# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_190420_BO4_Copdms2
_database_code_depnum_ccdc_archive 'CCDC 1970380'
loop_
_audit_author_name
_audit_author_address
'Yongbing Shen'
;Department of Chemistry
Japan
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;
_audit_creation_date             2019-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C16 H20 Co N4 O8 S4, 4(C10 H8 O4 S4), 3(H2 O)'
_chemical_formula_sum            'C56 H58 Co N4 O27 S20'
_chemical_formula_weight         1919.19
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96581 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12444 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.498(12)
_cell_length_b                   13.717(14)
_cell_length_c                   22.91(2)
_cell_angle_alpha                102.965(12)
_cell_angle_beta                 101.501(14)
_cell_angle_gamma                99.116(18)
_cell_volume                     3664(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9067
_cell_measurement_theta_min      3.0104
_cell_measurement_theta_max      27.3929

_exptl_crystal_description       Plate
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.8000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.0200
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.7395
_exptl_crystal_F_000             1976.5621
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7669
_exptl_special_details           
;
 ?
;

_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24593
_diffrn_reflns_theta_full        27.3514
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         3.98
_diffrn_ambient_temperature      120.35
_diffrn_measured_fraction_theta_full 88.7000
_diffrn_measured_fraction_theta_max 27.3929
_diffrn_measurement_device_type  Molybdenum
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                8726
_reflns_number_total             14567
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         2.7842
_refine_diff_density_min         -1.0129
_refine_diff_density_rms         0.2362
_refine_ls_d_res_high            0.7735
_refine_ls_d_res_low             5.1165
_refine_ls_goodness_of_fit_ref   1.0266
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    89
_refine_ls_number_parameters     986
_refine_ls_number_reflns         14567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      1.0266
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1099P)²+3.3443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2209
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O27(H27a,H27b), O26(H26a,H26b), O25(H25a,H25b)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C30(H30a,H30b), C32(H32a,H32b), C9(H9a,H9b), C19(H19a,H19b),
 C40(H40a,H40b), C21(H21a,H21b), C1(H1a,H1b), C29(H29a,H29b), C31(H31a,H31b),
 C22(H22a,H22b), C11(H11a,H11b), C39(H39a,H39b), C10(H10a,H10b), C20(H20a,H20b),
  C2(H2a,H2b)
2.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C43(H43), C44(H44), C02Q(H02Q), C52(H52), C53(H53), C54(H54),
 C55(H55)
2.d Idealised Me refined as rotating group:
 C48(H48a,H48b,H48c), C49(H49a,H49b,H49c), C47(H47a,H47b,H47c), C50(H50a,H50b,
 H50c)
;
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_refinement_flags_posn
Co1 Co 0.24216(6) 0.28243(6) 0.53688(3) 0.01424(19) Uani 1.000000 .
S11 S 0.26486(10) 0.58382(10) 0.94678(5) 0.0108(3) Uani 1.000000 .
S7 S 0.02250(10) 0.42646(10) 1.08879(6) 0.0118(3) Uani 1.000000 .
S9 S 0.39376(10) 0.68103(10) 1.09100(5) 0.0107(3) Uani 1.000000 .
S6 S -0.11506(10) 0.33368(10) 0.94555(5) 0.0104(3) Uani 1.000000 .
S15 S 0.99216(10) 0.91984(10) 1.05923(6) 0.0111(3) Uani 1.000000 .
S16 S 0.77844(11) 0.93188(10) 1.09724(6) 0.0116(3) Uani 1.000000 .
S14 S 0.85298(11) 0.82444(10) 0.91676(6) 0.0116(3) Uani 1.000000 .
S5 S 0.09928(11) 0.32126(10) 0.90811(6) 0.0125(3) Uani 1.000000 .
S13 S 0.64174(10) 0.84080(10) 0.95686(5) 0.0107(3) Uani 1.000000 .
S3 S -0.13919(10) 0.16551(10) 0.05269(5) 0.0109(3) Uani 1.000000 .
S8 S 0.23594(10) 0.41480(10) 1.04983(6) 0.0115(3) Uani 1.000000 .
S1 S -0.26831(11) 0.07043(10) -0.09115(6) 0.0116(3) Uani 1.000000 .
S2 S -0.48661(10) 0.08089(10) -0.05721(5) 0.0106(3) Uani 1.000000 .
S10 S 0.61145(10) 0.66954(10) 1.05781(5) 0.0104(3) Uani 1.000000 .
S4 S -0.35848(10) 0.17522(10) 0.08485(5) 0.0110(3) Uani 1.000000 .
S12 S 0.48345(10) 0.57138(10) 0.91510(6) 0.0102(3) Uani 1.000000 .
S17 S 0.42114(11) 0.48024(11) 0.61686(6) 0.0171(3) Uani 1.000000 .
S18 S 0.04635(12) 0.25001(11) 0.42009(6) 0.0180(3) Uani 1.000000 .
S19 S 0.05445(12) 0.21405(12) 0.60459(6) 0.0184(3) Uani 1.000000 .
S20 S 0.41769(11) 0.16269(11) 0.48881(6) 0.0176(3) Uani 1.000000 .
O6 O -0.2258(3) 0.2611(3) 0.82685(16) 0.0128(8) Uani 1.000000 .
O12 O 0.3741(3) 0.4857(3) 0.79718(15) 0.0112(7) Uani 1.000000 .
O11 O 0.1604(3) 0.5020(3) 0.82770(15) 0.0123(8) Uani 1.000000 .
O13 O 0.5260(3) 0.7665(3) 0.84013(16) 0.0147(8) Uani 1.000000 .
O2 O -0.3788(3) -0.0017(3) -0.20941(16) 0.0155(8) Uani 1.000000 .
O5 O -0.0148(3) 0.2489(3) 0.79014(16) 0.0159(8) Uani 1.000000 .
O10 O 0.7166(3) 0.7448(3) 1.17642(16) 0.0145(8) Uani 1.000000 .
O1 O -0.5925(3) 0.0073(3) -0.17605(16) 0.0135(8) Uani 1.000000 .
O14 O 0.7328(3) 0.7486(3) 0.80009(15) 0.0168(8) Uani 1.000000 .
O16 O 1.1043(3) 0.9964(3) 1.17761(16) 0.0171(8) Uani 1.000000 .
O4 O -0.2505(3) 0.2545(3) 0.20356(16) 0.0154(8) Uani 1.000000 .
O8 O 0.3481(3) 0.4857(3) 1.16835(17) 0.0181(9) Uani 1.000000 .
O15 O 0.8942(3) 1.0068(3) 1.21460(16) 0.0174(8) Uani 1.000000 .
O3 O -0.0352(3) 0.2451(3) 0.17179(16) 0.0159(8) Uani 1.000000 .
O9 O 0.5039(3) 0.7590(3) 1.21002(15) 0.0143(8) Uani 1.000000 .
O7 O 0.1393(3) 0.4965(3) 1.20670(16) 0.0171(8) Uani 1.000000 .
O21 O 0.4362(3) 0.4016(3) 0.65033(18) 0.0225(9) Uani 1.000000 .
O20 O 0.0341(4) 0.3106(3) 0.5931(2) 0.0284(10) Uani 1.000000 .
O23 O 0.0408(3) 0.1501(3) 0.43272(18) 0.0225(9) Uani 1.000000 .
O19 O 0.0541(3) 0.2053(3) 0.66746(18) 0.0230(9) Uani 1.000000 .
O24 O 0.0368(3) 0.2486(3) 0.35461(18) 0.0262(10) Uani 1.000000 .
O17 O 0.5242(3) 0.1437(3) 0.51858(18) 0.0253(10) Uani 1.000000 .
O18 O 0.4260(3) 0.2527(3) 0.46389(19) 0.0265(10) Uani 1.000000 .
O27 O 0.1323(4) 0.5249(4) 0.63733(19) 0.0317(11) Uani 1.000000 .
O22 O 0.4156(4) 0.5796(3) 0.65488(18) 0.0277(10) Uani 1.000000 .
N3 N 0.1693(4) 0.1996(4) 0.5866(2) 0.0161(10) Uani 1.000000 .
N4 N 0.3335(4) 0.1731(4) 0.5323(2) 0.0202(11) Uani 1.000000 .
C14 C 0.6311(4) 0.7928(4) 0.8782(2) 0.0116(10) Uani 1.000000 .
N2 N 0.3136(4) 0.4322(4) 0.5608(2) 0.0179(10) Uani 1.000000 .
C37 C 0.2441(4) 0.4579(4) 1.1298(2) 0.0116(10) Uani 1.000000 .
N1 N 0.1591(4) 0.3230(4) 0.4646(2) 0.0182(10) Uani 1.000000 .
C35 C 0.0305(4) 0.3550(4) 0.9680(2) 0.0071(10) Uani 1.000000 .
O26 O 0.5907(4) 0.2602(4) 0.6515(2) 0.0422(13) Uani 1.000000 .
C28 C 0.2628(4) 0.5323(4) 0.8693(2) 0.0099(10) Uani 1.000000 .
C4 C -0.4897(4) 0.0365(4) -0.1352(2) 0.0122(11) Uani 1.000000 .
C34 C -0.1223(4) 0.2883(4) 0.8666(2) 0.0117(11) Uani 1.000000 .
C17 C 1.0004(4) 0.9663(4) 1.1383(2) 0.0108(10) Uani 1.000000 .
C7 C -0.1379(4) 0.2135(4) 0.1308(2) 0.0109(10) Uani 1.000000 .
C24 C 0.6152(4) 0.7166(4) 1.1364(2) 0.0101(10) Uani 1.000000 .
C27 C 0.3612(4) 0.5250(4) 0.8549(2) 0.0104(10) Uani 1.000000 .
C23 C 0.5155(4) 0.7231(4) 1.1512(2) 0.0126(11) Uani 1.000000 .
C5 C -0.3412(4) 0.1025(4) -0.0340(2) 0.0105(10) Uani 1.000000 .
C16 C 0.8473(4) 0.8994(4) 1.0381(2) 0.0112(10) Uani 1.000000 .
C38 C 0.1468(4) 0.4639(4) 1.1469(2) 0.0128(11) Uani 1.000000 .
C25 C 0.4655(4) 0.6467(4) 1.0336(2) 0.0095(10) Uani 1.000000 .
C36 C 0.0896(4) 0.3933(4) 1.0287(2) 0.0096(10) Uani 1.000000 .
C12 C 0.5273(5) 0.6994(4) 0.7801(2) 0.0170(12) Uani 1.000000 .
C30 C 0.1682(4) 0.4369(4) 0.7684(2) 0.0116(11) Uani 1.000000 .
C32 C -0.2201(4) 0.2023(4) 0.7658(2) 0.0162(12) Uani 1.000000 .
C33 C -0.0250(4) 0.2816(4) 0.8496(2) 0.0124(11) Uani 1.000000 .
C3 C -0.3906(4) 0.0321(4) -0.1508(2) 0.0114(10) Uani 1.000000 .
C13 C 0.7273(4) 0.7852(4) 0.8594(2) 0.0128(11) Uani 1.000000 .
C8 C -0.2376(5) 0.2195(4) 0.1451(2) 0.0131(11) Uani 1.000000 .
C18 C 0.9043(4) 0.9725(4) 1.1557(2) 0.0133(11) Uani 1.000000 .
C26 C 0.4093(4) 0.6052(4) 0.9721(2) 0.0096(10) Uani 1.000000 .
C9 C -0.0465(4) 0.3089(4) 0.2296(2) 0.0147(11) Uani 1.000000 .
O25 O 0.2693(4) 0.2401(5) 0.3483(2) 0.0562(16) Uani 1.000000 .
C19 C 1.0992(5) 1.0607(5) 1.2371(2) 0.0188(12) Uani 1.000000 .
C6 C -0.2851(4) 0.1424(4) 0.0276(2) 0.0082(10) Uani 1.000000 .
C15 C 0.7869(4) 0.8590(4) 0.9772(2) 0.0082(10) Uani 1.000000 .
C40 C 0.3432(5) 0.5472(4) 1.2288(2) 0.0212(13) Uani 1.000000 .
C21 C 0.7093(4) 0.8090(4) 1.2365(2) 0.0137(11) Uani 1.000000 .
C46 C 0.3048(4) 0.0983(4) 0.5632(2) 0.0172(12) Uani 1.000000 .
C1 C -0.4825(4) -0.0084(4) -0.2542(2) 0.0169(12) Uani 1.000000 .
C29 C 0.2734(4) 0.4826(4) 0.7506(2) 0.0152(11) Uani 1.000000 .
C31 C -0.1188(4) 0.2503(4) 0.7471(2) 0.0170(12) Uani 1.000000 .
C56 C 0.1904(4) 0.4280(4) 0.4649(3) 0.0165(11) Uani 1.000000 .
C22 C 0.6055(4) 0.7630(4) 1.2553(2) 0.0161(12) Uani 1.000000 .
C41 C 0.2139(4) 0.1105(4) 0.5916(2) 0.0147(11) Uani 1.000000 .
C51 C 0.2739(4) 0.4872(4) 0.5175(3) 0.0167(11) Uani 1.000000 .
C11 C 0.6255(5) 0.7431(4) 0.7578(2) 0.0187(12) Uani 1.000000 .
C39 C 0.2450(5) 0.5015(4) 1.2501(2) 0.0190(12) Uani 1.000000 .
C10 C -0.1482(4) 0.2614(5) 0.2491(2) 0.0158(12) Uani 1.000000 .
C20 C 1.0002(4) 1.0125(4) 1.2582(2) 0.0162(12) Uani 1.000000 .
C2 C -0.5837(5) -0.0560(4) -0.2346(2) 0.0171(12) Uani 1.000000 .
C42 C 0.1773(5) 0.0393(4) 0.6228(2) 0.0183(12) Uani 1.000000 .
C02Q C 0.3547(5) 0.0158(4) 0.5661(3) 0.0221(13) Uani 1.000000 .
C43 C 0.2250(5) -0.0440(4) 0.6247(3) 0.0244(14) Uani 1.000000 .
C55 C 0.1483(5) 0.4752(5) 0.4196(3) 0.0204(12) Uani 1.000000 .
C48 C -0.0558(5) 0.1146(5) 0.5534(3) 0.0254(14) Uani 1.000000 .
C49 C -0.0656(5) 0.3031(5) 0.4420(3) 0.0258(14) Uani 1.000000 .
C44 C 0.3153(5) -0.0566(5) 0.5971(3) 0.0213(13) Uani 1.000000 .
C53 C 0.2693(5) 0.6374(5) 0.4771(3) 0.0232(13) Uani 1.000000 .
C52 C 0.3136(5) 0.5923(4) 0.5234(3) 0.0194(12) Uani 1.000000 .
C47 C 0.3551(5) 0.0529(5) 0.4254(3) 0.0257(14) Uani 1.000000 .
C54 C 0.1856(5) 0.5777(5) 0.4252(3) 0.0258(14) Uani 1.000000 .
C50 C 0.5388(5) 0.5007(6) 0.5854(3) 0.0322(16) Uani 1.000000 .
H42 H 0.1187(5) 0.0488(4) 0.6429(2) 0.0219(14) Uiso 1.000000 R
H43 H 0.1973(5) -0.0931(4) 0.6444(3) 0.0293(16) Uiso 1.000000 R
H44 H 0.3497(5) -0.1131(5) 0.5993(3) 0.0256(15) Uiso 1.000000 R
H02Q H 0.4152(5) 0.0073(4) 0.5475(3) 0.0265(15) Uiso 1.000000 R
H52 H 0.3702(5) 0.6324(4) 0.5586(3) 0.0233(15) Uiso 1.000000 R
H53 H 0.2959(5) 0.7079(5) 0.4809(3) 0.0278(16) Uiso 1.000000 R
H54 H 0.1547(5) 0.6079(5) 0.3941(3) 0.0309(17) Uiso 1.000000 R
H55 H 0.0926(5) 0.4354(5) 0.3839(3) 0.0245(15) Uiso 1.000000 R
H12a H 0.5327(5) 0.6302(4) 0.7846(2) 0.0204(14) Uiso 1.000000 R
H12b H 0.4569(5) 0.6934(4) 0.7494(2) 0.0204(14) Uiso 1.000000 R
H30a H 0.1714(4) 0.3669(4) 0.7724(2) 0.0140(13) Uiso 1.000000 R
H30b H 0.1011(4) 0.4322(4) 0.7357(2) 0.0140(13) Uiso 1.000000 R
H32a H -0.2162(4) 0.1312(4) 0.7668(2) 0.0194(14) Uiso 1.000000 R
H32b H -0.2887(4) 0.1998(4) 0.7347(2) 0.0194(14) Uiso 1.000000 R
H9a H 0.0218(4) 0.3175(4) 0.2625(2) 0.0176(13) Uiso 1.000000 R
H9b H -0.0538(4) 0.3775(4) 0.2245(2) 0.0176(13) Uiso 1.000000 R
H19a H 1.1693(5) 1.0683(5) 1.2684(2) 0.0225(15) Uiso 1.000000 R
H19b H 1.0913(5) 1.1297(5) 1.2330(2) 0.0225(15) Uiso 1.000000 R
H40a H 0.4131(5) 0.5522(4) 1.2597(2) 0.0255(16) Uiso 1.000000 R
H40b H 0.3377(5) 0.6173(4) 1.2261(2) 0.0255(16) Uiso 1.000000 R
H21a H 0.7771(4) 0.8135(4) 1.2687(2) 0.0164(13) Uiso 1.000000 R
H21b H 0.7056(4) 0.8791(4) 1.2330(2) 0.0164(13) Uiso 1.000000 R
H1a H -0.4889(4) 0.0610(4) -0.2582(2) 0.0202(14) Uiso 1.000000 R
H1b H -0.4808(4) -0.0505(4) -0.2952(2) 0.0202(14) Uiso 1.000000 R
H29a H 0.2704(4) 0.5528(4) 0.7470(2) 0.0182(14) Uiso 1.000000 R
H29b H 0.2763(4) 0.4406(4) 0.7099(2) 0.0182(14) Uiso 1.000000 R
H31a H -0.1219(4) 0.3219(4) 0.7468(2) 0.0204(14) Uiso 1.000000 R
H31b H -0.1196(4) 0.2121(4) 0.7048(2) 0.0204(14) Uiso 1.000000 R
H22a H 0.6037(4) 0.8050(4) 1.2962(2) 0.0193(14) Uiso 1.000000 R
H22b H 0.6094(4) 0.6930(4) 1.2589(2) 0.0193(14) Uiso 1.000000 R
H11a H 0.6200(5) 0.8126(4) 0.7537(2) 0.0225(15) Uiso 1.000000 R
H11b H 0.6227(5) 0.6997(4) 0.7164(2) 0.0225(15) Uiso 1.000000 R
H39a H 0.2461(5) 0.5436(4) 1.2915(2) 0.0227(15) Uiso 1.000000 R
H39b H 0.2508(5) 0.4317(4) 1.2535(2) 0.0227(15) Uiso 1.000000 R
H10a H -0.1506(4) 0.3037(5) 0.2897(2) 0.0189(14) Uiso 1.000000 R
H10b H -0.1419(4) 0.1921(5) 0.2533(2) 0.0189(14) Uiso 1.000000 R
H20a H 1.0007(4) 1.0537(4) 1.2997(2) 0.0194(14) Uiso 1.000000 R
H20b H 1.0071(4) 0.9427(4) 1.2612(2) 0.0194(14) Uiso 1.000000 R
H2a H -0.5770(5) -0.1251(4) -0.2302(2) 0.0206(14) Uiso 1.000000 R
H2b H -0.6524(5) -0.0634(4) -0.2669(2) 0.0206(14) Uiso 1.000000 R
H48a H -0.1274(5) 0.1257(17) 0.5618(12) 0.038(2) Uiso 1.000000 GR
H48b H -0.057(2) 0.115(2) 0.5106(3) 0.038(2) Uiso 1.000000 GR
H48c H -0.0441(18) 0.0484(6) 0.5596(13) 0.038(2) Uiso 1.000000 GR
H49a H -0.1369(5) 0.2562(15) 0.4194(14) 0.039(2) Uiso 1.000000 GR
H49b H -0.0576(19) 0.313(3) 0.4865(4) 0.039(2) Uiso 1.000000 GR
H49c H -0.064(2) 0.3691(15) 0.4320(17) 0.039(2) Uiso 1.000000 GR
H47a H 0.4067(14) 0.0418(18) 0.3987(10) 0.039(2) Uiso 1.000000 GR
H47b H 0.338(3) -0.0073(7) 0.4411(3) 0.039(2) Uiso 1.000000 GR
H47c H 0.2856(17) 0.0638(13) 0.4017(11) 0.039(2) Uiso 1.000000 GR
H50a H 0.6066(7) 0.528(3) 0.6190(3) 0.048(2) Uiso 1.000000 GR
H50b H 0.545(2) 0.4356(8) 0.5593(17) 0.048(2) Uiso 1.000000 GR
H50c H 0.5299(18) 0.550(3) 0.5605(17) 0.048(2) Uiso 1.000000 GR
H27a H 0.197(2) 0.532(5) 0.628(3) 0.0475(17) Uiso 1.000000 G
H27b H 0.082(3) 0.484(5) 0.6058(18) 0.0475(17) Uiso 1.000000 G
H26a H 0.561(6) 0.215(4) 0.6161(18) 0.0633(19) Uiso 1.000000 G
H26b H 0.555(5) 0.310(4) 0.655(3) 0.0633(19) Uiso 1.000000 G
H25a H 0.287(6) 0.264(7) 0.3883(5) 0.084(2) Uiso 1.000000 G
H25b H 0.199(2) 0.211(7) 0.339(3) 0.084(2) Uiso 1.000000 G


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 N3 2.020(5) . ?
Co1 N4 2.021(5) . ?
Co1 N2 2.009(5) . ?
Co1 N1 2.009(5) . ?
S11 C28 1.751(5) . ?
S11 C26 1.737(5) . ?
S7 C38 1.751(5) . ?
S7 C36 1.761(5) . ?
S9 C23 1.754(5) . ?
S9 C25 1.755(5) . ?
S6 C35 1.746(5) . ?
S6 C34 1.753(5) . ?
S15 C17 1.756(5) . ?
S15 C16 1.738(5) . ?
S16 C16 1.758(5) . ?
S16 C18 1.767(5) . ?
S14 C13 1.753(5) . ?
S14 C15 1.763(5) . ?
S5 C35 1.774(5) . ?
S5 C33 1.754(5) . ?
S13 C14 1.743(5) . ?
S13 C15 1.743(5) . ?
S3 C7 1.759(5) . ?
S3 C6 1.753(5) . ?
S8 C37 1.772(5) . ?
S8 C36 1.754(5) . ?
S1 C5 1.755(5) . ?
S1 C3 1.751(5) . ?
S2 C4 1.744(5) . ?
S2 C5 1.745(5) . ?
S10 C24 1.760(5) . ?
S10 C25 1.752(5) . ?
S4 C8 1.749(5) . ?
S4 C6 1.764(5) . ?
S12 C27 1.761(5) . ?
S12 C26 1.768(5) . ?
S17 O21 1.471(4) . ?
S17 O22 1.464(4) . ?
S17 N2 1.595(5) . ?
S17 C50 1.773(6) . ?
S18 O23 1.457(4) . ?
S18 O24 1.476(4) . ?
S18 N1 1.597(5) . ?
S18 C49 1.782(6) . ?
S19 O20 1.457(5) . ?
S19 O19 1.472(4) . ?
S19 N3 1.600(5) . ?
S19 C48 1.782(6) . ?
S20 O17 1.461(4) . ?
S20 O18 1.470(4) . ?
S20 N4 1.588(5) . ?
S20 C47 1.783(6) . ?
O6 C34 1.367(6) . ?
O6 C32 1.471(6) . ?
O12 C27 1.362(6) . ?
O12 C29 1.467(6) . ?
O11 C28 1.373(6) . ?
O11 C30 1.479(6) . ?
O13 C14 1.367(6) . ?
O13 C12 1.478(6) . ?
O2 C3 1.365(6) . ?
O2 C1 1.459(6) . ?
O5 C33 1.374(6) . ?
O5 C31 1.472(6) . ?
O10 C24 1.348(6) . ?
O10 C21 1.486(6) . ?
O1 C4 1.370(6) . ?
O1 C2 1.459(6) . ?
O14 C13 1.359(6) . ?
O14 C11 1.469(7) . ?
O16 C17 1.366(6) . ?
O16 C19 1.468(6) . ?
O4 C8 1.369(6) . ?
O4 C10 1.456(6) . ?
O8 C37 1.359(6) . ?
O8 C40 1.470(6) . ?
O15 C18 1.364(6) . ?
O15 C20 1.471(6) . ?
O3 C7 1.370(6) . ?
O3 C9 1.460(6) . ?
O9 C23 1.371(6) . ?
O9 C22 1.455(6) . ?
O7 C38 1.369(6) . ?
O7 C39 1.468(6) . ?
O27 H27a 0.8700 . ?
O27 H27b 0.8700 . ?
N3 C41 1.439(7) . ?
N4 C46 1.412(7) . ?
C14 C13 1.366(7) . ?
N2 C51 1.435(7) . ?
C37 C38 1.358(7) . ?
N1 C56 1.429(7) . ?
C35 C36 1.377(7) . ?
O26 H26a 0.8700 . ?
O26 H26b 0.8700 . ?
C28 C27 1.348(7) . ?
C4 C3 1.361(7) . ?
C34 C33 1.359(7) . ?
C17 C18 1.348(7) . ?
C7 C8 1.360(7) . ?
C24 C23 1.367(7) . ?
C5 C6 1.386(7) . ?
C16 C15 1.387(7) . ?
C25 C26 1.387(7) . ?
C12 C11 1.511(8) . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C30 C29 1.536(7) . ?
C30 H30a 0.9900 . ?
C30 H30b 0.9900 . ?
C32 C31 1.516(7) . ?
C32 H32a 0.9900 . ?
C32 H32b 0.9900 . ?
C9 C10 1.527(7) . ?
C9 H9a 0.9900 . ?
C9 H9b 0.9900 . ?
O25 H25a 0.8700 . ?
O25 H25b 0.8700 . ?
C19 C20 1.523(7) . ?
C19 H19a 0.9900 . ?
C19 H19b 0.9900 . ?
C40 C39 1.507(8) . ?
C40 H40a 0.9900 . ?
C40 H40b 0.9900 . ?
C21 C22 1.534(7) . ?
C21 H21a 0.9900 . ?
C21 H21b 0.9900 . ?
C46 C41 1.432(7) . ?
C46 C02Q 1.384(8) . ?
C1 C2 1.526(8) . ?
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
C29 H29a 0.9900 . ?
C29 H29b 0.9900 . ?
C31 H31a 0.9900 . ?
C31 H31b 0.9900 . ?
C56 C51 1.412(8) . ?
C56 C55 1.402(8) . ?
C22 H22a 0.9900 . ?
C22 H22b 0.9900 . ?
C41 C42 1.405(7) . ?
C51 C52 1.414(8) . ?
C11 H11a 0.9900 . ?
C11 H11b 0.9900 . ?
C39 H39a 0.9900 . ?
C39 H39b 0.9900 . ?
C10 H10a 0.9900 . ?
C10 H10b 0.9900 . ?
C20 H20a 0.9900 . ?
C20 H20b 0.9900 . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C42 C43 1.375(8) . ?
C42 H42 0.9500 . ?
C02Q C44 1.426(8) . ?
C02Q H02Q 0.9500 . ?
C43 C44 1.414(8) . ?
C43 H43 0.9500 . ?
C55 C54 1.377(8) . ?
C55 H55 0.9500 . ?
C48 H48a 0.9800 . ?
C48 H48b 0.9800 . ?
C48 H48c 0.9800 . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C44 H44 0.9500 . ?
C53 C52 1.409(8) . ?
C53 C54 1.404(9) . ?
C53 H53 0.9500 . ?
C52 H52 0.9500 . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?
C54 H54 0.9500 . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 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
N4 Co1 N3 81.37(19) . . ?
N2 Co1 N3 129.02(19) . . ?
N2 Co1 N4 122.02(19) . . ?
N1 Co1 N3 124.62(19) . . ?
N1 Co1 N4 125.92(19) . . ?
N1 Co1 N2 80.42(19) . . ?
C26 S11 C28 94.3(2) . . ?
C36 S7 C38 94.1(2) . . ?
C25 S9 C23 94.1(2) . . ?
C34 S6 C35 94.5(2) . . ?
C16 S15 C17 93.9(2) . . ?
C18 S16 C16 93.2(2) . . ?
C15 S14 C13 93.7(2) . . ?
C33 S5 C35 93.9(2) . . ?
C15 S13 C14 94.1(2) . . ?
C6 S3 C7 94.0(2) . . ?
C36 S8 C37 93.8(2) . . ?
C3 S1 C5 92.9(2) . . ?
C5 S2 C4 93.4(2) . . ?
C25 S10 C24 94.3(2) . . ?
C6 S4 C8 94.0(2) . . ?
C26 S12 C27 93.5(2) . . ?
O22 S17 O21 115.1(2) . . ?
N2 S17 O21 106.8(2) . . ?
N2 S17 O22 112.8(3) . . ?
C50 S17 O21 106.8(3) . . ?
C50 S17 O22 107.0(3) . . ?
C50 S17 N2 107.8(3) . . ?
O24 S18 O23 114.7(3) . . ?
N1 S18 O23 106.9(2) . . ?
N1 S18 O24 112.7(2) . . ?
C49 S18 O23 109.3(3) . . ?
C49 S18 O24 106.5(3) . . ?
C49 S18 N1 106.5(3) . . ?
O19 S19 O20 114.9(3) . . ?
N3 S19 O20 106.5(2) . . ?
N3 S19 O19 112.7(2) . . ?
C48 S19 O20 107.4(3) . . ?
C48 S19 O19 106.5(3) . . ?
C48 S19 N3 108.7(3) . . ?
O18 S20 O17 115.2(2) . . ?
N4 S20 O17 113.3(2) . . ?
N4 S20 O18 107.3(3) . . ?
C47 S20 O17 106.0(3) . . ?
C47 S20 O18 107.4(3) . . ?
C47 S20 N4 107.2(3) . . ?
C32 O6 C34 110.2(4) . . ?
C29 O12 C27 110.0(4) . . ?
C30 O11 C28 110.7(4) . . ?
C12 O13 C14 109.4(4) . . ?
C1 O2 C3 110.2(4) . . ?
C31 O5 C33 108.9(4) . . ?
C21 O10 C24 110.0(4) . . ?
C2 O1 C4 109.5(4) . . ?
C11 O14 C13 109.8(4) . . ?
C19 O16 C17 110.0(4) . . ?
C10 O4 C8 110.3(4) . . ?
C40 O8 C37 109.3(4) . . ?
C20 O15 C18 109.2(4) . . ?
C9 O3 C7 108.9(4) . . ?
C22 O9 C23 110.5(4) . . ?
C39 O7 C38 110.8(4) . . ?
H27b O27 H27a 109.5 . . ?
S19 N3 Co1 123.3(3) . . ?
C41 N3 Co1 113.8(3) . . ?
C41 N3 S19 121.2(4) . . ?
S20 N4 Co1 122.1(3) . . ?
C46 N4 Co1 114.9(4) . . ?
C46 N4 S20 122.3(4) . . ?
O13 C14 S13 116.7(4) . . ?
C13 C14 S13 118.1(4) . . ?
C13 C14 O13 125.2(4) . . ?
S17 N2 Co1 121.6(3) . . ?
C51 N2 Co1 114.9(3) . . ?
C51 N2 S17 122.5(4) . . ?
O8 C37 S8 116.6(4) . . ?
C38 C37 S8 117.3(4) . . ?
C38 C37 O8 126.0(5) . . ?
S18 N1 Co1 120.6(3) . . ?
C56 N1 Co1 115.9(3) . . ?
C56 N1 S18 121.8(4) . . ?
S5 C35 S6 116.2(3) . . ?
C36 C35 S6 122.6(4) . . ?
C36 C35 S5 121.2(4) . . ?
H26b O26 H26a 109.5 . . ?
O11 C28 S11 117.2(4) . . ?
C27 C28 S11 117.9(4) . . ?
C27 C28 O11 124.9(4) . . ?
O1 C4 S2 117.0(4) . . ?
C3 C4 S2 117.9(4) . . ?
C3 C4 O1 125.1(4) . . ?
O6 C34 S6 117.4(4) . . ?
C33 C34 S6 117.7(4) . . ?
C33 C34 O6 124.9(4) . . ?
O16 C17 S15 117.5(4) . . ?
C18 C17 S15 117.8(4) . . ?
C18 C17 O16 124.7(4) . . ?
O3 C7 S3 116.6(4) . . ?
C8 C7 S3 117.7(4) . . ?
C8 C7 O3 125.7(5) . . ?
O10 C24 S10 116.9(4) . . ?
C23 C24 S10 117.1(4) . . ?
C23 C24 O10 126.0(4) . . ?
O12 C27 S12 117.0(4) . . ?
C28 C27 S12 117.6(4) . . ?
C28 C27 O12 125.3(4) . . ?
O9 C23 S9 117.8(4) . . ?
C24 C23 S9 117.7(4) . . ?
C24 C23 O9 124.5(4) . . ?
S2 C5 S1 117.9(3) . . ?
C6 C5 S1 121.0(4) . . ?
C6 C5 S2 121.2(4) . . ?
S16 C16 S15 117.4(3) . . ?
C15 C16 S15 122.1(4) . . ?
C15 C16 S16 120.5(4) . . ?
O7 C38 S7 117.7(4) . . ?
C37 C38 S7 118.0(4) . . ?
C37 C38 O7 124.3(5) . . ?
S10 C25 S9 116.7(3) . . ?
C26 C25 S9 121.5(4) . . ?
C26 C25 S10 121.8(4) . . ?
S8 C36 S7 116.7(3) . . ?
C35 C36 S7 121.7(4) . . ?
C35 C36 S8 121.6(4) . . ?
C11 C12 O13 110.1(4) . . ?
H12a C12 O13 109.6(3) . . ?
H12a C12 C11 109.6(3) . . ?
H12b C12 O13 109.6(3) . . ?
H12b C12 C11 109.6(3) . . ?
H12b C12 H12a 108.2 . . ?
C29 C30 O11 109.9(4) . . ?
H30a C30 O11 109.7(2) . . ?
H30a C30 C29 109.7(3) . . ?
H30b C30 O11 109.7(2) . . ?
H30b C30 C29 109.7(3) . . ?
H30b C30 H30a 108.2 . . ?
C31 C32 O6 111.1(4) . . ?
H32a C32 O6 109.4(3) . . ?
H32a C32 C31 109.4(3) . . ?
H32b C32 O6 109.4(2) . . ?
H32b C32 C31 109.4(3) . . ?
H32b C32 H32a 108.0 . . ?
O5 C33 S5 116.7(4) . . ?
C34 C33 S5 117.6(4) . . ?
C34 C33 O5 125.6(5) . . ?
O2 C3 S1 116.9(4) . . ?
C4 C3 S1 118.0(4) . . ?
C4 C3 O2 125.1(5) . . ?
O14 C13 S14 117.7(4) . . ?
C14 C13 S14 117.2(4) . . ?
C14 C13 O14 125.1(5) . . ?
O4 C8 S4 117.5(4) . . ?
C7 C8 S4 117.8(4) . . ?
C7 C8 O4 124.7(5) . . ?
O15 C18 S16 116.2(4) . . ?
C17 C18 S16 117.6(4) . . ?
C17 C18 O15 126.2(5) . . ?
S12 C26 S11 116.7(3) . . ?
C25 C26 S11 122.7(4) . . ?
C25 C26 S12 120.6(4) . . ?
C10 C9 O3 111.4(4) . . ?
H9a C9 O3 109.3(2) . . ?
H9a C9 C10 109.3(3) . . ?
H9b C9 O3 109.3(3) . . ?
H9b C9 C10 109.3(3) . . ?
H9b C9 H9a 108.0 . . ?
H25b O25 H25a 104.5 . . ?
C20 C19 O16 110.1(4) . . ?
H19a C19 O16 109.6(3) . . ?
H19a C19 C20 109.6(3) . . ?
H19b C19 O16 109.6(3) . . ?
H19b C19 C20 109.6(3) . . ?
H19b C19 H19a 108.1 . . ?
S4 C6 S3 116.6(3) . . ?
C5 C6 S3 122.5(4) . . ?
C5 C6 S4 120.9(4) . . ?
S13 C15 S14 116.9(3) . . ?
C16 C15 S14 121.7(4) . . ?
C16 C15 S13 121.3(4) . . ?
C39 C40 O8 111.9(4) . . ?
H40a C40 O8 109.2(3) . . ?
H40a C40 C39 109.2(3) . . ?
H40b C40 O8 109.2(3) . . ?
H40b C40 C39 109.2(3) . . ?
H40b C40 H40a 107.9 . . ?
C22 C21 O10 110.6(4) . . ?
H21a C21 O10 109.5(2) . . ?
H21a C21 C22 109.5(3) . . ?
H21b C21 O10 109.5(3) . . ?
H21b C21 C22 109.5(3) . . ?
H21b C21 H21a 108.1 . . ?
C41 C46 N4 114.9(5) . . ?
C02Q C46 N4 125.5(5) . . ?
C02Q C46 C41 119.5(5) . . ?
C2 C1 O2 111.1(4) . . ?
H1a C1 O2 109.4(3) . . ?
H1a C1 C2 109.4(3) . . ?
H1b C1 O2 109.4(3) . . ?
H1b C1 C2 109.4(3) . . ?
H1b C1 H1a 108.0 . . ?
C30 C29 O12 110.5(4) . . ?
H29a C29 O12 109.6(3) . . ?
H29a C29 C30 109.6(3) . . ?
H29b C29 O12 109.6(2) . . ?
H29b C29 C30 109.6(3) . . ?
H29b C29 H29a 108.1 . . ?
C32 C31 O5 110.8(4) . . ?
H31a C31 O5 109.5(3) . . ?
H31a C31 C32 109.5(3) . . ?
H31b C31 O5 109.5(3) . . ?
H31b C31 C32 109.5(3) . . ?
H31b C31 H31a 108.1 . . ?
C51 C56 N1 113.7(5) . . ?
C55 C56 N1 127.4(5) . . ?
C55 C56 C51 118.9(5) . . ?
C21 C22 O9 110.9(4) . . ?
H22a C22 O9 109.5(2) . . ?
H22a C22 C21 109.5(3) . . ?
H22b C22 O9 109.5(3) . . ?
H22b C22 C21 109.5(3) . . ?
H22b C22 H22a 108.0 . . ?
C46 C41 N3 114.9(5) . . ?
C42 C41 N3 125.4(5) . . ?
C42 C41 C46 119.6(5) . . ?
C56 C51 N2 115.0(5) . . ?
C52 C51 N2 125.3(5) . . ?
C52 C51 C56 119.7(5) . . ?
C12 C11 O14 112.0(4) . . ?
H11a C11 O14 109.2(3) . . ?
H11a C11 C12 109.2(3) . . ?
H11b C11 O14 109.2(3) . . ?
H11b C11 C12 109.2(3) . . ?
H11b C11 H11a 107.9 . . ?
C40 C39 O7 110.8(4) . . ?
H39a C39 O7 109.5(3) . . ?
H39a C39 C40 109.5(3) . . ?
H39b C39 O7 109.5(3) . . ?
H39b C39 C40 109.5(3) . . ?
H39b C39 H39a 108.1 . . ?
C9 C10 O4 110.5(4) . . ?
H10a C10 O4 109.5(3) . . ?
H10a C10 C9 109.5(3) . . ?
H10b C10 O4 109.5(3) . . ?
H10b C10 C9 109.5(3) . . ?
H10b C10 H10a 108.1 . . ?
C19 C20 O15 110.8(4) . . ?
H20a C20 O15 109.5(2) . . ?
H20a C20 C19 109.5(3) . . ?
H20b C20 O15 109.5(3) . . ?
H20b C20 C19 109.5(3) . . ?
H20b C20 H20a 108.1 . . ?
C1 C2 O1 110.9(4) . . ?
H2a C2 O1 109.5(3) . . ?
H2a C2 C1 109.5(3) . . ?
H2b C2 O1 109.5(2) . . ?
H2b C2 C1 109.5(3) . . ?
H2b C2 H2a 108.0 . . ?
C43 C42 C41 121.0(5) . . ?
H42 C42 C41 119.5(3) . . ?
H42 C42 C43 119.5(3) . . ?
C44 C02Q C46 120.1(5) . . ?
H02Q C02Q C46 120.0(3) . . ?
H02Q C02Q C44 120.0(3) . . ?
C44 C43 C42 119.9(5) . . ?
H43 C43 C42 120.1(3) . . ?
H43 C43 C44 120.1(3) . . ?
C54 C55 C56 121.9(5) . . ?
H55 C55 C56 119.1(3) . . ?
H55 C55 C54 119.1(3) . . ?
H48a C48 S19 109.5 . . ?
H48b C48 S19 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 S19 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
H49a C49 S18 109.5 . . ?
H49b C49 S18 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 S18 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
C43 C44 C02Q 119.8(5) . . ?
H44 C44 C02Q 120.1(3) . . ?
H44 C44 C43 120.1(3) . . ?
C54 C53 C52 119.7(6) . . ?
H53 C53 C52 120.1(4) . . ?
H53 C53 C54 120.1(3) . . ?
C53 C52 C51 119.9(5) . . ?
H52 C52 C51 120.0(3) . . ?
H52 C52 C53 120.0(4) . . ?
H47a C47 S20 109.5 . . ?
H47b C47 S20 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 S20 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
C53 C54 C55 119.9(5) . . ?
H54 C54 C55 120.1(3) . . ?
H54 C54 C53 120.1(3) . . ?
H50a C50 S17 109.5 . . ?
H50b C50 S17 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 S17 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
