#------------------------------------------------------------------------------
#$Date: 2024-09-04 18:50:02 +0300 (Wed, 04 Sep 2024) $
#$Revision: 294366 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/69/7716957.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716957
loop_
_publ_author_name
'Singh, Anupam'
'Kumar, Rajesh'
'Patel, Riya'
'Trishna, ?'
'Gautam, Ram Nayan'
'Bharty, M. K.'
'Prasad, Lal Bahadur'
_publ_section_title
;
 Dithiocarbamate-based novel anti-histaminic agents: synthesis,
 characterization, crystal structure and thermal study.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14077
_journal_page_last               14088
_journal_paper_doi               10.1039/d4dt01777c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C42 H36 Co F3 N6 S6'
_chemical_formula_weight         933.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-19 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                116.2940(10)
_cell_angle_beta                 96.5480(10)
_cell_angle_gamma                97.9260(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0765(2)
_cell_length_b                   14.2922(2)
_cell_length_c                   15.4661(2)
_cell_measurement_reflns_used    33854
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7230
_cell_measurement_theta_min      2.4520
_cell_volume                     2131.40(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            81513
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.151
_diffrn_reflns_theta_min         2.454
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89185
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       Block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.769
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9062
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0615
_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)+(0.1231P)²+0.7151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6359
_reflns_number_total             9062
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01777c2.cif
_cod_data_source_block           shelx
_cod_database_code               7716957
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.70610(5) 0.35894(3) 0.66635(3) 0.05125(18) Uani 1 1 d . U . . .
S5 S 0.70733(10) 0.19022(7) 0.64293(7) 0.0564(3) Uani 1 1 d . U . . .
S3 S 0.65758(10) 0.50393(7) 0.65767(7) 0.0585(3) Uani 1 1 d . U . . .
S4 S 0.49838(10) 0.33323(7) 0.65723(8) 0.0601(3) Uani 1 1 d . U . . .
S1 S 0.76116(9) 0.44453(8) 0.83403(7) 0.0584(3) Uani 1 1 d . U . . .
S2 S 0.91327(10) 0.42341(8) 0.69487(7) 0.0600(3) Uani 1 1 d . U . . .
S6 S 0.69034(11) 0.26393(7) 0.50212(7) 0.0632(3) Uani 1 1 d . U . . .
N3 N 0.4086(3) 0.4884(2) 0.6336(2) 0.0563(7) Uani 1 1 d . U . . .
N5 N 0.6745(3) 0.0555(2) 0.4493(2) 0.0574(8) Uani 1 1 d . U . . .
N1 N 0.9960(3) 0.5605(3) 0.8861(2) 0.0583(8) Uani 1 1 d . U . . .
N6 N 0.7984(4) -0.1512(3) 0.3834(3) 0.0849(11) Uani 1 1 d . U . . .
N4 N 0.3007(4) 0.7105(3) 0.7190(3) 0.0862(11) Uani 1 1 d . U . . .
C3 C 1.2153(4) 0.5422(3) 0.8743(3) 0.0610(9) Uani 1 1 d . U . . .
C15 C 0.5059(4) 0.4491(3) 0.6483(3) 0.0544(8) Uani 1 1 d . U . . .
C31 C 0.7745(4) -0.0797(3) 0.4710(3) 0.0605(9) Uani 1 1 d . U . . .
C17 C 0.4135(4) 0.6827(3) 0.7142(3) 0.0611(9) Uani 1 1 d . U . . .
C29 C 0.6892(3) 0.1544(3) 0.5203(3) 0.0530(8) Uani 1 1 d . U . . .
C16 C 0.4223(4) 0.5860(3) 0.6228(3) 0.0628(10) Uani 1 1 d . U . . .
H16A H 0.358125 0.575386 0.569107 0.075 Uiso 1 1 calc R U . . .
H16B H 0.502169 0.598944 0.605547 0.075 Uiso 1 1 calc R U . . .
C1 C 0.9045(4) 0.4863(3) 0.8162(3) 0.0537(8) Uani 1 1 d . U . . .
C23 C 0.2145(4) 0.3776(3) 0.5164(3) 0.0599(9) Uani 1 1 d . U . . .
C4 C 1.1874(4) 0.4435(4) 0.8642(3) 0.0696(11) Uani 1 1 d . U . . .
H4 H 1.105308 0.409349 0.853716 0.084 Uiso 1 1 calc R U . . .
C2 C 1.1104(4) 0.5974(3) 0.8638(3) 0.0651(10) Uani 1 1 d . U . . .
H2A H 1.138147 0.673495 0.907040 0.078 Uiso 1 1 calc R U . . .
H2B H 1.093726 0.586982 0.796847 0.078 Uiso 1 1 calc R U . . .
C22 C 0.2821(4) 0.4333(3) 0.6204(3) 0.0627(10) Uani 1 1 d . U . . .
H22A H 0.236464 0.484669 0.659714 0.075 Uiso 1 1 calc R U . . .
H22B H 0.284402 0.381411 0.644716 0.075 Uiso 1 1 calc R U . . .
C30 C 0.6581(4) -0.0378(3) 0.4666(3) 0.0603(9) Uani 1 1 d . U . . .
H30A H 0.593965 -0.094172 0.414325 0.072 Uiso 1 1 calc R U . . .
H30B H 0.629599 -0.018926 0.528031 0.072 Uiso 1 1 calc R U . . .
C37 C 0.5585(4) -0.0224(3) 0.2765(3) 0.0665(10) Uani 1 1 d . U . . .
C24 C 0.2630(4) 0.3036(3) 0.4441(3) 0.0699(11) Uani 1 1 d . U . . .
H24 H 0.338562 0.288232 0.460521 0.084 Uiso 1 1 calc R U . . .
C36 C 0.6796(4) 0.0338(3) 0.3465(3) 0.0670(10) Uani 1 1 d . U . . .
H36A H 0.707027 0.100996 0.346077 0.080 Uiso 1 1 calc R U . . .
H36B H 0.740955 -0.009215 0.323821 0.080 Uiso 1 1 calc R U . . .
N8 N 1.3351(4) 0.5935(4) 0.8887(3) 0.0939(13) Uani 1 1 d . U . . .
C8 C 0.9829(4) 0.6113(4) 0.9897(3) 0.0719(11) Uani 1 1 d D U . . .
H8AA H 1.057688 0.611932 1.029428 0.086 Uiso 0.58 1 calc R U P A 1
H8AB H 0.914272 0.566765 0.996715 0.086 Uiso 0.58 1 calc R U P A 1
H8BC H 1.061591 0.625040 1.032383 0.086 Uiso 0.42 1 calc R U P B 2
H8BD H 0.921508 0.564590 1.000845 0.086 Uiso 0.42 1 calc R U P B 2
C32 C 0.8503(4) -0.0523(4) 0.5565(3) 0.0731(11) Uani 1 1 d . U . . .
H32 H 0.832855 -0.003771 0.615396 0.088 Uiso 1 1 calc R U . . .
C34 C 0.9770(5) -0.1653(4) 0.4710(5) 0.0873(14) Uani 1 1 d . U . . .
H34 H 1.045996 -0.195900 0.469999 0.105 Uiso 1 1 calc R U . . .
C35 C 0.9014(5) -0.1907(4) 0.3870(4) 0.0874(14) Uani 1 1 d . U . . .
H35 H 0.920537 -0.237720 0.328196 0.105 Uiso 1 1 calc R U . . .
C28 C 0.1036(5) 0.3980(5) 0.4896(4) 0.0934(16) Uani 1 1 d . U . . .
H28 H 0.069703 0.448125 0.537046 0.112 Uiso 1 1 calc R U . . .
C7 C 1.4281(5) 0.5420(6) 0.8922(4) 0.0947(16) Uani 1 1 d . U . . .
H7 H 1.510175 0.574826 0.900519 0.114 Uiso 1 1 calc R U . . .
C25 C 0.2005(6) 0.2526(4) 0.3480(4) 0.0888(14) Uani 1 1 d . U . . .
H25 H 0.233678 0.202995 0.299462 0.107 Uiso 1 1 calc R U . . .
C42 C 0.4621(5) 0.0267(4) 0.2790(4) 0.0895(15) Uani 1 1 d . U . . .
H42 H 0.469835 0.096875 0.326826 0.107 Uiso 1 1 calc R U . . .
C18 C 0.5125(5) 0.7388(4) 0.7888(4) 0.0812(13) Uani 1 1 d . U . . .
H18 H 0.588227 0.717632 0.784305 0.097 Uiso 1 1 calc R U . . .
C21 C 0.2914(6) 0.7993(4) 0.8012(4) 0.0918(15) Uani 1 1 d . U . . .
H21 H 0.215891 0.820829 0.805523 0.110 Uiso 1 1 calc R U . . .
C33 C 0.9540(5) -0.0956(4) 0.5575(5) 0.0895(14) Uani 1 1 d . U . . .
H33 H 1.006806 -0.077132 0.616440 0.107 Uiso 1 1 calc R U . . .
C20 C 0.3886(7) 0.8555(4) 0.8751(5) 0.1023(18) Uani 1 1 d . U . . .
H20 H 0.379383 0.915121 0.930280 0.123 Uiso 1 1 calc R U . . .
C9 C 0.961(5) 0.722(2) 1.0313(11) 0.078(4) Uani 0.58 1 d D U P C 1
C6 C 1.4002(5) 0.4406(6) 0.8834(4) 0.0924(15) Uani 1 1 d . U . . .
H6 H 1.463006 0.404650 0.886944 0.111 Uiso 1 1 calc R U . . .
C5 C 1.2812(6) 0.3952(5) 0.8697(4) 0.0937(15) Uani 1 1 d . U . . .
H5 H 1.262599 0.326869 0.863591 0.112 Uiso 1 1 calc R U . . .
C26 C 0.0908(6) 0.2749(6) 0.3244(4) 0.1005(17) Uani 1 1 d . U . . .
C38 C 0.5420(6) -0.1270(5) 0.2098(4) 0.110(2) Uani 1 1 d . U . . .
H38 H 0.604989 -0.163784 0.209962 0.132 Uiso 1 1 calc R U . . .
C19 C 0.5013(6) 0.8272(4) 0.8714(5) 0.1073(19) Uani 1 1 d . U . . .
H19 H 0.568695 0.866585 0.923196 0.129 Uiso 1 1 calc R U . . .
C27 C 0.0415(7) 0.3458(6) 0.3939(5) 0.120(2) Uani 1 1 d . U . . .
H27 H -0.035022 0.359482 0.376986 0.144 Uiso 1 1 calc R U . . .
C40 C 0.3432(7) -0.1260(6) 0.1427(4) 0.117(2) Uani 1 1 d . U . . .
C41 C 0.3520(6) -0.0264(6) 0.2111(5) 0.1114(19) Uani 1 1 d . U . . .
H41 H 0.285351 0.007111 0.213256 0.134 Uiso 1 1 calc R U . . .
F2 F 0.0311(6) 0.2210(6) 0.2280(4) 0.209(3) Uani 1 1 d . U . . .
F3 F 0.2384(5) -0.1710(5) 0.0734(4) 0.217(3) Uani 1 1 d . U . . .
C39 C 0.4334(7) -0.1783(6) 0.1427(5) 0.143(3) Uani 1 1 d . U . . .
H39 H 0.422554 -0.249760 0.096898 0.171 Uiso 1 1 calc R U . . .
C10 C 0.897(4) 0.7566(19) 0.9760(9) 0.110(4) Uani 0.58 1 d D U P C 1
H10 H 0.874168 0.712213 0.908538 0.132 Uiso 0.58 1 calc R U P C 1
C14 C 0.992(4) 0.7790(17) 1.1313(10) 0.118(4) Uani 0.58 1 d D U P C 1
H14 H 1.038422 0.757843 1.170686 0.141 Uiso 0.58 1 calc R U P C 1
C13 C 0.9438(19) 0.8755(11) 1.1698(10) 0.140(5) Uani 0.58 1 d D U P C 1
H13 H 0.956119 0.915400 1.237846 0.168 Uiso 0.58 1 calc R U P C 1
C11 C 0.863(3) 0.8535(14) 1.0138(12) 0.152(4) Uani 0.58 1 d D U P C 1
H11 H 0.827271 0.880650 0.974849 0.182 Uiso 0.58 1 calc R U P C 1
F12A F 0.8674(16) 1.0071(9) 1.1662(10) 0.237(5) Uani 0.58 1 d D U P C 1
C12 C 0.888(3) 0.9094(15) 1.1199(16) 0.158(6) Uani 0.58 1 d D U P C 1
C14A C 0.963(5) 0.796(2) 1.1082(15) 0.118(4) Uani 0.42 1 d D U P C 2
H14A H 0.994289 0.783379 1.159879 0.141 Uiso 0.42 1 calc R U P C 2
C9A C 0.942(8) 0.717(3) 1.0124(15) 0.078(4) Uani 0.42 1 d D U P C 2
C10A C 0.893(7) 0.744(3) 0.9435(14) 0.110(4) Uani 0.42 1 d D U P C 2
H10A H 0.891076 0.696964 0.878070 0.132 Uiso 0.42 1 calc R U P C 2
C11A C 0.847(4) 0.834(2) 0.9610(16) 0.152(4) Uani 0.42 1 d D U P C 2
H11A H 0.798978 0.842044 0.912300 0.182 Uiso 0.42 1 calc R U P C 2
C12A C 0.882(3) 0.9160(17) 1.0628(18) 0.158(6) Uani 0.42 1 d D U P C 2
C13A C 0.936(3) 0.8982(18) 1.1263(17) 0.140(5) Uani 0.42 1 d D U P C 2
H13A H 0.961546 0.954329 1.189913 0.168 Uiso 0.42 1 calc R U P C 2
F12B F 0.841(2) 1.0069(13) 1.0946(14) 0.237(5) Uani 0.42 1 d D U P C 2
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'
F F 0.0171 0.0103 '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'
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 Co1 S6 93.92(4) . . ?
S4 Co1 S2 167.28(4) . . ?
S6 Co1 S2 93.87(4) . . ?
S4 Co1 S3 76.57(4) . . ?
S6 Co1 S3 93.78(4) . . ?
S2 Co1 S3 92.89(4) . . ?
S4 Co1 S5 91.82(4) . . ?
S6 Co1 S5 76.48(4) . . ?
S2 Co1 S5 99.78(4) . . ?
S3 Co1 S5 164.44(4) . . ?
S4 Co1 S1 96.80(4) . . ?
S6 Co1 S1 167.96(5) . . ?
S2 Co1 S1 76.61(4) . . ?
S3 Co1 S1 94.03(4) . . ?
S5 Co1 S1 97.65(4) . . ?
C29 S5 Co1 86.14(13) . . ?
C15 S3 Co1 86.67(13) . . ?
C15 S4 Co1 86.98(14) . . ?
C1 S1 Co1 85.27(13) . . ?
C1 S2 Co1 86.04(13) . . ?
C29 S6 Co1 86.77(13) . . ?
C15 N3 C22 121.8(3) . . ?
C15 N3 C16 121.7(3) . . ?
C22 N3 C16 116.4(3) . . ?
C29 N5 C30 123.0(3) . . ?
C29 N5 C36 120.9(3) . . ?
C30 N5 C36 116.0(3) . . ?
C1 N1 C2 121.7(3) . . ?
C1 N1 C8 121.1(3) . . ?
C2 N1 C8 117.2(3) . . ?
C35 N6 C31 117.2(4) . . ?
C17 N4 C21 117.7(5) . . ?
C4 C3 N8 122.1(4) . . ?
C4 C3 C2 119.2(4) . . ?
N8 C3 C2 118.6(4) . . ?
N3 C15 S4 124.9(3) . . ?
N3 C15 S3 125.3(3) . . ?
S4 C15 S3 109.7(2) . . ?
C32 C31 N6 120.8(4) . . ?
C32 C31 C30 122.3(4) . . ?
N6 C31 C30 116.9(4) . . ?
C18 C17 N4 121.5(4) . . ?
C18 C17 C16 121.5(4) . . ?
N4 C17 C16 116.9(4) . . ?
N5 C29 S6 124.7(3) . . ?
N5 C29 S5 124.8(3) . . ?
S6 C29 S5 110.5(2) . . ?
N3 C16 C17 113.3(3) . . ?
N3 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
N3 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N1 C1 S2 123.7(3) . . ?
N1 C1 S1 125.1(3) . . ?
S2 C1 S1 111.1(2) . . ?
C28 C23 C24 118.1(4) . . ?
C28 C23 C22 121.3(4) . . ?
C24 C23 C22 120.6(4) . . ?
C3 C4 C5 117.9(5) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C2 C3 114.7(4) . . ?
N1 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
N1 C2 H2B 108.6 . . ?
C3 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
N3 C22 C23 113.4(3) . . ?
N3 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
N3 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N5 C30 C31 113.6(3) . . ?
N5 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
N5 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C42 C37 C38 118.4(5) . . ?
C42 C37 C36 121.9(4) . . ?
C38 C37 C36 119.7(5) . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C37 C36 N5 113.8(4) . . ?
C37 C36 H36A 108.8 . . ?
N5 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
N5 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C7 N8 C3 118.8(5) . . ?
N1 C8 C9 116.9(13) . . ?
N1 C8 C9A 108.1(15) . . ?
N1 C8 H8AA 108.1 . . ?
C9 C8 H8AA 108.1 . . ?
N1 C8 H8AB 108.1 . . ?
C9 C8 H8AB 108.1 . . ?
H8AA C8 H8AB 107.3 . . ?
N1 C8 H8BC 110.1 . . ?
C9A C8 H8BC 110.1 . . ?
N1 C8 H8BD 110.1 . . ?
C9A C8 H8BD 110.1 . . ?
H8BC C8 H8BD 108.4 . . ?
C31 C32 C33 120.4(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C35 C34 C33 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 N6 122.8(5) . . ?
C34 C35 H35 118.6 . . ?
N6 C35 H35 118.6 . . ?
C23 C28 C27 121.0(5) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
N8 C7 C6 119.6(5) . . ?
N8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C37 C42 C41 120.6(5) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C21 N4 121.3(5) . . ?
C20 C21 H21 119.4 . . ?
N4 C21 H21 119.4 . . ?
C34 C33 C32 118.4(5) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C21 C20 C19 121.3(5) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C10 C9 C14 122.2(11) . . ?
C10 C9 C8 122.0(11) . . ?
C14 C9 C8 114.9(11) . . ?
C5 C6 C7 118.5(5) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C6 C5 C4 123.1(6) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C27 C26 C25 120.8(5) . . ?
C27 C26 F2 121.6(7) . . ?
C25 C26 F2 117.6(7) . . ?
C37 C38 C39 120.3(6) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C20 C19 C18 118.2(5) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C26 C27 C28 120.0(6) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C41 C40 C39 121.6(6) . . ?
C41 C40 F3 116.5(8) . . ?
C39 C40 F3 121.8(7) . . ?
C40 C41 C42 118.8(6) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C40 C39 C38 119.9(6) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C9 C10 C11 123.6(12) . . ?
C9 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C9 C14 C13 113.0(13) . . ?
C9 C14 H14 123.5 . . ?
C13 C14 H14 123.5 . . ?
C12 C13 C14 125.3(14) . . ?
C12 C13 H13 117.3 . . ?
C14 C13 H13 117.3 . . ?
C10 C11 C12 113.5(13) . . ?
C10 C11 H11 123.3 . . ?
C12 C11 H11 123.3 . . ?
C13 C12 F12A 117.5(19) . . ?
C13 C12 C11 122.0(11) . . ?
F12A C12 C11 119.8(18) . . ?
C9A C14A C13A 118.0(16) . . ?
C9A C14A H14A 121.0 . . ?
C13A C14A H14A 121.0 . . ?
C10A C9A C14A 115.2(13) . . ?
C10A C9A C8 125.3(14) . . ?
C14A C9A C8 119.2(13) . . ?
C9A C10A C11A 126.8(17) . . ?
C9A C10A H10A 116.6 . . ?
C11A C10A H10A 116.6 . . ?
C10A C11A C12A 113.3(17) . . ?
C10A C11A H11A 123.4 . . ?
C12A C11A H11A 123.4 . . ?
C13A C12A F12B 117(2) . . ?
C13A C12A C11A 120.9(15) . . ?
F12B C12A C11A 122(2) . . ?
C12A C13A C14A 124.1(19) . . ?
C12A C13A H13A 117.9 . . ?
C14A C13A H13A 117.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 S4 2.2574(11) . ?
Co1 S6 2.2590(11) . ?
Co1 S2 2.2661(11) . ?
Co1 S3 2.2667(10) . ?
Co1 S5 2.2765(10) . ?
Co1 S1 2.2841(10) . ?
S5 C29 1.710(4) . ?
S3 C15 1.715(4) . ?
S4 C15 1.714(4) . ?
S1 C1 1.714(4) . ?
S2 C1 1.705(4) . ?
S6 C29 1.707(4) . ?
N3 C15 1.323(5) . ?
N3 C22 1.454(5) . ?
N3 C16 1.466(5) . ?
N5 C29 1.324(4) . ?
N5 C30 1.464(5) . ?
N5 C36 1.488(5) . ?
N1 C1 1.326(5) . ?
N1 C2 1.442(5) . ?
N1 C8 1.472(5) . ?
N6 C35 1.347(6) . ?
N6 C31 1.371(5) . ?
N4 C17 1.361(6) . ?
N4 C21 1.369(6) . ?
C3 C4 1.336(6) . ?
C3 N8 1.367(6) . ?
C3 C2 1.524(6) . ?
C31 C32 1.343(6) . ?
C31 C30 1.502(6) . ?
C17 C18 1.351(6) . ?
C17 C16 1.502(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C23 C28 1.362(6) . ?
C23 C24 1.379(6) . ?
C23 C22 1.486(6) . ?
C4 C5 1.339(7) . ?
C4 H4 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C37 C42 1.352(7) . ?
C37 C38 1.359(6) . ?
C37 C36 1.489(6) . ?
C24 C25 1.373(7) . ?
C24 H24 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
N8 C7 1.355(7) . ?
C8 C9 1.490(11) . ?
C8 C9A 1.537(13) . ?
C8 H8AA 0.9700 . ?
C8 H8AB 0.9700 . ?
C8 H8BC 0.9700 . ?
C8 H8BD 0.9700 . ?
C32 C33 1.380(7) . ?
C32 H32 0.9300 . ?
C34 C35 1.331(8) . ?
C34 C33 1.346(8) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C28 C27 1.366(8) . ?
C28 H28 0.9300 . ?
C7 C6 1.382(9) . ?
C7 H7 0.9300 . ?
C25 C26 1.349(8) . ?
C25 H25 0.9300 . ?
C42 C41 1.383(8) . ?
C42 H42 0.9300 . ?
C18 C19 1.376(7) . ?
C18 H18 0.9300 . ?
C21 C20 1.334(8) . ?
C21 H21 0.9300 . ?
C33 H33 0.9300 . ?
C20 C19 1.363(9) . ?
C20 H20 0.9300 . ?
C9 C10 1.346(13) . ?
C9 C14 1.363(11) . ?
C6 C5 1.335(8) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C26 C27 1.343(9) . ?
C26 F2 1.368(7) . ?
C38 C39 1.364(9) . ?
C38 H38 0.9300 . ?
C19 H19 0.9300 . ?
C27 H27 0.9300 . ?
C40 C41 1.326(9) . ?
C40 C39 1.327(10) . ?
C40 F3 1.346(7) . ?
C41 H41 0.9300 . ?
C39 H39 0.9300 . ?
C10 C11 1.370(13) . ?
C10 H10 0.9300 . ?
C14 C13 1.444(17) . ?
C14 H14 0.9300 . ?
C13 C12 1.23(2) . ?
C13 H13 0.9300 . ?
C11 C12 1.44(2) . ?
C11 H11 0.9300 . ?
F12A C12 1.325(13) . ?
C14A C9A 1.375(13) . ?
C14A C13A 1.45(2) . ?
C14A H14A 0.9300 . ?
C9A C10A 1.368(16) . ?
C10A C11A 1.376(15) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.45(2) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.23(3) . ?
C12A F12B 1.337(15) . ?
C13A H13A 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C16 H16B S3 0.97 2.60 3.090(4) 111.5 . yes
C2 H2A F3 0.97 2.53 3.409(7) 151.0 1_666 yes
C22 H22B S4 0.97 2.57 3.076(4) 112.8 . yes
C36 H36A S6 0.97 2.55 3.073(4) 113.5 . yes
C36 H36B N6 0.97 2.69 3.342(6) 124.8 . yes
C21 H21 F12A^a 0.93 2.62 3.363(11) 137.6 2_677 yes
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
C22 N3 C15 S4 -1.8(5) . . . . ?
C16 N3 C15 S4 -177.5(3) . . . . ?
C22 N3 C15 S3 176.1(3) . . . . ?
C16 N3 C15 S3 0.4(5) . . . . ?
Co1 S4 C15 N3 175.6(3) . . . . ?
Co1 S4 C15 S3 -2.61(17) . . . . ?
Co1 S3 C15 N3 -175.6(3) . . . . ?
Co1 S3 C15 S4 2.60(17) . . . . ?
C35 N6 C31 C32 -1.1(7) . . . . ?
C35 N6 C31 C30 -178.7(4) . . . . ?
C21 N4 C17 C18 1.7(7) . . . . ?
C21 N4 C17 C16 -179.1(4) . . . . ?
C30 N5 C29 S6 -171.9(3) . . . . ?
C36 N5 C29 S6 10.9(5) . . . . ?
C30 N5 C29 S5 7.1(5) . . . . ?
C36 N5 C29 S5 -170.1(3) . . . . ?
Co1 S6 C29 N5 176.3(3) . . . . ?
Co1 S6 C29 S5 -2.83(18) . . . . ?
Co1 S5 C29 N5 -176.3(3) . . . . ?
Co1 S5 C29 S6 2.81(18) . . . . ?
C15 N3 C16 C17 -101.8(4) . . . . ?
C22 N3 C16 C17 82.3(4) . . . . ?
C18 C17 C16 N3 82.7(5) . . . . ?
N4 C17 C16 N3 -96.5(4) . . . . ?
C2 N1 C1 S2 2.5(5) . . . . ?
C8 N1 C1 S2 -179.5(3) . . . . ?
C2 N1 C1 S1 -174.9(3) . . . . ?
C8 N1 C1 S1 3.1(6) . . . . ?
Co1 S2 C1 N1 -169.0(3) . . . . ?
Co1 S2 C1 S1 8.74(18) . . . . ?
Co1 S1 C1 N1 169.0(3) . . . . ?
Co1 S1 C1 S2 -8.68(18) . . . . ?
N8 C3 C4 C5 0.7(7) . . . . ?
C2 C3 C4 C5 177.2(4) . . . . ?
C1 N1 C2 C3 -95.6(4) . . . . ?
C8 N1 C2 C3 86.4(4) . . . . ?
C4 C3 C2 N1 25.8(5) . . . . ?
N8 C3 C2 N1 -157.5(4) . . . . ?
C15 N3 C22 C23 -103.4(4) . . . . ?
C16 N3 C22 C23 72.5(4) . . . . ?
C28 C23 C22 N3 -124.4(5) . . . . ?
C24 C23 C22 N3 55.5(5) . . . . ?
C29 N5 C30 C31 -100.6(4) . . . . ?
C36 N5 C30 C31 76.8(4) . . . . ?
C32 C31 C30 N5 96.0(5) . . . . ?
N6 C31 C30 N5 -86.4(4) . . . . ?
C28 C23 C24 C25 0.1(7) . . . . ?
C22 C23 C24 C25 -179.8(4) . . . . ?
C42 C37 C36 N5 70.8(6) . . . . ?
C38 C37 C36 N5 -107.1(6) . . . . ?
C29 N5 C36 C37 -112.8(4) . . . . ?
C30 N5 C36 C37 69.9(5) . . . . ?
C4 C3 N8 C7 0.4(7) . . . . ?
C2 C3 N8 C7 -176.1(4) . . . . ?
C1 N1 C8 C9 -105(3) . . . . ?
C2 N1 C8 C9 73(3) . . . . ?
C1 N1 C8 C9A -96(4) . . . . ?
C2 N1 C8 C9A 82(4) . . . . ?
N6 C31 C32 C33 0.1(7) . . . . ?
C30 C31 C32 C33 177.7(4) . . . . ?
C33 C34 C35 N6 -1.5(8) . . . . ?
C31 N6 C35 C34 1.8(7) . . . . ?
C24 C23 C28 C27 0.7(8) . . . . ?
C22 C23 C28 C27 -179.4(6) . . . . ?
C3 N8 C7 C6 -1.4(8) . . . . ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C38 C37 C42 C41 -4.1(8) . . . . ?
C36 C37 C42 C41 178.0(5) . . . . ?
N4 C17 C18 C19 -1.0(8) . . . . ?
C16 C17 C18 C19 179.8(5) . . . . ?
C17 N4 C21 C20 -1.4(8) . . . . ?
C35 C34 C33 C32 0.5(8) . . . . ?
C31 C32 C33 C34 0.2(7) . . . . ?
N4 C21 C20 C19 0.5(10) . . . . ?
N1 C8 C9 C10 33(6) . . . . ?
N1 C8 C9 C14 -158(4) . . . . ?
N8 C7 C6 C5 1.3(8) . . . . ?
C7 C6 C5 C4 -0.1(9) . . . . ?
C3 C4 C5 C6 -0.9(8) . . . . ?
C24 C25 C26 C27 -0.5(9) . . . . ?
C24 C25 C26 F2 -179.1(5) . . . . ?
C42 C37 C38 C39 4.7(10) . . . . ?
C36 C37 C38 C39 -177.4(6) . . . . ?
C21 C20 C19 C18 0.2(10) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
C25 C26 C27 C28 1.3(11) . . . . ?
F2 C26 C27 C28 179.8(6) . . . . ?
C23 C28 C27 C26 -1.4(11) . . . . ?
C39 C40 C41 C42 5.3(12) . . . . ?
F3 C40 C41 C42 -174.5(7) . . . . ?
C37 C42 C41 C40 -0.7(10) . . . . ?
C41 C40 C39 C38 -4.7(14) . . . . ?
F3 C40 C39 C38 175.0(8) . . . . ?
C37 C38 C39 C40 -0.4(13) . . . . ?
C14 C9 C10 C11 4(9) . . . . ?
C8 C9 C10 C11 172(4) . . . . ?
C10 C9 C14 C13 2(8) . . . . ?
C8 C9 C14 C13 -167(4) . . . . ?
C9 C14 C13 C12 -5(6) . . . . ?
C9 C10 C11 C12 -8(7) . . . . ?
C14 C13 C12 F12A -170(3) . . . . ?
C14 C13 C12 C11 0(5) . . . . ?
C10 C11 C12 C13 6(5) . . . . ?
C10 C11 C12 F12A 175(3) . . . . ?
C13A C14A C9A C10A -1(11) . . . . ?
C13A C14A C9A C8 173(5) . . . . ?
N1 C8 C9A C10A 16(9) . . . . ?
N1 C8 C9A C14A -158(6) . . . . ?
C14A C9A C10A C11A -11(13) . . . . ?
C8 C9A C10A C11A 175(7) . . . . ?
C9A C10A C11A C12A 15(11) . . . . ?
C10A C11A C12A C13A -7(7) . . . . ?
C10A C11A C12A F12B -177(5) . . . . ?
F12B C12A C13A C14A 166(4) . . . . ?
C11A C12A C13A C14A -4(6) . . . . ?
C9A C14A C13A C12A 9(9) . . . . ?
