# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1827493'
_audit_update_record             
;
2018-03-03 deposited with the CCDC.	2020-09-17 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         'C12 H28 Cl Co N4, C24 H20 B'
_chemical_formula_sum            'C36 H48 B Cl Co N4'
_chemical_formula_weight         641.97

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'
B B 0.0013 0.0007 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   20.999(4)
_cell_length_b                   10.347(2)
_cell_length_c                   30.920(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.724(3)
_cell_angle_gamma                90
_cell_volume                     6711(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    155(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.72

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             2728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.622
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5376
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      155(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57712
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.600
_diffrn_reflns_theta_max         27.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14835
_reflns_number_gt                10977
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+1.9235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14835
_refine_ls_number_parameters     783
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1A B 0.35264(12) 0.7816(2) 0.07986(8) 0.0226(5) Uani 1 1 d . . . . .
B1B B 0.16713(13) 0.2155(2) 0.32225(9) 0.0245(6) Uani 1 1 d . . . . .
C1A C 0.34279(10) 0.6235(2) 0.07790(7) 0.0230(5) Uani 1 1 d . . . . .
C2A C 0.35566(11) 0.5568(2) 0.03971(8) 0.0289(5) Uani 1 1 d . . . . .
H2A H 0.3645 0.6055 0.0146 0.035 Uiso 1 1 calc R U . . .
C3A C 0.35598(12) 0.4228(2) 0.03699(9) 0.0332(6) Uani 1 1 d . . . . .
H3A H 0.3661 0.3819 0.0107 0.040 Uiso 1 1 calc R U . . .
C4A C 0.34161(11) 0.3485(2) 0.07260(9) 0.0330(6) Uani 1 1 d . . . . .
H4A H 0.3410 0.2568 0.0708 0.040 Uiso 1 1 calc R U . . .
C5A C 0.32817(11) 0.4102(2) 0.11069(8) 0.0304(5) Uani 1 1 d . . . . .
H5A H 0.3180 0.3607 0.1353 0.036 Uiso 1 1 calc R U . . .
C6A C 0.32948(11) 0.5452(2) 0.11331(8) 0.0261(5) Uani 1 1 d . . . . .
H6A H 0.3210 0.5853 0.1401 0.031 Uiso 1 1 calc R U . . .
C7A C 0.31847(11) 0.8551(2) 0.12005(7) 0.0233(5) Uani 1 1 d . . . . .
C8A C 0.26159(11) 0.8141(2) 0.13737(8) 0.0292(5) Uani 1 1 d . . . . .
H8A H 0.2431 0.7351 0.1274 0.035 Uiso 1 1 calc R U . . .
C9A C 0.23105(12) 0.8849(3) 0.16872(8) 0.0367(6) Uani 1 1 d . . . . .
H9A H 0.1926 0.8534 0.1798 0.044 Uiso 1 1 calc R U . . .
C10A C 0.25630(13) 1.0002(3) 0.18371(8) 0.0382(7) Uani 1 1 d . . . . .
H10A H 0.2358 1.0482 0.2052 0.046 Uiso 1 1 calc R U . . .
C11A C 0.31155(14) 1.0444(2) 0.16704(8) 0.0370(6) Uani 1 1 d . . . . .
H11A H 0.3292 1.1246 0.1767 0.044 Uiso 1 1 calc R U . . .
C12A C 0.34195(12) 0.9724(2) 0.13606(8) 0.0299(5) Uani 1 1 d . . . . .
H12A H 0.3805 1.0048 0.1254 0.036 Uiso 1 1 calc R U . . .
C13A C 0.31975(10) 0.8545(2) 0.03706(7) 0.0214(5) Uani 1 1 d . . . . .
C14A C 0.34133(11) 0.9735(2) 0.02229(8) 0.0266(5) Uani 1 1 d . . . . .
H14A H 0.3795 1.0084 0.0352 0.032 Uiso 1 1 calc R U . . .
C15A C 0.30912(12) 1.0430(2) -0.01056(8) 0.0311(6) Uani 1 1 d . . . . .
H15A H 0.3254 1.1239 -0.0195 0.037 Uiso 1 1 calc R U . . .
C16A C 0.25367(12) 0.9951(2) -0.03020(8) 0.0311(6) Uani 1 1 d . . . . .
H16A H 0.2316 1.0417 -0.0527 0.037 Uiso 1 1 calc R U . . .
C17A C 0.23098(12) 0.8780(2) -0.01635(8) 0.0298(5) Uani 1 1 d . . . . .
H17A H 0.1926 0.8439 -0.0293 0.036 Uiso 1 1 calc R U . . .
C18A C 0.26363(11) 0.8093(2) 0.01628(7) 0.0251(5) Uani 1 1 d . . . . .
H18A H 0.2471 0.7282 0.0248 0.030 Uiso 1 1 calc R U . . .
C19A C 0.43015(10) 0.7978(2) 0.08274(7) 0.0238(5) Uani 1 1 d . . . . .
C20A C 0.46545(11) 0.8022(2) 0.12235(8) 0.0273(5) Uani 1 1 d . . . . .
H20A H 0.4433 0.8040 0.1484 0.033 Uiso 1 1 calc R U . . .
C21A C 0.53155(11) 0.8039(2) 0.12473(9) 0.0323(6) Uani 1 1 d . . . . .
H21A H 0.5539 0.8077 0.1522 0.039 Uiso 1 1 calc R U . . .
C22A C 0.56505(12) 0.8001(2) 0.08734(9) 0.0365(6) Uani 1 1 d . . . . .
H22A H 0.6103 0.8000 0.0890 0.044 Uiso 1 1 calc R U . . .
C23A C 0.53242(12) 0.7965(3) 0.04793(10) 0.0424(7) Uani 1 1 d . . . . .
H23A H 0.5550 0.7940 0.0220 0.051 Uiso 1 1 calc R U . . .
C24A C 0.46620(12) 0.7964(3) 0.04594(8) 0.0361(6) Uani 1 1 d . . . . .
H24A H 0.4445 0.7954 0.0183 0.043 Uiso 1 1 calc R U . . .
C25A C 0.14053(11) 0.5749(2) 0.05749(8) 0.0303(5) Uani 1 1 d . . . . .
H25A H 0.1665 0.6440 0.0718 0.036 Uiso 1 1 calc R U . . .
H25B H 0.1180 0.6122 0.0315 0.036 Uiso 1 1 calc R U . . .
C26A C 0.18345(11) 0.4667(2) 0.04408(9) 0.0320(6) Uani 1 1 d . . . . .
H26A H 0.2115 0.4979 0.0214 0.038 Uiso 1 1 calc R U . . .
H26B H 0.2108 0.4383 0.0693 0.038 Uiso 1 1 calc R U . . .
C27A C 0.18462(12) 0.2382(2) 0.02571(10) 0.0387(7) Uani 1 1 d . . . . .
H27A H 0.2293 0.2624 0.0208 0.046 Uiso 1 1 calc R U . . .
H27B H 0.1690 0.1828 0.0014 0.046 Uiso 1 1 calc R U . . .
C28A C 0.18198(12) 0.1642(3) 0.06756(11) 0.0431(7) Uani 1 1 d . . . . .
H28A H 0.2046 0.0808 0.0650 0.052 Uiso 1 1 calc R U . . .
H28B H 0.2035 0.2143 0.0913 0.052 Uiso 1 1 calc R U . . .
C29A C 0.10871(15) 0.1000(3) 0.12329(10) 0.0491(8) Uani 1 1 d . . . . .
H29A H 0.1435 0.0388 0.1314 0.059 Uiso 1 1 calc R U . . .
H29B H 0.0676 0.0548 0.1263 0.059 Uiso 1 1 calc R U . . .
C30A C 0.11222(15) 0.2141(3) 0.15346(10) 0.0488(8) Uani 1 1 d . . . . .
H30A H 0.1043 0.1854 0.1833 0.059 Uiso 1 1 calc R U . . .
H30B H 0.1554 0.2527 0.1536 0.059 Uiso 1 1 calc R U . . .
C31A C 0.07897(14) 0.4384(3) 0.16004(9) 0.0448(7) Uani 1 1 d . . . . .
H31A H 0.1004 0.4239 0.1888 0.054 Uiso 1 1 calc R U . . .
H31B H 0.0390 0.4866 0.1642 0.054 Uiso 1 1 calc R U . . .
C32A C 0.12186(13) 0.5167(3) 0.13222(8) 0.0364(6) Uani 1 1 d . . . . .
H32A H 0.1277 0.6043 0.1446 0.044 Uiso 1 1 calc R U . . .
H32B H 0.1642 0.4750 0.1317 0.044 Uiso 1 1 calc R U . . .
C33A C 0.03732(13) 0.6129(3) 0.08644(10) 0.0423(7) Uani 1 1 d . . . . .
H33A H 0.0040 0.5753 0.1037 0.063 Uiso 1 1 calc R U . . .
H33B H 0.0211 0.6235 0.0564 0.063 Uiso 1 1 calc R U . . .
H33C H 0.0498 0.6973 0.0984 0.063 Uiso 1 1 calc R U . . .
C34A C 0.11894(13) 0.3859(3) -0.01724(8) 0.0373(6) Uani 1 1 d . . . . .
H34A H 0.0940 0.4659 -0.0168 0.056 Uiso 1 1 calc R U . . .
H34B H 0.0915 0.3147 -0.0276 0.056 Uiso 1 1 calc R U . . .
H34C H 0.1542 0.3965 -0.0366 0.056 Uiso 1 1 calc R U . . .
C35A C 0.08720(14) 0.0382(3) 0.04848(11) 0.0475(7) Uani 1 1 d . . . . .
H35A H 0.1115 -0.0420 0.0530 0.071 Uiso 1 1 calc R U . . .
H35B H 0.0896 0.0661 0.0183 0.071 Uiso 1 1 calc R U . . .
H35C H 0.0426 0.0231 0.0549 0.071 Uiso 1 1 calc R U . . .
C36A C -0.00056(14) 0.2697(3) 0.15155(10) 0.0543(8) Uani 1 1 d . . . . .
H36A H -0.0019 0.2664 0.1832 0.081 Uiso 1 1 calc R U . . .
H36B H -0.0095 0.1836 0.1395 0.081 Uiso 1 1 calc R U . . .
H36C H -0.0327 0.3309 0.1400 0.081 Uiso 1 1 calc R U . . .
C1B C 0.20061(11) 0.1172(2) 0.35848(8) 0.0249(5) Uani 1 1 d . . . . .
C2B C 0.17597(12) -0.0028(2) 0.36960(8) 0.0298(5) Uani 1 1 d . . . . .
H2B H 0.1404 -0.0360 0.3530 0.036 Uiso 1 1 calc R U . . .
C3B C 0.20143(13) -0.0761(2) 0.40411(9) 0.0356(6) Uani 1 1 d . . . . .
H3B H 0.1827 -0.1568 0.4109 0.043 Uiso 1 1 calc R U . . .
C4B C 0.25359(13) -0.0319(2) 0.42833(8) 0.0348(6) Uani 1 1 d . . . . .
H4B H 0.2712 -0.0817 0.4518 0.042 Uiso 1 1 calc R U . . .
C5B C 0.27992(12) 0.0858(3) 0.41816(8) 0.0348(6) Uani 1 1 d . . . . .
H5B H 0.3164 0.1167 0.4343 0.042 Uiso 1 1 calc R U . . .
C6B C 0.25308(12) 0.1589(2) 0.38433(8) 0.0312(6) Uani 1 1 d . . . . .
H6B H 0.2711 0.2409 0.3785 0.037 Uiso 1 1 calc R U . . .
C7B C 0.21762(11) 0.2708(2) 0.28765(8) 0.0258(5) Uani 1 1 d . . . . .
C8B C 0.28070(12) 0.2318(2) 0.28522(8) 0.0302(5) Uani 1 1 d . . . . .
H8B H 0.2963 0.1656 0.3042 0.036 Uiso 1 1 calc R U . . .
C9B C 0.32198(13) 0.2853(2) 0.25620(9) 0.0350(6) Uani 1 1 d . . . . .
H9B H 0.3646 0.2550 0.2556 0.042 Uiso 1 1 calc R U . . .
C10B C 0.30133(13) 0.3814(3) 0.22846(8) 0.0374(6) Uani 1 1 d . . . . .
H10B H 0.3298 0.4203 0.2093 0.045 Uiso 1 1 calc R U . . .
C11B C 0.23856(13) 0.4210(3) 0.22873(8) 0.0405(7) Uani 1 1 d . . . . .
H11B H 0.2233 0.4863 0.2093 0.049 Uiso 1 1 calc R U . . .
C12B C 0.19792(12) 0.3654(3) 0.25742(8) 0.0348(6) Uani 1 1 d . . . . .
H12B H 0.1547 0.3926 0.2566 0.042 Uiso 1 1 calc R U . . .
C13B C 0.10987(11) 0.1428(2) 0.29328(7) 0.0253(5) Uani 1 1 d . . . . .
C14B C 0.12297(12) 0.0336(2) 0.26852(8) 0.0329(6) Uani 1 1 d . . . . .
H14B H 0.1651 0.0001 0.2697 0.039 Uiso 1 1 calc R U . . .
C15B C 0.07694(14) -0.0276(3) 0.24239(9) 0.0409(7) Uani 1 1 d . . . . .
H15B H 0.0878 -0.1025 0.2266 0.049 Uiso 1 1 calc R U . . .
C16B C 0.01558(14) 0.0193(3) 0.23917(9) 0.0428(7) Uani 1 1 d . . . . .
H16B H -0.0159 -0.0217 0.2209 0.051 Uiso 1 1 calc R U . . .
C17B C 0.00073(13) 0.1264(3) 0.26289(9) 0.0381(6) Uani 1 1 d . . . . .
H17B H -0.0415 0.1597 0.2612 0.046 Uiso 1 1 calc R U . . .
C18B C 0.04735(12) 0.1865(2) 0.28946(8) 0.0301(5) Uani 1 1 d . . . . .
H18B H 0.0359 0.2603 0.3056 0.036 Uiso 1 1 calc R U . . .
C19B C 0.13861(10) 0.3333(2) 0.35167(7) 0.0237(5) Uani 1 1 d . . . . .
C20B C 0.15398(11) 0.4634(2) 0.34845(9) 0.0306(5) Uani 1 1 d . . . . .
H20B H 0.1812 0.4900 0.3264 0.037 Uiso 1 1 calc R U . . .
C21B C 0.13102(12) 0.5561(2) 0.37631(10) 0.0404(7) Uani 1 1 d . . . . .
H21B H 0.1430 0.6440 0.3730 0.048 Uiso 1 1 calc R U . . .
C22B C 0.09110(12) 0.5221(3) 0.40866(9) 0.0383(6) Uani 1 1 d . . . . .
H22B H 0.0758 0.5853 0.4279 0.046 Uiso 1 1 calc R U . . .
C23B C 0.07400(12) 0.3946(3) 0.41237(9) 0.0363(6) Uani 1 1 d . . . . .
H23B H 0.0456 0.3693 0.4339 0.044 Uiso 1 1 calc R U . . .
C24B C 0.09793(12) 0.3028(2) 0.38493(8) 0.0311(6) Uani 1 1 d . . . . .
H24B H 0.0863 0.2150 0.3888 0.037 Uiso 1 1 calc R U . . .
C25B C 0.38233(11) 0.6771(2) 0.41730(8) 0.0300(5) Uani 1 1 d . . . . .
H25C H 0.3754 0.7159 0.4460 0.036 Uiso 1 1 calc R U . . .
H25D H 0.3891 0.5831 0.4213 0.036 Uiso 1 1 calc R U . . .
C26B C 0.32446(11) 0.7001(2) 0.38740(8) 0.0288(5) Uani 1 1 d . . . . .
H26C H 0.2873 0.6544 0.3987 0.035 Uiso 1 1 calc R U . . .
H26D H 0.3146 0.7936 0.3864 0.035 Uiso 1 1 calc R U . . .
C27B C 0.28653(11) 0.7045(2) 0.31181(8) 0.0293(5) Uani 1 1 d . . . . .
H27C H 0.2455 0.7130 0.3260 0.035 Uiso 1 1 calc R U . . .
H27D H 0.2803 0.6437 0.2872 0.035 Uiso 1 1 calc R U . . .
C28B C 0.30685(10) 0.8351(2) 0.29524(8) 0.0270(5) Uani 1 1 d . . . . .
H28C H 0.2769 0.8634 0.2714 0.032 Uiso 1 1 calc R U . . .
H28D H 0.3058 0.8996 0.3188 0.032 Uiso 1 1 calc R U . . .
C29B C 0.39856(12) 0.9580(2) 0.27391(8) 0.0309(6) Uani 1 1 d . . . . .
H29C H 0.3643 1.0171 0.2631 0.037 Uiso 1 1 calc R U . . .
H29D H 0.4318 0.9556 0.2523 0.037 Uiso 1 1 calc R U . . .
C30B C 0.42696(12) 1.0079(2) 0.31634(9) 0.0335(6) Uani 1 1 d . . . . .
H30C H 0.4477 1.0923 0.3117 0.040 Uiso 1 1 calc R U . . .
H30D H 0.3927 1.0208 0.3369 0.040 Uiso 1 1 calc R U . . .
C31B C 0.48983(12) 0.9422(2) 0.38149(8) 0.0343(6) Uani 1 1 d . . . . .
H31C H 0.4881 1.0366 0.3866 0.041 Uiso 1 1 calc R U . . .
H31D H 0.5337 0.9124 0.3894 0.041 Uiso 1 1 calc R U . . .
C32B C 0.44342(12) 0.8750(2) 0.40959(8) 0.0310(5) Uani 1 1 d . . . . .
H32C H 0.4575 0.8853 0.4404 0.037 Uiso 1 1 calc R U . . .
H32D H 0.4008 0.9151 0.4053 0.037 Uiso 1 1 calc R U . . .
C33B C 0.49712(12) 0.6659(2) 0.41480(8) 0.0324(6) Uani 1 1 d . . . . .
H33D H 0.5346 0.7028 0.4017 0.049 Uiso 1 1 calc R U . . .
H33E H 0.4933 0.5744 0.4070 0.049 Uiso 1 1 calc R U . . .
H33F H 0.5018 0.6743 0.4464 0.049 Uiso 1 1 calc R U . . .
C34B C 0.33536(13) 0.5106(2) 0.34230(10) 0.0388(6) Uani 1 1 d . . . . .
H34D H 0.3692 0.4775 0.3623 0.058 Uiso 1 1 calc R U . . .
H34E H 0.3427 0.4805 0.3129 0.058 Uiso 1 1 calc R U . . .
H34F H 0.2939 0.4790 0.3511 0.058 Uiso 1 1 calc R U . . .
C35B C 0.37217(13) 0.7560(3) 0.23765(8) 0.0369(6) Uani 1 1 d . . . . .
H35D H 0.3552 0.6688 0.2415 0.055 Uiso 1 1 calc R U . . .
H35E H 0.4159 0.7504 0.2280 0.055 Uiso 1 1 calc R U . . .
H35F H 0.3455 0.8022 0.2159 0.055 Uiso 1 1 calc R U . . .
C36B C 0.53387(12) 0.9223(3) 0.31087(10) 0.0468(7) Uani 1 1 d . . . . .
H36D H 0.5236 0.9098 0.2799 0.070 Uiso 1 1 calc R U . . .
H36E H 0.5635 0.8547 0.3213 0.070 Uiso 1 1 calc R U . . .
H36F H 0.5537 1.0072 0.3155 0.070 Uiso 1 1 calc R U . . .
Cl1A Cl -0.02422(3) 0.30168(7) 0.03379(2) 0.04614(19) Uani 1 1 d . . . . .
Cl1B Cl 0.49527(4) 0.59276(8) 0.29846(3) 0.0588(2) Uani 1 1 d . . . . .
Co1A Co 0.06980(2) 0.32794(3) 0.07021(2) 0.02332(9) Uani 1 1 d . . . . .
Co1B Co 0.42835(2) 0.72837(3) 0.32895(2) 0.01974(8) Uani 1 1 d . . . . .
N1A N 0.09337(9) 0.52606(19) 0.08768(6) 0.0273(4) Uani 1 1 d . . . . .
N2A N 0.14492(9) 0.35641(19) 0.02719(6) 0.0267(4) Uani 1 1 d . . . . .
N3A N 0.11436(9) 0.1403(2) 0.07768(8) 0.0345(5) Uani 1 1 d . . . . .
N4A N 0.06386(10) 0.3124(2) 0.13930(7) 0.0368(5) Uani 1 1 d . . . . .
N1B N 0.43933(9) 0.73578(17) 0.39869(6) 0.0223(4) Uani 1 1 d . . . . .
N2B N 0.33584(9) 0.65317(17) 0.34319(6) 0.0226(4) Uani 1 1 d . . . . .
N3B N 0.37206(9) 0.82666(18) 0.27940(6) 0.0234(4) Uani 1 1 d . . . . .
N4B N 0.47460(9) 0.91485(19) 0.33496(7) 0.0290(5) 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
B1A C19A 1.634(3) . ?
B1A C1A 1.649(3) . ?
B1A C13A 1.647(3) . ?
B1A C7A 1.650(3) . ?
B1B C7B 1.644(3) . ?
B1B C13B 1.646(4) . ?
B1B C1B 1.646(4) . ?
B1B C19B 1.651(3) . ?
C1A C6A 1.401(3) . ?
C1A C2A 1.405(3) . ?
C2A C3A 1.389(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.388(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.381(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.400(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C12A 1.392(3) . ?
C7A C8A 1.398(3) . ?
C8A C9A 1.395(3) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.377(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.371(4) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.392(3) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.396(3) . ?
C13A C18A 1.396(3) . ?
C14A C15A 1.394(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.380(4) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.378(4) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.388(3) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C24A 1.396(3) . ?
C19A C20A 1.402(3) . ?
C20A C21A 1.387(3) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.382(4) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.370(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.389(3) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A N1A 1.482(3) . ?
C25A C26A 1.508(3) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A N2A 1.479(3) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A N2A 1.482(3) . ?
C27A C28A 1.507(4) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A N3A 1.489(3) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A N3A 1.481(4) . ?
C29A C30A 1.504(4) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A N4A 1.489(4) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A N4A 1.480(4) . ?
C31A C32A 1.510(4) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A N1A 1.479(3) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A N1A 1.480(3) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A N2A 1.486(3) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A N3A 1.486(4) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A N4A 1.489(3) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C1B C2B 1.395(3) . ?
C1B C6B 1.398(3) . ?
C2B C3B 1.395(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.375(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.379(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.389(3) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C8B 1.390(3) . ?
C7B C12B 1.402(3) . ?
C8B C9B 1.392(3) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.371(4) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.381(4) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.385(4) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C18B 1.388(3) . ?
C13B C14B 1.400(3) . ?
C14B C15B 1.383(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.376(4) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.373(4) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.394(4) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.389(3) . ?
C19B C24B 1.404(3) . ?
C20B C21B 1.391(4) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.381(4) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.374(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.383(3) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B N1B 1.482(3) . ?
C25B C26B 1.510(3) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B N2B 1.481(3) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B N2B 1.483(3) . ?
C27B C28B 1.513(3) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B N3B 1.479(3) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B N3B 1.482(3) . ?
C29B C30B 1.506(4) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B N4B 1.485(3) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B N4B 1.486(3) . ?
C31B C32B 1.506(4) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B N1B 1.481(3) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B N1B 1.478(3) . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B N2B 1.475(3) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B N3B 1.484(3) . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B N4B 1.482(3) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
Cl1A Co1A 2.2425(8) . ?
Cl1B Co1B 2.2267(7) . ?
Co1A N2A 2.1315(19) . ?
Co1A N4A 2.152(2) . ?
Co1A N3A 2.163(2) . ?
Co1A N1A 2.171(2) . ?
Co1B N3B 2.1464(19) . ?
Co1B N2B 2.1574(19) . ?
Co1B N1B 2.1591(19) . ?
Co1B N4B 2.164(2) . ?

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
C19A B1A C1A 103.11(17) . . ?
C19A B1A C13A 112.03(18) . . ?
C1A B1A C13A 112.20(18) . . ?
C19A B1A C7A 112.28(19) . . ?
C1A B1A C7A 115.27(18) . . ?
C13A B1A C7A 102.30(17) . . ?
C7B B1B C13B 106.37(19) . . ?
C7B B1B C1B 112.97(19) . . ?
C13B B1B C1B 111.45(19) . . ?
C7B B1B C19B 111.31(19) . . ?
C13B B1B C19B 111.24(19) . . ?
C1B B1B C19B 103.63(19) . . ?
C6A C1A C2A 115.3(2) . . ?
C6A C1A B1A 125.0(2) . . ?
C2A C1A B1A 119.3(2) . . ?
C3A C2A C1A 122.9(2) . . ?
C3A C2A H2A 118.6 . . ?
C1A C2A H2A 118.6 . . ?
C2A C3A C4A 120.2(2) . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A H3A 119.9 . . ?
C5A C4A C3A 118.8(2) . . ?
C5A C4A H4A 120.6 . . ?
C3A C4A H4A 120.6 . . ?
C4A C5A C6A 120.5(2) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C1A C6A C5A 122.4(2) . . ?
C1A C6A H6A 118.8 . . ?
C5A C6A H6A 118.8 . . ?
C12A C7A C8A 115.0(2) . . ?
C12A C7A B1A 120.7(2) . . ?
C8A C7A B1A 124.0(2) . . ?
C9A C8A C7A 122.4(2) . . ?
C9A C8A H8A 118.8 . . ?
C7A C8A H8A 118.8 . . ?
C10A C9A C8A 120.4(2) . . ?
C10A C9A H9A 119.8 . . ?
C8A C9A H9A 119.8 . . ?
C11A C10A C9A 118.8(2) . . ?
C11A C10A H10A 120.6 . . ?
C9A C10A H10A 120.6 . . ?
C10A C11A C12A 120.2(3) . . ?
C10A C11A H11A 119.9 . . ?
C12A C11A H11A 119.9 . . ?
C7A C12A C11A 123.0(2) . . ?
C7A C12A H12A 118.5 . . ?
C11A C12A H12A 118.5 . . ?
C14A C13A C18A 115.2(2) . . ?
C14A C13A B1A 122.5(2) . . ?
C18A C13A B1A 121.9(2) . . ?
C15A C14A C13A 122.7(2) . . ?
C15A C14A H14A 118.7 . . ?
C13A C14A H14A 118.7 . . ?
C16A C15A C14A 120.3(2) . . ?
C16A C15A H15A 119.8 . . ?
C14A C15A H15A 119.8 . . ?
C15A C16A C17A 118.5(2) . . ?
C15A C16A H16A 120.8 . . ?
C17A C16A H16A 120.8 . . ?
C16A C17A C18A 120.7(2) . . ?
C16A C17A H17A 119.7 . . ?
C18A C17A H17A 119.7 . . ?
C17A C18A C13A 122.7(2) . . ?
C17A C18A H18A 118.7 . . ?
C13A C18A H18A 118.7 . . ?
C24A C19A C20A 115.3(2) . . ?
C24A C19A B1A 122.1(2) . . ?
C20A C19A B1A 122.3(2) . . ?
C21A C20A C19A 122.2(2) . . ?
C21A C20A H20A 118.9 . . ?
C19A C20A H20A 118.9 . . ?
C20A C21A C22A 120.2(2) . . ?
C20A C21A H21A 119.9 . . ?
C22A C21A H21A 119.9 . . ?
C23A C22A C21A 119.5(2) . . ?
C23A C22A H22A 120.3 . . ?
C21A C22A H22A 120.3 . . ?
C22A C23A C24A 119.8(3) . . ?
C22A C23A H23A 120.1 . . ?
C24A C23A H23A 120.1 . . ?
C23A C24A C19A 123.0(2) . . ?
C23A C24A H24A 118.5 . . ?
C19A C24A H24A 118.5 . . ?
N1A C25A C26A 110.2(2) . . ?
N1A C25A H25A 109.6 . . ?
C26A C25A H25A 109.6 . . ?
N1A C25A H25B 109.6 . . ?
C26A C25A H25B 109.6 . . ?
H25A C25A H25B 108.1 . . ?
N2A C26A C25A 110.23(19) . . ?
N2A C26A H26A 109.6 . . ?
C25A C26A H26A 109.6 . . ?
N2A C26A H26B 109.6 . . ?
C25A C26A H26B 109.6 . . ?
H26A C26A H26B 108.1 . . ?
N2A C27A C28A 110.4(2) . . ?
N2A C27A H27A 109.6 . . ?
C28A C27A H27A 109.6 . . ?
N2A C27A H27B 109.6 . . ?
C28A C27A H27B 109.6 . . ?
H27A C27A H27B 108.1 . . ?
N3A C28A C27A 109.8(2) . . ?
N3A C28A H28A 109.7 . . ?
C27A C28A H28A 109.7 . . ?
N3A C28A H28B 109.7 . . ?
C27A C28A H28B 109.7 . . ?
H28A C28A H28B 108.2 . . ?
N3A C29A C30A 111.5(2) . . ?
N3A C29A H29A 109.3 . . ?
C30A C29A H29A 109.3 . . ?
N3A C29A H29B 109.3 . . ?
C30A C29A H29B 109.3 . . ?
H29A C29A H29B 108.0 . . ?
N4A C30A C29A 110.0(2) . . ?
N4A C30A H30A 109.7 . . ?
C29A C30A H30A 109.7 . . ?
N4A C30A H30B 109.7 . . ?
C29A C30A H30B 109.7 . . ?
H30A C30A H30B 108.2 . . ?
N4A C31A C32A 110.3(2) . . ?
N4A C31A H31A 109.6 . . ?
C32A C31A H31A 109.6 . . ?
N4A C31A H31B 109.6 . . ?
C32A C31A H31B 109.6 . . ?
H31A C31A H31B 108.1 . . ?
N1A C32A C31A 109.9(2) . . ?
N1A C32A H32A 109.7 . . ?
C31A C32A H32A 109.7 . . ?
N1A C32A H32B 109.7 . . ?
C31A C32A H32B 109.7 . . ?
H32A C32A H32B 108.2 . . ?
N1A C33A H33A 109.5 . . ?
N1A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
N1A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
N2A C34A H34A 109.5 . . ?
N2A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
N2A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
N3A C35A H35A 109.5 . . ?
N3A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
N3A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
N4A C36A H36A 109.5 . . ?
N4A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
N4A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C2B C1B C6B 115.2(2) . . ?
C2B C1B B1B 124.5(2) . . ?
C6B C1B B1B 119.9(2) . . ?
C3B C2B C1B 122.7(2) . . ?
C3B C2B H2B 118.7 . . ?
C1B C2B H2B 118.7 . . ?
C4B C3B C2B 120.1(2) . . ?
C4B C3B H3B 119.9 . . ?
C2B C3B H3B 119.9 . . ?
C3B C4B C5B 119.1(2) . . ?
C3B C4B H4B 120.4 . . ?
C5B C4B H4B 120.4 . . ?
C4B C5B C6B 120.0(2) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C1B 122.9(2) . . ?
C5B C6B H6B 118.6 . . ?
C1B C6B H6B 118.6 . . ?
C8B C7B C12B 114.7(2) . . ?
C8B C7B B1B 125.4(2) . . ?
C12B C7B B1B 119.9(2) . . ?
C7B C8B C9B 122.9(2) . . ?
C7B C8B H8B 118.5 . . ?
C9B C8B H8B 118.5 . . ?
C10B C9B C8B 120.3(2) . . ?
C10B C9B H9B 119.9 . . ?
C8B C9B H9B 119.9 . . ?
C9B C10B C11B 119.0(2) . . ?
C9B C10B H10B 120.5 . . ?
C11B C10B H10B 120.5 . . ?
C10B C11B C12B 119.9(3) . . ?
C10B C11B H11B 120.1 . . ?
C12B C11B H11B 120.1 . . ?
C11B C12B C7B 123.1(3) . . ?
C11B C12B H12B 118.5 . . ?
C7B C12B H12B 118.5 . . ?
C18B C13B C14B 115.2(2) . . ?
C18B C13B B1B 124.1(2) . . ?
C14B C13B B1B 120.6(2) . . ?
C15B C14B C13B 122.6(3) . . ?
C15B C14B H14B 118.7 . . ?
C13B C14B H14B 118.7 . . ?
C16B C15B C14B 120.5(3) . . ?
C16B C15B H15B 119.8 . . ?
C14B C15B H15B 119.8 . . ?
C15B C16B C17B 118.8(3) . . ?
C15B C16B H16B 120.6 . . ?
C17B C16B H16B 120.6 . . ?
C16B C17B C18B 120.3(3) . . ?
C16B C17B H17B 119.9 . . ?
C18B C17B H17B 119.9 . . ?
C13B C18B C17B 122.7(2) . . ?
C13B C18B H18B 118.7 . . ?
C17B C18B H18B 118.7 . . ?
C20B C19B C24B 114.9(2) . . ?
C20B C19B B1B 125.8(2) . . ?
C24B C19B B1B 119.1(2) . . ?
C19B C20B C21B 122.4(2) . . ?
C19B C20B H20B 118.8 . . ?
C21B C20B H20B 118.8 . . ?
C22B C21B C20B 120.8(2) . . ?
C22B C21B H21B 119.6 . . ?
C20B C21B H21B 119.6 . . ?
C23B C22B C21B 118.4(2) . . ?
C23B C22B H22B 120.8 . . ?
C21B C22B H22B 120.8 . . ?
C22B C23B C24B 120.3(2) . . ?
C22B C23B H23B 119.9 . . ?
C24B C23B H23B 119.9 . . ?
C23B C24B C19B 123.1(2) . . ?
C23B C24B H24B 118.4 . . ?
C19B C24B H24B 118.4 . . ?
N1B C25B C26B 109.83(19) . . ?
N1B C25B H25C 109.7 . . ?
C26B C25B H25C 109.7 . . ?
N1B C25B H25D 109.7 . . ?
C26B C25B H25D 109.7 . . ?
H25C C25B H25D 108.2 . . ?
N2B C26B C25B 110.69(18) . . ?
N2B C26B H26C 109.5 . . ?
C25B C26B H26C 109.5 . . ?
N2B C26B H26D 109.5 . . ?
C25B C26B H26D 109.5 . . ?
H26C C26B H26D 108.1 . . ?
N2B C27B C28B 109.98(19) . . ?
N2B C27B H27C 109.7 . . ?
C28B C27B H27C 109.7 . . ?
N2B C27B H27D 109.7 . . ?
C28B C27B H27D 109.7 . . ?
H27C C27B H27D 108.2 . . ?
N3B C28B C27B 109.88(18) . . ?
N3B C28B H28C 109.7 . . ?
C27B C28B H28C 109.7 . . ?
N3B C28B H28D 109.7 . . ?
C27B C28B H28D 109.7 . . ?
H28C C28B H28D 108.2 . . ?
N3B C29B C30B 110.46(19) . . ?
N3B C29B H29C 109.6 . . ?
C30B C29B H29C 109.6 . . ?
N3B C29B H29D 109.6 . . ?
C30B C29B H29D 109.6 . . ?
H29C C29B H29D 108.1 . . ?
N4B C30B C29B 110.3(2) . . ?
N4B C30B H30C 109.6 . . ?
C29B C30B H30C 109.6 . . ?
N4B C30B H30D 109.6 . . ?
C29B C30B H30D 109.6 . . ?
H30C C30B H30D 108.1 . . ?
N4B C31B C32B 110.80(19) . . ?
N4B C31B H31C 109.5 . . ?
C32B C31B H31C 109.5 . . ?
N4B C31B H31D 109.5 . . ?
C32B C31B H31D 109.5 . . ?
H31C C31B H31D 108.1 . . ?
N1B C32B C31B 110.49(19) . . ?
N1B C32B H32C 109.6 . . ?
C31B C32B H32C 109.6 . . ?
N1B C32B H32D 109.6 . . ?
C31B C32B H32D 109.6 . . ?
H32C C32B H32D 108.1 . . ?
N1B C33B H33D 109.5 . . ?
N1B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
N1B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N2B C34B H34D 109.5 . . ?
N2B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
N2B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
N3B C35B H35D 109.5 . . ?
N3B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
N3B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
N4B C36B H36D 109.5 . . ?
N4B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
N4B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
N2A Co1A N4A 135.18(8) . . ?
N2A Co1A N3A 82.04(8) . . ?
N4A Co1A N3A 82.66(9) . . ?
N2A Co1A N1A 81.84(7) . . ?
N4A Co1A N1A 81.19(8) . . ?
N3A Co1A N1A 136.78(8) . . ?
N2A Co1A Cl1A 111.31(6) . . ?
N4A Co1A Cl1A 113.47(6) . . ?
N3A Co1A Cl1A 108.11(6) . . ?
N1A Co1A Cl1A 115.10(5) . . ?
N3B Co1B N2B 81.13(7) . . ?
N3B Co1B N1B 136.47(7) . . ?
N2B Co1B N1B 82.15(7) . . ?
N3B Co1B N4B 82.44(7) . . ?
N2B Co1B N4B 135.14(7) . . ?
N1B Co1B N4B 81.74(7) . . ?
N3B Co1B Cl1B 109.49(6) . . ?
N2B Co1B Cl1B 116.85(6) . . ?
N1B Co1B Cl1B 113.93(5) . . ?
N4B Co1B Cl1B 107.97(6) . . ?
C25A N1A C32A 110.87(19) . . ?
C25A N1A C33A 109.3(2) . . ?
C32A N1A C33A 110.5(2) . . ?
C25A N1A Co1A 108.46(14) . . ?
C32A N1A Co1A 104.30(15) . . ?
C33A N1A Co1A 113.27(16) . . ?
C26A N2A C27A 110.39(19) . . ?
C26A N2A C34A 109.79(19) . . ?
C27A N2A C34A 108.9(2) . . ?
C26A N2A Co1A 107.15(14) . . ?
C27A N2A Co1A 109.83(15) . . ?
C34A N2A Co1A 110.82(14) . . ?
C29A N3A C35A 109.5(2) . . ?
C29A N3A C28A 111.6(2) . . ?
C35A N3A C28A 109.5(2) . . ?
C29A N3A Co1A 107.47(17) . . ?
C35A N3A Co1A 114.94(17) . . ?
C28A N3A Co1A 103.88(15) . . ?
C31A N4A C36A 109.3(2) . . ?
C31A N4A C30A 110.2(2) . . ?
C36A N4A C30A 109.7(2) . . ?
C31A N4A Co1A 110.07(16) . . ?
C36A N4A Co1A 111.77(17) . . ?
C30A N4A Co1A 105.79(17) . . ?
C33B N1B C32B 111.16(18) . . ?
C33B N1B C25B 109.52(19) . . ?
C32B N1B C25B 110.43(18) . . ?
C33B N1B Co1B 111.47(14) . . ?
C32B N1B Co1B 105.31(14) . . ?
C25B N1B Co1B 108.86(14) . . ?
C34B N2B C26B 110.08(19) . . ?
C34B N2B C27B 109.99(18) . . ?
C26B N2B C27B 110.39(18) . . ?
C34B N2B Co1B 111.23(15) . . ?
C26B N2B Co1B 104.87(13) . . ?
C27B N2B Co1B 110.17(14) . . ?
C28B N3B C29B 110.05(18) . . ?
C28B N3B C35B 110.92(19) . . ?
C29B N3B C35B 109.64(19) . . ?
C28B N3B Co1B 106.18(13) . . ?
C29B N3B Co1B 108.63(14) . . ?
C35B N3B Co1B 111.34(14) . . ?
C36B N4B C30B 109.7(2) . . ?
C36B N4B C31B 109.2(2) . . ?
C30B N4B C31B 111.2(2) . . ?
C36B N4B Co1B 112.77(17) . . ?
C30B N4B Co1B 104.68(14) . . ?
C31B N4B Co1B 109.15(14) . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.105

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1827494'
_audit_update_record             
;
2018-03-03 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H48 B Br Co N4'
_chemical_formula_weight         686.43

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'
B B 0.0013 0.0007 '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      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                   20.9569(16)
_cell_length_b                   10.4803(8)
_cell_length_c                   31.079(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.093(2)
_cell_angle_gamma                90
_cell_volume                     6821.6(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    155(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             2872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.370
_exptl_absorpt_coefficient_mu    1.705
_shelx_estimated_absorpt_T_min   0.549
_shelx_estimated_absorpt_T_max   0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5487
_exptl_absorpt_correction_T_max  0.5711
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      155(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47519
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.051
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             12027
_reflns_number_gt                8776
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0909P)²+12.0429P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12027
_refine_ls_number_parameters     783
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1759
_refine_ls_wR_factor_gt          0.1617
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.42918(3) 0.18545(6) 0.42867(2) 0.01643(17) Uani 1 1 d . . . . .
Co2 Co 0.92647(3) 0.27178(5) 0.33063(2) 0.01420(17) Uani 1 1 d . . . . .
Br1 Br 0.52857(3) 0.20450(6) 0.46912(2) 0.0465(2) Uani 1 1 d . . . . .
Br2 Br 1.00275(4) 0.40655(7) 0.29966(2) 0.0519(2) Uani 1 1 d . . . . .
N1 N 0.3535(2) 0.1492(4) 0.47127(14) 0.0213(10) Uani 1 1 d . . . . .
N2 N 0.4065(2) -0.0092(4) 0.40879(13) 0.0200(9) Uani 1 1 d . . . . .
N3 N 0.4360(2) 0.2087(4) 0.36030(14) 0.0279(11) Uani 1 1 d . . . . .
N4 N 0.3835(2) 0.3704(4) 0.42322(15) 0.0274(11) Uani 1 1 d . . . . .
N5 N 0.93588(19) 0.2678(3) 0.39985(12) 0.0155(9) Uani 1 1 d . . . . .
N6 N 0.8344(2) 0.3531(3) 0.34394(13) 0.0182(9) Uani 1 1 d . . . . .
N7 N 0.8691(2) 0.1755(4) 0.28188(13) 0.0185(9) Uani 1 1 d . . . . .
N8 N 0.9693(2) 0.0837(4) 0.33782(14) 0.0228(10) Uani 1 1 d . . . . .
B1 B 0.1480(3) 0.7246(5) 0.41913(18) 0.0177(12) Uani 1 1 d . . . . .
B2 B 0.3343(3) 0.2112(5) 0.67692(19) 0.0190(13) Uani 1 1 d . . . . .
C1 C 0.3128(3) 0.2667(5) 0.4741(2) 0.0315(14) Uani 1 1 d . . . . .
H1A H 0.2690 0.2421 0.4788 0.038 Uiso 1 1 calc R U . . .
H1B H 0.3278 0.3182 0.4983 0.038 Uiso 1 1 calc R U . . .
C2 C 0.3153(3) 0.3433(5) 0.4336(2) 0.0342(14) Uani 1 1 d . . . . .
H2A H 0.2926 0.4230 0.4371 0.041 Uiso 1 1 calc R U . . .
H2B H 0.2946 0.2966 0.4100 0.041 Uiso 1 1 calc R U . . .
C3 C 0.3884(3) 0.4156(5) 0.3785(2) 0.0428(16) Uani 1 1 d . . . . .
H3A H 0.4281 0.4618 0.3757 0.051 Uiso 1 1 calc R U . . .
H3B H 0.3535 0.4736 0.3715 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3862(3) 0.3046(6) 0.3473(2) 0.0428(16) Uani 1 1 d . . . . .
H4A H 0.3443 0.2651 0.3471 0.051 Uiso 1 1 calc R U . . .
H4B H 0.3936 0.3351 0.3184 0.051 Uiso 1 1 calc R U . . .
C5 C 0.4223(3) 0.0857(6) 0.33813(18) 0.0388(15) Uani 1 1 d . . . . .
H5A H 0.4620 0.0412 0.3335 0.047 Uiso 1 1 calc R U . . .
H5B H 0.4016 0.1020 0.3102 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3796(3) 0.0033(5) 0.36464(18) 0.0331(14) Uani 1 1 d . . . . .
H6A H 0.3374 0.0411 0.3653 0.040 Uiso 1 1 calc R U . . .
H6B H 0.3755 -0.0805 0.3516 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3584(3) -0.0617(5) 0.43767(18) 0.0261(12) Uani 1 1 d . . . . .
H7A H 0.3798 -0.1004 0.4626 0.031 Uiso 1 1 calc R U . . .
H7B H 0.3336 -0.1272 0.4227 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3147(3) 0.0433(4) 0.45200(19) 0.0265(13) Uani 1 1 d . . . . .
H8A H 0.2892 0.0747 0.4275 0.032 Uiso 1 1 calc R U . . .
H8B H 0.2859 0.0103 0.4731 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3779(3) 0.1143(5) 0.51529(17) 0.0333(14) Uani 1 1 d . . . . .
H9A H 0.3427 0.0961 0.5332 0.050 Uiso 1 1 calc R U . . .
H9B H 0.4022 0.1840 0.5274 0.050 Uiso 1 1 calc R U . . .
H9C H 0.4047 0.0402 0.5137 0.050 Uiso 1 1 calc R U . . .
C10 C 0.4094(3) 0.4695(5) 0.4534(2) 0.0374(15) Uani 1 1 d . . . . .
H10A H 0.4537 0.4835 0.4482 0.056 Uiso 1 1 calc R U . . .
H10B H 0.4050 0.4411 0.4825 0.056 Uiso 1 1 calc R U . . .
H10C H 0.3861 0.5476 0.4490 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5001(3) 0.2545(7) 0.3488(2) 0.0444(16) Uani 1 1 d . . . . .
H11A H 0.5018 0.2616 0.3180 0.067 Uiso 1 1 calc R U . . .
H11B H 0.5319 0.1951 0.3592 0.067 Uiso 1 1 calc R U . . .
H11C H 0.5080 0.3366 0.3616 0.067 Uiso 1 1 calc R U . . .
C12 C 0.4633(3) -0.0948(5) 0.4095(2) 0.0370(15) Uani 1 1 d . . . . .
H12A H 0.4510 -0.1773 0.3987 0.055 Uiso 1 1 calc R U . . .
H12B H 0.4800 -0.1031 0.4386 0.055 Uiso 1 1 calc R U . . .
H12C H 0.4954 -0.0591 0.3919 0.055 Uiso 1 1 calc R U . . .
C13 C 0.8792(3) 0.3303(5) 0.41796(16) 0.0250(12) Uani 1 1 d . . . . .
H13A H 0.8872 0.4209 0.4215 0.030 Uiso 1 1 calc R U . . .
H13B H 0.8712 0.2944 0.4460 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8219(3) 0.3102(5) 0.38814(16) 0.0250(12) Uani 1 1 d . . . . .
H14A H 0.8108 0.2203 0.3876 0.030 Uiso 1 1 calc R U . . .
H14B H 0.7859 0.3571 0.3989 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7851(2) 0.3053(4) 0.31315(17) 0.0239(12) Uani 1 1 d . . . . .
H15A H 0.7806 0.3634 0.2889 0.029 Uiso 1 1 calc R U . . .
H15B H 0.7444 0.3009 0.3270 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8033(2) 0.1738(4) 0.29727(17) 0.0215(11) Uani 1 1 d . . . . .
H16A H 0.8002 0.1124 0.3205 0.026 Uiso 1 1 calc R U . . .
H16B H 0.7739 0.1480 0.2740 0.026 Uiso 1 1 calc R U . . .
C17 C 0.8936(3) 0.0441(5) 0.27744(16) 0.0248(12) Uani 1 1 d . . . . .
H17A H 0.9268 0.0430 0.2565 0.030 Uiso 1 1 calc R U . . .
H17B H 0.8593 -0.0114 0.2670 0.030 Uiso 1 1 calc R U . . .
C18 C 0.9202(3) -0.0048(4) 0.32038(18) 0.0280(13) Uani 1 1 d . . . . .
H18A H 0.8860 -0.0123 0.3405 0.034 Uiso 1 1 calc R U . . .
H18B H 0.9387 -0.0887 0.3166 0.034 Uiso 1 1 calc R U . . .
C19 C 0.9847(3) 0.0590(5) 0.38421(17) 0.0289(13) Uani 1 1 d . . . . .
H19A H 1.0280 0.0867 0.3913 0.035 Uiso 1 1 calc R U . . .
H19B H 0.9820 -0.0317 0.3900 0.035 Uiso 1 1 calc R U . . .
C20 C 0.9381(3) 0.1310(5) 0.41198(16) 0.0237(12) Uani 1 1 d . . . . .
H20A H 0.8958 0.0940 0.4082 0.028 Uiso 1 1 calc R U . . .
H20B H 0.9514 0.1229 0.4421 0.028 Uiso 1 1 calc R U . . .
C21 C 0.9945(3) 0.3342(5) 0.41615(17) 0.0257(12) Uani 1 1 d . . . . .
H21A H 0.9972 0.3291 0.4470 0.038 Uiso 1 1 calc R U . . .
H21B H 0.9929 0.4221 0.4075 0.038 Uiso 1 1 calc R U . . .
H21C H 1.0313 0.2942 0.4045 0.038 Uiso 1 1 calc R U . . .
C22 C 0.8368(3) 0.4947(4) 0.34230(19) 0.0322(14) Uani 1 1 d . . . . .
H22A H 0.8447 0.5217 0.3135 0.048 Uiso 1 1 calc R U . . .
H22B H 0.8705 0.5250 0.3614 0.048 Uiso 1 1 calc R U . . .
H22C H 0.7968 0.5290 0.3510 0.048 Uiso 1 1 calc R U . . .
C23 C 0.8720(3) 0.2436(5) 0.24007(16) 0.0286(13) Uani 1 1 d . . . . .
H23A H 0.8461 0.1996 0.2187 0.043 Uiso 1 1 calc R U . . .
H23B H 0.9154 0.2462 0.2312 0.043 Uiso 1 1 calc R U . . .
H23C H 0.8563 0.3291 0.2433 0.043 Uiso 1 1 calc R U . . .
C24 C 1.0295(3) 0.0681(6) 0.31408(19) 0.0382(15) Uani 1 1 d . . . . .
H24A H 1.0471 -0.0150 0.3198 0.057 Uiso 1 1 calc R U . . .
H24B H 1.0597 0.1321 0.3235 0.057 Uiso 1 1 calc R U . . .
H24C H 1.0204 0.0773 0.2837 0.057 Uiso 1 1 calc R U . . .
C25 C 0.1570(2) 0.8814(4) 0.42166(15) 0.0175(10) Uani 1 1 d . . . . .
C26 C 0.1447(2) 0.9459(5) 0.46044(16) 0.0214(11) Uani 1 1 d . . . . .
H26 H 0.1371 0.8979 0.4849 0.026 Uiso 1 1 calc R U . . .
C27 C 0.1435(3) 1.0778(5) 0.46346(17) 0.0270(12) Uani 1 1 d . . . . .
H27 H 0.1345 1.1161 0.4896 0.032 Uiso 1 1 calc R U . . .
C28 C 0.1554(3) 1.1534(5) 0.42805(19) 0.0281(13) Uani 1 1 d . . . . .
H28 H 0.1551 1.2419 0.4302 0.034 Uiso 1 1 calc R U . . .
C29 C 0.1678(3) 1.0945(5) 0.38953(18) 0.0255(12) Uani 1 1 d . . . . .
H29 H 0.1761 1.1436 0.3654 0.031 Uiso 1 1 calc R U . . .
C30 C 0.1679(2) 0.9612(4) 0.38661(16) 0.0212(11) Uani 1 1 d . . . . .
H30 H 0.1756 0.9240 0.3601 0.025 Uiso 1 1 calc R U . . .
C31 C 0.1829(2) 0.6550(4) 0.37849(15) 0.0179(11) Uani 1 1 d . . . . .
C32 C 0.1604(3) 0.5365(5) 0.36303(16) 0.0243(12) Uani 1 1 d . . . . .
H32 H 0.1231 0.5033 0.3739 0.029 Uiso 1 1 calc R U . . .
C33 C 0.1919(3) 0.4668(5) 0.33198(17) 0.0292(13) Uani 1 1 d . . . . .
H33 H 0.1759 0.3882 0.3229 0.035 Uiso 1 1 calc R U . . .
C34 C 0.2469(3) 0.5141(5) 0.31470(17) 0.0318(14) Uani 1 1 d . . . . .
H34 H 0.2675 0.4687 0.2936 0.038 Uiso 1 1 calc R U . . .
C35 C 0.2703(3) 0.6282(6) 0.32902(17) 0.0313(13) Uani 1 1 d . . . . .
H35 H 0.3076 0.6602 0.3178 0.038 Uiso 1 1 calc R U . . .
C36 C 0.2390(2) 0.6985(5) 0.36056(16) 0.0240(12) Uani 1 1 d . . . . .
H36 H 0.2562 0.7761 0.3697 0.029 Uiso 1 1 calc R U . . .
C37 C 0.1811(2) 0.6515(4) 0.46119(14) 0.0150(10) Uani 1 1 d . . . . .
C38 C 0.2373(2) 0.6941(4) 0.48206(15) 0.0191(11) Uani 1 1 d . . . . .
H38 H 0.2539 0.7723 0.4738 0.023 Uiso 1 1 calc R U . . .
C39 C 0.2695(3) 0.6265(5) 0.51429(16) 0.0233(12) Uani 1 1 d . . . . .
H39 H 0.3070 0.6590 0.5269 0.028 Uiso 1 1 calc R U . . .
C40 C 0.2458(3) 0.5097(5) 0.52794(16) 0.0247(12) Uani 1 1 d . . . . .
H40 H 0.2666 0.4639 0.5499 0.030 Uiso 1 1 calc R U . . .
C41 C 0.1901(3) 0.4635(4) 0.50784(16) 0.0241(12) Uani 1 1 d . . . . .
H41 H 0.1738 0.3851 0.5161 0.029 Uiso 1 1 calc R U . . .
C42 C 0.1590(3) 0.5327(4) 0.47587(16) 0.0227(12) Uani 1 1 d . . . . .
H42 H 0.1216 0.4996 0.4633 0.027 Uiso 1 1 calc R U . . .
C43 C 0.0704(2) 0.7070(4) 0.41622(16) 0.0190(11) Uani 1 1 d . . . . .
C44 C 0.0350(2) 0.7019(4) 0.37735(17) 0.0217(11) Uani 1 1 d . . . . .
H44 H 0.0568 0.7004 0.3518 0.026 Uiso 1 1 calc R U . . .
C45 C -0.0314(3) 0.6990(4) 0.37506(18) 0.0264(12) Uani 1 1 d . . . . .
H45 H -0.0529 0.6951 0.3484 0.032 Uiso 1 1 calc R U . . .
C46 C -0.0658(3) 0.7019(4) 0.41252(19) 0.0289(13) Uani 1 1 d . . . . .
H46 H -0.1102 0.7007 0.4114 0.035 Uiso 1 1 calc R U . . .
C47 C -0.0317(3) 0.7068(5) 0.45173(19) 0.0344(14) Uani 1 1 d . . . . .
H47 H -0.0536 0.7087 0.4772 0.041 Uiso 1 1 calc R U . . .
C48 C 0.0338(3) 0.7089(5) 0.45332(18) 0.0286(13) Uani 1 1 d . . . . .
H48 H 0.0550 0.7117 0.4801 0.034 Uiso 1 1 calc R U . . .
C49 C 0.3633(2) 0.3267(4) 0.64696(16) 0.0188(11) Uani 1 1 d . . . . .
C50 C 0.3465(2) 0.4547(4) 0.64809(18) 0.0238(12) Uani 1 1 d . . . . .
H50 H 0.3194 0.4823 0.6692 0.029 Uiso 1 1 calc R U . . .
C51 C 0.3687(3) 0.5432(5) 0.6190(2) 0.0322(14) Uani 1 1 d . . . . .
H51 H 0.3555 0.6278 0.6206 0.039 Uiso 1 1 calc R U . . .
C52 C 0.4098(3) 0.5075(5) 0.58774(19) 0.0329(14) Uani 1 1 d . . . . .
H52 H 0.4247 0.5668 0.5682 0.039 Uiso 1 1 calc R U . . .
C53 C 0.4285(3) 0.3817(5) 0.58600(17) 0.0276(13) Uani 1 1 d . . . . .
H53 H 0.4572 0.3561 0.5655 0.033 Uiso 1 1 calc R U . . .
C54 C 0.4053(3) 0.2935(4) 0.61421(17) 0.0249(12) Uani 1 1 d . . . . .
H54 H 0.4178 0.2087 0.6117 0.030 Uiso 1 1 calc R U . . .
C55 C 0.2998(2) 0.1136(4) 0.64129(16) 0.0183(11) Uani 1 1 d . . . . .
C56 C 0.2471(3) 0.1534(5) 0.61641(17) 0.0251(12) Uani 1 1 d . . . . .
H56 H 0.2290 0.2320 0.6226 0.030 Uiso 1 1 calc R U . . .
C57 C 0.2199(3) 0.0819(5) 0.58283(17) 0.0280(13) Uani 1 1 d . . . . .
H57 H 0.1838 0.1117 0.5677 0.034 Uiso 1 1 calc R U . . .
C58 C 0.2468(3) -0.0339(5) 0.57203(17) 0.0297(14) Uani 1 1 d . . . . .
H58 H 0.2295 -0.0819 0.5493 0.036 Uiso 1 1 calc R U . . .
C59 C 0.2999(3) -0.0771(4) 0.59567(17) 0.0259(13) Uani 1 1 d . . . . .
H59 H 0.3185 -0.1547 0.5887 0.031 Uiso 1 1 calc R U . . .
C60 C 0.3254(3) -0.0051(4) 0.62965(16) 0.0221(12) Uani 1 1 d . . . . .
H60 H 0.3607 -0.0365 0.6453 0.027 Uiso 1 1 calc R U . . .
C61 C 0.3916(3) 0.1390(4) 0.70499(16) 0.0210(11) Uani 1 1 d . . . . .
C62 C 0.4548(3) 0.1815(5) 0.70856(17) 0.0241(12) Uani 1 1 d . . . . .
H62 H 0.4664 0.2529 0.6929 0.029 Uiso 1 1 calc R U . . .
C63 C 0.5013(3) 0.1209(5) 0.73479(18) 0.0316(13) Uani 1 1 d . . . . .
H63 H 0.5424 0.1542 0.7368 0.038 Uiso 1 1 calc R U . . .
C64 C 0.4869(3) 0.0133(5) 0.75747(18) 0.0356(15) Uani 1 1 d . . . . .
H64 H 0.5180 -0.0283 0.7743 0.043 Uiso 1 1 calc R U . . .
C65 C 0.4247(3) -0.0319(5) 0.75462(18) 0.0330(14) Uani 1 1 d . . . . .
H65 H 0.4138 -0.1046 0.7698 0.040 Uiso 1 1 calc R U . . .
C66 C 0.3789(3) 0.0298(5) 0.72951(17) 0.0268(13) Uani 1 1 d . . . . .
H66 H 0.3376 -0.0024 0.7287 0.032 Uiso 1 1 calc R U . . .
C67 C 0.2841(3) 0.2677(5) 0.71153(16) 0.0227(12) Uani 1 1 d . . . . .
C68 C 0.3047(3) 0.3641(5) 0.74062(17) 0.0316(13) Uani 1 1 d . . . . .
H68 H 0.3470 0.3914 0.7407 0.038 Uiso 1 1 calc R U . . .
C69 C 0.2630(3) 0.4195(5) 0.76938(17) 0.0331(14) Uani 1 1 d . . . . .
H69 H 0.2774 0.4848 0.7875 0.040 Uiso 1 1 calc R U . . .
C70 C 0.2011(3) 0.3787(5) 0.77128(17) 0.0337(15) Uani 1 1 d . . . . .
H70 H 0.1737 0.4159 0.7906 0.040 Uiso 1 1 calc R U . . .
C71 C 0.1796(3) 0.2816(5) 0.74420(18) 0.0300(14) Uani 1 1 d . . . . .
H71 H 0.1378 0.2524 0.7453 0.036 Uiso 1 1 calc R U . . .
C72 C 0.2212(3) 0.2280(5) 0.71519(17) 0.0250(12) Uani 1 1 d . . . . .
H72 H 0.2061 0.1624 0.6974 0.030 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.137(4) . ?
Co1 N3 2.149(4) . ?
Co1 N4 2.166(4) . ?
Co1 N2 2.179(4) . ?
Co1 Br1 2.4017(10) . ?
Co2 N7 2.151(4) . ?
Co2 N5 2.154(4) . ?
Co2 N6 2.162(4) . ?
Co2 N8 2.174(4) . ?
Co2 Br2 2.3641(8) . ?
N1 C8 1.489(6) . ?
N1 C9 1.489(7) . ?
N1 C1 1.502(6) . ?
N2 C6 1.470(7) . ?
N2 C7 1.479(6) . ?
N2 C12 1.491(6) . ?
N3 C11 1.482(7) . ?
N3 C5 1.485(7) . ?
N3 C4 1.494(8) . ?
N4 C3 1.475(7) . ?
N4 C10 1.488(7) . ?
N4 C2 1.503(7) . ?
N5 C20 1.483(6) . ?
N5 C13 1.485(6) . ?
N5 C21 1.485(7) . ?
N6 C15 1.471(7) . ?
N6 C14 1.478(6) . ?
N6 C22 1.486(6) . ?
N7 C16 1.476(6) . ?
N7 C17 1.477(6) . ?
N7 C23 1.486(6) . ?
N8 C18 1.474(7) . ?
N8 C19 1.489(7) . ?
N8 C24 1.493(6) . ?
B1 C43 1.637(8) . ?
B1 C37 1.646(7) . ?
B1 C31 1.652(6) . ?
B1 C25 1.655(7) . ?
B2 C61 1.642(8) . ?
B2 C67 1.644(7) . ?
B2 C55 1.655(8) . ?
B2 C49 1.656(7) . ?
C1 C2 1.494(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.514(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.509(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.510(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.505(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.517(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.517(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.526(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C30 1.399(7) . ?
C25 C26 1.414(7) . ?
C26 C27 1.386(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.400(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.396(7) . ?
C31 C32 1.406(7) . ?
C32 C33 1.396(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.362(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.408(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.396(7) . ?
C37 C42 1.410(7) . ?
C38 C39 1.383(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.393(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.390(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.375(8) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.395(7) . ?
C43 C48 1.408(7) . ?
C44 C45 1.391(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.392(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.390(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.373(8) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.387(7) . ?
C49 C54 1.414(7) . ?
C50 C51 1.388(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.374(8) . ?
C51 H51 0.9300 . ?
C52 C53 1.377(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.375(7) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.390(8) . ?
C55 C60 1.407(6) . ?
C56 C57 1.390(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.385(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.387(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.389(7) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.397(8) . ?
C61 C66 1.406(7) . ?
C62 C63 1.400(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.370(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.386(8) . ?
C64 H64 0.9300 . ?
C65 C66 1.375(8) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C72 1.390(7) . ?
C67 C68 1.413(8) . ?
C68 C69 1.400(7) . ?
C68 H68 0.9300 . ?
C69 C70 1.368(8) . ?
C69 H69 0.9300 . ?
C70 C71 1.385(8) . ?
C70 H70 0.9300 . ?
C71 C72 1.395(7) . ?
C71 H71 0.9300 . ?
C72 H72 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
N1 Co1 N3 135.26(18) . . ?
N1 Co1 N4 82.62(15) . . ?
N3 Co1 N4 82.31(17) . . ?
N1 Co1 N2 81.35(15) . . ?
N3 Co1 N2 81.23(16) . . ?
N4 Co1 N2 136.40(17) . . ?
N1 Co1 Br1 109.86(13) . . ?
N3 Co1 Br1 114.88(13) . . ?
N4 Co1 Br1 109.82(13) . . ?
N2 Co1 Br1 113.75(12) . . ?
N7 Co2 N5 136.29(14) . . ?
N7 Co2 N6 80.79(15) . . ?
N5 Co2 N6 82.32(15) . . ?
N7 Co2 N8 82.25(16) . . ?
N5 Co2 N8 81.79(15) . . ?
N6 Co2 N8 134.87(15) . . ?
N7 Co2 Br2 111.27(10) . . ?
N5 Co2 Br2 112.31(11) . . ?
N6 Co2 Br2 117.61(10) . . ?
N8 Co2 Br2 107.50(11) . . ?
C8 N1 C9 110.6(4) . . ?
C8 N1 C1 109.4(4) . . ?
C9 N1 C1 109.0(4) . . ?
C8 N1 Co1 106.9(3) . . ?
C9 N1 Co1 112.0(3) . . ?
C1 N1 Co1 109.0(3) . . ?
C6 N2 C7 110.7(4) . . ?
C6 N2 C12 110.3(4) . . ?
C7 N2 C12 109.1(4) . . ?
C6 N2 Co1 104.7(3) . . ?
C7 N2 Co1 108.8(3) . . ?
C12 N2 Co1 113.1(3) . . ?
C11 N3 C5 109.3(4) . . ?
C11 N3 C4 110.3(5) . . ?
C5 N3 C4 109.7(5) . . ?
C11 N3 Co1 111.7(4) . . ?
C5 N3 Co1 110.0(3) . . ?
C4 N3 Co1 105.9(3) . . ?
C3 N4 C10 109.5(4) . . ?
C3 N4 C2 111.3(5) . . ?
C10 N4 C2 108.9(4) . . ?
C3 N4 Co1 108.3(3) . . ?
C10 N4 Co1 115.2(4) . . ?
C2 N4 Co1 103.6(3) . . ?
C20 N5 C13 110.4(4) . . ?
C20 N5 C21 110.4(4) . . ?
C13 N5 C21 109.1(4) . . ?
C20 N5 Co2 105.9(3) . . ?
C13 N5 Co2 109.0(3) . . ?
C21 N5 Co2 112.1(3) . . ?
C15 N6 C14 110.9(4) . . ?
C15 N6 C22 110.0(4) . . ?
C14 N6 C22 110.1(4) . . ?
C15 N6 Co2 110.6(3) . . ?
C14 N6 Co2 104.3(3) . . ?
C22 N6 Co2 110.9(3) . . ?
C16 N7 C17 110.6(4) . . ?
C16 N7 C23 110.9(4) . . ?
C17 N7 C23 109.9(4) . . ?
C16 N7 Co2 106.4(3) . . ?
C17 N7 Co2 108.4(3) . . ?
C23 N7 Co2 110.5(3) . . ?
C18 N8 C19 111.8(4) . . ?
C18 N8 C24 109.9(4) . . ?
C19 N8 C24 107.6(4) . . ?
C18 N8 Co2 104.6(3) . . ?
C19 N8 Co2 109.4(3) . . ?
C24 N8 Co2 113.7(3) . . ?
C43 B1 C37 112.4(4) . . ?
C43 B1 C31 112.0(4) . . ?
C37 B1 C31 102.5(4) . . ?
C43 B1 C25 103.0(4) . . ?
C37 B1 C25 112.4(4) . . ?
C31 B1 C25 115.0(4) . . ?
C61 B2 C67 107.0(4) . . ?
C61 B2 C55 111.3(4) . . ?
C67 B2 C55 112.7(4) . . ?
C61 B2 C49 111.1(4) . . ?
C67 B2 C49 111.2(4) . . ?
C55 B2 C49 103.7(4) . . ?
C2 C1 N1 110.8(4) . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 N4 110.2(5) . . ?
C1 C2 H2A 109.6 . . ?
N4 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
N4 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N4 C3 C4 110.9(4) . . ?
N4 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N4 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N3 C4 C3 109.8(5) . . ?
N3 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N3 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 C6 110.6(4) . . ?
N3 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N2 C6 C5 110.3(5) . . ?
N2 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C8 110.0(4) . . ?
N2 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N1 C8 C7 109.5(4) . . ?
N1 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 C14 109.6(4) . . ?
N5 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
N5 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N6 C14 C13 111.4(4) . . ?
N6 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N6 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N6 C15 C16 110.0(4) . . ?
N6 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
N6 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N7 C16 C15 110.1(4) . . ?
N7 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
N7 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
N7 C17 C18 110.5(4) . . ?
N7 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N8 C18 C17 109.9(4) . . ?
N8 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
N8 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N8 C19 C20 109.9(4) . . ?
N8 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
N8 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N5 C20 C19 110.4(4) . . ?
N5 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
N5 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 114.7(4) . . ?
C30 C25 B1 125.3(4) . . ?
C26 C25 B1 119.4(4) . . ?
C27 C26 C25 122.6(5) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C28 120.8(5) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 118.6(5) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 123.1(5) . . ?
C25 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C36 C31 C32 115.4(4) . . ?
C36 C31 B1 124.3(4) . . ?
C32 C31 B1 120.0(4) . . ?
C33 C32 C31 122.5(5) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C34 C33 C32 120.3(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.0(5) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 121.0(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 121.9(5) . . ?
C31 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C38 C37 C42 114.4(5) . . ?
C38 C37 B1 122.9(4) . . ?
C42 C37 B1 122.3(4) . . ?
C39 C38 C37 123.6(5) . . ?
C39 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
C38 C39 C40 120.1(5) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 118.1(5) . . ?
C41 C40 H40 120.9 . . ?
C39 C40 H40 120.9 . . ?
C42 C41 C40 120.6(5) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C37 123.1(5) . . ?
C41 C42 H42 118.4 . . ?
C37 C42 H42 118.4 . . ?
C44 C43 C48 114.9(5) . . ?
C44 C43 B1 123.2(4) . . ?
C48 C43 B1 121.5(5) . . ?
C45 C44 C43 123.0(5) . . ?
C45 C44 H44 118.5 . . ?
C43 C44 H44 118.5 . . ?
C44 C45 C46 120.3(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C47 C46 C45 118.0(5) . . ?
C47 C46 H46 121.0 . . ?
C45 C46 H46 121.0 . . ?
C48 C47 C46 120.8(5) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C43 123.0(6) . . ?
C47 C48 H48 118.5 . . ?
C43 C48 H48 118.5 . . ?
C50 C49 C54 114.9(4) . . ?
C50 C49 B2 126.5(4) . . ?
C54 C49 B2 118.4(4) . . ?
C49 C50 C51 122.6(5) . . ?
C49 C50 H50 118.7 . . ?
C51 C50 H50 118.7 . . ?
C52 C51 C50 120.8(5) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 118.4(5) . . ?
C51 C52 H52 120.8 . . ?
C53 C52 H52 120.8 . . ?
C54 C53 C52 120.7(5) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C49 122.5(4) . . ?
C53 C54 H54 118.8 . . ?
C49 C54 H54 118.8 . . ?
C56 C55 C60 115.2(5) . . ?
C56 C55 B2 120.4(4) . . ?
C60 C55 B2 123.9(5) . . ?
C57 C56 C55 123.5(5) . . ?
C57 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
C58 C57 C56 119.7(6) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C59 118.9(5) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C58 C59 C60 120.3(5) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C55 122.4(5) . . ?
C59 C60 H60 118.8 . . ?
C55 C60 H60 118.8 . . ?
C62 C61 C66 114.4(5) . . ?
C62 C61 B2 124.5(4) . . ?
C66 C61 B2 121.0(5) . . ?
C61 C62 C63 122.7(5) . . ?
C61 C62 H62 118.7 . . ?
C63 C62 H62 118.7 . . ?
C64 C63 C62 120.7(6) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 C65 118.2(6) . . ?
C63 C64 H64 120.9 . . ?
C65 C64 H64 120.9 . . ?
C66 C65 C64 120.7(5) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C61 123.3(5) . . ?
C65 C66 H66 118.4 . . ?
C61 C66 H66 118.4 . . ?
C72 C67 C68 115.5(4) . . ?
C72 C67 B2 125.3(5) . . ?
C68 C67 B2 119.2(5) . . ?
C69 C68 C67 121.4(6) . . ?
C69 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C70 C69 C68 120.9(5) . . ?
C70 C69 H69 119.5 . . ?
C68 C69 H69 119.5 . . ?
C69 C70 C71 119.4(5) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 H70 120.3 . . ?
C70 C71 C72 119.5(5) . . ?
C70 C71 H71 120.3 . . ?
C72 C71 H71 120.3 . . ?
C67 C72 C71 123.3(5) . . ?
C67 C72 H72 118.4 . . ?
C71 C72 H72 118.4 . . ?

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
C8 N1 C1 C2 -88.7(5) . . . . ?
C9 N1 C1 C2 150.3(5) . . . . ?
Co1 N1 C1 C2 27.8(5) . . . . ?
N1 C1 C2 N4 -53.2(6) . . . . ?
C3 N4 C2 C1 165.2(4) . . . . ?
C10 N4 C2 C1 -74.0(5) . . . . ?
Co1 N4 C2 C1 49.0(5) . . . . ?
C10 N4 C3 C4 159.1(5) . . . . ?
C2 N4 C3 C4 -80.5(6) . . . . ?
Co1 N4 C3 C4 32.7(6) . . . . ?
C11 N3 C4 C3 -75.7(6) . . . . ?
C5 N3 C4 C3 163.9(5) . . . . ?
Co1 N3 C4 C3 45.2(5) . . . . ?
N4 C3 C4 N3 -53.8(7) . . . . ?
C11 N3 C5 C6 149.5(5) . . . . ?
C4 N3 C5 C6 -89.5(6) . . . . ?
Co1 N3 C5 C6 26.5(6) . . . . ?
C7 N2 C6 C5 166.0(4) . . . . ?
C12 N2 C6 C5 -73.1(5) . . . . ?
Co1 N2 C6 C5 48.9(5) . . . . ?
N3 C5 C6 N2 -52.1(6) . . . . ?
C6 N2 C7 C8 -81.8(5) . . . . ?
C12 N2 C7 C8 156.7(5) . . . . ?
Co1 N2 C7 C8 32.8(5) . . . . ?
C9 N1 C8 C7 -75.7(5) . . . . ?
C1 N1 C8 C7 164.2(4) . . . . ?
Co1 N1 C8 C7 46.4(5) . . . . ?
N2 C7 C8 N1 -54.0(6) . . . . ?
C20 N5 C13 C14 -84.9(5) . . . . ?
C21 N5 C13 C14 153.7(4) . . . . ?
Co2 N5 C13 C14 31.0(4) . . . . ?
C15 N6 C14 C13 166.1(4) . . . . ?
C22 N6 C14 C13 -72.0(5) . . . . ?
Co2 N6 C14 C13 47.0(4) . . . . ?
N5 C13 C14 N6 -54.2(5) . . . . ?
C14 N6 C15 C16 -87.3(5) . . . . ?
C22 N6 C15 C16 150.7(4) . . . . ?
Co2 N6 C15 C16 27.9(4) . . . . ?
C17 N7 C16 C15 164.8(4) . . . . ?
C23 N7 C16 C15 -73.0(5) . . . . ?
Co2 N7 C16 C15 47.2(5) . . . . ?
N6 C15 C16 N7 -51.1(5) . . . . ?
C16 N7 C17 C18 -83.8(5) . . . . ?
C23 N7 C17 C18 153.4(4) . . . . ?
Co2 N7 C17 C18 32.4(5) . . . . ?
C19 N8 C18 C17 165.3(4) . . . . ?
C24 N8 C18 C17 -75.4(5) . . . . ?
Co2 N8 C18 C17 47.1(4) . . . . ?
N7 C17 C18 N8 -55.4(5) . . . . ?
C18 N8 C19 C20 -86.0(5) . . . . ?
C24 N8 C19 C20 153.3(4) . . . . ?
Co2 N8 C19 C20 29.4(5) . . . . ?
C13 N5 C20 C19 164.9(4) . . . . ?
C21 N5 C20 C19 -74.4(5) . . . . ?
Co2 N5 C20 C19 47.1(5) . . . . ?
N8 C19 C20 N5 -52.5(6) . . . . ?
C43 B1 C25 C30 -96.1(5) . . . . ?
C37 B1 C25 C30 142.7(5) . . . . ?
C31 B1 C25 C30 25.9(7) . . . . ?
C43 B1 C25 C26 74.9(6) . . . . ?
C37 B1 C25 C26 -46.2(6) . . . . ?
C31 B1 C25 C26 -163.0(5) . . . . ?
C30 C25 C26 C27 0.1(8) . . . . ?
B1 C25 C26 C27 -171.9(5) . . . . ?
C25 C26 C27 C28 -1.0(9) . . . . ?
C26 C27 C28 C29 0.8(8) . . . . ?
C27 C28 C29 C30 0.3(8) . . . . ?
C26 C25 C30 C29 1.0(7) . . . . ?
B1 C25 C30 C29 172.4(5) . . . . ?
C28 C29 C30 C25 -1.2(8) . . . . ?
C43 B1 C31 C36 148.6(5) . . . . ?
C37 B1 C31 C36 -90.7(5) . . . . ?
C25 B1 C31 C36 31.5(7) . . . . ?
C43 B1 C31 C32 -38.9(6) . . . . ?
C37 B1 C31 C32 81.7(5) . . . . ?
C25 B1 C31 C32 -156.0(5) . . . . ?
C36 C31 C32 C33 0.1(8) . . . . ?
B1 C31 C32 C33 -173.0(5) . . . . ?
C31 C32 C33 C34 -0.9(8) . . . . ?
C32 C33 C34 C35 1.3(8) . . . . ?
C33 C34 C35 C36 -0.8(8) . . . . ?
C32 C31 C36 C35 0.4(8) . . . . ?
B1 C31 C36 C35 173.1(5) . . . . ?
C34 C35 C36 C31 -0.1(8) . . . . ?
C43 B1 C37 C38 -150.3(4) . . . . ?
C31 B1 C37 C38 89.3(5) . . . . ?
C25 B1 C37 C38 -34.7(6) . . . . ?
C43 B1 C37 C42 37.2(6) . . . . ?
C31 B1 C37 C42 -83.2(5) . . . . ?
C25 B1 C37 C42 152.8(4) . . . . ?
C42 C37 C38 C39 0.5(6) . . . . ?
B1 C37 C38 C39 -172.6(4) . . . . ?
C37 C38 C39 C40 -0.8(7) . . . . ?
C38 C39 C40 C41 1.0(6) . . . . ?
C39 C40 C41 C42 -1.0(7) . . . . ?
C40 C41 C42 C37 0.8(7) . . . . ?
C38 C37 C42 C41 -0.5(6) . . . . ?
B1 C37 C42 C41 172.6(4) . . . . ?
C37 B1 C43 C44 -148.0(4) . . . . ?
C31 B1 C43 C44 -33.3(6) . . . . ?
C25 B1 C43 C44 90.8(5) . . . . ?
C37 B1 C43 C48 38.5(6) . . . . ?
C31 B1 C43 C48 153.3(4) . . . . ?
C25 B1 C43 C48 -82.6(5) . . . . ?
C48 C43 C44 C45 0.0(7) . . . . ?
B1 C43 C44 C45 -173.8(4) . . . . ?
C43 C44 C45 C46 0.4(7) . . . . ?
C44 C45 C46 C47 -0.5(7) . . . . ?
C45 C46 C47 C48 0.1(8) . . . . ?
C46 C47 C48 C43 0.4(8) . . . . ?
C44 C43 C48 C47 -0.4(7) . . . . ?
B1 C43 C48 C47 173.5(5) . . . . ?
C61 B2 C49 C50 -122.1(6) . . . . ?
C67 B2 C49 C50 -3.1(8) . . . . ?
C55 B2 C49 C50 118.3(5) . . . . ?
C61 B2 C49 C54 63.6(6) . . . . ?
C67 B2 C49 C54 -177.4(5) . . . . ?
C55 B2 C49 C54 -56.0(6) . . . . ?
C54 C49 C50 C51 0.8(8) . . . . ?
B2 C49 C50 C51 -173.7(5) . . . . ?
C49 C50 C51 C52 -1.2(9) . . . . ?
C50 C51 C52 C53 0.0(9) . . . . ?
C51 C52 C53 C54 1.5(9) . . . . ?
C52 C53 C54 C49 -2.0(9) . . . . ?
C50 C49 C54 C53 0.8(8) . . . . ?
B2 C49 C54 C53 175.8(5) . . . . ?
C61 B2 C55 C56 175.3(4) . . . . ?
C67 B2 C55 C56 55.1(6) . . . . ?
C49 B2 C55 C56 -65.2(5) . . . . ?
C61 B2 C55 C60 -13.7(6) . . . . ?
C67 B2 C55 C60 -133.9(4) . . . . ?
C49 B2 C55 C60 105.8(5) . . . . ?
C60 C55 C56 C57 1.1(7) . . . . ?
B2 C55 C56 C57 172.9(4) . . . . ?
C55 C56 C57 C58 -1.9(7) . . . . ?
C56 C57 C58 C59 1.2(7) . . . . ?
C57 C58 C59 C60 0.1(7) . . . . ?
C58 C59 C60 C55 -0.8(7) . . . . ?
C56 C55 C60 C59 0.2(6) . . . . ?
B2 C55 C60 C59 -171.2(4) . . . . ?
C67 B2 C61 C62 -112.1(5) . . . . ?
C55 B2 C61 C62 124.4(5) . . . . ?
C49 B2 C61 C62 9.5(6) . . . . ?
C67 B2 C61 C66 64.8(5) . . . . ?
C55 B2 C61 C66 -58.7(5) . . . . ?
C49 B2 C61 C66 -173.7(4) . . . . ?
C66 C61 C62 C63 -0.7(7) . . . . ?
B2 C61 C62 C63 176.3(4) . . . . ?
C61 C62 C63 C64 1.9(8) . . . . ?
C62 C63 C64 C65 -1.7(8) . . . . ?
C63 C64 C65 C66 0.3(8) . . . . ?
C64 C65 C66 C61 1.0(8) . . . . ?
C62 C61 C66 C65 -0.7(7) . . . . ?
B2 C61 C66 C65 -177.9(5) . . . . ?
C61 B2 C67 C72 -114.7(5) . . . . ?
C55 B2 C67 C72 7.9(7) . . . . ?
C49 B2 C67 C72 123.8(5) . . . . ?
C61 B2 C67 C68 65.0(5) . . . . ?
C55 B2 C67 C68 -172.4(4) . . . . ?
C49 B2 C67 C68 -56.5(6) . . . . ?
C72 C67 C68 C69 -3.3(8) . . . . ?
B2 C67 C68 C69 177.1(5) . . . . ?
C67 C68 C69 C70 2.3(9) . . . . ?
C68 C69 C70 C71 -0.2(8) . . . . ?
C69 C70 C71 C72 -0.7(8) . . . . ?
C68 C67 C72 C71 2.4(8) . . . . ?
B2 C67 C72 C71 -177.9(5) . . . . ?
C70 C71 C72 C67 -0.5(8) . . . . ?

_refine_diff_density_max         1.463
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.112

_shelxl_version_number           2014/6

