?
C103 C104 C105 C106 1.3(3) . . . . ?
Br1 C104 C105 C106 -176.05(16) . . . . ?
C104 C105 C106 C101 -1.0(3) . . . . ?
C104 C105 C106 C107 -173.9(2) . . . . ?
O1 C101 C106 C105 -179.98(19) . . . . ?
C102 C101 C106 C105 -0.1(3) . . . . ?
O1 C101 C106 C107 -7.2(3) . . . . ?
C102 C101 C106 C107 172.7(2) . . . . ?
C109 N1 C107 C106 -165.0(2) . . . . ?
Co1 N1 C107 C106 8.2(3) . . . . ?
C105 C106 C107 N1 -169.2(2) . . . . ?
C101 C106 C107 N1 17.9(3) . . . . ?
C107 N1 C109 C110 102.8(2) . . . . ?
Co1 N1 C109 C110 -70.8(2) . . . . ?
N1 C109 C110 C113 -60.5(2) . . . . ?
N1 C109 C110 C111 63.4(2) . . . . ?
N1 C109 C110 C114 179.88(19) . . . . ?
Co1 N2 C111 C110 54.2(3) . . . . ?
C113 C110 C111 N2 66.9(3) . . . . ?
C114 C110 C111 N2 -173.4(2) . . . . ?
C109 C110 C111 N2 -56.5(3) . . . . ?
Co2 O3 C201 C202 -145.90(16) . . . . ?
Co2 O3 C201 C206 34.7(3) . . . . ?
O3 C201 C202 C203 178.05(19) . . . . ?
C206 C201 C202 C203 -2.5(3) . . . . ?
C201 C202 C203 C204 0.8(3) . . . . ?
C202 C203 C204 C205 1.8(3) . . . . ?
C202 C203 C204 Br3 -178.60(16) . . . . ?
C203 C204 C205 C206 -2.6(3) . . . . ?
Br3 C204 C205 C206 177.87(16) . . . . ?
C204 C205 C206 C201 0.7(3) . . . . ?
C204 C205 C206 C207 175.0(2) . . . . ?
O3 C201 C206 C205 -178.82(19) . . . . ?
C202 C201 C206 C205 1.7(3) . . . . ?
O3 C201 C206 C207 6.9(3) . . . . ?
C202 C201 C206 C207 -172.55(19) . . . . ?
C209 N5 C207 C206 168.94(19) . . . . ?
Co2 N5 C207 C206 -5.0(3) . . . . ?
C205 C206 C207 N5 162.2(2) . . . . ?
C201 C206 C207 N5 -23.4(3) . . . . ?
C207 N5 C209 C210 -104.2(2) . . . . ?
Co2 N5 C209 C210 70.1(2) . . . . ?
N5 C209 C210 C213 179.96(19) . . . . ?
N5 C209 C210 C214 59.2(2) . . . . ?
N5 C209 C210 C211 -64.0(2) . . . . ?
Co2 N6 C211 C210 -53.7(2) . . . . ?
C213 C210 C211 N6 172.83(18) . . . . ?
C214 C210 C211 N6 -67.3(2) . . . . ?
C209 C210 C211 N6 56.4(2) . . . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.061



