# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2192093'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2022-07-22 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2021-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_THETM01_2                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystals were weakly 
diffracting, even with prolonged 
exposure times using Cu radiation. 
Data was collected on the largest 
crystal available, though no 
reflections were observed at higher 
resolution. However, the identity of 
the structure was clearly established 
without issue.

;
_vrf_PLAT084_2                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: The crystals were weakly 
diffracting, even with prolonged 
exposure times using Cu radiation. 
Data was collected on the largest 
crystal available, though no 
reflections were observed at higher 
resolution. This had a detrimental 
effect on the quality of the data. 
However, the identity of the 
structure was clearly established 
without issue.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C624 H504 Co32 N48 O126 S24'
_chemical_formula_sum            'C624 H504 Co32 N48 O126 S24'
_chemical_formula_weight         13345.65
_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'
H H 0.0000 0.0000 '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'
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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   37.1152(8)
_cell_length_b                   37.1152(8)
_cell_length_c                   191.198(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     228095(11)
_cell_formula_units_Z            6.00012
_cell_measurement_reflns_used    22111
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      41.7780
_cell_measurement_theta_min      2.7300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.228
_exptl_absorpt_correction_T_max  0.05309
_exptl_absorpt_correction_T_min  0.00518
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             41040
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
21 -16 55 0.1297
-21 16 -55 0.1297
-5 -11 -93 0.1130
-4 18 74 0.1225
-13 4 103 0.1334
14 4 -75 0.1048
14 -2 -99 0.1205
-14 -7 60 0.1112
-9 -15 -7 0.0881
-2 -17 -64 0.1105
23 -16 -23 0.1383
-24 13 3 0.1495
-22 5 -32 0.1260
-11 -8 -72 0.1042
5 -11 111 0.1312
5 -22 22 0.1330
3 -21 -35 0.1231
-5 17 -84 0.1332
2 5 118 0.1413
-2 -4 -120 0.1259
-5 9 116 0.1195
-7 -13 64 0.1172
7 2 -114 0.1231
-22 6 40 0.1313
-21 1 14 0.1184
22 -19 9 0.1327
14 -15 88 0.1274
13 -23 38 0.1394
-17 -6 13 0.1005
-19 3 59 0.1252

_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.227
_exptl_crystal_size_rad          0.133
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
20.7454 -15.6790 54.6471 0.9818 0.1819 -0.0542
-20.7454 15.6790 -54.6471 -0.9818 -0.1819 0.0542
-5.0717 -10.6128 -92.6274 -0.2937 -0.0536 0.9544
-4.0739 18.4447 73.5834 -0.1357 -0.0260 -0.9904
-13.0338 3.7993 103.2115 -0.2504 0.8438 -0.4747
14.1698 4.0817 -75.3819 0.2839 -0.9585 0.0246
13.5091 -2.2175 -99.2605 0.2620 -0.8832 0.3890
-13.7881 -6.9308 60.0828 -0.2805 0.9476 0.1531
-8.9398 -14.8533 -7.4987 -0.1967 0.6663 0.7192
-1.8556 -16.9028 -63.5274 -0.0606 0.2076 0.9763
23.1304 -15.9719 -22.8862 0.8905 -0.3151 0.3283
-24.0805 12.5947 2.9522 -0.9392 0.3325 -0.0856
-22.1907 4.9666 -31.6437 -0.8855 0.3139 0.3427
-11.2426 -8.2896 -71.9576 -0.4811 0.1711 0.8598
4.5058 -10.8421 110.7618 0.5039 0.8218 -0.2661
4.6615 -22.4693 21.6674 0.4084 0.6674 0.6227
3.1780 -21.3847 -35.3209 0.2176 0.3565 0.9086
-5.0959 17.2238 -84.2926 -0.5201 -0.8488 -0.0950
1.6990 5.1961 118.4319 0.2831 0.4607 -0.8412
-1.9271 -4.1456 -119.8984 -0.3036 -0.4941 0.8147
-5.0604 8.5524 115.9255 0.0134 0.5406 -0.8411
-6.8684 -13.4344 63.9918 0.0255 0.9661 0.2568
7.2348 1.5371 -114.4279 -0.0232 -0.9006 0.4339
-22.0150 5.8434 40.1281 -0.7236 0.6866 -0.0713
-21.0450 0.6317 13.8666 -0.7040 0.6683 0.2403
22.3102 -18.8964 8.6849 0.9597 -0.0249 0.2801
13.8622 -15.3799 88.2244 0.8169 0.5613 -0.1325
13.4059 -22.8069 38.1729 0.7523 0.5174 0.4078
-17.2036 -5.8339 13.2319 -0.5154 0.7493 0.4159
-19.4939 2.5888 59.3494 -0.5637 0.8204 -0.0957

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.849
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       195
_diffrn_reflns_limit_l_min       -215
_diffrn_reflns_number            378068
_diffrn_reflns_point_group_measured_fraction_full 0.849
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         61.167
_diffrn_reflns_theta_min         2.304
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.849
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  33.00   0.50   10.00    --    0.00 -77.00 -90.00  108
  2  ω    -23.00  74.00   0.50   10.00    --    0.00  37.00  90.00  194
  3  ω     11.00  99.00   0.50   50.00    --   81.69 -77.00  90.00  176
  4  ω     97.00 155.00   0.50   50.00    --   81.69 125.00 120.00  116
  5  ω     27.00 113.00   0.50   50.00    --   81.69-125.00  90.00  172
  6  ω     24.00 114.00   0.50   50.00    --   81.69 -77.00-180.00  180
  7  ω      9.00 110.00   0.50   50.00    --   81.69 -30.00-150.00  202
  8  ω    103.00 158.00   0.50   50.00    --   81.69  77.00 -90.00  110
  9  ω     57.00 113.00   0.50   50.00    --   81.69-125.00   0.00  112
 10  ω     42.00 155.00   0.50   50.00    --   81.69  15.00-120.00  226
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0346878000
_diffrn_orient_matrix_UB_12      -0.0087835000
_diffrn_orient_matrix_UB_13      0.0022781000
_diffrn_orient_matrix_UB_21      -0.0289543000
_diffrn_orient_matrix_UB_22      -0.0302778000
_diffrn_orient_matrix_UB_23      0.0056335000
_diffrn_orient_matrix_UB_31      -0.0159891000
_diffrn_orient_matrix_UB_32      -0.0361301000
_diffrn_orient_matrix_UB_33      -0.0052884000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19283
_reflns_number_total             38980
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1459
_refine_ls_number_reflns         38980
_refine_ls_number_restraints     352
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.1365
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.005
_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          0.3467
_refine_ls_wR_factor_ref         0.3780
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 S1-O2
 1.45 with sigma of 0.01
 C138-C139
 1.55 with sigma of 0.01
 C18-C17
 1.5 with sigma of 0.01
 H4-H9A
 -2.1 with sigma of 0.01
 C29-C27 = C29A-C27 = C28-C27 = C28A-C27 = C30-C27 = C30A-C27
 1.45 with sigma of 0.01
 C30-C29
 2.51 with sigma of 0.02
 C30-C28
 2.51 with sigma of 0.02
 C28A-C30A
 2.51 with sigma of 0.02
 C29A-C28A
 2.51 with sigma of 0.02
3. Restrained planarity
 C138, C149, N150, C151, C152, C153, C154, N155, C156, C157, C158
 with sigma of 0.05
4. Uiso/Uaniso restraints and constraints
N80 \\sim C81 \\sim C82 \\sim C83 \\sim C79: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C59 \\sim C63 \\sim C62 \\sim C61 \\sim N60: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
N155 \\sim C154 \\sim C158 \\sim C157 \\sim C156: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
C151 \\sim C152 \\sim C153 \\sim C149 \\sim N150: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
N90 \\sim C89 \\sim C93 \\sim C92 \\sim C91: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
N110 \\sim C109 \\sim C113 \\sim C111 \\sim C112: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
N55 \\sim C54 \\sim C58 \\sim C57 \\sim C56: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C29 \\sim C28 \\sim C29A \\sim C28A \\sim C30 \\sim C30A \\sim C27: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(N140) = Uanis(C139) = Uanis(C143) = Uanis(C142) = Uanis(C141)
Uanis(C97) = Uanis(C96)
5. Rigid body (RIGU) restrains
 N125, C126, C127, C128, C124
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C10, C7, C8, C9
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
6. Others
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(C30A)=Sof(H30D)=
 Sof(H30E)=Sof(H30F)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Fixed Sof: C52(0.5) H52(0.5) C53(0.5) H53(0.5) C49(0.5) N50(0.5) C51(0.5)
 H51(0.5) C54(0.5) C58(0.5) H58(0.5) C57(0.5) H57(0.5) C56(0.5) H56(0.5)
 N55(0.5) C59(0.5) C63(0.5) H63(0.5) C62(0.5) H62(0.5) C61(0.5) H61(0.5)
 N60(0.5) C67(0.5) H67(0.5) C68(0.5) H68(0.5) C64(0.5) N65(0.5) C66(0.5)
 H66(0.5) C83(0.5) H83(0.5) C82(0.5) H82(0.5) C81(0.5) H81(0.5) N80(0.5)
 C79(0.5) C84(0.5) N85(0.5) C86(0.5) H86(0.5) C87(0.5) H87(0.5) C88(0.5)
 H88(0.5) C89(0.5) C93(0.5) H93(0.5) C92(0.5) H92(0.5) C91(0.5) H91(0.5)
 N90(0.5) C94(0.5) N95(0.5) C96(0.5) H96(0.5) C97(0.5) H97(0.5) C98(0.5)
 H98(0.5) C109(0.5) N110(0.5) C111(0.5) H111(0.5) C112(0.5) H112(0.5) C113(0.5)
 H113(0.5) N115(0.5) C114(0.5) C118(0.5) H118(0.5) C117(0.5) H117(0.5)
 C116(0.5) H116(0.5) C119(0.5) C123(0.5) H123(0.5) C122(0.5) H122(0.5)
 C121(0.5) H121(0.5) N120(0.5) C124(0.5) C128(0.5) H128(0.5) C127(0.5)
 H127(0.5) C126(0.5) H126(0.5) N125(0.5) N140(0.5) C141(0.5) H141(0.5)
 C142(0.5) H142(0.5) C143(0.5) H143(0.5) C139(0.5) C144(0.5) N145(0.5)
 C146(0.5) H146(0.5) C147(0.5) H147(0.5) C148(0.5) H148(0.5) C149(0.5)
 N150(0.5) C151(0.5) H151(0.5) C152(0.5) H152(0.5) C153(0.5) H153(0.5)
 N155(0.5) C154(0.5) C158(0.5) H158(0.5) C157(0.5) H157(0.5) C156(0.5) H156(0.5)
 Fixed X: H29D(0.51093) H29E(0.47122) H29F(0.470389)
 Fixed Y: H29D(0.548881) H29E(0.54012) H29F(0.50527)
 Fixed Z: H29D(0.57513) H29E(0.57088) H29F(0.575629)
7.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C14(H14), C16(H16), C24(H24), C26(H26), C34(H34), C36(H36),
 C43(H43), C42(H42), C46(H46), C45(H45), C52(H52), C53(H53), C51(H51), C58(H58),
  C57(H57), C56(H56), C63(H63), C62(H62), C61(H61), C67(H67), C68(H68),
 C66(H66), C75(H75), C76(H76), C72(H72), C73(H73), C83(H83), C82(H82), C81(H81),
  C86(H86), C87(H87), C88(H88), C93(H93), C92(H92), C91(H91), C96(H96),
 C97(H97), C98(H98), C103(H103), C102(H102), C106(H106), C105(H105), C111(H111),
  C112(H112), C113(H113), C118(H118), C117(H117), C116(H116), C123(H123),
 C122(H122), C121(H121), C128(H128), C127(H127), C126(H126), C132(H132),
 C133(H133), C135(H135), C136(H136), C141(H141), C142(H142), C143(H143),
 C146(H146), C147(H147), C148(H148), C151(H151), C152(H152), C153(H153),
 C158(H158), C157(H157), C156(H156)
7.b Fitted pentagon refined as free rotating group:
 C52(C53,C49,N50,C51), C54(C58,C57,C56,N55), C59(C63,C62,C61,N60), C67(C68,C64,
 N65,C66), C83(C82,C81,N80,C79), C84(N85,C86,C87,C88), C89(C93,C92,C91,N90),
 C94(N95,C96,C97,C98), C109(N110,C111,C112,C113), N115(C114,C118,C117,C116),
 C119(C123,C122,C121,N120), C124(C128,C127,C126,N125), N140(C141,C142,C143,
 C139), C149(N150,C151,C152,C153), N155(C154,C158,C157,C156)
7.c Fitted hexagon refined as free rotating group:
 C32(C33,C34,C35,C36,C31), C43(C42,C41,C46,C45,C44), C74(C75,C76,C71,C72,C73),
 C103(C102,C101,C106,C105,C104), C132(C133,C134,C135,C136,C131)
7.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C28A(H28D,H28E,H28F), C30A(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.64323(3) 0.78289(3) 0.55225(2) 0.1164(3) Uani 1 1 d . . . . .
S1 S 0.59880(6) 0.78968(6) 0.56539(2) 0.1263(5) Uani 1 1 d D . . . .
O1 O 0.63203(13) 0.81301(14) 0.56064(2) 0.1236(12) Uani 1 1 d . . . . .
C1 C 0.5517(2) 0.7630(2) 0.56100(4) 0.1244(19) Uani 1 1 d . . . . .
Co2 Co 0.58764(3) 0.74456(3) 0.53977(2) 0.1188(3) Uani 1 1 d . . . . .
S2 S 0.49475(6) 0.71610(6) 0.54233(2) 0.1312(6) Uani 1 1 d . . . . .
O2 O 0.59417(16) 0.81354(16) 0.57080(2) 0.1410(15) Uani 1 1 d D . . . .
C2 C 0.5480(2) 0.7510(2) 0.55371(4) 0.1198(19) Uani 1 1 d . . . . .
Co3 Co 0.60857(3) 0.67595(4) 0.53999(2) 0.1193(3) Uani 1 1 d . . . . .
S3 S 0.53275(7) 0.58810(6) 0.54244(2) 0.1353(6) Uani 1 1 d . . . . .
O3 O 0.52990(15) 0.74192(15) 0.53796(2) 0.1317(14) Uani 1 1 d . . . . .
C3 C 0.5069(2) 0.7311(2) 0.55109(4) 0.1197(19) Uani 1 1 d . . . . .
Co4 Co 0.66329(3) 0.71415(3) 0.55263(2) 0.1168(3) Uani 1 1 d . . . . .
S4 S 0.63430(6) 0.66031(6) 0.56598(2) 0.1267(5) Uani 1 1 d . . . . .
O4 O 0.45790(15) 0.71690(17) 0.54069(3) 0.1457(16) Uani 1 1 d . . . . .
C4 C 0.4729(2) 0.7225(2) 0.55551(5) 0.130(2) Uani 1 1 d . . . . .
H4 H 0.4465 0.7092 0.5535 0.156 Uiso 1 1 calc DR . . . .
Co5 Co 0.68176(6) 0.77179(5) 0.48095(2) 0.1686(6) Uani 1 1 d . . . . .
O5 O 0.56877(14) 0.61174(14) 0.53809(2) 0.1249(13) Uani 1 1 d . . . . .
C5 C 0.4763(2) 0.7322(2) 0.56241(5) 0.133(2) Uani 1 1 d . . . . .
Co6 Co 1.0000 1.0000 0.56153(2) 0.1224(6) Uani 1 3 d S T P . .
O6 O 0.50800(16) 0.54440(15) 0.54074(3) 0.1417(15) Uani 1 1 d . . . . .
C6 C 0.5162(2) 0.7530(2) 0.56496(4) 0.129(2) Uani 1 1 d . . . . .
H6 H 0.5199 0.7609 0.5696 0.154 Uiso 1 1 calc R . . . .
O7 O 0.66914(14) 0.68194(15) 0.56128(2) 0.1265(13) Uani 1 1 d . . . . .
C7 C 0.4387(3) 0.7208(3) 0.56684(6) 0.165(3) Uani 1 1 d . U . . .
O8 O 0.64114(16) 0.63926(16) 0.57162(2) 0.1352(14) Uani 1 1 d . . . . .
C8 C 0.4389(4) 0.7611(4) 0.56871(7) 0.214(4) Uani 1 1 d . U . . .
H8A H 0.4662 0.7815 0.5703 0.321 Uiso 1 1 calc GR . . . .
H8B H 0.4190 0.7556 0.5724 0.321 Uiso 1 1 calc GR . . . .
H8C H 0.4317 0.7714 0.5647 0.321 Uiso 1 1 calc GR . . . .
O9 O 0.58042(13) 0.75725(14) 0.55009(2) 0.1239(12) Uani 1 1 d . . . . .
C9 C 0.3984(4) 0.6937(5) 0.56328(8) 0.233(5) Uani 1 1 d . U . . .
H9A H 0.3967 0.7072 0.5591 0.350 Uiso 1 1 calc DGR . . . .
H9B H 0.3759 0.6888 0.5664 0.350 Uiso 1 1 calc GR . . . .
H9C H 0.3964 0.6677 0.5621 0.350 Uiso 1 1 calc GR . . . .
O10 O 0.55501(13) 0.68023(13) 0.54204(2) 0.1179(12) Uani 1 1 d . . . . .
C10 C 0.4414(4) 0.7002(5) 0.57364(7) 0.225(5) Uani 1 1 d . U . . .
H10A H 0.4447 0.7179 0.5775 0.338 Uiso 1 1 calc GR . . . .
H10B H 0.4649 0.6960 0.5734 0.338 Uiso 1 1 calc GR . . . .
H10C H 0.4164 0.6739 0.5742 0.338 Uiso 1 1 calc GR . . . .
O11 O 0.60839(13) 0.65981(14) 0.55035(2) 0.1197(12) Uani 1 1 d . . . . .
C11 C 0.4845(2) 0.6647(2) 0.54185(4) 0.132(2) Uani 1 1 d . . . . .
O12 O 0.62882(13) 0.73262(13) 0.55896(2) 0.1175(12) Uani 1 1 d . . . . .
C12 C 0.5157(2) 0.6535(2) 0.54193(3) 0.1205(19) Uani 1 1 d . . . . .
O13 O 0.65904(14) 0.83368(14) 0.54626(3) 0.1264(13) Uani 1 1 d . . . . .
C13 C 0.5001(2) 0.6093(2) 0.54194(4) 0.130(2) Uani 1 1 d . . . . .
O14 O 0.61744(16) 0.80521(16) 0.53703(2) 0.1303(13) Uani 1 1 d . . . . .
C14 C 0.4568(3) 0.5809(3) 0.54171(5) 0.154(3) Uani 1 1 d . . . . .
H14 H 0.4477 0.5525 0.5417 0.184 Uiso 1 1 calc R . . . .
O15 O 0.59097(15) 0.73557(16) 0.52945(3) 0.1317(13) Uani 1 1 d . . . . .
C15 C 0.4277(3) 0.5929(3) 0.54145(5) 0.157(3) Uani 1 1 d . . . . .
O16 O 0.60888(15) 0.68615(17) 0.52963(3) 0.1325(14) Uani 1 1 d . . . . .
C16 C 0.4419(3) 0.6344(3) 0.54161(4) 0.146(2) Uani 1 1 d . . . . .
H16 H 0.4226 0.6434 0.5416 0.175 Uiso 1 1 calc R . . . .
O17 O 0.65850(16) 0.66908(15) 0.53744(2) 0.1284(13) Uani 1 1 d . . . . .
C17 C 0.3791(3) 0.5611(4) 0.54103(8) 0.189(4) Uani 1 1 d D . . . .
O18 O 0.69784(14) 0.69659(16) 0.54686(3) 0.1312(14) Uani 1 1 d . . . . .
C18 C 0.3627(4) 0.5735(5) 0.53460(8) 0.253(7) Uani 1 1 d D . . . .
H18A H 0.3608 0.5977 0.5357 0.379 Uiso 1 1 calc GR . . . .
H18B H 0.3357 0.5510 0.5334 0.379 Uiso 1 1 calc GR . . . .
H18C H 0.3814 0.5795 0.5307 0.379 Uiso 1 1 calc GR . . . .
O19 O 0.71958(14) 0.76341(19) 0.55519(2) 0.1282(13) Uani 1 1 d . . . . .
C19 C 0.3722(4) 0.5181(4) 0.54032(10) 0.259(7) Uani 1 1 d . . . . .
H19A H 0.3863 0.5165 0.5362 0.389 Uiso 1 1 calc GR . . . .
H19B H 0.3429 0.4988 0.5399 0.389 Uiso 1 1 calc GR . . . .
H19C H 0.3828 0.5113 0.5444 0.389 Uiso 1 1 calc GR . . . .
O20 O 0.70379(15) 0.81347(14) 0.55497(2) 0.1262(13) Uani 1 1 d . . . . .
C20 C 0.3599(3) 0.5674(5) 0.54743(8) 0.227(5) Uani 1 1 d . . . . .
H20A H 0.3751 0.5673 0.5515 0.340 Uiso 1 1 calc GR . . . .
H20B H 0.3316 0.5453 0.5478 0.340 Uiso 1 1 calc GR . . . .
H20C H 0.3607 0.5935 0.5471 0.340 Uiso 1 1 calc GR . . . .
O21 O 0.64154(13) 0.73983(14) 0.54410(2) 0.1196(12) Uani 1 1 d . . . . .
C21 C 0.5475(2) 0.5925(2) 0.55111(4) 0.133(2) Uani 1 1 d . . . . .
C22 C 0.5831(2) 0.6268(3) 0.55400(4) 0.128(2) Uani 1 1 d . . . . .
C23 C 0.5902(2) 0.6224(2) 0.56130(4) 0.132(2) Uani 1 1 d . . . . .
C24 C 0.5639(3) 0.5889(3) 0.56510(4) 0.145(2) Uani 1 1 d . . . . .
H24 H 0.5698 0.5882 0.5698 0.175 Uiso 1 1 calc R . . . .
C25 C 0.5286(3) 0.5557(3) 0.56235(6) 0.164(3) Uani 1 1 d . . . . .
C26 C 0.5209(3) 0.5579(3) 0.55547(6) 0.162(3) Uani 1 1 d . . . . .
H26 H 0.4974 0.5358 0.5535 0.194 Uiso 1 1 calc R . . . .
C27 C 0.5016(4) 0.5134(3) 0.56665(6) 0.196(4) Uani 1 1 d D U . . .
C28 C 0.5151(11) 0.5200(9) 0.57396(8) 0.237(12) Uani 0.484(15) 1 d D U . A 1
H28A H 0.5163 0.4963 0.5756 0.355 Uiso 0.484(15) 1 calc GR . . A 1
H28B H 0.4958 0.5239 0.5767 0.355 Uiso 0.484(15) 1 calc GR . . A 1
H28C H 0.5423 0.5443 0.5743 0.355 Uiso 0.484(15) 1 calc GR . . A 1
C29 C 0.4626(7) 0.5138(9) 0.56670(18) 0.228(11) Uani 0.484(15) 1 d D U . A 1
H29A H 0.4587 0.5229 0.5712 0.341 Uiso 0.484(15) 1 calc GR . . A 1
H29B H 0.4399 0.4863 0.5658 0.341 Uiso 0.484(15) 1 calc GR . . A 1
H29C H 0.4633 0.5325 0.5632 0.341 Uiso 0.484(15) 1 calc GR . . A 1
C30 C 0.4996(11) 0.4773(6) 0.56318(15) 0.213(10) Uani 0.484(15) 1 d D U . A 1
H30A H 0.5054 0.4831 0.5583 0.320 Uiso 0.484(15) 1 calc GR . . A 1
H30B H 0.4723 0.4536 0.5638 0.320 Uiso 0.484(15) 1 calc GR . . A 1
H30C H 0.5199 0.4716 0.5652 0.320 Uiso 0.484(15) 1 calc GR . . A 1
C32 C 0.61812(13) 0.72643(15) 0.56584(2) 0.1177(19) Uani 1 1 d . . . . .
C33 C 0.60533(14) 0.75142(13) 0.56917(2) 0.1196(19) Uani 1 1 d G . . . .
C34 C 0.59450(15) 0.74521(15) 0.57621(2) 0.131(2) Uani 1 1 d G . . . .
H34 H 0.5859 0.7619 0.5784 0.157 Uiso 1 1 calc R . . . .
C35 C 0.59646(15) 0.71401(17) 0.57991(2) 0.138(2) Uani 1 1 d G . . . .
C36 C 0.60925(15) 0.68902(14) 0.57658(2) 0.130(2) Uani 1 1 d G . . . .
H36 H 0.6106 0.6681 0.5791 0.156 Uiso 1 1 calc R . . . .
C31 C 0.62008(14) 0.69523(13) 0.56954(2) 0.1155(18) Uani 1 1 d G . . . .
C37 C 0.5883(3) 0.7116(3) 0.58815(4) 0.153(3) Uani 1 1 d . . . . .
C38 C 0.5967(3) 0.6813(4) 0.59172(5) 0.184(4) Uani 1 1 d . . . . .
H38A H 0.5775 0.6537 0.5901 0.276 Uiso 1 1 calc GR . . . .
H38B H 0.5933 0.6827 0.5967 0.276 Uiso 1 1 calc GR . . . .
H38C H 0.6246 0.6877 0.5907 0.276 Uiso 1 1 calc GR . . . .
C39 C 0.6194(3) 0.7539(4) 0.59136(4) 0.174(3) Uani 1 1 d . . . . .
H39A H 0.6473 0.7598 0.5905 0.261 Uiso 1 1 calc GR . . . .
H39B H 0.6150 0.7531 0.5963 0.261 Uiso 1 1 calc GR . . . .
H39C H 0.6154 0.7753 0.5893 0.261 Uiso 1 1 calc GR . . . .
C40 C 0.5429(3) 0.7027(4) 0.58903(4) 0.170(3) Uani 1 1 d . . . . .
H40A H 0.5417 0.7272 0.5878 0.256 Uiso 1 1 calc GR . . . .
H40B H 0.5344 0.6955 0.5938 0.256 Uiso 1 1 calc GR . . . .
H40C H 0.5247 0.6801 0.5860 0.256 Uiso 1 1 calc GR . . . .
C43 C 0.7129(2) 0.95133(17) 0.53739(3) 0.191(4) Uani 1 1 d . . . . .
H43 H 0.7327 0.9746 0.5398 0.230 Uiso 1 1 calc R . . . .
C42 C 0.6946(2) 0.9123(2) 0.54052(2) 0.173(3) Uani 1 1 d G . . . .
H42 H 0.7022 0.9095 0.5450 0.208 Uiso 1 1 calc R . . . .
C41 C 0.66491(19) 0.87759(15) 0.53692(3) 0.140(2) Uani 1 1 d G . . . .
C46 C 0.6536(2) 0.88181(16) 0.53017(3) 0.174(4) Uani 1 1 d G . . . .
H46 H 0.6337 0.8586 0.5278 0.209 Uiso 1 1 calc R . . . .
C45 C 0.6719(2) 0.92080(19) 0.52703(3) 0.193(4) Uani 1 1 d G . . . .
H45 H 0.6643 0.9236 0.5225 0.231 Uiso 1 1 calc R . . . .
C44 C 0.7015(2) 0.95555(15) 0.53064(3) 0.167(3) Uani 1 1 d G . . . .
C47 C 0.6460(3) 0.8353(3) 0.54016(4) 0.128(2) Uani 1 1 d . . . . .
C48 C 0.7233(4) 0.9970(3) 0.52715(6) 0.173(4) Uani 1 1 d . . . . .
C52 C 0.7616(6) 0.9838(6) 0.51020(8) 0.228(12) Uani 0.5 1 d . . . B 1
H52 H 0.7669 0.9699 0.5066 0.274 Uiso 0.5 1 calc R . . B 1
C53 C 0.7421(6) 0.9665(4) 0.51669(10) 0.203(9) Uani 0.5 1 d G . . B 1
H53 H 0.7322 0.9392 0.5181 0.243 Uiso 0.5 1 calc R . . B 1
C49 C 0.7401(5) 0.9981(4) 0.52058(7) 0.187(9) Uani 0.5 1 d G . . B 1
N50 N 0.7585(5) 1.0350(3) 0.51648(9) 0.221(10) Uani 0.5 1 d G . . B 1
C51 C 0.7718(6) 1.0261(6) 0.51006(8) 0.192(15) Uani 0.5 1 d G . . B 1
H51 H 0.7848 1.0448 0.5064 0.231 Uiso 0.5 1 calc R . . B 1
C54 C 0.7226(5) 1.0288(4) 0.53025(7) 0.196(8) Uani 0.5 1 d . U . B 1
C58 C 0.7031(5) 1.0280(4) 0.53667(7) 0.190(7) Uani 0.5 1 d G U . B 1
H58 H 0.6882 1.0049 0.5395 0.228 Uiso 0.5 1 calc R . . B 1
C57 C 0.7102(5) 1.0687(5) 0.53799(7) 0.204(7) Uani 0.5 1 d G U . B 1
H57 H 0.7008 1.0769 0.5418 0.244 Uiso 0.5 1 calc R . . B 1
C56 C 0.7342(6) 1.0947(4) 0.53237(8) 0.198(8) Uani 0.5 1 d G U . B 1
H56 H 0.7433 1.1229 0.5319 0.238 Uiso 0.5 1 calc R . . B 1
N55 N 0.7419(5) 1.0700(4) 0.52759(6) 0.193(6) Uani 0.5 1 d G U . B 1
C59 C 0.7658(3) 1.0176(4) 0.52691(7) 0.174(6) Uani 0.5 1 d . U . B 2
C63 C 0.7927(4) 1.0034(3) 0.52930(7) 0.178(6) Uani 0.5 1 d G U . B 2
H63 H 0.7846 0.9779 0.5314 0.214 Uiso 0.5 1 calc R . . B 2
C62 C 0.8343(4) 1.0348(5) 0.52785(8) 0.180(6) Uani 0.5 1 d G U . B 2
H62 H 0.8581 1.0335 0.5289 0.216 Uiso 0.5 1 calc R . . B 2
C61 C 0.8331(3) 1.0685(4) 0.52458(8) 0.188(9) Uani 0.5 1 d G U . B 2
H61 H 0.8560 1.0932 0.5231 0.226 Uiso 0.5 1 calc R . . B 2
N60 N 0.7908(4) 1.0579(4) 0.52400(6) 0.183(6) Uani 0.5 1 d G U . B 2
C67 C 0.6457(4) 1.0223(5) 0.52176(10) 0.197(9) Uani 0.5 1 d . . . B 2
H67 H 0.6189 1.0177 0.5213 0.237 Uiso 0.5 1 calc R . . B 2
C68 C 0.6572(4) 0.9964(4) 0.52546(8) 0.191(8) Uani 0.5 1 d G . . B 2
H68 H 0.6392 0.9719 0.5278 0.229 Uiso 0.5 1 calc R . . B 2
C64 C 0.7011(4) 1.0144(4) 0.52496(8) 0.165(7) Uani 0.5 1 d G . . B 2
N65 N 0.7167(4) 1.0514(4) 0.52095(7) 0.177(6) Uani 0.5 1 d G . . B 2
C66 C 0.6825(5) 1.0563(4) 0.51898(9) 0.193(11) Uani 0.5 1 d G . . B 2
H66 H 0.6839 1.0780 0.5163 0.231 Uiso 0.5 1 calc R . . B 2
C74 C 0.6322(2) 0.7352(2) 0.50489(2) 0.161(3) Uani 1 1 d . . . . .
C75 C 0.6366(2) 0.7048(2) 0.50839(3) 0.170(3) Uani 1 1 d G . . . .
H75 H 0.6467 0.6898 0.5060 0.204 Uiso 1 1 calc R . . . .
C76 C 0.6260(2) 0.69692(18) 0.51542(3) 0.168(3) Uani 1 1 d G . . . .
H76 H 0.6289 0.6766 0.5178 0.201 Uiso 1 1 calc R . . . .
C71 C 0.6109(2) 0.7194(2) 0.51895(2) 0.141(2) Uani 1 1 d G . . . .
C72 C 0.6065(2) 0.7498(2) 0.51544(3) 0.154(3) Uani 1 1 d G . . . .
H72 H 0.5964 0.7649 0.5178 0.185 Uiso 1 1 calc R . . . .
C73 C 0.6172(2) 0.75773(19) 0.50842(3) 0.172(3) Uani 1 1 d G . . . .
H73 H 0.6142 0.7781 0.5061 0.207 Uiso 1 1 calc R . . . .
C77 C 0.6032(2) 0.7127(3) 0.52664(4) 0.129(2) Uani 1 1 d . . . . .
C78 C 0.6479(4) 0.7467(4) 0.49746(5) 0.162(3) Uani 1 1 d . . . . .
C83 C 0.5978(5) 0.6735(5) 0.49359(7) 0.200(7) Uani 0.5 1 d . U . C 1
H83 H 0.5833 0.6619 0.4977 0.240 Uiso 0.5 1 calc R . . C 1
C82 C 0.5919(6) 0.6523(4) 0.48714(8) 0.206(7) Uani 0.5 1 d G U . C 1
H82 H 0.5729 0.6244 0.4863 0.247 Uiso 0.5 1 calc R . . C 1
C81 C 0.6202(6) 0.6812(5) 0.48220(6) 0.197(9) Uani 0.5 1 d G U . C 1
H81 H 0.6229 0.6755 0.4776 0.237 Uiso 0.5 1 calc R . . C 1
N80 N 0.6435(4) 0.7202(4) 0.48560(6) 0.180(5) Uani 0.5 1 d G U . C 1
C79 C 0.6297(5) 0.7154(4) 0.49264(6) 0.175(5) Uani 0.5 1 d G U . C 1
C84 C 0.6740(5) 0.7872(4) 0.49602(6) 0.160(7) Uani 0.5 1 d . . . C 1
N85 N 0.6893(5) 0.8019(5) 0.48918(5) 0.175(6) Uani 0.5 1 d G . . C 1
C86 C 0.7188(5) 0.8450(5) 0.48966(9) 0.20(2) Uani 0.5 1 d G . . C 1
H86 H 0.7336 0.8624 0.4860 0.239 Uiso 0.5 1 calc R . . C 1
C87 C 0.7216(6) 0.8570(4) 0.49678(10) 0.198(9) Uani 0.5 1 d G . . C 1
H87 H 0.7386 0.8836 0.4986 0.238 Uiso 0.5 1 calc R . . C 1
C88 C 0.6940(6) 0.8213(6) 0.50071(5) 0.190(8) Uani 0.5 1 d G . . C 1
H88 H 0.6897 0.8204 0.5055 0.228 Uiso 0.5 1 calc R . . C 1
C89 C 0.6868(4) 0.7549(5) 0.49599(7) 0.181(6) Uani 0.5 1 d . U . C 2
C93 C 0.7175(6) 0.7583(5) 0.50080(5) 0.188(6) Uani 0.5 1 d G U . C 2
H93 H 0.7139 0.7536 0.5056 0.225 Uiso 0.5 1 calc R . . C 2
C92 C 0.7547(5) 0.7701(6) 0.49701(9) 0.196(6) Uani 0.5 1 d G U . C 2
H92 H 0.7797 0.7745 0.4989 0.236 Uiso 0.5 1 calc R . . C 2
C91 C 0.7470(5) 0.7740(6) 0.48986(8) 0.188(12) Uani 0.5 1 d G U . C 2
H91 H 0.7661 0.7814 0.4862 0.226 Uiso 0.5 1 calc R . . C 2
N90 N 0.7051(5) 0.7646(4) 0.48923(6) 0.178(5) Uani 0.5 1 d G U . C 2
C94 C 0.6214(5) 0.7454(5) 0.49258(6) 0.161(7) Uani 0.5 1 d . . . C 2
N95 N 0.6313(4) 0.7567(4) 0.48545(6) 0.166(5) Uani 0.5 1 d G . . C 2
C96 C 0.5950(4) 0.7520(6) 0.48209(5) 0.175(6) Uani 0.5 1 d G . . C 2
H96 H 0.5928 0.7573 0.4774 0.210 Uiso 0.5 1 calc R . . C 2
C97 C 0.5628(4) 0.7378(5) 0.48714(8) 0.175(6) Uani 0.5 1 d G . . C 2
H97 H 0.5357 0.7322 0.4863 0.210 Uiso 0.5 1 calc R . . C 2
C98 C 0.5790(5) 0.7337(5) 0.49363(6) 0.199(10) Uani 0.5 1 d G . . C 2
H98 H 0.5645 0.7249 0.4978 0.239 Uiso 0.5 1 calc R . . C 2
C103 C 0.75315(18) 0.6601(2) 0.52751(2) 0.175(4) Uani 1 1 d . . . . .
H103 H 0.7496 0.6488 0.5231 0.210 Uiso 1 1 calc R . . . .
C102 C 0.72036(14) 0.6612(2) 0.53081(3) 0.165(3) Uani 1 1 d G . . . .
H102 H 0.6949 0.6507 0.5286 0.198 Uiso 1 1 calc R . . . .
C101 C 0.72568(14) 0.6781(2) 0.53748(3) 0.132(2) Uani 1 1 d G . . . .
C106 C 0.76380(17) 0.6938(2) 0.54085(2) 0.172(4) Uani 1 1 d G . . . .
H106 H 0.7674 0.7050 0.5453 0.206 Uiso 1 1 calc R . . . .
C105 C 0.79659(14) 0.6926(3) 0.53755(3) 0.188(4) Uani 1 1 d G . . . .
H105 H 0.8221 0.7031 0.5398 0.226 Uiso 1 1 calc R . . . .
C104 C 0.79127(16) 0.6758(3) 0.53089(3) 0.176(4) Uani 1 1 d G . . . .
C107 C 0.6913(3) 0.6812(3) 0.54086(4) 0.130(2) Uani 1 1 d . . . . .
C108 C 0.8281(3) 0.6779(4) 0.52726(5) 0.170(4) Uani 1 1 d . . . . .
C109 C 0.8640(3) 0.7137(4) 0.52694(7) 0.166(6) Uani 0.5 1 d . U . D 1
N110 N 0.9020(4) 0.7196(5) 0.52411(7) 0.183(6) Uani 0.5 1 d G U . D 1
C111 C 0.9319(3) 0.7626(5) 0.52455(8) 0.201(9) Uani 0.5 1 d G U . D 1
H111 H 0.9594 0.7751 0.5231 0.241 Uiso 0.5 1 calc R . . D 1
C112 C 0.9124(5) 0.7833(4) 0.52766(8) 0.194(7) Uani 0.5 1 d G U . D 1
H112 H 0.9249 0.8116 0.5286 0.233 Uiso 0.5 1 calc R . . D 1
C113 C 0.8705(4) 0.7530(5) 0.52913(7) 0.189(6) Uani 0.5 1 d G U . D 1
H113 H 0.8507 0.7581 0.5312 0.227 Uiso 0.5 1 calc R . . D 1
N115 N 0.8575(4) 0.6414(5) 0.52101(7) 0.198(9) Uani 0.5 1 d . . . D 1
C114 C 0.8263(4) 0.6421(5) 0.52523(8) 0.179(8) Uani 0.5 1 d G . . D 1
C118 C 0.7912(4) 0.6013(6) 0.52532(8) 0.193(8) Uani 0.5 1 d G . . D 1
H118 H 0.7664 0.5930 0.5277 0.231 Uiso 0.5 1 calc R . . D 1
C117 C 0.8007(6) 0.5754(5) 0.52116(10) 0.215(11) Uani 0.5 1 d G . . D 1
H117 H 0.7832 0.5472 0.5203 0.258 Uiso 0.5 1 calc R . . D 1
C116 C 0.8417(6) 0.6002(6) 0.51850(9) 0.29(3) Uani 0.5 1 d G . . D 1
H116 H 0.8557 0.5911 0.5156 0.344 Uiso 0.5 1 calc R . . D 1
C119 C 0.8467(4) 0.6610(5) 0.53025(8) 0.154(6) Uani 0.5 1 d . . . D 2
C123 C 0.8348(4) 0.6384(5) 0.53663(7) 0.178(7) Uani 0.5 1 d G . . D 2
H123 H 0.8119 0.6331 0.5394 0.214 Uiso 0.5 1 calc R . . D 2
C122 C 0.8639(6) 0.6252(6) 0.53811(7) 0.205(9) Uani 0.5 1 d G . . D 2
H122 H 0.8634 0.6097 0.5420 0.246 Uiso 0.5 1 calc R . . D 2
C121 C 0.8938(5) 0.6396(6) 0.53265(9) 0.27(2) Uani 0.5 1 d G . . D 2
H121 H 0.9164 0.6353 0.5323 0.327 Uiso 0.5 1 calc R . . D 2
N120 N 0.8832(4) 0.6617(5) 0.52779(6) 0.170(6) Uani 0.5 1 d G . . D 2
C124 C 0.8382(4) 0.6971(5) 0.52064(6) 0.175(6) Uani 0.5 1 d . U . D 2
C128 C 0.8190(4) 0.7162(6) 0.51694(7) 0.196(7) Uani 0.5 1 d G U . D 2
H128 H 0.7966 0.7187 0.5185 0.236 Uiso 0.5 1 calc R . . D 2
C127 C 0.8402(5) 0.7311(6) 0.51048(7) 0.202(7) Uani 0.5 1 d G U . D 2
H127 H 0.8341 0.7449 0.5070 0.242 Uiso 0.5 1 calc R . . D 2
C126 C 0.8724(4) 0.7210(6) 0.51018(7) 0.179(17) Uani 0.5 1 d G U . D 2
H126 H 0.8911 0.7272 0.5065 0.214 Uiso 0.5 1 calc R . . D 2
N125 N 0.8711(4) 0.7000(5) 0.51646(7) 0.177(5) Uani 0.5 1 d G U . D 2
C132 C 0.80298(16) 0.82023(13) 0.55778(3) 0.125(2) Uani 1 1 d . . . . .
H132 H 0.7957 0.7926 0.5571 0.151 Uiso 1 1 calc R . . . .
C133 C 0.84414(13) 0.85008(18) 0.55911(3) 0.132(2) Uani 1 1 d G . . . .
H133 H 0.8644 0.8424 0.5593 0.159 Uiso 1 1 calc R . . . .
C134 C 0.85496(12) 0.89139(16) 0.56009(3) 0.140(2) Uani 1 1 d G . . . .
C135 C 0.82463(17) 0.90286(13) 0.55975(3) 0.160(3) Uani 1 1 d G . . . .
H135 H 0.8319 0.9305 0.5604 0.191 Uiso 1 1 calc R . . . .
C136 C 0.78347(15) 0.87302(17) 0.55843(3) 0.149(3) Uani 1 1 d G . . . .
H136 H 0.7632 0.8807 0.5582 0.179 Uiso 1 1 calc R . . . .
C131 C 0.77265(11) 0.83171(15) 0.55745(3) 0.1225(19) Uani 1 1 d G . . . .
C137 C 0.7287(2) 0.8006(3) 0.55571(4) 0.1174(19) Uani 1 1 d . . . . .
C138 C 0.8979(2) 0.9244(3) 0.56058(4) 0.157(3) Uani 1 1 d D . . . .
N140 N 0.9543(3) 0.9843(4) 0.56690(5) 0.151(2) Uani 0.5 1 d . . . E 1
C141 C 0.9505(3) 1.0091(3) 0.57219(6) 0.151(2) Uani 0.5 1 d G . . E 1
H141 H 0.9707 1.0359 0.5734 0.181 Uiso 0.5 1 calc R . . E 1
C142 C 0.9105(3) 0.9856(3) 0.57526(6) 0.151(2) Uani 0.5 1 d G . . E 1
H142 H 0.8999 0.9945 0.5789 0.181 Uiso 0.5 1 calc R . . E 1
C143 C 0.8895(3) 0.9464(3) 0.57186(6) 0.151(2) Uani 0.5 1 d G . . E 1
H143 H 0.8627 0.9250 0.5729 0.181 Uiso 0.5 1 calc R . . E 1
C139 C 0.9166(3) 0.9455(3) 0.56670(6) 0.151(2) Uani 0.5 1 d DG . . E 1
C144 C 0.9285(3) 0.9221(4) 0.55466(6) 0.096(3) Uani 0.5 1 d . . . E 1
N145 N 0.9697(4) 0.9508(3) 0.55471(6) 0.109(3) Uani 0.5 1 d . . . E 1
C146 C 0.9877(5) 0.9446(6) 0.54893(10) 0.114(5) Uani 0.5 1 d . . . E 1
H146 H 1.0155 0.9600 0.5476 0.137 Uiso 0.5 1 calc R . . E 1
C147 C 0.9552(5) 0.9095(4) 0.54538(8) 0.128(4) Uani 0.5 1 d . . . E 1
H147 H 0.9582 0.8979 0.5413 0.154 Uiso 0.5 1 calc R . . E 1
C148 C 0.9184(4) 0.8956(4) 0.54908(8) 0.125(4) Uani 0.5 1 d . . . E 1
H148 H 0.8924 0.8730 0.5480 0.150 Uiso 0.5 1 calc R . . E 1
C149 C 0.9152(3) 0.9577(3) 0.55634(4) 0.138(4) Uani 0.5 1 d . U . E 2
N150 N 0.9549(3) 0.9942(3) 0.55671(5) 0.125(3) Uani 0.5 1 d G U . E 2
C151 C 0.9580(3) 1.0207(3) 0.55110(6) 0.130(7) Uani 0.5 1 d G U . E 2
H151 H 0.9807 1.0467 0.5501 0.156 Uiso 0.5 1 calc R . . E 2
C152 C 0.9202(4) 1.0005(4) 0.54726(5) 0.139(4) Uani 0.5 1 d G U . E 2
H152 H 0.9138 1.0109 0.5433 0.167 Uiso 0.5 1 calc R . . E 2
C153 C 0.8937(3) 0.9616(3) 0.55050(5) 0.142(4) Uani 0.5 1 d G U . E 2
H153 H 0.8671 0.9420 0.5491 0.170 Uiso 0.5 1 calc R . . E 2
N155 N 0.9632(3) 0.9531(2) 0.56824(5) 0.121(3) Uani 0.5 1 d . U . E 2
C154 C 0.9205(3) 0.9244(3) 0.56698(5) 0.146(5) Uani 0.5 1 d G U . E 2
C158 C 0.9058(3) 0.8947(3) 0.57247(6) 0.150(5) Uani 0.5 1 d G U . E 2
H158 H 0.8789 0.8724 0.5729 0.180 Uiso 0.5 1 calc R . . E 2
C157 C 0.9394(4) 0.9050(3) 0.57712(5) 0.150(5) Uani 0.5 1 d G U . E 2
H157 H 0.9384 0.8906 0.5812 0.181 Uiso 0.5 1 calc R . . E 2
C156 C 0.9749(3) 0.9411(3) 0.57451(5) 0.149(5) Uani 0.5 1 d G U . E 2
H156 H 1.0012 0.9546 0.5765 0.179 Uiso 0.5 1 calc R . . E 2
C28A C 0.5272(7) 0.4956(8) 0.56912(16) 0.210(9) Uani 0.516(15) 1 d D U . A 2
H28D H 0.5458 0.4975 0.5655 0.315 Uiso 0.516(15) 1 calc GR . . A 2
H28E H 0.5095 0.4670 0.5704 0.315 Uiso 0.516(15) 1 calc GR . . A 2
H28F H 0.5431 0.5109 0.5731 0.315 Uiso 0.516(15) 1 calc GR . . A 2
C29A C 0.4873(9) 0.5282(7) 0.57259(13) 0.197(8) Uani 0.516(15) 1 d D U . A 2
C30A C 0.4658(8) 0.4834(8) 0.56248(14) 0.268(14) Uani 0.516(15) 1 d D U . A 2
H30D H 0.4499 0.4960 0.5610 0.402 Uiso 0.516(15) 1 calc GR . . A 2
H30E H 0.4486 0.4593 0.5653 0.402 Uiso 0.516(15) 1 calc GR . . A 2
H30F H 0.4755 0.4753 0.5584 0.402 Uiso 0.516(15) 1 calc GR . . A 2
H29D H 0.5109 0.5489 0.5751 0.402 Uiso 0.516(15) 1 d R . . A 2
H29E H 0.4712 0.5401 0.5709 0.402 Uiso 0.516(15) 1 d R . . A 2
H29F H 0.4704 0.5053 0.5756 0.402 Uiso 0.516(15) 1 d R . . 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 2.111(5) . ?
Co1 Co4 2.9946(16) . ?
Co1 O9 2.072(5) . ?
Co1 O12 2.101(4) . ?
Co1 O13 2.026(5) . ?
Co1 O20 2.015(5) . ?
Co1 O21 2.211(4) . ?
S1 O1 1.425(5) . ?
S1 C1 1.735(8) . ?
S1 O2 1.426(4) . ?
S1 C33 1.715(4) . ?
C1 C2 1.449(10) . ?
C1 C6 1.398(9) . ?
Co2 O3 2.124(5) . ?
Co2 O9 2.075(5) . ?
Co2 O10 2.113(5) . ?
Co2 O14 2.019(5) . ?
Co2 O15 2.016(5) . ?
Co2 O21 2.251(4) . ?
S2 O3 1.439(5) . ?
S2 C3 1.751(7) . ?
S2 O4 1.418(5) . ?
S2 C11 1.752(9) . ?
C2 C3 1.414(9) . ?
C2 O9 1.304(8) . ?
Co3 O5 2.115(5) . ?
Co3 O10 2.108(5) . ?
Co3 O11 2.069(5) . ?
Co3 O16 2.016(5) . ?
Co3 O17 2.052(5) . ?
Co3 O21 2.199(5) . ?
S3 O5 1.440(5) . ?
S3 O6 1.446(5) . ?
S3 C13 1.747(8) . ?
S3 C21 1.727(8) . ?
C3 C4 1.413(10) . ?
Co4 O7 2.114(5) . ?
Co4 O11 2.074(5) . ?
Co4 O12 2.109(4) . ?
Co4 O18 2.030(5) . ?
Co4 O19 2.032(5) . ?
Co4 O21 2.234(5) . ?
S4 O7 1.444(5) . ?
S4 O8 1.427(5) . ?
S4 C23 1.776(8) . ?
S4 C31 1.762(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.358(10) . ?
Co5 N50 1.91(5) 21_656 ?
Co5 N55 1.90(12) 21_656 ?
Co5 N60 1.91(12) 21_656 ?
Co5 N65 1.85(14) 21_656 ?
Co5 N80 1.937(11) . ?
Co5 N85 1.868(11) . ?
Co5 N90 1.884(12) . ?
Co5 N95 1.875(11) . ?
Co5 N110 1.85(12) 20_566 ?
Co5 N115 1.806(13) 20_566 ?
Co5 N120 1.90(14) 20_566 ?
Co5 N125 1.94(3) 20_566 ?
C5 C6 1.373(10) . ?
C5 C7 1.502(11) . ?
Co6 N140 1.812(7) 2_765 ?
Co6 N140 1.812(7) . ?
Co6 N140 1.812(7) 3_675 ?
Co6 N145 2.060(12) 3_675 ?
Co6 N150 1.827(16) 3_675 ?
Co6 N150 1.827(13) 2_765 ?
Co6 N150 1.827(8) . ?
Co6 N155 2.039(8) . ?
Co6 N155 2.039(7) 3_675 ?
Co6 N155 2.039(7) 2_765 ?
C6 H6 0.9300 . ?
C7 C8 1.532(14) . ?
C7 C9 1.486(16) . ?
C7 C10 1.538(16) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
O10 C12 1.292(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O11 C22 1.311(8) . ?
C11 C12 1.410(10) . ?
C11 C16 1.409(11) . ?
O12 C32 1.360(5) . ?
C12 C13 1.440(10) . ?
O13 C47 1.276(8) . ?
C13 C14 1.417(11) . ?
O14 C47 1.243(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.360(12) . ?
O15 C77 1.264(9) . ?
C15 C16 1.357(12) . ?
C15 C17 1.588(13) . ?
O16 C77 1.245(10) . ?
C16 H16 0.9300 . ?
O17 C107 1.251(8) . ?
C17 C18 1.540(9) . ?
C17 C19 1.492(16) . ?
C17 C20 1.491(16) . ?
O18 C107 1.251(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O19 C137 1.252(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
O20 C137 1.242(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.413(11) . ?
C21 C26 1.432(12) . ?
C22 C23 1.445(10) . ?
C23 C24 1.346(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(13) . ?
C25 C26 1.357(12) . ?
C25 C27 1.604(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.465(9) . ?
C27 C29 1.455(10) . ?
C27 C30 1.462(9) . ?
C27 C28A 1.480(9) . ?
C27 C29A 1.472(10) . ?
C27 C30A 1.469(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 C33 1.3900 . ?
C32 C31 1.3900 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C35 C37 1.599(9) . ?
C36 H36 0.9300 . ?
C36 C31 1.3900 . ?
C37 C38 1.474(13) . ?
C37 C39 1.538(13) . ?
C37 C40 1.556(12) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C42 1.3900 . ?
C43 C44 1.3900 . ?
C42 H42 0.9300 . ?
C42 C41 1.3900 . ?
C41 C46 1.3900 . ?
C41 C47 1.496(9) . ?
C46 H46 0.9300 . ?
C46 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C44 1.3900 . ?
C44 C48 1.491(11) . ?
C48 C49 1.397(17) . ?
C48 C54 1.330(17) . ?
C48 C59 1.369(15) . ?
C48 C64 1.341(17) . ?
C52 H52 0.9300 . ?
C52 C53 1.4200 . ?
C52 C51 1.4200 . ?
C53 H53 0.9300 . ?
C53 C49 1.4200 . ?
C49 N50 1.4200 . ?
N50 Co5 1.912(12) 20_566 ?
N50 C51 1.4200 . ?
C51 H51 0.9300 . ?
C54 C58 1.4200 . ?
C54 N55 1.4200 . ?
C58 H58 0.9300 . ?
C58 C57 1.4200 . ?
C57 H57 0.9300 . ?
C57 C56 1.4200 . ?
C56 H56 0.9300 . ?
C56 N55 1.4200 . ?
N55 Co5 1.904(12) 20_566 ?
C59 C63 1.4200 . ?
C59 N60 1.4200 . ?
C63 H63 0.9300 . ?
C63 C62 1.4200 . ?
C62 H62 0.9300 . ?
C62 C61 1.4200 . ?
C61 H61 0.9300 . ?
C61 N60 1.4200 . ?
N60 Co5 1.911(10) 20_566 ?
C67 H67 0.9300 . ?
C67 C68 1.4200 . ?
C67 C66 1.4200 . ?
C68 H68 0.9300 . ?
C68 C64 1.4200 . ?
C64 N65 1.4200 . ?
N65 Co5 1.854(11) 20_566 ?
N65 C66 1.4200 . ?
C66 H66 0.9300 . ?
C74 C75 1.3900 . ?
C74 C73 1.3900 . ?
C74 C78 1.512(10) . ?
C75 H75 0.9300 . ?
C75 C76 1.3900 . ?
C76 H76 0.9300 . ?
C76 C71 1.3900 . ?
C71 C72 1.3900 . ?
C71 C77 1.497(8) . ?
C72 H72 0.9300 . ?
C72 C73 1.3900 . ?
C73 H73 0.9300 . ?
C78 C79 1.366(16) . ?
C78 C84 1.350(16) . ?
C78 C89 1.351(16) . ?
C78 C94 1.340(15) . ?
C83 H83 0.9300 . ?
C83 C82 1.4200 . ?
C83 C79 1.4200 . ?
C82 H82 0.9300 . ?
C82 C81 1.4200 . ?
C81 H81 0.9300 . ?
C81 N80 1.4200 . ?
N80 C79 1.4200 . ?
C84 N85 1.4200 . ?
C84 C88 1.4200 . ?
N85 C86 1.4200 . ?
C86 H86 0.9300 . ?
C86 C87 1.4200 . ?
C87 H87 0.9300 . ?
C87 C88 1.4200 . ?
C88 H88 0.9300 . ?
C89 C93 1.4200 . ?
C89 N90 1.4200 . ?
C93 H93 0.9300 . ?
C93 C92 1.4200 . ?
C92 H92 0.9300 . ?
C92 C91 1.4200 . ?
C91 H91 0.9300 . ?
C91 N90 1.4200 . ?
C94 N95 1.4200 . ?
C94 C98 1.4200 . ?
N95 C96 1.4200 . ?
C96 H96 0.9300 . ?
C96 C97 1.4200 . ?
C97 H97 0.9300 . ?
C97 C98 1.4200 . ?
C98 H98 0.9300 . ?
C103 H103 0.9300 . ?
C103 C102 1.3900 . ?
C103 C104 1.3900 . ?
C102 H102 0.9300 . ?
C102 C101 1.3900 . ?
C101 C106 1.3900 . ?
C101 C107 1.486(8) . ?
C106 H106 0.9300 . ?
C106 C105 1.3900 . ?
C105 H105 0.9300 . ?
C105 C104 1.3900 . ?
C104 C108 1.500(10) . ?
C108 C109 1.331(16) . ?
C108 C114 1.353(17) . ?
C108 C119 1.278(16) . ?
C108 C124 1.407(16) . ?
C109 N110 1.4200 . ?
C109 C113 1.4200 . ?
N110 Co5 1.848(11) 21_656 ?
N110 C111 1.4200 . ?
C111 H111 0.9300 . ?
C111 C112 1.4200 . ?
C112 H112 0.9300 . ?
C112 C113 1.4200 . ?
C113 H113 0.9300 . ?
N115 Co5 1.806(13) 21_656 ?
N115 C114 1.4200 . ?
N115 C116 1.4200 . ?
C114 C118 1.4200 . ?
C118 H118 0.9300 . ?
C118 C117 1.4200 . ?
C117 H117 0.9300 . ?
C117 C116 1.4200 . ?
C116 H116 0.9300 . ?
C119 C123 1.4200 . ?
C119 N120 1.4200 . ?
C123 H123 0.9300 . ?
C123 C122 1.4200 . ?
C122 H122 0.9300 . ?
C122 C121 1.4200 . ?
C121 H121 0.9300 . ?
C121 N120 1.4200 . ?
N120 Co5 1.896(11) 21_656 ?
C124 C128 1.4200 . ?
C124 N125 1.4200 . ?
C128 H128 0.9300 . ?
C128 C127 1.4200 . ?
C127 H127 0.9300 . ?
C127 C126 1.4200 . ?
C126 H126 0.9300 . ?
C126 N125 1.4200 . ?
N125 Co5 1.938(10) 21_656 ?
C132 H132 0.9300 . ?
C132 C133 1.3900 . ?
C132 C131 1.3900 . ?
C133 H133 0.9300 . ?
C133 C134 1.3900 . ?
C134 C135 1.3900 . ?
C134 C138 1.448(9) . ?
C135 H135 0.9300 . ?
C135 C136 1.3900 . ?
C136 H136 0.9300 . ?
C136 C131 1.3900 . ?
C131 C137 1.489(8) . ?
C138 C139 1.386(8) . ?
C138 C144 1.637(13) . ?
C138 C149 1.342(10) . ?
C138 C154 1.484(11) . ?
N140 Co6 1.812(7) 2_765 ?
N140 Co6 1.812(7) 3_675 ?
N140 C141 1.4200 . ?
N140 C139 1.4200 . ?
C141 H141 0.9300 . ?
C141 C142 1.4200 . ?
C142 H142 0.9300 . ?
C142 C143 1.4200 . ?
C143 H143 0.9300 . ?
C143 C139 1.4200 . ?
C144 N145 1.359(16) . ?
C144 C148 1.372(17) . ?
N145 C146 1.37(2) . ?
C146 H146 0.9300 . ?
C146 C147 1.43(2) . ?
C147 H147 0.9300 . ?
C147 C148 1.388(19) . ?
C148 H148 0.9300 . ?
C149 N150 1.4200 . ?
C149 C153 1.4200 . ?
N150 Co6 1.827(8) 2_765 ?
N150 Co6 1.827(8) 3_675 ?
N150 C151 1.4200 . ?
C151 H151 0.9300 . ?
C151 C152 1.4200 . ?
C152 H152 0.9300 . ?
C152 C153 1.4200 . ?
C153 H153 0.9300 . ?
N155 Co6 2.039(7) 2_765 ?
N155 Co6 2.039(7) 3_675 ?
N155 C154 1.4200 . ?
N155 C156 1.4200 . ?
C154 C158 1.4200 . ?
C158 H158 0.9300 . ?
C158 C157 1.4200 . ?
C157 H157 0.9300 . ?
C157 C156 1.4200 . ?
C156 H156 0.9300 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.96(3) . ?
C29A H29E 0.96(3) . ?
C29A H29F 0.96(2) . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 Co4 129.15(13) . . ?
O1 Co1 O21 167.49(18) . . ?
O9 Co1 O1 85.45(17) . . ?
O9 Co1 Co4 108.40(14) . . ?
O9 Co1 O12 89.19(18) . . ?
O9 Co1 O21 84.75(17) . . ?
O12 Co1 O1 88.67(17) . . ?
O12 Co1 Co4 44.75(12) . . ?
O12 Co1 O21 83.45(17) . . ?
O13 Co1 O1 88.79(19) . . ?
O13 Co1 Co4 136.61(14) . . ?
O13 Co1 O9 92.89(19) . . ?
O13 Co1 O12 176.6(2) . . ?
O13 Co1 O21 99.44(18) . . ?
O20 Co1 O1 88.00(19) . . ?
O20 Co1 Co4 77.94(16) . . ?
O20 Co1 O9 172.9(2) . . ?
O20 Co1 O12 93.40(18) . . ?
O20 Co1 O13 84.2(2) . . ?
O20 Co1 O21 102.11(19) . . ?
O21 Co1 Co4 47.98(12) . . ?
O1 S1 C1 110.9(3) . . ?
O1 S1 O2 114.9(3) . . ?
O1 S1 C33 109.5(3) . . ?
O2 S1 C1 107.8(3) . . ?
O2 S1 C33 108.7(3) . . ?
C33 S1 C1 104.5(3) . . ?
S1 O1 Co1 120.2(3) . . ?
C2 C1 S1 123.7(5) . . ?
C6 C1 S1 115.8(6) . . ?
C6 C1 C2 120.5(7) . . ?
O3 Co2 O21 166.37(18) . . ?
O9 Co2 O3 85.64(18) . . ?
O9 Co2 O10 89.78(18) . . ?
O9 Co2 O21 83.66(17) . . ?
O10 Co2 O3 89.22(18) . . ?
O10 Co2 O21 82.32(17) . . ?
O14 Co2 O3 89.2(2) . . ?
O14 Co2 O9 93.12(19) . . ?
O14 Co2 O10 176.61(19) . . ?
O14 Co2 O21 99.75(19) . . ?
O15 Co2 O3 88.6(2) . . ?
O15 Co2 O9 173.4(2) . . ?
O15 Co2 O10 93.51(19) . . ?
O15 Co2 O14 83.4(2) . . ?
O15 Co2 O21 102.48(19) . . ?
O3 S2 C3 110.0(3) . . ?
O3 S2 C11 109.0(3) . . ?
C3 S2 C11 106.1(4) . . ?
O4 S2 O3 114.9(3) . . ?
O4 S2 C3 107.6(3) . . ?
O4 S2 C11 109.0(4) . . ?
C3 C2 C1 114.3(6) . . ?
O9 C2 C1 121.3(6) . . ?
O9 C2 C3 124.3(7) . . ?
O5 Co3 O21 167.17(17) . . ?
O10 Co3 O5 87.88(18) . . ?
O10 Co3 O21 83.68(17) . . ?
O11 Co3 O5 86.50(18) . . ?
O11 Co3 O10 88.71(17) . . ?
O11 Co3 O21 83.67(18) . . ?
O16 Co3 O5 88.7(2) . . ?
O16 Co3 O10 94.89(19) . . ?
O16 Co3 O11 173.9(2) . . ?
O16 Co3 O17 82.5(2) . . ?
O16 Co3 O21 101.6(2) . . ?
O17 Co3 O5 89.10(19) . . ?
O17 Co3 O10 176.0(2) . . ?
O17 Co3 O11 93.69(19) . . ?
O17 Co3 O21 99.72(19) . . ?
O5 S3 O6 115.4(3) . . ?
O5 S3 C13 109.6(3) . . ?
O5 S3 C21 110.1(3) . . ?
O6 S3 C13 107.4(4) . . ?
O6 S3 C21 108.3(4) . . ?
C21 S3 C13 105.5(4) . . ?
S2 O3 Co2 119.6(3) . . ?
C2 C3 S2 122.9(5) . . ?
C4 C3 S2 116.2(6) . . ?
C4 C3 C2 121.0(7) . . ?
O7 Co4 Co1 129.82(13) . . ?
O7 Co4 O21 166.79(17) . . ?
O11 Co4 Co1 106.34(13) . . ?
O11 Co4 O7 86.75(19) . . ?
O11 Co4 O12 88.62(17) . . ?
O11 Co4 O21 82.67(17) . . ?
O12 Co4 Co1 44.55(12) . . ?
O12 Co4 O7 89.18(17) . . ?
O12 Co4 O21 82.71(16) . . ?
O18 Co4 Co1 136.58(15) . . ?
O18 Co4 O7 89.04(19) . . ?
O18 Co4 O11 92.6(2) . . ?
O18 Co4 O12 177.80(19) . . ?
O18 Co4 O19 83.7(2) . . ?
O18 Co4 O21 99.27(18) . . ?
O19 Co4 Co1 79.69(17) . . ?
O19 Co4 O7 88.3(2) . . ?
O19 Co4 O11 173.8(2) . . ?
O19 Co4 O12 95.01(19) . . ?
O19 Co4 O21 102.73(19) . . ?
O21 Co4 Co1 47.32(11) . . ?
O7 S4 C23 110.0(3) . . ?
O7 S4 C31 110.2(3) . . ?
O8 S4 O7 114.8(3) . . ?
O8 S4 C23 107.0(4) . . ?
O8 S4 C31 108.1(3) . . ?
C31 S4 C23 106.3(3) . . ?
C3 C4 H4 117.7 . . ?
C5 C4 C3 124.5(7) . . ?
C5 C4 H4 117.7 . . ?
N50 Co5 N80 85(4) 21_656 . ?
N55 Co5 N50 91(4) 21_656 21_656 ?
N55 Co5 N80 89(6) 21_656 . ?
N60 Co5 N125 89(5) 21_656 20_566 ?
N65 Co5 N60 92(7) 21_656 21_656 ?
N65 Co5 N90 86(2) 21_656 . ?
N65 Co5 N95 92(5) 21_656 . ?
N65 Co5 N120 92(4) 21_656 20_566 ?
N65 Co5 N125 176(4) 21_656 20_566 ?
N85 Co5 N50 92(4) . 21_656 ?
N85 Co5 N55 177(2) . 21_656 ?
N85 Co5 N80 91.2(6) . . ?
N90 Co5 N60 91.5(7) . 21_656 ?
N90 Co5 N120 175(5) . 20_566 ?
N90 Co5 N125 90(2) . 20_566 ?
N95 Co5 N60 175(3) . 21_656 ?
N95 Co5 N90 92.0(6) . . ?
N95 Co5 N120 93(6) . 20_566 ?
N95 Co5 N125 88(3) . 20_566 ?
N110 Co5 N50 92(6) 20_566 21_656 ?
N110 Co5 N55 86(6) 20_566 21_656 ?
N110 Co5 N80 174(2) 20_566 . ?
N110 Co5 N85 94.2(6) 20_566 . ?
N115 Co5 N50 177(3) 20_566 21_656 ?
N115 Co5 N55 91(2) 20_566 21_656 ?
N115 Co5 N80 93.1(7) 20_566 . ?
N115 Co5 N85 85.5(6) 20_566 . ?
N115 Co5 N110 90(5) 20_566 20_566 ?
N120 Co5 N60 84(6) 20_566 21_656 ?
N120 Co5 N125 92(4) 20_566 20_566 ?
S3 O5 Co3 120.0(3) . . ?
C4 C5 C6 115.2(7) . . ?
C4 C5 C7 121.6(8) . . ?
C6 C5 C7 123.2(9) . . ?
N140 Co6 N140 91.1(5) 3_675 2_765 ?
N140 Co6 N140 91.1(6) 2_765 . ?
N140 Co6 N140 91.1(5) 3_675 . ?
N140 Co6 N145 90.9(5) . 3_675 ?
N140 Co6 N145 93.7(4) 3_675 3_675 ?
N140 Co6 N145 174.8(5) 2_765 3_675 ?
N150 Co6 N150 96.7(8) 3_675 . ?
N150 Co6 N150 96.7(7) 2_765 . ?
N150 Co6 N150 96.7(9) 2_765 3_675 ?
N150 Co6 N155 86.1(7) 2_765 . ?
N150 Co6 N155 170.5(4) . 2_765 ?
N150 Co6 N155 170.5(8) 3_675 . ?
N150 Co6 N155 86.1(8) 3_675 2_765 ?
N150 Co6 N155 91.9(7) 3_675 3_675 ?
N150 Co6 N155 91.9(8) 2_765 2_765 ?
N150 Co6 N155 91.9(4) . . ?
N150 Co6 N155 86.1(4) . 3_675 ?
N150 Co6 N155 170.5(7) 2_765 3_675 ?
N155 Co6 N155 84.7(4) 2_765 . ?
N155 Co6 N155 84.7(4) 3_675 . ?
N155 Co6 N155 84.7(4) 2_765 3_675 ?
C1 C6 H6 117.8 . . ?
C5 C6 C1 124.4(8) . . ?
C5 C6 H6 117.8 . . ?
S4 O7 Co4 118.9(3) . . ?
C5 C7 C8 107.9(8) . . ?
C5 C7 C10 109.4(8) . . ?
C8 C7 C10 108.5(10) . . ?
C9 C7 C5 114.4(9) . . ?
C9 C7 C8 106.2(9) . . ?
C9 C7 C10 110.2(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Co1 O9 Co2 92.91(18) . . ?
C2 O9 Co1 134.5(5) . . ?
C2 O9 Co2 132.6(5) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Co3 O10 Co2 91.03(17) . . ?
C12 O10 Co2 130.8(5) . . ?
C12 O10 Co3 133.3(5) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Co3 O11 Co4 93.46(19) . . ?
C22 O11 Co3 132.7(5) . . ?
C22 O11 Co4 133.9(5) . . ?
C12 C11 S2 123.8(6) . . ?
C16 C11 S2 114.5(6) . . ?
C16 C11 C12 121.6(8) . . ?
Co1 O12 Co4 90.70(17) . . ?
C32 O12 Co1 131.6(3) . . ?
C32 O12 Co4 132.3(3) . . ?
O10 C12 C11 123.6(7) . . ?
O10 C12 C13 122.0(7) . . ?
C11 C12 C13 114.5(7) . . ?
C47 O13 Co1 128.4(5) . . ?
C12 C13 S3 122.7(6) . . ?
C14 C13 S3 116.7(6) . . ?
C14 C13 C12 120.5(7) . . ?
C47 O14 Co2 128.5(5) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 C13 123.2(8) . . ?
C15 C14 H14 118.4 . . ?
C77 O15 Co2 126.8(5) . . ?
C14 C15 C17 123.4(10) . . ?
C16 C15 C14 116.8(8) . . ?
C16 C15 C17 119.8(9) . . ?
C77 O16 Co3 127.7(5) . . ?
C11 C16 H16 118.3 . . ?
C15 C16 C11 123.3(8) . . ?
C15 C16 H16 118.3 . . ?
C107 O17 Co3 127.4(5) . . ?
C18 C17 C15 106.9(9) . . ?
C19 C17 C15 108.9(10) . . ?
C19 C17 C18 111.3(13) . . ?
C20 C17 C15 107.2(10) . . ?
C20 C17 C18 108.6(12) . . ?
C20 C17 C19 113.6(12) . . ?
C107 O18 Co4 129.5(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C137 O19 Co4 127.0(5) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C137 O20 Co1 130.4(5) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Co1 O21 Co2 84.70(15) . . ?
Co1 O21 Co4 84.69(15) . . ?
Co3 O21 Co1 146.2(2) . . ?
Co3 O21 Co2 85.17(15) . . ?
Co3 O21 Co4 85.74(16) . . ?
Co4 O21 Co2 145.7(2) . . ?
C22 C21 S3 124.8(6) . . ?
C22 C21 C26 119.7(8) . . ?
C26 C21 S3 115.6(7) . . ?
O11 C22 C21 123.0(7) . . ?
O11 C22 C23 122.3(7) . . ?
C21 C22 C23 114.7(7) . . ?
C22 C23 S4 123.0(6) . . ?
C24 C23 S4 114.6(7) . . ?
C24 C23 C22 122.4(8) . . ?
C23 C24 H24 118.4 . . ?
C23 C24 C25 123.2(8) . . ?
C25 C24 H24 118.4 . . ?
C24 C25 C27 122.1(9) . . ?
C26 C25 C24 116.7(8) . . ?
C26 C25 C27 120.5(10) . . ?
C21 C26 H26 118.4 . . ?
C25 C26 C21 123.2(9) . . ?
C25 C26 H26 118.4 . . ?
C28 C27 C25 109.2(13) . . ?
C29 C27 C25 97.5(13) . . ?
C29 C27 C28 105(2) . . ?
C29 C27 C30 114.7(13) . . ?
C30 C27 C25 112.7(13) . . ?
C30 C27 C28 116.3(14) . . ?
C28A C27 C25 111.9(13) . . ?
C29A C27 C25 101.2(12) . . ?
C29A C27 C28A 110.6(12) . . ?
C30A C27 C25 110.5(13) . . ?
C30A C27 C28A 112.1(13) . . ?
C30A C27 C29A 110(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O12 C32 C33 119.9(4) . . ?
O12 C32 C31 120.1(4) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 S1 126.6(3) . . ?
C32 C33 C34 120.0 . . ?
C34 C33 S1 113.3(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C37 117.5(5) . . ?
C36 C35 C37 122.1(5) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C31 C36 H36 120.0 . . ?
C32 C31 S4 125.1(3) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 S4 114.9(3) . . ?
C38 C37 C35 113.2(7) . . ?
C38 C37 C39 104.9(9) . . ?
C38 C37 C40 114.1(8) . . ?
C39 C37 C35 108.1(7) . . ?
C39 C37 C40 110.7(8) . . ?
C40 C37 C35 105.8(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C47 120.4(5) . . ?
C46 C41 C47 119.6(5) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C43 C44 C48 119.6(6) . . ?
C45 C44 C43 120.0 . . ?
C45 C44 C48 120.3(6) . . ?
O13 C47 C41 116.1(8) . . ?
O14 C47 O13 124.7(7) . . ?
O14 C47 C41 119.0(7) . . ?
C49 C48 C44 115.8(11) . . ?
C54 C48 C44 118.5(11) . . ?
C54 C48 C49 125.6(12) . . ?
C59 C48 C44 117.9(10) . . ?
C64 C48 C44 119.4(11) . . ?
C64 C48 C59 122.4(11) . . ?
C53 C52 H52 126.0 . . ?
C53 C52 C51 108.0 . . ?
C51 C52 H52 126.0 . . ?
C52 C53 H53 126.0 . . ?
C52 C53 C49 108.0 . . ?
C49 C53 H53 126.0 . . ?
C48 C49 C53 130.9(13) . . ?
C48 C49 N50 121.1(13) . . ?
N50 C49 C53 108.0 . . ?
C49 N50 Co5 129.1(11) . 20_566 ?
C49 N50 C51 108.0 . . ?
C51 N50 Co5 122.3(12) . 20_566 ?
C52 C51 N50 108.0 . . ?
C52 C51 H51 126.0 . . ?
N50 C51 H51 126.0 . . ?
C48 C54 C58 127.0(11) . . ?
C48 C54 N55 125.0(11) . . ?
N55 C54 C58 108.0 . . ?
C54 C58 H58 126.0 . . ?
C54 C58 C57 108.0 . . ?
C57 C58 H58 126.0 . . ?
C58 C57 H57 126.0 . . ?
C58 C57 C56 108.0 . . ?
C56 C57 H57 126.0 . . ?
C57 C56 H56 126.0 . . ?
N55 C56 C57 108.0 . . ?
N55 C56 H56 126.0 . . ?
C54 N55 Co5 127.4(9) . 20_566 ?
C56 N55 Co5 124.5(9) . 20_566 ?
C56 N55 C54 108.0 . . ?
C48 C59 C63 127.7(10) . . ?
C48 C59 N60 124.3(10) . . ?
C63 C59 N60 108.0 . . ?
C59 C63 H63 126.0 . . ?
C62 C63 C59 108.0 . . ?
C62 C63 H63 126.0 . . ?
C63 C62 H62 126.0 . . ?
C63 C62 C61 108.0 . . ?
C61 C62 H62 126.0 . . ?
C62 C61 H61 126.0 . . ?
N60 C61 C62 108.0 . . ?
N60 C61 H61 126.0 . . ?
C59 N60 Co5 127.0(7) . 20_566 ?
C61 N60 Co5 124.6(8) . 20_566 ?
C61 N60 C59 108.0 . . ?
C68 C67 H67 126.0 . . ?
C66 C67 H67 126.0 . . ?
C66 C67 C68 108.0 . . ?
C67 C68 H68 126.0 . . ?
C64 C68 C67 108.0 . . ?
C64 C68 H68 126.0 . . ?
C48 C64 C68 126.0(11) . . ?
C48 C64 N65 125.6(12) . . ?
N65 C64 C68 108.0 . . ?
C64 N65 Co5 127.8(9) . 20_566 ?
C64 N65 C66 108.00(5) . . ?
C66 N65 Co5 124.0(10) . 20_566 ?
C67 C66 N65 108.0 . . ?
C67 C66 H66 126.0 . . ?
N65 C66 H66 126.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 C78 119.8(5) . . ?
C73 C74 C78 120.0(5) . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C71 C76 C75 120.0 . . ?
C71 C76 H76 120.0 . . ?
C76 C71 C77 118.6(6) . . ?
C72 C71 C76 120.0 . . ?
C72 C71 C77 121.2(6) . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
O15 C77 C71 114.1(8) . . ?
O16 C77 O15 126.7(7) . . ?
O16 C77 C71 119.2(8) . . ?
C79 C78 C74 116.0(10) . . ?
C84 C78 C74 117.8(9) . . ?
C84 C78 C79 125.6(10) . . ?
C89 C78 C74 118.4(10) . . ?
C94 C78 C74 118.3(10) . . ?
C94 C78 C89 123.2(11) . . ?
C82 C83 H83 126.0 . . ?
C82 C83 C79 108.0 . . ?
C79 C83 H83 126.0 . . ?
C83 C82 H82 126.0 . . ?
C81 C82 C83 108.0 . . ?
C81 C82 H82 126.0 . . ?
C82 C81 H81 126.0 . . ?
C82 C81 N80 108.0 . . ?
N80 C81 H81 126.0 . . ?
C81 N80 Co5 124.7(8) . . ?
C79 N80 Co5 126.8(8) . . ?
C79 N80 C81 108.0 . . ?
C78 C79 C83 129.2(11) . . ?
C78 C79 N80 122.7(11) . . ?
N80 C79 C83 108.0 . . ?
C78 C84 N85 122.9(11) . . ?
C78 C84 C88 128.9(11) . . ?
N85 C84 C88 108.00(6) . . ?
C84 N85 Co5 129.3(9) . . ?
C84 N85 C86 108.0 . . ?
C86 N85 Co5 121.9(10) . . ?
N85 C86 H86 126.0 . . ?
N85 C86 C87 108.0 . . ?
C87 C86 H86 126.0 . . ?
C86 C87 H87 126.0 . . ?
C88 C87 C86 108.0 . . ?
C88 C87 H87 126.0 . . ?
C84 C88 H88 126.0 . . ?
C87 C88 C84 108.0 . . ?
C87 C88 H88 126.0 . . ?
C78 C89 C93 127.3(12) . . ?
C78 C89 N90 124.6(11) . . ?
N90 C89 C93 108.0 . . ?
C89 C93 H93 126.0 . . ?
C89 C93 C92 108.0 . . ?
C92 C93 H93 126.0 . . ?
C93 C92 H92 126.0 . . ?
C91 C92 C93 108.0 . . ?
C91 C92 H92 126.0 . . ?
C92 C91 H91 126.0 . . ?
C92 C91 N90 108.0 . . ?
N90 C91 H91 126.0 . . ?
C89 N90 Co5 127.3(9) . . ?
C89 N90 C91 108.0 . . ?
C91 N90 Co5 124.1(9) . . ?
C78 C94 N95 125.6(12) . . ?
C78 C94 C98 126.4(12) . . ?
C98 C94 N95 108.0 . . ?
C94 N95 Co5 126.9(8) . . ?
C94 N95 C96 108.0 . . ?
C96 N95 Co5 125.0(8) . . ?
N95 C96 H96 126.0 . . ?
C97 C96 N95 108.0 . . ?
C97 C96 H96 126.0 . . ?
C96 C97 H97 126.0 . . ?
C96 C97 C98 108.0 . . ?
C98 C97 H97 126.0 . . ?
C94 C98 C97 108.0 . . ?
C94 C98 H98 126.0 . . ?
C97 C98 H98 126.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C107 120.0(5) . . ?
C106 C101 C107 119.9(5) . . ?
C101 C106 H106 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 C108 121.1(5) . . ?
C105 C104 C108 118.7(5) . . ?
O17 C107 O18 125.2(7) . . ?
O17 C107 C101 117.6(7) . . ?
O18 C107 C101 117.2(7) . . ?
C109 C108 C104 120.3(11) . . ?
C109 C108 C114 120.0(11) . . ?
C114 C108 C104 119.0(11) . . ?
C119 C108 C104 118.0(11) . . ?
C119 C108 C124 125.4(10) . . ?
C124 C108 C104 116.5(10) . . ?
C108 C109 N110 126.3(11) . . ?
C108 C109 C113 125.6(11) . . ?
C113 C109 N110 108.0 . . ?
C109 N110 Co5 127.3(8) . 21_656 ?
C111 N110 Co5 123.6(8) . 21_656 ?
C111 N110 C109 108.0 . . ?
N110 C111 H111 126.0 . . ?
C112 C111 N110 108.0 . . ?
C112 C111 H111 126.0 . . ?
C111 C112 H112 126.0 . . ?
C111 C112 C113 108.0 . . ?
C113 C112 H112 126.0 . . ?
C109 C113 C112 108.0 . . ?
C109 C113 H113 126.0 . . ?
C112 C113 H113 126.0 . . ?
C114 N115 Co5 130.9(10) . 21_656 ?
C116 N115 Co5 121.0(10) . 21_656 ?
C116 N115 C114 108.0 . . ?
C108 C114 N115 122.6(12) . . ?
C108 C114 C118 127.8(12) . . ?
N115 C114 C118 108.0 . . ?
C114 C118 H118 126.0 . . ?
C117 C118 C114 108.0 . . ?
C117 C118 H118 126.0 . . ?
C118 C117 H117 126.0 . . ?
C118 C117 C116 108.0 . . ?
C116 C117 H117 126.0 . . ?
N115 C116 C117 108.0 . . ?
N115 C116 H116 126.0 . . ?
C117 C116 H116 126.0 . . ?
C108 C119 C123 126.1(12) . . ?
C108 C119 N120 125.8(12) . . ?
C123 C119 N120 108.0 . . ?
C119 C123 H123 126.0 . . ?
C119 C123 C122 108.0 . . ?
C122 C123 H123 126.0 . . ?
C123 C122 H122 126.0 . . ?
C121 C122 C123 108.0 . . ?
C121 C122 H122 126.0 . . ?
C122 C121 H121 126.0 . . ?
N120 C121 C122 108.0 . . ?
N120 C121 H121 126.0 . . ?
C119 N120 Co5 127.4(9) . 21_656 ?
C121 N120 Co5 124.1(9) . 21_656 ?
C121 N120 C119 108.0 . . ?
C108 C124 C128 128.9(10) . . ?
C108 C124 N125 123.1(10) . . ?
C128 C124 N125 108.0 . . ?
C124 C128 H128 126.0 . . ?
C124 C128 C127 108.0 . . ?
C127 C128 H128 126.0 . . ?
C128 C127 H127 126.0 . . ?
C126 C127 C128 108.0 . . ?
C126 C127 H127 126.0 . . ?
C127 C126 H126 126.0 . . ?
C127 C126 N125 108.0 . . ?
N125 C126 H126 126.0 . . ?
C124 N125 Co5 126.3(8) . 21_656 ?
C124 N125 C126 108.0 . . ?
C126 N125 Co5 125.6(8) . 21_656 ?
C133 C132 H132 120.0 . . ?
C133 C132 C131 120.0 . . ?
C131 C132 H132 120.0 . . ?
C132 C133 H133 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H133 120.0 . . ?
C133 C134 C135 120.0 . . ?
C133 C134 C138 122.2(5) . . ?
C135 C134 C138 117.4(5) . . ?
C134 C135 H135 120.0 . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 H136 120.0 . . ?
C131 C136 C135 120.0 . . ?
C131 C136 H136 120.0 . . ?
C132 C131 C137 121.0(5) . . ?
C136 C131 C132 120.0 . . ?
C136 C131 C137 119.0(5) . . ?
O19 C137 C131 117.4(7) . . ?
O20 C137 O19 124.9(7) . . ?
O20 C137 C131 117.8(8) . . ?
C134 C138 C144 114.1(7) . . ?
C134 C138 C154 115.8(7) . . ?
C139 C138 C134 124.2(8) . . ?
C139 C138 C144 116.7(8) . . ?
C149 C138 C134 124.0(7) . . ?
C149 C138 C154 119.2(8) . . ?
C141 N140 Co6 125.1(6) . 3_675 ?
C141 N140 Co6 125.1(6) . 2_765 ?
C141 N140 Co6 125.1(6) . . ?
C141 N140 C139 108.0 . . ?
C139 N140 Co6 126.9(6) . 3_675 ?
C139 N140 Co6 126.9(6) . . ?
C139 N140 Co6 126.9(6) . 2_765 ?
N140 C141 H141 126.0 . . ?
N140 C141 C142 108.0 . . ?
C142 C141 H141 126.0 . . ?
C141 C142 H142 126.0 . . ?
C141 C142 C143 108.0 . . ?
C143 C142 H142 126.0 . . ?
C142 C143 H143 126.0 . . ?
C139 C143 C142 108.0 . . ?
C139 C143 H143 126.0 . . ?
C138 C139 N140 123.8(9) . . ?
C138 C139 C143 116.0(8) . . ?
C143 C139 N140 108.0 . . ?
N145 C144 C138 119.5(10) . . ?
N145 C144 C148 111.4(10) . . ?
C148 C144 C138 129.0(11) . . ?
C144 N145 Co6 127.0(8) . . ?
C144 N145 C146 108.3(12) . . ?
C146 N145 Co6 124.3(11) . . ?
N145 C146 H146 127.0 . . ?
N145 C146 C147 106.0(14) . . ?
C147 C146 H146 127.0 . . ?
C146 C147 H147 125.5 . . ?
C148 C147 C146 108.9(13) . . ?
C148 C147 H147 125.5 . . ?
C144 C148 C147 105.3(12) . . ?
C144 C148 H148 127.3 . . ?
C147 C148 H148 127.3 . . ?
C138 C149 N150 129.8(8) . . ?
C138 C149 C153 122.2(8) . . ?
C153 C149 N150 108.0 . . ?
C149 N150 Co6 126.1(6) . 2_765 ?
C149 N150 Co6 126.1(6) . . ?
C149 N150 Co6 126.1(6) . 3_675 ?
C149 N150 C151 108.0 . . ?
C151 N150 Co6 123.3(6) . 3_675 ?
C151 N150 Co6 123.3(6) . 2_765 ?
C151 N150 Co6 123.3(6) . . ?
N150 C151 H151 126.0 . . ?
N150 C151 C152 108.0 . . ?
C152 C151 H151 126.0 . . ?
C151 C152 H152 126.0 . . ?
C151 C152 C153 108.0 . . ?
C153 C152 H152 126.0 . . ?
C149 C153 C152 108.0 . . ?
C149 C153 H153 126.0 . . ?
C152 C153 H153 126.0 . . ?
C154 N155 Co6 123.7(6) . . ?
C154 N155 Co6 123.7(6) . 3_675 ?
C154 N155 Co6 123.7(6) . 2_765 ?
C156 N155 Co6 128.2(6) . 3_675 ?
C156 N155 Co6 128.2(6) . 2_765 ?
C156 N155 Co6 128.2(6) . . ?
C156 N155 C154 108.0 . . ?
N155 C154 C138 123.9(8) . . ?
C158 C154 C138 127.8(8) . . ?
C158 C154 N155 108.0 . . ?
C154 C158 H158 126.0 . . ?
C157 C158 C154 108.0 . . ?
C157 C158 H158 126.0 . . ?
C158 C157 H157 126.0 . . ?
C158 C157 C156 108.0 . . ?
C156 C157 H157 126.0 . . ?
N155 C156 H156 126.0 . . ?
C157 C156 N155 108.0 . . ?
C157 C156 H156 126.0 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27 C29A H29D 109(2) . . ?
C27 C29A H29E 109(2) . . ?
C27 C29A H29F 109.5(17) . . ?
H29D C29A H29E 109(2) . . ?
H29D C29A H29F 109(3) . . ?
H29E C29A H29F 109(3) . . ?
C27 C30A H30D 109.5 . . ?
C27 C30A H30E 109.5 . . ?
C27 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.210 -0.467 -0.142 154761.8 21632.6 ?
2 0.000 0.000 0.089 29.6 13.8 ?
3 0.000 0.000 0.411 29.6 13.5 ?
4 0.000 0.000 0.589 29.6 13.9 ?
5 0.000 0.000 0.911 29.6 13.6 ?
6 0.333 0.667 0.077 29.6 13.5 ?
7 0.333 0.667 0.577 29.6 13.6 ?
8 0.333 0.667 0.756 29.6 13.8 ?
9 0.333 0.667 0.256 29.6 13.9 ?
10 0.667 0.333 0.744 29.6 13.5 ?
11 0.667 0.333 0.244 29.6 13.6 ?
12 0.667 0.333 0.423 29.6 13.8 ?
13 0.667 0.333 0.923 29.6 13.9 ?

