# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_mo_lan_0m
_database_code_depnum_ccdc_archive 'CCDC 1978242'
loop_
_audit_author_name
_audit_author_address
'Jiating Guo'
;Nanjing Normal University
China
;
_audit_update_record             
;
2020-01-16 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_audit_creation_date             2020-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H44 B2 Co N12 S6 W2'
_chemical_formula_sum            'C30 H44 B2 Co N12 S6 W2'
_chemical_formula_weight         1213.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.154(10)
_cell_length_b                   16.190(14)
_cell_length_c                   12.030(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.248(12)
_cell_angle_gamma                90
_cell_volume                     2115(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4059
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.320
_cell_measurement_theta_min      2.247
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    6.150
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0441 before and 0.0358 after correction. The Ratio of minimum to maximum transmission is 0.9309. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1178
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16332
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.146
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3564
_reflns_number_total             4861
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4861
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+0.9958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0684
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-H1
 1.05 with sigma of 0.002
3.a Riding coordinates:
 B1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C3(H3), C8(H8)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C10(H10A,H10B,H10C), C1(H1A,H1B,
 H1C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
W1 W 0.63588(2) 0.52154(2) 0.35878(2) 0.03544(7) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 0.500000 0.0353(2) Uani 1 2 d S T P . .
S1 S 0.69870(11) 0.45425(8) 0.52548(12) 0.0416(3) Uani 1 1 d . . . . .
S2 S 0.56434(12) 0.63226(8) 0.43192(13) 0.0460(3) Uani 1 1 d . . . . .
S3 S 0.45466(11) 0.45468(8) 0.31209(12) 0.0443(3) Uani 1 1 d . . . . .
N4 N 0.8240(3) 0.5767(2) 0.3770(3) 0.0354(9) Uani 1 1 d . . . . .
N3 N 0.8839(3) 0.5767(2) 0.2888(3) 0.0360(9) Uani 1 1 d . . . . .
N6 N 0.6069(3) 0.5768(3) 0.1847(3) 0.0400(10) Uani 1 1 d . . . . .
N5 N 0.6982(4) 0.5763(3) 0.1249(4) 0.0419(10) Uani 1 1 d . . . . .
N2 N 0.7237(4) 0.4234(2) 0.2700(3) 0.0386(10) Uani 1 1 d . . . . .
N1 N 0.8008(4) 0.4440(3) 0.1996(4) 0.0410(10) Uani 1 1 d . . . . .
B1 B 0.8228(6) 0.5345(4) 0.1761(5) 0.0431(15) Uani 1 1 d D . . . .
H1 H 0.885559 0.540153 0.123466 0.052 Uiso 1 1 d DR . . . .
C12 C 0.9935(4) 0.6134(3) 0.3225(5) 0.0441(13) Uani 1 1 d . . . . .
C2 C 0.6564(5) 0.6136(4) 0.0219(4) 0.0494(14) Uani 1 1 d . . . . .
C9 C 0.7214(5) 0.3399(3) 0.2748(5) 0.0433(13) Uani 1 1 d . . . . .
C14 C 0.9004(4) 0.6141(3) 0.4659(5) 0.0440(13) Uani 1 1 d . . . . .
C11 C 1.0807(5) 0.6241(4) 0.2450(5) 0.0574(16) Uani 1 1 d . . . . .
H11A H 1.108095 0.570920 0.225734 0.086 Uiso 1 1 calc GR . . . .
H11B H 1.150378 0.656220 0.283168 0.086 Uiso 1 1 calc GR . . . .
H11C H 1.039236 0.652066 0.176553 0.086 Uiso 1 1 calc GR . . . .
C13 C 1.0058(4) 0.6383(3) 0.4330(5) 0.0465(14) Uani 1 1 d . . . . .
H13 H 1.072545 0.666341 0.477612 0.056 Uiso 1 1 calc R . . . .
C7 C 0.8436(5) 0.3735(4) 0.1613(5) 0.0507(14) Uani 1 1 d . . . . .
C15 C 0.8738(6) 0.6275(4) 0.5810(5) 0.0654(18) Uani 1 1 d . . . . .
H15A H 0.797087 0.656446 0.572579 0.098 Uiso 1 1 calc GR . . . .
H15B H 0.938757 0.659626 0.627475 0.098 Uiso 1 1 calc GR . . . .
H15C H 0.868458 0.575110 0.616910 0.098 Uiso 1 1 calc GR . . . .
C3 C 0.5380(6) 0.6379(4) 0.0160(5) 0.0619(17) Uani 1 1 d . . . . .
H3 H 0.486458 0.665057 -0.044681 0.074 Uiso 1 1 calc R . . . .
C10 C 0.6494(6) 0.2907(4) 0.3404(5) 0.0622(17) Uani 1 1 d . . . . .
H10A H 0.675529 0.304079 0.420058 0.093 Uiso 1 1 calc GR . . . .
H10B H 0.662637 0.232940 0.329678 0.093 Uiso 1 1 calc GR . . . .
H10C H 0.563465 0.303198 0.314082 0.093 Uiso 1 1 calc GR . . . .
C1 C 0.7367(6) 0.6258(4) -0.0608(5) 0.0668(18) Uani 1 1 d . . . . .
H1A H 0.811895 0.652384 -0.022853 0.100 Uiso 1 1 calc GR . . . .
H1B H 0.694573 0.659705 -0.123100 0.100 Uiso 1 1 calc GR . . . .
H1C H 0.755176 0.573160 -0.089622 0.100 Uiso 1 1 calc GR . . . .
C4 C 0.5091(5) 0.6143(4) 0.1173(5) 0.0530(15) Uani 1 1 d . . . . .
C8 C 0.7948(5) 0.3081(3) 0.2068(5) 0.0527(15) Uani 1 1 d . . . . .
H8 H 0.808215 0.252534 0.194433 0.063 Uiso 1 1 calc R . . . .
C5 C 0.3898(5) 0.6289(5) 0.1504(6) 0.076(2) Uani 1 1 d . . . . .
H5A H 0.347171 0.577401 0.150292 0.115 Uiso 1 1 calc GR . . . .
H5B H 0.339996 0.666040 0.096710 0.115 Uiso 1 1 calc GR . . . .
H5C H 0.405395 0.652755 0.225405 0.115 Uiso 1 1 calc GR . . . .
C6 C 0.9326(6) 0.3751(4) 0.0834(6) 0.078(2) Uani 1 1 d . . . . .
H6A H 0.898357 0.407495 0.016883 0.116 Uiso 1 1 calc GR . . . .
H6B H 0.946761 0.319766 0.060846 0.116 Uiso 1 1 calc GR . . . .
H6C H 1.009168 0.399098 0.123207 0.116 Uiso 1 1 calc GR . . . .


_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
W1 S1 2.248(2) . ?
W1 S2 2.2239(19) . ?
W1 S3 2.248(2) . ?
W1 N4 2.245(4) . ?
W1 N6 2.231(4) . ?
W1 N2 2.260(4) . ?
Co1 Co1 0.0000 3_666 ?
Co1 S1 2.290(2) . ?
Co1 S1 2.290(2) 3_666 ?
Co1 S2 2.458(2) . ?
Co1 S2 2.458(2) 3_666 ?
Co1 S3 2.320(2) . ?
Co1 S3 2.320(2) 3_666 ?
N4 N3 1.377(5) . ?
N4 C14 1.349(6) . ?
N3 B1 1.533(7) . ?
N3 C12 1.336(6) . ?
N6 N5 1.376(5) . ?
N6 C4 1.346(6) . ?
N5 B1 1.541(7) . ?
N5 C2 1.361(6) . ?
N2 N1 1.378(5) . ?
N2 C9 1.353(6) . ?
N1 B1 1.523(7) . ?
N1 C7 1.357(7) . ?
C12 C11 1.504(7) . ?
C12 C13 1.365(7) . ?
C2 C3 1.364(8) . ?
C2 C1 1.496(8) . ?
C9 C10 1.481(7) . ?
C9 C8 1.382(7) . ?
C14 C13 1.381(7) . ?
C14 C15 1.497(7) . ?
C7 C8 1.362(8) . ?
C7 C6 1.513(7) . ?
C3 C4 1.384(8) . ?
C4 C5 1.493(8) . ?

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
S1 W1 N2 90.04(12) . . ?
S2 W1 S1 95.99(8) . . ?
S2 W1 S3 95.94(7) . . ?
S2 W1 N4 93.03(12) . . ?
S2 W1 N6 93.46(13) . . ?
S2 W1 N2 170.98(11) . . ?
S3 W1 S1 93.91(6) . . ?
S3 W1 N2 90.33(12) . . ?
N4 W1 S1 90.71(11) . . ?
N4 W1 S3 169.43(10) . . ?
N4 W1 N2 80.16(15) . . ?
N6 W1 S1 168.45(11) . . ?
N6 W1 S3 91.71(11) . . ?
N6 W1 N4 82.16(14) . . ?
N6 W1 N2 79.84(16) . . ?
Co1 Co1 W1 0(10) 3_666 3_666 ?
Co1 Co1 S1 0(10) 3_666 3_666 ?
Co1 Co1 S1 0(10) 3_666 . ?
Co1 Co1 S2 0(10) 3_666 3_666 ?
Co1 Co1 S2 0(10) 3_666 . ?
Co1 Co1 S3 0(10) 3_666 . ?
Co1 Co1 S3 0(10) 3_666 3_666 ?
S1 Co1 W1 55.10(5) 3_666 3_666 ?
S1 Co1 W1 124.90(5) . 3_666 ?
S1 Co1 S1 180.0 . 3_666 ?
S1 Co1 S2 91.21(6) . 3_666 ?
S1 Co1 S2 88.79(6) 3_666 3_666 ?
S1 Co1 S2 91.21(6) 3_666 . ?
S1 Co1 S2 88.79(6) . . ?
S1 Co1 S3 89.06(5) 3_666 . ?
S1 Co1 S3 89.06(5) . 3_666 ?
S1 Co1 S3 90.93(5) . . ?
S1 Co1 S3 90.94(5) 3_666 3_666 ?
S2 Co1 W1 127.26(4) . 3_666 ?
S2 Co1 W1 52.74(4) 3_666 3_666 ?
S2 Co1 S2 180.0 . 3_666 ?
S3 Co1 W1 54.78(5) 3_666 3_666 ?
S3 Co1 W1 125.22(5) . 3_666 ?
S3 Co1 S2 88.05(7) . . ?
S3 Co1 S2 91.95(7) . 3_666 ?
S3 Co1 S2 88.05(7) 3_666 3_666 ?
S3 Co1 S2 91.95(7) 3_666 . ?
S3 Co1 S3 180.00(3) . 3_666 ?
W1 S1 Co1 68.26(4) . 3_666 ?
W1 S1 Co1 68.26(4) . . ?
Co1 S1 Co1 0.0 3_666 . ?
W1 S2 Co1 65.69(7) . . ?
W1 S2 Co1 65.69(7) . 3_666 ?
Co1 S2 Co1 0.0 3_666 . ?
W1 S3 Co1 67.75(4) . 3_666 ?
W1 S3 Co1 67.75(4) . . ?
Co1 S3 Co1 0.0 3_666 . ?
N3 N4 W1 122.2(3) . . ?
C14 N4 W1 131.5(3) . . ?
C14 N4 N3 106.3(4) . . ?
N4 N3 B1 119.0(4) . . ?
C12 N3 N4 109.8(4) . . ?
C12 N3 B1 131.1(4) . . ?
N5 N6 W1 121.6(3) . . ?
C4 N6 W1 132.1(4) . . ?
C4 N6 N5 106.4(4) . . ?
N6 N5 B1 120.0(4) . . ?
C2 N5 N6 109.5(4) . . ?
C2 N5 B1 130.4(5) . . ?
N1 N2 W1 121.3(3) . . ?
C9 N2 W1 131.9(3) . . ?
C9 N2 N1 106.8(4) . . ?
N2 N1 B1 119.8(4) . . ?
C7 N1 N2 108.8(4) . . ?
C7 N1 B1 131.4(5) . . ?
N3 B1 N5 109.6(4) . . ?
N1 B1 N3 108.8(4) . . ?
N1 B1 N5 109.2(4) . . ?
N3 C12 C11 122.7(5) . . ?
N3 C12 C13 107.9(4) . . ?
C13 C12 C11 129.4(5) . . ?
N5 C2 C3 107.5(5) . . ?
N5 C2 C1 122.1(5) . . ?
C3 C2 C1 130.4(5) . . ?
N2 C9 C10 125.3(5) . . ?
N2 C9 C8 109.0(5) . . ?
C8 C9 C10 125.6(5) . . ?
N4 C14 C13 108.9(5) . . ?
N4 C14 C15 125.1(5) . . ?
C13 C14 C15 125.9(5) . . ?
C12 C13 C14 107.1(5) . . ?
N1 C7 C8 108.2(5) . . ?
N1 C7 C6 121.9(5) . . ?
C8 C7 C6 129.9(5) . . ?
C2 C3 C4 107.1(5) . . ?
N6 C4 C3 109.6(5) . . ?
N6 C4 C5 124.0(5) . . ?
C3 C4 C5 126.4(5) . . ?
C7 C8 C9 107.1(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_aa
_database_code_depnum_ccdc_archive 'CCDC 1978243'
loop_
_audit_author_name
_audit_author_address
'Jiating Guo'
;Nanjing Normal University
China
;
_audit_update_record             
;
2020-01-16 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_audit_creation_date             2020-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H44 B2 Co N12 S6 W2, C8 H20 N, C2 H3 N'
_chemical_formula_sum            'C40 H67 B2 Co N14 S6 W2'
_chemical_formula_weight         1384.68
_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'
B B 0.0090 0.0039 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.37920(10)
_cell_length_b                   14.4818(2)
_cell_length_c                   31.9209(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.4960(10)
_cell_angle_gamma                90
_cell_volume                     5260.09(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12149
_cell_measurement_temperature    298
_cell_measurement_theta_max      4.7580
_cell_measurement_theta_min      74.099
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    12.925
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25392
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         3.885
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7827
_reflns_number_total             9109
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.183
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         9109
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+10.7067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1018
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-H1 = B2-H2
 1.05 with sigma of 0.002
3.a Riding coordinates:
 B2(H2), B1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C36(H36A,H36B), C32(H32A,H32B), C38(H38A,H38B)
3.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C8(H8), C3(H3), C13(H13), C23(H23), C18(H18)
3.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C10(H10A,H10B,H10C), C1(H1A,H1B,H1C), C25(H25A,H25B,
 H25C), C21(H21A,H21B,H21C), C5(H5A,H5B,H5C), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C), C30(H30A,H30B,H30C), C20(H20A,H20B,H20C), C11(H11A,H11B,H11C),
 C6(H6A,H6B,H6C), C37(H37A,H37B,H37C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C),
  C35(H35A,H35B,H35C), C31(H31A,H31B,H31C)
;
_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
W1 W 0.16680(2) 0.57928(2) 0.38697(2) 0.01555(8) Uani 1 1 d . . . . .
W2 W 0.33624(2) 0.24324(2) 0.34902(2) 0.01590(8) Uani 1 1 d . . . . .
Co1 Co 0.26480(8) 0.40842(7) 0.37922(3) 0.0186(2) Uani 1 1 d . . . . .
S2 S 0.27597(12) 0.50085(10) 0.43437(4) 0.0198(3) Uani 1 1 d . . . . .
S4 S 0.39941(12) 0.38572(10) 0.32872(4) 0.0189(3) Uani 1 1 d . . . . .
S3 S 0.11326(12) 0.46397(10) 0.34228(4) 0.0194(3) Uani 1 1 d . . . . .
S5 S 0.25635(13) 0.27390(10) 0.41198(5) 0.0212(3) Uani 1 1 d . . . . .
S1 S 0.29858(13) 0.65886(11) 0.35371(5) 0.0235(3) Uani 1 1 d . . . . .
S6 S 0.18330(13) 0.21815(11) 0.30933(5) 0.0240(3) Uani 1 1 d . . . . .
N10 N 0.5364(4) 0.1142(3) 0.30722(14) 0.0179(10) Uani 1 1 d . . . . .
N2 N -0.0040(4) 0.5489(3) 0.42539(15) 0.0166(10) Uani 1 1 d . . . . .
N9 N 0.4522(4) 0.1792(3) 0.29859(14) 0.0181(10) Uani 1 1 d . . . . .
N1 N -0.0857(4) 0.6175(3) 0.43276(15) 0.0188(10) Uani 1 1 d . . . . .
N12 N 0.5918(4) 0.1562(3) 0.38028(14) 0.0160(10) Uani 1 1 d . . . . .
N4 N 0.0315(4) 0.6701(3) 0.35300(15) 0.0193(10) Uani 1 1 d . . . . .
N5 N 0.0595(4) 0.7441(3) 0.44318(15) 0.0212(11) Uani 1 1 d . . . . .
N6 N 0.1608(4) 0.6961(3) 0.43490(15) 0.0210(11) Uani 1 1 d . . . . .
N8 N 0.4354(4) 0.0381(3) 0.36725(15) 0.0197(11) Uani 1 1 d . . . . .
N3 N -0.0453(4) 0.7261(3) 0.37440(15) 0.0200(11) Uani 1 1 d . . . . .
N11 N 0.5205(4) 0.2320(3) 0.38513(15) 0.0179(10) Uani 1 1 d . . . . .
N14 N 0.7766(5) 0.4295(4) 0.28081(18) 0.0310(13) Uani 1 1 d . . . . .
N7 N 0.3370(4) 0.0931(3) 0.36983(15) 0.0198(11) Uani 1 1 d . . . . .
C29 C 0.6934(5) 0.1677(4) 0.40223(19) 0.0216(13) Uani 1 1 d . . . . .
C14 C 0.2469(5) 0.7361(4) 0.45812(18) 0.0209(13) Uani 1 1 d . . . . .
C7 C -0.1030(5) 0.7827(4) 0.34727(19) 0.0235(13) Uani 1 1 d . . . . .
C28 C 0.6884(5) 0.2517(4) 0.4218(2) 0.0241(14) Uani 1 1 d . . . . .
H28 H 0.745855 0.277513 0.439121 0.029 Uiso 1 1 calc R . . . .
C2 C -0.1776(5) 0.5832(4) 0.45473(18) 0.0220(13) Uani 1 1 d . . . . .
C27 C 0.5802(5) 0.2910(4) 0.41087(18) 0.0187(12) Uani 1 1 d . . . . .
C9 C 0.0202(5) 0.6938(4) 0.31229(17) 0.0185(12) Uani 1 1 d . . . . .
C24 C 0.5893(5) 0.0884(4) 0.27121(17) 0.0163(12) Uani 1 1 d . . . . .
C26 C 0.5356(5) 0.3812(4) 0.4263(2) 0.0270(14) Uani 1 1 d . . . . .
H26A H 0.515057 0.419737 0.402911 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.595567 0.410989 0.442815 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.467451 0.371220 0.443254 0.041 Uiso 1 1 calc GR . . . .
C10 C 0.0913(5) 0.6512(5) 0.27793(18) 0.0251(14) Uani 1 1 d . . . . .
H10A H 0.169811 0.675376 0.278933 0.038 Uiso 1 1 calc GR . . . .
H10B H 0.055912 0.665639 0.251306 0.038 Uiso 1 1 calc GR . . . .
H10C H 0.093544 0.585445 0.281560 0.038 Uiso 1 1 calc GR . . . .
C1 C -0.2813(5) 0.6409(5) 0.4671(2) 0.0294(15) Uani 1 1 d . . . . .
H1A H -0.257906 0.683712 0.488562 0.044 Uiso 1 1 calc GR . . . .
H1B H -0.342376 0.601582 0.477490 0.044 Uiso 1 1 calc GR . . . .
H1C H -0.309930 0.674363 0.443124 0.044 Uiso 1 1 calc GR . . . .
C8 C -0.0627(5) 0.7616(4) 0.3074(2) 0.0267(14) Uani 1 1 d . . . . .
H8 H -0.087273 0.788273 0.282269 0.032 Uiso 1 1 calc R . . . .
C3 C -0.1566(5) 0.4914(4) 0.46131(18) 0.0216(13) Uani 1 1 d . . . . .
H3 H -0.204899 0.450066 0.475302 0.026 Uiso 1 1 calc R . . . .
C12 C 0.0808(6) 0.8118(4) 0.47136(19) 0.0253(14) Uani 1 1 d . . . . .
C25 C 0.6868(5) 0.0197(4) 0.2697(2) 0.0232(13) Uani 1 1 d . . . . .
H25A H 0.754980 0.044623 0.283555 0.035 Uiso 1 1 calc GR . . . .
H25B H 0.705091 0.006277 0.241058 0.035 Uiso 1 1 calc GR . . . .
H25C H 0.663030 -0.035988 0.283583 0.035 Uiso 1 1 calc GR . . . .
C4 C -0.0484(5) 0.4717(4) 0.44297(17) 0.0170(12) Uani 1 1 d . . . . .
C21 C 0.3702(6) 0.2551(4) 0.2339(2) 0.0270(14) Uani 1 1 d . . . . .
H21A H 0.295670 0.225153 0.229983 0.041 Uiso 1 1 calc GR . . . .
H21B H 0.403371 0.269263 0.207131 0.041 Uiso 1 1 calc GR . . . .
H21C H 0.359504 0.311110 0.249504 0.041 Uiso 1 1 calc GR . . . .
C22 C 0.4505(5) 0.1931(4) 0.25726(18) 0.0226(13) Uani 1 1 d . . . . .
C13 C 0.1991(6) 0.8083(4) 0.48107(19) 0.0271(14) Uani 1 1 d . . . . .
H13 H 0.239269 0.846933 0.499513 0.032 Uiso 1 1 calc R . . . .
C5 C 0.0105(5) 0.3799(4) 0.44420(19) 0.0223(13) Uani 1 1 d . . . . .
H5A H 0.017697 0.356430 0.416213 0.033 Uiso 1 1 calc GR . . . .
H5B H -0.035385 0.337851 0.460578 0.033 Uiso 1 1 calc GR . . . .
H5C H 0.087254 0.386235 0.456606 0.033 Uiso 1 1 calc GR . . . .
C23 C 0.5371(5) 0.1372(4) 0.23926(19) 0.0232(13) Uani 1 1 d . . . . .
H23 H 0.555677 0.133783 0.210990 0.028 Uiso 1 1 calc R . . . .
C17 C 0.2502(5) 0.0388(4) 0.38433(19) 0.0214(13) Uani 1 1 d . . . . .
C15 C 0.3724(6) 0.7057(5) 0.4588(2) 0.0322(15) Uani 1 1 d . . . . .
H15A H 0.382825 0.658225 0.479519 0.048 Uiso 1 1 calc GR . . . .
H15B H 0.421994 0.757301 0.465619 0.048 Uiso 1 1 calc GR . . . .
H15C H 0.393113 0.682006 0.431780 0.048 Uiso 1 1 calc GR . . . .
C16 C 0.1270(6) 0.0708(5) 0.3925(2) 0.0318(16) Uani 1 1 d . . . . .
H16A H 0.127231 0.112545 0.415894 0.048 Uiso 1 1 calc GR . . . .
H16B H 0.078350 0.018535 0.398735 0.048 Uiso 1 1 calc GR . . . .
H16C H 0.096667 0.101909 0.368156 0.048 Uiso 1 1 calc GR . . . .
C19 C 0.4091(6) -0.0487(4) 0.37978(19) 0.0253(14) Uani 1 1 d . . . . .
C30 C 0.7915(5) 0.0982(5) 0.4021(2) 0.0292(15) Uani 1 1 d . . . . .
H30A H 0.766384 0.042809 0.415893 0.044 Uiso 1 1 calc GR . . . .
H30B H 0.858710 0.123154 0.416494 0.044 Uiso 1 1 calc GR . . . .
H30C H 0.812156 0.084073 0.373664 0.044 Uiso 1 1 calc GR . . . .
B2 B 0.5532(6) 0.0779(5) 0.3521(2) 0.0202(14) Uani 1 1 d D . . . .
H2 H 0.611096 0.021510 0.350533 0.024 Uiso 1 1 d DR . . . .
C20 C 0.4961(6) -0.1260(5) 0.3808(2) 0.0317(15) Uani 1 1 d . . . . .
H20A H 0.537614 -0.127838 0.354725 0.048 Uiso 1 1 calc GR . . . .
H20B H 0.455741 -0.183428 0.384872 0.048 Uiso 1 1 calc GR . . . .
H20C H 0.551014 -0.116305 0.403364 0.048 Uiso 1 1 calc GR . . . .
C18 C 0.2910(6) -0.0495(5) 0.39095(19) 0.0271(14) Uani 1 1 d . . . . .
H18 H 0.248413 -0.099560 0.400889 0.032 Uiso 1 1 calc R . . . .
C11 C -0.0133(6) 0.8728(5) 0.4884(2) 0.0372(17) Uani 1 1 d . . . . .
H11A H -0.052354 0.904124 0.465738 0.056 Uiso 1 1 calc GR . . . .
H11B H 0.021232 0.917444 0.507042 0.056 Uiso 1 1 calc GR . . . .
H11C H -0.069145 0.836074 0.503408 0.056 Uiso 1 1 calc GR . . . .
C6 C -0.1905(7) 0.8526(5) 0.3613(2) 0.0414(19) Uani 1 1 d . . . . .
H6A H -0.253219 0.822185 0.375726 0.062 Uiso 1 1 calc GR . . . .
H6B H -0.221761 0.884654 0.337314 0.062 Uiso 1 1 calc GR . . . .
H6C H -0.152952 0.895970 0.379763 0.062 Uiso 1 1 calc GR . . . .
C37 C 0.6280(7) 0.3899(6) 0.2237(2) 0.0439(19) Uani 1 1 d . . . . .
H37A H 0.682512 0.391522 0.200919 0.066 Uiso 1 1 calc GR . . . .
H37B H 0.551276 0.407051 0.213697 0.066 Uiso 1 1 calc GR . . . .
H37C H 0.625323 0.328633 0.235127 0.066 Uiso 1 1 calc GR . . . .
C39 C 0.3686(7) 0.0867(5) 0.5031(2) 0.0395(18) Uani 1 1 d . . . . .
C33 C 0.9009(7) 0.4819(5) 0.2184(2) 0.0433(19) Uani 1 1 d . . . . .
H33A H 0.839137 0.478589 0.197776 0.065 Uiso 1 1 calc GR . . . .
H33B H 0.974841 0.468830 0.205424 0.065 Uiso 1 1 calc GR . . . .
H33C H 0.903002 0.542802 0.230299 0.065 Uiso 1 1 calc GR . . . .
C40 C 0.4465(6) 0.1090(6) 0.4699(2) 0.0421(19) Uani 1 1 d . . . . .
H40A H 0.446172 0.059885 0.449689 0.063 Uiso 1 1 calc GR . . . .
H40B H 0.524559 0.116949 0.480929 0.063 Uiso 1 1 calc GR . . . .
H40C H 0.421179 0.165207 0.456640 0.063 Uiso 1 1 calc GR . . . .
C34 C 0.8786(7) 0.4125(6) 0.2523(3) 0.049(2) Uani 1 1 d . . . . .
H34A H 0.867069 0.352799 0.239143 0.059 Uiso 1 1 calc R . . . .
H34B H 0.949041 0.408180 0.269521 0.059 Uiso 1 1 calc R . . . .
B1 B -0.0583(6) 0.7172(5) 0.4221(2) 0.0232(15) Uani 1 1 d D . . . .
H1 H -0.120992 0.764483 0.433023 0.028 Uiso 1 1 d DR . . . .
C36 C 0.7517(7) 0.3457(6) 0.3067(3) 0.050(2) Uani 1 1 d . . . . .
H36A H 0.725920 0.296581 0.288152 0.060 Uiso 1 1 calc R . . . .
H36B H 0.686952 0.359813 0.325239 0.060 Uiso 1 1 calc R . . . .
C35 C 0.8537(7) 0.3102(7) 0.3331(3) 0.058(3) Uani 1 1 d . . . . .
H35A H 0.919728 0.298222 0.315321 0.087 Uiso 1 1 calc GR . . . .
H35B H 0.831030 0.254155 0.346868 0.087 Uiso 1 1 calc GR . . . .
H35C H 0.875024 0.355693 0.353630 0.087 Uiso 1 1 calc GR . . . .
C32 C 0.8082(8) 0.5130(6) 0.3092(4) 0.073(3) Uani 1 1 d . . . . .
H32A H 0.885291 0.502060 0.321429 0.087 Uiso 1 1 calc R . . . .
H32B H 0.814023 0.567397 0.291666 0.087 Uiso 1 1 calc R . . . .
N13 N 0.3097(7) 0.0708(7) 0.5307(3) 0.085(3) Uani 1 1 d . . . . .
C31 C 0.7253(8) 0.5338(8) 0.3438(3) 0.066(3) Uani 1 1 d . . . . .
H31A H 0.646479 0.536021 0.332940 0.100 Uiso 1 1 calc GR . . . .
H31B H 0.745120 0.592336 0.356109 0.100 Uiso 1 1 calc GR . . . .
H31C H 0.730944 0.486395 0.364799 0.100 Uiso 1 1 calc GR . . . .
C38 C 0.6662(7) 0.4548(6) 0.2563(3) 0.050(2) Uani 1 1 d . . . . .
H38A H 0.602465 0.461943 0.276062 0.060 Uiso 1 1 calc R . . . .
H38B H 0.678738 0.514516 0.243310 0.060 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 S2 2.2562(14) . ?
W1 S3 2.2760(14) . ?
W1 S1 2.1752(15) . ?
W1 N2 2.349(4) . ?
W1 N4 2.291(4) . ?
W1 N6 2.283(5) . ?
W2 S4 2.2808(15) . ?
W2 S5 2.2568(15) . ?
W2 S6 2.1744(14) . ?
W2 N9 2.287(5) . ?
W2 N11 2.389(5) . ?
W2 N7 2.273(5) . ?
Co1 S2 2.2144(17) . ?
Co1 S4 2.2573(17) . ?
Co1 S3 2.2308(16) . ?
Co1 S5 2.2135(18) . ?
N10 N9 1.369(6) . ?
N10 C24 1.355(7) . ?
N10 B2 1.538(8) . ?
N2 N1 1.382(6) . ?
N2 C4 1.352(7) . ?
N9 C22 1.334(7) . ?
N1 C2 1.359(8) . ?
N1 B1 1.516(9) . ?
N12 N11 1.376(6) . ?
N12 C29 1.357(7) . ?
N12 B2 1.510(8) . ?
N4 N3 1.378(6) . ?
N4 C9 1.349(7) . ?
N5 N6 1.374(6) . ?
N5 C12 1.351(8) . ?
N5 B1 1.544(9) . ?
N6 C14 1.353(7) . ?
N8 N7 1.378(7) . ?
N8 C19 1.353(8) . ?
N8 B2 1.541(8) . ?
N3 C7 1.357(8) . ?
N3 B1 1.537(8) . ?
N11 C27 1.362(7) . ?
N14 C34 1.500(9) . ?
N14 C36 1.497(10) . ?
N14 C32 1.551(10) . ?
N14 C38 1.519(9) . ?
N7 C17 1.348(7) . ?
C29 C28 1.368(8) . ?
C29 C30 1.504(8) . ?
C14 C13 1.390(9) . ?
C14 C15 1.495(9) . ?
C7 C8 1.392(9) . ?
C7 C6 1.492(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.399(8) . ?
C2 C1 1.501(8) . ?
C2 C3 1.367(8) . ?
C27 C26 1.488(8) . ?
C9 C10 1.501(8) . ?
C9 C8 1.370(8) . ?
C24 C25 1.491(8) . ?
C24 C23 1.371(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.397(8) . ?
C12 C13 1.379(9) . ?
C12 C11 1.495(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C4 C5 1.489(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.478(8) . ?
C22 C23 1.403(8) . ?
C13 H13 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C23 H23 0.9300 . ?
C17 C16 1.501(8) . ?
C17 C18 1.377(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C19 C20 1.495(8) . ?
C19 C18 1.392(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
B2 H2 1.0501 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C38 1.466(11) . ?
C39 C40 1.426(10) . ?
C39 N13 1.134(10) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C34 1.501(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
B1 H1 1.0502 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.518(10) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.489(13) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?

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
S2 W1 S3 101.18(5) . . ?
S2 W1 N2 90.50(12) . . ?
S2 W1 N4 166.04(13) . . ?
S2 W1 N6 86.74(13) . . ?
S3 W1 N2 88.38(12) . . ?
S3 W1 N4 87.09(12) . . ?
S3 W1 N6 162.67(12) . . ?
S1 W1 S2 102.48(6) . . ?
S1 W1 S3 105.35(5) . . ?
S1 W1 N2 158.62(12) . . ?
S1 W1 N4 85.88(13) . . ?
S1 W1 N6 87.67(13) . . ?
N4 W1 N2 78.40(17) . . ?
N6 W1 N2 76.06(17) . . ?
N6 W1 N4 82.41(17) . . ?
S4 W2 N9 88.97(13) . . ?
S4 W2 N11 85.47(12) . . ?
S5 W2 S4 101.85(5) . . ?
S5 W2 N9 161.06(12) . . ?
S5 W2 N11 86.69(12) . . ?
S5 W2 N7 85.90(13) . . ?
S6 W2 S4 103.78(6) . . ?
S6 W2 S5 103.02(6) . . ?
S6 W2 N9 89.18(12) . . ?
S6 W2 N11 164.65(12) . . ?
S6 W2 N7 90.65(13) . . ?
N9 W2 N11 78.63(16) . . ?
N7 W2 S4 161.41(12) . . ?
N7 W2 N9 79.45(17) . . ?
N7 W2 N11 78.06(16) . . ?
S2 Co1 S4 128.40(7) . . ?
S2 Co1 S3 103.95(6) . . ?
S3 Co1 S4 101.61(6) . . ?
S5 Co1 S2 99.14(6) . . ?
S5 Co1 S4 103.98(6) . . ?
S5 Co1 S3 122.05(7) . . ?
Co1 S2 W1 75.15(5) . . ?
Co1 S4 W2 73.22(5) . . ?
Co1 S3 W1 74.44(5) . . ?
Co1 S5 W2 74.52(5) . . ?
N9 N10 B2 120.3(4) . . ?
C24 N10 N9 109.5(5) . . ?
C24 N10 B2 130.1(5) . . ?
N1 N2 W1 121.0(3) . . ?
C4 N2 W1 133.3(4) . . ?
C4 N2 N1 105.7(4) . . ?
N10 N9 W2 123.0(3) . . ?
C22 N9 W2 129.1(4) . . ?
C22 N9 N10 107.9(5) . . ?
N2 N1 B1 120.5(5) . . ?
C2 N1 N2 110.3(5) . . ?
C2 N1 B1 128.6(5) . . ?
N11 N12 B2 119.9(4) . . ?
C29 N12 N11 110.1(5) . . ?
C29 N12 B2 129.9(5) . . ?
N3 N4 W1 122.0(3) . . ?
C9 N4 W1 131.3(4) . . ?
C9 N4 N3 105.8(4) . . ?
N6 N5 B1 121.0(5) . . ?
C12 N5 N6 110.4(5) . . ?
C12 N5 B1 128.6(5) . . ?
N5 N6 W1 122.3(3) . . ?
C14 N6 W1 131.2(4) . . ?
C14 N6 N5 106.4(5) . . ?
N7 N8 B2 120.8(5) . . ?
C19 N8 N7 109.7(5) . . ?
C19 N8 B2 129.5(5) . . ?
N4 N3 B1 120.6(5) . . ?
C7 N3 N4 110.1(5) . . ?
C7 N3 B1 129.3(5) . . ?
N12 N11 W2 121.1(3) . . ?
C27 N11 W2 132.8(4) . . ?
C27 N11 N12 106.0(4) . . ?
C34 N14 C32 107.8(6) . . ?
C34 N14 C38 111.6(6) . . ?
C36 N14 C34 110.7(6) . . ?
C36 N14 C32 110.6(7) . . ?
C36 N14 C38 108.6(6) . . ?
C38 N14 C32 107.4(6) . . ?
N8 N7 W2 122.5(4) . . ?
C17 N7 W2 131.1(4) . . ?
C17 N7 N8 106.3(5) . . ?
N12 C29 C28 107.9(5) . . ?
N12 C29 C30 123.0(5) . . ?
C28 C29 C30 129.1(6) . . ?
N6 C14 C13 109.0(5) . . ?
N6 C14 C15 124.7(5) . . ?
C13 C14 C15 126.3(5) . . ?
N3 C7 C8 106.9(5) . . ?
N3 C7 C6 122.6(6) . . ?
C8 C7 C6 130.5(6) . . ?
C29 C28 H28 126.7 . . ?
C29 C28 C27 106.7(5) . . ?
C27 C28 H28 126.7 . . ?
N1 C2 C1 122.8(6) . . ?
N1 C2 C3 107.5(5) . . ?
C3 C2 C1 129.7(6) . . ?
N11 C27 C28 109.2(5) . . ?
N11 C27 C26 125.5(5) . . ?
C28 C27 C26 125.2(5) . . ?
N4 C9 C10 123.5(5) . . ?
N4 C9 C8 110.7(5) . . ?
C8 C9 C10 125.8(5) . . ?
N10 C24 C25 123.2(5) . . ?
N10 C24 C23 107.2(5) . . ?
C23 C24 C25 129.6(5) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C8 H8 126.7 . . ?
C9 C8 C7 106.5(5) . . ?
C9 C8 H8 126.7 . . ?
C2 C3 H3 126.6 . . ?
C2 C3 C4 106.8(5) . . ?
C4 C3 H3 126.6 . . ?
N5 C12 C13 107.0(5) . . ?
N5 C12 C11 123.1(6) . . ?
C13 C12 C11 129.8(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C4 C3 109.8(5) . . ?
N2 C4 C5 125.4(5) . . ?
C3 C4 C5 124.8(5) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
N9 C22 C21 126.4(6) . . ?
N9 C22 C23 108.3(5) . . ?
C23 C22 C21 125.3(5) . . ?
C14 C13 H13 126.4 . . ?
C12 C13 C14 107.2(5) . . ?
C12 C13 H13 126.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C24 C23 C22 107.1(5) . . ?
C24 C23 H23 126.4 . . ?
C22 C23 H23 126.4 . . ?
N7 C17 C16 124.6(5) . . ?
N7 C17 C18 110.3(5) . . ?
C18 C17 C16 125.1(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N8 C19 C20 123.6(6) . . ?
N8 C19 C18 107.4(5) . . ?
C18 C19 C20 129.0(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N10 B2 N8 108.6(5) . . ?
N10 B2 H2 107.1 . . ?
N12 B2 N10 109.3(5) . . ?
N12 B2 N8 110.1(5) . . ?
N12 B2 H2 115.7 . . ?
N8 B2 H2 105.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 C19 106.2(5) . . ?
C17 C18 H18 126.9 . . ?
C19 C18 H18 126.9 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
N13 C39 C40 177.1(10) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N14 C34 C33 117.6(7) . . ?
N14 C34 H34A 107.9 . . ?
N14 C34 H34B 107.9 . . ?
C33 C34 H34A 107.9 . . ?
C33 C34 H34B 107.9 . . ?
H34A C34 H34B 107.2 . . ?
N1 B1 N5 108.8(5) . . ?
N1 B1 N3 108.9(5) . . ?
N1 B1 H1 113.9 . . ?
N5 B1 H1 106.3 . . ?
N3 B1 N5 108.6(5) . . ?
N3 B1 H1 110.2 . . ?
N14 C36 H36A 108.4 . . ?
N14 C36 H36B 108.4 . . ?
N14 C36 C35 115.7(6) . . ?
H36A C36 H36B 107.4 . . ?
C35 C36 H36A 108.4 . . ?
C35 C36 H36B 108.4 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N14 C32 H32A 108.2 . . ?
N14 C32 H32B 108.2 . . ?
H32A C32 H32B 107.3 . . ?
C31 C32 N14 116.5(8) . . ?
C31 C32 H32A 108.2 . . ?
C31 C32 H32B 108.2 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N14 C38 H38A 108.1 . . ?
N14 C38 H38B 108.1 . . ?
C37 C38 N14 116.7(7) . . ?
C37 C38 H38A 108.1 . . ?
C37 C38 H38B 108.1 . . ?
H38A C38 H38B 107.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ee
_database_code_depnum_ccdc_archive 'CCDC 1978244'
loop_
_audit_author_name
_audit_author_address
'Jiating Guo'
;Nanjing Normal University
China
;
_audit_update_record             
;
2020-01-16 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_audit_creation_date             2020-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C30 H44 B2 Cl Co2 N12 S6 W2, 2(C2 H3 N), C8 H20 N'
_chemical_formula_sum            'C42 H70 B2 Cl Co2 N15 S6 W2'
_chemical_formula_weight         1520.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.7233(14)
_cell_length_b                   15.7004(18)
_cell_length_c                   29.118(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.167(2)
_cell_angle_gamma                90
_cell_volume                     5807.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8945
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.407
_cell_measurement_theta_min      2.206
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.816
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0685 before and 0.0345 after correction. The Ratio of minimum to maximum transmission is 0.7968. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13160
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4077
_reflns_number_total             5178
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.773
_refine_diff_density_min         -2.230
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5178
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+26.5345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-H1
 1 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
C37 \\sim N14 \\sim C38 \\sim C33 \\sim C35 \\sim C39 \\sim C34 \\sim C40 \\sim
C36: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C33)=Sof(H33a)=Sof(H33b)=Sof(C34)=Sof(H34a)=Sof(H34b)=Sof(H34c)=1-FVAR(1)
 Sof(C36)=Sof(H36a)=Sof(H36b)=Sof(H36c)=Sof(C35)=Sof(H35a)=Sof(H35b)=FVAR(1)
 Sof(C37)=Sof(H37a)=Sof(H37b)=Sof(C40)=Sof(H40a)=Sof(H40b)=Sof(H40c)=1-FVAR(2)
 Sof(C39)=Sof(H39a)=Sof(H39b)=Sof(H39c)=Sof(C38)=Sof(H38a)=Sof(H38b)=FVAR(2)
 Fixed Sof: Co2(0.5)
5.a Riding coordinates:
 C40(H40a,H40b,H40c)
5.b Secondary CH2 refined with riding coordinates:
 C37(H37a,H37b), C35(H35a,H35b), C33(H33a,H33b), C38(H38a,H38b)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13)
5.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C10(H10a,H10b,H10c),
 C11(H11a,H11b,H11c), C15(H15a,H15b,H15c), C31(H31a,H31b,H31c), C36(H36a,H36b,
 H36c), C39(H39a,H39b,H39c), C34(H34a,H34b,H34c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
W1 W 0.55606(2) 0.00188(2) 0.33901(2) 0.04736(9) Uani 1 1 d . . . . .
Co1 Co 0.500000 -0.03406(6) 0.250000 0.0464(3) Uani 1 2 d S T P A .
Co2 Co 0.49291(10) 0.12652(7) 0.27470(4) 0.0343(3) Uani 0.5 1 d . . . A -1
Cl1 Cl 0.500000 0.26193(11) 0.250000 0.0668(6) Uani 1 2 d S T P . .
S1 S 0.43110(11) 0.09655(9) 0.34793(5) 0.0516(3) Uani 1 1 d . . . . .
S2 S 0.63290(11) 0.05333(8) 0.27337(5) 0.0512(3) Uani 1 1 d . . . . .
S3 S 0.47051(12) -0.11451(8) 0.30984(5) 0.0552(4) Uani 1 1 d . . . . .
N1 N 0.6026(4) -0.0654(3) 0.44224(16) 0.0522(11) Uani 1 1 d . . . . .
N2 N 0.5245(4) -0.0522(3) 0.40838(16) 0.0515(11) Uani 1 1 d . . . . .
N3 N 0.7204(3) 0.0558(3) 0.42339(14) 0.0462(10) Uani 1 1 d . . . . .
N4 N 0.6682(3) 0.0867(3) 0.38418(14) 0.0480(11) Uani 1 1 d . . . . .
N5 N 0.7584(3) -0.0872(3) 0.39388(15) 0.0506(11) Uani 1 1 d . . . . .
N6 N 0.7034(3) -0.0865(3) 0.35154(15) 0.0512(11) Uani 1 1 d . . . . .
C1 C 0.6253(6) -0.1234(5) 0.5219(2) 0.081(2) Uani 1 1 d . . . . .
H1A H 0.666677 -0.173067 0.516315 0.121 Uiso 1 1 calc GR . . . .
H1B H 0.579572 -0.134926 0.546328 0.121 Uiso 1 1 calc GR . . . .
H1C H 0.671113 -0.076811 0.530604 0.121 Uiso 1 1 calc GR . . . .
C2 C 0.5611(5) -0.1007(3) 0.4794(2) 0.0586(15) Uani 1 1 d . . . . .
C3 C 0.4549(5) -0.1097(4) 0.4699(2) 0.0666(16) Uani 1 1 d . . . . .
H3 H 0.406408 -0.132051 0.489423 0.080 Uiso 1 1 calc R . . . .
C4 C 0.4339(5) -0.0791(4) 0.4257(2) 0.0607(15) Uani 1 1 d . . . . .
C5 C 0.3274(5) -0.0735(4) 0.4010(3) 0.078(2) Uani 1 1 d . . . . .
H5A H 0.312773 -0.015387 0.392713 0.116 Uiso 1 1 calc GR . . . .
H5B H 0.274899 -0.093651 0.420863 0.116 Uiso 1 1 calc GR . . . .
H5C H 0.326393 -0.107983 0.373793 0.116 Uiso 1 1 calc GR . . . .
C6 C 0.8443(5) 0.1046(4) 0.4879(2) 0.0693(18) Uani 1 1 d . . . . .
H6A H 0.807379 0.069921 0.508890 0.104 Uiso 1 1 calc GR . . . .
H6B H 0.861300 0.158462 0.502072 0.104 Uiso 1 1 calc GR . . . .
H6C H 0.907982 0.076335 0.480333 0.104 Uiso 1 1 calc GR . . . .
C7 C 0.7762(4) 0.1187(3) 0.44506(18) 0.0526(14) Uani 1 1 d . . . . .
C8 C 0.7596(5) 0.1915(4) 0.4202(2) 0.0635(17) Uani 1 1 d . . . . .
H8 H 0.787829 0.244911 0.427088 0.076 Uiso 1 1 calc R . . . .
C9 C 0.6931(5) 0.1710(3) 0.38279(19) 0.0557(15) Uani 1 1 d . . . . .
C10 C 0.6533(6) 0.2301(3) 0.3458(2) 0.077(2) Uani 1 1 d . . . . .
H10A H 0.683243 0.214841 0.317380 0.115 Uiso 1 1 calc GR . . . .
H10B H 0.673055 0.287396 0.353853 0.115 Uiso 1 1 calc GR . . . .
H10C H 0.578007 0.226077 0.342296 0.115 Uiso 1 1 calc GR . . . .
C11 C 0.9244(5) -0.1463(5) 0.4319(2) 0.082(2) Uani 1 1 d . . . . .
H11A H 0.960269 -0.093291 0.437698 0.123 Uiso 1 1 calc GR . . . .
H11B H 0.974587 -0.189470 0.424999 0.123 Uiso 1 1 calc GR . . . .
H11C H 0.888525 -0.162723 0.458710 0.123 Uiso 1 1 calc GR . . . .
C12 C 0.8454(5) -0.1361(4) 0.3916(2) 0.0588(15) Uani 1 1 d . . . . .
C13 C 0.8461(5) -0.1685(4) 0.3487(2) 0.0652(17) Uani 1 1 d . . . . .
H13 H 0.896540 -0.204718 0.337451 0.078 Uiso 1 1 calc R . . . .
C14 C 0.7570(5) -0.1375(3) 0.3243(2) 0.0597(16) Uani 1 1 d . . . . .
C15 C 0.7249(5) -0.1598(4) 0.2759(2) 0.078(2) Uani 1 1 d . . . . .
H15A H 0.656835 -0.186389 0.274780 0.117 Uiso 1 1 calc GR . . . .
H15B H 0.775342 -0.198368 0.264088 0.117 Uiso 1 1 calc GR . . . .
H15C H 0.721718 -0.108975 0.257508 0.117 Uiso 1 1 calc GR . . . .
B1 B 0.7166(4) -0.0388(4) 0.43441(13) 0.0519(16) Uani 1 1 d D . . . .
H1 H 0.7623(5) -0.0495(12) 0.46287(15) 0.062 Uiso 1 1 d DR . . . .
N13 N 0.4077(8) -0.4260(6) 0.0713(4) 0.147(4) Uani 1 1 d . . . B 2
C31 C 0.3822(11) -0.2753(6) 0.0973(4) 0.175(6) Uani 1 1 d . . . B 2
H31A H 0.379072 -0.237509 0.071307 0.262 Uiso 1 1 calc GR . . B 2
H31B H 0.439712 -0.259154 0.118185 0.262 Uiso 1 1 calc GR . . B 2
H31C H 0.317485 -0.272002 0.112607 0.262 Uiso 1 1 calc GR . . B 2
C32 C 0.3973(6) -0.3583(6) 0.0823(3) 0.086(2) Uani 1 1 d . . . B 2
N14 N 0.000000 0.0567(6) 0.250000 0.088(2) Uani 1 2 d S TU P . .
C36 C 0.144(2) -0.008(2) 0.3047(11) 0.139(7) Uani 0.529(12) 1 d . U . C -2
H36A H 0.123511 -0.061377 0.290401 0.208 Uiso 0.529(12) 1 calc GR . . C -2
H36B H 0.112619 -0.003696 0.333827 0.208 Uiso 0.529(12) 1 calc GR . . C -2
H36C H 0.219338 -0.006621 0.309417 0.208 Uiso 0.529(12) 1 calc GR . . C -2
C39 C -0.0868(18) 0.1392(15) 0.3101(8) 0.114(4) Uani 0.450(10) 1 d . U . C 1
H39A H -0.128698 0.181109 0.293460 0.171 Uiso 0.450(10) 1 calc GR . . C 1
H39B H -0.016972 0.161046 0.316294 0.171 Uiso 0.450(10) 1 calc GR . . C 1
H39C H -0.117977 0.126525 0.338557 0.171 Uiso 0.450(10) 1 calc GR . . C 1
C37 C -0.0137(15) 0.1354(11) 0.2790(6) 0.115(3) Uani 0.550(10) 1 d . U . C -1
H37A H -0.054708 0.179373 0.262955 0.138 Uiso 0.550(10) 1 calc R . . C -1
H37B H 0.052652 0.158469 0.291397 0.138 Uiso 0.550(10) 1 calc R . . C -1
C35 C 0.1129(13) 0.0540(12) 0.2785(6) 0.111(4) Uani 0.529(12) 1 d . U . C -2
H35A H 0.165890 0.061019 0.256123 0.133 Uiso 0.529(12) 1 calc R . . C -2
H35B H 0.116192 0.104638 0.297635 0.133 Uiso 0.529(12) 1 calc R . . C -2
C33 C 0.0099(18) -0.0209(12) 0.2810(7) 0.110(4) Uani 0.471(12) 1 d . U . C -1
H33A H -0.056149 -0.026762 0.295742 0.132 Uiso 0.471(12) 1 calc R . . C -1
H33B H 0.016115 -0.070155 0.261165 0.132 Uiso 0.471(12) 1 calc R . . C -1
C40 C -0.0924(14) 0.0761(13) 0.3254(7) 0.120(4) Uani 0.550(10) 1 d . U . C -1
H40A H -0.048261 0.035693 0.341968 0.179 Uiso 0.550(10) 1 d R . . C -1
H40B H -0.151901 0.047163 0.310908 0.179 Uiso 0.550(10) 1 d R . . C -1
H40C H -0.116461 0.118183 0.346298 0.179 Uiso 0.550(10) 1 d R . . C -1
C38 C -0.0812(17) 0.0514(15) 0.2789(8) 0.116(3) Uani 0.450(10) 1 d . U . C 1
H38A H -0.070851 0.002520 0.298976 0.139 Uiso 0.450(10) 1 calc R . . C 1
H38B H -0.147100 0.043766 0.260942 0.139 Uiso 0.450(10) 1 calc R . . C 1
C34 C 0.092(2) -0.027(2) 0.3160(11) 0.128(7) Uani 0.471(12) 1 d . U . C -1
H34A H 0.144545 -0.065939 0.306599 0.191 Uiso 0.471(12) 1 calc GR . . C -1
H34B H 0.063368 -0.046983 0.343879 0.191 Uiso 0.471(12) 1 calc GR . . C -1
H34C H 0.122849 0.028246 0.321237 0.191 Uiso 0.471(12) 1 calc GR . . C -1


_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
W1 S1 2.2023(13) . ?
W1 S2 2.3385(16) . ?
W1 S3 2.2679(13) . ?
W1 N2 2.248(5) . ?
W1 N4 2.309(4) . ?
W1 N6 2.345(4) . ?
Co1 Co1 0.0000(19) 2_655 ?
Co1 Co2 2.6246(15) 2_655 ?
Co1 S2 2.2534(14) . ?
Co1 S2 2.2534(14) 2_655 ?
Co1 S3 2.2010(15) 2_655 ?
Co1 S3 2.2011(15) . ?
Co2 Cl1 2.248(2) . ?
Co2 S1 2.361(2) . ?
Co2 S2 2.1218(18) . ?
N1 N2 1.376(6) . ?
N1 C2 1.348(7) . ?
N1 B1 1.539(7) . ?
N2 C4 1.350(7) . ?
N3 N4 1.377(5) . ?
N3 C7 1.352(6) . ?
N3 B1 1.521(7) . ?
N4 C9 1.362(6) . ?
N5 N6 1.384(6) . ?
N5 C12 1.351(7) . ?
N5 B1 1.524(7) . ?
N6 C14 1.339(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.490(8) . ?
C2 C3 1.370(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(9) . ?
C4 C5 1.501(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C7 1.496(7) . ?
C7 C8 1.363(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(7) . ?
C9 C10 1.489(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.511(7) . ?
C12 C13 1.352(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(7) . ?
C14 C15 1.489(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
B1 H1 1.00000(13) . ?
N13 C32 1.121(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.391(12) . ?
N14 C37 1.512(17) . ?
N14 C35 1.620(17) . ?
N14 C33 1.517(19) . ?
N14 C38 1.37(2) . ?
N14 C38 1.37(2) 2 ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 C35 1.29(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C37 1.33(2) . ?
C39 C40 1.09(2) . ?
C39 C38 1.66(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C40 1.96(3) . ?
C37 C38 1.57(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C38 1.62(3) . ?
C33 C34 1.42(3) . ?
C40 H40A 0.9597 . ?
C40 H40B 0.9601 . ?
C40 H40C 0.9600 . ?
C40 C38 1.42(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
S1 W1 S2 101.56(5) . . ?
S1 W1 S3 104.67(5) . . ?
S1 W1 N2 89.03(12) . . ?
S1 W1 N4 88.32(11) . . ?
S1 W1 N6 163.19(11) . . ?
S2 W1 N6 87.98(12) . . ?
S3 W1 S2 100.71(5) . . ?
S3 W1 N4 161.22(11) . . ?
S3 W1 N6 86.83(11) . . ?
N2 W1 S2 165.61(12) . . ?
N2 W1 S3 85.76(11) . . ?
N2 W1 N4 80.89(16) . . ?
N2 W1 N6 79.49(16) . . ?
N4 W1 S2 89.62(12) . . ?
N4 W1 N6 77.83(15) . . ?
Co1 Co1 W1 0(9) 2_655 2_655 ?
Co1 Co1 Co2 0(10) 2_655 2_655 ?
Co1 Co1 S2 0(10) 2_655 2_655 ?
Co1 Co1 S2 0(10) 2_655 . ?
Co1 Co1 S3 0(10) 2_655 2_655 ?
Co1 Co1 S3 0(10) 2_655 . ?
Co2 Co1 W1 63.19(3) 2_655 2_655 ?
S2 Co1 W1 108.39(4) . 2_655 ?
S2 Co1 W1 55.31(4) 2_655 2_655 ?
S2 Co1 Co2 57.40(5) . 2_655 ?
S2 Co1 Co2 50.87(5) 2_655 2_655 ?
S2 Co1 S2 104.98(8) 2_655 . ?
S3 Co1 W1 53.81(3) 2_655 2_655 ?
S3 Co1 W1 146.04(4) . 2_655 ?
S3 Co1 Co2 141.08(5) . 2_655 ?
S3 Co1 Co2 108.93(5) 2_655 2_655 ?
S3 Co1 S2 115.50(6) 2_655 . ?
S3 Co1 S2 115.50(6) . 2_655 ?
S3 Co1 S2 105.56(5) 2_655 2_655 ?
S3 Co1 S2 105.56(5) . . ?
S3 Co1 S3 109.96(8) 2_655 . ?
Cl1 Co2 S1 119.92(6) . . ?
S2 Co2 Cl1 117.24(7) . . ?
S2 Co2 S1 103.33(7) . . ?
Co2 Cl1 Co2 37.89(7) 2_655 . ?
W1 S1 Co2 75.48(5) . . ?
W1 S2 Co2 110.59(7) . 2_655 ?
Co1 S2 W1 72.29(4) 2_655 . ?
Co1 S2 W1 72.29(4) . . ?
Co1 S2 Co1 0.00(4) 2_655 . ?
Co1 S2 Co2 69.21(5) . 2_655 ?
Co1 S2 Co2 69.21(5) 2_655 2_655 ?
Co2 S2 W1 77.46(6) . . ?
Co2 S2 Co1 73.65(6) . . ?
Co2 S2 Co1 73.65(6) . 2_655 ?
Co2 S2 Co2 37.47(6) . 2_655 ?
Co1 S3 W1 74.62(5) . . ?
Co1 S3 W1 74.62(5) 2_655 . ?
Co1 S3 Co1 0.0 2_655 . ?
N2 N1 B1 120.2(4) . . ?
C2 N1 N2 109.7(5) . . ?
C2 N1 B1 130.2(4) . . ?
N1 N2 W1 122.9(4) . . ?
C4 N2 W1 130.7(4) . . ?
C4 N2 N1 106.4(5) . . ?
N4 N3 B1 120.0(3) . . ?
C7 N3 N4 110.3(4) . . ?
C7 N3 B1 129.6(4) . . ?
N3 N4 W1 121.6(3) . . ?
C9 N4 W1 132.9(3) . . ?
C9 N4 N3 105.3(4) . . ?
N6 N5 B1 120.3(4) . . ?
C12 N5 N6 109.7(4) . . ?
C12 N5 B1 130.0(4) . . ?
N5 N6 W1 120.3(3) . . ?
C14 N6 W1 133.7(3) . . ?
C14 N6 N5 105.9(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 123.0(6) . . ?
N1 C2 C3 107.9(5) . . ?
C3 C2 C1 129.1(6) . . ?
C2 C3 H3 126.6 . . ?
C2 C3 C4 106.7(6) . . ?
C4 C3 H3 126.6 . . ?
N2 C4 C3 109.3(5) . . ?
N2 C4 C5 124.7(6) . . ?
C3 C4 C5 125.9(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N3 C7 C6 123.1(5) . . ?
N3 C7 C8 107.6(4) . . ?
C8 C7 C6 129.3(5) . . ?
C7 C8 H8 126.4 . . ?
C7 C8 C9 107.1(5) . . ?
C9 C8 H8 126.4 . . ?
N4 C9 C8 109.7(5) . . ?
N4 C9 C10 123.8(5) . . ?
C8 C9 C10 126.5(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N5 C12 C11 122.3(5) . . ?
N5 C12 C13 107.8(5) . . ?
C13 C12 C11 129.9(5) . . ?
C12 C13 H13 126.5 . . ?
C12 C13 C14 107.0(5) . . ?
C14 C13 H13 126.5 . . ?
N6 C14 C13 109.6(5) . . ?
N6 C14 C15 125.4(5) . . ?
C13 C14 C15 125.0(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 B1 H1 109.9(7) . . ?
N3 B1 N1 109.7(4) . . ?
N3 B1 N5 107.9(4) . . ?
N3 B1 H1 108.4(12) . . ?
N5 B1 N1 110.6(4) . . ?
N5 B1 H1 110.2(8) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
N13 C32 C31 177.9(12) . . ?
C37 N14 C33 109.4(10) . . ?
C38 N14 C37 66.0(11) . . ?
C38 N14 C37 120.4(14) 2 . ?
C38 N14 C33 68.1(13) . . ?
C38 N14 C33 106.0(14) 2 . ?
C38 N14 C38 173(2) . 2 ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C39 H39A 94.5 . . ?
C37 C39 H39B 58.1 . . ?
C37 C39 H39C 155.9 . . ?
C37 C39 C38 62.4(14) . . ?
C40 C39 H39A 141.4 . . ?
C40 C39 H39B 109.1 . . ?
C40 C39 H39C 54.4 . . ?
C40 C39 C37 107(2) . . ?
C40 C39 C38 58.2(16) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
N14 C37 H37A 112.9 . . ?
N14 C37 H37B 112.9 . . ?
N14 C37 C40 94.4(11) . . ?
N14 C37 C38 52.7(10) . . ?
C39 C37 N14 121.5(17) . . ?
C39 C37 H37A 85.3 . . ?
C39 C37 H37B 110.8 . . ?
C39 C37 C40 32.1(12) . . ?
C39 C37 C38 68.8(15) . . ?
H37A C37 H37B 110.3 . . ?
C40 C37 H37A 112.9 . . ?
C40 C37 H37B 112.9 . . ?
C38 C37 H37A 108.5 . . ?
C38 C37 H37B 141.1 . . ?
C38 C37 C40 45.9(10) . . ?
N14 C35 H35A 106.4 . . ?
N14 C35 H35B 106.4 . . ?
C36 C35 N14 124(2) . . ?
C36 C35 H35A 106.4 . . ?
C36 C35 H35B 106.4 . . ?
H35A C35 H35B 106.4 . . ?
N14 C33 H33A 107.1 . . ?
N14 C33 H33B 107.1 . . ?
N14 C33 C38 51.6(11) . . ?
H33A C33 H33B 106.8 . . ?
C38 C33 H33A 56.4 . . ?
C38 C33 H33B 128.1 . . ?
C34 C33 N14 120.9(18) . . ?
C34 C33 H33A 107.1 . . ?
C34 C33 H33B 107.1 . . ?
C34 C33 C38 125(2) . . ?
C39 C40 C37 40.5(16) . . ?
C39 C40 H40A 139.2 . . ?
C39 C40 H40B 108.6 . . ?
C39 C40 H40C 70.4 . . ?
C39 C40 C38 81(2) . . ?
C37 C40 H40A 110.7 . . ?
C37 C40 H40B 110.0 . . ?
C37 C40 H40C 107.6 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C40 C37 52.5(12) . . ?
C38 C40 H40A 102.2 . . ?
C38 C40 H40B 64.6 . . ?
C38 C40 H40C 147.5 . . ?
N14 C38 C39 110.1(17) . . ?
N14 C38 C37 61.4(12) . . ?
N14 C38 C33 60.2(12) . . ?
N14 C38 C40 133.3(19) . . ?
N14 C38 H38A 109.6 . . ?
N14 C38 H38B 109.6 . . ?
C39 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
C37 C38 C39 48.7(11) . . ?
C37 C38 C33 101.4(16) . . ?
C37 C38 H38A 127.3 . . ?
C37 C38 H38B 124.1 . . ?
C33 C38 C39 127.9(18) . . ?
C33 C38 H38A 49.5 . . ?
C33 C38 H38B 121.9 . . ?
C40 C38 C39 40.6(11) . . ?
C40 C38 C37 81.5(16) . . ?
C40 C38 C33 105.3(18) . . ?
C40 C38 H38A 70.0 . . ?
C40 C38 H38B 114.6 . . ?
H38A C38 H38B 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 N2 C4 C3 178.2(4) . . . . ?
W1 N2 C4 C5 -3.5(9) . . . . ?
W1 N4 C9 C8 175.6(4) . . . . ?
W1 N4 C9 C10 -4.6(10) . . . . ?
W1 N6 C14 C13 173.5(4) . . . . ?
W1 N6 C14 C15 -8.1(10) . . . . ?
N1 N2 C4 C3 -0.6(6) . . . . ?
N1 N2 C4 C5 177.6(6) . . . . ?
N1 C2 C3 C4 0.3(7) . . . . ?
N2 N1 C2 C1 179.6(5) . . . . ?
N2 N1 C2 C3 -0.7(6) . . . . ?
N2 N1 B1 N3 57.5(5) . . . . ?
N2 N1 B1 N5 -61.4(6) . . . . ?
N3 N4 C9 C8 0.3(7) . . . . ?
N3 N4 C9 C10 -180.0(6) . . . . ?
N3 C7 C8 C9 -0.4(7) . . . . ?
N4 N3 C7 C6 -177.9(5) . . . . ?
N4 N3 C7 C8 0.6(7) . . . . ?
N4 N3 B1 N1 -63.3(5) . . . . ?
N4 N3 B1 N5 57.2(5) . . . . ?
N5 N6 C14 C13 -1.4(7) . . . . ?
N5 N6 C14 C15 177.0(6) . . . . ?
N5 C12 C13 C14 0.4(7) . . . . ?
N6 N5 C12 C11 177.2(6) . . . . ?
N6 N5 C12 C13 -1.3(7) . . . . ?
N6 N5 B1 N1 53.8(6) . . . . ?
N6 N5 B1 N3 -66.3(5) . . . . ?
C1 C2 C3 C4 180.0(6) . . . . ?
C2 N1 N2 W1 -178.2(3) . . . . ?
C2 N1 N2 C4 0.8(6) . . . . ?
C2 N1 B1 N3 -121.0(5) . . . . ?
C2 N1 B1 N5 120.1(5) . . . . ?
C2 C3 C4 N2 0.2(7) . . . . ?
C2 C3 C4 C5 -178.0(6) . . . . ?
C6 C7 C8 C9 178.0(6) . . . . ?
C7 N3 N4 W1 -176.6(4) . . . . ?
C7 N3 N4 C9 -0.6(6) . . . . ?
C7 N3 B1 N1 122.5(5) . . . . ?
C7 N3 B1 N5 -117.0(6) . . . . ?
C7 C8 C9 N4 0.1(8) . . . . ?
C7 C8 C9 C10 -179.7(7) . . . . ?
C11 C12 C13 C14 -177.9(7) . . . . ?
C12 N5 N6 W1 -174.1(4) . . . . ?
C12 N5 N6 C14 1.7(6) . . . . ?
C12 N5 B1 N1 -124.6(6) . . . . ?
C12 N5 B1 N3 115.3(6) . . . . ?
C12 C13 C14 N6 0.7(8) . . . . ?
C12 C13 C14 C15 -177.7(7) . . . . ?
B1 N1 N2 W1 3.1(6) . . . . ?
B1 N1 N2 C4 -178.0(5) . . . . ?
B1 N1 C2 C1 -1.8(9) . . . . ?
B1 N1 C2 C3 177.9(5) . . . . ?
B1 N3 N4 W1 8.2(6) . . . . ?
B1 N3 N4 C9 -175.8(5) . . . . ?
B1 N3 C7 C6 -3.3(9) . . . . ?
B1 N3 C7 C8 175.3(5) . . . . ?
B1 N5 N6 W1 7.2(6) . . . . ?
B1 N5 N6 C14 -177.0(5) . . . . ?
B1 N5 C12 C11 -4.3(10) . . . . ?
B1 N5 C12 C13 177.2(5) . . . . ?
N14 C37 C38 C39 177.7(18) . . . . ?
N14 C37 C38 C33 46.6(11) . . . . ?
N14 C37 C38 C40 150.6(17) . . . . ?
N14 C33 C38 C39 -93(2) . . . . ?
N14 C33 C38 C37 -47.3(12) . . . . ?
N14 C33 C38 C40 -131(2) . . . . ?
C39 C37 C38 N14 -177.7(18) . . . . ?
C39 C37 C38 C33 -131.1(19) . . . . ?
C39 C37 C38 C40 -27.1(15) . . . . ?
C39 C40 C38 N14 68(3) . . . . ?
C39 C40 C38 C37 31.8(18) . . . . ?
C39 C40 C38 C33 131(2) . . . . ?
C37 N14 C33 C38 52.6(13) . . . . ?
C37 N14 C33 C34 -59(3) . . . . ?
C37 N14 C38 C39 -1.8(14) . . . . ?
C37 N14 C38 C33 -124.9(13) . . . . ?
C37 N14 C38 C40 -42(2) . . . . ?
C37 C39 C40 C38 -40(2) . . . . ?
C37 C39 C38 N14 2.1(17) . . . . ?
C37 C39 C38 C33 69(2) . . . . ?
C37 C39 C38 C40 136(2) . . . . ?
C37 C40 C38 N14 36(2) . . . . ?
C37 C40 C38 C39 -31.8(18) . . . . ?
C37 C40 C38 C33 99.6(18) . . . . ?
C33 N14 C37 C39 -51(2) . . . . ?
C33 N14 C37 C40 -33.2(13) . . . . ?
C33 N14 C37 C38 -53.9(15) . . . . ?
C33 N14 C38 C39 123.0(19) . . . . ?
C33 N14 C38 C37 124.9(13) . . . . ?
C33 N14 C38 C40 83(3) . . . . ?
C40 C39 C37 N14 36(3) . . . . ?
C40 C39 C37 C38 38(2) . . . . ?
C40 C39 C38 N14 -134(2) . . . . ?
C40 C39 C38 C37 -136(2) . . . . ?
C40 C39 C38 C33 -67(3) . . . . ?
C40 C37 C38 N14 -150.6(17) . . . . ?
C40 C37 C38 C39 27.1(15) . . . . ?
C40 C37 C38 C33 -104.0(19) . . . . ?
C38 N14 C37 C39 -174.4(19) 2 . . . ?
C38 N14 C37 C39 2.5(19) . . . . ?
C38 N14 C37 C40 20.7(12) . . . . ?
C38 N14 C37 C40 -156.2(13) 2 . . . ?
C38 N14 C37 C38 -176.9(10) 2 . . . ?
C38 N14 C33 C38 -176.1(12) 2 . . . ?
C38 N14 C33 C34 -112(3) . . . . ?
C38 N14 C33 C34 72(3) 2 . . . ?
C38 C39 C37 N14 -2.1(16) . . . . ?
C38 C39 C37 C40 -38(2) . . . . ?
C38 C39 C40 C37 40(2) . . . . ?
C34 C33 C38 N14 104(2) . . . . ?
C34 C33 C38 C39 11(4) . . . . ?
C34 C33 C38 C37 57(3) . . . . ?
C34 C33 C38 C40 -27(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_15a
_database_code_depnum_ccdc_archive 'CCDC 1978251'
loop_
_audit_author_name
_audit_author_address
'Jiating Guo'
;Nanjing Normal University
China
;
_audit_update_record             
;
2020-01-16 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_audit_creation_date             2020-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C30 H44 B2 Cl0.5 Co1.5 N12 S6 W2, C8 H20 N, 2(C2 H3 N)'
_chemical_formula_sum            'C42 H70 B2 Cl0.50 Co1.50 N15 S6 W2'
_chemical_formula_weight         1472.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.638(12)
_cell_length_b                   15.620(15)
_cell_length_c                   29.22(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.876(13)
_cell_angle_gamma                90
_cell_volume                     5761(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3395
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.358
_cell_measurement_theta_min      2.455
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    4.692
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0782 before and 0.0478 after correction.
The Ratio of minimum to maximum transmission is 0.7732.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            19595
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.197
_diffrn_reflns_theta_min         2.074
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3764
_reflns_number_total             5689
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.921
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5689
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+18.0359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0999
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,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
 N8-C20
 1.52 with sigma of 0.02
 N8-C21
 1.52 with sigma of 0.02
 N8-C19
 1.52 with sigma of 0.02
 N8-C22
 1.52 with sigma of 0.02
 C23-C21
 1.5 with sigma of 0.02
 C18-C19
 1.5 with sigma of 0.02
 H1-B1
 1.05 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
N8 \\sim C23 \\sim C18 \\sim C21 \\sim C19 \\sim C22 \\sim C20: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Co2(0.25) Cl1(0.25) H23A(0.5) H23B(0.5) H23C(0.5) H23D(0.5)
 H23E(0.5) H23F(0.5) H18D(0.5) H18E(0.5) H18F(0.5) H18A(0.5) H18B(0.5)
 H18C(0.5) C21(0.5) H21A(0.5) H21B(0.5) C19(0.5) H19A(0.5) H19B(0.5) C22(0.5)
 H22A(0.5) H22B(0.5) C20(0.5) H20A(0.5) H20B(0.5)
5.a Riding coordinates:
 C23(H23A,H23B,H23C), C23(H23D,H23E,H23F), C18(H18D,H18E,H18F), C18(H18A,H18B,
 H18C), C21(H21A,H21B), C19(H19A,H19B), C22(H22A,H22B), C20(H20A,H20B), B1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C8(H8), C3(H3)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C1(H1A,H1B,
 H1C), C5(H5A,H5B,H5C), C17(H17A,H17B,H17C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
W1 W 0.44513(2) 0.50384(2) 0.66110(2) 0.03880(10) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.54103(9) 0.750000 0.0421(3) Uani 1 2 d S T P . .
Co2 Co 0.5078(3) 0.3796(2) 0.72456(12) 0.0352(8) Uani 0.25 1 d . . . . .
Cl1 Cl 0.500000 0.2455(3) 0.750000 0.0525(14) Uani 0.5 2 d S T P . .
S3 S 0.36618(15) 0.45544(13) 0.72553(6) 0.0471(5) Uani 1 1 d . . . . .
S1 S 0.53412(16) 0.61988(12) 0.68991(7) 0.0488(5) Uani 1 1 d . . . . .
S2 S 0.56881(16) 0.40903(13) 0.65237(7) 0.0546(5) Uani 1 1 d . . . . .
N8 N 0.500000 -0.0523(13) 0.750000 0.131(4) Uani 1 2 d DS TU P . .
C23 C 0.5889(10) -0.0949(11) 0.6800(5) 0.170(5) Uani 1 1 d D U . . .
H23A H 0.554339 -0.112967 0.651640 0.255 Uiso 0.5 1 d R . . A -1
H23B H 0.659369 -0.117967 0.682410 0.255 Uiso 0.5 1 d R . . A -1
H23C H 0.592209 -0.033527 0.680890 0.255 Uiso 0.5 1 d R . . A -1
H23D H 0.517259 -0.110177 0.671010 0.255 Uiso 0.5 1 d R . . B 1
H23E H 0.627409 -0.145347 0.689580 0.255 Uiso 0.5 1 d R . . B 1
H23F H 0.622039 -0.069247 0.654540 0.255 Uiso 0.5 1 d R . . B 1
C18 C 0.3713(13) 0.0167(10) 0.6927(5) 0.177(5) Uani 1 1 d D U . . .
H18D H 0.364776 0.069898 0.708828 0.266 Uiso 0.5 1 d R . . C 1
H18E H 0.307336 0.005938 0.674508 0.266 Uiso 0.5 1 d R . . C 1
H18F H 0.429996 0.019978 0.673188 0.266 Uiso 0.5 1 d R . . C 1
H18A H 0.358126 -0.041982 0.684578 0.266 Uiso 0.5 1 d R . . D -1
H18B H 0.378946 0.049948 0.665458 0.266 Uiso 0.5 1 d R . . D -1
H18C H 0.312886 0.038438 0.709028 0.266 Uiso 0.5 1 d R . . D -1
C21 C 0.5851(17) -0.0337(18) 0.7190(7) 0.153(5) Uani 0.5 1 d D U . E 1
H21A H 0.652199 -0.037065 0.736568 0.183 Uiso 0.5 1 d R . . E 1
H21B H 0.575339 0.023805 0.706998 0.183 Uiso 0.5 1 d R . . E 1
C19 C 0.3894(15) -0.0547(17) 0.7253(8) 0.156(5) Uani 0.5 1 d D U . E 1
H19A H 0.337781 -0.049412 0.748572 0.188 Uiso 0.5 1 d R . . E 1
H19B H 0.379571 -0.108952 0.709462 0.188 Uiso 0.5 1 d R . . E 1
C22 C 0.469(2) 0.0242(16) 0.7203(9) 0.158(5) Uani 0.5 1 d D U . E -1
H22A H 0.462586 0.073236 0.740390 0.189 Uiso 0.5 1 d R . . E -1
H22B H 0.525406 0.033796 0.699820 0.189 Uiso 0.5 1 d R . . E -1
C20 C 0.5266(19) -0.1251(17) 0.7185(8) 0.148(5) Uani 0.5 1 d D U . E -1
H20A H 0.568158 -0.167155 0.735926 0.178 Uiso 0.5 1 d R . . E -1
H20B H 0.461618 -0.151325 0.706226 0.178 Uiso 0.5 1 d R . . E -1
N6 N 0.2966(5) 0.5942(4) 0.64722(19) 0.0469(15) Uani 1 1 d . . . . .
N5 N 0.2401(5) 0.5922(4) 0.60547(19) 0.0466(15) Uani 1 1 d . . . . .
N3 N 0.3965(5) 0.5691(4) 0.5578(2) 0.0448(14) Uani 1 1 d . . . . .
N4 N 0.4759(5) 0.5567(4) 0.59120(18) 0.0426(14) Uani 1 1 d . . . . .
N2 N 0.3307(4) 0.4180(4) 0.61732(19) 0.0433(14) Uani 1 1 d . . . . .
C12 C 0.1523(6) 0.6413(5) 0.6075(3) 0.055(2) Uani 1 1 d . . . . .
C10 C 0.6730(6) 0.5767(5) 0.5975(3) 0.066(2) Uani 1 1 d . . . . .
H10A H 0.676150 0.615724 0.622969 0.100 Uiso 1 1 calc GR . . . .
H10B H 0.726491 0.591596 0.576743 0.100 Uiso 1 1 calc GR . . . .
H10C H 0.684968 0.519431 0.608528 0.100 Uiso 1 1 calc GR . . . .
C14 C 0.2439(6) 0.6471(5) 0.6744(3) 0.055(2) Uani 1 1 d . . . . .
C9 C 0.5669(6) 0.5820(5) 0.5734(3) 0.0496(19) Uani 1 1 d . . . . .
C13 C 0.1532(7) 0.6760(5) 0.6498(3) 0.065(2) Uani 1 1 d . . . . .
H13 H 0.102376 0.712822 0.660692 0.078 Uiso 1 1 calc R . . . .
C11 C 0.0715(7) 0.6490(6) 0.5682(3) 0.081(3) Uani 1 1 d . . . . .
H11A H 0.106038 0.665404 0.541072 0.121 Uiso 1 1 calc GR . . . .
H11B H 0.020064 0.691580 0.575309 0.121 Uiso 1 1 calc GR . . . .
H11C H 0.036776 0.594875 0.563270 0.121 Uiso 1 1 calc GR . . . .
C7 C 0.4382(7) 0.6021(5) 0.5202(2) 0.056(2) Uani 1 1 d . . . . .
C8 C 0.5445(7) 0.6105(5) 0.5289(3) 0.058(2) Uani 1 1 d . . . . .
H8 H 0.593059 0.631429 0.508755 0.069 Uiso 1 1 calc R . . . .
C15 C 0.2779(7) 0.6724(6) 0.7218(3) 0.071(3) Uani 1 1 d . . . . .
H15A H 0.271756 0.624264 0.741907 0.107 Uiso 1 1 calc GR . . . .
H15B H 0.233655 0.718152 0.731675 0.107 Uiso 1 1 calc GR . . . .
H15C H 0.350255 0.691320 0.722547 0.107 Uiso 1 1 calc GR . . . .
B1 B 0.2823(7) 0.5411(6) 0.5654(3) 0.046(2) Uani 1 1 d D . . . .
H1 H 0.236693 0.549114 0.534616 0.055 Uiso 1 1 d DR . . . .
N1 N 0.2782(4) 0.4481(4) 0.57798(19) 0.0424(14) Uani 1 1 d . . . . .
C4 C 0.3080(6) 0.3343(5) 0.6196(3) 0.055(2) Uani 1 1 d . . . . .
C1 C 0.1548(6) 0.3945(5) 0.5141(3) 0.067(2) Uani 1 1 d . . . . .
H1A H 0.093493 0.427907 0.520447 0.101 Uiso 1 1 calc GR . . . .
H1B H 0.132973 0.339284 0.502781 0.101 Uiso 1 1 calc GR . . . .
H1C H 0.194589 0.423207 0.491576 0.101 Uiso 1 1 calc GR . . . .
C2 C 0.2225(6) 0.3838(5) 0.5572(3) 0.053(2) Uani 1 1 d . . . . .
C5 C 0.3482(8) 0.2756(5) 0.6575(3) 0.077(3) Uani 1 1 d . . . . .
H5A H 0.417531 0.293821 0.668405 0.116 Uiso 1 1 calc GR . . . .
H5B H 0.351928 0.218170 0.646009 0.116 Uiso 1 1 calc GR . . . .
H5C H 0.300895 0.277519 0.682127 0.116 Uiso 1 1 calc GR . . . .
C17 C 0.1074(12) 0.7224(7) 0.4046(4) 0.153(6) Uani 1 1 d . . . . .
H17A H 0.053418 0.735348 0.381328 0.229 Uiso 1 1 calc GR . . . .
H17B H 0.175830 0.733169 0.392991 0.229 Uiso 1 1 calc GR . . . .
H17C H 0.097869 0.757901 0.430916 0.229 Uiso 1 1 calc GR . . . .
C3 C 0.2405(7) 0.3118(5) 0.5825(3) 0.061(2) Uani 1 1 d . . . . .
H3 H 0.212824 0.257670 0.576200 0.074 Uiso 1 1 calc R . . . .
C6 C 0.3733(8) 0.6231(6) 0.4767(3) 0.078(3) Uani 1 1 d . . . . .
H6A H 0.322131 0.578604 0.470447 0.117 Uiso 1 1 calc GR . . . .
H6B H 0.419217 0.627352 0.451564 0.117 Uiso 1 1 calc GR . . . .
H6C H 0.337332 0.676585 0.480358 0.117 Uiso 1 1 calc GR . . . .
C16 C 0.0999(8) 0.6351(7) 0.4173(3) 0.076(3) Uani 1 1 d . . . . .
N7 N 0.0906(9) 0.5677(7) 0.4275(4) 0.129(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 S3 2.302(2) . ?
W1 S1 2.272(2) . ?
W1 S2 2.177(2) . ?
W1 N6 2.367(6) . ?
W1 N4 2.255(6) . ?
W1 N2 2.311(6) . ?
Co1 Co1 0.000(3) 2_656 ?
Co1 Co2 2.633(4) 2_656 ?
Co1 S3 2.244(3) . ?
Co1 S3 2.244(3) 2_656 ?
Co1 S1 2.205(3) 2_656 ?
Co1 S1 2.205(3) . ?
Co2 Cl1 2.227(6) . ?
Co2 S3 2.148(4) . ?
Co2 S3 2.416(4) 2_656 ?
Co2 S2 2.328(4) . ?
N8 C21 1.468(17) . ?
N8 C21 1.468(17) 2_656 ?
N8 C19 1.541(16) 2_656 ?
N8 C19 1.541(16) . ?
N8 C22 1.518(17) 2_656 ?
N8 C22 1.518(17) . ?
N8 C20 1.513(17) 2_656 ?
N8 C20 1.513(17) . ?
C23 C21 1.491(17) . ?
C23 C20 1.48(3) . ?
C18 C19 1.476(17) . ?
C18 C22 1.44(3) . ?
C21 C19 1.68(3) 2_656 ?
C21 C22 1.73(4) . ?
C21 C20 1.61(3) . ?
C19 C22 1.60(3) . ?
N6 N5 1.383(7) . ?
N6 C14 1.344(9) . ?
N5 C12 1.351(9) . ?
N5 B1 1.536(10) . ?
N3 N4 1.377(7) . ?
N3 C7 1.346(9) . ?
N3 B1 1.535(10) . ?
N4 C9 1.345(9) . ?
N2 N1 1.380(7) . ?
N2 C4 1.340(9) . ?
C12 C13 1.349(10) . ?
C12 C11 1.502(10) . ?
C10 C9 1.486(10) . ?
C14 C13 1.397(10) . ?
C14 C15 1.485(10) . ?
C9 C8 1.392(10) . ?
C7 C8 1.360(10) . ?
C7 C6 1.515(11) . ?
B1 N1 1.501(10) . ?
N1 C2 1.352(9) . ?
C4 C5 1.505(10) . ?
C4 C3 1.391(10) . ?
C1 C2 1.495(10) . ?
C2 C3 1.359(10) . ?
C17 C16 1.418(13) . ?
C16 N7 1.102(12) . ?

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
S3 W1 N6 87.90(16) . . ?
S3 W1 N2 88.69(16) . . ?
S1 W1 S3 100.70(9) . . ?
S1 W1 N6 87.80(17) . . ?
S1 W1 N2 162.23(15) . . ?
S2 W1 S3 102.44(8) . . ?
S2 W1 S1 103.95(10) . . ?
S2 W1 N6 162.39(15) . . ?
S2 W1 N4 89.19(16) . . ?
S2 W1 N2 88.48(16) . . ?
N4 W1 S3 164.26(16) . . ?
N4 W1 S1 86.49(16) . . ?
N4 W1 N6 78.3(2) . . ?
N4 W1 N2 81.0(2) . . ?
N2 W1 N6 77.4(2) . . ?
Co1 Co1 W1 0(10) 2_656 2_656 ?
Co1 Co1 Co2 0(10) 2_656 2_656 ?
Co1 Co1 S3 0(10) 2_656 . ?
Co1 Co1 S3 0(10) 2_656 2_656 ?
Co1 Co1 S1 0(10) 2_656 2_656 ?
Co1 Co1 S1 0(10) 2_656 . ?
Co2 Co1 W1 62.40(8) 2_656 2_656 ?
S3 Co1 W1 54.28(5) 2_656 2_656 ?
S3 Co1 W1 109.22(7) . 2_656 ?
S3 Co1 Co2 58.74(11) . 2_656 ?
S3 Co1 Co2 51.51(10) 2_656 2_656 ?
S3 Co1 S3 106.87(14) . 2_656 ?
S1 Co1 W1 53.77(7) 2_656 2_656 ?
S1 Co1 W1 146.08(7) . 2_656 ?
S1 Co1 Co2 140.49(10) . 2_656 ?
S1 Co1 Co2 107.38(11) 2_656 2_656 ?
S1 Co1 S3 114.34(8) 2_656 . ?
S1 Co1 S3 104.68(8) . . ?
S1 Co1 S3 114.34(8) . 2_656 ?
S1 Co1 S3 104.68(8) 2_656 2_656 ?
S1 Co1 S1 112.08(14) 2_656 . ?
Cl1 Co2 S3 107.39(16) . 2_656 ?
Cl1 Co2 S2 120.71(16) . . ?
S3 Co2 Cl1 117.64(17) . . ?
S3 Co2 S3 104.24(17) . 2_656 ?
S3 Co2 S2 102.53(16) . . ?
S2 Co2 S3 102.22(16) . 2_656 ?
Co2 Cl1 Co2 39.6(2) 2_656 . ?
W1 S3 Co2 110.81(12) . 2_656 ?
Co1 S3 W1 73.40(8) . . ?
Co1 S3 W1 73.40(8) 2_656 . ?
Co1 S3 Co1 0.00(6) 2_656 . ?
Co1 S3 Co2 68.68(12) 2_656 2_656 ?
Co1 S3 Co2 68.68(12) . 2_656 ?
Co2 S3 W1 76.99(12) . . ?
Co2 S3 Co1 73.61(13) . 2_656 ?
Co2 S3 Co1 73.61(13) . . ?
Co2 S3 Co2 38.06(17) . 2_656 ?
Co1 S1 W1 74.73(8) 2_656 . ?
Co1 S1 W1 74.73(8) . . ?
Co1 S1 Co1 0.00(6) 2_656 . ?
W1 S2 Co2 75.88(11) . . ?
C21 N8 C21 157(3) . 2_656 ?
C21 N8 C19 113.0(13) . . ?
C21 N8 C19 67.6(14) . 2_656 ?
C21 N8 C19 113.0(13) 2_656 2_656 ?
C21 N8 C19 67.6(14) 2_656 . ?
C21 N8 C22 70.8(16) . . ?
C21 N8 C22 70.8(16) 2_656 2_656 ?
C21 N8 C22 91.0(17) 2_656 . ?
C21 N8 C22 91.0(17) . 2_656 ?
C21 N8 C20 65.2(14) 2_656 2_656 ?
C21 N8 C20 65.2(14) . . ?
C21 N8 C20 135.7(19) 2_656 . ?
C21 N8 C20 135.7(19) . 2_656 ?
C19 N8 C19 177(3) . 2_656 ?
C22 N8 C19 62.9(14) . . ?
C22 N8 C19 119.5(19) 2_656 . ?
C22 N8 C19 62.9(14) 2_656 2_656 ?
C22 N8 C19 119.5(19) . 2_656 ?
C22 N8 C22 76(2) 2_656 . ?
C20 N8 C19 85.4(15) . . ?
C20 N8 C19 92.5(14) . 2_656 ?
C20 N8 C19 85.4(15) 2_656 2_656 ?
C20 N8 C19 92.5(14) 2_656 . ?
C20 N8 C22 107.7(15) . . ?
C20 N8 C22 151.7(15) . 2_656 ?
C20 N8 C22 151.7(15) 2_656 . ?
C20 N8 C22 107.7(15) 2_656 2_656 ?
C20 N8 C20 82(2) . 2_656 ?
C20 C23 C21 65.5(13) . . ?
C22 C18 C19 66.4(14) . . ?
N8 C21 C23 113.4(16) . . ?
N8 C21 C19 58.3(10) . 2_656 ?
N8 C21 C22 55.9(11) . . ?
N8 C21 C20 58.7(10) . . ?
C23 C21 C19 127(2) . 2_656 ?
C23 C21 C22 114.3(18) . . ?
C23 C21 C20 57.0(12) . . ?
C19 C21 C22 101.8(14) 2_656 . ?
C20 C21 C19 84.4(18) . 2_656 ?
C20 C21 C22 94.2(16) . . ?
N8 C19 C22 57.8(10) . . ?
C18 C19 N8 113.1(16) . . ?
C18 C19 C22 55.7(12) . . ?
N8 C22 C21 53.3(10) . . ?
N8 C22 C19 59.2(11) . . ?
C18 C22 N8 116.6(19) . . ?
C18 C22 C21 130(2) . . ?
C18 C22 C19 57.9(12) . . ?
C19 C22 C21 97.8(18) . . ?
N8 C20 C21 56.1(10) . . ?
C23 C20 N8 111.5(18) . . ?
C23 C20 C21 57.6(12) . . ?
N5 N6 W1 120.5(4) . . ?
C14 N6 W1 132.6(5) . . ?
C14 N6 N5 106.6(6) . . ?
N6 N5 B1 120.1(6) . . ?
C12 N5 N6 109.7(6) . . ?
C12 N5 B1 130.2(6) . . ?
N4 N3 B1 121.0(6) . . ?
C7 N3 N4 109.3(6) . . ?
C7 N3 B1 129.5(6) . . ?
N3 N4 W1 122.7(4) . . ?
C9 N4 W1 130.3(5) . . ?
C9 N4 N3 107.0(6) . . ?
N1 N2 W1 121.6(4) . . ?
C4 N2 W1 131.9(5) . . ?
C4 N2 N1 106.2(6) . . ?
N5 C12 C11 122.7(7) . . ?
C13 C12 N5 107.4(7) . . ?
C13 C12 C11 129.9(8) . . ?
N6 C14 C13 108.3(7) . . ?
N6 C14 C15 125.9(7) . . ?
C13 C14 C15 125.8(7) . . ?
N4 C9 C10 124.7(7) . . ?
N4 C9 C8 108.5(7) . . ?
C8 C9 C10 126.8(7) . . ?
C12 C13 C14 108.0(7) . . ?
N3 C7 C8 108.0(7) . . ?
N3 C7 C6 123.4(8) . . ?
C8 C7 C6 128.6(7) . . ?
C7 C8 C9 107.2(7) . . ?
N3 B1 N5 109.1(6) . . ?
N1 B1 N5 107.4(6) . . ?
N1 B1 N3 110.8(6) . . ?
N2 N1 B1 120.9(6) . . ?
C2 N1 N2 109.8(6) . . ?
C2 N1 B1 129.2(6) . . ?
N2 C4 C5 124.4(7) . . ?
N2 C4 C3 109.4(7) . . ?
C3 C4 C5 126.2(7) . . ?
N1 C2 C1 123.9(7) . . ?
N1 C2 C3 107.5(7) . . ?
C3 C2 C1 128.6(7) . . ?
C2 C3 C4 107.1(7) . . ?
N7 C16 C17 177.6(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_gjtr138a
_database_code_depnum_ccdc_archive 'CCDC 1978245'
loop_
_audit_author_name
_audit_author_address
'Jiating Guo'
;Nanjing Normal University
China
;
_audit_update_record             
;
2020-01-16 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_audit_creation_date             2020-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33 H51 B2 Cl2 Co4 N13 O S6 W2, C9 H21 Co0.5 N3 O3, C4 H10 O, C3 H7 N O'
_chemical_formula_sum            'C49 H89 B2 Cl2 Co4.50 N17 O6 S6 W2'
_chemical_formula_weight         1930.13
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9709(3)
_cell_length_b                   17.0437(3)
_cell_length_c                   20.5403(4)
_cell_angle_alpha                112.024(2)
_cell_angle_beta                 95.703(2)
_cell_angle_gamma                100.406(2)
_cell_volume                     3756.37(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    47156
_cell_measurement_temperature    100
_cell_measurement_theta_max      49.099
_cell_measurement_theta_min      4.7670
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.507
_exptl_absorpt_coefficient_mu    15.734
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1919
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43385
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        65.084
_diffrn_reflns_theta_max         65.084
_diffrn_reflns_theta_min         4.106
_diffrn_ambient_temperature      100
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10358
_reflns_number_total             12762
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.910
_refine_diff_density_min         -2.915
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         12762
_refine_ls_number_restraints     492
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1137P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1794
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O6
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Uiso/Uaniso restraints and constraints
C52 \\sim C53: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008
4. Others
 Fixed Sof: Co1(0.822) Co1A(0.178) C40(0.5) H40(0.5) C46(0.5) H46A(0.5)
 H46B(0.5) H46C(0.5) C41(0.5) H41(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5)
 C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5) C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5)
5.a Riding coordinates:
 C53(H53A,H53B,H53C)
5.b Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
5.c Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B)
5.d Aromatic/amide H refined with riding coordinates:
 C32(H32), C18(H18), C28(H28), C23(H23), C3(H3), C13(H13), C39(H39), C36(H36),
 C8(H8), C40(H40), C41(H41), C47(H47)
5.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C5(H5A,H5B,H5C), C26(H26A,H26B,H26C), C38(H38A,H38B,
 H38C), C21(H21A,H21B,H21C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C25(H25A,
 H25B,H25C), C10(H10A,H10B,H10C), C37(H37A,H37B,H37C), C31(H31A,H31B,H31C),
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C20(H20A,H20B,H20C), C11(H11A,H11B,
 H11C), C1(H1A,H1B,H1C), C50(H50A,H50B,H50C), C49(H49A,H49B,H49C), C34(H34A,
 H34B,H34C), C46(H46A,H46B,H46C), C6(H6A,H6B,H6C), C48(H48A,H48B,H48C),
 C44(H44A,H44B,H44C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
W2 W 0.42642(3) 0.34460(2) 0.64327(2) 0.01228(13) Uani 1 1 d . U . . .
W1 W 0.24308(3) 0.10731(2) 0.73725(2) 0.01249(13) Uani 1 1 d . U . . .
Co3 Co 0.33241(11) 0.25493(8) 0.71898(7) 0.0124(3) Uani 1 1 d . U . . .
Co4 Co 0.19786(11) 0.28993(9) 0.62673(7) 0.0151(3) Uani 1 1 d . U . . .
Co2 Co 0.47185(11) 0.16678(9) 0.75581(7) 0.0163(3) Uani 1 1 d . U . . .
Co5 Co 0.000000 0.500000 1.000000 0.0286(5) Uani 1 2 d S TU P B .
Co1 Co 0.33501(13) 0.17457(10) 0.58381(8) 0.0125(4) Uani 0.822 1 d . U . A -1
S6 S 0.49252(16) 0.23434(13) 0.66719(11) 0.0145(4) Uani 1 1 d . U . . .
S2 S 0.18009(16) 0.14772(13) 0.64532(10) 0.0130(4) Uani 1 1 d . U . . .
S3 S 0.35861(16) 0.23986(13) 0.82247(10) 0.0135(4) Uani 1 1 d . U . . .
S5 S 0.30922(17) 0.38675(13) 0.72905(11) 0.0150(4) Uani 1 1 d . U . . .
S4 S 0.29422(17) 0.26553(13) 0.53668(11) 0.0158(4) Uani 1 1 d . U . . .
Cl1 Cl 0.00963(17) 0.28011(14) 0.59729(12) 0.0225(5) Uani 1 1 d . U . . .
S1 S 0.37357(18) 0.03194(14) 0.68864(12) 0.0202(5) Uani 1 1 d . U . . .
Cl2 Cl 0.66035(17) 0.19670(15) 0.79912(12) 0.0261(5) Uani 1 1 d . U . . .
O2 O 0.3191(5) 0.0589(4) 0.5061(3) 0.0279(14) Uani 1 1 d . U . . .
N6 N 0.1053(6) -0.0187(4) 0.6778(4) 0.0191(13) Uani 1 1 d . U . . .
N9 N 0.5690(6) 0.3403(5) 0.5757(4) 0.0194(13) Uani 1 1 d . U . . .
N5 N 0.0337(6) -0.0534(5) 0.7128(4) 0.0203(12) Uani 1 1 d . U . . .
O4 O 0.0246(6) 0.5232(4) 1.1066(3) 0.0312(14) Uani 1 1 d . U . . .
N7 N 0.5765(6) 0.4480(4) 0.7306(4) 0.0147(12) Uani 1 1 d . U . . .
N11 N 0.4181(6) 0.4634(4) 0.6193(4) 0.0187(13) Uani 1 1 d . U . . .
O5 O 0.1571(6) 0.5893(5) 1.0154(4) 0.0384(15) Uani 1 1 d . U . . .
N10 N 0.6543(6) 0.4138(5) 0.5927(4) 0.0192(12) Uani 1 1 d . U . . .
N2 N 0.0890(6) 0.1454(5) 0.7897(4) 0.0191(13) Uani 1 1 d . U . . .
O3 O 0.0924(6) 0.4019(5) 0.9870(4) 0.0373(15) Uani 1 1 d . U . . .
N8 N 0.6431(6) 0.5113(4) 0.7144(4) 0.0181(12) Uani 1 1 d . U . . .
N12 N 0.5172(6) 0.5118(4) 0.6108(4) 0.0186(12) Uani 1 1 d . U . . .
N14 N 0.3294(7) 0.5876(6) 0.9788(4) 0.0349(16) Uani 1 1 d . U . . .
N16 N 0.1037(7) 0.5892(5) 1.2243(4) 0.0274(15) Uani 1 1 d . U . . .
N17 N 0.2264(6) -0.0493(5) 0.4022(4) 0.0257(15) Uani 1 1 d . U . . .
N3 N 0.1559(6) 0.0067(5) 0.8356(4) 0.0252(13) Uani 1 1 d . U . . .
N1 N 0.0151(6) 0.0862(5) 0.8075(4) 0.0217(12) Uani 1 1 d . U . . .
C17 C 0.6119(7) 0.4682(5) 0.7999(5) 0.0184(14) Uani 1 1 d . U . . .
C16 C 0.5692(7) 0.4154(6) 0.8404(5) 0.0223(19) Uani 1 1 d . U . . .
H16A H 0.486118 0.410822 0.839234 0.033 Uiso 1 1 calc GR . . . .
H16B H 0.610187 0.443893 0.890043 0.033 Uiso 1 1 calc GR . . . .
H16C H 0.583141 0.357064 0.818352 0.033 Uiso 1 1 calc GR . . . .
N4 N 0.2537(6) 0.0506(5) 0.8238(4) 0.0247(14) Uani 1 1 d . U . . .
C5 C 0.0989(7) 0.2981(6) 0.8016(5) 0.0181(17) Uani 1 1 d . U . . .
H5A H 0.183389 0.311096 0.812897 0.027 Uiso 1 1 calc GR . . . .
H5B H 0.071489 0.347287 0.832868 0.027 Uiso 1 1 calc GR . . . .
H5C H 0.074368 0.288313 0.751646 0.027 Uiso 1 1 calc GR . . . .
C4 C 0.0495(7) 0.2187(6) 0.8127(5) 0.0198(14) Uani 1 1 d . U . . .
C26 C 0.2064(8) 0.4622(6) 0.6003(5) 0.027(2) Uani 1 1 d . U . . .
H26A H 0.177961 0.404469 0.561241 0.040 Uiso 1 1 calc GR . . . .
H26B H 0.161581 0.502065 0.593348 0.040 Uiso 1 1 calc GR . . . .
H26C H 0.198148 0.457840 0.645912 0.040 Uiso 1 1 calc GR . . . .
C32 C 0.2383(8) 0.0257(6) 0.4537(5) 0.0239(15) Uani 1 1 d . U . . .
H32 H 0.181802 0.057721 0.451453 0.029 Uiso 1 1 calc R . . . .
C18 C 0.7007(7) 0.5439(6) 0.8286(5) 0.0211(15) Uani 1 1 d . U . . .
H18 H 0.741214 0.572067 0.876555 0.025 Uiso 1 1 calc R . . . .
N15 N 0.1230(8) 0.2846(6) 1.0064(4) 0.0366(17) Uani 1 1 d . U . . .
Co1A Co 0.3366(7) 0.0993(5) 0.6223(4) 0.0203(18) Uani 0.178 1 d . U . A 1
C28 C 0.3738(7) 0.5635(6) 0.5832(5) 0.0224(15) Uani 1 1 d . U . . .
H28 H 0.330421 0.598012 0.569347 0.027 Uiso 1 1 calc R . . . .
C22 C 0.6085(7) 0.2740(6) 0.5311(5) 0.0217(14) Uani 1 1 d . U . . .
C27 C 0.3316(7) 0.4962(6) 0.6010(5) 0.0194(14) Uani 1 1 d . U . . .
C23 C 0.7188(7) 0.3047(6) 0.5212(5) 0.0237(15) Uani 1 1 d . U . . .
H23 H 0.765656 0.271580 0.492995 0.028 Uiso 1 1 calc R . . . .
C3 C -0.0462(7) 0.2069(6) 0.8426(5) 0.0226(15) Uani 1 1 d . U . . .
H3 H -0.091056 0.248043 0.861145 0.027 Uiso 1 1 calc R . . . .
C14 C 0.0747(8) -0.0746(6) 0.6081(5) 0.0241(15) Uani 1 1 d . U . . .
C19 C 0.7177(7) 0.5694(6) 0.7741(5) 0.0217(14) Uani 1 1 d . U . . .
C38 C 0.1944(8) 0.6532(7) 1.2804(5) 0.033(2) Uani 1 1 d . U . . .
H38A H 0.236840 0.624057 1.303899 0.049 Uiso 1 1 calc GR . . . .
H38B H 0.160713 0.694683 1.315401 0.049 Uiso 1 1 calc GR . . . .
H38C H 0.247488 0.684335 1.259888 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.7453(7) 0.3932(6) 0.5608(5) 0.0229(14) Uani 1 1 d . U . . .
C21 C 0.5385(8) 0.1808(6) 0.4925(5) 0.027(2) Uani 1 1 d . U . . .
H21A H 0.523923 0.155307 0.527309 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.581481 0.146845 0.458647 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.464676 0.179942 0.466558 0.040 Uiso 1 1 calc GR . . . .
C2 C -0.0650(8) 0.1233(6) 0.8406(5) 0.0243(15) Uani 1 1 d . U . . .
C12 C -0.0392(8) -0.1266(6) 0.6662(5) 0.0250(15) Uani 1 1 d . U . . .
C29 C 0.4912(7) 0.5723(6) 0.5892(5) 0.0200(14) Uani 1 1 d . U . . .
C15 C 0.1294(8) -0.0628(6) 0.5490(5) 0.031(2) Uani 1 1 d . U . . .
H15A H 0.101623 -0.018153 0.537342 0.046 Uiso 1 1 calc GR . . . .
H15B H 0.108980 -0.117986 0.506764 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.213562 -0.044536 0.564287 0.046 Uiso 1 1 calc GR . . . .
C13 C -0.0162(8) -0.1432(6) 0.5999(5) 0.0260(16) Uani 1 1 d . U . . .
H13 H -0.053957 -0.191412 0.556926 0.031 Uiso 1 1 calc R . . . .
C30 C 0.5803(8) 0.6363(6) 0.5761(5) 0.028(2) Uani 1 1 d . U . . .
H30A H 0.622937 0.681647 0.621947 0.042 Uiso 1 1 calc GR . . . .
H30B H 0.542017 0.663071 0.548387 0.042 Uiso 1 1 calc GR . . . .
H30C H 0.634162 0.606017 0.549420 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.8538(7) 0.4615(7) 0.5713(5) 0.029(2) Uani 1 1 d . U . . .
H25A H 0.840200 0.492496 0.540665 0.043 Uiso 1 1 calc GR . . . .
H25B H 0.917488 0.433211 0.558571 0.043 Uiso 1 1 calc GR . . . .
H25C H 0.873790 0.503009 0.621379 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.4671(9) 0.0884(7) 0.8737(6) 0.043(3) Uani 1 1 d . U . . .
H10A H 0.484933 0.068659 0.825432 0.065 Uiso 1 1 calc GR . . . .
H10B H 0.515181 0.068693 0.903107 0.065 Uiso 1 1 calc GR . . . .
H10C H 0.482987 0.152133 0.895018 0.065 Uiso 1 1 calc GR . . . .
C39 C 0.0998(8) 0.5784(7) 1.1570(5) 0.0274(16) Uani 1 1 d . U . . .
H39 H 0.158189 0.615168 1.146396 0.033 Uiso 1 1 calc R . . . .
B1 B 0.0373(9) -0.0035(7) 0.7935(5) 0.0223(14) Uani 1 1 d . U . . .
H1 H -0.023736 -0.036852 0.809401 0.027 Uiso 1 1 calc R . . . .
C9 C 0.3428(8) 0.0514(7) 0.8701(5) 0.0324(16) Uani 1 1 d . U . . .
C37 C 0.0149(9) 0.5344(7) 1.2446(5) 0.035(2) Uani 1 1 d . U . . .
H37A H 0.051789 0.500232 1.265481 0.053 Uiso 1 1 calc GR . . . .
H37B H -0.042436 0.494871 1.202019 0.053 Uiso 1 1 calc GR . . . .
H37C H -0.023412 0.571695 1.279603 0.053 Uiso 1 1 calc GR . . . .
C36 C 0.0625(10) 0.3412(7) 1.0068(5) 0.0370(17) Uani 1 1 d . U . . .
H36 H -0.008845 0.336040 1.023143 0.044 Uiso 1 1 calc R . . . .
B2 B 0.6361(8) 0.5023(6) 0.6370(5) 0.0188(14) Uani 1 1 d . U . . .
H2 H 0.697610 0.548821 0.634495 0.023 Uiso 1 1 calc R . . . .
C31 C 0.1248(9) -0.0916(7) 0.3445(5) 0.036(2) Uani 1 1 d . U . . .
H31A H 0.083614 -0.145024 0.347462 0.055 Uiso 1 1 calc GR . . . .
H31B H 0.149654 -0.106034 0.298252 0.055 Uiso 1 1 calc GR . . . .
H31C H 0.073250 -0.051890 0.349414 0.055 Uiso 1 1 calc GR . . . .
C33 C 0.3091(9) -0.1022(7) 0.4035(6) 0.044(3) Uani 1 1 d . U . . .
H33A H 0.375559 -0.067378 0.441894 0.066 Uiso 1 1 calc GR . . . .
H33B H 0.335291 -0.121991 0.357579 0.066 Uiso 1 1 calc GR . . . .
H33C H 0.272066 -0.152884 0.411928 0.066 Uiso 1 1 calc GR . . . .
O1 O 0.3619(11) 0.1050(9) 0.2237(7) 0.112(3) Uani 1 1 d . U . . .
C35 C 0.2273(10) 0.2831(8) 0.9786(6) 0.046(3) Uani 1 1 d . U . . .
H35A H 0.215222 0.230631 0.934514 0.069 Uiso 1 1 calc GR . . . .
H35B H 0.288498 0.282604 1.013826 0.069 Uiso 1 1 calc GR . . . .
H35C H 0.249975 0.334853 0.968424 0.069 Uiso 1 1 calc GR . . . .
C20 C 0.8013(8) 0.6472(6) 0.7745(6) 0.034(2) Uani 1 1 d . U . . .
H20A H 0.850862 0.627563 0.739384 0.051 Uiso 1 1 calc GR . . . .
H20B H 0.849200 0.679726 0.822160 0.051 Uiso 1 1 calc GR . . . .
H20C H 0.758197 0.685016 0.762259 0.051 Uiso 1 1 calc GR . . . .
C11 C -0.1298(8) -0.1819(7) 0.6881(6) 0.038(2) Uani 1 1 d . U . . .
H11A H -0.091615 -0.202505 0.720906 0.057 Uiso 1 1 calc GR . . . .
H11B H -0.174338 -0.231979 0.645554 0.057 Uiso 1 1 calc GR . . . .
H11C H -0.181811 -0.146838 0.711964 0.057 Uiso 1 1 calc GR . . . .
N13 N 1.1588(10) 0.7518(10) 0.6861(9) 0.091(3) Uani 1 1 d . U . . .
C8 C 0.3001(9) 0.0075(7) 0.9104(6) 0.0389(18) Uani 1 1 d . U . . .
H8 H 0.343987 -0.002781 0.946285 0.047 Uiso 1 1 calc R . . . .
C1 C -0.1566(8) 0.0764(7) 0.8651(5) 0.033(2) Uani 1 1 d . U . . .
H1A H -0.198200 0.022085 0.825198 0.050 Uiso 1 1 calc GR . . . .
H1B H -0.210707 0.113022 0.882517 0.050 Uiso 1 1 calc GR . . . .
H1C H -0.121678 0.063174 0.903771 0.050 Uiso 1 1 calc GR . . . .
C7 C 0.1819(9) -0.0185(7) 0.8887(6) 0.0361(17) Uani 1 1 d . U . . .
C50 C 0.3598(16) 0.0530(12) 0.3169(10) 0.107(5) Uani 1 1 d . U . . .
H50A H 0.324187 -0.004744 0.279262 0.160 Uiso 1 1 calc GR . . . .
H50B H 0.299287 0.081426 0.336507 0.160 Uiso 1 1 calc GR . . . .
H50C H 0.408983 0.046936 0.354983 0.160 Uiso 1 1 calc GR . . . .
C40 C 0.2206(17) 0.5500(15) 0.9745(11) 0.037(2) Uani 0.5 1 d . U . B 1
H40 H 0.189089 0.492235 0.940019 0.044 Uiso 0.5 1 calc R . . B 1
C49 C 1.0847(12) 0.6795(11) 0.6231(10) 0.094(4) Uani 1 1 d . U . . .
H49A H 1.046774 0.702893 0.592320 0.140 Uiso 1 1 calc GR . . . .
H49B H 1.026001 0.645660 0.638404 0.140 Uiso 1 1 calc GR . . . .
H49C H 1.131953 0.641858 0.596437 0.140 Uiso 1 1 calc GR . . . .
C34 C 0.0777(10) 0.2132(8) 1.0260(6) 0.050(3) Uani 1 1 d . U . . .
H34A H 0.134910 0.211817 1.062897 0.075 Uiso 1 1 calc GR . . . .
H34B H 0.061232 0.158111 0.983851 0.075 Uiso 1 1 calc GR . . . .
H34C H 0.006430 0.221622 1.044486 0.075 Uiso 1 1 calc GR . . . .
C46 C 0.2808(18) 0.5091(15) 0.9163(11) 0.040(3) Uani 0.5 1 d . U . B 2
H46A H 0.342163 0.479783 0.899568 0.061 Uiso 0.5 1 calc GR . . B 2
H46B H 0.244444 0.523429 0.878629 0.061 Uiso 0.5 1 calc GR . . B 2
H46C H 0.222736 0.470448 0.927918 0.061 Uiso 0.5 1 calc GR . . B 2
C6 C 0.0955(10) -0.0693(8) 0.9145(6) 0.051(3) Uani 1 1 d . U . . .
H6A H 0.039288 -0.035410 0.933254 0.076 Uiso 1 1 calc GR . . . .
H6B H 0.135224 -0.081537 0.952449 0.076 Uiso 1 1 calc GR . . . .
H6C H 0.055455 -0.124269 0.874798 0.076 Uiso 1 1 calc GR . . . .
C51 C 0.4322(17) 0.1075(13) 0.2860(10) 0.106(3) Uani 1 1 d . U . . .
H51A H 0.459638 0.168354 0.321749 0.127 Uiso 1 1 calc R . . . .
H51B H 0.500413 0.084187 0.272663 0.127 Uiso 1 1 calc R . . . .
C41 C 0.2645(17) 0.6244(15) 1.0261(11) 0.036(2) Uani 0.5 1 d . U . B 2
H41 H 0.298477 0.676281 1.067289 0.043 Uiso 0.5 1 calc R . . B 2
C48 C 1.2503(11) 0.8092(11) 0.6766(10) 0.083(4) Uani 1 1 d . U . . .
H48A H 1.271100 0.780618 0.629908 0.125 Uiso 1 1 calc GR . . . .
H48B H 1.317418 0.824710 0.714345 0.125 Uiso 1 1 calc GR . . . .
H48C H 1.226085 0.861967 0.679098 0.125 Uiso 1 1 calc GR . . . .
C44 C 0.4510(17) 0.6210(15) 0.9958(11) 0.039(3) Uani 0.5 1 d . U . B 2
H44A H 0.471894 0.669038 1.043214 0.058 Uiso 0.5 1 calc GR . . B 2
H44B H 0.475941 0.642359 0.960175 0.058 Uiso 0.5 1 calc GR . . B 2
H44C H 0.489167 0.574747 0.995743 0.058 Uiso 0.5 1 calc GR . . B 2
C52 C 0.4127(19) 0.1507(14) 0.1931(11) 0.119(4) Uani 1 1 d . U . . .
H52A H 0.485404 0.133587 0.181556 0.143 Uiso 1 1 calc R . . . .
H52B H 0.432223 0.213154 0.225742 0.143 Uiso 1 1 calc R . . . .
C43 C 0.4046(18) 0.5505(16) 0.9316(12) 0.044(3) Uani 0.5 1 d . U . B 1
H43A H 0.451199 0.521669 0.953086 0.066 Uiso 0.5 1 calc GR . . B 1
H43B H 0.455588 0.596743 0.923800 0.066 Uiso 0.5 1 calc GR . . B 1
H43C H 0.358124 0.507802 0.885804 0.066 Uiso 0.5 1 calc GR . . B 1
C45 C 0.3739(18) 0.6818(14) 1.0275(11) 0.040(3) Uani 0.5 1 d . U . B 1
H45A H 0.385013 0.716624 0.999027 0.059 Uiso 0.5 1 calc GR . . B 1
H45B H 0.447845 0.689641 1.057154 0.059 Uiso 0.5 1 calc GR . . B 1
H45C H 0.318062 0.700790 1.058324 0.059 Uiso 0.5 1 calc GR . . B 1
O6 O 1.0576(11) 0.7157(11) 0.7608(8) 0.144(4) Uani 1 1 d . U . . .
C53 C 0.3320(19) 0.1365(15) 0.1231(12) 0.140(5) Uani 1 1 d . U . . .
H53A H 0.261423 0.097778 0.120906 0.210 Uiso 1 1 d R . . . .
H53B H 0.364333 0.110598 0.081406 0.210 Uiso 1 1 d R . . . .
H53C H 0.316433 0.190608 0.124966 0.210 Uiso 1 1 d R . . . .
C47 C 1.1382(14) 0.7670(14) 0.7500(12) 0.106(3) Uani 1 1 d . U . . .
H47 H 1.183713 0.816966 0.789230 0.128 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W2 S6 2.3561(19) . ?
W2 S5 2.344(2) . ?
W2 S4 2.3328(19) . ?
W2 N9 2.298(7) . ?
W2 N7 2.323(6) . ?
W2 N11 2.271(7) . ?
W1 S2 2.3428(18) . ?
W1 S3 2.346(2) . ?
W1 S1 2.272(2) . ?
W1 N6 2.276(7) . ?
W1 N2 2.300(7) . ?
W1 N4 2.324(7) . ?
Co3 S6 2.301(2) . ?
Co3 S2 2.264(2) . ?
Co3 S3 2.234(2) . ?
Co3 S5 2.248(2) . ?
Co4 S2 2.567(2) . ?
Co4 S5 2.228(2) . ?
Co4 S4 2.224(3) . ?
Co4 Cl1 2.233(2) . ?
Co2 S6 2.502(2) . ?
Co2 S3 2.228(3) . ?
Co2 S1 2.212(3) . ?
Co2 Cl2 2.234(2) . ?
Co5 O4 2.054(6) . ?
Co5 O4 2.054(6) 2_567 ?
Co5 O5 2.106(7) 2_567 ?
Co5 O5 2.106(7) . ?
Co5 O3 2.117(7) . ?
Co5 O3 2.117(7) 2_567 ?
Co1 S6 2.210(2) . ?
Co1 S2 2.416(3) . ?
Co1 S4 2.210(3) . ?
Co1 O2 1.978(6) . ?
Co1 Co1A 1.743(8) . ?
S6 Co1A 2.479(8) . ?
S2 Co1A 2.203(8) . ?
S1 Co1A 2.147(8) . ?
O2 C32 1.247(10) . ?
O2 Co1A 2.197(11) . ?
N6 N5 1.363(9) . ?
N6 C14 1.356(11) . ?
N9 N10 1.369(9) . ?
N9 C22 1.358(11) . ?
N5 C12 1.334(11) . ?
N5 B1 1.546(13) . ?
O4 C39 1.244(11) . ?
N7 N8 1.386(9) . ?
N7 C17 1.336(10) . ?
N11 N12 1.383(9) . ?
N11 C27 1.348(10) . ?
O5 C40 1.27(2) . ?
O5 C41 1.28(2) . ?
N10 C24 1.359(11) . ?
N10 B2 1.511(13) . ?
N2 N1 1.397(9) . ?
N2 C4 1.350(11) . ?
O3 C36 1.256(12) . ?
N8 C19 1.354(11) . ?
N8 B2 1.531(11) . ?
N12 C29 1.338(10) . ?
N12 B2 1.528(12) . ?
N14 C40 1.32(2) . ?
N14 C46 1.44(2) . ?
N14 C41 1.35(2) . ?
N14 C44 1.42(2) . ?
N14 C43 1.44(2) . ?
N14 C45 1.50(2) . ?
N16 C38 1.441(12) . ?
N16 C39 1.319(11) . ?
N16 C37 1.483(12) . ?
N17 C32 1.290(12) . ?
N17 C31 1.470(11) . ?
N17 C33 1.459(12) . ?
N3 N4 1.366(9) . ?
N3 B1 1.532(12) . ?
N3 C7 1.342(11) . ?
N1 C2 1.344(12) . ?
N1 B1 1.525(13) . ?
C17 C16 1.497(11) . ?
C17 C18 1.397(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N4 C9 1.351(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C4 1.484(11) . ?
C4 C3 1.371(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.503(12) . ?
C32 H32 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.363(12) . ?
N15 C36 1.304(13) . ?
N15 C35 1.424(13) . ?
N15 C34 1.452(13) . ?
C28 H28 0.9500 . ?
C28 C27 1.359(11) . ?
C28 C29 1.374(12) . ?
C22 C23 1.394(12) . ?
C22 C21 1.516(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(13) . ?
C3 H3 0.9500 . ?
C3 C2 1.385(12) . ?
C14 C15 1.495(13) . ?
C14 C13 1.391(12) . ?
C19 C20 1.508(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C24 C25 1.516(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C2 C1 1.480(12) . ?
C12 C13 1.351(13) . ?
C12 C11 1.520(12) . ?
C29 C30 1.503(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C9 1.491(13) . ?
C39 H39 0.9500 . ?
B1 H1 1.0000 . ?
C9 C8 1.384(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36 0.9500 . ?
B2 H2 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O1 C51 1.44(2) . ?
O1 C52 1.284(19) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N13 C49 1.47(2) . ?
N13 C48 1.411(17) . ?
N13 C47 1.30(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.377(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C7 C6 1.493(13) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C51 1.51(2) . ?
C40 H40 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C41 H41 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.56(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O6 C47 1.275(19) . ?
C53 H53A 0.9601 . ?
C53 H53B 0.9599 . ?
C53 H53C 0.9603 . ?
C47 H47 0.9500 . ?

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
S5 W2 S6 101.85(7) . . ?
S4 W2 S6 102.45(7) . . ?
S4 W2 S5 103.64(7) . . ?
N9 W2 S6 85.13(18) . . ?
N9 W2 S5 164.92(19) . . ?
N9 W2 S4 87.63(18) . . ?
N9 W2 N7 81.0(2) . . ?
N7 W2 S6 89.39(17) . . ?
N7 W2 S5 85.70(17) . . ?
N7 W2 S4 162.84(16) . . ?
N11 W2 S6 163.20(18) . . ?
N11 W2 S5 90.03(19) . . ?
N11 W2 S4 85.95(18) . . ?
N11 W2 N9 80.7(2) . . ?
N11 W2 N7 79.6(2) . . ?
S2 W1 S3 101.73(7) . . ?
S1 W1 S2 100.61(8) . . ?
S1 W1 S3 103.58(7) . . ?
S1 W1 N6 87.13(19) . . ?
S1 W1 N2 162.84(18) . . ?
S1 W1 N4 87.9(2) . . ?
N6 W1 S2 85.96(18) . . ?
N6 W1 S3 165.23(19) . . ?
N6 W1 N2 79.8(3) . . ?
N6 W1 N4 81.8(3) . . ?
N2 W1 S2 89.58(17) . . ?
N2 W1 S3 87.60(18) . . ?
N2 W1 N4 79.4(3) . . ?
N4 W1 S2 164.78(18) . . ?
N4 W1 S3 88.36(19) . . ?
S2 Co3 S6 107.41(9) . . ?
S3 Co3 S6 108.78(9) . . ?
S3 Co3 S2 107.92(8) . . ?
S3 Co3 S5 114.51(10) . . ?
S5 Co3 S6 106.64(9) . . ?
S5 Co3 S2 111.33(9) . . ?
S5 Co4 S2 101.76(8) . . ?
S5 Co4 Cl1 123.99(10) . . ?
S4 Co4 S2 101.72(9) . . ?
S4 Co4 S5 111.34(9) . . ?
S4 Co4 Cl1 115.03(9) . . ?
Cl1 Co4 S2 97.94(8) . . ?
S3 Co2 S6 102.30(8) . . ?
S3 Co2 Cl2 119.53(10) . . ?
S1 Co2 S6 102.85(9) . . ?
S1 Co2 S3 109.64(9) . . ?
S1 Co2 Cl2 121.28(10) . . ?
Cl2 Co2 S6 96.33(9) . . ?
O4 Co5 O4 180.0 . 2_567 ?
O4 Co5 O5 91.1(3) . . ?
O4 Co5 O5 91.1(3) 2_567 2_567 ?
O4 Co5 O5 88.9(3) . 2_567 ?
O4 Co5 O5 88.9(3) 2_567 . ?
O4 Co5 O3 86.4(3) . . ?
O4 Co5 O3 86.4(3) 2_567 2_567 ?
O4 Co5 O3 93.6(3) . 2_567 ?
O4 Co5 O3 93.6(3) 2_567 . ?
O5 Co5 O5 180.0 2_567 . ?
O5 Co5 O3 88.9(3) . . ?
O5 Co5 O3 88.9(3) 2_567 2_567 ?
O5 Co5 O3 91.1(3) 2_567 . ?
O5 Co5 O3 91.1(3) . 2_567 ?
O3 Co5 O3 180.0 . 2_567 ?
S6 Co1 S2 105.34(9) . . ?
S6 Co1 S4 111.61(9) . . ?
S4 Co1 S2 107.05(10) . . ?
O2 Co1 S6 120.0(2) . . ?
O2 Co1 S2 102.64(19) . . ?
O2 Co1 S4 109.0(2) . . ?
Co1A Co1 S6 76.7(3) . . ?
Co1A Co1 S2 61.5(3) . . ?
Co1A Co1 S4 168.0(3) . . ?
Co1A Co1 O2 72.1(3) . . ?
W2 S6 Co2 136.94(10) . . ?
W2 S6 Co1A 110.32(19) . . ?
Co3 S6 W2 72.18(7) . . ?
Co3 S6 Co2 67.37(7) . . ?
Co3 S6 Co1A 67.6(2) . . ?
Co1 S6 W2 70.87(7) . . ?
Co1 S6 Co3 70.39(8) . . ?
Co1 S6 Co2 107.48(9) . . ?
Co1 S6 Co1A 43.16(19) . . ?
Co1A S6 Co2 66.9(2) . . ?
W1 S2 Co4 136.47(9) . . ?
W1 S2 Co1 111.10(8) . . ?
Co3 S2 W1 72.53(6) . . ?
Co3 S2 Co4 66.75(7) . . ?
Co3 S2 Co1 67.43(7) . . ?
Co1 S2 Co4 66.56(7) . . ?
Co1A S2 W1 72.2(2) . . ?
Co1A S2 Co3 73.2(2) . . ?
Co1A S2 Co4 108.7(2) . . ?
Co1A S2 Co1 44.0(2) . . ?
Co3 S3 W1 73.01(7) . . ?
Co2 S3 W1 71.62(7) . . ?
Co2 S3 Co3 73.49(8) . . ?
Co3 S5 W2 73.34(7) . . ?
Co4 S5 W2 71.39(7) . . ?
Co4 S5 Co3 73.23(8) . . ?
Co4 S4 W2 71.69(7) . . ?
Co1 S4 W2 71.31(7) . . ?
Co1 S4 Co4 76.25(8) . . ?
Co2 S1 W1 73.35(8) . . ?
Co1A S1 W1 74.6(2) . . ?
Co1A S1 Co2 78.1(2) . . ?
Co1 O2 Co1A 49.0(3) . . ?
C32 O2 Co1 123.1(6) . . ?
C32 O2 Co1A 136.4(6) . . ?
N5 N6 W1 121.5(5) . . ?
C14 N6 W1 133.0(6) . . ?
C14 N6 N5 105.5(7) . . ?
N10 N9 W2 119.3(5) . . ?
C22 N9 W2 132.9(6) . . ?
C22 N9 N10 105.4(7) . . ?
N6 N5 B1 120.3(7) . . ?
C12 N5 N6 109.8(7) . . ?
C12 N5 B1 129.5(7) . . ?
C39 O4 Co5 129.9(7) . . ?
N8 N7 W2 118.7(5) . . ?
C17 N7 W2 134.5(5) . . ?
C17 N7 N8 106.6(6) . . ?
N12 N11 W2 119.8(5) . . ?
C27 N11 W2 134.4(5) . . ?
C27 N11 N12 105.1(6) . . ?
C40 O5 Co5 108.6(11) . . ?
C41 O5 Co5 162.6(11) . . ?
N9 N10 B2 120.4(7) . . ?
C24 N10 N9 110.3(7) . . ?
C24 N10 B2 129.1(7) . . ?
N1 N2 W1 120.2(5) . . ?
C4 N2 W1 134.7(6) . . ?
C4 N2 N1 105.0(7) . . ?
C36 O3 Co5 122.4(7) . . ?
N7 N8 B2 120.7(6) . . ?
C19 N8 N7 109.1(7) . . ?
C19 N8 B2 129.7(7) . . ?
N11 N12 B2 120.3(6) . . ?
C29 N12 N11 110.1(7) . . ?
C29 N12 B2 128.7(7) . . ?
C40 N14 C43 125.2(15) . . ?
C40 N14 C45 118.5(15) . . ?
C41 N14 C46 121.6(14) . . ?
C41 N14 C44 118.9(15) . . ?
C44 N14 C46 119.0(14) . . ?
C43 N14 C45 115.4(14) . . ?
C38 N16 C37 117.7(8) . . ?
C39 N16 C38 121.7(8) . . ?
C39 N16 C37 120.7(8) . . ?
C32 N17 C31 123.6(8) . . ?
C32 N17 C33 120.3(8) . . ?
C33 N17 C31 115.7(8) . . ?
N4 N3 B1 120.5(7) . . ?
C7 N3 N4 110.3(8) . . ?
C7 N3 B1 129.1(8) . . ?
N2 N1 B1 120.2(7) . . ?
C2 N1 N2 110.3(7) . . ?
C2 N1 B1 129.3(7) . . ?
N7 C17 C16 125.7(7) . . ?
N7 C17 C18 109.7(7) . . ?
C18 C17 C16 124.5(8) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 N4 W1 120.4(5) . . ?
C9 N4 W1 132.9(6) . . ?
C9 N4 N3 106.7(7) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
N2 C4 C5 123.7(8) . . ?
N2 C4 C3 110.6(8) . . ?
C3 C4 C5 125.5(8) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
O2 C32 N17 124.2(9) . . ?
O2 C32 H32 117.9 . . ?
N17 C32 H32 117.9 . . ?
C17 C18 H18 126.8 . . ?
C19 C18 C17 106.4(8) . . ?
C19 C18 H18 126.8 . . ?
C36 N15 C35 122.3(10) . . ?
C36 N15 C34 120.2(10) . . ?
C35 N15 C34 117.0(10) . . ?
Co1 Co1A S6 60.2(2) . . ?
Co1 Co1A S2 74.5(3) . . ?
Co1 Co1A S1 165.6(5) . . ?
Co1 Co1A O2 58.9(3) . . ?
S2 Co1A S6 103.5(3) . . ?
S1 Co1A S6 105.6(3) . . ?
S1 Co1A S2 109.4(4) . . ?
S1 Co1A O2 130.8(4) . . ?
O2 Co1A S6 101.6(4) . . ?
O2 Co1A S2 102.9(4) . . ?
C27 C28 H28 126.5 . . ?
C27 C28 C29 106.9(8) . . ?
C29 C28 H28 126.5 . . ?
N9 C22 C23 110.7(8) . . ?
N9 C22 C21 124.6(8) . . ?
C23 C22 C21 124.5(9) . . ?
N11 C27 C26 124.2(7) . . ?
N11 C27 C28 110.5(8) . . ?
C28 C27 C26 125.3(8) . . ?
C22 C23 H23 127.3 . . ?
C24 C23 C22 105.4(9) . . ?
C24 C23 H23 127.3 . . ?
C4 C3 H3 126.6 . . ?
C4 C3 C2 106.9(9) . . ?
C2 C3 H3 126.6 . . ?
N6 C14 C15 124.7(8) . . ?
N6 C14 C13 109.8(8) . . ?
C13 C14 C15 125.5(9) . . ?
N8 C19 C18 108.2(7) . . ?
N8 C19 C20 122.2(8) . . ?
C18 C19 C20 129.6(8) . . ?
N16 C38 H38A 109.5 . . ?
N16 C38 H38B 109.5 . . ?
N16 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N10 C24 C23 108.2(8) . . ?
N10 C24 C25 122.1(8) . . ?
C23 C24 C25 129.8(9) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C2 C3 107.2(8) . . ?
N1 C2 C1 123.0(9) . . ?
C3 C2 C1 129.8(9) . . ?
N5 C12 C13 109.5(8) . . ?
N5 C12 C11 123.1(9) . . ?
C13 C12 C11 127.3(9) . . ?
N12 C29 C28 107.4(7) . . ?
N12 C29 C30 123.2(8) . . ?
C28 C29 C30 129.5(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C13 H13 127.3 . . ?
C12 C13 C14 105.3(9) . . ?
C12 C13 H13 127.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
O4 C39 N16 124.1(9) . . ?
O4 C39 H39 117.9 . . ?
N16 C39 H39 117.9 . . ?
N5 B1 H1 109.3 . . ?
N3 B1 N5 109.8(8) . . ?
N3 B1 H1 109.3 . . ?
N1 B1 N5 109.6(7) . . ?
N1 B1 N3 109.5(7) . . ?
N1 B1 H1 109.3 . . ?
N4 C9 C10 125.4(8) . . ?
N4 C9 C8 108.7(8) . . ?
C8 C9 C10 125.8(8) . . ?
N16 C37 H37A 109.5 . . ?
N16 C37 H37B 109.5 . . ?
N16 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C36 N15 124.3(11) . . ?
O3 C36 H36 117.8 . . ?
N15 C36 H36 117.8 . . ?
N10 B2 N8 108.1(7) . . ?
N10 B2 N12 110.9(7) . . ?
N10 B2 H2 109.7 . . ?
N8 B2 H2 109.7 . . ?
N12 B2 N8 108.7(7) . . ?
N12 B2 H2 109.7 . . ?
N17 C31 H31A 109.5 . . ?
N17 C31 H31B 109.5 . . ?
N17 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N17 C33 H33A 109.5 . . ?
N17 C33 H33B 109.5 . . ?
N17 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C52 O1 C51 114.7(16) . . ?
N15 C35 H35A 109.5 . . ?
N15 C35 H35B 109.5 . . ?
N15 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C48 N13 C49 119.3(15) . . ?
C47 N13 C49 121.5(15) . . ?
C47 N13 C48 119.1(17) . . ?
C9 C8 H8 126.5 . . ?
C7 C8 C9 107.1(9) . . ?
C7 C8 H8 126.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C7 C8 107.2(8) . . ?
N3 C7 C6 124.4(9) . . ?
C8 C7 C6 128.4(9) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
O5 C40 N14 121.6(19) . . ?
O5 C40 H40 119.2 . . ?
N14 C40 H40 119.2 . . ?
N13 C49 H49A 109.5 . . ?
N13 C49 H49B 109.5 . . ?
N13 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N15 C34 H34A 109.5 . . ?
N15 C34 H34B 109.5 . . ?
N15 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N14 C46 H46A 109.5 . . ?
N14 C46 H46B 109.5 . . ?
N14 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C51 C50 108.3(15) . . ?
O1 C51 H51A 110.0 . . ?
O1 C51 H51B 110.0 . . ?
C50 C51 H51A 110.0 . . ?
C50 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
O5 C41 N14 119.6(18) . . ?
O5 C41 H41 120.2 . . ?
N14 C41 H41 120.2 . . ?
N13 C48 H48A 109.5 . . ?
N13 C48 H48B 109.5 . . ?
N13 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N14 C44 H44A 109.5 . . ?
N14 C44 H44B 109.5 . . ?
N14 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1 C52 H52A 109.7 . . ?
O1 C52 H52B 109.7 . . ?
O1 C52 C53 109.9(18) . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
N14 C43 H43A 109.5 . . ?
N14 C43 H43B 109.5 . . ?
N14 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N14 C45 H45A 109.5 . . ?
N14 C45 H45B 109.5 . . ?
N14 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C52 C53 H53A 105.6 . . ?
C52 C53 H53B 112.0 . . ?
C52 C53 H53C 110.8 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.4 . . ?
H53B C53 H53C 109.5 . . ?
N13 C47 H47 119.6 . . ?
O6 C47 N13 121(2) . . ?
O6 C47 H47 119.6 . . ?

_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 -0.500 0.000 0.000 363.2 80.6 ?
2 0.167 0.356 0.435 7.2 0.0 ?
3 0.833 0.644 0.565 7.2 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
