# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_FO7427_1
_database_code_depnum_ccdc_archive 'CCDC 2247543'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2023-03-09 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 Co N6 O2 S2'
_chemical_formula_sum            'C36 H36 Co N6 O2 S2'
_chemical_formula_weight         707.76

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.2378(6)
_cell_length_b                   11.4015(5)
_cell_length_c                   21.3970(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.190(2)
_cell_angle_gamma                90
_cell_volume                     3227.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    28598
_cell_measurement_theta_min      1.539
_cell_measurement_theta_max      27.475

_exptl_crystal_description       prism
_exptl_crystal_colour            vine-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             1476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    0.706
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6105
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28598
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.539
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7367
_reflns_number_gt                5543
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+8.9179P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7367
_refine_ls_number_parameters     428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.76928(4) 0.44994(4) 0.41358(2) 0.02251(14) Uani 1 1 d . . . . .
S1 S 0.94838(8) 0.28780(8) 0.58156(4) 0.0246(2) Uani 1 1 d . . . . .
S2 S 0.56946(8) 0.77546(9) 0.44067(5) 0.0296(2) Uani 1 1 d . . . . .
O1 O 0.8556(2) 0.4950(2) 0.34762(12) 0.0275(6) Uani 1 1 d . . . . .
O2 O 0.6867(2) 0.3247(2) 0.38004(12) 0.0261(6) Uani 1 1 d . . . . .
N1 N 0.8811(2) 0.3947(3) 0.47128(13) 0.0219(7) Uani 1 1 d . . . . .
N2 N 0.7665(3) 0.3620(3) 0.54969(14) 0.0240(7) Uani 1 1 d . . . . .
N3 N 1.1393(3) 0.4773(3) 0.21966(15) 0.0287(8) Uani 1 1 d . . . . .
N4 N 0.6521(2) 0.5533(3) 0.43222(13) 0.0210(7) Uani 1 1 d . . . . .
N5 N 0.7580(3) 0.7094(3) 0.46393(14) 0.0254(7) Uani 1 1 d . . . . .
N6 N 0.4049(3) 0.0750(3) 0.35033(15) 0.0264(7) Uani 1 1 d . . . . .
C1 C 0.9501(3) 0.4692(3) 0.34318(17) 0.0225(8) Uani 1 1 d . . . . .
C2 C 0.9966(3) 0.4892(3) 0.28627(17) 0.0242(8) Uani 1 1 d . . . . .
H2 H 0.956885 0.521053 0.252492 0.029 Uiso 1 1 calc R U . . .
C3 C 1.0978(3) 0.4648(3) 0.27669(17) 0.0253(9) Uani 1 1 d . . . . .
C4 C 1.1591(3) 0.4230(3) 0.32905(18) 0.0268(9) Uani 1 1 d . . . . .
H4 H 1.229472 0.410258 0.324930 0.032 Uiso 1 1 calc R U . . .
C5 C 1.1154(3) 0.4020(3) 0.38459(18) 0.0256(9) Uani 1 1 d . . . . .
H5 H 1.156988 0.373900 0.418528 0.031 Uiso 1 1 calc R U . . .
C6 C 1.0113(3) 0.4196(3) 0.39447(17) 0.0217(8) Uani 1 1 d . . . . .
C7 C 0.9755(3) 0.3891(3) 0.45291(17) 0.0241(8) Uani 1 1 d . . . . .
H7 H 1.024459 0.361143 0.482932 0.029 Uiso 1 1 calc R U . . .
C8 C 0.8572(3) 0.3540(3) 0.52995(16) 0.0212(8) Uani 1 1 d . . . . .
C9 C 0.8539(3) 0.2729(3) 0.63523(17) 0.0231(8) Uani 1 1 d . . . . .
C10 C 0.8616(3) 0.2292(3) 0.69604(18) 0.0285(9) Uani 1 1 d . . . . .
H10 H 0.924223 0.200411 0.712917 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7765(4) 0.2287(3) 0.73116(18) 0.0319(10) Uani 1 1 d . . . . .
H11 H 0.780330 0.198600 0.772586 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6860(3) 0.2715(3) 0.70673(18) 0.0303(9) Uani 1 1 d . . . . .
H12 H 0.628159 0.270481 0.731714 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6775(3) 0.3159(3) 0.64652(18) 0.0275(9) Uani 1 1 d . . . . .
H13 H 0.614607 0.345250 0.630337 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7622(3) 0.3171(3) 0.61004(17) 0.0241(9) Uani 1 1 d . . . . .
C15 C 1.2460(3) 0.4555(4) 0.2092(2) 0.0365(10) Uani 1 1 d . . . . .
H15A H 1.286891 0.484274 0.245733 0.044 Uiso 1 1 calc R U . . .
H15B H 1.266061 0.500599 0.172123 0.044 Uiso 1 1 calc R U . . .
C16 C 1.2697(4) 0.3262(4) 0.1990(2) 0.0522(14) Uani 1 1 d . . . . .
H16A H 1.226903 0.295919 0.164207 0.078 Uiso 1 1 calc R U . . .
H16B H 1.256337 0.281993 0.237068 0.078 Uiso 1 1 calc R U . . .
H16C H 1.340942 0.317500 0.189066 0.078 Uiso 1 1 calc R U . . .
C17 C 1.0765(3) 0.5010(4) 0.16332(18) 0.0324(10) Uani 1 1 d . . . . .
H17A H 1.008289 0.467773 0.168907 0.039 Uiso 1 1 calc R U . . .
H17B H 1.106050 0.460215 0.127481 0.039 Uiso 1 1 calc R U . . .
C18 C 1.0661(4) 0.6297(4) 0.1479(2) 0.0365(10) Uani 1 1 d . . . . .
H18A H 1.133021 0.662741 0.140696 0.055 Uiso 1 1 calc R U . . .
H18B H 1.036047 0.670707 0.182919 0.055 Uiso 1 1 calc R U . . .
H18C H 1.022614 0.639256 0.110186 0.055 Uiso 1 1 calc R U . . .
C19 C 0.5900(3) 0.3120(3) 0.38330(16) 0.0214(8) Uani 1 1 d . . . . .
C20 C 0.5460(3) 0.2084(3) 0.36053(16) 0.0219(8) Uani 1 1 d . . . . .
H20 H 0.587308 0.153523 0.339957 0.026 Uiso 1 1 calc R U . . .
C21 C 0.4442(3) 0.1823(3) 0.36672(16) 0.0224(8) Uani 1 1 d . . . . .
C22 C 0.3807(3) 0.2705(3) 0.39287(17) 0.0238(8) Uani 1 1 d . . . . .
H22 H 0.310581 0.255761 0.396846 0.029 Uiso 1 1 calc R U . . .
C23 C 0.4204(3) 0.3745(3) 0.41184(16) 0.0206(8) Uani 1 1 d . . . . .
H23 H 0.376286 0.432175 0.427611 0.025 Uiso 1 1 calc R U . . .
C24 C 0.5251(3) 0.4017(3) 0.40933(15) 0.0211(8) Uani 1 1 d . . . . .
C25 C 0.5582(3) 0.5123(3) 0.42947(16) 0.0215(8) Uani 1 1 d . . . . .
H25 H 0.507387 0.564466 0.442795 0.026 Uiso 1 1 calc R U . . .
C26 C 0.6678(3) 0.6699(3) 0.44741(16) 0.0220(8) Uani 1 1 d . . . . .
C27 C 0.6575(3) 0.8832(3) 0.46183(17) 0.0294(9) Uani 1 1 d . . . . .
C28 C 0.6418(4) 1.0027(4) 0.4671(2) 0.0390(11) Uani 1 1 d . . . . .
H28 H 0.576725 1.036410 0.460134 0.047 Uiso 1 1 calc R U . . .
C29 C 0.7265(4) 1.0717(4) 0.48314(19) 0.0426(12) Uani 1 1 d . . . . .
H29 H 0.719206 1.154466 0.485596 0.051 Uiso 1 1 calc R U . . .
C30 C 0.8202(4) 1.0221(4) 0.4955(2) 0.0387(11) Uani 1 1 d . . . . .
H30 H 0.875581 1.070960 0.507791 0.046 Uiso 1 1 calc R U . . .
C31 C 0.8352(3) 0.9013(4) 0.49012(18) 0.0328(10) Uani 1 1 d . . . . .
H31 H 0.900247 0.868074 0.498096 0.039 Uiso 1 1 calc R U . . .
C32 C 0.7532(3) 0.8307(3) 0.47292(17) 0.0275(9) Uani 1 1 d . . . . .
C33 C 0.3027(3) 0.0400(4) 0.36643(19) 0.0294(9) Uani 1 1 d . . . . .
H33A H 0.288044 0.073451 0.407812 0.035 Uiso 1 1 calc R U . . .
H33B H 0.300608 -0.046480 0.370281 0.035 Uiso 1 1 calc R U . . .
C34 C 0.2220(4) 0.0774(4) 0.3206(2) 0.0402(11) Uani 1 1 d . . . . .
H34A H 0.220253 0.163239 0.318454 0.060 Uiso 1 1 calc R U . . .
H34B H 0.156565 0.048193 0.333847 0.060 Uiso 1 1 calc R U . . .
H34C H 0.235961 0.045467 0.279311 0.060 Uiso 1 1 calc R U . . .
C35 C 0.4643(3) -0.0096(4) 0.31616(19) 0.0344(10) Uani 1 1 d . . . . .
H35A H 0.438138 -0.089310 0.324112 0.041 Uiso 1 1 calc R U . . .
H35B H 0.535204 -0.006632 0.332603 0.041 Uiso 1 1 calc R U . . .
C36 C 0.4629(4) 0.0111(5) 0.2464(2) 0.0503(13) Uani 1 1 d . . . . .
H36A H 0.511463 -0.041472 0.227257 0.076 Uiso 1 1 calc R U . . .
H36B H 0.481324 0.092730 0.238079 0.076 Uiso 1 1 calc R U . . .
H36C H 0.394934 -0.004517 0.228531 0.076 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.920(3) . ?
Co1 O2 1.920(3) . ?
Co1 N1 1.993(3) . ?
Co1 N4 2.000(3) . ?
S1 C9 1.739(4) . ?
S1 C8 1.773(4) . ?
S2 C27 1.741(4) . ?
S2 C26 1.775(4) . ?
O1 C1 1.291(5) . ?
O2 C19 1.293(5) . ?
N1 C7 1.326(5) . ?
N1 C8 1.386(5) . ?
N2 C8 1.291(5) . ?
N2 C14 1.392(5) . ?
N3 C3 1.365(5) . ?
N3 C15 1.460(5) . ?
N3 C17 1.463(5) . ?
N4 C25 1.326(5) . ?
N4 C26 1.383(5) . ?
N5 C26 1.312(5) . ?
N5 C32 1.398(5) . ?
N6 C21 1.370(5) . ?
N6 C35 1.458(5) . ?
N6 C33 1.464(5) . ?
C1 C2 1.404(5) . ?
C1 C6 1.454(5) . ?
C2 C3 1.390(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.440(5) . ?
C4 C5 1.363(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.416(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(5) . ?
C7 H7 0.9500 . ?
C9 C10 1.393(5) . ?
C9 C14 1.402(5) . ?
C10 C11 1.377(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(6) . ?
C13 H13 0.9500 . ?
C15 C16 1.525(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.510(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.396(5) . ?
C19 C24 1.460(5) . ?
C20 C21 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.438(5) . ?
C22 C23 1.353(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.423(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(5) . ?
C25 H25 0.9500 . ?
C27 C28 1.383(6) . ?
C27 C32 1.413(6) . ?
C28 C29 1.401(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.396(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(5) . ?
C31 H31 0.9500 . ?
C33 C34 1.484(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.511(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 105.69(12) . . ?
O1 Co1 N1 95.21(12) . . ?
O2 Co1 N1 113.29(12) . . ?
O1 Co1 N4 118.51(12) . . ?
O2 Co1 N4 94.45(12) . . ?
N1 Co1 N4 128.75(12) . . ?
C9 S1 C8 87.88(18) . . ?
C27 S2 C26 88.62(19) . . ?
C1 O1 Co1 126.8(2) . . ?
C19 O2 Co1 127.9(2) . . ?
C7 N1 C8 120.1(3) . . ?
C7 N1 Co1 121.2(2) . . ?
C8 N1 Co1 118.5(3) . . ?
C8 N2 C14 110.4(3) . . ?
C3 N3 C15 123.0(3) . . ?
C3 N3 C17 121.3(3) . . ?
C15 N3 C17 115.3(3) . . ?
C25 N4 C26 118.8(3) . . ?
C25 N4 Co1 121.1(2) . . ?
C26 N4 Co1 120.1(3) . . ?
C26 N5 C32 109.3(3) . . ?
C21 N6 C35 120.8(3) . . ?
C21 N6 C33 121.9(3) . . ?
C35 N6 C33 117.3(3) . . ?
O1 C1 C2 119.0(3) . . ?
O1 C1 C6 123.1(3) . . ?
C2 C1 C6 117.8(4) . . ?
C3 C2 C1 123.5(3) . . ?
C3 C2 H2 118.2 . . ?
C1 C2 H2 118.2 . . ?
N3 C3 C2 122.3(4) . . ?
N3 C3 C4 119.7(4) . . ?
C2 C3 C4 118.0(4) . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 123.6(4) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C7 C6 C5 117.6(3) . . ?
C7 C6 C1 125.0(4) . . ?
C5 C6 C1 117.4(3) . . ?
N1 C7 C6 127.5(4) . . ?
N1 C7 H7 116.2 . . ?
C6 C7 H7 116.2 . . ?
N2 C8 N1 121.3(3) . . ?
N2 C8 S1 116.5(3) . . ?
N1 C8 S1 122.2(3) . . ?
C10 C9 C14 121.3(4) . . ?
C10 C9 S1 128.5(3) . . ?
C14 C9 S1 110.2(3) . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 121.4(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 N2 125.9(4) . . ?
C13 C14 C9 119.0(3) . . ?
N2 C14 C9 115.1(4) . . ?
N3 C15 C16 113.1(4) . . ?
N3 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N3 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 113.7(3) . . ?
N3 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
N3 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 C20 118.5(3) . . ?
O2 C19 C24 122.7(3) . . ?
C20 C19 C24 118.8(3) . . ?
C21 C20 C19 122.7(4) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
N6 C21 C20 121.8(3) . . ?
N6 C21 C22 120.2(3) . . ?
C20 C21 C22 118.0(3) . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 123.2(3) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C25 C24 C23 118.7(4) . . ?
C25 C24 C19 124.5(4) . . ?
C23 C24 C19 116.7(3) . . ?
N4 C25 C24 127.9(4) . . ?
N4 C25 H25 116.1 . . ?
C24 C25 H25 116.1 . . ?
N5 C26 N4 121.4(3) . . ?
N5 C26 S2 116.5(3) . . ?
N4 C26 S2 122.0(3) . . ?
C28 C27 C32 122.7(4) . . ?
C28 C27 S2 128.0(4) . . ?
C32 C27 S2 109.4(3) . . ?
C27 C28 C29 116.9(5) . . ?
C27 C28 H28 121.6 . . ?
C29 C28 H28 121.6 . . ?
C30 C29 C28 121.4(4) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 121.2(4) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 118.7(4) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 N5 124.7(4) . . ?
C31 C32 C27 119.0(4) . . ?
N5 C32 C27 116.2(4) . . ?
N6 C33 C34 114.5(4) . . ?
N6 C33 H33A 108.6 . . ?
C34 C33 H33A 108.6 . . ?
N6 C33 H33B 108.6 . . ?
C34 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C36 113.9(4) . . ?
N6 C35 H35A 108.8 . . ?
C36 C35 H35A 108.8 . . ?
N6 C35 H35B 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         0.475
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_FO7432_2
_database_code_depnum_ccdc_archive 'CCDC 2247544'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2023-03-09 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H40 Co N6 O2 S2'
_chemical_formula_sum            'C38 H40 Co N6 O2 S2'
_chemical_formula_weight         735.81

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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                   19.3224(3)
_cell_length_b                   14.9633(4)
_cell_length_c                   13.2176(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.407(1)
_cell_angle_gamma                90
_cell_volume                     3746.08(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    24526
_cell_measurement_theta_min      2.150
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             1540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    0.611
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6918
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24526
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.150
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4296
_reflns_number_gt                3830
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+15.3678P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4296
_refine_ls_number_parameters     254
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.37440(3) 0.750000 0.01884(13) Uani 1 2 d S T P . .
O1 O 0.44083(9) 0.30196(12) 0.64870(12) 0.0216(4) Uani 1 1 d . . . . .
N1 N 0.54952(9) 0.43350(13) 0.64970(14) 0.0153(4) Uani 1 1 d . . . . .
N3 N 0.35175(12) 0.15720(15) 0.33192(17) 0.0254(5) Uani 1 1 d . . . . .
C1 C 0.44240(12) 0.29475(15) 0.55187(18) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.39802(13) 0.23221(16) 0.49302(18) 0.0211(5) Uani 1 1 d . . . . .
H2 H 0.368379 0.196794 0.526322 0.025 Uiso 1 1 calc R U . . .
C3 C 0.39509(12) 0.21910(16) 0.38668(19) 0.0206(5) Uani 1 1 d . . . . .
C4 C 0.44002(12) 0.27386(17) 0.33786(18) 0.0213(5) Uani 1 1 d . . . . .
H4 H 0.439058 0.267419 0.266089 0.026 Uiso 1 1 calc R U . . .
C5 C 0.48381(12) 0.33469(16) 0.39350(18) 0.0198(5) Uani 1 1 d . . . . .
H5 H 0.513085 0.369659 0.359077 0.024 Uiso 1 1 calc R U . . .
C6 C 0.48797(11) 0.34862(15) 0.50123(17) 0.0163(4) Uani 1 1 d . . . . .
C7 C 0.53667(11) 0.41151(15) 0.55058(18) 0.0168(4) Uani 1 1 d . . . . .
H7 H 0.563563 0.441892 0.508382 0.020 Uiso 1 1 calc R U . . .
C8 C 0.60443(12) 0.49065(16) 0.68865(18) 0.0177(5) Uani 1 1 d . . . . .
S1 S 0.66705(4) 0.52762(5) 0.61696(6) 0.0195(2) Uani 0.889(3) 1 d . . P A 1
N2 N 0.6141(2) 0.5217(3) 0.7837(3) 0.0198(8) Uani 0.889(3) 1 d . . P A 1
C9 C 0.71066(14) 0.5849(2) 0.7251(2) 0.0197(6) Uani 0.889(3) 1 d D . P A 1
C10 C 0.67426(15) 0.5727(2) 0.8065(2) 0.0183(6) Uani 0.889(3) 1 d D . P A 1
C11 C 0.70194(16) 0.6109(2) 0.9022(2) 0.0258(6) Uani 0.889(3) 1 d D . P A 1
H11 H 0.677937 0.604929 0.958042 0.031 Uiso 0.889(3) 1 calc R U P A 1
C12 C 0.76493(17) 0.6575(2) 0.9146(2) 0.0298(7) Uani 0.889(3) 1 d D . P A 1
H12 H 0.784267 0.682100 0.980439 0.036 Uiso 0.889(3) 1 calc R U P A 1
C13 C 0.8014(4) 0.6699(7) 0.8336(5) 0.0287(13) Uani 0.889(3) 1 d D . P A 1
C14 C 0.77322(16) 0.6331(2) 0.7379(2) 0.0255(6) Uani 0.889(3) 1 d D . P A 1
H14 H 0.796548 0.640873 0.681676 0.031 Uiso 0.889(3) 1 calc R U P A 1
C15 C 0.8701(2) 0.7207(3) 0.8518(3) 0.0498(11) Uani 0.889(3) 1 d . . P A 1
H15A H 0.890632 0.717732 0.789810 0.075 Uiso 0.889(3) 1 calc R U P A 1
H15B H 0.902892 0.694062 0.910114 0.075 Uiso 0.889(3) 1 calc R U P A 1
H15C H 0.861428 0.783224 0.867455 0.075 Uiso 0.889(3) 1 calc R U P A 1
S1A S 0.6158(7) 0.5199(9) 0.8089(8) 0.0195(2) Uani 0.111(3) 1 d . . P A 2
N2A N 0.6547(12) 0.5022(16) 0.6393(17) 0.0198(8) Uani 0.111(3) 1 d . . P A 2
C9A C 0.7061(11) 0.5586(18) 0.6948(18) 0.0197(6) Uani 0.111(3) 1 d D . P A 2
C10A C 0.6935(13) 0.578(2) 0.7925(19) 0.0183(6) Uani 0.111(3) 1 d D . P A 2
C11A C 0.7398(12) 0.6292(16) 0.8665(16) 0.0258(6) Uani 0.111(3) 1 d D . P A 2
H11A H 0.729940 0.641560 0.932761 0.031 Uiso 0.111(3) 1 calc R U P A 2
C12A C 0.801(4) 0.661(7) 0.837(4) 0.0298(7) Uani 0.111(3) 1 d D . P A 2
C13A C 0.8109(12) 0.6453(16) 0.7358(16) 0.0287(13) Uani 0.111(3) 1 d D . P A 2
H13A H 0.849641 0.673269 0.714139 0.034 Uiso 0.111(3) 1 calc R U P A 2
C14A C 0.7669(10) 0.5913(15) 0.6673(16) 0.0255(6) Uani 0.111(3) 1 d D . P A 2
H14A H 0.778045 0.576649 0.602396 0.031 Uiso 0.111(3) 1 calc R U P A 2
C15A C 0.8563(18) 0.725(3) 0.906(3) 0.0498(11) Uani 0.111(3) 1 d . . P A 2
H15D H 0.900038 0.726252 0.878825 0.075 Uiso 0.111(3) 1 calc R U P A 2
H15E H 0.866427 0.703645 0.977202 0.075 Uiso 0.111(3) 1 calc R U P A 2
H15F H 0.836775 0.785886 0.903931 0.075 Uiso 0.111(3) 1 calc R U P A 2
C16 C 0.30844(15) 0.09752(18) 0.3819(2) 0.0305(6) Uani 1 1 d . . . . .
H16A H 0.335012 0.081717 0.451573 0.037 Uiso 1 1 calc R U . . .
H16B H 0.299246 0.041658 0.341365 0.037 Uiso 1 1 calc R U . . .
C17 C 0.23839(16) 0.1395(2) 0.3916(2) 0.0364(7) Uani 1 1 d . . . . .
H17A H 0.211613 0.154710 0.322817 0.055 Uiso 1 1 calc R U . . .
H17B H 0.247155 0.193801 0.433626 0.055 Uiso 1 1 calc R U . . .
H17C H 0.211252 0.096994 0.424644 0.055 Uiso 1 1 calc R U . . .
C18 C 0.34014(15) 0.1502(2) 0.2194(2) 0.0310(6) Uani 1 1 d . . . . .
H18A H 0.346163 0.209943 0.190167 0.037 Uiso 1 1 calc R U . . .
H18B H 0.290931 0.130746 0.192779 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3903(2) 0.0847(3) 0.1829(3) 0.0507(9) Uani 1 1 d . . . . .
H19A H 0.376948 0.077659 0.107820 0.076 Uiso 1 1 calc R U . . .
H19B H 0.387677 0.026724 0.216269 0.076 Uiso 1 1 calc R U . . .
H19C H 0.438702 0.107731 0.200970 0.076 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9156(17) 2_656 ?
Co1 O1 1.9156(17) . ?
Co1 N1 1.9891(18) 2_656 ?
Co1 N1 1.9891(19) . ?
O1 C1 1.291(3) . ?
N1 C7 1.326(3) . ?
N1 C8 1.381(3) . ?
N3 C3 1.358(3) . ?
N3 C18 1.463(3) . ?
N3 C16 1.467(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.451(3) . ?
C2 C3 1.409(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.436(3) . ?
C4 C5 1.356(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.425(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(3) . ?
C7 H7 0.9500 . ?
C8 N2A 1.28(2) . ?
C8 N2 1.318(4) . ?
C8 S1A 1.621(11) . ?
C8 S1 1.767(2) . ?
S1 C9 1.736(3) . ?
N2 C10 1.374(5) . ?
C9 C14 1.389(4) . ?
C9 C10 1.408(4) . ?
C10 C11 1.395(4) . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.406(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(5) . ?
C13 C15 1.507(5) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
S1A C10A 1.79(3) . ?
N2A C9A 1.39(3) . ?
C9A C14A 1.387(17) . ?
C9A C10A 1.391(17) . ?
C10A C11A 1.413(17) . ?
C11A C12A 1.391(19) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.41(2) . ?
C12A C15A 1.60(4) . ?
C13A C14A 1.374(17) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 C17 1.520(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.523(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 111.07(11) 2_656 . ?
O1 Co1 N1 94.88(7) 2_656 2_656 ?
O1 Co1 N1 114.72(7) . 2_656 ?
O1 Co1 N1 114.72(7) 2_656 . ?
O1 Co1 N1 94.88(7) . . ?
N1 Co1 N1 127.21(11) 2_656 . ?
C1 O1 Co1 127.77(15) . . ?
C7 N1 C8 120.14(19) . . ?
C7 N1 Co1 121.84(16) . . ?
C8 N1 Co1 117.54(15) . . ?
C3 N3 C18 123.0(2) . . ?
C3 N3 C16 121.4(2) . . ?
C18 N3 C16 115.3(2) . . ?
O1 C1 C2 118.4(2) . . ?
O1 C1 C6 123.1(2) . . ?
C2 C1 C6 118.5(2) . . ?
C1 C2 C3 123.2(2) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
N3 C3 C2 121.7(2) . . ?
N3 C3 C4 120.9(2) . . ?
C2 C3 C4 117.4(2) . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 123.1(2) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C7 C6 C5 117.7(2) . . ?
C7 C6 C1 124.9(2) . . ?
C5 C6 C1 117.4(2) . . ?
N1 C7 C6 127.3(2) . . ?
N1 C7 H7 116.4 . . ?
C6 C7 H7 116.4 . . ?
N2A C8 N1 119.8(11) . . ?
N2 C8 N1 121.8(3) . . ?
N2A C8 S1A 119.4(11) . . ?
N1 C8 S1A 118.6(5) . . ?
N2 C8 S1 114.7(2) . . ?
N1 C8 S1 123.46(17) . . ?
C9 S1 C8 89.17(12) . . ?
C8 N2 C10 111.0(3) . . ?
C14 C9 C10 121.9(3) . . ?
C14 C9 S1 128.8(2) . . ?
C10 C9 S1 109.3(2) . . ?
N2 C10 C11 125.6(3) . . ?
N2 C10 C9 115.7(3) . . ?
C11 C10 C9 118.7(3) . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 122.5(3) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C14 C13 C12 118.5(4) . . ?
C14 C13 C15 121.3(4) . . ?
C12 C13 C15 120.2(4) . . ?
C13 C14 C9 119.5(3) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 S1A C10A 88.1(9) . . ?
C8 N2A C9A 110.2(18) . . ?
C14A C9A C10A 118.8(18) . . ?
C14A C9A N2A 129(2) . . ?
C10A C9A N2A 112.2(18) . . ?
C9A C10A C11A 123.6(18) . . ?
C9A C10A S1A 108.4(15) . . ?
C11A C10A S1A 127.7(17) . . ?
C12A C11A C10A 116.1(18) . . ?
C12A C11A H11A 122.0 . . ?
C10A C11A H11A 122.0 . . ?
C11A C12A C13A 120(2) . . ?
C11A C12A C15A 124(3) . . ?
C13A C12A C15A 116(2) . . ?
C14A C13A C12A 122(2) . . ?
C14A C13A H13A 118.8 . . ?
C12A C13A H13A 118.8 . . ?
C13A C14A C9A 118.7(17) . . ?
C13A C14A H14A 120.7 . . ?
C9A C14A H14A 120.7 . . ?
C12A C15A H15D 109.5 . . ?
C12A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C12A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N3 C16 C17 112.5(2) . . ?
N3 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C19 112.9(3) . . ?
N3 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
N3 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_refine_diff_density_max         1.416
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.074

