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

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

data_ic18408
_database_code_depnum_ccdc_archive 'CCDC 1833360'
_audit_update_record             
;
2018-03-29 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H41 Co2 N15 O11 S4'
_chemical_formula_weight         1286.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.7016(5)
_cell_length_b                   20.9067(10)
_cell_length_c                   20.8591(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.5309(16)
_cell_angle_gamma                90
_cell_volume                     5503.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9575
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.40

_exptl_crystal_description       block
_exptl_crystal_colour            light-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             2632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.137
_exptl_absorpt_coefficient_mu    0.829
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7062
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44603
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.039
_diffrn_reflns_theta_max         27.498
_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             12599
_reflns_number_gt                10981
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+7.7459P] 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         12599
_refine_ls_number_parameters     759
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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 0.87229(2) 0.16411(2) 0.29866(2) 0.02002(8) Uani 1 1 d . . . . .
Co2 Co 0.91114(2) 0.00375(2) 0.34906(2) 0.01771(8) Uani 1 1 d . . . . .
S1 S 1.55143(5) 0.15052(3) 0.42323(3) 0.02866(14) Uani 1 1 d . . . . .
S2 S 1.08303(5) 0.25438(3) -0.07536(3) 0.02583(13) Uani 1 1 d . . . . .
S3 S 0.70330(6) 0.16307(4) 0.69390(4) 0.04209(19) Uani 1 1 d . . . . .
S4 S 0.19594(5) 0.24089(4) 0.20733(4) 0.04162(19) Uani 1 1 d . . . . .
O1 O 0.85164(15) 0.06500(8) 0.27451(8) 0.0220(3) Uani 1 1 d . . . . .
H1A H 0.881(3) 0.0624(17) 0.2421(18) 0.047(10) Uiso 1 1 d . . . . .
H1B H 0.795(3) 0.0641(16) 0.2652(16) 0.032(9) Uiso 1 1 d . . . . .
O2 O 1.03051(13) 0.15023(8) 0.32842(9) 0.0255(4) Uani 1 1 d . . . . .
O3 O 1.05833(12) 0.04780(7) 0.35981(8) 0.0218(3) Uani 1 1 d . . . . .
O4 O 0.90739(15) 0.18121(9) 0.20484(8) 0.0298(4) Uani 1 1 d . . . . .
O5 O 0.95972(18) 0.08384(9) 0.17617(9) 0.0400(5) Uani 1 1 d . . . . .
O6 O 0.83904(14) 0.15681(8) 0.39360(8) 0.0269(4) Uani 1 1 d . . . . .
O7 O 0.85057(14) 0.05296(8) 0.42168(8) 0.0261(4) Uani 1 1 d . . . . .
O8 O 0.71362(14) 0.18332(9) 0.27153(10) 0.0311(4) Uani 1 1 d D . . . .
O9 O 0.65275(16) 0.08528(10) 0.24378(12) 0.0425(5) Uani 1 1 d . . . . .
O10 O 0.75742(15) -0.04245(10) 0.33195(9) 0.0356(4) Uani 1 1 d D . . . .
N1 N 0.89490(17) 0.26318(10) 0.31523(11) 0.0284(5) Uani 1 1 d . . . . .
N2 N 0.9682(2) 0.36032(12) 0.30975(15) 0.0522(8) Uani 1 1 d . . . . .
N3 N 0.88971(18) 0.36101(10) 0.34942(11) 0.0310(5) Uani 1 1 d . . . . .
N4 N 0.96676(16) -0.05231(9) 0.27515(9) 0.0228(4) Uani 1 1 d . . . . .
N5 N 0.9521(2) -0.10080(12) 0.17891(12) 0.0376(5) Uani 1 1 d . . . . .
N6 N 1.04689(17) -0.07015(10) 0.19057(10) 0.0256(4) Uani 1 1 d . . . . .
N7 N 0.94793(16) -0.07199(9) 0.41736(10) 0.0232(4) Uani 1 1 d . . . . .
N8 N 0.92241(18) -0.12859(10) 0.50606(10) 0.0285(4) Uani 1 1 d . . . . .
N9 N 0.92981(16) -0.16832(9) 0.45477(10) 0.0233(4) Uani 1 1 d . . . . .
N10 N 0.8223(2) 0.57711(10) 0.49849(12) 0.0384(6) Uani 1 1 d . . . . .
N11 N 1.38247(16) 0.08351(10) 0.39453(11) 0.0273(4) Uani 1 1 d . . . . .
N12 N 1.0753(2) 0.16598(12) 0.01367(12) 0.0385(6) Uani 1 1 d . . . . .
N13 N 0.74742(19) 0.09370(11) 0.59835(11) 0.0328(5) Uani 1 1 d . . . . .
N14 N 0.3437(2) 0.15377(13) 0.21587(13) 0.0412(6) Uani 1 1 d . . . . .
N15 N 0.5985(2) -0.04915(14) 0.37246(14) 0.0492(7) Uani 1 1 d . . . . .
C1 C 1.20300(18) 0.11930(11) 0.36656(11) 0.0202(4) Uani 1 1 d . . . . .
C2 C 1.27845(19) 0.07157(11) 0.37860(12) 0.0243(5) Uani 1 1 d . . . . .
H2 H 1.2557 0.0283 0.3755 0.029 Uiso 1 1 calc R U . . .
C3 C 1.41215(18) 0.14449(12) 0.39898(11) 0.0235(5) Uani 1 1 d . . . . .
C4 C 1.34384(19) 0.19590(12) 0.38781(12) 0.0263(5) Uani 1 1 d . . . . .
H4 H 1.3690 0.2387 0.3915 0.032 Uiso 1 1 calc R U . . .
C5 C 1.23759(19) 0.18257(11) 0.37101(12) 0.0242(5) Uani 1 1 d . . . . .
H5 H 1.1883 0.2165 0.3625 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9823(2) 0.17241(13) 0.10730(12) 0.0284(5) Uani 1 1 d . . . . .
C7 C 1.0424(2) 0.13904(15) 0.06752(13) 0.0364(6) Uani 1 1 d . . . . .
H7 H 1.0615 0.0960 0.0779 0.044 Uiso 1 1 calc R U . . .
C8 C 1.04429(19) 0.22604(12) -0.00063(11) 0.0258(5) Uani 1 1 d . . . . .
C9 C 0.9848(2) 0.26172(12) 0.03591(12) 0.0277(5) Uani 1 1 d . . . . .
H9 H 0.9648 0.3042 0.0239 0.033 Uiso 1 1 calc R U . . .
C10 C 0.9546(2) 0.23464(14) 0.09058(13) 0.0324(6) Uani 1 1 d . . . . .
H10 H 0.9139 0.2589 0.1174 0.039 Uiso 1 1 calc R U . . .
C11 C 1.08707(18) 0.10442(11) 0.35021(11) 0.0201(4) Uani 1 1 d . . . . .
C12 C 0.9469(2) 0.14274(13) 0.16772(12) 0.0290(5) Uani 1 1 d . . . . .
C13 C 0.80518(18) 0.12805(11) 0.49783(11) 0.0225(5) Uani 1 1 d . . . . .
C14 C 0.7771(2) 0.08134(12) 0.54019(12) 0.0287(5) Uani 1 1 d . . . . .
H14 H 0.7793 0.0379 0.5270 0.034 Uiso 1 1 calc R U . . .
C15 C 0.74502(19) 0.15496(13) 0.61560(12) 0.0285(5) Uani 1 1 d . . . . .
C16 C 0.77398(19) 0.20560(12) 0.57824(12) 0.0280(5) Uani 1 1 d . . . . .
H16 H 0.7733 0.2484 0.5934 0.034 Uiso 1 1 calc R U . . .
C17 C 0.80384(19) 0.19124(12) 0.51819(12) 0.0251(5) Uani 1 1 d . . . . .
H17 H 0.8234 0.2245 0.4909 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5305(2) 0.17021(13) 0.24374(12) 0.0282(5) Uani 1 1 d . . . . .
C19 C 0.4439(2) 0.13096(14) 0.22633(15) 0.0366(6) Uani 1 1 d . . . . .
H19 H 0.4554 0.0864 0.2216 0.044 Uiso 1 1 calc R U . . .
C20 C 0.3309(2) 0.21707(13) 0.22362(12) 0.0295(5) Uani 1 1 d . . . . .
C21 C 0.41165(19) 0.25918(13) 0.24110(13) 0.0283(5) Uani 1 1 d . . . . .
H21 H 0.3983 0.3035 0.2458 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5121(2) 0.23501(13) 0.25155(13) 0.0301(5) Uani 1 1 d . . . . .
H22 H 0.5698 0.2628 0.2643 0.036 Uiso 1 1 calc R U . . .
C23 C 0.83447(18) 0.11137(11) 0.43198(11) 0.0217(4) Uani 1 1 d . . . . .
C24 C 0.6413(2) 0.14340(13) 0.25388(12) 0.0283(5) Uani 1 1 d . . . . .
C25 C 0.9667(3) 0.30038(14) 0.29048(18) 0.0490(9) Uani 1 1 d . . . . .
H25 H 1.0128 0.2846 0.2613 0.059 Uiso 1 1 calc R U . . .
C26 C 0.8486(2) 0.30254(11) 0.35249(12) 0.0260(5) Uani 1 1 d . . . . .
H26 H 0.7940 0.2910 0.3778 0.031 Uiso 1 1 calc R U . . .
C27 C 0.8696(2) 0.41734(12) 0.38458(13) 0.0307(5) Uani 1 1 d . . . . .
C28 C 0.9457(2) 0.46561(13) 0.39146(15) 0.0378(7) Uani 1 1 d . . . . .
H28 H 1.0083 0.4621 0.3707 0.045 Uiso 1 1 calc R U . . .
C29 C 0.9294(3) 0.51848(13) 0.42861(15) 0.0391(7) Uani 1 1 d . . . . .
H29 H 0.9813 0.5513 0.4339 0.047 Uiso 1 1 calc R U . . .
C30 C 0.8363(2) 0.52397(12) 0.45859(13) 0.0326(6) Uani 1 1 d . . . . .
C31 C 0.7609(2) 0.47648(14) 0.44923(16) 0.0419(7) Uani 1 1 d . . . . .
H31 H 0.6968 0.4804 0.4683 0.050 Uiso 1 1 calc R U . . .
C32 C 0.7773(2) 0.42281(14) 0.41220(16) 0.0396(7) Uani 1 1 d . . . . .
H32 H 0.7249 0.3903 0.4061 0.047 Uiso 1 1 calc R U . . .
C33 C 0.9069(2) -0.08804(13) 0.23112(13) 0.0332(6) Uani 1 1 d . . . . .
H33 H 0.8380 -0.1027 0.2373 0.040 Uiso 1 1 calc DR U . . .
C34 C 1.0544(2) -0.04189(12) 0.24797(12) 0.0262(5) Uani 1 1 d . . . . .
H34 H 1.1136 -0.0179 0.2666 0.031 Uiso 1 1 calc R U . . .
C35 C 1.1198(2) -0.07065(12) 0.14325(12) 0.0276(5) Uani 1 1 d . . . . .
C36 C 1.1175(2) -0.12177(14) 0.10210(14) 0.0379(6) Uani 1 1 d . . . . .
H36 H 1.0702 -0.1563 0.1065 0.046 Uiso 1 1 calc R U . . .
C37 C 1.1840(2) -0.12303(14) 0.05419(14) 0.0388(7) Uani 1 1 d . . . . .
H37 H 1.1814 -0.1583 0.0253 0.047 Uiso 1 1 calc R U . . .
C38 C 1.2539(2) -0.07386(12) 0.04770(13) 0.0327(6) Uani 1 1 d . . . . .
C39 C 1.2572(2) -0.02200(13) 0.09020(15) 0.0392(7) Uani 1 1 d . . . . .
H39 H 1.3062 0.0118 0.0866 0.047 Uiso 1 1 calc R U . . .
C40 C 1.1889(2) -0.01979(13) 0.13780(14) 0.0371(6) Uani 1 1 d . . . . .
H40 H 1.1894 0.0158 0.1661 0.044 Uiso 1 1 calc R U . . .
C41 C 0.9334(2) -0.07172(11) 0.48103(12) 0.0257(5) Uani 1 1 d . . . . .
H41 H 0.9314 -0.0334 0.5054 0.031 Uiso 1 1 calc R U . . .
C42 C 0.94569(19) -0.13413(11) 0.40285(12) 0.0243(5) Uani 1 1 d . . . . .
H42 H 0.9542 -0.1514 0.3616 0.029 Uiso 1 1 calc R U . . .
C43 C 0.9131(2) -0.23551(11) 0.46261(12) 0.0268(5) Uani 1 1 d . . . . .
C44 C 0.9348(2) -0.26046(13) 0.52458(13) 0.0317(6) Uani 1 1 d . . . . .
H44 H 0.9670 -0.2348 0.5590 0.038 Uiso 1 1 calc R U . . .
C45 C 0.9083(2) -0.32353(13) 0.53482(14) 0.0347(6) Uani 1 1 d . . . . .
H45 H 0.9227 -0.3416 0.5767 0.042 Uiso 1 1 calc R U . . .
C46 C 0.8604(2) -0.36115(12) 0.48376(14) 0.0335(6) Uani 1 1 d . . . . .
C47 C 0.8457(3) -0.33621(13) 0.42219(15) 0.0403(7) Uani 1 1 d . . . . .
H47 H 0.8178 -0.3623 0.3870 0.048 Uiso 1 1 calc R U . . .
C48 C 0.8717(3) -0.27266(13) 0.41155(14) 0.0372(6) Uani 1 1 d . . . . .
H48 H 0.8610 -0.2551 0.3693 0.045 Uiso 1 1 calc R U . . .
C49 C 0.6985(3) -0.04666(17) 0.37532(19) 0.0498(8) Uani 1 1 d . . . . .
H49 H 0.7344 -0.0483 0.4178 0.060 Uiso 1 1 calc R U . . .
C50 C 0.5316(3) -0.0328(2) 0.3111(2) 0.0682(11) Uani 1 1 d . . . . .
H50A H 0.5756 -0.0126 0.2812 0.102 Uiso 1 1 calc R U . . .
H50B H 0.4753 -0.0033 0.3203 0.102 Uiso 1 1 calc R U . . .
H50C H 0.4998 -0.0720 0.2916 0.102 Uiso 1 1 calc R U . . .
C51 C 0.5379(3) -0.0566(2) 0.4259(2) 0.0655(11) Uani 1 1 d . . . . .
H51A H 0.5860 -0.0628 0.4656 0.098 Uiso 1 1 calc R U . . .
H51B H 0.4913 -0.0939 0.4186 0.098 Uiso 1 1 calc R U . . .
H51C H 0.4949 -0.0182 0.4301 0.098 Uiso 1 1 calc R U . . .
O11 O 0.7436(7) 0.3071(4) 0.2006(4) 0.209(3) Uiso 1 1 d D . . . .
H11A H 0.733(8) 0.2856(9) 0.2315(16) 0.314 Uiso 1 1 d D U . . .
H11B H 0.759(2) 0.3440(4) 0.2075(11) 0.314 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.0553(17) . ?
Co1 O8 2.0697(18) . ?
Co1 O6 2.0770(17) . ?
Co1 O4 2.0868(17) . ?
Co1 N1 2.114(2) . ?
Co1 O1 2.1415(17) . ?
Co2 O7 2.0518(16) . ?
Co2 O3 2.0733(16) . ?
Co2 O1 2.0886(17) . ?
Co2 N4 2.1206(19) . ?
Co2 N7 2.146(2) . ?
Co2 O10 2.1712(18) . ?
S1 C3 1.788(2) . ?
S1 S2 2.0279(9) 4_666 ?
S2 C8 1.788(2) . ?
S2 S1 2.0279(9) 4_565 ?
S3 C15 1.782(3) . ?
S3 S4 2.0308(12) 4_666 ?
S4 C20 1.781(3) . ?
S4 S3 2.0309(12) 4_565 ?
O2 C11 1.251(3) . ?
O3 C11 1.261(3) . ?
O4 C12 1.260(3) . ?
O5 C12 1.252(3) . ?
O6 C23 1.248(3) . ?
O7 C23 1.261(3) . ?
O8 C24 1.265(3) . ?
O9 C24 1.245(3) . ?
O10 C49 1.241(4) . ?
N1 C26 1.316(3) . ?
N1 C25 1.346(3) . ?
N2 C25 1.315(4) . ?
N2 N3 1.366(3) . ?
N3 C26 1.334(3) . ?
N3 C27 1.426(3) . ?
N4 C34 1.323(3) . ?
N4 C33 1.349(3) . ?
N5 C33 1.315(3) . ?
N5 N6 1.361(3) . ?
N6 C34 1.329(3) . ?
N6 C35 1.429(3) . ?
N7 C42 1.333(3) . ?
N7 C41 1.361(3) . ?
N8 C41 1.312(3) . ?
N8 N9 1.366(3) . ?
N9 C42 1.332(3) . ?
N9 C43 1.433(3) . ?
N10 C30 1.411(3) . ?
N10 C38 1.420(3) 4_566 ?
N10 C46 1.424(3) 1_565 ?
N11 C3 1.330(3) . ?
N11 C2 1.349(3) . ?
N12 C8 1.339(4) . ?
N12 C7 1.364(4) . ?
N13 C15 1.332(3) . ?
N13 C14 1.336(3) . ?
N14 C20 1.345(4) . ?
N14 C19 1.353(4) . ?
N15 C49 1.265(4) . ?
N15 C51 1.434(4) . ?
N15 C50 1.493(5) . ?
C1 C2 1.387(3) . ?
C1 C5 1.394(3) . ?
C1 C11 1.506(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.384(3) . ?
C6 C7 1.379(4) . ?
C6 C10 1.382(4) . ?
C6 C12 1.518(3) . ?
C8 C9 1.356(3) . ?
C9 C10 1.367(3) . ?
C13 C17 1.388(3) . ?
C13 C14 1.390(3) . ?
C13 C23 1.504(3) . ?
C15 C16 1.389(4) . ?
C16 C17 1.382(3) . ?
C18 C19 1.387(4) . ?
C18 C22 1.388(4) . ?
C18 C24 1.506(3) . ?
C20 C21 1.369(4) . ?
C21 C22 1.366(4) . ?
C27 C32 1.369(4) . ?
C27 C28 1.393(4) . ?
C28 C29 1.379(4) . ?
C29 C30 1.404(4) . ?
C30 C31 1.378(4) . ?
C31 C32 1.391(4) . ?
C35 C36 1.369(4) . ?
C35 C40 1.391(4) . ?
C36 C37 1.380(4) . ?
C37 C38 1.375(4) . ?
C38 C39 1.398(4) . ?
C38 N10 1.420(3) 4_665 ?
C39 C40 1.392(4) . ?
C43 C48 1.374(4) . ?
C43 C44 1.392(4) . ?
C44 C45 1.383(4) . ?
C45 C46 1.406(4) . ?
C46 C47 1.379(4) . ?
C46 N10 1.424(3) 1_545 ?
C47 C48 1.393(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
O2 Co1 O8 176.56(7) . . ?
O2 Co1 O6 89.97(7) . . ?
O8 Co1 O6 88.72(8) . . ?
O2 Co1 O4 90.09(7) . . ?
O8 Co1 O4 90.90(8) . . ?
O6 Co1 O4 174.30(7) . . ?
O2 Co1 N1 88.80(8) . . ?
O8 Co1 N1 87.97(8) . . ?
O6 Co1 N1 87.40(8) . . ?
O4 Co1 N1 86.91(8) . . ?
O2 Co1 O1 91.37(7) . . ?
O8 Co1 O1 91.95(7) . . ?
O6 Co1 O1 96.91(7) . . ?
O4 Co1 O1 88.78(7) . . ?
N1 Co1 O1 175.68(8) . . ?
O7 Co2 O3 96.13(7) . . ?
O7 Co2 O1 96.19(7) . . ?
O3 Co2 O1 93.07(7) . . ?
O7 Co2 N4 176.11(7) . . ?
O3 Co2 N4 87.32(7) . . ?
O1 Co2 N4 85.40(7) . . ?
O7 Co2 N7 87.22(7) . . ?
O3 Co2 N7 97.50(7) . . ?
O1 Co2 N7 168.49(8) . . ?
N4 Co2 N7 90.54(8) . . ?
O7 Co2 O10 86.49(7) . . ?
O3 Co2 O10 176.75(7) . . ?
O1 Co2 O10 84.71(8) . . ?
N4 Co2 O10 90.13(8) . . ?
N7 Co2 O10 84.53(8) . . ?
C3 S1 S2 105.13(9) . 4_666 ?
C8 S2 S1 105.29(9) . 4_565 ?
C15 S3 S4 104.11(10) . 4_666 ?
C20 S4 S3 104.15(10) . 4_565 ?
Co2 O1 Co1 113.20(8) . . ?
C11 O2 Co1 135.98(15) . . ?
C11 O3 Co2 132.33(15) . . ?
C12 O4 Co1 127.56(16) . . ?
C23 O6 Co1 134.19(15) . . ?
C23 O7 Co2 133.89(15) . . ?
C24 O8 Co1 127.18(17) . . ?
C49 O10 Co2 121.2(2) . . ?
C26 N1 C25 103.5(2) . . ?
C26 N1 Co1 130.39(17) . . ?
C25 N1 Co1 126.08(18) . . ?
C25 N2 N3 102.1(2) . . ?
C26 N3 N2 109.6(2) . . ?
C26 N3 C27 129.7(2) . . ?
N2 N3 C27 120.4(2) . . ?
C34 N4 C33 103.6(2) . . ?
C34 N4 Co2 125.91(16) . . ?
C33 N4 Co2 126.32(17) . . ?
C33 N5 N6 102.5(2) . . ?
C34 N6 N5 110.0(2) . . ?
C34 N6 C35 129.8(2) . . ?
N5 N6 C35 120.2(2) . . ?
C42 N7 C41 102.93(19) . . ?
C42 N7 Co2 124.80(16) . . ?
C41 N7 Co2 126.96(16) . . ?
C41 N8 N9 102.7(2) . . ?
C42 N9 N8 109.92(19) . . ?
C42 N9 C43 131.1(2) . . ?
N8 N9 C43 118.84(19) . . ?
C30 N10 C38 121.1(2) . 4_566 ?
C30 N10 C46 121.2(2) . 1_565 ?
C38 N10 C46 116.7(2) 4_566 1_565 ?
C3 N11 C2 117.2(2) . . ?
C8 N12 C7 117.4(2) . . ?
C15 N13 C14 116.7(2) . . ?
C20 N14 C19 116.8(3) . . ?
C49 N15 C51 126.4(4) . . ?
C49 N15 C50 120.1(3) . . ?
C51 N15 C50 112.8(3) . . ?
C2 C1 C5 117.7(2) . . ?
C2 C1 C11 122.0(2) . . ?
C5 C1 C11 120.3(2) . . ?
N11 C2 C1 123.3(2) . . ?
N11 C3 C4 124.4(2) . . ?
N11 C3 S1 110.53(18) . . ?
C4 C3 S1 125.02(19) . . ?
C5 C4 C3 117.4(2) . . ?
C4 C5 C1 119.9(2) . . ?
C7 C6 C10 117.8(2) . . ?
C7 C6 C12 122.0(2) . . ?
C10 C6 C12 120.2(2) . . ?
N12 C7 C6 121.9(3) . . ?
N12 C8 C9 124.0(2) . . ?
N12 C8 S2 113.68(19) . . ?
C9 C8 S2 122.26(19) . . ?
C8 C9 C10 117.9(2) . . ?
C9 C10 C6 120.9(3) . . ?
O2 C11 O3 127.7(2) . . ?
O2 C11 C1 115.5(2) . . ?
O3 C11 C1 116.8(2) . . ?
O5 C12 O4 126.6(2) . . ?
O5 C12 C6 118.2(2) . . ?
O4 C12 C6 115.2(2) . . ?
C17 C13 C14 117.4(2) . . ?
C17 C13 C23 120.9(2) . . ?
C14 C13 C23 121.7(2) . . ?
N13 C14 C13 124.1(2) . . ?
N13 C15 C16 124.5(2) . . ?
N13 C15 S3 110.96(19) . . ?
C16 C15 S3 124.6(2) . . ?
C17 C16 C15 117.4(2) . . ?
C16 C17 C13 119.9(2) . . ?
C19 C18 C22 117.9(2) . . ?
C19 C18 C24 121.1(2) . . ?
C22 C18 C24 121.0(2) . . ?
N14 C19 C18 122.5(3) . . ?
N14 C20 C21 124.6(2) . . ?
N14 C20 S4 112.3(2) . . ?
C21 C20 S4 123.1(2) . . ?
C22 C21 C20 117.5(2) . . ?
C21 C22 C18 120.6(3) . . ?
O6 C23 O7 127.4(2) . . ?
O6 C23 C13 116.3(2) . . ?
O7 C23 C13 116.2(2) . . ?
O9 C24 O8 126.7(2) . . ?
O9 C24 C18 117.7(2) . . ?
O8 C24 C18 115.5(2) . . ?
N2 C25 N1 114.9(2) . . ?
N1 C26 N3 110.0(2) . . ?
C32 C27 C28 120.9(2) . . ?
C32 C27 N3 119.8(2) . . ?
C28 C27 N3 119.3(2) . . ?
C29 C28 C27 119.5(3) . . ?
C28 C29 C30 120.3(3) . . ?
C31 C30 C29 119.0(2) . . ?
C31 C30 N10 121.3(2) . . ?
C29 C30 N10 119.7(3) . . ?
C30 C31 C32 121.0(3) . . ?
C27 C32 C31 119.4(3) . . ?
N5 C33 N4 114.2(2) . . ?
N4 C34 N6 109.6(2) . . ?
C36 C35 C40 121.0(2) . . ?
C36 C35 N6 118.0(2) . . ?
C40 C35 N6 121.0(2) . . ?
C35 C36 C37 119.8(3) . . ?
C38 C37 C36 120.8(3) . . ?
C37 C38 C39 119.4(2) . . ?
C37 C38 N10 119.4(2) . 4_665 ?
C39 C38 N10 121.2(2) . 4_665 ?
C40 C39 C38 120.1(3) . . ?
C35 C40 C39 118.9(3) . . ?
N8 C41 N7 114.6(2) . . ?
N9 C42 N7 109.9(2) . . ?
C48 C43 C44 121.7(2) . . ?
C48 C43 N9 120.9(2) . . ?
C44 C43 N9 117.2(2) . . ?
C45 C44 C43 118.3(3) . . ?
C44 C45 C46 120.6(3) . . ?
C47 C46 C45 119.7(2) . . ?
C47 C46 N10 122.0(3) . 1_545 ?
C45 C46 N10 118.2(3) . 1_545 ?
C46 C47 C48 120.0(3) . . ?
C43 C48 C47 119.5(3) . . ?
O10 C49 N15 130.8(4) . . ?

_refine_diff_density_max         1.138
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.076

