# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1829365'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2019-07-08 deposited with the CCDC.	2019-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C115 H117.50 Br6 Co3 N13.50 O4'
_chemical_formula_weight         2408.97

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   14.2178(5)
_cell_length_b                   15.0893(4)
_cell_length_c                   15.4758(4)
_cell_angle_alpha                101.542(2)
_cell_angle_beta                 113.361(3)
_cell_angle_gamma                106.394(3)
_cell_volume                     2734.40(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             1225
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.700
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46129
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.330
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.890
_reflns_number_total             21759
_reflns_number_gt                16667
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_max     0.735
_reflns_Friedel_fraction_full    0.781

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²+1.2675P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.382(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         21759
_refine_ls_number_parameters     1228
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.040
_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
N1 N 0.3716(6) 0.5655(5) 0.7336(5) 0.0211(15) Uani 1 1 d . . . . .
H1 H 0.332140 0.578374 0.681099 0.025 Uiso 1 1 calc R U . . .
N2 N 0.0743(6) 0.6174(5) 0.5738(5) 0.0217(15) Uani 1 1 d . . . . .
N3 N 0.0355(6) 0.7963(5) 0.2976(5) 0.0212(15) Uani 1 1 d . . . . .
H3 H 0.081098 0.782129 0.345339 0.025 Uiso 1 1 calc R U . . .
N4 N 0.2460(6) 0.8521(5) 0.6235(5) 0.0255(16) Uani 1 1 d . . . . .
C1 C 0.3908(7) 0.7662(6) 0.7510(6) 0.0240(18) Uani 1 1 d . . . . .
C2 C 0.4043(8) 0.8659(6) 0.7767(6) 0.0248(19) Uani 1 1 d . . . . .
C3 C 0.4885(8) 0.9352(6) 0.8708(6) 0.030(2) Uani 1 1 d . . . . .
H3 H 0.497240 1.002141 0.885134 0.036 Uiso 1 1 calc R U . . .
C4 C 0.5608(8) 0.9106(7) 0.9450(6) 0.0270(19) Uani 1 1 d . . . . .
C5 C 0.5449(8) 0.8136(6) 0.9209(6) 0.0273(19) Uani 1 1 d . . . . .
H5 H 0.592239 0.794783 0.970247 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4639(7) 0.7407(6) 0.8288(6) 0.0225(18) Uani 1 1 d . . . . .
C7 C 0.6467(8) 0.9905(6) 1.0482(6) 0.029(2) Uani 1 1 d . . . . .
C8 C 0.5857(9) 1.0256(7) 1.0982(8) 0.042(2) Uani 1 1 d . . . . .
H8A H 0.537555 0.969601 1.105043 0.064 Uiso 1 1 calc R U . . .
H8B H 0.640098 1.075577 1.165022 0.064 Uiso 1 1 calc R U . . .
H8C H 0.539830 1.054414 1.057226 0.064 Uiso 1 1 calc R U . . .
C9 C 0.7217(9) 1.0779(7) 1.0377(7) 0.039(2) Uani 1 1 d . . . . .
H9A H 0.761567 1.055185 1.005026 0.058 Uiso 1 1 calc R U . . .
H9B H 0.675749 1.106722 0.996690 0.058 Uiso 1 1 calc R U . . .
H9C H 0.776017 1.127884 1.104486 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7216(9) 0.9490(7) 1.1171(7) 0.043(3) Uani 1 1 d . . . . .
H10A H 0.762372 0.925553 1.086043 0.065 Uiso 1 1 calc R U . . .
H10B H 0.775135 1.001160 1.182810 0.065 Uiso 1 1 calc DR U . . .
H10C H 0.674673 0.893942 1.126071 0.065 Uiso 1 1 calc R U . . .
C11 C 0.4461(8) 0.6407(6) 0.8143(7) 0.0262(19) Uani 1 1 d . . . . .
H11 H 0.493419 0.627394 0.869051 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3472(7) 0.4651(6) 0.7213(6) 0.0215(18) Uani 1 1 d . . . . .
C13 C 0.4229(8) 0.4389(7) 0.7885(7) 0.030(2) Uani 1 1 d . . . . .
H13 H 0.493632 0.488121 0.839732 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3957(8) 0.3406(6) 0.7815(7) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.447026 0.322491 0.828095 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2916(8) 0.2689(6) 0.7047(7) 0.034(2) Uani 1 1 d . . . . .
H15 H 0.271553 0.201846 0.700189 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2182(8) 0.2946(6) 0.6357(7) 0.029(2) Uani 1 1 d . . . . .
H16 H 0.148643 0.244558 0.583387 0.035 Uiso 1 1 calc R U . . .
C17 C 0.2432(7) 0.3923(6) 0.6404(6) 0.0244(18) Uani 1 1 d . . . . .
C18 C 0.1583(8) 0.4157(6) 0.5622(6) 0.028(2) Uani 1 1 d . . . . .
H18A H 0.126134 0.364966 0.495154 0.033 Uiso 1 1 calc R U . . .
H18B H 0.196450 0.480441 0.559901 0.033 Uiso 1 1 calc R U . . .
C19 C 0.0620(7) 0.4187(6) 0.5857(6) 0.0249(18) Uani 1 1 d . . . . .
H19A H 0.000631 0.419634 0.526406 0.030 Uiso 1 1 calc R U . . .
H19B H 0.031808 0.358398 0.599038 0.030 Uiso 1 1 calc R U . . .
C20 C 0.1021(7) 0.5077(6) 0.6749(6) 0.0226(18) Uani 1 1 d . . . . .
C21 C 0.1419(8) 0.5009(7) 0.7703(7) 0.029(2) Uani 1 1 d . . . . .
H21 H 0.135895 0.438426 0.776676 0.035 Uiso 1 1 calc R U . . .
C22 C 0.1903(7) 0.5838(7) 0.8564(6) 0.029(2) Uani 1 1 d . . . . .
H22 H 0.217255 0.577835 0.920886 0.035 Uiso 1 1 calc R U . . .
C23 C 0.1993(8) 0.6760(6) 0.8481(6) 0.029(2) Uani 1 1 d . . . . .
H23 H 0.233684 0.732910 0.906908 0.035 Uiso 1 1 calc R U . . .
C24 C 0.1583(7) 0.6841(6) 0.7546(6) 0.0259(19) Uani 1 1 d . . . . .
H24 H 0.162074 0.746364 0.748800 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1113(7) 0.6016(6) 0.6687(6) 0.0215(17) Uani 1 1 d . . . . .
C26 C -0.0326(7) 0.5765(6) 0.5138(6) 0.0224(18) Uani 1 1 d . . . . .
H26 H -0.076279 0.531203 0.531803 0.027 Uiso 1 1 calc R U . . .
C27 C -0.0404(7) 0.6587(6) 0.3850(6) 0.0200(17) Uani 1 1 d . . . . .
C28 C -0.0924(7) 0.5927(6) 0.4221(6) 0.0224(18) Uani 1 1 d . . . . .
C29 C -0.2103(7) 0.5464(6) 0.3745(6) 0.0224(18) Uani 1 1 d . . . . .
H29 H -0.243379 0.500696 0.398962 0.027 Uiso 1 1 calc R U . . .
C30 C -0.2810(7) 0.5644(6) 0.2928(6) 0.0227(18) Uani 1 1 d . . . . .
C31 C -0.2310(8) 0.6282(6) 0.2586(7) 0.0271(19) Uani 1 1 d . . . . .
H31 H -0.276968 0.641203 0.202900 0.033 Uiso 1 1 calc R U . . .
C32 C -0.1149(7) 0.6759(6) 0.3013(6) 0.0230(18) Uani 1 1 d . . . . .
C33 C -0.4092(7) 0.5163(6) 0.2517(6) 0.0246(18) Uani 1 1 d . . . . .
C34 C -0.4361(8) 0.5494(7) 0.3351(8) 0.036(2) Uani 1 1 d . . . . .
H34A H -0.396806 0.530473 0.391546 0.054 Uiso 1 1 calc R U . . .
H34B H -0.411842 0.621340 0.357837 0.054 Uiso 1 1 calc R U . . .
H34C H -0.516907 0.517813 0.309663 0.054 Uiso 1 1 calc R U . . .
C35 C -0.4707(8) 0.5463(7) 0.1650(8) 0.039(2) Uani 1 1 d . . . . .
H35A H -0.453937 0.525277 0.110624 0.058 Uiso 1 1 calc R U . . .
H35B H -0.551399 0.514692 0.140157 0.058 Uiso 1 1 calc R U . . .
H35C H -0.446333 0.618219 0.188331 0.058 Uiso 1 1 calc R U . . .
C36 C -0.4515(8) 0.4021(6) 0.2124(7) 0.031(2) Uani 1 1 d . . . . .
H36A H -0.433960 0.381057 0.158590 0.047 Uiso 1 1 calc R U . . .
H36B H -0.414634 0.380705 0.267655 0.047 Uiso 1 1 calc R U . . .
H36C H -0.532645 0.372375 0.186155 0.047 Uiso 1 1 calc R U . . .
C37 C -0.0714(7) 0.7472(6) 0.2624(6) 0.0248(19) Uani 1 1 d . . . . .
H37 H -0.122779 0.758888 0.208904 0.030 Uiso 1 1 calc R U . . .
C38 C 0.0861(7) 0.8706(6) 0.2667(6) 0.0212(18) Uani 1 1 d . . . . .
C39 C 0.0206(7) 0.8918(6) 0.1866(6) 0.0238(18) Uani 1 1 d . . . . .
H39 H -0.058223 0.855479 0.150834 0.029 Uiso 1 1 calc R U . . .
C40 C 0.0693(8) 0.9651(6) 0.1588(6) 0.029(2) Uani 1 1 d . . . . .
H40 H 0.024254 0.979906 0.104126 0.035 Uiso 1 1 calc R U . . .
C41 C 0.1840(8) 1.0172(6) 0.2105(6) 0.0265(19) Uani 1 1 d . . . . .
H41 H 0.218007 1.068716 0.192197 0.032 Uiso 1 1 calc R U . . .
C42 C 0.2480(8) 0.9947(6) 0.2874(7) 0.0274(19) Uani 1 1 d . . . . .
H42 H 0.327049 1.029298 0.320359 0.033 Uiso 1 1 calc R U . . .
C43 C 0.2015(8) 0.9217(6) 0.3202(6) 0.0246(19) Uani 1 1 d . . . . .
C44 C 0.2781(8) 0.9051(6) 0.4106(7) 0.0270(19) Uani 1 1 d . . . . .
H44A H 0.348480 0.912101 0.408631 0.032 Uiso 1 1 calc R U . . .
H44B H 0.241944 0.836641 0.406254 0.032 Uiso 1 1 calc R U . . .
C45 C 0.3061(7) 0.9772(6) 0.5115(6) 0.0273(19) Uani 1 1 d . . . . .
H45A H 0.364234 0.968439 0.566936 0.033 Uiso 1 1 calc R U . . .
H45B H 0.337655 1.045686 0.513980 0.033 Uiso 1 1 calc R U . . .
C46 C 0.2057(8) 0.9627(6) 0.5281(6) 0.0262(19) Uani 1 1 d . . . . .
C47 C 0.1349(7) 1.0111(6) 0.4898(6) 0.0239(18) Uani 1 1 d . . . . .
H47 H 0.153880 1.055015 0.457371 0.029 Uiso 1 1 calc R U . . .
C48 C 0.0414(8) 0.9961(7) 0.4983(7) 0.034(2) Uani 1 1 d . . . . .
H48 H -0.004630 1.029081 0.471042 0.041 Uiso 1 1 calc R U . . .
C49 C 0.0108(9) 0.9330(8) 0.5465(8) 0.040(2) Uani 1 1 d . . . . .
H49 H -0.055958 0.921880 0.551170 0.048 Uiso 1 1 calc R U . . .
C50 C 0.0810(9) 0.8867(8) 0.5876(8) 0.041(3) Uani 1 1 d . . . . .
H50 H 0.062626 0.843592 0.620932 0.049 Uiso 1 1 calc R U . . .
C51 C 0.1776(8) 0.9042(6) 0.5793(6) 0.0265(19) Uani 1 1 d . . . . .
C52 C 0.3309(7) 0.9028(6) 0.7124(7) 0.0260(18) Uani 1 1 d . . . . .
H52 H 0.346900 0.971039 0.738230 0.031 Uiso 1 1 calc R U . . .
N5 N 0.9531(6) 0.5287(5) 1.1576(5) 0.0232(15) Uani 1 1 d . . . . .
H5A H 0.908599 0.545130 1.111367 0.028 Uiso 1 1 calc R U . . .
N6 N 0.7691(6) 0.4772(5) 0.8346(5) 0.0248(15) Uani 1 1 d . . . . .
N7 N 0.6251(6) 0.7518(5) 0.7182(5) 0.0222(15) Uani 1 1 d . . . . .
H7 H 0.668582 0.740012 0.769506 0.027 Uiso 1 1 calc R U . . .
N8 N 0.9309(6) 0.7143(5) 0.8895(5) 0.0249(15) Uani 1 1 d . . . . .
C61 C 1.0406(7) 0.6711(6) 1.0785(6) 0.0233(18) Uani 1 1 d . . . . .
C62 C 1.0951(7) 0.7344(6) 1.0406(6) 0.0213(17) Uani 1 1 d . . . . .
C63 C 1.2116(7) 0.7759(6) 1.0887(6) 0.0243(18) Uani 1 1 d . . . . .
H63 H 1.246582 0.820786 1.064648 0.029 Uiso 1 1 calc R U . . .
C64 C 1.2814(8) 0.7564(6) 1.1700(6) 0.027(2) Uani 1 1 d . . . . .
C65 C 1.2259(8) 0.6907(6) 1.2015(6) 0.027(2) Uani 1 1 d . . . . .
H65 H 1.268931 0.673039 1.254644 0.032 Uiso 1 1 calc R U . . .
C66 C 1.1081(7) 0.6482(6) 1.1588(6) 0.0227(18) Uani 1 1 d . . . . .
C67 C 1.4092(8) 0.7990(7) 1.2135(7) 0.030(2) Uani 1 1 d . . . . .
C68 C 1.4563(8) 0.9131(7) 1.2503(7) 0.036(2) Uani 1 1 d . . . . .
H68A H 1.419802 0.934042 1.194484 0.055 Uiso 1 1 calc R U . . .
H68B H 1.441773 0.937960 1.305193 0.055 Uiso 1 1 calc R U . . .
H68C H 1.537129 0.939735 1.274456 0.055 Uiso 1 1 calc R U . . .
C69 C 1.4368(10) 0.7625(8) 1.1297(8) 0.045(3) Uani 1 1 d . . . . .
H69A H 1.400429 0.782604 1.073167 0.067 Uiso 1 1 calc R U . . .
H69B H 1.517970 0.791405 1.155981 0.067 Uiso 1 1 calc R U . . .
H69C H 1.409463 0.690322 1.106656 0.067 Uiso 1 1 calc R U . . .
C70 C 1.4661(9) 0.7673(9) 1.3002(8) 0.046(3) Uani 1 1 d . . . . .
H70A H 1.547130 0.795904 1.325758 0.069 Uiso 1 1 calc R U . . .
H70B H 1.449498 0.790487 1.354165 0.069 Uiso 1 1 calc R U . . .
H70C H 1.438336 0.695115 1.276780 0.069 Uiso 1 1 calc R U . . .
C71 C 1.0612(8) 0.5767(6) 1.1934(6) 0.0266(19) Uani 1 1 d . . . . .
H71 H 1.110866 0.562436 1.245661 0.032 Uiso 1 1 calc R U . . .
C72 C 0.9002(7) 0.4527(6) 1.1859(6) 0.0237(18) Uani 1 1 d . . . . .
C73 C 0.9634(8) 0.4366(6) 1.2726(6) 0.029(2) Uani 1 1 d . . . . .
H73 H 1.040910 0.477214 1.314141 0.035 Uiso 1 1 calc R U . . .
C74 C 0.9115(8) 0.3607(6) 1.2968(6) 0.029(2) Uani 1 1 d . . . . .
H74 H 0.954120 0.347613 1.354020 0.035 Uiso 1 1 calc R U . . .
C75 C 0.7978(8) 0.3038(6) 1.2384(6) 0.030(2) Uani 1 1 d . . . . .
H75 H 0.761924 0.253540 1.256950 0.036 Uiso 1 1 calc R U . . .
C76 C 0.7361(8) 0.3204(6) 1.1522(6) 0.0249(18) Uani 1 1 d . . . . .
H76 H 0.658511 0.279660 1.111336 0.030 Uiso 1 1 calc R U . . .
C77 C 0.7856(7) 0.3954(6) 1.1248(6) 0.0244(18) Uani 1 1 d . . . . .
C78 C 0.7125(8) 0.4096(6) 1.0294(6) 0.0263(19) Uani 1 1 d . . . . .
H78A H 0.746430 0.478958 1.035046 0.032 Uiso 1 1 calc R U . . .
H78B H 0.637778 0.397440 1.023861 0.032 Uiso 1 1 calc R U . . .
C79 C 0.6982(7) 0.3400(6) 0.9327(6) 0.0251(18) Uani 1 1 d . . . . .
H79A H 0.669957 0.271021 0.929915 0.030 Uiso 1 1 calc R U . . .
H79B H 0.641437 0.345358 0.873314 0.030 Uiso 1 1 calc R U . . .
C80 C 0.8040(7) 0.3626(6) 0.9270(6) 0.0230(18) Uani 1 1 d . . . . .
C81 C 0.8792(8) 0.3204(6) 0.9722(7) 0.031(2) Uani 1 1 d . . . . .
H81 H 0.857213 0.272230 0.999430 0.037 Uiso 1 1 calc R U . . .
C82 C 0.9843(8) 0.3471(7) 0.9780(7) 0.038(2) Uani 1 1 d . . . . .
H82 H 1.033045 0.317844 1.009270 0.046 Uiso 1 1 calc R U . . .
C83 C 1.0173(8) 0.4170(7) 0.9378(8) 0.038(2) Uani 1 1 d . . . . .
H83 H 1.089667 0.437312 0.943321 0.046 Uiso 1 1 calc R U . . .
C84 C 0.9434(8) 0.4570(7) 0.8894(7) 0.036(2) Uani 1 1 d . . . . .
H84 H 0.964857 0.503024 0.859846 0.043 Uiso 1 1 calc R U . . .
C85 C 0.8399(8) 0.4308(6) 0.8839(6) 0.0235(18) Uani 1 1 d . . . . .
C86 C 0.6876(7) 0.4254(6) 0.7487(6) 0.0234(18) Uani 1 1 d . . . . .
H86 H 0.677214 0.358537 0.723950 0.028 Uiso 1 1 calc R U . . .
C87 C 0.6140(7) 0.5546(6) 0.7060(6) 0.0220(17) Uani 1 1 d . . . . .
C88 C 0.6060(7) 0.4560(6) 0.6813(6) 0.0242(18) Uani 1 1 d . . . . .
C89 C 0.5205(8) 0.3852(6) 0.5885(6) 0.0265(19) Uani 1 1 d . . . . .
H89 H 0.517232 0.319806 0.573806 0.032 Uiso 1 1 calc R U . . .
C90 C 0.4397(8) 0.4035(6) 0.5161(6) 0.0267(19) Uani 1 1 d . . . . .
C91 C 0.4494(7) 0.5017(6) 0.5371(6) 0.0244(18) Uani 1 1 d . . . . .
H91 H 0.396308 0.517727 0.489634 0.029 Uiso 1 1 calc R U . . .
C92 C 0.5377(7) 0.5770(6) 0.6286(6) 0.0244(18) Uani 1 1 d . . . . .
C93 C 0.3479(8) 0.3210(6) 0.4144(7) 0.030(2) Uani 1 1 d . . . . .
C94 C 0.2824(8) 0.2359(6) 0.4363(7) 0.034(2) Uani 1 1 d . . . . .
H94A H 0.334267 0.212524 0.479133 0.051 Uiso 1 1 calc R U . . .
H94B H 0.244673 0.259582 0.470889 0.051 Uiso 1 1 calc R U . . .
H94C H 0.226532 0.181495 0.372809 0.051 Uiso 1 1 calc R U . . .
C95 C 0.4070(8) 0.2843(6) 0.3589(7) 0.033(2) Uani 1 1 d . . . . .
H95A H 0.458541 0.260053 0.400746 0.050 Uiso 1 1 calc R U . . .
H95B H 0.350915 0.230742 0.294884 0.050 Uiso 1 1 calc R U . . .
H95C H 0.449013 0.338986 0.345923 0.050 Uiso 1 1 calc R U . . .
C96 C 0.2691(8) 0.3580(7) 0.3484(7) 0.038(2) Uani 1 1 d . . . . .
H96A H 0.311577 0.411991 0.335016 0.057 Uiso 1 1 calc R U . . .
H96B H 0.213194 0.303962 0.284637 0.057 Uiso 1 1 calc R U . . .
H96C H 0.231335 0.382049 0.382718 0.057 Uiso 1 1 calc R U . . .
C97 C 0.5469(7) 0.6740(6) 0.6382(6) 0.0219(17) Uani 1 1 d . . . . .
H97 H 0.493959 0.684048 0.584320 0.026 Uiso 1 1 calc R U . . .
C98 C 0.6471(7) 0.8532(6) 0.7306(7) 0.0259(19) Uani 1 1 d . . . . .
C99 C 0.5728(8) 0.8789(7) 0.6586(7) 0.032(2) Uani 1 1 d . . . . .
H99 H 0.505852 0.829243 0.602562 0.038 Uiso 1 1 calc R U . . .
C100 C 0.5986(8) 0.9777(7) 0.6706(8) 0.036(2) Uani 1 1 d . . . . .
H100 H 0.549314 0.995386 0.621616 0.043 Uiso 1 1 calc R U . . .
C101 C 0.6928(8) 1.0497(7) 0.7507(8) 0.038(2) Uani 1 1 d . . . . .
H101 H 0.709622 1.117052 0.757516 0.046 Uiso 1 1 calc R U . . .
C102 C 0.7648(8) 1.0239(6) 0.8233(7) 0.034(2) Uani 1 1 d . . . . .
H102 H 0.830770 1.074465 0.879605 0.040 Uiso 1 1 calc R U . . .
C103 C 0.7419(7) 0.9256(6) 0.8145(6) 0.0248(18) Uani 1 1 d . . . . .
C104 C 0.8294(8) 0.9061(6) 0.8964(6) 0.029(2) Uani 1 1 d . . . . .
H10D H 0.856680 0.956356 0.962511 0.035 Uiso 1 1 calc R U . . .
H10E H 0.793333 0.840583 0.898383 0.035 Uiso 1 1 calc R U . . .
C105 C 0.9286(7) 0.9087(6) 0.8804(6) 0.0254(18) Uani 1 1 d . . . . .
H10F H 0.960217 0.971744 0.871857 0.031 Uiso 1 1 calc R U . . .
H10G H 0.987158 0.907087 0.941297 0.031 Uiso 1 1 calc R U . . .
C106 C 0.8994(7) 0.8248(6) 0.7909(6) 0.0218(17) Uani 1 1 d . . . . .
C107 C 0.8616(7) 0.8325(6) 0.6952(6) 0.0265(19) Uani 1 1 d . . . . .
H107 H 0.864073 0.894627 0.689862 0.032 Uiso 1 1 calc R U . . .
C108 C 0.8216(8) 0.7547(6) 0.6096(7) 0.029(2) Uani 1 1 d . . . . .
H108 H 0.797048 0.762960 0.546184 0.034 Uiso 1 1 calc R U . . .
C109 C 0.8174(8) 0.6652(7) 0.6162(6) 0.0280(19) Uani 1 1 d . . . . .
H109 H 0.786890 0.610100 0.556626 0.034 Uiso 1 1 calc R U . . .
C110 C 0.8572(8) 0.6536(6) 0.7094(6) 0.028(2) Uani 1 1 d . . . . .
H110 H 0.857161 0.591751 0.713880 0.033 Uiso 1 1 calc R U . . .
C111 C 0.8967(7) 0.7329(6) 0.7949(6) 0.0221(17) Uani 1 1 d . . . . .
C112 C 1.0385(8) 0.7512(6) 0.9485(6) 0.0279(19) Uani 1 1 d . . . . .
H112 H 1.084033 0.793132 0.929349 0.034 Uiso 1 1 calc R U . . .
N9 N 0.5687(7) 0.1854(5) 0.3022(7) 0.0346(18) Uani 1 1 d . . . . .
C121 C 0.4953(9) 0.1645(7) 0.2256(8) 0.0307(18) Uani 1 1 d . . . . .
C122 C 0.4029(8) 0.1373(7) 0.1273(7) 0.036(2) Uani 1 1 d . . . . .
H12A H 0.431518 0.154349 0.082044 0.053 Uiso 1 1 calc R U . . .
H12B H 0.356277 0.173078 0.132001 0.053 Uiso 1 1 calc R U . . .
H12C H 0.358042 0.066072 0.100848 0.053 Uiso 1 1 calc R U . . .
N10 N 0.9957(17) 0.1240(15) 0.7581(15) 0.157(7) Uiso 1 1 d D . . . .
N11 N 0.754(2) -0.1395(19) 0.3374(18) 0.201(10) Uiso 1 1 d D . . . .
N12 N 0.992(3) 1.164(2) 1.111(2) 0.112(9) Uiso 0.5 1 d D . P . .
N13 N 0.2431(8) -0.0828(7) -0.0763(7) 0.050(2) Uiso 1 1 d D . . . .
C123 C 0.9485(16) 0.1740(14) 0.7278(15) 0.113(6) Uiso 1 1 d D . . . .
C124 C 0.8799(11) 0.2249(10) 0.6950(10) 0.073(4) Uiso 1 1 d D . . . .
H12D H 0.809020 0.179023 0.635281 0.110 Uiso 1 1 calc R U . . .
H12E H 0.917902 0.278369 0.678191 0.110 Uiso 1 1 calc R U . . .
H12F H 0.865058 0.252647 0.748706 0.110 Uiso 1 1 calc R U . . .
C125 C 0.743(3) -0.098(2) 0.405(2) 0.191(12) Uiso 1 1 d D . . . .
C126 C 0.7357(17) -0.0491(15) 0.4960(15) 0.124(7) Uiso 1 1 d D . . . .
H12G H 0.710304 -0.098926 0.523004 0.186 Uiso 1 1 calc R U . . .
H12H H 0.682316 -0.018171 0.476404 0.186 Uiso 1 1 calc R U . . .
H12I H 0.809504 0.001326 0.547658 0.186 Uiso 1 1 calc R U . . .
C127 C 0.991(3) 1.163(3) 1.186(2) 0.093(10) Uiso 0.5 1 d D . P . .
C128 C 0.979(2) 1.148(3) 1.273(2) 0.162(19) Uiso 0.5 1 d D . P . .
H12J H 1.046394 1.194460 1.335828 0.243 Uiso 0.5 1 calc DR U P . .
H12K H 0.968613 1.080099 1.270469 0.243 Uiso 0.5 1 calc DR U P . .
H12L H 0.913782 1.159204 1.271791 0.243 Uiso 0.5 1 calc DR U P . .
C129 C 0.2023(8) -0.0484(7) -0.1148(7) 0.038(2) Uiso 1 1 d D . . . .
C130 C 0.1693(13) 0.0368(10) -0.1476(12) 0.095(5) Uiso 1 1 d D . . . .
H13A H 0.227385 0.101384 -0.098632 0.142 Uiso 1 1 calc R U . . .
H13B H 0.097643 0.030475 -0.150213 0.142 Uiso 1 1 calc R U . . .
H13C H 0.162599 0.030842 -0.214270 0.142 Uiso 1 1 calc R U . . .
N14A N 0.1770(14) 0.1814(12) 0.0349(13) 0.073(3) Uiso 0.659(13) 1 d D U P A 1
C131 C 0.2185(18) 0.2507(16) 0.0112(17) 0.073(3) Uiso 0.659(13) 1 d D U P A 1
C132 C 0.2694(18) 0.2950(15) -0.0462(17) 0.073(3) Uiso 0.659(13) 1 d D U P A 1
N14B N 0.229(3) 0.288(3) 0.070(2) 0.073(3) Uiso 0.341(13) 1 d D U P A 2
C133 C 0.253(3) 0.317(3) 0.012(3) 0.073(3) Uiso 0.341(13) 1 d D U P A 2
C134 C 0.273(4) 0.328(3) -0.072(3) 0.073(3) Uiso 0.341(13) 1 d D U P A 2
O1 O 0.3183(5) 0.6978(4) 0.6637(4) 0.0247(13) Uani 1 1 d . . . . .
O2 O 0.0660(5) 0.7000(4) 0.4213(4) 0.0244(12) Uani 1 1 d . . . . .
O3 O 0.9326(5) 0.6312(4) 1.0411(4) 0.0282(13) Uani 1 1 d . . . . .
O4 O 0.6874(5) 0.6254(4) 0.7901(4) 0.0251(13) Uani 1 1 d . . . . .
Co1 Co 0.19167(9) 0.70276(8) 0.54401(8) 0.0228(2) Uani 1 1 d . . . . .
Co2 Co 0.81008(9) 0.62379(8) 0.91297(8) 0.0247(3) Uani 1 1 d . . . . .
Co3 Co 0.68509(10) 0.21394(8) 0.44478(9) 0.0305(3) Uani 1 1 d . . . . .
Br1 Br 0.27689(7) 0.64530(6) 0.44349(6) 0.0292(2) Uani 1 1 d . . . . .
Br2 Br 0.71331(7) 0.66608(6) 1.00837(6) 0.0285(2) Uani 1 1 d . . . . .
Br3 Br 0.76148(8) 0.38551(6) 0.54098(7) 0.0364(2) Uani 1 1 d . . . . .
Br4 Br 0.57526(8) 0.12985(7) 0.51096(7) 0.0379(2) Uani 1 1 d . . . . .
Br5 Br 0.81870(9) 0.15723(7) 0.42421(7) 0.0421(2) Uani 1 1 d . . . . .
Br6 Br 0.44138(9) 0.16834(7) -0.08689(7) 0.0406(2) 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
N1 C11 1.295(11) . ?
N1 C12 1.411(10) . ?
N1 H1 0.8800 . ?
N2 C26 1.294(11) . ?
N2 C25 1.445(10) . ?
N2 Co1 2.071(7) . ?
N3 C37 1.304(11) . ?
N3 C38 1.426(10) . ?
N3 H3 0.8800 . ?
N4 C52 1.295(11) . ?
N4 C51 1.466(10) . ?
N4 Co1 2.084(7) . ?
C1 O1 1.301(10) . ?
C1 C2 1.412(11) . ?
C1 C6 1.447(11) . ?
C2 C3 1.395(12) . ?
C2 C52 1.455(12) . ?
C3 C4 1.401(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(12) . ?
C4 C7 1.533(12) . ?
C5 C6 1.387(12) . ?
C5 H5 0.9500 . ?
C6 C11 1.412(11) . ?
C7 C8 1.503(13) . ?
C7 C9 1.528(13) . ?
C7 C10 1.552(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C12 C13 1.383(11) . ?
C12 C17 1.423(12) . ?
C13 C14 1.392(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.517(12) . ?
C18 C19 1.561(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.494(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.395(12) . ?
C20 C25 1.412(11) . ?
C21 C22 1.392(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(11) . ?
C24 H24 0.9500 . ?
C26 C28 1.448(11) . ?
C26 H26 0.9500 . ?
C27 O2 1.283(10) . ?
C27 C28 1.420(11) . ?
C27 C32 1.438(11) . ?
C28 C29 1.413(12) . ?
C29 C30 1.401(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.353(12) . ?
C30 C33 1.550(12) . ?
C31 C32 1.397(12) . ?
C31 H31 0.9500 . ?
C32 C37 1.443(11) . ?
C33 C34 1.516(13) . ?
C33 C35 1.518(12) . ?
C33 C36 1.552(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C38 C39 1.384(11) . ?
C38 C43 1.388(12) . ?
C39 C40 1.372(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.356(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.410(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.514(12) . ?
C44 C45 1.537(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.514(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C51 1.377(12) . ?
C46 C47 1.418(11) . ?
C47 C48 1.348(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.401(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.399(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(13) . ?
C50 H50 0.9500 . ?
C52 H52 0.9500 . ?
N5 C71 1.314(12) . ?
N5 C72 1.431(10) . ?
N5 H5A 0.8800 . ?
N6 C86 1.254(11) . ?
N6 C85 1.446(10) . ?
N6 Co2 2.084(7) . ?
N7 C97 1.318(10) . ?
N7 C98 1.429(10) . ?
N7 H7 0.8800 . ?
N8 C112 1.300(11) . ?
N8 C111 1.462(10) . ?
N8 Co2 2.077(7) . ?
C61 O3 1.299(10) . ?
C61 C66 1.413(11) . ?
C61 C62 1.423(11) . ?
C62 C63 1.392(12) . ?
C62 C112 1.447(11) . ?
C63 C64 1.407(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.379(12) . ?
C64 C67 1.538(13) . ?
C65 C66 1.413(12) . ?
C65 H65 0.9500 . ?
C66 C71 1.416(12) . ?
C67 C70 1.515(12) . ?
C67 C69 1.543(12) . ?
C67 C68 1.547(13) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 0.9500 . ?
C72 C77 1.397(12) . ?
C72 C73 1.402(12) . ?
C73 C74 1.382(12) . ?
C73 H73 0.9500 . ?
C74 C75 1.384(13) . ?
C74 H74 0.9500 . ?
C75 C76 1.393(12) . ?
C75 H75 0.9500 . ?
C76 C77 1.393(11) . ?
C76 H76 0.9500 . ?
C77 C78 1.530(12) . ?
C78 C79 1.547(12) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.487(12) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.417(11) . ?
C80 C85 1.418(11) . ?
C81 C82 1.393(13) . ?
C81 H81 0.9500 . ?
C82 C83 1.390(13) . ?
C82 H82 0.9500 . ?
C83 C84 1.395(12) . ?
C83 H83 0.9500 . ?
C84 C85 1.373(13) . ?
C84 H84 0.9500 . ?
C86 C88 1.477(11) . ?
C86 H86 0.9500 . ?
C87 O4 1.289(10) . ?
C87 C88 1.420(11) . ?
C87 C92 1.437(11) . ?
C88 C89 1.397(12) . ?
C89 C90 1.391(12) . ?
C89 H89 0.9500 . ?
C90 C91 1.406(11) . ?
C90 C93 1.549(12) . ?
C91 C92 1.419(12) . ?
C91 H91 0.9500 . ?
C92 C97 1.404(11) . ?
C93 C96 1.512(13) . ?
C93 C94 1.543(12) . ?
C93 C95 1.548(13) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97 0.9500 . ?
C98 C103 1.382(12) . ?
C98 C99 1.407(12) . ?
C99 C100 1.385(12) . ?
C99 H99 0.9500 . ?
C100 C101 1.353(14) . ?
C100 H100 0.9500 . ?
C101 C102 1.395(12) . ?
C101 H101 0.9500 . ?
C102 C103 1.393(12) . ?
C102 H102 0.9500 . ?
C103 C104 1.531(11) . ?
C104 C105 1.517(12) . ?
C104 H10D 0.9900 . ?
C104 H10E 0.9900 . ?
C105 C106 1.496(11) . ?
C105 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C106 C111 1.390(11) . ?
C106 C107 1.403(11) . ?
C107 C108 1.363(12) . ?
C107 H107 0.9500 . ?
C108 C109 1.361(12) . ?
C108 H108 0.9500 . ?
C109 C110 1.393(11) . ?
C109 H109 0.9500 . ?
C110 C111 1.377(12) . ?
C110 H110 0.9500 . ?
C112 H112 0.9500 . ?
N9 C121 1.131(12) . ?
N9 Co3 2.028(9) . ?
C121 C122 1.439(15) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
N10 C123 1.190(16) . ?
N11 C125 1.191(19) . ?
N12 C127 1.17(2) . ?
N13 C129 0.990(9) . ?
C123 C124 1.409(16) . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 C126 1.520(19) . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C127 C128 1.48(2) . ?
C128 H12J 0.9800 . ?
C128 H12K 0.9800 . ?
C128 H12L 0.9800 . ?
C129 C130 1.594(11) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
N14A C131 1.246(15) . ?
C131 C132 1.496(16) . ?
N14B C133 1.202(17) . ?
C133 C134 1.472(18) . ?
O1 Co1 2.041(5) . ?
O2 Co1 2.009(6) . ?
O3 Co2 2.011(6) . ?
O4 Co2 2.018(6) . ?
Co1 Br1 2.4875(13) . ?
Co2 Br2 2.4917(14) . ?
Co3 Br3 2.3846(14) . ?
Co3 Br5 2.3938(15) . ?
Co3 Br4 2.4015(14) . ?

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
C11 N1 C12 126.5(7) . . ?
C11 N1 H1 116.8 . . ?
C12 N1 H1 116.8 . . ?
C26 N2 C25 115.6(7) . . ?
C26 N2 Co1 125.1(5) . . ?
C25 N2 Co1 119.2(5) . . ?
C37 N3 C38 126.8(7) . . ?
C37 N3 H3 116.6 . . ?
C38 N3 H3 116.6 . . ?
C52 N4 C51 115.8(7) . . ?
C52 N4 Co1 126.3(5) . . ?
C51 N4 Co1 117.8(5) . . ?
O1 C1 C2 124.5(8) . . ?
O1 C1 C6 119.1(7) . . ?
C2 C1 C6 116.4(8) . . ?
C3 C2 C1 120.4(8) . . ?
C3 C2 C52 115.5(7) . . ?
C1 C2 C52 124.0(8) . . ?
C2 C3 C4 123.0(8) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 116.4(8) . . ?
C5 C4 C7 124.1(8) . . ?
C3 C4 C7 119.4(8) . . ?
C4 C5 C6 123.9(8) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
C5 C6 C11 119.8(7) . . ?
C5 C6 C1 119.9(7) . . ?
C11 C6 C1 120.0(8) . . ?
C8 C7 C9 109.3(7) . . ?
C8 C7 C4 108.9(8) . . ?
C9 C7 C4 111.0(8) . . ?
C8 C7 C10 107.9(8) . . ?
C9 C7 C10 108.6(8) . . ?
C4 C7 C10 111.0(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C6 126.2(8) . . ?
N1 C11 H11 116.9 . . ?
C6 C11 H11 116.9 . . ?
C13 C12 N1 120.0(8) . . ?
C13 C12 C17 121.1(7) . . ?
N1 C12 C17 118.9(7) . . ?
C12 C13 C14 120.2(8) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 119.1(8) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 120.6(8) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.7(9) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C12 117.2(8) . . ?
C16 C17 C18 119.0(8) . . ?
C12 C17 C18 123.8(7) . . ?
C17 C18 C19 111.9(7) . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 111.4(7) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C25 117.6(7) . . ?
C21 C20 C19 119.0(7) . . ?
C25 C20 C19 123.1(7) . . ?
C22 C21 C20 121.2(8) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 120.0(8) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.9(8) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.2(8) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 121.1(7) . . ?
C24 C25 N2 116.6(7) . . ?
C20 C25 N2 122.2(7) . . ?
N2 C26 C28 126.5(8) . . ?
N2 C26 H26 116.7 . . ?
C28 C26 H26 116.7 . . ?
O2 C27 C28 123.3(7) . . ?
O2 C27 C32 120.9(7) . . ?
C28 C27 C32 115.8(7) . . ?
C29 C28 C27 119.7(7) . . ?
C29 C28 C26 115.9(7) . . ?
C27 C28 C26 124.1(8) . . ?
C30 C29 C28 123.3(7) . . ?
C30 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
C31 C30 C29 116.7(8) . . ?
C31 C30 C33 124.0(8) . . ?
C29 C30 C33 119.1(7) . . ?
C30 C31 C32 123.1(8) . . ?
C30 C31 H31 118.4 . . ?
C32 C31 H31 118.4 . . ?
C31 C32 C27 121.4(8) . . ?
C31 C32 C37 118.0(8) . . ?
C27 C32 C37 120.5(8) . . ?
C34 C33 C35 108.7(7) . . ?
C34 C33 C30 109.4(7) . . ?
C35 C33 C30 111.1(7) . . ?
C34 C33 C36 109.8(7) . . ?
C35 C33 C36 107.9(7) . . ?
C30 C33 C36 110.0(7) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C32 122.9(8) . . ?
N3 C37 H37 118.6 . . ?
C32 C37 H37 118.6 . . ?
C39 C38 C43 121.4(8) . . ?
C39 C38 N3 120.3(8) . . ?
C43 C38 N3 118.2(7) . . ?
C40 C39 C38 120.2(8) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 119.8(8) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 119.9(8) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 122.3(8) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C38 C43 C42 116.4(8) . . ?
C38 C43 C44 124.5(8) . . ?
C42 C43 C44 119.1(8) . . ?
C43 C44 C45 113.2(7) . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
C45 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C44 113.1(7) . . ?
C46 C45 H45A 109.0 . . ?
C44 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C44 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C51 C46 C47 116.8(8) . . ?
C51 C46 C45 123.6(8) . . ?
C47 C46 C45 119.6(7) . . ?
C48 C47 C46 121.5(8) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 121.4(8) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C50 C49 C48 118.2(9) . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
C51 C50 C49 119.5(9) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C46 C51 C50 122.5(8) . . ?
C46 C51 N4 121.3(8) . . ?
C50 C51 N4 116.0(8) . . ?
N4 C52 C2 126.6(8) . . ?
N4 C52 H52 116.7 . . ?
C2 C52 H52 116.7 . . ?
C71 N5 C72 126.9(7) . . ?
C71 N5 H5A 116.5 . . ?
C72 N5 H5A 116.5 . . ?
C86 N6 C85 117.1(7) . . ?
C86 N6 Co2 125.6(6) . . ?
C85 N6 Co2 117.2(5) . . ?
C97 N7 C98 127.1(7) . . ?
C97 N7 H7 116.4 . . ?
C98 N7 H7 116.4 . . ?
C112 N8 C111 114.6(7) . . ?
C112 N8 Co2 126.0(6) . . ?
C111 N8 Co2 119.1(5) . . ?
O3 C61 C66 118.8(7) . . ?
O3 C61 C62 123.5(7) . . ?
C66 C61 C62 117.7(8) . . ?
C63 C62 C61 118.6(7) . . ?
C63 C62 C112 116.5(8) . . ?
C61 C62 C112 124.6(8) . . ?
C62 C63 C64 125.1(8) . . ?
C62 C63 H63 117.5 . . ?
C64 C63 H63 117.5 . . ?
C65 C64 C63 114.8(8) . . ?
C65 C64 C67 123.2(7) . . ?
C63 C64 C67 121.8(8) . . ?
C64 C65 C66 123.4(8) . . ?
C64 C65 H65 118.3 . . ?
C66 C65 H65 118.3 . . ?
C65 C66 C61 120.3(8) . . ?
C65 C66 C71 117.7(7) . . ?
C61 C66 C71 121.8(8) . . ?
C70 C67 C64 112.0(8) . . ?
C70 C67 C69 108.7(8) . . ?
C64 C67 C69 108.9(8) . . ?
C70 C67 C68 109.1(8) . . ?
C64 C67 C68 109.8(7) . . ?
C69 C67 C68 108.2(8) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N5 C71 C66 124.1(8) . . ?
N5 C71 H71 117.9 . . ?
C66 C71 H71 117.9 . . ?
C77 C72 C73 121.6(8) . . ?
C77 C72 N5 118.4(7) . . ?
C73 C72 N5 120.0(8) . . ?
C74 C73 C72 119.1(9) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 H73 120.4 . . ?
C73 C74 C75 120.5(8) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C74 C75 C76 119.8(8) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C77 C76 C75 121.4(8) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C76 C77 C72 117.6(8) . . ?
C76 C77 C78 118.5(8) . . ?
C72 C77 C78 123.9(7) . . ?
C77 C78 C79 112.8(7) . . ?
C77 C78 H78A 109.0 . . ?
C79 C78 H78A 109.0 . . ?
C77 C78 H78B 109.0 . . ?
C79 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
C80 C79 C78 113.1(7) . . ?
C80 C79 H79A 109.0 . . ?
C78 C79 H79A 109.0 . . ?
C80 C79 H79B 109.0 . . ?
C78 C79 H79B 109.0 . . ?
H79A C79 H79B 107.8 . . ?
C81 C80 C85 116.0(8) . . ?
C81 C80 C79 120.1(7) . . ?
C85 C80 C79 123.7(7) . . ?
C82 C81 C80 122.2(8) . . ?
C82 C81 H81 118.9 . . ?
C80 C81 H81 118.9 . . ?
C83 C82 C81 119.5(8) . . ?
C83 C82 H82 120.2 . . ?
C81 C82 H82 120.2 . . ?
C82 C83 C84 119.5(9) . . ?
C82 C83 H83 120.2 . . ?
C84 C83 H83 120.2 . . ?
C85 C84 C83 120.8(8) . . ?
C85 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?
C84 C85 C80 121.8(7) . . ?
C84 C85 N6 117.6(7) . . ?
C80 C85 N6 120.6(8) . . ?
N6 C86 C88 127.7(7) . . ?
N6 C86 H86 116.1 . . ?
C88 C86 H86 116.1 . . ?
O4 C87 C88 124.9(7) . . ?
O4 C87 C92 118.3(7) . . ?
C88 C87 C92 116.7(7) . . ?
C89 C88 C87 119.4(8) . . ?
C89 C88 C86 118.1(7) . . ?
C87 C88 C86 122.5(8) . . ?
C90 C89 C88 124.7(8) . . ?
C90 C89 H89 117.7 . . ?
C88 C89 H89 117.7 . . ?
C89 C90 C91 116.8(8) . . ?
C89 C90 C93 121.6(7) . . ?
C91 C90 C93 121.6(8) . . ?
C90 C91 C92 120.6(8) . . ?
C90 C91 H91 119.7 . . ?
C92 C91 H91 119.7 . . ?
C97 C92 C91 116.3(7) . . ?
C97 C92 C87 122.3(8) . . ?
C91 C92 C87 121.4(7) . . ?
C96 C93 C94 110.2(8) . . ?
C96 C93 C95 108.4(7) . . ?
C94 C93 C95 110.0(7) . . ?
C96 C93 C90 112.1(7) . . ?
C94 C93 C90 108.4(7) . . ?
C95 C93 C90 107.6(8) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N7 C97 C92 123.4(7) . . ?
N7 C97 H97 118.3 . . ?
C92 C97 H97 118.3 . . ?
C103 C98 C99 120.6(8) . . ?
C103 C98 N7 119.1(7) . . ?
C99 C98 N7 120.4(8) . . ?
C100 C99 C98 119.0(9) . . ?
C100 C99 H99 120.5 . . ?
C98 C99 H99 120.5 . . ?
C101 C100 C99 121.4(9) . . ?
C101 C100 H100 119.3 . . ?
C99 C100 H100 119.3 . . ?
C100 C101 C102 119.4(9) . . ?
C100 C101 H101 120.3 . . ?
C102 C101 H101 120.3 . . ?
C103 C102 C101 121.2(9) . . ?
C103 C102 H102 119.4 . . ?
C101 C102 H102 119.4 . . ?
C98 C103 C102 118.4(8) . . ?
C98 C103 C104 125.0(7) . . ?
C102 C103 C104 116.5(8) . . ?
C105 C104 C103 113.4(7) . . ?
C105 C104 H10D 108.9 . . ?
C103 C104 H10D 108.9 . . ?
C105 C104 H10E 108.9 . . ?
C103 C104 H10E 108.9 . . ?
H10D C104 H10E 107.7 . . ?
C106 C105 C104 113.3(7) . . ?
C106 C105 H10F 108.9 . . ?
C104 C105 H10F 108.9 . . ?
C106 C105 H10G 108.9 . . ?
C104 C105 H10G 108.9 . . ?
H10F C105 H10G 107.7 . . ?
C111 C106 C107 116.2(8) . . ?
C111 C106 C105 122.9(7) . . ?
C107 C106 C105 120.6(7) . . ?
C108 C107 C106 122.9(8) . . ?
C108 C107 H107 118.5 . . ?
C106 C107 H107 118.5 . . ?
C109 C108 C107 119.2(8) . . ?
C109 C108 H108 120.4 . . ?
C107 C108 H108 120.4 . . ?
C108 C109 C110 120.7(8) . . ?
C108 C109 H109 119.7 . . ?
C110 C109 H109 119.7 . . ?
C111 C110 C109 119.2(8) . . ?
C111 C110 H110 120.4 . . ?
C109 C110 H110 120.4 . . ?
C110 C111 C106 121.8(7) . . ?
C110 C111 N8 116.5(7) . . ?
C106 C111 N8 121.7(7) . . ?
N8 C112 C62 125.9(8) . . ?
N8 C112 H112 117.0 . . ?
C62 C112 H112 117.0 . . ?
C121 N9 Co3 172.3(8) . . ?
N9 C121 C122 179.0(11) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
N10 C123 C124 171(2) . . ?
C123 C124 H12D 109.5 . . ?
C123 C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
C123 C124 H12F 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
N11 C125 C126 175(3) . . ?
C125 C126 H12G 109.5 . . ?
C125 C126 H12H 109.5 . . ?
H12G C126 H12H 109.5 . . ?
C125 C126 H12I 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
N12 C127 C128 173(4) . . ?
C127 C128 H12J 109.5 . . ?
C127 C128 H12K 109.5 . . ?
H12J C128 H12K 109.5 . . ?
C127 C128 H12L 109.5 . . ?
H12J C128 H12L 109.5 . . ?
H12K C128 H12L 109.5 . . ?
N13 C129 C130 161.7(13) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
N14A C131 C132 154(2) . . ?
N14B C133 C134 167(4) . . ?
C1 O1 Co1 129.7(5) . . ?
C27 O2 Co1 130.8(5) . . ?
C61 O3 Co2 130.2(5) . . ?
C87 O4 Co2 129.7(5) . . ?
O2 Co1 O1 176.6(2) . . ?
O2 Co1 N2 89.0(2) . . ?
O1 Co1 N2 90.7(3) . . ?
O2 Co1 N4 94.7(2) . . ?
O1 Co1 N4 88.5(2) . . ?
N2 Co1 N4 110.3(3) . . ?
O2 Co1 Br1 91.49(16) . . ?
O1 Co1 Br1 86.05(16) . . ?
N2 Co1 Br1 127.85(18) . . ?
N4 Co1 Br1 121.6(2) . . ?
O3 Co2 O4 175.9(2) . . ?
O3 Co2 N8 89.1(3) . . ?
O4 Co2 N8 90.6(3) . . ?
O3 Co2 N6 94.9(3) . . ?
O4 Co2 N6 89.0(2) . . ?
N8 Co2 N6 108.5(3) . . ?
O3 Co2 Br2 88.78(18) . . ?
O4 Co2 Br2 88.30(16) . . ?
N8 Co2 Br2 130.59(19) . . ?
N6 Co2 Br2 120.9(2) . . ?
N9 Co3 Br3 110.0(2) . . ?
N9 Co3 Br5 104.2(2) . . ?
Br3 Co3 Br5 113.94(6) . . ?
N9 Co3 Br4 102.8(2) . . ?
Br3 Co3 Br4 106.20(5) . . ?
Br5 Co3 Br4 118.89(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -176.6(8) . . . . ?
C6 C1 C2 C3 3.4(12) . . . . ?
O1 C1 C2 C52 6.8(14) . . . . ?
C6 C1 C2 C52 -173.2(8) . . . . ?
C1 C2 C3 C4 -2.1(14) . . . . ?
C52 C2 C3 C4 174.8(8) . . . . ?
C2 C3 C4 C5 -0.1(14) . . . . ?
C2 C3 C4 C7 -176.7(8) . . . . ?
C3 C4 C5 C6 0.8(14) . . . . ?
C7 C4 C5 C6 177.2(9) . . . . ?
C4 C5 C6 C11 -173.5(9) . . . . ?
C4 C5 C6 C1 0.7(14) . . . . ?
O1 C1 C6 C5 177.3(8) . . . . ?
C2 C1 C6 C5 -2.8(12) . . . . ?
O1 C1 C6 C11 -8.5(12) . . . . ?
C2 C1 C6 C11 171.4(8) . . . . ?
C5 C4 C7 C8 -112.4(10) . . . . ?
C3 C4 C7 C8 64.0(11) . . . . ?
C5 C4 C7 C9 127.2(10) . . . . ?
C3 C4 C7 C9 -56.5(11) . . . . ?
C5 C4 C7 C10 6.3(13) . . . . ?
C3 C4 C7 C10 -177.4(9) . . . . ?
C12 N1 C11 C6 -174.5(8) . . . . ?
C5 C6 C11 N1 177.9(8) . . . . ?
C1 C6 C11 N1 3.7(13) . . . . ?
C11 N1 C12 C13 -17.2(12) . . . . ?
C11 N1 C12 C17 161.4(8) . . . . ?
N1 C12 C13 C14 175.0(8) . . . . ?
C17 C12 C13 C14 -3.5(13) . . . . ?
C12 C13 C14 C15 0.9(14) . . . . ?
C13 C14 C15 C16 1.5(14) . . . . ?
C14 C15 C16 C17 -1.2(14) . . . . ?
C15 C16 C17 C12 -1.4(12) . . . . ?
C15 C16 C17 C18 -179.7(8) . . . . ?
C13 C12 C17 C16 3.8(12) . . . . ?
N1 C12 C17 C16 -174.8(7) . . . . ?
C13 C12 C17 C18 -178.0(8) . . . . ?
N1 C12 C17 C18 3.5(12) . . . . ?
C16 C17 C18 C19 78.9(9) . . . . ?
C12 C17 C18 C19 -99.4(9) . . . . ?
C17 C18 C19 C20 71.2(9) . . . . ?
C18 C19 C20 C21 -91.3(9) . . . . ?
C18 C19 C20 C25 82.8(10) . . . . ?
C25 C20 C21 C22 -0.8(13) . . . . ?
C19 C20 C21 C22 173.6(8) . . . . ?
C20 C21 C22 C23 0.2(14) . . . . ?
C21 C22 C23 C24 1.3(14) . . . . ?
C22 C23 C24 C25 -2.1(14) . . . . ?
C23 C24 C25 C20 1.5(13) . . . . ?
C23 C24 C25 N2 -177.6(8) . . . . ?
C21 C20 C25 C24 -0.1(13) . . . . ?
C19 C20 C25 C24 -174.2(8) . . . . ?
C21 C20 C25 N2 179.1(8) . . . . ?
C19 C20 C25 N2 4.9(13) . . . . ?
C26 N2 C25 C24 -113.4(8) . . . . ?
Co1 N2 C25 C24 65.8(9) . . . . ?
C26 N2 C25 C20 67.4(10) . . . . ?
Co1 N2 C25 C20 -113.3(8) . . . . ?
C25 N2 C26 C28 170.1(7) . . . . ?
Co1 N2 C26 C28 -9.2(11) . . . . ?
O2 C27 C28 C29 -176.7(7) . . . . ?
C32 C27 C28 C29 2.1(10) . . . . ?
O2 C27 C28 C26 10.2(12) . . . . ?
C32 C27 C28 C26 -171.0(7) . . . . ?
N2 C26 C28 C29 -174.3(7) . . . . ?
N2 C26 C28 C27 -0.9(13) . . . . ?
C27 C28 C29 C30 -2.2(11) . . . . ?
C26 C28 C29 C30 171.5(7) . . . . ?
C28 C29 C30 C31 1.4(11) . . . . ?
C28 C29 C30 C33 -174.9(7) . . . . ?
C29 C30 C31 C32 -0.6(12) . . . . ?
C33 C30 C31 C32 175.5(8) . . . . ?
C30 C31 C32 C27 0.8(12) . . . . ?
C30 C31 C32 C37 -176.1(8) . . . . ?
O2 C27 C32 C31 177.4(7) . . . . ?
C28 C27 C32 C31 -1.5(11) . . . . ?
O2 C27 C32 C37 -5.9(11) . . . . ?
C28 C27 C32 C37 175.3(7) . . . . ?
C31 C30 C33 C34 -117.0(9) . . . . ?
C29 C30 C33 C34 59.0(10) . . . . ?
C31 C30 C33 C35 2.9(11) . . . . ?
C29 C30 C33 C35 178.9(7) . . . . ?
C31 C30 C33 C36 122.3(9) . . . . ?
C29 C30 C33 C36 -61.7(10) . . . . ?
C38 N3 C37 C32 -177.4(7) . . . . ?
C31 C32 C37 N3 179.4(8) . . . . ?
C27 C32 C37 N3 2.5(12) . . . . ?
C37 N3 C38 C39 -5.2(12) . . . . ?
C37 N3 C38 C43 173.5(8) . . . . ?
C43 C38 C39 C40 -0.4(12) . . . . ?
N3 C38 C39 C40 178.3(7) . . . . ?
C38 C39 C40 C41 0.5(12) . . . . ?
C39 C40 C41 C42 1.0(13) . . . . ?
C40 C41 C42 C43 -2.7(13) . . . . ?
C39 C38 C43 C42 -1.1(12) . . . . ?
N3 C38 C43 C42 -179.8(7) . . . . ?
C39 C38 C43 C44 177.9(7) . . . . ?
N3 C38 C43 C44 -0.8(12) . . . . ?
C41 C42 C43 C38 2.7(12) . . . . ?
C41 C42 C43 C44 -176.4(8) . . . . ?
C38 C43 C44 C45 -95.4(10) . . . . ?
C42 C43 C44 C45 83.6(10) . . . . ?
C43 C44 C45 C46 66.4(10) . . . . ?
C44 C45 C46 C51 93.7(10) . . . . ?
C44 C45 C46 C47 -86.4(9) . . . . ?
C51 C46 C47 C48 -3.6(13) . . . . ?
C45 C46 C47 C48 176.5(8) . . . . ?
C46 C47 C48 C49 0.8(14) . . . . ?
C47 C48 C49 C50 1.1(15) . . . . ?
C48 C49 C50 C51 -0.2(15) . . . . ?
C47 C46 C51 C50 4.6(13) . . . . ?
C45 C46 C51 C50 -175.5(8) . . . . ?
C47 C46 C51 N4 -179.0(7) . . . . ?
C45 C46 C51 N4 1.0(13) . . . . ?
C49 C50 C51 C46 -2.8(15) . . . . ?
C49 C50 C51 N4 -179.4(9) . . . . ?
C52 N4 C51 C46 84.9(10) . . . . ?
Co1 N4 C51 C46 -99.8(8) . . . . ?
C52 N4 C51 C50 -98.4(10) . . . . ?
Co1 N4 C51 C50 76.9(9) . . . . ?
C51 N4 C52 C2 173.0(8) . . . . ?
Co1 N4 C52 C2 -1.9(13) . . . . ?
C3 C2 C52 N4 -178.4(8) . . . . ?
C1 C2 C52 N4 -1.6(14) . . . . ?
O3 C61 C62 C63 177.8(7) . . . . ?
C66 C61 C62 C63 -4.5(11) . . . . ?
O3 C61 C62 C112 -9.0(13) . . . . ?
C66 C61 C62 C112 168.6(7) . . . . ?
C61 C62 C63 C64 3.4(12) . . . . ?
C112 C62 C63 C64 -170.3(8) . . . . ?
C62 C63 C64 C65 0.0(12) . . . . ?
C62 C63 C64 C67 175.1(8) . . . . ?
C63 C64 C65 C66 -2.2(12) . . . . ?
C67 C64 C65 C66 -177.3(8) . . . . ?
C64 C65 C66 C61 1.0(13) . . . . ?
C64 C65 C66 C71 175.8(8) . . . . ?
O3 C61 C66 C65 -179.7(7) . . . . ?
C62 C61 C66 C65 2.5(12) . . . . ?
O3 C61 C66 C71 5.7(12) . . . . ?
C62 C61 C66 C71 -172.1(7) . . . . ?
C65 C64 C67 C70 -5.0(12) . . . . ?
C63 C64 C67 C70 -179.7(8) . . . . ?
C65 C64 C67 C69 115.2(9) . . . . ?
C63 C64 C67 C69 -59.4(10) . . . . ?
C65 C64 C67 C68 -126.5(9) . . . . ?
C63 C64 C67 C68 58.9(10) . . . . ?
C72 N5 C71 C66 177.0(7) . . . . ?
C65 C66 C71 N5 -177.4(8) . . . . ?
C61 C66 C71 N5 -2.6(13) . . . . ?
C71 N5 C72 C77 -166.0(8) . . . . ?
C71 N5 C72 C73 13.4(12) . . . . ?
C77 C72 C73 C74 1.5(12) . . . . ?
N5 C72 C73 C74 -177.9(7) . . . . ?
C72 C73 C74 C75 -2.3(13) . . . . ?
C73 C74 C75 C76 2.6(13) . . . . ?
C74 C75 C76 C77 -2.0(12) . . . . ?
C75 C76 C77 C72 1.0(12) . . . . ?
C75 C76 C77 C78 -179.7(8) . . . . ?
C73 C72 C77 C76 -0.8(12) . . . . ?
N5 C72 C77 C76 178.6(7) . . . . ?
C73 C72 C77 C78 -180.0(8) . . . . ?
N5 C72 C77 C78 -0.6(12) . . . . ?
C76 C77 C78 C79 -83.9(9) . . . . ?
C72 C77 C78 C79 95.3(10) . . . . ?
C77 C78 C79 C80 -67.1(9) . . . . ?
C78 C79 C80 C81 86.7(9) . . . . ?
C78 C79 C80 C85 -88.7(10) . . . . ?
C85 C80 C81 C82 2.6(13) . . . . ?
C79 C80 C81 C82 -173.2(8) . . . . ?
C80 C81 C82 C83 -0.5(14) . . . . ?
C81 C82 C83 C84 -2.0(15) . . . . ?
C82 C83 C84 C85 2.2(15) . . . . ?
C83 C84 C85 C80 0.1(14) . . . . ?
C83 C84 C85 N6 178.6(9) . . . . ?
C81 C80 C85 C84 -2.4(12) . . . . ?
C79 C80 C85 C84 173.2(8) . . . . ?
C81 C80 C85 N6 179.1(7) . . . . ?
C79 C80 C85 N6 -5.2(12) . . . . ?
C86 N6 C85 C84 106.0(10) . . . . ?
Co2 N6 C85 C84 -74.6(9) . . . . ?
C86 N6 C85 C80 -75.5(10) . . . . ?
Co2 N6 C85 C80 103.9(8) . . . . ?
C85 N6 C86 C88 -177.4(8) . . . . ?
Co2 N6 C86 C88 3.2(12) . . . . ?
O4 C87 C88 C89 178.2(8) . . . . ?
C92 C87 C88 C89 -5.3(12) . . . . ?
O4 C87 C88 C86 -4.2(13) . . . . ?
C92 C87 C88 C86 172.3(7) . . . . ?
N6 C86 C88 C89 -179.3(8) . . . . ?
N6 C86 C88 C87 3.1(13) . . . . ?
C87 C88 C89 C90 -0.2(13) . . . . ?
C86 C88 C89 C90 -178.0(8) . . . . ?
C88 C89 C90 C91 3.2(12) . . . . ?
C88 C89 C90 C93 179.5(8) . . . . ?
C89 C90 C91 C92 -0.3(12) . . . . ?
C93 C90 C91 C92 -176.7(8) . . . . ?
C90 C91 C92 C97 173.8(8) . . . . ?
C90 C91 C92 C87 -5.4(12) . . . . ?
O4 C87 C92 C97 5.7(12) . . . . ?
C88 C87 C92 C97 -171.0(8) . . . . ?
O4 C87 C92 C91 -175.2(7) . . . . ?
C88 C87 C92 C91 8.1(12) . . . . ?
C89 C90 C93 C96 179.4(8) . . . . ?
C91 C90 C93 C96 -4.4(12) . . . . ?
C89 C90 C93 C94 57.6(11) . . . . ?
C91 C90 C93 C94 -126.3(8) . . . . ?
C89 C90 C93 C95 -61.5(10) . . . . ?
C91 C90 C93 C95 114.7(9) . . . . ?
C98 N7 C97 C92 173.7(8) . . . . ?
C91 C92 C97 N7 -179.3(8) . . . . ?
C87 C92 C97 N7 -0.1(13) . . . . ?
C97 N7 C98 C103 -171.5(8) . . . . ?
C97 N7 C98 C99 8.8(13) . . . . ?
C103 C98 C99 C100 2.9(13) . . . . ?
N7 C98 C99 C100 -177.4(8) . . . . ?
C98 C99 C100 C101 -1.0(15) . . . . ?
C99 C100 C101 C102 -0.6(15) . . . . ?
C100 C101 C102 C103 0.2(15) . . . . ?
C99 C98 C103 C102 -3.2(13) . . . . ?
N7 C98 C103 C102 177.0(8) . . . . ?
C99 C98 C103 C104 -178.8(8) . . . . ?
N7 C98 C103 C104 1.5(13) . . . . ?
C101 C102 C103 C98 1.7(14) . . . . ?
C101 C102 C103 C104 177.6(9) . . . . ?
C98 C103 C104 C105 95.3(10) . . . . ?
C102 C103 C104 C105 -80.2(10) . . . . ?
C103 C104 C105 C106 -68.2(9) . . . . ?
C104 C105 C106 C111 -85.4(10) . . . . ?
C104 C105 C106 C107 87.9(10) . . . . ?
C111 C106 C107 C108 1.6(13) . . . . ?
C105 C106 C107 C108 -172.1(8) . . . . ?
C106 C107 C108 C109 0.2(14) . . . . ?
C107 C108 C109 C110 -2.4(14) . . . . ?
C108 C109 C110 C111 2.8(14) . . . . ?
C109 C110 C111 C106 -1.0(14) . . . . ?
C109 C110 C111 N8 176.4(8) . . . . ?
C107 C106 C111 C110 -1.2(13) . . . . ?
C105 C106 C111 C110 172.4(8) . . . . ?
C107 C106 C111 N8 -178.4(8) . . . . ?
C105 C106 C111 N8 -4.8(13) . . . . ?
C112 N8 C111 C110 106.9(9) . . . . ?
Co2 N8 C111 C110 -67.8(9) . . . . ?
C112 N8 C111 C106 -75.7(10) . . . . ?
Co2 N8 C111 C106 109.6(8) . . . . ?
C111 N8 C112 C62 -172.5(7) . . . . ?
Co2 N8 C112 C62 1.8(12) . . . . ?
C63 C62 C112 N8 175.7(8) . . . . ?
C61 C62 C112 N8 2.4(13) . . . . ?
C2 C1 O1 Co1 -8.0(12) . . . . ?
C6 C1 O1 Co1 172.0(6) . . . . ?
C28 C27 O2 Co1 -8.2(11) . . . . ?
C32 C27 O2 Co1 173.0(5) . . . . ?
C66 C61 O3 Co2 -166.6(6) . . . . ?
C62 C61 O3 Co2 11.1(11) . . . . ?
C88 C87 O4 Co2 -1.3(12) . . . . ?
C92 C87 O4 Co2 -177.7(5) . . . . ?

_refine_diff_density_max         1.928
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.102


_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1829366'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2019-07-08 deposited with the CCDC.	2019-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H110 Br8 Co4 N11 O4'
_chemical_formula_weight         2525.08

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   10.7727(3)
_cell_length_b                   12.2755(4)
_cell_length_c                   21.8766(5)
_cell_angle_alpha                84.154(2)
_cell_angle_beta                 88.514(2)
_cell_angle_gamma                65.975(3)
_cell_volume                     2628.22(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             1267
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.718
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33054
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.070
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12015
_reflns_number_gt                8621
_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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²] 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         12015
_refine_ls_number_parameters     616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
C1 C 0.5820(3) 0.4966(3) 0.37814(15) 0.0131(8) Uani 1 1 d . . . . .
C6 C 0.6029(3) 0.4357(3) 0.32383(15) 0.0131(8) Uani 1 1 d . . . . .
C5 C 0.7144(3) 0.3271(3) 0.32104(15) 0.0161(8) Uani 1 1 d . . . . .
H5 H 0.725725 0.288578 0.284502 0.019 Uiso 1 1 calc R U . . .
C4 C 0.8115(3) 0.2704(3) 0.36851(16) 0.0175(8) Uani 1 1 d . . . . .
C3 C 0.7918(3) 0.3294(3) 0.42073(15) 0.0172(8) Uani 1 1 d . . . . .
H3 H 0.855517 0.294123 0.453833 0.021 Uiso 1 1 calc R U . . .
C2 C 0.6808(3) 0.4403(3) 0.42708(15) 0.0136(8) Uani 1 1 d . . . . .
C52 C 0.6749(4) 0.4965(3) 0.48116(16) 0.0171(8) Uani 1 1 d . . . . .
H52 H 0.743555 0.456570 0.511902 0.020 Uiso 1 1 calc R U . . .
C51 C 0.5675(4) 0.6713(4) 0.54023(15) 0.0182(8) Uani 1 1 d . . . . .
C50 C 0.6646(4) 0.6297(4) 0.58777(16) 0.0263(10) Uani 1 1 d . . . . .
H50 H 0.736002 0.551798 0.589301 0.032 Uiso 1 1 calc R U . . .
C49 C 0.6542(4) 0.7047(4) 0.63268(17) 0.0291(10) Uani 1 1 d . . . . .
H49 H 0.721317 0.678907 0.664527 0.035 Uiso 1 1 calc R U . . .
C48 C 0.5482(4) 0.8161(4) 0.63189(16) 0.0286(10) Uani 1 1 d . . . . .
H48 H 0.541843 0.866495 0.663118 0.034 Uiso 1 1 calc R U . . .
C47 C 0.4516(4) 0.8539(4) 0.58547(16) 0.0249(9) Uani 1 1 d . . . . .
H47 H 0.377724 0.930070 0.585663 0.030 Uiso 1 1 calc R U . . .
C46 C 0.4590(4) 0.7831(4) 0.53792(16) 0.0203(9) Uani 1 1 d . . . . .
C45 C 0.3580(4) 0.8342(3) 0.48521(15) 0.0191(8) Uani 1 1 d . . . . .
H45A H 0.267707 0.882716 0.501464 0.023 Uiso 1 1 calc R U . . .
H45B H 0.350429 0.767393 0.466121 0.023 Uiso 1 1 calc R U . . .
C44 C 0.3960(4) 0.9134(3) 0.43517(16) 0.0194(8) Uani 1 1 d . . . . .
H44A H 0.325885 0.942176 0.402044 0.023 Uiso 1 1 calc R U . . .
H44B H 0.394283 0.984564 0.453435 0.023 Uiso 1 1 calc R U . . .
C43 C 0.5333(3) 0.8514(3) 0.40713(15) 0.0138(8) Uani 1 1 d . . . . .
C42 C 0.6514(4) 0.8333(3) 0.43999(16) 0.0175(8) Uani 1 1 d . . . . .
H42 H 0.642817 0.860771 0.479576 0.021 Uiso 1 1 calc R U . . .
C41 C 0.7789(4) 0.7770(4) 0.41674(16) 0.0266(10) Uani 1 1 d . . . . .
H41 H 0.857088 0.766038 0.440007 0.032 Uiso 1 1 calc R U . . .
C40 C 0.7926(4) 0.7365(5) 0.35907(18) 0.0429(14) Uani 1 1 d . . . . .
H40 H 0.880512 0.695348 0.343114 0.052 Uiso 1 1 calc R U . . .
C39 C 0.6789(4) 0.7558(4) 0.32504(17) 0.0348(12) Uani 1 1 d . . . . .
H39 H 0.688641 0.730007 0.285013 0.042 Uiso 1 1 calc R U . . .
C38 C 0.5496(3) 0.8127(3) 0.34846(15) 0.0164(8) Uani 1 1 d . . . . .
C37 C 0.4078(3) 0.9140(3) 0.26528(15) 0.0160(8) Uani 1 1 d . . . . .
H37 H 0.467949 0.953322 0.261279 0.019 Uiso 1 1 calc R U . . .
C27 C 0.1972(3) 0.9075(3) 0.22171(15) 0.0121(7) Uani 1 1 d . . . . .
C32 C 0.2997(3) 0.9532(3) 0.21974(15) 0.0129(8) Uani 1 1 d . . . . .
C31 C 0.2964(3) 1.0397(3) 0.17231(15) 0.0150(8) Uani 1 1 d . . . . .
H31 H 0.364229 1.070480 0.172477 0.018 Uiso 1 1 calc R U . . .
C30 C 0.1992(3) 1.0839(3) 0.12451(15) 0.0132(8) Uani 1 1 d . . . . .
C29 C 0.0994(3) 1.0391(3) 0.12610(15) 0.0137(8) Uani 1 1 d . . . . .
H29 H 0.031178 1.067582 0.094702 0.016 Uiso 1 1 calc R U . . .
C28 C 0.0970(3) 0.9523(3) 0.17314(15) 0.0127(7) Uani 1 1 d . . . . .
C26 C 0.0015(3) 0.9014(3) 0.16689(15) 0.0146(8) Uani 1 1 d . . . . .
H26 H -0.059316 0.930367 0.132518 0.017 Uiso 1 1 calc R U . . .
C25 C -0.0880(3) 0.7523(3) 0.19628(15) 0.0150(8) Uani 1 1 d . . . . .
C24 C -0.2088(3) 0.8101(3) 0.16183(16) 0.0174(8) Uani 1 1 d . . . . .
H24 H -0.239440 0.892649 0.147398 0.021 Uiso 1 1 calc R U . . .
C23 C -0.2836(4) 0.7458(3) 0.14891(16) 0.0190(8) Uani 1 1 d . . . . .
H23 H -0.365573 0.783995 0.125346 0.023 Uiso 1 1 calc R U . . .
C22 C -0.2381(4) 0.6252(4) 0.17058(16) 0.0194(8) Uani 1 1 d . . . . .
H22 H -0.287917 0.580485 0.161039 0.023 Uiso 1 1 calc R U . . .
C21 C -0.1200(3) 0.5703(3) 0.20612(15) 0.0167(8) Uani 1 1 d . . . . .
H21 H -0.091173 0.488329 0.221415 0.020 Uiso 1 1 calc R U . . .
C20 C -0.0424(3) 0.6326(3) 0.21999(14) 0.0136(8) Uani 1 1 d . . . . .
C19 C 0.0863(3) 0.5662(3) 0.25848(15) 0.0159(8) Uani 1 1 d . . . . .
H19A H 0.070928 0.509241 0.289905 0.019 Uiso 1 1 calc R U . . .
H19B H 0.105499 0.624657 0.280281 0.019 Uiso 1 1 calc R U . . .
C18 C 0.2128(3) 0.4961(3) 0.22068(16) 0.0168(8) Uani 1 1 d . . . . .
H18A H 0.287740 0.444179 0.249460 0.020 Uiso 1 1 calc R U . . .
H18B H 0.190464 0.443337 0.195730 0.020 Uiso 1 1 calc R U . . .
C17 C 0.2611(3) 0.5749(3) 0.17882(15) 0.0152(8) Uani 1 1 d . . . . .
C16 C 0.2081(3) 0.6134(3) 0.11887(16) 0.0184(8) Uani 1 1 d . . . . .
H16 H 0.143769 0.586542 0.104717 0.022 Uiso 1 1 calc R U . . .
C15 C 0.2467(4) 0.6895(3) 0.07965(16) 0.0204(9) Uani 1 1 d . . . . .
H15 H 0.206684 0.716711 0.039740 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3439(3) 0.7258(3) 0.09892(15) 0.0178(8) Uani 1 1 d . . . . .
H14 H 0.373231 0.775681 0.071739 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3979(3) 0.6895(3) 0.15740(15) 0.0148(8) Uani 1 1 d . . . . .
H13 H 0.464345 0.714901 0.170567 0.018 Uiso 1 1 calc R U . . .
C12 C 0.3565(3) 0.6161(3) 0.19748(14) 0.0135(8) Uani 1 1 d . . . . .
C11 C 0.5178(3) 0.4847(3) 0.26904(15) 0.0139(8) Uani 1 1 d . . . . .
H11 H 0.541225 0.436280 0.235782 0.017 Uiso 1 1 calc R U . . .
C53 C 0.4224(4) 0.4011(3) 0.02664(17) 0.0200(9) Uani 1 1 d . . . . .
C54 C 0.3238(4) 0.4602(4) -0.02371(17) 0.0262(9) Uani 1 1 d . . . . .
H54A H 0.369155 0.482989 -0.059018 0.039 Uiso 1 1 calc R U . . .
H54B H 0.250677 0.532159 -0.010329 0.039 Uiso 1 1 calc R U . . .
H54C H 0.285609 0.405214 -0.035544 0.039 Uiso 1 1 calc R U . . .
C7 C 0.9349(4) 0.1535(4) 0.35939(16) 0.0237(9) Uani 1 1 d . . . . .
C10 C 1.0344(4) 0.1842(4) 0.31687(19) 0.0369(11) Uani 1 1 d . . . . .
H10A H 1.115823 0.111127 0.311885 0.055 Uiso 1 1 calc R U . . .
H10B H 1.060244 0.242006 0.334971 0.055 Uiso 1 1 calc R U . . .
H10C H 0.990673 0.219203 0.276650 0.055 Uiso 1 1 calc R U . . .
C8 C 1.0071(4) 0.0922(4) 0.42055(18) 0.0453(13) Uani 1 1 d . . . . .
H8A H 0.942588 0.077464 0.448983 0.068 Uiso 1 1 calc R U . . .
H8B H 1.042950 0.144086 0.438160 0.068 Uiso 1 1 calc R U . . .
H8C H 1.082195 0.015818 0.413736 0.068 Uiso 1 1 calc R U . . .
C9 C 0.8923(4) 0.0655(4) 0.3298(2) 0.0444(13) Uani 1 1 d . . . . .
H9A H 0.826460 0.047580 0.355974 0.067 Uiso 1 1 calc R U . . .
H9B H 0.972503 -0.008757 0.325187 0.067 Uiso 1 1 calc R U . . .
H9C H 0.850784 0.101560 0.289281 0.067 Uiso 1 1 calc R U . . .
C33 C 0.2038(3) 1.1806(3) 0.07490(15) 0.0157(8) Uani 1 1 d . . . . .
C35 C 0.0894(4) 1.2148(3) 0.02606(15) 0.0192(8) Uani 1 1 d . . . . .
H35A H 0.000863 1.246479 0.045904 0.029 Uiso 1 1 calc R U . . .
H35B H 0.099643 1.143667 0.006209 0.029 Uiso 1 1 calc R U . . .
H35C H 0.095235 1.276091 -0.004902 0.029 Uiso 1 1 calc R U . . .
C34 C 0.3427(4) 1.1324(4) 0.04299(16) 0.0209(9) Uani 1 1 d . . . . .
H34A H 0.345352 1.192841 0.010658 0.031 Uiso 1 1 calc R U . . .
H34B H 0.355482 1.058947 0.024777 0.031 Uiso 1 1 calc R U . . .
H34C H 0.415465 1.114908 0.073285 0.031 Uiso 1 1 calc R U . . .
C36 C 0.1852(4) 1.2925(3) 0.10597(16) 0.0221(9) Uani 1 1 d . . . . .
H36A H 0.099199 1.319805 0.128027 0.033 Uiso 1 1 calc R U . . .
H36B H 0.183880 1.356084 0.074705 0.033 Uiso 1 1 calc R U . . .
H36C H 0.260644 1.273097 0.135049 0.033 Uiso 1 1 calc R U . . .
N5 N 0.5008(3) 0.3539(3) 0.06526(14) 0.0209(7) Uani 1 1 d . . . . .
N4 N 0.5798(3) 0.6005(3) 0.49074(12) 0.0160(7) Uani 1 1 d . . . . .
H4 H 0.514059 0.631183 0.462827 0.019 Uiso 1 1 calc R U . . .
N3 N 0.4325(3) 0.8322(3) 0.31065(12) 0.0142(7) Uani 1 1 d . . . . .
N2 N -0.0072(3) 0.8169(3) 0.20585(12) 0.0138(6) Uani 1 1 d . . . . .
H2 H 0.040097 0.798557 0.240437 0.017 Uiso 1 1 calc R U . . .
N1 N 0.4143(3) 0.5857(3) 0.25993(12) 0.0120(6) Uani 1 1 d . . . . .
O1 O 0.4803(2) 0.5975(2) 0.38508(10) 0.0171(6) Uani 1 1 d . . . . .
O2 O 0.1924(2) 0.8273(2) 0.26401(10) 0.0146(5) Uani 1 1 d . . . . .
Co1 Co 0.33943(4) 0.71072(4) 0.32422(2) 0.01297(11) Uani 1 1 d . . . . .
Co2 Co 0.65277(5) 0.23080(5) 0.12054(2) 0.01583(12) Uani 1 1 d . . . . .
Br1 Br 0.14850(3) 0.72122(3) 0.39300(2) 0.01797(9) Uani 1 1 d . . . . .
Br2 Br 0.79766(4) 0.31905(3) 0.15184(2) 0.01945(9) Uani 1 1 d . . . . .
Br3 Br 0.75374(4) 0.08636(4) 0.04915(2) 0.02219(10) Uani 1 1 d . . . . .
Br4 Br 0.55351(4) 0.16845(4) 0.20767(2) 0.03024(12) Uani 1 1 d . . . . .
C1A C 0.0119(13) 0.4598(12) 0.4403(5) 0.241(5) Uiso 0.5 1 d . . P . .
C1B C 0.000000 0.500000 0.500000 0.155(5) Uiso 1 2 d S . P . .
N1A N 0.0119(13) 0.4598(12) 0.4403(5) 0.241(5) Uiso 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.297(4) . ?
C1 C6 1.432(5) . ?
C1 C2 1.438(5) . ?
C6 C5 1.390(5) . ?
C6 C11 1.449(4) . ?
C5 C4 1.404(5) . ?
C5 H5 0.9500 . ?
C4 C3 1.380(5) . ?
C4 C7 1.536(5) . ?
C3 C2 1.417(5) . ?
C3 H3 0.9500 . ?
C2 C52 1.416(5) . ?
C52 N4 1.305(4) . ?
C52 H52 0.9500 . ?
C51 C46 1.391(5) . ?
C51 C50 1.396(5) . ?
C51 N4 1.427(4) . ?
C50 C49 1.386(5) . ?
C50 H50 0.9500 . ?
C49 C48 1.379(6) . ?
C49 H49 0.9500 . ?
C48 C47 1.377(5) . ?
C48 H48 0.9500 . ?
C47 C46 1.402(5) . ?
C47 H47 0.9500 . ?
C46 C45 1.507(5) . ?
C45 C44 1.548(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C44 C43 1.508(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C43 C38 1.396(5) . ?
C43 C42 1.403(5) . ?
C42 C41 1.373(5) . ?
C42 H42 0.9500 . ?
C41 C40 1.386(5) . ?
C41 H41 0.9500 . ?
C40 C39 1.374(5) . ?
C40 H40 0.9500 . ?
C39 C38 1.390(5) . ?
C39 H39 0.9500 . ?
C38 N3 1.449(4) . ?
C37 N3 1.288(4) . ?
C37 C32 1.445(5) . ?
C37 H37 0.9500 . ?
C27 O2 1.297(4) . ?
C27 C32 1.426(5) . ?
C27 C28 1.433(5) . ?
C32 C31 1.397(5) . ?
C31 C30 1.401(5) . ?
C31 H31 0.9500 . ?
C30 C29 1.391(5) . ?
C30 C33 1.540(4) . ?
C29 C28 1.412(5) . ?
C29 H29 0.9500 . ?
C28 C26 1.419(5) . ?
C26 N2 1.306(4) . ?
C26 H26 0.9500 . ?
C25 C20 1.393(5) . ?
C25 C24 1.398(5) . ?
C25 N2 1.427(4) . ?
C24 C23 1.389(5) . ?
C24 H24 0.9500 . ?
C23 C22 1.391(5) . ?
C23 H23 0.9500 . ?
C22 C21 1.386(5) . ?
C22 H22 0.9500 . ?
C21 C20 1.400(5) . ?
C21 H21 0.9500 . ?
C20 C19 1.515(5) . ?
C19 C18 1.553(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 C17 1.500(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C17 C16 1.401(5) . ?
C17 C12 1.402(5) . ?
C16 C15 1.385(5) . ?
C16 H16 0.9500 . ?
C15 C14 1.383(5) . ?
C15 H15 0.9500 . ?
C14 C13 1.373(4) . ?
C14 H14 0.9500 . ?
C13 C12 1.388(5) . ?
C13 H13 0.9500 . ?
C12 N1 1.465(4) . ?
C11 N1 1.287(4) . ?
C11 H11 0.9500 . ?
C53 N5 1.141(4) . ?
C53 C54 1.462(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C7 C8 1.528(5) . ?
C7 C9 1.535(6) . ?
C7 C10 1.538(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C33 C36 1.532(5) . ?
C33 C34 1.545(5) . ?
C33 C35 1.546(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N5 Co2 2.035(3) . ?
N4 H4 0.8800 . ?
N3 Co1 2.104(3) . ?
N2 H2 0.8800 . ?
N1 Co1 2.087(3) . ?
O1 Co1 2.004(2) . ?
O2 Co1 2.042(2) . ?
Co1 Br1 2.4848(5) . ?
Co2 Br4 2.3720(6) . ?
Co2 Br2 2.3796(6) . ?
Co2 Br3 2.3815(6) . ?
C1A C1B 1.427(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 123.8(3) . . ?
O1 C1 C2 119.4(3) . . ?
C6 C1 C2 116.8(3) . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C11 117.0(3) . . ?
C1 C6 C11 123.4(3) . . ?
C6 C5 C4 124.5(3) . . ?
C6 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
C3 C4 C5 116.0(3) . . ?
C3 C4 C7 123.6(3) . . ?
C5 C4 C7 120.3(3) . . ?
C4 C3 C2 122.8(3) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C52 C2 C3 118.1(3) . . ?
C52 C2 C1 121.5(3) . . ?
C3 C2 C1 120.4(3) . . ?
N4 C52 C2 123.1(3) . . ?
N4 C52 H52 118.5 . . ?
C2 C52 H52 118.5 . . ?
C46 C51 C50 122.1(4) . . ?
C46 C51 N4 117.6(3) . . ?
C50 C51 N4 120.2(4) . . ?
C49 C50 C51 118.4(4) . . ?
C49 C50 H50 120.8 . . ?
C51 C50 H50 120.8 . . ?
C48 C49 C50 121.1(4) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C47 C48 C49 119.5(4) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C48 C47 C46 121.9(4) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C51 C46 C47 117.0(4) . . ?
C51 C46 C45 123.5(3) . . ?
C47 C46 C45 119.3(4) . . ?
C46 C45 C44 113.6(3) . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C44 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C43 C44 C45 114.6(3) . . ?
C43 C44 H44A 108.6 . . ?
C45 C44 H44A 108.6 . . ?
C43 C44 H44B 108.6 . . ?
C45 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C38 C43 C42 117.3(3) . . ?
C38 C43 C44 123.0(3) . . ?
C42 C43 C44 119.6(3) . . ?
C41 C42 C43 122.1(3) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C42 C41 C40 119.5(3) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C39 C40 C41 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C39 C38 120.8(4) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C38 C43 120.4(3) . . ?
C39 C38 N3 118.9(3) . . ?
C43 C38 N3 120.7(3) . . ?
N3 C37 C32 127.8(3) . . ?
N3 C37 H37 116.1 . . ?
C32 C37 H37 116.1 . . ?
O2 C27 C32 123.4(3) . . ?
O2 C27 C28 119.5(3) . . ?
C32 C27 C28 117.1(3) . . ?
C31 C32 C27 119.3(3) . . ?
C31 C32 C37 118.1(3) . . ?
C27 C32 C37 122.6(3) . . ?
C32 C31 C30 124.1(3) . . ?
C32 C31 H31 117.9 . . ?
C30 C31 H31 117.9 . . ?
C29 C30 C31 116.7(3) . . ?
C29 C30 C33 123.4(3) . . ?
C31 C30 C33 119.9(3) . . ?
C30 C29 C28 121.7(3) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C28 C26 117.5(3) . . ?
C29 C28 C27 121.1(3) . . ?
C26 C28 C27 121.0(3) . . ?
N2 C26 C28 123.5(3) . . ?
N2 C26 H26 118.2 . . ?
C28 C26 H26 118.2 . . ?
C20 C25 C24 121.9(3) . . ?
C20 C25 N2 119.1(3) . . ?
C24 C25 N2 119.0(3) . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C21 C20 121.6(4) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C25 C20 C21 117.3(3) . . ?
C25 C20 C19 124.1(3) . . ?
C21 C20 C19 118.6(3) . . ?
C20 C19 C18 113.8(3) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C17 C18 C19 113.9(3) . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C16 C17 C12 117.0(3) . . ?
C16 C17 C18 120.3(3) . . ?
C12 C17 C18 122.7(3) . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C12 C17 120.9(3) . . ?
C13 C12 N1 117.3(3) . . ?
C17 C12 N1 121.7(3) . . ?
N1 C11 C6 127.9(3) . . ?
N1 C11 H11 116.0 . . ?
C6 C11 H11 116.0 . . ?
N5 C53 C54 178.9(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C8 C7 C9 108.4(4) . . ?
C8 C7 C4 111.2(3) . . ?
C9 C7 C4 111.1(3) . . ?
C8 C7 C10 108.9(3) . . ?
C9 C7 C10 109.0(3) . . ?
C4 C7 C10 108.2(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C36 C33 C30 108.5(3) . . ?
C36 C33 C34 110.0(3) . . ?
C30 C33 C34 109.1(3) . . ?
C36 C33 C35 108.8(3) . . ?
C30 C33 C35 111.4(3) . . ?
C34 C33 C35 109.0(3) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C53 N5 Co2 164.3(3) . . ?
C52 N4 C51 128.9(3) . . ?
C52 N4 H4 115.5 . . ?
C51 N4 H4 115.5 . . ?
C37 N3 C38 114.8(3) . . ?
C37 N3 Co1 125.4(2) . . ?
C38 N3 Co1 118.9(2) . . ?
C26 N2 C25 124.6(3) . . ?
C26 N2 H2 117.7 . . ?
C25 N2 H2 117.7 . . ?
C11 N1 C12 115.4(3) . . ?
C11 N1 Co1 124.7(2) . . ?
C12 N1 Co1 119.7(2) . . ?
C1 O1 Co1 130.3(2) . . ?
C27 O2 Co1 130.3(2) . . ?
O1 Co1 O2 178.53(9) . . ?
O1 Co1 N1 89.40(10) . . ?
O2 Co1 N1 91.76(10) . . ?
O1 Co1 N3 94.42(10) . . ?
O2 Co1 N3 86.06(10) . . ?
N1 Co1 N3 108.70(11) . . ?
O1 Co1 Br1 93.00(7) . . ?
O2 Co1 Br1 85.61(6) . . ?
N1 Co1 Br1 122.59(7) . . ?
N3 Co1 Br1 128.20(8) . . ?
N5 Co2 Br4 108.32(8) . . ?
N5 Co2 Br2 109.49(9) . . ?
Br4 Co2 Br2 110.06(2) . . ?
N5 Co2 Br3 98.42(9) . . ?
Br4 Co2 Br3 115.99(2) . . ?
Br2 Co2 Br3 113.72(2) . . ?
C1A C1B C1A 180.0 2_566 . ?

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
O1 C1 C6 C5 -179.3(3) . . . . ?
C2 C1 C6 C5 0.5(5) . . . . ?
O1 C1 C6 C11 4.6(5) . . . . ?
C2 C1 C6 C11 -175.7(3) . . . . ?
C1 C6 C5 C4 -0.1(5) . . . . ?
C11 C6 C5 C4 176.3(3) . . . . ?
C6 C5 C4 C3 -0.3(5) . . . . ?
C6 C5 C4 C7 -176.9(3) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C7 C4 C3 C2 176.8(3) . . . . ?
C4 C3 C2 C52 -176.3(3) . . . . ?
C4 C3 C2 C1 0.1(5) . . . . ?
O1 C1 C2 C52 -4.4(5) . . . . ?
C6 C1 C2 C52 175.8(3) . . . . ?
O1 C1 C2 C3 179.3(3) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
C3 C2 C52 N4 177.7(3) . . . . ?
C1 C2 C52 N4 1.3(5) . . . . ?
C46 C51 C50 C49 -2.4(6) . . . . ?
N4 C51 C50 C49 175.5(3) . . . . ?
C51 C50 C49 C48 2.3(6) . . . . ?
C50 C49 C48 C47 -0.5(6) . . . . ?
C49 C48 C47 C46 -1.3(6) . . . . ?
C50 C51 C46 C47 0.7(5) . . . . ?
N4 C51 C46 C47 -177.3(3) . . . . ?
C50 C51 C46 C45 175.7(3) . . . . ?
N4 C51 C46 C45 -2.3(5) . . . . ?
C48 C47 C46 C51 1.2(5) . . . . ?
C48 C47 C46 C45 -174.0(3) . . . . ?
C51 C46 C45 C44 -92.6(4) . . . . ?
C47 C46 C45 C44 82.3(4) . . . . ?
C46 C45 C44 C43 57.4(4) . . . . ?
C45 C44 C43 C38 104.9(4) . . . . ?
C45 C44 C43 C42 -76.7(4) . . . . ?
C38 C43 C42 C41 -1.7(5) . . . . ?
C44 C43 C42 C41 179.8(4) . . . . ?
C43 C42 C41 C40 -0.1(6) . . . . ?
C42 C41 C40 C39 1.9(7) . . . . ?
C41 C40 C39 C38 -1.9(8) . . . . ?
C40 C39 C38 C43 0.1(7) . . . . ?
C40 C39 C38 N3 179.4(4) . . . . ?
C42 C43 C38 C39 1.6(5) . . . . ?
C44 C43 C38 C39 -179.9(4) . . . . ?
C42 C43 C38 N3 -177.7(3) . . . . ?
C44 C43 C38 N3 0.8(5) . . . . ?
O2 C27 C32 C31 -180.0(3) . . . . ?
C28 C27 C32 C31 1.4(5) . . . . ?
O2 C27 C32 C37 -0.2(5) . . . . ?
C28 C27 C32 C37 -178.9(3) . . . . ?
N3 C37 C32 C31 -176.7(3) . . . . ?
N3 C37 C32 C27 3.6(6) . . . . ?
C27 C32 C31 C30 -1.6(5) . . . . ?
C37 C32 C31 C30 178.6(3) . . . . ?
C32 C31 C30 C29 1.2(5) . . . . ?
C32 C31 C30 C33 179.2(3) . . . . ?
C31 C30 C29 C28 -0.7(5) . . . . ?
C33 C30 C29 C28 -178.6(3) . . . . ?
C30 C29 C28 C26 -172.6(3) . . . . ?
C30 C29 C28 C27 0.6(5) . . . . ?
O2 C27 C28 C29 -179.6(3) . . . . ?
C32 C27 C28 C29 -0.9(5) . . . . ?
O2 C27 C28 C26 -6.7(5) . . . . ?
C32 C27 C28 C26 172.0(3) . . . . ?
C29 C28 C26 N2 177.1(3) . . . . ?
C27 C28 C26 N2 4.0(5) . . . . ?
C20 C25 C24 C23 -2.3(5) . . . . ?
N2 C25 C24 C23 175.9(3) . . . . ?
C25 C24 C23 C22 0.4(5) . . . . ?
C24 C23 C22 C21 1.4(5) . . . . ?
C23 C22 C21 C20 -1.4(5) . . . . ?
C24 C25 C20 C21 2.3(5) . . . . ?
N2 C25 C20 C21 -175.9(3) . . . . ?
C24 C25 C20 C19 -178.9(3) . . . . ?
N2 C25 C20 C19 3.0(5) . . . . ?
C22 C21 C20 C25 -0.4(5) . . . . ?
C22 C21 C20 C19 -179.3(3) . . . . ?
C25 C20 C19 C18 -94.0(4) . . . . ?
C21 C20 C19 C18 84.8(4) . . . . ?
C20 C19 C18 C17 68.5(4) . . . . ?
C19 C18 C17 C16 -88.6(4) . . . . ?
C19 C18 C17 C12 89.5(4) . . . . ?
C12 C17 C16 C15 -0.5(5) . . . . ?
C18 C17 C16 C15 177.7(3) . . . . ?
C17 C16 C15 C14 2.3(6) . . . . ?
C16 C15 C14 C13 -2.2(5) . . . . ?
C15 C14 C13 C12 0.3(5) . . . . ?
C14 C13 C12 C17 1.6(5) . . . . ?
C14 C13 C12 N1 -177.3(3) . . . . ?
C16 C17 C12 C13 -1.5(5) . . . . ?
C18 C17 C12 C13 -179.6(3) . . . . ?
C16 C17 C12 N1 177.4(3) . . . . ?
C18 C17 C12 N1 -0.8(5) . . . . ?
C5 C6 C11 N1 -176.2(3) . . . . ?
C1 C6 C11 N1 0.0(6) . . . . ?
C3 C4 C7 C8 17.4(5) . . . . ?
C5 C4 C7 C8 -166.2(4) . . . . ?
C3 C4 C7 C9 138.2(4) . . . . ?
C5 C4 C7 C9 -45.4(5) . . . . ?
C3 C4 C7 C10 -102.1(4) . . . . ?
C5 C4 C7 C10 74.2(4) . . . . ?
C29 C30 C33 C36 116.5(4) . . . . ?
C31 C30 C33 C36 -61.3(4) . . . . ?
C29 C30 C33 C34 -123.6(3) . . . . ?
C31 C30 C33 C34 58.5(4) . . . . ?
C29 C30 C33 C35 -3.2(5) . . . . ?
C31 C30 C33 C35 179.0(3) . . . . ?
C2 C52 N4 C51 -174.4(3) . . . . ?
C46 C51 N4 C52 176.5(3) . . . . ?
C50 C51 N4 C52 -1.5(5) . . . . ?
C32 C37 N3 C38 179.7(3) . . . . ?
C32 C37 N3 Co1 10.3(5) . . . . ?
C39 C38 N3 C37 -72.4(5) . . . . ?
C43 C38 N3 C37 106.9(4) . . . . ?
C39 C38 N3 Co1 97.8(4) . . . . ?
C43 C38 N3 Co1 -82.9(4) . . . . ?
C28 C26 N2 C25 -170.5(3) . . . . ?
C20 C25 N2 C26 146.7(3) . . . . ?
C24 C25 N2 C26 -31.5(5) . . . . ?
C6 C11 N1 C12 174.2(3) . . . . ?
C6 C11 N1 Co1 0.2(5) . . . . ?
C13 C12 N1 C11 -96.1(4) . . . . ?
C17 C12 N1 C11 85.0(4) . . . . ?
C13 C12 N1 Co1 78.2(3) . . . . ?
C17 C12 N1 Co1 -100.7(3) . . . . ?
C6 C1 O1 Co1 -9.3(5) . . . . ?
C2 C1 O1 Co1 170.9(2) . . . . ?
C32 C27 O2 Co1 -18.1(5) . . . . ?
C28 C27 O2 Co1 160.6(2) . . . . ?

_refine_diff_density_max         1.144
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.118


_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1921190'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2019-07-08 deposited with the CCDC.	2019-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H46 Br4 N6 O2 Zn2'
_chemical_formula_weight         1213.31

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           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                   14.8222(4)
_cell_length_b                   16.2435(4)
_cell_length_c                   23.2841(5)
_cell_angle_alpha                94.842(2)
_cell_angle_beta                 93.195(2)
_cell_angle_gamma                115.593(3)
_cell_volume                     5011.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    4.191
_shelx_estimated_absorpt_T_min   0.684
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18770
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.687
_diffrn_reflns_theta_max         25.358
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             18770
_reflns_number_gt                11914
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1114P)²] 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         18770
_refine_ls_number_parameters     1158
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1823
_refine_ls_wR_factor_gt          0.1655
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.013
_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
Zn1 Zn 0.21092(5) 0.26383(5) 0.44226(3) 0.02968(18) Uani 1 1 d . . . . .
Br1 Br 0.26898(4) 0.24621(4) 0.53827(3) 0.03070(16) Uani 1 1 d . . . . .
N1 N 0.1207(3) 0.3286(3) 0.4228(2) 0.0227(10) Uani 1 1 d . . . . .
N2 N -0.0848(4) 0.0600(3) 0.4803(2) 0.0247(10) Uani 1 1 d . . . . .
H2 H -0.027558 0.108551 0.478725 0.030 Uiso 1 1 calc R U . . .
N3 N 0.2522(3) 0.2129(3) 0.3695(2) 0.0227(10) Uani 1 1 d . . . . .
N4 N 0.5268(3) 0.4509(3) 0.43518(19) 0.0218(10) Uani 1 1 d . . . . .
H4 H 0.470836 0.406346 0.443570 0.026 Uiso 1 1 calc R U . . .
O1 O 0.3355(3) 0.3905(2) 0.44651(16) 0.0217(8) Uani 1 1 d . . . . .
O2 O 0.0856(3) 0.1369(2) 0.43769(17) 0.0240(9) Uani 1 1 d . . . . .
C1 C 0.3396(4) 0.4674(4) 0.4323(2) 0.0225(12) Uani 1 1 d . . . . .
C2 C 0.4358(4) 0.5410(4) 0.4258(2) 0.0236(12) Uani 1 1 d . . . . .
C3 C 0.4437(4) 0.6280(4) 0.4156(3) 0.0307(14) Uani 1 1 d . . . . .
H3 H 0.508143 0.675710 0.411849 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3613(4) 0.6464(4) 0.4107(3) 0.0319(14) Uani 1 1 d . . . . .
C5 C 0.2662(4) 0.5722(4) 0.4130(3) 0.0279(13) Uani 1 1 d . . . . .
H5 H 0.208032 0.582406 0.407453 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2538(4) 0.4846(4) 0.4228(2) 0.0236(12) Uani 1 1 d . . . . .
C7 C 0.3716(5) 0.7417(4) 0.4040(4) 0.0456(18) Uani 1 1 d . . . . .
H7A H 0.304860 0.740550 0.401287 0.068 Uiso 1 1 calc R U . . .
H7B H 0.413241 0.784441 0.437596 0.068 Uiso 1 1 calc R U . . .
H7C H 0.403370 0.761770 0.368658 0.068 Uiso 1 1 calc R U . . .
C8 C 0.1506(4) 0.4135(4) 0.4171(2) 0.0235(12) Uani 1 1 d . . . . .
H8 H 0.099707 0.432501 0.408204 0.028 Uiso 1 1 calc R U . . .
C9 C 0.0136(4) 0.2705(4) 0.4079(3) 0.0255(13) Uani 1 1 d . . . . .
C10 C -0.0157(4) 0.2230(4) 0.3518(3) 0.0291(13) Uani 1 1 d . . . . .
H10 H 0.033084 0.230919 0.325379 0.035 Uiso 1 1 calc R U . . .
C11 C -0.1155(5) 0.1650(5) 0.3352(3) 0.0351(15) Uani 1 1 d . . . . .
H11 H -0.135204 0.131353 0.297656 0.042 Uiso 1 1 calc R U . . .
C12 C -0.1871(5) 0.1554(4) 0.3731(3) 0.0332(14) Uani 1 1 d . . . . .
H12 H -0.256128 0.116390 0.361298 0.040 Uiso 1 1 calc R U . . .
C13 C -0.1580(4) 0.2029(4) 0.4282(3) 0.0302(14) Uani 1 1 d . . . . .
H13 H -0.207789 0.196445 0.453730 0.036 Uiso 1 1 calc R U . . .
C14 C -0.0565(4) 0.2604(4) 0.4473(3) 0.0259(13) Uani 1 1 d . . . . .
C15 C -0.0265(5) 0.3047(4) 0.5089(3) 0.0296(14) Uani 1 1 d . . . . .
H15A H -0.077529 0.324355 0.521647 0.036 Uiso 1 1 calc R U . . .
H15B H 0.038532 0.360242 0.511147 0.036 Uiso 1 1 calc R U . . .
C16 C -0.0163(4) 0.2383(4) 0.5502(3) 0.0274(13) Uani 1 1 d . . . . .
H16A H 0.032600 0.216660 0.536291 0.033 Uiso 1 1 calc R U . . .
H16B H 0.010693 0.272308 0.589362 0.033 Uiso 1 1 calc R U . . .
C17 C -0.1143(4) 0.1565(4) 0.5542(3) 0.0274(13) Uani 1 1 d . . . . .
C18 C -0.1794(5) 0.1667(4) 0.5923(3) 0.0334(14) Uani 1 1 d . . . . .
H18 H -0.158086 0.223586 0.616145 0.040 Uiso 1 1 calc R U . . .
C19 C -0.2747(5) 0.0962(4) 0.5967(3) 0.0354(15) Uani 1 1 d . . . . .
H19 H -0.316890 0.104876 0.623442 0.042 Uiso 1 1 calc R U . . .
C20 C -0.3070(5) 0.0133(4) 0.5614(3) 0.0328(14) Uani 1 1 d . . . . .
H20 H -0.372264 -0.034522 0.563124 0.039 Uiso 1 1 calc R U . . .
C21 C -0.2438(4) 0.0004(4) 0.5236(3) 0.0290(13) Uani 1 1 d . . . . .
H21 H -0.265273 -0.056793 0.500093 0.035 Uiso 1 1 calc R U . . .
C22 C -0.1485(4) 0.0715(4) 0.5200(3) 0.0251(12) Uani 1 1 d . . . . .
C23 C -0.1001(4) -0.0136(4) 0.4457(3) 0.0257(13) Uani 1 1 d . . . . .
H23 H -0.160524 -0.067762 0.446748 0.031 Uiso 1 1 calc R U . . .
C24 C 0.0619(4) 0.0617(4) 0.4037(2) 0.0229(12) Uani 1 1 d . . . . .
C25 C 0.1241(4) 0.0527(4) 0.3617(2) 0.0238(12) Uani 1 1 d . . . . .
C26 C 0.0953(4) -0.0326(4) 0.3276(2) 0.0243(12) Uani 1 1 d . . . . .
H26 H 0.139490 -0.038030 0.301138 0.029 Uiso 1 1 calc R U . . .
C27 C 0.0042(5) -0.1093(4) 0.3313(3) 0.0289(13) Uani 1 1 d . . . . .
C28 C -0.0573(4) -0.1004(4) 0.3712(3) 0.0280(13) Uani 1 1 d . . . . .
H28 H -0.118841 -0.152049 0.374970 0.034 Uiso 1 1 calc R U . . .
C29 C -0.0317(4) -0.0166(4) 0.4069(2) 0.0246(12) Uani 1 1 d . . . . .
C30 C -0.0212(5) -0.1978(4) 0.2940(3) 0.0378(16) Uani 1 1 d . . . . .
H30A H 0.032210 -0.189248 0.268847 0.057 Uiso 1 1 calc R U . . .
H30B H -0.027439 -0.245621 0.318684 0.057 Uiso 1 1 calc R U . . .
H30C H -0.085038 -0.216468 0.270173 0.057 Uiso 1 1 calc R U . . .
C31 C 0.2126(4) 0.1278(4) 0.3467(2) 0.0227(12) Uani 1 1 d . . . . .
H31 H 0.245788 0.113241 0.316561 0.027 Uiso 1 1 calc R U . . .
C32 C 0.3342(4) 0.2761(4) 0.3406(2) 0.0254(13) Uani 1 1 d . . . . .
C33 C 0.3158(4) 0.3426(4) 0.3147(2) 0.0283(13) Uani 1 1 d . . . . .
H33 H 0.252286 0.343598 0.315779 0.034 Uiso 1 1 calc R U . . .
C34 C 0.3913(5) 0.4075(4) 0.2871(3) 0.0319(14) Uani 1 1 d . . . . .
H34 H 0.380555 0.454507 0.270635 0.038 Uiso 1 1 calc R U . . .
C35 C 0.4818(5) 0.4027(4) 0.2842(3) 0.0332(15) Uani 1 1 d . . . . .
H35 H 0.532970 0.445655 0.264744 0.040 Uiso 1 1 calc R U . . .
C36 C 0.4982(5) 0.3359(4) 0.3094(3) 0.0318(14) Uani 1 1 d . . . . .
H36 H 0.560309 0.332968 0.305922 0.038 Uiso 1 1 calc R U . . .
C37 C 0.4264(4) 0.2721(4) 0.3398(2) 0.0244(12) Uani 1 1 d . . . . .
C38 C 0.4523(5) 0.2107(4) 0.3748(3) 0.0321(14) Uani 1 1 d . . . . .
H38A H 0.501011 0.194022 0.355508 0.039 Uiso 1 1 calc R U . . .
H38B H 0.390897 0.153331 0.377107 0.039 Uiso 1 1 calc R U . . .
C39 C 0.4985(4) 0.2597(4) 0.4370(3) 0.0280(13) Uani 1 1 d . . . . .
H39A H 0.451782 0.280367 0.455072 0.034 Uiso 1 1 calc R U . . .
H39B H 0.507576 0.215717 0.460879 0.034 Uiso 1 1 calc R U . . .
C40 C 0.5985(4) 0.3413(4) 0.4356(3) 0.0281(13) Uani 1 1 d . . . . .
C41 C 0.6832(5) 0.3241(5) 0.4296(3) 0.0354(15) Uani 1 1 d . . . . .
H41 H 0.675698 0.263119 0.430412 0.042 Uiso 1 1 calc R U . . .
C42 C 0.7762(5) 0.3923(5) 0.4226(3) 0.0378(16) Uani 1 1 d . . . . .
H42 H 0.831951 0.378548 0.419333 0.045 Uiso 1 1 calc R U . . .
C43 C 0.7882(4) 0.4829(4) 0.4202(3) 0.0325(14) Uani 1 1 d . . . . .
H43 H 0.851746 0.530487 0.414721 0.039 Uiso 1 1 calc R U . . .
C44 C 0.7054(4) 0.5019(4) 0.4260(3) 0.0289(13) Uani 1 1 d . . . . .
H44 H 0.712704 0.562847 0.425361 0.035 Uiso 1 1 calc R U . . .
C45 C 0.6128(4) 0.4316(4) 0.4327(2) 0.0238(12) Uani 1 1 d . . . . .
C46 C 0.5236(4) 0.5279(4) 0.4262(3) 0.0258(13) Uani 1 1 d . . . . .
H46 H 0.584380 0.578167 0.419639 0.031 Uiso 1 1 calc R U . . .
Zn2 Zn 0.28614(5) 0.23628(5) 0.05843(3) 0.02952(18) Uani 1 1 d . . . . .
Br2 Br 0.23296(4) 0.25346(4) -0.03902(3) 0.03077(16) Uani 1 1 d . . . . .
N5 N -0.0304(3) 0.0495(3) 0.0632(2) 0.0225(10) Uani 1 1 d . . . . .
H5A H 0.025360 0.093429 0.053956 0.027 Uiso 1 1 calc R U . . .
N6 N 0.2407(3) 0.2883(3) 0.1291(2) 0.0223(10) Uani 1 1 d . . . . .
N7 N 0.5834(3) 0.4409(3) 0.0228(2) 0.0225(10) Uani 1 1 d . . . . .
H7 H 0.525581 0.392585 0.023492 0.027 Uiso 1 1 calc R U . . .
N8 N 0.3768(3) 0.1733(3) 0.0807(2) 0.0221(10) Uani 1 1 d . . . . .
O3 O 0.1627(3) 0.1099(2) 0.05348(16) 0.0213(8) Uani 1 1 d . . . . .
O4 O 0.4110(3) 0.3634(3) 0.06388(17) 0.0255(9) Uani 1 1 d . . . . .
C51 C 0.1579(4) 0.0334(4) 0.0689(2) 0.0209(12) Uani 1 1 d . . . . .
C52 C 0.2434(4) 0.0169(4) 0.0801(2) 0.0232(12) Uani 1 1 d . . . . .
C53 C 0.2308(4) -0.0698(4) 0.0933(3) 0.0274(13) Uani 1 1 d . . . . .
H53 H 0.289096 -0.079414 0.100376 0.033 Uiso 1 1 calc R U . . .
C54 C 0.1364(5) -0.1431(4) 0.0967(3) 0.0320(14) Uani 1 1 d . . . . .
C55 C 0.0544(4) -0.1247(4) 0.0907(3) 0.0305(14) Uani 1 1 d . . . . .
H55 H -0.009816 -0.171616 0.095929 0.037 Uiso 1 1 calc R U . . .
C56 C 0.0613(4) -0.0391(4) 0.0771(2) 0.0241(12) Uani 1 1 d . . . . .
C57 C 0.1267(5) -0.2355(4) 0.1090(4) 0.0462(19) Uani 1 1 d . . . . .
H57A H 0.193272 -0.234696 0.111675 0.069 Uiso 1 1 calc R U . . .
H57B H 0.097402 -0.249896 0.145647 0.069 Uiso 1 1 calc R U . . .
H57C H 0.082984 -0.282294 0.077547 0.069 Uiso 1 1 calc R U . . .
C58 C -0.0264(4) -0.0256(4) 0.0750(2) 0.0246(12) Uani 1 1 d . . . . .
H58 H -0.086969 -0.074952 0.082794 0.029 Uiso 1 1 calc R U . . .
C59 C -0.1163(4) 0.0680(4) 0.0636(3) 0.0254(13) Uani 1 1 d . . . . .
C60 C -0.2092(4) -0.0018(4) 0.0704(3) 0.0261(13) Uani 1 1 d . . . . .
H60 H -0.216599 -0.062578 0.072432 0.031 Uiso 1 1 calc R U . . .
C61 C -0.2920(4) 0.0172(4) 0.0741(3) 0.0310(14) Uani 1 1 d . . . . .
H61 H -0.355299 -0.029977 0.080479 0.037 Uiso 1 1 calc R U . . .
C62 C -0.2820(5) 0.1048(4) 0.0685(3) 0.0315(14) Uani 1 1 d . . . . .
H62 H -0.338664 0.117605 0.069779 0.038 Uiso 1 1 calc R U . . .
C63 C -0.1888(5) 0.1736(4) 0.0610(3) 0.0323(14) Uani 1 1 d . . . . .
H63 H -0.182430 0.233650 0.057400 0.039 Uiso 1 1 calc R U . . .
C64 C -0.1035(4) 0.1574(4) 0.0587(3) 0.0264(13) Uani 1 1 d . . . . .
C65 C -0.0031(4) 0.2387(4) 0.0573(3) 0.0293(13) Uani 1 1 d . . . . .
H65A H -0.011097 0.281372 0.031795 0.035 Uiso 1 1 calc R U . . .
H65B H 0.044375 0.217200 0.040975 0.035 Uiso 1 1 calc R U . . .
C66 C 0.0408(4) 0.2903(4) 0.1191(3) 0.0263(13) Uani 1 1 d . . . . .
H66A H 0.102372 0.347433 0.116578 0.032 Uiso 1 1 calc R U . . .
H66B H -0.008808 0.307525 0.136758 0.032 Uiso 1 1 calc R U . . .
C67 C 0.0654(4) 0.2300(4) 0.1561(2) 0.0244(12) Uani 1 1 d . . . . .
C68 C -0.0084(4) 0.1684(4) 0.1867(3) 0.0301(14) Uani 1 1 d . . . . .
H68 H -0.070299 0.172262 0.188771 0.036 Uiso 1 1 calc R U . . .
C69 C 0.0064(5) 0.1024(4) 0.2136(3) 0.0330(15) Uani 1 1 d . . . . .
H69 H -0.045428 0.060398 0.233192 0.040 Uiso 1 1 calc R U . . .
C70 C 0.0969(5) 0.0975(4) 0.2121(2) 0.0296(14) Uani 1 1 d . . . . .
H70 H 0.106259 0.050693 0.229640 0.036 Uiso 1 1 calc R U . . .
C71 C 0.1736(5) 0.1596(4) 0.1855(2) 0.0283(13) Uani 1 1 d . . . . .
H71 H 0.236762 0.157506 0.185835 0.034 Uiso 1 1 calc R U . . .
C72 C 0.1571(4) 0.2262(4) 0.1577(2) 0.0227(12) Uani 1 1 d . . . . .
C73 C 0.2791(4) 0.3733(4) 0.1517(2) 0.0220(12) Uani 1 1 d . . . . .
H73 H 0.244751 0.387826 0.181198 0.026 Uiso 1 1 calc R U . . .
C74 C 0.4329(4) 0.4390(4) 0.0968(2) 0.0215(12) Uani 1 1 d . . . . .
C75 C 0.5263(4) 0.5185(4) 0.0938(2) 0.0215(12) Uani 1 1 d . . . . .
C76 C 0.5496(4) 0.6025(4) 0.1279(3) 0.0257(13) Uani 1 1 d . . . . .
H76 H 0.611111 0.654282 0.124496 0.031 Uiso 1 1 calc R U . . .
C77 C 0.4861(4) 0.6117(4) 0.1659(3) 0.0267(13) Uani 1 1 d . . . . .
C78 C 0.3961(4) 0.5346(4) 0.1698(2) 0.0242(12) Uani 1 1 d . . . . .
H78 H 0.351204 0.540365 0.195629 0.029 Uiso 1 1 calc R U . . .
C79 C 0.3683(4) 0.4485(4) 0.1370(3) 0.0247(12) Uani 1 1 d . . . . .
C80 C 0.5105(5) 0.7018(4) 0.2029(3) 0.0360(15) Uani 1 1 d . . . . .
H80A H 0.455671 0.693638 0.226861 0.054 Uiso 1 1 calc R U . . .
H80B H 0.573147 0.720382 0.227945 0.054 Uiso 1 1 calc R U . . .
H80C H 0.518528 0.749387 0.177737 0.054 Uiso 1 1 calc R U . . .
C81 C 0.5973(4) 0.5143(4) 0.0560(3) 0.0243(12) Uani 1 1 d . . . . .
H81 H 0.658049 0.568334 0.055284 0.029 Uiso 1 1 calc R U . . .
C82 C 0.6502(4) 0.4292(4) -0.0146(3) 0.0258(13) Uani 1 1 d . . . . .
C83 C 0.7453(4) 0.4999(4) -0.0170(3) 0.0296(14) Uani 1 1 d . . . . .
H83 H 0.765059 0.557514 0.005672 0.036 Uiso 1 1 calc R U . . .
C84 C 0.8117(4) 0.4869(4) -0.0522(3) 0.0316(14) Uani 1 1 d . . . . .
H84 H 0.877203 0.535005 -0.052990 0.038 Uiso 1 1 calc R U . . .
C85 C 0.7824(5) 0.4045(4) -0.0856(3) 0.0331(14) Uani 1 1 d . . . . .
H85 H 0.827411 0.395655 -0.110154 0.040 Uiso 1 1 calc R U . . .
C86 C 0.6869(4) 0.3337(4) -0.0839(3) 0.0293(13) Uani 1 1 d . . . . .
H86 H 0.667370 0.276922 -0.107515 0.035 Uiso 1 1 calc R U . . .
C87 C 0.6191(4) 0.3442(4) -0.0481(2) 0.0249(12) Uani 1 1 d . . . . .
C88 C 0.5194(4) 0.2620(4) -0.0458(3) 0.0283(13) Uani 1 1 d . . . . .
H88A H 0.494743 0.227808 -0.085033 0.034 Uiso 1 1 calc R U . . .
H88B H 0.469665 0.283679 -0.033439 0.034 Uiso 1 1 calc R U . . .
C89 C 0.5277(4) 0.1962(4) -0.0032(3) 0.0263(13) Uani 1 1 d . . . . .
H89A H 0.462378 0.140879 -0.005786 0.032 Uiso 1 1 calc R U . . .
H89B H 0.578923 0.176038 -0.014785 0.032 Uiso 1 1 calc R U . . .
C90 C 0.5560(4) 0.2415(4) 0.0588(2) 0.0222(12) Uani 1 1 d . . . . .
C91 C 0.6554(4) 0.2989(4) 0.0784(3) 0.0267(13) Uani 1 1 d . . . . .
H91 H 0.705840 0.305385 0.053330 0.032 Uiso 1 1 calc R U . . .
C92 C 0.6837(4) 0.3474(4) 0.1335(3) 0.0305(14) Uani 1 1 d . . . . .
H92 H 0.752396 0.386451 0.146088 0.037 Uiso 1 1 calc R U . . .
C93 C 0.6089(5) 0.3376(4) 0.1701(3) 0.0326(14) Uani 1 1 d . . . . .
H93 H 0.626675 0.371468 0.207626 0.039 Uiso 1 1 calc R U . . .
C94 C 0.5108(4) 0.2797(4) 0.1525(3) 0.0275(13) Uani 1 1 d . . . . .
H94 H 0.460752 0.272274 0.178025 0.033 Uiso 1 1 calc R U . . .
C95 C 0.4832(4) 0.2311(4) 0.0969(3) 0.0225(12) Uani 1 1 d . . . . .
C96 C 0.3464(4) 0.0880(4) 0.0866(2) 0.0239(12) Uani 1 1 d . . . . .
H96 H 0.397017 0.069010 0.096370 0.029 Uiso 1 1 calc R U . . .
Zn3 Zn 0.99022(6) 0.45985(6) 0.25361(4) 0.0437(2) Uani 1 1 d . . . . .
N9 N 0.8585(5) 0.3389(4) 0.2515(3) 0.0460(15) Uani 1 1 d . . . . .
C101 C 0.7862(6) 0.2724(5) 0.2447(3) 0.0463(18) Uani 1 1 d . . . . .
C102 C 0.6933(6) 0.1874(6) 0.2361(4) 0.070(3) Uani 1 1 d . . . . .
H10A H 0.671321 0.168757 0.273760 0.105 Uiso 1 1 calc R U . . .
H10B H 0.704939 0.139010 0.214448 0.105 Uiso 1 1 calc R U . . .
H10C H 0.641199 0.197269 0.214108 0.105 Uiso 1 1 calc R U . . .
Br3 Br 1.00198(6) 0.56304(6) 0.33631(4) 0.0608(3) Uani 1 1 d . . . . .
Br4 Br 1.12828(5) 0.42379(5) 0.26452(3) 0.03829(17) Uani 1 1 d . . . . .
Br5 Br 0.97137(5) 0.51017(6) 0.16268(4) 0.0529(2) Uani 1 1 d . . . . .
Zn4 Zn 0.42938(6) -0.03332(6) 0.24613(4) 0.0445(2) Uani 1 1 d . . . . .
N10 N 0.3230(5) -0.1675(5) 0.2513(3) 0.0510(16) Uani 1 1 d . . . . .
C103 C 0.2802(6) -0.2425(5) 0.2528(3) 0.051(2) Uani 1 1 d . . . . .
C104 C 0.2277(7) -0.3432(6) 0.2545(4) 0.075(3) Uani 1 1 d . . . . .
H10D H 0.230934 -0.375161 0.217563 0.112 Uiso 1 1 calc R U . . .
H10E H 0.157268 -0.360887 0.260795 0.112 Uiso 1 1 calc R U . . .
H10F H 0.260299 -0.360094 0.286107 0.112 Uiso 1 1 calc R U . . .
Br6 Br 0.34679(7) 0.05999(6) 0.23585(3) 0.0583(2) Uani 1 1 d . . . . .
Br7 Br 0.49646(6) -0.05678(5) 0.15908(4) 0.0518(2) Uani 1 1 d . . . . .
Br8 Br 0.53252(5) 0.00098(6) 0.33480(4) 0.0515(2) Uani 1 1 d . . . . .
N11 N 0.6775(8) 0.6437(8) 0.2940(6) 0.108(4) Uani 1 1 d . . . . .
C105 C 0.7191(9) 0.6264(8) 0.2548(9) 0.106(5) Uani 1 1 d . . . . .
C106 C 0.7758(12) 0.6120(10) 0.2103(10) 0.183(11) Uani 1 1 d . . . . .
H10G H 0.815074 0.670326 0.195338 0.274 Uiso 1 1 calc R U . . .
H10H H 0.729609 0.567262 0.178701 0.274 Uiso 1 1 calc R U . . .
H10I H 0.821263 0.588444 0.226403 0.274 Uiso 1 1 calc R U . . .
N12 N -0.1868(9) -0.1385(8) 0.2013(7) 0.120(4) Uani 1 1 d . . . . .
C107 C -0.2277(9) -0.1232(8) 0.2425(7) 0.095(4) Uani 1 1 d . . . . .
C108 C -0.2827(10) -0.1087(9) 0.2897(8) 0.152(8) Uani 1 1 d . . . . .
H10J H -0.327687 -0.083395 0.275336 0.228 Uiso 1 1 calc R U . . .
H10K H -0.234775 -0.065481 0.321245 0.228 Uiso 1 1 calc R U . . .
H10L H -0.322321 -0.167464 0.304076 0.228 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
Zn1 N3 2.061(5) . ?
Zn1 O1 2.078(4) . ?
Zn1 N1 2.081(5) . ?
Zn1 O2 2.085(4) . ?
Zn1 Br1 2.4344(9) . ?
N1 C8 1.274(7) . ?
N1 C9 1.456(7) . ?
N2 C23 1.309(7) . ?
N2 C22 1.414(7) . ?
N2 H2 0.8800 . ?
N3 C31 1.295(7) . ?
N3 C32 1.454(7) . ?
N4 C46 1.304(7) . ?
N4 C45 1.442(7) . ?
N4 H4 0.8800 . ?
O1 C1 1.296(7) . ?
O2 C24 1.295(7) . ?
C1 C6 1.424(8) . ?
C1 C2 1.438(8) . ?
C2 C46 1.406(8) . ?
C2 C3 1.409(8) . ?
C3 C4 1.378(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(8) . ?
C4 C7 1.511(9) . ?
C5 C6 1.395(8) . ?
C5 H5 0.9500 . ?
C6 C8 1.456(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 C14 1.390(8) . ?
C9 C10 1.401(8) . ?
C10 C11 1.377(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.500(8) . ?
C15 C16 1.553(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.501(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.399(8) . ?
C17 C22 1.400(8) . ?
C18 C19 1.399(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(8) . ?
C21 H21 0.9500 . ?
C23 C29 1.409(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.420(8) . ?
C24 C29 1.433(8) . ?
C25 C26 1.414(8) . ?
C25 C31 1.439(8) . ?
C26 C27 1.401(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(8) . ?
C27 C30 1.498(8) . ?
C28 C29 1.419(8) . ?
C28 H28 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C32 C33 1.396(9) . ?
C32 C37 1.398(8) . ?
C33 C34 1.397(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.402(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.495(9) . ?
C38 C39 1.557(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.507(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C45 1.396(8) . ?
C40 C41 1.410(8) . ?
C41 C42 1.375(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.410(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.400(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(8) . ?
C44 H44 0.9500 . ?
C46 H46 0.9500 . ?
Zn2 N6 2.062(5) . ?
Zn2 O3 2.066(4) . ?
Zn2 N8 2.079(5) . ?
Zn2 O4 2.082(4) . ?
Zn2 Br2 2.4384(9) . ?
N5 C58 1.298(7) . ?
N5 C59 1.429(7) . ?
N5 H5A 0.8800 . ?
N6 C73 1.293(7) . ?
N6 C72 1.457(7) . ?
N7 C81 1.295(7) . ?
N7 C82 1.414(7) . ?
N7 H7 0.8800 . ?
N8 C96 1.281(7) . ?
N8 C95 1.451(7) . ?
O3 C51 1.296(7) . ?
O4 C74 1.291(6) . ?
C51 C52 1.420(8) . ?
C51 C56 1.444(8) . ?
C52 C53 1.402(8) . ?
C52 C96 1.452(7) . ?
C53 C54 1.403(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.375(8) . ?
C54 C57 1.497(9) . ?
C55 C56 1.415(8) . ?
C55 H55 0.9500 . ?
C56 C58 1.407(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C59 C60 1.383(8) . ?
C59 C64 1.398(8) . ?
C60 C61 1.395(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.383(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.401(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.508(8) . ?
C65 C66 1.555(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.502(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.385(8) . ?
C67 C68 1.402(8) . ?
C68 C69 1.376(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.380(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.373(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.408(8) . ?
C71 H71 0.9500 . ?
C73 C79 1.443(8) . ?
C73 H73 0.9500 . ?
C74 C79 1.422(8) . ?
C74 C75 1.439(7) . ?
C75 C76 1.412(8) . ?
C75 C81 1.428(8) . ?
C76 C77 1.371(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.395(8) . ?
C77 C80 1.519(8) . ?
C78 C79 1.413(8) . ?
C78 H78 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81 0.9500 . ?
C82 C83 1.390(8) . ?
C82 C87 1.400(8) . ?
C83 C84 1.387(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.368(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.393(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.396(8) . ?
C86 H86 0.9500 . ?
C87 C88 1.511(8) . ?
C88 C89 1.556(9) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.512(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.384(8) . ?
C90 C95 1.398(8) . ?
C91 C92 1.388(9) . ?
C91 H91 0.9500 . ?
C92 C93 1.399(9) . ?
C92 H92 0.9500 . ?
C93 C94 1.362(8) . ?
C93 H93 0.9500 . ?
C94 C95 1.397(8) . ?
C94 H94 0.9500 . ?
C96 H96 0.9500 . ?
Zn3 N9 2.081(6) . ?
Zn3 Br4 2.3659(11) . ?
Zn3 Br5 2.3774(12) . ?
Zn3 Br3 2.3904(11) . ?
N9 C101 1.137(9) . ?
C101 C102 1.457(11) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
Zn4 N10 2.085(6) . ?
Zn4 Br6 2.3421(12) . ?
Zn4 Br8 2.3723(12) . ?
Zn4 Br7 2.3797(11) . ?
N10 C103 1.109(9) . ?
C103 C104 1.481(11) . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
N11 C105 1.208(18) . ?
C105 C106 1.44(2) . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
N12 C107 1.226(17) . ?
C107 C108 1.47(2) . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 O1 92.05(16) . . ?
N3 Zn1 N1 112.91(18) . . ?
O1 Zn1 N1 88.36(16) . . ?
N3 Zn1 O2 87.90(16) . . ?
O1 Zn1 O2 179.74(18) . . ?
N1 Zn1 O2 91.43(17) . . ?
N3 Zn1 Br1 120.16(14) . . ?
O1 Zn1 Br1 89.27(11) . . ?
N1 Zn1 Br1 126.93(13) . . ?
O2 Zn1 Br1 90.97(11) . . ?
C8 N1 C9 115.8(5) . . ?
C8 N1 Zn1 126.5(4) . . ?
C9 N1 Zn1 117.3(4) . . ?
C23 N2 C22 128.4(5) . . ?
C23 N2 H2 115.8 . . ?
C22 N2 H2 115.8 . . ?
C31 N3 C32 115.5(5) . . ?
C31 N3 Zn1 126.0(4) . . ?
C32 N3 Zn1 118.6(3) . . ?
C46 N4 C45 126.6(5) . . ?
C46 N4 H4 116.7 . . ?
C45 N4 H4 116.7 . . ?
C1 O1 Zn1 128.6(3) . . ?
C24 O2 Zn1 129.8(4) . . ?
O1 C1 C6 124.0(5) . . ?
O1 C1 C2 119.0(5) . . ?
C6 C1 C2 117.0(5) . . ?
C46 C2 C3 117.8(5) . . ?
C46 C2 C1 121.8(5) . . ?
C3 C2 C1 120.3(5) . . ?
C4 C3 C2 122.5(5) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 117.0(5) . . ?
C3 C4 C7 121.9(6) . . ?
C5 C4 C7 121.1(6) . . ?
C6 C5 C4 123.0(5) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C1 120.0(5) . . ?
C5 C6 C8 115.9(5) . . ?
C1 C6 C8 123.9(5) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 127.4(5) . . ?
N1 C8 H8 116.3 . . ?
C6 C8 H8 116.3 . . ?
C14 C9 C10 121.2(5) . . ?
C14 C9 N1 122.2(5) . . ?
C10 C9 N1 116.6(5) . . ?
C11 C10 C9 119.8(6) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.8(6) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 121.6(6) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C9 C14 C13 117.4(5) . . ?
C9 C14 C15 122.3(5) . . ?
C13 C14 C15 120.2(5) . . ?
C14 C15 C16 111.8(5) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 112.9(5) . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C22 117.0(6) . . ?
C18 C17 C16 118.1(5) . . ?
C22 C17 C16 124.8(5) . . ?
C17 C18 C19 122.4(6) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 119.1(6) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0(6) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 121.4(5) . . ?
C21 C22 N2 120.4(5) . . ?
C17 C22 N2 118.1(5) . . ?
N2 C23 C29 123.5(5) . . ?
N2 C23 H23 118.3 . . ?
C29 C23 H23 118.3 . . ?
O2 C24 C25 123.1(5) . . ?
O2 C24 C29 119.7(5) . . ?
C25 C24 C29 117.2(5) . . ?
C26 C25 C24 120.0(5) . . ?
C26 C25 C31 115.4(5) . . ?
C24 C25 C31 124.4(5) . . ?
C27 C26 C25 122.6(5) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C28 C27 C26 117.6(5) . . ?
C28 C27 C30 122.6(5) . . ?
C26 C27 C30 119.7(5) . . ?
C27 C28 C29 122.1(5) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C23 C29 C28 118.1(5) . . ?
C23 C29 C24 121.5(5) . . ?
C28 C29 C24 120.4(5) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C25 127.6(5) . . ?
N3 C31 H31 116.2 . . ?
C25 C31 H31 116.2 . . ?
C33 C32 C37 122.0(5) . . ?
C33 C32 N3 115.8(5) . . ?
C37 C32 N3 122.2(5) . . ?
C32 C33 C34 119.6(6) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 119.2(6) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C36 C35 C34 120.4(6) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 122.4(6) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C32 C37 C36 116.3(6) . . ?
C32 C37 C38 122.3(5) . . ?
C36 C37 C38 121.1(5) . . ?
C37 C38 C39 110.5(5) . . ?
C37 C38 H38A 109.6 . . ?
C39 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
C39 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C38 111.1(5) . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C45 C40 C41 116.6(5) . . ?
C45 C40 C39 125.4(5) . . ?
C41 C40 C39 117.6(5) . . ?
C42 C41 C40 122.4(6) . . ?
C42 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
C41 C42 C43 119.5(6) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 119.3(6) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C45 C44 C43 119.7(6) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C40 122.5(5) . . ?
C44 C45 N4 119.2(5) . . ?
C40 C45 N4 118.3(5) . . ?
N4 C46 C2 124.0(5) . . ?
N4 C46 H46 118.0 . . ?
C2 C46 H46 118.0 . . ?
N6 Zn2 O3 92.20(16) . . ?
N6 Zn2 N8 113.39(18) . . ?
O3 Zn2 N8 88.58(16) . . ?
N6 Zn2 O4 87.72(16) . . ?
O3 Zn2 O4 179.63(17) . . ?
N8 Zn2 O4 91.12(17) . . ?
N6 Zn2 Br2 119.63(13) . . ?
O3 Zn2 Br2 89.71(11) . . ?
N8 Zn2 Br2 126.98(13) . . ?
O4 Zn2 Br2 90.65(12) . . ?
C58 N5 C59 126.5(5) . . ?
C58 N5 H5A 116.7 . . ?
C59 N5 H5A 116.7 . . ?
C73 N6 C72 114.3(5) . . ?
C73 N6 Zn2 126.3(4) . . ?
C72 N6 Zn2 119.3(3) . . ?
C81 N7 C82 127.8(5) . . ?
C81 N7 H7 116.1 . . ?
C82 N7 H7 116.1 . . ?
C96 N8 C95 115.7(5) . . ?
C96 N8 Zn2 125.9(4) . . ?
C95 N8 Zn2 118.1(3) . . ?
C51 O3 Zn2 128.9(3) . . ?
C74 O4 Zn2 130.2(4) . . ?
O3 C51 C52 123.7(5) . . ?
O3 C51 C56 119.2(5) . . ?
C52 C51 C56 117.1(5) . . ?
C53 C52 C51 119.8(5) . . ?
C53 C52 C96 115.6(5) . . ?
C51 C52 C96 124.1(5) . . ?
C52 C53 C54 123.3(5) . . ?
C52 C53 H53 118.3 . . ?
C54 C53 H53 118.3 . . ?
C55 C54 C53 116.7(5) . . ?
C55 C54 C57 121.9(6) . . ?
C53 C54 C57 121.3(6) . . ?
C54 C55 C56 122.9(5) . . ?
C54 C55 H55 118.5 . . ?
C56 C55 H55 118.5 . . ?
C58 C56 C55 118.4(5) . . ?
C58 C56 C51 121.8(5) . . ?
C55 C56 C51 119.7(5) . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N5 C58 C56 124.6(5) . . ?
N5 C58 H58 117.7 . . ?
C56 C58 H58 117.7 . . ?
C60 C59 C64 121.5(5) . . ?
C60 C59 N5 119.7(5) . . ?
C64 C59 N5 118.8(5) . . ?
C59 C60 C61 119.8(6) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C62 C61 C60 120.0(6) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C63 C62 C61 119.5(6) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C62 C63 C64 122.0(6) . . ?
C62 C63 H63 119.0 . . ?
C64 C63 H63 119.0 . . ?
C59 C64 C63 117.2(5) . . ?
C59 C64 C65 124.3(5) . . ?
C63 C64 C65 118.2(5) . . ?
C64 C65 C66 111.1(5) . . ?
C64 C65 H65A 109.4 . . ?
C66 C65 H65A 109.4 . . ?
C64 C65 H65B 109.4 . . ?
C66 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C67 C66 C65 110.0(5) . . ?
C67 C66 H66A 109.7 . . ?
C65 C66 H66A 109.7 . . ?
C67 C66 H66B 109.7 . . ?
C65 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
C72 C67 C68 117.1(6) . . ?
C72 C67 C66 122.4(5) . . ?
C68 C67 C66 120.2(5) . . ?
C69 C68 C67 121.7(6) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C68 C69 C70 119.7(6) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C71 C70 C69 120.8(6) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C70 C71 C72 118.8(6) . . ?
C70 C71 H71 120.6 . . ?
C72 C71 H71 120.6 . . ?
C67 C72 C71 121.7(5) . . ?
C67 C72 N6 122.4(5) . . ?
C71 C72 N6 115.9(5) . . ?
N6 C73 C79 127.2(5) . . ?
N6 C73 H73 116.4 . . ?
C79 C73 H73 116.4 . . ?
O4 C74 C79 122.9(5) . . ?
O4 C74 C75 120.1(5) . . ?
C79 C74 C75 116.9(5) . . ?
C76 C75 C81 118.5(5) . . ?
C76 C75 C74 120.7(5) . . ?
C81 C75 C74 120.8(5) . . ?
C77 C76 C75 122.1(5) . . ?
C77 C76 H76 119.0 . . ?
C75 C76 H76 119.0 . . ?
C76 C77 C78 117.6(5) . . ?
C76 C77 C80 122.5(5) . . ?
C78 C77 C80 119.9(5) . . ?
C77 C78 C79 123.2(5) . . ?
C77 C78 H78 118.4 . . ?
C79 C78 H78 118.4 . . ?
C78 C79 C74 119.4(5) . . ?
C78 C79 C73 115.9(5) . . ?
C74 C79 C73 124.4(5) . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N7 C81 C75 123.6(5) . . ?
N7 C81 H81 118.2 . . ?
C75 C81 H81 118.2 . . ?
C83 C82 C87 120.7(5) . . ?
C83 C82 N7 120.8(5) . . ?
C87 C82 N7 118.5(5) . . ?
C84 C83 C82 120.5(6) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C85 C84 C83 119.7(6) . . ?
C85 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
C84 C85 C86 120.1(6) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C85 C86 C87 121.4(6) . . ?
C85 C86 H86 119.3 . . ?
C87 C86 H86 119.3 . . ?
C86 C87 C82 117.5(5) . . ?
C86 C87 C88 118.2(5) . . ?
C82 C87 C88 124.2(5) . . ?
C87 C88 C89 112.2(5) . . ?
C87 C88 H88A 109.2 . . ?
C89 C88 H88A 109.2 . . ?
C87 C88 H88B 109.2 . . ?
C89 C88 H88B 109.2 . . ?
H88A C88 H88B 107.9 . . ?
C90 C89 C88 112.1(5) . . ?
C90 C89 H89A 109.2 . . ?
C88 C89 H89A 109.2 . . ?
C90 C89 H89B 109.2 . . ?
C88 C89 H89B 109.2 . . ?
H89A C89 H89B 107.9 . . ?
C91 C90 C95 118.0(5) . . ?
C91 C90 C89 120.3(5) . . ?
C95 C90 C89 121.6(5) . . ?
C90 C91 C92 122.1(5) . . ?
C90 C91 H91 118.9 . . ?
C92 C91 H91 118.9 . . ?
C91 C92 C93 118.6(5) . . ?
C91 C92 H92 120.7 . . ?
C93 C92 H92 120.7 . . ?
C94 C93 C92 120.5(6) . . ?
C94 C93 H93 119.8 . . ?
C92 C93 H93 119.8 . . ?
C93 C94 C95 120.3(5) . . ?
C93 C94 H94 119.8 . . ?
C95 C94 H94 119.8 . . ?
C94 C95 C90 120.4(5) . . ?
C94 C95 N8 116.9(5) . . ?
C90 C95 N8 122.6(5) . . ?
N8 C96 C52 127.5(5) . . ?
N8 C96 H96 116.2 . . ?
C52 C96 H96 116.2 . . ?
N9 Zn3 Br4 108.23(17) . . ?
N9 Zn3 Br5 102.64(17) . . ?
Br4 Zn3 Br5 113.67(4) . . ?
N9 Zn3 Br3 109.12(18) . . ?
Br4 Zn3 Br3 107.88(4) . . ?
Br5 Zn3 Br3 114.95(5) . . ?
C101 N9 Zn3 173.4(6) . . ?
N9 C101 C102 179.7(9) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N10 Zn4 Br6 109.1(2) . . ?
N10 Zn4 Br8 101.80(18) . . ?
Br6 Zn4 Br8 114.67(5) . . ?
N10 Zn4 Br7 99.96(18) . . ?
Br6 Zn4 Br7 111.42(5) . . ?
Br8 Zn4 Br7 117.93(4) . . ?
C103 N10 Zn4 167.7(7) . . ?
N10 C103 C104 177.2(10) . . ?
C103 C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C103 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
N11 C105 C106 175.4(13) . . ?
C105 C106 H10G 109.5 . . ?
C105 C106 H10H 109.5 . . ?
H10G C106 H10H 109.5 . . ?
C105 C106 H10I 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
N12 C107 C108 176.4(13) . . ?
C107 C108 H10J 109.5 . . ?
C107 C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C107 C108 H10L 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?

_refine_diff_density_max         2.182
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.156


_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_3tBu
_database_code_depnum_ccdc_archive 'CCDC 1921191'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-08-27 downloaded from the CCDC.
;


_vrf_PLAT077_3tBu                
;
RESPONSE: There are some small channels in the structure 
within which MeOH resides. There is a reasonable fit to the 
electron denisty in these pockets with 0.5MeOH per 
formula unit.    
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C52 H52 Br N4 O2 Zn, C2 H3 Br3 N Zn, 0.125(C2 O2)
;
_chemical_formula_sum            'C54.25 H55 Br4 N5 O2.25 Zn2'
_chemical_formula_weight         1263.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   10.75900(10)
_cell_length_b                   12.2903(2)
_cell_length_c                   21.8932(3)
_cell_angle_alpha                84.0830(10)
_cell_angle_beta                 88.4630(10)
_cell_angle_gamma                66.072(2)
_cell_volume                     2631.71(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45038
_cell_measurement_theta_min      70.313
_cell_measurement_theta_max      3.9540

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_F_000             1267
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    5.034
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69517
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  
;
Rigaku 007HF equipped with Varimax confocal mirrors and an 
AFC11 goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            56562
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.955
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             9509
_reflns_number_gt                9365
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+3.5180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9509
_refine_ls_number_parameters     621
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.069
_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
C1 C 0.5821(2) 0.4975(2) 0.37706(11) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.6806(3) 0.4412(2) 0.42551(11) 0.0237(5) Uani 1 1 d . . . . .
C3 C 0.7907(3) 0.3299(2) 0.41967(12) 0.0283(6) Uani 1 1 d . . . . .
H3 H 0.854193 0.294577 0.452820 0.034 Uiso 1 1 calc R U . . .
C4 C 0.8094(3) 0.2706(2) 0.36770(12) 0.0274(5) Uani 1 1 d . . . . .
C5 C 0.7125(3) 0.3268(2) 0.32048(12) 0.0258(5) Uani 1 1 d . . . . .
H5 H 0.722759 0.287999 0.284169 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6014(2) 0.4366(2) 0.32340(11) 0.0222(5) Uani 1 1 d . . . . .
C7 C 0.9321(3) 0.1534(3) 0.35859(13) 0.0343(6) Uani 1 1 d . . . . .
C8 C 1.0320(3) 0.1838(3) 0.31598(17) 0.0501(8) Uani 1 1 d . . . . .
H8A H 0.988356 0.218412 0.275732 0.075 Uiso 1 1 calc R U . . .
H8B H 1.113318 0.110747 0.311150 0.075 Uiso 1 1 calc R U . . .
H8C H 1.057885 0.241597 0.333894 0.075 Uiso 1 1 calc R U . . .
C9 C 1.0040(4) 0.0912(3) 0.41973(16) 0.0610(11) Uani 1 1 d . . . . .
H9A H 1.046553 0.139420 0.435991 0.092 Uiso 1 1 calc R U . . .
H9B H 1.073888 0.012088 0.413314 0.092 Uiso 1 1 calc R U . . .
H9C H 0.937497 0.082270 0.449072 0.092 Uiso 1 1 calc R U . . .
C10 C 0.8892(4) 0.0665(3) 0.3287(2) 0.0564(10) Uani 1 1 d . . . . .
H10A H 0.820979 0.050348 0.354158 0.085 Uiso 1 1 calc R U . . .
H10B H 0.968717 -0.008547 0.325153 0.085 Uiso 1 1 calc R U . . .
H10C H 0.850288 0.102007 0.287796 0.085 Uiso 1 1 calc R U . . .
C11 C 0.5161(2) 0.4833(2) 0.26830(11) 0.0225(5) Uani 1 1 d . . . . .
H11 H 0.540827 0.434985 0.235107 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3540(2) 0.6130(2) 0.19755(11) 0.0206(5) Uani 1 1 d . . . . .
C13 C 0.3961(2) 0.6869(2) 0.15764(11) 0.0238(5) Uani 1 1 d . . . . .
H13 H 0.462623 0.712122 0.170986 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3419(3) 0.7239(2) 0.09872(11) 0.0263(5) Uani 1 1 d . . . . .
H14 H 0.370787 0.774445 0.071732 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2451(3) 0.6866(2) 0.07930(12) 0.0282(5) Uani 1 1 d . . . . .
H15 H 0.206659 0.712279 0.039081 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2047(3) 0.6117(2) 0.11884(12) 0.0271(5) Uani 1 1 d . . . . .
H16 H 0.139351 0.585834 0.104858 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2575(2) 0.5732(2) 0.17879(11) 0.0225(5) Uani 1 1 d . . . . .
C18 C 0.2075(3) 0.4956(2) 0.22119(12) 0.0253(5) Uani 1 1 d . . . . .
H18A H 0.281869 0.443936 0.250249 0.030 Uiso 1 1 calc R U . . .
H18B H 0.184427 0.442870 0.196641 0.030 Uiso 1 1 calc R U . . .
C19 C 0.0817(2) 0.5677(2) 0.25813(11) 0.0231(5) Uani 1 1 d . . . . .
H19A H 0.065351 0.512413 0.290291 0.028 Uiso 1 1 calc R U . . .
H19B H 0.101391 0.626868 0.278958 0.028 Uiso 1 1 calc DR U . . .
C20 C -0.0462(2) 0.6328(2) 0.21916(11) 0.0215(5) Uani 1 1 d . . . . .
C21 C -0.1249(3) 0.5711(2) 0.20568(12) 0.0247(5) Uani 1 1 d . . . . .
H21 H -0.096771 0.489622 0.221523 0.030 Uiso 1 1 calc R U . . .
C22 C -0.2421(3) 0.6250(2) 0.17004(12) 0.0261(5) Uani 1 1 d . . . . .
H22 H -0.292397 0.580368 0.161069 0.031 Uiso 1 1 calc R U . . .
C23 C -0.2866(3) 0.7453(2) 0.14719(12) 0.0268(5) Uani 1 1 d . . . . .
H23 H -0.368094 0.783038 0.123320 0.032 Uiso 1 1 calc R U . . .
C24 C -0.2114(3) 0.8091(2) 0.15949(12) 0.0257(5) Uani 1 1 d . . . . .
H24 H -0.241363 0.891042 0.144347 0.031 Uiso 1 1 calc R U . . .
C25 C -0.0912(2) 0.7525(2) 0.19425(11) 0.0227(5) Uani 1 1 d . . . . .
C26 C 0.0003(2) 0.9006(2) 0.16419(12) 0.0234(5) Uani 1 1 d . . . . .
H26 H -0.058960 0.928284 0.129287 0.028 Uiso 1 1 calc R U . . .
C27 C 0.1929(2) 0.9078(2) 0.22021(11) 0.0201(5) Uani 1 1 d . . . . .
C28 C 0.0952(2) 0.9519(2) 0.17103(11) 0.0211(5) Uani 1 1 d . . . . .
C29 C 0.0995(2) 1.0381(2) 0.12428(11) 0.0221(5) Uani 1 1 d . . . . .
H29 H 0.032995 1.065310 0.092169 0.026 Uiso 1 1 calc R U . . .
C30 C 0.1973(2) 1.0843(2) 0.12354(11) 0.0209(5) Uani 1 1 d . . . . .
C31 C 0.2938(2) 1.0401(2) 0.17183(11) 0.0216(5) Uani 1 1 d . . . . .
H31 H 0.362078 1.070481 0.172377 0.026 Uiso 1 1 calc R U . . .
C32 C 0.2952(2) 0.9537(2) 0.21926(11) 0.0208(5) Uani 1 1 d . . . . .
C33 C 0.2037(2) 1.1801(2) 0.07411(11) 0.0224(5) Uani 1 1 d . . . . .
C34 C 0.3432(3) 1.1323(2) 0.04313(12) 0.0276(5) Uani 1 1 d . . . . .
H34A H 0.414985 1.115793 0.073758 0.041 Uiso 1 1 calc R U . . .
H34B H 0.346316 1.192235 0.010658 0.041 Uiso 1 1 calc R U . . .
H34C H 0.357013 1.058398 0.025255 0.041 Uiso 1 1 calc R U . . .
C35 C 0.1840(3) 1.2921(2) 0.10532(12) 0.0277(5) Uani 1 1 d . . . . .
H35A H 0.096303 1.320482 0.125998 0.041 Uiso 1 1 calc R U . . .
H35B H 0.185885 1.354863 0.074314 0.041 Uiso 1 1 calc R U . . .
H35C H 0.257426 1.272359 0.135570 0.041 Uiso 1 1 calc R U . . .
C36 C 0.0916(3) 1.2146(2) 0.02496(12) 0.0265(5) Uani 1 1 d . . . . .
H36A H 0.101838 1.143694 0.005008 0.040 Uiso 1 1 calc R U . . .
H36B H 0.098937 1.275491 -0.005781 0.040 Uiso 1 1 calc R U . . .
H36C H 0.002395 1.246683 0.044244 0.040 Uiso 1 1 calc R U . . .
C37 C 0.4029(2) 0.9161(2) 0.26497(11) 0.0226(5) Uani 1 1 d . . . . .
H37 H 0.463161 0.955252 0.260690 0.027 Uiso 1 1 calc R U . . .
C38 C 0.5450(2) 0.8158(2) 0.34796(11) 0.0239(5) Uani 1 1 d . . . . .
C39 C 0.6730(3) 0.7597(3) 0.32365(13) 0.0411(7) Uani 1 1 d . . . . .
H39 H 0.681734 0.733203 0.283881 0.049 Uiso 1 1 calc R U . . .
C40 C 0.7883(3) 0.7422(4) 0.35704(15) 0.0514(9) Uani 1 1 d . . . . .
H40 H 0.875756 0.703497 0.340206 0.062 Uiso 1 1 calc R U . . .
C41 C 0.7761(3) 0.7810(3) 0.41485(13) 0.0378(7) Uani 1 1 d . . . . .
H41 H 0.854864 0.769766 0.437783 0.045 Uiso 1 1 calc R U . . .
C42 C 0.6490(3) 0.8358(2) 0.43877(12) 0.0264(5) Uani 1 1 d . . . . .
H42 H 0.641199 0.862615 0.478440 0.032 Uiso 1 1 calc R U . . .
C43 C 0.5305(3) 0.8535(2) 0.40652(11) 0.0230(5) Uani 1 1 d . . . . .
C44 C 0.3934(3) 0.9146(2) 0.43515(12) 0.0274(5) Uani 1 1 d . . . . .
H44A H 0.322617 0.943957 0.402326 0.033 Uiso 1 1 calc R U . . .
H44B H 0.391936 0.985036 0.453889 0.033 Uiso 1 1 calc R U . . .
C45 C 0.3569(3) 0.8334(2) 0.48489(12) 0.0293(6) Uani 1 1 d . . . . .
H45A H 0.266666 0.880472 0.501638 0.035 Uiso 1 1 calc R U . . .
H45B H 0.349982 0.766706 0.465490 0.035 Uiso 1 1 calc DR U . . .
C46 C 0.4594(3) 0.7825(2) 0.53694(12) 0.0281(5) Uani 1 1 d . . . . .
C47 C 0.4518(3) 0.8520(3) 0.58467(13) 0.0346(6) Uani 1 1 d . . . . .
H47 H 0.377338 0.927495 0.585415 0.042 Uiso 1 1 calc R U . . .
C48 C 0.5499(4) 0.8136(3) 0.63092(13) 0.0391(7) Uani 1 1 d . . . . .
H48 H 0.543707 0.863372 0.662323 0.047 Uiso 1 1 calc R U . . .
C49 C 0.6565(4) 0.7030(3) 0.63123(13) 0.0390(7) Uani 1 1 d . . . . .
H49 H 0.724046 0.676819 0.662838 0.047 Uiso 1 1 calc R U . . .
C50 C 0.6657(3) 0.6299(3) 0.58588(13) 0.0351(6) Uani 1 1 d . . . . .
H50 H 0.737908 0.552704 0.586877 0.042 Uiso 1 1 calc R U . . .
C51 C 0.5686(3) 0.6702(2) 0.53873(12) 0.0282(5) Uani 1 1 d . . . . .
C52 C 0.6744(3) 0.4972(2) 0.47975(12) 0.0259(5) Uani 1 1 d . . . . .
H52 H 0.742269 0.456737 0.510722 0.031 Uiso 1 1 calc R U . . .
C61 C 0.4219(3) 0.4031(2) 0.02728(12) 0.0284(5) Uani 1 1 d . . . . .
C62 C 0.3258(3) 0.4583(3) -0.02363(13) 0.0367(6) Uani 1 1 d . . . . .
H62A H 0.372394 0.478610 -0.059172 0.055 Uiso 1 1 calc R U . . .
H62B H 0.252067 0.531158 -0.011704 0.055 Uiso 1 1 calc R U . . .
H62C H 0.287942 0.402255 -0.034378 0.055 Uiso 1 1 calc R U . . .
N1 N 0.4105(2) 0.58337(18) 0.25952(9) 0.0204(4) Uani 1 1 d . . . . .
N2 N -0.0098(2) 0.81662(18) 0.20367(10) 0.0219(4) Uani 1 1 d D . . . .
H2 H 0.046(3) 0.7966(17) 0.2366(12) 0.026 Uiso 1 1 d D U . . .
N3 N 0.4266(2) 0.83492(18) 0.31117(9) 0.0219(4) Uani 1 1 d . . . . .
N4 N 0.5803(2) 0.60122(19) 0.48913(10) 0.0252(4) Uani 1 1 d D . . . .
H4 H 0.528(2) 0.624(2) 0.4613(14) 0.030 Uiso 1 1 d D U . . .
N5 N 0.4993(2) 0.3583(2) 0.06636(11) 0.0304(5) Uani 1 1 d . . . . .
O1 O 0.48143(18) 0.59882(15) 0.38363(8) 0.0260(4) Uani 1 1 d . . . . .
O2 O 0.18727(16) 0.82814(14) 0.26235(8) 0.0213(3) Uani 1 1 d . . . . .
Zn1 Zn 0.33324(3) 0.71225(3) 0.32279(2) 0.02017(8) Uani 1 1 d . . . . .
Zn2 Zn 0.65600(3) 0.22785(3) 0.12243(2) 0.02343(8) Uani 1 1 d . . . . .
Br1 Br 0.15008(2) 0.71961(2) 0.39343(2) 0.02509(7) Uani 1 1 d . . . . .
Br2 Br 0.74967(3) 0.08884(2) 0.04861(2) 0.02769(8) Uani 1 1 d . . . . .
Br3 Br 0.55022(3) 0.16921(3) 0.20771(2) 0.03864(9) Uani 1 1 d . . . . .
Br5 Br 0.79905(3) 0.31909(2) 0.15122(2) 0.02593(7) Uani 1 1 d . . . . .
O1M O 0.9936(10) 0.5209(9) 0.5288(4) 0.095(3) Uiso 0.25 1 d . . P . .
C1M C 0.9936(10) 0.5209(9) 0.5288(4) 0.095(3) Uiso 0.25 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.296(3) . ?
C1 C6 1.423(3) . ?
C1 C2 1.428(3) . ?
C2 C3 1.416(4) . ?
C2 C52 1.420(4) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(4) . ?
C4 C7 1.536(3) . ?
C5 C6 1.400(3) . ?
C5 H5 0.9500 . ?
C6 C11 1.454(3) . ?
C7 C9 1.530(4) . ?
C7 C10 1.530(5) . ?
C7 C8 1.538(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N1 1.292(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(4) . ?
C12 C17 1.402(3) . ?
C12 N1 1.451(3) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.506(4) . ?
C18 C19 1.545(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.514(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.399(3) . ?
C20 C25 1.402(3) . ?
C21 C22 1.381(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(3) . ?
C24 H24 0.9500 . ?
C25 N2 1.427(3) . ?
C26 N2 1.313(3) . ?
C26 C28 1.419(3) . ?
C26 H26 0.9500 . ?
C27 O2 1.293(3) . ?
C27 C32 1.425(3) . ?
C27 C28 1.427(3) . ?
C28 C29 1.409(3) . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.405(3) . ?
C30 C33 1.536(3) . ?
C31 C32 1.402(3) . ?
C31 H31 0.9500 . ?
C32 C37 1.445(3) . ?
C33 C36 1.534(3) . ?
C33 C35 1.535(3) . ?
C33 C34 1.539(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N3 1.297(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(4) . ?
C38 C43 1.391(3) . ?
C38 N3 1.449(3) . ?
C39 C40 1.385(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.402(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.510(4) . ?
C44 C45 1.552(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.506(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.397(4) . ?
C46 C51 1.400(4) . ?
C47 C48 1.385(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.377(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.392(4) . ?
C50 H50 0.9500 . ?
C51 N4 1.418(3) . ?
C52 N4 1.302(3) . ?
C52 H52 0.9500 . ?
C61 N5 1.139(4) . ?
C61 C62 1.452(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N1 Zn1 2.107(2) . ?
N2 H2 0.90(3) . ?
N3 Zn1 2.117(2) . ?
N4 H4 0.79(3) . ?
N5 Zn2 2.105(2) . ?
O1 Zn1 2.0464(17) . ?
O2 Zn1 2.0383(16) . ?
Zn1 Br1 2.4502(4) . ?
Zn2 Br3 2.3610(4) . ?
Zn2 Br5 2.3710(4) . ?
Zn2 Br2 2.3730(4) . ?
O1M O1M 1.392(18) 2_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 123.5(2) . . ?
O1 C1 C2 119.7(2) . . ?
C6 C1 C2 116.7(2) . . ?
C3 C2 C52 118.0(2) . . ?
C3 C2 C1 120.8(2) . . ?
C52 C2 C1 121.2(2) . . ?
C4 C3 C2 122.6(2) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 116.1(2) . . ?
C3 C4 C7 123.7(2) . . ?
C5 C4 C7 120.1(2) . . ?
C6 C5 C4 124.1(2) . . ?
C6 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C11 115.8(2) . . ?
C1 C6 C11 124.4(2) . . ?
C9 C7 C10 108.3(3) . . ?
C9 C7 C4 111.3(2) . . ?
C10 C7 C4 111.4(2) . . ?
C9 C7 C8 109.2(3) . . ?
C10 C7 C8 108.6(3) . . ?
C4 C7 C8 108.0(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C6 127.2(2) . . ?
N1 C11 H11 116.4 . . ?
C6 C11 H11 116.4 . . ?
C13 C12 C17 120.9(2) . . ?
C13 C12 N1 117.1(2) . . ?
C17 C12 N1 121.9(2) . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 121.9(2) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C12 117.3(2) . . ?
C16 C17 C18 120.4(2) . . ?
C12 C17 C18 122.3(2) . . ?
C17 C18 C19 113.4(2) . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 113.6(2) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C25 116.9(2) . . ?
C21 C20 C19 119.1(2) . . ?
C25 C20 C19 124.0(2) . . ?
C22 C21 C20 122.0(2) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C22 C23 120.0(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.7(2) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.7(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C20 121.8(2) . . ?
C24 C25 N2 119.5(2) . . ?
C20 C25 N2 118.8(2) . . ?
N2 C26 C28 123.3(2) . . ?
N2 C26 H26 118.3 . . ?
C28 C26 H26 118.3 . . ?
O2 C27 C32 123.1(2) . . ?
O2 C27 C28 119.9(2) . . ?
C32 C27 C28 117.0(2) . . ?
C29 C28 C26 117.9(2) . . ?
C29 C28 C27 121.1(2) . . ?
C26 C28 C27 120.6(2) . . ?
C30 C29 C28 122.2(2) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C29 C30 C31 116.5(2) . . ?
C29 C30 C33 123.8(2) . . ?
C31 C30 C33 119.8(2) . . ?
C32 C31 C30 123.8(2) . . ?
C32 C31 H31 118.1 . . ?
C30 C31 H31 118.1 . . ?
C31 C32 C27 119.4(2) . . ?
C31 C32 C37 117.0(2) . . ?
C27 C32 C37 123.6(2) . . ?
C36 C33 C35 108.4(2) . . ?
C36 C33 C30 111.7(2) . . ?
C35 C33 C30 108.3(2) . . ?
C36 C33 C34 109.0(2) . . ?
C35 C33 C34 110.0(2) . . ?
C30 C33 C34 109.4(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C32 127.5(2) . . ?
N3 C37 H37 116.3 . . ?
C32 C37 H37 116.3 . . ?
C39 C38 C43 120.6(2) . . ?
C39 C38 N3 118.8(2) . . ?
C43 C38 N3 120.6(2) . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 119.3(3) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C41 C42 C43 122.1(2) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C38 C43 C42 117.6(2) . . ?
C38 C43 C44 122.6(2) . . ?
C42 C43 C44 119.7(2) . . ?
C43 C44 C45 114.2(2) . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44B 108.7 . . ?
C45 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C46 C45 C44 113.1(2) . . ?
C46 C45 H45A 109.0 . . ?
C44 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C44 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C47 C46 C51 117.2(3) . . ?
C47 C46 C45 119.3(3) . . ?
C51 C46 C45 123.4(2) . . ?
C48 C47 C46 121.7(3) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C49 C48 C47 119.7(3) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.4(3) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C51 119.5(3) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C50 C51 C46 121.4(2) . . ?
C50 C51 N4 121.0(3) . . ?
C46 C51 N4 117.5(2) . . ?
N4 C52 C2 123.2(2) . . ?
N4 C52 H52 118.4 . . ?
C2 C52 H52 118.4 . . ?
N5 C61 C62 178.5(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C11 N1 C12 115.1(2) . . ?
C11 N1 Zn1 125.67(16) . . ?
C12 N1 Zn1 118.76(14) . . ?
C26 N2 C25 124.6(2) . . ?
C26 N2 H2 114.3(14) . . ?
C25 N2 H2 120.9(14) . . ?
C37 N3 C38 114.1(2) . . ?
C37 N3 Zn1 124.26(17) . . ?
C38 N3 Zn1 120.31(15) . . ?
C52 N4 C51 128.6(2) . . ?
C52 N4 H4 109.0(16) . . ?
C51 N4 H4 122.3(17) . . ?
C61 N5 Zn2 161.4(2) . . ?
C1 O1 Zn1 130.90(15) . . ?
C27 O2 Zn1 130.16(15) . . ?
O2 Zn1 O1 178.70(7) . . ?
O2 Zn1 N1 92.65(7) . . ?
O1 Zn1 N1 88.05(7) . . ?
O2 Zn1 N3 86.56(7) . . ?
O1 Zn1 N3 92.17(8) . . ?
N1 Zn1 N3 110.37(8) . . ?
O2 Zn1 Br1 87.70(5) . . ?
O1 Zn1 Br1 92.86(5) . . ?
N1 Zn1 Br1 122.65(6) . . ?
N3 Zn1 Br1 126.86(6) . . ?
N5 Zn2 Br3 106.64(6) . . ?
N5 Zn2 Br5 106.92(6) . . ?
Br3 Zn2 Br5 112.291(16) . . ?
N5 Zn2 Br2 97.39(6) . . ?
Br3 Zn2 Br2 117.049(17) . . ?
Br5 Zn2 Br2 114.567(16) . . ?

_refine_diff_density_max         1.483
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_1Me
_database_code_depnum_ccdc_archive 'CCDC 1921189'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-08-27 downloaded from the CCDC.
;

_vrf_PLAT341_1Me                 
;
RESPONSE: Crystals were examined using a rotating anode source
at the UK National Crystallography Service. They were weakly scattering. 
The crystals were plates that grew together as stacks. They have 
a tendency to decay rapidly when removed from the schlenk tube. 
The crystal examined was not particularly good but was the best
one obtained from protracted examination of crystals from two 
different batches of samples. The structure confirms the chemical 
connectivity unequivocably.      
;


_vrf_PLAT082_1Me                 
;
RESPONSE: Crystals were examined using a rotating anode source
at the UK National Crystallography Service. They were weakly scattering. 
The crystals were plates that grew together as stacks. They have 
a tendency to decay rapidly when removed from the schlenk tube. 
The crystal examined was not particularly good but was the best
one obtained from protracted examination of crystals from two 
different batches of samples. The structure confirms the chemical 
connectivity unequivocably.     
;

_vrf_PLAT084_1Me                 
;
RESPONSE: Crystals were examined using a rotating anode source
at the UK National Crystallography Service. They were weakly scattering. 
The crystals were plates that grew together as stacks. They have 
a tendency to decay rapidly when removed from the schlenk tube. 
The crystal examined was not particularly good but was the best
one obtained from protracted examination of crystals from two 
different batches of samples. The structure confirms the chemical 
connectivity unequivocably.     
;

_vrf_PLAT202_1Me                 
;
RESPONSE: Small scale disorder and some poorly located solvent
molecules were modelled using atoms with isotropic displacement
parameters.     
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;  
 C46 H40 Br Co N4 O2, C2 H3 Br3 Co N, 4(C2 H3 N) 
;
_chemical_formula_sum            'C56 H55 Br4 Co2 N9 O2'
_chemical_formula_weight         1323.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   28.9470(7)
_cell_length_b                   14.9123(3)
_cell_length_c                   28.7611(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.451(3)
_cell_angle_gamma                90
_cell_volume                     11632.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11548
_cell_measurement_theta_min      3.2490
_cell_measurement_theta_max      69.5170

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             5312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    8.062
_shelx_estimated_absorpt_T_min   0.382
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'Rigaku, HyPix 6000'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            47742
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.259
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             10488
_reflns_number_gt                7221
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1198P)²+336.6303P] 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         10488
_refine_ls_number_parameters     628
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.1081
_refine_ls_wR_factor_ref         0.2946
_refine_ls_wR_factor_gt          0.2720
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.60922(7) 0.42265(12) 0.42571(8) 0.0418(5) Uani 1 1 d . . . . .
Br1 Br 0.62885(5) 0.36774(8) 0.51179(5) 0.0480(3) Uani 1 1 d . . . . .
O1 O 0.6702(3) 0.3591(5) 0.4233(3) 0.0448(19) Uani 1 1 d . . . . .
O2 O 0.5477(3) 0.4829(5) 0.4278(3) 0.051(2) Uani 1 1 d . . . . .
Co2 Co 0.74470(8) 0.67087(13) 0.30978(8) 0.0512(5) Uani 1 1 d . . . . .
Br2 Br 0.75008(5) 0.75515(8) 0.38234(5) 0.0488(4) Uani 1 1 d . . . . .
Br3 Br 0.67535(7) 0.57270(11) 0.28366(6) 0.0736(5) Uani 1 1 d . . . . .
Br4 Br 0.82042(6) 0.59928(10) 0.31773(6) 0.0599(4) Uani 1 1 d . . . . .
C1 C 0.7132(4) 0.3916(7) 0.4287(4) 0.035(2) Uani 1 1 d . . . . .
C2 C 0.7539(4) 0.3313(7) 0.4382(4) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.8009(4) 0.3658(8) 0.4462(5) 0.043(3) Uani 1 1 d . . . . .
H3 H 0.827663 0.324888 0.453608 0.052 Uiso 1 1 calc R U . . .
C4 C 0.8109(4) 0.4572(7) 0.4438(4) 0.038(2) Uani 1 1 d . . . . .
C5 C 0.7707(4) 0.5123(8) 0.4320(4) 0.044(3) Uani 1 1 d . . . . .
H5 H 0.775940 0.574185 0.427818 0.053 Uiso 1 1 calc R U . . .
C6 C 0.7223(4) 0.4851(7) 0.4255(4) 0.040(3) Uani 1 1 d . . . . .
C7 C 0.8611(4) 0.4905(8) 0.4501(5) 0.051(3) Uani 1 1 d . . . . .
H7A H 0.882727 0.439555 0.451030 0.076 Uiso 1 1 calc R U . . .
H7B H 0.874160 0.524211 0.481247 0.076 Uiso 1 1 calc R U . . .
H7C H 0.859415 0.529806 0.422263 0.076 Uiso 1 1 calc R U . . .
C8 C 0.7483(4) 0.2377(7) 0.4406(4) 0.040(3) Uani 1 1 d . . . . .
H8 H 0.776636 0.200939 0.447321 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6965(4) 0.1054(7) 0.4339(4) 0.039(3) Uani 1 1 d . . . . .
C10 C 0.6484(5) 0.0779(7) 0.4260(4) 0.040(3) Uani 1 1 d . . . . .
C11 C 0.6384(5) -0.0147(8) 0.4233(5) 0.051(3) Uani 1 1 d . . . . .
H11 H 0.605731 -0.035626 0.416442 0.061 Uiso 1 1 calc R U . . .
C12 C 0.6775(5) -0.0764(7) 0.4309(5) 0.049(3) Uani 1 1 d . . . . .
H12 H 0.671154 -0.139057 0.428972 0.059 Uiso 1 1 calc R U . . .
C13 C 0.7242(5) -0.0459(7) 0.4409(4) 0.044(3) Uani 1 1 d . . . . .
H13 H 0.750407 -0.087766 0.447135 0.053 Uiso 1 1 calc R U . . .
C14 C 0.7342(5) 0.0427(8) 0.4421(4) 0.045(3) Uani 1 1 d . . . . .
H14 H 0.767036 0.062311 0.448570 0.054 Uiso 1 1 calc R U . . .
C15 C 0.6059(4) 0.1400(7) 0.4207(5) 0.047(3) Uani 1 1 d . . . . .
H15A H 0.619209 0.198966 0.435034 0.057 Uiso 1 1 calc R U . . .
H15B H 0.586710 0.115749 0.440425 0.057 Uiso 1 1 calc R U . . .
C16 C 0.5703(5) 0.1547(8) 0.3665(5) 0.051(3) Uani 1 1 d . . . . .
H16A H 0.561095 0.095501 0.350235 0.061 Uiso 1 1 calc DR U . . .
H16B H 0.539725 0.183491 0.367241 0.061 Uiso 1 1 calc R U . . .
C17 C 0.5918(4) 0.2120(8) 0.3354(5) 0.045(3) Uani 1 1 d . . . . .
C18 C 0.6171(5) 0.1698(9) 0.3080(6) 0.062(4) Uani 1 1 d . . . . .
H18 H 0.618143 0.106181 0.306994 0.074 Uiso 1 1 calc R U . . .
C19 C 0.6407(6) 0.2200(9) 0.2821(5) 0.064(4) Uani 1 1 d . . . . .
H19 H 0.657578 0.190751 0.263380 0.076 Uiso 1 1 calc R U . . .
C20 C 0.6395(5) 0.3115(9) 0.2838(5) 0.055(3) Uani 1 1 d . . . . .
H20 H 0.656330 0.345708 0.266817 0.066 Uiso 1 1 calc R U . . .
C21 C 0.6142(5) 0.3549(8) 0.3100(5) 0.053(3) Uani 1 1 d . . . . .
H21 H 0.613204 0.418511 0.310819 0.063 Uiso 1 1 calc R U . . .
C22 C 0.5901(5) 0.3035(8) 0.3352(4) 0.045(3) Uani 1 1 d . . . . .
C23 C 0.5190(5) 0.3515(8) 0.3477(5) 0.049(3) Uani 1 1 d . . . . .
H23 H 0.503961 0.313755 0.319830 0.058 Uiso 1 1 calc R U . . .
C24 C 0.5019(4) 0.4633(7) 0.4044(5) 0.041(3) Uani 1 1 d . . . . .
C25 C 0.4862(4) 0.3996(7) 0.3670(4) 0.040(3) Uani 1 1 d . . . . .
C26 C 0.4354(5) 0.3800(8) 0.3453(5) 0.049(3) Uani 1 1 d . . . . .
H26 H 0.425241 0.336115 0.319846 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3991(4) 0.4226(8) 0.3598(4) 0.045(3) Uani 1 1 d . . . . .
C28 C 0.4145(5) 0.4871(8) 0.3954(5) 0.048(3) Uani 1 1 d . . . . .
H28 H 0.390734 0.516912 0.405677 0.058 Uiso 1 1 calc R U . . .
C29 C 0.4647(4) 0.5112(7) 0.4175(4) 0.040(3) Uani 1 1 d . . . . .
C30 C 0.3459(5) 0.3978(10) 0.3348(5) 0.057(3) Uani 1 1 d . . . . .
H30A H 0.342870 0.332465 0.331288 0.086 Uiso 1 1 calc R U . . .
H30B H 0.333203 0.425653 0.301842 0.086 Uiso 1 1 calc R U . . .
H30C H 0.326789 0.419058 0.354793 0.086 Uiso 1 1 calc R U . . .
C31 C 0.4769(4) 0.5808(7) 0.4526(5) 0.047(3) Uani 1 1 d . . . . .
H31 H 0.450827 0.609068 0.459896 0.056 Uiso 1 1 calc R U . . .
C32 C 0.5387(4) 0.6798(7) 0.5121(5) 0.047(3) Uani 1 1 d . . . . .
C33 C 0.5043(5) 0.7329(8) 0.5231(6) 0.055(4) Uani 1 1 d . . . . .
H33 H 0.470077 0.721654 0.507465 0.066 Uiso 1 1 calc R U . . .
C35 C 0.5202(5) 0.8017(9) 0.5567(6) 0.066(4) Uani 1 1 d . . . . .
H35 H 0.496915 0.836786 0.565179 0.079 Uiso 1 1 calc R U . . .
C36 C 0.5685(5) 0.8193(8) 0.5777(5) 0.056(3) Uani 1 1 d . . . . .
H36 H 0.578987 0.868582 0.599811 0.067 Uiso 1 1 calc R U . . .
C37 C 0.6039(5) 0.7663(8) 0.5674(5) 0.051(3) Uani 1 1 d . . . . .
H37 H 0.638086 0.777324 0.583846 0.062 Uiso 1 1 calc R U . . .
C38 C 0.5883(4) 0.6974(7) 0.5328(4) 0.039(3) Uani 1 1 d . . . . .
C39 C 0.6286(5) 0.6429(8) 0.5230(5) 0.044(3) Uani 1 1 d . . . . .
H39A H 0.615609 0.582551 0.510852 0.053 Uiso 1 1 calc R U . . .
H39B H 0.656715 0.635246 0.554434 0.053 Uiso 1 1 calc R U . . .
C40 C 0.6470(4) 0.6884(7) 0.4841(5) 0.043(3) Uani 1 1 d . . . . .
H40A H 0.655721 0.751467 0.494184 0.052 Uiso 1 1 calc R U . . .
H40B H 0.677421 0.657690 0.484327 0.052 Uiso 1 1 calc R U . . .
C41 C 0.6102(5) 0.6871(7) 0.4324(5) 0.044(3) Uani 1 1 d . . . . .
C43 C 0.5756(5) 0.7557(8) 0.4174(5) 0.052(3) Uani 1 1 d . . . . .
H43 H 0.578314 0.805533 0.438752 0.062 Uiso 1 1 calc R U . . .
C44 C 0.5370(6) 0.7535(9) 0.3718(6) 0.067(4) Uani 1 1 d . . . . .
H44 H 0.512728 0.799387 0.362980 0.081 Uiso 1 1 calc R U . . .
C45 C 0.5347(6) 0.6837(11) 0.3399(6) 0.075(4) Uani 1 1 d . . . . .
H45 H 0.509107 0.682400 0.308366 0.090 Uiso 1 1 calc R U . . .
C46 C 0.5687(6) 0.6161(10) 0.3530(6) 0.068(4) Uani 1 1 d . . . . .
H46 H 0.566208 0.567841 0.330688 0.081 Uiso 1 1 calc R U . . .
C47 C 0.6070(5) 0.6176(8) 0.3988(5) 0.048(3) Uani 1 1 d . . . . .
C48 C 0.6835(5) 0.5520(7) 0.4140(4) 0.044(3) Uani 1 1 d . . . . .
H48 H 0.692453 0.611043 0.407993 0.052 Uiso 1 1 calc R U . . .
N1 N 0.7059(3) 0.1990(6) 0.4341(3) 0.038(2) Uani 1 1 d . . . . .
H1 H 0.680459 0.234791 0.429306 0.045 Uiso 1 1 calc R U . . .
N2 N 0.5659(4) 0.3545(6) 0.3641(4) 0.043(2) Uani 1 1 d . . . . .
N3 N 0.5223(4) 0.6098(6) 0.4763(4) 0.045(2) Uani 1 1 d . . . . .
H3A H 0.545620 0.581925 0.468939 0.054 Uiso 1 1 calc R U . . .
N4 N 0.6383(3) 0.5410(6) 0.4110(4) 0.041(2) Uani 1 1 d . . . . .
N5 N 0.7358(4) 0.7635(7) 0.2555(4) 0.049(2) Uani 1 1 d . . . . .
C49 C 0.7319(5) 0.8085(10) 0.2241(5) 0.054(3) Uani 1 1 d . . . . .
C50 C 0.7278(7) 0.8684(10) 0.1827(6) 0.081(5) Uani 1 1 d . . . . .
H50A H 0.760098 0.894629 0.187229 0.121 Uiso 1 1 calc R U . . .
H50B H 0.704204 0.916278 0.181422 0.121 Uiso 1 1 calc R U . . .
H50C H 0.716256 0.834341 0.151572 0.121 Uiso 1 1 calc R U . . .
C51 C 0.5878(10) 0.8820(17) 0.3030(10) 0.135(9) Uiso 1 1 d D . . . .
C52 C 0.6188(7) 0.8091(13) 0.3057(8) 0.102(6) Uiso 1 1 d D . . . .
H52A H 0.607408 0.757571 0.319925 0.152 Uiso 1 1 calc R U . . .
H52B H 0.652494 0.824575 0.326755 0.152 Uiso 1 1 calc R U . . .
H52C H 0.618105 0.793967 0.272323 0.152 Uiso 1 1 calc R U . . .
C53 C 0.7502(7) 0.4220(10) 0.6666(6) 0.074(4) Uani 1 1 d D . . . .
C54 C 0.7801(6) 0.4970(9) 0.6871(6) 0.070(4) Uani 1 1 d D . . . .
H54A H 0.789349 0.496090 0.723254 0.105 Uiso 1 1 calc R U . . .
H54B H 0.761749 0.552140 0.673874 0.105 Uiso 1 1 calc R U . . .
H54C H 0.809883 0.494936 0.678315 0.105 Uiso 1 1 calc R U . . .
N6 N 0.5601(8) 0.9418(14) 0.3006(8) 0.138(7) Uiso 1 1 d D . . . .
N7 N 0.7269(6) 0.3584(9) 0.6502(5) 0.094(5) Uani 1 1 d D . . . .
N8 N 0.6132(10) 0.302(2) 0.6579(11) 0.181(10) Uiso 1 1 d D . . . .
C55 C 0.5967(15) 0.253(3) 0.6231(13) 0.204(16) Uiso 1 1 d D . . . .
C56 C 0.5707(13) 0.190(2) 0.5879(12) 0.198(14) Uiso 1 1 d D . . . .
H56A H 0.571430 0.132434 0.604087 0.298 Uiso 1 1 calc R U . . .
H56B H 0.585974 0.184485 0.562514 0.298 Uiso 1 1 calc R U . . .
H56C H 0.536472 0.210265 0.572278 0.298 Uiso 1 1 calc R U . . .
N9 N 0.5073(10) -0.0350(19) 0.4471(9) 0.091(4) Uiso 0.55 1 d D U P A 1
C57 C 0.5032(11) -0.023(2) 0.4045(10) 0.091(4) Uiso 0.55 1 d D U P A 1
C58 C 0.4754(12) 0.008(2) 0.3558(9) 0.091(4) Uiso 0.55 1 d D U P A 1
H58A H 0.445972 -0.029490 0.341699 0.136 Uiso 0.55 1 calc DR U P A 1
H58B H 0.495672 0.004117 0.334769 0.136 Uiso 0.55 1 calc DR U P A 1
H58C H 0.465531 0.070284 0.357504 0.136 Uiso 0.55 1 calc DR U P A 1
N10 N 0.3878(12) -0.102(2) 0.3031(12) 0.091(4) Uiso 0.45 1 d D U P B 2
C59 C 0.4106(14) -0.036(2) 0.3024(15) 0.091(4) Uiso 0.45 1 d D U P B 2
C60 C 0.4466(14) 0.031(2) 0.3097(16) 0.091(4) Uiso 0.45 1 d D U P B 2
H60A H 0.461532 0.044452 0.345179 0.136 Uiso 0.45 1 calc R U P B 2
H60B H 0.431341 0.085486 0.291750 0.136 Uiso 0.45 1 calc R U P B 2
H60C H 0.472169 0.009940 0.297197 0.136 Uiso 0.45 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.014(8) . ?
Co1 O1 2.025(8) . ?
Co1 N2 2.048(11) . ?
Co1 N4 2.063(9) . ?
Co1 Br1 2.478(2) . ?
O1 C1 1.295(12) . ?
O2 C24 1.293(13) . ?
Co2 N5 2.033(11) . ?
Co2 Br4 2.376(3) . ?
Co2 Br3 2.384(3) . ?
Co2 Br2 2.394(2) . ?
C1 C6 1.429(14) . ?
C1 C2 1.429(15) . ?
C2 C3 1.397(15) . ?
C2 C8 1.410(15) . ?
C3 C4 1.400(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(16) . ?
C4 C7 1.486(15) . ?
C5 C6 1.407(15) . ?
C5 H5 0.9500 . ?
C6 C48 1.452(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.308(14) . ?
C8 H8 0.9500 . ?
C9 C14 1.392(16) . ?
C9 C10 1.394(16) . ?
C9 N1 1.422(13) . ?
C10 C11 1.407(15) . ?
C10 C15 1.504(16) . ?
C11 C12 1.416(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.357(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.350(15) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.556(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.519(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.365(16) . ?
C17 C18 1.400(16) . ?
C18 C19 1.39(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(16) . ?
C21 H21 0.9500 . ?
C22 N2 1.473(14) . ?
C23 N2 1.272(15) . ?
C23 C25 1.449(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(16) . ?
C24 C29 1.449(15) . ?
C25 C26 1.413(17) . ?
C26 C27 1.408(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.362(17) . ?
C27 C30 1.500(17) . ?
C28 C29 1.413(16) . ?
C28 H28 0.9500 . ?
C29 C31 1.405(17) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N3 1.322(15) . ?
C31 H31 0.9500 . ?
C32 C38 1.374(16) . ?
C32 C33 1.392(15) . ?
C32 N3 1.427(15) . ?
C33 C35 1.373(18) . ?
C33 H33 0.9500 . ?
C35 C36 1.341(19) . ?
C35 H35 0.9500 . ?
C36 C37 1.406(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(16) . ?
C37 H37 0.9500 . ?
C38 C39 1.527(14) . ?
C39 C40 1.552(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.497(18) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C43 1.391(16) . ?
C41 C47 1.398(17) . ?
C43 C44 1.39(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.37(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.366(19) . ?
C45 H45 0.9500 . ?
C46 C47 1.40(2) . ?
C46 H46 0.9500 . ?
C47 N4 1.424(14) . ?
C48 N4 1.291(15) . ?
C48 H48 0.9500 . ?
N1 H1 0.8800 . ?
N3 H3A 0.8800 . ?
N5 C49 1.098(15) . ?
C49 C50 1.46(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N6 1.186(18) . ?
C51 C52 1.392(19) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N7 1.164(16) . ?
C53 C54 1.411(17) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N8 C55 1.187(19) . ?
C55 C56 1.39(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N9 C57 1.202(19) . ?
C57 C58 1.43(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N10 C59 1.193(19) . ?
C59 C60 1.40(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 178.6(3) . . ?
O2 Co1 N2 88.1(3) . . ?
O1 Co1 N2 90.9(3) . . ?
O2 Co1 N4 93.1(3) . . ?
O1 Co1 N4 88.3(3) . . ?
N2 Co1 N4 114.7(4) . . ?
O2 Co1 Br1 90.8(3) . . ?
O1 Co1 Br1 88.9(2) . . ?
N2 Co1 Br1 123.9(3) . . ?
N4 Co1 Br1 121.4(3) . . ?
C1 O1 Co1 129.4(7) . . ?
C24 O2 Co1 129.8(7) . . ?
N5 Co2 Br4 104.2(3) . . ?
N5 Co2 Br3 107.9(3) . . ?
Br4 Co2 Br3 113.66(10) . . ?
N5 Co2 Br2 105.4(3) . . ?
Br4 Co2 Br2 112.03(10) . . ?
Br3 Co2 Br2 112.83(10) . . ?
O1 C1 C6 123.3(10) . . ?
O1 C1 C2 118.8(9) . . ?
C6 C1 C2 117.9(9) . . ?
C3 C2 C8 118.6(10) . . ?
C3 C2 C1 119.3(9) . . ?
C8 C2 C1 122.0(9) . . ?
C2 C3 C4 123.8(10) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 115.2(10) . . ?
C5 C4 C7 122.7(10) . . ?
C3 C4 C7 121.9(10) . . ?
C4 C5 C6 125.6(10) . . ?
C4 C5 H5 117.2 . . ?
C6 C5 H5 117.2 . . ?
C5 C6 C1 118.0(10) . . ?
C5 C6 C48 119.2(10) . . ?
C1 C6 C48 122.7(10) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C2 123.3(10) . . ?
N1 C8 H8 118.4 . . ?
C2 C8 H8 118.4 . . ?
C14 C9 C10 120.6(10) . . ?
C14 C9 N1 121.5(10) . . ?
C10 C9 N1 117.9(9) . . ?
C9 C10 C11 118.1(11) . . ?
C9 C10 C15 124.8(9) . . ?
C11 C10 C15 117.1(11) . . ?
C10 C11 C12 119.5(12) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 119.8(10) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 121.4(11) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C9 120.4(11) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C10 C15 C16 114.8(10) . . ?
C10 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C10 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 C15 113.9(10) . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C22 C17 C18 118.2(11) . . ?
C22 C17 C16 122.9(10) . . ?
C18 C17 C16 118.8(11) . . ?
C19 C18 C17 120.7(12) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 119.6(12) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.8(12) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 118.8(11) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C17 C22 C21 121.7(10) . . ?
C17 C22 N2 122.5(10) . . ?
C21 C22 N2 115.7(10) . . ?
N2 C23 C25 126.6(12) . . ?
N2 C23 H23 116.7 . . ?
C25 C23 H23 116.7 . . ?
O2 C24 C25 123.9(10) . . ?
O2 C24 C29 118.3(10) . . ?
C25 C24 C29 117.8(10) . . ?
C24 C25 C26 119.5(10) . . ?
C24 C25 C23 123.8(11) . . ?
C26 C25 C23 116.7(11) . . ?
C27 C26 C25 123.1(11) . . ?
C27 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C28 C27 C26 117.2(11) . . ?
C28 C27 C30 123.2(11) . . ?
C26 C27 C30 119.6(11) . . ?
C27 C28 C29 122.3(11) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C31 C29 C28 118.3(10) . . ?
C31 C29 C24 121.8(10) . . ?
C28 C29 C24 119.9(11) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C29 124.6(11) . . ?
N3 C31 H31 117.7 . . ?
C29 C31 H31 117.7 . . ?
C38 C32 C33 121.0(11) . . ?
C38 C32 N3 119.1(10) . . ?
C33 C32 N3 119.7(11) . . ?
C35 C33 C32 119.6(12) . . ?
C35 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C36 C35 C33 120.2(12) . . ?
C36 C35 H35 119.9 . . ?
C33 C35 H35 119.9 . . ?
C35 C36 C37 121.2(12) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 119.2(12) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C32 C38 C37 118.6(10) . . ?
C32 C38 C39 124.6(10) . . ?
C37 C38 C39 116.6(11) . . ?
C38 C39 C40 112.2(9) . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 113.9(10) . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C43 C41 C47 117.6(12) . . ?
C43 C41 C40 119.0(11) . . ?
C47 C41 C40 123.3(11) . . ?
C41 C43 C44 121.9(12) . . ?
C41 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C45 C44 C43 118.8(13) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C46 C45 C44 120.9(15) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 120.4(14) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C41 120.3(12) . . ?
C46 C47 N4 116.6(11) . . ?
C41 C47 N4 122.8(12) . . ?
N4 C48 C6 127.8(10) . . ?
N4 C48 H48 116.1 . . ?
C6 C48 H48 116.1 . . ?
C8 N1 C9 127.0(9) . . ?
C8 N1 H1 116.5 . . ?
C9 N1 H1 116.5 . . ?
C23 N2 C22 115.3(10) . . ?
C23 N2 Co1 126.2(8) . . ?
C22 N2 Co1 118.4(8) . . ?
C31 N3 C32 129.2(10) . . ?
C31 N3 H3A 115.4 . . ?
C32 N3 H3A 115.4 . . ?
C48 N4 C47 117.3(10) . . ?
C48 N4 Co1 124.9(8) . . ?
C47 N4 Co1 117.8(7) . . ?
C49 N5 Co2 174.5(11) . . ?
N5 C49 C50 178.9(16) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N6 C51 C52 177(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 C54 178(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N8 C55 C56 167(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N9 C57 C58 150(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N10 C59 C60 166(4) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

_refine_diff_density_max         2.322
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.170

####################################################################### 
# 
# 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_5Me
_database_code_depnum_ccdc_archive 'CCDC 1921192'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-08-27 downloaded from the CCDC.
;

_vrf_DIFMX02_5Me                 
;
RESPONSE: There was a second tiny crystal attached to the first. 
The diffraction intensities are slightly affected by the presence
of the second crystal. This gives a moderately sized peak in 
the difference map near to the heaviest atoms.     
;

_vrf_PLAT094_5Me                 
;
RESPONSE: There was a second tiny crystal attached to the first. 
The diffraction intensities are slightly affected by the presence
of the second crystal. This gives a moderately sized peak in 
the difference map near to the heaviest atoms. Data were collected
at the UK NCS. Details follow: 

From: Tizzard G.J. [Graham.Tizzard@soton.ac.uk]
Sent: 17 December 2018 16:49
To: Carl Redshaw
Subject: 2018ncs0610 (CoZnMe)
Dear Carl,
 
Sorry this one was delayed, I meant to send you the data before.  
Please find attached the data for the above named sample.  The 
data are ok and solve to a reasonable structure.  
I think there may have been a passenger crystal with this collection 
insofar as there is evidence of some twinning. Resolving this though 
leads to worse overall stats so I've left it unaccounted for.  
For details of the diffractometer used for this data collection 
which can be copied into the final publication CIF, please use 
the following link http://www.ncs.ac.uk/files/cifs/RosHyPix.cif. 
Please let me know if there is anything else I can help with.
 
Best regards,
Graham
 
 
 
********************************************
Dr. Graham Tizzard
Operations Manager
UK National Crystallography Service

    
;

_vrf_PLAT411_5Me                 
;
RESPONSE: These are two equivalent C-H (aromatic) 
hydrogen atoms placed by AFIX 43 within SHELXL. We have no reason to 
believe they are wrongly placed; the apparent close approach is
simply a feature of the structure.     
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 C48 H41 Br2 Co N5 O2 Zn, 3(C2 H3 N)
;

_chemical_formula_sum            'C54 H50 Br2 Co N8 O2 Zn'
_chemical_formula_weight         1127.14

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'
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'
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'
Zn Zn 0.2839 1.4301 '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                   14.6177(3)
_cell_length_b                   17.0574(3)
_cell_length_c                   21.1721(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.948(2)
_cell_angle_gamma                90
_cell_volume                     4993.00(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22789
_cell_measurement_theta_min      1.897
_cell_measurement_theta_max      30.846

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             2292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    2.463
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.18b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku FRE+ equipped with VHF Varimax confocal mirrors 
and an AFC12 goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            49728
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.896
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8818
_reflns_number_gt                7301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1075P)²+4.7339P] 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         8818
_refine_ls_number_parameters     619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1520
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Br1 Br 0.52167(3) 0.76323(2) 0.72310(2) 0.02169(14) Uani 1 1 d . . . . .
Br2 Br 0.29819(3) 0.61700(3) 0.67247(2) 0.02365(14) Uani 1 1 d . . . . .
Co1 Co 0.64833(4) 0.63229(3) 0.71115(3) 0.01710(16) Uani 1 1 d . . . . .
O1 O 0.5246(2) 0.61028(16) 0.62418(14) 0.0172(6) Uani 1 1 d . . . . .
O2 O 0.6849(2) 0.70750(16) 0.65355(14) 0.0206(6) Uani 1 1 d . . . . .
Zn1 Zn 0.42249(3) 0.67484(3) 0.64140(2) 0.01815(15) Uani 1 1 d . . . . .
N1 N 0.6949(2) 0.52545(19) 0.68182(17) 0.0182(7) Uani 1 1 d . . . . .
N2 N 0.7605(2) 0.67386(19) 0.79183(17) 0.0183(7) Uani 1 1 d . . . . .
N3 N 0.5506(3) 0.8845(2) 0.53420(18) 0.0210(8) Uani 1 1 d . . . . .
N4 N 0.3642(2) 0.70806(19) 0.54482(17) 0.0180(7) Uani 1 1 d . . . . .
C1 C 0.5422(3) 0.6035(2) 0.5667(2) 0.0171(9) Uani 1 1 d . . . . .
C2 C 0.4840(3) 0.6389(2) 0.5063(2) 0.0193(9) Uani 1 1 d . . . . .
C3 C 0.5078(3) 0.6285(2) 0.4473(2) 0.0202(9) Uani 1 1 d . . . . .
H3 H 0.468402 0.653400 0.407682 0.024 Uiso 1 1 calc R U . . .
C4 C 0.5851(3) 0.5840(2) 0.4441(2) 0.0207(9) Uani 1 1 d . . . . .
C5 C 0.6384(3) 0.5460(2) 0.5028(2) 0.0217(9) Uani 1 1 d . . . . .
H5 H 0.690015 0.512639 0.501810 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6196(3) 0.5546(2) 0.5628(2) 0.0185(9) Uani 1 1 d . . . . .
C7 C 0.6073(4) 0.5747(3) 0.3798(2) 0.0291(10) Uani 1 1 d . . . . .
H7A H 0.574053 0.528194 0.355998 0.044 Uiso 1 1 calc R U . . .
H7B H 0.677237 0.568645 0.389677 0.044 Uiso 1 1 calc R U . . .
H7C H 0.585047 0.621228 0.351845 0.044 Uiso 1 1 calc R U . . .
C8 C 0.6777(3) 0.5088(2) 0.6194(2) 0.0203(9) Uani 1 1 d . . . . .
H8 H 0.705949 0.462130 0.609644 0.024 Uiso 1 1 calc R U . . .
C9 C 0.7433(3) 0.4657(2) 0.7287(2) 0.0195(9) Uani 1 1 d . . . . .
C10 C 0.6909(3) 0.3988(2) 0.7336(2) 0.0222(9) Uani 1 1 d . . . . .
H10 H 0.625270 0.393729 0.706173 0.027 Uiso 1 1 calc R U . . .
C11 C 0.7340(4) 0.3399(3) 0.7782(2) 0.0258(10) Uani 1 1 d . . . . .
H11 H 0.697865 0.294754 0.781657 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8291(4) 0.3466(3) 0.8176(2) 0.0277(10) Uani 1 1 d . . . . .
H12 H 0.859282 0.305805 0.847754 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8811(3) 0.4138(3) 0.8130(2) 0.0246(10) Uani 1 1 d . . . . .
H13 H 0.946688 0.418220 0.840698 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8394(3) 0.4749(2) 0.7688(2) 0.0208(9) Uani 1 1 d . . . . .
C15 C 0.8962(3) 0.5477(3) 0.7655(2) 0.0233(9) Uani 1 1 d . . . . .
H15A H 0.852501 0.586375 0.735700 0.028 Uiso 1 1 calc R U . . .
H15B H 0.947131 0.534135 0.745940 0.028 Uiso 1 1 calc R U . . .
C16 C 0.9437(3) 0.5854(3) 0.8344(2) 0.0235(9) Uani 1 1 d . . . . .
H16A H 1.000602 0.553520 0.859345 0.028 Uiso 1 1 calc R U . . .
H16B H 0.967416 0.638139 0.827943 0.028 Uiso 1 1 calc R U . . .
C17 C 0.8785(3) 0.5932(3) 0.8763(2) 0.0220(9) Uani 1 1 d . . . . .
C18 C 0.9040(3) 0.5581(2) 0.9397(2) 0.0218(9) Uani 1 1 d . . . . .
H18 H 0.961899 0.528249 0.955067 0.026 Uiso 1 1 calc R U . . .
C19 C 0.8473(3) 0.5657(3) 0.9803(2) 0.0245(10) Uani 1 1 d . . . . .
H19 H 0.867651 0.542709 1.023491 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7608(3) 0.6066(3) 0.9582(2) 0.0243(10) Uani 1 1 d . . . . .
H20 H 0.720837 0.611011 0.985640 0.029 Uiso 1 1 calc R U . . .
C21 C 0.7337(3) 0.6408(3) 0.8958(2) 0.0240(10) Uani 1 1 d . . . . .
H21 H 0.674508 0.668974 0.880172 0.029 Uiso 1 1 calc R U . . .
C22 C 0.7917(3) 0.6346(2) 0.8554(2) 0.0181(9) Uani 1 1 d . . . . .
C23 C 0.8014(3) 0.7414(2) 0.7918(2) 0.0210(9) Uani 1 1 d . . . . .
H23 H 0.849599 0.756767 0.832135 0.025 Uiso 1 1 calc R U . . .
C24 C 0.7176(3) 0.7778(2) 0.6720(2) 0.0195(9) Uani 1 1 d . . . . .
C25 C 0.7806(3) 0.7955(2) 0.7366(2) 0.0188(9) Uani 1 1 d . . . . .
C26 C 0.8212(3) 0.8711(2) 0.7516(2) 0.0197(9) Uani 1 1 d . . . . .
H26 H 0.865706 0.880892 0.794822 0.024 Uiso 1 1 calc R U . . .
C27 C 0.7982(3) 0.9313(2) 0.7055(2) 0.0206(9) Uani 1 1 d . . . . .
C28 C 0.7280(3) 0.9161(3) 0.6439(2) 0.0211(9) Uani 1 1 d . . . . .
H28 H 0.707376 0.957712 0.612671 0.025 Uiso 1 1 calc R U . . .
C29 C 0.6871(3) 0.8422(2) 0.6267(2) 0.0200(9) Uani 1 1 d . . . . .
C30 C 0.8428(3) 1.0116(2) 0.7231(2) 0.0236(9) Uani 1 1 d . . . . .
H30A H 0.794656 1.047761 0.729865 0.035 Uiso 1 1 calc R U . . .
H30B H 0.864362 1.030924 0.686692 0.035 Uiso 1 1 calc R U . . .
H30C H 0.898296 1.008333 0.764236 0.035 Uiso 1 1 calc R U . . .
C31 C 0.6066(3) 0.8292(2) 0.5650(2) 0.0195(9) Uani 1 1 d . . . . .
H31 H 0.595371 0.777624 0.547112 0.023 Uiso 1 1 calc R U . . .
C32 C 0.4771(3) 0.8648(2) 0.4737(2) 0.0198(9) Uani 1 1 d . . . . .
C33 C 0.4997(3) 0.8256(2) 0.4224(2) 0.0224(9) Uani 1 1 d . . . . .
H33 H 0.564511 0.810209 0.428780 0.027 Uiso 1 1 calc R U . . .
C34 C 0.4276(3) 0.8090(3) 0.3623(2) 0.0249(10) Uani 1 1 d . . . . .
H34 H 0.443798 0.783848 0.327258 0.030 Uiso 1 1 calc R U . . .
C35 C 0.3325(3) 0.8291(2) 0.3534(2) 0.0236(10) Uani 1 1 d . . . . .
H35 H 0.282833 0.817056 0.312828 0.028 Uiso 1 1 calc R U . . .
C36 C 0.3108(3) 0.8672(2) 0.4047(2) 0.0225(9) Uani 1 1 d . . . . .
H36 H 0.245204 0.879643 0.398914 0.027 Uiso 1 1 calc R U . . .
C37 C 0.3814(3) 0.8877(2) 0.4642(2) 0.0199(9) Uani 1 1 d . . . . .
C38 C 0.3540(3) 0.9298(2) 0.5178(2) 0.0216(9) Uani 1 1 d . . . . .
H38A H 0.294791 0.960936 0.496587 0.026 Uiso 1 1 calc R U . . .
H38B H 0.406403 0.966801 0.540751 0.026 Uiso 1 1 calc R U . . .
C39 C 0.3356(3) 0.8745(2) 0.5704(2) 0.0227(9) Uani 1 1 d . . . . .
H39A H 0.395224 0.844469 0.592890 0.027 Uiso 1 1 calc R U . . .
H39B H 0.320053 0.906337 0.604731 0.027 Uiso 1 1 calc R U . . .
C40 C 0.2539(3) 0.8183(3) 0.5396(2) 0.0216(9) Uani 1 1 d . . . . .
C41 C 0.1579(3) 0.8432(3) 0.5217(2) 0.0249(10) Uani 1 1 d . . . . .
H41 H 0.145120 0.895957 0.530718 0.030 Uiso 1 1 calc R U . . .
C42 C 0.0808(3) 0.7943(3) 0.4915(2) 0.0272(10) Uani 1 1 d . . . . .
H42 H 0.016425 0.813236 0.480898 0.033 Uiso 1 1 calc R U . . .
C43 C 0.0975(3) 0.7170(3) 0.4765(2) 0.0254(10) Uani 1 1 d . . . . .
H43 H 0.045029 0.682964 0.455386 0.030 Uiso 1 1 calc R U . . .
C44 C 0.1917(3) 0.6910(3) 0.4931(2) 0.0233(9) Uani 1 1 d . . . . .
H44 H 0.203935 0.638569 0.482978 0.028 Uiso 1 1 calc R U . . .
C45 C 0.2689(3) 0.7399(2) 0.5241(2) 0.0207(9) Uani 1 1 d . . . . .
C46 C 0.3978(3) 0.6841(2) 0.4987(2) 0.0183(9) Uani 1 1 d . . . . .
H46 H 0.360973 0.697990 0.454214 0.022 Uiso 1 1 calc R U . . .
N5 N 0.5735(3) 0.5689(2) 0.76473(18) 0.0219(8) Uani 1 1 d . . . . .
N6 N 0.8604(3) 0.6498(3) 0.4515(3) 0.0500(12) Uani 1 1 d . . . . .
N7 N 0.9012(4) 0.4760(3) 0.5995(3) 0.0535(13) Uani 1 1 d . . . . .
N8 N 1.0241(4) 0.6890(3) 0.7091(3) 0.0561(14) Uani 1 1 d . . . . .
C51 C 0.5224(3) 0.5348(2) 0.7846(2) 0.0212(9) Uani 1 1 d . . . . .
C52 C 0.4567(3) 0.4893(3) 0.8096(2) 0.0262(10) Uani 1 1 d . . . . .
H52A H 0.390036 0.497010 0.780127 0.039 Uiso 1 1 calc R U . . .
H52B H 0.462471 0.506804 0.854793 0.039 Uiso 1 1 calc R U . . .
H52C H 0.473404 0.433572 0.810538 0.039 Uiso 1 1 calc R U . . .
C61 C 0.8455(4) 0.6726(3) 0.4981(3) 0.0392(13) Uani 1 1 d . . . . .
C62 C 0.8282(5) 0.7015(4) 0.5575(3) 0.0477(14) Uani 1 1 d . . . . .
H62A H 0.882459 0.686900 0.597021 0.072 Uiso 1 1 calc R U . . .
H62B H 0.768365 0.678501 0.560642 0.072 Uiso 1 1 calc R U . . .
H62C H 0.821993 0.758733 0.555092 0.072 Uiso 1 1 calc R U . . .
C71 C 0.9670(4) 0.5069(3) 0.5938(3) 0.0353(12) Uani 1 1 d . . . . .
C72 C 1.0514(4) 0.5469(4) 0.5868(3) 0.0414(13) Uani 1 1 d . . . . .
H72A H 1.035140 0.568973 0.541714 0.062 Uiso 1 1 calc R U . . .
H72B H 1.104669 0.509451 0.594075 0.062 Uiso 1 1 calc R U . . .
H72C H 1.071071 0.589213 0.619747 0.062 Uiso 1 1 calc R U . . .
C81 C 1.0532(4) 0.7315(3) 0.7527(3) 0.0397(13) Uani 1 1 d . . . . .
C82 C 1.0897(4) 0.7849(4) 0.8089(3) 0.0471(14) Uani 1 1 d . . . . .
H82A H 1.048759 0.831734 0.801307 0.071 Uiso 1 1 calc R U . . .
H82B H 1.156170 0.800092 0.813399 0.071 Uiso 1 1 calc R U . . .
H82C H 1.088795 0.758770 0.849960 0.071 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Zn1 2.3956(6) . ?
Br2 Zn1 2.3418(6) . ?
Co1 O2 1.960(3) . ?
Co1 N2 2.071(3) . ?
Co1 N1 2.108(3) . ?
Co1 N5 2.112(4) . ?
Co1 O1 2.154(3) . ?
O1 C1 1.328(5) . ?
O1 Zn1 1.981(3) . ?
O2 C24 1.303(5) . ?
Zn1 N4 2.024(3) . ?
N1 C8 1.294(6) . ?
N1 C9 1.439(5) . ?
N2 C23 1.299(5) . ?
N2 C22 1.439(5) . ?
N3 C31 1.281(5) . ?
N3 C32 1.420(6) . ?
N4 C46 1.294(6) . ?
N4 C45 1.426(5) . ?
C1 C2 1.420(6) . ?
C1 C6 1.430(6) . ?
C2 C3 1.412(6) . ?
C2 C46 1.442(6) . ?
C3 C4 1.382(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(6) . ?
C4 C7 1.507(6) . ?
C5 C6 1.393(6) . ?
C5 H5 0.9500 . ?
C6 C8 1.450(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 C14 1.393(6) . ?
C9 C10 1.397(6) . ?
C10 C11 1.383(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.508(6) . ?
C15 C16 1.538(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.505(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.392(6) . ?
C17 C18 1.405(6) . ?
C18 C19 1.379(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(6) . ?
C21 H21 0.9500 . ?
C23 C25 1.442(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.411(6) . ?
C24 C29 1.433(6) . ?
C25 C26 1.412(6) . ?
C26 C27 1.381(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(6) . ?
C27 C30 1.512(6) . ?
C28 C29 1.392(6) . ?
C28 H28 0.9500 . ?
C29 C31 1.464(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C32 C37 1.403(6) . ?
C32 C33 1.403(6) . ?
C33 C34 1.393(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.502(6) . ?
C38 C39 1.549(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.506(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.396(6) . ?
C40 C45 1.410(6) . ?
C41 C42 1.382(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.396(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(6) . ?
C44 H44 0.9500 . ?
C46 H46 0.9500 . ?
N5 C51 1.130(6) . ?
N6 C61 1.145(7) . ?
N7 C71 1.137(7) . ?
N8 C81 1.141(8) . ?
C51 C52 1.461(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.448(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C71 C72 1.460(8) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C81 C82 1.456(8) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 N2 89.21(13) . . ?
O2 Co1 N1 101.70(13) . . ?
N2 Co1 N1 107.09(13) . . ?
O2 Co1 N5 164.35(13) . . ?
N2 Co1 N5 98.15(14) . . ?
N1 Co1 N5 89.37(13) . . ?
O2 Co1 O1 84.57(11) . . ?
N2 Co1 O1 169.97(12) . . ?
N1 Co1 O1 81.93(12) . . ?
N5 Co1 O1 86.11(12) . . ?
C1 O1 Zn1 126.8(3) . . ?
C1 O1 Co1 116.1(2) . . ?
Zn1 O1 Co1 102.68(12) . . ?
C24 O2 Co1 124.3(3) . . ?
O1 Zn1 N4 93.72(13) . . ?
O1 Zn1 Br2 121.13(8) . . ?
N4 Zn1 Br2 106.94(10) . . ?
O1 Zn1 Br1 99.62(8) . . ?
N4 Zn1 Br1 120.72(10) . . ?
Br2 Zn1 Br1 113.90(2) . . ?
C8 N1 C9 116.0(4) . . ?
C8 N1 Co1 121.1(3) . . ?
C9 N1 Co1 122.9(3) . . ?
C23 N2 C22 114.0(3) . . ?
C23 N2 Co1 123.0(3) . . ?
C22 N2 Co1 122.6(3) . . ?
C31 N3 C32 117.1(4) . . ?
C46 N4 C45 117.4(3) . . ?
C46 N4 Zn1 122.4(3) . . ?
C45 N4 Zn1 117.8(3) . . ?
O1 C1 C2 123.4(4) . . ?
O1 C1 C6 119.7(4) . . ?
C2 C1 C6 116.7(4) . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 C46 115.2(4) . . ?
C1 C2 C46 125.1(4) . . ?
C4 C3 C2 123.6(4) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C3 C4 C5 116.2(4) . . ?
C3 C4 C7 121.5(4) . . ?
C5 C4 C7 122.3(4) . . ?
C6 C5 C4 123.1(4) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 C8 117.4(4) . . ?
C1 C6 C8 122.0(4) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 126.4(4) . . ?
N1 C8 H8 116.8 . . ?
C6 C8 H8 116.8 . . ?
C14 C9 C10 121.1(4) . . ?
C14 C9 N1 120.8(4) . . ?
C10 C9 N1 118.1(4) . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 121.9(4) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C13 117.2(4) . . ?
C9 C14 C15 121.8(4) . . ?
C13 C14 C15 121.1(4) . . ?
C14 C15 C16 112.7(4) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 114.8(4) . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.5 . . ?
C22 C17 C18 116.9(4) . . ?
C22 C17 C16 122.9(4) . . ?
C18 C17 C16 120.2(4) . . ?
C19 C18 C17 121.8(4) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 121.2(4) . . ?
C21 C22 N2 117.9(4) . . ?
C17 C22 N2 120.9(4) . . ?
N2 C23 C25 126.3(4) . . ?
N2 C23 H23 116.9 . . ?
C25 C23 H23 116.9 . . ?
O2 C24 C25 123.3(4) . . ?
O2 C24 C29 120.0(4) . . ?
C25 C24 C29 116.7(4) . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 C23 123.2(4) . . ?
C26 C25 C23 116.1(4) . . ?
C27 C26 C25 122.2(4) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 117.3(4) . . ?
C26 C27 C30 120.9(4) . . ?
C28 C27 C30 121.7(4) . . ?
C29 C28 C27 122.4(4) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C28 C29 C24 120.3(4) . . ?
C28 C29 C31 121.6(4) . . ?
C24 C29 C31 117.8(4) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C29 122.5(4) . . ?
N3 C31 H31 118.7 . . ?
C29 C31 H31 118.7 . . ?
C37 C32 C33 119.8(4) . . ?
C37 C32 N3 119.4(4) . . ?
C33 C32 N3 120.8(4) . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.0(4) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C37 122.4(4) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C32 118.1(4) . . ?
C36 C37 C38 120.2(4) . . ?
C32 C37 C38 121.5(4) . . ?
C37 C38 C39 113.8(3) . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C38 112.0(4) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C45 116.4(4) . . ?
C41 C40 C39 120.6(4) . . ?
C45 C40 C39 122.9(4) . . ?
C42 C41 C40 122.5(4) . . ?
C42 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
C41 C42 C43 120.0(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 118.7(4) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C43 C44 C45 121.3(4) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C40 121.1(4) . . ?
C44 C45 N4 118.7(4) . . ?
C40 C45 N4 120.0(4) . . ?
N4 C46 C2 128.1(4) . . ?
N4 C46 H46 116.0 . . ?
C2 C46 H46 116.0 . . ?
C51 N5 Co1 169.7(3) . . ?
N5 C51 C52 178.9(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N6 C61 C62 179.1(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N7 C71 C72 179.6(6) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N8 C81 C82 179.1(6) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?

_refine_diff_density_max         2.751
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.149

####################################################################### 
# 
# 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_5tBu
_database_code_depnum_ccdc_archive 'CCDC 1829367'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-08-27 downloaded from the CCDC.
;

_vrf_PLAT202_5tBu                
;
RESPONSE: Small-scale disorder in the MeCN was modelled using isotropic 
displacement parameters.     
;

_vrf_PLAT430_5tBu                
;
RESPONSE: This is moderately close approach of two poorly-resolved
solvent molecules. One of these is disordered and it is a single
disorder component that makes a fairly short contact with another
solvent molecule.     
;


_vrf_PLAT242_5tBu                
;
RESPONSE: C7 is the central atom of a methyl group. As expected the
displacement parameter of this atom is smaller than those around it.      
;

_vrf_PLAT936_5tBu                
;
RESPONSE: A small level of damping was applied to the final cycles of
refinement to ensure convergence. There are partially occupied 
acetonitrile molecules present; a little damping helps the positions 
of methyl groups to converge.      
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
4(C54 H53 Br2 Co N5 O2 Zn), 13(C2 H3 N) 
;
_chemical_formula_sum            'C242 H251 Br8 Co4 N33 O8 Zn4'
_chemical_formula_weight         4886.22

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'
Br Br -0.2901 2.4595 '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'
Zn Zn 0.2839 1.4301 '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                   22.6868(2)
_cell_length_b                   12.62670(10)
_cell_length_c                   20.6141(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.5260(10)
_cell_angle_gamma                90
_cell_volume                     5741.32(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27638
_cell_measurement_theta_min      2.6030
_cell_measurement_theta_max      30.2830

_exptl_crystal_description       block
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             2506
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.475
_exptl_crystal_size_min          0.299
_exptl_absorpt_coefficient_mu    2.148
_shelx_estimated_absorpt_T_min   0.416
_shelx_estimated_absorpt_T_max   0.566
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.029
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65868
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.405
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13099
_reflns_number_gt                10913
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+9.8975P] 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         13099
_refine_ls_number_parameters     674
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.026
_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 0.80154(13) 0.5688(2) 0.77034(14) 0.0180(6) Uani 1 1 d . . . . .
C2 C 0.85433(13) 0.5589(2) 0.82337(14) 0.0179(6) Uani 1 1 d . . . . .
C3 C 0.91088(13) 0.5411(2) 0.80867(15) 0.0197(6) Uani 1 1 d . . . . .
H3 H 0.945496 0.536074 0.844829 0.024 Uiso 1 1 calc R U . . .
C4 C 0.91918(14) 0.5304(2) 0.74429(15) 0.0204(6) Uani 1 1 d . . . . .
C5 C 0.86710(14) 0.5368(2) 0.69339(15) 0.0209(6) Uani 1 1 d . . . . .
H5 H 0.870620 0.525647 0.648878 0.025 Uiso 1 1 calc R U . . .
C6 C 0.80984(14) 0.5585(2) 0.70402(14) 0.0185(6) Uani 1 1 d . . . . .
C7 C 0.98212(14) 0.5062(2) 0.73247(15) 0.0229(6) Uani 1 1 d . . . . .
C8 C 0.98340(19) 0.5163(4) 0.6585(2) 0.0525(12) Uani 1 1 d . . . . .
H8A H 0.953529 0.467954 0.631844 0.079 Uiso 1 1 calc R U . . .
H8B H 0.973573 0.589285 0.643608 0.079 Uiso 1 1 calc R U . . .
H8C H 1.023927 0.498234 0.652909 0.079 Uiso 1 1 calc R U . . .
C9 C 0.99953(18) 0.3925(3) 0.7543(2) 0.0392(9) Uani 1 1 d . . . . .
H9A H 0.969261 0.343637 0.728797 0.059 Uiso 1 1 calc R U . . .
H9B H 1.039387 0.376124 0.746140 0.059 Uiso 1 1 calc R U . . .
H9C H 1.001091 0.384975 0.801996 0.059 Uiso 1 1 calc R U . . .
C10 C 1.02901(18) 0.5824(3) 0.7720(3) 0.0522(11) Uani 1 1 d . . . . .
H10A H 1.017745 0.655222 0.757881 0.078 Uiso 1 1 calc R U . . .
H10B H 1.030594 0.574958 0.819676 0.078 Uiso 1 1 calc R U . . .
H10C H 1.068891 0.566107 0.763819 0.078 Uiso 1 1 calc R U . . .
C11 C 0.85451(14) 0.5635(2) 0.89371(14) 0.0196(6) Uani 1 1 d . . . . .
H11 H 0.892714 0.554100 0.924044 0.023 Uiso 1 1 calc R U . . .
C12 C 0.81921(14) 0.5677(2) 0.99163(14) 0.0219(6) Uani 1 1 d . . . . .
C13 C 0.83064(15) 0.4671(3) 1.01854(16) 0.0261(7) Uani 1 1 d . . . . .
H13 H 0.833687 0.408683 0.990439 0.031 Uiso 1 1 calc R U . . .
C14 C 0.83763(15) 0.4517(3) 1.08680(16) 0.0298(7) Uani 1 1 d . . . . .
H14 H 0.846992 0.383443 1.105808 0.036 Uiso 1 1 calc R U . . .
C15 C 0.83078(16) 0.5371(3) 1.12679(16) 0.0315(7) Uani 1 1 d . . . . .
H15 H 0.833777 0.526801 1.173103 0.038 Uiso 1 1 calc R U . . .
C16 C 0.81966(15) 0.6367(3) 1.09947(16) 0.0297(7) Uani 1 1 d . . . . .
H16 H 0.815528 0.694417 1.127650 0.036 Uiso 1 1 calc R U . . .
C17 C 0.81427(14) 0.6554(3) 1.03141(15) 0.0247(6) Uani 1 1 d . . . . .
C18 C 0.80900(15) 0.7676(2) 1.00508(16) 0.0254(6) Uani 1 1 d . . . . .
H18A H 0.776990 0.805440 1.021284 0.030 Uiso 1 1 calc R U . . .
H18B H 0.797130 0.766366 0.955720 0.030 Uiso 1 1 calc R U . . .
C19 C 0.86963(15) 0.8271(3) 1.02813(16) 0.0269(7) Uani 1 1 d . . . . .
H19A H 0.864100 0.901269 1.012310 0.032 Uiso 1 1 calc R U . . .
H19B H 0.880969 0.828472 1.077511 0.032 Uiso 1 1 calc R U . . .
C20 C 0.92079(15) 0.7779(2) 1.00301(16) 0.0255(6) Uani 1 1 d . . . . .
C21 C 0.95970(16) 0.7042(3) 1.04145(17) 0.0309(7) Uani 1 1 d . . . . .
H21 H 0.954618 0.686535 1.084604 0.037 Uiso 1 1 calc R U . . .
C22 C 1.00566(17) 0.6561(3) 1.01797(18) 0.0366(8) Uani 1 1 d . . . . .
H22 H 1.031962 0.606744 1.045157 0.044 Uiso 1 1 calc R U . . .
C23 C 1.01312(16) 0.6803(3) 0.95466(18) 0.0347(8) Uani 1 1 d . . . . .
H23 H 1.044618 0.647642 0.938525 0.042 Uiso 1 1 calc R U . . .
C24 C 0.97453(16) 0.7523(3) 0.91497(17) 0.0292(7) Uani 1 1 d . . . . .
H24 H 0.979391 0.768130 0.871469 0.035 Uiso 1 1 calc R U . . .
C25 C 0.92864(15) 0.8014(2) 0.93868(16) 0.0252(6) Uani 1 1 d . . . . .
C26 C 0.85893(13) 0.8559(2) 0.84336(15) 0.0218(6) Uani 1 1 d . . . . .
H26 H 0.863191 0.787323 0.826107 0.026 Uiso 1 1 calc R U . . .
C27 C 0.76474(13) 0.8873(2) 0.75713(14) 0.0183(6) Uani 1 1 d . . . . .
C28 C 0.81610(14) 0.9303(2) 0.80287(14) 0.0198(6) Uani 1 1 d . . . . .
C29 C 0.82199(14) 1.0393(2) 0.81224(14) 0.0207(6) Uani 1 1 d . . . . .
H29 H 0.857068 1.065874 0.842456 0.025 Uiso 1 1 calc R U . . .
C30 C 0.77820(14) 1.1116(2) 0.77886(14) 0.0208(6) Uani 1 1 d . . . . .
C31 C 0.72612(14) 1.0685(2) 0.73921(15) 0.0211(6) Uani 1 1 d . . . . .
H31 H 0.694560 1.115070 0.718024 0.025 Uiso 1 1 calc R U . . .
C32 C 0.71761(14) 0.9586(2) 0.72871(14) 0.0201(6) Uani 1 1 d . . . . .
C33 C 0.78868(15) 1.2316(2) 0.78805(16) 0.0243(6) Uani 1 1 d . . . . .
C34 C 0.73348(16) 1.2951(2) 0.75078(18) 0.0309(7) Uani 1 1 d . . . . .
H34A H 0.724610 1.277195 0.703220 0.046 Uiso 1 1 calc R U . . .
H34B H 0.698366 1.277617 0.768840 0.046 Uiso 1 1 calc R U . . .
H34C H 0.742171 1.370980 0.756462 0.046 Uiso 1 1 calc R U . . .
C35 C 0.80154(18) 1.2610(3) 0.86221(18) 0.0343(8) Uani 1 1 d . . . . .
H35A H 0.836764 1.221095 0.886814 0.051 Uiso 1 1 calc R U . . .
H35B H 0.809946 1.337080 0.867413 0.051 Uiso 1 1 calc R U . . .
H35C H 0.766142 1.243716 0.879791 0.051 Uiso 1 1 calc R U . . .
C36 C 0.84345(18) 1.2626(3) 0.7604(2) 0.0378(9) Uani 1 1 d . . . . .
H36A H 0.879135 1.222577 0.783742 0.057 Uiso 1 1 calc R U . . .
H36B H 0.834891 1.246358 0.712575 0.057 Uiso 1 1 calc R U . . .
H36C H 0.851300 1.338586 0.767070 0.057 Uiso 1 1 calc R U . . .
C37 C 0.65855(14) 0.9249(2) 0.69157(15) 0.0215(6) Uani 1 1 d . . . . .
H37 H 0.631040 0.979083 0.672036 0.026 Uiso 1 1 calc R U . . .
C38 C 0.57750(14) 0.8160(2) 0.64580(16) 0.0241(6) Uani 1 1 d . . . . .
C39 C 0.53510(15) 0.7842(2) 0.68119(18) 0.0284(7) Uani 1 1 d . . . . .
H39 H 0.547296 0.773113 0.728001 0.034 Uiso 1 1 calc R U . . .
C40 C 0.47491(16) 0.7688(3) 0.6478(2) 0.0369(8) Uani 1 1 d . . . . .
H40 H 0.445974 0.746464 0.671622 0.044 Uiso 1 1 calc R U . . .
C41 C 0.45756(17) 0.7862(3) 0.5802(2) 0.0437(10) Uani 1 1 d . . . . .
H41 H 0.416434 0.776376 0.557293 0.052 Uiso 1 1 calc R U . . .
C42 C 0.49998(17) 0.8179(3) 0.54509(19) 0.0415(9) Uani 1 1 d . . . . .
H42 H 0.487201 0.830058 0.498425 0.050 Uiso 1 1 calc R U . . .
C43 C 0.56091(15) 0.8324(3) 0.57691(16) 0.0291(7) Uani 1 1 d . . . . .
C44 C 0.60672(17) 0.8600(3) 0.53672(16) 0.0320(7) Uani 1 1 d . . . . .
H44A H 0.624943 0.929524 0.551953 0.038 Uiso 1 1 calc R U . . .
H44B H 0.585191 0.867423 0.489282 0.038 Uiso 1 1 calc R U . . .
C45 C 0.65809(15) 0.7783(3) 0.54166(15) 0.0257(6) Uani 1 1 d . . . . .
H45A H 0.679547 0.792743 0.505938 0.031 Uiso 1 1 calc R U . . .
H45B H 0.687589 0.787360 0.585014 0.031 Uiso 1 1 calc R U . . .
C46 C 0.63637(14) 0.6652(3) 0.53570(15) 0.0241(6) Uani 1 1 d . . . . .
C47 C 0.58938(15) 0.6330(3) 0.48198(16) 0.0292(7) Uani 1 1 d . . . . .
H47 H 0.572038 0.683574 0.448900 0.035 Uiso 1 1 calc R U . . .
C48 C 0.56749(15) 0.5306(3) 0.47551(16) 0.0307(7) Uani 1 1 d . . . . .
H48 H 0.535104 0.512152 0.438966 0.037 Uiso 1 1 calc R U . . .
C49 C 0.59265(16) 0.4548(3) 0.52217(17) 0.0309(7) Uani 1 1 d . . . . .
H49 H 0.577433 0.384463 0.518186 0.037 Uiso 1 1 calc R U . . .
C50 C 0.64029(15) 0.4825(3) 0.57484(16) 0.0257(6) Uani 1 1 d . . . . .
H50 H 0.658534 0.430321 0.606379 0.031 Uiso 1 1 calc R U . . .
C51 C 0.66177(14) 0.5870(2) 0.58190(14) 0.0204(6) Uani 1 1 d . . . . .
C52 C 0.75923(14) 0.5607(2) 0.64556(14) 0.0191(6) Uani 1 1 d . . . . .
H52 H 0.763871 0.521444 0.607754 0.023 Uiso 1 1 calc R U . . .
N5 N 0.61899(12) 0.5898(2) 0.71692(12) 0.0232(5) Uani 1 1 d . . . . .
C53 C 0.58960(15) 0.5169(3) 0.71310(16) 0.0278(7) Uani 1 1 d . . . . .
C54 C 0.5518(2) 0.4227(3) 0.7072(2) 0.0465(10) Uani 1 1 d . . . . .
H54A H 0.509025 0.443514 0.697200 0.070 Uiso 1 1 calc R U . . .
H54B H 0.561713 0.383226 0.749295 0.070 Uiso 1 1 calc R U . . .
H54C H 0.559252 0.377832 0.671144 0.070 Uiso 1 1 calc R U . . .
N6A N 0.7793(3) 0.3333(5) 0.5544(3) 0.0653(9) Uiso 0.75 1 d D U P A 1
C55A C 0.7424(4) 0.2636(6) 0.5566(4) 0.0653(9) Uiso 0.75 1 d D U P A 1
C56A C 0.7030(4) 0.1828(6) 0.5619(4) 0.0653(9) Uiso 0.75 1 d D U P A 1
H56A H 0.722961 0.133512 0.596913 0.098 Uiso 0.75 1 calc R U P A 1
H56B H 0.691293 0.145138 0.519278 0.098 Uiso 0.75 1 calc R U P A 1
H56C H 0.666791 0.212343 0.573345 0.098 Uiso 0.75 1 calc R U P A 1
C55B C 0.7139(10) 0.2219(16) 0.5516(12) 0.0653(9) Uiso 0.25 1 d D U P B 2
N6B N 0.6862(8) 0.1470(14) 0.5631(10) 0.0653(9) Uiso 0.25 1 d D U P B 2
C56B C 0.7542(10) 0.3075(16) 0.5487(13) 0.0653(9) Uiso 0.25 1 d D U P B 2
H56D H 0.734637 0.374604 0.555049 0.098 Uiso 0.25 1 calc R U P B 2
H56E H 0.764545 0.307670 0.505112 0.098 Uiso 0.25 1 calc R U P B 2
H56F H 0.791284 0.298949 0.583966 0.098 Uiso 0.25 1 calc R U P B 2
N7 N 0.5736(2) 1.1943(3) 0.6312(2) 0.0659(11) Uani 1 1 d . . . . .
C57 C 0.5353(2) 1.1420(4) 0.6441(2) 0.0492(10) Uani 1 1 d . . . . .
C58 C 0.4887(2) 1.0769(4) 0.6573(3) 0.0544(11) Uani 1 1 d . . . . .
H58A H 0.451563 1.118686 0.652613 0.082 Uiso 1 1 calc R U . . .
H58B H 0.501092 1.049220 0.702880 0.082 Uiso 1 1 calc R U . . .
H58C H 0.481298 1.017871 0.625608 0.082 Uiso 1 1 calc R U . . .
N8 N 0.5931(2) 1.0342(4) 0.8090(2) 0.0670(12) Uani 1 1 d . . . . .
C59 C 0.6380(2) 1.0289(3) 0.8512(2) 0.0498(10) Uani 1 1 d . . . . .
C60 C 0.6932(2) 1.0242(3) 0.9025(2) 0.0539(12) Uani 1 1 d . . . . .
H60A H 0.726016 0.997158 0.883456 0.081 Uiso 1 1 calc R U . . .
H60B H 0.687604 0.976993 0.938260 0.081 Uiso 1 1 calc R U . . .
H60C H 0.703657 1.095346 0.920565 0.081 Uiso 1 1 calc R U . . .
Br1 Br 0.66848(2) 0.74843(2) 0.85268(2) 0.02530(8) Uani 1 1 d . . . . .
Br2 Br 0.66529(2) 0.44109(3) 0.88948(2) 0.03164(9) Uani 1 1 d . . . . .
N1 N 0.80855(12) 0.57888(19) 0.92005(12) 0.0206(5) Uani 1 1 d . . . . .
N2 N 0.89076(12) 0.8803(2) 0.90114(13) 0.0259(6) Uani 1 1 d . . . . .
N3 N 0.63925(11) 0.82836(19) 0.68215(12) 0.0200(5) Uani 1 1 d . . . . .
N4 N 0.70891(11) 0.61054(18) 0.64019(12) 0.0193(5) Uani 1 1 d . . . . .
O1 O 0.74674(9) 0.58191(15) 0.77974(10) 0.0183(4) Uani 1 1 d . . . . .
O2 O 0.76281(9) 0.78605(15) 0.74410(10) 0.0199(4) Uani 1 1 d . . . . .
Zn1 Zn 0.72231(2) 0.58441(3) 0.86583(2) 0.02121(9) Uani 1 1 d . . . . .
Co1 Co 0.69025(2) 0.69848(3) 0.72103(2) 0.01783(9) Uani 1 1 d . . . . .
C62 C 0.9218(9) 1.0987(17) 0.9925(9) 0.0653(9) Uiso 0.25 1 d D U P . .
H62A H 0.938374 1.155632 0.969702 0.098 Uiso 0.25 1 calc R U P . .
H62B H 0.894861 1.054222 0.959319 0.098 Uiso 0.25 1 calc R U P . .
H62C H 0.955083 1.055500 1.018110 0.098 Uiso 0.25 1 calc R U P . .
C61 C 0.8871(9) 1.1453(17) 1.0383(9) 0.0653(9) Uiso 0.25 1 d D U P . .
N9 N 0.8668(8) 1.1839(14) 1.0807(8) 0.0653(9) Uiso 0.25 1 d D U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.313(3) . ?
C1 C2 1.426(4) . ?
C1 C6 1.429(4) . ?
C2 C3 1.404(4) . ?
C2 C11 1.450(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 C7 1.534(4) . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 C52 1.457(4) . ?
C7 C10 1.522(5) . ?
C7 C9 1.528(4) . ?
C7 C8 1.537(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N1 1.298(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(4) . ?
C12 C17 1.398(4) . ?
C12 N1 1.445(4) . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.512(4) . ?
C18 C19 1.541(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.511(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.395(5) . ?
C20 C25 1.410(4) . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(5) . ?
C24 H24 0.9500 . ?
C25 N2 1.421(4) . ?
C26 N2 1.278(4) . ?
C26 C28 1.464(4) . ?
C26 H26 0.9500 . ?
C27 O2 1.305(3) . ?
C27 C32 1.415(4) . ?
C27 C28 1.424(4) . ?
C28 C29 1.391(4) . ?
C29 C30 1.405(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(4) . ?
C30 C33 1.539(4) . ?
C31 C32 1.411(4) . ?
C31 H31 0.9500 . ?
C32 C37 1.443(4) . ?
C33 C34 1.533(5) . ?
C33 C35 1.533(5) . ?
C33 C36 1.534(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N3 1.294(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.395(5) . ?
C38 C43 1.397(5) . ?
C38 N3 1.434(4) . ?
C39 C40 1.391(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.513(5) . ?
C44 C45 1.542(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.506(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C51 1.399(4) . ?
C46 C47 1.406(5) . ?
C47 C48 1.380(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.402(4) . ?
C50 H50 0.9500 . ?
C51 N4 1.441(4) . ?
C52 N4 1.285(4) . ?
C52 H52 0.9500 . ?
N5 C53 1.128(4) . ?
N5 Co1 2.108(3) . ?
C53 C54 1.455(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N6A C55A 1.223(8) . ?
C55A C56A 1.377(9) . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C55B N6B 1.189(15) . ?
C55B C56B 1.427(15) . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
N7 C57 1.171(6) . ?
C57 C58 1.414(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N8 C59 1.176(6) . ?
C59 C60 1.439(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
Br1 Zn1 2.3873(4) . ?
Br1 Co1 2.9383(5) . ?
Br2 Zn1 2.3412(5) . ?
N1 Zn1 2.015(3) . ?
N3 Co1 2.058(2) . ?
N4 Co1 2.126(2) . ?
O1 Zn1 1.9792(19) . ?
O1 Co1 2.133(2) . ?
O2 Co1 1.947(2) . ?
C62 C61 1.486(15) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C61 N9 1.184(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 123.5(2) . . ?
O1 C1 C6 119.6(3) . . ?
C2 C1 C6 116.8(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 C11 115.7(3) . . ?
C1 C2 C11 124.7(3) . . ?
C4 C3 C2 123.8(3) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C5 C4 C3 115.8(3) . . ?
C5 C4 C7 123.5(3) . . ?
C3 C4 C7 120.6(3) . . ?
C4 C5 C6 123.6(3) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 C52 117.2(3) . . ?
C1 C6 C52 122.3(3) . . ?
C10 C7 C9 109.6(3) . . ?
C10 C7 C4 110.4(3) . . ?
C9 C7 C4 109.1(2) . . ?
C10 C7 C8 107.8(3) . . ?
C9 C7 C8 107.9(3) . . ?
C4 C7 C8 112.0(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C2 127.5(3) . . ?
N1 C11 H11 116.2 . . ?
C2 C11 H11 116.2 . . ?
C13 C12 C17 121.6(3) . . ?
C13 C12 N1 117.9(3) . . ?
C17 C12 N1 120.3(3) . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C16 117.0(3) . . ?
C12 C17 C18 122.8(3) . . ?
C16 C17 C18 119.9(3) . . ?
C17 C18 C19 110.8(3) . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 113.3(3) . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C25 118.2(3) . . ?
C21 C20 C19 120.9(3) . . ?
C25 C20 C19 120.8(3) . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.3(3) . . ?
C24 C25 N2 121.8(3) . . ?
C20 C25 N2 117.8(3) . . ?
N2 C26 C28 122.1(3) . . ?
N2 C26 H26 118.9 . . ?
C28 C26 H26 118.9 . . ?
O2 C27 C32 123.5(3) . . ?
O2 C27 C28 119.5(3) . . ?
C32 C27 C28 117.0(3) . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 C26 121.7(3) . . ?
C27 C28 C26 117.7(3) . . ?
C28 C29 C30 122.7(3) . . ?
C28 C29 H29 118.6 . . ?
C30 C29 H29 118.6 . . ?
C31 C30 C29 116.3(3) . . ?
C31 C30 C33 123.1(3) . . ?
C29 C30 C33 120.6(3) . . ?
C30 C31 C32 123.0(3) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C31 C32 C27 119.9(3) . . ?
C31 C32 C37 116.6(3) . . ?
C27 C32 C37 123.4(3) . . ?
C34 C33 C35 108.4(3) . . ?
C34 C33 C36 108.5(3) . . ?
C35 C33 C36 109.1(3) . . ?
C34 C33 C30 111.6(3) . . ?
C35 C33 C30 110.4(2) . . ?
C36 C33 C30 108.7(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C32 126.6(3) . . ?
N3 C37 H37 116.7 . . ?
C32 C37 H37 116.7 . . ?
C39 C38 C43 121.3(3) . . ?
C39 C38 N3 117.8(3) . . ?
C43 C38 N3 120.8(3) . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C39 119.6(4) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.3(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C43 121.5(4) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C38 117.4(3) . . ?
C42 C43 C44 120.3(3) . . ?
C38 C43 C44 122.3(3) . . ?
C43 C44 C45 114.5(3) . . ?
C43 C44 H44A 108.6 . . ?
C45 C44 H44A 108.6 . . ?
C43 C44 H44B 108.6 . . ?
C45 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C46 C45 C44 113.6(3) . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C44 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C51 C46 C47 116.6(3) . . ?
C51 C46 C45 122.6(3) . . ?
C47 C46 C45 120.8(3) . . ?
C48 C47 C46 122.4(3) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C47 C48 C49 120.0(3) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 119.4(3) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C49 C50 C51 120.5(3) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C46 C51 C50 121.0(3) . . ?
C46 C51 N4 122.0(3) . . ?
C50 C51 N4 116.9(3) . . ?
N4 C52 C6 126.3(3) . . ?
N4 C52 H52 116.8 . . ?
C6 C52 H52 116.8 . . ?
C53 N5 Co1 165.8(3) . . ?
N5 C53 C54 179.2(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N6A C55A C56A 176.8(9) . . ?
C55A C56A H56A 109.5 . . ?
C55A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C55A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
N6B C55B C56B 170(2) . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
N7 C57 C58 177.9(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N8 C59 C60 178.9(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C11 N1 C12 117.0(3) . . ?
C11 N1 Zn1 123.0(2) . . ?
C12 N1 Zn1 118.60(19) . . ?
C26 N2 C25 118.5(3) . . ?
C37 N3 C38 115.9(2) . . ?
C37 N3 Co1 123.5(2) . . ?
C38 N3 Co1 120.52(18) . . ?
C52 N4 C51 116.2(2) . . ?
C52 N4 Co1 121.6(2) . . ?
C51 N4 Co1 121.11(18) . . ?
C1 O1 Zn1 127.44(18) . . ?
C1 O1 Co1 117.85(17) . . ?
Zn1 O1 Co1 103.93(8) . . ?
C27 O2 Co1 126.32(19) . . ?
O1 Zn1 N1 93.30(9) . . ?
O1 Zn1 Br2 117.30(6) . . ?
N1 Zn1 Br2 111.71(7) . . ?
O1 Zn1 Br1 98.93(6) . . ?
N1 Zn1 Br1 119.85(7) . . ?
Br2 Zn1 Br1 113.655(18) . . ?
O2 Co1 N3 90.50(9) . . ?
O2 Co1 N5 167.52(9) . . ?
N3 Co1 N5 98.47(10) . . ?
O2 Co1 N4 100.14(9) . . ?
N3 Co1 N4 107.92(9) . . ?
N5 Co1 N4 85.40(9) . . ?
O2 Co1 O1 83.79(8) . . ?
N3 Co1 O1 168.33(9) . . ?
N5 Co1 O1 85.80(9) . . ?
N4 Co1 O1 83.16(8) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N9 C61 C62 171(2) . . ?

_refine_diff_density_max         1.436
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_4tBu
_database_code_depnum_ccdc_archive 'CCDC 1849421'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-08-27 downloaded from the CCDC.
;

_vrf_PLAT315_4tBu                
;
RESPONSE: This is the central carbon atom of a poorly
resolved  MeCN molecule to which hydrogen atoms have 
not been added. 
Addition of hydrogen atoms to this a linear molecule) 
has not been carried out as there is 
not basis for their location in the data or in the 
molecular geometry. Refinements with the CH3 group
allowed to rotated do not converge. 
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C52 H52 Br Co N4 O2, C2 H3 Br3 Co0.68 N Zn0.32, 0.25 CH3CN
;
_chemical_formula_sum            'C54.50 H55 Br4 Co1.68 N5.25 O2 Zn0.32'
_chemical_formula_weight         1255.07

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'
Zn Zn 0.2839 1.4301 '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                   10.7788(5)
_cell_length_b                   12.2801(6)
_cell_length_c                   21.8831(10)
_cell_angle_alpha                84.218(4)
_cell_angle_beta                 88.620(4)
_cell_angle_gamma                66.052(4)
_cell_volume                     2633.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11562
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      29.5

_exptl_crystal_description       'block cut from needle'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             1259
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    3.755
_shelx_estimated_absorpt_T_min   0.551
_shelx_estimated_absorpt_T_max   0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_T_max  0.627
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            18214
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.824
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             10647
_reflns_number_gt                7128
_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       'Stoe X-AREA'
_computing_cell_refinement       'Stoe X-AREA'
_computing_data_reduction        
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10647
_refine_ls_number_parameters     626
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_restrained_S_all      0.852
_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
C1 C 0.5819(4) 0.4966(3) 0.37828(15) 0.0163(7) Uani 1 1 d . . . . .
C2 C 0.6799(4) 0.4407(3) 0.42679(15) 0.0171(7) Uani 1 1 d . . . . .
C3 C 0.7904(4) 0.3298(3) 0.42071(16) 0.0204(8) Uani 1 1 d . . . . .
H3 H 0.853571 0.294562 0.454005 0.024 Uiso 1 1 calc R U . . .
C4 C 0.8106(4) 0.2706(3) 0.36860(16) 0.0202(8) Uani 1 1 d . . . . .
C5 C 0.7144(4) 0.3271(3) 0.32066(16) 0.0194(8) Uani 1 1 d . . . . .
H5 H 0.725570 0.288790 0.284062 0.023 Uiso 1 1 calc R U . . .
C6 C 0.6029(3) 0.4367(3) 0.32392(15) 0.0167(7) Uani 1 1 d . . . . .
C7 C 0.9342(4) 0.1536(4) 0.35966(17) 0.0252(9) Uani 1 1 d . . . . .
C8 C 1.0337(5) 0.1840(4) 0.3167(2) 0.0405(11) Uani 1 1 d . . . . .
H8A H 0.988587 0.221343 0.276995 0.061 Uiso 1 1 calc R U . . .
H8B H 1.113324 0.110415 0.310528 0.061 Uiso 1 1 calc R U . . .
H8C H 1.062547 0.239567 0.335234 0.061 Uiso 1 1 calc R U . . .
C9 C 1.0068(5) 0.0916(5) 0.4204(2) 0.0486(14) Uani 1 1 d . . . . .
H9A H 1.041723 0.143547 0.438564 0.073 Uiso 1 1 calc R U . . .
H9B H 1.082426 0.016031 0.413111 0.073 Uiso 1 1 calc R U . . .
H9C H 0.942931 0.075280 0.448552 0.073 Uiso 1 1 calc R U . . .
C10 C 0.8910(5) 0.0660(4) 0.3297(2) 0.0457(13) Uani 1 1 d . . . . .
H10A H 0.826200 0.047047 0.356059 0.069 Uiso 1 1 calc R U . . .
H10B H 0.971069 -0.007746 0.324364 0.069 Uiso 1 1 calc R U . . .
H10C H 0.848162 0.102864 0.289504 0.069 Uiso 1 1 calc R U . . .
C11 C 0.5177(4) 0.4842(3) 0.26902(16) 0.0173(7) Uani 1 1 d . . . . .
H11 H 0.540775 0.435034 0.236112 0.021 Uiso 1 1 calc R U . . .
C12 C 0.3562(3) 0.6150(3) 0.19738(15) 0.0168(8) Uani 1 1 d . . . . .
C13 C 0.3985(4) 0.6892(3) 0.15794(16) 0.0181(8) Uani 1 1 d . . . . .
H13 H 0.464532 0.714755 0.171480 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3435(4) 0.7260(3) 0.09858(16) 0.0207(8) Uani 1 1 d . . . . .
H14 H 0.372394 0.776067 0.071368 0.025 Uiso 1 1 calc R U . . .
C15 C 0.2464(4) 0.6889(3) 0.07955(16) 0.0236(9) Uani 1 1 d . . . . .
H15 H 0.206845 0.714822 0.039512 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2076(4) 0.6138(3) 0.11925(17) 0.0223(8) Uani 1 1 d . . . . .
H16 H 0.142317 0.587829 0.105339 0.027 Uiso 1 1 calc R U . . .
C17 C 0.2605(4) 0.5747(3) 0.17892(16) 0.0177(8) Uani 1 1 d . . . . .
C18 C 0.2124(4) 0.4962(3) 0.22102(16) 0.0186(8) Uani 1 1 d . . . . .
H18A H 0.287347 0.444779 0.249857 0.022 Uiso 1 1 calc R U . . .
H18B H 0.190184 0.443132 0.196247 0.022 Uiso 1 1 calc R U . . .
C19 C 0.0863(4) 0.5662(3) 0.25863(16) 0.0182(7) Uani 1 1 d . . . . .
H19A H 0.071178 0.509470 0.290208 0.022 Uiso 1 1 calc R U . . .
H19B H 0.105260 0.625087 0.280209 0.022 Uiso 1 1 calc DR U . . .
C20 C -0.0423(4) 0.6318(3) 0.21999(16) 0.0175(7) Uani 1 1 d . . . . .
C21 C -0.1201(4) 0.5702(3) 0.20617(16) 0.0192(8) Uani 1 1 d . . . . .
H21 H -0.091522 0.488397 0.221473 0.023 Uiso 1 1 calc R U . . .
C22 C -0.2382(4) 0.6250(3) 0.17069(16) 0.0203(8) Uani 1 1 d . . . . .
H22 H -0.288473 0.580503 0.161326 0.024 Uiso 1 1 calc R U . . .
C23 C -0.2829(4) 0.7455(3) 0.14883(16) 0.0222(8) Uani 1 1 d . . . . .
H23 H -0.364685 0.783542 0.125145 0.027 Uiso 1 1 calc R U . . .
C24 C -0.2087(4) 0.8096(3) 0.16152(16) 0.0210(8) Uani 1 1 d . . . . .
H24 H -0.239453 0.891893 0.146840 0.025 Uiso 1 1 calc R U . . .
C25 C -0.0883(4) 0.7530(3) 0.19598(16) 0.0174(7) Uani 1 1 d . . . . .
C26 C 0.0020(3) 0.9012(3) 0.16716(16) 0.0165(7) Uani 1 1 d . . . . .
H26 H -0.058943 0.930132 0.132837 0.020 Uiso 1 1 calc R U . . .
C27 C 0.1974(3) 0.9069(3) 0.22216(15) 0.0153(7) Uani 1 1 d . . . . .
C28 C 0.0972(4) 0.9526(3) 0.17301(16) 0.0169(7) Uani 1 1 d . . . . .
C29 C 0.1002(4) 1.0389(3) 0.12610(16) 0.0176(8) Uani 1 1 d . . . . .
H29 H 0.032130 1.067223 0.094616 0.021 Uiso 1 1 calc R U . . .
C30 C 0.1993(4) 1.0836(3) 0.12451(16) 0.0165(7) Uani 1 1 d . . . . .
C31 C 0.2962(4) 1.0396(3) 0.17230(16) 0.0178(8) Uani 1 1 d . . . . .
H31 H 0.364140 1.070235 0.172599 0.021 Uiso 1 1 calc R U . . .
C32 C 0.2990(3) 0.9528(3) 0.21983(15) 0.0165(7) Uani 1 1 d . . . . .
C33 C 0.2033(4) 1.1797(3) 0.07486(16) 0.0183(8) Uani 1 1 d . . . . .
C34 C 0.3424(4) 1.1319(4) 0.04344(17) 0.0233(8) Uani 1 1 d . . . . .
H34A H 0.414841 1.112201 0.074214 0.035 Uiso 1 1 calc R U . . .
H34B H 0.346403 1.193252 0.012118 0.035 Uiso 1 1 calc R U . . .
H34C H 0.354410 1.059806 0.024035 0.035 Uiso 1 1 calc R U . . .
C35 C 0.1846(4) 1.2928(3) 0.10590(17) 0.0229(8) Uani 1 1 d . . . . .
H35A H 0.099068 1.319951 0.128143 0.034 Uiso 1 1 calc R U . . .
H35B H 0.182679 1.356308 0.074470 0.034 Uiso 1 1 calc R U . . .
H35C H 0.260364 1.273958 0.134754 0.034 Uiso 1 1 calc R U . . .
C36 C 0.0909(4) 1.2141(3) 0.02587(16) 0.0228(8) Uani 1 1 d . . . . .
H36A H 0.100563 1.143019 0.006095 0.034 Uiso 1 1 calc R U . . .
H36B H 0.098138 1.274688 -0.005047 0.034 Uiso 1 1 calc R U . . .
H36C H 0.002021 1.246682 0.045249 0.034 Uiso 1 1 calc R U . . .
C37 C 0.4072(3) 0.9147(3) 0.26521(15) 0.0171(7) Uani 1 1 d . . . . .
H37 H 0.466886 0.954397 0.261187 0.020 Uiso 1 1 calc R U . . .
C38 C 0.5492(4) 0.8122(3) 0.34867(15) 0.0191(8) Uani 1 1 d . . . . .
C39 C 0.6783(4) 0.7543(4) 0.32511(18) 0.0356(11) Uani 1 1 d . . . . .
H39 H 0.688148 0.726293 0.285618 0.043 Uiso 1 1 calc R U . . .
C40 C 0.7923(4) 0.7378(5) 0.35941(19) 0.0464(14) Uani 1 1 d . . . . .
H40 H 0.880158 0.698737 0.343178 0.056 Uiso 1 1 calc R U . . .
C41 C 0.7789(4) 0.7774(4) 0.41659(17) 0.0311(10) Uani 1 1 d . . . . .
H41 H 0.857128 0.766305 0.439844 0.037 Uiso 1 1 calc R U . . .
C42 C 0.6515(4) 0.8332(3) 0.44013(16) 0.0215(8) Uani 1 1 d . . . . .
H42 H 0.643003 0.860611 0.479716 0.026 Uiso 1 1 calc R U . . .
C43 C 0.5342(4) 0.8505(3) 0.40720(16) 0.0175(7) Uani 1 1 d . . . . .
C44 C 0.3961(4) 0.9125(3) 0.43516(16) 0.0202(8) Uani 1 1 d . . . . .
H44A H 0.326272 0.940825 0.401913 0.024 Uiso 1 1 calc R U . . .
H44B H 0.394020 0.983916 0.453308 0.024 Uiso 1 1 calc R U . . .
C45 C 0.3580(4) 0.8340(3) 0.48503(16) 0.0226(8) Uani 1 1 d . . . . .
H45A H 0.267791 0.882448 0.501159 0.027 Uiso 1 1 calc R U . . .
H45B H 0.350691 0.766908 0.466097 0.027 Uiso 1 1 calc DR U . . .
C46 C 0.4588(4) 0.7839(3) 0.53758(16) 0.0208(8) Uani 1 1 d . . . . .
C47 C 0.4527(4) 0.8539(4) 0.58548(17) 0.0275(9) Uani 1 1 d . . . . .
H47 H 0.379174 0.930071 0.585754 0.033 Uiso 1 1 calc R U . . .
C48 C 0.5487(5) 0.8167(4) 0.63189(17) 0.0309(10) Uani 1 1 d . . . . .
H48 H 0.542081 0.866912 0.663219 0.037 Uiso 1 1 calc R U . . .
C49 C 0.6561(5) 0.7041(4) 0.63250(17) 0.0311(10) Uani 1 1 d . . . . .
H49 H 0.723764 0.678455 0.664084 0.037 Uiso 1 1 calc R U . . .
C50 C 0.6652(5) 0.6299(4) 0.58790(16) 0.0275(9) Uani 1 1 d . . . . .
H50 H 0.736571 0.552163 0.589552 0.033 Uiso 1 1 calc R U . . .
C51 C 0.5685(4) 0.6701(3) 0.54018(16) 0.0208(8) Uani 1 1 d . . . . .
C52 C 0.6738(4) 0.4964(3) 0.48113(16) 0.0193(8) Uani 1 1 d . . . . .
H52 H 0.741804 0.455985 0.512053 0.023 Uiso 1 1 calc R U . . .
C61 C 0.4226(4) 0.4025(3) 0.02715(17) 0.0218(8) Uani 1 1 d . . . . .
C62 C 0.3253(5) 0.4589(4) -0.02351(17) 0.0313(10) Uani 1 1 d . . . . .
H62A H 0.372629 0.473080 -0.060210 0.047 Uiso 1 1 calc R U . . .
H62B H 0.256650 0.535362 -0.012469 0.047 Uiso 1 1 calc R U . . .
H62C H 0.280980 0.406156 -0.031948 0.047 Uiso 1 1 calc R U . . .
N1 N 0.4135(3) 0.5862(3) 0.25954(12) 0.0149(6) Uani 1 1 d . . . . .
N2 N -0.0072(3) 0.8170(3) 0.20582(13) 0.0165(6) Uani 1 1 d D . . . .
N3 N 0.4321(3) 0.8320(3) 0.31099(13) 0.0181(6) Uani 1 1 d . . . . .
N4 N 0.5792(3) 0.6009(3) 0.49075(13) 0.0197(7) Uani 1 1 d D . . . .
N5 N 0.5007(3) 0.3556(3) 0.06573(14) 0.0246(7) Uani 1 1 d . . . . .
O1 O 0.4796(2) 0.5975(2) 0.38500(10) 0.0191(5) Uani 1 1 d . . . . .
O2 O 0.1920(2) 0.8275(2) 0.26403(10) 0.0175(5) Uani 1 1 d . . . . .
Co1 Co 0.33917(5) 0.71056(4) 0.32421(2) 0.01573(11) Uani 1 1 d . . . . .
Co2 Co 0.65465(5) 0.22953(4) 0.12158(2) 0.0185(2) Uani 0.684(17) 1 d . . P . .
Zn2 Zn 0.65465(5) 0.22953(4) 0.12158(2) 0.0185(2) Uani 0.316(17) 1 d . . P . .
Br1 Br 0.14849(4) 0.72119(3) 0.39298(2) 0.02005(9) Uani 1 1 d . . . . .
Br2 Br 0.75254(4) 0.08691(3) 0.04929(2) 0.02371(9) Uani 1 1 d . . . . .
Br3 Br 0.55265(5) 0.16912(4) 0.20796(2) 0.03276(11) Uani 1 1 d . . . . .
Br5 Br 0.79849(4) 0.31933(3) 0.15182(2) 0.02190(9) Uani 1 1 d . . . . .
C100 C 0.9950(14) 0.5174(12) 0.5221(5) 0.067(3) Uiso 0.5 1 d D . P . .
N50 N 0.989(2) 0.5397(18) 0.5668(8) 0.061(5) Uiso 0.25 1 d D . P . .
H4 H 0.528(3) 0.625(4) 0.4542(19) 0.073 Uiso 1 1 d D U . . .
H2 H 0.044(6) 0.796(2) 0.239(2) 0.073 Uiso 1 1 d D 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
C1 O1 1.302(4) . ?
C1 C2 1.425(5) . ?
C1 C6 1.427(5) . ?
C2 C3 1.415(5) . ?
C2 C52 1.418(5) . ?
C3 C4 1.380(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(5) . ?
C4 C7 1.538(5) . ?
C5 C6 1.401(5) . ?
C5 H5 0.9500 . ?
C6 C11 1.451(5) . ?
C7 C9 1.523(6) . ?
C7 C10 1.540(6) . ?
C7 C8 1.543(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N1 1.299(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(5) . ?
C12 C17 1.395(5) . ?
C12 N1 1.457(4) . ?
C13 C14 1.394(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.501(5) . ?
C18 C19 1.550(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.516(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.392(5) . ?
C20 C25 1.412(5) . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(5) . ?
C24 H24 0.9500 . ?
C25 N2 1.424(5) . ?
C26 N2 1.303(5) . ?
C26 C28 1.419(5) . ?
C26 H26 0.9500 . ?
C27 O2 1.287(4) . ?
C27 C32 1.418(5) . ?
C27 C28 1.443(5) . ?
C28 C29 1.409(5) . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(5) . ?
C30 C33 1.535(5) . ?
C31 C32 1.404(5) . ?
C31 H31 0.9500 . ?
C32 C37 1.444(5) . ?
C33 C36 1.534(5) . ?
C33 C34 1.544(5) . ?
C33 C35 1.546(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N3 1.301(5) . ?
C37 H37 0.9500 . ?
C38 C43 1.392(5) . ?
C38 C39 1.394(5) . ?
C38 N3 1.446(4) . ?
C39 C40 1.388(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.371(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.399(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.516(5) . ?
C44 C45 1.542(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.502(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.405(5) . ?
C46 C51 1.414(5) . ?
C47 C48 1.373(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.396(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.376(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.397(5) . ?
C50 H50 0.9500 . ?
C51 N4 1.416(5) . ?
C52 N4 1.309(5) . ?
C52 H52 0.9500 . ?
C61 N5 1.139(5) . ?
C61 C62 1.456(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N1 Co1 2.090(3) . ?
N2 H2 0.87(4) . ?
N3 Co1 2.104(3) . ?
N4 H4 0.93(4) . ?
N5 Co2 2.067(3) . ?
O1 Co1 2.002(2) . ?
O2 Co1 2.045(2) . ?
Co1 Br1 2.4857(6) . ?
Co2 Br3 2.3688(6) . ?
Co2 Br5 2.3753(6) . ?
Co2 Br2 2.3793(6) . ?
C100 N50 1.037(14) . ?
C100 C100 1.08(2) 2_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 119.8(3) . . ?
O1 C1 C6 123.3(3) . . ?
C2 C1 C6 116.8(3) . . ?
C3 C2 C52 117.9(3) . . ?
C3 C2 C1 120.6(3) . . ?
C52 C2 C1 121.4(3) . . ?
C4 C3 C2 122.9(3) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 116.1(3) . . ?
C3 C4 C7 123.7(3) . . ?
C5 C4 C7 120.1(3) . . ?
C6 C5 C4 123.6(3) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 C11 116.0(3) . . ?
C1 C6 C11 124.0(3) . . ?
C9 C7 C4 111.8(3) . . ?
C9 C7 C10 108.3(4) . . ?
C4 C7 C10 110.8(3) . . ?
C9 C7 C8 109.1(4) . . ?
C4 C7 C8 108.4(3) . . ?
C10 C7 C8 108.5(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C6 127.7(3) . . ?
N1 C11 H11 116.2 . . ?
C6 C11 H11 116.2 . . ?
C13 C12 C17 121.7(3) . . ?
C13 C12 N1 116.1(3) . . ?
C17 C12 N1 122.1(3) . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 122.7(4) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C12 C17 C16 116.7(3) . . ?
C12 C17 C18 122.5(3) . . ?
C16 C17 C18 120.8(3) . . ?
C17 C18 C19 114.0(3) . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 113.7(3) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C25 117.1(3) . . ?
C21 C20 C19 119.2(3) . . ?
C25 C20 C19 123.7(3) . . ?
C22 C21 C20 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C20 121.4(3) . . ?
C24 C25 N2 119.7(3) . . ?
C20 C25 N2 118.9(3) . . ?
N2 C26 C28 124.3(3) . . ?
N2 C26 H26 117.9 . . ?
C28 C26 H26 117.9 . . ?
O2 C27 C32 124.2(3) . . ?
O2 C27 C28 119.7(3) . . ?
C32 C27 C28 116.1(3) . . ?
C29 C28 C26 118.1(3) . . ?
C29 C28 C27 121.4(3) . . ?
C26 C28 C27 120.1(3) . . ?
C30 C29 C28 122.0(3) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C31 116.6(3) . . ?
C29 C30 C33 123.1(3) . . ?
C31 C30 C33 120.2(3) . . ?
C30 C31 C32 123.9(3) . . ?
C30 C31 H31 118.1 . . ?
C32 C31 H31 118.1 . . ?
C31 C32 C27 120.0(3) . . ?
C31 C32 C37 117.3(3) . . ?
C27 C32 C37 122.7(3) . . ?
C36 C33 C30 112.4(3) . . ?
C36 C33 C34 108.9(3) . . ?
C30 C33 C34 109.0(3) . . ?
C36 C33 C35 108.5(3) . . ?
C30 C33 C35 108.6(3) . . ?
C34 C33 C35 109.6(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C32 127.3(3) . . ?
N3 C37 H37 116.4 . . ?
C32 C37 H37 116.4 . . ?
C43 C38 C39 120.3(3) . . ?
C43 C38 N3 121.0(3) . . ?
C39 C38 N3 118.7(3) . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 119.7(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C43 121.6(3) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C38 C43 C42 118.1(3) . . ?
C38 C43 C44 122.3(3) . . ?
C42 C43 C44 119.6(3) . . ?
C43 C44 C45 114.8(3) . . ?
C43 C44 H44A 108.6 . . ?
C45 C44 H44A 108.6 . . ?
C43 C44 H44B 108.6 . . ?
C45 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C46 C45 C44 113.3(3) . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C44 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 C51 116.3(3) . . ?
C47 C46 C45 120.2(3) . . ?
C51 C46 C45 123.3(3) . . ?
C48 C47 C46 122.7(4) . . ?
C48 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
C47 C48 C49 119.2(4) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C50 C49 C48 120.8(4) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 119.3(4) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C50 C51 C46 121.6(3) . . ?
C50 C51 N4 121.5(3) . . ?
C46 C51 N4 116.9(3) . . ?
N4 C52 C2 123.2(3) . . ?
N4 C52 H52 118.4 . . ?
C2 C52 H52 118.4 . . ?
N5 C61 C62 177.9(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C11 N1 C12 115.1(3) . . ?
C11 N1 Co1 124.2(2) . . ?
C12 N1 Co1 120.4(2) . . ?
C26 N2 C25 124.6(3) . . ?
C26 N2 H2 117(3) . . ?
C25 N2 H2 118(3) . . ?
C37 N3 C38 114.9(3) . . ?
C37 N3 Co1 125.3(2) . . ?
C38 N3 Co1 118.9(2) . . ?
C52 N4 C51 128.5(3) . . ?
C52 N4 H4 103.2(17) . . ?
C51 N4 H4 128(2) . . ?
C61 N5 Co2 163.8(3) . . ?
C1 O1 Co1 130.6(2) . . ?
C27 O2 Co1 130.0(2) . . ?
O1 Co1 O2 178.42(10) . . ?
O1 Co1 N1 89.62(10) . . ?
O2 Co1 N1 91.67(10) . . ?
O1 Co1 N3 94.42(11) . . ?
O2 Co1 N3 86.04(11) . . ?
N1 Co1 N3 108.72(11) . . ?
O1 Co1 Br1 92.95(7) . . ?
O2 Co1 Br1 85.59(7) . . ?
N1 Co1 Br1 122.75(9) . . ?
N3 Co1 Br1 127.99(8) . . ?
N5 Co2 Br3 107.62(9) . . ?
N5 Co2 Br5 108.37(10) . . ?
Br3 Co2 Br5 111.01(2) . . ?
N5 Co2 Br2 98.00(9) . . ?
Br3 Co2 Br2 116.47(2) . . ?
Br5 Co2 Br2 114.09(2) . . ?
N50 C100 C100 173(3) . 2_766 ?

_refine_diff_density_max         1.022
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.094

