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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_im15_35
_database_code_depnum_ccdc_archive 'CCDC 1816970'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;
_audit_creation_date             2017-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C504 H438 Co52 I18 N72 O264)'
_chemical_formula_sum            'C504.02 H450.02 Co52 I18 N72 O264.01'
_chemical_formula_weight         17088.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3550 0.9390 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4360 1.7840 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           203
_space_group_name_H-M_alt        'F d -3'
_space_group_name_Hall           '-F 2uv 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'-x+1/4, y, -z+1/4'
'x, -y+1/4, -z+1/4'
'z, x, y'
'z, -x+1/4, -y+1/4'
'-z+1/4, -x+1/4, y'
'-z+1/4, x, -y+1/4'
'y, z, x'
'-y+1/4, z, -x+1/4'
'y, -z+1/4, -x+1/4'
'-y+1/4, -z+1/4, x'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x, -y+3/4, -z+3/4'
'z, x+1/2, y+1/2'
'z, -x+3/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1/2, -x+3/4'
'y, -z+3/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'-x+3/4, y, -z+3/4'
'x+1/2, -y+1/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+3/4, x, -y+3/4'
'y+1/2, z, x+1/2'
'-y+3/4, z, -x+3/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+3/4, -z+1/4, x+1/2'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+3/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+3/4, y'
'-z+3/4, x+1/2, -y+1/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+3/4, x'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y, z-1/4'
'-x, y-1/4, z-1/4'
'-z, -x, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z, -x'
'y-1/4, -z, x-1/4'
'-y, z-1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'x-1/4, -y+1/2, z+1/4'
'-x, y+1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z, x+1/4, y+1/4'
'z-1/4, x+1/4, -y+1/2'
'z-1/4, -x+1/2, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z+1/2, x+1/4'
'-y, z+1/4, x+1/4'
'y-1/4, z+1/4, -x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'x+1/4, -y, z+1/4'
'-x+1/2, y-1/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x-1/4, y+1/4'
'z+1/4, x-1/4, -y+1/2'
'z+1/4, -x, y+1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z, x+1/4'
'-y+1/2, z-1/4, x+1/4'
'y+1/4, z-1/4, -x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'x+1/4, -y+1/2, z-1/4'
'-x+1/2, y+1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/4, y-1/4'
'z+1/4, x+1/4, -y'
'z+1/4, -x+1/2, y-1/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z+1/2, x-1/4'
'-y+1/2, z+1/4, x-1/4'
'y+1/4, z+1/4, -x'

_cell_length_a                   58.465(7)
_cell_length_b                   58.465(7)
_cell_length_c                   58.465(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     199843(70)
_cell_formula_units_Z            7.99968
_cell_measurement_reflns_used    218208
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.868
_cell_measurement_theta_min      2.290
_shelx_estimated_absorpt_T_min   0.275
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_process_details   HKL3000
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light violet'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             67584
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       78
_diffrn_reflns_limit_h_min       -78
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            40033
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_min         1.495
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'Fixed gap multiple wiggler beamline'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9201
_reflns_number_total             20868
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         20868
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1114P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2201
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C71) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(O77) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(C75) \\sim Ueq, Uanis(N74) \\sim Ueq, Uanis(C76) \\sim Ueq: with sigma of
0.03 and sigma for terminal atoms of 0.001
3. Others
 Fixed Sof: I61(0.5)
4.a Riding coordinates:
 O77(H77A,H77B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C31(H31), C32(H32),
 C33(H33), C42(H42), C44(H44), C46(H46), C55(H55), C57(H57), C63(H63), C68(H68),
  C73(H73)
4.c Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C70(H70A,H70B,H70C), C71(H71A,H71B,
 H71C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I53 I 0.65493(2) 0.33008(2) 0.72926(2) 0.06775(16) Uani 1 1 d . . . . .
Co1 Co 0.68473(2) 0.40258(2) 0.60915(2) 0.0436(2) Uani 1 1 d . . . . .
Co2 Co 0.69763(2) 0.44575(2) 0.56914(2) 0.0508(2) Uani 1 1 d . . . . .
Co3 Co 0.71932(2) 0.41240(2) 0.65608(2) 0.0501(2) Uani 1 1 d . . . . .
Co4 Co 0.70113(2) 0.34970(2) 0.58604(2) 0.0535(2) Uani 1 1 d . . . . .
Co5 Co 0.72946(2) 0.52054(2) 0.52054(2) 0.0688(4) Uani 1 3 d S T P . .
O12 O 0.69705(6) 0.40714(6) 0.57533(6) 0.0493(9) Uani 1 1 d . . . . .
O13 O 0.71300(6) 0.37445(7) 0.56272(6) 0.0504(9) Uani 1 1 d . . . . .
O15 O 0.71035(7) 0.47420(7) 0.55056(7) 0.0604(11) Uani 1 1 d . . . . .
O16 O 0.73412(7) 0.48501(7) 0.52308(7) 0.0685(12) Uani 1 1 d . . . . .
O24 O 0.70820(6) 0.37503(6) 0.61367(6) 0.0510(9) Uani 1 1 d . . . . .
O25 O 0.73509(6) 0.38435(7) 0.63983(7) 0.0547(10) Uani 1 1 d . . . . .
O27 O 0.71171(7) 0.32387(7) 0.56332(8) 0.0714(12) Uani 1 1 d . . . . .
O28 O 0.73937(9) 0.29799(10) 0.55739(10) 0.1087(19) Uani 1 1 d . . . . .
O36 O 0.71079(6) 0.42451(6) 0.62069(6) 0.0484(9) Uani 1 1 d . . . . .
O37 O 0.72356(6) 0.44788(6) 0.59291(6) 0.0490(9) Uani 1 1 d . . . . .
O39 O 0.74113(6) 0.41181(7) 0.68406(6) 0.0545(10) Uani 1 1 d . . . . .
O40 O 0.77139(7) 0.42834(8) 0.70044(7) 0.0680(12) Uani 1 1 d . . . . .
O48 O 0.67205(6) 0.40011(7) 0.64166(6) 0.0545(10) Uani 1 1 d . . . . .
O49 O 0.69667(6) 0.38964(7) 0.66856(6) 0.0575(11) Uani 1 1 d . . . . .
O51 O 0.59088(6) 0.38033(7) 0.65045(6) 0.0531(10) Uani 1 1 d . . . . .
O52 O 0.58091(6) 0.35319(7) 0.67546(7) 0.0573(10) Uani 1 1 d . . . . .
O59 O 0.66142(5) 0.42857(6) 0.60383(6) 0.0452(9) Uani 1 1 d . . . . .
O60 O 0.67579(6) 0.46140(7) 0.59112(6) 0.0576(10) Uani 1 1 d . . . . .
O62 O 0.67109(7) 0.44075(7) 0.54593(6) 0.0597(10) Uani 1 1 d . . . . .
O67 O 0.70131(8) 0.44048(9) 0.66996(8) 0.0823(14) Uani 1 1 d . . . . .
O72 O 0.68936(9) 0.32560(9) 0.60978(11) 0.0928(16) Uani 1 1 d . . . . .
O77 O 0.72513(15) 0.55710(13) 0.51570(12) 0.175(3) Uani 1 1 d . U . . .
H77A H 0.734826 0.567384 0.514309 0.262 Uiso 1 1 d R . . . .
H77B H 0.713336 0.564914 0.514559 0.262 Uiso 1 1 d R . . . .
N5 N 0.71968(8) 0.43139(9) 0.54569(8) 0.0519(12) Uani 1 1 d . . . . .
N17 N 0.73296(8) 0.34207(8) 0.59833(9) 0.0540(12) Uani 1 1 d . . . . .
N29 N 0.74467(7) 0.43479(8) 0.64751(7) 0.0481(11) Uani 1 1 d . . . . .
N64 N 0.63538(8) 0.43037(8) 0.53717(8) 0.0611(13) Uani 1 1 d . . . . .
N69 N 0.67757(14) 0.46946(11) 0.67599(13) 0.106(2) Uani 1 1 d . . . . .
N74 N 0.66868(16) 0.30949(14) 0.63662(16) 0.134(3) Uani 1 1 d . U . . .
C6 C 0.72221(9) 0.40935(11) 0.54443(9) 0.0514(14) Uani 1 1 d . . . . .
C7 C 0.73663(11) 0.39933(12) 0.52729(10) 0.0677(17) Uani 1 1 d . . . . .
H7 H 0.738871 0.385340 0.526408 0.081 Uiso 1 1 calc R . . . .
C8 C 0.74632(14) 0.41447(14) 0.51263(12) 0.087(2) Uani 1 1 d . . . . .
H8 H 0.753849 0.409473 0.501684 0.105 Uiso 1 1 calc R . . . .
C9 C 0.74425(12) 0.43702(14) 0.51507(11) 0.079(2) Uani 1 1 d . . . . .
H9 H 0.751662 0.445621 0.506547 0.094 Uiso 1 1 calc R . . . .
C10 C 0.73040(10) 0.44619(11) 0.53105(10) 0.0598(16) Uani 1 1 d . . . . .
C11 C 0.71002(8) 0.39511(11) 0.56208(9) 0.0466(13) Uani 1 1 d . . . . .
C14 C 0.72449(10) 0.47039(11) 0.53514(10) 0.0561(16) Uani 1 1 d . . . . .
C18 C 0.74097(9) 0.35197(10) 0.61631(10) 0.0526(15) Uani 1 1 d . . . . .
C19 C 0.76120(10) 0.34459(11) 0.62612(12) 0.0660(17) Uani 1 1 d . . . . .
H19 H 0.766513 0.351035 0.637604 0.079 Uiso 1 1 calc R . . . .
C20 C 0.77216(11) 0.32647(12) 0.61645(12) 0.0708(19) Uani 1 1 d . . . . .
H20 H 0.784369 0.322074 0.622213 0.085 Uiso 1 1 calc R . . . .
C21 C 0.76394(10) 0.31509(13) 0.59752(12) 0.078(2) Uani 1 1 d . . . . .
H21 H 0.770641 0.303950 0.591819 0.093 Uiso 1 1 calc R . . . .
C22 C 0.74311(11) 0.32383(12) 0.58845(11) 0.0656(17) Uani 1 1 d . . . . .
C23 C 0.72728(9) 0.37218(10) 0.62423(11) 0.0554(15) Uani 1 1 d . . . . .
C26 C 0.72968(14) 0.31499(13) 0.56779(14) 0.085(2) Uani 1 1 d . . . . .
C30 C 0.74421(9) 0.44527(9) 0.62644(9) 0.0468(13) Uani 1 1 d . . . . .
C31 C 0.76153(9) 0.45985(9) 0.62089(9) 0.0522(14) Uani 1 1 d . . . . .
H31 H 0.761472 0.466354 0.608270 0.063 Uiso 1 1 calc R . . . .
C32 C 0.77926(10) 0.46392(10) 0.63610(10) 0.0604(16) Uani 1 1 d . . . . .
H32 H 0.789998 0.472525 0.632636 0.072 Uiso 1 1 calc R . . . .
C33 C 0.77857(10) 0.45322(10) 0.65728(10) 0.0564(15) Uani 1 1 d . . . . .
H33 H 0.788743 0.455703 0.666868 0.068 Uiso 1 1 calc R . . . .
C34 C 0.76090(8) 0.43847(9) 0.66228(8) 0.0407(12) Uani 1 1 d . . . . .
C35 C 0.72483(9) 0.43874(10) 0.61242(9) 0.0482(14) Uani 1 1 d . . . . .
C38 C 0.75781(9) 0.42529(10) 0.68402(9) 0.0476(13) Uani 1 1 d . . . . .
C41 C 0.65874(9) 0.37531(9) 0.67089(9) 0.0466(13) Uani 1 1 d . . . . .
C42 C 0.63685(8) 0.37590(9) 0.66285(9) 0.0456(13) Uani 1 1 d . . . . .
H42 H 0.633812 0.383466 0.651230 0.055 Uiso 1 1 calc R . . . .
C43 C 0.61981(9) 0.36406(9) 0.67387(9) 0.0467(13) Uani 1 1 d . . . . .
C44 C 0.62452(10) 0.35075(9) 0.69277(10) 0.0528(14) Uani 1 1 d . . . . .
H44 H 0.614333 0.343288 0.699258 0.063 Uiso 1 1 calc R . . . .
C45 C 0.64711(9) 0.35032(9) 0.70056(9) 0.0500(14) Uani 1 1 d . . . . .
C46 C 0.66366(9) 0.36247(10) 0.68967(9) 0.0514(14) Uani 1 1 d . . . . .
H46 H 0.676987 0.362061 0.694558 0.062 Uiso 1 1 calc R . . . .
C47 C 0.67672(9) 0.38934(9) 0.65916(9) 0.0453(13) Uani 1 1 d . . . . .
C50 C 0.59461(9) 0.36570(10) 0.66580(10) 0.0495(14) Uani 1 1 d . . . . .
C54 C 0.64219(10) 0.46273(9) 0.61447(10) 0.0541(15) Uani 1 1 d . . . . .
C55 C 0.625000 0.45171(15) 0.625000 0.053(2) Uani 1 2 d S T P . .
H55 H 0.624999 0.437513 0.625000 0.063 Uiso 1 2 calc RS T P . .
C56 C 0.625000 0.49852(17) 0.625000 0.106(4) Uani 1 2 d S T P . .
C57 C 0.64166(13) 0.48627(12) 0.61405(13) 0.088(2) Uani 1 1 d . . . . .
H57 H 0.651764 0.493245 0.606921 0.105 Uiso 1 1 calc R . . . .
C58 C 0.66138(9) 0.44990(11) 0.60245(9) 0.0505(14) Uani 1 1 d . . . . .
C63 C 0.65381(10) 0.43003(10) 0.54971(10) 0.0537(14) Uani 1 1 d . . . . .
H63 H 0.653665 0.421773 0.561253 0.064 Uiso 1 1 calc R . . . .
C65 C 0.61492(12) 0.41669(12) 0.54230(11) 0.081(2) Uani 1 1 d . . . . .
H65A H 0.618286 0.406408 0.551484 0.122 Uiso 1 1 calc GR . . . .
H65B H 0.609973 0.410904 0.530315 0.122 Uiso 1 1 calc GR . . . .
H65C H 0.604950 0.425046 0.547985 0.122 Uiso 1 1 calc GR . . . .
C66 C 0.63480(12) 0.44416(12) 0.51632(11) 0.090(2) Uani 1 1 d . . . . .
H66A H 0.646524 0.452131 0.515585 0.135 Uiso 1 1 calc GR . . . .
H66B H 0.623364 0.452575 0.516523 0.135 Uiso 1 1 calc GR . . . .
H66C H 0.634176 0.435611 0.505000 0.135 Uiso 1 1 calc GR . . . .
C68 C 0.68398(17) 0.45087(18) 0.66940(15) 0.118(3) Uani 1 1 d . . . . .
H68 H 0.673632 0.443652 0.662885 0.141 Uiso 1 1 calc R . . . .
C70 C 0.6513(2) 0.47514(19) 0.68030(18) 0.164(5) Uani 1 1 d . . . . .
H70A H 0.643335 0.467712 0.671230 0.246 Uiso 1 1 calc GR . . . .
H70B H 0.649111 0.489021 0.678299 0.246 Uiso 1 1 calc GR . . . .
H70C H 0.647870 0.471666 0.693618 0.246 Uiso 1 1 calc GR . . . .
C71 C 0.6924(2) 0.48477(18) 0.6876(2) 0.168(4) Uani 1 1 d . U . . .
H71A H 0.700911 0.477436 0.696271 0.252 Uiso 1 1 calc GR . . . .
H71B H 0.684657 0.493934 0.695239 0.252 Uiso 1 1 calc GR . . . .
H71C H 0.700200 0.491891 0.678161 0.252 Uiso 1 1 calc GR . . . .
C73 C 0.6756(2) 0.32559(16) 0.62261(17) 0.126(4) Uani 1 1 d . . . . .
H73 H 0.668485 0.337806 0.623613 0.151 Uiso 1 1 calc R . . . .
C75 C 0.6507(3) 0.3125(3) 0.6532(3) 0.215(6) Uani 1 1 d . U . . .
H75A H 0.648490 0.326387 0.655288 0.322 Uiso 1 1 calc GR . . . .
H75B H 0.654454 0.306408 0.665423 0.322 Uiso 1 1 calc GR . . . .
H75C H 0.638763 0.306518 0.648358 0.322 Uiso 1 1 calc GR . . . .
C76 C 0.6771(3) 0.2852(3) 0.6333(3) 0.225(7) Uani 1 1 d . U . . .
H76A H 0.667264 0.277699 0.626234 0.338 Uiso 1 1 calc GR . . . .
H76B H 0.679318 0.279165 0.645982 0.338 Uiso 1 1 calc GR . . . .
H76C H 0.689169 0.285284 0.625909 0.338 Uiso 1 1 calc GR . . . .
I61 I 0.61932(4) 0.53365(2) 0.61740(4) 0.1395(9) Uani 0.5 1 d . . . A -1


_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
I53 C45 2.104(5) . ?
Co1 O12 2.121(4) . ?
Co1 O24 2.132(4) . ?
Co1 O36 2.102(3) . ?
Co1 O48 2.045(4) . ?
Co1 O51 2.062(4) 3_656 ?
Co1 O59 2.064(3) . ?
Co2 O12 2.287(4) . ?
Co2 O15 2.121(4) . ?
Co2 O37 2.060(3) . ?
Co2 O60 2.030(4) . ?
Co2 O62 2.082(4) . ?
Co2 N5 2.060(5) . ?
Co3 O25 2.108(4) . ?
Co3 O36 2.243(3) . ?
Co3 O39 2.075(4) . ?
Co3 O49 2.014(4) . ?
Co3 O67 2.112(5) . ?
Co3 N29 2.040(4) . ?
Co4 O13 2.106(4) . ?
Co4 O24 2.230(4) . ?
Co4 O27 2.104(4) . ?
Co4 O52 2.001(3) 3_656 ?
Co4 O72 2.094(6) . ?
Co4 N17 2.044(5) . ?
Co5 O16 2.100(4) . ?
Co5 O16 2.100(4) 10_656 ?
Co5 O16 2.100(4) 7_665 ?
Co5 O77 2.171(8) 10_656 ?
Co5 O77 2.171(8) . ?
Co5 O77 2.171(8) 7_665 ?
O12 C11 1.292(6) . ?
O13 C11 1.221(7) . ?
O15 C14 1.243(7) . ?
O16 C14 1.243(6) . ?
O24 C23 1.286(6) . ?
O25 C23 1.244(7) . ?
O27 C26 1.200(8) . ?
O28 C26 1.295(8) . ?
O36 C35 1.265(6) . ?
O37 C35 1.262(6) . ?
O39 C38 1.254(6) . ?
O40 C38 1.258(6) . ?
O48 C47 1.232(6) . ?
O49 C47 1.289(6) . ?
O51 C50 1.259(6) . ?
O52 C50 1.223(7) . ?
O59 C58 1.250(6) . ?
O60 C58 1.265(6) . ?
O62 C63 1.209(6) . ?
O67 C68 1.182(9) . ?
O72 C73 1.098(10) . ?
O77 H77A 0.8303 . ?
O77 H77B 0.8295 . ?
N5 C6 1.299(7) . ?
N5 C10 1.369(7) . ?
N17 C18 1.289(7) . ?
N17 C22 1.350(8) . ?
N29 C30 1.376(6) . ?
N29 C34 1.301(6) . ?
N64 C63 1.303(7) . ?
N64 C65 1.469(7) . ?
N64 C66 1.462(7) . ?
N69 C68 1.213(10) . ?
N69 C70 1.590(12) . ?
N69 C71 1.418(11) . ?
N74 C73 1.313(11) . ?
N74 C75 1.440(14) . ?
N74 C76 1.517(14) . ?
C6 C7 1.435(8) . ?
C6 C11 1.506(8) . ?
C7 H7 0.8300 . ?
C7 C8 1.356(9) . ?
C8 H8 0.8300 . ?
C8 C9 1.331(10) . ?
C9 H9 0.8300 . ?
C9 C10 1.348(9) . ?
C10 C14 1.476(9) . ?
C18 C19 1.384(7) . ?
C18 C23 1.500(8) . ?
C19 H19 0.8300 . ?
C19 C20 1.361(9) . ?
C20 H20 0.8300 . ?
C20 C21 1.378(9) . ?
C21 H21 0.8300 . ?
C21 C22 1.423(8) . ?
C22 C26 1.531(10) . ?
C30 C31 1.363(7) . ?
C30 C35 1.449(7) . ?
C31 H31 0.8300 . ?
C31 C32 1.386(7) . ?
C32 H32 0.8300 . ?
C32 C33 1.388(8) . ?
C33 H33 0.8300 . ?
C33 C34 1.377(7) . ?
C34 C38 1.497(7) . ?
C41 C42 1.364(7) . ?
C41 C46 1.361(7) . ?
C41 C47 1.499(7) . ?
C42 H42 0.8300 . ?
C42 C43 1.374(7) . ?
C43 C44 1.379(7) . ?
C43 C50 1.550(7) . ?
C44 H44 0.8300 . ?
C44 C45 1.398(7) . ?
C45 C46 1.359(7) . ?
C46 H46 0.8300 . ?
C54 C55 1.344(7) . ?
C54 C57 1.376(8) . ?
C54 C58 1.522(8) . ?
C55 H55 0.8300 . ?
C56 C57 1.368(8) 3_656 ?
C56 C57 1.368(8) . ?
C56 I61 2.127(9) . ?
C57 H57 0.8300 . ?
C63 H63 0.8300 . ?
C65 H65A 0.8300 . ?
C65 H65B 0.8300 . ?
C65 H65C 0.8300 . ?
C66 H66A 0.8300 . ?
C66 H66B 0.8300 . ?
C66 H66C 0.8300 . ?
C68 H68 0.8300 . ?
C70 H70A 0.8300 . ?
C70 H70B 0.8300 . ?
C70 H70C 0.8300 . ?
C71 H71A 0.8300 . ?
C71 H71B 0.8300 . ?
C71 H71C 0.8300 . ?
C73 H73 0.8300 . ?
C75 H75A 0.8300 . ?
C75 H75B 0.8300 . ?
C75 H75C 0.8300 . ?
C76 H76A 0.8300 . ?
C76 H76B 0.8300 . ?
C76 H76C 0.8300 . ?

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
O12 Co1 O24 89.52(14) . . ?
O36 Co1 O12 88.66(14) . . ?
O36 Co1 O24 87.40(14) . . ?
O48 Co1 O12 176.60(16) . . ?
O48 Co1 O24 93.72(14) . . ?
O48 Co1 O36 90.44(14) . . ?
O48 Co1 O51 86.83(15) . 3_656 ?
O48 Co1 O59 87.29(15) . . ?
O51 Co1 O12 94.14(14) 3_656 . ?
O51 Co1 O24 91.40(14) 3_656 . ?
O51 Co1 O36 176.95(14) 3_656 . ?
O51 Co1 O59 86.77(15) 3_656 . ?
O59 Co1 O12 89.51(14) . . ?
O59 Co1 O24 177.87(15) . . ?
O59 Co1 O36 94.48(14) . . ?
O15 Co2 O12 149.36(16) . . ?
O37 Co2 O12 87.92(13) . . ?
O37 Co2 O15 92.30(14) . . ?
O37 Co2 O62 175.19(15) . . ?
O60 Co2 O12 109.61(15) . . ?
O60 Co2 O15 101.03(17) . . ?
O60 Co2 O37 90.51(15) . . ?
O60 Co2 O62 90.40(16) . . ?
O60 Co2 N5 176.89(17) . . ?
O62 Co2 O12 87.33(14) . . ?
O62 Co2 O15 92.16(15) . . ?
N5 Co2 O12 73.28(16) . . ?
N5 Co2 O15 76.07(18) . . ?
N5 Co2 O37 90.74(16) . . ?
N5 Co2 O62 88.59(17) . . ?
O25 Co3 O36 85.82(14) . . ?
O25 Co3 O67 174.84(17) . . ?
O39 Co3 O25 94.21(15) . . ?
O39 Co3 O36 150.37(14) . . ?
O39 Co3 O67 90.93(17) . . ?
O49 Co3 O25 86.39(16) . . ?
O49 Co3 O36 113.37(14) . . ?
O49 Co3 O39 96.18(15) . . ?
O49 Co3 O67 92.67(18) . . ?
O49 Co3 N29 172.15(16) . . ?
O67 Co3 O36 89.90(16) . . ?
N29 Co3 O25 94.04(17) . . ?
N29 Co3 O36 74.47(15) . . ?
N29 Co3 O39 75.97(16) . . ?
N29 Co3 O67 87.58(19) . . ?
O13 Co4 O24 87.23(14) . . ?
O27 Co4 O13 89.28(17) . . ?
O27 Co4 O24 151.57(14) . . ?
O52 Co4 O13 91.21(15) 3_656 . ?
O52 Co4 O24 110.45(15) 3_656 . ?
O52 Co4 O27 97.82(16) 3_656 . ?
O52 Co4 O72 89.03(19) 3_656 . ?
O52 Co4 N17 173.08(18) 3_656 . ?
O72 Co4 O13 178.8(2) . . ?
O72 Co4 O24 91.60(19) . . ?
O72 Co4 O27 91.8(2) . . ?
N17 Co4 O13 94.46(16) . . ?
N17 Co4 O24 73.85(17) . . ?
N17 Co4 O27 78.31(18) . . ?
N17 Co4 O72 85.38(19) . . ?
O16 Co5 O16 87.19(17) . 7_665 ?
O16 Co5 O16 87.18(17) . 10_656 ?
O16 Co5 O16 87.18(17) 7_665 10_656 ?
O16 Co5 O77 89.5(2) 7_665 . ?
O16 Co5 O77 89.5(2) 10_656 7_665 ?
O16 Co5 O77 91.7(3) . 7_665 ?
O16 Co5 O77 91.7(3) 10_656 . ?
O16 Co5 O77 89.5(2) . 10_656 ?
O16 Co5 O77 176.5(2) 7_665 7_665 ?
O16 Co5 O77 91.7(3) 7_665 10_656 ?
O16 Co5 O77 176.5(2) 10_656 10_656 ?
O16 Co5 O77 176.5(2) . . ?
O77 Co5 O77 91.6(3) 10_656 7_665 ?
O77 Co5 O77 91.6(3) 10_656 . ?
O77 Co5 O77 91.6(3) . 7_665 ?
Co1 O12 Co2 106.05(17) . . ?
C11 O12 Co1 133.6(3) . . ?
C11 O12 Co2 115.7(3) . . ?
C11 O13 Co4 130.7(4) . . ?
C14 O15 Co2 117.7(4) . . ?
C14 O16 Co5 131.4(4) . . ?
Co1 O24 Co4 107.03(14) . . ?
C23 O24 Co1 135.7(4) . . ?
C23 O24 Co4 115.0(4) . . ?
C23 O25 Co3 127.9(4) . . ?
C26 O27 Co4 115.5(5) . . ?
Co1 O36 Co3 105.34(15) . . ?
C35 O36 Co1 138.5(3) . . ?
C35 O36 Co3 114.6(3) . . ?
C35 O37 Co2 128.9(3) . . ?
C38 O39 Co3 117.8(3) . . ?
C47 O48 Co1 136.7(4) . . ?
C47 O49 Co3 116.7(3) . . ?
C50 O51 Co1 138.5(4) . 3_656 ?
C50 O52 Co4 121.2(4) . 3_656 ?
C58 O59 Co1 138.2(3) . . ?
C58 O60 Co2 120.7(4) . . ?
C63 O62 Co2 125.2(4) . . ?
C68 O67 Co3 144.7(6) . . ?
C73 O72 Co4 133.9(7) . . ?
Co5 O77 H77A 130.2 . . ?
Co5 O77 H77B 130.5 . . ?
H77A O77 H77B 99.3 . . ?
C6 N5 Co2 120.9(4) . . ?
C6 N5 C10 122.6(5) . . ?
C10 N5 Co2 116.4(4) . . ?
C18 N17 Co4 121.3(4) . . ?
C18 N17 C22 123.0(5) . . ?
C22 N17 Co4 115.0(4) . . ?
C30 N29 Co3 119.4(3) . . ?
C34 N29 Co3 118.2(3) . . ?
C34 N29 C30 122.4(4) . . ?
C63 N64 C65 123.4(5) . . ?
C63 N64 C66 119.8(5) . . ?
C66 N64 C65 116.8(5) . . ?
C68 N69 C70 122.4(9) . . ?
C68 N69 C71 122.0(9) . . ?
C71 N69 C70 112.4(8) . . ?
C73 N74 C75 123.9(11) . . ?
C73 N74 C76 119.5(10) . . ?
C75 N74 C76 115.9(10) . . ?
N5 C6 C7 120.8(6) . . ?
N5 C6 C11 117.1(5) . . ?
C7 C6 C11 122.1(6) . . ?
C6 C7 H7 122.6 . . ?
C8 C7 C6 114.8(6) . . ?
C8 C7 H7 122.6 . . ?
C7 C8 H8 118.6 . . ?
C9 C8 C7 122.7(7) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.5(6) . . ?
C10 C9 H9 119.2 . . ?
N5 C10 C14 113.4(5) . . ?
C9 C10 N5 117.2(6) . . ?
C9 C10 C14 129.4(6) . . ?
O12 C11 C6 112.8(5) . . ?
O13 C11 O12 127.2(5) . . ?
O13 C11 C6 120.0(5) . . ?
O15 C14 O16 126.1(6) . . ?
O15 C14 C10 116.4(5) . . ?
O16 C14 C10 117.5(6) . . ?
N17 C18 C19 120.6(6) . . ?
N17 C18 C23 114.3(5) . . ?
C19 C18 C23 125.0(6) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 C18 118.2(7) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 118.5 . . ?
C19 C20 C21 123.0(6) . . ?
C21 C20 H20 118.5 . . ?
C20 C21 H21 122.4 . . ?
C20 C21 C22 115.1(6) . . ?
C22 C21 H21 122.4 . . ?
N17 C22 C21 120.0(6) . . ?
N17 C22 C26 112.3(5) . . ?
C21 C22 C26 127.7(7) . . ?
O24 C23 C18 114.6(6) . . ?
O25 C23 O24 126.6(6) . . ?
O25 C23 C18 118.7(5) . . ?
O27 C26 O28 127.8(8) . . ?
O27 C26 C22 118.3(7) . . ?
O28 C26 C22 113.9(7) . . ?
N29 C30 C35 113.8(5) . . ?
C31 C30 N29 118.5(5) . . ?
C31 C30 C35 127.7(5) . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(5) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.9 . . ?
C31 C32 C33 118.3(5) . . ?
C33 C32 H32 120.9 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(5) . . ?
C34 C33 H33 120.2 . . ?
N29 C34 C33 120.6(5) . . ?
N29 C34 C38 113.0(5) . . ?
C33 C34 C38 126.4(5) . . ?
O36 C35 C30 117.7(4) . . ?
O37 C35 O36 125.9(5) . . ?
O37 C35 C30 116.4(5) . . ?
O39 C38 O40 125.3(5) . . ?
O39 C38 C34 114.8(5) . . ?
O40 C38 C34 119.9(5) . . ?
C42 C41 C47 119.1(5) . . ?
C46 C41 C42 119.4(5) . . ?
C46 C41 C47 121.5(5) . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(5) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 121.0(5) . . ?
C42 C43 C50 121.0(5) . . ?
C44 C43 C50 117.9(5) . . ?
C43 C44 H44 121.3 . . ?
C43 C44 C45 117.4(5) . . ?
C45 C44 H44 121.3 . . ?
C44 C45 I53 118.4(4) . . ?
C46 C45 I53 120.9(4) . . ?
C46 C45 C44 120.7(5) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 121.1(5) . . ?
C45 C46 H46 119.5 . . ?
O48 C47 O49 123.2(5) . . ?
O48 C47 C41 120.3(5) . . ?
O49 C47 C41 116.5(4) . . ?
O51 C50 C43 115.1(5) . . ?
O52 C50 O51 128.5(5) . . ?
O52 C50 C43 116.4(5) . . ?
C55 C54 C57 118.1(7) . . ?
C55 C54 C58 121.8(5) . . ?
C57 C54 C58 120.1(6) . . ?
C54 C55 C54 122.7(8) . 3_656 ?
C54 C55 H55 118.7 3_656 . ?
C54 C55 H55 118.7 . . ?
C57 C56 C57 116.8(9) . 3_656 ?
C57 C56 I61 119.5(4) 3_656 . ?
C57 C56 I61 121.3(5) . . ?
C54 C57 H57 119.0 . . ?
C56 C57 C54 122.1(7) . . ?
C56 C57 H57 119.0 . . ?
O59 C58 O60 124.3(6) . . ?
O59 C58 C54 117.6(5) . . ?
O60 C58 C54 118.1(5) . . ?
O62 C63 N64 125.5(5) . . ?
O62 C63 H63 117.3 . . ?
N64 C63 H63 117.3 . . ?
N64 C65 H65A 109.5 . . ?
N64 C65 H65B 109.5 . . ?
N64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N64 C66 H66A 109.5 . . ?
N64 C66 H66B 109.5 . . ?
N64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O67 C68 N69 135.8(10) . . ?
O67 C68 H68 112.1 . . ?
N69 C68 H68 112.1 . . ?
N69 C70 H70A 109.5 . . ?
N69 C70 H70B 109.5 . . ?
N69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N69 C71 H71A 109.5 . . ?
N69 C71 H71B 109.5 . . ?
N69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O72 C73 N74 130.8(11) . . ?
O72 C73 H73 114.6 . . ?
N74 C73 H73 114.6 . . ?
N74 C75 H75A 109.5 . . ?
N74 C75 H75B 109.5 . . ?
N74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N74 C76 H76A 109.5 . . ?
N74 C76 H76B 109.5 . . ?
N74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.381 -0.355 -0.888 99846.7 23025.3 ?
2 0.090 0.375 0.375 12.5 0.0 ?
3 0.090 0.875 0.875 12.5 0.0 ?
4 0.125 0.125 0.910 12.5 3.3 ?
5 0.125 0.125 0.340 12.5 3.3 ?
6 0.125 0.625 0.410 12.5 3.3 ?
7 0.125 0.625 0.840 12.5 3.3 ?
8 0.125 0.340 0.125 12.5 3.3 ?
9 0.125 0.410 0.625 12.5 3.3 ?
10 0.125 0.840 0.625 12.5 3.3 ?
11 0.125 0.910 0.125 12.5 3.3 ?
12 0.160 0.375 0.875 12.5 0.0 ?
13 0.160 0.875 0.375 12.5 0.0 ?
14 0.340 0.125 0.125 12.5 3.3 ?
15 0.340 0.625 0.625 12.5 3.3 ?
16 0.375 0.375 0.090 12.5 0.0 ?
17 0.375 0.375 0.660 12.5 0.0 ?
18 0.375 0.875 0.590 12.5 0.0 ?
19 0.375 0.875 0.160 12.5 0.0 ?
20 0.375 0.090 0.375 12.5 0.0 ?
21 0.375 0.160 0.875 12.5 0.0 ?
22 0.375 0.590 0.875 12.5 0.0 ?
23 0.375 0.660 0.375 12.5 0.0 ?
24 0.410 0.125 0.625 12.5 3.3 ?
25 0.410 0.625 0.125 12.5 3.3 ?
26 0.590 0.375 0.875 12.5 0.0 ?
27 0.590 0.875 0.375 12.5 0.0 ?
28 0.625 0.125 0.410 12.5 3.3 ?
29 0.625 0.125 0.840 12.5 3.3 ?
30 0.625 0.625 0.910 12.5 3.3 ?
31 0.625 0.625 0.340 12.5 3.3 ?
32 0.625 0.340 0.625 12.5 3.3 ?
33 0.625 0.410 0.125 12.5 3.3 ?
34 0.625 0.840 0.125 12.5 3.3 ?
35 0.625 0.910 0.625 12.5 3.3 ?
36 0.660 0.375 0.375 12.5 0.0 ?
37 0.660 0.875 0.875 12.5 0.0 ?
38 0.840 0.125 0.625 12.5 3.3 ?
39 0.840 0.625 0.125 12.5 3.3 ?
40 0.875 0.375 0.590 12.5 0.0 ?
41 0.875 0.375 0.160 12.5 0.0 ?
42 0.875 0.875 0.090 12.5 0.0 ?
43 0.875 0.875 0.660 12.5 0.0 ?
44 0.875 0.090 0.875 12.5 0.0 ?
45 0.875 0.160 0.375 12.5 0.0 ?
46 0.875 0.590 0.375 12.5 0.0 ?
47 0.875 0.660 0.875 12.5 0.0 ?
48 0.910 0.125 0.125 12.5 3.3 ?
49 0.910 0.625 0.625 12.5 3.3 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_im566
_database_code_depnum_ccdc_archive 'CCDC 1817069'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;
_audit_creation_date             2017-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C486 H396 Br18 Co52 N66 O264)'
_chemical_formula_sum            'C486.02 H396.02 Br18 Co52 N66 O264.01'
_chemical_formula_weight         15888.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -0.2280 2.4960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3550 0.9390 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           203
_space_group_name_H-M_alt        'F d -3'
_space_group_name_Hall           '-F 2uv 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'-x+1/4, y, -z+1/4'
'x, -y+1/4, -z+1/4'
'z, x, y'
'z, -x+1/4, -y+1/4'
'-z+1/4, -x+1/4, y'
'-z+1/4, x, -y+1/4'
'y, z, x'
'-y+1/4, z, -x+1/4'
'y, -z+1/4, -x+1/4'
'-y+1/4, -z+1/4, x'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x, -y+3/4, -z+3/4'
'z, x+1/2, y+1/2'
'z, -x+3/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1/2, -x+3/4'
'y, -z+3/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'-x+3/4, y, -z+3/4'
'x+1/2, -y+1/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+3/4, x, -y+3/4'
'y+1/2, z, x+1/2'
'-y+3/4, z, -x+3/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+3/4, -z+1/4, x+1/2'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+3/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+3/4, y'
'-z+3/4, x+1/2, -y+1/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+3/4, x'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y, z-1/4'
'-x, y-1/4, z-1/4'
'-z, -x, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z, -x'
'y-1/4, -z, x-1/4'
'-y, z-1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'x-1/4, -y+1/2, z+1/4'
'-x, y+1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z, x+1/4, y+1/4'
'z-1/4, x+1/4, -y+1/2'
'z-1/4, -x+1/2, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z+1/2, x+1/4'
'-y, z+1/4, x+1/4'
'y-1/4, z+1/4, -x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'x+1/4, -y, z+1/4'
'-x+1/2, y-1/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x-1/4, y+1/4'
'z+1/4, x-1/4, -y+1/2'
'z+1/4, -x, y+1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z, x+1/4'
'-y+1/2, z-1/4, x+1/4'
'y+1/4, z-1/4, -x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'x+1/4, -y+1/2, z-1/4'
'-x+1/2, y+1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/4, y-1/4'
'z+1/4, x+1/4, -y'
'z+1/4, -x+1/2, y-1/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z+1/2, x-1/4'
'-y+1/2, z+1/4, x-1/4'
'y+1/4, z+1/4, -x'

_cell_length_a                   58.368(7)
_cell_length_b                   58.368(7)
_cell_length_c                   58.368(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     198849(68)
_cell_formula_units_Z            7.99968
_cell_measurement_reflns_used    602405
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.868
_cell_measurement_theta_min      2.290
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.275
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_process_details   HKL3000
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light violet'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             63360
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.107
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       91
_diffrn_reflns_limit_h_min       -91
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            62970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.453
_diffrn_reflns_theta_min         1.498
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'Fixed gap multiple wiggler beamline'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14701
_reflns_number_total             32405
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.475
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         32405
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1260P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C72) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(C71) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: Br44(0.5) N70(0.5) C69(0.5) H69(0.5) C71(0.5) H71A(0.5) H71B(0.5)
 H71C(0.5) C72(0.5) H72A(0.5) H72B(0.5) H72C(0.5)
4.a Rotating group:
 O73(H73A,H73B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28),
 C29(H29), C38(H38), C40(H40), C46(H46), C48(H48), C50(H50), C59(H59), C64(H64),
  C69(H69)
4.c Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br44 Br 0.47055(2) 0.36835(6) 0.36931(4) 0.1439(12) Uani 0.5 1 d . . . . .
Br54 Br 0.66405(2) 0.26951(2) 0.34740(2) 0.06126(12) Uani 1 1 d . . . . .
Co1 Co 0.59826(2) 0.35946(2) 0.43490(2) 0.03832(10) Uani 1 1 d . . . . .
Co2 Co 0.58811(2) 0.40681(2) 0.46925(2) 0.04413(12) Uani 1 1 d . . . . .
Co3 Co 0.55482(2) 0.31924(2) 0.44817(2) 0.04460(12) Uani 1 1 d . . . . .
Co4 Co 0.65078(2) 0.33609(2) 0.45171(2) 0.04815(12) Uani 1 1 d . . . . .
Co5 Co 0.47987(2) 0.27013(2) 0.47987(2) 0.0595(2) Uani 1 3 d S T P . .
O8 O 0.58876(4) 0.43474(4) 0.49113(4) 0.0499(5) Uani 1 1 d . . . . .
O9 O 0.57163(5) 0.45108(4) 0.52117(4) 0.0564(6) Uani 1 1 d . . . . .
O11 O 0.57621(4) 0.37121(4) 0.46066(3) 0.0421(5) Uani 1 1 d . . . . .
O12 O 0.55250(4) 0.34348(4) 0.47341(4) 0.0447(5) Uani 1 1 d . . . . .
O20 O 0.52585(4) 0.30099(4) 0.46092(4) 0.0567(6) Uani 1 1 d . . . . .
O21 O 0.51545(5) 0.27342(4) 0.48542(4) 0.0608(7) Uani 1 1 d . . . . .
O23 O 0.59332(4) 0.32585(4) 0.44791(3) 0.0437(5) Uani 1 1 d . . . . .
O24 O 0.62567(4) 0.31393(4) 0.46518(4) 0.0482(5) Uani 1 1 d . . . . .
O32 O 0.67697(5) 0.31339(5) 0.46296(5) 0.0666(7) Uani 1 1 d . . . . .
O33 O 0.70302(7) 0.30906(7) 0.49031(6) 0.0996(12) Uani 1 1 d . . . . .
O35 O 0.62571(4) 0.36414(4) 0.45818(3) 0.0448(5) Uani 1 1 d . . . . .
O36 O 0.61651(4) 0.39098(4) 0.48477(4) 0.0483(5) Uani 1 1 d . . . . .
O42 O 0.57242(4) 0.35392(4) 0.41144(3) 0.0433(5) Uani 1 1 d . . . . .
O43 O 0.53931(4) 0.34069(4) 0.42542(4) 0.0545(6) Uani 1 1 d . . . . .
O52 O 0.64632(4) 0.32310(4) 0.42007(4) 0.0538(6) Uani 1 1 d . . . . .
O53 O 0.62078(4) 0.34947(4) 0.40976(4) 0.0478(5) Uani 1 1 d . . . . .
O56 O 0.60097(4) 0.39173(4) 0.42131(4) 0.0481(5) Uani 1 1 d . . . . .
O57 O 0.61024(5) 0.41954(4) 0.44590(4) 0.0538(6) Uani 1 1 d . . . . .
O58 O 0.55935(5) 0.42042(5) 0.45237(5) 0.0682(7) Uani 1 1 d . . . . .
O63 O 0.55933(5) 0.29553(4) 0.42193(4) 0.0568(6) Uani 1 1 d . . . . .
O68 O 0.67488(5) 0.35973(6) 0.43797(5) 0.0793(9) Uani 1 1 d . . . . .
O73 O 0.47412(12) 0.30448(8) 0.48451(9) 0.159(2) Uani 1 1 d . . . . .
H73A H 0.466175 0.312122 0.472238 0.238 Uiso 1 1 d GR . . . .
H73B H 0.487617 0.313922 0.484815 0.238 Uiso 1 1 d GR . . . .
N1 N 0.56592(5) 0.39756(4) 0.49460(4) 0.0410(6) Uani 1 1 d . . . . .
N13 N 0.56854(5) 0.29681(5) 0.47141(4) 0.0461(6) Uani 1 1 d . . . . .
N25 N 0.65927(5) 0.34908(5) 0.48285(5) 0.0512(7) Uani 1 1 d . . . . .
N60 N 0.53116(7) 0.42680(8) 0.42683(9) 0.0968(14) Uani 1 1 d . . . . .
N65 N 0.56913(5) 0.28699(5) 0.38567(5) 0.0559(7) Uani 1 1 d . . . . .
N70 N 0.68996(10) 0.38754(10) 0.41792(13) 0.0646(18) Uani 0.5 1 d . . . . .
C2 C 0.56143(5) 0.41308(5) 0.51077(5) 0.0411(6) Uani 1 1 d . . . . .
C3 C 0.54620(6) 0.40844(6) 0.52795(6) 0.0497(8) Uani 1 1 d . . . . .
H3 H 0.543142 0.419252 0.539246 0.060 Uiso 1 1 calc R . . . .
C4 C 0.53545(6) 0.38738(6) 0.52816(6) 0.0556(9) Uani 1 1 d . . . . .
H4 H 0.525260 0.383789 0.539867 0.067 Uiso 1 1 calc R . . . .
C5 C 0.53978(6) 0.37157(5) 0.51103(5) 0.0468(7) Uani 1 1 d . . . . .
H5 H 0.532442 0.357432 0.510864 0.056 Uiso 1 1 calc R . . . .
C6 C 0.55509(5) 0.37736(5) 0.49443(5) 0.0395(6) Uani 1 1 d . . . . .
C7 C 0.57492(6) 0.43505(5) 0.50753(5) 0.0449(7) Uani 1 1 d . . . . .
C10 C 0.56172(5) 0.36244(6) 0.47448(5) 0.0433(7) Uani 1 1 d . . . . .
C14 C 0.55401(7) 0.28280(6) 0.48209(6) 0.0556(9) Uani 1 1 d . . . . .
C15 C 0.56269(9) 0.26663(8) 0.49796(9) 0.0868(15) Uani 1 1 d . . . . .
H15 H 0.552841 0.256571 0.505421 0.104 Uiso 1 1 calc R . . . .
C16 C 0.58559(9) 0.26598(9) 0.50217(10) 0.0944(17) Uani 1 1 d . . . . .
H16 H 0.591286 0.255972 0.513184 0.113 Uiso 1 1 calc R . . . .
C17 C 0.60076(8) 0.28023(7) 0.49010(8) 0.0709(11) Uani 1 1 d . . . . .
H17 H 0.616544 0.279295 0.492068 0.085 Uiso 1 1 calc R . . . .
C18 C 0.59080(7) 0.29593(6) 0.47492(6) 0.0540(8) Uani 1 1 d . . . . .
C19 C 0.52964(7) 0.28580(6) 0.47596(6) 0.0534(9) Uani 1 1 d . . . . .
C22 C 0.60484(6) 0.31341(5) 0.46158(5) 0.0459(7) Uani 1 1 d . . . . .
C26 C 0.67742(7) 0.34009(7) 0.49367(6) 0.0606(9) Uani 1 1 d . . . . .
C27 C 0.68560(8) 0.34952(8) 0.51360(7) 0.0711(12) Uani 1 1 d . . . . .
H27 H 0.697804 0.342906 0.521423 0.085 Uiso 1 1 calc R . . . .
C28 C 0.67504(7) 0.36931(8) 0.52174(6) 0.0639(10) Uani 1 1 d . . . . .
H28 H 0.680600 0.376467 0.534850 0.077 Uiso 1 1 calc R . . . .
C29 C 0.65675(7) 0.37813(7) 0.51065(6) 0.0612(10) Uani 1 1 d . . . . .
H29 H 0.649476 0.391165 0.516210 0.073 Uiso 1 1 calc R . . . .
C30 C 0.64899(6) 0.36757(6) 0.49096(6) 0.0497(8) Uani 1 1 d . . . . .
C31 C 0.68634(7) 0.31939(8) 0.48149(7) 0.0695(11) Uani 1 1 d . . . . .
C34 C 0.62855(6) 0.37547(6) 0.47701(5) 0.0487(8) Uani 1 1 d . . . . .
C37 C 0.53818(6) 0.36445(7) 0.39266(6) 0.0574(9) Uani 1 1 d . . . . .
C38 C 0.55007(8) 0.375000 0.375000 0.0471(10) Uani 1 2 d S T P . .
H38 H 0.566007 0.375000 0.375000 0.057 Uiso 1 2 calc RS T P . .
C39 C 0.50282(11) 0.375000 0.375000 0.108(3) Uani 1 2 d S T P . .
C40 C 0.51427(7) 0.36451(11) 0.39258(9) 0.0943(17) Uani 1 1 d . . . . .
H40 H 0.506175 0.357473 0.404367 0.113 Uiso 1 1 calc R . . . .
C41 C 0.55115(6) 0.35212(6) 0.41158(5) 0.0475(7) Uani 1 1 d . . . . .
C45 C 0.63529(5) 0.32480(5) 0.38139(5) 0.0411(6) Uani 1 1 d . . . . .
C46 C 0.62408(5) 0.33637(5) 0.36396(5) 0.0400(6) Uani 1 1 d . . . . .
H46 H 0.616475 0.350013 0.367079 0.048 Uiso 1 1 calc R . . . .
C47 C 0.62418(5) 0.32769(5) 0.34199(5) 0.0418(6) Uani 1 1 d . . . . .
C48 C 0.63577(6) 0.30790(6) 0.33690(5) 0.0462(7) Uani 1 1 d . . . . .
H48 H 0.635737 0.302088 0.322066 0.055 Uiso 1 1 calc R . . . .
C49 C 0.64736(6) 0.29682(6) 0.35399(6) 0.0464(7) Uani 1 1 d . . . . .
C50 C 0.64772(6) 0.30522(6) 0.37625(5) 0.0452(7) Uani 1 1 d . . . . .
H50 H 0.656182 0.297821 0.387539 0.054 Uiso 1 1 calc R . . . .
C51 C 0.63430(6) 0.33307(6) 0.40586(5) 0.0443(7) Uani 1 1 d . . . . .
C55 C 0.61073(6) 0.41029(6) 0.42674(5) 0.0445(7) Uani 1 1 d . . . . .
C59 C 0.55142(8) 0.41971(8) 0.43335(9) 0.0782(13) Uani 1 1 d . . . . .
H59 H 0.560716 0.413430 0.422033 0.094 Uiso 1 1 calc R . . . .
C61 C 0.51670(11) 0.43897(15) 0.44296(14) 0.137(3) Uani 1 1 d . . . . .
H61A H 0.523791 0.438930 0.457802 0.205 Uiso 1 1 calc GR . . . .
H61B H 0.502045 0.431551 0.443872 0.205 Uiso 1 1 calc GR . . . .
H61C H 0.514677 0.454488 0.437895 0.205 Uiso 1 1 calc GR . . . .
C62 C 0.52555(14) 0.42817(13) 0.40274(13) 0.141(3) Uani 1 1 d . . . . .
H62A H 0.525152 0.443937 0.398092 0.212 Uiso 1 1 calc GR . . . .
H62B H 0.510819 0.421317 0.400150 0.212 Uiso 1 1 calc GR . . . .
H62C H 0.536937 0.420153 0.393996 0.212 Uiso 1 1 calc GR . . . .
C64 C 0.56971(6) 0.29977(6) 0.40451(6) 0.0514(8) Uani 1 1 d . . . . .
H64 H 0.578744 0.312895 0.404272 0.062 Uiso 1 1 calc R . . . .
C66 C 0.58197(8) 0.29189(7) 0.36565(7) 0.0695(11) Uani 1 1 d . . . . .
H66A H 0.571804 0.296772 0.353681 0.104 Uiso 1 1 calc GR . . . .
H66B H 0.590002 0.278364 0.360847 0.104 Uiso 1 1 calc GR . . . .
H66C H 0.592793 0.303842 0.368874 0.104 Uiso 1 1 calc GR . . . .
C67 C 0.55419(9) 0.26675(8) 0.38466(8) 0.0891(17) Uani 1 1 d . . . . .
H67A H 0.547095 0.264440 0.399319 0.134 Uiso 1 1 calc GR . . . .
H67B H 0.563150 0.253518 0.380762 0.134 Uiso 1 1 calc GR . . . .
H67C H 0.542581 0.269071 0.373250 0.134 Uiso 1 1 calc GR . . . .
C69 C 0.67405(12) 0.37377(14) 0.42478(16) 0.062(2) Uani 0.5 1 d . . . . .
H69 H 0.659855 0.375735 0.417808 0.074 Uiso 0.5 1 calc R . . . .
C71 C 0.7145(2) 0.3871(2) 0.4253(3) 0.124(4) Uani 0.5 1 d . U . . .
H71A H 0.717354 0.373442 0.434081 0.186 Uiso 0.5 1 calc GR . . . .
H71B H 0.717698 0.400293 0.434612 0.186 Uiso 0.5 1 calc GR . . . .
H71C H 0.724258 0.387222 0.412085 0.186 Uiso 0.5 1 calc GR . . . .
C72 C 0.6862(2) 0.4032(3) 0.3987(3) 0.132(5) Uani 0.5 1 d . U . . .
H72A H 0.692822 0.396824 0.385104 0.198 Uiso 0.5 1 calc GR . . . .
H72B H 0.693144 0.417682 0.402023 0.198 Uiso 0.5 1 calc GR . . . .
H72C H 0.669995 0.405241 0.396482 0.198 Uiso 0.5 1 calc GR . . . .


_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
Br44 Br44 1.022(5) 16 ?
Br44 C39 1.952(6) . ?
Br54 C49 1.907(3) . ?
Co1 O11 2.095(2) . ?
Co1 O23 2.123(2) . ?
Co1 O35 2.118(2) . ?
Co1 O42 2.063(2) . ?
Co1 O53 2.055(2) . ?
Co1 O56 2.050(2) . ?
Co2 O8 2.071(2) . ?
Co2 O11 2.247(2) . ?
Co2 O36 2.103(2) . ?
Co2 O57 2.019(2) . ?
Co2 O58 2.102(3) . ?
Co2 N1 2.039(3) . ?
Co3 O12 2.047(2) . ?
Co3 O20 2.133(2) . ?
Co3 O23 2.280(2) . ?
Co3 O43 2.037(3) . ?
Co3 O63 2.081(2) . ?
Co3 N13 2.048(3) . ?
Co4 O24 2.107(2) . ?
Co4 O32 2.127(3) . ?
Co4 O35 2.228(2) . ?
Co4 O52 2.013(2) . ?
Co4 O68 2.127(3) . ?
Co4 N25 2.031(3) . ?
Co5 O21 2.111(3) 48 ?
Co5 O21 2.111(3) . ?
Co5 O21 2.111(3) 18 ?
Co5 O73 2.051(5) 48 ?
Co5 O73 2.051(5) 18 ?
Co5 O73 2.051(5) . ?
O8 C7 1.253(4) . ?
O9 C7 1.243(4) . ?
O11 C10 1.276(4) . ?
O12 C10 1.232(4) . ?
O20 C19 1.267(4) . ?
O21 C19 1.230(4) . ?
O23 C22 1.271(4) . ?
O24 C22 1.235(4) . ?
O32 C31 1.261(5) . ?
O33 C31 1.256(5) . ?
O35 C34 1.293(4) . ?
O36 C34 1.232(4) . ?
O42 C41 1.246(4) . ?
O43 C41 1.255(4) . ?
O52 C51 1.232(4) . ?
O53 C51 1.261(4) . ?
O56 C55 1.265(4) . ?
O57 C55 1.242(4) . ?
O58 C59 1.203(5) . ?
O63 C64 1.209(4) . ?
O68 C69 1.126(8) . ?
O73 H73A 0.9626 . ?
O73 H73B 0.9617 . ?
N1 C2 1.334(4) . ?
N1 C6 1.338(4) . ?
N13 C14 1.333(4) . ?
N13 C18 1.316(5) . ?
N25 C26 1.340(5) . ?
N25 C30 1.323(5) . ?
N60 C59 1.310(6) . ?
N60 C61 1.451(8) . ?
N60 C62 1.446(8) . ?
N65 C64 1.329(4) . ?
N65 C66 1.417(5) . ?
N65 C67 1.469(5) . ?
N70 C69 1.292(9) . ?
N70 C71 1.498(15) . ?
N70 C72 1.461(15) . ?
C2 C3 1.367(4) . ?
C2 C7 1.517(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.361(4) . ?
C6 C10 1.504(4) . ?
C14 C15 1.416(6) . ?
C14 C19 1.477(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.360(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.404(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.401(6) . ?
C18 C22 1.523(5) . ?
C26 C27 1.373(5) . ?
C26 C31 1.496(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.350(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(5) . ?
C30 C34 1.516(5) . ?
C37 C38 1.387(4) . ?
C37 C40 1.396(5) . ?
C37 C41 1.520(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.369(6) . ?
C39 C40 1.369(6) 16 ?
C40 H40 0.9300 . ?
C45 C46 1.385(4) . ?
C45 C50 1.387(4) . ?
C45 C51 1.508(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.379(4) . ?
C47 C48 1.371(4) . ?
C47 C55 1.518(4) 16 ?
C48 H48 0.9300 . ?
C48 C49 1.367(4) . ?
C49 C50 1.389(4) . ?
C50 H50 0.9300 . ?
C59 H59 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C64 H64 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C69 H69 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?

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
Br44 Br44 C39 74.83(8) 16 . ?
O11 Co1 O23 87.83(8) . . ?
O11 Co1 O35 87.83(8) . . ?
O35 Co1 O23 89.56(8) . . ?
O42 Co1 O11 94.49(8) . . ?
O42 Co1 O23 89.61(9) . . ?
O42 Co1 O35 177.50(9) . . ?
O53 Co1 O11 177.12(9) . . ?
O53 Co1 O23 94.59(9) . . ?
O53 Co1 O35 90.63(9) . . ?
O53 Co1 O42 87.09(9) . . ?
O56 Co1 O11 91.39(9) . . ?
O56 Co1 O23 176.22(9) . . ?
O56 Co1 O35 94.11(9) . . ?
O56 Co1 O42 86.76(9) . . ?
O56 Co1 O53 86.29(9) . . ?
O8 Co2 O11 150.56(8) . . ?
O8 Co2 O36 93.76(9) . . ?
O8 Co2 O58 90.36(11) . . ?
O36 Co2 O11 86.19(8) . . ?
O57 Co2 O8 96.58(9) . . ?
O57 Co2 O11 112.79(8) . . ?
O57 Co2 O36 87.03(10) . . ?
O57 Co2 O58 93.18(11) . . ?
O57 Co2 N1 173.39(10) . . ?
O58 Co2 O11 89.90(10) . . ?
O58 Co2 O36 175.83(10) . . ?
N1 Co2 O8 76.85(9) . . ?
N1 Co2 O11 73.80(8) . . ?
N1 Co2 O36 94.10(10) . . ?
N1 Co2 O58 86.17(11) . . ?
O12 Co3 O20 92.38(9) . . ?
O12 Co3 O23 87.30(8) . . ?
O12 Co3 O63 176.12(10) . . ?
O12 Co3 N13 89.49(10) . . ?
O20 Co3 O23 150.27(10) . . ?
O43 Co3 O12 90.85(10) . . ?
O43 Co3 O20 100.48(10) . . ?
O43 Co3 O23 109.25(9) . . ?
O43 Co3 O63 89.15(10) . . ?
O43 Co3 N13 176.57(10) . . ?
O63 Co3 O20 91.43(9) . . ?
O63 Co3 O23 89.04(9) . . ?
N13 Co3 O20 76.09(11) . . ?
N13 Co3 O23 74.18(9) . . ?
N13 Co3 O63 90.75(10) . . ?
O24 Co4 O32 90.13(11) . . ?
O24 Co4 O35 86.05(9) . . ?
O24 Co4 O68 177.21(12) . . ?
O32 Co4 O35 151.33(9) . . ?
O32 Co4 O68 92.57(13) . . ?
O52 Co4 O24 91.22(9) . . ?
O52 Co4 O32 98.13(10) . . ?
O52 Co4 O35 110.34(9) . . ?
O52 Co4 O68 89.09(11) . . ?
O52 Co4 N25 173.28(12) . . ?
O68 Co4 O35 91.25(11) . . ?
N25 Co4 O24 93.73(10) . . ?
N25 Co4 O32 77.33(12) . . ?
N25 Co4 O35 74.59(10) . . ?
N25 Co4 O68 86.20(12) . . ?
O21 Co5 O21 87.28(11) 18 48 ?
O21 Co5 O21 87.28(11) 48 . ?
O21 Co5 O21 87.28(11) 18 . ?
O73 Co5 O21 93.0(2) 48 48 ?
O73 Co5 O21 177.56(17) 48 . ?
O73 Co5 O21 93.0(2) . . ?
O73 Co5 O21 177.56(17) 18 48 ?
O73 Co5 O21 177.56(17) . 18 ?
O73 Co5 O21 90.31(17) 18 . ?
O73 Co5 O21 90.30(17) 48 18 ?
O73 Co5 O21 93.0(2) 18 18 ?
O73 Co5 O21 90.31(17) . 48 ?
O73 Co5 O73 89.5(3) . 18 ?
O73 Co5 O73 89.5(3) . 48 ?
O73 Co5 O73 89.5(3) 48 18 ?
C7 O8 Co2 118.08(19) . . ?
Co1 O11 Co2 105.84(8) . . ?
C10 O11 Co1 136.9(2) . . ?
C10 O11 Co2 115.75(19) . . ?
C10 O12 Co3 129.0(2) . . ?
C19 O20 Co3 116.9(2) . . ?
C19 O21 Co5 130.3(3) . . ?
Co1 O23 Co3 107.03(10) . . ?
C22 O23 Co1 132.9(2) . . ?
C22 O23 Co3 114.9(2) . . ?
C22 O24 Co4 129.6(2) . . ?
C31 O32 Co4 113.8(3) . . ?
Co1 O35 Co4 107.05(8) . . ?
C34 O35 Co1 135.1(2) . . ?
C34 O35 Co4 115.8(2) . . ?
C34 O36 Co2 127.9(2) . . ?
C41 O42 Co1 137.5(2) . . ?
C41 O43 Co3 120.1(2) . . ?
C51 O52 Co4 120.8(2) . . ?
C51 O53 Co1 138.1(2) . . ?
C55 O56 Co1 136.5(2) . . ?
C55 O57 Co2 117.5(2) . . ?
C59 O58 Co2 136.6(3) . . ?
C64 O63 Co3 123.1(2) . . ?
C69 O68 Co4 134.5(5) . . ?
Co5 O73 H73A 115.7 . . ?
Co5 O73 H73B 115.4 . . ?
H73A O73 H73B 98.2 . . ?
C2 N1 Co2 117.3(2) . . ?
C2 N1 C6 120.7(3) . . ?
C6 N1 Co2 121.9(2) . . ?
C14 N13 Co3 117.0(3) . . ?
C18 N13 Co3 120.9(2) . . ?
C18 N13 C14 122.1(3) . . ?
C26 N25 Co4 117.9(3) . . ?
C30 N25 Co4 120.9(2) . . ?
C30 N25 C26 120.6(3) . . ?
C59 N60 C61 119.5(5) . . ?
C59 N60 C62 120.3(6) . . ?
C62 N60 C61 118.2(5) . . ?
C64 N65 C66 123.7(3) . . ?
C64 N65 C67 120.0(3) . . ?
C66 N65 C67 116.3(3) . . ?
C69 N70 C71 126.0(8) . . ?
C69 N70 C72 121.1(8) . . ?
C72 N70 C71 112.2(8) . . ?
N1 C2 C3 120.8(3) . . ?
N1 C2 C7 112.6(3) . . ?
C3 C2 C7 126.6(3) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 H5 121.0 . . ?
N1 C6 C5 121.6(3) . . ?
N1 C6 C10 113.2(3) . . ?
C5 C6 C10 125.2(3) . . ?
O8 C7 C2 114.7(3) . . ?
O9 C7 O8 126.9(3) . . ?
O9 C7 C2 118.4(3) . . ?
O11 C10 C6 115.3(3) . . ?
O12 C10 O11 128.1(3) . . ?
O12 C10 C6 116.6(3) . . ?
N13 C14 C15 119.2(4) . . ?
N13 C14 C19 115.2(3) . . ?
C15 C14 C19 125.6(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 121.8 . . ?
C18 C17 C16 116.3(4) . . ?
C18 C17 H17 121.8 . . ?
N13 C18 C17 122.2(3) . . ?
N13 C18 C22 115.2(3) . . ?
C17 C18 C22 122.6(4) . . ?
O20 C19 C14 114.8(3) . . ?
O21 C19 O20 127.2(4) . . ?
O21 C19 C14 118.0(3) . . ?
O23 C22 C18 114.8(3) . . ?
O24 C22 O23 127.9(3) . . ?
O24 C22 C18 117.4(3) . . ?
N25 C26 C27 121.2(4) . . ?
N25 C26 C31 111.6(3) . . ?
C27 C26 C31 127.3(4) . . ?
C26 C27 H27 121.1 . . ?
C26 C27 C28 117.9(4) . . ?
C28 C27 H27 121.1 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.2(4) . . ?
C30 C29 H29 120.4 . . ?
N25 C30 C29 120.9(4) . . ?
N25 C30 C34 114.4(3) . . ?
C29 C30 C34 124.7(4) . . ?
O32 C31 C26 118.7(4) . . ?
O33 C31 O32 123.7(4) . . ?
O33 C31 C26 117.6(4) . . ?
O35 C34 C30 113.7(3) . . ?
O36 C34 O35 128.0(3) . . ?
O36 C34 C30 118.3(3) . . ?
C38 C37 C40 119.8(4) . . ?
C38 C37 C41 120.1(3) . . ?
C40 C37 C41 120.1(4) . . ?
C37 C38 C37 119.9(5) . 16 ?
C37 C38 H38 120.0 . . ?
C37 C38 H38 120.0 16 . ?
Br44 C39 Br44 30.34(17) . 16 ?
C40 C39 Br44 115.6(3) . 16 ?
C40 C39 Br44 115.6(3) 16 . ?
C40 C39 Br44 120.6(3) . . ?
C40 C39 Br44 120.6(3) 16 16 ?
C40 C39 C40 121.6(6) 16 . ?
C37 C40 H40 120.3 . . ?
C39 C40 C37 119.4(4) . . ?
C39 C40 H40 120.3 . . ?
O42 C41 O43 126.7(3) . . ?
O42 C41 C37 116.8(3) . . ?
O43 C41 C37 116.4(3) . . ?
C46 C45 C50 119.3(3) . . ?
C46 C45 C51 121.4(3) . . ?
C50 C45 C51 119.3(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C55 119.9(3) . 16 ?
C48 C47 C46 120.8(3) . . ?
C48 C47 C55 119.2(3) . 16 ?
C47 C48 H48 120.5 . . ?
C49 C48 C47 119.0(3) . . ?
C49 C48 H48 120.5 . . ?
C48 C49 Br54 120.0(2) . . ?
C48 C49 C50 121.5(3) . . ?
C50 C49 Br54 118.4(2) . . ?
C45 C50 C49 119.1(3) . . ?
C45 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
O52 C51 O53 126.4(3) . . ?
O52 C51 C45 117.7(3) . . ?
O53 C51 C45 115.9(3) . . ?
O56 C55 C47 116.6(3) . 16 ?
O57 C55 O56 126.0(3) . . ?
O57 C55 C47 117.4(3) . 16 ?
O58 C59 N60 127.2(5) . . ?
O58 C59 H59 116.4 . . ?
N60 C59 H59 116.4 . . ?
N60 C61 H61A 109.5 . . ?
N60 C61 H61B 109.5 . . ?
N60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N60 C62 H62A 109.5 . . ?
N60 C62 H62B 109.5 . . ?
N60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O63 C64 N65 124.6(3) . . ?
O63 C64 H64 117.7 . . ?
N65 C64 H64 117.7 . . ?
N65 C66 H66A 109.5 . . ?
N65 C66 H66B 109.5 . . ?
N65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N65 C67 H67A 109.5 . . ?
N65 C67 H67B 109.5 . . ?
N65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O68 C69 N70 129.3(8) . . ?
O68 C69 H69 115.3 . . ?
N70 C69 H69 115.3 . . ?
N70 C71 H71A 109.5 . . ?
N70 C71 H71B 109.5 . . ?
N70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N70 C72 H72A 109.5 . . ?
N70 C72 H72B 109.5 . . ?
N70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.313 -0.837 -0.545 99929.8 19166.3 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sd78_2
_database_code_depnum_ccdc_archive 'CCDC 1817216'
_audit_update_record             
;
2018-01-16 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;
_audit_creation_date             2017-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H59 Br3 Co8 N10 O42'
_chemical_formula_sum            'C78 H59 Br3 Co8 N10 O42'
_chemical_formula_weight         2519.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -0.2280 2.4960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3550 0.9390 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           203
_space_group_name_H-M_alt        'F d -3'
_space_group_name_Hall           '-F 2uv 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'-x+1/4, y, -z+1/4'
'x, -y+1/4, -z+1/4'
'z, x, y'
'z, -x+1/4, -y+1/4'
'-z+1/4, -x+1/4, y'
'-z+1/4, x, -y+1/4'
'y, z, x'
'-y+1/4, z, -x+1/4'
'y, -z+1/4, -x+1/4'
'-y+1/4, -z+1/4, x'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x, -y+3/4, -z+3/4'
'z, x+1/2, y+1/2'
'z, -x+3/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1/2, -x+3/4'
'y, -z+3/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'-x+3/4, y, -z+3/4'
'x+1/2, -y+1/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+3/4, x, -y+3/4'
'y+1/2, z, x+1/2'
'-y+3/4, z, -x+3/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+3/4, -z+1/4, x+1/2'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+3/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+3/4, y'
'-z+3/4, x+1/2, -y+1/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+3/4, x'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y, z-1/4'
'-x, y-1/4, z-1/4'
'-z, -x, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z, -x'
'y-1/4, -z, x-1/4'
'-y, z-1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'x-1/4, -y+1/2, z+1/4'
'-x, y+1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z, x+1/4, y+1/4'
'z-1/4, x+1/4, -y+1/2'
'z-1/4, -x+1/2, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z+1/2, x+1/4'
'-y, z+1/4, x+1/4'
'y-1/4, z+1/4, -x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'x+1/4, -y, z+1/4'
'-x+1/2, y-1/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x-1/4, y+1/4'
'z+1/4, x-1/4, -y+1/2'
'z+1/4, -x, y+1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z, x+1/4'
'-y+1/2, z-1/4, x+1/4'
'y+1/4, z-1/4, -x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'x+1/4, -y+1/2, z-1/4'
'-x+1/2, y+1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/4, y-1/4'
'z+1/4, x+1/4, -y'
'z+1/4, -x+1/2, y-1/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z+1/2, x-1/4'
'-y+1/2, z+1/4, x-1/4'
'y+1/4, z+1/4, -x'

_cell_length_a                   59.303(7)
_cell_length_b                   59.303(7)
_cell_length_c                   59.303(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     208565(73)
_cell_formula_units_Z            48
_cell_measurement_reflns_used    699994
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.868
_cell_measurement_theta_min      2.290
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_process_details   HKL3000
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             60192
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       84
_diffrn_reflns_limit_h_min       -84
_diffrn_reflns_limit_k_max       81
_diffrn_reflns_limit_k_min       -82
_diffrn_reflns_limit_l_max       88
_diffrn_reflns_limit_l_min       -89
_diffrn_reflns_number            496509
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.427
_diffrn_reflns_theta_min         1.757
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'Fixed gap multiple wiggler beamline'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14502
_reflns_number_total             33519
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.000019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         33519
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1414P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H68A-H68B
 0.82 with sigma of 0.02
 C16-C15 \\sim C17-C16
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.001
4.a Rotating group:
 O68(H68A,H68B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28),
 C29(H29), C38(H38), C40(H40), C42(H42), C51(H51), C53(H53), C59(H59), C64(H64)
4.c Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Br49 Br 0.35127(2) 0.58744(2) 0.48262(2) 0.10255(16) Uani 1 1 d . . . . .
Br57 Br 0.375000 0.77163(2) 0.375000 0.2187(7) Uani 1 2 d S T P . .
Co1 Co 0.31578(2) 0.64629(2) 0.36093(2) 0.06971(13) Uani 1 1 d . . . . .
Co2 Co 0.28230(2) 0.65733(2) 0.40801(2) 0.07768(14) Uani 1 1 d . . . . .
Co3 Co 0.30218(2) 0.68865(2) 0.32113(2) 0.08491(16) Uani 1 1 d . . . . .
Co4 Co 0.29907(2) 0.59442(2) 0.33845(2) 0.08783(16) Uani 1 1 d . . . . .
O8 O 0.29053(3) 0.66857(4) 0.37287(4) 0.0776(5) Uani 1 1 d . . . . .
O9 O 0.27737(4) 0.69062(4) 0.34511(4) 0.0849(6) Uani 1 1 d . . . . .
O11 O 0.26070(4) 0.65708(4) 0.43602(4) 0.0843(6) Uani 1 1 d . . . . .
O12 O 0.23147(4) 0.67470(5) 0.45168(4) 0.0989(7) Uani 1 1 d . . . . .
O20 O 0.28904(5) 0.71680(5) 0.30386(5) 0.1137(9) Uani 1 1 d . . . . .
O21 O 0.26527(10) 0.72707(9) 0.27699(9) 0.198(2) Uani 1 1 d . . . . .
O23 O 0.30274(3) 0.65076(4) 0.32771(4) 0.0800(5) Uani 1 1 d . . . . .
O24 O 0.28564(4) 0.61840(5) 0.31652(4) 0.0882(6) Uani 1 1 d . . . . .
O32 O 0.28758(5) 0.56887(6) 0.31699(5) 0.1154(9) Uani 1 1 d . . . . .
O33 O 0.25992(8) 0.54349(8) 0.31174(9) 0.1776(19) Uani 1 1 d . . . . .
O35 O 0.29282(3) 0.61943(4) 0.36616(4) 0.0786(5) Uani 1 1 d . . . . .
O36 O 0.26701(3) 0.62919(4) 0.39254(4) 0.0832(6) Uani 1 1 d . . . . .
O44 O 0.30589(3) 0.63609(4) 0.42071(4) 0.0827(6) Uani 1 1 d . . . . .
O45 O 0.32961(3) 0.64482(4) 0.39277(3) 0.0751(5) Uani 1 1 d . . . . .
O47 O 0.42020(4) 0.59929(4) 0.42529(4) 0.0874(6) Uani 1 1 d . . . . .
O48 O 0.40956(3) 0.62402(4) 0.39900(4) 0.0805(5) Uani 1 1 d . . . . .
O55 O 0.33901(3) 0.67146(4) 0.35464(4) 0.0764(5) Uani 1 1 d . . . . .
O56 O 0.32450(4) 0.70384(4) 0.34227(4) 0.0861(6) Uani 1 1 d . . . . .
O58 O 0.29884(4) 0.68591(5) 0.42068(4) 0.0952(7) Uani 1 1 d . . . . .
O63 O 0.32777(5) 0.68520(5) 0.29748(5) 0.1027(7) Uani 1 1 d . . . . .
O68 O 0.31413(6) 0.57243(6) 0.36247(7) 0.1294(11) Uani 1 1 d . . . . .
H68A H 0.326982 0.575919 0.375269 0.194 Uiso 1 1 d DGR . . . .
H68B H 0.311200 0.554456 0.365534 0.194 Uiso 1 1 d DGR . . . .
N1 N 0.25722(4) 0.67896(5) 0.39891(4) 0.0761(6) Uani 1 1 d . . . . .
N13 N 0.27994(5) 0.67415(7) 0.29881(5) 0.0938(8) Uani 1 1 d . . . . .
N25 N 0.26793(5) 0.58700(6) 0.35156(6) 0.0975(9) Uani 1 1 d . . . . .
N60 N 0.32393(6) 0.71376(6) 0.42802(6) 0.1059(10) Uani 1 1 d . . . . .
N65 N 0.36344(6) 0.67782(5) 0.28766(5) 0.0966(9) Uani 1 1 d . . . . .
C2 C 0.25733(5) 0.68895(6) 0.37855(5) 0.0766(7) Uani 1 1 d . . . . .
C3 C 0.24121(6) 0.70478(6) 0.37316(7) 0.0864(8) Uani 1 1 d . . . . .
H3 H 0.241318 0.711834 0.358777 0.104 Uiso 1 1 calc R . . . .
C4 C 0.22472(7) 0.71040(6) 0.38898(7) 0.0936(10) Uani 1 1 d . . . . .
H4 H 0.213504 0.721263 0.385416 0.112 Uiso 1 1 calc R . . . .
C5 C 0.22481(6) 0.69999(6) 0.41002(7) 0.0896(9) Uani 1 1 d . . . . .
H5 H 0.213709 0.703523 0.421017 0.107 Uiso 1 1 calc R . . . .
C6 C 0.24179(5) 0.68413(6) 0.41450(6) 0.0789(8) Uani 1 1 d . . . . .
C7 C 0.27659(5) 0.68225(5) 0.36403(5) 0.0739(7) Uani 1 1 d . . . . .
C10 C 0.24465(5) 0.67148(6) 0.43609(5) 0.0803(8) Uani 1 1 d . . . . .
C14 C 0.26871(9) 0.68819(10) 0.28467(8) 0.1208(15) Uani 1 1 d . . . . .
C15 C 0.25425(12) 0.68058(12) 0.26910(9) 0.149(2) Uani 1 1 d D . . . .
H15 H 0.246653 0.690744 0.259320 0.179 Uiso 1 1 calc R . . . .
C16 C 0.25060(12) 0.65746(12) 0.26755(10) 0.168(3) Uani 1 1 d D U . . .
H16 H 0.240451 0.651624 0.256620 0.202 Uiso 1 1 calc R . . . .
C17 C 0.26208(8) 0.64271(9) 0.28234(7) 0.1114(13) Uani 1 1 d D . . . .
H17 H 0.259901 0.626852 0.281677 0.134 Uiso 1 1 calc R . . . .
C18 C 0.27655(6) 0.65231(8) 0.29775(6) 0.0941(11) Uani 1 1 d . . . . .
C19 C 0.27472(10) 0.71209(11) 0.28827(9) 0.1336(17) Uani 1 1 d . . . . .
C22 C 0.28930(5) 0.63892(7) 0.31551(5) 0.0858(9) Uani 1 1 d . . . . .
C26 C 0.25671(7) 0.56963(8) 0.34169(9) 0.1112(13) Uani 1 1 d . . . . .
C27 C 0.23598(8) 0.56344(9) 0.35032(10) 0.1245(17) Uani 1 1 d . . . . .
H27 H 0.227775 0.551328 0.343787 0.149 Uiso 1 1 calc R . . . .
C28 C 0.22725(8) 0.57511(9) 0.36868(9) 0.1194(15) Uani 1 1 d . . . . .
H28 H 0.212967 0.570950 0.374625 0.143 Uiso 1 1 calc R . . . .
C29 C 0.23908(6) 0.59269(8) 0.37841(7) 0.0985(11) Uani 1 1 d . . . . .
H29 H 0.233185 0.600583 0.391043 0.118 Uiso 1 1 calc R . . . .
C30 C 0.25973(5) 0.59847(6) 0.36922(6) 0.0854(9) Uani 1 1 d . . . . .
C31 C 0.26869(9) 0.55990(10) 0.32263(10) 0.1334(18) Uani 1 1 d . . . . .
C34 C 0.27426(5) 0.61738(6) 0.37685(6) 0.0819(8) Uani 1 1 d . . . . .
C37 C 0.34341(5) 0.62312(5) 0.42313(5) 0.0660(6) Uani 1 1 d . . . . .
C38 C 0.33925(5) 0.61255(5) 0.44379(5) 0.0729(7) Uani 1 1 d . . . . .
H38 H 0.324685 0.613058 0.450434 0.087 Uiso 1 1 calc R . . . .
C39 C 0.35660(6) 0.60144(5) 0.45427(6) 0.0791(8) Uani 1 1 d . . . . .
C40 C 0.37814(6) 0.60056(5) 0.44529(6) 0.0806(8) Uani 1 1 d . . . . .
H40 H 0.389784 0.592701 0.452986 0.097 Uiso 1 1 calc R . . . .
C41 C 0.38260(5) 0.61133(5) 0.42483(5) 0.0713(7) Uani 1 1 d . . . . .
C42 C 0.36483(5) 0.62261(4) 0.41365(5) 0.0663(6) Uani 1 1 d . . . . .
H42 H 0.367545 0.629856 0.399625 0.080 Uiso 1 1 calc R . . . .
C43 C 0.32462(5) 0.63538(5) 0.41101(5) 0.0701(6) Uani 1 1 d . . . . .
C46 C 0.40585(5) 0.61162(6) 0.41571(6) 0.0776(7) Uani 1 1 d . . . . .
C50 C 0.35748(5) 0.70511(6) 0.36474(6) 0.0807(8) Uani 1 1 d . . . . .
C51 C 0.375000 0.69343(8) 0.375000 0.0779(10) Uani 1 2 d S T P . .
H51 H 0.375001 0.677407 0.374997 0.093 Uiso 1 2 calc RS T P . .
C52 C 0.375000 0.73970(10) 0.375000 0.125(2) Uani 1 2 d S T P . .
C53 C 0.35779(6) 0.72847(6) 0.36466(8) 0.1029(12) Uani 1 1 d . . . . .
H53 H 0.346065 0.736636 0.357421 0.124 Uiso 1 1 calc R . . . .
C54 C 0.33866(5) 0.69254(6) 0.35325(5) 0.0762(7) Uani 1 1 d . . . . .
C59 C 0.31734(6) 0.69353(7) 0.41953(7) 0.0938(10) Uani 1 1 d . . . . .
H59 H 0.328441 0.684744 0.412041 0.113 Uiso 1 1 calc R . . . .
C61 C 0.34692(10) 0.72013(9) 0.42725(11) 0.1394(19) Uani 1 1 d . . . . .
H61A H 0.355814 0.707880 0.420632 0.209 Uiso 1 1 calc GR . . . .
H61B H 0.352300 0.723199 0.442568 0.209 Uiso 1 1 calc GR . . . .
H61C H 0.348551 0.733737 0.418010 0.209 Uiso 1 1 calc GR . . . .
C62 C 0.30747(10) 0.72774(8) 0.43963(9) 0.1318(17) Uani 1 1 d . . . . .
H62A H 0.292460 0.721009 0.438083 0.198 Uiso 1 1 calc GR . . . .
H62B H 0.307435 0.742870 0.432980 0.198 Uiso 1 1 calc GR . . . .
H62C H 0.311430 0.728767 0.455638 0.198 Uiso 1 1 calc GR . . . .
C64 C 0.34542(7) 0.67561(6) 0.30071(6) 0.0880(9) Uani 1 1 d . . . . .
H64 H 0.346473 0.665867 0.313380 0.106 Uiso 1 1 calc R . . . .
C66 C 0.38437(8) 0.66550(7) 0.29174(7) 0.1069(12) Uani 1 1 d . . . . .
H66A H 0.383948 0.658767 0.306827 0.160 Uiso 1 1 calc GR . . . .
H66B H 0.397169 0.675900 0.290705 0.160 Uiso 1 1 calc GR . . . .
H66C H 0.386033 0.653570 0.280428 0.160 Uiso 1 1 calc GR . . . .
C67 C 0.36261(9) 0.69153(9) 0.26734(8) 0.1267(17) Uani 1 1 d . . . . .
H67A H 0.369729 0.683334 0.254872 0.190 Uiso 1 1 calc GR . . . .
H67B H 0.370689 0.705710 0.269926 0.190 Uiso 1 1 calc GR . . . .
H67C H 0.346867 0.694773 0.263516 0.190 Uiso 1 1 calc GR . . . .


_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
Br49 C39 1.902(3) . ?
Br57 C52 1.893(6) . ?
Co1 O8 2.119(2) . ?
Co1 O23 2.133(2) . ?
Co1 O35 2.119(2) . ?
Co1 O45 2.061(2) . ?
Co1 O48 2.057(2) 27 ?
Co1 O55 2.065(2) . ?
Co2 O8 2.241(2) . ?
Co2 O11 2.098(2) . ?
Co2 O36 2.110(3) . ?
Co2 O44 2.028(2) . ?
Co2 O58 2.098(3) . ?
Co2 N1 2.037(3) . ?
Co3 O9 2.049(2) . ?
Co3 O20 2.108(3) . ?
Co3 O23 2.280(2) . ?
Co3 O56 2.034(2) . ?
Co3 O63 2.077(3) . ?
Co3 N13 2.057(3) . ?
Co4 O24 2.085(3) . ?
Co4 O32 2.093(3) . ?
Co4 O35 2.245(2) . ?
Co4 O47 2.017(2) 27 ?
Co4 O68 2.128(4) . ?
Co4 N25 2.052(3) . ?
O8 C7 1.271(4) . ?
O9 C7 1.228(4) . ?
O11 C10 1.279(4) . ?
O12 C10 1.226(4) . ?
O20 C19 1.286(6) . ?
O21 C19 1.246(6) . ?
O23 C22 1.285(4) . ?
O24 C22 1.237(5) . ?
O32 C31 1.285(5) . ?
O33 C31 1.278(6) . ?
O35 C34 1.276(4) . ?
O36 C34 1.241(4) . ?
O44 C43 1.251(3) . ?
O45 C43 1.253(3) . ?
O47 C46 1.258(4) . ?
O48 C46 1.254(4) . ?
O55 C54 1.253(4) . ?
O56 C54 1.256(4) . ?
O58 C59 1.188(4) . ?
O63 C64 1.207(5) . ?
O68 H68A 1.0952 . ?
O68 H68B 1.0953 . ?
N1 C2 1.345(4) . ?
N1 C6 1.336(4) . ?
N13 C14 1.357(6) . ?
N13 C18 1.312(6) . ?
N25 C26 1.359(5) . ?
N25 C30 1.340(5) . ?
N60 C59 1.358(5) . ?
N60 C61 1.415(6) . ?
N60 C62 1.454(6) . ?
N65 C64 1.325(5) . ?
N65 C66 1.460(5) . ?
N65 C67 1.455(5) . ?
C2 C3 1.378(5) . ?
C2 C7 1.484(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(5) . ?
C6 C10 1.493(5) . ?
C14 C15 1.339(7) . ?
C14 C19 1.477(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.414(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(6) . ?
C18 C22 1.520(5) . ?
C26 C27 1.381(6) . ?
C26 C31 1.454(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(4) . ?
C30 C34 1.485(5) . ?
C37 C38 1.398(4) . ?
C37 C42 1.390(4) . ?
C37 C43 1.512(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.371(4) . ?
C39 C40 1.385(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.396(4) . ?
C41 C42 1.413(4) . ?
C41 C46 1.481(4) . ?
C42 H42 0.9500 . ?
C50 C51 1.389(4) . ?
C50 C53 1.386(5) . ?
C50 C54 1.506(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.364(5) 27 ?
C52 C53 1.364(5) . ?
C53 H53 0.9500 . ?
C59 H59 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C64 H64 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 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
O8 Co1 O23 88.57(9) . . ?
O8 Co1 O35 88.04(8) . . ?
O35 Co1 O23 89.77(8) . . ?
O45 Co1 O8 90.07(8) . . ?
O45 Co1 O23 174.86(9) . . ?
O45 Co1 O35 95.14(8) . . ?
O45 Co1 O55 86.01(8) . . ?
O48 Co1 O8 177.04(9) 27 . ?
O48 Co1 O23 94.20(9) 27 . ?
O48 Co1 O35 90.94(9) 27 . ?
O48 Co1 O45 87.26(9) 27 . ?
O48 Co1 O55 86.44(9) 27 . ?
O55 Co1 O8 94.64(9) . . ?
O55 Co1 O23 89.15(8) . . ?
O55 Co1 O35 177.08(9) . . ?
O11 Co2 O8 150.61(9) . . ?
O11 Co2 O36 94.37(9) . . ?
O11 Co2 O58 90.42(10) . . ?
O36 Co2 O8 85.68(8) . . ?
O44 Co2 O8 112.32(8) . . ?
O44 Co2 O11 97.05(9) . . ?
O44 Co2 O36 88.09(10) . . ?
O44 Co2 O58 92.65(10) . . ?
O44 Co2 N1 173.45(10) . . ?
O58 Co2 O8 89.49(9) . . ?
O58 Co2 O36 175.02(9) . . ?
N1 Co2 O8 74.07(9) . . ?
N1 Co2 O11 76.60(10) . . ?
N1 Co2 O36 93.96(10) . . ?
N1 Co2 O58 85.84(10) . . ?
O9 Co3 O20 91.52(11) . . ?
O9 Co3 O23 87.02(9) . . ?
O9 Co3 O63 177.30(11) . . ?
O9 Co3 N13 90.58(11) . . ?
O20 Co3 O23 150.31(11) . . ?
O56 Co3 O9 90.82(10) . . ?
O56 Co3 O20 100.91(11) . . ?
O56 Co3 O23 108.75(9) . . ?
O56 Co3 O63 89.08(11) . . ?
O56 Co3 N13 177.81(11) . . ?
O63 Co3 O20 91.14(12) . . ?
O63 Co3 O23 90.46(10) . . ?
N13 Co3 O20 77.37(14) . . ?
N13 Co3 O23 73.00(12) . . ?
N13 Co3 O63 89.60(12) . . ?
O24 Co4 O32 89.43(13) . . ?
O24 Co4 O35 86.72(9) . . ?
O24 Co4 O68 174.77(13) . . ?
O32 Co4 O35 150.43(10) . . ?
O32 Co4 O68 95.76(15) . . ?
O47 Co4 O24 89.75(10) 27 . ?
O47 Co4 O32 98.75(11) 27 . ?
O47 Co4 O35 110.53(8) 27 . ?
O47 Co4 O68 88.80(12) 27 . ?
O47 Co4 N25 175.66(13) 27 . ?
O68 Co4 O35 89.09(12) . . ?
N25 Co4 O24 92.21(12) . . ?
N25 Co4 O32 77.41(13) . . ?
N25 Co4 O35 73.46(11) . . ?
N25 Co4 O68 89.58(13) . . ?
Co1 O8 Co2 106.21(9) . . ?
C7 O8 Co1 136.0(2) . . ?
C7 O8 Co2 115.58(18) . . ?
C7 O9 Co3 129.6(2) . . ?
C10 O11 Co2 116.9(2) . . ?
C19 O20 Co3 114.9(3) . . ?
Co1 O23 Co3 106.61(10) . . ?
C22 O23 Co1 132.6(2) . . ?
C22 O23 Co3 115.6(2) . . ?
C22 O24 Co4 129.4(2) . . ?
C31 O32 Co4 115.2(3) . . ?
Co1 O35 Co4 106.45(8) . . ?
C34 O35 Co1 134.3(2) . . ?
C34 O35 Co4 116.3(2) . . ?
C34 O36 Co2 128.6(2) . . ?
C43 O44 Co2 117.56(19) . . ?
C43 O45 Co1 135.7(2) . . ?
C46 O47 Co4 120.8(2) . 27 ?
C46 O48 Co1 136.7(2) . 27 ?
C54 O55 Co1 136.21(19) . . ?
C54 O56 Co3 121.2(2) . . ?
C59 O58 Co2 135.9(3) . . ?
C64 O63 Co3 125.0(2) . . ?
Co4 O68 H68A 129.8 . . ?
Co4 O68 H68B 129.9 . . ?
H68A O68 H68B 100.3 . . ?
C2 N1 Co2 120.8(2) . . ?
C6 N1 Co2 117.5(2) . . ?
C6 N1 C2 121.6(3) . . ?
C14 N13 Co3 117.1(3) . . ?
C18 N13 Co3 122.8(3) . . ?
C18 N13 C14 120.1(4) . . ?
C26 N25 Co4 116.1(3) . . ?
C30 N25 Co4 120.9(2) . . ?
C30 N25 C26 123.0(3) . . ?
C59 N60 C61 120.1(4) . . ?
C59 N60 C62 119.1(4) . . ?
C61 N60 C62 120.6(4) . . ?
C64 N65 C66 122.6(3) . . ?
C64 N65 C67 120.8(4) . . ?
C67 N65 C66 116.4(3) . . ?
N1 C2 C3 120.3(3) . . ?
N1 C2 C7 114.0(3) . . ?
C3 C2 C7 125.6(3) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.0(3) . . ?
C6 C5 H5 121.0 . . ?
N1 C6 C5 120.9(3) . . ?
N1 C6 C10 113.6(3) . . ?
C5 C6 C10 125.5(3) . . ?
O8 C7 C2 115.6(3) . . ?
O9 C7 O8 127.6(3) . . ?
O9 C7 C2 116.8(3) . . ?
O11 C10 C6 114.7(3) . . ?
O12 C10 O11 125.5(3) . . ?
O12 C10 C6 119.7(3) . . ?
N13 C14 C19 112.4(4) . . ?
C15 C14 N13 122.3(6) . . ?
C15 C14 C19 125.3(5) . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.5(5) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 121.4 . . ?
C18 C17 C16 117.1(5) . . ?
C18 C17 H17 121.4 . . ?
N13 C18 C17 122.4(4) . . ?
N13 C18 C22 114.0(3) . . ?
C17 C18 C22 123.6(4) . . ?
O20 C19 C14 118.1(4) . . ?
O21 C19 O20 121.9(6) . . ?
O21 C19 C14 119.9(5) . . ?
O23 C22 C18 114.4(4) . . ?
O24 C22 O23 128.2(3) . . ?
O24 C22 C18 117.4(3) . . ?
N25 C26 C27 118.5(5) . . ?
N25 C26 C31 113.4(4) . . ?
C27 C26 C31 128.1(4) . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.3(4) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.9 . . ?
C28 C29 C30 118.1(4) . . ?
C30 C29 H29 120.9 . . ?
N25 C30 C29 120.2(4) . . ?
N25 C30 C34 114.3(3) . . ?
C29 C30 C34 125.5(4) . . ?
O32 C31 C26 117.6(4) . . ?
O33 C31 O32 122.6(5) . . ?
O33 C31 C26 119.7(4) . . ?
O35 C34 C30 114.9(3) . . ?
O36 C34 O35 128.1(3) . . ?
O36 C34 C30 117.0(3) . . ?
C38 C37 C43 120.1(2) . . ?
C42 C37 C38 120.4(3) . . ?
C42 C37 C43 119.5(2) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.7(3) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 Br49 119.1(2) . . ?
C38 C39 C40 122.4(3) . . ?
C40 C39 Br49 118.5(2) . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.5(3) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 118.9(3) . . ?
C40 C41 C46 119.9(3) . . ?
C42 C41 C46 121.2(3) . . ?
C37 C42 C41 120.2(3) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
O44 C43 O45 126.2(3) . . ?
O44 C43 C37 116.9(2) . . ?
O45 C43 C37 116.8(2) . . ?
O47 C46 C41 117.3(3) . . ?
O48 C46 O47 125.4(3) . . ?
O48 C46 C41 117.3(3) . . ?
C51 C50 C54 120.4(3) . . ?
C53 C50 C51 119.4(3) . . ?
C53 C50 C54 120.2(3) . . ?
C50 C51 C50 120.2(4) 27 . ?
C50 C51 H51 119.9 27 . ?
C50 C51 H51 119.9 . . ?
C53 C52 Br57 119.2(3) 27 . ?
C53 C52 Br57 119.2(3) . . ?
C53 C52 C53 121.5(5) 27 . ?
C50 C53 H53 120.1 . . ?
C52 C53 C50 119.8(4) . . ?
C52 C53 H53 120.1 . . ?
O55 C54 O56 125.3(3) . . ?
O55 C54 C50 116.8(3) . . ?
O56 C54 C50 117.8(3) . . ?
O58 C59 N60 125.5(4) . . ?
O58 C59 H59 117.3 . . ?
N60 C59 H59 117.3 . . ?
N60 C61 H61A 109.5 . . ?
N60 C61 H61B 109.5 . . ?
N60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N60 C62 H62A 109.5 . . ?
N60 C62 H62B 109.5 . . ?
N60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O63 C64 N65 124.1(4) . . ?
O63 C64 H64 118.0 . . ?
N65 C64 H64 118.0 . . ?
N65 C66 H66A 109.5 . . ?
N65 C66 H66B 109.5 . . ?
N65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N65 C67 H67A 109.5 . . ?
N65 C67 H67B 109.5 . . ?
N65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.017 -0.538 -0.069 115964.1 30289.5 ?


_olex2_submission_special_instructions 'No special instructions were received'
