# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1826188'
_audit_update_record             
;
2018-08-28 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;
_audit_creation_date             2018-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H50 Co4 N8 O20'
_chemical_formula_sum            'C50 H50 Co4 N8 O20'
_chemical_formula_weight         1318.70
_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 0.0033 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'
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
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                   15.6970(8)
_cell_length_b                   19.1711(10)
_cell_length_c                   18.4094(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.743(2)
_cell_angle_gamma                90
_cell_volume                     5460.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    88121
_cell_measurement_temperature    298
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      28.3
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(SHELDRICK,2008)
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            88121
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         2.840
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9941
_reflns_number_total             13570
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'BRUKER APEX III'
_computing_data_collection       'BRUKER APEX III'
_computing_data_reduction        'SAINT (BRUKER APEX III)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.00097(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         13570
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.041
_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)+(0.0428P)²+5.4632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1119
_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) groups, All O(H,H) groups
2. Restrained distances
 O18A-N8 \\sim O18B-N8 \\sim O19B-N8 \\sim O19A-N8
 with sigma of 0.02
3. Others
 Fixed Sof: H14(0.5) H14A(0.5) O18A(0.5) O18B(0.5) O19A(0.5) O19B(0.5)
4.a Riding coordinates:
 O13(H13), O14(H14,H14A)
4.b Me refined with riding coordinates:
 C50(H50A,H50B,H50C)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13A),
 C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C35(H35), C36(H36), C37(H37), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Co1 Co 0.00154(2) 1.05459(2) 0.77776(2) 0.03863(10) Uani 1 1 d . . . . .
Co2 Co 0.15766(2) 0.94823(2) 0.73260(2) 0.03426(9) Uani 1 1 d . . . . .
Co3 Co 0.32695(2) 0.87306(2) 0.76764(2) 0.03534(9) Uani 1 1 d . . . . .
Co4 Co 0.53173(2) 0.84216(2) 0.74448(2) 0.04706(11) Uani 1 1 d . . . . .
O1 O -0.10923(11) 0.99172(10) 0.78885(13) 0.0513(5) Uani 1 1 d . . . . .
O2 O 0.03973(10) 0.95478(9) 0.76285(11) 0.0377(4) Uani 1 1 d . . . . .
O3 O 0.40753(11) 0.81059(9) 0.72175(11) 0.0419(4) Uani 1 1 d . . . . .
O4 O 0.53632(12) 0.74729(11) 0.67990(14) 0.0599(6) Uani 1 1 d . . . . .
O5 O -0.08109(14) 1.18372(12) 0.95861(12) 0.0603(6) Uani 1 1 d . . . . .
O6 O -0.01698(12) 1.11214(11) 0.86035(11) 0.0510(5) Uani 1 1 d . . . . .
O7 O 0.26637(11) 0.94221(9) 0.68587(10) 0.0376(4) Uani 1 1 d . . . . .
O8 O 0.36841(15) 0.90682(12) 0.59348(13) 0.0614(6) Uani 1 1 d . . . . .
O9 O 0.13797(14) 0.95055(13) 0.91321(12) 0.0611(6) Uani 1 1 d . . . . .
O10 O 0.25095(11) 0.92550(9) 0.82886(10) 0.0396(4) Uani 1 1 d . . . . .
O11 O 0.61213(13) 0.88010(12) 0.68771(14) 0.0599(6) Uani 1 1 d . . . . .
O12 O 0.73393(16) 0.89884(16) 0.61025(15) 0.0784(8) Uani 1 1 d . . . . .
O13 O 0.09000(16) 0.96480(14) 0.62164(13) 0.0688(7) Uani 1 1 d . . . . .
H13 H 0.058408 1.000905 0.620720 0.103 Uiso 1 1 d R . . . .
O14 O 0.36251(16) 0.80719(17) 0.86354(15) 0.0859(9) Uani 1 1 d . . . . .
H14 H 0.415725 0.799501 0.862912 0.129 Uiso 0.5 1 d R . P A 1
H14A H 0.405525 0.818970 0.895732 0.129 Uiso 0.5 1 d R . P B 2
O15 O -0.0883(2) 1.12968(16) 0.71129(17) 0.0922(9) Uani 1 1 d . . . . .
O16 O -0.0266(2) 1.0629(2) 0.6522(2) 0.1221(13) Uani 1 1 d . . . . .
O17 O -0.1165(2) 1.13675(18) 0.59429(18) 0.1062(11) Uani 1 1 d . . . . .
O18A O 0.5283(5) 0.7876(5) 0.8452(5) 0.112(3) Uani 0.5 1 d D . P C 1
O18B O 0.5331(5) 0.8275(5) 0.8849(8) 0.170(6) Uani 0.5 1 d D . P C 2
O19A O 0.6559(6) 0.8126(8) 0.8473(6) 0.133(5) Uani 0.5 1 d D . P C 1
O19B O 0.6252(10) 0.7954(6) 0.8261(6) 0.146(6) Uani 0.5 1 d D . P C 2
O20 O 0.6266(2) 0.77080(17) 0.94252(17) 0.1041(11) Uani 1 1 d . . . . .
N1 N 0.14541(12) 0.84085(10) 0.72977(12) 0.0350(5) Uani 1 1 d . . . . .
N2 N 0.22552(12) 0.80880(10) 0.72354(12) 0.0344(4) Uani 1 1 d . . . . .
N3 N 0.12664(13) 1.08868(11) 0.78974(13) 0.0376(5) Uani 1 1 d . . . . .
N4 N 0.17852(13) 1.05385(11) 0.74505(13) 0.0393(5) Uani 1 1 d . . . . .
N5 N 0.42435(13) 0.94330(11) 0.80600(13) 0.0413(5) Uani 1 1 d . . . . .
N6 N 0.49674(13) 0.93993(12) 0.77061(14) 0.0435(5) Uani 1 1 d . . . . .
N7 N -0.0765(2) 1.11097(15) 0.64885(17) 0.0603(7) Uani 1 1 d . . . . .
N8 N 0.60056(19) 0.79373(15) 0.8823(2) 0.0665(8) Uani 1 1 d D . . . .
C1 C -0.18468(17) 1.01826(17) 0.81262(17) 0.0501(7) Uani 1 1 d . . . . .
H1A H -0.189507 0.998526 0.859677 0.075 Uiso 1 1 calc GR . . . .
H1B H -0.234755 1.006025 0.777354 0.075 Uiso 1 1 calc GR . . . .
H1C H -0.180629 1.068102 0.816843 0.075 Uiso 1 1 calc GR . . . .
C2 C -0.09849(16) 0.92084(14) 0.78269(16) 0.0394(6) Uani 1 1 d . . . . .
C3 C -0.16010(17) 0.87204(17) 0.78896(19) 0.0533(8) Uani 1 1 d . . . . .
H3 H -0.214136 0.885640 0.798163 0.064 Uiso 1 1 calc R . . . .
C4 C -0.14138(19) 0.80192(17) 0.7815(2) 0.0647(10) Uani 1 1 d . . . . .
H4 H -0.183061 0.768411 0.785840 0.078 Uiso 1 1 calc R . . . .
C5 C -0.06169(18) 0.78168(15) 0.76766(19) 0.0537(8) Uani 1 1 d . . . . .
H5 H -0.049795 0.734544 0.762866 0.064 Uiso 1 1 calc R . . . .
C6 C 0.00231(15) 0.83185(13) 0.76068(15) 0.0374(6) Uani 1 1 d . . . . .
C7 C -0.01567(14) 0.90296(13) 0.76769(14) 0.0335(5) Uani 1 1 d . . . . .
C8 C 0.08465(15) 0.80342(13) 0.74730(15) 0.0379(6) Uani 1 1 d . . . . .
H8 H 0.093299 0.755520 0.751799 0.045 Uiso 1 1 calc R . . . .
C9 C 0.22643(15) 0.75677(12) 0.68052(15) 0.0359(5) Uani 1 1 d . . . . .
H9 H 0.173556 0.738383 0.658358 0.043 Uiso 1 1 calc R . . . .
C10 C 0.30446(16) 0.72428(13) 0.66380(15) 0.0364(5) Uani 1 1 d . . . . .
C11 C 0.29283(19) 0.66282(14) 0.62113(17) 0.0464(7) Uani 1 1 d . . . . .
H11 H 0.237508 0.644453 0.608140 0.056 Uiso 1 1 calc R . . . .
C12 C 0.3608(2) 0.62946(15) 0.5983(2) 0.0568(8) Uani 1 1 d . . . . .
H12 H 0.351708 0.588869 0.570404 0.068 Uiso 1 1 calc R . . . .
C13 C 0.4435(2) 0.65682(15) 0.61723(19) 0.0548(8) Uani 1 1 d . . . . .
H13A H 0.490048 0.634762 0.601721 0.066 Uiso 1 1 calc R . . . .
C14 C 0.45635(17) 0.71613(14) 0.65864(17) 0.0450(6) Uani 1 1 d . . . . .
C15 C 0.38839(16) 0.75255(12) 0.68361(15) 0.0368(5) Uani 1 1 d . . . . .
C16 C 0.6074(2) 0.7251(2) 0.6464(3) 0.0963(16) Uani 1 1 d . . . . .
H16A H 0.591387 0.727314 0.593733 0.144 Uiso 1 1 calc GR . . . .
H16B H 0.622401 0.677967 0.660909 0.144 Uiso 1 1 calc GR . . . .
H16C H 0.656058 0.755010 0.661939 0.144 Uiso 1 1 calc GR . . . .
C17 C -0.1155(3) 1.2169(3) 1.0167(3) 0.0958(15) Uani 1 1 d . . . . .
H17A H -0.088787 1.197762 1.063150 0.144 Uiso 1 1 calc GR . . . .
H17B H -0.176793 1.209203 1.009955 0.144 Uiso 1 1 calc GR . . . .
H17C H -0.104190 1.266086 1.015965 0.144 Uiso 1 1 calc GR . . . .
C18 C 0.00581(19) 1.19075(15) 0.95939(16) 0.0462(6) Uani 1 1 d . . . . .
C19 C 0.0605(2) 1.22952(19) 1.00935(19) 0.0639(9) Uani 1 1 d . . . . .
H19 H 0.038857 1.253527 1.046156 0.077 Uiso 1 1 calc R . . . .
C20 C 0.1485(3) 1.2336(2) 1.0059(2) 0.0741(11) Uani 1 1 d . . . . .
H20 H 0.185364 1.259195 1.040850 0.089 Uiso 1 1 calc R . . . .
C21 C 0.1802(2) 1.19982(17) 0.95101(18) 0.0578(8) Uani 1 1 d . . . . .
H21 H 0.238723 1.203304 0.948306 0.069 Uiso 1 1 calc R . . . .
C22 C 0.12593(17) 1.15996(13) 0.89864(15) 0.0410(6) Uani 1 1 d . . . . .
C23 C 0.03708(17) 1.15253(13) 0.90269(15) 0.0398(6) Uani 1 1 d . . . . .
C24 C 0.16563(17) 1.12500(13) 0.84418(16) 0.0407(6) Uani 1 1 d . . . . .
H24 H 0.225340 1.128950 0.848602 0.049 Uiso 1 1 calc R . . . .
C25 C 0.22960(17) 1.09051(14) 0.71302(16) 0.0435(6) Uani 1 1 d . . . . .
H25 H 0.229463 1.138412 0.720970 0.052 Uiso 1 1 calc R . . . .
C26 C 0.28728(18) 1.06478(14) 0.66587(17) 0.0449(6) Uani 1 1 d . . . . .
C27 C 0.3288(2) 1.11638(17) 0.6292(2) 0.0634(9) Uani 1 1 d . . . . .
H27 H 0.318802 1.163323 0.637353 0.076 Uiso 1 1 calc R . . . .
C28 C 0.3837(2) 1.0978(2) 0.5820(2) 0.0727(11) Uani 1 1 d . . . . .
H28 H 0.411313 1.132143 0.558920 0.087 Uiso 1 1 calc R . . . .
C29 C 0.3981(2) 1.02808(19) 0.56862(19) 0.0608(9) Uani 1 1 d . . . . .
H29 H 0.434603 1.015861 0.535845 0.073 Uiso 1 1 calc R . . . .
C30 C 0.35869(18) 0.97665(16) 0.60348(16) 0.0464(6) Uani 1 1 d . . . . .
C31 C 0.30228(16) 0.99373(14) 0.65367(15) 0.0391(6) Uani 1 1 d . . . . .
C32 C 0.4283(2) 0.8851(2) 0.54834(19) 0.0654(9) Uani 1 1 d . . . . .
H32A H 0.485034 0.901572 0.569026 0.098 Uiso 1 1 calc GR . . . .
H32B H 0.411735 0.904003 0.499705 0.098 Uiso 1 1 calc GR . . . .
H32C H 0.428816 0.835115 0.545748 0.098 Uiso 1 1 calc GR . . . .
C33 C 0.0721(2) 0.9655(2) 0.9557(2) 0.0673(10) Uani 1 1 d . . . . .
H33A H 0.090316 0.949790 1.005409 0.101 Uiso 1 1 calc GR . . . .
H33B H 0.019811 0.941909 0.934625 0.101 Uiso 1 1 calc GR . . . .
H33C H 0.061946 1.014885 0.955622 0.101 Uiso 1 1 calc GR . . . .
C34 C 0.21653(19) 0.98079(15) 0.93443(16) 0.0458(6) Uani 1 1 d . . . . .
C35 C 0.2384(2) 1.02363(16) 0.99458(16) 0.0552(8) Uani 1 1 d . . . . .
H35 H 0.197351 1.034453 1.023761 0.066 Uiso 1 1 calc R . . . .
C36 C 0.3218(3) 1.05108(16) 1.01230(17) 0.0597(9) Uani 1 1 d . . . . .
H36 H 0.336425 1.079433 1.053515 0.072 Uiso 1 1 calc R . . . .
C37 C 0.3818(2) 1.03607(15) 0.96879(17) 0.0535(8) Uani 1 1 d . . . . .
H37 H 0.437317 1.054214 0.980960 0.064 Uiso 1 1 calc R . . . .
C38 C 0.36100(18) 0.99346(13) 0.90563(15) 0.0415(6) Uani 1 1 d . . . . .
C39 C 0.27666(18) 0.96527(13) 0.88673(14) 0.0382(6) Uani 1 1 d . . . . .
C40 C 0.42852(18) 0.98266(14) 0.86252(16) 0.0436(6) Uani 1 1 d . . . . .
H40 H 0.480039 1.006652 0.877272 0.052 Uiso 1 1 calc R . . . .
C41 C 0.52364(17) 0.99775(16) 0.74549(17) 0.0475(7) Uani 1 1 d . . . . .
H41 H 0.496006 1.038684 0.755470 0.057 Uiso 1 1 calc R . . . .
C42 C 0.59243(18) 1.00360(17) 0.70366(17) 0.0495(7) Uani 1 1 d . . . . .
C43 C 0.6187(2) 1.07177(19) 0.6879(2) 0.0610(9) Uani 1 1 d . . . . .
H43 H 0.591700 1.110175 0.704950 0.073 Uiso 1 1 calc R . . . .
C44 C 0.6836(3) 1.0815(2) 0.6477(2) 0.0739(11) Uani 1 1 d . . . . .
H44 H 0.701658 1.126432 0.638841 0.089 Uiso 1 1 calc R . . . .
C45 C 0.7224(2) 1.0246(2) 0.6203(2) 0.0726(11) Uani 1 1 d . . . . .
H45 H 0.765595 1.031934 0.592305 0.087 Uiso 1 1 calc R . . . .
C46 C 0.6984(2) 0.9578(2) 0.63361(18) 0.0606(9) Uani 1 1 d . . . . .
C47 C 0.63215(18) 0.94491(17) 0.67701(17) 0.0495(7) Uani 1 1 d . . . . .
C48 C 0.8081(3) 0.9070(3) 0.5759(3) 0.1083(18) Uani 1 1 d . . . . .
H48A H 0.849856 0.935721 0.606176 0.162 Uiso 1 1 calc GR . . . .
H48B H 0.791464 0.928602 0.528550 0.162 Uiso 1 1 calc GR . . . .
H48C H 0.832908 0.862039 0.569656 0.162 Uiso 1 1 calc GR . . . .
C49 C 0.0888(4) 0.9248(4) 0.5606(3) 0.139(3) Uani 1 1 d . . . . .
H49A H 0.140618 0.897379 0.565833 0.209 Uiso 1 1 calc GR . . . .
H49B H 0.085462 0.954351 0.518084 0.209 Uiso 1 1 calc GR . . . .
H49C H 0.039432 0.894504 0.554699 0.209 Uiso 1 1 calc GR . . . .
C50 C 0.3146(4) 0.7812(3) 0.9107(3) 0.120(2) Uani 1 1 d . . . . .
H50A H 0.350581 0.753771 0.947407 0.180 Uiso 1 1 calc R . . . .
H50B H 0.289243 0.818722 0.934116 0.180 Uiso 1 1 calc R . . . .
H50C H 0.269740 0.752296 0.884420 0.180 Uiso 1 1 calc R . . . .


_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 O1 2.1535(19) . ?
Co1 O2 2.0377(17) . ?
Co1 O6 1.9399(19) . ?
Co1 O15 2.231(3) . ?
Co1 O16 2.285(4) . ?
Co1 N3 2.046(2) . ?
Co2 Co3 2.9957(5) . ?
Co2 O2 2.0252(16) . ?
Co2 O7 2.0401(17) . ?
Co2 O10 2.1438(19) . ?
Co2 O13 2.160(2) . ?
Co2 N1 2.067(2) . ?
Co2 N4 2.058(2) . ?
Co3 O3 2.0272(17) . ?
Co3 O7 2.1078(18) . ?
Co3 O10 2.0394(17) . ?
Co3 O14 2.166(3) . ?
Co3 N2 2.067(2) . ?
Co3 N5 2.070(2) . ?
Co4 O3 2.0164(17) . ?
Co4 O4 2.181(2) . ?
Co4 O11 1.913(2) . ?
Co4 O18A 2.138(8) . ?
Co4 O19B 2.114(12) . ?
Co4 N6 2.034(2) . ?
O1 C1 1.424(3) . ?
O1 C2 1.376(3) . ?
O2 C7 1.333(3) . ?
O3 C15 1.323(3) . ?
O4 C14 1.385(3) . ?
O4 C16 1.428(4) . ?
O5 C17 1.427(4) . ?
O5 C18 1.368(4) . ?
O6 C23 1.305(3) . ?
O7 C31 1.326(3) . ?
O8 C30 1.363(4) . ?
O8 C32 1.419(4) . ?
O9 C33 1.427(4) . ?
O9 C34 1.359(4) . ?
O10 C39 1.317(3) . ?
O11 C47 1.305(4) . ?
O12 C46 1.362(5) . ?
O12 C48 1.425(4) . ?
O13 C49 1.358(5) . ?
O14 C50 1.337(5) . ?
O15 N7 1.247(4) . ?
O16 N7 1.204(4) . ?
O17 N7 1.198(4) . ?
O18A N8 1.227(7) . ?
O18B N8 1.249(8) . ?
O19A N8 1.221(8) . ?
O19B N8 1.166(10) . ?
O20 N8 1.197(4) . ?
N1 N2 1.422(3) . ?
N1 C8 1.278(3) . ?
N2 C9 1.275(3) . ?
N3 N4 1.419(3) . ?
N3 C24 1.287(3) . ?
N4 C25 1.282(3) . ?
N5 N6 1.404(3) . ?
N5 C40 1.278(4) . ?
N6 C41 1.299(4) . ?
C2 C3 1.364(4) . ?
C2 C7 1.416(3) . ?
C3 C4 1.388(5) . ?
C4 C5 1.374(4) . ?
C5 C6 1.412(4) . ?
C6 C7 1.403(4) . ?
C6 C8 1.461(3) . ?
C9 C10 1.453(3) . ?
C10 C11 1.411(4) . ?
C10 C15 1.414(3) . ?
C11 C12 1.370(4) . ?
C12 C13 1.388(4) . ?
C13 C14 1.365(4) . ?
C14 C15 1.415(3) . ?
C18 C19 1.367(4) . ?
C18 C23 1.429(4) . ?
C19 C20 1.395(5) . ?
C20 C21 1.362(5) . ?
C21 C22 1.401(4) . ?
C22 C23 1.416(4) . ?
C22 C24 1.433(4) . ?
C25 C26 1.443(4) . ?
C26 C27 1.417(4) . ?
C26 C31 1.407(4) . ?
C27 C28 1.370(5) . ?
C28 C29 1.385(5) . ?
C29 C30 1.379(4) . ?
C30 C31 1.422(4) . ?
C34 C35 1.375(4) . ?
C34 C39 1.425(4) . ?
C35 C36 1.397(5) . ?
C36 C37 1.366(5) . ?
C37 C38 1.413(4) . ?
C38 C39 1.418(4) . ?
C38 C40 1.442(4) . ?
C41 C42 1.433(4) . ?
C42 C43 1.415(4) . ?
C42 C47 1.414(4) . ?
C43 C44 1.369(5) . ?
C44 C45 1.386(6) . ?
C45 C46 1.368(5) . ?
C46 C47 1.436(4) . ?

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 Co1 O15 88.13(10) . . ?
O1 Co1 O16 96.54(13) . . ?
O2 Co1 O1 75.39(7) . . ?
O2 Co1 O15 134.85(10) . . ?
O2 Co1 O16 86.57(10) . . ?
O2 Co1 N3 90.89(7) . . ?
O6 Co1 O1 90.78(8) . . ?
O6 Co1 O2 136.57(9) . . ?
O6 Co1 O15 84.16(10) . . ?
O6 Co1 O16 136.42(11) . . ?
O6 Co1 N3 90.13(8) . . ?
O15 Co1 O16 53.39(11) . . ?
N3 Co1 O1 160.77(9) . . ?
N3 Co1 O15 111.06(11) . . ?
N3 Co1 O16 96.01(13) . . ?
O2 Co2 Co3 142.13(5) . . ?
O2 Co2 O7 171.16(8) . . ?
O2 Co2 O10 108.28(7) . . ?
O2 Co2 O13 85.69(9) . . ?
O2 Co2 N1 89.04(7) . . ?
O2 Co2 N4 92.52(8) . . ?
O7 Co2 Co3 44.67(5) . . ?
O7 Co2 O10 80.44(7) . . ?
O7 Co2 O13 85.53(8) . . ?
O7 Co2 N1 90.79(7) . . ?
O7 Co2 N4 88.51(8) . . ?
O10 Co2 Co3 42.89(5) . . ?
O10 Co2 O13 165.73(8) . . ?
O13 Co2 Co3 123.40(6) . . ?
N1 Co2 Co3 66.54(5) . . ?
N1 Co2 O10 82.31(8) . . ?
N1 Co2 O13 95.38(9) . . ?
N4 Co2 Co3 109.31(6) . . ?
N4 Co2 O10 91.97(8) . . ?
N4 Co2 O13 90.24(10) . . ?
N4 Co2 N1 174.27(9) . . ?
O3 Co3 Co2 141.98(6) . . ?
O3 Co3 O7 108.17(8) . . ?
O3 Co3 O10 170.44(8) . . ?
O3 Co3 O14 84.39(10) . . ?
O3 Co3 N2 88.72(7) . . ?
O3 Co3 N5 92.84(8) . . ?
O7 Co3 Co2 42.87(5) . . ?
O7 Co3 O14 166.37(9) . . ?
O10 Co3 Co2 45.68(5) . . ?
O10 Co3 O7 81.33(7) . . ?
O10 Co3 O14 86.05(9) . . ?
O10 Co3 N2 91.56(8) . . ?
O10 Co3 N5 87.60(8) . . ?
O14 Co3 Co2 123.57(7) . . ?
N2 Co3 Co2 66.79(5) . . ?
N2 Co3 O7 82.52(8) . . ?
N2 Co3 O14 92.74(10) . . ?
N2 Co3 N5 175.53(9) . . ?
N5 Co3 Co2 109.73(6) . . ?
N5 Co3 O7 93.01(8) . . ?
N5 Co3 O14 91.59(11) . . ?
O3 Co4 O4 75.91(7) . . ?
O3 Co4 O18A 82.40(18) . . ?
O3 Co4 O19B 123.4(4) . . ?
O3 Co4 N6 92.03(8) . . ?
O11 Co4 O3 134.81(10) . . ?
O11 Co4 O4 86.19(9) . . ?
O11 Co4 O18A 140.9(2) . . ?
O11 Co4 O19B 96.1(4) . . ?
O11 Co4 N6 90.48(9) . . ?
O18A Co4 O4 94.2(3) . . ?
O19B Co4 O4 87.2(3) . . ?
N6 Co4 O4 158.88(10) . . ?
N6 Co4 O18A 101.5(3) . . ?
N6 Co4 O19B 113.9(3) . . ?
C1 O1 Co1 123.78(18) . . ?
C2 O1 Co1 115.64(14) . . ?
C2 O1 C1 119.9(2) . . ?
Co2 O2 Co1 113.50(8) . . ?
C7 O2 Co1 118.72(14) . . ?
C7 O2 Co2 127.53(15) . . ?
Co4 O3 Co3 112.69(8) . . ?
C15 O3 Co3 128.06(15) . . ?
C15 O3 Co4 119.17(15) . . ?
C14 O4 Co4 113.69(15) . . ?
C14 O4 C16 119.1(3) . . ?
C16 O4 Co4 125.8(2) . . ?
C18 O5 C17 116.8(3) . . ?
C23 O6 Co1 129.56(17) . . ?
Co2 O7 Co3 92.46(7) . . ?
C31 O7 Co2 126.56(16) . . ?
C31 O7 Co3 127.82(16) . . ?
C30 O8 C32 117.9(3) . . ?
C34 O9 C33 117.6(3) . . ?
Co3 O10 Co2 91.44(7) . . ?
C39 O10 Co2 128.62(16) . . ?
C39 O10 Co3 127.21(16) . . ?
C47 O11 Co4 130.0(2) . . ?
C46 O12 C48 117.3(3) . . ?
C49 O13 Co2 129.5(3) . . ?
C50 O14 Co3 130.6(3) . . ?
N7 O15 Co1 98.1(2) . . ?
N7 O16 Co1 96.7(3) . . ?
N8 O18A Co4 106.2(5) . . ?
N8 O19B Co4 110.4(9) . . ?
N2 N1 Co2 110.65(14) . . ?
C8 N1 Co2 128.54(17) . . ?
C8 N1 N2 119.1(2) . . ?
N1 N2 Co3 110.10(14) . . ?
C9 N2 Co3 128.41(17) . . ?
C9 N2 N1 119.4(2) . . ?
N4 N3 Co1 114.96(15) . . ?
C24 N3 Co1 125.32(18) . . ?
C24 N3 N4 117.5(2) . . ?
N3 N4 Co2 115.57(15) . . ?
C25 N4 Co2 126.02(18) . . ?
C25 N4 N3 118.3(2) . . ?
N6 N5 Co3 114.90(16) . . ?
C40 N5 Co3 126.51(19) . . ?
C40 N5 N6 118.1(2) . . ?
N5 N6 Co4 115.12(16) . . ?
C41 N6 Co4 125.8(2) . . ?
C41 N6 N5 117.6(2) . . ?
O16 N7 O15 111.7(3) . . ?
O17 N7 O15 121.0(4) . . ?
O17 N7 O16 127.0(4) . . ?
O19A N8 O18A 114.0(8) . . ?
O19B N8 O18B 115.5(10) . . ?
O19B N8 O20 136.0(8) . . ?
O20 N8 O18A 128.2(6) . . ?
O20 N8 O18B 108.3(8) . . ?
O20 N8 O19A 115.8(7) . . ?
O1 C2 C7 112.6(2) . . ?
C3 C2 O1 124.9(2) . . ?
C3 C2 C7 122.5(3) . . ?
C2 C3 C4 119.4(3) . . ?
C5 C4 C3 120.4(3) . . ?
C4 C5 C6 120.6(3) . . ?
C5 C6 C8 115.1(2) . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 C8 125.1(2) . . ?
O2 C7 C2 117.6(2) . . ?
O2 C7 C6 125.1(2) . . ?
C6 C7 C2 117.3(2) . . ?
N1 C8 C6 123.5(2) . . ?
N2 C9 C10 124.4(2) . . ?
C11 C10 C9 116.2(2) . . ?
C11 C10 C15 119.4(2) . . ?
C15 C10 C9 124.3(2) . . ?
C12 C11 C10 121.8(3) . . ?
C11 C12 C13 119.4(3) . . ?
C14 C13 C12 119.9(3) . . ?
O4 C14 C15 113.1(2) . . ?
C13 C14 O4 123.9(2) . . ?
C13 C14 C15 123.0(3) . . ?
O3 C15 C10 125.3(2) . . ?
O3 C15 C14 118.1(2) . . ?
C10 C15 C14 116.6(2) . . ?
O5 C18 C23 114.0(2) . . ?
C19 C18 O5 124.9(3) . . ?
C19 C18 C23 121.1(3) . . ?
C18 C19 C20 120.9(3) . . ?
C21 C20 C19 119.8(3) . . ?
C20 C21 C22 120.9(3) . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 C24 116.8(3) . . ?
C23 C22 C24 122.6(2) . . ?
O6 C23 C18 118.1(2) . . ?
O6 C23 C22 125.1(2) . . ?
C22 C23 C18 116.8(2) . . ?
N3 C24 C22 126.3(2) . . ?
N4 C25 C26 126.4(2) . . ?
C27 C26 C25 115.7(3) . . ?
C31 C26 C25 124.5(2) . . ?
C31 C26 C27 119.8(3) . . ?
C28 C27 C26 120.7(3) . . ?
C27 C28 C29 120.2(3) . . ?
C30 C29 C28 120.5(3) . . ?
O8 C30 C29 124.8(3) . . ?
O8 C30 C31 114.2(2) . . ?
C29 C30 C31 121.0(3) . . ?
O7 C31 C26 123.7(2) . . ?
O7 C31 C30 118.5(2) . . ?
C26 C31 C30 117.8(2) . . ?
O9 C34 C35 125.3(3) . . ?
O9 C34 C39 113.4(2) . . ?
C35 C34 C39 121.3(3) . . ?
C34 C35 C36 120.7(3) . . ?
C37 C36 C35 119.7(3) . . ?
C36 C37 C38 121.2(3) . . ?
C37 C38 C39 119.9(3) . . ?
C37 C38 C40 116.5(3) . . ?
C39 C38 C40 123.6(2) . . ?
O10 C39 C34 118.4(2) . . ?
O10 C39 C38 124.4(2) . . ?
C38 C39 C34 117.2(2) . . ?
N5 C40 C38 126.3(2) . . ?
N6 C41 C42 125.3(3) . . ?
C43 C42 C41 117.0(3) . . ?
C47 C42 C41 122.7(3) . . ?
C47 C42 C43 120.2(3) . . ?
C44 C43 C42 120.4(4) . . ?
C43 C44 C45 120.1(4) . . ?
C46 C45 C44 121.4(3) . . ?
O12 C46 C45 125.5(3) . . ?
O12 C46 C47 114.0(3) . . ?
C45 C46 C47 120.5(4) . . ?
O11 C47 C42 125.0(3) . . ?
O11 C47 C46 117.6(3) . . ?
C42 C47 C46 117.4(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Solvent diffusion'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1826190'
_audit_update_record             
;
2018-09-14 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H50 Br2 Co4 N6 O14'
_chemical_formula_sum            'C50 H50 Br2 Co4 N6 O14'
_chemical_formula_weight         1354.48

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

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

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

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

_cell_length_a                   15.667(3)
_cell_length_b                   18.919(4)
_cell_length_c                   17.862(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.176(4)
_cell_angle_gamma                90
_cell_volume                     5226.5(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9752
_cell_measurement_theta_min      1.3
_cell_measurement_theta_max      25.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             2728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    2.848
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_process_details   'SADABS(Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38277
_diffrn_reflns_av_unetI/netI     0.1669
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.317
_diffrn_reflns_theta_max         25.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9752
_reflns_number_gt                5109
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX-II'
_computing_cell_refinement       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0424P)²+1.6214P] 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         9580
_refine_ls_number_parameters     701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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
Co3 Co 0.15991(4) 0.04738(4) 0.23451(4) 0.0402(2) Uani 1 1 d . . . . .
Co4 Co 0.00789(4) -0.06178(4) 0.28034(4) 0.0421(2) Uani 1 1 d . . . . .
Co2 Co 0.32782(4) 0.12313(4) 0.26577(4) 0.0446(2) Uani 1 1 d . . . . .
Br2 Br -0.04374(4) -0.10634(3) 0.15350(3) 0.0653(2) Uani 1 1 d . . . . .
Co1 Co 0.53010(5) 0.15279(4) 0.24032(5) 0.0628(3) Uani 1 1 d . . . . .
O3 O 0.0435(2) 0.03965(17) 0.26713(19) 0.0409(9) Uani 1 1 d . . . . .
O2 O 0.4074(2) 0.18482(18) 0.2162(2) 0.0503(10) Uani 1 1 d . . . . .
Br1 Br 0.58068(5) 0.20255(4) 0.36478(5) 0.1011(3) Uani 1 1 d . . . . .
O11 O -0.0149(2) -0.12491(19) 0.3592(2) 0.0505(10) Uani 1 1 d . . . . .
O10 O 0.2659(2) 0.05456(17) 0.18335(18) 0.0418(9) Uani 1 1 d . . . . .
O4 O -0.1031(2) 0.00038(19) 0.2952(2) 0.0546(10) Uani 1 1 d . . . . .
N1 N 0.2254(2) 0.1881(2) 0.2231(2) 0.0420(11) Uani 1 1 d . . . . .
N2 N 0.1457(3) 0.1555(2) 0.2290(2) 0.0399(10) Uani 1 1 d . . . . .
O12 O -0.0795(2) -0.1964(2) 0.4625(2) 0.0594(11) Uani 1 1 d . . . . .
O9 O 0.3640(2) 0.0895(2) 0.0848(2) 0.0642(11) Uani 1 1 d . . . . .
N5 N 0.1848(2) -0.0581(2) 0.2504(2) 0.0403(11) Uani 1 1 d . . . . .
N3 N 0.4957(3) 0.0543(2) 0.2662(3) 0.0530(12) Uani 1 1 d . . . . .
N4 N 0.4235(3) 0.0510(2) 0.3028(3) 0.0466(11) Uani 1 1 d . . . . .
O7 O 0.2528(2) 0.07315(17) 0.3309(2) 0.0455(9) Uani 1 1 d . . . . .
N6 N 0.1331(3) -0.0934(2) 0.2963(2) 0.0387(10) Uani 1 1 d . . . . .
O14 O 0.0914(3) 0.0261(3) 0.1224(3) 0.0721(16) Uani 1 1 d . . . . .
O8 O 0.1410(3) 0.0515(2) 0.4190(2) 0.0657(12) Uani 1 1 d . . . . .
O6 O 0.6138(2) 0.1161(2) 0.1851(3) 0.0760(13) Uani 1 1 d . . . . .
O1 O 0.5351(2) 0.2480(2) 0.1715(2) 0.0744(13) Uani 1 1 d . . . . .
C26 C 0.3617(4) 0.0026(3) 0.4087(3) 0.0456(14) Uani 1 1 d . . . . .
C40 C 0.2352(3) -0.0953(3) 0.2167(3) 0.0465(14) Uani 1 1 d . . . . .
H40 H 0.235812 -0.143777 0.225609 0.056 Uiso 1 1 calc R U . . .
C42 C 0.1290(3) -0.1660(3) 0.4064(3) 0.0417(13) Uani 1 1 d . . . . .
C30 C 0.2176(4) 0.0192(3) 0.4393(3) 0.0522(15) Uani 1 1 d . . . . .
C31 C 0.2784(4) 0.0325(3) 0.3901(3) 0.0446(14) Uani 1 1 d . . . . .
C25 C 0.4281(4) 0.0133(3) 0.3626(3) 0.0520(15) Uani 1 1 d . . . . .
H25 H 0.480236 -0.009871 0.378111 0.062 Uiso 1 1 calc R U . . .
C47 C 0.0394(3) -0.1620(3) 0.4071(3) 0.0433(13) Uani 1 1 d . . . . .
C38 C 0.2911(3) -0.0694(3) 0.1662(3) 0.0442(14) Uani 1 1 d . . . . .
C14 C -0.0966(3) 0.0722(3) 0.2847(3) 0.0417(13) Uani 1 1 d . . . . .
C15 C -0.0145(3) 0.0909(3) 0.2695(3) 0.0376(12) Uani 1 1 d . . . . .
C9 C 0.0833(3) 0.1922(3) 0.2457(3) 0.0440(13) Uani 1 1 d . . . . .
H9 H 0.090628 0.240896 0.249714 0.053 Uiso 1 1 calc R U . . .
C10 C 0.0012(3) 0.1627(3) 0.2590(3) 0.0407(13) Uani 1 1 d . . . . .
C39 C 0.3026(3) 0.0024(3) 0.1511(3) 0.0425(13) Uani 1 1 d . . . . .
C41 C 0.1713(3) -0.1304(3) 0.3524(3) 0.0451(14) Uani 1 1 d . . . . .
H41 H 0.231173 -0.134097 0.357990 0.054 Uiso 1 1 calc R U . . .
C11 C -0.0657(4) 0.2114(3) 0.2635(3) 0.0529(15) Uani 1 1 d . . . . .
H11 H -0.054855 0.259341 0.258041 0.063 Uiso 1 1 calc R U . . .
O5 O 0.7384(3) 0.0991(3) 0.1077(3) 0.0890(15) Uani 1 1 d . . . . .
C8 C 0.2265(3) 0.2397(3) 0.1770(3) 0.0419(13) Uani 1 1 d . . . . .
H8 H 0.173647 0.257555 0.153442 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3578(3) 0.0192(3) 0.0978(3) 0.0522(15) Uani 1 1 d . . . . .
C46 C 0.0086(4) -0.2007(3) 0.4650(3) 0.0504(15) Uani 1 1 d . . . . .
C16 C -0.1818(3) -0.0291(3) 0.3092(3) 0.0590(16) Uani 1 1 d . . . . .
H16A H -0.196403 -0.009496 0.355143 0.089 Uiso 1 1 calc R U . . .
H16B H -0.175751 -0.079406 0.314441 0.089 Uiso 1 1 calc R U . . .
H16C H -0.226785 -0.018356 0.267692 0.089 Uiso 1 1 calc R U . . .
C13 C -0.1600(3) 0.1198(3) 0.2873(3) 0.0560(16) Uani 1 1 d . . . . .
H13 H -0.213843 0.105059 0.296967 0.067 Uiso 1 1 calc R U . . .
C5 C 0.2932(4) 0.3346(3) 0.1158(3) 0.0502(15) Uani 1 1 d . . . . .
H5 H 0.237784 0.352972 0.102451 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3602(4) 0.3685(3) 0.0933(4) 0.0654(18) Uani 1 1 d . . . . .
H4 H 0.351234 0.410550 0.066142 0.079 Uiso 1 1 calc R U . . .
C6 C 0.3046(3) 0.2724(3) 0.1590(3) 0.0416(13) Uani 1 1 d . . . . .
C32 C 0.0742(4) 0.0367(4) 0.4610(3) 0.075(2) Uani 1 1 d . . . . .
H32A H 0.063684 -0.013311 0.460506 0.112 Uiso 1 1 calc R U . . .
H32B H 0.022535 0.060884 0.438695 0.112 Uiso 1 1 calc R U . . .
H32C H 0.091037 0.052359 0.512331 0.112 Uiso 1 1 calc R U . . .
C3 C 0.4428(4) 0.3403(3) 0.1109(4) 0.0623(17) Uani 1 1 d . . . . .
H3 H 0.489059 0.362481 0.093900 0.075 Uiso 1 1 calc R U . . .
C27 C 0.3809(4) -0.0390(3) 0.4725(3) 0.0576(16) Uani 1 1 d . . . . .
H27 H 0.436175 -0.057758 0.485006 0.069 Uiso 1 1 calc R U . . .
C29 C 0.2393(4) -0.0243(3) 0.5012(3) 0.0613(17) Uani 1 1 d . . . . .
H29 H 0.198576 -0.034196 0.532322 0.074 Uiso 1 1 calc R U . . .
C23 C 0.6356(4) 0.0503(4) 0.1741(3) 0.0615(17) Uani 1 1 d . . . . .
C24 C 0.5251(3) -0.0036(3) 0.2423(3) 0.0569(16) Uani 1 1 d . . . . .
H24 H 0.498224 -0.045431 0.252943 0.068 Uiso 1 1 calc R U . . .
O13 O 0.3724(4) 0.1876(3) 0.3634(3) 0.1038(19) Uani 1 1 d . . . . .
C43 C 0.1825(4) -0.2033(3) 0.4619(3) 0.0618(17) Uani 1 1 d . . . . .
H43 H 0.241695 -0.204909 0.461057 0.074 Uiso 1 1 calc R U . . .
C28 C 0.3210(5) -0.0534(3) 0.5175(3) 0.0645(18) Uani 1 1 d . . . . .
H28 H 0.334968 -0.082772 0.559401 0.077 Uiso 1 1 calc R U . . .
C44 C 0.1494(4) -0.2375(4) 0.5173(4) 0.075(2) Uani 1 1 d . . . . .
H44 H 0.185981 -0.261584 0.554909 0.090 Uiso 1 1 calc R U . . .
C45 C 0.0615(4) -0.2368(3) 0.5182(3) 0.0637(17) Uani 1 1 d . . . . .
H45 H 0.038837 -0.261262 0.555730 0.076 Uiso 1 1 calc R U . . .
C7 C 0.3879(3) 0.2448(3) 0.1776(3) 0.0487(14) Uani 1 1 d . . . . .
C37 C 0.3342(4) -0.1208(3) 0.1309(3) 0.0614(17) Uani 1 1 d . . . . .
H37 H 0.326488 -0.168245 0.141471 0.074 Uiso 1 1 calc R U . . .
C2 C 0.4559(3) 0.2809(3) 0.1525(3) 0.0554(16) Uani 1 1 d . . . . .
C36 C 0.3879(4) -0.1021(4) 0.0804(4) 0.074(2) Uani 1 1 d . . . . .
H36 H 0.416966 -0.136722 0.057482 0.089 Uiso 1 1 calc R U . . .
C18 C 0.7032(4) 0.0388(5) 0.1304(4) 0.075(2) Uani 1 1 d . . . . .
C21 C 0.6223(4) -0.0764(4) 0.1851(4) 0.0724(19) Uani 1 1 d . . . . .
H21 H 0.594288 -0.115389 0.201620 0.087 Uiso 1 1 calc R U . . .
C19 C 0.7283(5) -0.0286(5) 0.1182(4) 0.088(2) Uani 1 1 d . . . . .
H19 H 0.773041 -0.035707 0.090462 0.105 Uiso 1 1 calc R U . . .
C22 C 0.5950(4) -0.0090(3) 0.2012(3) 0.0579(16) Uani 1 1 d . . . . .
C1 C 0.6059(4) 0.2712(4) 0.1376(5) 0.110(3) Uani 1 1 d . . . . .
H1A H 0.591040 0.268418 0.083463 0.165 Uiso 1 1 calc R U . . .
H1B H 0.655062 0.241615 0.154255 0.165 Uiso 1 1 calc R U . . .
H1C H 0.619592 0.319189 0.152262 0.165 Uiso 1 1 calc R U . . .
C20 C 0.6894(5) -0.0870(4) 0.1456(4) 0.088(2) Uani 1 1 d . . . . .
H20 H 0.708533 -0.132426 0.137380 0.106 Uiso 1 1 calc R U . . .
C17 C 0.8144(5) 0.0905(5) 0.0728(4) 0.121(3) Uani 1 1 d . . . . .
H17A H 0.854141 0.059236 0.103005 0.181 Uiso 1 1 calc R U . . .
H17B H 0.841351 0.135625 0.069060 0.181 Uiso 1 1 calc R U . . .
H17C H 0.798316 0.070833 0.022980 0.181 Uiso 1 1 calc R U . . .
C35 C 0.3985(4) -0.0319(3) 0.0640(3) 0.0617(17) Uani 1 1 d . . . . .
H35 H 0.434162 -0.019468 0.029178 0.074 Uiso 1 1 calc R U . . .
C48 C -0.1146(4) -0.2282(4) 0.5228(4) 0.086(2) Uani 1 1 d . . . . .
H48A H -0.096868 -0.276750 0.527841 0.129 Uiso 1 1 calc R U . . .
H48B H -0.176609 -0.225764 0.512283 0.129 Uiso 1 1 calc R U . . .
H48C H -0.094252 -0.203522 0.569218 0.129 Uiso 1 1 calc R U . . .
C50 C 0.0827(5) 0.0680(4) 0.0598(4) 0.119(3) Uani 1 1 d . . . . .
H50A H 0.133463 0.096709 0.061311 0.178 Uiso 1 1 calc R U . . .
H50B H 0.032982 0.097821 0.058750 0.178 Uiso 1 1 calc R U . . .
H50C H 0.075569 0.038973 0.015128 0.178 Uiso 1 1 calc R U . . .
C12 C -0.1447(3) 0.1913(3) 0.2754(3) 0.0579(16) Uani 1 1 d . . . . .
H12 H -0.188477 0.224503 0.275634 0.069 Uiso 1 1 calc R U . . .
C33 C 0.4291(4) 0.1127(3) 0.0433(3) 0.074(2) Uani 1 1 d . . . . .
H33A H 0.484393 0.095617 0.067447 0.110 Uiso 1 1 calc R U . . .
H33B H 0.429882 0.163444 0.042102 0.110 Uiso 1 1 calc R U . . .
H33C H 0.416981 0.094763 -0.007517 0.110 Uiso 1 1 calc R U . . .
C49 C 0.3345(7) 0.2211(6) 0.4090(6) 0.169(5) Uani 1 1 d . . . . .
H49A H 0.273159 0.218960 0.392379 0.254 Uiso 1 1 calc R U . . .
H49B H 0.353054 0.269483 0.410886 0.254 Uiso 1 1 calc R U . . .
H49C H 0.348205 0.200406 0.458501 0.254 Uiso 1 1 calc R U . . .
H14A H 0.064(4) 0.001(3) 0.126(4) 0.05(2) Uiso 1 1 d . . . . .
H13A H 0.428(6) 0.191(5) 0.386(5) 0.17(5) Uiso 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
Co3 O3 2.007(3) . ?
Co3 O10 2.023(3) . ?
Co3 N5 2.045(4) . ?
Co3 N2 2.058(4) . ?
Co3 O7 2.127(4) . ?
Co3 O14 2.154(5) . ?
Co3 Co2 2.9694(11) . ?
Co4 O11 1.923(3) . ?
Co4 O3 2.023(3) . ?
Co4 N6 2.027(4) . ?
Co4 O4 2.151(3) . ?
Co4 Br2 2.4318(10) . ?
Co2 O2 2.012(3) . ?
Co2 O7 2.017(3) . ?
Co2 N4 2.057(4) . ?
Co2 N1 2.069(4) . ?
Co2 O10 2.083(3) . ?
Co2 O13 2.151(5) . ?
Co1 O6 1.894(4) . ?
Co1 O2 1.997(3) . ?
Co1 N3 2.013(4) . ?
Co1 O1 2.190(4) . ?
Co1 Br1 2.4279(13) . ?
O3 C15 1.333(5) . ?
O2 C7 1.337(6) . ?
O11 C47 1.310(6) . ?
O10 C39 1.321(5) . ?
O4 C14 1.377(6) . ?
O4 C16 1.411(5) . ?
N1 C8 1.279(6) . ?
N1 N2 1.412(5) . ?
N2 C9 1.273(6) . ?
O12 C46 1.375(6) . ?
O12 C48 1.420(6) . ?
O9 C34 1.357(6) . ?
O9 C33 1.422(6) . ?
N5 C40 1.279(6) . ?
N5 N6 1.409(5) . ?
N3 C24 1.288(7) . ?
N3 N4 1.394(5) . ?
N4 C25 1.277(6) . ?
O7 C31 1.317(6) . ?
N6 C41 1.287(6) . ?
O14 C50 1.360(8) . ?
O8 C30 1.345(6) . ?
O8 C32 1.408(6) . ?
O6 C23 1.313(7) . ?
O1 C2 1.380(6) . ?
O1 C1 1.415(6) . ?
C26 C27 1.378(7) . ?
C26 C31 1.413(7) . ?
C26 C25 1.440(7) . ?
C40 C38 1.440(7) . ?
C42 C43 1.385(7) . ?
C42 C47 1.408(7) . ?
C42 C41 1.425(7) . ?
C30 C29 1.376(8) . ?
C30 C31 1.418(7) . ?
C47 C46 1.414(7) . ?
C38 C37 1.390(7) . ?
C38 C39 1.401(7) . ?
C14 C13 1.348(7) . ?
C14 C15 1.402(6) . ?
C15 C10 1.399(7) . ?
C9 C10 1.455(6) . ?
C10 C11 1.408(7) . ?
C39 C34 1.420(7) . ?
C11 C12 1.343(7) . ?
O5 C18 1.357(8) . ?
O5 C17 1.438(7) . ?
C8 C6 1.453(7) . ?
C34 C35 1.353(7) . ?
C46 C45 1.343(7) . ?
C13 C12 1.397(7) . ?
C5 C4 1.345(7) . ?
C5 C6 1.403(7) . ?
C4 C3 1.389(7) . ?
C6 C7 1.396(7) . ?
C3 C2 1.345(7) . ?
C27 C28 1.357(7) . ?
C29 C28 1.380(8) . ?
C23 C22 1.414(8) . ?
C23 C18 1.430(8) . ?
C24 C22 1.415(7) . ?
O13 C49 1.253(9) . ?
C43 C44 1.353(7) . ?
C44 C45 1.380(8) . ?
C7 C2 1.398(7) . ?
C37 C36 1.374(7) . ?
C36 C35 1.375(8) . ?
C18 C19 1.361(9) . ?
C21 C20 1.371(8) . ?
C21 C22 1.389(8) . ?
C19 C20 1.389(9) . ?

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
O3 Co3 O10 170.17(14) . . ?
O3 Co3 N5 92.88(14) . . ?
O10 Co3 N5 88.66(14) . . ?
O3 Co3 N2 89.41(14) . . ?
O10 Co3 N2 90.12(14) . . ?
N5 Co3 N2 173.47(17) . . ?
O3 Co3 O7 108.53(13) . . ?
O10 Co3 O7 81.13(13) . . ?
N5 Co3 O7 91.18(15) . . ?
N2 Co3 O7 82.29(15) . . ?
O3 Co3 O14 85.12(17) . . ?
O10 Co3 O14 85.17(17) . . ?
N5 Co3 O14 90.11(19) . . ?
N2 Co3 O14 96.18(19) . . ?
O7 Co3 O14 166.20(17) . . ?
O3 Co3 Co2 143.09(10) . . ?
O10 Co3 Co2 44.48(9) . . ?
N5 Co3 Co2 107.56(11) . . ?
N2 Co3 Co2 67.38(11) . . ?
O7 Co3 Co2 42.76(9) . . ?
O14 Co3 Co2 124.09(15) . . ?
O11 Co4 O3 139.61(15) . . ?
O11 Co4 N6 90.11(15) . . ?
O3 Co4 N6 91.03(14) . . ?
O11 Co4 O4 90.06(14) . . ?
O3 Co4 O4 74.88(13) . . ?
N6 Co4 O4 158.05(15) . . ?
O11 Co4 Br2 113.20(11) . . ?
O3 Co4 Br2 106.09(10) . . ?
N6 Co4 Br2 101.52(12) . . ?
O4 Co4 Br2 98.57(11) . . ?
O2 Co2 O7 169.90(15) . . ?
O2 Co2 N4 93.15(16) . . ?
O7 Co2 N4 88.04(16) . . ?
O2 Co2 N1 89.52(15) . . ?
O7 Co2 N1 90.12(15) . . ?
N4 Co2 N1 174.73(17) . . ?
O2 Co2 O10 107.57(14) . . ?
O7 Co2 O10 82.37(13) . . ?
N4 Co2 O10 92.73(15) . . ?
N1 Co2 O10 82.13(15) . . ?
O2 Co2 O13 83.33(19) . . ?
O7 Co2 O13 86.65(19) . . ?
N4 Co2 O13 89.4(2) . . ?
N1 Co2 O13 95.4(2) . . ?
O10 Co2 O13 168.73(18) . . ?
O2 Co2 Co3 142.13(11) . . ?
O7 Co2 Co3 45.72(10) . . ?
N4 Co2 Co3 108.60(12) . . ?
N1 Co2 Co3 66.77(11) . . ?
O10 Co2 Co3 42.89(8) . . ?
O13 Co2 Co3 126.11(16) . . ?
O6 Co1 O2 136.23(17) . . ?
O6 Co1 N3 90.78(19) . . ?
O2 Co1 N3 92.66(16) . . ?
O6 Co1 O1 85.38(17) . . ?
O2 Co1 O1 75.43(14) . . ?
N3 Co1 O1 157.67(18) . . ?
O6 Co1 Br1 117.84(14) . . ?
O2 Co1 Br1 104.01(11) . . ?
N3 Co1 Br1 102.05(14) . . ?
O1 Co1 Br1 99.18(13) . . ?
C15 O3 Co3 127.7(3) . . ?
C15 O3 Co4 119.0(3) . . ?
Co3 O3 Co4 112.54(15) . . ?
C7 O2 Co1 120.1(3) . . ?
C7 O2 Co2 127.8(3) . . ?
Co1 O2 Co2 111.83(17) . . ?
C47 O11 Co4 129.3(3) . . ?
C39 O10 Co3 126.4(3) . . ?
C39 O10 Co2 126.0(3) . . ?
Co3 O10 Co2 92.63(13) . . ?
C14 O4 C16 120.0(4) . . ?
C14 O4 Co4 116.3(3) . . ?
C16 O4 Co4 123.5(3) . . ?
C8 N1 N2 119.0(4) . . ?
C8 N1 Co2 127.0(3) . . ?
N2 N1 Co2 110.8(3) . . ?
C9 N2 N1 120.0(4) . . ?
C9 N2 Co3 127.8(3) . . ?
N1 N2 Co3 110.4(3) . . ?
C46 O12 C48 117.3(4) . . ?
C34 O9 C33 118.0(4) . . ?
C40 N5 N6 118.0(4) . . ?
C40 N5 Co3 126.2(4) . . ?
N6 N5 Co3 115.4(3) . . ?
C24 N3 N4 118.5(5) . . ?
C24 N3 Co1 126.0(4) . . ?
N4 N3 Co1 114.6(3) . . ?
C25 N4 N3 118.4(4) . . ?
C25 N4 Co2 125.4(4) . . ?
N3 N4 Co2 115.1(3) . . ?
C31 O7 Co2 127.3(3) . . ?
C31 O7 Co3 126.7(3) . . ?
Co2 O7 Co3 91.52(14) . . ?
C41 N6 N5 118.1(4) . . ?
C41 N6 Co4 126.1(4) . . ?
N5 N6 Co4 114.3(3) . . ?
C50 O14 Co3 128.7(5) . . ?
C30 O8 C32 118.2(5) . . ?
C23 O6 Co1 130.0(4) . . ?
C2 O1 C1 119.4(5) . . ?
C2 O1 Co1 113.4(3) . . ?
C1 O1 Co1 126.5(4) . . ?
C27 C26 C31 119.6(5) . . ?
C27 C26 C25 118.2(5) . . ?
C31 C26 C25 122.2(5) . . ?
N5 C40 C38 126.2(5) . . ?
C43 C42 C47 120.8(5) . . ?
C43 C42 C41 115.6(5) . . ?
C47 C42 C41 123.5(5) . . ?
O8 C30 C29 125.7(6) . . ?
O8 C30 C31 114.3(5) . . ?
C29 C30 C31 120.0(6) . . ?
O7 C31 C26 125.1(5) . . ?
O7 C31 C30 116.9(5) . . ?
C26 C31 C30 118.0(5) . . ?
N4 C25 C26 127.5(5) . . ?
O11 C47 C42 124.6(5) . . ?
O11 C47 C46 119.6(5) . . ?
C42 C47 C46 115.8(5) . . ?
C37 C38 C39 120.2(5) . . ?
C37 C38 C40 115.7(5) . . ?
C39 C38 C40 124.1(5) . . ?
C13 C14 O4 125.7(5) . . ?
C13 C14 C15 122.8(5) . . ?
O4 C14 C15 111.5(4) . . ?
O3 C15 C10 124.6(4) . . ?
O3 C15 C14 118.2(4) . . ?
C10 C15 C14 117.2(4) . . ?
N2 C9 C10 124.1(5) . . ?
C15 C10 C11 118.7(5) . . ?
C15 C10 C9 124.9(4) . . ?
C11 C10 C9 116.4(5) . . ?
O10 C39 C38 124.2(5) . . ?
O10 C39 C34 118.6(5) . . ?
C38 C39 C34 117.2(5) . . ?
N6 C41 C42 125.1(5) . . ?
C12 C11 C10 122.5(5) . . ?
C18 O5 C17 116.0(6) . . ?
N1 C8 C6 124.4(5) . . ?
C35 C34 O9 124.9(5) . . ?
C35 C34 C39 121.3(6) . . ?
O9 C34 C39 113.7(5) . . ?
C45 C46 O12 123.7(5) . . ?
C45 C46 C47 122.5(6) . . ?
O12 C46 C47 113.8(5) . . ?
C14 C13 C12 119.8(5) . . ?
C4 C5 C6 121.8(5) . . ?
C5 C4 C3 119.5(5) . . ?
C7 C6 C5 118.5(5) . . ?
C7 C6 C8 125.2(5) . . ?
C5 C6 C8 116.1(5) . . ?
C2 C3 C4 120.1(5) . . ?
C28 C27 C26 121.6(6) . . ?
C30 C29 C28 120.7(6) . . ?
O6 C23 C22 124.0(6) . . ?
O6 C23 C18 117.4(7) . . ?
C22 C23 C18 118.6(7) . . ?
N3 C24 C22 125.5(6) . . ?
C49 O13 Co2 133.4(6) . . ?
C44 C43 C42 120.5(6) . . ?
C27 C28 C29 120.0(6) . . ?
C43 C44 C45 120.3(6) . . ?
C46 C45 C44 120.1(6) . . ?
O2 C7 C6 124.6(5) . . ?
O2 C7 C2 117.2(5) . . ?
C6 C7 C2 118.2(5) . . ?
C36 C37 C38 120.7(5) . . ?
C3 C2 O1 124.4(5) . . ?
C3 C2 C7 121.9(5) . . ?
O1 C2 C7 113.7(5) . . ?
C37 C36 C35 119.7(6) . . ?
O5 C18 C19 126.7(7) . . ?
O5 C18 C23 114.0(7) . . ?
C19 C18 C23 119.3(7) . . ?
C20 C21 C22 121.8(7) . . ?
C18 C19 C20 122.3(7) . . ?
C21 C22 C23 119.2(6) . . ?
C21 C22 C24 117.5(6) . . ?
C23 C22 C24 123.3(6) . . ?
C21 C20 C19 118.8(7) . . ?
C34 C35 C36 120.9(5) . . ?
C11 C12 C13 118.9(5) . . ?

_refine_diff_density_max         0.726
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.080



_exptl_crystal_recrystallization_method 'Solvent diffusion'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1826192'
_audit_update_record             
;
2018-09-14 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;
_audit_creation_date             2018-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H42 Co3 N4 O14'
_chemical_formula_sum            'C38 H42 Co3 N4 O14'
_chemical_formula_weight         955.55
_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 0.0033 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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4995(6)
_cell_length_b                   10.7010(6)
_cell_length_c                   10.8086(6)
_cell_angle_alpha                63.723(2)
_cell_angle_beta                 84.122(2)
_cell_angle_gamma                73.876(2)
_cell_volume                     1045.78(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3694
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.4
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS. Ver. 2014/5. (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             491
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10216
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.383
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3023
_reflns_number_total             3694
_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       'Bruker APEX 3'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.212
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.3987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1153
_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
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C13(H13), C5(H5), C4(H4), C11(H11), C3(H3), C12(H12)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C1(H1A,H1B,H1C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Co2 Co 0.500000 0.500000 0.500000 0.02280(19) Uani 1 2 d S T P . .
Co1 Co 0.75389(5) 0.65061(5) 0.43415(5) 0.02589(16) Uani 1 1 d . . . . .
O3 O 0.4043(2) 0.3921(3) 0.4452(3) 0.0277(6) Uani 1 1 d . . . . .
O6 O 0.6770(3) 0.3317(3) 0.5425(3) 0.0321(6) Uani 1 1 d . . . . .
O2 O 0.8377(3) 0.7970(3) 0.2990(3) 0.0334(6) Uani 1 1 d . . . . .
O5 O 0.8386(3) 0.4428(3) 0.4535(3) 0.0333(6) Uani 1 1 d . . . . .
O4 O 0.3369(3) 0.1625(3) 0.4895(3) 0.0336(6) Uani 1 1 d . . . . .
O7 O 0.8948(3) 0.5953(3) 0.5934(3) 0.0372(7) Uani 1 1 d . . . . .
N2 N 0.5691(3) 0.5785(3) 0.2978(3) 0.0269(7) Uani 1 1 d . . . . .
O1 O 0.9384(3) 1.0200(3) 0.1997(3) 0.0446(8) Uani 1 1 d . . . . .
N1 N 0.6412(3) 0.6825(3) 0.2663(3) 0.0280(7) Uani 1 1 d . . . . .
C15 C 0.4494(4) 0.3359(4) 0.3572(4) 0.0249(8) Uani 1 1 d . . . . .
C18 C 0.7920(4) 0.3331(4) 0.5029(4) 0.0305(9) Uani 1 1 d . . . . .
C10 C 0.5325(4) 0.3917(4) 0.2467(4) 0.0285(8) Uani 1 1 d . . . . .
C14 C 0.4114(4) 0.2115(4) 0.3747(4) 0.0290(8) Uani 1 1 d . . . . .
C8 C 0.6371(4) 0.7781(4) 0.1409(4) 0.0286(8) Uani 1 1 d . . . . .
H8 H 0.585545 0.775493 0.077507 0.034 Uiso 1 1 calc R . . . .
C7 C 0.7994(4) 0.8945(4) 0.1734(4) 0.0276(8) Uani 1 1 d . . . . .
C9 C 0.5864(4) 0.5113(4) 0.2218(4) 0.0306(9) Uani 1 1 d . . . . .
H9 H 0.637907 0.541945 0.144226 0.037 Uiso 1 1 calc R . . . .
C6 C 0.7065(4) 0.8890(4) 0.0917(4) 0.0291(8) Uani 1 1 d . . . . .
C2 C 0.8545(4) 1.0164(4) 0.1127(4) 0.0326(9) Uani 1 1 d . . . . .
C13 C 0.4522(4) 0.1483(5) 0.2859(5) 0.0369(10) Uani 1 1 d . . . . .
H13 H 0.424932 0.067806 0.298825 0.044 Uiso 1 1 calc R . . . .
C5 C 0.6753(4) 0.9976(5) -0.0466(4) 0.0349(9) Uani 1 1 d . . . . .
H5 H 0.615136 0.991807 -0.100093 0.042 Uiso 1 1 calc R . . . .
C4 C 0.7333(4) 1.1101(5) -0.1009(4) 0.0409(10) Uani 1 1 d . . . . .
H4 H 0.713547 1.180017 -0.191242 0.049 Uiso 1 1 calc R . . . .
C11 C 0.5730(4) 0.3236(5) 0.1574(4) 0.0363(9) Uani 1 1 d . . . . .
H11 H 0.627259 0.360727 0.084095 0.044 Uiso 1 1 calc R . . . .
C3 C 0.8224(5) 1.1191(5) -0.0197(5) 0.0421(11) Uani 1 1 d . . . . .
H3 H 0.860550 1.196507 -0.056311 0.051 Uiso 1 1 calc R . . . .
C16 C 0.2676(4) 0.0596(5) 0.4996(5) 0.0406(10) Uani 1 1 d . . . . .
H16A H 0.214470 0.097731 0.417401 0.061 Uiso 1 1 calc GR . . . .
H16B H 0.211485 0.041487 0.578218 0.061 Uiso 1 1 calc GR . . . .
H16C H 0.330683 -0.028925 0.509963 0.061 Uiso 1 1 calc GR . . . .
C12 C 0.5341(4) 0.2042(5) 0.1768(5) 0.0398(10) Uani 1 1 d . . . . .
H12 H 0.562155 0.160718 0.117400 0.048 Uiso 1 1 calc R . . . .
C17 C 0.8865(5) 0.1946(5) 0.5132(7) 0.0565(14) Uani 1 1 d . . . . .
H17A H 0.857290 0.114392 0.582466 0.085 Uiso 1 1 calc GR . . . .
H17B H 0.973513 0.189947 0.537943 0.085 Uiso 1 1 calc GR . . . .
H17C H 0.889106 0.190948 0.425814 0.085 Uiso 1 1 calc GR . . . .
C1 C 0.9893(5) 1.1446(6) 0.1496(6) 0.0540(13) Uani 1 1 d . . . . .
H1A H 1.038152 1.153237 0.067330 0.081 Uiso 1 1 calc GR . . . .
H1B H 1.046889 1.134659 0.218707 0.081 Uiso 1 1 calc GR . . . .
H1C H 0.917056 1.229344 0.129078 0.081 Uiso 1 1 calc GR . . . .
C19 C 0.8929(6) 0.4758(7) 0.7259(6) 0.0705(18) Uani 1 1 d . . . . .
H19A H 0.803146 0.470201 0.747967 0.106 Uiso 1 1 calc GR . . . .
H19B H 0.929790 0.489668 0.795101 0.106 Uiso 1 1 calc GR . . . .
H19C H 0.944541 0.387799 0.722841 0.106 Uiso 1 1 calc GR . . . .
H7 H 0.970(6) 0.594(6) 0.563(6) 0.060(18) Uiso 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
Co2 O3 2.016(2) 2_666 ?
Co2 O3 2.016(2) . ?
Co2 O6 2.119(3) 2_666 ?
Co2 O6 2.119(3) . ?
Co2 N2 2.097(3) . ?
Co2 N2 2.097(3) 2_666 ?
Co1 O3 2.030(3) 2_666 ?
Co1 O2 1.960(3) . ?
Co1 O5 2.076(3) . ?
Co1 O7 2.153(3) . ?
Co1 N1 2.115(3) . ?
O3 C15 1.322(4) . ?
O6 C18 1.241(5) . ?
O2 C7 1.311(5) . ?
O5 C18 1.270(5) . ?
O4 C14 1.371(5) . ?
O4 C16 1.441(5) . ?
O7 C19 1.440(6) . ?
O7 H7 0.82(6) . ?
N2 N1 1.417(4) . ?
N2 C9 1.282(5) . ?
O1 C2 1.372(5) . ?
O1 C1 1.433(5) . ?
N1 C8 1.282(5) . ?
C15 C10 1.410(5) . ?
C15 C14 1.422(5) . ?
C18 C17 1.500(6) . ?
C10 C9 1.448(5) . ?
C10 C11 1.417(5) . ?
C14 C13 1.375(6) . ?
C8 H8 0.9300 . ?
C8 C6 1.437(5) . ?
C7 C6 1.410(5) . ?
C7 C2 1.432(5) . ?
C9 H9 0.9300 . ?
C6 C5 1.429(6) . ?
C2 C3 1.367(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.394(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.369(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.395(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(6) . ?
C3 H3 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C12 H12 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
O3 Co2 O3 180.0 2_666 . ?
O3 Co2 O6 91.03(11) 2_666 2_666 ?
O3 Co2 O6 88.97(11) . 2_666 ?
O3 Co2 O6 88.97(11) 2_666 . ?
O3 Co2 O6 91.03(11) . . ?
O3 Co2 N2 92.82(11) 2_666 . ?
O3 Co2 N2 87.18(11) 2_666 2_666 ?
O3 Co2 N2 87.18(11) . . ?
O3 Co2 N2 92.82(11) . 2_666 ?
O6 Co2 O6 180.0 . 2_666 ?
N2 Co2 O6 95.60(12) . 2_666 ?
N2 Co2 O6 84.40(12) . . ?
N2 Co2 O6 95.60(12) 2_666 . ?
N2 Co2 O6 84.40(12) 2_666 2_666 ?
N2 Co2 N2 180.0 . 2_666 ?
O3 Co1 O5 97.07(11) 2_666 . ?
O3 Co1 O7 98.45(12) 2_666 . ?
O3 Co1 N1 87.99(11) 2_666 . ?
O2 Co1 O3 147.44(12) . 2_666 ?
O2 Co1 O5 114.61(12) . . ?
O2 Co1 O7 91.75(12) . . ?
O2 Co1 N1 86.60(12) . . ?
O5 Co1 O7 85.25(12) . . ?
O5 Co1 N1 86.71(12) . . ?
N1 Co1 O7 170.26(13) . . ?
Co2 O3 Co1 111.56(12) . 2_666 ?
C15 O3 Co2 124.6(2) . . ?
C15 O3 Co1 123.1(2) . 2_666 ?
C18 O6 Co2 131.6(3) . . ?
C7 O2 Co1 130.4(2) . . ?
C18 O5 Co1 130.2(3) . . ?
C14 O4 C16 117.0(3) . . ?
Co1 O7 H7 111(4) . . ?
C19 O7 Co1 119.6(3) . . ?
C19 O7 H7 112(4) . . ?
N1 N2 Co2 114.5(2) . . ?
C9 N2 Co2 124.1(3) . . ?
C9 N2 N1 117.7(3) . . ?
C2 O1 C1 117.0(4) . . ?
N2 N1 Co1 114.4(2) . . ?
C8 N1 Co1 127.8(3) . . ?
C8 N1 N2 117.7(3) . . ?
O3 C15 C10 124.1(3) . . ?
O3 C15 C14 118.0(3) . . ?
C10 C15 C14 117.9(3) . . ?
O6 C18 O5 125.7(4) . . ?
O6 C18 C17 118.5(4) . . ?
O5 C18 C17 115.9(4) . . ?
C15 C10 C9 124.0(3) . . ?
C15 C10 C11 119.2(4) . . ?
C11 C10 C9 116.7(4) . . ?
O4 C14 C15 112.7(3) . . ?
O4 C14 C13 125.8(4) . . ?
C13 C14 C15 121.5(4) . . ?
N1 C8 H8 117.7 . . ?
N1 C8 C6 124.6(4) . . ?
C6 C8 H8 117.7 . . ?
O2 C7 C6 124.8(3) . . ?
O2 C7 C2 118.6(3) . . ?
C6 C7 C2 116.6(4) . . ?
N2 C9 C10 125.4(4) . . ?
N2 C9 H9 117.3 . . ?
C10 C9 H9 117.3 . . ?
C7 C6 C8 123.1(4) . . ?
C7 C6 C5 120.6(4) . . ?
C5 C6 C8 116.3(4) . . ?
O1 C2 C7 113.9(3) . . ?
C3 C2 O1 124.5(4) . . ?
C3 C2 C7 121.5(4) . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.3(4) . . ?
C12 C13 H13 119.8 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11 119.3 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.2 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O7 C19 H19A 109.5 . . ?
O7 C19 H19B 109.5 . . ?
O7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 0.000 0.500 0.000 100.4 4.6 ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Solvent diffusion'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1826193'
_audit_update_record             
;
2018-08-28 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H54 Co3 N4 O14, 2(H2 O)'
_chemical_formula_sum            ' C44 H58 Co3 N4 O16'
_chemical_formula_weight         1075.74

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   11.3899(5)
_cell_length_b                   17.0364(7)
_cell_length_c                   24.9905(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4849.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    10587
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.1

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             2236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.086
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   'SADABS. Ver. 2014/5. (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67756
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.300
_diffrn_reflns_theta_max         27.124
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10737
_reflns_number_gt                9173
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'BRUKER APEX III'
_computing_cell_refinement       'BRUKER APEX III'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0716P)²+7.9447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10587
_refine_ls_number_parameters     625
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1429
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.35901(8) 0.27135(5) 0.36263(3) 0.0256(2) Uani 1 1 d . . . . .
Co2 Co 0.21588(8) 0.24835(5) 0.24904(5) 0.02199(17) Uani 1 1 d . . . . .
Co3 Co 0.07252(8) 0.22481(5) 0.13503(3) 0.0250(2) Uani 1 1 d . . . . .
O1 O 0.6732(6) 0.3221(4) 0.4613(3) 0.0512(16) Uani 1 1 d . . . . .
O2 O 0.5083(5) 0.2635(3) 0.4024(2) 0.0357(12) Uani 1 1 d . . . . .
O3 O 0.1734(5) 0.1725(3) 0.1903(2) 0.0268(11) Uani 1 1 d . . . . .
O4 O 0.0189(5) 0.0843(3) 0.1437(2) 0.0337(11) Uani 1 1 d . . . . .
O5 O -0.2467(6) 0.1752(4) 0.0382(2) 0.0482(15) Uani 1 1 d . . . . .
O6 O -0.0768(4) 0.2302(3) 0.0965(2) 0.0283(11) Uani 1 1 d . . . . .
O7 O 0.2605(4) 0.3247(3) 0.3066(2) 0.0269(11) Uani 1 1 d . . . . .
O8 O 0.4145(5) 0.4122(3) 0.3549(2) 0.0352(12) Uani 1 1 d . . . . .
O9 O 0.2614(5) 0.1752(3) 0.3754(2) 0.0404(14) Uani 1 1 d . . . . .
O10 O 0.1360(5) 0.1732(3) 0.3067(2) 0.0306(11) Uani 1 1 d . . . . .
O11 O 0.1687(5) 0.3230(3) 0.1207(2) 0.0345(12) Uani 1 1 d . . . . .
O12 O 0.2944(5) 0.3228(3) 0.1895(2) 0.0328(12) Uani 1 1 d . . . . .
O13 O 0.2724(6) 0.3246(5) 0.4291(3) 0.059(2) Uani 1 1 d D . . . .
O14 O 0.1532(6) 0.1721(4) 0.0677(3) 0.0483(16) Uani 1 1 d . . . . .
N1 N 0.4466(5) 0.2103(3) 0.2999(2) 0.0238(12) Uani 1 1 d . . . . .
N2 N 0.3673(5) 0.1800(3) 0.2619(2) 0.0237(12) Uani 1 1 d . . . . .
N3 N -0.0125(5) 0.2883(3) 0.1972(2) 0.0239(12) Uani 1 1 d . . . . .
N4 N 0.0661(5) 0.3182(3) 0.2362(2) 0.0233(12) Uani 1 1 d . . . . .
C1 C 0.7570(12) 0.3659(7) 0.4907(5) 0.071(3) Uani 1 1 d . . . . .
H1A H 0.788987 0.406410 0.468329 0.106 Uiso 1 1 calc R U . . .
H1B H 0.818980 0.331709 0.502313 0.106 Uiso 1 1 calc R U . . .
H1C H 0.719825 0.389150 0.521273 0.106 Uiso 1 1 calc R U . . .
C2 C 0.7090(7) 0.2872(5) 0.4141(3) 0.038(2) Uani 1 1 d . . . . .
C3 C 0.8239(7) 0.2796(5) 0.3976(4) 0.045(2) Uani 1 1 d . . . . .
H3 H 0.883831 0.299625 0.418883 0.054 Uiso 1 1 calc R U . . .
C4 C 0.8519(7) 0.2427(5) 0.3498(4) 0.045(2) Uani 1 1 d . . . . .
H4 H 0.929677 0.236492 0.339270 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7612(7) 0.2153(5) 0.3185(4) 0.0352(18) Uani 1 1 d . . . . .
H5 H 0.779129 0.190901 0.286249 0.042 Uiso 1 1 calc R U . . .
C6 C 0.6427(6) 0.2229(4) 0.3333(3) 0.0280(15) Uani 1 1 d . . . . .
C7 C 0.6122(7) 0.2571(4) 0.3835(3) 0.0299(17) Uani 1 1 d . . . . .
C8 C 0.5569(7) 0.1959(4) 0.2956(3) 0.0277(15) Uani 1 1 d . . . . .
H8 H 0.582406 0.166500 0.266436 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3726(6) 0.1061(4) 0.2515(3) 0.0263(13) Uani 1 1 d . . . . .
H9 H 0.435823 0.078494 0.265630 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2891(6) 0.0617(4) 0.2197(3) 0.0266(14) Uani 1 1 d . . . . .
C11 C 0.3025(7) -0.0205(4) 0.2193(3) 0.0315(15) Uani 1 1 d . . . . .
H11 H 0.365402 -0.043130 0.237280 0.038 Uiso 1 1 calc R U . . .
C12 C 0.2244(7) -0.0674(5) 0.1928(3) 0.0370(18) Uani 1 1 d . . . . .
H12 H 0.235688 -0.121413 0.192164 0.044 Uiso 1 1 calc R U . . .
C13 C 0.1280(7) -0.0347(4) 0.1668(3) 0.0353(17) Uani 1 1 d . . . . .
H13A H 0.074440 -0.066949 0.149253 0.042 Uiso 1 1 calc R U . . .
C14 C 0.1123(7) 0.0458(4) 0.1670(3) 0.0286(14) Uani 1 1 d . . . . .
C15 C 0.1937(6) 0.0959(4) 0.1928(3) 0.0226(13) Uani 1 1 d . . . . .
C16 C -0.0450(7) 0.0424(5) 0.1035(3) 0.0414(19) Uani 1 1 d . . . . .
H16A H -0.079493 -0.003693 0.118993 0.062 Uiso 1 1 calc R U . . .
H16B H 0.007494 0.027419 0.075250 0.062 Uiso 1 1 calc R U . . .
H16C H -0.105735 0.075477 0.089342 0.062 Uiso 1 1 calc R U . . .
C17 C -0.3335(10) 0.1356(7) 0.0085(5) 0.068(3) Uani 1 1 d . . . . .
H17A H -0.388388 0.172980 -0.005630 0.102 Uiso 1 1 calc R U . . .
H17B H -0.373982 0.099256 0.031330 0.102 Uiso 1 1 calc R U . . .
H17C H -0.297180 0.107568 -0.020417 0.102 Uiso 1 1 calc R U . . .
C18 C -0.2791(7) 0.2125(5) 0.0840(4) 0.0335(18) Uani 1 1 d . . . . .
C19 C -0.3963(7) 0.2227(5) 0.1004(4) 0.041(2) Uani 1 1 d . . . . .
H19 H -0.457525 0.204101 0.079306 0.049 Uiso 1 1 calc R U . . .
C20 C -0.4196(7) 0.2609(5) 0.1483(4) 0.044(2) Uani 1 1 d . . . . .
H20 H -0.496929 0.267808 0.159259 0.052 Uiso 1 1 calc R U . . .
C21 C -0.3305(7) 0.2883(5) 0.1795(4) 0.0388(19) Uani 1 1 d . . . . .
H21 H -0.347772 0.313869 0.211367 0.047 Uiso 1 1 calc R U . . .
C22 C -0.2118(6) 0.2784(4) 0.1640(3) 0.0270(15) Uani 1 1 d . . . . .
C23 C -0.1854(6) 0.2413(4) 0.1155(3) 0.0276(15) Uani 1 1 d . . . . .
C24 C -0.1221(6) 0.3042(4) 0.2017(3) 0.0276(15) Uani 1 1 d . . . . .
H24 H -0.145949 0.334066 0.230846 0.033 Uiso 1 1 calc R U . . .
C25 C 0.0621(6) 0.3921(4) 0.2454(3) 0.0250(13) Uani 1 1 d . . . . .
H25 H 0.000396 0.420064 0.230271 0.030 Uiso 1 1 calc R U . . .
C26 C 0.1464(6) 0.4361(4) 0.2776(3) 0.0256(13) Uani 1 1 d . . . . .
C27 C 0.1338(7) 0.5176(4) 0.2789(3) 0.0331(16) Uani 1 1 d . . . . .
H27 H 0.070528 0.540494 0.261286 0.040 Uiso 1 1 calc R U . . .
C28 C 0.2122(7) 0.5650(4) 0.3053(3) 0.0361(18) Uani 1 1 d . . . . .
H28 H 0.201329 0.619111 0.305876 0.043 Uiso 1 1 calc R U . . .
C29 C 0.3076(7) 0.5318(4) 0.3312(3) 0.0360(17) Uani 1 1 d . . . . .
H29 H 0.361560 0.563700 0.348731 0.043 Uiso 1 1 calc R U . . .
C30 C 0.3226(7) 0.4515(4) 0.3311(3) 0.0281(15) Uani 1 1 d . . . . .
C31 C 0.2424(6) 0.4010(4) 0.3048(3) 0.0226(13) Uani 1 1 d . . . . .
C32 C 0.4795(8) 0.4537(5) 0.3947(3) 0.0408(18) Uani 1 1 d . . . . .
H32A H 0.427106 0.471707 0.422120 0.061 Uiso 1 1 calc R U . . .
H32B H 0.518004 0.497912 0.378535 0.061 Uiso 1 1 calc R U . . .
H32C H 0.537227 0.419412 0.410071 0.061 Uiso 1 1 calc R U . . .
C33 C 0.1789(6) 0.1444(4) 0.3487(3) 0.0278(15) Uani 1 1 d . . . . .
C34 C 0.1284(7) 0.0673(4) 0.3711(3) 0.0320(15) Uani 1 1 d . . . . .
C35 C 0.2282(10) 0.0115(6) 0.3826(6) 0.078(4) Uani 1 1 d . . . . .
H35A H 0.267240 -0.001703 0.349760 0.117 Uiso 1 1 calc R U . . .
H35B H 0.197775 -0.035419 0.398796 0.117 Uiso 1 1 calc R U . . .
H35C H 0.282938 0.035971 0.406543 0.117 Uiso 1 1 calc R U . . .
C36 C 0.0607(11) 0.0877(7) 0.4218(4) 0.066(3) Uani 1 1 d . . . . .
H36A H 0.113517 0.109472 0.447807 0.099 Uiso 1 1 calc R U . . .
H36B H 0.025101 0.041093 0.436045 0.099 Uiso 1 1 calc R U . . .
H36C H 0.000742 0.125422 0.413528 0.099 Uiso 1 1 calc R U . . .
C37 C 0.0466(10) 0.0289(6) 0.3309(4) 0.059(3) Uani 1 1 d . . . . .
H37A H 0.012764 -0.017431 0.346433 0.089 Uiso 1 1 calc R U . . .
H37B H 0.090101 0.014783 0.299418 0.089 Uiso 1 1 calc R U . . .
H37C H -0.014706 0.064937 0.321426 0.089 Uiso 1 1 calc R U . . .
C38 C 0.2520(6) 0.3524(4) 0.1482(3) 0.0262(14) Uani 1 1 d . . . . .
C39 C 0.3036(7) 0.4303(4) 0.1269(3) 0.0332(16) Uani 1 1 d . . . . .
C40 C 0.2042(9) 0.4881(5) 0.1188(5) 0.054(2) Uani 1 1 d . . . . .
H40A H 0.234329 0.535544 0.103346 0.081 Uiso 1 1 calc R U . . .
H40B H 0.168510 0.499745 0.152739 0.081 Uiso 1 1 calc R U . . .
H40C H 0.146592 0.465623 0.095343 0.081 Uiso 1 1 calc R U . . .
C41 C 0.3664(9) 0.4140(7) 0.0737(4) 0.057(3) Uani 1 1 d . . . . .
H41A H 0.399023 0.461951 0.060055 0.086 Uiso 1 1 calc R U . . .
H41B H 0.311183 0.393224 0.048340 0.086 Uiso 1 1 calc R U . . .
H41C H 0.428201 0.376599 0.079361 0.086 Uiso 1 1 calc R U . . .
C42 C 0.3915(9) 0.4637(6) 0.1671(4) 0.052(2) Uani 1 1 d . . . . .
H42A H 0.355276 0.467039 0.201737 0.078 Uiso 1 1 calc R U . . .
H42B H 0.415523 0.515113 0.155834 0.078 Uiso 1 1 calc R U . . .
H42C H 0.458828 0.429947 0.169053 0.078 Uiso 1 1 calc R U . . .
C43 C 0.1506(10) 0.3292(8) 0.4350(5) 0.072(3) Uani 1 1 d . . . . .
H43A H 0.126446 0.297017 0.464549 0.108 Uiso 1 1 calc R U . . .
H43B H 0.113169 0.311177 0.402861 0.108 Uiso 1 1 calc R U . . .
H43C H 0.128395 0.382709 0.441707 0.108 Uiso 1 1 calc R U . . .
C44 C 0.2719(13) 0.1693(11) 0.0570(7) 0.099(6) Uani 1 1 d . . . . .
H44A H 0.315107 0.177571 0.089474 0.148 Uiso 1 1 calc R U . . .
H44B H 0.291672 0.209557 0.031633 0.148 Uiso 1 1 calc R U . . .
H44C H 0.291611 0.118892 0.042355 0.148 Uiso 1 1 calc R U . . .
O29 O 0.0829(7) 0.3551(5) 0.0119(3) 0.069(2) Uani 1 1 d G . . . .
H29A H 0.021884 0.330281 0.002028 0.103 Uiso 1 1 d G U . . .
H29B H 0.100973 0.341615 0.043572 0.103 Uiso 1 1 d G U . . .
O30 O 0.5049(7) 0.1583(5) 0.4903(2) 0.068(2) Uani 1 1 d G . . . .
H30A H 0.571521 0.173688 0.501503 0.103 Uiso 1 1 d G U . . .
H30B H 0.503436 0.160456 0.456334 0.103 Uiso 1 1 d G U . . .
H13 H 0.312(8) 0.338(6) 0.457(3) 0.06(3) Uiso 1 1 d D . . . .
H14A H 0.134(17) 0.169(11) 0.030(8) 0.15(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.973(6) . ?
Co1 O9 2.005(5) . ?
Co1 O7 2.011(5) . ?
Co1 N1 2.129(6) . ?
Co1 O13 2.134(7) . ?
Co2 O7 2.005(5) . ?
Co2 O3 2.014(5) . ?
Co2 N4 2.105(6) . ?
Co2 N2 2.106(6) . ?
Co2 O10 2.131(5) . ?
Co2 O12 2.151(5) . ?
Co3 O6 1.957(5) . ?
Co3 O3 2.007(5) . ?
Co3 O11 2.032(5) . ?
Co3 O14 2.118(6) . ?
Co3 N3 2.126(6) . ?
O1 C2 1.382(11) . ?
O1 C1 1.417(11) . ?
O2 C7 1.279(10) . ?
O3 C15 1.325(8) . ?
O4 C14 1.379(9) . ?
O4 C16 1.430(9) . ?
O5 C18 1.359(11) . ?
O5 C17 1.408(11) . ?
O6 C23 1.339(8) . ?
O7 C31 1.316(8) . ?
O8 C30 1.377(9) . ?
O8 C32 1.428(9) . ?
O9 C33 1.266(9) . ?
O10 C33 1.258(9) . ?
O11 C38 1.273(9) . ?
O12 C38 1.246(9) . ?
O13 C43 1.398(13) . ?
O13 H13 0.86(3) . ?
O14 C44 1.380(14) . ?
O14 H14A 0.96(19) . ?
N1 C8 1.285(9) . ?
N1 N2 1.410(8) . ?
N2 C9 1.288(9) . ?
N3 C24 1.283(9) . ?
N3 N4 1.418(8) . ?
N4 C25 1.281(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.379(12) . ?
C2 C7 1.436(11) . ?
C3 C4 1.386(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.405(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.427(11) . ?
C6 C8 1.433(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.451(10) . ?
C9 H9 0.9300 . ?
C10 C15 1.404(9) . ?
C10 C11 1.408(9) . ?
C11 C12 1.367(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.417(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.407(11) . ?
C18 C23 1.415(11) . ?
C19 C20 1.389(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.362(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.416(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.397(11) . ?
C22 C24 1.457(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.461(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.396(9) . ?
C26 C31 1.419(10) . ?
C27 C28 1.373(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.417(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.539(9) . ?
C34 C35 1.510(12) . ?
C34 C37 1.519(12) . ?
C34 C36 1.524(12) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.547(9) . ?
C39 C40 1.514(12) . ?
C39 C42 1.528(11) . ?
C39 C41 1.536(12) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O29 H29A 0.8500 . ?
O29 H29B 0.8501 . ?
O30 H30A 0.8500 . ?
O30 H30B 0.8498 . ?

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 O9 110.0(2) . . ?
O2 Co1 O7 149.5(2) . . ?
O9 Co1 O7 99.8(2) . . ?
O2 Co1 N1 86.2(2) . . ?
O9 Co1 N1 88.7(2) . . ?
O7 Co1 N1 88.3(2) . . ?
O2 Co1 O13 92.0(3) . . ?
O9 Co1 O13 88.1(3) . . ?
O7 Co1 O13 95.3(3) . . ?
N1 Co1 O13 175.6(3) . . ?
O7 Co2 O3 178.9(3) . . ?
O7 Co2 N4 87.0(2) . . ?
O3 Co2 N4 93.3(2) . . ?
O7 Co2 N2 92.4(2) . . ?
O3 Co2 N2 87.3(2) . . ?
N4 Co2 N2 179.1(3) . . ?
O7 Co2 O10 90.8(2) . . ?
O3 Co2 O10 90.22(19) . . ?
N4 Co2 O10 95.5(2) . . ?
N2 Co2 O10 85.1(2) . . ?
O7 Co2 O12 90.5(2) . . ?
O3 Co2 O12 88.6(2) . . ?
N4 Co2 O12 84.2(2) . . ?
N2 Co2 O12 95.2(2) . . ?
O10 Co2 O12 178.7(2) . . ?
O6 Co3 O3 149.1(2) . . ?
O6 Co3 O11 110.1(2) . . ?
O3 Co3 O11 100.3(2) . . ?
O6 Co3 O14 90.3(2) . . ?
O3 Co3 O14 96.4(2) . . ?
O11 Co3 O14 88.6(3) . . ?
O6 Co3 N3 86.6(2) . . ?
O3 Co3 N3 89.1(2) . . ?
O11 Co3 N3 87.4(2) . . ?
O14 Co3 N3 173.8(3) . . ?
C2 O1 C1 118.0(8) . . ?
C7 O2 Co1 128.1(5) . . ?
C15 O3 Co3 124.7(4) . . ?
C15 O3 Co2 123.7(4) . . ?
Co3 O3 Co2 110.7(2) . . ?
C14 O4 C16 116.8(6) . . ?
C18 O5 C17 118.5(8) . . ?
C23 O6 Co3 129.3(5) . . ?
C31 O7 Co2 125.1(4) . . ?
C31 O7 Co1 123.9(4) . . ?
Co2 O7 Co1 110.3(2) . . ?
C30 O8 C32 117.0(6) . . ?
C33 O9 Co1 131.8(5) . . ?
C33 O10 Co2 129.2(5) . . ?
C38 O11 Co3 129.0(5) . . ?
C38 O12 Co2 130.5(5) . . ?
C43 O13 Co1 124.5(6) . . ?
C43 O13 H13 115(8) . . ?
Co1 O13 H13 120(8) . . ?
C44 O14 Co3 126.4(8) . . ?
C44 O14 H14A 92(10) . . ?
Co3 O14 H14A 134(10) . . ?
C8 N1 N2 119.9(6) . . ?
C8 N1 Co1 127.9(5) . . ?
N2 N1 Co1 112.1(4) . . ?
C9 N2 N1 117.7(6) . . ?
C9 N2 Co2 123.2(5) . . ?
N1 N2 Co2 115.2(4) . . ?
C24 N3 N4 118.6(6) . . ?
C24 N3 Co3 127.9(5) . . ?
N4 N3 Co3 113.4(4) . . ?
C25 N4 N3 117.0(6) . . ?
C25 N4 Co2 123.8(5) . . ?
N3 N4 Co2 114.4(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 125.2(8) . . ?
C3 C2 C7 122.4(9) . . ?
O1 C2 C7 112.4(7) . . ?
C2 C3 C4 121.3(8) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.0(8) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 122.7(9) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C7 120.1(7) . . ?
C5 C6 C8 116.9(7) . . ?
C7 C6 C8 123.0(7) . . ?
O2 C7 C6 125.7(7) . . ?
O2 C7 C2 118.9(8) . . ?
C6 C7 C2 115.3(7) . . ?
N1 C8 C6 123.3(7) . . ?
N1 C8 H8 118.3 . . ?
C6 C8 H8 118.3 . . ?
N2 C9 C10 126.1(6) . . ?
N2 C9 H9 116.9 . . ?
C10 C9 H9 116.9 . . ?
C15 C10 C11 119.6(6) . . ?
C15 C10 C9 123.6(6) . . ?
C11 C10 C9 116.8(6) . . ?
C12 C11 C10 120.9(7) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 120.4(7) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.8(7) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
O4 C14 C13 124.8(7) . . ?
O4 C14 C15 114.2(6) . . ?
C13 C14 C15 121.0(7) . . ?
O3 C15 C10 124.5(6) . . ?
O3 C15 C14 117.3(6) . . ?
C10 C15 C14 118.3(6) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 C19 124.1(8) . . ?
O5 C18 C23 115.3(7) . . ?
C19 C18 C23 120.7(8) . . ?
C20 C19 C18 119.4(8) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 120.7(8) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 120.9(9) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 119.8(7) . . ?
C23 C22 C24 123.0(7) . . ?
C21 C22 C24 117.1(7) . . ?
O6 C23 C22 124.8(7) . . ?
O6 C23 C18 116.7(7) . . ?
C22 C23 C18 118.5(7) . . ?
N3 C24 C22 124.2(7) . . ?
N3 C24 H24 117.9 . . ?
C22 C24 H24 117.9 . . ?
N4 C25 C26 125.5(6) . . ?
N4 C25 H25 117.2 . . ?
C26 C25 H25 117.2 . . ?
C27 C26 C31 119.2(6) . . ?
C27 C26 C25 117.1(6) . . ?
C31 C26 C25 123.6(6) . . ?
C28 C27 C26 121.9(7) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 119.6(6) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.1(7) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
O8 C30 C29 125.2(7) . . ?
O8 C30 C31 113.2(6) . . ?
C29 C30 C31 121.6(7) . . ?
O7 C31 C30 118.8(6) . . ?
O7 C31 C26 123.6(6) . . ?
C30 C31 C26 117.5(6) . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O10 C33 O9 124.5(6) . . ?
O10 C33 C34 119.4(6) . . ?
O9 C33 C34 116.1(6) . . ?
C35 C34 C37 108.4(9) . . ?
C35 C34 C36 111.5(9) . . ?
C37 C34 C36 109.7(8) . . ?
C35 C34 C33 109.1(7) . . ?
C37 C34 C33 110.9(7) . . ?
C36 C34 C33 107.3(7) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O12 C38 O11 125.3(6) . . ?
O12 C38 C39 118.9(6) . . ?
O11 C38 C39 115.8(6) . . ?
C40 C39 C42 109.6(7) . . ?
C40 C39 C41 110.5(8) . . ?
C42 C39 C41 109.4(7) . . ?
C40 C39 C38 108.6(6) . . ?
C42 C39 C38 110.1(6) . . ?
C41 C39 C38 108.6(7) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O13 C43 H43A 109.5 . . ?
O13 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O13 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O14 C44 H44A 109.5 . . ?
O14 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O14 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H29A O29 H29B 109.5 . . ?
H30A O30 H30B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 N2 C9 51.2(9) . . . . ?
Co1 N1 N2 C9 -125.3(6) . . . . ?
C8 N1 N2 Co2 -150.3(5) . . . . ?
Co1 N1 N2 Co2 33.2(5) . . . . ?
C24 N3 N4 C25 -52.7(9) . . . . ?
Co3 N3 N4 C25 124.8(6) . . . . ?
C24 N3 N4 Co2 150.7(5) . . . . ?
Co3 N3 N4 Co2 -31.8(5) . . . . ?
C1 O1 C2 C3 12.0(13) . . . . ?
C1 O1 C2 C7 -169.3(8) . . . . ?
O1 C2 C3 C4 179.1(8) . . . . ?
C7 C2 C3 C4 0.5(13) . . . . ?
C2 C3 C4 C5 1.6(13) . . . . ?
C3 C4 C5 C6 -0.6(12) . . . . ?
C4 C5 C6 C7 -2.6(11) . . . . ?
C4 C5 C6 C8 176.5(8) . . . . ?
Co1 O2 C7 C6 -27.5(10) . . . . ?
Co1 O2 C7 C2 151.8(6) . . . . ?
C5 C6 C7 O2 -176.3(7) . . . . ?
C8 C6 C7 O2 4.7(11) . . . . ?
C5 C6 C7 C2 4.4(10) . . . . ?
C8 C6 C7 C2 -174.6(7) . . . . ?
C3 C2 C7 O2 177.2(7) . . . . ?
O1 C2 C7 O2 -1.6(10) . . . . ?
C3 C2 C7 C6 -3.5(11) . . . . ?
O1 C2 C7 C6 177.8(6) . . . . ?
N2 N1 C8 C6 -178.4(6) . . . . ?
Co1 N1 C8 C6 -2.6(10) . . . . ?
C5 C6 C8 N1 -168.6(7) . . . . ?
C7 C6 C8 N1 10.4(11) . . . . ?
N1 N2 C9 C10 170.7(7) . . . . ?
Co2 N2 C9 C10 14.0(10) . . . . ?
N2 C9 C10 C15 4.4(12) . . . . ?
N2 C9 C10 C11 -171.6(7) . . . . ?
C15 C10 C11 C12 0.4(12) . . . . ?
C9 C10 C11 C12 176.6(7) . . . . ?
C10 C11 C12 C13 -1.6(13) . . . . ?
C11 C12 C13 C14 1.0(13) . . . . ?
C16 O4 C14 C13 -20.0(11) . . . . ?
C16 O4 C14 C15 160.7(7) . . . . ?
C12 C13 C14 O4 -178.3(7) . . . . ?
C12 C13 C14 C15 0.8(12) . . . . ?
Co3 O3 C15 C10 159.5(5) . . . . ?
Co2 O3 C15 C10 -31.9(9) . . . . ?
Co3 O3 C15 C14 -21.3(9) . . . . ?
Co2 O3 C15 C14 147.3(5) . . . . ?
C11 C10 C15 O3 -179.4(7) . . . . ?
C9 C10 C15 O3 4.7(11) . . . . ?
C11 C10 C15 C14 1.4(10) . . . . ?
C9 C10 C15 C14 -174.5(7) . . . . ?
O4 C14 C15 O3 -2.0(9) . . . . ?
C13 C14 C15 O3 178.8(7) . . . . ?
O4 C14 C15 C10 177.3(6) . . . . ?
C13 C14 C15 C10 -2.0(11) . . . . ?
C17 O5 C18 C19 -8.3(13) . . . . ?
C17 O5 C18 C23 171.3(8) . . . . ?
O5 C18 C19 C20 179.1(8) . . . . ?
C23 C18 C19 C20 -0.5(12) . . . . ?
C18 C19 C20 C21 -0.1(13) . . . . ?
C19 C20 C21 C22 -0.3(13) . . . . ?
C20 C21 C22 C23 1.2(12) . . . . ?
C20 C21 C22 C24 -175.4(8) . . . . ?
Co3 O6 C23 C22 24.0(10) . . . . ?
Co3 O6 C23 C18 -155.6(5) . . . . ?
C21 C22 C23 O6 178.6(7) . . . . ?
C24 C22 C23 O6 -4.9(11) . . . . ?
C21 C22 C23 C18 -1.8(11) . . . . ?
C24 C22 C23 C18 174.6(7) . . . . ?
O5 C18 C23 O6 1.4(10) . . . . ?
C19 C18 C23 O6 -178.9(7) . . . . ?
O5 C18 C23 C22 -178.2(7) . . . . ?
C19 C18 C23 C22 1.5(11) . . . . ?
N4 N3 C24 C22 179.0(6) . . . . ?
Co3 N3 C24 C22 1.8(10) . . . . ?
C23 C22 C24 N3 -7.8(11) . . . . ?
C21 C22 C24 N3 168.8(7) . . . . ?
N3 N4 C25 C26 -170.2(6) . . . . ?
Co2 N4 C25 C26 -16.0(10) . . . . ?
N4 C25 C26 C27 174.0(7) . . . . ?
N4 C25 C26 C31 -2.4(12) . . . . ?
C31 C26 C27 C28 0.4(12) . . . . ?
C25 C26 C27 C28 -176.1(7) . . . . ?
C26 C27 C28 C29 0.7(13) . . . . ?
C27 C28 C29 C30 -1.0(13) . . . . ?
C32 O8 C30 C29 18.7(11) . . . . ?
C32 O8 C30 C31 -162.3(7) . . . . ?
C28 C29 C30 O8 179.2(7) . . . . ?
C28 C29 C30 C31 0.2(13) . . . . ?
Co2 O7 C31 C30 -148.9(5) . . . . ?
Co1 O7 C31 C30 21.3(9) . . . . ?
Co2 O7 C31 C26 31.0(9) . . . . ?
Co1 O7 C31 C26 -158.7(5) . . . . ?
O8 C30 C31 O7 1.8(9) . . . . ?
C29 C30 C31 O7 -179.1(7) . . . . ?
O8 C30 C31 C26 -178.2(6) . . . . ?
C29 C30 C31 C26 0.9(11) . . . . ?
C27 C26 C31 O7 178.8(7) . . . . ?
C25 C26 C31 O7 -4.8(11) . . . . ?
C27 C26 C31 C30 -1.2(10) . . . . ?
C25 C26 C31 C30 175.1(7) . . . . ?
Co2 O10 C33 O9 27.0(10) . . . . ?
Co2 O10 C33 C34 -154.1(5) . . . . ?
Co1 O9 C33 O10 -3.5(12) . . . . ?
Co1 O9 C33 C34 177.6(5) . . . . ?
O10 C33 C34 C35 130.7(9) . . . . ?
O9 C33 C34 C35 -50.4(11) . . . . ?
O10 C33 C34 C37 11.4(10) . . . . ?
O9 C33 C34 C37 -169.7(8) . . . . ?
O10 C33 C34 C36 -108.5(9) . . . . ?
O9 C33 C34 C36 70.5(9) . . . . ?
Co2 O12 C38 O11 -28.8(11) . . . . ?
Co2 O12 C38 C39 152.2(5) . . . . ?
Co3 O11 C38 O12 3.3(11) . . . . ?
Co3 O11 C38 C39 -177.6(5) . . . . ?
O12 C38 C39 C40 -127.8(8) . . . . ?
O11 C38 C39 C40 53.0(9) . . . . ?
O12 C38 C39 C42 -7.8(10) . . . . ?
O11 C38 C39 C42 173.0(7) . . . . ?
O12 C38 C39 C41 111.9(8) . . . . ?
O11 C38 C39 C41 -67.2(9) . . . . ?

_refine_diff_density_max         0.767
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.199



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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1826189'
_audit_update_record             
;
2018-09-14 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H50 Cl2 Co4 N6 O14'
_chemical_formula_sum            'C50 H50 Cl2 Co4 N6 O14'
_chemical_formula_weight         1265.58

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'
Cl Cl 0.1484 0.1585 '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'

_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                   15.7486(6)
_cell_length_b                   18.8273(7)
_cell_length_c                   17.8550(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.5610(10)
_cell_angle_gamma                90
_cell_volume                     5220.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    13055
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      28.4

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             2584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    1.423
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'SADABS. Ver. 2014/5. (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81441
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.463
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13055
_reflns_number_gt                10006
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX-III'
_computing_cell_refinement       'Bruker APEX-III'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0239P)²+10.9780P] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13017
_refine_ls_number_parameters     701
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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
Co3 Co 0.16091(2) 0.54270(2) 0.23352(2) 0.03216(10) Uani 1 1 d D . . A 2
Co4 Co 0.00836(2) 0.43323(2) 0.27782(2) 0.03489(11) Uani 1 1 d . . . B 2
Co2 Co 0.32931(2) 0.61876(2) 0.26481(3) 0.03540(11) Uani 1 1 d . . . A 2
Co1 Co 0.53140(3) 0.64875(3) 0.23949(3) 0.05396(15) Uani 1 1 d . . . C 2
O7 O 0.25507(12) 0.56937(11) 0.33059(12) 0.0360(4) Uani 1 1 d . . . . .
O11 O -0.01509(13) 0.37021(12) 0.35799(13) 0.0438(5) Uani 1 1 d . . . . .
O3 O 0.04480(12) 0.53559(10) 0.26659(12) 0.0353(4) Uani 1 1 d . . . . .
O10 O 0.26611(12) 0.54922(10) 0.18223(12) 0.0343(4) Uani 1 1 d . . . . .
O2 O 0.40797(12) 0.68023(11) 0.21368(14) 0.0434(5) Uani 1 1 d . . . . .
O12 O -0.08047(16) 0.30107(15) 0.46357(14) 0.0554(6) Uani 1 1 d . . . . .
O4 O -0.10291(13) 0.49653(12) 0.29304(16) 0.0504(6) Uani 1 1 d . . . . .
N6 N 0.13333(15) 0.40123(12) 0.29595(15) 0.0342(5) Uani 1 1 d . . . . .
N1 N 0.22708(14) 0.68471(12) 0.22169(15) 0.0333(5) Uani 1 1 d . . . . .
O8 O 0.14381(16) 0.54760(16) 0.41913(15) 0.0578(7) Uani 1 1 d . . . . .
N2 N 0.14707(14) 0.65193(12) 0.22829(15) 0.0337(5) Uani 1 1 d . . . . .
N5 N 0.18539(15) 0.43592(13) 0.25012(15) 0.0365(5) Uani 1 1 d . . . . .
O9 O 0.36207(17) 0.58407(14) 0.08233(16) 0.0593(7) Uani 1 1 d . . . . .
O1 O 0.53490(15) 0.74377(15) 0.16838(19) 0.0691(9) Uani 1 1 d . . . . .
N4 N 0.42563(15) 0.54586(13) 0.30299(16) 0.0395(6) Uani 1 1 d . . . . .
N3 N 0.49754(15) 0.54908(14) 0.26610(17) 0.0429(6) Uani 1 1 d . . . . .
C47 C 0.03889(19) 0.33344(16) 0.40692(17) 0.0366(6) Uani 1 1 d . . . . .
O6 O 0.61545(16) 0.61112(16) 0.1849(2) 0.0724(9) Uani 1 1 d . . . . .
C8 C 0.22741(18) 0.73681(15) 0.17561(17) 0.0339(6) Uani 1 1 d . . . . .
H8 H 0.174599 0.754902 0.152411 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3843(3) 0.45649(18) 0.47462(19) 0.0498(8) Uani 1 1 d . . . . .
H27 H 0.439551 0.438046 0.487395 0.060 Uiso 1 1 calc R U . . .
C26 C 0.3639(2) 0.49920(16) 0.40894(18) 0.0397(7) Uani 1 1 d . . . . .
C41 C 0.17123(19) 0.36415(16) 0.35273(19) 0.0388(7) Uani 1 1 d . . . . .
H41 H 0.230826 0.360136 0.358615 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4308(2) 0.50823(16) 0.36325(19) 0.0412(7) Uani 1 1 d . . . . .
H25 H 0.482435 0.484462 0.379140 0.049 Uiso 1 1 calc R U . . .
O5 O 0.73984(19) 0.5938(2) 0.1088(2) 0.0847(10) Uani 1 1 d . . . . .
C31 C 0.2807(2) 0.52901(15) 0.39045(17) 0.0369(6) Uani 1 1 d . . . . .
C42 C 0.1290(2) 0.32867(16) 0.40741(18) 0.0396(7) Uani 1 1 d . . . . .
C46 C 0.0067(2) 0.29566(18) 0.46611(18) 0.0438(7) Uani 1 1 d . . . . .
C39 C 0.30330(17) 0.49642(16) 0.15086(17) 0.0352(6) Uani 1 1 d . . . . .
C6 C 0.30478(18) 0.76937(15) 0.15728(18) 0.0359(6) Uani 1 1 d . . . . .
C40 C 0.23669(19) 0.39832(16) 0.21735(19) 0.0397(7) Uani 1 1 d . . . . .
H40 H 0.237701 0.349718 0.226759 0.048 Uiso 1 1 calc R U . . .
C5 C 0.2935(2) 0.83229(16) 0.1146(2) 0.0446(7) Uani 1 1 d . . . . .
H5 H 0.238276 0.850880 0.101663 0.053 Uiso 1 1 calc R U . . .
C30 C 0.2212(2) 0.51513(17) 0.44035(18) 0.0423(7) Uani 1 1 d . . . . .
C29 C 0.2423(3) 0.47098(19) 0.50208(19) 0.0521(9) Uani 1 1 d . . . . .
H29 H 0.201226 0.460541 0.532374 0.063 Uiso 1 1 calc R U . . .
C15 C -0.01208(17) 0.58768(15) 0.26865(17) 0.0320(6) Uani 1 1 d . . . . .
C7 C 0.38819(19) 0.74008(15) 0.17582(19) 0.0395(7) Uani 1 1 d . . . . .
C14 C -0.09475(18) 0.56859(16) 0.28354(18) 0.0366(6) Uani 1 1 d . . . . .
C10 C 0.00429(17) 0.66055(15) 0.25923(18) 0.0336(6) Uani 1 1 d . . . . .
O13 O 0.3773(3) 0.6839(2) 0.3632(2) 0.1034(15) Uani 1 1 d . . . . .
C9 C 0.08599(17) 0.68968(15) 0.24569(17) 0.0340(6) Uani 1 1 d . . . . .
H9 H 0.094108 0.738537 0.249969 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3605(2) 0.86716(18) 0.0915(2) 0.0556(9) Uani 1 1 d . . . . .
H4 H 0.351326 0.909378 0.064311 0.067 Uiso 1 1 calc R U . . .
C38 C 0.2926(2) 0.42434(16) 0.1675(2) 0.0402(7) Uani 1 1 d . . . . .
C28 C 0.3245(3) 0.4418(2) 0.5196(2) 0.0577(10) Uani 1 1 d . . . . .
H28 H 0.338517 0.412424 0.561750 0.069 Uiso 1 1 calc R U . . .
C34 C 0.3572(2) 0.51323(19) 0.0968(2) 0.0445(7) Uani 1 1 d . . . . .
C13 C -0.1582(2) 0.61720(18) 0.2869(2) 0.0476(8) Uani 1 1 d . . . . .
H13A H -0.211999 0.602742 0.295968 0.057 Uiso 1 1 calc R U . . .
C43 C 0.1822(2) 0.2903(2) 0.4651(2) 0.0567(9) Uani 1 1 d . . . . .
H43 H 0.241244 0.288333 0.465098 0.068 Uiso 1 1 calc R U . . .
C44 C 0.1486(3) 0.2563(3) 0.5203(2) 0.0699(12) Uani 1 1 d . . . . .
H44 H 0.184460 0.231592 0.558114 0.084 Uiso 1 1 calc R U . . .
C45 C 0.0600(3) 0.2585(2) 0.5206(2) 0.0624(10) Uani 1 1 d . . . . .
H45 H 0.037053 0.234455 0.558088 0.075 Uiso 1 1 calc R U . . .
C37 C 0.3372(2) 0.37200(19) 0.1330(2) 0.0557(9) Uani 1 1 d . . . . .
H37 H 0.330824 0.324404 0.144836 0.067 Uiso 1 1 calc R U . . .
C22 C 0.5975(2) 0.4853(2) 0.2019(2) 0.0515(9) Uani 1 1 d . . . . .
C24 C 0.5269(2) 0.49052(19) 0.2431(2) 0.0461(8) Uani 1 1 d . . . . .
H24 H 0.500419 0.448523 0.254110 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4432(2) 0.83845(19) 0.1092(3) 0.0589(10) Uani 1 1 d . . . . .
H3 H 0.489429 0.861424 0.093533 0.071 Uiso 1 1 calc R U . . .
C2 C 0.4561(2) 0.77676(18) 0.1496(2) 0.0499(9) Uani 1 1 d . . . . .
C16 C -0.1800(2) 0.46788(19) 0.3111(2) 0.0502(8) Uani 1 1 d . . . . .
H16A H -0.190294 0.487265 0.358524 0.075 Uiso 1 1 calc R U . . .
H16B H -0.174903 0.417170 0.315318 0.075 Uiso 1 1 calc R U . . .
H16C H -0.227159 0.479754 0.271771 0.075 Uiso 1 1 calc R U . . .
C35 C 0.3994(2) 0.4611(2) 0.0641(2) 0.0561(9) Uani 1 1 d . . . . .
H35 H 0.434736 0.473283 0.029270 0.067 Uiso 1 1 calc R U . . .
C11 C -0.0617(2) 0.71032(17) 0.2640(2) 0.0479(8) Uani 1 1 d . . . . .
H11 H -0.050669 0.758401 0.258536 0.057 Uiso 1 1 calc R U . . .
C23 C 0.6367(2) 0.5452(2) 0.1746(2) 0.0583(10) Uani 1 1 d . . . . .
C21 C 0.6255(3) 0.4158(2) 0.1870(2) 0.0632(10) Uani 1 1 d . . . . .
H21 H 0.598475 0.376341 0.203765 0.076 Uiso 1 1 calc R U . . .
C12 C -0.1410(2) 0.68965(19) 0.2764(2) 0.0561(10) Uani 1 1 d . . . . .
H12 H -0.183905 0.723338 0.277937 0.067 Uiso 1 1 calc R U . . .
C36 C 0.3899(3) 0.3904(2) 0.0822(3) 0.0644(11) Uani 1 1 d . . . . .
H36 H 0.419209 0.355424 0.060023 0.077 Uiso 1 1 calc R U . . .
C48 C -0.1150(3) 0.2710(3) 0.5252(3) 0.0809(15) Uani 1 1 d . . . . .
H48A H -0.101255 0.221358 0.529134 0.121 Uiso 1 1 calc R U . . .
H48B H -0.176369 0.276966 0.516568 0.121 Uiso 1 1 calc R U . . .
H48C H -0.090571 0.294550 0.571520 0.121 Uiso 1 1 calc R U . . .
C32 C 0.0771(3) 0.5327(2) 0.4610(2) 0.0631(11) Uani 1 1 d . . . . .
H32A H 0.067151 0.482432 0.461237 0.095 Uiso 1 1 calc R U . . .
H32B H 0.025307 0.556422 0.437862 0.095 Uiso 1 1 calc R U . . .
H32C H 0.093430 0.549271 0.512195 0.095 Uiso 1 1 calc R U . . .
C33 C 0.4274(3) 0.6069(2) 0.0414(2) 0.0639(11) Uani 1 1 d . . . . .
H33A H 0.482804 0.593073 0.068477 0.096 Uiso 1 1 calc R U . . .
H33B H 0.425290 0.657659 0.036209 0.096 Uiso 1 1 calc R U . . .
H33C H 0.418291 0.585400 -0.008018 0.096 Uiso 1 1 calc R U . . .
C20 C 0.6926(3) 0.4071(3) 0.1477(3) 0.0824(15) Uani 1 1 d . . . . .
H20 H 0.711960 0.361677 0.139035 0.099 Uiso 1 1 calc R U . . .
C18 C 0.7056(3) 0.5331(3) 0.1329(3) 0.0699(12) Uani 1 1 d . . . . .
C19 C 0.7322(3) 0.4659(3) 0.1206(3) 0.0807(15) Uani 1 1 d . . . . .
H19 H 0.777389 0.459122 0.093783 0.097 Uiso 1 1 calc R U . . .
C50 C 0.0795(4) 0.5672(3) 0.0603(3) 0.106(2) Uani 1 1 d D . . . .
H50A H 0.029099 0.595288 0.062390 0.160 Uiso 1 1 calc R U . . .
H50B H 0.072349 0.541526 0.013227 0.160 Uiso 1 1 calc R U . . .
H50C H 0.128843 0.597718 0.063737 0.160 Uiso 1 1 calc R U . . .
C1 C 0.6048(3) 0.7674(3) 0.1341(4) 0.110(2) Uani 1 1 d . . . . .
H1A H 0.589150 0.764961 0.079885 0.165 Uiso 1 1 calc R U . . .
H1B H 0.653952 0.737736 0.150271 0.165 Uiso 1 1 calc R U . . .
H1C H 0.618517 0.815613 0.149025 0.165 Uiso 1 1 calc R U . . .
C17 C 0.8150(3) 0.5855(4) 0.0731(4) 0.112(2) Uani 1 1 d . . . . .
H17A H 0.857427 0.557899 0.105375 0.168 Uiso 1 1 calc R U . . .
H17B H 0.838345 0.631459 0.064937 0.168 Uiso 1 1 calc R U . . .
H17C H 0.799240 0.561789 0.025222 0.168 Uiso 1 1 calc R U . . .
C49 C 0.3448(6) 0.7168(5) 0.4101(5) 0.176(4) Uani 1 1 d . . . . .
H49A H 0.370155 0.701808 0.460214 0.263 Uiso 1 1 calc R U . . .
H49B H 0.283995 0.707835 0.402287 0.263 Uiso 1 1 calc R U . . .
H49C H 0.354774 0.766713 0.404613 0.263 Uiso 1 1 calc R U . . .
O14 O 0.09152(18) 0.51944(16) 0.12058(15) 0.0614(7) Uani 1 1 d D . . . .
H14 H 0.051(2) 0.4885(16) 0.1130(13) 0.092 Uiso 1 1 d D U . . .
H13 H 0.430(5) 0.690(4) 0.367(4) 0.14(3) Uiso 1 1 d . . . . .
Cl1 Cl 0.57485(8) 0.69898(6) 0.35713(9) 0.0893(4) Uani 1 1 d . . . C 2
Cl2 Cl -0.03883(6) 0.39494(5) 0.15572(6) 0.0596(2) Uani 1 1 d . . . D 3


_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
Co3 O3 2.0171(19) . ?
Co3 O10 2.0256(19) . ?
Co3 N5 2.059(2) . ?
Co3 N2 2.069(2) . ?
Co3 O7 2.145(2) . ?
Co3 O14 2.173(3) . ?
Co3 Co2 2.9840(5) . ?
Co4 O11 1.941(2) . ?
Co4 O3 2.0302(19) . ?
Co4 N6 2.032(2) . ?
Co4 O4 2.173(2) . ?
Co2 O7 2.017(2) . ?
Co2 O2 2.021(2) . ?
Co2 N4 2.075(2) . ?
Co2 N1 2.077(2) . ?
Co2 O10 2.096(2) . ?
Co2 O13 2.173(3) . ?
Co1 O6 1.906(3) . ?
Co1 O2 2.011(2) . ?
Co1 N3 2.029(3) . ?
Co1 O1 2.200(3) . ?
Co1 Cl1 2.3014(15) . ?
O7 C31 1.319(4) . ?
O11 C47 1.311(4) . ?
O3 C15 1.333(3) . ?
O10 C39 1.324(3) . ?
O2 C7 1.324(4) . ?
O12 C46 1.370(4) . ?
O12 C48 1.423(4) . ?
O4 C14 1.376(4) . ?
O4 C16 1.414(4) . ?
N6 C41 1.293(4) . ?
N6 N5 1.411(3) . ?
N1 C8 1.281(4) . ?
N1 N2 1.426(3) . ?
O8 C30 1.360(4) . ?
O8 C32 1.415(4) . ?
N2 C9 1.275(4) . ?
N5 C40 1.286(4) . ?
O9 C34 1.363(4) . ?
O9 C33 1.424(4) . ?
O1 C2 1.378(4) . ?
O1 C1 1.416(5) . ?
N4 C25 1.280(4) . ?
N4 N3 1.403(3) . ?
N3 C24 1.289(4) . ?
C47 C42 1.421(4) . ?
C47 C46 1.434(4) . ?
O6 C23 1.306(5) . ?
C8 C6 1.449(4) . ?
C8 H8 0.9300 . ?
C27 C28 1.364(5) . ?
C27 C26 1.414(4) . ?
C27 H27 0.9300 . ?
C26 C31 1.414(4) . ?
C26 C25 1.445(5) . ?
C41 C42 1.434(4) . ?
C41 H41 0.9300 . ?
C25 H25 0.9300 . ?
O5 C18 1.364(6) . ?
O5 C17 1.443(5) . ?
C31 C30 1.420(4) . ?
C42 C43 1.413(5) . ?
C46 C45 1.367(5) . ?
C39 C38 1.405(4) . ?
C39 C34 1.424(4) . ?
C6 C5 1.403(4) . ?
C6 C7 1.412(4) . ?
C40 C38 1.438(4) . ?
C40 H40 0.9300 . ?
C5 C4 1.364(5) . ?
C5 H5 0.9300 . ?
C30 C29 1.376(5) . ?
C29 C28 1.394(6) . ?
C29 H29 0.9300 . ?
C15 C10 1.411(4) . ?
C15 C14 1.418(4) . ?
C7 C2 1.417(4) . ?
C14 C13 1.363(4) . ?
C10 C11 1.412(4) . ?
C10 C9 1.455(4) . ?
O13 C49 1.220(8) . ?
O13 H13 0.83(7) . ?
C9 H9 0.9300 . ?
C4 C3 1.396(5) . ?
C4 H4 0.9300 . ?
C38 C37 1.410(4) . ?
C28 H28 0.9300 . ?
C34 C35 1.369(5) . ?
C13 C12 1.409(5) . ?
C13 H13A 0.9300 . ?
C43 C44 1.356(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.396(6) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C37 C36 1.371(5) . ?
C37 H37 0.9300 . ?
C22 C23 1.412(5) . ?
C22 C21 1.420(5) . ?
C22 C24 1.435(5) . ?
C24 H24 0.9300 . ?
C3 C2 1.364(5) . ?
C3 H3 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C35 C36 1.383(6) . ?
C35 H35 0.9300 . ?
C11 C12 1.361(5) . ?
C11 H11 0.9300 . ?
C23 C18 1.432(5) . ?
C21 C20 1.372(6) . ?
C21 H21 0.9300 . ?
C12 H12 0.9300 . ?
C36 H36 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C20 C19 1.395(8) . ?
C20 H20 0.9300 . ?
C18 C19 1.361(7) . ?
C19 H19 0.9300 . ?
C50 O14 1.391(6) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
O14 H14 0.854(9) . ?

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
O3 Co3 O10 170.30(9) . . ?
O3 Co3 N5 92.88(9) . . ?
O10 Co3 N5 88.66(9) . . ?
O3 Co3 N2 89.16(8) . . ?
O10 Co3 N2 90.42(9) . . ?
N5 Co3 N2 173.20(10) . . ?
O3 Co3 O7 108.52(8) . . ?
O10 Co3 O7 81.00(8) . . ?
N5 Co3 O7 91.40(9) . . ?
N2 Co3 O7 81.80(9) . . ?
O3 Co3 O14 85.28(10) . . ?
O10 Co3 O14 85.16(10) . . ?
N5 Co3 O14 89.43(11) . . ?
N2 Co3 O14 97.21(11) . . ?
O7 Co3 O14 166.11(9) . . ?
O3 Co3 Co2 142.92(6) . . ?
O10 Co3 Co2 44.55(6) . . ?
N5 Co3 Co2 107.59(7) . . ?
N2 Co3 Co2 67.36(6) . . ?
O7 Co3 Co2 42.50(5) . . ?
O14 Co3 Co2 124.39(7) . . ?
O11 Co4 O3 138.12(10) . . ?
O11 Co4 N6 89.96(9) . . ?
O3 Co4 N6 90.85(8) . . ?
O11 Co4 O4 89.25(9) . . ?
O3 Co4 O4 74.86(8) . . ?
N6 Co4 O4 157.27(10) . . ?
O7 Co2 O2 170.21(10) . . ?
O7 Co2 N4 88.08(9) . . ?
O2 Co2 N4 93.31(9) . . ?
O7 Co2 N1 90.17(9) . . ?
O2 Co2 N1 89.18(9) . . ?
N4 Co2 N1 175.15(10) . . ?
O7 Co2 O10 82.42(8) . . ?
O2 Co2 O10 107.16(9) . . ?
N4 Co2 O10 93.08(9) . . ?
N1 Co2 O10 82.21(9) . . ?
O7 Co2 O13 86.96(14) . . ?
O2 Co2 O13 83.39(14) . . ?
N4 Co2 O13 88.30(15) . . ?
N1 Co2 O13 96.12(14) . . ?
O10 Co2 O13 169.24(13) . . ?
O7 Co2 Co3 45.94(6) . . ?
O2 Co2 Co3 141.51(7) . . ?
N4 Co2 Co3 108.82(7) . . ?
N1 Co2 Co3 66.89(6) . . ?
O10 Co2 Co3 42.69(5) . . ?
O13 Co2 Co3 126.97(11) . . ?
O6 Co1 O2 135.98(13) . . ?
O6 Co1 N3 90.45(12) . . ?
O2 Co1 N3 92.56(9) . . ?
O6 Co1 O1 85.46(11) . . ?
O2 Co1 O1 75.17(8) . . ?
N3 Co1 O1 156.95(12) . . ?
O6 Co1 Cl1 119.55(11) . . ?
O2 Co1 Cl1 102.57(8) . . ?
N3 Co1 Cl1 102.49(9) . . ?
O1 Co1 Cl1 99.23(10) . . ?
C31 O7 Co2 127.52(18) . . ?
C31 O7 Co3 126.67(18) . . ?
Co2 O7 Co3 91.56(8) . . ?
C47 O11 Co4 129.23(19) . . ?
C15 O3 Co3 127.25(17) . . ?
C15 O3 Co4 119.56(17) . . ?
Co3 O3 Co4 112.14(9) . . ?
C39 O10 Co3 126.74(18) . . ?
C39 O10 Co2 125.09(17) . . ?
Co3 O10 Co2 92.76(8) . . ?
C7 O2 Co1 120.28(18) . . ?
C7 O2 Co2 127.45(18) . . ?
Co1 O2 Co2 111.68(10) . . ?
C46 O12 C48 117.0(3) . . ?
C14 O4 C16 120.4(2) . . ?
C14 O4 Co4 115.56(17) . . ?
C16 O4 Co4 124.1(2) . . ?
C41 N6 N5 117.9(2) . . ?
C41 N6 Co4 126.4(2) . . ?
N5 N6 Co4 114.27(17) . . ?
C8 N1 N2 118.9(2) . . ?
C8 N1 Co2 127.61(19) . . ?
N2 N1 Co2 110.60(16) . . ?
C30 O8 C32 118.3(3) . . ?
C9 N2 N1 119.5(2) . . ?
C9 N2 Co3 128.41(19) . . ?
N1 N2 Co3 110.26(16) . . ?
C40 N5 N6 118.6(2) . . ?
C40 N5 Co3 126.1(2) . . ?
N6 N5 Co3 114.99(17) . . ?
C34 O9 C33 117.4(3) . . ?
C2 O1 C1 119.0(3) . . ?
C2 O1 Co1 113.53(19) . . ?
C1 O1 Co1 126.9(3) . . ?
C25 N4 N3 118.4(3) . . ?
C25 N4 Co2 125.7(2) . . ?
N3 N4 Co2 114.85(19) . . ?
C24 N3 N4 118.2(3) . . ?
C24 N3 Co1 126.5(2) . . ?
N4 N3 Co1 114.46(19) . . ?
O11 C47 C42 125.0(3) . . ?
O11 C47 C46 118.9(3) . . ?
C42 C47 C46 116.1(3) . . ?
C23 O6 Co1 129.9(2) . . ?
N1 C8 C6 124.2(3) . . ?
N1 C8 H8 117.9 . . ?
C6 C8 H8 117.9 . . ?
C28 C27 C26 121.4(3) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C26 C31 119.5(3) . . ?
C27 C26 C25 116.7(3) . . ?
C31 C26 C25 123.8(3) . . ?
N6 C41 C42 125.4(3) . . ?
N6 C41 H41 117.3 . . ?
C42 C41 H41 117.3 . . ?
N4 C25 C26 126.1(3) . . ?
N4 C25 H25 117.0 . . ?
C26 C25 H25 117.0 . . ?
C18 O5 C17 116.5(4) . . ?
O7 C31 C26 124.4(3) . . ?
O7 C31 C30 118.0(3) . . ?
C26 C31 C30 117.6(3) . . ?
C43 C42 C47 120.5(3) . . ?
C43 C42 C41 116.6(3) . . ?
C47 C42 C41 122.8(3) . . ?
C45 C46 O12 123.7(3) . . ?
C45 C46 C47 121.8(3) . . ?
O12 C46 C47 114.4(3) . . ?
O10 C39 C38 124.0(3) . . ?
O10 C39 C34 118.4(3) . . ?
C38 C39 C34 117.6(3) . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 C8 116.4(3) . . ?
C7 C6 C8 124.5(3) . . ?
N5 C40 C38 126.1(3) . . ?
N5 C40 H40 116.9 . . ?
C38 C40 H40 116.9 . . ?
C4 C5 C6 122.4(3) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
O8 C30 C29 125.5(3) . . ?
O8 C30 C31 113.4(3) . . ?
C29 C30 C31 121.2(3) . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
O3 C15 C10 125.1(2) . . ?
O3 C15 C14 117.5(3) . . ?
C10 C15 C14 117.4(2) . . ?
O2 C7 C6 125.6(3) . . ?
O2 C7 C2 117.2(3) . . ?
C6 C7 C2 117.1(3) . . ?
C13 C14 O4 124.9(3) . . ?
C13 C14 C15 122.7(3) . . ?
O4 C14 C15 112.4(2) . . ?
C15 C10 C11 119.1(3) . . ?
C15 C10 C9 124.8(2) . . ?
C11 C10 C9 116.1(3) . . ?
C49 O13 Co2 135.4(5) . . ?
C49 O13 H13 114(5) . . ?
Co2 O13 H13 111(5) . . ?
N2 C9 C10 123.6(3) . . ?
N2 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 C40 124.5(3) . . ?
C37 C38 C40 115.7(3) . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
O9 C34 C35 125.1(3) . . ?
O9 C34 C39 113.8(3) . . ?
C35 C34 C39 121.0(3) . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
C44 C43 C42 121.0(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 120.0(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.6(4) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C36 C37 C38 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 C24 122.9(3) . . ?
C21 C22 C24 116.8(4) . . ?
N3 C24 C22 124.8(3) . . ?
N3 C24 H24 117.6 . . ?
C22 C24 H24 117.6 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C2 O1 124.2(3) . . ?
C3 C2 C7 122.3(3) . . ?
O1 C2 C7 113.5(3) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C34 C35 C36 120.8(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
O6 C23 C22 124.9(3) . . ?
O6 C23 C18 117.4(4) . . ?
C22 C23 C18 117.7(4) . . ?
C20 C21 C22 119.6(5) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
O12 C48 H48A 109.5 . . ?
O12 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O12 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O9 C33 H33A 109.5 . . ?
O9 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O9 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C19 C18 O5 125.4(4) . . ?
C19 C18 C23 120.8(5) . . ?
O5 C18 C23 113.8(4) . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
O14 C50 H50A 109.5 . . ?
O14 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O14 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O13 C49 H49A 109.5 . . ?
O13 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O13 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O14 Co3 124.8(3) . . ?
C50 O14 H14 108.4(15) . . ?
Co3 O14 H14 122.0(15) . . ?

_refine_diff_density_max         0.811
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.080



_exptl_crystal_recrystallization_method 'Solvent diffusion'
_exptl_crystal_preparation       'Magnetic properties'
