# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_eric670
_database_code_depnum_ccdc_archive 'CCDC 2260661'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2023-11-06 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;
_audit_creation_date             2023-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C336 H312 Fe24 N72 O78 S24, 88[C3H7NO]'
_chemical_formula_sum            'C600 H928 Fe24 N160 O166 S24'
_chemical_formula_weight         15148.81
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   28.4778(18)
_cell_length_b                   28.4778(18)
_cell_length_c                   47.720(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     38700(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      50.54
_cell_measurement_theta_min      3.10
_shelx_estimated_absorpt_T_max   0.527
_shelx_estimated_absorpt_T_min   0.309
_exptl_absorpt_coefficient_mu    4.775
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1217 before and 0.0823 after correction.
The Ratio of minimum to maximum transmission is 0.6844.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             15968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 0.00 -2.00 0.0700
-1.00 2.00 -2.00 0.0810
-1.00 -2.00 -3.00 0.0670
-1.00 -3.00 -2.00 0.0760
-1.00 3.00 1.00 0.0940
-1.00 1.00 1.00 0.1280
-1.00 1.00 2.00 0.1310
-1.00 0.00 1.00 0.1470
-1.00 0.00 -2.00 0.0570
0.00 -3.00 -2.00 0.0670
0.00 3.00 2.00 0.0770
0.00 -3.00 -1.00 0.0720
0.00 1.00 0.00 0.0970
0.00 1.00 2.00 0.1060
0.00 -1.00 -2.00 0.0590
0.00 0.00 -1.00 0.0810
0.00 -1.00 3.00 0.1670
0.00 -3.00 2.00 0.1030
1.00 -2.00 1.00 0.1280
1.00 2.00 3.00 0.1020
1.00 3.00 2.00 0.1020
1.00 -3.00 -1.00 0.0950
1.00 -1.00 -2.00 0.1010
1.00 0.00 -3.00 0.0850
2.00 -3.00 0.00 0.1210
2.00 -3.00 -2.00 0.1040
2.00 -1.00 3.00 0.1320
2.00 -1.00 -2.00 0.1190
3.00 -3.00 -1.00 0.1220
3.00 -1.00 1.00 0.1320
3.00 0.00 -1.00 0.1290
3.00 0.00 2.00 0.1390

_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.154
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            45037
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        51.187
_diffrn_reflns_theta_max         51.187
_diffrn_reflns_theta_min         1.806
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Venture Photon'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5290
_reflns_number_total             10337
_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       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.000135(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         10336
_refine_ls_number_restraints     599
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.1070
_refine_ls_restrained_S_all      1.055
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3049
_refine_ls_wR_factor_ref         0.3359
_refine_special_details          SQUEEZE
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Free rotating group:
 C4(C7,C8,C9,C10), C4(C7,C8,C9,C10), C4(C7,C8,C9,C10)
3.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C1(H1), C3(H3), C5(H5), C8(H8), C10(H10), C12(H12), C3(H3),
 C5(H5), C3(H3), C5(H5)
3.d Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6)
3.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.45782(7) 0.43823(6) 0.69845(2) 0.0919(7) Uani 1 1 d . . . . .
Fe2 Fe 0.25972(10) 0.26452(9) 0.500000 0.0935(10) Uani 1 2 d S T P . .
Fe3 Fe 0.38196(9) 0.18226(9) 0.500000 0.0912(9) Uani 1 2 d S T P . .
Fe4 Fe 0.32056(7) 0.22266(6) 0.54539(3) 0.0886(7) Uani 1 1 d . . . . .
O1 O 0.500000 0.500000 0.68689(19) 0.084(4) Uani 1 4 d S T P . .
O2 O 0.3307(4) 0.2381(3) 0.500000 0.086(3) Uani 1 2 d S T P . .
S1_1 S 0.61369(14) 0.42001(14) 0.75174(5) 0.1099(13) Uani 1 1 d . . . . .
O1_1 O 0.5129(3) 0.4300(3) 0.72805(11) 0.108(3) Uani 1 1 d . . . . .
O2_1 O 0.6126(3) 0.4218(3) 0.72090(10) 0.107(3) Uani 1 1 d . . . . .
O3_1 O 0.6512(3) 0.3927(3) 0.76383(15) 0.144(3) Uani 1 1 d . . . . .
C1_1 C 0.5164(5) 0.4030(5) 0.7515(2) 0.115(4) Uani 1 1 d . . . . .
C2_1 C 0.4759(5) 0.3800(5) 0.76360(18) 0.118(4) Uani 1 1 d . . . . .
C3_1 C 0.4824(5) 0.3535(5) 0.7873(2) 0.134(5) Uani 1 1 d . . . . .
H3_1 H 0.455369 0.339897 0.795645 0.161 Uiso 1 1 calc R U . . .
C4_1 C 0.5260(5) 0.3449(4) 0.80023(17) 0.143(6) Uani 1 1 d G . . . .
C7_1 C 0.5305(3) 0.3143(4) 0.82663(15) 0.197(8) Uani 1 1 d G . . . .
C8_1 C 0.5102(7) 0.3409(5) 0.85196(18) 0.298(12) Uani 1 1 d G . . . .
H8A_1 H 0.514605 0.374697 0.849321 0.446 Uiso 1 1 calc R U . . .
H8B_1 H 0.526361 0.330816 0.869061 0.446 Uiso 1 1 calc R U . . .
H8C_1 H 0.476568 0.333966 0.853629 0.446 Uiso 1 1 calc R U . . .
C9_1 C 0.5034(5) 0.2681(4) 0.8224(3) 0.252(11) Uani 1 1 d G . . . .
H9A_1 H 0.477371 0.273320 0.809359 0.378 Uiso 1 1 calc R U . . .
H9B_1 H 0.491066 0.257304 0.840448 0.378 Uiso 1 1 calc R U . . .
H9C_1 H 0.524622 0.244248 0.814700 0.378 Uiso 1 1 calc R U . . .
C10_1 C 0.5827(4) 0.3034(6) 0.8321(3) 0.307(12) Uani 1 1 d G . . . .
H10A_1 H 0.596678 0.289799 0.815133 0.461 Uiso 1 1 calc R U . . .
H10B_1 H 0.585348 0.280947 0.847553 0.461 Uiso 1 1 calc R U . . .
H10C_1 H 0.599247 0.332412 0.836941 0.461 Uiso 1 1 calc R U . . .
C5_1 C 0.5645(5) 0.3680(5) 0.7884(2) 0.143(5) Uani 1 1 d . . . . .
H5_1 H 0.593928 0.365140 0.797572 0.172 Uiso 1 1 calc R U . . .
C6_1 C 0.5626(5) 0.3953(5) 0.76364(19) 0.119(4) Uani 1 1 d . . . . .
N1_4 N 0.4858(4) 0.3649(3) 0.64910(14) 0.096(3) Uani 1 1 d . . . . .
N2_4 N 0.4955(4) 0.3970(3) 0.67101(16) 0.102(3) Uani 1 1 d . . . . .
N3_4 N 0.5430(4) 0.4045(3) 0.67180(14) 0.097(3) Uani 1 1 d . . . . .
N4_4 N 0.6725(4) 0.3099(4) 0.57157(17) 0.108(3) Uani 1 1 d . . . . .
N5_4 N 0.7088(3) 0.3013(4) 0.55336(15) 0.097(3) Uani 1 1 d . . . . .
N6_4 N 0.6893(3) 0.2735(3) 0.53202(15) 0.097(3) Uani 1 1 d . . . . .
N7_4 N 0.4191(4) 0.2556(4) 0.57211(16) 0.109(3) Uani 1 1 d . . . . .
N8_4 N 0.3922(3) 0.2299(3) 0.55339(15) 0.093(3) Uani 1 1 d . . . . .
N9_4 N 0.4170(4) 0.2137(4) 0.53291(17) 0.108(3) Uani 1 1 d . . . . .
C1_4 C 0.49825(19) 0.3028(2) 0.59990(11) 0.080(3) Uani 1 1 d G . . . .
H1_4 H 0.467981 0.305689 0.608097 0.095 Uiso 1 1 calc R U . . .
C2_4 C 0.5364(2) 0.3258(2) 0.61185(9) 0.084(3) Uani 1 1 d G . . . .
C3_4 C 0.5807(2) 0.3216(2) 0.59985(11) 0.089(3) Uani 1 1 d G . . . .
H3_4 H 0.606745 0.337308 0.608022 0.107 Uiso 1 1 calc R U . . .
C4_4 C 0.58682(19) 0.2945(2) 0.57591(11) 0.082(3) Uani 1 1 d G . . . .
C5_4 C 0.5487(2) 0.2716(2) 0.56396(9) 0.076(3) Uani 1 1 d G . . . .
H5_4 H 0.552870 0.253045 0.547595 0.091 Uiso 1 1 calc R U . . .
C6_4 C 0.5044(2) 0.2757(2) 0.57595(11) 0.089(3) Uani 1 1 d G . . . .
C7_4 C 0.5296(4) 0.3554(4) 0.63753(17) 0.079(3) Uani 1 1 d . . . . .
C8_4 C 0.5628(4) 0.3791(3) 0.64994(16) 0.073(3) Uani 1 1 d . . . . .
H8_4 H 0.595047 0.379097 0.644864 0.087 Uiso 1 1 calc R U . . .
C9_4 C 0.6314(4) 0.2910(4) 0.5621(2) 0.097(4) Uani 1 1 d . . . . .
C10_4 C 0.6437(4) 0.2684(4) 0.53860(19) 0.093(4) Uani 1 1 d . . . . .
H10_4 H 0.622330 0.250609 0.527646 0.112 Uiso 1 1 calc R U . . .
C11_4 C 0.4633(5) 0.2522(5) 0.5616(2) 0.108(4) Uani 1 1 d . . . . .
C12_4 C 0.4615(5) 0.2261(4) 0.53908(19) 0.104(4) Uani 1 1 d . . . . .
H12_4 H 0.488200 0.217122 0.528398 0.125 Uiso 1 1 calc R U . . .
S1_3 S 0.38763(17) 0.0720(2) 0.500000 0.0886(14) Uani 1 2 d S T P . .
O1_3 O 0.3371(2) 0.1545(3) 0.46923(12) 0.094(2) Uani 1 1 d . . . . .
O2_3 O 0.4141(3) 0.1166(4) 0.500000 0.083(3) Uani 1 2 d S T P . .
O3_3 O 0.4138(4) 0.0317(4) 0.500000 0.095(3) Uani 1 2 d S T P . .
C1_3 C 0.3302(4) 0.1122(4) 0.45841(19) 0.076(3) Uani 1 1 d . . . . .
C2_3 C 0.3015(4) 0.1019(4) 0.43435(19) 0.083(3) Uani 1 1 d . . . . .
C3_3 C 0.2973(4) 0.0568(5) 0.4247(2) 0.106(4) Uani 1 1 d . . . . .
H3_3 H 0.277401 0.052015 0.408951 0.127 Uiso 1 1 calc R U . . .
C4_3 C 0.3182(4) 0.0198(3) 0.4350(2) 0.118(5) Uani 1 1 d G . . . .
C7_3 C 0.3170(4) -0.0290(3) 0.4213(2) 0.224(9) Uani 1 1 d G . . . .
C8_3 C 0.2835(7) -0.0281(5) 0.3960(3) 0.354(17) Uani 1 1 d G . . . .
H8A_3 H 0.282693 -0.059266 0.387230 0.530 Uiso 1 1 calc R U . . .
H8B_3 H 0.251829 -0.019621 0.402251 0.530 Uiso 1 1 calc R U . . .
H8C_3 H 0.294588 -0.004962 0.382327 0.530 Uiso 1 1 calc R U . . .
C9_3 C 0.3666(5) -0.0423(6) 0.4114(4) 0.321(13) Uani 1 1 d G . . . .
H9A_3 H 0.365875 -0.073476 0.402676 0.482 Uiso 1 1 calc R U . . .
H9B_3 H 0.377652 -0.019153 0.397745 0.482 Uiso 1 1 calc R U . . .
H9C_3 H 0.387996 -0.042875 0.427513 0.482 Uiso 1 1 calc R U . . .
C10_3 C 0.2995(8) -0.0655(4) 0.4427(3) 0.374(17) Uani 1 1 d G . . . .
H10A_3 H 0.298783 -0.096577 0.433989 0.562 Uiso 1 1 calc R U . . .
H10B_3 H 0.320829 -0.066036 0.458877 0.562 Uiso 1 1 calc R U . . .
H10C_3 H 0.267886 -0.056969 0.449022 0.562 Uiso 1 1 calc R U . . .
C5_3 C 0.3442(5) 0.0255(4) 0.4588(2) 0.112(4) Uani 1 1 d . . . . .
H5_3 H 0.358661 -0.000877 0.467329 0.135 Uiso 1 1 calc R U . . .
C6_3 C 0.3499(4) 0.0704(4) 0.4705(2) 0.079(3) Uani 1 1 d . . . . .
S1_2 S 0.1564(2) 0.22590(19) 0.500000 0.0935(14) Uani 1 2 d S T P . .
S2_2 S 0.27088(12) 0.14649(13) 0.41675(5) 0.0927(11) Uani 1 1 d . . . . .
O1_2 O 0.1857(4) 0.2675(4) 0.500000 0.097(3) Uani 1 2 d S T P . .
O2_2 O 0.1059(5) 0.2315(4) 0.500000 0.116(4) Uani 1 2 d S T P . .
O3_2 O 0.2511(2) 0.2101(2) 0.46877(10) 0.078(2) Uani 1 1 d . . . . .
O4_2 O 0.2997(3) 0.1893(3) 0.41701(10) 0.085(2) Uani 1 1 d . . . . .
O5_2 O 0.2596(3) 0.1296(3) 0.38913(12) 0.114(3) Uani 1 1 d . . . . .
C1_2 C 0.2162(4) 0.1866(4) 0.45909(17) 0.070(3) Uani 1 1 d . . . . .
C2_2 C 0.1713(4) 0.1895(4) 0.4707(2) 0.094(3) Uani 1 1 d . . . . .
C3_2 C 0.1327(4) 0.1641(5) 0.4601(3) 0.135(5) Uani 1 1 d . . . . .
H3_2 H 0.102272 0.170473 0.467322 0.162 Uiso 1 1 calc R U . . .
C4_2 C 0.1374(3) 0.1315(4) 0.4403(3) 0.139(5) Uani 1 1 d G . . . .
C7_2 C 0.0944(3) 0.1047(3) 0.42918(18) 0.175(7) Uani 1 1 d G . . . .
C8_2 C 0.1079(5) 0.0773(5) 0.4026(2) 0.233(9) Uani 1 1 d G . . . .
H8A_2 H 0.080429 0.060238 0.395584 0.349 Uiso 1 1 calc R U . . .
H8B_2 H 0.118930 0.099282 0.388244 0.349 Uiso 1 1 calc R U . . .
H8C_2 H 0.132963 0.054936 0.407063 0.349 Uiso 1 1 calc R U . . .
C9_2 C 0.0770(5) 0.0702(5) 0.4517(3) 0.234(9) Uani 1 1 d G . . . .
H9A_2 H 0.068352 0.087610 0.468657 0.352 Uiso 1 1 calc R U . . .
H9B_2 H 0.049506 0.053133 0.444681 0.352 Uiso 1 1 calc R U . . .
H9C_2 H 0.102023 0.047773 0.456177 0.352 Uiso 1 1 calc R U . . .
C10_2 C 0.0549(4) 0.1398(5) 0.4222(3) 0.238(10) Uani 1 1 d G . . . .
H10A_2 H 0.046310 0.157225 0.439129 0.357 Uiso 1 1 calc R U . . .
H10B_2 H 0.065932 0.161762 0.407821 0.357 Uiso 1 1 calc R U . . .
H10C_2 H 0.027476 0.122685 0.415181 0.357 Uiso 1 1 calc R U . . .
C5_2 C 0.1826(5) 0.1308(5) 0.4251(3) 0.119(4) Uani 1 1 d . . . . .
H5_2 H 0.185512 0.113978 0.407970 0.143 Uiso 1 1 calc R U . . .
C6_2 C 0.2198(4) 0.1542(4) 0.43569(19) 0.088(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.200(3) . ?
Fe1 O1_1 2.124(7) . ?
Fe1 O1_1 2.136(6) 4_565 ?
Fe1 O2_1 2.073(7) 4_565 ?
Fe1 N2_4 2.060(10) . ?
Fe1 N3_4 2.052(9) 4_565 ?
Fe2 O2 2.157(10) . ?
Fe2 N6_4 2.055(9) 11_566 ?
Fe2 N6_4 2.055(9) 4_565 ?
Fe2 O1_2 2.109(12) . ?
Fe2 O3_2 2.165(6) 10_556 ?
Fe2 O3_2 2.165(6) . ?
Fe3 O2 2.158(10) . ?
Fe3 N9_4 2.064(9) 10_556 ?
Fe3 N9_4 2.064(9) . ?
Fe3 O1_3 2.101(7) 10_556 ?
Fe3 O1_3 2.101(7) . ?
Fe3 O2_3 2.082(11) . ?
Fe4 O2 2.229(3) . ?
Fe4 N5_4 2.062(9) 4_565 ?
Fe4 N8_4 2.087(10) . ?
Fe4 O1_3 2.116(8) 10_556 ?
Fe4 O3_2 2.120(7) 10_556 ?
Fe4 O4_2 2.115(6) 10_556 ?
S1_1 O2_1 1.473(6) . ?
S1_1 O3_1 1.441(9) . ?
S1_1 C2_1 1.700(14) 3_655 ?
S1_1 C6_1 1.713(15) . ?
O1_1 C1_1 1.360(12) . ?
C1_1 C2_1 1.446(16) . ?
C1_1 C6_1 1.456(16) . ?
C2_1 C3_1 1.372(14) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.406(16) . ?
C4_1 C7_1 1.5365 . ?
C4_1 C5_1 1.398(17) . ?
C7_1 C8_1 1.5391 . ?
C7_1 C9_1 1.5390 . ?
C7_1 C10_1 1.5397 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C5_1 H5_1 0.9500 . ?
C5_1 C6_1 1.414(15) . ?
N1_4 N2_4 1.415(11) . ?
N1_4 C7_4 1.391(12) . ?
N2_4 N3_4 1.371(12) . ?
N3_4 C8_4 1.388(12) . ?
N4_4 N5_4 1.373(11) . ?
N4_4 C9_4 1.367(13) . ?
N5_4 N6_4 1.404(11) . ?
N6_4 C10_4 1.342(12) . ?
N7_4 N8_4 1.384(11) . ?
N7_4 C11_4 1.359(14) . ?
N8_4 N9_4 1.291(11) . ?
N9_4 C12_4 1.350(13) . ?
C1_4 H1_4 0.9500 . ?
C1_4 C2_4 1.3900 . ?
C1_4 C6_4 1.3900 . ?
C2_4 C3_4 1.3900 . ?
C2_4 C7_4 1.500(10) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.3900 . ?
C4_4 C5_4 1.3900 . ?
C4_4 C9_4 1.432(12) . ?
C5_4 H5_4 0.9500 . ?
C5_4 C6_4 1.3900 . ?
C6_4 C11_4 1.511(13) . ?
C7_4 C8_4 1.304(13) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C10_4 1.341(13) . ?
C10_4 H10_4 0.9500 . ?
C11_4 C12_4 1.308(14) . ?
C12_4 H12_4 0.9500 . ?
S1_3 O2_3 1.477(11) . ?
S1_3 O3_3 1.369(11) . ?
S1_3 C6_3 1.770(10) . ?
S1_3 C6_3 1.770(10) 10_556 ?
O1_3 C1_3 1.324(11) . ?
C1_3 C2_3 1.441(13) . ?
C1_3 C6_3 1.438(13) . ?
C2_3 C3_3 1.370(14) . ?
C2_3 S2_2 1.754(11) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.308(14) . ?
C4_3 C7_3 1.5372 . ?
C4_3 C5_3 1.363(13) . ?
C7_3 C8_3 1.5410 . ?
C7_3 C9_3 1.5389 . ?
C7_3 C10_3 1.5380 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C5_3 H5_3 0.9500 . ?
C5_3 C6_3 1.404(14) . ?
S1_2 O1_2 1.450(12) . ?
S1_2 O2_2 1.447(12) . ?
S1_2 C2_2 1.793(11) 10_556 ?
S1_2 C2_2 1.793(11) . ?
S2_2 O4_2 1.470(8) . ?
S2_2 O5_2 1.440(6) . ?
S2_2 C6_2 1.725(11) . ?
O3_2 C1_2 1.285(11) . ?
C1_2 C2_2 1.394(13) . ?
C1_2 C6_2 1.451(13) . ?
C2_2 C3_2 1.411(15) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.332(15) . ?
C4_2 C7_2 1.5380 . ?
C4_2 C5_2 1.479(15) . ?
C7_2 C8_2 1.5376 . ?
C7_2 C9_2 1.5387 . ?
C7_2 C10_2 1.5397 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C5_2 H5_2 0.9500 . ?
C5_2 C6_2 1.351(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_1 Fe1 O1 81.3(3) 4_565 . ?
O1_1 Fe1 O1 81.5(3) . . ?
O1_1 Fe1 O1_1 84.7(4) . 4_565 ?
O2_1 Fe1 O1 163.4(3) 4_565 . ?
O2_1 Fe1 O1_1 86.8(3) 4_565 . ?
O2_1 Fe1 O1_1 86.0(3) 4_565 4_565 ?
N2_4 Fe1 O1 90.7(3) . . ?
N2_4 Fe1 O1_1 88.6(3) . . ?
N2_4 Fe1 O1_1 170.2(4) . 4_565 ?
N2_4 Fe1 O2_1 100.8(4) . 4_565 ?
N3_4 Fe1 O1 92.3(3) 4_565 . ?
N3_4 Fe1 O1_1 88.0(3) 4_565 4_565 ?
N3_4 Fe1 O1_1 171.1(4) 4_565 . ?
N3_4 Fe1 O2_1 97.8(3) 4_565 4_565 ?
N3_4 Fe1 N2_4 98.0(3) 4_565 . ?
O2 Fe2 O3_2 81.7(3) . . ?
O2 Fe2 O3_2 81.7(3) . 10_556 ?
N6_4 Fe2 O2 92.6(3) 4_565 . ?
N6_4 Fe2 O2 92.6(3) 11_566 . ?
N6_4 Fe2 N6_4 96.1(5) 4_565 11_566 ?
N6_4 Fe2 O1_2 99.5(4) 4_565 . ?
N6_4 Fe2 O1_2 99.5(4) 11_566 . ?
N6_4 Fe2 O3_2 88.2(3) 11_566 . ?
N6_4 Fe2 O3_2 88.2(3) 4_565 10_556 ?
N6_4 Fe2 O3_2 173.0(3) 4_565 . ?
N6_4 Fe2 O3_2 173.0(3) 11_566 10_556 ?
O1_2 Fe2 O2 161.9(4) . . ?
O1_2 Fe2 O3_2 85.2(3) . . ?
O1_2 Fe2 O3_2 85.2(3) . 10_556 ?
O3_2 Fe2 O3_2 87.0(3) . 10_556 ?
N9_4 Fe3 O2 90.4(4) 10_556 . ?
N9_4 Fe3 O2 90.4(4) . . ?
N9_4 Fe3 N9_4 99.1(5) . 10_556 ?
N9_4 Fe3 O1_3 171.3(4) 10_556 10_556 ?
N9_4 Fe3 O1_3 85.7(3) . 10_556 ?
N9_4 Fe3 O1_3 85.7(3) 10_556 . ?
N9_4 Fe3 O1_3 171.3(4) . . ?
N9_4 Fe3 O2_3 100.2(4) . . ?
N9_4 Fe3 O2_3 100.2(4) 10_556 . ?
O1_3 Fe3 O2 82.3(3) . . ?
O1_3 Fe3 O2 82.3(3) 10_556 . ?
O1_3 Fe3 O1_3 88.7(4) . 10_556 ?
O2_3 Fe3 O2 163.5(4) . . ?
O2_3 Fe3 O1_3 86.0(3) . 10_556 ?
O2_3 Fe3 O1_3 86.0(3) . . ?
N5_4 Fe4 O2 91.6(3) 4_565 . ?
N5_4 Fe4 N8_4 97.6(4) 4_565 . ?
N5_4 Fe4 O1_3 171.1(3) 4_565 10_556 ?
N5_4 Fe4 O3_2 88.3(3) 4_565 10_556 ?
N5_4 Fe4 O4_2 101.1(3) 4_565 10_556 ?
N8_4 Fe4 O2 91.8(3) . . ?
N8_4 Fe4 O1_3 86.2(3) . 10_556 ?
N8_4 Fe4 O3_2 170.9(3) . 10_556 ?
N8_4 Fe4 O4_2 99.5(3) . 10_556 ?
O1_3 Fe4 O2 80.3(3) 10_556 . ?
O1_3 Fe4 O3_2 87.0(3) 10_556 10_556 ?
O3_2 Fe4 O2 81.0(3) 10_556 . ?
O4_2 Fe4 O2 161.7(3) 10_556 . ?
O4_2 Fe4 O1_3 86.0(3) 10_556 10_556 ?
O4_2 Fe4 O3_2 86.1(3) 10_556 10_556 ?
Fe1 O1 Fe1 86.39(11) 2_665 4_565 ?
Fe1 O1 Fe1 150.9(5) 3_655 4_565 ?
Fe1 O1 Fe1 86.39(11) 2_665 3_655 ?
Fe1 O1 Fe1 86.39(11) . 4_565 ?
Fe1 O1 Fe1 86.39(11) . 3_655 ?
Fe1 O1 Fe1 150.9(5) 2_665 . ?
Fe2 O2 Fe3 153.0(5) . . ?
Fe2 O2 Fe4 87.0(3) . 10_556 ?
Fe2 O2 Fe4 87.0(3) . . ?
Fe3 O2 Fe4 86.7(3) . . ?
Fe3 O2 Fe4 86.7(3) . 10_556 ?
Fe4 O2 Fe4 152.8(5) 10_556 . ?
O2_1 S1_1 C2_1 107.6(5) . 3_655 ?
O2_1 S1_1 C6_1 109.2(5) . . ?
O3_1 S1_1 O2_1 115.7(5) . . ?
O3_1 S1_1 C2_1 107.1(6) . 3_655 ?
O3_1 S1_1 C6_1 105.9(6) . . ?
C2_1 S1_1 C6_1 111.4(6) 3_655 . ?
Fe1 O1_1 Fe1 90.0(2) . 3_655 ?
C1_1 O1_1 Fe1 134.9(8) . 3_655 ?
C1_1 O1_1 Fe1 131.5(8) . . ?
S1_1 O2_1 Fe1 123.2(5) . 3_655 ?
O1_1 C1_1 C2_1 121.8(12) . . ?
O1_1 C1_1 C6_1 118.6(12) . . ?
C2_1 C1_1 C6_1 119.5(10) . . ?
C1_1 C2_1 S1_1 124.4(8) . 4_565 ?
C3_1 C2_1 S1_1 117.3(11) . 4_565 ?
C3_1 C2_1 C1_1 118.1(13) . . ?
C2_1 C3_1 H3_1 117.4 . . ?
C2_1 C3_1 C4_1 125.2(13) . . ?
C4_1 C3_1 H3_1 117.4 . . ?
C3_1 C4_1 C7_1 122.2(8) . . ?
C5_1 C4_1 C3_1 115.6(8) . . ?
C5_1 C4_1 C7_1 122.1(8) . . ?
C4_1 C7_1 C8_1 109.5 . . ?
C4_1 C7_1 C9_1 109.5 . . ?
C4_1 C7_1 C10_1 109.5 . . ?
C8_1 C7_1 C10_1 109.3 . . ?
C9_1 C7_1 C8_1 109.5 . . ?
C9_1 C7_1 C10_1 109.4 . . ?
C7_1 C8_1 H8A_1 109.5 . . ?
C7_1 C8_1 H8B_1 109.5 . . ?
C7_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C7_1 C9_1 H9A_1 109.5 . . ?
C7_1 C9_1 H9B_1 109.5 . . ?
C7_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C7_1 C10_1 H10A_1 109.5 . . ?
C7_1 C10_1 H10B_1 109.5 . . ?
C7_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C4_1 C5_1 H5_1 117.7 . . ?
C4_1 C5_1 C6_1 124.5(12) . . ?
C6_1 C5_1 H5_1 117.7 . . ?
C1_1 C6_1 S1_1 125.0(9) . . ?
C5_1 C6_1 S1_1 118.1(11) . . ?
C5_1 C6_1 C1_1 116.7(13) . . ?
C7_4 N1_4 N2_4 104.2(9) . . ?
N1_4 N2_4 Fe1 137.4(9) . . ?
N3_4 N2_4 Fe1 114.1(7) . . ?
N3_4 N2_4 N1_4 108.2(9) . . ?
N2_4 N3_4 Fe1 112.9(7) . 3_655 ?
N2_4 N3_4 C8_4 107.4(9) . . ?
C8_4 N3_4 Fe1 138.2(9) . 3_655 ?
C9_4 N4_4 N5_4 111.5(9) . . ?
N4_4 N5_4 Fe4 141.4(8) . 3_655 ?
N4_4 N5_4 N6_4 105.1(8) . . ?
N6_4 N5_4 Fe4 113.1(6) . 3_655 ?
N5_4 N6_4 Fe2 113.1(7) . 3_655 ?
C10_4 N6_4 Fe2 140.6(7) . 3_655 ?
C10_4 N6_4 N5_4 105.9(8) . . ?
C11_4 N7_4 N8_4 103.8(9) . . ?
N7_4 N8_4 Fe4 135.3(8) . . ?
N9_4 N8_4 Fe4 111.1(7) . . ?
N9_4 N8_4 N7_4 112.1(9) . . ?
N8_4 N9_4 Fe3 117.9(8) . . ?
N8_4 N9_4 C12_4 104.7(9) . . ?
C12_4 N9_4 Fe3 137.2(8) . . ?
C2_4 C1_4 H1_4 120.0 . . ?
C2_4 C1_4 C6_4 120.0 . . ?
C6_4 C1_4 H1_4 120.0 . . ?
C1_4 C2_4 C7_4 119.9(7) . . ?
C3_4 C2_4 C1_4 120.0 . . ?
C3_4 C2_4 C7_4 120.1(7) . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C2_4 C3_4 C4_4 120.0 . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C3_4 C4_4 C5_4 120.0 . . ?
C3_4 C4_4 C9_4 121.8(6) . . ?
C5_4 C4_4 C9_4 118.1(6) . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C6_4 C5_4 C4_4 120.0 . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C1_4 C6_4 C11_4 121.4(6) . . ?
C5_4 C6_4 C1_4 120.0 . . ?
C5_4 C6_4 C11_4 118.6(6) . . ?
N1_4 C7_4 C2_4 123.3(10) . . ?
C8_4 C7_4 N1_4 111.6(9) . . ?
C8_4 C7_4 C2_4 124.7(10) . . ?
N3_4 C8_4 H8_4 125.8 . . ?
C7_4 C8_4 N3_4 108.5(10) . . ?
C7_4 C8_4 H8_4 125.8 . . ?
N4_4 C9_4 C4_4 125.5(9) . . ?
C10_4 C9_4 N4_4 103.8(11) . . ?
C10_4 C9_4 C4_4 130.6(11) . . ?
N6_4 C10_4 H10_4 123.3 . . ?
C9_4 C10_4 N6_4 113.5(11) . . ?
C9_4 C10_4 H10_4 123.3 . . ?
N7_4 C11_4 C6_4 121.3(9) . . ?
C12_4 C11_4 N7_4 107.8(12) . . ?
C12_4 C11_4 C6_4 130.8(12) . . ?
N9_4 C12_4 H12_4 124.3 . . ?
C11_4 C12_4 N9_4 111.4(12) . . ?
C11_4 C12_4 H12_4 124.3 . . ?
O2_3 S1_3 C6_3 109.5(5) . . ?
O2_3 S1_3 C6_3 109.5(5) . 10_556 ?
O3_3 S1_3 O2_3 116.2(7) . . ?
O3_3 S1_3 C6_3 108.0(5) . . ?
O3_3 S1_3 C6_3 108.0(5) . 10_556 ?
C6_3 S1_3 C6_3 105.1(7) . 10_556 ?
Fe3 O1_3 Fe4 91.2(3) . 10_556 ?
C1_3 O1_3 Fe3 134.8(7) . . ?
C1_3 O1_3 Fe4 132.3(6) . 10_556 ?
S1_3 O2_3 Fe3 123.1(6) . . ?
O1_3 C1_3 C2_3 125.4(10) . . ?
O1_3 C1_3 C6_3 122.6(9) . . ?
C6_3 C1_3 C2_3 111.9(10) . . ?
C1_3 C2_3 S2_2 121.1(9) . . ?
C3_3 C2_3 C1_3 120.6(11) . . ?
C3_3 C2_3 S2_2 118.3(8) . . ?
C2_3 C3_3 H3_3 117.0 . . ?
C4_3 C3_3 C2_3 126.1(10) . . ?
C4_3 C3_3 H3_3 117.0 . . ?
C3_3 C4_3 C7_3 123.9(8) . . ?
C3_3 C4_3 C5_3 117.7(10) . . ?
C5_3 C4_3 C7_3 118.3(8) . . ?
C4_3 C7_3 C8_3 109.4 . . ?
C4_3 C7_3 C9_3 109.5 . . ?
C4_3 C7_3 C10_3 109.5 . . ?
C9_3 C7_3 C8_3 109.4 . . ?
C10_3 C7_3 C8_3 109.5 . . ?
C10_3 C7_3 C9_3 109.6 . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C7_3 C10_3 H10A_3 109.5 . . ?
C7_3 C10_3 H10B_3 109.5 . . ?
C7_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C4_3 C5_3 H5_3 119.9 . . ?
C4_3 C5_3 C6_3 120.3(10) . . ?
C6_3 C5_3 H5_3 119.9 . . ?
C1_3 C6_3 S1_3 122.2(9) . . ?
C5_3 C6_3 S1_3 114.3(9) . . ?
C5_3 C6_3 C1_3 123.2(10) . . ?
O1_2 S1_2 C2_2 109.6(5) . . ?
O1_2 S1_2 C2_2 109.6(5) . 10_556 ?
O2_2 S1_2 O1_2 118.9(8) . . ?
O2_2 S1_2 C2_2 107.4(6) . . ?
O2_2 S1_2 C2_2 107.4(6) . 10_556 ?
C2_2 S1_2 C2_2 102.7(7) . 10_556 ?
O4_2 S2_2 C2_3 108.6(5) . . ?
O4_2 S2_2 C6_2 111.1(5) . . ?
O5_2 S2_2 C2_3 107.9(5) . . ?
O5_2 S2_2 O4_2 114.2(4) . . ?
O5_2 S2_2 C6_2 109.6(5) . . ?
C6_2 S2_2 C2_3 105.1(5) . . ?
S1_2 O1_2 Fe2 122.8(7) . . ?
Fe4 O3_2 Fe2 89.6(3) 10_556 . ?
C1_2 O3_2 Fe2 135.1(6) . . ?
C1_2 O3_2 Fe4 134.1(6) . 10_556 ?
S2_2 O4_2 Fe4 122.4(3) . 10_556 ?
O3_2 C1_2 C2_2 122.4(9) . . ?
O3_2 C1_2 C6_2 123.5(10) . . ?
C2_2 C1_2 C6_2 114.1(10) . . ?
C1_2 C2_2 S1_2 124.2(9) . . ?
C1_2 C2_2 C3_2 122.8(11) . . ?
C3_2 C2_2 S1_2 113.0(10) . . ?
C2_2 C3_2 H3_2 118.9 . . ?
C4_2 C3_2 C2_2 122.2(11) . . ?
C4_2 C3_2 H3_2 118.9 . . ?
C3_2 C4_2 C7_2 120.7(9) . . ?
C3_2 C4_2 C5_2 116.4(10) . . ?
C5_2 C4_2 C7_2 121.3(8) . . ?
C4_2 C7_2 C9_2 109.5 . . ?
C4_2 C7_2 C10_2 109.4 . . ?
C8_2 C7_2 C4_2 109.6 . . ?
C8_2 C7_2 C9_2 109.5 . . ?
C8_2 C7_2 C10_2 109.5 . . ?
C9_2 C7_2 C10_2 109.4 . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
C7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C7_2 C9_2 H9A_2 109.5 . . ?
C7_2 C9_2 H9B_2 109.5 . . ?
C7_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C7_2 C10_2 H10A_2 109.5 . . ?
C7_2 C10_2 H10B_2 109.5 . . ?
C7_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C4_2 C5_2 H5_2 120.2 . . ?
C6_2 C5_2 C4_2 119.5(10) . . ?
C6_2 C5_2 H5_2 120.2 . . ?
C1_2 C6_2 S2_2 123.0(9) . . ?
C5_2 C6_2 S2_2 113.7(8) . . ?
C5_2 C6_2 C1_2 123.1(11) . . ?

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
Fe1 O1_1 C1_1 C2_1 -12.4(17) . . . . ?
Fe1 O1_1 C1_1 C2_1 -164.5(9) 3_655 . . . ?
Fe1 O1_1 C1_1 C6_1 164.2(8) . . . . ?
Fe1 O1_1 C1_1 C6_1 12.1(17) 3_655 . . . ?
Fe1 N2_4 N3_4 Fe1 -3.8(9) . . . 3_655 ?
Fe1 N2_4 N3_4 C8_4 -172.3(6) . . . . ?
Fe1 N3_4 C8_4 C7_4 -167.6(8) 3_655 . . . ?
Fe2 N6_4 C10_4 C9_4 -170.8(9) 3_655 . . . ?
Fe2 O3_2 C1_2 C2_2 -7.2(15) . . . . ?
Fe2 O3_2 C1_2 C6_2 173.9(7) . . . . ?
Fe3 N9_4 C12_4 C11_4 169.8(9) . . . . ?
Fe3 O1_3 C1_3 C2_3 -170.9(7) . . . . ?
Fe3 O1_3 C1_3 C6_3 11.7(15) . . . . ?
Fe4 N5_4 N6_4 Fe2 1.2(9) 3_655 . . 3_655 ?
Fe4 N5_4 N6_4 C10_4 -173.1(7) 3_655 . . . ?
Fe4 N8_4 N9_4 Fe3 -3.6(10) . . . . ?
Fe4 N8_4 N9_4 C12_4 172.1(7) . . . . ?
Fe4 O1_3 C1_3 C2_3 -10.7(16) 10_556 . . . ?
Fe4 O1_3 C1_3 C6_3 171.9(7) 10_556 . . . ?
Fe4 O3_2 C1_2 C2_2 -170.3(7) 10_556 . . . ?
Fe4 O3_2 C1_2 C6_2 10.8(15) 10_556 . . . ?
S1_1 C2_1 C3_1 C4_1 -179.3(11) 4_565 . . . ?
O1_1 C1_1 C2_1 S1_1 -4.0(18) . . . 4_565 ?
O1_1 C1_1 C2_1 C3_1 -179.8(11) . . . . ?
O1_1 C1_1 C6_1 S1_1 3.4(17) . . . . ?
O1_1 C1_1 C6_1 C5_1 178.5(11) . . . . ?
O2_1 S1_1 C6_1 C1_1 -37.9(13) . . . . ?
O2_1 S1_1 C6_1 C5_1 147.1(10) . . . . ?
O3_1 S1_1 O2_1 Fe1 179.0(6) . . . 3_655 ?
O3_1 S1_1 C6_1 C1_1 -163.2(10) . . . . ?
O3_1 S1_1 C6_1 C5_1 21.8(12) . . . . ?
C1_1 C2_1 C3_1 C4_1 -3(2) . . . . ?
C2_1 S1_1 O2_1 Fe1 -61.4(7) 3_655 . . 3_655 ?
C2_1 S1_1 C6_1 C1_1 80.7(11) 3_655 . . . ?
C2_1 S1_1 C6_1 C5_1 -94.2(11) 3_655 . . . ?
C2_1 C1_1 C6_1 S1_1 -179.9(9) . . . . ?
C2_1 C1_1 C6_1 C5_1 -4.8(18) . . . . ?
C2_1 C3_1 C4_1 C7_1 -179.3(11) . . . . ?
C2_1 C3_1 C4_1 C5_1 4(2) . . . . ?
C3_1 C4_1 C7_1 C8_1 -71.6(12) . . . . ?
C3_1 C4_1 C7_1 C9_1 48.5(12) . . . . ?
C3_1 C4_1 C7_1 C10_1 168.5(12) . . . . ?
C3_1 C4_1 C5_1 C6_1 -5(2) . . . . ?
C4_1 C5_1 C6_1 S1_1 -178.6(11) . . . . ?
C4_1 C5_1 C6_1 C1_1 6(2) . . . . ?
C7_1 C4_1 C5_1 C6_1 177.9(10) . . . . ?
C5_1 C4_1 C7_1 C8_1 104.9(12) . . . . ?
C5_1 C4_1 C7_1 C9_1 -135.0(12) . . . . ?
C5_1 C4_1 C7_1 C10_1 -15.0(12) . . . . ?
C6_1 S1_1 O2_1 Fe1 59.7(8) . . . 3_655 ?
C6_1 C1_1 C2_1 S1_1 179.4(9) . . . 4_565 ?
C6_1 C1_1 C2_1 C3_1 3.6(19) . . . . ?
N1_4 N2_4 N3_4 Fe1 171.1(5) . . . 3_655 ?
N1_4 N2_4 N3_4 C8_4 2.6(11) . . . . ?
N1_4 C7_4 C8_4 N3_4 3.1(12) . . . . ?
N2_4 N1_4 C7_4 C2_4 -174.8(8) . . . . ?
N2_4 N1_4 C7_4 C8_4 -1.4(11) . . . . ?
N2_4 N3_4 C8_4 C7_4 -3.5(11) . . . . ?
N4_4 N5_4 N6_4 Fe2 175.4(7) . . . 3_655 ?
N4_4 N5_4 N6_4 C10_4 1.0(11) . . . . ?
N4_4 C9_4 C10_4 N6_4 -2.6(14) . . . . ?
N5_4 N4_4 C9_4 C4_4 -178.7(10) . . . . ?
N5_4 N4_4 C9_4 C10_4 3.2(14) . . . . ?
N5_4 N6_4 C10_4 C9_4 1.0(13) . . . . ?
N7_4 N8_4 N9_4 Fe3 -171.8(7) . . . . ?
N7_4 N8_4 N9_4 C12_4 3.9(12) . . . . ?
N7_4 C11_4 C12_4 N9_4 3.5(15) . . . . ?
N8_4 N7_4 C11_4 C6_4 179.9(9) . . . . ?
N8_4 N7_4 C11_4 C12_4 -1.0(14) . . . . ?
N8_4 N9_4 C12_4 C11_4 -4.5(14) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.0 . . . . ?
C1_4 C2_4 C7_4 N1_4 -5.9(11) . . . . ?
C1_4 C2_4 C7_4 C8_4 -178.4(8) . . . . ?
C1_4 C6_4 C11_4 N7_4 -2.0(14) . . . . ?
C1_4 C6_4 C11_4 C12_4 179.1(11) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.0 . . . . ?
C2_4 C1_4 C6_4 C11_4 -177.0(8) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.0 . . . . ?
C2_4 C3_4 C4_4 C9_4 177.1(8) . . . . ?
C2_4 C7_4 C8_4 N3_4 176.3(8) . . . . ?
C3_4 C2_4 C7_4 N1_4 173.6(7) . . . . ?
C3_4 C2_4 C7_4 C8_4 1.0(12) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.0 . . . . ?
C3_4 C4_4 C9_4 N4_4 5.3(15) . . . . ?
C3_4 C4_4 C9_4 C10_4 -177.2(10) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.0 . . . . ?
C4_4 C5_4 C6_4 C11_4 177.1(8) . . . . ?
C4_4 C9_4 C10_4 N6_4 179.5(11) . . . . ?
C5_4 C4_4 C9_4 N4_4 -177.5(10) . . . . ?
C5_4 C4_4 C9_4 C10_4 0.0(16) . . . . ?
C5_4 C6_4 C11_4 N7_4 -179.1(9) . . . . ?
C5_4 C6_4 C11_4 C12_4 2.0(17) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.0 . . . . ?
C6_4 C1_4 C2_4 C7_4 179.4(6) . . . . ?
C6_4 C11_4 C12_4 N9_4 -177.5(11) . . . . ?
C7_4 N1_4 N2_4 Fe1 172.3(8) . . . . ?
C7_4 N1_4 N2_4 N3_4 -0.8(10) . . . . ?
C7_4 C2_4 C3_4 C4_4 -179.4(6) . . . . ?
C9_4 N4_4 N5_4 Fe4 168.7(9) . . . 3_655 ?
C9_4 N4_4 N5_4 N6_4 -2.7(13) . . . . ?
C9_4 C4_4 C5_4 C6_4 -177.2(8) . . . . ?
C11_4 N7_4 N8_4 Fe4 -166.2(8) . . . . ?
C11_4 N7_4 N8_4 N9_4 -1.9(13) . . . . ?
O1_3 C1_3 C2_3 C3_3 179.1(10) . . . . ?
O1_3 C1_3 C2_3 S2_2 -1.0(15) . . . . ?
O1_3 C1_3 C6_3 S1_3 -3.5(15) . . . . ?
O1_3 C1_3 C6_3 C5_3 -177.7(10) . . . . ?
O2_3 S1_3 C6_3 C1_3 -29.9(10) . . . . ?
O2_3 S1_3 C6_3 C5_3 144.9(9) . . . . ?
O3_3 S1_3 O2_3 Fe3 180.0 . . . . ?
O3_3 S1_3 C6_3 C1_3 -157.3(9) . . . . ?
O3_3 S1_3 C6_3 C5_3 17.4(11) . . . . ?
C1_3 C2_3 C3_3 C4_3 -1(2) . . . . ?
C1_3 C2_3 S2_2 O4_2 35.8(10) . . . . ?
C1_3 C2_3 S2_2 O5_2 160.0(8) . . . . ?
C1_3 C2_3 S2_2 C6_2 -83.1(10) . . . . ?
C2_3 C1_3 C6_3 S1_3 178.8(7) . . . . ?
C2_3 C1_3 C6_3 C5_3 4.6(15) . . . . ?
C2_3 C3_3 C4_3 C7_3 -172.4(10) . . . . ?
C2_3 C3_3 C4_3 C5_3 4(2) . . . . ?
C2_3 S2_2 O4_2 Fe4 -60.6(6) . . . 10_556 ?
C2_3 S2_2 C6_2 C1_2 88.9(10) . . . . ?
C2_3 S2_2 C6_2 C5_2 -97.0(10) . . . . ?
C3_3 C2_3 S2_2 O4_2 -144.3(9) . . . . ?
C3_3 C2_3 S2_2 O5_2 -20.1(11) . . . . ?
C3_3 C2_3 S2_2 C6_2 96.8(10) . . . . ?
C3_3 C4_3 C7_3 C8_3 -6.2(14) . . . . ?
C3_3 C4_3 C7_3 C9_3 113.6(14) . . . . ?
C3_3 C4_3 C7_3 C10_3 -126.2(14) . . . . ?
C3_3 C4_3 C5_3 C6_3 -3(2) . . . . ?
C4_3 C5_3 C6_3 S1_3 -176.4(10) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.7(19) . . . . ?
C7_3 C4_3 C5_3 C6_3 174.1(10) . . . . ?
C5_3 C4_3 C7_3 C8_3 176.9(12) . . . . ?
C5_3 C4_3 C7_3 C9_3 -63.2(12) . . . . ?
C5_3 C4_3 C7_3 C10_3 56.9(12) . . . . ?
C6_3 S1_3 O2_3 Fe3 57.4(4) . . . . ?
C6_3 S1_3 O2_3 Fe3 -57.4(4) 10_556 . . . ?
C6_3 S1_3 C6_3 C1_3 87.7(10) 10_556 . . . ?
C6_3 S1_3 C6_3 C5_3 -97.6(10) 10_556 . . . ?
C6_3 C1_3 C2_3 C3_3 -3.3(15) . . . . ?
C6_3 C1_3 C2_3 S2_2 176.6(7) . . . . ?
S1_2 C2_2 C3_2 C4_2 -172.8(12) . . . . ?
S2_2 C2_3 C3_3 C4_3 179.0(11) . . . . ?
O1_2 S1_2 C2_2 C1_2 31.2(11) . . . . ?
O1_2 S1_2 C2_2 C3_2 -148.3(10) . . . . ?
O2_2 S1_2 O1_2 Fe2 180.0 . . . . ?
O2_2 S1_2 C2_2 C1_2 161.7(10) . . . . ?
O2_2 S1_2 C2_2 C3_2 -17.8(12) . . . . ?
O3_2 C1_2 C2_2 S1_2 0.2(15) . . . . ?
O3_2 C1_2 C2_2 C3_2 179.6(11) . . . . ?
O3_2 C1_2 C6_2 S2_2 -4.3(15) . . . . ?
O3_2 C1_2 C6_2 C5_2 -177.8(11) . . . . ?
O4_2 S2_2 C6_2 C1_2 -28.4(10) . . . . ?
O4_2 S2_2 C6_2 C5_2 145.8(9) . . . . ?
O5_2 S2_2 O4_2 Fe4 179.0(4) . . . 10_556 ?
O5_2 S2_2 C6_2 C1_2 -155.4(9) . . . . ?
O5_2 S2_2 C6_2 C5_2 18.7(12) . . . . ?
C1_2 C2_2 C3_2 C4_2 8(2) . . . . ?
C2_2 S1_2 O1_2 Fe2 -56.0(4) . . . . ?
C2_2 S1_2 O1_2 Fe2 56.0(4) 10_556 . . . ?
C2_2 S1_2 C2_2 C1_2 -85.3(12) 10_556 . . . ?
C2_2 S1_2 C2_2 C3_2 95.3(11) 10_556 . . . ?
C2_2 C1_2 C6_2 S2_2 176.8(8) . . . . ?
C2_2 C1_2 C6_2 C5_2 3.2(17) . . . . ?
C2_2 C3_2 C4_2 C7_2 -179.8(10) . . . . ?
C2_2 C3_2 C4_2 C5_2 -14(2) . . . . ?
C3_2 C4_2 C7_2 C8_2 168.1(13) . . . . ?
C3_2 C4_2 C7_2 C9_2 -71.8(13) . . . . ?
C3_2 C4_2 C7_2 C10_2 48.0(13) . . . . ?
C3_2 C4_2 C5_2 C6_2 15(2) . . . . ?
C4_2 C5_2 C6_2 S2_2 175.7(10) . . . . ?
C4_2 C5_2 C6_2 C1_2 -10(2) . . . . ?
C7_2 C4_2 C5_2 C6_2 -179.0(10) . . . . ?
C5_2 C4_2 C7_2 C8_2 3.1(12) . . . . ?
C5_2 C4_2 C7_2 C9_2 123.2(12) . . . . ?
C5_2 C4_2 C7_2 C10_2 -116.9(12) . . . . ?
C6_2 S2_2 O4_2 Fe4 54.5(6) . . . 10_556 ?
C6_2 C1_2 C2_2 S1_2 179.2(8) . . . . ?
C6_2 C1_2 C2_2 C3_2 -1.4(17) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 7022 electrons were
found in a volume of 24551Å³ in 1 void per unit cell.
This is consistent with the presence of
88[C3H7NO] per Asymmetric Unit
which account for 7040 electrons
per unit cell.
;
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 -0.695 -0.742 -0.687 24550.6 7021.5 '176 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT084_eric670             
;
PROBLEM: PLAT084_ALERT_3_B High wR2 Value (i.e. > 0.25)
RESPONSE: As in similar MOPs, this compound consistently deposits
as weakly diffracting crystals.
;
_vrf_THETM01_eric670             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOPs, this compound consistently deposits
as weakly diffracting crystals.
;
_vrf_PLAT242_eric670             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C7_1 Check 
RESPONSE: Severe disorder at the t-Bu moieties that cannot 
be satisfactorily modeled.
;

####################################################################### 
# 
# 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_eric676
_database_code_depnum_ccdc_archive 'CCDC 2260662'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2023-11-06 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;
_audit_creation_date             2023-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C336 H304 Co24 N72 O78 S24, 104[C3H7NO]'
_chemical_formula_sum            'C648 H1032 Co24 N176 O182 S24'
_chemical_formula_weight         16384.19
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   28.324(2)
_cell_length_b                   28.324(2)
_cell_length_c                   47.231(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     37891(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9442
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      56.04
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   0.455
_shelx_estimated_absorpt_T_min   0.200
_exptl_absorpt_coefficient_mu    5.371
_exptl_absorpt_correction_T_max  0.7510
_exptl_absorpt_correction_T_min  0.2653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1589 before and 0.0954 after correction.
The Ratio of minimum to maximum transmission is 0.3533.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             17280
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 0.00 -1.00 0.1930
-3.00 0.00 -2.00 0.1820
-2.00 1.00 -2.00 0.2350
-1.00 0.00 1.00 0.1790
0.00 1.00 -1.00 0.1770
0.00 -1.00 1.00 0.1260
0.00 0.00 1.00 0.0870
0.00 0.00 -1.00 0.0350
0.00 -1.00 -2.00 0.1050
0.00 1.00 2.00 0.1600
1.00 0.00 0.00 0.2020
1.00 0.00 -1.00 0.1580

_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.404
_exptl_crystal_size_min          0.174
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            75827
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        56.240
_diffrn_reflns_theta_max         56.240
_diffrn_reflns_theta_min         1.871
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Venture Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7224
_reflns_number_total             12313
_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       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.00025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         12313
_refine_ls_number_restraints     605
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.1160
_refine_ls_restrained_S_all      1.219
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3130
_refine_ls_wR_factor_ref         0.3541
_refine_special_details          SQUEEZE
_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. Uiso/Uaniso restraints and constraints
Uanis(O2_1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4.a Free rotating group:
 C4(C7,C8,C9,C10), C4(C7,C8,C9,C10), C4(C7,C8,C9,C10)
4.b Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C3(H3), C5(H5), C8(H8), C10(H10), C12(H12), C3(H3), C5(H5),
 C3(H3), C5(H5)
4.d Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6)
4.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.45797(5) 0.43896(5) 0.69849(2) 0.0809(6) Uani 1 1 d . . . . .
Co2 Co 0.25884(8) 0.26543(7) 0.500000 0.0798(7) Uani 1 2 d S T P . .
Co3 Co 0.38198(7) 0.18301(7) 0.500000 0.0768(7) Uani 1 2 d S T P . .
Co4 Co 0.32009(5) 0.22365(5) 0.54487(2) 0.0771(5) Uani 1 1 d . . . . .
O1 O 0.500000 0.500000 0.68619(18) 0.074(3) Uani 1 4 d S T P . .
O2 O 0.3318(3) 0.2397(3) 0.500000 0.083(2) Uani 1 2 d S T P . .
S1_2 S 0.15634(15) 0.22884(14) 0.500000 0.0838(10) Uani 1 2 d S T P . .
S2_2 S 0.27229(9) 0.15080(9) 0.41607(4) 0.0801(8) Uani 1 1 d . . . . .
O1_2 O 0.1859(3) 0.2704(3) 0.500000 0.087(3) Uani 1 2 d S T P . .
O2_2 O 0.1046(3) 0.2360(3) 0.500000 0.092(3) Uani 1 2 d S T P . .
O3_2 O 0.2518(2) 0.21188(19) 0.46928(9) 0.0707(16) Uani 1 1 d . . . . .
O4_2 O 0.3012(2) 0.1942(2) 0.41623(10) 0.0779(17) Uani 1 1 d . . . . .
O5_2 O 0.2604(2) 0.1340(2) 0.38827(10) 0.0898(19) Uani 1 1 d . . . . .
C1_2 C 0.2160(3) 0.1914(3) 0.45804(17) 0.073(2) Uani 1 1 d . . . . .
C2_2 C 0.1699(4) 0.1939(3) 0.47109(17) 0.085(3) Uani 1 1 d . . . . .
C3_2 C 0.1298(4) 0.1672(5) 0.4596(2) 0.123(4) Uani 1 1 d . . . . .
C4_2 C 0.1351(3) 0.1375(4) 0.4378(2) 0.134(5) Uani 1 1 d G . . . .
C7_2 C 0.0922(2) 0.1083(3) 0.42882(19) 0.179(6) Uani 1 1 d G . . . .
C8_2 C 0.1041(4) 0.0806(5) 0.4021(3) 0.220(9) Uani 1 1 d G . . . .
H8A_2 H 0.119155 0.101661 0.388298 0.330 Uiso 1 1 calc R U . . .
H8B_2 H 0.075078 0.067583 0.393933 0.330 Uiso 1 1 calc R U . . .
H8C_2 H 0.125752 0.054802 0.406811 0.330 Uiso 1 1 calc R U . . .
C9_2 C 0.0791(5) 0.0739(5) 0.4524(3) 0.250(9) Uani 1 1 d G . . . .
H9A_2 H 0.107838 0.062573 0.461730 0.376 Uiso 1 1 calc R U . . .
H9B_2 H 0.061903 0.046996 0.444352 0.376 Uiso 1 1 calc R U . . .
H9C_2 H 0.058995 0.089930 0.466309 0.376 Uiso 1 1 calc R U . . .
C10_2 C 0.0505(3) 0.1413(5) 0.4231(3) 0.234(9) Uani 1 1 d G . . . .
H10A_2 H 0.042985 0.159032 0.440291 0.351 Uiso 1 1 calc R U . . .
H10B_2 H 0.058872 0.163366 0.407879 0.351 Uiso 1 1 calc R U . . .
H10C_2 H 0.023012 0.122633 0.417310 0.351 Uiso 1 1 calc R U . . .
C5_2 C 0.1800(4) 0.1363(4) 0.4245(2) 0.109(3) Uani 1 1 d . . . . .
H5_2 H 0.183489 0.118371 0.407657 0.131 Uiso 1 1 calc R U . . .
C6_2 C 0.2192(3) 0.1601(3) 0.43503(16) 0.080(2) Uani 1 1 d . . . . .
N1_4 N 0.4864(3) 0.3655(3) 0.64922(14) 0.100(3) Uani 1 1 d . . . . .
N2_4 N 0.4943(3) 0.3969(3) 0.67095(12) 0.085(2) Uani 1 1 d . . . . .
N3_4 N 0.5413(3) 0.4048(3) 0.67062(12) 0.085(2) Uani 1 1 d . . . . .
N4_4 N 0.6728(3) 0.3122(3) 0.57165(14) 0.098(3) Uani 1 1 d . . . . .
N5_4 N 0.7093(3) 0.3020(3) 0.55235(14) 0.089(2) Uani 1 1 d . . . . .
N6_4 N 0.6888(3) 0.2729(3) 0.53267(15) 0.088(2) Uani 1 1 d . . . . .
N7_4 N 0.4178(3) 0.2560(3) 0.57139(15) 0.099(3) Uani 1 1 d . . . . .
N8_4 N 0.3905(3) 0.2305(3) 0.55313(13) 0.086(2) Uani 1 1 d . . . . .
N9_4 N 0.4183(3) 0.2138(3) 0.53205(13) 0.083(2) Uani 1 1 d . . . . .
C1_4 C 0.49752(16) 0.3030(2) 0.59950(9) 0.078(3) Uani 1 1 d G . . . .
H1_4 H 0.467084 0.305241 0.607831 0.094 Uiso 1 1 calc R U . . .
C2_4 C 0.5354(2) 0.3273(2) 0.61131(8) 0.079(3) Uani 1 1 d G . . . .
C3_4 C 0.57989(17) 0.3240(2) 0.59911(10) 0.086(3) Uani 1 1 d G . . . .
H3_4 H 0.605746 0.340559 0.607183 0.103 Uiso 1 1 calc R U . . .
C4_4 C 0.58661(16) 0.2964(2) 0.57510(10) 0.082(3) Uani 1 1 d G . . . .
C5_4 C 0.5488(2) 0.2721(2) 0.56329(9) 0.078(2) Uani 1 1 d G . . . .
H5_4 H 0.553366 0.253261 0.546882 0.093 Uiso 1 1 calc R U . . .
C6_4 C 0.50424(18) 0.2754(2) 0.57549(10) 0.089(3) Uani 1 1 d G . . . .
C7_4 C 0.5277(3) 0.3575(3) 0.63676(15) 0.078(3) Uani 1 1 d . . . . .
C8_4 C 0.5617(3) 0.3806(3) 0.65034(13) 0.069(2) Uani 1 1 d . . . . .
H8_4 H 0.594520 0.379791 0.646173 0.083 Uiso 1 1 calc R U . . .
C9_4 C 0.6335(4) 0.2920(4) 0.56224(16) 0.089(3) Uani 1 1 d . . . . .
C10_4 C 0.6433(3) 0.2672(3) 0.53795(16) 0.079(3) Uani 1 1 d . . . . .
H10_4 H 0.621489 0.249330 0.527032 0.095 Uiso 1 1 calc R U . . .
C11_4 C 0.4634(4) 0.2520(4) 0.56183(17) 0.089(3) Uani 1 1 d . . . . .
C12_4 C 0.4614(3) 0.2264(3) 0.53857(15) 0.076(2) Uani 1 1 d . . . . .
H12_4 H 0.488379 0.218026 0.527706 0.091 Uiso 1 1 calc R U . . .
S1_3 S 0.38992(13) 0.07426(14) 0.500000 0.0777(10) Uani 1 2 d S T P . .
O1_3 O 0.33567(19) 0.1565(2) 0.46942(9) 0.0709(16) Uani 1 1 d . . . . .
O2_3 O 0.4165(3) 0.1184(3) 0.500000 0.073(2) Uani 1 2 d S T P . .
O3_3 O 0.4166(3) 0.0319(3) 0.500000 0.089(3) Uani 1 2 d S T P . .
C1_3 C 0.3316(3) 0.1149(3) 0.45849(15) 0.070(2) Uani 1 1 d . . . . .
C2_3 C 0.3021(3) 0.1052(3) 0.43325(15) 0.076(2) Uani 1 1 d . . . . .
C3_3 C 0.2977(4) 0.0620(4) 0.42302(18) 0.096(3) Uani 1 1 d . . . . .
H3_3 H 0.278053 0.057895 0.406896 0.116 Uiso 1 1 calc R U . . .
C4_3 C 0.3193(4) 0.0225(3) 0.4339(2) 0.120(4) Uani 1 1 d G . . . .
C7_3 C 0.3150(4) -0.0272(3) 0.42174(17) 0.200(7) Uani 1 1 d G . . . .
C8_3 C 0.2848(6) -0.0257(4) 0.3949(3) 0.315(14) Uani 1 1 d G . . . .
H8A_3 H 0.299747 -0.004902 0.380977 0.473 Uiso 1 1 calc R U . . .
H8B_3 H 0.281981 -0.057566 0.387070 0.473 Uiso 1 1 calc R U . . .
H8C_3 H 0.253339 -0.013567 0.399593 0.473 Uiso 1 1 calc R U . . .
C9_3 C 0.3641(5) -0.0462(5) 0.4145(3) 0.247(9) Uani 1 1 d G . . . .
H9A_3 H 0.379092 -0.025374 0.400638 0.371 Uiso 1 1 calc R U . . .
H9B_3 H 0.383326 -0.047280 0.431767 0.371 Uiso 1 1 calc R U . . .
H9C_3 H 0.361206 -0.078030 0.406627 0.371 Uiso 1 1 calc R U . . .
C10_3 C 0.2915(6) -0.0597(4) 0.4434(3) 0.299(12) Uani 1 1 d G . . . .
H10A_3 H 0.288829 -0.091547 0.435533 0.448 Uiso 1 1 calc R U . . .
H10B_3 H 0.310744 -0.060650 0.460673 0.448 Uiso 1 1 calc R U . . .
H10C_3 H 0.260019 -0.047589 0.447969 0.448 Uiso 1 1 calc R U . . .
C5_3 C 0.3479(4) 0.0278(4) 0.4573(2) 0.103(3) Uani 1 1 d . . . . .
H5_3 H 0.364116 0.001388 0.464990 0.123 Uiso 1 1 calc R U . . .
C6_3 C 0.3530(3) 0.0739(3) 0.47009(16) 0.078(2) Uani 1 1 d . . . . .
S1_1 S 0.61357(11) 0.41821(11) 0.75098(4) 0.1029(10) Uani 1 1 d . . . . .
O1_1 O 0.5122(2) 0.4290(2) 0.72788(9) 0.094(2) Uani 1 1 d . . . . .
O2_1 O 0.6128(2) 0.4191(2) 0.71989(8) 0.0811(18) Uani 1 1 d . U . . .
O3_1 O 0.6500(3) 0.3910(3) 0.76307(12) 0.121(3) Uani 1 1 d . . . . .
C1_1 C 0.5171(4) 0.4012(4) 0.75105(15) 0.090(3) Uani 1 1 d . . . . .
C2_1 C 0.4764(4) 0.3828(4) 0.76380(15) 0.114(4) Uani 1 1 d . . . . .
C3_1 C 0.4843(5) 0.3524(4) 0.78652(18) 0.125(4) Uani 1 1 d . . . . .
H3_1 H 0.457534 0.335846 0.793532 0.150 Uiso 1 1 calc R U . . .
C5_1 C 0.5646(5) 0.3673(5) 0.78760(18) 0.140(5) Uani 1 1 d . . . . .
H5_1 H 0.594734 0.365071 0.796297 0.168 Uiso 1 1 calc R U . . .
C6_1 C 0.5602(4) 0.3942(4) 0.76317(14) 0.099(3) Uani 1 1 d . . . . .
C4_1 C 0.5267(4) 0.3435(4) 0.79997(16) 0.147(5) Uani 1 1 d G . . . .
C7_1 C 0.5301(3) 0.3131(3) 0.82648(14) 0.207(7) Uani 1 1 d G . . . .
C8_1 C 0.5070(6) 0.3390(5) 0.85122(19) 0.301(11) Uani 1 1 d G . . . .
H8A_1 H 0.509131 0.319505 0.868315 0.452 Uiso 1 1 calc R U . . .
H8B_1 H 0.523353 0.369031 0.854415 0.452 Uiso 1 1 calc R U . . .
H8C_1 H 0.473765 0.345105 0.846808 0.452 Uiso 1 1 calc R U . . .
C9_1 C 0.5045(6) 0.2661(4) 0.8215(3) 0.280(12) Uani 1 1 d G . . . .
H9A_1 H 0.506786 0.246608 0.838596 0.419 Uiso 1 1 calc R U . . .
H9B_1 H 0.471264 0.272223 0.817188 0.419 Uiso 1 1 calc R U . . .
H9C_1 H 0.519258 0.249525 0.805595 0.419 Uiso 1 1 calc R U . . .
C10_1 C 0.5820(4) 0.3035(6) 0.8333(3) 0.297(12) Uani 1 1 d G . . . .
H10A_1 H 0.584133 0.283919 0.850385 0.446 Uiso 1 1 calc R U . . .
H10B_1 H 0.596796 0.286978 0.817415 0.446 Uiso 1 1 calc R U . . .
H10C_1 H 0.598325 0.333535 0.836590 0.446 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.178(3) . ?
Co1 N2_4 2.042(7) . ?
Co1 N3_4 2.077(7) 4_565 ?
Co1 O1_1 2.089(5) . ?
Co1 O1_1 2.125(6) 4_565 ?
Co1 O2_1 2.093(5) 4_565 ?
Co2 O2 2.191(9) . ?
Co2 O1_2 2.072(10) . ?
Co2 O3_2 2.108(5) 10_556 ?
Co2 O3_2 2.108(5) . ?
Co2 N6_4 2.055(7) 4_565 ?
Co2 N6_4 2.055(7) 11_566 ?
Co3 O2 2.144(9) . ?
Co3 N9_4 2.027(7) 10_556 ?
Co3 N9_4 2.027(7) . ?
Co3 O1_3 2.091(5) 10_556 ?
Co3 O1_3 2.091(5) . ?
Co3 O2_3 2.074(9) . ?
Co4 O2 2.193(2) . ?
Co4 O3_2 2.073(6) 10_556 ?
Co4 O4_2 2.088(5) 10_556 ?
Co4 N5_4 1.999(8) 4_565 ?
Co4 N8_4 2.041(8) . ?
Co4 O1_3 2.065(6) 10_556 ?
S1_2 O1_2 1.443(9) . ?
S1_2 O2_2 1.479(9) . ?
S1_2 C2_2 1.730(9) . ?
S1_2 C2_2 1.730(9) 10_556 ?
S2_2 O4_2 1.477(6) . ?
S2_2 O5_2 1.437(5) . ?
S2_2 C6_2 1.771(9) . ?
S2_2 C2_3 1.742(9) . ?
O3_2 C1_2 1.282(9) . ?
C1_2 C2_2 1.446(12) . ?
C1_2 C6_2 1.406(11) . ?
C2_2 C3_2 1.469(14) . ?
C3_2 C4_2 1.339(13) . ?
C4_2 C7_2 1.5295 . ?
C4_2 C5_2 1.418(13) . ?
C7_2 C8_2 1.5246 . ?
C7_2 C9_2 1.5274 . ?
C7_2 C10_2 1.5298 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C5_2 H5_2 0.9500 . ?
C5_2 C6_2 1.389(13) . ?
N1_4 N2_4 1.375(9) . ?
N1_4 C7_4 1.329(11) . ?
N2_4 N3_4 1.350(10) . ?
N3_4 C8_4 1.312(10) . ?
N4_4 N5_4 1.408(10) . ?
N4_4 C9_4 1.327(11) . ?
N5_4 N6_4 1.371(10) . ?
N6_4 C10_4 1.323(10) . ?
N7_4 N8_4 1.366(9) . ?
N7_4 C11_4 1.373(11) . ?
N8_4 N9_4 1.355(9) . ?
N9_4 C12_4 1.310(10) . ?
C1_4 H1_4 0.9500 . ?
C1_4 C2_4 1.3900 . ?
C1_4 C6_4 1.3900 . ?
C2_4 C3_4 1.3900 . ?
C2_4 C7_4 1.492(9) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.3900 . ?
C4_4 C5_4 1.3900 . ?
C4_4 C9_4 1.465(10) . ?
C5_4 H5_4 0.9500 . ?
C5_4 C6_4 1.3900 . ?
C6_4 C11_4 1.480(10) . ?
C7_4 C8_4 1.329(11) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C10_4 1.374(11) . ?
C10_4 H10_4 0.9500 . ?
C11_4 C12_4 1.318(11) . ?
C12_4 H12_4 0.9500 . ?
S1_3 O2_3 1.459(8) . ?
S1_3 O3_3 1.418(9) . ?
S1_3 C6_3 1.758(8) 10_556 ?
S1_3 C6_3 1.758(8) . ?
O1_3 C1_3 1.292(9) . ?
C1_3 C2_3 1.481(11) . ?
C1_3 C6_3 1.419(11) . ?
C2_3 C3_3 1.322(12) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.375(12) . ?
C4_3 C7_3 1.5277 . ?
C4_3 C5_3 1.378(12) . ?
C7_3 C8_3 1.5280 . ?
C7_3 C9_3 1.5278 . ?
C7_3 C10_3 1.5274 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C5_3 H5_3 0.9500 . ?
C5_3 C6_3 1.446(12) . ?
S1_1 O2_1 1.469(4) . ?
S1_1 O3_1 1.409(7) . ?
S1_1 C2_1 1.759(12) 3_655 ?
S1_1 C6_1 1.756(11) . ?
O1_1 C1_1 1.355(9) . ?
C1_1 C2_1 1.402(14) . ?
C1_1 C6_1 1.363(13) . ?
C2_1 C3_1 1.395(13) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.381(14) . ?
C5_1 H5_1 0.9500 . ?
C5_1 C6_1 1.387(12) . ?
C5_1 C4_1 1.396(15) . ?
C4_1 C7_1 1.5238 . ?
C7_1 C8_1 1.5269 . ?
C7_1 C9_1 1.5315 . ?
C7_1 C10_1 1.5299 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2_4 Co1 O1 91.1(3) . . ?
N2_4 Co1 N3_4 96.8(3) . 4_565 ?
N2_4 Co1 O1_1 88.5(3) . . ?
N2_4 Co1 O1_1 172.2(3) . 4_565 ?
N2_4 Co1 O2_1 99.4(3) . 4_565 ?
N3_4 Co1 O1 90.8(3) 4_565 . ?
N3_4 Co1 O1_1 87.6(3) 4_565 4_565 ?
N3_4 Co1 O1_1 172.0(3) 4_565 . ?
N3_4 Co1 O2_1 96.5(3) 4_565 4_565 ?
O1_1 Co1 O1 83.3(2) . . ?
O1_1 Co1 O1 82.4(2) 4_565 . ?
O1_1 Co1 O1_1 86.4(3) . 4_565 ?
O1_1 Co1 O2_1 88.4(2) . 4_565 ?
O2_1 Co1 O1 166.4(3) 4_565 . ?
O2_1 Co1 O1_1 86.4(2) 4_565 4_565 ?
O1_2 Co2 O2 164.4(3) . . ?
O1_2 Co2 O3_2 87.4(3) . 10_556 ?
O1_2 Co2 O3_2 87.4(3) . . ?
O3_2 Co2 O2 81.4(2) 10_556 . ?
O3_2 Co2 O2 81.4(2) . . ?
O3_2 Co2 O3_2 87.0(3) . 10_556 ?
N6_4 Co2 O2 91.5(3) 11_566 . ?
N6_4 Co2 O2 91.5(3) 4_565 . ?
N6_4 Co2 O1_2 98.7(3) 4_565 . ?
N6_4 Co2 O1_2 98.7(3) 11_566 . ?
N6_4 Co2 O3_2 87.5(3) 4_565 10_556 ?
N6_4 Co2 O3_2 171.6(3) 11_566 10_556 ?
N6_4 Co2 O3_2 87.5(3) 11_566 . ?
N6_4 Co2 O3_2 171.6(3) 4_565 . ?
N6_4 Co2 N6_4 97.3(4) 4_565 11_566 ?
N9_4 Co3 O2 90.8(3) . . ?
N9_4 Co3 O2 90.8(3) 10_556 . ?
N9_4 Co3 N9_4 96.6(4) . 10_556 ?
N9_4 Co3 O1_3 171.4(3) . . ?
N9_4 Co3 O1_3 171.4(3) 10_556 10_556 ?
N9_4 Co3 O1_3 87.5(3) 10_556 . ?
N9_4 Co3 O1_3 87.5(3) . 10_556 ?
N9_4 Co3 O2_3 98.1(3) . . ?
N9_4 Co3 O2_3 98.1(3) 10_556 . ?
O1_3 Co3 O2 81.5(2) 10_556 . ?
O1_3 Co3 O2 81.5(2) . . ?
O1_3 Co3 O1_3 87.4(3) . 10_556 ?
O2_3 Co3 O2 166.6(3) . . ?
O2_3 Co3 O1_3 88.8(2) . 10_556 ?
O2_3 Co3 O1_3 88.8(2) . . ?
O3_2 Co4 O2 82.1(3) 10_556 . ?
O3_2 Co4 O4_2 88.8(2) 10_556 10_556 ?
O4_2 Co4 O2 166.5(3) 10_556 . ?
N5_4 Co4 O2 90.7(3) 4_565 . ?
N5_4 Co4 O3_2 88.3(3) 4_565 10_556 ?
N5_4 Co4 O4_2 99.1(3) 4_565 10_556 ?
N5_4 Co4 N8_4 97.2(3) 4_565 . ?
N5_4 Co4 O1_3 170.9(2) 4_565 10_556 ?
N8_4 Co4 O2 91.0(3) . . ?
N8_4 Co4 O3_2 171.2(2) . 10_556 ?
N8_4 Co4 O4_2 96.9(3) . 10_556 ?
N8_4 Co4 O1_3 86.6(3) . 10_556 ?
O1_3 Co4 O2 81.0(3) 10_556 . ?
O1_3 Co4 O3_2 86.9(2) 10_556 10_556 ?
O1_3 Co4 O4_2 88.6(2) 10_556 10_556 ?
Co1 O1 Co1 85.93(11) . 3_655 ?
Co1 O1 Co1 85.93(11) 2_665 4_565 ?
Co1 O1 Co1 85.93(11) 2_665 3_655 ?
Co1 O1 Co1 149.1(4) 3_655 4_565 ?
Co1 O1 Co1 149.1(4) 2_665 . ?
Co1 O1 Co1 85.93(11) . 4_565 ?
Co2 O2 Co4 85.8(2) . . ?
Co2 O2 Co4 85.8(2) . 10_556 ?
Co3 O2 Co2 150.9(4) . . ?
Co3 O2 Co4 86.8(2) . 10_556 ?
Co3 O2 Co4 86.8(2) . . ?
Co4 O2 Co4 150.3(4) 10_556 . ?
O1_2 S1_2 O2_2 117.5(6) . . ?
O1_2 S1_2 C2_2 109.7(4) . 10_556 ?
O1_2 S1_2 C2_2 109.7(4) . . ?
O2_2 S1_2 C2_2 107.4(4) . 10_556 ?
O2_2 S1_2 C2_2 107.4(4) . . ?
C2_2 S1_2 C2_2 104.3(6) . 10_556 ?
O4_2 S2_2 C6_2 110.1(4) . . ?
O4_2 S2_2 C2_3 110.3(4) . . ?
O5_2 S2_2 O4_2 114.3(3) . . ?
O5_2 S2_2 C6_2 108.1(4) . . ?
O5_2 S2_2 C2_3 107.1(4) . . ?
C2_3 S2_2 C6_2 106.6(4) . . ?
S1_2 O1_2 Co2 121.5(5) . . ?
Co4 O3_2 Co2 91.0(2) 10_556 . ?
C1_2 O3_2 Co2 133.2(6) . . ?
C1_2 O3_2 Co4 132.6(5) . 10_556 ?
S2_2 O4_2 Co4 118.6(3) . 10_556 ?
O3_2 C1_2 C2_2 121.0(8) . . ?
O3_2 C1_2 C6_2 123.8(8) . . ?
C6_2 C1_2 C2_2 114.6(9) . . ?
C1_2 C2_2 S1_2 124.4(8) . . ?
C1_2 C2_2 C3_2 121.1(8) . . ?
C3_2 C2_2 S1_2 114.5(8) . . ?
C4_2 C3_2 C2_2 121.4(10) . . ?
C3_2 C4_2 C7_2 117.6(8) . . ?
C3_2 C4_2 C5_2 117.1(8) . . ?
C5_2 C4_2 C7_2 125.3(7) . . ?
C4_2 C7_2 C10_2 109.4 . . ?
C8_2 C7_2 C4_2 109.4 . . ?
C8_2 C7_2 C9_2 109.2 . . ?
C8_2 C7_2 C10_2 109.7 . . ?
C9_2 C7_2 C4_2 109.7 . . ?
C9_2 C7_2 C10_2 109.4 . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
C7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C7_2 C9_2 H9A_2 109.5 . . ?
C7_2 C9_2 H9B_2 109.5 . . ?
C7_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C7_2 C10_2 H10A_2 109.5 . . ?
C7_2 C10_2 H10B_2 109.5 . . ?
C7_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C4_2 C5_2 H5_2 118.4 . . ?
C6_2 C5_2 C4_2 123.1(8) . . ?
C6_2 C5_2 H5_2 118.4 . . ?
C1_2 C6_2 S2_2 122.5(7) . . ?
C5_2 C6_2 S2_2 115.2(7) . . ?
C5_2 C6_2 C1_2 122.2(9) . . ?
C7_4 N1_4 N2_4 107.4(8) . . ?
N1_4 N2_4 Co1 140.5(7) . . ?
N3_4 N2_4 Co1 114.0(5) . . ?
N3_4 N2_4 N1_4 104.9(7) . . ?
N2_4 N3_4 Co1 112.3(5) . 3_655 ?
C8_4 N3_4 Co1 136.2(7) . 3_655 ?
C8_4 N3_4 N2_4 110.9(7) . . ?
C9_4 N4_4 N5_4 108.1(7) . . ?
N4_4 N5_4 Co4 139.5(6) . 3_655 ?
N6_4 N5_4 Co4 115.9(5) . 3_655 ?
N6_4 N5_4 N4_4 104.5(7) . . ?
N5_4 N6_4 Co2 111.0(6) . 3_655 ?
C10_4 N6_4 Co2 137.1(6) . 3_655 ?
C10_4 N6_4 N5_4 111.0(7) . . ?
N8_4 N7_4 C11_4 106.4(7) . . ?
N7_4 N8_4 Co4 136.4(6) . . ?
N9_4 N8_4 Co4 113.2(5) . . ?
N9_4 N8_4 N7_4 108.6(7) . . ?
N8_4 N9_4 Co3 113.8(6) . . ?
C12_4 N9_4 Co3 140.0(6) . . ?
C12_4 N9_4 N8_4 105.9(7) . . ?
C2_4 C1_4 H1_4 120.0 . . ?
C2_4 C1_4 C6_4 120.0 . . ?
C6_4 C1_4 H1_4 120.0 . . ?
C1_4 C2_4 C3_4 120.0 . . ?
C1_4 C2_4 C7_4 119.7(5) . . ?
C3_4 C2_4 C7_4 120.3(5) . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C4_4 C3_4 C2_4 120.0 . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C3_4 C4_4 C5_4 120.0 . . ?
C3_4 C4_4 C9_4 120.6(5) . . ?
C5_4 C4_4 C9_4 119.4(5) . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C6_4 C5_4 C4_4 120.0 . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C1_4 C6_4 C11_4 120.0(5) . . ?
C5_4 C6_4 C1_4 120.0 . . ?
C5_4 C6_4 C11_4 119.9(5) . . ?
N1_4 C7_4 C2_4 125.6(8) . . ?
N1_4 C7_4 C8_4 109.9(8) . . ?
C8_4 C7_4 C2_4 124.5(8) . . ?
N3_4 C8_4 C7_4 106.8(8) . . ?
N3_4 C8_4 H8_4 126.6 . . ?
C7_4 C8_4 H8_4 126.6 . . ?
N4_4 C9_4 C4_4 125.8(8) . . ?
N4_4 C9_4 C10_4 109.3(9) . . ?
C10_4 C9_4 C4_4 124.9(9) . . ?
N6_4 C10_4 C9_4 106.9(8) . . ?
N6_4 C10_4 H10_4 126.5 . . ?
C9_4 C10_4 H10_4 126.5 . . ?
N7_4 C11_4 C6_4 123.7(7) . . ?
C12_4 C11_4 N7_4 106.2(9) . . ?
C12_4 C11_4 C6_4 130.0(9) . . ?
N9_4 C12_4 C11_4 112.7(9) . . ?
N9_4 C12_4 H12_4 123.6 . . ?
C11_4 C12_4 H12_4 123.6 . . ?
O2_3 S1_3 C6_3 108.1(4) . . ?
O2_3 S1_3 C6_3 108.1(4) . 10_556 ?
O3_3 S1_3 O2_3 116.8(6) . . ?
O3_3 S1_3 C6_3 108.2(4) . 10_556 ?
O3_3 S1_3 C6_3 108.2(4) . . ?
C6_3 S1_3 C6_3 107.0(6) . 10_556 ?
Co4 O1_3 Co3 91.7(2) 10_556 . ?
C1_3 O1_3 Co3 131.3(5) . . ?
C1_3 O1_3 Co4 133.7(5) . 10_556 ?
S1_3 O2_3 Co3 120.9(5) . . ?
O1_3 C1_3 C2_3 122.7(8) . . ?
O1_3 C1_3 C6_3 123.6(7) . . ?
C6_3 C1_3 C2_3 113.6(8) . . ?
C1_3 C2_3 S2_2 120.7(7) . . ?
C3_3 C2_3 S2_2 118.0(6) . . ?
C3_3 C2_3 C1_3 121.2(8) . . ?
C2_3 C3_3 H3_3 117.5 . . ?
C2_3 C3_3 C4_3 125.0(8) . . ?
C4_3 C3_3 H3_3 117.5 . . ?
C3_3 C4_3 C7_3 125.0(7) . . ?
C3_3 C4_3 C5_3 118.3(7) . . ?
C5_3 C4_3 C7_3 116.7(7) . . ?
C4_3 C7_3 C8_3 109.3 . . ?
C4_3 C7_3 C9_3 109.5 . . ?
C9_3 C7_3 C8_3 109.6 . . ?
C10_3 C7_3 C4_3 109.8 . . ?
C10_3 C7_3 C8_3 109.2 . . ?
C10_3 C7_3 C9_3 109.5 . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C7_3 C10_3 H10A_3 109.5 . . ?
C7_3 C10_3 H10B_3 109.5 . . ?
C7_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C4_3 C5_3 H5_3 120.3 . . ?
C4_3 C5_3 C6_3 119.4(8) . . ?
C6_3 C5_3 H5_3 120.3 . . ?
C1_3 C6_3 S1_3 124.1(7) . . ?
C1_3 C6_3 C5_3 122.3(8) . . ?
C5_3 C6_3 S1_3 113.5(7) . . ?
O2_1 S1_1 C2_1 109.2(4) . 3_655 ?
O2_1 S1_1 C6_1 108.7(4) . . ?
O3_1 S1_1 O2_1 115.2(4) . . ?
O3_1 S1_1 C2_1 109.3(5) . 3_655 ?
O3_1 S1_1 C6_1 106.6(5) . . ?
C6_1 S1_1 C2_1 107.5(5) . 3_655 ?
Co1 O1_1 Co1 89.56(18) . 3_655 ?
C1_1 O1_1 Co1 133.7(6) . . ?
C1_1 O1_1 Co1 133.2(6) . 3_655 ?
S1_1 O2_1 Co1 120.2(3) . 3_655 ?
O1_1 C1_1 C2_1 118.6(9) . . ?
O1_1 C1_1 C6_1 121.1(9) . . ?
C6_1 C1_1 C2_1 120.1(8) . . ?
C1_1 C2_1 S1_1 126.9(6) . 4_565 ?
C3_1 C2_1 S1_1 116.8(9) . 4_565 ?
C3_1 C2_1 C1_1 115.4(11) . . ?
C2_1 C3_1 H3_1 116.4 . . ?
C4_1 C3_1 C2_1 127.2(11) . . ?
C4_1 C3_1 H3_1 116.4 . . ?
C6_1 C5_1 H5_1 118.5 . . ?
C6_1 C5_1 C4_1 122.9(11) . . ?
C4_1 C5_1 H5_1 118.5 . . ?
C1_1 C6_1 S1_1 125.2(7) . . ?
C1_1 C6_1 C5_1 120.7(11) . . ?
C5_1 C6_1 S1_1 114.1(9) . . ?
C3_1 C4_1 C5_1 112.9(8) . . ?
C3_1 C4_1 C7_1 122.3(7) . . ?
C5_1 C4_1 C7_1 124.7(7) . . ?
C4_1 C7_1 C8_1 109.2 . . ?
C4_1 C7_1 C9_1 109.6 . . ?
C4_1 C7_1 C10_1 109.6 . . ?
C8_1 C7_1 C9_1 109.4 . . ?
C8_1 C7_1 C10_1 109.5 . . ?
C10_1 C7_1 C9_1 109.4 . . ?
C7_1 C8_1 H8A_1 109.5 . . ?
C7_1 C8_1 H8B_1 109.5 . . ?
C7_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C7_1 C9_1 H9A_1 109.5 . . ?
C7_1 C9_1 H9B_1 109.5 . . ?
C7_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C7_1 C10_1 H10A_1 109.5 . . ?
C7_1 C10_1 H10B_1 109.5 . . ?
C7_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?

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
Co1 N2_4 N3_4 Co1 -0.2(7) . . . 3_655 ?
Co1 N2_4 N3_4 C8_4 -172.8(5) . . . . ?
Co1 N3_4 C8_4 C7_4 -168.5(6) 3_655 . . . ?
Co1 O1_1 C1_1 C2_1 -19.3(13) . . . . ?
Co1 O1_1 C1_1 C2_1 -171.2(7) 3_655 . . . ?
Co1 O1_1 C1_1 C6_1 13.8(13) 3_655 . . . ?
Co1 O1_1 C1_1 C6_1 165.8(7) . . . . ?
Co2 O3_2 C1_2 C2_2 -17.5(12) . . . . ?
Co2 O3_2 C1_2 C6_2 171.8(6) . . . . ?
Co2 N6_4 C10_4 C9_4 -169.6(7) 3_655 . . . ?
Co3 N9_4 C12_4 C11_4 170.8(8) . . . . ?
Co3 O1_3 C1_3 C2_3 -168.6(6) . . . . ?
Co3 O1_3 C1_3 C6_3 14.3(12) . . . . ?
Co4 O3_2 C1_2 C2_2 -171.1(6) 10_556 . . . ?
Co4 O3_2 C1_2 C6_2 18.1(13) 10_556 . . . ?
Co4 N5_4 N6_4 Co2 -2.2(8) 3_655 . . 3_655 ?
Co4 N5_4 N6_4 C10_4 -173.4(6) 3_655 . . . ?
Co4 N8_4 N9_4 Co3 -4.0(8) . . . . ?
Co4 N8_4 N9_4 C12_4 171.5(6) . . . . ?
Co4 O1_3 C1_3 C2_3 -15.5(12) 10_556 . . . ?
Co4 O1_3 C1_3 C6_3 167.4(6) 10_556 . . . ?
S1_2 C2_2 C3_2 C4_2 -177.8(10) . . . . ?
S2_2 C2_3 C3_3 C4_3 179.1(9) . . . . ?
O1_2 S1_2 C2_2 C1_2 29.7(9) . . . . ?
O1_2 S1_2 C2_2 C3_2 -148.1(8) . . . . ?
O2_2 S1_2 O1_2 Co2 180.0 . . . . ?
O2_2 S1_2 C2_2 C1_2 158.5(8) . . . . ?
O2_2 S1_2 C2_2 C3_2 -19.3(9) . . . . ?
O3_2 C1_2 C2_2 S1_2 7.5(13) . . . . ?
O3_2 C1_2 C2_2 C3_2 -174.8(9) . . . . ?
O3_2 C1_2 C6_2 S2_2 -8.0(13) . . . . ?
O3_2 C1_2 C6_2 C5_2 175.9(9) . . . . ?
O4_2 S2_2 C6_2 C1_2 -30.7(8) . . . . ?
O4_2 S2_2 C6_2 C5_2 145.6(7) . . . . ?
O4_2 S2_2 C2_3 C1_3 36.6(8) . . . . ?
O4_2 S2_2 C2_3 C3_3 -143.1(8) . . . . ?
O5_2 S2_2 O4_2 Co4 178.8(4) . . . 10_556 ?
O5_2 S2_2 C6_2 C1_2 -156.2(7) . . . . ?
O5_2 S2_2 C6_2 C5_2 20.1(9) . . . . ?
O5_2 S2_2 C2_3 C1_3 161.5(7) . . . . ?
O5_2 S2_2 C2_3 C3_3 -18.2(9) . . . . ?
C1_2 C2_2 C3_2 C4_2 4.4(18) . . . . ?
C2_2 S1_2 O1_2 Co2 -57.0(4) . . . . ?
C2_2 S1_2 O1_2 Co2 57.0(4) 10_556 . . . ?
C2_2 S1_2 C2_2 C1_2 -87.8(9) 10_556 . . . ?
C2_2 S1_2 C2_2 C3_2 94.4(9) 10_556 . . . ?
C2_2 C1_2 C6_2 S2_2 -179.3(6) . . . . ?
C2_2 C1_2 C6_2 C5_2 4.6(13) . . . . ?
C2_2 C3_2 C4_2 C7_2 175.1(9) . . . . ?
C2_2 C3_2 C4_2 C5_2 -6.1(19) . . . . ?
C3_2 C4_2 C7_2 C8_2 174.4(11) . . . . ?
C3_2 C4_2 C7_2 C9_2 -65.8(11) . . . . ?
C3_2 C4_2 C7_2 C10_2 54.2(11) . . . . ?
C3_2 C4_2 C5_2 C6_2 7.6(19) . . . . ?
C4_2 C5_2 C6_2 S2_2 176.6(9) . . . . ?
C4_2 C5_2 C6_2 C1_2 -7.1(17) . . . . ?
C7_2 C4_2 C5_2 C6_2 -173.8(9) . . . . ?
C5_2 C4_2 C7_2 C8_2 -4.2(12) . . . . ?
C5_2 C4_2 C7_2 C9_2 115.5(12) . . . . ?
C5_2 C4_2 C7_2 C10_2 -124.5(12) . . . . ?
C6_2 S2_2 O4_2 Co4 56.8(5) . . . 10_556 ?
C6_2 S2_2 C2_3 C1_3 -82.9(8) . . . . ?
C6_2 S2_2 C2_3 C3_3 97.3(8) . . . . ?
C6_2 C1_2 C2_2 S1_2 179.1(7) . . . . ?
C6_2 C1_2 C2_2 C3_2 -3.3(13) . . . . ?
N1_4 N2_4 N3_4 Co1 172.7(5) . . . 3_655 ?
N1_4 N2_4 N3_4 C8_4 0.1(9) . . . . ?
N1_4 C7_4 C8_4 N3_4 -2.7(10) . . . . ?
N2_4 N1_4 C7_4 C2_4 -177.1(7) . . . . ?
N2_4 N1_4 C7_4 C8_4 2.8(10) . . . . ?
N2_4 N3_4 C8_4 C7_4 1.5(9) . . . . ?
N4_4 N5_4 N6_4 Co2 174.4(5) . . . 3_655 ?
N4_4 N5_4 N6_4 C10_4 3.2(10) . . . . ?
N4_4 C9_4 C10_4 N6_4 -0.5(11) . . . . ?
N5_4 N4_4 C9_4 C4_4 -175.9(8) . . . . ?
N5_4 N4_4 C9_4 C10_4 2.5(11) . . . . ?
N5_4 N6_4 C10_4 C9_4 -1.8(11) . . . . ?
N7_4 N8_4 N9_4 Co3 -171.6(6) . . . . ?
N7_4 N8_4 N9_4 C12_4 3.9(10) . . . . ?
N7_4 C11_4 C12_4 N9_4 0.6(12) . . . . ?
N8_4 N7_4 C11_4 C6_4 178.9(8) . . . . ?
N8_4 N7_4 C11_4 C12_4 1.9(11) . . . . ?
N8_4 N9_4 C12_4 C11_4 -2.8(11) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.0 . . . . ?
C1_4 C2_4 C7_4 N1_4 -2.9(11) . . . . ?
C1_4 C2_4 C7_4 C8_4 177.1(7) . . . . ?
C1_4 C6_4 C11_4 N7_4 0.5(12) . . . . ?
C1_4 C6_4 C11_4 C12_4 176.7(9) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.0 . . . . ?
C2_4 C1_4 C6_4 C11_4 -176.0(7) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.0 . . . . ?
C2_4 C3_4 C4_4 C9_4 -179.1(6) . . . . ?
C2_4 C7_4 C8_4 N3_4 177.2(7) . . . . ?
C3_4 C2_4 C7_4 N1_4 175.9(7) . . . . ?
C3_4 C2_4 C7_4 C8_4 -4.0(11) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.0 . . . . ?
C3_4 C4_4 C9_4 N4_4 0.8(12) . . . . ?
C3_4 C4_4 C9_4 C10_4 -177.3(8) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.0 . . . . ?
C4_4 C5_4 C6_4 C11_4 176.1(7) . . . . ?
C4_4 C9_4 C10_4 N6_4 177.9(8) . . . . ?
C5_4 C4_4 C9_4 N4_4 -178.3(8) . . . . ?
C5_4 C4_4 C9_4 C10_4 3.6(12) . . . . ?
C5_4 C6_4 C11_4 N7_4 -175.6(7) . . . . ?
C5_4 C6_4 C11_4 C12_4 0.6(13) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.0 . . . . ?
C6_4 C1_4 C2_4 C7_4 178.9(6) . . . . ?
C6_4 C11_4 C12_4 N9_4 -176.2(9) . . . . ?
C7_4 N1_4 N2_4 Co1 168.0(7) . . . . ?
C7_4 N1_4 N2_4 N3_4 -1.8(9) . . . . ?
C7_4 C2_4 C3_4 C4_4 -178.9(6) . . . . ?
C9_4 N4_4 N5_4 Co4 171.8(8) . . . 3_655 ?
C9_4 N4_4 N5_4 N6_4 -3.4(10) . . . . ?
C9_4 C4_4 C5_4 C6_4 179.1(6) . . . . ?
C11_4 N7_4 N8_4 Co4 -166.9(7) . . . . ?
C11_4 N7_4 N8_4 N9_4 -3.6(10) . . . . ?
O1_3 C1_3 C2_3 S2_2 2.0(12) . . . . ?
O1_3 C1_3 C2_3 C3_3 -178.3(9) . . . . ?
O1_3 C1_3 C6_3 S1_3 -2.6(13) . . . . ?
O1_3 C1_3 C6_3 C5_3 -179.8(8) . . . . ?
O2_3 S1_3 C6_3 C1_3 -33.8(9) . . . . ?
O2_3 S1_3 C6_3 C5_3 143.6(7) . . . . ?
O3_3 S1_3 O2_3 Co3 180.0 . . . . ?
O3_3 S1_3 C6_3 C1_3 -161.1(8) . . . . ?
O3_3 S1_3 C6_3 C5_3 16.3(9) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.6(17) . . . . ?
C2_3 S2_2 O4_2 Co4 -60.6(5) . . . 10_556 ?
C2_3 S2_2 C6_2 C1_2 88.9(8) . . . . ?
C2_3 S2_2 C6_2 C5_2 -94.8(8) . . . . ?
C2_3 C1_3 C6_3 S1_3 180.0(6) . . . . ?
C2_3 C1_3 C6_3 C5_3 2.8(13) . . . . ?
C2_3 C3_3 C4_3 C7_3 -178.8(9) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.1(18) . . . . ?
C3_3 C4_3 C7_3 C8_3 2.6(12) . . . . ?
C3_3 C4_3 C7_3 C9_3 122.6(12) . . . . ?
C3_3 C4_3 C7_3 C10_3 -117.1(12) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.9(17) . . . . ?
C4_3 C5_3 C6_3 S1_3 179.1(9) . . . . ?
C4_3 C5_3 C6_3 C1_3 -3.5(16) . . . . ?
C7_3 C4_3 C5_3 C6_3 -179.1(8) . . . . ?
C5_3 C4_3 C7_3 C8_3 -176.3(10) . . . . ?
C5_3 C4_3 C7_3 C9_3 -56.3(10) . . . . ?
C5_3 C4_3 C7_3 C10_3 64.0(10) . . . . ?
C6_3 S1_3 O2_3 Co3 57.7(4) . . . . ?
C6_3 S1_3 O2_3 Co3 -57.7(4) 10_556 . . . ?
C6_3 S1_3 C6_3 C1_3 82.5(9) 10_556 . . . ?
C6_3 S1_3 C6_3 C5_3 -100.2(8) 10_556 . . . ?
C6_3 C1_3 C2_3 S2_2 179.4(6) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.8(13) . . . . ?
S1_1 C2_1 C3_1 C4_1 179.7(10) 4_565 . . . ?
O1_1 C1_1 C2_1 S1_1 7.2(15) . . . 4_565 ?
O1_1 C1_1 C2_1 C3_1 176.4(9) . . . . ?
O1_1 C1_1 C6_1 S1_1 -0.8(14) . . . . ?
O1_1 C1_1 C6_1 C5_1 177.2(10) . . . . ?
O2_1 S1_1 C6_1 C1_1 -36.6(10) . . . . ?
O2_1 S1_1 C6_1 C5_1 145.3(8) . . . . ?
O3_1 S1_1 O2_1 Co1 -179.8(4) . . . 3_655 ?
O3_1 S1_1 C6_1 C1_1 -161.3(8) . . . . ?
O3_1 S1_1 C6_1 C5_1 20.6(10) . . . . ?
C1_1 C2_1 C3_1 C4_1 9.3(18) . . . . ?
C2_1 S1_1 O2_1 Co1 -56.4(6) 3_655 . . 3_655 ?
C2_1 S1_1 C6_1 C1_1 81.6(9) 3_655 . . . ?
C2_1 S1_1 C6_1 C5_1 -96.5(9) 3_655 . . . ?
C2_1 C1_1 C6_1 S1_1 -175.6(8) . . . . ?
C2_1 C1_1 C6_1 C5_1 2.3(16) . . . . ?
C2_1 C3_1 C4_1 C5_1 -2.9(19) . . . . ?
C2_1 C3_1 C4_1 C7_1 173.9(10) . . . . ?
C3_1 C4_1 C7_1 C8_1 -69.2(11) . . . . ?
C3_1 C4_1 C7_1 C9_1 50.7(11) . . . . ?
C3_1 C4_1 C7_1 C10_1 170.8(11) . . . . ?
C5_1 C4_1 C7_1 C8_1 107.2(12) . . . . ?
C5_1 C4_1 C7_1 C9_1 -132.9(12) . . . . ?
C5_1 C4_1 C7_1 C10_1 -12.8(12) . . . . ?
C6_1 S1_1 O2_1 Co1 60.6(6) . . . 3_655 ?
C6_1 C1_1 C2_1 S1_1 -177.8(8) . . . 4_565 ?
C6_1 C1_1 C2_1 C3_1 -8.6(15) . . . . ?
C6_1 C5_1 C4_1 C3_1 -4.4(19) . . . . ?
C6_1 C5_1 C4_1 C7_1 178.9(9) . . . . ?
C4_1 C5_1 C6_1 S1_1 -177.1(10) . . . . ?
C4_1 C5_1 C6_1 C1_1 4.7(19) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 8555 electrons were
found in a volume of 23998Å³ in 1 void per unit cell.
This is consistent with the presence of
104[C3H7NO] per Asymmetric Unit
which account for 8320 electrons
per unit cell.
;
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 -0.189 -0.519 -0.101 23998.1 8555.0 '208 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT084_eric676             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................
0.36 Report
RESPONSE: Fobs > Fcalc suggests the data crystal was nonsingular
however the data herein represent the best of several trials.
;
_vrf_THETM01_eric676             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOPs, this compound consistently deposits
as weakly diffracting crystals.
;

_vrf_PLAT213_eric676             
;
PROBLEM: Atom C9_1            has ADP max/min Ratio .....        4.1 prolat
RESPONSE: Severe disorder at the t-Bu moieties that cannot 
be satisfactorily modeled.
;

####################################################################### 
# 
# 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_eric684
_database_code_depnum_ccdc_archive 'CCDC 2260663'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2023-11-06 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;
_audit_creation_date             2023-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C240 H228 Co16 N48 O52 S16, 2(C3 H7 N O), 28[C3H7NO], 6[CH3OH]'
_chemical_formula_sum            'C336 H462 Co16 N78 O88 S16'
_chemical_formula_weight         8457.65
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   12.3693(10)
_cell_length_b                   27.890(2)
_cell_length_c                   31.192(2)
_cell_angle_alpha                104.673(4)
_cell_angle_beta                 97.371(4)
_cell_angle_gamma                98.450(5)
_cell_volume                     10141.4(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9570
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.81
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.271
_exptl_absorpt_coefficient_mu    6.436
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.4687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1490 before and 0.1035 after correction.
The Ratio of minimum to maximum transmission is 0.6249.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4416
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 3.00 2.00 0.0530
-1.00 -1.00 0.00 0.1180
-1.00 0.00 2.00 0.0800
-1.00 3.00 0.00 0.0730
0.00 3.00 1.00 0.0820
0.00 -3.00 -1.00 0.1110
0.00 0.00 1.00 0.0200
0.00 0.00 -1.00 0.0200
0.00 -1.00 1.00 0.0990
1.00 3.00 -1.00 0.0660
1.00 -1.00 0.00 0.0480
2.00 3.00 1.00 0.0500
3.00 1.00 3.00 0.0530

_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_av_unetI/netI     0.1128
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            79460
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        49.999
_diffrn_reflns_theta_max         49.999
_diffrn_reflns_theta_min         1.486
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Venture Photon'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12621
_reflns_number_total             20236
_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       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.00026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1697
_refine_ls_number_reflns         20236
_refine_ls_number_restraints     2295
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.1014
_refine_ls_restrained_S_all      0.992
_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)+(0.1677P)²+50.6543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2713
_refine_ls_wR_factor_ref         0.3079
_refine_special_details          SQUEEZE
_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. Restrained distances
 C9_10-C9_10$1
 -2.7 with sigma of 0.002
 C7_10-C8_10 = C7_10-C9_10 = C7_10-C10_10
 1.534 with sigma of 0.011
 H1-O1
 0.98 with sigma of 0.02
 H2-O2
 0.98 with sigma of 0.02
 C7_10-C8_10 \\sim C7_10-C9_10 \\sim C7_10-C10_10
 with sigma of 0.02
 C8_10-C9_10 \\sim C9_10-C10_10 \\sim C10_10-C8_10
 with sigma of 0.02
 C7_10-C8A_10 \\sim C7_10-C9A_10 \\sim C7_10-C10A_10
 with sigma of 0.02
 C8A_10-C9A_10 \\sim C9A_10-C10A_10 \\sim C10A_10-C8A_10
 with sigma of 0.02
 C7_8-C8_8 \\sim C7_8-C9_8 \\sim C7_8-C10_8
 with sigma of 0.02
 C8_8-C9_8 \\sim C9_8-C10_8 \\sim C10_8-C8_8
 with sigma of 0.02
 O2-Co5 \\sim O2-Co6 \\sim O2-Co7 \\sim O2-Co8
 with sigma of 0.02
 H1-Co1 \\sim H1-Co2 \\sim H1-Co3 \\sim H1-Co4
 with sigma of 0.02
 H2-Co5 \\sim H2-Co6 \\sim H2-Co7 \\sim H2-Co8
 with sigma of 0.02
3. Restrained planarity
 C1_10, C2_10, C3_10, C4_10, C5_10, C6_10, C7_10
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O1_10 \\sim O2_10 \\sim O3_10 \\sim S1_10 \\sim C1_10 \\sim C2_10 \\sim C3_10
\\sim C4_10 \\sim C5_10 \\sim C6_10 \\sim C7_10 \\sim C8_10 \\sim C9_10 \\sim
C10_10: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
within 2A
O1_8 \\sim O2_8 \\sim O3_8 \\sim S1_8 \\sim C1_8 \\sim C2_8 \\sim C3_8 \\sim
C4_8 \\sim C5_8 \\sim C6_8 \\sim C7_8 \\sim C8_8 \\sim C9_8 \\sim C10_8: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
N1_6 \\sim N2_6 \\sim N3_6 \\sim N4_6 \\sim N5_6 \\sim N6_6 \\sim C1_6 \\sim
C2_6 \\sim C3_6 \\sim C4_6 \\sim C5_6 \\sim C6_6 \\sim C7_6 \\sim C8_6 \\sim
C9_6 \\sim C10_6: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(C9_10) = Uanis(C9A_10)
Uanis(C10_10) = Uanis(C10A_10)
Uanis(C8_10) = Uanis(C8A_10)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 O1_10, O2_10, O3_10, S1_10, C1_10, C2_10, C3_10, C4_10, C5_10, C6_10, C7_10,
 C8_10, C9_10, C10_10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O1_8, O2_8, O3_8, S1_8, C1_8, C2_8, C3_8, C4_8, C5_8, C6_8, C7_8, C8_8, C9_8,
 C10_8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N1_6, N2_6, N3_6, N4_6, N5_6, N6_6, C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6,
 C8_6, C9_6, C10_6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
7.a Free rotating group:
 C4(C7,C8,C9,C10), C4(C7,C8,C9,C10)
7.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C8A(H8AA,H8AB,
 H8AC)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C3(H3), C5(H5), C3(H3), C5(H5), C3(H3), C5(H5), C1(H1),
 C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C1(H1), C3(H3), C5(H5), C6(H6),
 C7(H7), C10(H10), C3(H3), C5(H5), C3(H3), C5(H5), C3(H3), C5(H5), C1(H1),
 C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C1(H1), C3(H3), C5(H5), C6(H6),
 C7(H7), C10(H10), C1(H1), C3(H3), C5(H5)
7.d Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8), C3(C4,C5,C6,C7,C8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.27073(17) 0.84486(7) 0.73267(6) 0.0489(6) Uani 1 1 d D . . . .
Co2 Co 0.07214(17) 0.80205(7) 0.66096(6) 0.0491(6) Uani 1 1 d D . . . .
Co3 Co 0.19310(17) 0.72602(7) 0.61243(6) 0.0502(6) Uani 1 1 d D . . . .
Co4 Co 0.38967(17) 0.76579(6) 0.68716(6) 0.0459(6) Uani 1 1 d D . . . .
Co5 Co 0.25950(17) 0.69340(7) 0.28649(6) 0.0464(6) Uani 1 1 d D . . . .
Co6 Co 0.14986(17) 0.75617(7) 0.23485(6) 0.0476(6) Uani 1 1 d D . . . .
Co7 Co 0.36570(18) 0.78372(6) 0.20661(6) 0.0492(6) Uani 1 1 d D . . . .
Co8 Co 0.47482(17) 0.72228(6) 0.25904(6) 0.0467(6) Uani 1 1 d D . . . .
O1 O 0.2494(7) 0.7977(3) 0.6655(2) 0.049(2) Uani 1 1 d D . . . .
O2 O 0.3236(6) 0.7551(2) 0.2608(2) 0.049(2) Uani 1 1 d D . . . .
H1 H 0.2769(12) 0.8199(7) 0.6480(5) 0.30(15) Uiso 1 1 d D . . . .
H2 H 0.3428(11) 0.7837(7) 0.2877(6) 0.02(3) Uiso 1 1 d D . . . .
S1_1 S 0.2253(3) 0.84052(11) 0.82739(10) 0.0507(9) Uani 1 1 d . . . . .
O1_1 O 0.3241(7) 0.7809(3) 0.7457(2) 0.051(2) Uani 1 1 d . . . . .
O2_1 O 0.2693(6) 0.8738(3) 0.8009(2) 0.044(2) Uani 1 1 d . . . . .
O3_1 O 0.2329(7) 0.8647(3) 0.8746(2) 0.056(2) Uani 1 1 d . . . . .
C1_1 C 0.3390(10) 0.7690(4) 0.7824(4) 0.047(3) Uani 1 1 d . . . . .
C2_1 C 0.3964(10) 0.7287(4) 0.7880(4) 0.045(3) Uani 1 1 d . . . . .
C3_1 C 0.4179(11) 0.7164(4) 0.8277(4) 0.058(4) Uani 1 1 d . . . . .
H3_1 H 0.459219 0.690340 0.828235 0.069 Uiso 1 1 calc R U . . .
C4_1 C 0.3834(13) 0.7394(5) 0.8669(4) 0.060(4) Uani 1 1 d . . . . .
C5_1 C 0.3224(13) 0.7760(6) 0.8645(5) 0.074(4) Uani 1 1 d . . . . .
H5_1 H 0.292905 0.791435 0.890129 0.089 Uiso 1 1 calc R U . . .
C6_1 C 0.3014(11) 0.7920(4) 0.8237(4) 0.047(3) Uani 1 1 d . . . . .
C7_1 C 0.4116(15) 0.7261(6) 0.9109(5) 0.074(4) Uani 1 1 d . . . . .
C8_1 C 0.5328(16) 0.7243(7) 0.9208(6) 0.110(6) Uani 1 1 d . . . . .
H8A_1 H 0.554995 0.704081 0.893972 0.165 Uiso 1 1 calc R U . . .
H8B_1 H 0.576342 0.758653 0.929370 0.165 Uiso 1 1 calc R U . . .
H8C_1 H 0.546169 0.709049 0.945601 0.165 Uiso 1 1 calc R U . . .
C9_1 C 0.3506(16) 0.6719(6) 0.9036(6) 0.115(7) Uani 1 1 d . . . . .
H9A_1 H 0.377528 0.649024 0.879749 0.173 Uiso 1 1 calc R U . . .
H9B_1 H 0.364427 0.662134 0.931602 0.173 Uiso 1 1 calc R U . . .
H9C_1 H 0.270707 0.670017 0.894955 0.173 Uiso 1 1 calc R U . . .
C10_1 C 0.363(2) 0.7540(9) 0.9461(5) 0.196(14) Uani 1 1 d . . . . .
H10A_1 H 0.284473 0.752040 0.935178 0.294 Uiso 1 1 calc R U . . .
H10B_1 H 0.371115 0.739731 0.971758 0.294 Uiso 1 1 calc R U . . .
H10C_1 H 0.401288 0.789335 0.955527 0.294 Uiso 1 1 calc R U . . .
S1_2 S -0.1444(3) 0.76171(11) 0.68936(10) 0.0511(9) Uani 1 1 d . . . . .
O1_2 O 0.1086(7) 0.8055(3) 0.7285(2) 0.047(2) Uani 1 1 d . . . . .
O2_2 O -0.0977(7) 0.7946(3) 0.6644(3) 0.052(2) Uani 1 1 d . . . . .
O3_2 O -0.2612(7) 0.7591(3) 0.6901(3) 0.056(2) Uani 1 1 d . . . . .
C1_2 C 0.0458(12) 0.8002(4) 0.7574(4) 0.048(3) Uani 1 1 d . . . . .
C2_2 C 0.0864(11) 0.8142(4) 0.8046(4) 0.052(4) Uani 1 1 d . . . . .
C3_2 C 0.0176(14) 0.8067(5) 0.8357(4) 0.070(4) Uani 1 1 d . . . . .
H3_2 H 0.049819 0.813824 0.866545 0.084 Uiso 1 1 calc R U . . .
C5_2 C -0.1345(13) 0.7743(5) 0.7771(4) 0.068(4) Uani 1 1 d . . . . .
H5_2 H -0.210026 0.758223 0.766837 0.082 Uiso 1 1 calc R U . . .
C6_2 C -0.0726(11) 0.7810(4) 0.7458(3) 0.042(3) Uani 1 1 d . . . . .
C4_2 C -0.0964(11) 0.7890(5) 0.8229(3) 0.081(5) Uani 1 1 d G . . . .
C7_2 C -0.1736(9) 0.7784(4) 0.8556(3) 0.134(9) Uani 1 1 d G . . . .
C8_2 C -0.2066(15) 0.7211(4) 0.8478(5) 0.202(14) Uani 1 1 d G . . . .
H8A_2 H -0.245141 0.705514 0.816748 0.303 Uiso 1 1 calc R U . . .
H8B_2 H -0.139731 0.706861 0.852919 0.303 Uiso 1 1 calc R U . . .
H8C_2 H -0.255796 0.714285 0.868643 0.303 Uiso 1 1 calc R U . . .
C9_2 C -0.1131(13) 0.8029(7) 0.9043(3) 0.183(12) Uani 1 1 d G . . . .
H9A_2 H -0.046247 0.788676 0.909496 0.275 Uiso 1 1 calc R U . . .
H9B_2 H -0.092138 0.839376 0.909298 0.275 Uiso 1 1 calc R U . . .
H9C_2 H -0.162306 0.796126 0.925215 0.275 Uiso 1 1 calc R U . . .
C10_2 C -0.2785(11) 0.8007(7) 0.8476(6) 0.164(10) Uani 1 1 d G . . . .
H10A_2 H -0.317165 0.785102 0.816551 0.246 Uiso 1 1 calc R U . . .
H10B_2 H -0.327737 0.793944 0.868460 0.246 Uiso 1 1 calc R U . . .
H10C_2 H -0.257569 0.837194 0.852543 0.246 Uiso 1 1 calc R U . . .
S1_3 S 0.0808(3) 0.61535(11) 0.60238(11) 0.0554(9) Uani 1 1 d . . . . .
O1_3 O 0.0543(7) 0.7244(3) 0.6455(3) 0.056(2) Uani 1 1 d . . . . .
O2_3 O 0.1280(6) 0.6509(3) 0.5792(2) 0.049(2) Uani 1 1 d . . . . .
O3_3 O 0.0374(8) 0.5635(3) 0.5752(3) 0.070(3) Uani 1 1 d . . . . .
C1_3 C -0.0288(12) 0.6892(4) 0.6450(4) 0.046(3) Uani 1 1 d . . . . .
C2_3 C -0.1267(12) 0.6992(4) 0.6648(4) 0.055(4) Uani 1 1 d . . . . .
C3_3 C -0.2092(11) 0.6615(5) 0.6666(4) 0.057(4) Uani 1 1 d . . . . .
H3_3 H -0.269563 0.670681 0.680749 0.069 Uiso 1 1 calc R U . . .
C4_3 C -0.2091(13) 0.6104(5) 0.6487(5) 0.071(4) Uani 1 1 d . . . . .
C5_3 C -0.1156(13) 0.6002(5) 0.6277(4) 0.068(4) Uani 1 1 d . . . . .
H5_3 H -0.113118 0.566020 0.613453 0.082 Uiso 1 1 calc R U . . .
C6_3 C -0.0291(11) 0.6368(5) 0.6267(4) 0.056(4) Uani 1 1 d . . . . .
C7_3 C -0.3026(15) 0.5670(5) 0.6483(5) 0.085(5) Uani 1 1 d . . . . .
C8_3 C -0.3946(16) 0.5861(6) 0.6664(7) 0.135(9) Uani 1 1 d . . . . .
H8A_3 H -0.368201 0.608361 0.696875 0.202 Uiso 1 1 calc R U . . .
H8B_3 H -0.427338 0.605022 0.647196 0.202 Uiso 1 1 calc R U . . .
H8C_3 H -0.450818 0.557800 0.667239 0.202 Uiso 1 1 calc R U . . .
C9_3 C -0.2538(18) 0.5381(7) 0.6818(7) 0.140(8) Uani 1 1 d . . . . .
H9A_3 H -0.190644 0.524239 0.671222 0.209 Uiso 1 1 calc R U . . .
H9B_3 H -0.229237 0.561694 0.711923 0.209 Uiso 1 1 calc R U . . .
H9C_3 H -0.311401 0.510610 0.683143 0.209 Uiso 1 1 calc R U . . .
C10_3 C -0.3397(14) 0.5329(6) 0.6019(5) 0.101(6) Uani 1 1 d . . . . .
H10A_3 H -0.276033 0.520479 0.590347 0.152 Uiso 1 1 calc R U . . .
H10B_3 H -0.395545 0.504337 0.602376 0.152 Uiso 1 1 calc R U . . .
H10C_3 H -0.372065 0.551560 0.582333 0.152 Uiso 1 1 calc R U . . .
S1_4 S 0.4492(3) 0.69268(11) 0.74182(9) 0.0446(8) Uani 1 1 d . . . . .
O1_4 O 0.2752(7) 0.6994(3) 0.6627(2) 0.046(2) Uani 1 1 d . . . . .
O2_4 O 0.4935(6) 0.7247(2) 0.7157(2) 0.041(2) Uani 1 1 d . . . . .
O3_4 O 0.5271(6) 0.6665(3) 0.7603(3) 0.050(2) Uani 1 1 d . . . . .
C1_4 C 0.2639(11) 0.6557(5) 0.6711(4) 0.055(4) Uani 1 1 d . . . . .
C2_4 C 0.1836(10) 0.6131(5) 0.6467(4) 0.054(4) Uani 1 1 d . . . . .
C3_4 C 0.1733(12) 0.5676(5) 0.6572(5) 0.073(5) Uani 1 1 d . . . . .
H3_4 H 0.111430 0.541727 0.641920 0.087 Uiso 1 1 calc R U . . .
C5_4 C 0.3293(12) 0.5995(5) 0.7158(5) 0.065(4) Uani 1 1 d . . . . .
H5_4 H 0.377211 0.596118 0.740785 0.078 Uiso 1 1 calc R U . . .
C6_4 C 0.3389(10) 0.6452(4) 0.7062(4) 0.046(3) Uani 1 1 d . . . . .
C4_4 C 0.2505(10) 0.5581(3) 0.6895(4) 0.077(5) Uani 1 1 d G . . . .
C7_4 C 0.2410(8) 0.5043(3) 0.6947(3) 0.119(7) Uani 1 1 d G . . . .
C8_4 C 0.2459(15) 0.4674(4) 0.6493(4) 0.171(11) Uani 1 1 d G . . . .
H8A_4 H 0.239861 0.433129 0.652569 0.256 Uiso 1 1 calc R U . . .
H8B_4 H 0.184395 0.468508 0.626611 0.256 Uiso 1 1 calc R U . . .
H8C_4 H 0.316533 0.477088 0.639852 0.256 Uiso 1 1 calc R U . . .
C9_4 C 0.3376(9) 0.5026(4) 0.7303(5) 0.128(8) Uani 1 1 d G . . . .
H9A_4 H 0.331590 0.468326 0.733569 0.192 Uiso 1 1 calc R U . . .
H9B_4 H 0.408250 0.512275 0.720834 0.192 Uiso 1 1 calc R U . . .
H9C_4 H 0.334530 0.526125 0.759186 0.192 Uiso 1 1 calc R U . . .
C10_4 C 0.1302(9) 0.4891(5) 0.7096(5) 0.132(8) Uani 1 1 d G . . . .
H10A_4 H 0.124206 0.454859 0.712821 0.199 Uiso 1 1 calc R U . . .
H10B_4 H 0.127181 0.512656 0.738453 0.199 Uiso 1 1 calc R U . . .
H10C_4 H 0.068650 0.490234 0.686885 0.199 Uiso 1 1 calc R U . . .
N1_5 N 0.4308(10) 0.7503(3) 0.6241(3) 0.055(3) Uani 1 1 d . . . . .
N2_5 N 0.3439(9) 0.7341(3) 0.5909(3) 0.046(3) Uani 1 1 d . . . . .
N3_5 N 0.3765(10) 0.7316(4) 0.5521(3) 0.056(3) Uani 1 1 d . . . . .
N4_5 N 0.3898(10) 0.7123(3) 0.3390(3) 0.052(3) Uani 1 1 d . . . . .
N5_5 N 0.4894(10) 0.7276(3) 0.3261(3) 0.053(3) Uani 1 1 d . . . . .
N6_5 N 0.5676(10) 0.7422(4) 0.3642(4) 0.068(3) Uani 1 1 d . . . . .
C1_5 C 0.5213(11) 0.7567(4) 0.6038(4) 0.053(3) Uani 1 1 d . . . . .
H1_5 H 0.596062 0.767294 0.619011 0.064 Uiso 1 1 calc R U . . .
C2_5 C 0.4884(13) 0.7458(5) 0.5594(4) 0.054(4) Uani 1 1 d . . . . .
C3_5 C 0.5027(11) 0.7417(4) 0.4800(4) 0.050(3) Uani 1 1 d . . . . .
H3_5 H 0.424104 0.733214 0.472180 0.060 Uiso 1 1 calc R U . . .
C4_5 C 0.5537(13) 0.7493(5) 0.5245(4) 0.064(4) Uani 1 1 d . . . . .
C5_5 C 0.6704(14) 0.7639(7) 0.5345(4) 0.092(6) Uani 1 1 d . . . . .
H5_5 H 0.706401 0.770775 0.564773 0.110 Uiso 1 1 calc R U . . .
C6_5 C 0.7331(14) 0.7685(8) 0.5028(5) 0.110(7) Uani 1 1 d . . . . .
H6_5 H 0.811499 0.778367 0.510600 0.132 Uiso 1 1 calc R U . . .
C7_5 C 0.6800(14) 0.7586(6) 0.4586(4) 0.082(5) Uani 1 1 d . . . . .
H7_5 H 0.723482 0.760120 0.435788 0.098 Uiso 1 1 calc R U . . .
C8_5 C 0.5672(12) 0.7466(5) 0.4469(4) 0.058(4) Uani 1 1 d . . . . .
C9_5 C 0.5146(12) 0.7348(5) 0.4006(4) 0.052(4) Uani 1 1 d . . . . .
C10_5 C 0.4068(10) 0.7174(4) 0.3829(3) 0.038(3) Uani 1 1 d . . . . .
H10_5 H 0.350555 0.709757 0.399495 0.046 Uiso 1 1 calc R U . . .
N1_6 N 0.1131(9) 0.7660(4) 0.2989(3) 0.0584(14) Uani 1 1 d . U . . .
N2_6 N 0.1608(9) 0.7370(4) 0.3211(3) 0.0581(14) Uani 1 1 d . U . . .
N3_6 N 0.1397(9) 0.7485(4) 0.3629(3) 0.0592(14) Uani 1 1 d . U . . .
N4_6 N 0.1056(9) 0.7637(4) 0.5282(3) 0.0624(14) Uani 1 1 d . U . . .
N5_6 N 0.1103(9) 0.7605(4) 0.5711(3) 0.0622(15) Uani 1 1 d . U . . .
N6_6 N 0.0539(9) 0.7953(4) 0.5938(3) 0.0617(15) Uani 1 1 d . U . . .
C1_6 C 0.0582(11) 0.7951(5) 0.3254(4) 0.0582(14) Uani 1 1 d . U . . .
H1_6 H 0.016854 0.818726 0.317616 0.070 Uiso 1 1 calc R U . . .
C2_6 C 0.0730(12) 0.7844(5) 0.3663(4) 0.0592(13) Uani 1 1 d . U . . .
C3_6 C 0.0561(7) 0.7932(3) 0.4447(3) 0.0613(13) Uani 1 1 d G U . . .
H3_6 H 0.097817 0.767115 0.444395 0.074 Uiso 1 1 calc R U . . .
C4_6 C 0.0333(7) 0.8090(3) 0.4062(2) 0.0609(13) Uani 1 1 d G U . . .
C5_6 C -0.0277(8) 0.8472(3) 0.4067(2) 0.0638(14) Uani 1 1 d G U . . .
H5_6 H -0.043255 0.858020 0.380405 0.077 Uiso 1 1 calc R U . . .
C6_6 C -0.0660(7) 0.8694(3) 0.4455(3) 0.0649(15) Uani 1 1 d G U . . .
H6_6 H -0.107747 0.895459 0.445841 0.078 Uiso 1 1 calc R U . . .
C7_6 C -0.0433(7) 0.8535(3) 0.4840(2) 0.0639(14) Uani 1 1 d G U . . .
H7_6 H -0.069458 0.868726 0.510555 0.077 Uiso 1 1 calc R U . . .
C8_6 C 0.0178(7) 0.8154(3) 0.4836(2) 0.0620(13) Uani 1 1 d G U . . .
C9_6 C 0.0444(12) 0.8009(5) 0.5259(4) 0.0618(13) Uani 1 1 d . U . . .
C10_6 C 0.0148(11) 0.8198(5) 0.5654(4) 0.0612(15) Uani 1 1 d . U . . .
H10_6 H -0.026605 0.846024 0.572106 0.073 Uiso 1 1 calc R U . . .
S1_7 S 0.1645(3) 0.57843(11) 0.25452(10) 0.0478(9) Uani 1 1 d . . . . .
O1_7 O 0.3643(7) 0.6562(3) 0.2466(2) 0.048(2) Uani 1 1 d . . . . .
O2_7 O 0.1933(7) 0.6233(3) 0.2938(2) 0.053(2) Uani 1 1 d . . . . .
O3_7 O 0.1173(7) 0.5323(3) 0.2633(3) 0.053(2) Uani 1 1 d . . . . .
C1_7 C 0.3652(11) 0.6074(4) 0.2285(3) 0.041(3) Uani 1 1 d . . . . .
C2_7 C 0.4530(12) 0.5927(4) 0.2064(4) 0.056(4) Uani 1 1 d . . . . .
C3_7 C 0.4544(11) 0.5403(4) 0.1862(4) 0.049(3) Uani 1 1 d . . . . .
H3_7 H 0.514882 0.531284 0.172038 0.058 Uiso 1 1 calc R U . . .
C4_7 C 0.3682(12) 0.5025(4) 0.1873(4) 0.051(3) Uani 1 1 d . . . . .
C5_7 C 0.2814(10) 0.5164(4) 0.2084(3) 0.039(3) Uani 1 1 d . . . . .
H5_7 H 0.220680 0.491419 0.208802 0.046 Uiso 1 1 calc R U . . .
C6_7 C 0.2832(11) 0.5667(4) 0.2289(4) 0.045(3) Uani 1 1 d . . . . .
C7_7 C 0.3678(12) 0.4465(4) 0.1650(4) 0.060(4) Uani 1 1 d . . . . .
C8_7 C 0.4788(14) 0.4399(5) 0.1454(6) 0.099(6) Uani 1 1 d . . . . .
H8A_7 H 0.485054 0.458402 0.122690 0.149 Uiso 1 1 calc R U . . .
H8B_7 H 0.542751 0.453165 0.169809 0.149 Uiso 1 1 calc R U . . .
H8C_7 H 0.476951 0.404013 0.131524 0.149 Uiso 1 1 calc R U . . .
C9_7 C 0.2682(14) 0.4262(5) 0.1272(5) 0.100(6) Uani 1 1 d . . . . .
H9A_7 H 0.273613 0.445263 0.104877 0.150 Uiso 1 1 calc R U . . .
H9B_7 H 0.266823 0.390496 0.112825 0.150 Uiso 1 1 calc R U . . .
H9C_7 H 0.199859 0.429769 0.139529 0.150 Uiso 1 1 calc R U . . .
C10_7 C 0.3608(14) 0.4176(5) 0.1998(5) 0.084(5) Uani 1 1 d . . . . .
H10A_7 H 0.425396 0.430989 0.223975 0.126 Uiso 1 1 calc R U . . .
H10B_7 H 0.292802 0.421085 0.212381 0.126 Uiso 1 1 calc R U . . .
H10C_7 H 0.359765 0.381812 0.185677 0.126 Uiso 1 1 calc R U . . .
S1_8 S -0.0416(3) 0.69399(11) 0.15624(10) 0.0500(8) Uani 1 1 d . U . . .
O1_8 O 0.1343(7) 0.6793(3) 0.2309(3) 0.0542(14) Uani 1 1 d . U . . .
O2_8 O -0.0104(7) 0.7374(3) 0.1979(2) 0.0502(13) Uani 1 1 d . U . . .
O3_8 O -0.1529(7) 0.6848(3) 0.1331(2) 0.0502(17) Uani 1 1 d . U . . .
C1_8 C 0.0658(11) 0.6382(4) 0.2053(4) 0.0544(12) Uani 1 1 d . U . . .
C2_8 C 0.0710(11) 0.5880(4) 0.2129(4) 0.0563(14) Uani 1 1 d . U . . .
C3_8 C -0.0057(11) 0.5465(4) 0.1843(4) 0.0593(14) Uani 1 1 d . U . . .
H3_8 H -0.003537 0.514726 0.190108 0.071 Uiso 1 1 calc R U . . .
C4_8 C -0.0830(12) 0.5471(4) 0.1491(4) 0.0622(13) Uani 1 1 d . U . . .
C5_8 C -0.0902(11) 0.5942(4) 0.1432(4) 0.0584(13) Uani 1 1 d . U . . .
H5_8 H -0.145850 0.596850 0.120338 0.070 Uiso 1 1 calc R U . . .
C6_8 C -0.0159(11) 0.6388(4) 0.1705(4) 0.0541(11) Uani 1 1 d . U . . .
C7_8 C -0.1652(10) 0.4996(4) 0.1255(4) 0.0711(16) Uani 1 1 d D U . . .
C8_8 C -0.2151(11) 0.4779(5) 0.1601(4) 0.082(2) Uani 1 1 d D U . . .
H8A_8 H -0.155795 0.471439 0.180685 0.123 Uiso 1 1 calc R U . . .
H8B_8 H -0.254848 0.502021 0.177137 0.123 Uiso 1 1 calc R U . . .
H8C_8 H -0.266863 0.446243 0.144721 0.123 Uiso 1 1 calc R U . . .
C9_8 C -0.1104(11) 0.4608(5) 0.1033(4) 0.082(2) Uani 1 1 d D U . . .
H9A_8 H -0.047494 0.457904 0.124419 0.123 Uiso 1 1 calc R U . . .
H9B_8 H -0.162839 0.428604 0.092881 0.123 Uiso 1 1 calc R U . . .
H9C_8 H -0.083660 0.469532 0.077512 0.123 Uiso 1 1 calc R U . . .
C10_8 C -0.2583(11) 0.5073(5) 0.0980(4) 0.080(2) Uani 1 1 d D U . . .
H10A_8 H -0.290890 0.534157 0.115491 0.121 Uiso 1 1 calc R U . . .
H10B_8 H -0.234596 0.516902 0.072070 0.121 Uiso 1 1 calc R U . . .
H10C_8 H -0.313774 0.475974 0.087439 0.121 Uiso 1 1 calc R U . . .
S1_9 S 0.3623(3) 0.75305(11) 0.10453(10) 0.0484(9) Uani 1 1 d . . . . .
O1_9 O 0.2095(7) 0.7390(3) 0.1733(2) 0.052(2) Uani 1 1 d . . . . .
O2_9 O 0.3928(7) 0.7944(3) 0.1461(2) 0.051(2) Uani 1 1 d . . . . .
O3_9 O 0.3845(8) 0.7641(3) 0.0637(3) 0.061(3) Uani 1 1 d . . . . .
C1_9 C 0.1600(11) 0.7257(4) 0.1322(4) 0.048(3) Uani 1 1 d . . . . .
C2_9 C 0.0463(12) 0.7042(4) 0.1169(4) 0.050(3) Uani 1 1 d . . . . .
C3_9 C -0.0045(12) 0.6901(5) 0.0728(4) 0.056(4) Uani 1 1 d . . . . .
H3_9 H -0.081265 0.675600 0.065609 0.068 Uiso 1 1 calc R U . . .
C4_9 C 0.0493(14) 0.6960(5) 0.0398(4) 0.070(4) Uani 1 1 d . . . . .
C5_9 C 0.1665(11) 0.7154(4) 0.0513(4) 0.049(3) Uani 1 1 d . . . . .
H5_9 H 0.208764 0.718353 0.028436 0.059 Uiso 1 1 calc R U . . .
C6_9 C 0.2165(11) 0.7294(4) 0.0949(4) 0.046(3) Uani 1 1 d . . . . .
C7_9 C -0.0089(14) 0.6805(7) -0.0101(5) 0.085(5) Uani 1 1 d . . . . .
C8_9 C -0.1023(16) 0.7089(8) -0.0146(5) 0.125(8) Uani 1 1 d . . . . .
H8A_9 H -0.071836 0.744993 -0.007932 0.188 Uiso 1 1 calc R U . . .
H8B_9 H -0.144136 0.696645 -0.045358 0.188 Uiso 1 1 calc R U . . .
H8C_9 H -0.151680 0.703586 0.006632 0.188 Uiso 1 1 calc R U . . .
C9_9 C -0.0560(16) 0.6245(8) -0.0205(5) 0.120(7) Uani 1 1 d . . . . .
H9A_9 H 0.004871 0.606013 -0.017556 0.180 Uiso 1 1 calc R U . . .
H9B_9 H -0.105407 0.619118 0.000754 0.180 Uiso 1 1 calc R U . . .
H9C_9 H -0.097862 0.612176 -0.051236 0.180 Uiso 1 1 calc R U . . .
C10_9 C 0.0738(15) 0.6835(8) -0.0435(5) 0.123(7) Uani 1 1 d . . . . .
H10A_9 H 0.131439 0.663980 -0.038178 0.185 Uiso 1 1 calc R U . . .
H10B_9 H 0.033749 0.669533 -0.074512 0.185 Uiso 1 1 calc R U . . .
H10C_9 H 0.108330 0.718760 -0.038925 0.185 Uiso 1 1 calc R U . . .
N1_11 N 0.5719(10) 0.7890(4) 0.2649(4) 0.064(3) Uani 1 1 d . . . . .
N2_11 N 0.5216(9) 0.8186(4) 0.2416(3) 0.058(3) Uani 1 1 d . . . . .
N3_11 N 0.5907(11) 0.8616(4) 0.2481(4) 0.065(3) Uani 1 1 d . . . . .
N4_11 N 0.7838(10) 1.0505(4) 0.2802(4) 0.066(3) Uani 1 1 d . . . . .
N5_11 N 0.8036(9) 1.1013(3) 0.2876(3) 0.055(3) Uani 1 1 d . . . . .
N6_11 N 0.8936(10) 1.1202(4) 0.3196(3) 0.062(3) Uani 1 1 d . . . . .
C1_11 C 0.6706(11) 0.8165(4) 0.2843(4) 0.051(4) Uani 1 1 d . . . . .
H1_11 H 0.724047 0.805926 0.302780 0.062 Uiso 1 1 calc R U . . .
C2_11 C 0.6862(12) 0.8606(5) 0.2748(5) 0.060(4) Uani 1 1 d . . . . .
C3_11 C 0.7785(6) 0.9490(3) 0.2908(3) 0.059(4) Uani 1 1 d G . . . .
H3_11 H 0.710346 0.956681 0.279096 0.071 Uiso 1 1 calc R U . . .
C4_11 C 0.7849(7) 0.8997(3) 0.2911(3) 0.060(4) Uani 1 1 d G . . . .
C5_11 C 0.8846(9) 0.8885(3) 0.3082(3) 0.077(5) Uani 1 1 d G . . . .
H5_11 H 0.888940 0.854847 0.308445 0.093 Uiso 1 1 calc R U . . .
C6_11 C 0.9778(7) 0.9265(4) 0.3250(4) 0.099(6) Uani 1 1 d G . . . .
H6_11 H 1.045911 0.918820 0.336648 0.119 Uiso 1 1 calc R U . . .
C7_11 C 0.9714(7) 0.9758(3) 0.3246(3) 0.086(5) Uani 1 1 d G . . . .
H7_11 H 1.035100 1.001724 0.336074 0.103 Uiso 1 1 calc R U . . .
C8_11 C 0.8717(8) 0.9870(2) 0.3075(3) 0.062(4) Uani 1 1 d G . . . .
C9_11 C 0.8652(11) 1.0386(5) 0.3075(5) 0.056(4) Uani 1 1 d . . . . .
C10_11 C 0.9325(12) 1.0824(5) 0.3305(4) 0.058(4) Uani 1 1 d . . . . .
H10_11 H 0.997888 1.085713 0.351513 0.070 Uiso 1 1 calc R U . . .
N1_12 N 0.5087(10) 1.1644(3) 0.2858(3) 0.048(3) Uani 1 1 d . . . . .
N2_12 N 0.5642(8) 1.1274(4) 0.2675(3) 0.047(3) Uani 1 1 d . . . . .
N3_12 N 0.4914(10) 1.0829(3) 0.2544(3) 0.051(3) Uani 1 1 d . . . . .
N4_12 N 0.3060(10) 0.8924(4) 0.2252(4) 0.063(3) Uani 1 1 d . . . . .
N5_12 N 0.2842(10) 0.8431(3) 0.2238(3) 0.054(3) Uani 1 1 d . . . . .
N6_12 N 0.1842(10) 0.8316(4) 0.2346(3) 0.057(3) Uani 1 1 d . . . . .
C1_12 C 0.4066(12) 1.1435(5) 0.2836(4) 0.060(4) Uani 1 1 d . . . . .
H1_12 H 0.349673 1.160452 0.293964 0.072 Uiso 1 1 calc R U . . .
C2_12 C 0.3944(12) 1.0912(4) 0.2631(5) 0.058(4) Uani 1 1 d . . . . .
C3_12 C 0.3022(12) 1.0008(4) 0.2482(4) 0.058(4) Uani 1 1 d . . . . .
H3_12 H 0.373173 0.991518 0.249177 0.070 Uiso 1 1 calc R U . . .
C4_12 C 0.2925(13) 1.0534(5) 0.2535(5) 0.063(4) Uani 1 1 d . . . . .
C5_12 C 0.1883(15) 1.0670(5) 0.2515(6) 0.086(5) Uani 1 1 d . . . . .
H5_12 H 0.181661 1.101361 0.255722 0.103 Uiso 1 1 calc R U . . .
C6_12 C 0.0964(15) 1.0306(6) 0.2435(6) 0.106(6) Uani 1 1 d . . . . .
H6_12 H 0.024869 1.039229 0.239947 0.127 Uiso 1 1 calc R U . . .
C7_12 C 0.1065(15) 0.9790(5) 0.2405(6) 0.103(6) Uani 1 1 d . . . . .
H7_12 H 0.041796 0.954644 0.237641 0.123 Uiso 1 1 calc R U . . .
C8_12 C 0.2085(12) 0.9646(4) 0.2416(5) 0.063(4) Uani 1 1 d . . . . .
C9_12 C 0.2141(13) 0.9120(4) 0.2374(4) 0.060(4) Uani 1 1 d . . . . .
C10_12 C 0.1401(12) 0.8729(4) 0.2435(4) 0.053(4) Uani 1 1 d . . . . .
H10_12 H 0.070058 0.875179 0.252403 0.064 Uiso 1 1 calc R U . . .
O1_13 O 0.0474(10) 0.4233(4) 0.1883(4) 0.093(4) Uani 1 1 d . . . . .
N1_13 N -0.0311(10) 0.3626(4) 0.2163(3) 0.058(3) Uani 1 1 d . . . . .
C1_13 C 0.0196(16) 0.4061(7) 0.2162(7) 0.106(6) Uani 1 1 d . . . . .
H1_13 H 0.038621 0.429218 0.245375 0.128 Uiso 1 1 calc R U . . .
C2_13 C -0.074(2) 0.3293(8) 0.1739(7) 0.207(15) Uani 1 1 d . . . . .
H2A_13 H -0.111129 0.297240 0.177271 0.310 Uiso 1 1 calc R U . . .
H2B_13 H -0.127699 0.343896 0.157622 0.310 Uiso 1 1 calc R U . . .
H2C_13 H -0.013584 0.323337 0.156919 0.310 Uiso 1 1 calc R U . . .
C3_13 C -0.0619(15) 0.3444(6) 0.2518(5) 0.096(5) Uani 1 1 d . . . . .
H3A_13 H -0.099806 0.309163 0.240037 0.143 Uiso 1 1 calc R U . . .
H3B_13 H 0.004566 0.346739 0.273609 0.143 Uiso 1 1 calc R U . . .
H3C_13 H -0.111886 0.364728 0.266646 0.143 Uiso 1 1 calc R U . . .
S1_10 S 0.5663(3) 0.63422(11) 0.19997(9) 0.0453(7) Uani 1 1 d . U . . .
O1_10 O 0.4292(7) 0.7176(3) 0.1905(2) 0.0473(14) Uani 1 1 d . U . . .
O2_10 O 0.5955(7) 0.6788(3) 0.2404(2) 0.0459(12) Uani 1 1 d . U . . .
O3_10 O 0.6529(7) 0.6078(3) 0.1902(2) 0.0460(16) Uani 1 1 d . U . . .
C1_10 C 0.4615(10) 0.6934(4) 0.1539(4) 0.0480(12) Uani 1 1 d . U . . .
C2_10 C 0.4327(9) 0.7024(4) 0.1101(4) 0.0495(13) Uani 1 1 d . U . . .
C3_10 C 0.4639(9) 0.6759(4) 0.0718(4) 0.0517(13) Uani 1 1 d . U . . .
H3_10 H 0.442433 0.683068 0.044109 0.062 Uiso 1 1 calc R U . . .
C4_10 C 0.5267(11) 0.6386(5) 0.0732(4) 0.0538(13) Uani 1 1 d . U . . .
C5_10 C 0.5571(10) 0.6292(4) 0.1132(4) 0.0506(13) Uani 1 1 d . U . . .
H5_10 H 0.601514 0.604345 0.114346 0.061 Uiso 1 1 calc R U . . .
C6_10 C 0.5260(10) 0.6543(4) 0.1516(4) 0.0475(10) Uani 1 1 d . U . . .
C7_10 C 0.5563(9) 0.6120(4) 0.0297(4) 0.0595(15) Uani 1 1 d D U . . .
C8_10 C 0.513(2) 0.6185(10) -0.0160(6) 0.060(2) Uani 0.469(11) 1 d D U P A 1
H8A_10 H 0.544319 0.597020 -0.039319 0.091 Uiso 0.469(11) 1 calc R U P A 1
H8B_10 H 0.431674 0.608836 -0.022475 0.091 Uiso 0.469(11) 1 calc R U P A 1
H8C_10 H 0.534270 0.653867 -0.015719 0.091 Uiso 0.469(11) 1 calc R U P A 1
C9_10 C 0.5042(19) 0.5555(6) 0.0233(8) 0.063(2) Uani 0.469(11) 1 d D U P A 1
H9A_10 H 0.519386 0.534597 -0.004801 0.095 Uiso 0.469(11) 1 calc R U P A 1
H9B_10 H 0.536696 0.544354 0.048651 0.095 Uiso 0.469(11) 1 calc R U P A 1
H9C_10 H 0.423766 0.552050 0.022178 0.095 Uiso 0.469(11) 1 calc R U P A 1
C10_10 C 0.6781(12) 0.6096(10) 0.0299(8) 0.063(2) Uani 0.469(11) 1 d D U P A 1
H10A_10 H 0.688131 0.591391 -0.000195 0.095 Uiso 0.469(11) 1 calc R U P A 1
H10B_10 H 0.721776 0.643870 0.038330 0.095 Uiso 0.469(11) 1 calc R U P A 1
H10C_10 H 0.703033 0.591866 0.051648 0.095 Uiso 0.469(11) 1 calc R U P A 1
C9A_10 C 0.6406(17) 0.5818(8) 0.0338(8) 0.063(2) Uani 0.531(11) 1 d D . P A 2
H9AA_10 H 0.693615 0.597938 0.061755 0.095 Uiso 0.531(11) 1 calc R U P A 2
H9AB_10 H 0.605683 0.548114 0.034311 0.095 Uiso 0.531(11) 1 calc R U P A 2
H9AC_10 H 0.679671 0.578927 0.008103 0.095 Uiso 0.531(11) 1 calc R U P A 2
C10A_10 C 0.6257(17) 0.6581(7) 0.0193(7) 0.063(2) Uani 0.531(11) 1 d D . P A 2
H10D_10 H 0.685152 0.675309 0.044970 0.095 Uiso 0.531(11) 1 calc R U P A 2
H10E_10 H 0.658206 0.646228 -0.007563 0.095 Uiso 0.531(11) 1 calc R U P A 2
H10F_10 H 0.577310 0.681644 0.014150 0.095 Uiso 0.531(11) 1 calc R U P A 2
C8A_10 C 0.4754(18) 0.5916(8) -0.0099(7) 0.060(2) Uani 0.531(11) 1 d D . P A 2
H8AA_10 H 0.421052 0.613832 -0.010569 0.091 Uiso 0.531(11) 1 calc R U P A 2
H8AB_10 H 0.511608 0.588919 -0.036354 0.091 Uiso 0.531(11) 1 calc R U P A 2
H8AC_10 H 0.437620 0.558105 -0.010146 0.091 Uiso 0.531(11) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.133(7) . ?
Co1 O1_1 2.104(8) . ?
Co1 O2_1 2.081(7) . ?
Co1 O1_2 2.112(8) . ?
Co1 N5_11 2.057(10) 2_676 ?
Co1 N2_12 2.075(10) 2_676 ?
Co2 O1 2.202(9) . ?
Co2 O1_2 2.073(7) . ?
Co2 O2_2 2.099(8) . ?
Co2 O1_3 2.067(8) . ?
Co2 N6_6 2.034(10) . ?
Co2 N6_11 2.061(11) 2_676 ?
Co3 O1 2.201(7) . ?
Co3 O1_3 2.114(9) . ?
Co3 O2_3 2.075(7) . ?
Co3 O1_4 2.108(8) . ?
Co3 N2_5 2.063(11) . ?
Co3 N5_6 2.052(11) . ?
Co4 O1 2.173(8) . ?
Co4 O1_1 2.065(8) . ?
Co4 O1_4 2.062(7) . ?
Co4 O2_4 2.101(8) . ?
Co4 N1_5 2.051(10) . ?
Co4 N1_12 2.064(10) 2_676 ?
Co5 O2 2.166(6) . ?
Co5 N4_5 2.049(10) . ?
Co5 N2_6 2.060(10) . ?
Co5 O1_7 2.111(8) . ?
Co5 O2_7 2.086(8) . ?
Co5 O1_8 2.085(8) . ?
Co6 O2 2.204(7) . ?
Co6 N1_6 2.067(10) . ?
Co6 O1_8 2.094(7) . ?
Co6 O2_8 2.082(8) . ?
Co6 O1_9 2.114(8) . ?
Co6 N6_12 2.087(11) . ?
Co7 O2 2.134(6) . ?
Co7 O1_9 2.119(8) . ?
Co7 O2_9 2.044(7) . ?
Co7 N2_11 2.056(11) . ?
Co7 N5_12 2.057(10) . ?
Co7 O1_10 2.079(8) . ?
Co8 O2 2.201(7) . ?
Co8 N5_5 2.043(10) . ?
Co8 O1_7 2.045(8) . ?
Co8 N1_11 2.013(11) . ?
Co8 O1_10 2.105(7) . ?
Co8 O2_10 2.106(8) . ?
O1 H1 0.97(2) . ?
O2 H2 0.98(2) . ?
S1_1 O2_1 1.480(8) . ?
S1_1 O3_1 1.442(8) . ?
S1_1 C6_1 1.748(12) . ?
S1_1 C2_2 1.745(13) . ?
O1_1 C1_1 1.268(13) . ?
C1_1 C2_1 1.449(17) . ?
C1_1 C6_1 1.454(16) . ?
C2_1 C3_1 1.371(16) . ?
C2_1 S1_4 1.792(11) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.381(17) . ?
C4_1 C5_1 1.367(18) . ?
C4_1 C7_1 1.522(18) . ?
C5_1 H5_1 0.9500 . ?
C5_1 C6_1 1.456(18) . ?
C7_1 C8_1 1.50(2) . ?
C7_1 C9_1 1.53(2) . ?
C7_1 C10_1 1.43(2) . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
S1_2 O2_2 1.452(8) . ?
S1_2 O3_2 1.439(9) . ?
S1_2 C6_2 1.776(11) . ?
S1_2 C2_3 1.775(11) . ?
O1_2 C1_2 1.282(14) . ?
C1_2 C2_2 1.428(16) . ?
C1_2 C6_2 1.448(17) . ?
C2_2 C3_2 1.405(18) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.394(18) . ?
C5_2 H5_2 0.9500 . ?
C5_2 C6_2 1.348(16) . ?
C5_2 C4_2 1.380(16) . ?
C4_2 C7_2 1.5386 . ?
C7_2 C8_2 1.5385 . ?
C7_2 C9_2 1.5381 . ?
C7_2 C10_2 1.5381 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
S1_3 O2_3 1.464(8) . ?
S1_3 O3_3 1.460(8) . ?
S1_3 C6_3 1.749(14) . ?
S1_3 C2_4 1.775(13) . ?
O1_3 C1_3 1.310(14) . ?
C1_3 C2_3 1.459(17) . ?
C1_3 C6_3 1.426(17) . ?
C2_3 C3_3 1.371(17) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.392(17) . ?
C4_3 C5_3 1.432(19) . ?
C4_3 C7_3 1.542(19) . ?
C5_3 H5_3 0.9500 . ?
C5_3 C6_3 1.375(17) . ?
C7_3 C8_3 1.45(2) . ?
C7_3 C9_3 1.59(2) . ?
C7_3 C10_3 1.49(2) . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
S1_4 O2_4 1.449(7) . ?
S1_4 O3_4 1.438(8) . ?
S1_4 C6_4 1.785(11) . ?
O1_4 C1_4 1.301(14) . ?
C1_4 C2_4 1.408(17) . ?
C1_4 C6_4 1.459(17) . ?
C2_4 C3_4 1.381(18) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.400(17) . ?
C5_4 H5_4 0.9500 . ?
C5_4 C6_4 1.374(16) . ?
C5_4 C4_4 1.393(16) . ?
C4_4 C7_4 1.5378 . ?
C7_4 C8_4 1.5384 . ?
C7_4 C9_4 1.5391 . ?
C7_4 C10_4 1.5383 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
N1_5 N2_5 1.327(13) . ?
N1_5 C1_5 1.365(15) . ?
N2_5 N3_5 1.314(13) . ?
N3_5 C2_5 1.355(16) . ?
N4_5 N5_5 1.387(14) . ?
N4_5 C10_5 1.324(13) . ?
N5_5 N6_5 1.363(14) . ?
N6_5 C9_5 1.424(15) . ?
C1_5 H1_5 0.9500 . ?
C1_5 C2_5 1.335(16) . ?
C2_5 C4_5 1.452(18) . ?
C3_5 H3_5 0.9500 . ?
C3_5 C4_5 1.397(16) . ?
C3_5 C8_5 1.406(17) . ?
C4_5 C5_5 1.413(19) . ?
C5_5 H5_5 0.9500 . ?
C5_5 C6_5 1.350(19) . ?
C6_5 H6_5 0.9500 . ?
C6_5 C7_5 1.391(19) . ?
C7_5 H7_5 0.9500 . ?
C7_5 C8_5 1.364(18) . ?
C8_5 C9_5 1.440(17) . ?
C9_5 C10_5 1.343(16) . ?
C10_5 H10_5 0.9500 . ?
N1_6 N2_6 1.343(13) . ?
N1_6 C1_6 1.328(15) . ?
N2_6 N3_6 1.329(13) . ?
N3_6 C2_6 1.379(16) . ?
N4_6 N5_6 1.357(13) . ?
N4_6 C9_6 1.383(16) . ?
N5_6 N6_6 1.381(14) . ?
N6_6 C10_6 1.335(15) . ?
C1_6 H1_6 0.9500 . ?
C1_6 C2_6 1.379(16) . ?
C2_6 C4_6 1.446(13) . ?
C3_6 H3_6 0.9500 . ?
C3_6 C4_6 1.3900 . ?
C3_6 C8_6 1.3900 . ?
C4_6 C5_6 1.3900 . ?
C5_6 H5_6 0.9500 . ?
C5_6 C6_6 1.3900 . ?
C6_6 H6_6 0.9500 . ?
C6_6 C7_6 1.3900 . ?
C7_6 H7_6 0.9500 . ?
C7_6 C8_6 1.3900 . ?
C8_6 C9_6 1.487(14) . ?
C9_6 C10_6 1.332(17) . ?
C10_6 H10_6 0.9500 . ?
S1_7 O2_7 1.473(8) . ?
S1_7 O3_7 1.438(8) . ?
S1_7 C6_7 1.791(13) . ?
S1_7 C2_8 1.724(13) . ?
O1_7 C1_7 1.335(12) . ?
C1_7 C2_7 1.417(17) . ?
C1_7 C6_7 1.410(16) . ?
C2_7 C3_7 1.443(16) . ?
C2_7 S1_10 1.748(13) . ?
C3_7 H3_7 0.9500 . ?
C3_7 C4_7 1.393(16) . ?
C4_7 C5_7 1.382(16) . ?
C4_7 C7_7 1.539(16) . ?
C5_7 H5_7 0.9500 . ?
C5_7 C6_7 1.383(15) . ?
C7_7 C8_7 1.589(19) . ?
C7_7 C9_7 1.521(18) . ?
C7_7 C10_7 1.514(17) . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 H9A_7 0.9800 . ?
C9_7 H9B_7 0.9800 . ?
C9_7 H9C_7 0.9800 . ?
C10_7 H10A_7 0.9800 . ?
C10_7 H10B_7 0.9800 . ?
C10_7 H10C_7 0.9800 . ?
S1_8 O2_8 1.496(8) . ?
S1_8 O3_8 1.425(8) . ?
S1_8 C6_8 1.767(12) . ?
S1_8 C2_9 1.787(12) . ?
O1_8 C1_8 1.322(13) . ?
C1_8 C2_8 1.487(16) . ?
C1_8 C6_8 1.389(17) . ?
C2_8 C3_8 1.405(16) . ?
C3_8 H3_8 0.9500 . ?
C3_8 C4_8 1.367(17) . ?
C4_8 C5_8 1.386(17) . ?
C4_8 C7_8 1.498(17) . ?
C5_8 H5_8 0.9500 . ?
C5_8 C6_8 1.431(16) . ?
C7_8 C8_8 1.517(13) . ?
C7_8 C9_8 1.437(13) . ?
C7_8 C10_8 1.422(13) . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
C9_8 H9A_8 0.9800 . ?
C9_8 H9B_8 0.9800 . ?
C9_8 H9C_8 0.9800 . ?
C10_8 H10A_8 0.9800 . ?
C10_8 H10B_8 0.9800 . ?
C10_8 H10C_8 0.9800 . ?
S1_9 O2_9 1.465(7) . ?
S1_9 O3_9 1.433(8) . ?
S1_9 C6_9 1.787(13) . ?
S1_9 C2_10 1.798(13) . ?
O1_9 C1_9 1.281(12) . ?
C1_9 C2_9 1.414(17) . ?
C1_9 C6_9 1.449(17) . ?
C2_9 C3_9 1.369(16) . ?
C3_9 H3_9 0.9500 . ?
C3_9 C4_9 1.327(17) . ?
C4_9 C5_9 1.436(18) . ?
C4_9 C7_9 1.552(18) . ?
C5_9 H5_9 0.9500 . ?
C5_9 C6_9 1.353(15) . ?
C7_9 C8_9 1.50(2) . ?
C7_9 C9_9 1.52(2) . ?
C7_9 C10_9 1.56(2) . ?
C8_9 H8A_9 0.9800 . ?
C8_9 H8B_9 0.9800 . ?
C8_9 H8C_9 0.9800 . ?
C9_9 H9A_9 0.9800 . ?
C9_9 H9B_9 0.9800 . ?
C9_9 H9C_9 0.9800 . ?
C10_9 H10A_9 0.9800 . ?
C10_9 H10B_9 0.9800 . ?
C10_9 H10C_9 0.9800 . ?
N1_11 N2_11 1.391(14) . ?
N1_11 C1_11 1.320(15) . ?
N2_11 N3_11 1.319(13) . ?
N3_11 C2_11 1.363(16) . ?
N4_11 N5_11 1.356(13) . ?
N4_11 C9_11 1.367(16) . ?
N5_11 N6_11 1.337(14) . ?
N6_11 C10_11 1.323(16) . ?
C1_11 H1_11 0.9500 . ?
C1_11 C2_11 1.330(16) . ?
C2_11 C4_11 1.452(15) . ?
C3_11 H3_11 0.9500 . ?
C3_11 C4_11 1.3900 . ?
C3_11 C8_11 1.3900 . ?
C4_11 C5_11 1.3900 . ?
C5_11 H5_11 0.9500 . ?
C5_11 C6_11 1.3900 . ?
C6_11 H6_11 0.9500 . ?
C6_11 C7_11 1.3900 . ?
C7_11 H7_11 0.9500 . ?
C7_11 C8_11 1.3900 . ?
C8_11 C9_11 1.454(14) . ?
C9_11 C10_11 1.343(17) . ?
C10_11 H10_11 0.9500 . ?
N1_12 N2_12 1.369(13) . ?
N1_12 C1_12 1.296(15) . ?
N2_12 N3_12 1.357(12) . ?
N3_12 C2_12 1.304(15) . ?
N4_12 N5_12 1.350(13) . ?
N4_12 C9_12 1.387(16) . ?
N5_12 N6_12 1.339(14) . ?
N6_12 C10_12 1.326(15) . ?
C1_12 H1_12 0.9500 . ?
C1_12 C2_12 1.412(16) . ?
C2_12 C4_12 1.464(18) . ?
C3_12 H3_12 0.9500 . ?
C3_12 C4_12 1.459(17) . ?
C3_12 C8_12 1.378(17) . ?
C4_12 C5_12 1.395(19) . ?
C5_12 H5_12 0.9500 . ?
C5_12 C6_12 1.36(2) . ?
C6_12 H6_12 0.9500 . ?
C6_12 C7_12 1.44(2) . ?
C7_12 H7_12 0.9500 . ?
C7_12 C8_12 1.379(19) . ?
C8_12 C9_12 1.452(17) . ?
C9_12 C10_12 1.385(17) . ?
C10_12 H10_12 0.9500 . ?
O1_13 C1_13 1.161(19) . ?
N1_13 C1_13 1.280(19) . ?
N1_13 C2_13 1.40(2) . ?
N1_13 C3_13 1.402(16) . ?
C1_13 H1_13 0.9500 . ?
C2_13 H2A_13 0.9800 . ?
C2_13 H2B_13 0.9800 . ?
C2_13 H2C_13 0.9800 . ?
C3_13 H3A_13 0.9800 . ?
C3_13 H3B_13 0.9800 . ?
C3_13 H3C_13 0.9800 . ?
S1_10 O2_10 1.491(7) . ?
S1_10 O3_10 1.409(8) . ?
S1_10 C6_10 1.777(12) . ?
O1_10 C1_10 1.314(13) . ?
C1_10 C2_10 1.462(16) . ?
C1_10 C6_10 1.435(16) . ?
C2_10 C3_10 1.368(15) . ?
C3_10 H3_10 0.9500 . ?
C3_10 C4_10 1.393(16) . ?
C4_10 C5_10 1.356(16) . ?
C4_10 C7_10 1.491(16) . ?
C5_10 H5_10 0.9500 . ?
C5_10 C6_10 1.359(15) . ?
C7_10 C8_10 1.523(9) . ?
C7_10 C9_10 1.566(9) . ?
C7_10 C10_10 1.517(9) . ?
C7_10 C9A_10 1.446(18) . ?
C7_10 C10A_10 1.566(18) . ?
C7_10 C8A_10 1.418(17) . ?
C8_10 H8A_10 0.9800 . ?
C8_10 H8B_10 0.9800 . ?
C8_10 H8C_10 0.9800 . ?
C9_10 H9A_10 0.9800 . ?
C9_10 H9B_10 0.9800 . ?
C9_10 H9C_10 0.9800 . ?
C10_10 H10A_10 0.9800 . ?
C10_10 H10B_10 0.9800 . ?
C10_10 H10C_10 0.9800 . ?
C9A_10 H9AA_10 0.9800 . ?
C9A_10 H9AB_10 0.9800 . ?
C9A_10 H9AC_10 0.9800 . ?
C10A_10 H10D_10 0.9800 . ?
C10A_10 H10E_10 0.9800 . ?
C10A_10 H10F_10 0.9800 . ?
C8A_10 H8AA_10 0.9800 . ?
C8A_10 H8AB_10 0.9800 . ?
C8A_10 H8AC_10 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_1 Co1 O1 80.3(3) . . ?
O1_1 Co1 O1_2 85.7(3) . . ?
O2_1 Co1 O1 164.9(3) . . ?
O2_1 Co1 O1_1 89.5(3) . . ?
O2_1 Co1 O1_2 86.4(3) . . ?
O1_2 Co1 O1 81.8(3) . . ?
N5_11 Co1 O1 92.7(4) 2_676 . ?
N5_11 Co1 O1_1 170.2(4) 2_676 . ?
N5_11 Co1 O2_1 95.9(4) 2_676 . ?
N5_11 Co1 O1_2 86.5(4) 2_676 . ?
N5_11 Co1 N2_12 100.4(4) 2_676 2_676 ?
N2_12 Co1 O1 92.1(3) 2_676 . ?
N2_12 Co1 O1_1 86.9(4) 2_676 . ?
N2_12 Co1 O2_1 98.5(3) 2_676 . ?
N2_12 Co1 O1_2 171.1(4) 2_676 . ?
O1_2 Co2 O1 81.0(3) . . ?
O1_2 Co2 O2_2 90.4(3) . . ?
O2_2 Co2 O1 167.8(3) . . ?
O1_3 Co2 O1 82.4(3) . . ?
O1_3 Co2 O1_2 88.9(3) . . ?
O1_3 Co2 O2_2 88.8(3) . . ?
N6_6 Co2 O1 92.2(4) . . ?
N6_6 Co2 O1_2 172.9(4) . . ?
N6_6 Co2 O2_2 95.9(4) . . ?
N6_6 Co2 O1_3 88.0(4) . . ?
N6_6 Co2 N6_11 95.2(4) . 2_676 ?
N6_11 Co2 O1 92.2(4) 2_676 . ?
N6_11 Co2 O1_2 87.2(3) 2_676 . ?
N6_11 Co2 O2_2 96.1(4) 2_676 . ?
N6_11 Co2 O1_3 173.8(4) 2_676 . ?
O1_3 Co3 O1 81.4(3) . . ?
O2_3 Co3 O1 162.3(3) . . ?
O2_3 Co3 O1_3 86.2(3) . . ?
O2_3 Co3 O1_4 86.4(3) . . ?
O1_4 Co3 O1 80.6(3) . . ?
O1_4 Co3 O1_3 88.1(3) . . ?
N2_5 Co3 O1 90.3(3) . . ?
N2_5 Co3 O1_3 170.2(4) . . ?
N2_5 Co3 O2_3 100.7(3) . . ?
N2_5 Co3 O1_4 85.5(3) . . ?
N5_6 Co3 O1 91.7(4) . . ?
N5_6 Co3 O1_3 87.2(4) . . ?
N5_6 Co3 O2_3 100.3(4) . . ?
N5_6 Co3 O1_4 171.6(4) . . ?
N5_6 Co3 N2_5 98.2(4) . . ?
O1_1 Co4 O1 80.3(3) . . ?
O1_1 Co4 O2_4 88.5(3) . . ?
O1_4 Co4 O1 82.3(3) . . ?
O1_4 Co4 O1_1 89.6(3) . . ?
O1_4 Co4 O2_4 87.1(3) . . ?
O1_4 Co4 N1_12 174.1(4) . 2_676 ?
O2_4 Co4 O1 164.6(3) . . ?
N1_5 Co4 O1 91.8(4) . . ?
N1_5 Co4 O1_1 171.3(4) . . ?
N1_5 Co4 O1_4 85.7(4) . . ?
N1_5 Co4 O2_4 98.6(4) . . ?
N1_5 Co4 N1_12 98.2(4) . 2_676 ?
N1_12 Co4 O1 93.1(4) 2_676 . ?
N1_12 Co4 O1_1 86.0(3) 2_676 . ?
N1_12 Co4 O2_4 96.6(4) 2_676 . ?
N4_5 Co5 O2 92.7(3) . . ?
N4_5 Co5 N2_6 95.0(4) . . ?
N4_5 Co5 O1_7 86.9(4) . . ?
N4_5 Co5 O2_7 97.3(4) . . ?
N4_5 Co5 O1_8 174.8(4) . . ?
N2_6 Co5 O2 90.4(3) . . ?
N2_6 Co5 O1_7 172.5(4) . . ?
N2_6 Co5 O2_7 99.7(4) . . ?
N2_6 Co5 O1_8 85.6(4) . . ?
O1_7 Co5 O2 82.2(3) . . ?
O2_7 Co5 O2 165.0(3) . . ?
O2_7 Co5 O1_7 87.3(3) . . ?
O1_8 Co5 O2 82.1(3) . . ?
O1_8 Co5 O1_7 91.9(3) . . ?
O1_8 Co5 O2_7 87.7(3) . . ?
N1_6 Co6 O2 90.0(4) . . ?
N1_6 Co6 O1_8 86.7(4) . . ?
N1_6 Co6 O2_8 99.5(4) . . ?
N1_6 Co6 O1_9 169.5(4) . . ?
N1_6 Co6 N6_12 99.1(4) . . ?
O1_8 Co6 O2 81.0(3) . . ?
O1_8 Co6 O1_9 86.8(3) . . ?
O2_8 Co6 O2 163.4(3) . . ?
O2_8 Co6 O1_8 86.0(3) . . ?
O2_8 Co6 O1_9 88.1(3) . . ?
O2_8 Co6 N6_12 98.1(4) . . ?
O1_9 Co6 O2 80.9(3) . . ?
N6_12 Co6 O2 93.7(4) . . ?
N6_12 Co6 O1_8 172.2(4) . . ?
N6_12 Co6 O1_9 86.7(3) . . ?
O1_9 Co7 O2 82.4(3) . . ?
O2_9 Co7 O2 166.8(3) . . ?
O2_9 Co7 O1_9 88.0(3) . . ?
O2_9 Co7 N2_11 96.2(4) . . ?
O2_9 Co7 N5_12 95.5(4) . . ?
O2_9 Co7 O1_10 88.9(3) . . ?
N2_11 Co7 O2 92.3(4) . . ?
N2_11 Co7 O1_9 172.2(4) . . ?
N2_11 Co7 O1_10 86.9(4) . . ?
N5_12 Co7 O2 93.0(4) . . ?
N5_12 Co7 O1_9 87.2(4) . . ?
N5_12 Co7 N2_11 98.9(4) . . ?
N5_12 Co7 O1_10 172.3(4) . . ?
O1_10 Co7 O2 81.6(3) . . ?
O1_10 Co7 O1_9 86.6(3) . . ?
N5_5 Co8 O2 90.7(4) . . ?
N5_5 Co8 O1_7 88.4(4) . . ?
N5_5 Co8 O1_10 169.5(4) . . ?
N5_5 Co8 O2_10 101.4(4) . . ?
O1_7 Co8 O2 82.9(3) . . ?
O1_7 Co8 O1_10 86.7(3) . . ?
O1_7 Co8 O2_10 87.8(3) . . ?
N1_11 Co8 O2 92.8(4) . . ?
N1_11 Co8 N5_5 97.3(4) . . ?
N1_11 Co8 O1_7 172.9(4) . . ?
N1_11 Co8 O1_10 87.0(4) . . ?
N1_11 Co8 O2_10 95.1(4) . . ?
O1_10 Co8 O2 79.4(3) . . ?
O1_10 Co8 O2_10 87.7(3) . . ?
O2_10 Co8 O2 164.5(3) . . ?
Co1 O1 Co2 86.6(3) . . ?
Co1 O1 Co3 153.8(4) . . ?
Co1 O1 Co4 88.0(3) . . ?
Co1 O1 H1 105.3(9) . . ?
Co2 O1 H1 103.7(10) . . ?
Co3 O1 Co2 85.4(3) . . ?
Co3 O1 H1 100.8(9) . . ?
Co4 O1 Co2 150.3(4) . . ?
Co4 O1 Co3 86.7(3) . . ?
Co4 O1 H1 105.9(10) . . ?
Co5 O2 Co6 87.1(2) . . ?
Co5 O2 Co8 85.5(2) . . ?
Co5 O2 H2 102.9(9) . . ?
Co6 O2 H2 103.5(9) . . ?
Co7 O2 Co5 151.0(4) . . ?
Co7 O2 Co6 86.5(2) . . ?
Co7 O2 Co8 87.4(2) . . ?
Co7 O2 H2 106.1(9) . . ?
Co8 O2 Co6 152.7(3) . . ?
Co8 O2 H2 103.8(9) . . ?
O2_1 S1_1 C6_1 108.4(5) . . ?
O2_1 S1_1 C2_2 109.4(5) . . ?
O3_1 S1_1 O2_1 115.0(4) . . ?
O3_1 S1_1 C6_1 106.6(5) . . ?
O3_1 S1_1 C2_2 108.5(6) . . ?
C2_2 S1_1 C6_1 108.9(6) . . ?
Co4 O1_1 Co1 91.7(3) . . ?
C1_1 O1_1 Co1 129.7(7) . . ?
C1_1 O1_1 Co4 135.2(8) . . ?
S1_1 O2_1 Co1 120.5(4) . . ?
O1_1 C1_1 C2_1 123.0(11) . . ?
O1_1 C1_1 C6_1 126.5(11) . . ?
C2_1 C1_1 C6_1 110.5(11) . . ?
C1_1 C2_1 S1_4 120.2(9) . . ?
C3_1 C2_1 C1_1 124.3(11) . . ?
C3_1 C2_1 S1_4 115.4(10) . . ?
C2_1 C3_1 H3_1 117.9 . . ?
C2_1 C3_1 C4_1 124.2(13) . . ?
C4_1 C3_1 H3_1 117.9 . . ?
C3_1 C4_1 C7_1 123.1(14) . . ?
C5_1 C4_1 C3_1 116.1(12) . . ?
C5_1 C4_1 C7_1 120.7(12) . . ?
C4_1 C5_1 H5_1 119.2 . . ?
C4_1 C5_1 C6_1 121.7(12) . . ?
C6_1 C5_1 H5_1 119.2 . . ?
C1_1 C6_1 S1_1 121.7(9) . . ?
C1_1 C6_1 C5_1 122.9(12) . . ?
C5_1 C6_1 S1_1 115.3(9) . . ?
C4_1 C7_1 C9_1 106.7(13) . . ?
C8_1 C7_1 C4_1 111.0(13) . . ?
C8_1 C7_1 C9_1 105.4(14) . . ?
C10_1 C7_1 C4_1 112.3(14) . . ?
C10_1 C7_1 C8_1 117.9(17) . . ?
C10_1 C7_1 C9_1 102.3(16) . . ?
C7_1 C8_1 H8A_1 109.5 . . ?
C7_1 C8_1 H8B_1 109.5 . . ?
C7_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C7_1 C9_1 H9A_1 109.5 . . ?
C7_1 C9_1 H9B_1 109.5 . . ?
C7_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C7_1 C10_1 H10A_1 109.5 . . ?
C7_1 C10_1 H10B_1 109.5 . . ?
C7_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
O2_2 S1_2 C6_2 109.8(6) . . ?
O2_2 S1_2 C2_3 109.1(6) . . ?
O3_2 S1_2 O2_2 115.1(5) . . ?
O3_2 S1_2 C6_2 108.4(6) . . ?
O3_2 S1_2 C2_3 106.4(6) . . ?
C2_3 S1_2 C6_2 107.7(6) . . ?
Co2 O1_2 Co1 90.5(3) . . ?
C1_2 O1_2 Co1 134.5(8) . . ?
C1_2 O1_2 Co2 131.6(8) . . ?
S1_2 O2_2 Co2 118.9(5) . . ?
O1_2 C1_2 C2_2 122.6(13) . . ?
O1_2 C1_2 C6_2 124.1(11) . . ?
C2_2 C1_2 C6_2 113.3(11) . . ?
C1_2 C2_2 S1_1 122.2(10) . . ?
C3_2 C2_2 S1_1 115.6(10) . . ?
C3_2 C2_2 C1_2 122.1(13) . . ?
C2_2 C3_2 H3_2 119.0 . . ?
C4_2 C3_2 C2_2 122.1(12) . . ?
C4_2 C3_2 H3_2 119.0 . . ?
C6_2 C5_2 H5_2 117.6 . . ?
C6_2 C5_2 C4_2 124.8(13) . . ?
C4_2 C5_2 H5_2 117.6 . . ?
C1_2 C6_2 S1_2 122.4(9) . . ?
C5_2 C6_2 S1_2 115.6(11) . . ?
C5_2 C6_2 C1_2 122.0(11) . . ?
C3_2 C4_2 C7_2 123.6(9) . . ?
C5_2 C4_2 C3_2 115.2(10) . . ?
C5_2 C4_2 C7_2 120.6(9) . . ?
C8_2 C7_2 C4_2 109.5 . . ?
C9_2 C7_2 C4_2 109.4 . . ?
C9_2 C7_2 C8_2 109.5 . . ?
C9_2 C7_2 C10_2 109.4 . . ?
C10_2 C7_2 C4_2 109.4 . . ?
C10_2 C7_2 C8_2 109.5 . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
C7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C7_2 C9_2 H9A_2 109.5 . . ?
C7_2 C9_2 H9B_2 109.5 . . ?
C7_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C7_2 C10_2 H10A_2 109.5 . . ?
C7_2 C10_2 H10B_2 109.5 . . ?
C7_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
O2_3 S1_3 C6_3 109.8(6) . . ?
O2_3 S1_3 C2_4 108.9(6) . . ?
O3_3 S1_3 O2_3 116.9(5) . . ?
O3_3 S1_3 C6_3 106.2(6) . . ?
O3_3 S1_3 C2_4 107.3(6) . . ?
C6_3 S1_3 C2_4 107.3(6) . . ?
Co2 O1_3 Co3 91.1(3) . . ?
C1_3 O1_3 Co2 132.0(8) . . ?
C1_3 O1_3 Co3 134.2(8) . . ?
S1_3 O2_3 Co3 122.2(4) . . ?
O1_3 C1_3 C2_3 123.7(10) . . ?
O1_3 C1_3 C6_3 122.5(13) . . ?
C6_3 C1_3 C2_3 113.7(11) . . ?
C1_3 C2_3 S1_2 121.6(9) . . ?
C3_3 C2_3 S1_2 115.8(11) . . ?
C3_3 C2_3 C1_3 122.6(11) . . ?
C2_3 C3_3 H3_3 118.3 . . ?
C2_3 C3_3 C4_3 123.5(13) . . ?
C4_3 C3_3 H3_3 118.3 . . ?
C3_3 C4_3 C5_3 114.3(13) . . ?
C3_3 C4_3 C7_3 125.1(14) . . ?
C5_3 C4_3 C7_3 120.5(13) . . ?
C4_3 C5_3 H5_3 118.0 . . ?
C6_3 C5_3 C4_3 123.9(13) . . ?
C6_3 C5_3 H5_3 118.0 . . ?
C1_3 C6_3 S1_3 122.1(10) . . ?
C5_3 C6_3 S1_3 116.0(11) . . ?
C5_3 C6_3 C1_3 121.8(13) . . ?
C4_3 C7_3 C9_3 106.8(14) . . ?
C8_3 C7_3 C4_3 111.2(13) . . ?
C8_3 C7_3 C9_3 105.8(16) . . ?
C8_3 C7_3 C10_3 111.0(16) . . ?
C10_3 C7_3 C4_3 110.3(13) . . ?
C10_3 C7_3 C9_3 111.6(15) . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C7_3 C10_3 H10A_3 109.5 . . ?
C7_3 C10_3 H10B_3 109.5 . . ?
C7_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
O2_4 S1_4 C2_1 110.7(5) . . ?
O2_4 S1_4 C6_4 108.6(5) . . ?
O3_4 S1_4 C2_1 107.1(6) . . ?
O3_4 S1_4 O2_4 115.0(5) . . ?
O3_4 S1_4 C6_4 106.3(6) . . ?
C6_4 S1_4 C2_1 109.0(6) . . ?
Co4 O1_4 Co3 92.1(3) . . ?
C1_4 O1_4 Co3 132.9(7) . . ?
C1_4 O1_4 Co4 134.6(8) . . ?
S1_4 O2_4 Co4 119.2(5) . . ?
O1_4 C1_4 C2_4 125.1(12) . . ?
O1_4 C1_4 C6_4 122.5(11) . . ?
C2_4 C1_4 C6_4 112.4(12) . . ?
C1_4 C2_4 S1_3 121.9(11) . . ?
C3_4 C2_4 S1_3 114.8(9) . . ?
C3_4 C2_4 C1_4 123.2(12) . . ?
C2_4 C3_4 H3_4 118.8 . . ?
C2_4 C3_4 C4_4 122.5(10) . . ?
C4_4 C3_4 H3_4 118.8 . . ?
C6_4 C5_4 H5_4 119.5 . . ?
C6_4 C5_4 C4_4 121.0(13) . . ?
C4_4 C5_4 H5_4 119.5 . . ?
C1_4 C6_4 S1_4 121.6(9) . . ?
C5_4 C6_4 S1_4 114.4(10) . . ?
C5_4 C6_4 C1_4 123.9(11) . . ?
C3_4 C4_4 C7_4 118.9(7) . . ?
C5_4 C4_4 C3_4 116.2(9) . . ?
C5_4 C4_4 C7_4 124.8(9) . . ?
C4_4 C7_4 C8_4 109.5 . . ?
C4_4 C7_4 C9_4 109.5 . . ?
C4_4 C7_4 C10_4 109.5 . . ?
C8_4 C7_4 C9_4 109.5 . . ?
C10_4 C7_4 C8_4 109.5 . . ?
C10_4 C7_4 C9_4 109.4 . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C7_4 C9_4 H9A_4 109.5 . . ?
C7_4 C9_4 H9B_4 109.5 . . ?
C7_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C7_4 C10_4 H10A_4 109.5 . . ?
C7_4 C10_4 H10B_4 109.5 . . ?
C7_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
N2_5 N1_5 Co4 114.0(9) . . ?
N2_5 N1_5 C1_5 105.8(10) . . ?
C1_5 N1_5 Co4 139.7(10) . . ?
N1_5 N2_5 Co3 114.1(8) . . ?
N3_5 N2_5 Co3 135.6(9) . . ?
N3_5 N2_5 N1_5 110.0(10) . . ?
N2_5 N3_5 C2_5 108.8(10) . . ?
N5_5 N4_5 Co5 111.8(7) . . ?
C10_5 N4_5 Co5 138.7(9) . . ?
C10_5 N4_5 N5_5 109.4(10) . . ?
N4_5 N5_5 Co8 113.5(8) . . ?
N6_5 N5_5 Co8 140.3(9) . . ?
N6_5 N5_5 N4_5 106.2(10) . . ?
N5_5 N6_5 C9_5 108.1(11) . . ?
N1_5 C1_5 H1_5 125.3 . . ?
C2_5 C1_5 N1_5 109.4(12) . . ?
C2_5 C1_5 H1_5 125.3 . . ?
N3_5 C2_5 C4_5 124.5(12) . . ?
C1_5 C2_5 N3_5 106.1(11) . . ?
C1_5 C2_5 C4_5 129.4(14) . . ?
C4_5 C3_5 H3_5 119.9 . . ?
C4_5 C3_5 C8_5 120.2(13) . . ?
C8_5 C3_5 H3_5 119.9 . . ?
C3_5 C4_5 C2_5 121.1(13) . . ?
C3_5 C4_5 C5_5 117.3(12) . . ?
C5_5 C4_5 C2_5 121.5(12) . . ?
C4_5 C5_5 H5_5 118.6 . . ?
C6_5 C5_5 C4_5 122.8(14) . . ?
C6_5 C5_5 H5_5 118.6 . . ?
C5_5 C6_5 H6_5 120.8 . . ?
C5_5 C6_5 C7_5 118.4(16) . . ?
C7_5 C6_5 H6_5 120.8 . . ?
C6_5 C7_5 H7_5 119.0 . . ?
C8_5 C7_5 C6_5 121.9(13) . . ?
C8_5 C7_5 H7_5 119.0 . . ?
C3_5 C8_5 C9_5 119.8(13) . . ?
C7_5 C8_5 C3_5 119.3(12) . . ?
C7_5 C8_5 C9_5 120.7(12) . . ?
N6_5 C9_5 C8_5 125.9(13) . . ?
C10_5 C9_5 N6_5 105.8(10) . . ?
C10_5 C9_5 C8_5 128.2(12) . . ?
N4_5 C10_5 C9_5 110.5(10) . . ?
N4_5 C10_5 H10_5 124.7 . . ?
C9_5 C10_5 H10_5 124.7 . . ?
N2_6 N1_6 Co6 112.5(8) . . ?
C1_6 N1_6 Co6 137.3(9) . . ?
C1_6 N1_6 N2_6 110.1(10) . . ?
N1_6 N2_6 Co5 115.1(7) . . ?
N3_6 N2_6 Co5 136.1(9) . . ?
N3_6 N2_6 N1_6 108.3(10) . . ?
N2_6 N3_6 C2_6 107.7(10) . . ?
N5_6 N4_6 C9_6 104.7(10) . . ?
N4_6 N5_6 Co3 137.6(9) . . ?
N4_6 N5_6 N6_6 108.9(10) . . ?
N6_6 N5_6 Co3 112.9(7) . . ?
N5_6 N6_6 Co2 113.4(8) . . ?
C10_6 N6_6 Co2 137.9(9) . . ?
C10_6 N6_6 N5_6 108.0(10) . . ?
N1_6 C1_6 H1_6 126.7 . . ?
N1_6 C1_6 C2_6 106.7(12) . . ?
C2_6 C1_6 H1_6 126.7 . . ?
N3_6 C2_6 C4_6 126.5(11) . . ?
C1_6 C2_6 N3_6 107.1(11) . . ?
C1_6 C2_6 C4_6 126.2(12) . . ?
C4_6 C3_6 H3_6 120.0 . . ?
C4_6 C3_6 C8_6 120.0 . . ?
C8_6 C3_6 H3_6 120.0 . . ?
C3_6 C4_6 C2_6 118.3(7) . . ?
C3_6 C4_6 C5_6 120.0 . . ?
C5_6 C4_6 C2_6 121.7(7) . . ?
C4_6 C5_6 H5_6 120.0 . . ?
C6_6 C5_6 C4_6 120.0 . . ?
C6_6 C5_6 H5_6 120.0 . . ?
C5_6 C6_6 H6_6 120.0 . . ?
C5_6 C6_6 C7_6 120.0 . . ?
C7_6 C6_6 H6_6 120.0 . . ?
C6_6 C7_6 H7_6 120.0 . . ?
C8_6 C7_6 C6_6 120.0 . . ?
C8_6 C7_6 H7_6 120.0 . . ?
C3_6 C8_6 C9_6 121.5(7) . . ?
C7_6 C8_6 C3_6 120.0 . . ?
C7_6 C8_6 C9_6 118.5(7) . . ?
N4_6 C9_6 C8_6 121.9(10) . . ?
C10_6 C9_6 N4_6 110.6(12) . . ?
C10_6 C9_6 C8_6 127.4(13) . . ?
N6_6 C10_6 H10_6 126.1 . . ?
C9_6 C10_6 N6_6 107.8(13) . . ?
C9_6 C10_6 H10_6 126.1 . . ?
O2_7 S1_7 C6_7 111.2(5) . . ?
O2_7 S1_7 C2_8 110.7(5) . . ?
O3_7 S1_7 O2_7 115.5(5) . . ?
O3_7 S1_7 C6_7 107.1(5) . . ?
O3_7 S1_7 C2_8 106.8(5) . . ?
C2_8 S1_7 C6_7 104.8(6) . . ?
Co8 O1_7 Co5 90.9(3) . . ?
C1_7 O1_7 Co5 132.5(8) . . ?
C1_7 O1_7 Co8 135.4(8) . . ?
S1_7 O2_7 Co5 120.4(4) . . ?
O1_7 C1_7 C2_7 120.5(11) . . ?
O1_7 C1_7 C6_7 125.5(12) . . ?
C6_7 C1_7 C2_7 114.0(10) . . ?
C1_7 C2_7 C3_7 121.1(12) . . ?
C1_7 C2_7 S1_10 125.0(9) . . ?
C3_7 C2_7 S1_10 113.9(11) . . ?
C2_7 C3_7 H3_7 119.5 . . ?
C4_7 C3_7 C2_7 120.9(12) . . ?
C4_7 C3_7 H3_7 119.5 . . ?
C3_7 C4_7 C7_7 121.3(13) . . ?
C5_7 C4_7 C3_7 118.6(11) . . ?
C5_7 C4_7 C7_7 120.2(11) . . ?
C4_7 C5_7 H5_7 120.1 . . ?
C4_7 C5_7 C6_7 119.8(11) . . ?
C6_7 C5_7 H5_7 120.1 . . ?
C1_7 C6_7 S1_7 120.1(9) . . ?
C5_7 C6_7 S1_7 114.3(10) . . ?
C5_7 C6_7 C1_7 125.5(12) . . ?
C4_7 C7_7 C8_7 110.8(11) . . ?
C9_7 C7_7 C4_7 108.7(11) . . ?
C9_7 C7_7 C8_7 109.7(12) . . ?
C10_7 C7_7 C4_7 109.3(10) . . ?
C10_7 C7_7 C8_7 108.0(12) . . ?
C10_7 C7_7 C9_7 110.2(12) . . ?
C7_7 C8_7 H8A_7 109.5 . . ?
C7_7 C8_7 H8B_7 109.5 . . ?
C7_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C7_7 C9_7 H9A_7 109.5 . . ?
C7_7 C9_7 H9B_7 109.5 . . ?
C7_7 C9_7 H9C_7 109.5 . . ?
H9A_7 C9_7 H9B_7 109.5 . . ?
H9A_7 C9_7 H9C_7 109.5 . . ?
H9B_7 C9_7 H9C_7 109.5 . . ?
C7_7 C10_7 H10A_7 109.5 . . ?
C7_7 C10_7 H10B_7 109.5 . . ?
C7_7 C10_7 H10C_7 109.5 . . ?
H10A_7 C10_7 H10B_7 109.5 . . ?
H10A_7 C10_7 H10C_7 109.5 . . ?
H10B_7 C10_7 H10C_7 109.5 . . ?
O2_8 S1_8 C6_8 108.4(5) . . ?
O2_8 S1_8 C2_9 109.2(5) . . ?
O3_8 S1_8 O2_8 116.5(5) . . ?
O3_8 S1_8 C6_8 108.7(5) . . ?
O3_8 S1_8 C2_9 106.7(6) . . ?
C6_8 S1_8 C2_9 107.1(6) . . ?
Co5 O1_8 Co6 92.2(3) . . ?
C1_8 O1_8 Co5 133.8(8) . . ?
C1_8 O1_8 Co6 133.8(8) . . ?
S1_8 O2_8 Co6 120.9(5) . . ?
O1_8 C1_8 C2_8 121.0(11) . . ?
O1_8 C1_8 C6_8 123.1(11) . . ?
C6_8 C1_8 C2_8 115.9(10) . . ?
C1_8 C2_8 S1_7 123.9(9) . . ?
C3_8 C2_8 S1_7 118.9(10) . . ?
C3_8 C2_8 C1_8 117.2(12) . . ?
C2_8 C3_8 H3_8 116.7 . . ?
C4_8 C3_8 C2_8 126.6(12) . . ?
C4_8 C3_8 H3_8 116.7 . . ?
C3_8 C4_8 C5_8 115.9(11) . . ?
C3_8 C4_8 C7_8 118.5(11) . . ?
C5_8 C4_8 C7_8 124.7(12) . . ?
C4_8 C5_8 H5_8 119.2 . . ?
C4_8 C5_8 C6_8 121.6(12) . . ?
C6_8 C5_8 H5_8 119.2 . . ?
C1_8 C6_8 S1_8 124.3(9) . . ?
C1_8 C6_8 C5_8 122.7(11) . . ?
C5_8 C6_8 S1_8 113.1(10) . . ?
C4_8 C7_8 C8_8 109.5(10) . . ?
C9_8 C7_8 C4_8 110.7(11) . . ?
C9_8 C7_8 C8_8 103.4(9) . . ?
C10_8 C7_8 C4_8 113.8(11) . . ?
C10_8 C7_8 C8_8 104.1(10) . . ?
C10_8 C7_8 C9_8 114.4(10) . . ?
C7_8 C8_8 H8A_8 109.5 . . ?
C7_8 C8_8 H8B_8 109.5 . . ?
C7_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
C7_8 C9_8 H9A_8 109.5 . . ?
C7_8 C9_8 H9B_8 109.5 . . ?
C7_8 C9_8 H9C_8 109.5 . . ?
H9A_8 C9_8 H9B_8 109.5 . . ?
H9A_8 C9_8 H9C_8 109.5 . . ?
H9B_8 C9_8 H9C_8 109.5 . . ?
C7_8 C10_8 H10A_8 109.5 . . ?
C7_8 C10_8 H10B_8 109.5 . . ?
C7_8 C10_8 H10C_8 109.5 . . ?
H10A_8 C10_8 H10B_8 109.5 . . ?
H10A_8 C10_8 H10C_8 109.5 . . ?
H10B_8 C10_8 H10C_8 109.5 . . ?
O2_9 S1_9 C6_9 109.3(5) . . ?
O2_9 S1_9 C2_10 109.7(5) . . ?
O3_9 S1_9 O2_9 117.5(5) . . ?
O3_9 S1_9 C6_9 105.5(5) . . ?
O3_9 S1_9 C2_10 106.5(5) . . ?
C6_9 S1_9 C2_10 107.9(5) . . ?
Co6 O1_9 Co7 89.2(3) . . ?
C1_9 O1_9 Co6 132.1(9) . . ?
C1_9 O1_9 Co7 133.2(8) . . ?
S1_9 O2_9 Co7 121.4(4) . . ?
O1_9 C1_9 C2_9 125.7(12) . . ?
O1_9 C1_9 C6_9 123.2(12) . . ?
C2_9 C1_9 C6_9 111.1(10) . . ?
C1_9 C2_9 S1_8 120.1(9) . . ?
C3_9 C2_9 S1_8 115.4(11) . . ?
C3_9 C2_9 C1_9 124.5(12) . . ?
C2_9 C3_9 H3_9 118.7 . . ?
C4_9 C3_9 C2_9 122.6(14) . . ?
C4_9 C3_9 H3_9 118.7 . . ?
C3_9 C4_9 C5_9 117.6(12) . . ?
C3_9 C4_9 C7_9 122.4(15) . . ?
C5_9 C4_9 C7_9 119.9(12) . . ?
C4_9 C5_9 H5_9 120.2 . . ?
C6_9 C5_9 C4_9 119.6(11) . . ?
C6_9 C5_9 H5_9 120.2 . . ?
C1_9 C6_9 S1_9 120.5(9) . . ?
C5_9 C6_9 S1_9 115.0(10) . . ?
C5_9 C6_9 C1_9 124.5(12) . . ?
C4_9 C7_9 C10_9 113.1(14) . . ?
C8_9 C7_9 C4_9 109.2(13) . . ?
C8_9 C7_9 C9_9 109.5(15) . . ?
C8_9 C7_9 C10_9 115.3(16) . . ?
C9_9 C7_9 C4_9 104.6(14) . . ?
C9_9 C7_9 C10_9 104.4(14) . . ?
C7_9 C8_9 H8A_9 109.5 . . ?
C7_9 C8_9 H8B_9 109.5 . . ?
C7_9 C8_9 H8C_9 109.5 . . ?
H8A_9 C8_9 H8B_9 109.5 . . ?
H8A_9 C8_9 H8C_9 109.5 . . ?
H8B_9 C8_9 H8C_9 109.5 . . ?
C7_9 C9_9 H9A_9 109.5 . . ?
C7_9 C9_9 H9B_9 109.5 . . ?
C7_9 C9_9 H9C_9 109.5 . . ?
H9A_9 C9_9 H9B_9 109.5 . . ?
H9A_9 C9_9 H9C_9 109.5 . . ?
H9B_9 C9_9 H9C_9 109.5 . . ?
C7_9 C10_9 H10A_9 109.5 . . ?
C7_9 C10_9 H10B_9 109.5 . . ?
C7_9 C10_9 H10C_9 109.5 . . ?
H10A_9 C10_9 H10B_9 109.5 . . ?
H10A_9 C10_9 H10C_9 109.5 . . ?
H10B_9 C10_9 H10C_9 109.5 . . ?
N2_11 N1_11 Co8 113.4(9) . . ?
C1_11 N1_11 Co8 141.9(10) . . ?
C1_11 N1_11 N2_11 104.7(10) . . ?
N1_11 N2_11 Co7 113.0(8) . . ?
N3_11 N2_11 Co7 138.2(10) . . ?
N3_11 N2_11 N1_11 108.8(11) . . ?
N2_11 N3_11 C2_11 108.4(11) . . ?
N5_11 N4_11 C9_11 107.9(10) . . ?
N4_11 N5_11 Co1 138.2(9) . 2_676 ?
N6_11 N5_11 Co1 114.1(8) . 2_676 ?
N6_11 N5_11 N4_11 107.4(10) . . ?
N5_11 N6_11 Co2 112.7(9) . 2_676 ?
C10_11 N6_11 Co2 138.6(10) . 2_676 ?
C10_11 N6_11 N5_11 108.7(11) . . ?
N1_11 C1_11 H1_11 124.0 . . ?
N1_11 C1_11 C2_11 112.0(12) . . ?
C2_11 C1_11 H1_11 124.0 . . ?
N3_11 C2_11 C4_11 127.9(12) . . ?
C1_11 C2_11 N3_11 106.0(11) . . ?
C1_11 C2_11 C4_11 126.0(13) . . ?
C4_11 C3_11 H3_11 120.0 . . ?
C4_11 C3_11 C8_11 120.0 . . ?
C8_11 C3_11 H3_11 120.0 . . ?
C3_11 C4_11 C2_11 119.6(9) . . ?
C5_11 C4_11 C2_11 120.4(9) . . ?
C5_11 C4_11 C3_11 120.0 . . ?
C4_11 C5_11 H5_11 120.0 . . ?
C4_11 C5_11 C6_11 120.0 . . ?
C6_11 C5_11 H5_11 120.0 . . ?
C5_11 C6_11 H6_11 120.0 . . ?
C7_11 C6_11 C5_11 120.0 . . ?
C7_11 C6_11 H6_11 120.0 . . ?
C6_11 C7_11 H7_11 120.0 . . ?
C6_11 C7_11 C8_11 120.0 . . ?
C8_11 C7_11 H7_11 120.0 . . ?
C3_11 C8_11 C9_11 120.2(9) . . ?
C7_11 C8_11 C3_11 120.0 . . ?
C7_11 C8_11 C9_11 119.8(9) . . ?
N4_11 C9_11 C8_11 122.8(11) . . ?
C10_11 C9_11 N4_11 106.4(11) . . ?
C10_11 C9_11 C8_11 130.7(13) . . ?
N6_11 C10_11 C9_11 109.5(13) . . ?
N6_11 C10_11 H10_11 125.2 . . ?
C9_11 C10_11 H10_11 125.2 . . ?
N2_12 N1_12 Co4 113.2(8) . 2_676 ?
C1_12 N1_12 Co4 138.5(9) . 2_676 ?
C1_12 N1_12 N2_12 108.0(10) . . ?
N1_12 N2_12 Co1 112.7(8) . 2_676 ?
N3_12 N2_12 Co1 139.5(9) . 2_676 ?
N3_12 N2_12 N1_12 107.8(9) . . ?
C2_12 N3_12 N2_12 108.8(9) . . ?
N5_12 N4_12 C9_12 106.1(10) . . ?
N4_12 N5_12 Co7 134.6(9) . . ?
N6_12 N5_12 Co7 115.4(8) . . ?
N6_12 N5_12 N4_12 110.0(10) . . ?
N5_12 N6_12 Co6 111.0(8) . . ?
C10_12 N6_12 Co6 140.1(10) . . ?
C10_12 N6_12 N5_12 108.8(11) . . ?
N1_12 C1_12 H1_12 125.8 . . ?
N1_12 C1_12 C2_12 108.3(12) . . ?
C2_12 C1_12 H1_12 125.8 . . ?
N3_12 C2_12 C1_12 107.0(11) . . ?
N3_12 C2_12 C4_12 126.2(11) . . ?
C1_12 C2_12 C4_12 126.7(13) . . ?
C4_12 C3_12 H3_12 120.0 . . ?
C8_12 C3_12 H3_12 120.0 . . ?
C8_12 C3_12 C4_12 120.0(13) . . ?
C3_12 C4_12 C2_12 118.4(13) . . ?
C5_12 C4_12 C2_12 121.4(12) . . ?
C5_12 C4_12 C3_12 120.1(13) . . ?
C4_12 C5_12 H5_12 120.4 . . ?
C6_12 C5_12 C4_12 119.2(14) . . ?
C6_12 C5_12 H5_12 120.4 . . ?
C5_12 C6_12 H6_12 119.7 . . ?
C5_12 C6_12 C7_12 120.5(16) . . ?
C7_12 C6_12 H6_12 119.7 . . ?
C6_12 C7_12 H7_12 119.4 . . ?
C8_12 C7_12 C6_12 121.1(14) . . ?
C8_12 C7_12 H7_12 119.4 . . ?
C3_12 C8_12 C7_12 118.9(12) . . ?
C3_12 C8_12 C9_12 122.0(13) . . ?
C7_12 C8_12 C9_12 119.1(12) . . ?
N4_12 C9_12 C8_12 121.2(12) . . ?
C10_12 C9_12 N4_12 107.0(11) . . ?
C10_12 C9_12 C8_12 131.8(14) . . ?
N6_12 C10_12 C9_12 108.1(13) . . ?
N6_12 C10_12 H10_12 126.0 . . ?
C9_12 C10_12 H10_12 126.0 . . ?
C1_13 N1_13 C2_13 115.3(14) . . ?
C1_13 N1_13 C3_13 130.7(14) . . ?
C2_13 N1_13 C3_13 113.6(13) . . ?
O1_13 C1_13 N1_13 134.1(19) . . ?
O1_13 C1_13 H1_13 113.0 . . ?
N1_13 C1_13 H1_13 113.0 . . ?
N1_13 C2_13 H2A_13 109.5 . . ?
N1_13 C2_13 H2B_13 109.5 . . ?
N1_13 C2_13 H2C_13 109.5 . . ?
H2A_13 C2_13 H2B_13 109.5 . . ?
H2A_13 C2_13 H2C_13 109.5 . . ?
H2B_13 C2_13 H2C_13 109.5 . . ?
N1_13 C3_13 H3A_13 109.5 . . ?
N1_13 C3_13 H3B_13 109.5 . . ?
N1_13 C3_13 H3C_13 109.5 . . ?
H3A_13 C3_13 H3B_13 109.5 . . ?
H3A_13 C3_13 H3C_13 109.5 . . ?
H3B_13 C3_13 H3C_13 109.5 . . ?
C2_7 S1_10 C6_10 107.8(6) . . ?
O2_10 S1_10 C2_7 109.1(5) . . ?
O2_10 S1_10 C6_10 109.4(5) . . ?
O3_10 S1_10 C2_7 109.3(6) . . ?
O3_10 S1_10 O2_10 115.3(5) . . ?
O3_10 S1_10 C6_10 105.8(5) . . ?
Co7 O1_10 Co8 91.4(3) . . ?
C1_10 O1_10 Co7 132.4(7) . . ?
C1_10 O1_10 Co8 132.7(8) . . ?
S1_10 O2_10 Co8 119.7(5) . . ?
O1_10 C1_10 C2_10 123.3(11) . . ?
O1_10 C1_10 C6_10 124.8(10) . . ?
C6_10 C1_10 C2_10 111.8(10) . . ?
C1_10 C2_10 S1_9 120.9(8) . . ?
C3_10 C2_10 S1_9 115.9(9) . . ?
C3_10 C2_10 C1_10 123.0(12) . . ?
C2_10 C3_10 H3_10 119.7 . . ?
C2_10 C3_10 C4_10 120.6(12) . . ?
C4_10 C3_10 H3_10 119.7 . . ?
C3_10 C4_10 C7_10 116.4(11) . . ?
C5_10 C4_10 C3_10 118.9(11) . . ?
C5_10 C4_10 C7_10 124.7(12) . . ?
C4_10 C5_10 H5_10 119.1 . . ?
C4_10 C5_10 C6_10 121.9(12) . . ?
C6_10 C5_10 H5_10 119.1 . . ?
C1_10 C6_10 S1_10 120.6(8) . . ?
C5_10 C6_10 S1_10 115.6(10) . . ?
C5_10 C6_10 C1_10 123.8(11) . . ?
C4_10 C7_10 C8_10 125.0(14) . . ?
C4_10 C7_10 C9_10 103.3(13) . . ?
C4_10 C7_10 C10_10 116.3(13) . . ?
C4_10 C7_10 C10A_10 99.1(11) . . ?
C8_10 C7_10 C9_10 101.0(11) . . ?
C10_10 C7_10 C8_10 105.7(11) . . ?
C10_10 C7_10 C9_10 101.8(11) . . ?
C9A_10 C7_10 C4_10 114.8(13) . . ?
C9A_10 C7_10 C10A_10 100.2(11) . . ?
C8A_10 C7_10 C4_10 121.6(14) . . ?
C8A_10 C7_10 C9A_10 113.7(12) . . ?
C8A_10 C7_10 C10A_10 102.5(11) . . ?
C7_10 C8_10 H8A_10 109.5 . . ?
C7_10 C8_10 H8B_10 109.5 . . ?
C7_10 C8_10 H8C_10 109.5 . . ?
H8A_10 C8_10 H8B_10 109.5 . . ?
H8A_10 C8_10 H8C_10 109.5 . . ?
H8B_10 C8_10 H8C_10 109.5 . . ?
C7_10 C9_10 H9A_10 109.5 . . ?
C7_10 C9_10 H9B_10 109.5 . . ?
C7_10 C9_10 H9C_10 109.5 . . ?
H9A_10 C9_10 H9B_10 109.5 . . ?
H9A_10 C9_10 H9C_10 109.5 . . ?
H9B_10 C9_10 H9C_10 109.5 . . ?
C7_10 C10_10 H10A_10 109.5 . . ?
C7_10 C10_10 H10B_10 109.5 . . ?
C7_10 C10_10 H10C_10 109.5 . . ?
H10A_10 C10_10 H10B_10 109.5 . . ?
H10A_10 C10_10 H10C_10 109.5 . . ?
H10B_10 C10_10 H10C_10 109.5 . . ?
C7_10 C9A_10 H9AA_10 109.5 . . ?
C7_10 C9A_10 H9AB_10 109.5 . . ?
C7_10 C9A_10 H9AC_10 109.5 . . ?
H9AA_10 C9A_10 H9AB_10 109.5 . . ?
H9AA_10 C9A_10 H9AC_10 109.5 . . ?
H9AB_10 C9A_10 H9AC_10 109.5 . . ?
C7_10 C10A_10 H10D_10 109.5 . . ?
C7_10 C10A_10 H10E_10 109.5 . . ?
C7_10 C10A_10 H10F_10 109.5 . . ?
H10D_10 C10A_10 H10E_10 109.5 . . ?
H10D_10 C10A_10 H10F_10 109.5 . . ?
H10E_10 C10A_10 H10F_10 109.5 . . ?
C7_10 C8A_10 H8AA_10 109.5 . . ?
C7_10 C8A_10 H8AB_10 109.5 . . ?
C7_10 C8A_10 H8AC_10 109.5 . . ?
H8AA_10 C8A_10 H8AB_10 109.5 . . ?
H8AA_10 C8A_10 H8AC_10 109.5 . . ?
H8AB_10 C8A_10 H8AC_10 109.5 . . ?

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
Co1 O1_1 C1_1 C2_1 -167.6(8) . . . . ?
Co1 O1_1 C1_1 C6_1 13.3(18) . . . . ?
Co1 O1_2 C1_2 C2_2 -14.0(17) . . . . ?
Co1 O1_2 C1_2 C6_2 164.6(8) . . . . ?
Co1 N5_11 N6_11 Co2 0.7(10) 2_676 . . 2_676 ?
Co1 N5_11 N6_11 C10_11 178.6(8) 2_676 . . . ?
Co1 N2_12 N3_12 C2_12 -178.1(10) 2_676 . . . ?
Co2 O1_2 C1_2 C2_2 -166.7(8) . . . . ?
Co2 O1_2 C1_2 C6_2 11.9(16) . . . . ?
Co2 O1_3 C1_3 C2_3 -12.6(16) . . . . ?
Co2 O1_3 C1_3 C6_3 170.4(8) . . . . ?
Co2 N6_6 C10_6 C9_6 169.3(11) . . . . ?
Co2 N6_11 C10_11 C9_11 173.9(10) 2_676 . . . ?
Co3 O1_3 C1_3 C2_3 -168.3(8) . . . . ?
Co3 O1_3 C1_3 C6_3 14.7(17) . . . . ?
Co3 O1_4 C1_4 C2_4 -2.5(19) . . . . ?
Co3 O1_4 C1_4 C6_4 174.2(8) . . . . ?
Co3 N2_5 N3_5 C2_5 173.5(9) . . . . ?
Co3 N5_6 N6_6 Co2 0.7(11) . . . . ?
Co3 N5_6 N6_6 C10_6 172.5(8) . . . . ?
Co4 O1_1 C1_1 C2_1 -14.8(18) . . . . ?
Co4 O1_1 C1_1 C6_1 166.1(9) . . . . ?
Co4 O1_4 C1_4 C2_4 -173.1(9) . . . . ?
Co4 O1_4 C1_4 C6_4 3.5(19) . . . . ?
Co4 N1_5 N2_5 Co3 -2.8(9) . . . . ?
Co4 N1_5 N2_5 N3_5 171.6(7) . . . . ?
Co4 N1_5 C1_5 C2_5 -168.6(10) . . . . ?
Co4 N1_12 N2_12 Co1 -5.6(9) 2_676 . . 2_676 ?
Co4 N1_12 N2_12 N3_12 174.9(7) 2_676 . . . ?
Co4 N1_12 C1_12 C2_12 -173.9(10) 2_676 . . . ?
Co5 N4_5 N5_5 Co8 -3.5(9) . . . . ?
Co5 N4_5 N5_5 N6_5 176.1(7) . . . . ?
Co5 N4_5 C10_5 C9_5 -175.5(9) . . . . ?
Co5 N2_6 N3_6 C2_6 173.9(10) . . . . ?
Co5 O1_7 C1_7 C2_7 -174.0(8) . . . . ?
Co5 O1_7 C1_7 C6_7 6.4(15) . . . . ?
Co5 O1_8 C1_8 C2_8 -1.9(19) . . . . ?
Co5 O1_8 C1_8 C6_8 176.9(9) . . . . ?
Co6 N1_6 N2_6 Co5 1.9(11) . . . . ?
Co6 N1_6 N2_6 N3_6 175.4(7) . . . . ?
Co6 N1_6 C1_6 C2_6 -175.7(10) . . . . ?
Co6 O1_8 C1_8 C2_8 -175.5(8) . . . . ?
Co6 O1_8 C1_8 C6_8 3(2) . . . . ?
Co6 O1_9 C1_9 C2_9 -20.6(17) . . . . ?
Co6 O1_9 C1_9 C6_9 161.7(8) . . . . ?
Co6 N6_12 C10_12 C9_12 177.4(10) . . . . ?
Co7 O1_9 C1_9 C2_9 -166.1(8) . . . . ?
Co7 O1_9 C1_9 C6_9 16.1(17) . . . . ?
Co7 N2_11 N3_11 C2_11 -177.8(10) . . . . ?
Co7 N5_12 N6_12 Co6 4.3(10) . . . . ?
Co7 N5_12 N6_12 C10_12 -178.1(8) . . . . ?
Co7 O1_10 C1_10 C2_10 -16.4(15) . . . . ?
Co7 O1_10 C1_10 C6_10 165.5(8) . . . . ?
Co8 N5_5 N6_5 C9_5 -179.7(9) . . . . ?
Co8 O1_7 C1_7 C2_7 -9.8(15) . . . . ?
Co8 O1_7 C1_7 C6_7 170.6(8) . . . . ?
Co8 N1_11 N2_11 Co7 -2.2(10) . . . . ?
Co8 N1_11 N2_11 N3_11 178.9(7) . . . . ?
Co8 N1_11 C1_11 C2_11 -179.0(11) . . . . ?
Co8 O1_10 C1_10 C2_10 -168.9(6) . . . . ?
Co8 O1_10 C1_10 C6_10 13.0(17) . . . . ?
S1_1 C2_2 C3_2 C4_2 175.8(11) . . . . ?
O1_1 C1_1 C2_1 C3_1 177.0(11) . . . . ?
O1_1 C1_1 C2_1 S1_4 -0.6(16) . . . . ?
O1_1 C1_1 C6_1 S1_1 1.3(18) . . . . ?
O1_1 C1_1 C6_1 C5_1 -179.8(12) . . . . ?
O2_1 S1_1 C6_1 C1_1 -37.7(11) . . . . ?
O2_1 S1_1 C6_1 C5_1 143.4(10) . . . . ?
O2_1 S1_1 C2_2 C1_2 35.7(12) . . . . ?
O2_1 S1_1 C2_2 C3_2 -145.5(10) . . . . ?
O3_1 S1_1 O2_1 Co1 177.7(5) . . . . ?
O3_1 S1_1 C6_1 C1_1 -162.0(10) . . . . ?
O3_1 S1_1 C6_1 C5_1 19.0(11) . . . . ?
O3_1 S1_1 C2_2 C1_2 161.9(10) . . . . ?
O3_1 S1_1 C2_2 C3_2 -19.3(12) . . . . ?
C1_1 C2_1 C3_1 C4_1 3(2) . . . . ?
C1_1 C2_1 S1_4 O2_4 37.8(11) . . . . ?
C1_1 C2_1 S1_4 O3_4 163.9(9) . . . . ?
C1_1 C2_1 S1_4 C6_4 -81.5(10) . . . . ?
C2_1 C1_1 C6_1 S1_1 -177.9(9) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.0(17) . . . . ?
C2_1 C3_1 C4_1 C5_1 1(2) . . . . ?
C2_1 C3_1 C4_1 C7_1 -178.1(13) . . . . ?
C2_1 S1_4 O2_4 Co4 -58.0(6) . . . . ?
C2_1 S1_4 C6_4 C1_4 84.9(11) . . . . ?
C2_1 S1_4 C6_4 C5_4 -93.0(11) . . . . ?
C3_1 C2_1 S1_4 O2_4 -140.0(9) . . . . ?
C3_1 C2_1 S1_4 O3_4 -13.9(11) . . . . ?
C3_1 C2_1 S1_4 C6_4 100.7(10) . . . . ?
C3_1 C4_1 C5_1 C6_1 -4(2) . . . . ?
C3_1 C4_1 C7_1 C8_1 47.5(19) . . . . ?
C3_1 C4_1 C7_1 C9_1 -66.8(19) . . . . ?
C3_1 C4_1 C7_1 C10_1 -178.1(18) . . . . ?
C4_1 C5_1 C6_1 S1_1 -178.2(12) . . . . ?
C4_1 C5_1 C6_1 C1_1 3(2) . . . . ?
C5_1 C4_1 C7_1 C8_1 -131.8(16) . . . . ?
C5_1 C4_1 C7_1 C9_1 114.0(17) . . . . ?
C5_1 C4_1 C7_1 C10_1 3(2) . . . . ?
C6_1 S1_1 O2_1 Co1 58.6(7) . . . . ?
C6_1 S1_1 C2_2 C1_2 -82.5(11) . . . . ?
C6_1 S1_1 C2_2 C3_2 96.3(11) . . . . ?
C6_1 C1_1 C2_1 C3_1 -3.8(17) . . . . ?
C6_1 C1_1 C2_1 S1_4 178.7(8) . . . . ?
C7_1 C4_1 C5_1 C6_1 175.4(13) . . . . ?
S1_2 C2_3 C3_3 C4_3 179.5(11) . . . . ?
O1_2 C1_2 C2_2 S1_1 1.0(17) . . . . ?
O1_2 C1_2 C2_2 C3_2 -177.7(12) . . . . ?
O1_2 C1_2 C6_2 S1_2 0.5(16) . . . . ?
O1_2 C1_2 C6_2 C5_2 177.3(11) . . . . ?
O2_2 S1_2 C6_2 C1_2 -36.6(11) . . . . ?
O2_2 S1_2 C6_2 C5_2 146.4(10) . . . . ?
O2_2 S1_2 C2_3 C1_3 34.7(12) . . . . ?
O2_2 S1_2 C2_3 C3_3 -146.7(10) . . . . ?
O3_2 S1_2 O2_2 Co2 179.7(4) . . . . ?
O3_2 S1_2 C6_2 C1_2 -163.1(9) . . . . ?
O3_2 S1_2 C6_2 C5_2 19.9(11) . . . . ?
O3_2 S1_2 C2_3 C1_3 159.4(10) . . . . ?
O3_2 S1_2 C2_3 C3_3 -22.0(11) . . . . ?
C1_2 C2_2 C3_2 C4_2 -5(2) . . . . ?
C2_2 S1_1 O2_1 Co1 -60.0(7) . . . . ?
C2_2 S1_1 C6_1 C1_1 81.2(11) . . . . ?
C2_2 S1_1 C6_1 C5_1 -97.8(11) . . . . ?
C2_2 C1_2 C6_2 S1_2 179.2(8) . . . . ?
C2_2 C1_2 C6_2 C5_2 -4.0(17) . . . . ?
C2_2 C3_2 C4_2 C5_2 7(2) . . . . ?
C2_2 C3_2 C4_2 C7_2 177.5(10) . . . . ?
C3_2 C4_2 C7_2 C8_2 -105.3(14) . . . . ?
C3_2 C4_2 C7_2 C9_2 14.8(13) . . . . ?
C3_2 C4_2 C7_2 C10_2 134.7(14) . . . . ?
C5_2 C4_2 C7_2 C8_2 64.9(12) . . . . ?
C5_2 C4_2 C7_2 C9_2 -175.0(12) . . . . ?
C5_2 C4_2 C7_2 C10_2 -55.1(12) . . . . ?
C6_2 S1_2 O2_2 Co2 57.1(6) . . . . ?
C6_2 S1_2 C2_3 C1_3 -84.5(11) . . . . ?
C6_2 S1_2 C2_3 C3_3 94.1(11) . . . . ?
C6_2 C1_2 C2_2 S1_1 -177.7(8) . . . . ?
C6_2 C1_2 C2_2 C3_2 3.6(17) . . . . ?
C6_2 C5_2 C4_2 C3_2 -8(2) . . . . ?
C6_2 C5_2 C4_2 C7_2 -178.5(11) . . . . ?
C4_2 C5_2 C6_2 S1_2 -176.5(11) . . . . ?
C4_2 C5_2 C6_2 C1_2 6(2) . . . . ?
S1_3 C2_4 C3_4 C4_4 176.4(12) . . . . ?
O1_3 C1_3 C2_3 S1_2 3.0(17) . . . . ?
O1_3 C1_3 C2_3 C3_3 -175.5(11) . . . . ?
O1_3 C1_3 C6_3 S1_3 -1.2(16) . . . . ?
O1_3 C1_3 C6_3 C5_3 178.1(11) . . . . ?
O2_3 S1_3 C6_3 C1_3 -34.7(11) . . . . ?
O2_3 S1_3 C6_3 C5_3 145.9(10) . . . . ?
O2_3 S1_3 C2_4 C1_4 33.7(13) . . . . ?
O2_3 S1_3 C2_4 C3_4 -150.8(10) . . . . ?
O3_3 S1_3 O2_3 Co3 179.8(5) . . . . ?
O3_3 S1_3 C6_3 C1_3 -162.0(10) . . . . ?
O3_3 S1_3 C6_3 C5_3 18.7(12) . . . . ?
O3_3 S1_3 C2_4 C1_4 161.2(11) . . . . ?
O3_3 S1_3 C2_4 C3_4 -23.4(12) . . . . ?
C1_3 C2_3 C3_3 C4_3 -2(2) . . . . ?
C2_3 S1_2 O2_2 Co2 -60.8(7) . . . . ?
C2_3 S1_2 C6_2 C1_2 82.1(11) . . . . ?
C2_3 S1_2 C6_2 C5_2 -94.9(11) . . . . ?
C2_3 C1_3 C6_3 S1_3 -178.5(9) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.8(17) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1(2) . . . . ?
C2_3 C3_3 C4_3 C7_3 -177.2(14) . . . . ?
C3_3 C4_3 C5_3 C6_3 3(2) . . . . ?
C3_3 C4_3 C7_3 C8_3 4(2) . . . . ?
C3_3 C4_3 C7_3 C9_3 -111.4(18) . . . . ?
C3_3 C4_3 C7_3 C10_3 127.1(17) . . . . ?
C4_3 C5_3 C6_3 S1_3 175.9(11) . . . . ?
C4_3 C5_3 C6_3 C1_3 -3(2) . . . . ?
C5_3 C4_3 C7_3 C8_3 -172.8(16) . . . . ?
C5_3 C4_3 C7_3 C9_3 72.2(18) . . . . ?
C5_3 C4_3 C7_3 C10_3 -49(2) . . . . ?
C6_3 S1_3 O2_3 Co3 58.9(7) . . . . ?
C6_3 S1_3 C2_4 C1_4 -85.1(12) . . . . ?
C6_3 S1_3 C2_4 C3_4 90.4(12) . . . . ?
C6_3 C1_3 C2_3 S1_2 -179.7(9) . . . . ?
C6_3 C1_3 C2_3 C3_3 1.8(17) . . . . ?
C7_3 C4_3 C5_3 C6_3 -179.9(14) . . . . ?
S1_4 C2_1 C3_1 C4_1 -179.4(11) . . . . ?
O1_4 C1_4 C2_4 S1_3 -3.8(19) . . . . ?
O1_4 C1_4 C2_4 C3_4 -178.9(13) . . . . ?
O1_4 C1_4 C6_4 S1_4 2.4(18) . . . . ?
O1_4 C1_4 C6_4 C5_4 -179.9(12) . . . . ?
O2_4 S1_4 C6_4 C1_4 -35.7(12) . . . . ?
O2_4 S1_4 C6_4 C5_4 146.4(9) . . . . ?
O3_4 S1_4 O2_4 Co4 -179.5(4) . . . . ?
O3_4 S1_4 C6_4 C1_4 -160.0(10) . . . . ?
O3_4 S1_4 C6_4 C5_4 22.1(11) . . . . ?
C1_4 C2_4 C3_4 C4_4 -8(2) . . . . ?
C2_4 S1_3 O2_3 Co3 -58.4(7) . . . . ?
C2_4 S1_3 C6_3 C1_3 83.5(11) . . . . ?
C2_4 S1_3 C6_3 C5_3 -95.8(11) . . . . ?
C2_4 C1_4 C6_4 S1_4 179.5(9) . . . . ?
C2_4 C1_4 C6_4 C5_4 -2.8(19) . . . . ?
C2_4 C3_4 C4_4 C5_4 10(2) . . . . ?
C2_4 C3_4 C4_4 C7_4 -172.0(11) . . . . ?
C3_4 C4_4 C7_4 C8_4 57.2(12) . . . . ?
C3_4 C4_4 C7_4 C9_4 177.2(12) . . . . ?
C3_4 C4_4 C7_4 C10_4 -62.9(12) . . . . ?
C5_4 C4_4 C7_4 C8_4 -124.8(12) . . . . ?
C5_4 C4_4 C7_4 C9_4 -4.8(12) . . . . ?
C5_4 C4_4 C7_4 C10_4 115.1(12) . . . . ?
C6_4 S1_4 O2_4 Co4 61.6(6) . . . . ?
C6_4 C1_4 C2_4 S1_3 179.3(9) . . . . ?
C6_4 C1_4 C2_4 C3_4 4(2) . . . . ?
C6_4 C5_4 C4_4 C3_4 -8(2) . . . . ?
C6_4 C5_4 C4_4 C7_4 173.6(10) . . . . ?
C4_4 C5_4 C6_4 S1_4 -176.9(10) . . . . ?
C4_4 C5_4 C6_4 C1_4 5(2) . . . . ?
N1_5 N2_5 N3_5 C2_5 0.9(13) . . . . ?
N1_5 C1_5 C2_5 N3_5 -1.0(14) . . . . ?
N1_5 C1_5 C2_5 C4_5 176.8(13) . . . . ?
N2_5 N1_5 C1_5 C2_5 1.6(13) . . . . ?
N2_5 N3_5 C2_5 C1_5 0.1(14) . . . . ?
N2_5 N3_5 C2_5 C4_5 -177.8(12) . . . . ?
N3_5 C2_5 C4_5 C3_5 5(2) . . . . ?
N3_5 C2_5 C4_5 C5_5 -179.4(14) . . . . ?
N4_5 N5_5 N6_5 C9_5 0.8(12) . . . . ?
N5_5 N4_5 C10_5 C9_5 -1.1(13) . . . . ?
N5_5 N6_5 C9_5 C8_5 -178.4(12) . . . . ?
N5_5 N6_5 C9_5 C10_5 -1.4(13) . . . . ?
N6_5 C9_5 C10_5 N4_5 1.5(14) . . . . ?
C1_5 N1_5 N2_5 Co3 -175.8(7) . . . . ?
C1_5 N1_5 N2_5 N3_5 -1.5(12) . . . . ?
C1_5 C2_5 C4_5 C3_5 -172.4(13) . . . . ?
C1_5 C2_5 C4_5 C5_5 3(2) . . . . ?
C2_5 C4_5 C5_5 C6_5 -178.6(16) . . . . ?
C3_5 C4_5 C5_5 C6_5 -3(3) . . . . ?
C3_5 C8_5 C9_5 N6_5 174.2(12) . . . . ?
C3_5 C8_5 C9_5 C10_5 -2(2) . . . . ?
C4_5 C3_5 C8_5 C7_5 0(2) . . . . ?
C4_5 C3_5 C8_5 C9_5 175.0(12) . . . . ?
C4_5 C5_5 C6_5 C7_5 0(3) . . . . ?
C5_5 C6_5 C7_5 C8_5 3(3) . . . . ?
C6_5 C7_5 C8_5 C3_5 -3(2) . . . . ?
C6_5 C7_5 C8_5 C9_5 -177.9(15) . . . . ?
C7_5 C8_5 C9_5 N6_5 -11(2) . . . . ?
C7_5 C8_5 C9_5 C10_5 172.4(14) . . . . ?
C8_5 C3_5 C4_5 C2_5 178.3(12) . . . . ?
C8_5 C3_5 C4_5 C5_5 3(2) . . . . ?
C8_5 C9_5 C10_5 N4_5 178.4(12) . . . . ?
C10_5 N4_5 N5_5 Co8 -179.5(7) . . . . ?
C10_5 N4_5 N5_5 N6_5 0.1(12) . . . . ?
N1_6 N2_6 N3_6 C2_6 2.4(14) . . . . ?
N1_6 C1_6 C2_6 N3_6 0.8(15) . . . . ?
N1_6 C1_6 C2_6 C4_6 176.3(12) . . . . ?
N2_6 N1_6 C1_6 C2_6 0.7(15) . . . . ?
N2_6 N3_6 C2_6 C1_6 -2.0(15) . . . . ?
N2_6 N3_6 C2_6 C4_6 -177.5(11) . . . . ?
N3_6 C2_6 C4_6 C3_6 -5.3(17) . . . . ?
N3_6 C2_6 C4_6 C5_6 175.7(10) . . . . ?
N4_6 N5_6 N6_6 Co2 -171.8(7) . . . . ?
N4_6 N5_6 N6_6 C10_6 -0.1(14) . . . . ?
N4_6 C9_6 C10_6 N6_6 -0.9(16) . . . . ?
N5_6 N4_6 C9_6 C8_6 -178.7(10) . . . . ?
N5_6 N4_6 C9_6 C10_6 0.9(15) . . . . ?
N5_6 N6_6 C10_6 C9_6 0.6(15) . . . . ?
C1_6 N1_6 N2_6 Co5 -175.5(8) . . . . ?
C1_6 N1_6 N2_6 N3_6 -2.0(14) . . . . ?
C1_6 C2_6 C4_6 C3_6 180.0(11) . . . . ?
C1_6 C2_6 C4_6 C5_6 1.0(18) . . . . ?
C2_6 C4_6 C5_6 C6_6 178.9(10) . . . . ?
C3_6 C4_6 C5_6 C6_6 0.0 . . . . ?
C3_6 C8_6 C9_6 N4_6 -1.8(16) . . . . ?
C3_6 C8_6 C9_6 C10_6 178.6(12) . . . . ?
C4_6 C3_6 C8_6 C7_6 0.0 . . . . ?
C4_6 C3_6 C8_6 C9_6 -177.5(10) . . . . ?
C4_6 C5_6 C6_6 C7_6 0.0 . . . . ?
C5_6 C6_6 C7_6 C8_6 0.0 . . . . ?
C6_6 C7_6 C8_6 C3_6 0.0 . . . . ?
C6_6 C7_6 C8_6 C9_6 177.6(9) . . . . ?
C7_6 C8_6 C9_6 N4_6 -179.4(10) . . . . ?
C7_6 C8_6 C9_6 C10_6 1.1(18) . . . . ?
C8_6 C3_6 C4_6 C2_6 -179.0(10) . . . . ?
C8_6 C3_6 C4_6 C5_6 0.0 . . . . ?
C8_6 C9_6 C10_6 N6_6 178.6(12) . . . . ?
C9_6 N4_6 N5_6 Co3 -170.2(10) . . . . ?
C9_6 N4_6 N5_6 N6_6 -0.4(14) . . . . ?
S1_7 C2_8 C3_8 C4_8 -178.0(12) . . . . ?
O1_7 C1_7 C2_7 C3_7 -179.3(9) . . . . ?
O1_7 C1_7 C2_7 S1_10 0.0(16) . . . . ?
O1_7 C1_7 C6_7 S1_7 1.0(15) . . . . ?
O1_7 C1_7 C6_7 C5_7 176.8(10) . . . . ?
O2_7 S1_7 C6_7 C1_7 -34.0(10) . . . . ?
O2_7 S1_7 C6_7 C5_7 149.8(8) . . . . ?
O2_7 S1_7 C2_8 C1_8 30.5(13) . . . . ?
O2_7 S1_7 C2_8 C3_8 -149.4(10) . . . . ?
O3_7 S1_7 O2_7 Co5 -178.7(5) . . . . ?
O3_7 S1_7 C6_7 C1_7 -161.1(9) . . . . ?
O3_7 S1_7 C6_7 C5_7 22.7(10) . . . . ?
O3_7 S1_7 C2_8 C1_8 157.0(11) . . . . ?
O3_7 S1_7 C2_8 C3_8 -22.8(13) . . . . ?
C1_7 C2_7 C3_7 C4_7 1.2(17) . . . . ?
C1_7 C2_7 S1_10 O2_10 33.9(12) . . . . ?
C1_7 C2_7 S1_10 O3_10 160.8(10) . . . . ?
C1_7 C2_7 S1_10 C6_10 -84.7(11) . . . . ?
C2_7 C1_7 C6_7 S1_7 -178.7(8) . . . . ?
C2_7 C1_7 C6_7 C5_7 -2.9(16) . . . . ?
C2_7 C3_7 C4_7 C5_7 -0.5(17) . . . . ?
C2_7 C3_7 C4_7 C7_7 178.7(11) . . . . ?
C2_7 S1_10 O2_10 Co8 -56.9(7) . . . . ?
C2_7 S1_10 C6_10 C1_10 80.2(11) . . . . ?
C2_7 S1_10 C6_10 C5_10 -97.8(10) . . . . ?
C3_7 C2_7 S1_10 O2_10 -146.8(8) . . . . ?
C3_7 C2_7 S1_10 O3_10 -19.9(10) . . . . ?
C3_7 C2_7 S1_10 C6_10 94.6(10) . . . . ?
C3_7 C4_7 C5_7 C6_7 -1.8(17) . . . . ?
C3_7 C4_7 C7_7 C8_7 3.9(17) . . . . ?
C3_7 C4_7 C7_7 C9_7 -116.8(14) . . . . ?
C3_7 C4_7 C7_7 C10_7 122.8(13) . . . . ?
C4_7 C5_7 C6_7 S1_7 179.7(9) . . . . ?
C4_7 C5_7 C6_7 C1_7 3.7(17) . . . . ?
C5_7 C4_7 C7_7 C8_7 -176.9(12) . . . . ?
C5_7 C4_7 C7_7 C9_7 62.4(16) . . . . ?
C5_7 C4_7 C7_7 C10_7 -58.0(16) . . . . ?
C6_7 S1_7 O2_7 Co5 58.9(7) . . . . ?
C6_7 S1_7 C2_8 C1_8 -89.5(12) . . . . ?
C6_7 S1_7 C2_8 C3_8 90.6(12) . . . . ?
C6_7 C1_7 C2_7 C3_7 0.4(16) . . . . ?
C6_7 C1_7 C2_7 S1_10 179.6(8) . . . . ?
C7_7 C4_7 C5_7 C6_7 179.0(10) . . . . ?
S1_8 C2_9 C3_9 C4_9 179.0(11) . . . . ?
O1_8 C1_8 C2_8 S1_7 -0.4(19) . . . . ?
O1_8 C1_8 C2_8 C3_8 179.4(12) . . . . ?
O1_8 C1_8 C6_8 S1_8 -1(2) . . . . ?
O1_8 C1_8 C6_8 C5_8 -179.6(12) . . . . ?
O2_8 S1_8 C6_8 C1_8 -29.5(14) . . . . ?
O2_8 S1_8 C6_8 C5_8 149.1(9) . . . . ?
O2_8 S1_8 C2_9 C1_9 38.7(11) . . . . ?
O2_8 S1_8 C2_9 C3_9 -141.0(9) . . . . ?
O3_8 S1_8 O2_8 Co6 -179.1(4) . . . . ?
O3_8 S1_8 C6_8 C1_8 -156.9(11) . . . . ?
O3_8 S1_8 C6_8 C5_8 21.7(11) . . . . ?
O3_8 S1_8 C2_9 C1_9 165.3(9) . . . . ?
O3_8 S1_8 C2_9 C3_9 -14.4(10) . . . . ?
C1_8 C2_8 C3_8 C4_8 2(2) . . . . ?
C2_8 S1_7 O2_7 Co5 -57.2(7) . . . . ?
C2_8 S1_7 C6_7 C1_7 85.7(10) . . . . ?
C2_8 S1_7 C6_7 C5_7 -90.6(9) . . . . ?
C2_8 C1_8 C6_8 S1_8 177.7(9) . . . . ?
C2_8 C1_8 C6_8 C5_8 -1(2) . . . . ?
C2_8 C3_8 C4_8 C5_8 -4(2) . . . . ?
C2_8 C3_8 C4_8 C7_8 -173.8(13) . . . . ?
C3_8 C4_8 C5_8 C6_8 4(2) . . . . ?
C3_8 C4_8 C7_8 C8_8 48.2(16) . . . . ?
C3_8 C4_8 C7_8 C9_8 -65.2(16) . . . . ?
C3_8 C4_8 C7_8 C10_8 164.2(13) . . . . ?
C4_8 C5_8 C6_8 S1_8 179.7(11) . . . . ?
C4_8 C5_8 C6_8 C1_8 -2(2) . . . . ?
C5_8 C4_8 C7_8 C8_8 -120.2(14) . . . . ?
C5_8 C4_8 C7_8 C9_8 126.4(14) . . . . ?
C5_8 C4_8 C7_8 C10_8 -4.2(19) . . . . ?
C6_8 S1_8 O2_8 Co6 58.0(7) . . . . ?
C6_8 S1_8 C2_9 C1_9 -78.5(10) . . . . ?
C6_8 S1_8 C2_9 C3_9 101.8(10) . . . . ?
C6_8 C1_8 C2_8 S1_7 -179.2(10) . . . . ?
C6_8 C1_8 C2_8 C3_8 0.6(19) . . . . ?
C7_8 C4_8 C5_8 C6_8 172.7(12) . . . . ?
S1_9 C2_10 C3_10 C4_10 174.8(10) . . . . ?
O1_9 C1_9 C2_9 S1_8 0.6(17) . . . . ?
O1_9 C1_9 C2_9 C3_9 -179.8(11) . . . . ?
O1_9 C1_9 C6_9 S1_9 0.5(16) . . . . ?
O1_9 C1_9 C6_9 C5_9 179.6(11) . . . . ?
O2_9 S1_9 C6_9 C1_9 -37.9(10) . . . . ?
O2_9 S1_9 C6_9 C5_9 142.9(9) . . . . ?
O2_9 S1_9 C2_10 C1_10 29.9(9) . . . . ?
O2_9 S1_9 C2_10 C3_10 -145.5(7) . . . . ?
O3_9 S1_9 O2_9 Co7 -180.0(5) . . . . ?
O3_9 S1_9 C6_9 C1_9 -165.1(9) . . . . ?
O3_9 S1_9 C6_9 C5_9 15.6(10) . . . . ?
O3_9 S1_9 C2_10 C1_10 158.0(7) . . . . ?
O3_9 S1_9 C2_10 C3_10 -17.4(8) . . . . ?
C1_9 C2_9 C3_9 C4_9 -1(2) . . . . ?
C2_9 S1_8 O2_8 Co6 -58.3(7) . . . . ?
C2_9 S1_8 C6_8 C1_8 88.2(13) . . . . ?
C2_9 S1_8 C6_8 C5_8 -93.2(11) . . . . ?
C2_9 C1_9 C6_9 S1_9 -177.6(8) . . . . ?
C2_9 C1_9 C6_9 C5_9 1.5(16) . . . . ?
C2_9 C3_9 C4_9 C5_9 3(2) . . . . ?
C2_9 C3_9 C4_9 C7_9 -179.4(13) . . . . ?
C3_9 C4_9 C5_9 C6_9 -4(2) . . . . ?
C3_9 C4_9 C7_9 C8_9 59(2) . . . . ?
C3_9 C4_9 C7_9 C9_9 -58(2) . . . . ?
C3_9 C4_9 C7_9 C10_9 -171.4(15) . . . . ?
C4_9 C5_9 C6_9 S1_9 -179.8(10) . . . . ?
C4_9 C5_9 C6_9 C1_9 1.0(18) . . . . ?
C5_9 C4_9 C7_9 C8_9 -124.1(16) . . . . ?
C5_9 C4_9 C7_9 C9_9 118.7(15) . . . . ?
C5_9 C4_9 C7_9 C10_9 6(2) . . . . ?
C6_9 S1_9 O2_9 Co7 59.9(7) . . . . ?
C6_9 S1_9 C2_10 C1_10 -89.1(8) . . . . ?
C6_9 S1_9 C2_10 C3_10 95.4(8) . . . . ?
C6_9 C1_9 C2_9 S1_8 178.6(8) . . . . ?
C6_9 C1_9 C2_9 C3_9 -1.8(17) . . . . ?
C7_9 C4_9 C5_9 C6_9 179.2(13) . . . . ?
N1_11 N2_11 N3_11 C2_11 0.6(14) . . . . ?
N1_11 C1_11 C2_11 N3_11 0.8(16) . . . . ?
N1_11 C1_11 C2_11 C4_11 179.4(12) . . . . ?
N2_11 N1_11 C1_11 C2_11 -0.4(15) . . . . ?
N2_11 N3_11 C2_11 C1_11 -0.9(15) . . . . ?
N2_11 N3_11 C2_11 C4_11 -179.4(12) . . . . ?
N3_11 C2_11 C4_11 C3_11 18.4(18) . . . . ?
N3_11 C2_11 C4_11 C5_11 -163.5(12) . . . . ?
N4_11 N5_11 N6_11 Co2 -175.0(7) . . . 2_676 ?
N4_11 N5_11 N6_11 C10_11 2.9(14) . . . . ?
N4_11 C9_11 C10_11 N6_11 2.0(16) . . . . ?
N5_11 N4_11 C9_11 C8_11 -178.3(11) . . . . ?
N5_11 N4_11 C9_11 C10_11 -0.2(15) . . . . ?
N5_11 N6_11 C10_11 C9_11 -3.1(16) . . . . ?
C1_11 N1_11 N2_11 Co7 178.7(8) . . . . ?
C1_11 N1_11 N2_11 N3_11 -0.2(13) . . . . ?
C1_11 C2_11 C4_11 C3_11 -159.9(12) . . . . ?
C1_11 C2_11 C4_11 C5_11 18.2(18) . . . . ?
C2_11 C4_11 C5_11 C6_11 -178.1(10) . . . . ?
C3_11 C4_11 C5_11 C6_11 0.0 . . . . ?
C3_11 C8_11 C9_11 N4_11 -20.3(17) . . . . ?
C3_11 C8_11 C9_11 C10_11 162.1(13) . . . . ?
C4_11 C3_11 C8_11 C7_11 0.0 . . . . ?
C4_11 C3_11 C8_11 C9_11 -179.7(10) . . . . ?
C4_11 C5_11 C6_11 C7_11 0.0 . . . . ?
C5_11 C6_11 C7_11 C8_11 0.0 . . . . ?
C6_11 C7_11 C8_11 C3_11 0.0 . . . . ?
C6_11 C7_11 C8_11 C9_11 179.7(10) . . . . ?
C7_11 C8_11 C9_11 N4_11 160.1(11) . . . . ?
C7_11 C8_11 C9_11 C10_11 -17.6(19) . . . . ?
C8_11 C3_11 C4_11 C2_11 178.1(10) . . . . ?
C8_11 C3_11 C4_11 C5_11 0.0 . . . . ?
C8_11 C9_11 C10_11 N6_11 179.9(13) . . . . ?
C9_11 N4_11 N5_11 Co1 -175.7(10) . . . 2_676 ?
C9_11 N4_11 N5_11 N6_11 -1.6(14) . . . . ?
N1_12 N2_12 N3_12 C2_12 1.2(13) . . . . ?
N1_12 C1_12 C2_12 N3_12 0.9(16) . . . . ?
N1_12 C1_12 C2_12 C4_12 -179.2(13) . . . . ?
N2_12 N1_12 C1_12 C2_12 -0.1(14) . . . . ?
N2_12 N3_12 C2_12 C1_12 -1.3(15) . . . . ?
N2_12 N3_12 C2_12 C4_12 178.8(13) . . . . ?
N3_12 C2_12 C4_12 C3_12 22(2) . . . . ?
N3_12 C2_12 C4_12 C5_12 -160.7(15) . . . . ?
N4_12 N5_12 N6_12 Co6 -178.1(7) . . . . ?
N4_12 N5_12 N6_12 C10_12 -0.5(13) . . . . ?
N4_12 C9_12 C10_12 N6_12 -1.0(15) . . . . ?
N5_12 N4_12 C9_12 C8_12 -179.2(12) . . . . ?
N5_12 N4_12 C9_12 C10_12 0.7(14) . . . . ?
N5_12 N6_12 C10_12 C9_12 1.0(14) . . . . ?
C1_12 N1_12 N2_12 Co1 178.9(8) . . . 2_676 ?
C1_12 N1_12 N2_12 N3_12 -0.7(13) . . . . ?
C1_12 C2_12 C4_12 C3_12 -157.5(13) . . . . ?
C1_12 C2_12 C4_12 C5_12 19(2) . . . . ?
C2_12 C4_12 C5_12 C6_12 -178.4(15) . . . . ?
C3_12 C4_12 C5_12 C6_12 -2(2) . . . . ?
C3_12 C8_12 C9_12 N4_12 -21(2) . . . . ?
C3_12 C8_12 C9_12 C10_12 158.9(14) . . . . ?
C4_12 C3_12 C8_12 C7_12 0(2) . . . . ?
C4_12 C3_12 C8_12 C9_12 -178.3(13) . . . . ?
C4_12 C5_12 C6_12 C7_12 5(3) . . . . ?
C5_12 C6_12 C7_12 C8_12 -6(3) . . . . ?
C6_12 C7_12 C8_12 C3_12 3(3) . . . . ?
C6_12 C7_12 C8_12 C9_12 -178.6(16) . . . . ?
C7_12 C8_12 C9_12 N4_12 160.8(15) . . . . ?
C7_12 C8_12 C9_12 C10_12 -19(2) . . . . ?
C8_12 C3_12 C4_12 C2_12 176.3(13) . . . . ?
C8_12 C3_12 C4_12 C5_12 -1(2) . . . . ?
C8_12 C9_12 C10_12 N6_12 178.9(14) . . . . ?
C9_12 N4_12 N5_12 Co7 176.8(9) . . . . ?
C9_12 N4_12 N5_12 N6_12 -0.2(13) . . . . ?
C2_13 N1_13 C1_13 O1_13 -8(3) . . . . ?
C3_13 N1_13 C1_13 O1_13 180(2) . . . . ?
S1_10 C2_7 C3_7 C4_7 -178.1(9) . . . . ?
O1_10 C1_10 C2_10 S1_9 7.0(13) . . . . ?
O1_10 C1_10 C2_10 C3_10 -177.9(10) . . . . ?
O1_10 C1_10 C6_10 S1_10 1.1(16) . . . . ?
O1_10 C1_10 C6_10 C5_10 179.0(11) . . . . ?
O2_10 S1_10 C6_10 C1_10 -38.2(11) . . . . ?
O2_10 S1_10 C6_10 C5_10 143.7(9) . . . . ?
O3_10 S1_10 O2_10 Co8 179.7(4) . . . . ?
O3_10 S1_10 C6_10 C1_10 -163.0(9) . . . . ?
O3_10 S1_10 C6_10 C5_10 19.0(11) . . . . ?
C1_10 C2_10 C3_10 C4_10 -0.5(12) . . . . ?
C2_10 S1_9 O2_9 Co7 -58.2(7) . . . . ?
C2_10 S1_9 C6_9 C1_9 81.3(10) . . . . ?
C2_10 S1_9 C6_9 C5_9 -97.9(9) . . . . ?
C2_10 C1_10 C6_10 S1_10 -177.2(7) . . . . ?
C2_10 C1_10 C6_10 C5_10 0.7(16) . . . . ?
C2_10 C3_10 C4_10 C5_10 -0.4(16) . . . . ?
C2_10 C3_10 C4_10 C7_10 -180.0(9) . . . . ?
C3_10 C4_10 C5_10 C6_10 1.5(19) . . . . ?
C3_10 C4_10 C7_10 C8_10 -7.1(18) . . . . ?
C3_10 C4_10 C7_10 C9_10 -121.0(13) . . . . ?
C3_10 C4_10 C7_10 C10_10 128.5(14) . . . . ?
C3_10 C4_10 C7_10 C9A_10 167.1(13) . . . . ?
C3_10 C4_10 C7_10 C10A_10 61.4(14) . . . . ?
C3_10 C4_10 C7_10 C8A_10 -49.5(17) . . . . ?
C4_10 C5_10 C6_10 S1_10 176.3(10) . . . . ?
C4_10 C5_10 C6_10 C1_10 -1.7(19) . . . . ?
C5_10 C4_10 C7_10 C8_10 173.4(14) . . . . ?
C5_10 C4_10 C7_10 C9_10 59.5(16) . . . . ?
C5_10 C4_10 C7_10 C10_10 -51.0(18) . . . . ?
C5_10 C4_10 C7_10 C9A_10 -12.4(19) . . . . ?
C5_10 C4_10 C7_10 C10A_10 -118.2(14) . . . . ?
C5_10 C4_10 C7_10 C8A_10 131.0(15) . . . . ?
C6_10 S1_10 O2_10 Co8 60.7(6) . . . . ?
C6_10 C1_10 C2_10 S1_9 -174.7(9) . . . . ?
C6_10 C1_10 C2_10 C3_10 0.4(11) . . . . ?
C7_10 C4_10 C5_10 C6_10 -179.0(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1202 electrons were
found in a volume of 4570Å³ in 3 voids per unit cell.
This is consistent with the presence of
28[C3H7NO], 6[CH3OH] per Asymmetric Unit
which account for 1228 electrons
per unit cell.
;
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 -0.428 -0.995 -0.755 4252.2 1096.5 '28 C3H7NO'
2 0.000 0.500 0.000 300.2 104.5 '6 CH3OH'
3 0.250 0.612 0.804 8.8 0.0 ?
4 0.750 0.388 0.196 8.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT341_eric684             
;
PROBLEM: Low Bond Precision on C-C Bonds ...............
0.01817 Ang.
RESPONSE: Low resolution data yields low precision bond metrics.
;
_vrf_PLAT420_eric684             
;
PROBLEM: D-H Bond Without Acceptor O1
--H1
.
Please Check
RESPONSE: Acceptor is most likely solvents that we have treated
as diffuse contributions using SQUEEZE
;
_vrf_THETM01_eric684             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOPs, this compound consistently deposits
as weakly diffracting crystals. The data herein represent the best
of several trials.
;
_vrf_PLAT213_eric684             
;
PROBLEM: Atom C10_1           has ADP max/min Ratio .....        4.4 prolat
RESPONSE: Severe disorder at the t-Bu moieties that cannot 
be satisfactorily modeled.
;
