# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_NMB_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 2078154'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-04-14
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[UO2(NCS)5](C4H12N)3'
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 N5 O2 S5 U, 3(C4 H12 N)'
_chemical_formula_sum            'C17 H36 N8 O2 S5 U'
_chemical_formula_weight         782.87

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'
U U -9.6767 9.6646 '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                   16.3772(14)
_cell_length_b                   9.2787(8)
_cell_length_c                   20.3648(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.732(3)
_cell_angle_gamma                90
_cell_volume                     3066.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.227
_cell_measurement_theta_min      2.229

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear intense yellow'
_shelx_estimated_absorpt_T_max   0.654
_shelx_estimated_absorpt_T_min   0.334
_exptl_absorpt_coefficient_mu    5.661
_exptl_absorpt_correction_T_max  0.7185
_exptl_absorpt_correction_T_min  0.6291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            115788
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         2.018
_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5360
_reflns_number_total             6288
_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       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  ?
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT 2014/3 (Sheldrick, 2015)'
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0106P)²+4.2211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0429
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
S5 \\sim S2: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Others
 Sof(S3)=1-FVAR(1)
 Sof(S3A)=FVAR(1)
4.a Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C),
 C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C),
  C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C14(H14A,H14B,
 H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
U1 U 0.75998(2) 0.28890(2) 0.73440(2) 0.01548(4) Uani 1 1 d . . . . .
S4 S 0.71375(6) 0.48145(10) 0.49129(4) 0.0254(2) Uani 1 1 d . . . . .
S1 S 0.97372(5) 0.34678(10) 0.94756(4) 0.0259(2) Uani 1 1 d . . . . .
S5 S 0.85658(8) 0.78257(12) 0.67165(5) 0.0509(3) Uani 1 1 d . U . . .
O2 O 0.83802(13) 0.1999(2) 0.69778(10) 0.0221(5) Uani 1 1 d . . . . .
O1 O 0.68225(13) 0.3783(2) 0.77095(10) 0.0212(5) Uani 1 1 d . . . . .
N6 N 1.02041(15) 0.3910(3) 0.62726(12) 0.0163(6) Uani 1 1 d . . . . .
N7 N 0.74712(16) -0.0283(3) 0.49924(13) 0.0182(6) Uani 1 1 d . . . . .
N8 N 0.51674(17) 0.6233(3) 0.64129(14) 0.0272(7) Uani 1 1 d . . . . .
N2 N 0.74190(17) 0.0747(3) 0.79909(14) 0.0256(7) Uani 1 1 d . . . . .
N4 N 0.71804(16) 0.3965(3) 0.62337(13) 0.0211(6) Uani 1 1 d . . . . .
N3 N 0.64948(18) 0.1439(3) 0.67292(13) 0.0252(6) Uani 1 1 d . . . . .
N1 N 0.85754(17) 0.3108(3) 0.83594(14) 0.0264(7) Uani 1 1 d . . . . .
N5 N 0.82836(17) 0.5188(3) 0.72792(14) 0.0239(6) Uani 1 1 d . . . . .
C7 C 1.0301(2) 0.2346(3) 0.64351(17) 0.0265(8) Uani 1 1 d . . . . .
H7A H 0.990189 0.206609 0.672948 0.040 Uiso 1 1 calc R . . . .
H7B H 1.020510 0.177905 0.602604 0.040 Uiso 1 1 calc R . . . .
H7C H 1.086110 0.216599 0.665665 0.040 Uiso 1 1 calc R . . . .
C12 C 0.81373(19) -0.1279(4) 0.48337(17) 0.0240(8) Uani 1 1 d . . . . .
H12A H 0.857383 -0.071961 0.466765 0.036 Uiso 1 1 calc R . . . .
H12B H 0.836695 -0.180024 0.523512 0.036 Uiso 1 1 calc R . . . .
H12C H 0.790684 -0.197056 0.449463 0.036 Uiso 1 1 calc R . . . .
C1 C 0.9066(2) 0.3253(3) 0.88212(16) 0.0184(7) Uani 1 1 d . . . . .
C9 C 1.08130(19) 0.4339(4) 0.58236(16) 0.0220(7) Uani 1 1 d . . . . .
H9A H 1.074839 0.536635 0.571726 0.033 Uiso 1 1 calc R . . . .
H9B H 1.137289 0.415973 0.604490 0.033 Uiso 1 1 calc R . . . .
H9C H 1.071689 0.377279 0.541429 0.033 Uiso 1 1 calc R . . . .
C5 C 0.8382(2) 0.6296(4) 0.70468(16) 0.0231(7) Uani 1 1 d . . . . .
C4 C 0.71636(19) 0.4318(3) 0.56829(16) 0.0173(7) Uani 1 1 d . . . . .
C8 C 0.93516(19) 0.4185(4) 0.59281(16) 0.0222(7) Uani 1 1 d . . . . .
H8A H 0.928850 0.521206 0.582163 0.033 Uiso 1 1 calc R . . . .
H8B H 0.926033 0.361880 0.551848 0.033 Uiso 1 1 calc R . . . .
H8C H 0.894823 0.390315 0.621881 0.033 Uiso 1 1 calc R . . . .
C6 C 1.0345(2) 0.4788(4) 0.68955(16) 0.0250(8) Uani 1 1 d . . . . .
H6A H 1.028037 0.581291 0.678479 0.038 Uiso 1 1 calc R . . . .
H6B H 0.994372 0.451118 0.718860 0.038 Uiso 1 1 calc R . . . .
H6C H 1.090407 0.461328 0.712015 0.038 Uiso 1 1 calc R . . . .
C11 C 0.7124(2) 0.0515(4) 0.43813(17) 0.0271(8) Uani 1 1 d . . . . .
H11A H 0.756056 0.108334 0.421974 0.041 Uiso 1 1 calc R . . . .
H11B H 0.689953 -0.017399 0.403921 0.041 Uiso 1 1 calc R . . . .
H11C H 0.668430 0.115973 0.448373 0.041 Uiso 1 1 calc R . . . .
C3 C 0.5867(2) 0.1138(3) 0.64384(18) 0.0260(8) Uani 1 1 d . . . . .
C10 C 0.6813(2) -0.1153(4) 0.5244(2) 0.0349(9) Uani 1 1 d . . . . .
H10A H 0.704650 -0.167249 0.564495 0.052 Uiso 1 1 calc R . . . .
H10B H 0.637247 -0.051280 0.534876 0.052 Uiso 1 1 calc R . . . .
H10C H 0.658771 -0.184651 0.490424 0.052 Uiso 1 1 calc R . . . .
C2 C 0.7241(2) -0.0424(4) 0.81242(16) 0.0226(8) Uani 1 1 d . . . . .
C13 C 0.7829(2) 0.0762(4) 0.55113(16) 0.0282(8) Uani 1 1 d . . . . .
H13A H 0.826095 0.132966 0.534242 0.042 Uiso 1 1 calc R . . . .
H13B H 0.739532 0.140798 0.562350 0.042 Uiso 1 1 calc R . . . .
H13C H 0.806692 0.023401 0.590830 0.042 Uiso 1 1 calc R . . . .
C15 C 0.5126(2) 0.6590(4) 0.56945(18) 0.0350(9) Uani 1 1 d . . . . .
H15A H 0.460842 0.622501 0.545494 0.052 Uiso 1 1 calc R . . . .
H15B H 0.515160 0.763744 0.564034 0.052 Uiso 1 1 calc R . . . .
H15C H 0.559177 0.614058 0.551660 0.052 Uiso 1 1 calc R . . . .
C16 C 0.4451(2) 0.6930(5) 0.6673(2) 0.0455(11) Uani 1 1 d . . . . .
H16A H 0.393621 0.654727 0.643707 0.068 Uiso 1 1 calc R . . . .
H16B H 0.447722 0.672525 0.714760 0.068 Uiso 1 1 calc R . . . .
H16C H 0.447244 0.797440 0.660523 0.068 Uiso 1 1 calc R . . . .
C17 C 0.5960(2) 0.6799(4) 0.6765(2) 0.0465(12) Uani 1 1 d . . . . .
H17A H 0.599707 0.657358 0.723822 0.070 Uiso 1 1 calc R . . . .
H17B H 0.642122 0.634858 0.658212 0.070 Uiso 1 1 calc R . . . .
H17C H 0.598105 0.784544 0.670586 0.070 Uiso 1 1 calc R . . . .
C14 C 0.5130(2) 0.4634(4) 0.6487(2) 0.0485(12) Uani 1 1 d . . . . .
H14A H 0.460745 0.427498 0.625410 0.073 Uiso 1 1 calc R . . . .
H14B H 0.558932 0.419071 0.629818 0.073 Uiso 1 1 calc R . . . .
H14C H 0.516995 0.438703 0.695839 0.073 Uiso 1 1 calc R . . . .
S3A S 0.5043(6) 0.0802(11) 0.5855(8) 0.037(2) Uani 0.42(5) 1 d . . P A 1
S3 S 0.4961(4) 0.0657(8) 0.6144(17) 0.062(5) Uani 0.58(5) 1 d . . P A 2
S2 S 0.69862(7) -0.20349(11) 0.83185(5) 0.0379(2) Uani 1 1 d . 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
U1 O2 1.768(2) . ?
U1 O1 1.765(2) . ?
U1 N2 2.424(3) . ?
U1 N4 2.482(3) . ?
U1 N3 2.458(3) . ?
U1 N1 2.446(3) . ?
U1 N5 2.421(3) . ?
S4 C4 1.629(3) . ?
S1 C1 1.622(3) . ?
S5 C5 1.616(4) . ?
N6 C7 1.492(4) . ?
N6 C9 1.495(4) . ?
N6 C8 1.498(4) . ?
N6 C6 1.499(4) . ?
N7 C12 1.498(4) . ?
N7 C11 1.493(4) . ?
N7 C10 1.492(4) . ?
N7 C13 1.495(4) . ?
N8 C15 1.493(4) . ?
N8 C16 1.497(4) . ?
N8 C17 1.491(4) . ?
N8 C14 1.493(5) . ?
N2 C2 1.167(4) . ?
N4 C4 1.165(4) . ?
N3 C3 1.149(4) . ?
N1 C1 1.160(4) . ?
N5 C5 1.152(4) . ?
C3 S3A 1.702(8) . ?
C3 S3 1.588(6) . ?
C2 S2 1.615(4) . ?

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
O2 U1 N2 89.69(10) . . ?
O2 U1 N4 86.03(9) . . ?
O2 U1 N3 93.10(10) . . ?
O2 U1 N1 88.18(10) . . ?
O2 U1 N5 91.29(10) . . ?
O1 U1 O2 179.81(11) . . ?
O1 U1 N2 90.47(10) . . ?
O1 U1 N4 93.92(9) . . ?
O1 U1 N3 87.06(10) . . ?
O1 U1 N1 91.76(10) . . ?
O1 U1 N5 88.52(10) . . ?
N2 U1 N4 141.77(9) . . ?
N2 U1 N3 72.11(9) . . ?
N2 U1 N1 73.87(9) . . ?
N3 U1 N4 70.23(9) . . ?
N1 U1 N4 143.70(9) . . ?
N1 U1 N3 145.95(9) . . ?
N5 U1 N2 147.46(9) . . ?
N5 U1 N4 70.69(9) . . ?
N5 U1 N3 140.24(9) . . ?
N5 U1 N1 73.65(9) . . ?
C7 N6 C9 109.6(2) . . ?
C7 N6 C8 109.6(3) . . ?
C7 N6 C6 109.9(2) . . ?
C9 N6 C8 108.9(2) . . ?
C9 N6 C6 109.5(2) . . ?
C8 N6 C6 109.4(2) . . ?
C11 N7 C12 109.4(3) . . ?
C11 N7 C13 109.7(3) . . ?
C10 N7 C12 108.7(3) . . ?
C10 N7 C11 110.1(3) . . ?
C10 N7 C13 110.0(3) . . ?
C13 N7 C12 109.0(2) . . ?
C15 N8 C16 108.5(3) . . ?
C15 N8 C14 108.8(3) . . ?
C17 N8 C15 108.4(3) . . ?
C17 N8 C16 110.5(3) . . ?
C17 N8 C14 110.2(3) . . ?
C14 N8 C16 110.4(3) . . ?
C2 N2 U1 160.5(3) . . ?
C4 N4 U1 163.3(2) . . ?
C3 N3 U1 160.3(3) . . ?
C1 N1 U1 176.3(3) . . ?
C5 N5 U1 154.2(3) . . ?
N1 C1 S1 178.8(3) . . ?
N5 C5 S5 177.2(3) . . ?
N4 C4 S4 179.8(3) . . ?
N3 C3 S3A 166.9(7) . . ?
N3 C3 S3 171.2(13) . . ?
N2 C2 S2 179.1(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_NMB_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 2078158'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-04-14
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            (C8H20N)2[UO2(NCS)4(H2O)](H2O)
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H2 N4 O3 S4 U, 2(C8 H20 N), H2 O'
_chemical_formula_sum            'C20 H44 N6 O4 S4 U'
_chemical_formula_weight         798.88
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'
U U -9.6767 9.6646 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   30.443(3)
_cell_length_b                   7.8475(8)
_cell_length_c                   13.5033(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3226.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7651
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.302
_cell_measurement_theta_min      2.675

_exptl_crystal_description       block
_exptl_crystal_colour            'intense yellow'
_shelx_estimated_absorpt_T_max   0.640
_shelx_estimated_absorpt_T_min   0.441
_exptl_absorpt_coefficient_mu    5.323
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.092
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28988
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_min         2.016
_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                5408
_reflns_number_total             6550
_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       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  ?
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT 2014/3 (Sheldrick, 2015)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Flack x determined using 2211 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6550
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      0.946
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H3b-O3 = H3b-H3a
 0.82 with sigma of 0.02
 H3a-O3 = H3a-H3b
 0.82 with sigma of 0.02
 H4b-O4
 0.82 with sigma of 0.02
 H4a-O4
 0.82 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C7(H7a,H7b), C12(H12a,H12b), C20(H20a,H20b), C30(H30a,H30b),
 C32(H32a,H32b), C40(H40a,H40b), C41(H41a,H41b)
3.b Me refined with riding coordinates:
 C10(H10a,H10b,H10c), C13(H13a,H13b,H13c), C11(H11a,H11b,H11c), C8(H8a,H8b,
 H8c), C60(H60a,H60b,H60c), C50(H50a,H50b,H50c), C51(H51a,H51b,H51c), C70(H70a,
 H70b,H70c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
U1 U 0.60725(2) 0.54607(3) 0.52957(5) 0.01437(8) Uani 1 1 d . . . . .
S002 S 0.64228(13) 0.5505(4) 0.9058(2) 0.0265(8) Uani 1 1 d . . . . .
S003 S 0.64522(12) 0.5585(4) 0.1547(2) 0.0216(8) Uani 1 1 d . . . . .
S S 0.77592(7) 0.5433(3) 0.58660(16) 0.0247(5) Uani 1 1 d . . . . .
O2 O 0.60708(16) 0.7692(6) 0.5425(7) 0.0204(15) Uani 1 1 d . . . . .
O1 O 0.60651(15) 0.3212(6) 0.5175(6) 0.0137(15) Uani 1 1 d . . . . .
N2 N 0.6214(3) 0.5199(11) 0.7057(7) 0.021(2) Uani 1 1 d . . . . .
O3 O 0.5368(2) 0.5186(9) 0.6226(5) 0.0215(17) Uani 1 1 d D . . . .
N1 N 0.6863(2) 0.5506(8) 0.5467(7) 0.021(2) Uani 1 1 d . . . . .
C10 C 0.6202(3) 0.0322(14) 0.7334(8) 0.030(3) Uani 1 1 d . . . . .
H10A H 0.595688 -0.048225 0.739367 0.045 Uiso 1 1 calc R . . . .
H10B H 0.618359 0.116731 0.786730 0.045 Uiso 1 1 calc R . . . .
H10C H 0.618580 0.090106 0.669231 0.045 Uiso 1 1 calc R . . . .
C5 C 0.6384(3) 0.5621(13) 0.2740(9) 0.015(2) Uani 1 1 d . . . . .
N4 N 0.5439(3) 0.5829(10) 0.4199(6) 0.020(2) Uani 1 1 d . . . . .
C2 C 0.6296(4) 0.5326(14) 0.7885(9) 0.018(3) Uani 1 1 d . . . . .
C9 C 0.6636(3) -0.0641(12) 0.7412(7) 0.029(2) Uani 1 1 d . . . . .
H9A H 0.664230 -0.124756 0.805513 0.035 Uiso 1 1 calc R . . . .
H9B H 0.664451 -0.151319 0.688285 0.035 Uiso 1 1 calc R . . . .
C13 C 0.7477(3) 0.2675(11) 0.8322(7) 0.030(2) Uani 1 1 d . . . . .
H13A H 0.745591 0.339334 0.891385 0.045 Uiso 1 1 calc R . . . .
H13B H 0.772986 0.191172 0.838311 0.045 Uiso 1 1 calc R . . . .
H13C H 0.751254 0.339718 0.773560 0.045 Uiso 1 1 calc R . . . .
C7 C 0.7435(3) -0.0728(12) 0.7305(7) 0.032(2) Uani 1 1 d . . . . .
H7A H 0.769968 -0.002953 0.717737 0.039 Uiso 1 1 calc R . . . .
H7B H 0.739951 -0.151368 0.673689 0.039 Uiso 1 1 calc R . . . .
C1 C 0.7234(3) 0.5493(10) 0.5634(5) 0.0169(18) Uani 1 1 d . . . . .
N6 N 0.7042(2) 0.0442(8) 0.7333(5) 0.0139(14) Uani 1 1 d . . . . .
C12 C 0.7058(3) 0.1621(12) 0.8219(6) 0.032(2) Uani 1 1 d . . . . .
H12A H 0.702205 0.092856 0.882604 0.038 Uiso 1 1 calc R . . . .
H12B H 0.680528 0.241023 0.818019 0.038 Uiso 1 1 calc R . . . .
C11 C 0.6980(3) 0.0562(10) 0.5431(10) 0.031(2) Uani 1 1 d . . . . .
H11A H 0.698149 0.138958 0.488745 0.046 Uiso 1 1 calc R . . . .
H11B H 0.722129 -0.024844 0.534143 0.046 Uiso 1 1 calc R . . . .
H11C H 0.669958 -0.005354 0.543265 0.046 Uiso 1 1 calc R . . . .
C8 C 0.7516(3) -0.1786(12) 0.8228(6) 0.029(2) Uani 1 1 d . . . . .
H8A H 0.777749 -0.249603 0.813011 0.043 Uiso 1 1 calc R . . . .
H8B H 0.756233 -0.102870 0.879501 0.043 Uiso 1 1 calc R . . . .
H8C H 0.726124 -0.251743 0.835316 0.043 Uiso 1 1 calc R . . . .
N5 N 0.6343(3) 0.5648(11) 0.3601(6) 0.024(2) Uani 1 1 d . . . . .
C4 C 0.5110(3) 0.6281(11) 0.3852(5) 0.0169(18) Uani 1 1 d . . . . .
S4 S 0.46389(7) 0.6859(3) 0.33763(17) 0.0224(5) Uani 1 1 d . . . . .
C20 C 0.7037(3) 0.1507(14) 0.6428(6) 0.036(2) Uani 1 1 d . . . . .
H20A H 0.731644 0.215350 0.640075 0.043 Uiso 1 1 calc R . . . .
H20B H 0.679653 0.234772 0.649165 0.043 Uiso 1 1 calc R . . . .
O4 O 0.4545(2) 0.4388(9) 0.5508(4) 0.0199(17) Uani 1 1 d D . . . .
C60 C 0.3942(2) 0.9829(9) 0.5294(17) 0.0331(17) Uani 1 1 d . . . . .
H60A H 0.379713 0.921086 0.475548 0.050 Uiso 1 1 calc R . . . .
H60B H 0.372806 1.055766 0.563166 0.050 Uiso 1 1 calc R . . . .
H60C H 0.417887 1.053563 0.502222 0.050 Uiso 1 1 calc R . . . .
C30 C 0.4133(3) 0.8566(12) 0.6026(6) 0.024(2) Uani 1 1 d . . . . .
H30A H 0.389140 0.783908 0.627575 0.029 Uiso 1 1 calc R . . . .
H30B H 0.434094 0.781710 0.566801 0.029 Uiso 1 1 calc R . . . .
C32 C 0.4553(3) 0.7851(12) 0.7498(7) 0.028(2) Uani 1 1 d . . . . .
H32A H 0.475640 0.719451 0.707248 0.033 Uiso 1 1 calc R . . . .
H32B H 0.430814 0.708410 0.768486 0.033 Uiso 1 1 calc R . . . .
N8 N 0.4368(2) 0.9323(8) 0.6901(5) 0.0170(15) Uani 1 1 d . . . . .
C40 C 0.4730(3) 1.0520(11) 0.6563(6) 0.024(2) Uani 1 1 d . . . . .
H40A H 0.459629 1.145855 0.617779 0.029 Uiso 1 1 calc R . . . .
H40B H 0.487014 1.102876 0.715555 0.029 Uiso 1 1 calc R . . . .
C41 C 0.4060(3) 1.0414(11) 0.7522(6) 0.028(2) Uani 1 1 d . . . . .
H41A H 0.394680 1.134935 0.710067 0.033 Uiso 1 1 calc R . . . .
H41B H 0.423174 1.093959 0.806387 0.033 Uiso 1 1 calc R . . . .
C50 C 0.4796(3) 0.8388(13) 0.8436(7) 0.038(3) Uani 1 1 d . . . . .
H50A H 0.490500 0.737324 0.877969 0.057 Uiso 1 1 calc R . . . .
H50B H 0.504396 0.912330 0.825814 0.057 Uiso 1 1 calc R . . . .
H50C H 0.459504 0.901273 0.887141 0.057 Uiso 1 1 calc R . . . .
C51 C 0.3667(4) 0.9480(14) 0.7978(8) 0.034(3) Uani 1 1 d . . . . .
H51A H 0.348959 1.028644 0.836069 0.052 Uiso 1 1 calc R . . . .
H51B H 0.348751 0.898283 0.744933 0.052 Uiso 1 1 calc R . . . .
H51C H 0.377321 0.857199 0.841508 0.052 Uiso 1 1 calc R . . . .
C70 C 0.5082(3) 0.9692(13) 0.5940(7) 0.038(3) Uani 1 1 d . . . . .
H70A H 0.530195 1.054589 0.575344 0.057 Uiso 1 1 calc R . . . .
H70B H 0.522352 0.878076 0.632001 0.057 Uiso 1 1 calc R . . . .
H70C H 0.494919 0.921132 0.534051 0.057 Uiso 1 1 calc R . . . .
H3A H 0.515(3) 0.465(18) 0.628(9) 0.12(7) Uiso 1 1 d D . . . .
H4A H 0.4327(19) 0.419(10) 0.586(5) 0.02(3) Uiso 1 1 d D . . . .
H4B H 0.445(4) 0.484(14) 0.500(6) 0.08(5) Uiso 1 1 d D . . . .
H3B H 0.530(4) 0.487(16) 0.677(4) 0.06(4) Uiso 1 1 d 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
U1 O2 1.760(5) . ?
U1 O1 1.772(4) . ?
U1 N2 2.426(10) . ?
U1 O3 2.495(7) . ?
U1 N1 2.417(6) . ?
U1 N4 2.448(9) . ?
U1 N5 2.437(9) . ?
S002 C2 1.636(12) . ?
S003 C5 1.625(12) . ?
S C1 1.629(9) . ?
N2 C2 1.150(14) . ?
O3 H3A 0.80(3) . ?
O3 H3B 0.80(3) . ?
N1 C1 1.153(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C9 1.526(13) . ?
C5 N5 1.169(13) . ?
N4 C4 1.162(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 N6 1.506(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C12 1.524(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 N6 1.508(11) . ?
C7 C8 1.518(12) . ?
N6 C12 1.512(10) . ?
N6 C20 1.481(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C20 1.547(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 S4 1.635(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O4 H4A 0.83(3) . ?
O4 H4B 0.83(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C30 1.515(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 N8 1.503(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 N8 1.516(10) . ?
C32 C50 1.527(12) . ?
N8 C40 1.518(10) . ?
N8 C41 1.522(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C70 1.510(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C51 1.531(14) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 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
O2 U1 O1 179.0(3) . . ?
O2 U1 N2 89.3(4) . . ?
O2 U1 O3 91.9(3) . . ?
O2 U1 N1 88.8(2) . . ?
O2 U1 N4 86.6(3) . . ?
O2 U1 N5 92.0(4) . . ?
O1 U1 N2 90.4(3) . . ?
O1 U1 O3 87.1(3) . . ?
O1 U1 N1 92.1(2) . . ?
O1 U1 N4 93.0(3) . . ?
O1 U1 N5 88.8(3) . . ?
N2 U1 O3 69.6(3) . . ?
N2 U1 N4 138.0(3) . . ?
N2 U1 N5 150.0(3) . . ?
N1 U1 N2 74.4(3) . . ?
N1 U1 O3 144.0(3) . . ?
N1 U1 N4 147.1(3) . . ?
N1 U1 N5 75.7(3) . . ?
N4 U1 O3 68.8(2) . . ?
N5 U1 O3 140.2(3) . . ?
N5 U1 N4 72.0(3) . . ?
C2 N2 U1 169.9(9) . . ?
U1 O3 H3A 145(10) . . ?
U1 O3 H3B 135(9) . . ?
H3A O3 H3B 62(2) . . ?
C1 N1 U1 174.0(7) . . ?
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 . . ?
N5 C5 S003 178.7(10) . . ?
C4 N4 U1 163.6(7) . . ?
N2 C2 S002 178.8(11) . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
N6 C9 C10 115.3(7) . . ?
N6 C9 H9A 108.5 . . ?
N6 C9 H9B 108.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H7A C7 H7B 107.4 . . ?
N6 C7 H7A 108.2 . . ?
N6 C7 H7B 108.2 . . ?
N6 C7 C8 116.2(7) . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
N1 C1 S 178.8(8) . . ?
C9 N6 C7 108.0(6) . . ?
C9 N6 C12 108.4(6) . . ?
C7 N6 C12 111.5(6) . . ?
C20 N6 C9 111.7(7) . . ?
C20 N6 C7 109.3(7) . . ?
C20 N6 C12 107.9(7) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
N6 C12 C13 115.6(7) . . ?
N6 C12 H12A 108.4 . . ?
N6 C12 H12B 108.4 . . ?
H12A C12 H12B 107.4 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C20 C11 H11A 109.5 . . ?
C20 C11 H11B 109.5 . . ?
C20 C11 H11C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 N5 U1 165.6(8) . . ?
N4 C4 S4 178.1(8) . . ?
N6 C20 C11 116.7(8) . . ?
N6 C20 H20A 108.1 . . ?
N6 C20 H20B 108.1 . . ?
C11 C20 H20A 108.1 . . ?
C11 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
H4A O4 H4B 105(10) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C30 C60 H60A 109.5 . . ?
C30 C60 H60B 109.5 . . ?
C30 C60 H60C 109.5 . . ?
C60 C30 H30A 108.3 . . ?
C60 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
N8 C30 C60 115.9(8) . . ?
N8 C30 H30A 108.3 . . ?
N8 C30 H30B 108.3 . . ?
H32A C32 H32B 107.6 . . ?
N8 C32 H32A 108.7 . . ?
N8 C32 H32B 108.7 . . ?
N8 C32 C50 114.2(8) . . ?
C50 C32 H32A 108.7 . . ?
C50 C32 H32B 108.7 . . ?
C30 N8 C32 107.0(6) . . ?
C30 N8 C40 110.7(6) . . ?
C30 N8 C41 111.2(6) . . ?
C32 N8 C40 111.2(6) . . ?
C32 N8 C41 111.4(6) . . ?
C40 N8 C41 105.4(6) . . ?
N8 C40 H40A 108.6 . . ?
N8 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C70 C40 N8 114.6(7) . . ?
C70 C40 H40A 108.6 . . ?
C70 C40 H40B 108.6 . . ?
N8 C41 H41A 108.4 . . ?
N8 C41 H41B 108.4 . . ?
N8 C41 C51 115.7(8) . . ?
H41A C41 H41B 107.4 . . ?
C51 C41 H41A 108.4 . . ?
C51 C41 H41B 108.4 . . ?
C32 C50 H50A 109.5 . . ?
C32 C50 H50B 109.5 . . ?
C32 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C40 C70 H70A 109.5 . . ?
C40 C70 H70B 109.5 . . ?
C40 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

# start Validation Reply Form
_vrf_PLAT342_NMB_Compound_5      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01412 Ang.  
RESPONSE: Movement of terminal methyl ends of ethyl groups results in 
low bond precision on C-C bonds.  
;
# end Validation Reply Form

_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_NMB_Compound_7
_database_code_depnum_ccdc_archive 'CCDC 2078160'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-04-14
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 N5 O2 S5 U, 3(C4 H12 N)'
_chemical_formula_sum            'C17 H36 N8 O2 S5 U'
_chemical_formula_weight         782.87
_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'
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'
U U -9.6767 9.6646 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.9212(7)
_cell_length_b                   13.2206(7)
_cell_length_c                   34.149(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6285.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.356
_cell_measurement_theta_min      2.778
_shelx_estimated_absorpt_T_max   0.719
_shelx_estimated_absorpt_T_min   0.438
_exptl_absorpt_coefficient_mu    5.524
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            34624
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_min         2.778
_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4730
_reflns_number_total             5667
_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       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  ?
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT 2014/3 (Sheldrick, 2015)'
_refine_diff_density_max         1.204
_refine_diff_density_min         -2.692
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.114
_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)+57.4093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C17(H17A,H17B,
 H17C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C9(H9A,H9B,
 H9C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C13(H13A,H13B,
 H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
U1 U 0.53796(2) 0.38314(2) 0.37465(2) 0.01171(7) Uani 1 1 d . . . . .
S2 S 0.40138(12) 0.74460(12) 0.34412(5) 0.0223(4) Uani 1 1 d . . . . .
S3 S 0.63769(12) 0.45717(12) 0.22972(4) 0.0190(3) Uani 1 1 d . . . . .
S1 S 0.35280(13) 0.53163(15) 0.49405(5) 0.0291(4) Uani 1 1 d . . . . .
S5 S 0.56553(14) 0.09412(12) 0.47774(5) 0.0276(4) Uani 1 1 d . . . . .
S4 S 0.67151(15) 0.03766(15) 0.33091(7) 0.0392(5) Uani 1 1 d . . . . .
O2 O 0.6458(3) 0.4298(3) 0.39489(12) 0.0194(10) Uani 1 1 d . . . . .
N5 N 0.5406(4) 0.2541(4) 0.42561(15) 0.0200(12) Uani 1 1 d . . . . .
N3 N 0.5942(4) 0.4245(4) 0.30847(15) 0.0176(11) Uani 1 1 d . . . . .
N6 N 0.6389(4) 0.7444(4) 0.43932(16) 0.0193(12) Uani 1 1 d . . . . .
N2 N 0.4857(4) 0.5563(4) 0.35892(15) 0.0194(12) Uani 1 1 d . . . . .
N4 N 0.6175(4) 0.2344(4) 0.34853(16) 0.0233(13) Uani 1 1 d . . . . .
C2 C 0.4504(4) 0.6344(5) 0.35266(16) 0.0157(13) Uani 1 1 d . . . . .
C4 C 0.6390(4) 0.1519(5) 0.34067(18) 0.0176(14) Uani 1 1 d . . . . .
N7 N 0.3765(4) 0.2656(4) 0.24740(15) 0.0185(12) Uani 1 1 d . . . . .
N8 N 0.3385(4) 0.0320(4) 0.39201(14) 0.0149(11) Uani 1 1 d . . . . .
C15 C 0.4286(5) 0.0430(5) 0.36877(18) 0.0217(14) Uani 1 1 d . . . . .
H15A H 0.480086 0.068123 0.385739 0.033 Uiso 1 1 calc R U . . .
H15B H 0.446927 -0.022905 0.357963 0.033 Uiso 1 1 calc R U . . .
H15C H 0.417915 0.090956 0.347325 0.033 Uiso 1 1 calc R U . . .
C1 C 0.4069(4) 0.4821(5) 0.45636(18) 0.0174(14) Uani 1 1 d . . . . .
C3 C 0.6134(4) 0.4384(4) 0.27586(18) 0.0136(13) Uani 1 1 d . . . . .
C11 C 0.3873(5) 0.3787(5) 0.2504(2) 0.0297(16) Uani 1 1 d . . . . .
H11A H 0.325881 0.411201 0.244195 0.045 Uiso 1 1 calc R U . . .
H11B H 0.406773 0.396899 0.277028 0.045 Uiso 1 1 calc R U . . .
H11C H 0.436361 0.401667 0.231782 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5522(4) 0.1887(5) 0.44752(17) 0.0156(13) Uani 1 1 d . . . . .
C14 C 0.3113(5) 0.1319(5) 0.4088(2) 0.0250(15) Uani 1 1 d . . . . .
H14A H 0.363342 0.156757 0.425540 0.037 Uiso 1 1 calc R U . . .
H14B H 0.300076 0.180232 0.387483 0.037 Uiso 1 1 calc R U . . .
H14C H 0.252549 0.124628 0.424325 0.037 Uiso 1 1 calc R U . . .
C17 C 0.2598(4) -0.0061(5) 0.36650(18) 0.0203(15) Uani 1 1 d . . . . .
H17A H 0.278022 -0.071871 0.355534 0.030 Uiso 1 1 calc R U . . .
H17B H 0.200966 -0.013599 0.382000 0.030 Uiso 1 1 calc R U . . .
H17C H 0.248493 0.042004 0.345157 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5443(5) 0.7041(6) 0.4524(2) 0.0271(16) Uani 1 1 d . . . . .
H8A H 0.505056 0.687570 0.429438 0.041 Uiso 1 1 calc R U . . .
H8B H 0.554372 0.642908 0.468078 0.041 Uiso 1 1 calc R U . . .
H8C H 0.511314 0.755144 0.468236 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4701(5) 0.2169(5) 0.2568(2) 0.0242(15) Uani 1 1 d . . . . .
H10A H 0.489554 0.235619 0.283407 0.036 Uiso 1 1 calc R U . . .
H10B H 0.463381 0.143280 0.255046 0.036 Uiso 1 1 calc R U . . .
H10C H 0.518907 0.239842 0.238127 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3016(5) 0.2328(5) 0.2759(2) 0.0244(15) Uani 1 1 d . . . . .
H12A H 0.240390 0.265295 0.269449 0.037 Uiso 1 1 calc R U . . .
H12B H 0.294188 0.159161 0.274632 0.037 Uiso 1 1 calc R U . . .
H12C H 0.321109 0.252382 0.302439 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6899(5) 0.6667(5) 0.4155(2) 0.0286(17) Uani 1 1 d . . . . .
H9A H 0.752035 0.693551 0.406960 0.043 Uiso 1 1 calc R U . . .
H9B H 0.700076 0.605876 0.431361 0.043 Uiso 1 1 calc R U . . .
H9C H 0.650956 0.649590 0.392518 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6992(5) 0.7697(7) 0.4740(2) 0.043(2) Uani 1 1 d . . . . .
H6A H 0.761253 0.796215 0.465202 0.064 Uiso 1 1 calc R U . . .
H6B H 0.666394 0.820909 0.489887 0.064 Uiso 1 1 calc R U . . .
H6C H 0.709453 0.708673 0.489729 0.064 Uiso 1 1 calc R U . . .
C7 C 0.6239(6) 0.8383(6) 0.4154(2) 0.0364(19) Uani 1 1 d . . . . .
H7A H 0.686285 0.864677 0.406872 0.055 Uiso 1 1 calc R U . . .
H7B H 0.584608 0.822223 0.392450 0.055 Uiso 1 1 calc R U . . .
H7C H 0.591102 0.889395 0.431346 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3550(5) -0.0420(5) 0.42464(18) 0.0238(15) Uani 1 1 d . . . . .
H16A H 0.406808 -0.017300 0.441562 0.036 Uiso 1 1 calc R U . . .
H16B H 0.295976 -0.049184 0.440022 0.036 Uiso 1 1 calc R U . . .
H16C H 0.372999 -0.107767 0.413643 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3461(5) 0.2377(8) 0.2070(2) 0.043(2) Uani 1 1 d . . . . .
H13A H 0.284494 0.270055 0.201025 0.065 Uiso 1 1 calc R U . . .
H13B H 0.394717 0.260680 0.188219 0.065 Uiso 1 1 calc R U . . .
H13C H 0.339191 0.164117 0.205137 0.065 Uiso 1 1 calc R U . . .
N1 N 0.4439(4) 0.4472(4) 0.42919(15) 0.0182(12) Uani 1 1 d . . . . .
O1 O 0.4294(3) 0.3358(3) 0.35445(12) 0.0173(9) 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
U1 O2 1.764(4) . ?
U1 N5 2.437(5) . ?
U1 N3 2.453(5) . ?
U1 N2 2.461(5) . ?
U1 N4 2.427(6) . ?
U1 N1 2.430(5) . ?
U1 O1 1.776(4) . ?
S2 C2 1.636(6) . ?
S3 C3 1.631(6) . ?
S1 C1 1.628(7) . ?
S5 C5 1.632(6) . ?
S4 C4 1.612(7) . ?
N5 C5 1.155(8) . ?
N3 C3 1.160(8) . ?
N6 C8 1.489(8) . ?
N6 C9 1.490(8) . ?
N6 C6 1.489(8) . ?
N6 C7 1.500(9) . ?
N2 C2 1.163(8) . ?
N4 C4 1.162(8) . ?
N7 C11 1.507(8) . ?
N7 C10 1.488(8) . ?
N7 C12 1.491(8) . ?
N7 C13 1.490(8) . ?
N8 C15 1.491(8) . ?
N8 C14 1.489(8) . ?
N8 C17 1.489(7) . ?
N8 C16 1.501(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1 N1 1.157(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
O2 U1 N5 87.25(19) . . ?
O2 U1 N3 90.67(18) . . ?
O2 U1 N2 90.67(19) . . ?
O2 U1 N4 92.3(2) . . ?
O2 U1 N1 92.08(19) . . ?
O2 U1 O1 179.7(2) . . ?
N5 U1 N3 144.00(18) . . ?
N5 U1 N2 144.22(18) . . ?
N3 U1 N2 71.69(17) . . ?
N4 U1 N5 71.84(18) . . ?
N4 U1 N3 72.34(18) . . ?
N4 U1 N2 143.94(18) . . ?
N4 U1 N1 144.12(18) . . ?
N1 U1 N5 72.82(17) . . ?
N1 U1 N3 143.18(17) . . ?
N1 U1 N2 71.56(17) . . ?
O1 U1 N5 92.48(19) . . ?
O1 U1 N3 89.56(18) . . ?
O1 U1 N2 89.53(18) . . ?
O1 U1 N4 87.7(2) . . ?
O1 U1 N1 87.81(18) . . ?
C5 N5 U1 171.4(5) . . ?
C3 N3 U1 173.4(5) . . ?
C8 N6 C9 109.7(5) . . ?
C8 N6 C6 109.9(6) . . ?
C8 N6 C7 109.7(5) . . ?
C9 N6 C7 109.9(6) . . ?
C6 N6 C9 108.7(5) . . ?
C6 N6 C7 109.0(6) . . ?
C2 N2 U1 172.1(5) . . ?
C4 N4 U1 164.3(5) . . ?
N2 C2 S2 179.5(6) . . ?
N4 C4 S4 178.1(6) . . ?
C10 N7 C11 109.1(5) . . ?
C10 N7 C12 110.2(5) . . ?
C10 N7 C13 110.0(5) . . ?
C12 N7 C11 108.3(5) . . ?
C13 N7 C11 109.6(6) . . ?
C13 N7 C12 109.6(5) . . ?
C15 N8 C16 109.3(5) . . ?
C14 N8 C15 109.4(5) . . ?
C14 N8 C16 109.4(5) . . ?
C17 N8 C15 109.9(5) . . ?
C17 N8 C14 109.8(5) . . ?
C17 N8 C16 109.0(5) . . ?
N8 C15 H15A 109.5 . . ?
N8 C15 H15B 109.5 . . ?
N8 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C1 S1 178.8(6) . . ?
N3 C3 S3 178.5(6) . . ?
N7 C11 H11A 109.5 . . ?
N7 C11 H11B 109.5 . . ?
N7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C5 S5 178.0(6) . . ?
N8 C14 H14A 109.5 . . ?
N8 C14 H14B 109.5 . . ?
N8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N8 C17 H17A 109.5 . . ?
N8 C17 H17B 109.5 . . ?
N8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C8 H8A 109.5 . . ?
N6 C8 H8B 109.5 . . ?
N6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N7 C10 H10A 109.5 . . ?
N7 C10 H10B 109.5 . . ?
N7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N7 C12 H12A 109.5 . . ?
N7 C12 H12B 109.5 . . ?
N7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C9 H9A 109.5 . . ?
N6 C9 H9B 109.5 . . ?
N6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N6 C6 H6A 109.5 . . ?
N6 C6 H6B 109.5 . . ?
N6 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N6 C7 H7A 109.5 . . ?
N6 C7 H7B 109.5 . . ?
N6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N8 C16 H16A 109.5 . . ?
N8 C16 H16B 109.5 . . ?
N8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C13 H13A 109.5 . . ?
N7 C13 H13B 109.5 . . ?
N7 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 N1 U1 173.6(5) . . ?

# start Validation Reply Form
_vrf_PLAT910_NMB_Compound_7      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          5 Note  
RESPONSE: Unit cell symmetry combined with a long c axis results in 
FCF reflections likely obscured by the beamstop. 
;
_vrf_PLAT911_NMB_Compound_7      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         79 Report
RESPONSE: Unit cell symmetry combined with a long c axis results in 
FCF reflections likely obscured by the beamstop.
;
_vrf_PLAT913_NMB_Compound_7      
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....          5 Note  
RESPONSE: Unit cell symmetry combined with a long c axis results in 
FCF reflections likely obscured by the beamstop.
;
# end Validation Reply Form

_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_NMB_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 2078157'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-04-14
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[Co(NCS)4](NCS)Cs3'
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C4 Co N4 S4), C N S, 9(Cs)'
_chemical_formula_sum            'C17 Co4 Cs9 N17 S17'
_chemical_formula_weight         2419.27
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'

_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                   25.4823(7)
_cell_length_b                   11.9115(3)
_cell_length_c                   21.1473(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.2540(10)
_cell_angle_gamma                90
_cell_volume                     5852.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9538
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.36

_exptl_crystal_description       block
_exptl_crystal_colour            'intense blue'
_shelx_estimated_absorpt_T_max   0.429
_shelx_estimated_absorpt_T_min   0.220
_exptl_absorpt_coefficient_mu    7.275
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    2.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4384
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            87253
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.368
_diffrn_reflns_theta_min         2.360
_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9336
_reflns_number_total             10694
_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       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  ?
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT 2014/3 (Sheldrick, 2015)'
_refine_diff_density_max         1.858
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0211
_refine_ls_restrained_S_all      1.137
_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)+(0.0098P)²+19.0988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0477
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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
Cs3 Cs 0.42877(2) 0.88214(2) 0.54424(2) 0.01610(5) Uani 1 1 d . . . . .
Cs2 Cs 0.33761(2) 0.87605(2) 0.74288(2) 0.01789(6) Uani 1 1 d . . . . .
Cs4 Cs 0.65911(2) 0.86737(2) 0.75344(2) 0.01854(6) Uani 1 1 d . . . . .
Cs1 Cs 0.56413(2) 0.89239(2) 0.95351(2) 0.01853(6) Uani 1 1 d . . . . .
Cs8 Cs 0.89665(2) 0.14414(2) 0.45315(2) 0.01918(6) Uani 1 1 d . . . . .
Cs5 Cs 0.78210(2) 0.87498(2) 0.56422(2) 0.01918(6) Uani 1 1 d . . . . .
Cs6 Cs 0.89753(2) 0.61934(2) 0.47238(2) 0.01913(6) Uani 1 1 d . . . . .
Cs7 Cs 0.76930(2) 0.35063(2) 0.57160(2) 0.02587(6) Uani 1 1 d . . . . .
Cs9 Cs 1.00276(2) 0.60541(2) 0.25510(2) 0.03192(7) Uani 1 1 d . . . . .
Co1 Co 0.49813(2) 0.87717(4) 0.74955(2) 0.01305(10) Uani 1 1 d . . . . .
Co2 Co 0.72605(2) 0.62474(4) 0.66551(3) 0.01663(11) Uani 1 1 d . . . . .
Co4 Co 0.95043(2) 0.85821(4) 0.35576(3) 0.01591(11) Uani 1 1 d . . . . .
Co3 Co 0.78317(2) 0.38936(4) 0.34831(3) 0.01591(11) Uani 1 1 d . . . . .
S1 S 0.55339(4) 0.58896(8) 0.63658(5) 0.0187(2) Uani 1 1 d . . . . .
S4 S 0.62715(4) 1.16288(8) 0.87333(5) 0.0206(2) Uani 1 1 d . . . . .
S16 S 0.81148(4) 1.14124(8) 0.25729(5) 0.0222(2) Uani 1 1 d . . . . .
S2 S 0.44739(4) 0.58521(8) 0.86444(5) 0.0186(2) Uani 1 1 d . . . . .
S14 S 0.92853(4) 0.90101(9) 0.56331(5) 0.0210(2) Uani 1 1 d . . . . .
S15 S 0.79681(4) 0.61031(8) 0.24090(5) 0.0210(2) Uani 1 1 d . . . . .
S7 S 0.57321(4) 0.86426(8) 0.54062(6) 0.0231(2) Uani 1 1 d . . . . .
S3 S 0.37029(4) 1.16511(8) 0.62479(5) 0.0216(2) Uani 1 1 d . . . . .
S10 S 0.71598(4) 0.61797(8) 0.47891(5) 0.0214(2) Uani 1 1 d . . . . .
S6 S 0.80510(4) 0.62603(9) 0.90327(5) 0.0210(2) Uani 1 1 d . . . . .
S9 S 0.71632(4) 0.10475(9) 0.45163(5) 0.0241(2) Uani 1 1 d . . . . .
S5 S 0.58321(5) 0.35423(9) 0.55653(6) 0.0246(2) Uani 1 1 d . . . . .
S11 S 0.70475(4) 0.39401(9) 0.10937(5) 0.0227(2) Uani 1 1 d . . . . .
S8 S 0.90687(4) 0.64127(10) 0.65321(5) 0.0262(2) Uani 1 1 d . . . . .
S12 S 0.96630(5) 0.31893(11) 0.36102(6) 0.0342(3) Uani 1 1 d . . . . .
S17 S 1.12982(5) 0.88904(10) 0.34119(6) 0.0313(3) Uani 1 1 d . . . . .
S13 S 0.98753(5) 0.38259(10) 0.57455(7) 0.0346(3) Uani 1 1 d . . . . .
N12 N 0.86370(14) 0.3951(3) 0.36322(16) 0.0178(7) Uani 1 1 d . . . . .
N7 N 0.67601(14) 0.7487(3) 0.61107(17) 0.0198(7) Uani 1 1 d . . . . .
N8 N 0.79953(13) 0.6221(3) 0.65764(16) 0.0170(7) Uani 1 1 d . . . . .
N17 N 1.02129(14) 0.8561(3) 0.34116(16) 0.0181(7) Uani 1 1 d . . . . .
C3 C 0.40969(16) 1.0593(3) 0.66560(19) 0.0153(8) Uani 1 1 d . . . . .
N16 N 0.90528(14) 0.9947(3) 0.31187(17) 0.0207(7) Uani 1 1 d . . . . .
N4 N 0.56168(14) 0.9761(3) 0.80653(16) 0.0170(7) Uani 1 1 d . . . . .
N5 N 0.67894(14) 0.4923(3) 0.61784(16) 0.0192(7) Uani 1 1 d . . . . .
C4 C 0.58834(16) 1.0556(3) 0.83347(19) 0.0148(8) Uani 1 1 d . . . . .
C11 C 0.71759(16) 0.3840(3) 0.1908(2) 0.0163(8) Uani 1 1 d . . . . .
N3 N 0.43612(14) 0.9794(3) 0.69280(16) 0.0177(7) Uani 1 1 d . . . . .
N9 N 0.76810(14) 0.2550(3) 0.39399(17) 0.0196(7) Uani 1 1 d . . . . .
N15 N 0.89579(14) 0.7363(3) 0.31328(16) 0.0199(7) Uani 1 1 d . . . . .
N10 N 0.76054(14) 0.5151(3) 0.39287(17) 0.0184(7) Uani 1 1 d . . . . .
C6 C 0.76407(16) 0.6266(3) 0.8216(2) 0.0159(8) Uani 1 1 d . . . . .
N6 N 0.73392(14) 0.6259(3) 0.76164(16) 0.0186(7) Uani 1 1 d . . . . .
N11 N 0.72801(14) 0.3771(3) 0.25011(17) 0.0190(7) Uani 1 1 d . . . . .
C15 C 0.85418(17) 0.6854(3) 0.28308(19) 0.0155(8) Uani 1 1 d . . . . .
N14 N 0.96187(13) 0.8768(3) 0.45374(16) 0.0168(7) Uani 1 1 d . . . . .
N2 N 0.47382(14) 0.7751(3) 0.80561(16) 0.0177(7) Uani 1 1 d . . . . .
C9 C 0.74713(16) 0.1931(3) 0.41929(18) 0.0151(8) Uani 1 1 d . . . . .
C12 C 0.90671(17) 0.3661(3) 0.36051(19) 0.0190(8) Uani 1 1 d . . . . .
C16 C 0.86550(17) 1.0540(3) 0.28806(19) 0.0170(8) Uani 1 1 d . . . . .
C2 C 0.46334(16) 0.6947(3) 0.82961(19) 0.0157(8) Uani 1 1 d . . . . .
C10 C 0.74185(15) 0.5581(3) 0.42891(18) 0.0148(8) Uani 1 1 d . . . . .
C13 C 0.9172(2) 0.3730(3) 0.5502(2) 0.0295(11) Uani 1 1 d . . . . .
C14 C 0.94876(16) 0.8863(3) 0.50024(19) 0.0151(8) Uani 1 1 d . . . . .
N1 N 0.52314(13) 0.7770(3) 0.69334(16) 0.0171(7) Uani 1 1 d . . . . .
N13 N 0.87046(18) 0.3694(3) 0.5338(2) 0.0361(10) Uani 1 1 d . . . . .
C8 C 0.84463(17) 0.6290(3) 0.65663(18) 0.0152(8) Uani 1 1 d . . . . .
C1 C 0.53525(15) 0.6973(3) 0.67006(18) 0.0135(8) Uani 1 1 d . . . . .
C5 C 0.63907(17) 0.4342(3) 0.59153(19) 0.0154(8) Uani 1 1 d . . . . .
C17 C 1.06731(17) 0.8687(3) 0.3424(2) 0.0177(8) Uani 1 1 d . . . . .
C7 C 0.63335(17) 0.7979(3) 0.5822(2) 0.0175(8) 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
Cs3 Co1 3.9590(5) . ?
Cs3 S4 3.7324(10) 2_646 ?
Cs3 S2 3.8120(10) 2_656 ?
Cs3 S7 3.7187(10) . ?
Cs3 S7 3.5033(10) 3_676 ?
Cs3 S9 3.7374(11) 3_666 ?
Cs3 S5 3.4681(10) 3_666 ?
Cs3 S11 3.6150(10) 2_655 ?
Cs3 C3 3.507(4) . ?
Cs3 N3 3.281(3) . ?
Cs3 N1 3.326(3) . ?
Cs3 C1 3.655(4) . ?
Cs2 S16 3.8031(11) 3_676 ?
Cs2 S9 3.7704(11) 3_666 ?
Cs2 C3 3.643(4) . ?
Cs2 N5 3.434(3) 2_656 ?
Cs2 N3 3.335(3) . ?
Cs2 N9 3.415(3) 3_666 ?
Cs2 N6 3.471(3) 2_656 ?
Cs2 N11 3.481(3) 3_666 ?
Cs2 N2 3.387(3) . ?
Cs2 C9 3.319(4) 3_666 ?
Cs2 C2 3.670(4) . ?
Cs2 C5 3.374(3) 2_656 ?
Cs4 S15 3.6358(10) 4_576 ?
Cs4 N7 3.509(3) . ?
Cs4 N4 3.375(3) . ?
Cs4 C4 3.695(4) . ?
Cs4 N10 3.328(3) 4_576 ?
Cs4 C6 3.780(4) . ?
Cs4 N6 3.415(3) . ?
Cs4 N11 3.528(3) 4_576 ?
Cs4 C10 3.546(4) 4_576 ?
Cs4 N1 3.341(3) . ?
Cs4 C1 3.550(4) . ?
Cs4 C7 3.503(4) . ?
Cs1 S1 3.6597(10) 2_656 ?
Cs1 S7 3.5274(11) 4_576 ?
Cs1 S10 3.6834(11) 4_576 ?
Cs1 S5 3.6362(11) 4_576 ?
Cs1 S5 3.7004(11) 2_656 ?
Cs1 N4 3.240(3) . ?
Cs1 N5 3.764(3) 4_576 ?
Cs1 C4 3.448(4) . ?
Cs1 N2 3.334(3) . ?
Cs1 C2 3.671(4) . ?
Cs1 C5 3.443(4) 4_576 ?
Cs1 C7 3.423(4) 4_576 ?
Cs8 S14 3.5943(10) 1_545 ?
Cs8 N12 3.456(3) . ?
Cs8 N16 3.561(3) 1_545 ?
Cs8 N9 3.267(3) . ?
Cs8 N14 3.332(3) 3_766 ?
Cs8 N14 3.589(3) 1_545 ?
Cs8 C9 3.623(4) . ?
Cs8 C12 3.362(4) . ?
Cs8 C16 3.420(4) 1_545 ?
Cs8 C13 3.322(4) . ?
Cs8 C14 3.332(4) 1_545 ?
Cs8 N13 3.389(4) . ?
Cs5 Co2 4.2457(6) . ?
Cs5 S14 3.7521(11) . ?
Cs5 S15 3.6028(10) 4_576 ?
Cs5 S10 3.6012(10) . ?
Cs5 S6 3.6833(10) 4_575 ?
Cs5 S9 3.5623(10) 1_565 ?
Cs5 S11 3.7302(11) 4_576 ?
Cs5 S8 4.0602(12) . ?
Cs5 S17 3.6404(11) 3_776 ?
Cs5 N7 3.571(3) . ?
Cs5 N8 3.529(3) . ?
Cs5 C8 3.520(4) . ?
Cs6 S6 3.7489(10) 4_575 ?
Cs6 S8 3.7417(11) . ?
Cs6 S13 3.7161(12) . ?
Cs6 S13 3.4572(12) 3_766 ?
Cs6 N12 3.402(3) . ?
Cs6 N15 3.625(3) . ?
Cs6 N10 3.425(3) . ?
Cs6 N14 3.575(3) . ?
Cs6 C10 3.757(4) . ?
Cs6 C13 3.300(4) . ?
Cs6 C14 3.395(4) . ?
Cs6 N13 3.430(4) . ?
Cs7 S16 3.6219(11) 4_576 ?
Cs7 S10 3.6933(11) . ?
Cs7 S9 3.7448(12) . ?
Cs7 S11 3.5937(11) 4_566 ?
Cs7 S17 3.7768(13) 3_766 ?
Cs7 N8 3.634(3) . ?
Cs7 N5 3.310(3) . ?
Cs7 C9 3.567(4) . ?
Cs7 C10 3.737(4) . ?
Cs7 N13 3.005(4) . ?
Cs7 C8 3.883(4) . ?
Cs7 C5 3.651(4) . ?
Cs9 S14 3.7056(10) 4_575 ?
Cs9 S8 3.7454(12) 3_766 ?
Cs9 S12 3.8355(12) 2_755 ?
Cs9 S13 3.5111(13) 3_766 ?
Cs9 N17 3.509(3) 2_745 ?
Cs9 N17 3.427(3) . ?
Cs9 N16 3.458(3) 2_745 ?
Cs9 N15 3.759(3) . ?
Cs9 C16 3.872(4) 2_745 ?
Cs9 C13 3.778(4) 3_766 ?
Cs9 C17 3.668(4) . ?
Cs9 C17 3.516(4) 2_745 ?
Co1 N4 1.965(3) . ?
Co1 N3 1.965(3) . ?
Co1 N2 1.968(3) . ?
Co1 N1 1.966(3) . ?
Co2 N7 1.981(3) . ?
Co2 N8 1.947(3) . ?
Co2 N5 1.988(3) . ?
Co2 N6 1.959(3) . ?
Co4 N17 1.953(3) . ?
Co4 N16 1.988(3) . ?
Co4 N15 1.956(3) . ?
Co4 N14 1.983(3) . ?
Co3 N12 1.945(3) . ?
Co3 N9 1.986(3) . ?
Co3 N10 1.977(3) . ?
Co3 N11 1.978(3) . ?
S1 C1 1.627(4) . ?
S4 C4 1.624(4) . ?
S16 C16 1.632(4) . ?
S2 C2 1.629(4) . ?
S14 C14 1.625(4) . ?
S15 C15 1.631(4) . ?
S7 C7 1.625(4) . ?
S3 C3 1.622(4) . ?
S10 C10 1.623(4) . ?
S6 C6 1.610(4) . ?
S9 C9 1.622(4) . ?
S5 C5 1.618(4) . ?
S11 C11 1.620(4) . ?
S8 C8 1.624(4) . ?
S12 C12 1.615(4) . ?
S17 C17 1.621(4) . ?
S13 C13 1.652(6) . ?
N12 C12 1.173(5) . ?
N7 C7 1.163(5) . ?
N8 C8 1.161(5) . ?
N17 C17 1.172(5) . ?
C3 N3 1.171(5) . ?
N16 C16 1.166(5) . ?
N4 C4 1.168(5) . ?
N5 C5 1.164(5) . ?
C11 N11 1.173(5) . ?
N9 C9 1.162(5) . ?
N15 C15 1.159(5) . ?
N10 C10 1.170(5) . ?
C6 N6 1.183(5) . ?
N14 C14 1.167(5) . ?
N2 C2 1.165(5) . ?
C13 N13 1.097(6) . ?
N1 C1 1.168(5) . ?

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
S4 Cs3 Co1 63.990(18) 2_646 . ?
S4 Cs3 S2 127.07(2) 2_646 2_656 ?
S4 Cs3 S9 56.44(2) 2_646 3_666 ?
S2 Cs3 Co1 63.269(17) 2_656 . ?
S7 Cs3 Co1 118.73(2) 3_676 . ?
S7 Cs3 Co1 91.258(19) . . ?
S7 Cs3 S4 122.72(2) . 2_646 ?
S7 Cs3 S4 156.16(2) 3_676 2_646 ?
S7 Cs3 S2 55.00(2) . 2_656 ?
S7 Cs3 S2 63.07(2) 3_676 2_656 ?
S7 Cs3 S7 81.08(2) 3_676 . ?
S7 Cs3 S9 179.10(2) . 3_666 ?
S7 Cs3 S9 99.77(2) 3_676 3_666 ?
S7 Cs3 S11 72.29(2) 3_676 2_655 ?
S7 Cs3 C3 83.05(6) 3_676 . ?
S7 Cs3 C1 137.95(6) 3_676 . ?
S9 Cs3 Co1 88.583(18) 3_666 . ?
S9 Cs3 S2 125.64(2) 3_666 2_656 ?
S5 Cs3 Co1 123.28(2) 3_666 . ?
S5 Cs3 S4 76.39(2) 3_666 2_646 ?
S5 Cs3 S2 132.22(2) 3_666 2_656 ?
S5 Cs3 S7 77.22(2) 3_666 . ?
S5 Cs3 S7 113.96(3) 3_666 3_676 ?
S5 Cs3 S9 102.13(3) 3_666 3_666 ?
S5 Cs3 S11 70.54(3) 3_666 2_655 ?
S5 Cs3 C3 159.13(6) 3_666 . ?
S5 Cs3 C1 79.04(6) 3_666 . ?
S11 Cs3 Co1 144.830(19) 2_655 . ?
S11 Cs3 S4 92.76(2) 2_655 2_646 ?
S11 Cs3 S2 135.08(2) 2_655 2_656 ?
S11 Cs3 S7 123.91(2) 2_655 . ?
S11 Cs3 S9 56.25(2) 2_655 3_666 ?
S11 Cs3 C1 145.18(6) 2_655 . ?
C3 Cs3 Co1 48.71(6) . . ?
C3 Cs3 S4 83.39(6) . 2_646 ?
C3 Cs3 S2 65.31(6) . 2_656 ?
C3 Cs3 S7 119.04(6) . . ?
C3 Cs3 S9 61.44(6) . 3_666 ?
C3 Cs3 S11 105.77(6) . 2_655 ?
C3 Cs3 C1 96.57(9) . . ?
N3 Cs3 Co1 29.65(6) . . ?
N3 Cs3 S4 71.48(6) . 2_646 ?
N3 Cs3 S2 65.24(6) . 2_656 ?
N3 Cs3 S7 111.86(6) . . ?
N3 Cs3 S7 99.74(6) . 3_676 ?
N3 Cs3 S9 68.33(6) . 3_666 ?
N3 Cs3 S5 146.20(6) . 3_666 ?
N3 Cs3 S11 120.60(6) . 2_655 ?
N3 Cs3 C3 19.50(8) . . ?
N3 Cs3 N1 59.37(8) . . ?
N3 Cs3 C1 77.43(8) . . ?
N1 Cs3 Co1 29.72(5) . . ?
N1 Cs3 S4 63.89(6) . 2_646 ?
N1 Cs3 S2 68.47(6) . 2_656 ?
N1 Cs3 S7 131.52(6) . 3_676 ?
N1 Cs3 S7 70.23(6) . . ?
N1 Cs3 S9 109.30(6) . 3_666 ?
N1 Cs3 S5 97.11(6) . 3_666 ?
N1 Cs3 S11 156.01(6) . 2_655 ?
N1 Cs3 C3 78.25(8) . . ?
N1 Cs3 C1 18.50(8) . . ?
C1 Cs3 Co1 47.87(6) . . ?
C1 Cs3 S4 63.26(6) . 2_646 ?
C1 Cs3 S2 78.52(6) . 2_656 ?
C1 Cs3 S7 62.32(6) . . ?
C1 Cs3 S9 116.99(6) . 3_666 ?
S9 Cs2 S16 94.93(2) 3_666 3_676 ?
C3 Cs2 S16 136.01(6) . 3_676 ?
C3 Cs2 S9 59.96(6) . 3_666 ?
C3 Cs2 C2 94.55(9) . . ?
N5 Cs2 S16 63.13(6) 2_656 3_676 ?
N5 Cs2 S9 142.48(6) 2_656 3_666 ?
N5 Cs2 C3 113.92(8) 2_656 . ?
N5 Cs2 N6 55.23(8) 2_656 2_656 ?
N5 Cs2 N11 94.72(8) 2_656 3_666 ?
N5 Cs2 C2 101.44(8) 2_656 . ?
N3 Cs2 S16 154.37(6) . 3_676 ?
N3 Cs2 S9 67.41(6) . 3_666 ?
N3 Cs2 C3 18.66(8) . . ?
N3 Cs2 N5 119.82(8) . 2_656 ?
N3 Cs2 N9 109.52(8) . 3_666 ?
N3 Cs2 N6 97.47(8) . 2_656 ?
N3 Cs2 N11 140.42(8) . 3_666 ?
N3 Cs2 N2 58.10(8) . . ?
N3 Cs2 C2 76.08(8) . . ?
N3 Cs2 C5 114.77(8) . 2_656 ?
N9 Cs2 S16 62.27(6) 3_666 3_676 ?
N9 Cs2 S9 45.26(6) 3_666 3_666 ?
N9 Cs2 C3 105.14(8) 3_666 . ?
N9 Cs2 N5 125.39(8) 3_666 2_656 ?
N9 Cs2 N6 98.41(8) 3_666 2_656 ?
N9 Cs2 N11 54.17(8) 3_666 3_666 ?
N9 Cs2 C2 112.15(8) 3_666 . ?
N6 Cs2 S16 62.18(6) 2_656 3_676 ?
N6 Cs2 S9 88.05(5) 2_656 3_666 ?
N6 Cs2 C3 80.20(8) 2_656 . ?
N6 Cs2 N11 119.22(8) 2_656 3_666 ?
N6 Cs2 C2 149.24(8) 2_656 . ?
N11 Cs2 S16 57.04(5) 3_666 3_676 ?
N11 Cs2 S9 97.63(6) 3_666 3_666 ?
N11 Cs2 C3 151.36(8) 3_666 . ?
N11 Cs2 C2 78.74(8) 3_666 . ?
N2 Cs2 S16 147.53(6) . 3_676 ?
N2 Cs2 S9 107.73(6) . 3_666 ?
N2 Cs2 C3 76.36(8) . . ?
N2 Cs2 N5 105.93(8) . 2_656 ?
N2 Cs2 N9 119.62(8) . 3_666 ?
N2 Cs2 N6 139.24(8) . 2_656 ?
N2 Cs2 N11 96.23(7) . 3_666 ?
N2 Cs2 C2 18.44(8) . . ?
C9 Cs2 S16 76.11(7) 3_666 3_676 ?
C9 Cs2 S9 25.45(7) 3_666 3_666 ?
C9 Cs2 C3 85.36(9) 3_666 . ?
C9 Cs2 N5 136.82(8) 3_666 2_656 ?
C9 Cs2 N3 91.06(9) 3_666 . ?
C9 Cs2 N9 19.81(8) 3_666 3_666 ?
C9 Cs2 N6 94.18(8) 3_666 2_656 ?
C9 Cs2 N11 73.09(9) 3_666 3_666 ?
C9 Cs2 N2 116.34(8) 3_666 . ?
C9 Cs2 C2 115.73(8) 3_666 . ?
C9 Cs2 C5 152.33(9) 3_666 2_656 ?
C2 Cs2 S16 129.44(6) . 3_676 ?
C2 Cs2 S9 115.66(6) . 3_666 ?
C5 Cs2 S16 76.24(7) 2_656 3_676 ?
C5 Cs2 S9 161.72(7) 2_656 3_666 ?
C5 Cs2 C3 115.85(8) 2_656 . ?
C5 Cs2 N5 19.67(8) 2_656 2_656 ?
C5 Cs2 N9 135.62(8) 2_656 3_666 ?
C5 Cs2 N6 73.68(8) 2_656 2_656 ?
C5 Cs2 N11 90.95(8) 2_656 3_666 ?
C5 Cs2 N2 87.20(9) 2_656 . ?
C5 Cs2 C2 81.77(9) 2_656 . ?
S15 Cs4 C4 131.02(6) 4_576 . ?
S15 Cs4 C6 62.00(6) 4_576 . ?
N7 Cs4 S15 60.30(6) . 4_576 ?
N7 Cs4 C4 153.20(8) . . ?
N7 Cs4 C6 72.81(8) . . ?
N7 Cs4 N11 95.33(8) . 4_576 ?
N7 Cs4 C10 140.25(8) . 4_576 ?
N7 Cs4 C1 75.01(8) . . ?
N4 Cs4 S15 149.32(6) . 4_576 ?
N4 Cs4 N7 143.74(8) . . ?
N4 Cs4 C4 18.31(8) . . ?
N4 Cs4 C6 131.77(8) . . ?
N4 Cs4 N6 141.06(8) . . ?
N4 Cs4 N11 96.65(7) . 4_576 ?
N4 Cs4 C10 76.01(8) . 4_576 ?
N4 Cs4 C1 76.05(8) . . ?
N4 Cs4 C7 125.68(9) . . ?
C4 Cs4 C6 133.45(8) . . ?
N10 Cs4 S15 67.18(6) 4_576 4_576 ?
N10 Cs4 N7 127.25(8) 4_576 . ?
N10 Cs4 N4 87.34(8) 4_576 . ?
N10 Cs4 C4 71.72(8) 4_576 . ?
N10 Cs4 C6 79.10(8) 4_576 . ?
N10 Cs4 N6 95.46(8) 4_576 . ?
N10 Cs4 N11 56.15(8) 4_576 4_576 ?
N10 Cs4 C10 19.26(8) 4_576 4_576 ?
N10 Cs4 N1 141.20(8) 4_576 . ?
N10 Cs4 C1 152.71(8) 4_576 . ?
N10 Cs4 C7 139.70(8) 4_576 . ?
N6 Cs4 S15 61.96(6) . 4_576 ?
N6 Cs4 N7 56.05(7) . . ?
N6 Cs4 C4 148.77(8) . . ?
N6 Cs4 C6 18.01(8) . . ?
N6 Cs4 N11 117.09(8) . 4_576 ?
N6 Cs4 C10 94.48(8) . 4_576 ?
N6 Cs4 C1 84.75(8) . . ?
N6 Cs4 C7 73.58(8) . . ?
N11 Cs4 S15 55.42(5) 4_576 4_576 ?
N11 Cs4 C4 79.99(8) 4_576 . ?
N11 Cs4 C6 112.46(8) 4_576 . ?
N11 Cs4 C10 73.63(8) 4_576 4_576 ?
N11 Cs4 C1 146.15(8) 4_576 . ?
C10 Cs4 S15 83.18(6) 4_576 4_576 ?
C10 Cs4 C4 63.96(8) 4_576 . ?
C10 Cs4 C6 76.55(8) 4_576 . ?
C10 Cs4 C1 133.45(8) 4_576 . ?
N1 Cs4 S15 151.29(6) . 4_576 ?
N1 Cs4 N7 91.00(8) . . ?
N1 Cs4 N4 57.35(8) . . ?
N1 Cs4 C4 75.21(8) . . ?
N1 Cs4 C6 111.19(8) . . ?
N1 Cs4 N6 102.60(8) . . ?
N1 Cs4 N11 135.81(8) . 4_576 ?
N1 Cs4 C10 123.83(8) . 4_576 ?
N1 Cs4 C1 19.21(8) . . ?
N1 Cs4 C7 78.81(8) . . ?
C1 Cs4 S15 133.89(6) . 4_576 ?
C1 Cs4 C4 94.14(9) . . ?
C1 Cs4 C6 95.84(8) . . ?
C7 Cs4 S15 73.65(7) . 4_576 ?
C7 Cs4 N7 19.10(8) . . ?
C7 Cs4 C4 134.21(9) . . ?
C7 Cs4 C6 91.02(9) . . ?
C7 Cs4 N11 93.82(8) . 4_576 ?
C7 Cs4 C10 156.79(9) . 4_576 ?
C7 Cs4 C1 66.48(9) . . ?
S1 Cs1 S10 133.10(2) 2_656 4_576 ?
S1 Cs1 S5 56.95(2) 2_656 2_656 ?
S1 Cs1 N5 113.99(5) 2_656 4_576 ?
S1 Cs1 C2 81.72(6) 2_656 . ?
S7 Cs1 S1 133.66(2) 4_576 2_656 ?
S7 Cs1 S10 93.17(2) 4_576 4_576 ?
S7 Cs1 S5 116.26(2) 4_576 4_576 ?
S7 Cs1 S5 76.75(2) 4_576 2_656 ?
S7 Cs1 N5 88.56(5) 4_576 4_576 ?
S7 Cs1 C2 72.14(6) 4_576 . ?
S10 Cs1 S5 169.91(2) 4_576 2_656 ?
S10 Cs1 N5 60.40(5) 4_576 4_576 ?
S5 Cs1 S1 70.14(2) 4_576 2_656 ?
S5 Cs1 S10 93.82(2) 4_576 4_576 ?
S5 Cs1 S5 91.09(2) 4_576 2_656 ?
S5 Cs1 N5 118.89(5) 2_656 4_576 ?
S5 Cs1 N5 44.11(5) 4_576 4_576 ?
S5 Cs1 C2 147.37(6) 4_576 . ?
N4 Cs1 S1 67.32(6) . 2_656 ?
N4 Cs1 S7 137.64(6) . 4_576 ?
N4 Cs1 S10 75.85(6) . 4_576 ?
N4 Cs1 S5 111.31(6) . 2_656 ?
N4 Cs1 S5 105.33(6) . 4_576 ?
N4 Cs1 N5 118.34(7) . 4_576 ?
N4 Cs1 C4 19.81(8) . . ?
N4 Cs1 N2 59.69(8) . . ?
N4 Cs1 C2 77.33(8) . . ?
N4 Cs1 C5 114.46(8) . 4_576 ?
N4 Cs1 C7 140.12(8) . 4_576 ?
C4 Cs1 S1 67.15(6) . 2_656 ?
C4 Cs1 S7 151.63(6) . 4_576 ?
C4 Cs1 S10 68.37(6) . 4_576 ?
C4 Cs1 S5 87.29(6) . 4_576 ?
C4 Cs1 S5 120.74(6) . 2_656 ?
C4 Cs1 N5 99.65(8) . 4_576 ?
C4 Cs1 C2 96.93(9) . . ?
N2 Cs1 S1 71.21(6) . 2_656 ?
N2 Cs1 S7 89.92(6) . 4_576 ?
N2 Cs1 S10 113.69(6) . 4_576 ?
N2 Cs1 S5 66.52(6) . 2_656 ?
N2 Cs1 S5 141.33(6) . 4_576 ?
N2 Cs1 N5 173.78(7) . 4_576 ?
N2 Cs1 C4 79.00(8) . . ?
N2 Cs1 C2 18.34(8) . . ?
N2 Cs1 C5 167.27(9) . 4_576 ?
N2 Cs1 C7 113.58(9) . 4_576 ?
C2 Cs1 S10 117.88(6) . 4_576 ?
C2 Cs1 S5 58.97(6) . 2_656 ?
C2 Cs1 N5 160.65(8) . 4_576 ?
C5 Cs1 S1 96.19(7) 4_576 2_656 ?
C5 Cs1 S7 100.52(6) 4_576 4_576 ?
C5 Cs1 S10 73.31(6) 4_576 4_576 ?
C5 Cs1 S5 26.24(7) 4_576 4_576 ?
C5 Cs1 S5 108.58(6) 4_576 2_656 ?
C5 Cs1 N5 17.88(8) 4_576 4_576 ?
C5 Cs1 C4 94.66(9) 4_576 . ?
C5 Cs1 C2 166.32(8) 4_576 . ?
C7 Cs1 S1 151.87(7) 4_576 2_656 ?
C7 Cs1 S7 26.98(7) 4_576 4_576 ?
C7 Cs1 S10 72.22(7) 4_576 4_576 ?
C7 Cs1 S5 98.25(7) 4_576 2_656 ?
C7 Cs1 S5 100.07(7) 4_576 4_576 ?
C7 Cs1 N5 63.66(8) 4_576 4_576 ?
C7 Cs1 C4 140.29(9) 4_576 . ?
C7 Cs1 C2 97.10(9) 4_576 . ?
C7 Cs1 C5 78.33(9) 4_576 4_576 ?
S14 Cs8 C9 101.36(6) 1_545 . ?
N12 Cs8 S14 173.05(6) . 1_545 ?
N12 Cs8 N16 93.16(8) . 1_545 ?
N12 Cs8 N14 140.95(7) . 1_545 ?
N12 Cs8 C9 75.76(8) . . ?
N16 Cs8 S14 93.77(6) 1_545 1_545 ?
N16 Cs8 N14 51.07(7) 1_545 1_545 ?
N16 Cs8 C9 109.69(8) 1_545 . ?
N9 Cs8 S14 119.87(6) . 1_545 ?
N9 Cs8 N12 57.38(8) . . ?
N9 Cs8 N16 106.17(8) . 1_545 ?
N9 Cs8 N14 158.09(8) . 3_766 ?
N9 Cs8 N14 138.58(8) . 1_545 ?
N9 Cs8 C9 18.51(8) . . ?
N9 Cs8 C12 76.32(9) . . ?
N9 Cs8 C16 87.72(9) . 1_545 ?
N9 Cs8 C13 77.52(11) . . ?
N9 Cs8 C14 134.50(9) . 1_545 ?
N9 Cs8 N13 59.93(9) . . ?
N14 Cs8 S14 69.83(6) 3_766 1_545 ?
N14 Cs8 S14 45.73(5) 1_545 1_545 ?
N14 Cs8 N12 110.44(8) 3_766 . ?
N14 Cs8 N16 91.93(8) 3_766 1_545 ?
N14 Cs8 N14 62.91(9) 3_766 1_545 ?
N14 Cs8 C9 157.43(8) 3_766 . ?
N14 Cs8 C9 126.24(8) 1_545 . ?
N14 Cs8 C12 94.60(9) 3_766 . ?
N14 Cs8 C16 108.71(9) 3_766 1_545 ?
N14 Cs8 N13 98.68(9) 3_766 . ?
C12 Cs8 S14 163.77(7) . 1_545 ?
C12 Cs8 N12 19.75(8) . . ?
C12 Cs8 N16 81.85(8) . 1_545 ?
C12 Cs8 N14 123.61(9) . 1_545 ?
C12 Cs8 C9 94.82(9) . . ?
C12 Cs8 C16 72.14(9) . 1_545 ?
C12 Cs8 N13 75.44(9) . . ?
C16 Cs8 S14 107.73(7) 1_545 1_545 ?
C16 Cs8 N12 78.91(8) 1_545 . ?
C16 Cs8 N16 19.09(8) 1_545 1_545 ?
C16 Cs8 N14 68.78(8) 1_545 1_545 ?
C16 Cs8 C9 93.70(9) 1_545 . ?
C13 Cs8 S14 108.93(7) . 1_545 ?
C13 Cs8 N12 64.62(9) . . ?
C13 Cs8 N16 151.64(9) . 1_545 ?
C13 Cs8 N14 140.40(10) . 1_545 ?
C13 Cs8 N14 80.71(11) . 3_766 ?
C13 Cs8 C9 82.90(11) . . ?
C13 Cs8 C12 71.60(10) . . ?
C13 Cs8 C16 143.13(9) . 1_545 ?
C13 Cs8 C14 129.01(10) . 1_545 ?
C13 Cs8 N13 18.77(10) . . ?
C14 Cs8 S14 26.80(7) 1_545 1_545 ?
C14 Cs8 N12 159.82(9) 1_545 . ?
C14 Cs8 N16 68.64(8) 1_545 1_545 ?
C14 Cs8 N14 18.94(8) 1_545 1_545 ?
C14 Cs8 N14 63.44(8) 1_545 3_766 ?
C14 Cs8 C9 117.71(9) 1_545 . ?
C14 Cs8 C12 141.49(10) 1_545 . ?
C14 Cs8 C16 84.98(9) 1_545 1_545 ?
C14 Cs8 N13 135.73(10) 1_545 . ?
N13 Cs8 S14 110.52(7) . 1_545 ?
N13 Cs8 N12 62.53(9) . . ?
N13 Cs8 N16 155.57(9) . 1_545 ?
N13 Cs8 N14 152.51(9) . 1_545 ?
N13 Cs8 C9 64.13(9) . . ?
N13 Cs8 C16 138.69(10) . 1_545 ?
S14 Cs5 Co2 127.006(18) . . ?
S14 Cs5 S8 57.86(2) . . ?
S15 Cs5 Co2 54.846(18) 4_576 . ?
S15 Cs5 S14 108.74(2) 4_576 . ?
S15 Cs5 S6 165.97(2) 4_576 4_575 ?
S15 Cs5 S11 62.58(2) 4_576 4_576 ?
S15 Cs5 S8 79.90(2) 4_576 . ?
S15 Cs5 S17 67.33(3) 4_576 3_776 ?
S10 Cs5 Co2 58.046(18) . . ?
S10 Cs5 S14 109.23(2) . . ?
S10 Cs5 S15 112.88(2) . 4_576 ?
S10 Cs5 S6 75.74(2) . 4_575 ?
S10 Cs5 S11 124.59(2) . 4_576 ?
S10 Cs5 S8 76.44(2) . . ?
S10 Cs5 S17 171.00(3) . 3_776 ?
S6 Cs5 Co2 132.695(19) 4_575 . ?
S6 Cs5 S14 57.28(2) 4_575 . ?
S6 Cs5 S11 122.71(2) 4_575 4_576 ?
S6 Cs5 S8 91.98(2) 4_575 . ?
S9 Cs5 Co2 135.494(19) 1_565 . ?
S9 Cs5 S14 97.41(2) 1_565 . ?
S9 Cs5 S15 118.41(2) 1_565 4_576 ?
S9 Cs5 S10 108.87(3) 1_565 . ?
S9 Cs5 S6 66.09(2) 1_565 4_575 ?
S9 Cs5 S11 56.73(2) 1_565 4_576 ?
S9 Cs5 S8 154.21(2) 1_565 . ?
S9 Cs5 S17 77.80(3) 1_565 3_776 ?
S9 Cs5 N7 107.89(6) 1_565 . ?
S11 Cs5 Co2 93.791(18) 4_576 . ?
S11 Cs5 S14 124.86(2) 4_576 . ?
S11 Cs5 S8 141.50(2) 4_576 . ?
S8 Cs5 Co2 69.294(16) . . ?
S17 Cs5 Co2 121.61(2) 3_776 . ?
S17 Cs5 S14 63.19(2) 3_776 . ?
S17 Cs5 S6 102.36(3) 3_776 4_575 ?
S17 Cs5 S11 63.97(2) 3_776 4_576 ?
S17 Cs5 S8 94.94(3) 3_776 . ?
N7 Cs5 Co2 27.67(5) . . ?
N7 Cs5 S14 154.68(6) . . ?
N7 Cs5 S15 60.06(5) . 4_576 ?
N7 Cs5 S10 61.90(5) . . ?
N7 Cs5 S6 132.91(5) . 4_575 ?
N7 Cs5 S11 72.54(6) . 4_576 ?
N7 Cs5 S8 96.91(6) . . ?
N7 Cs5 S17 122.62(6) . 3_776 ?
N8 Cs5 Co2 27.05(5) . . ?
N8 Cs5 S14 100.17(5) . . ?
N8 Cs5 S15 61.67(5) . 4_576 ?
N8 Cs5 S10 58.68(5) . . ?
N8 Cs5 S6 118.90(5) . 4_575 ?
N8 Cs5 S9 161.17(5) . 1_565 ?
N8 Cs5 S11 116.40(5) . 4_576 ?
N8 Cs5 S8 42.33(5) . . ?
N8 Cs5 S17 116.37(6) . 3_776 ?
N8 Cs5 N7 54.59(7) . . ?
C8 Cs5 Co2 45.95(6) . . ?
C8 Cs5 S14 81.21(7) . . ?
C8 Cs5 S15 68.54(6) . 4_576 ?
C8 Cs5 S10 65.31(6) . . ?
C8 Cs5 S6 107.62(6) . 4_575 ?
C8 Cs5 S9 172.84(6) . 1_565 ?
C8 Cs5 S11 129.67(6) . 4_576 ?
C8 Cs5 S8 23.37(6) . . ?
C8 Cs5 S17 107.54(6) . 3_776 ?
C8 Cs5 N7 73.55(8) . . ?
C8 Cs5 N8 18.96(8) . . ?
S6 Cs6 C10 68.32(6) 4_575 . ?
S8 Cs6 S6 96.20(2) . 4_575 ?
S8 Cs6 C10 83.17(6) . . ?
S13 Cs6 S6 111.36(3) 3_766 4_575 ?
S13 Cs6 S6 168.37(3) . 4_575 ?
S13 Cs6 S8 72.17(3) . . ?
S13 Cs6 S8 126.02(3) 3_766 . ?
S13 Cs6 S13 76.62(3) 3_766 . ?
S13 Cs6 N15 54.89(6) 3_766 . ?
S13 Cs6 N14 59.54(5) 3_766 . ?
S13 Cs6 C10 149.58(6) 3_766 . ?
S13 Cs6 C10 109.41(6) . . ?
N12 Cs6 S6 115.30(6) . 4_575 ?
N12 Cs6 S8 129.82(6) . . ?
N12 Cs6 S13 73.89(6) . . ?
N12 Cs6 S13 78.95(6) . 3_766 ?
N12 Cs6 N15 76.64(7) . . ?
N12 Cs6 N10 57.26(8) . . ?
N12 Cs6 N14 126.77(7) . . ?
N12 Cs6 C10 74.56(8) . . ?
N12 Cs6 N13 62.68(9) . . ?
N15 Cs6 S6 63.97(5) . 4_575 ?
N15 Cs6 S8 153.27(5) . . ?
N15 Cs6 S13 126.91(6) . . ?
N15 Cs6 C10 103.80(8) . . ?
N10 Cs6 S6 75.62(6) . 4_575 ?
N10 Cs6 S8 98.69(6) . . ?
N10 Cs6 S13 132.02(6) . 3_766 ?
N10 Cs6 S13 105.74(6) . . ?
N10 Cs6 N15 93.57(7) . . ?
N10 Cs6 N14 132.69(7) . . ?
N10 Cs6 C10 17.99(8) . . ?
N10 Cs6 N13 63.14(9) . . ?
N14 Cs6 S6 60.40(5) . 4_575 ?
N14 Cs6 S8 102.31(5) . . ?
N14 Cs6 S13 120.91(5) . . ?
N14 Cs6 N15 53.08(7) . . ?
N14 Cs6 C10 128.72(7) . . ?
C13 Cs6 S6 148.90(10) . 4_575 ?
C13 Cs6 S8 67.63(7) . . ?
C13 Cs6 S13 26.39(10) . . ?
C13 Cs6 S13 99.44(9) . 3_766 ?
C13 Cs6 N12 65.46(9) . . ?
C13 Cs6 N15 138.24(9) . . ?
C13 Cs6 N10 80.68(11) . . ?
C13 Cs6 N14 146.61(11) . . ?
C13 Cs6 C10 83.02(11) . . ?
C13 Cs6 C14 140.99(10) . . ?
C13 Cs6 N13 18.63(10) . . ?
C14 Cs6 S6 56.31(6) . 4_575 ?
C14 Cs6 S8 84.19(7) . . ?
C14 Cs6 S13 75.25(7) . 3_766 ?
C14 Cs6 S13 120.54(6) . . ?
C14 Cs6 N12 145.61(8) . . ?
C14 Cs6 N15 70.03(8) . . ?
C14 Cs6 N10 131.79(8) . . ?
C14 Cs6 N14 19.05(8) . . ?
C14 Cs6 C10 121.09(8) . . ?
C14 Cs6 N13 150.45(10) . . ?
N13 Cs6 S6 131.16(7) . 4_575 ?
N13 Cs6 S8 67.16(7) . . ?
N13 Cs6 S13 115.39(7) . 3_766 ?
N13 Cs6 S13 45.02(7) . . ?
N13 Cs6 N15 139.24(9) . . ?
N13 Cs6 N14 163.57(9) . . ?
N13 Cs6 C10 64.39(9) . . ?
S16 Cs7 S10 115.66(2) 4_576 . ?
S16 Cs7 S9 128.26(2) 4_576 . ?
S16 Cs7 S17 69.60(2) 4_576 3_766 ?
S16 Cs7 N8 61.70(5) 4_576 . ?
S16 Cs7 C10 137.01(6) 4_576 . ?
S16 Cs7 C8 66.73(5) 4_576 . ?
S16 Cs7 C5 75.32(6) 4_576 . ?
S10 Cs7 S9 111.29(2) . . ?
S10 Cs7 S17 159.90(2) . 3_766 ?
S10 Cs7 C10 25.22(6) . . ?
S10 Cs7 C8 60.90(5) . . ?
S9 Cs7 S17 73.94(2) . 3_766 ?
S9 Cs7 C8 162.49(6) . . ?
S11 Cs7 S16 74.92(2) 4_566 4_576 ?
S11 Cs7 S10 135.63(2) 4_566 . ?
S11 Cs7 S9 56.35(2) 4_566 . ?
S11 Cs7 S17 63.92(2) 4_566 3_766 ?
S11 Cs7 N8 129.23(5) 4_566 . ?
S11 Cs7 C10 139.88(6) 4_566 . ?
S11 Cs7 C8 140.70(6) 4_566 . ?
S11 Cs7 C5 71.02(6) 4_566 . ?
S17 Cs7 C8 108.14(6) 3_766 . ?
N8 Cs7 S10 56.95(5) . . ?
N8 Cs7 S9 168.05(5) . . ?
N8 Cs7 S17 117.79(5) . 3_766 ?
N8 Cs7 C10 75.33(8) . . ?
N8 Cs7 C8 17.37(7) . . ?
N8 Cs7 C5 73.46(8) . . ?
N5 Cs7 S16 66.34(6) . 4_576 ?
N5 Cs7 S10 64.43(6) . . ?
N5 Cs7 S9 119.86(6) . . ?
N5 Cs7 S11 84.85(6) . 4_566 ?
N5 Cs7 S17 131.12(6) . 3_766 ?
N5 Cs7 N8 55.16(8) . . ?
N5 Cs7 C9 131.58(8) . . ?
N5 Cs7 C10 88.81(8) . . ?
N5 Cs7 C8 72.51(8) . . ?
N5 Cs7 C5 18.42(8) . . ?
C9 Cs7 S16 149.27(6) . 4_576 ?
C9 Cs7 S10 95.00(6) . . ?
C9 Cs7 S9 25.49(6) . . ?
C9 Cs7 S11 81.77(7) . 4_566 ?
C9 Cs7 S17 82.35(6) . 3_766 ?
C9 Cs7 N8 147.42(8) . . ?
C9 Cs7 C10 73.21(8) . . ?
C9 Cs7 C8 137.08(8) . . ?
C9 Cs7 C5 115.69(8) . . ?
C10 Cs7 S9 94.26(6) . . ?
C10 Cs7 S17 139.30(6) . 3_766 ?
C10 Cs7 C8 72.68(8) . . ?
N13 Cs7 S16 112.43(9) . 4_576 ?
N13 Cs7 S10 87.91(8) . . ?
N13 Cs7 S9 89.30(8) . . ?
N13 Cs7 S11 129.83(8) . 4_566 ?
N13 Cs7 S17 72.54(8) . 3_766 ?
N13 Cs7 N8 92.20(9) . . ?
N13 Cs7 N5 144.86(10) . . ?
N13 Cs7 C9 68.52(11) . . ?
N13 Cs7 C10 68.44(10) . . ?
N13 Cs7 C8 75.21(10) . . ?
N13 Cs7 C5 158.47(9) . . ?
C5 Cs7 S10 70.88(6) . . ?
C5 Cs7 S9 101.52(6) . . ?
C5 Cs7 S17 128.20(6) . 3_766 ?
C5 Cs7 C10 92.02(8) . . ?
C5 Cs7 C8 90.77(8) . . ?
S14 Cs9 S8 118.64(2) 4_575 3_766 ?
S14 Cs9 S12 57.29(2) 4_575 2_755 ?
S14 Cs9 N15 104.72(5) 4_575 . ?
S14 Cs9 C16 80.85(6) 4_575 2_745 ?
S14 Cs9 C13 176.74(7) 4_575 3_766 ?
S8 Cs9 S12 127.39(2) 3_766 2_755 ?
S8 Cs9 N15 122.02(5) 3_766 . ?
S8 Cs9 C16 65.78(6) 3_766 2_745 ?
S8 Cs9 C13 63.09(7) 3_766 3_766 ?
S12 Cs9 C16 61.82(6) 2_755 2_745 ?
S13 Cs9 S14 155.93(3) 3_766 4_575 ?
S13 Cs9 S8 74.43(3) 3_766 3_766 ?
S13 Cs9 S12 133.12(3) 3_766 2_755 ?
S13 Cs9 N15 53.29(5) 3_766 . ?
S13 Cs9 C16 123.08(6) 3_766 2_745 ?
S13 Cs9 C13 25.87(8) 3_766 3_766 ?
S13 Cs9 C17 116.04(7) 3_766 2_745 ?
S13 Cs9 C17 67.73(6) 3_766 . ?
N17 Cs9 S14 57.23(5) 2_745 4_575 ?
N17 Cs9 S14 119.75(6) . 4_575 ?
N17 Cs9 S8 63.90(5) 2_745 3_766 ?
N17 Cs9 S8 119.16(6) . 3_766 ?
N17 Cs9 S12 75.08(6) . 2_755 ?
N17 Cs9 S12 102.86(6) 2_745 2_755 ?
N17 Cs9 S13 58.89(6) . 3_766 ?
N17 Cs9 S13 123.47(6) 2_745 3_766 ?
N17 Cs9 N17 176.92(5) . 2_745 ?
N17 Cs9 N16 125.51(8) . 2_745 ?
N17 Cs9 N15 54.91(7) . . ?
N17 Cs9 N15 124.30(7) 2_745 . ?
N17 Cs9 C16 72.01(8) 2_745 2_745 ?
N17 Cs9 C16 108.62(8) . 2_745 ?
N17 Cs9 C13 125.25(8) 2_745 3_766 ?
N17 Cs9 C13 57.80(8) . 3_766 ?
N17 Cs9 C17 18.62(8) . . ?
N17 Cs9 C17 161.96(8) 2_745 . ?
N17 Cs9 C17 159.39(8) . 2_745 ?
N17 Cs9 C17 19.21(8) 2_745 2_745 ?
N16 Cs9 S14 70.80(6) 2_745 4_575 ?
N16 Cs9 S8 62.42(6) 2_745 3_766 ?
N16 Cs9 S12 68.81(6) 2_745 2_755 ?
N16 Cs9 S13 131.43(6) 2_745 3_766 ?
N16 Cs9 N17 54.98(8) 2_745 2_745 ?
N16 Cs9 N15 175.23(7) 2_745 . ?
N16 Cs9 C16 17.13(8) 2_745 2_745 ?
N16 Cs9 C13 108.60(10) 2_745 3_766 ?
N16 Cs9 C17 73.78(9) 2_745 2_745 ?
N16 Cs9 C17 107.02(8) 2_745 . ?
N15 Cs9 S12 107.58(5) . 2_755 ?
N15 Cs9 C16 163.37(8) . 2_745 ?
N15 Cs9 C13 75.78(9) . 3_766 ?
C13 Cs9 S12 119.45(7) 3_766 2_755 ?
C13 Cs9 C16 97.79(10) 3_766 2_745 ?
C17 Cs9 S14 119.35(6) . 4_575 ?
C17 Cs9 S14 55.51(6) 2_745 4_575 ?
C17 Cs9 S8 110.92(6) . 3_766 ?
C17 Cs9 S8 74.37(6) 2_745 3_766 ?
C17 Cs9 S12 110.17(6) 2_745 2_755 ?
C17 Cs9 S12 65.64(6) . 2_755 ?
C17 Cs9 N15 73.52(8) . . ?
C17 Cs9 N15 105.22(8) 2_745 . ?
C17 Cs9 C16 90.05(9) . 2_745 ?
C17 Cs9 C16 90.90(9) 2_745 2_745 ?
C17 Cs9 C13 127.60(9) 2_745 3_766 ?
C17 Cs9 C13 57.58(9) . 3_766 ?
C17 Cs9 C17 174.49(6) 2_745 . ?
Cs3 Co1 Cs2 88.407(11) . . ?
Cs3 Co1 Cs4 90.848(11) . . ?
Cs2 Co1 Cs4 178.010(15) . . ?
Cs1 Co1 Cs3 176.343(15) . . ?
Cs1 Co1 Cs2 90.526(11) . . ?
Cs1 Co1 Cs4 90.330(11) . . ?
N4 Co1 Cs3 123.22(9) . . ?
N4 Co1 Cs2 126.28(9) . . ?
N4 Co1 Cs4 55.60(9) . . ?
N4 Co1 Cs1 55.04(9) . . ?
N4 Co1 N3 104.85(13) . . ?
N4 Co1 N2 112.67(13) . . ?
N4 Co1 N1 110.17(13) . . ?
N3 Co1 Cs3 55.68(9) . . ?
N3 Co1 Cs2 55.34(9) . . ?
N3 Co1 Cs4 125.52(9) . . ?
N3 Co1 Cs1 121.00(9) . . ?
N3 Co1 N2 112.19(13) . . ?
N3 Co1 N1 112.69(13) . . ?
N2 Co1 Cs3 124.11(9) . . ?
N2 Co1 Cs2 56.87(9) . . ?
N2 Co1 Cs4 122.29(9) . . ?
N2 Co1 Cs1 57.79(9) . . ?
N1 Co1 Cs3 57.01(9) . . ?
N1 Co1 Cs2 123.54(9) . . ?
N1 Co1 Cs4 54.59(9) . . ?
N1 Co1 Cs1 126.27(9) . . ?
N1 Co1 N2 104.46(13) . . ?
Cs2 Co2 Cs5 177.089(15) 2_646 . ?
Cs4 Co2 Cs2 88.674(11) . 2_646 ?
Cs4 Co2 Cs5 91.285(11) . . ?
Cs4 Co2 Cs7 170.720(15) . . ?
Cs7 Co2 Cs2 84.038(11) . 2_646 ?
Cs7 Co2 Cs5 95.701(11) . . ?
N7 Co2 Cs2 120.91(10) . 2_646 ?
N7 Co2 Cs4 57.19(9) . . ?
N7 Co2 Cs5 56.86(10) . . ?
N7 Co2 Cs7 122.42(10) . . ?
N7 Co2 N5 100.73(13) . . ?
N8 Co2 Cs2 126.41(9) . 2_646 ?
N8 Co2 Cs4 129.38(10) . . ?
N8 Co2 Cs5 55.51(9) . . ?
N8 Co2 Cs7 59.88(9) . . ?
N8 Co2 N7 111.99(13) . . ?
N8 Co2 N5 110.20(13) . . ?
N8 Co2 N6 113.38(13) . . ?
N5 Co2 Cs2 53.75(9) . 2_646 ?
N5 Co2 Cs4 120.30(9) . . ?
N5 Co2 Cs5 124.03(9) . . ?
N5 Co2 Cs7 50.50(9) . . ?
N6 Co2 Cs2 54.72(9) . 2_646 ?
N6 Co2 Cs4 54.37(9) . . ?
N6 Co2 Cs5 127.31(10) . . ?
N6 Co2 Cs7 124.18(10) . . ?
N6 Co2 N7 111.39(13) . . ?
N6 Co2 N5 108.36(13) . . ?
Cs8 Co4 Cs6 80.487(10) 3_766 . ?
Cs9 Co4 Cs8 96.735(12) . 3_766 ?
Cs9 Co4 Cs8 99.904(12) 2_755 3_766 ?
Cs9 Co4 Cs6 93.177(11) . . ?
Cs9 Co4 Cs6 176.869(14) 2_755 . ?
Cs9 Co4 Cs9 89.865(10) . 2_755 ?
N17 Co4 Cs8 67.02(9) . 3_766 ?
N17 Co4 Cs6 127.31(9) . . ?
N17 Co4 Cs9 53.49(9) . . ?
N17 Co4 Cs9 55.38(9) . 2_755 ?
N17 Co4 N16 109.40(13) . . ?
N17 Co4 N15 116.58(13) . . ?
N17 Co4 N14 114.71(13) . . ?
N16 Co4 Cs8 124.75(9) . 3_766 ?
N16 Co4 Cs6 123.23(10) . . ?
N16 Co4 Cs9 54.02(10) . 2_755 ?
N16 Co4 Cs9 126.30(9) . . ?
N15 Co4 Cs8 128.64(10) . 3_766 ?
N15 Co4 Cs6 56.22(9) . . ?
N15 Co4 Cs9 124.88(10) . 2_755 ?
N15 Co4 Cs9 63.26(10) . . ?
N15 Co4 N16 103.11(14) . . ?
N15 Co4 N14 109.53(13) . . ?
N14 Co4 Cs8 48.14(9) . 3_766 ?
N14 Co4 Cs6 54.86(9) . . ?
N14 Co4 Cs9 131.87(9) . . ?
N14 Co4 Cs9 123.20(9) . 2_755 ?
N14 Co4 N16 101.83(13) . . ?
Cs4 Co3 Cs2 91.945(11) 4_575 3_666 ?
Cs8 Co3 Cs2 86.202(11) . 3_666 ?
Cs8 Co3 Cs4 174.455(15) . 4_575 ?
Cs8 Co3 Cs6 88.371(11) . . ?
Cs6 Co3 Cs2 168.176(15) . 3_666 ?
Cs6 Co3 Cs4 92.475(12) . 4_575 ?
N12 Co3 Cs2 127.91(9) . 3_666 ?
N12 Co3 Cs4 126.71(9) . 4_575 ?
N12 Co3 Cs8 58.01(9) . . ?
N12 Co3 Cs6 56.24(9) . . ?
N12 Co3 N9 110.56(13) . . ?
N12 Co3 N10 113.03(13) . . ?
N12 Co3 N11 114.84(13) . . ?
N9 Co3 Cs2 51.46(9) . 3_666 ?
N9 Co3 Cs4 122.46(9) . 4_575 ?
N9 Co3 Cs8 52.60(9) . . ?
N9 Co3 Cs6 117.29(10) . . ?
N10 Co3 Cs2 118.54(10) . 3_666 ?
N10 Co3 Cs4 52.26(9) . 4_575 ?
N10 Co3 Cs8 124.43(9) . . ?
N10 Co3 Cs6 57.00(9) . . ?
N10 Co3 N9 103.05(13) . . ?
N10 Co3 N11 109.61(13) . . ?
N11 Co3 Cs2 53.35(9) . 3_666 ?
N11 Co3 Cs4 58.11(9) . 4_575 ?
N11 Co3 Cs8 123.99(9) . . ?
N11 Co3 Cs6 137.52(9) . . ?
N11 Co3 N9 104.79(13) . . ?
Cs2 S1 Cs1 111.10(2) 2_646 4_575 ?
Cs1 S1 Cs2 97.86(2) 2_646 2_646 ?
Cs1 S1 Cs1 84.17(2) 2_646 4_575 ?
C1 S1 Cs2 119.38(13) . 2_646 ?
C1 S1 Cs1 121.46(13) . 4_575 ?
C1 S1 Cs1 114.57(13) . 2_646 ?
Cs3 S4 Cs2 94.01(2) 2_656 2_656 ?
C4 S4 Cs3 121.68(13) . 2_656 ?
C4 S4 Cs2 115.81(13) . 2_656 ?
Cs2 S16 Cs8 97.15(2) 3_676 1_565 ?
Cs7 S16 Cs2 98.57(2) 4_575 3_676 ?
Cs7 S16 Cs8 164.23(3) 4_575 1_565 ?
C16 S16 Cs2 130.14(14) . 3_676 ?
C16 S16 Cs8 63.97(13) . 1_565 ?
C16 S16 Cs7 105.98(13) . 4_575 ?
Cs3 S2 Cs3 88.69(2) 2_646 4_576 ?
Cs3 S2 Cs4 96.74(2) 2_646 2_646 ?
Cs4 S2 Cs3 110.55(2) 2_646 4_576 ?
C2 S2 Cs3 115.37(14) . 2_646 ?
C2 S2 Cs3 119.75(13) . 4_576 ?
C2 S2 Cs4 119.22(13) . 2_646 ?
Cs8 S14 Cs5 96.28(2) 1_565 . ?
Cs8 S14 Cs6 116.13(3) 1_565 . ?
Cs8 S14 Cs9 127.14(3) 1_565 4_576 ?
Cs5 S14 Cs6 85.92(2) . . ?
Cs9 S14 Cs5 93.11(2) 4_576 . ?
Cs9 S14 Cs6 116.35(3) 4_576 . ?
C14 S14 Cs8 67.58(13) . 1_565 ?
C14 S14 Cs5 130.30(13) . . ?
C14 S14 Cs6 63.74(13) . . ?
C14 S14 Cs9 134.80(13) . 4_576 ?
Cs5 S15 Cs4 112.31(3) 4_575 4_575 ?
C15 S15 Cs4 126.51(13) . 4_575 ?
C15 S15 Cs5 103.21(13) . 4_575 ?
Cs3 S7 Cs3 98.92(2) 3_676 . ?
Cs3 S7 Cs4 116.20(3) 3_676 . ?
Cs3 S7 Cs4 93.63(2) . . ?
Cs3 S7 Cs1 119.71(3) 3_676 4_575 ?
Cs1 S7 Cs3 101.97(3) 4_575 . ?
Cs1 S7 Cs4 118.03(3) 4_575 . ?
C7 S7 Cs3 120.58(14) . 3_676 ?
C7 S7 Cs3 137.57(14) . . ?
C7 S7 Cs4 56.81(13) . . ?
C7 S7 Cs1 72.92(13) . 4_575 ?
Cs4 S3 Cs1 94.90(2) 2_656 2_656 ?
C3 S3 Cs4 112.43(13) . 2_656 ?
C3 S3 Cs1 119.15(14) . 2_656 ?
Cs1 S10 Cs7 100.60(2) 4_575 . ?
Cs5 S10 Cs1 110.42(3) . 4_575 ?
Cs5 S10 Cs7 118.21(3) . . ?
C10 S10 Cs1 125.02(13) . 4_575 ?
C10 S10 Cs5 117.92(13) . . ?
C10 S10 Cs7 78.90(13) . . ?
Cs5 S6 Cs8 93.01(2) 4_576 4_566 ?
Cs5 S6 Cs6 87.44(2) 4_576 4_576 ?
Cs6 S6 Cs8 110.84(3) 4_576 4_566 ?
C6 S6 Cs8 110.48(13) . 4_566 ?
C6 S6 Cs5 135.34(14) . 4_576 ?
C6 S6 Cs6 116.24(13) . 4_576 ?
Cs3 S9 Cs2 95.87(2) 3_666 3_666 ?
Cs3 S9 Cs7 92.08(2) 3_666 . ?
Cs5 S9 Cs3 102.41(2) 1_545 3_666 ?
Cs5 S9 Cs2 129.52(3) 1_545 3_666 ?
Cs5 S9 Cs7 102.03(3) 1_545 . ?
Cs7 S9 Cs2 124.06(3) . 3_666 ?
C9 S9 Cs3 129.60(13) . 3_666 ?
C9 S9 Cs2 61.54(13) . 3_666 ?
C9 S9 Cs5 127.13(14) . 1_545 ?
C9 S9 Cs7 71.10(13) . . ?
Cs3 S5 Cs2 126.89(3) 3_666 2_646 ?
Cs3 S5 Cs1 110.45(3) 3_666 4_575 ?
Cs3 S5 Cs1 103.49(3) 3_666 2_646 ?
Cs1 S5 Cs2 118.70(3) 4_575 2_646 ?
Cs1 S5 Cs2 96.54(2) 2_646 2_646 ?
Cs1 S5 Cs1 88.91(2) 4_575 2_646 ?
C5 S5 Cs3 126.75(14) . 3_666 ?
C5 S5 Cs2 59.76(13) . 2_646 ?
C5 S5 Cs1 70.19(13) . 4_575 ?
C5 S5 Cs1 129.43(14) . 2_646 ?
Cs3 S11 Cs5 101.54(3) 2_645 4_575 ?
Cs7 S11 Cs3 96.68(2) 4_565 2_645 ?
Cs7 S11 Cs5 101.71(3) 4_565 4_575 ?
C11 S11 Cs3 131.07(14) . 2_645 ?
C11 S11 Cs5 115.43(14) . 4_575 ?
C11 S11 Cs7 105.39(13) . 4_565 ?
Cs6 S8 Cs5 82.25(2) . . ?
Cs6 S8 Cs9 104.00(3) . 3_766 ?
Cs6 S8 Cs9 112.26(3) . 4_576 ?
Cs9 S8 Cs5 85.39(2) 4_576 . ?
Cs9 S8 Cs5 167.35(3) 3_766 . ?
Cs9 S8 Cs9 101.96(2) 3_766 4_576 ?
C8 S8 Cs5 59.29(13) . . ?
C8 S8 Cs6 112.71(13) . . ?
C8 S8 Cs9 108.07(13) . 3_766 ?
C8 S8 Cs9 116.38(14) . 4_576 ?
Cs8 S12 Cs6 94.08(3) . 3_766 ?
Cs8 S12 Cs9 103.28(3) . 2_745 ?
Cs9 S12 Cs6 111.46(3) 2_745 3_766 ?
C12 S12 Cs8 63.46(14) . . ?
C12 S12 Cs6 115.42(14) . 3_766 ?
C12 S12 Cs9 131.79(14) . 2_745 ?
Cs5 S17 Cs7 99.96(3) 3_776 3_766 ?
Cs5 S17 Cs9 89.07(2) 3_776 2_755 ?
Cs7 S17 Cs9 169.10(3) 3_766 2_755 ?
C17 S17 Cs5 119.64(14) . 3_776 ?
C17 S17 Cs7 110.84(14) . 3_766 ?
C17 S17 Cs9 58.87(14) . 2_755 ?
Cs6 S13 Cs8 98.66(3) 3_766 . ?
Cs6 S13 Cs8 96.46(3) . . ?
Cs6 S13 Cs6 103.38(3) 3_766 . ?
Cs6 S13 Cs9 125.72(4) 3_766 3_766 ?
Cs9 S13 Cs8 118.60(3) 3_766 . ?
Cs9 S13 Cs6 109.40(3) 3_766 . ?
C13 S13 Cs8 57.92(15) . . ?
C13 S13 Cs6 148.03(15) . 3_766 ?
C13 S13 Cs6 62.62(15) . . ?
C13 S13 Cs9 86.14(15) . 3_766 ?
Cs6 N12 Cs8 111.66(9) . . ?
Co3 N12 Cs8 93.48(11) . . ?
Co3 N12 Cs6 95.38(11) . . ?
C12 N12 Cs8 75.6(2) . . ?
C12 N12 Cs6 106.4(3) . . ?
C12 N12 Co3 157.9(3) . . ?
Cs4 N7 Cs1 128.48(9) . 4_575 ?
Cs4 N7 Cs5 116.22(9) . . ?
Cs5 N7 Cs1 109.02(8) . 4_575 ?
Co2 N7 Cs4 94.49(11) . . ?
Co2 N7 Cs1 104.71(12) . 4_575 ?
Co2 N7 Cs5 95.47(11) . . ?
C7 N7 Cs4 80.1(2) . . ?
C7 N7 Cs1 63.7(2) . 4_575 ?
C7 N7 Cs5 107.0(3) . . ?
C7 N7 Co2 157.0(3) . . ?
Cs5 N8 Cs7 121.82(9) . . ?
Co2 N8 Cs5 97.45(11) . . ?
Co2 N8 Cs7 92.51(11) . . ?
C8 N8 Cs5 80.1(2) . . ?
C8 N8 Cs7 93.5(2) . . ?
C8 N8 Co2 173.9(3) . . ?
Cs9 N17 Cs9 118.44(9) . 2_755 ?
Co4 N17 Cs9 97.36(11) . 2_755 ?
Co4 N17 Cs9 99.25(11) . . ?
C17 N17 Cs9 80.7(2) . 2_755 ?
C17 N17 Cs9 92.4(2) . . ?
C17 N17 Co4 167.5(3) . . ?
Cs3 C3 Cs2 102.41(9) . . ?
S3 C3 Cs3 108.65(16) . . ?
S3 C3 Cs2 112.86(16) . . ?
N3 C3 Cs3 69.3(2) . . ?
N3 C3 Cs2 65.6(2) . . ?
N3 C3 S3 176.7(4) . . ?
Cs9 N16 Cs8 116.03(9) 2_755 1_565 ?
Co4 N16 Cs8 103.91(12) . 1_565 ?
Co4 N16 Cs9 98.25(12) . 2_755 ?
C16 N16 Cs8 73.6(2) . 1_565 ?
C16 N16 Cs9 102.0(3) . 2_755 ?
C16 N16 Co4 158.5(3) . . ?
Cs1 N4 Cs4 118.29(9) . . ?
Co1 N4 Cs4 95.70(11) . . ?
Co1 N4 Cs1 95.17(11) . . ?
C4 N4 Cs4 96.5(2) . . ?
C4 N4 Cs1 90.2(2) . . ?
C4 N4 Co1 162.4(3) . . ?
Cs2 N5 Cs1 128.05(9) 2_646 4_575 ?
Cs7 N5 Cs2 113.17(9) . 2_646 ?
Cs7 N5 Cs1 106.53(8) . 4_575 ?
Co2 N5 Cs2 98.42(11) . 2_646 ?
Co2 N5 Cs1 104.88(12) . 4_575 ?
Co2 N5 Cs7 101.88(12) . . ?
C5 N5 Cs2 77.3(2) . 2_646 ?
C5 N5 Cs1 65.2(2) . 4_575 ?
C5 N5 Cs7 97.6(3) . . ?
C5 N5 Co2 160.1(3) . . ?
Cs1 C4 Cs4 105.28(9) . . ?
S4 C4 Cs4 114.06(16) . . ?
S4 C4 Cs1 108.45(16) . . ?
N4 C4 Cs4 65.2(2) . . ?
N4 C4 Cs1 70.0(2) . . ?
N4 C4 S4 177.7(4) . . ?
Cs4 C11 Cs2 104.11(9) 4_575 3_666 ?
S11 C11 Cs2 119.77(16) . 3_666 ?
S11 C11 Cs4 112.15(16) . 4_575 ?
N11 C11 Cs2 61.1(2) . 3_666 ?
N11 C11 Cs4 68.3(2) . 4_575 ?
N11 C11 S11 178.7(4) . . ?
Cs3 N3 Cs2 114.80(9) . . ?
Co1 N3 Cs3 94.67(11) . . ?
Co1 N3 Cs2 95.67(11) . . ?
C3 N3 Cs3 91.2(2) . . ?
C3 N3 Cs2 95.7(2) . . ?
C3 N3 Co1 163.6(3) . . ?
Cs8 N9 Cs2 117.22(9) . 3_666 ?
Co3 N9 Cs2 101.48(12) . 3_666 ?
Co3 N9 Cs8 98.52(12) . . ?
C9 N9 Cs2 75.4(2) . 3_666 ?
C9 N9 Cs8 98.3(3) . . ?
C9 N9 Co3 162.3(3) . . ?
Cs6 N15 Cs9 114.23(9) . . ?
Co4 N15 Cs6 97.13(11) . . ?
Co4 N15 Cs9 89.04(11) . . ?
C15 N15 Cs6 88.3(2) . . ?
C15 N15 Cs9 103.0(3) . . ?
C15 N15 Co4 163.5(3) . . ?
Cs4 N10 Cs6 123.12(9) 4_575 . ?
Co3 N10 Cs4 99.72(12) . 4_575 ?
Co3 N10 Cs6 94.05(11) . . ?
C10 N10 Cs4 91.0(2) . 4_575 ?
C10 N10 Cs6 97.3(2) . . ?
C10 N10 Co3 156.8(3) . . ?
Cs4 C6 Cs2 100.76(9) . 2_646 ?
S6 C6 Cs2 115.25(16) . 2_646 ?
S6 C6 Cs4 117.27(16) . . ?
N6 C6 Cs2 64.2(2) . 2_646 ?
N6 C6 Cs4 63.2(2) . . ?
N6 C6 S6 179.4(4) . . ?
Cs4 N6 Cs2 116.42(9) . 2_646 ?
Co2 N6 Cs2 97.85(11) . 2_646 ?
Co2 N6 Cs4 97.84(11) . . ?
C6 N6 Cs2 97.9(2) . 2_646 ?
C6 N6 Cs4 98.8(2) . . ?
C6 N6 Co2 149.0(3) . . ?
Cs2 N11 Cs4 119.65(9) 3_666 4_575 ?
Co3 N11 Cs2 99.54(12) . 3_666 ?
Co3 N11 Cs4 93.47(11) . 4_575 ?
C11 N11 Cs2 101.8(2) . 3_666 ?
C11 N11 Cs4 93.8(2) . 4_575 ?
C11 N11 Co3 150.3(3) . . ?
S15 C15 Cs6 105.79(16) . . ?
N15 C15 Cs6 73.8(2) . . ?
N15 C15 S15 178.3(4) . . ?
Cs8 N14 Cs8 117.09(9) 3_766 1_565 ?
Cs8 N14 Cs6 107.73(8) 3_766 . ?
Cs6 N14 Cs8 121.92(9) . 1_565 ?
Co4 N14 Cs8 105.55(12) . 3_766 ?
Co4 N14 Cs8 103.08(11) . 1_565 ?
Co4 N14 Cs6 98.17(11) . . ?
C14 N14 Cs8 97.1(2) . 3_766 ?
C14 N14 Cs8 68.0(2) . 1_565 ?
C14 N14 Cs6 71.7(2) . . ?
C14 N14 Co4 157.1(3) . . ?
Cs1 N2 Cs2 114.83(9) . . ?
Co1 N2 Cs2 94.02(11) . . ?
Co1 N2 Cs1 92.25(11) . . ?
C2 N2 Cs2 94.7(2) . . ?
C2 N2 Cs1 97.4(2) . . ?
C2 N2 Co1 162.9(3) . . ?
Cs2 C9 Cs8 110.44(10) 3_666 . ?
Cs2 C9 Cs7 149.10(11) 3_666 . ?
Cs7 C9 Cs8 98.20(9) . . ?
S9 C9 Cs2 93.01(15) . 3_666 ?
S9 C9 Cs8 117.65(17) . . ?
S9 C9 Cs7 83.40(14) . . ?
N9 C9 Cs2 84.8(2) . 3_666 ?
N9 C9 Cs8 63.1(2) . . ?
N9 C9 Cs7 98.6(3) . . ?
N9 C9 S9 177.8(4) . . ?
Cs8 C12 Cs6 102.52(10) . . ?
S12 C12 Cs8 91.10(16) . . ?
S12 C12 Cs6 123.76(17) . . ?
N12 C12 Cs8 84.6(2) . . ?
N12 C12 Cs6 56.8(2) . . ?
N12 C12 S12 175.7(4) . . ?
Cs8 C16 Cs9 109.32(10) 1_565 2_755 ?
S16 C16 Cs8 90.64(15) . 1_565 ?
S16 C16 Cs9 118.45(17) . 2_755 ?
N16 C16 Cs8 87.3(2) . 1_565 ?
N16 C16 Cs9 60.9(2) . 2_755 ?
N16 C16 S16 177.4(4) . . ?
Cs2 C2 Cs1 100.96(9) . . ?
S2 C2 Cs2 111.61(16) . . ?
S2 C2 Cs1 114.96(16) . . ?
N2 C2 Cs2 66.9(2) . . ?
N2 C2 Cs1 64.2(2) . . ?
N2 C2 S2 177.8(3) . . ?
Cs4 C10 Cs6 108.76(9) 4_575 . ?
Cs4 C10 Cs7 147.57(11) 4_575 . ?
Cs7 C10 Cs6 95.87(8) . . ?
S10 C10 Cs4 110.22(16) . 4_575 ?
S10 C10 Cs6 115.21(16) . . ?
S10 C10 Cs7 75.87(13) . . ?
N10 C10 Cs4 69.8(2) . 4_575 ?
N10 C10 Cs6 64.7(2) . . ?
N10 C10 Cs7 104.2(3) . . ?
N10 C10 S10 179.9(4) . . ?
Cs8 C13 Cs9 127.35(12) . 3_766 ?
Cs6 C13 Cs8 117.92(12) . . ?
Cs6 C13 Cs9 112.74(11) . 3_766 ?
S13 C13 Cs8 97.17(19) . . ?
S13 C13 Cs6 90.99(17) . . ?
S13 C13 Cs9 68.00(14) . 3_766 ?
N13 C13 Cs8 84.1(3) . . ?
N13 C13 Cs6 87.4(3) . . ?
N13 C13 Cs9 112.2(3) . 3_766 ?
N13 C13 S13 178.3(4) . . ?
Cs8 C14 Cs8 115.07(10) 1_565 3_766 ?
Cs8 C14 Cs6 137.20(11) 1_565 . ?
Cs6 C14 Cs8 104.38(9) . 3_766 ?
S14 C14 Cs8 85.63(14) . 1_565 ?
S14 C14 Cs8 117.28(16) . 3_766 ?
S14 C14 Cs6 90.84(15) . . ?
N14 C14 Cs8 64.5(2) . 3_766 ?
N14 C14 Cs8 93.1(2) . 1_565 ?
N14 C14 Cs6 89.2(2) . . ?
N14 C14 S14 178.2(3) . . ?
Cs3 N1 Cs4 118.18(9) . . ?
Co1 N1 Cs3 93.27(11) . . ?
Co1 N1 Cs4 96.75(11) . . ?
C1 N1 Cs3 96.9(2) . . ?
C1 N1 Cs4 90.6(2) . . ?
C1 N1 Co1 162.9(3) . . ?
Cs8 N13 Cs6 112.63(11) . . ?
Cs7 N13 Cs8 116.28(12) . . ?
Cs7 N13 Cs6 119.56(12) . . ?
C13 N13 Cs8 77.1(3) . . ?
C13 N13 Cs6 74.0(3) . . ?
C13 N13 Cs7 149.1(4) . . ?
Cs5 C8 Cs7 115.39(10) . . ?
S8 C8 Cs5 97.34(15) . . ?
S8 C8 Cs7 111.26(16) . . ?
N8 C8 Cs5 81.0(2) . . ?
N8 C8 Cs7 69.1(2) . . ?
N8 C8 S8 178.2(4) . . ?
Cs4 C1 Cs3 105.09(9) . . ?
S1 C1 Cs3 114.80(16) . . ?
S1 C1 Cs4 108.37(16) . . ?
N1 C1 Cs3 64.6(2) . . ?
N1 C1 Cs4 70.2(2) . . ?
N1 C1 S1 178.0(3) . . ?
Cs2 C5 Cs1 143.42(11) 2_646 4_575 ?
Cs2 C5 Cs7 106.43(10) 2_646 . ?
Cs1 C5 Cs7 106.24(9) 4_575 . ?
S5 C5 Cs2 95.78(15) . 2_646 ?
S5 C5 Cs1 83.57(14) . 4_575 ?
S5 C5 Cs7 117.20(17) . . ?
N5 C5 Cs2 83.1(2) . 2_646 ?
N5 C5 Cs1 96.9(3) . 4_575 ?
N5 C5 Cs7 64.0(2) . . ?
N5 C5 S5 178.6(3) . . ?
Cs9 C17 Cs9 112.08(10) 2_755 . ?
S17 C17 Cs9 111.10(16) . . ?
S17 C17 Cs9 97.87(16) . 2_755 ?
N17 C17 Cs9 80.1(2) . 2_755 ?
N17 C17 Cs9 69.0(2) . . ?
N17 C17 S17 177.7(4) . . ?
Cs1 C7 Cs4 142.66(12) 4_575 . ?
S7 C7 Cs4 100.34(16) . . ?
S7 C7 Cs1 80.10(14) . 4_575 ?
N7 C7 Cs4 80.8(2) . . ?
N7 C7 Cs1 98.5(3) . 4_575 ?
N7 C7 S7 178.6(4) . . ?

# start Validation Reply Form
_vrf_PLAT910_NMB_Compound_4      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          8 Note  
RESPONSE: Unit cell symmetry combined with long a and c axes results in 
FCF reflections likely obscured by the beamstop. 
;
_vrf_PLAT911_NMB_Compound_4      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         17 Report
RESPONSE: Unit cell symmetry combined with long a and c axes results in 
FCF reflections likely obscured by the beamstop.
;
_vrf_PLAT913_NMB_Compound_4      
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....          4 Note  
RESPONSE: Unit cell symmetry combined with long a and c axes results in 
FCF reflections likely obscured by the beamstop.
;
# end Validation Reply Form

_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_NMB_Compound_6
_database_code_depnum_ccdc_archive 'CCDC 2078159'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2021-04-20 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-04-14
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 N5 O2 S5 U, 3(C5 H6 N), H2 O'
_chemical_formula_sum            'C20 H20 N8 O3 S5 U'
_chemical_formula_weight         818.77
_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'
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'
U U -9.6767 9.6646 '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                   16.6164(5)
_cell_length_b                   10.7467(3)
_cell_length_c                   16.1788(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.7660(10)
_cell_angle_gamma                90
_cell_volume                     2887.70(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.389
_cell_measurement_theta_min      2.257
_shelx_estimated_absorpt_T_max   0.607
_shelx_estimated_absorpt_T_min   0.404
_exptl_absorpt_coefficient_mu    6.020
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.092
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63073
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         2.257
_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5491
_reflns_number_total             5925
_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       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  ?
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT 2014/3 (Sheldrick, 2015)'
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5925
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0165
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0057P)²+3.7040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0345
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Shared sites
{N, C}
{N19, C99}
3. Restrained distances
 H18-C18 = H15-C15
 1 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N) = Uanis(C)
Uanis(N19) = Uanis(C99)
5. Others
 Fixed Sof: N(0.5) C(0.5) N19(0.5) C99(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C16(H16), N2(H2), C3(H3), C1(H1), C9(H9), C13(H13), N7(H7), C5(H5), C8(H8),
 C10(H10), C14(H14), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
U1 U 0.24662(2) 0.48893(2) 0.71959(2) 0.01670(3) Uani 1 1 d . . . . .
N1 N 0.14984(14) 0.5248(2) 0.60507(14) 0.0315(5) Uani 1 1 d . . . . .
S2 S 0.01608(4) 0.80812(6) 0.75331(4) 0.02652(14) Uani 1 1 d . . . . .
N6 N 0.14792(13) 0.6465(2) 0.76083(14) 0.0278(5) Uani 1 1 d . . . . .
S1 S 0.07627(4) 0.63352(6) 0.46553(4) 0.02490(13) Uani 1 1 d . . . . .
N3 N 0.28590(12) 0.56050(19) 0.85839(13) 0.0226(4) Uani 1 1 d . . . . .
S4 S 0.49979(4) 0.21173(6) 0.76775(4) 0.02890(15) Uani 1 1 d . . . . .
N4 N 0.36495(12) 0.3657(2) 0.76110(13) 0.0242(5) Uani 1 1 d . . . . .
S5 S 0.30695(4) 0.67565(7) 1.01211(4) 0.03252(16) Uani 1 1 d . . . . .
N5 N 0.27776(14) 0.3488(2) 0.60577(14) 0.0305(5) Uani 1 1 d . . . . .
O2 O 0.18304(10) 0.37381(15) 0.76091(10) 0.0229(4) Uani 1 1 d . . . . .
O1 O 0.31081(10) 0.60228(15) 0.67749(10) 0.0231(4) Uani 1 1 d . . . . .
S3 S 0.30075(5) 0.29177(8) 0.44087(4) 0.03992(18) Uani 1 1 d . . . . .
C16 C 0.08391(16) 0.0605(3) 0.60967(17) 0.0289(6) Uani 1 1 d . . . . .
H16 H 0.071986 0.053224 0.666518 0.035 Uiso 1 1 calc R U . . .
C4 C 0.11951(14) 0.5701(2) 0.54736(15) 0.0210(5) Uani 1 1 d . . . . .
C6 C 0.42086(14) 0.3007(2) 0.76367(14) 0.0188(5) Uani 1 1 d . . . . .
C7 C 0.29546(14) 0.6084(2) 0.92231(16) 0.0211(5) Uani 1 1 d . . . . .
C11 C 0.09347(14) 0.7134(2) 0.75782(14) 0.0203(5) Uani 1 1 d . . . . .
C17 C 0.28765(15) 0.3253(2) 0.53808(17) 0.0234(5) Uani 1 1 d . . . . .
N2 N 0.10256(13) 0.1822(2) 0.49242(14) 0.0296(5) Uani 1 1 d . . . . .
H2 H 0.103742 0.256081 0.469035 0.036 Uiso 1 1 calc R U . . .
C3 C 0.09829(15) -0.0452(2) 0.56328(17) 0.0286(6) Uani 1 1 d . . . . .
H3 H 0.096938 -0.125114 0.588293 0.034 Uiso 1 1 calc R U . . .
C1 C 0.08693(15) 0.1751(3) 0.57338(16) 0.0278(6) Uani 1 1 d . . . . .
H1 H 0.078164 0.248363 0.604702 0.033 Uiso 1 1 calc R U . . .
C9 C 0.11632(16) 0.0825(3) 0.44608(17) 0.0299(6) Uani 1 1 d . . . . .
H9 H 0.127345 0.091853 0.389150 0.036 Uiso 1 1 calc R U . . .
C13 C 0.11448(15) -0.0336(3) 0.48099(17) 0.0291(6) Uani 1 1 d . . . . .
H13 H 0.124322 -0.105371 0.448536 0.035 Uiso 1 1 calc R U . . .
O3 O 0.07843(12) 0.37118(19) 0.37706(13) 0.0323(4) Uani 1 1 d . . . . .
N7 N 0.78990(15) 0.5054(2) 0.68876(16) 0.0410(6) Uani 1 1 d . . . . .
H7 H 0.831340 0.526697 0.659272 0.049 Uiso 1 1 calc R U . . .
C5 C 0.75334(17) 0.3978(3) 0.67236(18) 0.0326(6) Uani 1 1 d . . . . .
H5 H 0.771393 0.345624 0.629304 0.039 Uiso 1 1 calc R U . . .
C8 C 0.68947(16) 0.3634(2) 0.71829(16) 0.0276(6) Uani 1 1 d . . . . .
H8 H 0.662227 0.287244 0.707010 0.033 Uiso 1 1 calc R U . . .
C10 C 0.66477(17) 0.4395(3) 0.78097(18) 0.0341(6) Uani 1 1 d . . . . .
H10 H 0.621104 0.415362 0.813957 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7664(2) 0.5828(3) 0.7482(2) 0.0470(9) Uani 1 1 d . . . . .
H14 H 0.793492 0.659707 0.757152 0.056 Uiso 1 1 calc R U . . .
C12 C 0.70360(19) 0.5508(3) 0.7957(2) 0.0447(8) Uani 1 1 d . . . . .
H12 H 0.686738 0.604569 0.838469 0.054 Uiso 1 1 calc R U . . .
C18 C 0.55177(15) 0.9221(2) 0.54041(15) 0.0215(5) Uani 1 1 d D . . . .
C2 C 0.53633(17) 0.9064(3) 0.45809(17) 0.0280(6) Uani 1 1 d . . . . .
N N 0.51583(17) 1.0143(3) 0.58296(17) 0.0377(6) Uani 0.5 1 d . . P . .
C C 0.51583(17) 1.0143(3) 0.58296(17) 0.0377(6) Uani 0.5 1 d . . P . .
H H 0.5289(19) 1.024(3) 0.646(2) 0.043(9) Uiso 1 1 d . . . . .
H2A H 0.5613(18) 0.847(3) 0.4328(18) 0.038(9) Uiso 1 1 d . . . . .
C15 C 0.43897(18) 0.5617(3) 0.53721(17) 0.0292(6) Uani 1 1 d D . . . .
C20 C 0.5412(2) 0.4085(3) 0.54136(19) 0.0383(7) Uani 1 1 d . . . . .
N19 N 0.4806(2) 0.4703(3) 0.57891(19) 0.0521(9) Uani 0.5 1 d . . P . .
C99 C 0.4806(2) 0.4703(3) 0.57891(19) 0.0521(9) Uani 0.5 1 d . . P . .
H18 H 0.5848(15) 0.869(2) 0.5653(16) 0.033(8) Uiso 1 1 d D . . . .
H3A H 0.052(3) 0.441(4) 0.398(3) 0.084(14) Uiso 1 1 d . . . . .
H3B H 0.047(2) 0.332(3) 0.343(2) 0.053(11) Uiso 1 1 d . . . . .
H20 H 0.570(2) 0.345(3) 0.566(2) 0.058(11) Uiso 1 1 d . . . . .
H19 H 0.464(2) 0.445(3) 0.640(2) 0.069(11) Uiso 1 1 d . . . . .
H15 H 0.4005(13) 0.599(2) 0.5609(15) 0.023(7) Uiso 1 1 d 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
U1 N1 2.446(2) . ?
U1 N6 2.463(2) . ?
U1 N3 2.443(2) . ?
U1 N4 2.448(2) . ?
U1 N5 2.447(2) . ?
U1 O2 1.7712(16) . ?
U1 O1 1.7692(16) . ?
N1 C4 1.155(3) . ?
S2 C11 1.640(2) . ?
N6 C11 1.156(3) . ?
S1 C4 1.635(3) . ?
N3 C7 1.162(3) . ?
S4 C6 1.623(2) . ?
N4 C6 1.162(3) . ?
S5 C7 1.628(3) . ?
N5 C17 1.141(3) . ?
S3 C17 1.634(3) . ?
C16 H16 0.9500 . ?
C16 C3 1.386(4) . ?
C16 C1 1.366(4) . ?
N2 H2 0.8800 . ?
N2 C1 1.345(3) . ?
N2 C9 1.331(3) . ?
C3 H3 0.9500 . ?
C3 C13 1.372(4) . ?
C1 H1 0.9500 . ?
C9 H9 0.9500 . ?
C9 C13 1.371(4) . ?
C13 H13 0.9500 . ?
O3 H3A 0.94(4) . ?
O3 H3B 0.86(4) . ?
N7 H7 0.8800 . ?
N7 C5 1.329(4) . ?
N7 C14 1.339(4) . ?
C5 H5 0.9500 . ?
C5 C8 1.365(4) . ?
C8 H8 0.9500 . ?
C8 C10 1.375(4) . ?
C10 H10 0.9500 . ?
C10 C12 1.377(4) . ?
C14 H14 0.9500 . ?
C14 C12 1.359(5) . ?
C12 H12 0.9500 . ?
C18 C2 1.359(4) . ?
C18 N 1.356(4) . ?
C18 H18 0.881(17) . ?
C2 N 1.372(4) 3_676 ?
C2 H2A 0.87(3) . ?
N H 1.04(3) . ?
C15 C20 1.361(4) 3_666 ?
C15 N19 1.367(4) . ?
C15 H15 0.856(16) . ?
C20 N19 1.365(5) . ?
C20 H20 0.91(3) . ?
N19 H19 1.07(4) . ?

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
N1 U1 N6 70.69(7) . . ?
N1 U1 N4 142.84(7) . . ?
N1 U1 N5 71.11(8) . . ?
N3 U1 N1 142.87(7) . . ?
N3 U1 N6 72.30(7) . . ?
N3 U1 N4 74.25(7) . . ?
N3 U1 N5 145.97(7) . . ?
N4 U1 N6 146.46(7) . . ?
N5 U1 N6 141.72(7) . . ?
N5 U1 N4 71.73(7) . . ?
O2 U1 N1 90.58(8) . . ?
O2 U1 N6 88.17(8) . . ?
O2 U1 N3 91.06(7) . . ?
O2 U1 N4 90.11(7) . . ?
O2 U1 N5 89.81(8) . . ?
O1 U1 N1 89.43(8) . . ?
O1 U1 N6 92.60(8) . . ?
O1 U1 N3 89.42(7) . . ?
O1 U1 N4 89.39(7) . . ?
O1 U1 N5 89.43(8) . . ?
O1 U1 O2 179.19(8) . . ?
C4 N1 U1 159.9(2) . . ?
C11 N6 U1 160.6(2) . . ?
C7 N3 U1 169.39(19) . . ?
C6 N4 U1 165.88(19) . . ?
C17 N5 U1 154.0(2) . . ?
C3 C16 H16 120.1 . . ?
C1 C16 H16 120.1 . . ?
C1 C16 C3 119.8(3) . . ?
N1 C4 S1 179.6(3) . . ?
N4 C6 S4 179.1(2) . . ?
N3 C7 S5 178.9(2) . . ?
N6 C11 S2 179.8(3) . . ?
N5 C17 S3 179.4(2) . . ?
C1 N2 H2 118.5 . . ?
C9 N2 H2 118.5 . . ?
C9 N2 C1 123.0(2) . . ?
C16 C3 H3 120.2 . . ?
C13 C3 C16 119.6(2) . . ?
C13 C3 H3 120.2 . . ?
C16 C1 H1 120.6 . . ?
N2 C1 C16 118.7(2) . . ?
N2 C1 H1 120.6 . . ?
N2 C9 H9 120.2 . . ?
N2 C9 C13 119.6(2) . . ?
C13 C9 H9 120.2 . . ?
C3 C13 H13 120.3 . . ?
C9 C13 C3 119.3(3) . . ?
C9 C13 H13 120.3 . . ?
H3A O3 H3B 111(3) . . ?
C5 N7 H7 118.6 . . ?
C5 N7 C14 122.8(3) . . ?
C14 N7 H7 118.6 . . ?
N7 C5 H5 120.5 . . ?
N7 C5 C8 119.0(3) . . ?
C8 C5 H5 120.5 . . ?
C5 C8 H8 120.2 . . ?
C5 C8 C10 119.6(3) . . ?
C10 C8 H8 120.2 . . ?
C8 C10 H10 120.1 . . ?
C8 C10 C12 119.7(3) . . ?
C12 C10 H10 120.1 . . ?
N7 C14 H14 120.2 . . ?
N7 C14 C12 119.7(3) . . ?
C12 C14 H14 120.2 . . ?
C10 C12 H12 120.5 . . ?
C14 C12 C10 119.1(3) . . ?
C14 C12 H12 120.5 . . ?
C2 C18 H18 117.6(19) . . ?
N C18 C2 121.0(2) . . ?
N C18 H18 121.4(19) . . ?
C18 C2 N 119.7(3) . 3_676 ?
C18 C2 H2A 118(2) . . ?
N C2 H2A 122(2) 3_676 . ?
C18 N C2 119.3(3) . 3_676 ?
C18 N H 119.1(17) . . ?
C2 N H 121.6(17) 3_676 . ?
C20 C15 N19 119.8(3) 3_666 . ?
C20 C15 H15 121.0(18) 3_666 . ?
N19 C15 H15 119.3(18) . . ?
C15 C20 N19 120.3(3) 3_666 . ?
C15 C20 H20 116(2) 3_666 . ?
N19 C20 H20 124(2) . . ?
C15 N19 H19 120(2) . . ?
C20 N19 C15 119.9(3) . . ?
C20 N19 H19 120(2) . . ?

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
C16 C3 C13 C9 0.1(4) . . . . ?
N2 C9 C13 C3 0.1(4) . . . . ?
C3 C16 C1 N2 1.2(4) . . . . ?
C1 C16 C3 C13 -0.8(4) . . . . ?
C1 N2 C9 C13 0.3(4) . . . . ?
C9 N2 C1 C16 -0.9(4) . . . . ?
N7 C5 C8 C10 -0.7(4) . . . . ?
N7 C14 C12 C10 -0.7(5) . . . . ?
C5 N7 C14 C12 1.3(4) . . . . ?
C5 C8 C10 C12 1.3(4) . . . . ?
C8 C10 C12 C14 -0.6(4) . . . . ?
C14 N7 C5 C8 -0.6(4) . . . . ?
C2 C18 N C2 -0.6(4) . . . 3_676 ?
N C18 C2 N 0.6(5) . . . 3_676 ?
C15 C20 N19 C15 0.7(5) 3_666 . . . ?
C20 C15 N19 C20 -0.7(5) 3_666 . . . ?

_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_NMB_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 2078156'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-04-14
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 N5 O2 S5 U, C4 Co N4 S4, 5(C4 H12 N)'
_chemical_formula_sum            'C29 H60 Co N14 O2 S9 U'
_chemical_formula_weight         1222.41
_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'
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'
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'
U U -9.6767 9.6646 '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                   16.8276(14)
_cell_length_b                   14.9090(12)
_cell_length_c                   21.4545(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.888(3)
_cell_angle_gamma                90
_cell_volume                     5247.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.617
_cell_measurement_theta_min      2.212
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.477
_exptl_absorpt_coefficient_mu    3.797
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue green'
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            118307
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.708
_diffrn_reflns_theta_min         1.947
_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8272
_reflns_number_total             9980
_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       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  ?
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT 2014/3 (Sheldrick, 2015)'
_refine_diff_density_max         2.877
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         9980
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.044
_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)+(0.0431P)²+18.6659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0973
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C16(H16A,
 H16B,H16C), C14(H14A,H14B,H14C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C),
 C12(H12A,H12B,H12C), C17(H17A,H17B,H17C), C11(H11A,H11B,H11C), C15(H15A,H15B,
 H15C), C18(H18A,H18B,H18C), C13(H13A,H13B,H13C), C10(H10A,H10B,H10C), C20(H20A,
 H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.04621(2) 0.36258(2) 0.65675(2) 0.02221(7) Uani 1 1 d . . . . .
O1 O 0.0862(2) 0.2719(3) 0.70699(17) 0.0298(9) Uani 1 1 d . . . . .
C3 C 0.2372(3) 0.4799(4) 0.6932(2) 0.0259(12) Uani 1 1 d . . . . .
Co1 Co 0.52086(4) 0.73171(5) 0.51352(3) 0.02075(15) Uani 1 1 d . . . . .
O2 O 0.0044(3) 0.4531(3) 0.60635(19) 0.0374(10) Uani 1 1 d . . . . .
C4 C 0.1839(3) 0.2947(3) 0.5589(2) 0.0240(11) Uani 1 1 d . . . . .
N3 N 0.1742(3) 0.4448(3) 0.6852(2) 0.0349(11) Uani 1 1 d . . . . .
S4 S 0.25308(9) 0.26464(10) 0.52090(7) 0.0304(3) Uani 1 1 d . . . . .
C5 C -0.0696(4) 0.2170(4) 0.5423(3) 0.0378(14) Uani 1 1 d . . . . .
N4 N 0.1334(3) 0.3169(3) 0.5851(2) 0.0313(11) Uani 1 1 d . . . . .
S8 S 0.45800(10) 0.48314(10) 0.37407(7) 0.0344(3) Uani 1 1 d . . . . .
C1 C -0.1515(3) 0.3167(3) 0.6923(2) 0.0230(11) Uani 1 1 d . . . . .
N5 N -0.0313(3) 0.2608(4) 0.5784(2) 0.0370(12) Uani 1 1 d . . . . .
S9 S 0.75229(9) 0.76299(10) 0.68233(7) 0.0329(3) Uani 1 1 d . . . . .
N1 N -0.0890(3) 0.3362(3) 0.6823(2) 0.0323(11) Uani 1 1 d . . . . .
S1 S -0.23959(9) 0.29166(10) 0.70704(7) 0.0353(3) Uani 1 1 d . . . . .
S6 S 0.31586(9) 0.77417(11) 0.62941(7) 0.0368(3) Uani 1 1 d . . . . .
S7 S 0.57884(10) 0.97880(10) 0.39122(7) 0.0367(3) Uani 1 1 d . . . . .
S3 S 0.32459(10) 0.52949(12) 0.70334(8) 0.0444(4) Uani 1 1 d . . . . .
S5 S -0.12971(13) 0.15490(14) 0.48825(8) 0.0572(5) Uani 1 1 d . . . . .
N12 N 0.7503(3) 0.4536(3) 0.51616(19) 0.0247(10) Uani 1 1 d . . . . .
N13 N 0.7860(3) 0.5405(3) 0.8045(2) 0.0255(10) Uani 1 1 d . . . . .
N10 N 0.0131(3) 0.7020(3) 0.6336(2) 0.0320(11) Uani 1 1 d . . . . .
N7 N 0.5322(3) 0.8353(3) 0.4589(2) 0.0288(10) Uani 1 1 d . . . . .
N11 N 0.5256(3) 0.7226(3) 0.2712(2) 0.0264(10) Uani 1 1 d . . . . .
N8 N 0.4983(3) 0.6271(3) 0.4572(2) 0.0270(10) Uani 1 1 d . . . . .
N6 N 0.4307(3) 0.7528(3) 0.5554(2) 0.0259(10) Uani 1 1 d . . . . .
N9 N 0.6204(3) 0.7298(3) 0.5805(2) 0.0262(10) Uani 1 1 d . . . . .
N14 N 0.7068(3) 0.0243(3) 0.5904(2) 0.0320(11) Uani 1 1 d . . . . .
C6 C 0.3824(3) 0.7624(3) 0.5862(2) 0.0223(11) Uani 1 1 d . . . . .
C9 C 0.6759(3) 0.7429(3) 0.6231(2) 0.0236(11) Uani 1 1 d . . . . .
C8 C 0.4813(3) 0.5668(3) 0.4227(2) 0.0211(11) Uani 1 1 d . . . . .
C28 C 0.7887(4) 0.6257(3) 0.8414(3) 0.0339(13) Uani 1 1 d . . . . .
H28A H 0.773171 0.675943 0.811748 0.051 Uiso 1 1 calc R U . . .
H28B H 0.844099 0.635294 0.866879 0.051 Uiso 1 1 calc R U . . .
H28C H 0.750679 0.621786 0.869877 0.051 Uiso 1 1 calc R U . . .
C19 C 0.7484(3) -0.0406(4) 0.5534(3) 0.0300(12) Uani 1 1 d . . . . .
H19A H 0.760376 -0.096730 0.577496 0.045 Uiso 1 1 calc R U . . .
H19B H 0.799321 -0.014081 0.547178 0.045 Uiso 1 1 calc R U . . .
H19C H 0.712318 -0.052965 0.511739 0.045 Uiso 1 1 calc R U . . .
C29 C 0.8087(4) 0.4642(4) 0.8498(3) 0.0334(13) Uani 1 1 d . . . . .
H29A H 0.806486 0.408064 0.825720 0.050 Uiso 1 1 calc R U . . .
H29B H 0.770482 0.461045 0.878164 0.050 Uiso 1 1 calc R U . . .
H29C H 0.864110 0.473307 0.875391 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8153(4) 0.4672(5) 0.4797(3) 0.0381(14) Uani 1 1 d . . . . .
H22A H 0.803657 0.429896 0.441120 0.057 Uiso 1 1 calc R U . . .
H22B H 0.868255 0.450065 0.506533 0.057 Uiso 1 1 calc R U . . .
H22C H 0.816735 0.530409 0.467601 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7683(4) 0.5098(4) 0.5749(3) 0.0379(14) Uani 1 1 d . . . . .
H24A H 0.766104 0.573300 0.562915 0.057 Uiso 1 1 calc R U . . .
H24B H 0.822785 0.495320 0.600206 0.057 Uiso 1 1 calc R U . . .
H24C H 0.727739 0.497736 0.600319 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5518(3) 0.8948(4) 0.4306(2) 0.0239(11) Uani 1 1 d . . . . .
C25 C 0.7484(4) 0.3562(4) 0.5344(3) 0.0375(14) Uani 1 1 d . . . . .
H25A H 0.734577 0.319446 0.495575 0.056 Uiso 1 1 calc R U . . .
H25B H 0.707308 0.347304 0.559757 0.056 Uiso 1 1 calc R U . . .
H25C H 0.802044 0.338430 0.559618 0.056 Uiso 1 1 calc R U . . .
C26 C 0.8427(4) 0.5466(4) 0.7601(3) 0.0410(15) Uani 1 1 d . . . . .
H26A H 0.842198 0.489711 0.737133 0.061 Uiso 1 1 calc R U . . .
H26B H 0.898054 0.558797 0.784789 0.061 Uiso 1 1 calc R U . . .
H26C H 0.825141 0.595177 0.729407 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5346(4) 0.8039(4) 0.2325(3) 0.0345(14) Uani 1 1 d . . . . .
H16A H 0.539378 0.857387 0.259657 0.052 Uiso 1 1 calc R U . . .
H16B H 0.486613 0.809736 0.197135 0.052 Uiso 1 1 calc R U . . .
H16C H 0.583571 0.797960 0.215265 0.052 Uiso 1 1 calc R U . . .
C14 C 0.4508(3) 0.7331(5) 0.2978(3) 0.0368(14) Uani 1 1 d . . . . .
H14A H 0.443060 0.679005 0.321704 0.055 Uiso 1 1 calc R U . . .
H14B H 0.403128 0.742110 0.262672 0.055 Uiso 1 1 calc R U . . .
H14C H 0.457414 0.785128 0.326461 0.055 Uiso 1 1 calc R U . . .
C27 C 0.7025(4) 0.5254(4) 0.7641(3) 0.0361(14) Uani 1 1 d . . . . .
H27A H 0.687257 0.576104 0.734762 0.054 Uiso 1 1 calc R U . . .
H27B H 0.663382 0.520328 0.791646 0.054 Uiso 1 1 calc R U . . .
H27C H 0.701938 0.470031 0.739457 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6703(3) 0.4795(4) 0.4754(3) 0.0377(14) Uani 1 1 d . . . . .
H23A H 0.671301 0.543231 0.464346 0.057 Uiso 1 1 calc R U . . .
H23B H 0.627311 0.468893 0.498652 0.057 Uiso 1 1 calc R U . . .
H23C H 0.659574 0.443535 0.436143 0.057 Uiso 1 1 calc R U . . .
C12 C 0.0055(5) 0.8016(4) 0.6382(4) 0.0518(18) Uani 1 1 d . . . . .
H12A H 0.034473 0.821777 0.680630 0.078 Uiso 1 1 calc R U . . .
H12B H -0.052242 0.817929 0.631385 0.078 Uiso 1 1 calc R U . . .
H12C H 0.029184 0.830366 0.605462 0.078 Uiso 1 1 calc R U . . .
C17 C 0.5990(3) 0.7120(5) 0.3249(3) 0.0380(14) Uani 1 1 d . . . . .
H17A H 0.605633 0.765683 0.351906 0.057 Uiso 1 1 calc R U . . .
H17B H 0.647542 0.703785 0.307401 0.057 Uiso 1 1 calc R U . . .
H17C H 0.591849 0.659431 0.350580 0.057 Uiso 1 1 calc R U . . .
C11 C 0.1010(4) 0.6761(5) 0.6453(4) 0.0523(18) Uani 1 1 d . . . . .
H11A H 0.129504 0.697011 0.687685 0.078 Uiso 1 1 calc R U . . .
H11B H 0.125700 0.703601 0.612626 0.078 Uiso 1 1 calc R U . . .
H11C H 0.105559 0.610683 0.643124 0.078 Uiso 1 1 calc R U . . .
C15 C 0.5169(4) 0.6412(4) 0.2290(3) 0.0414(15) Uani 1 1 d . . . . .
H15A H 0.513568 0.587436 0.254613 0.062 Uiso 1 1 calc R U . . .
H15B H 0.564229 0.636568 0.209644 0.062 Uiso 1 1 calc R U . . .
H15C H 0.467142 0.646422 0.195268 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6338(4) -0.0188(5) 0.6044(3) 0.0480(17) Uani 1 1 d . . . . .
H18A H 0.606108 0.023504 0.627368 0.072 Uiso 1 1 calc R U . . .
H18B H 0.650118 -0.072109 0.630935 0.072 Uiso 1 1 calc R U . . .
H18C H 0.596781 -0.036446 0.564274 0.072 Uiso 1 1 calc R U . . .
C13 C -0.0298(5) 0.6704(5) 0.5700(3) 0.056(2) Uani 1 1 d . . . . .
H13A H -0.021022 0.605755 0.566571 0.084 Uiso 1 1 calc R U . . .
H13B H -0.008519 0.701927 0.537038 0.084 Uiso 1 1 calc R U . . .
H13C H -0.088227 0.682454 0.563920 0.084 Uiso 1 1 calc R U . . .
C10 C -0.0233(5) 0.6588(5) 0.6843(4) 0.059(2) Uani 1 1 d . . . . .
H10A H 0.006481 0.678766 0.726583 0.088 Uiso 1 1 calc R U . . .
H10B H -0.019245 0.593465 0.681299 0.088 Uiso 1 1 calc R U . . .
H10C H -0.080696 0.676161 0.677896 0.088 Uiso 1 1 calc R U . . .
C20 C 0.7641(5) 0.0477(5) 0.6518(3) 0.0539(19) Uani 1 1 d . . . . .
H20A H 0.779528 -0.006907 0.677016 0.081 Uiso 1 1 calc R U . . .
H20B H 0.737380 0.089484 0.675867 0.081 Uiso 1 1 calc R U . . .
H20C H 0.812937 0.075894 0.642852 0.081 Uiso 1 1 calc R U . . .
C21 C 0.6829(5) 0.1075(4) 0.5520(3) 0.056(2) Uani 1 1 d . . . . .
H21A H 0.656410 0.149237 0.576227 0.084 Uiso 1 1 calc R U . . .
H21B H 0.644974 0.091980 0.511742 0.084 Uiso 1 1 calc R U . . .
H21C H 0.731606 0.135717 0.542797 0.084 Uiso 1 1 calc R U . . .
S2 S 0.03574(11) 0.52715(14) 0.86921(9) 0.0534(5) Uani 1 1 d . . . . .
N2 N 0.0390(3) 0.4541(4) 0.7519(2) 0.0320(12) Uani 1 1 d . . . . .
C2 C 0.0390(4) 0.4815(4) 0.7997(4) 0.0436(16) 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
U1 O1 1.766(4) . ?
U1 O2 1.774(4) . ?
U1 N3 2.435(5) . ?
U1 N4 2.447(5) . ?
U1 N5 2.420(5) . ?
U1 N1 2.487(5) . ?
U1 N2 2.480(4) . ?
C3 N3 1.160(7) . ?
C3 S3 1.617(6) . ?
Co1 N7 1.974(5) . ?
Co1 N8 1.957(4) . ?
Co1 N6 1.953(5) . ?
Co1 N9 1.948(5) . ?
C4 S4 1.627(5) . ?
C4 N4 1.165(7) . ?
C5 N5 1.104(7) . ?
C5 S5 1.644(7) . ?
S8 C8 1.618(5) . ?
C1 N1 1.157(7) . ?
C1 S1 1.626(5) . ?
S9 C9 1.621(6) . ?
S6 C6 1.616(5) . ?
S7 C7 1.632(6) . ?
N12 C22 1.493(7) . ?
N12 C24 1.488(7) . ?
N12 C25 1.506(7) . ?
N12 C23 1.484(7) . ?
N13 C28 1.492(7) . ?
N13 C29 1.491(7) . ?
N13 C26 1.493(7) . ?
N13 C27 1.494(7) . ?
N10 C12 1.495(8) . ?
N10 C11 1.496(8) . ?
N10 C13 1.472(8) . ?
N10 C10 1.505(7) . ?
N7 C7 1.162(7) . ?
N11 C16 1.497(7) . ?
N11 C14 1.501(7) . ?
N11 C17 1.498(7) . ?
N11 C15 1.502(7) . ?
N8 C8 1.159(6) . ?
N6 C6 1.164(7) . ?
N9 C9 1.168(7) . ?
N14 C19 1.517(7) . ?
N14 C18 1.475(8) . ?
N14 C20 1.489(8) . ?
N14 C21 1.494(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
S2 C2 1.651(8) . ?
N2 C2 1.105(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
O1 U1 O2 179.01(18) . . ?
O1 U1 N3 92.14(17) . . ?
O1 U1 N4 88.29(16) . . ?
O1 U1 N5 90.95(18) . . ?
O1 U1 N1 89.26(16) . . ?
O1 U1 N2 90.05(17) . . ?
O2 U1 N3 88.77(18) . . ?
O2 U1 N4 92.36(17) . . ?
O2 U1 N5 88.54(19) . . ?
O2 U1 N1 89.78(18) . . ?
O2 U1 N2 89.85(18) . . ?
N3 U1 N4 71.17(16) . . ?
N3 U1 N1 145.64(15) . . ?
N3 U1 N2 73.70(15) . . ?
N4 U1 N1 143.18(16) . . ?
N4 U1 N2 144.74(15) . . ?
N5 U1 N3 143.15(16) . . ?
N5 U1 N4 72.23(16) . . ?
N5 U1 N1 71.09(16) . . ?
N5 U1 N2 143.03(16) . . ?
N2 U1 N1 71.97(15) . . ?
N3 C3 S3 179.2(6) . . ?
N8 Co1 N7 106.77(18) . . ?
N6 Co1 N7 109.60(19) . . ?
N6 Co1 N8 110.35(19) . . ?
N9 Co1 N7 105.55(19) . . ?
N9 Co1 N8 117.38(19) . . ?
N9 Co1 N6 106.94(18) . . ?
N4 C4 S4 178.7(5) . . ?
C3 N3 U1 172.7(4) . . ?
N5 C5 S5 177.6(7) . . ?
C4 N4 U1 170.1(4) . . ?
N1 C1 S1 178.6(5) . . ?
C5 N5 U1 176.8(5) . . ?
C1 N1 U1 174.2(4) . . ?
C22 N12 C25 109.1(5) . . ?
C24 N12 C22 109.5(5) . . ?
C24 N12 C25 109.6(4) . . ?
C23 N12 C22 109.3(4) . . ?
C23 N12 C24 109.8(5) . . ?
C23 N12 C25 109.6(4) . . ?
C28 N13 C26 109.8(4) . . ?
C28 N13 C27 110.4(4) . . ?
C29 N13 C28 109.2(4) . . ?
C29 N13 C26 110.8(4) . . ?
C29 N13 C27 109.6(4) . . ?
C26 N13 C27 107.0(5) . . ?
C12 N10 C11 110.0(5) . . ?
C12 N10 C10 108.8(5) . . ?
C11 N10 C10 108.4(5) . . ?
C13 N10 C12 110.3(5) . . ?
C13 N10 C11 109.5(5) . . ?
C13 N10 C10 109.8(5) . . ?
C7 N7 Co1 169.4(4) . . ?
C16 N11 C14 108.9(4) . . ?
C16 N11 C17 110.2(4) . . ?
C16 N11 C15 109.2(4) . . ?
C14 N11 C15 109.6(5) . . ?
C17 N11 C14 109.6(4) . . ?
C17 N11 C15 109.3(5) . . ?
C8 N8 Co1 176.8(4) . . ?
C6 N6 Co1 172.9(4) . . ?
C9 N9 Co1 168.6(4) . . ?
C18 N14 C19 109.3(4) . . ?
C18 N14 C20 109.0(5) . . ?
C18 N14 C21 109.8(5) . . ?
C20 N14 C19 109.2(5) . . ?
C20 N14 C21 109.6(5) . . ?
C21 N14 C19 109.8(5) . . ?
N6 C6 S6 179.1(5) . . ?
N9 C9 S9 178.9(5) . . ?
N8 C8 S8 179.5(5) . . ?
N13 C28 H28A 109.5 . . ?
N13 C28 H28B 109.5 . . ?
N13 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N14 C19 H19A 109.5 . . ?
N14 C19 H19B 109.5 . . ?
N14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N13 C29 H29A 109.5 . . ?
N13 C29 H29B 109.5 . . ?
N13 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N12 C22 H22A 109.5 . . ?
N12 C22 H22B 109.5 . . ?
N12 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N12 C24 H24A 109.5 . . ?
N12 C24 H24B 109.5 . . ?
N12 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C7 S7 179.6(5) . . ?
N12 C25 H25A 109.5 . . ?
N12 C25 H25B 109.5 . . ?
N12 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N13 C26 H26A 109.5 . . ?
N13 C26 H26B 109.5 . . ?
N13 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N11 C16 H16A 109.5 . . ?
N11 C16 H16B 109.5 . . ?
N11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N11 C14 H14A 109.5 . . ?
N11 C14 H14B 109.5 . . ?
N11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N13 C27 H27A 109.5 . . ?
N13 C27 H27B 109.5 . . ?
N13 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N12 C23 H23A 109.5 . . ?
N12 C23 H23B 109.5 . . ?
N12 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N10 C12 H12A 109.5 . . ?
N10 C12 H12B 109.5 . . ?
N10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N11 C17 H17A 109.5 . . ?
N11 C17 H17B 109.5 . . ?
N11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N10 C11 H11A 109.5 . . ?
N10 C11 H11B 109.5 . . ?
N10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C15 H15A 109.5 . . ?
N11 C15 H15B 109.5 . . ?
N11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N14 C18 H18A 109.5 . . ?
N14 C18 H18B 109.5 . . ?
N14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N10 C13 H13A 109.5 . . ?
N10 C13 H13B 109.5 . . ?
N10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N10 C10 H10A 109.5 . . ?
N10 C10 H10B 109.5 . . ?
N10 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N14 C20 H20A 109.5 . . ?
N14 C20 H20B 109.5 . . ?
N14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N14 C21 H21A 109.5 . . ?
N14 C21 H21B 109.5 . . ?
N14 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 N2 U1 168.0(5) . . ?
N2 C2 S2 176.7(6) . . ?

# start Validation Reply Form
_vrf_PLAT971_NMB_Compound_3      
;
PROBLEM: Check Calcd Resid. Dens.  2.20A   From S5              2.92 eA-3  
RESPONSE: Residual electron density appears around the metal anion, and 
is likely not from unaccounted atom assignments, but is instead due to 
the presence of heavy atoms. 
;
_vrf_PLAT601_NMB_Compound_3      
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .         56 Ang**3
RESPONSE: Unit cell contains a void of 56 angstroms that is presumably 
filled with one disordered water molecule that could not be modeled.
;
# end Validation Reply Form

_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_NMB_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 2078155'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-04-14
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[Co(NCS)4](C4H12N)2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 Co N4 S4, 2(C4 H12 N)'
_chemical_formula_sum            'C12 H24 Co N6 S4'
_chemical_formula_weight         439.54
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'
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'

_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                   11.1036(18)
_cell_length_b                   13.2845(18)
_cell_length_c                   24.380(4)
_cell_angle_alpha                95.465(5)
_cell_angle_beta                 90.187(6)
_cell_angle_gamma                114.197(5)
_cell_volume                     3261.8(8)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.678
_cell_measurement_theta_min      2.159

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense blue'
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.667
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1374
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            83049
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.730
_diffrn_reflns_theta_min         1.965
_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11604
_reflns_number_total             12389
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  ?
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT 2014/3 (Sheldrick, 2015)'
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         12389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.131
_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)+(0.0216P)²+4.5242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7687(7)
 0.2313(7)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3.a Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C32(H32A,H32B,H32C), C14(H14A,H14B,
 H14C), C21(H21A,H21B,H21C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C23(H23A,
 H23B,H23C), C31(H31A,H31B,H31C), C36(H36A,H36B,H36C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C24(H24A,H24B,H24C), C35(H35A,H35B,H35C), C30(H30A,H30B,
 H30C), C29(H29A,H29B,H29C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Co2 Co 0.41787(4) 0.49523(4) 0.24695(2) 0.02183(9) Uani 1 1 d . . . . .
Co3 Co 0.16206(5) 0.81869(3) 0.45103(2) 0.02254(10) Uani 1 1 d . . . . .
Co1 Co 0.84417(5) 0.19642(3) 0.05165(2) 0.02287(10) Uani 1 1 d . . . . .
S1 S 1.03085(8) -0.04850(7) 0.09796(3) 0.02602(18) Uani 1 1 d . . . . .
S9 S 0.58625(9) 1.05995(7) 0.40336(4) 0.02684(18) Uani 1 1 d . . . . .
S4 S 0.60590(9) 0.28398(7) 0.19656(3) 0.02725(18) Uani 1 1 d . . . . .
S11 S 0.25987(10) 0.50480(7) 0.45754(4) 0.03085(19) Uani 1 1 d . . . . .
S12 S -0.15521(9) 0.70966(8) 0.30049(4) 0.0319(2) Uani 1 1 d . . . . .
S3 S 1.25708(9) 0.49305(7) 0.03178(4) 0.0348(2) Uani 1 1 d . . . . .
S5 S -0.02422(9) 0.26250(7) 0.19983(4) 0.0333(2) Uani 1 1 d . . . . .
S7 S 0.26745(10) 0.77016(8) 0.30840(4) 0.0331(2) Uani 1 1 d . . . . .
S2 S 0.56329(12) 0.13103(10) -0.10678(4) 0.0472(3) Uani 1 1 d . . . . .
S10 S -0.08029(11) 0.88444(11) 0.59866(4) 0.0489(3) Uani 1 1 d . . . . .
S8 S 0.51343(11) 0.35647(9) 0.40228(4) 0.0423(2) Uani 1 1 d . . . . .
S6 S 0.70520(13) 0.67575(11) 0.11350(5) 0.0551(3) Uani 1 1 d . . . . .
N14 N 0.0241(3) 0.6053(2) 0.14688(10) 0.0216(6) Uani 1 1 d . . . . .
N15 N 0.2550(3) 0.0538(2) 0.25921(10) 0.0187(5) Uani 1 1 d . . . . .
N17 N 0.7117(3) 0.9570(2) 0.24257(10) 0.0201(5) Uani 1 1 d . . . . .
N5 N 0.2472(3) 0.3833(2) 0.21584(12) 0.0267(6) Uani 1 1 d . . . . .
N1 N 0.8978(3) 0.0785(2) 0.06842(11) 0.0251(6) Uani 1 1 d . . . . .
N18 N 0.6402(3) 0.7696(2) 0.44802(10) 0.0205(5) Uani 1 1 d . . . . .
N13 N 0.3605(3) 0.2241(2) 0.04538(10) 0.0214(5) Uani 1 1 d . . . . .
N12 N 0.0281(3) 0.7817(2) 0.39013(12) 0.0269(6) Uani 1 1 d . . . . .
N7 N 0.3718(3) 0.6158(2) 0.27834(12) 0.0274(6) Uani 1 1 d . . . . .
N9 N 0.3308(3) 0.9369(2) 0.43488(11) 0.0249(6) Uani 1 1 d . . . . .
N2 N 0.7338(3) 0.1612(2) -0.01679(12) 0.0283(6) Uani 1 1 d . . . . .
N4 N 0.7351(3) 0.2251(2) 0.10938(12) 0.0293(6) Uani 1 1 d . . . . .
N3 N 1.0090(3) 0.3261(2) 0.04395(12) 0.0287(6) Uani 1 1 d . . . . .
N8 N 0.4770(3) 0.4323(2) 0.30420(12) 0.0322(7) Uani 1 1 d . . . . .
N11 N 0.1962(3) 0.6877(2) 0.46136(11) 0.0272(6) Uani 1 1 d . . . . .
N10 N 0.0763(3) 0.8535(2) 0.51613(11) 0.0279(6) Uani 1 1 d . . . . .
N16 N 0.0872(3) 0.5869(2) 0.64252(11) 0.0257(6) Uani 1 1 d . . . . .
N6 N 0.5438(3) 0.5552(2) 0.19156(13) 0.0335(7) Uani 1 1 d . . . . .
C7 C 0.3269(3) 0.6795(2) 0.29038(13) 0.0210(7) Uani 1 1 d . . . . .
C11 C 0.2232(3) 0.6116(3) 0.46020(13) 0.0221(7) Uani 1 1 d . . . . .
C4 C 0.6801(3) 0.2484(3) 0.14576(13) 0.0229(7) Uani 1 1 d . . . . .
C1 C 0.9547(3) 0.0266(3) 0.08117(12) 0.0203(7) Uani 1 1 d . . . . .
C8 C 0.4923(3) 0.4015(3) 0.34543(14) 0.0236(7) Uani 1 1 d . . . . .
C9 C 0.4373(3) 0.9874(3) 0.42149(12) 0.0203(7) Uani 1 1 d . . . . .
C16 C 0.2508(3) 0.1929(3) 0.00285(13) 0.0269(7) Uani 1 1 d . . . . .
H16A H 0.171697 0.132704 0.014549 0.040 Uiso 1 1 calc R . . . .
H16B H 0.231405 0.257390 -0.001495 0.040 Uiso 1 1 calc R . . . .
H16C H 0.277083 0.168005 -0.032410 0.040 Uiso 1 1 calc R . . . .
C22 C 0.3085(3) 0.0120(3) 0.21016(13) 0.0222(7) Uani 1 1 d . . . . .
H22A H 0.393911 0.069578 0.201907 0.033 Uiso 1 1 calc R . . . .
H22B H 0.320329 -0.054420 0.218157 0.033 Uiso 1 1 calc R . . . .
H22C H 0.246442 -0.006585 0.178296 0.033 Uiso 1 1 calc R . . . .
C3 C 1.1125(3) 0.3957(3) 0.03848(13) 0.0240(7) Uani 1 1 d . . . . .
C32 C 0.8031(3) 0.9930(3) 0.29275(13) 0.0265(7) Uani 1 1 d . . . . .
H32A H 0.875549 1.065104 0.288753 0.040 Uiso 1 1 calc R . . . .
H32B H 0.754407 0.999499 0.325373 0.040 Uiso 1 1 calc R . . . .
H32C H 0.839284 0.938016 0.297013 0.040 Uiso 1 1 calc R . . . .
C2 C 0.6625(3) 0.1488(3) -0.05426(14) 0.0248(7) Uani 1 1 d . . . . .
C5 C 0.1342(3) 0.3329(3) 0.20969(13) 0.0229(7) Uani 1 1 d . . . . .
C12 C -0.0478(3) 0.7527(3) 0.35259(14) 0.0227(7) Uani 1 1 d . . . . .
C14 C 0.3197(4) 0.2622(3) 0.09913(13) 0.0276(7) Uani 1 1 d . . . . .
H14A H 0.391443 0.282801 0.127200 0.041 Uiso 1 1 calc R . . . .
H14B H 0.300380 0.326707 0.094593 0.041 Uiso 1 1 calc R . . . .
H14C H 0.240464 0.202096 0.110744 0.041 Uiso 1 1 calc R . . . .
C21 C 0.1255(3) -0.0341(3) 0.27149(14) 0.0240(7) Uani 1 1 d . . . . .
H21A H 0.137518 -0.100339 0.279534 0.036 Uiso 1 1 calc R . . . .
H21B H 0.089863 -0.007002 0.303517 0.036 Uiso 1 1 calc R . . . .
H21C H 0.063672 -0.052769 0.239506 0.036 Uiso 1 1 calc R . . . .
C15 C 0.3891(4) 0.1248(3) 0.05158(15) 0.0305(8) Uani 1 1 d . . . . .
H15A H 0.461072 0.144484 0.079450 0.046 Uiso 1 1 calc R . . . .
H15B H 0.309692 0.064747 0.063157 0.046 Uiso 1 1 calc R . . . .
H15C H 0.415081 0.100096 0.016202 0.046 Uiso 1 1 calc R . . . .
C13 C 0.4815(4) 0.3159(3) 0.02777(16) 0.0344(8) Uani 1 1 d . . . . .
H13A H 0.553300 0.336076 0.055797 0.052 Uiso 1 1 calc R . . . .
H13B H 0.508080 0.291133 -0.007463 0.052 Uiso 1 1 calc R . . . .
H13C H 0.462402 0.380519 0.023452 0.052 Uiso 1 1 calc R . . . .
C23 C 0.2361(4) 0.1547(3) 0.24696(15) 0.0293(8) Uani 1 1 d . . . . .
H23A H 0.321240 0.212763 0.238855 0.044 Uiso 1 1 calc R . . . .
H23B H 0.174192 0.135867 0.215000 0.044 Uiso 1 1 calc R . . . .
H23C H 0.200383 0.181634 0.279011 0.044 Uiso 1 1 calc R . . . .
C31 C 0.6571(3) 1.0416(3) 0.23636(15) 0.0295(8) Uani 1 1 d . . . . .
H31A H 0.729725 1.113490 0.232251 0.044 Uiso 1 1 calc R . . . .
H31B H 0.596768 1.018263 0.203624 0.044 Uiso 1 1 calc R . . . .
H31C H 0.608929 1.048324 0.269128 0.044 Uiso 1 1 calc R . . . .
C36 C 0.5604(4) 0.7997(3) 0.49065(13) 0.0251(7) Uani 1 1 d . . . . .
H36A H 0.478355 0.734618 0.494886 0.038 Uiso 1 1 calc R . . . .
H36B H 0.611413 0.824817 0.525959 0.038 Uiso 1 1 calc R . . . .
H36C H 0.539223 0.859420 0.478997 0.038 Uiso 1 1 calc R . . . .
C6 C 0.6098(4) 0.6045(3) 0.15862(14) 0.0268(7) Uani 1 1 d . . . . .
C33 C 0.7643(3) 0.8692(3) 0.44207(15) 0.0280(7) Uani 1 1 d . . . . .
H33A H 0.815382 0.893393 0.477361 0.042 Uiso 1 1 calc R . . . .
H33B H 0.816645 0.850621 0.413831 0.042 Uiso 1 1 calc R . . . .
H33C H 0.742535 0.929043 0.431088 0.042 Uiso 1 1 calc R . . . .
C10 C 0.0117(3) 0.8663(3) 0.55059(13) 0.0241(7) Uani 1 1 d . . . . .
C34 C 0.5614(4) 0.7319(3) 0.39437(13) 0.0288(8) Uani 1 1 d . . . . .
H34A H 0.479894 0.666354 0.398595 0.043 Uiso 1 1 calc R . . . .
H34B H 0.539343 0.791567 0.383310 0.043 Uiso 1 1 calc R . . . .
H34C H 0.613453 0.713145 0.366053 0.043 Uiso 1 1 calc R . . . .
C24 C 0.3504(3) 0.0832(3) 0.30798(13) 0.0276(7) Uani 1 1 d . . . . .
H24A H 0.435455 0.141107 0.299593 0.041 Uiso 1 1 calc R . . . .
H24B H 0.315167 0.110605 0.340030 0.041 Uiso 1 1 calc R . . . .
H24C H 0.362939 0.017266 0.316169 0.041 Uiso 1 1 calc R . . . .
C35 C 0.6730(4) 0.6783(3) 0.46560(15) 0.0294(8) Uani 1 1 d . . . . .
H35A H 0.591077 0.612863 0.469484 0.044 Uiso 1 1 calc R . . . .
H35B H 0.725887 0.659369 0.437759 0.044 Uiso 1 1 calc R . . . .
H35C H 0.723427 0.703067 0.501045 0.044 Uiso 1 1 calc R . . . .
C30 C 0.7864(4) 0.9475(3) 0.19302(14) 0.0328(8) Uani 1 1 d . . . . .
H30A H 0.858528 1.019756 0.189067 0.049 Uiso 1 1 calc R . . . .
H30B H 0.822912 0.892784 0.197357 0.049 Uiso 1 1 calc R . . . .
H30C H 0.726672 0.923706 0.160084 0.049 Uiso 1 1 calc R . . . .
C29 C 0.6019(3) 0.8475(3) 0.24883(15) 0.0318(8) Uani 1 1 d . . . . .
H29A H 0.553165 0.854141 0.281420 0.048 Uiso 1 1 calc R . . . .
H29B H 0.541984 0.823579 0.215962 0.048 Uiso 1 1 calc R . . . .
H29C H 0.638225 0.792657 0.253235 0.048 Uiso 1 1 calc R . . . .
C19 C 0.1395(4) 0.5794(3) 0.15907(14) 0.0333(8) Uani 1 1 d . . . . .
H19A H 0.216441 0.628058 0.140431 0.050 Uiso 1 1 calc R . . . .
H19B H 0.159312 0.591435 0.198969 0.050 Uiso 1 1 calc R . . . .
H19C H 0.118405 0.501823 0.145830 0.050 Uiso 1 1 calc R . . . .
C17 C 0.0545(5) 0.7229(3) 0.16729(19) 0.0479(10) Uani 1 1 d . . . . .
H17A H 0.131522 0.772297 0.148936 0.072 Uiso 1 1 calc R . . . .
H17B H -0.021732 0.739229 0.159121 0.072 Uiso 1 1 calc R . . . .
H17C H 0.073682 0.734594 0.207231 0.072 Uiso 1 1 calc R . . . .
C27 C -0.0350(4) 0.5085(3) 0.66610(14) 0.0367(9) Uani 1 1 d . . . . .
H27A H -0.023218 0.442063 0.673978 0.055 Uiso 1 1 calc R . . . .
H27B H -0.052209 0.544489 0.700303 0.055 Uiso 1 1 calc R . . . .
H27C H -0.109844 0.487470 0.639534 0.055 Uiso 1 1 calc R . . . .
C28 C 0.1125(4) 0.5311(4) 0.59041(15) 0.0452(10) Uani 1 1 d . . . . .
H28A H 0.124107 0.464633 0.598504 0.068 Uiso 1 1 calc R . . . .
H28B H 0.037297 0.509772 0.563997 0.068 Uiso 1 1 calc R . . . .
H28C H 0.192782 0.582201 0.574582 0.068 Uiso 1 1 calc R . . . .
C26 C 0.2006(4) 0.6183(4) 0.68347(15) 0.0432(10) Uani 1 1 d . . . . .
H26A H 0.211886 0.551622 0.691246 0.065 Uiso 1 1 calc R . . . .
H26B H 0.281479 0.670134 0.668327 0.065 Uiso 1 1 calc R . . . .
H26C H 0.182695 0.653878 0.717673 0.065 Uiso 1 1 calc R . . . .
C18 C -0.0067(5) 0.5882(4) 0.08621(15) 0.0536(13) Uani 1 1 d . . . . .
H18A H 0.070357 0.636737 0.067578 0.080 Uiso 1 1 calc R . . . .
H18B H -0.028670 0.510604 0.072583 0.080 Uiso 1 1 calc R . . . .
H18C H -0.082072 0.606019 0.078603 0.080 Uiso 1 1 calc R . . . .
C20 C -0.0929(4) 0.5316(3) 0.1751(2) 0.0503(11) Uani 1 1 d . . . . .
H20A H -0.113763 0.453952 0.162006 0.075 Uiso 1 1 calc R . . . .
H20B H -0.073243 0.543821 0.215035 0.075 Uiso 1 1 calc R . . . .
H20C H -0.168657 0.548456 0.166926 0.075 Uiso 1 1 calc R . . . .
C25 C 0.0696(5) 0.6870(3) 0.6306(2) 0.0582(13) Uani 1 1 d . . . . .
H25A H 0.150068 0.738601 0.615122 0.087 Uiso 1 1 calc R . . . .
H25B H -0.005253 0.665995 0.604072 0.087 Uiso 1 1 calc R . . . .
H25C H 0.052382 0.723015 0.664842 0.087 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
Co2 N5 1.960(3) . ?
Co2 N7 1.963(3) . ?
Co2 N8 1.935(3) . ?
Co2 N6 1.928(3) . ?
Co3 N12 1.976(3) . ?
Co3 N9 1.960(3) . ?
Co3 N11 1.964(3) . ?
Co3 N10 1.968(3) . ?
Co1 N1 1.966(3) . ?
Co1 N2 1.968(3) . ?
Co1 N4 1.970(3) . ?
Co1 N3 1.957(3) . ?
S1 C1 1.626(3) . ?
S9 C9 1.625(4) . ?
S4 C4 1.628(4) . ?
S11 C11 1.624(3) . ?
S12 C12 1.630(4) . ?
S3 C3 1.618(3) . ?
S5 C5 1.623(4) . ?
S7 C7 1.622(3) . ?
S2 C2 1.621(4) . ?
S10 C10 1.622(3) . ?
S8 C8 1.614(3) . ?
S6 C6 1.616(4) . ?
N14 C19 1.491(4) . ?
N14 C17 1.491(4) . ?
N14 C18 1.492(4) . ?
N14 C20 1.487(5) . ?
N15 C22 1.497(4) . ?
N15 C21 1.488(4) . ?
N15 C23 1.496(4) . ?
N15 C24 1.501(4) . ?
N17 C32 1.496(4) . ?
N17 C31 1.498(4) . ?
N17 C30 1.492(4) . ?
N17 C29 1.489(4) . ?
N5 C5 1.156(4) . ?
N1 C1 1.169(4) . ?
N18 C36 1.498(4) . ?
N18 C33 1.487(4) . ?
N18 C34 1.495(4) . ?
N18 C35 1.499(4) . ?
N13 C16 1.493(4) . ?
N13 C14 1.499(4) . ?
N13 C15 1.498(4) . ?
N13 C13 1.496(4) . ?
N12 C12 1.165(4) . ?
N7 C7 1.163(4) . ?
N9 C9 1.161(4) . ?
N2 C2 1.161(4) . ?
N4 C4 1.167(4) . ?
N3 C3 1.160(4) . ?
N8 C8 1.158(4) . ?
N11 C11 1.165(4) . ?
N10 C10 1.151(4) . ?
N16 C27 1.488(4) . ?
N16 C28 1.496(4) . ?
N16 C26 1.496(4) . ?
N16 C25 1.475(5) . ?
N6 C6 1.150(4) . ?

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
N5 Co2 N7 102.49(10) . . ?
N8 Co2 N5 107.82(12) . . ?
N8 Co2 N7 111.07(13) . . ?
N6 Co2 N5 113.01(13) . . ?
N6 Co2 N7 106.60(12) . . ?
N6 Co2 N8 115.15(12) . . ?
N9 Co3 N12 111.65(12) . . ?
N9 Co3 N11 107.10(12) . . ?
N9 Co3 N10 115.43(11) . . ?
N11 Co3 N12 109.53(12) . . ?
N11 Co3 N10 109.14(12) . . ?
N10 Co3 N12 103.90(12) . . ?
N1 Co1 N2 114.07(11) . . ?
N1 Co1 N4 111.52(12) . . ?
N2 Co1 N4 104.35(12) . . ?
N3 Co1 N1 105.48(12) . . ?
N3 Co1 N2 108.85(12) . . ?
N3 Co1 N4 112.72(12) . . ?
C19 N14 C18 110.1(3) . . ?
C17 N14 C19 110.0(3) . . ?
C17 N14 C18 109.0(3) . . ?
C20 N14 C19 109.6(3) . . ?
C20 N14 C17 108.8(3) . . ?
C20 N14 C18 109.4(3) . . ?
C22 N15 C24 109.6(2) . . ?
C21 N15 C22 109.2(2) . . ?
C21 N15 C23 109.3(2) . . ?
C21 N15 C24 109.9(2) . . ?
C23 N15 C22 109.6(2) . . ?
C23 N15 C24 109.2(2) . . ?
C32 N17 C31 109.1(3) . . ?
C30 N17 C32 109.3(3) . . ?
C30 N17 C31 109.6(3) . . ?
C29 N17 C32 109.3(3) . . ?
C29 N17 C31 109.8(3) . . ?
C29 N17 C30 109.8(3) . . ?
C5 N5 Co2 159.9(3) . . ?
C1 N1 Co1 165.9(3) . . ?
C36 N18 C35 109.7(2) . . ?
C33 N18 C36 108.8(2) . . ?
C33 N18 C34 109.9(3) . . ?
C33 N18 C35 109.7(3) . . ?
C34 N18 C36 108.9(3) . . ?
C34 N18 C35 109.8(3) . . ?
C16 N13 C14 109.2(3) . . ?
C16 N13 C15 108.9(2) . . ?
C16 N13 C13 109.7(3) . . ?
C15 N13 C14 110.0(3) . . ?
C13 N13 C14 109.4(3) . . ?
C13 N13 C15 109.6(3) . . ?
C12 N12 Co3 174.2(3) . . ?
C7 N7 Co2 168.5(3) . . ?
C9 N9 Co3 165.0(3) . . ?
C2 N2 Co1 171.8(3) . . ?
C4 N4 Co1 174.4(3) . . ?
C3 N3 Co1 173.3(3) . . ?
C8 N8 Co2 164.2(3) . . ?
C11 N11 Co3 170.5(3) . . ?
C10 N10 Co3 171.6(3) . . ?
C27 N16 C28 109.0(3) . . ?
C27 N16 C26 108.9(3) . . ?
C28 N16 C26 109.9(3) . . ?
C25 N16 C27 109.5(3) . . ?
C25 N16 C28 109.8(3) . . ?
C25 N16 C26 109.7(3) . . ?
C6 N6 Co2 168.1(3) . . ?
N7 C7 S7 178.5(3) . . ?
N11 C11 S11 179.1(3) . . ?
N4 C4 S4 178.7(3) . . ?
N1 C1 S1 178.5(3) . . ?
N8 C8 S8 179.0(3) . . ?
N9 C9 S9 179.0(3) . . ?
N3 C3 S3 179.2(3) . . ?
N2 C2 S2 179.6(3) . . ?
N5 C5 S5 178.9(3) . . ?
N12 C12 S12 178.9(3) . . ?
N6 C6 S6 178.6(4) . . ?
N10 C10 S10 179.4(3) . . ?

# start Validation Reply Form
_vrf_PLAT911_NMB_Compound_2      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         41 Report
RESPONSE: Unit cell symmetry combined with a long c-axis results in FCF 
reflections likely obscured by the beamstop. 
;
# end Validation Reply Form

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7687(7)
2 0.2313(7)

