#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/64/7056476.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_7056476
loop_
_publ_author_name
'Khatua, Suman'
'Naskar, Tilak'
'Nandi, Chandan'
'Majumdar, Amit'
_publ_section_title
;
 Mononuclear Bis(dithiolene) Mo(IV) and W(IV) Complexes with P, P; S, S;
 O, S and O, O Donor Ligands: A Comparative Reactivity Study
;
_journal_issue                   18
_journal_name_full               'New J. Chem.'
_journal_page_first              9769
_journal_page_last               9783
_journal_paper_doi               10.1039/C7NJ01797A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         '2(C36 H30 N P2), C14 H4 N4 S6 W'
_chemical_formula_sum            'C86 H64 N6 P4 S6 W'
_chemical_formula_weight         1681.52
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-12-19
_audit_creation_method
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4975)
;
_audit_update_record
;
2017-03-16 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.361(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.662(3)
_cell_length_b                   10.529(2)
_cell_length_c                   22.676(4)
_cell_measurement_reflns_used    10289
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.29
_cell_volume                     3978.4(12)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.7-1 (Bruker-Axs,2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38779
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.902
_diffrn_reflns_theta_min         1.276
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1264 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.6235.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.034
_refine_diff_density_min         -2.299
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0334P)²+5.1537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6569
_reflns_number_total             7705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj01797a2.cif
_cod_data_source_block           Wbdt
_cod_original_cell_volume        3978.4(13)
_cod_database_code               7056476
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2014-3
_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.
;
_shelx_estimated_absorpt_t_max   0.845
_shelx_estimated_absorpt_t_min   0.722
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(S3) = Uanis(C5) = Uanis(C6) = Uanis(C7)
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C6(H6),
 C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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
C8 C 0.2572(2) 0.2074(4) 0.59329(19) 0.0477(10) Uani 1 1 d . . .
C9 C 0.1886(3) 0.2620(4) 0.5525(2) 0.0632(13) Uani 1 1 d . . .
H9 H 0.1661 0.2298 0.5123 0.076 Uiso 1 1 calc R . .
C10 C 0.1535(4) 0.3641(5) 0.5713(3) 0.0900(19) Uani 1 1 d . . .
H10 H 0.1061 0.3982 0.5443 0.108 Uiso 1 1 calc R . .
C11 C 0.1878(4) 0.4155(6) 0.6292(3) 0.101(2) Uani 1 1 d . . .
H11 H 0.1634 0.4839 0.6417 0.122 Uiso 1 1 calc R . .
C12 C 0.2572(4) 0.3671(6) 0.6685(3) 0.096(2) Uani 1 1 d . . .
H12 H 0.2818 0.4053 0.7071 0.116 Uiso 1 1 calc R . .
C13 C 0.2920(3) 0.2615(5) 0.6518(2) 0.0716(14) Uani 1 1 d . . .
H13 H 0.3386 0.2268 0.6797 0.086 Uiso 1 1 calc R . .
C14 C 0.3820(2) 0.1445(4) 0.54343(18) 0.0441(9) Uani 1 1 d . . .
C15 C 0.3835(3) 0.1270(5) 0.4843(2) 0.0684(14) Uani 1 1 d . . .
H15 H 0.3439 0.0785 0.4559 0.082 Uiso 1 1 calc R . .
C16 C 0.4436(3) 0.1811(7) 0.4666(3) 0.091(2) Uani 1 1 d . . .
H16 H 0.4444 0.1686 0.4262 0.109 Uiso 1 1 calc R . .
C17 C 0.5012(3) 0.2518(6) 0.5071(3) 0.0846(18) Uani 1 1 d . . .
H17 H 0.5419 0.2868 0.4947 0.101 Uiso 1 1 calc R . .
C18 C 0.5003(3) 0.2722(5) 0.5655(3) 0.0703(14) Uani 1 1 d . . .
H18 H 0.5399 0.3220 0.5930 0.084 Uiso 1 1 calc R . .
C19 C 0.4405(3) 0.2195(4) 0.5846(2) 0.0579(11) Uani 1 1 d . . .
H19 H 0.4395 0.2342 0.6248 0.069 Uiso 1 1 calc R . .
C20 C 0.3497(2) -0.0256(4) 0.63216(18) 0.0463(9) Uani 1 1 d . . .
C21 C 0.4193(3) -0.0884(4) 0.6353(2) 0.0563(11) Uani 1 1 d . . .
H21 H 0.4452 -0.0696 0.6067 0.068 Uiso 1 1 calc R . .
C22 C 0.4506(3) -0.1786(5) 0.6804(3) 0.0741(15) Uani 1 1 d . . .
H22 H 0.4975 -0.2208 0.6822 0.089 Uiso 1 1 calc R . .
C23 C 0.4138(4) -0.2069(6) 0.7225(3) 0.0827(17) Uani 1 1 d . . .
H23 H 0.4351 -0.2687 0.7528 0.099 Uiso 1 1 calc R . .
C24 C 0.3458(3) -0.1448(6) 0.7204(3) 0.0874(18) Uani 1 1 d . . .
H24 H 0.3211 -0.1633 0.7497 0.105 Uiso 1 1 calc R . .
C25 C 0.3129(3) -0.0542(5) 0.6750(2) 0.0726(15) Uani 1 1 d . . .
H25 H 0.2658 -0.0128 0.6736 0.087 Uiso 1 1 calc R . .
C26 C 0.1319(2) -0.1000(3) 0.40935(17) 0.0398(9) Uani 1 1 d . . .
C27 C 0.1434(2) 0.0005(4) 0.37464(19) 0.0492(10) Uani 1 1 d . . .
H27 H 0.1820 0.0616 0.3930 0.059 Uiso 1 1 calc R . .
C28 C 0.0974(3) 0.0104(5) 0.3123(2) 0.0627(12) Uani 1 1 d . . .
H28 H 0.1049 0.0783 0.2886 0.075 Uiso 1 1 calc R . .
C29 C 0.0410(3) -0.0796(5) 0.2856(2) 0.0717(14) Uani 1 1 d . . .
H29 H 0.0106 -0.0732 0.2435 0.086 Uiso 1 1 calc R . .
C30 C 0.0288(3) -0.1784(5) 0.3198(2) 0.0717(15) Uani 1 1 d . . .
H30 H -0.0101 -0.2389 0.3010 0.086 Uiso 1 1 calc R . .
C31 C 0.0731(3) -0.1896(4) 0.3816(2) 0.0597(12) Uani 1 1 d . . .
H31 H 0.0641 -0.2569 0.4050 0.072 Uiso 1 1 calc R . .
C32 C 0.1282(2) -0.1535(4) 0.53337(18) 0.0426(9) Uani 1 1 d . . .
C33 C 0.1003(3) -0.2762(4) 0.5354(2) 0.0578(11) Uani 1 1 d . . .
H33 H 0.1183 -0.3420 0.5161 0.069 Uiso 1 1 calc R . .
C34 C 0.0465(3) -0.3013(5) 0.5658(3) 0.0719(14) Uani 1 1 d . . .
H34 H 0.0277 -0.3835 0.5667 0.086 Uiso 1 1 calc R . .
C35 C 0.0205(3) -0.2047(5) 0.5948(2) 0.0691(14) Uani 1 1 d . . .
H35 H -0.0157 -0.2216 0.6157 0.083 Uiso 1 1 calc R . .
C36 C 0.0476(3) -0.0832(5) 0.5931(2) 0.0679(13) Uani 1 1 d . . .
H36 H 0.0297 -0.0179 0.6128 0.081 Uiso 1 1 calc R . .
C37 C 0.1013(2) -0.0577(4) 0.5623(2) 0.0551(11) Uani 1 1 d . . .
H37 H 0.1194 0.0249 0.5611 0.066 Uiso 1 1 calc R . .
C38 C 0.2531(2) -0.2576(3) 0.49363(19) 0.0414(9) Uani 1 1 d . . .
C39 C 0.2643(2) -0.3056(4) 0.4403(2) 0.0507(10) Uani 1 1 d . . .
H39 H 0.2426 -0.2633 0.4024 0.061 Uiso 1 1 calc R . .
C40 C 0.3074(3) -0.4157(5) 0.4431(3) 0.0642(13) Uani 1 1 d . . .
H40 H 0.3142 -0.4481 0.4070 0.077 Uiso 1 1 calc R . .
C41 C 0.3400(3) -0.4775(5) 0.4987(3) 0.0737(15) Uani 1 1 d . . .
H41 H 0.3685 -0.5524 0.5002 0.088 Uiso 1 1 calc R . .
C42 C 0.3311(3) -0.4305(5) 0.5520(3) 0.0731(15) Uani 1 1 d . . .
H42 H 0.3541 -0.4725 0.5898 0.088 Uiso 1 1 calc R . .
C43 C 0.2880(3) -0.3204(4) 0.5498(2) 0.0560(11) Uani 1 1 d . . .
H43 H 0.2824 -0.2880 0.5863 0.067 Uiso 1 1 calc R . .
N3 N 0.24066(19) 0.0101(3) 0.50983(15) 0.0451(8) Uani 1 1 d . . .
P1 P 0.30337(6) 0.07778(10) 0.56701(5) 0.0391(2) Uani 1 1 d . . .
P2 P 0.19339(6) -0.11792(9) 0.48945(5) 0.0371(2) Uani 1 1 d . . .
C1 C 0.0957(2) 0.4444(4) 0.2559(2) 0.0468(10) Uani 1 1 d . . .
C2 C 0.0235(3) 0.5177(4) 0.2345(2) 0.0636(13) Uani 1 1 d . . .
C3 C 0.3680(2) 0.4163(4) 0.1833(2) 0.0459(10) Uani 1 1 d . . .
C4 C 0.3972(3) 0.4601(4) 0.1354(2) 0.0563(11) Uani 1 1 d . . .
C5 C 0.2798(3) -0.0459(4) 0.27859(18) 0.0487(2) Uani 1 1 d . . .
C6 C 0.3103(3) -0.1601(4) 0.30775(19) 0.0487(2) Uani 1 1 d . . .
H6 H 0.3505 -0.1610 0.3466 0.058 Uiso 1 1 calc R . .
C7 C 0.2793(3) -0.2728(4) 0.27747(18) 0.0487(2) Uani 1 1 d . . .
H7 H 0.3000 -0.3497 0.2960 0.058 Uiso 1 1 calc R . .
N1 N 0.4191(3) 0.4941(4) 0.0963(2) 0.0800(14) Uani 1 1 d . . .
N2 N -0.0342(3) 0.5738(5) 0.2172(3) 0.0963(16) Uani 1 1 d . . .
S1 S 0.13249(6) 0.38831(9) 0.19918(5) 0.0456(2) Uani 1 1 d . . .
S2 S 0.28287(6) 0.32124(10) 0.15939(5) 0.0463(2) Uani 1 1 d . . .
S3 S 0.31628(7) 0.09881(9) 0.31449(5) 0.0487(2) Uani 1 1 d . . .
W1 W 0.2500 0.26789(2) 0.2500 0.03472(7) Uani 1 2 d S T P
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C9 C8 C13 118.8(4) . .
C9 C8 P1 119.3(3) . .
C13 C8 P1 121.7(3) . .
C8 C9 H9 120.0 . .
C10 C9 C8 120.1(5) . .
C10 C9 H9 120.0 . .
C9 C10 H10 119.7 . .
C11 C10 C9 120.5(5) . .
C11 C10 H10 119.7 . .
C10 C11 H11 120.0 . .
C12 C11 C10 120.0(5) . .
C12 C11 H11 120.0 . .
C11 C12 H12 119.7 . .
C11 C12 C13 120.7(6) . .
C13 C12 H12 119.7 . .
C8 C13 H13 120.1 . .
C12 C13 C8 119.7(5) . .
C12 C13 H13 120.1 . .
C15 C14 C19 119.2(4) . .
C15 C14 P1 120.7(3) . .
C19 C14 P1 120.0(3) . .
C14 C15 H15 120.0 . .
C14 C15 C16 119.9(4) . .
C16 C15 H15 120.0 . .
C15 C16 H16 119.6 . .
C17 C16 C15 120.8(5) . .
C17 C16 H16 119.6 . .
C16 C17 H17 119.8 . .
C18 C17 C16 120.4(5) . .
C18 C17 H17 119.8 . .
C17 C18 H18 119.9 . .
C17 C18 C19 120.3(5) . .
C19 C18 H18 119.9 . .
C14 C19 H19 120.3 . .
C18 C19 C14 119.5(4) . .
C18 C19 H19 120.3 . .
C21 C20 P1 119.2(3) . .
C25 C20 C21 118.9(4) . .
C25 C20 P1 121.5(3) . .
C20 C21 H21 119.9 . .
C22 C21 C20 120.2(5) . .
C22 C21 H21 119.9 . .
C21 C22 H22 119.7 . .
C23 C22 C21 120.6(5) . .
C23 C22 H22 119.7 . .
C22 C23 H23 120.1 . .
C24 C23 C22 119.7(5) . .
C24 C23 H23 120.1 . .
C23 C24 H24 119.7 . .
C23 C24 C25 120.6(5) . .
C25 C24 H24 119.7 . .
C20 C25 C24 119.9(5) . .
C20 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C27 C26 C31 119.6(4) . .
C27 C26 P2 120.5(3) . .
C31 C26 P2 119.9(3) . .
C26 C27 H27 120.1 . .
C26 C27 C28 119.7(4) . .
C28 C27 H27 120.1 . .
C27 C28 H28 120.1 . .
C29 C28 C27 119.9(5) . .
C29 C28 H28 120.1 . .
C28 C29 H29 119.7 . .
C30 C29 C28 120.7(5) . .
C30 C29 H29 119.7 . .
C29 C30 H30 119.8 . .
C29 C30 C31 120.5(5) . .
C31 C30 H30 119.8 . .
C26 C31 H31 120.2 . .
C30 C31 C26 119.6(5) . .
C30 C31 H31 120.2 . .
C33 C32 P2 120.9(3) . .
C37 C32 C33 119.0(4) . .
C37 C32 P2 120.0(3) . .
C32 C33 H33 119.7 . .
C34 C33 C32 120.6(4) . .
C34 C33 H33 119.7 . .
C33 C34 H34 120.1 . .
C35 C34 C33 119.8(5) . .
C35 C34 H34 120.1 . .
C34 C35 H35 119.9 . .
C34 C35 C36 120.3(4) . .
C36 C35 H35 119.9 . .
C35 C36 H36 120.0 . .
C35 C36 C37 120.0(5) . .
C37 C36 H36 120.0 . .
C32 C37 C36 120.4(4) . .
C32 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
C39 C38 C43 118.7(4) . .
C39 C38 P2 120.3(3) . .
C43 C38 P2 121.0(3) . .
C38 C39 H39 119.9 . .
C40 C39 C38 120.3(4) . .
C40 C39 H39 119.9 . .
C39 C40 H40 120.0 . .
C41 C40 C39 120.1(5) . .
C41 C40 H40 120.0 . .
C40 C41 H41 119.7 . .
C42 C41 C40 120.6(5) . .
C42 C41 H41 119.7 . .
C41 C42 H42 120.1 . .
C41 C42 C43 119.8(5) . .
C43 C42 H42 120.1 . .
C38 C43 H43 119.8 . .
C42 C43 C38 120.5(5) . .
C42 C43 H43 119.8 . .
P1 N3 P2 142.4(2) . .
C8 P1 C20 108.8(2) . .
C14 P1 C8 106.51(19) . .
C14 P1 C20 107.23(18) . .
N3 P1 C8 110.28(19) . .
N3 P1 C14 109.66(18) . .
N3 P1 C20 114.09(19) . .
C26 P2 C32 107.45(18) . .
C26 P2 C38 106.78(18) . .
C32 P2 C38 105.89(18) . .
N3 P2 C26 106.99(17) . .
N3 P2 C32 113.06(18) . .
N3 P2 C38 116.22(18) . .
C2 C1 S1 116.4(4) . .
C3 C1 C2 122.3(4) 2 .
C3 C1 S1 121.2(3) 2 .
N2 C2 C1 178.9(6) . .
C1 C3 C4 122.6(4) 2 .
C1 C3 S2 121.0(3) 2 .
C4 C3 S2 116.4(3) . .
N1 C4 C3 178.5(6) . .
C5 C5 C6 120.2(2) 2 .
C5 C5 S3 119.28(13) 2 .
C6 C5 S3 120.5(3) . .
C5 C6 H6 120.8 . .
C7 C6 C5 118.4(4) . .
C7 C6 H6 120.8 . .
C6 C7 H7 119.3 . .
C7 C7 C6 121.3(2) 2 .
C7 C7 H7 119.3 2 .
C1 S1 W1 107.74(15) . .
C3 S2 W1 107.48(15) . .
C5 S3 W1 109.84(14) . .
S1 W1 S1 115.57(5) 2 .
S1 W1 S2 83.07(4) 2 2
S1 W1 S2 83.07(4) . .
S1 W1 S2 82.48(4) . 2
S1 W1 S2 82.47(4) 2 .
S2 W1 S2 152.70(5) 2 .
S3 W1 S1 151.44(4) . .
S3 W1 S1 85.86(4) . 2
S3 W1 S1 151.44(4) 2 2
S3 W1 S1 85.86(4) 2 .
S3 W1 S2 120.08(4) . .
S3 W1 S2 81.70(4) . 2
S3 W1 S2 81.70(4) 2 .
S3 W1 S2 120.08(4) 2 2
S3 W1 S3 81.75(5) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C8 C9 1.383(6) .
C8 C13 1.386(6) .
C8 P1 1.790(4) .
C9 H9 0.9300 .
C9 C10 1.377(7) .
C10 H10 0.9300 .
C10 C11 1.362(8) .
C11 H11 0.9300 .
C11 C12 1.354(8) .
C12 H12 0.9300 .
C12 C13 1.383(7) .
C13 H13 0.9300 .
C14 C15 1.362(6) .
C14 C19 1.386(6) .
C14 P1 1.790(4) .
C15 H15 0.9300 .
C15 C16 1.377(6) .
C16 H16 0.9300 .
C16 C17 1.347(8) .
C17 H17 0.9300 .
C17 C18 1.347(8) .
C18 H18 0.9300 .
C18 C19 1.384(6) .
C19 H19 0.9300 .
C20 C21 1.377(6) .
C20 C25 1.370(6) .
C20 P1 1.799(4) .
C21 H21 0.9300 .
C21 C22 1.371(6) .
C22 H22 0.9300 .
C22 C23 1.354(8) .
C23 H23 0.9300 .
C23 C24 1.354(7) .
C24 H24 0.9300 .
C24 C25 1.381(7) .
C25 H25 0.9300 .
C26 C27 1.373(5) .
C26 C31 1.389(5) .
C26 P2 1.791(4) .
C27 H27 0.9300 .
C27 C28 1.380(6) .
C28 H28 0.9300 .
C28 C29 1.362(7) .
C29 H29 0.9300 .
C29 C30 1.357(7) .
C30 H30 0.9300 .
C30 C31 1.365(6) .
C31 H31 0.9300 .
C32 C33 1.389(6) .
C32 C37 1.371(6) .
C32 P2 1.794(4) .
C33 H33 0.9300 .
C33 C34 1.372(6) .
C34 H34 0.9300 .
C34 C35 1.370(7) .
C35 H35 0.9300 .
C35 C36 1.371(7) .
C36 H36 0.9300 .
C36 C37 1.379(6) .
C37 H37 0.9300 .
C38 C39 1.385(6) .
C38 C43 1.386(6) .
C38 P2 1.794(4) .
C39 H39 0.9300 .
C39 C40 1.376(6) .
C40 H40 0.9300 .
C40 C41 1.365(7) .
C41 H41 0.9300 .
C41 C42 1.362(7) .
C42 H42 0.9300 .
C42 C43 1.378(6) .
C43 H43 0.9300 .
N3 P1 1.569(3) .
N3 P2 1.573(3) .
C1 C2 1.432(6) .
C1 C3 1.347(6) 2
C1 S1 1.726(4) .
C2 N2 1.129(6) .
C3 C1 1.347(6) 2
C3 C4 1.425(6) .
C3 S2 1.736(4) .
C4 N1 1.137(5) .
C5 C5 1.372(8) 2
C5 C6 1.392(5) .
C5 S3 1.747(4) .
C6 H6 0.9300 .
C6 C7 1.389(5) .
C7 C7 1.331(8) 2
C7 H7 0.9300 .
S1 W1 2.3786(10) .
S2 W1 2.3801(11) .
S3 W1 2.3543(10) .
W1 S1 2.3786(10) 2
W1 S2 2.3800(11) 2
W1 S3 2.3543(10) 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_4
C8 C9 C10 C11 2.7(9) . .
C9 C8 C13 C12 0.8(8) . .
C9 C8 P1 C14 96.4(4) . .
C9 C8 P1 C20 -148.3(4) . .
C9 C8 P1 N3 -22.5(4) . .
C9 C10 C11 C12 0.6(11) . .
C10 C11 C12 C13 -3.3(11) . .
C11 C12 C13 C8 2.5(10) . .
C13 C8 C9 C10 -3.4(8) . .
C13 C8 P1 C14 -78.2(4) . .
C13 C8 P1 C20 37.0(5) . .
C13 C8 P1 N3 162.8(4) . .
C14 C15 C16 C17 -0.2(10) . .
C15 C14 C19 C18 -1.7(7) . .
C15 C14 P1 C8 -122.7(4) . .
C15 C14 P1 C20 121.0(4) . .
C15 C14 P1 N3 -3.4(4) . .
C15 C16 C17 C18 -0.9(10) . .
C16 C17 C18 C19 0.7(9) . .
C17 C18 C19 C14 0.6(8) . .
C19 C14 C15 C16 1.5(8) . .
C19 C14 P1 C8 54.6(4) . .
C19 C14 P1 C20 -61.7(4) . .
C19 C14 P1 N3 173.9(3) . .
C20 C21 C22 C23 -0.2(8) . .
C21 C20 C25 C24 0.0(8) . .
C21 C20 P1 C8 -146.5(4) . .
C21 C20 P1 C14 -31.7(4) . .
C21 C20 P1 N3 89.9(4) . .
C21 C22 C23 C24 -0.6(9) . .
C22 C23 C24 C25 1.0(10) . .
C23 C24 C25 C20 -0.8(10) . .
C25 C20 C21 C22 0.5(7) . .
C25 C20 P1 C8 40.8(5) . .
C25 C20 P1 C14 155.6(4) . .
C25 C20 P1 N3 -82.8(5) . .
C26 C27 C28 C29 -0.1(7) . .
C27 C26 C31 C30 1.4(7) . .
C27 C26 P2 C32 134.0(3) . .
C27 C26 P2 C38 -112.8(3) . .
C27 C26 P2 N3 12.3(4) . .
C27 C28 C29 C30 0.8(8) . .
C28 C29 C30 C31 -0.3(8) . .
C29 C30 C31 C26 -0.8(8) . .
C31 C26 C27 C28 -1.0(6) . .
C31 C26 P2 C32 -47.4(4) . .
C31 C26 P2 C38 65.9(4) . .
C31 C26 P2 N3 -169.1(3) . .
C32 C33 C34 C35 -0.6(8) . .
C33 C32 C37 C36 0.2(7) . .
C33 C32 P2 C26 81.3(4) . .
C33 C32 P2 C38 -32.6(4) . .
C33 C32 P2 N3 -160.9(3) . .
C33 C34 C35 C36 0.5(8) . .
C34 C35 C36 C37 -0.1(8) . .
C35 C36 C37 C32 -0.3(8) . .
C37 C32 C33 C34 0.2(7) . .
C37 C32 P2 C26 -94.7(4) . .
C37 C32 P2 C38 151.5(3) . .
C37 C32 P2 N3 23.1(4) . .
C38 C39 C40 C41 -0.7(6) . .
C39 C38 C43 C42 -1.8(6) . .
C39 C38 P2 C26 19.5(4) . .
C39 C38 P2 C32 133.8(3) . .
C39 C38 P2 N3 -99.7(3) . .
C39 C40 C41 C42 -0.7(7) . .
C40 C41 C42 C43 0.8(8) . .
C41 C42 C43 C38 0.5(7) . .
C43 C38 C39 C40 1.9(6) . .
C43 C38 P2 C26 -159.7(3) . .
C43 C38 P2 C32 -45.4(4) . .
C43 C38 P2 N3 81.0(4) . .
P1 C8 C9 C10 -178.2(4) . .
P1 C8 C13 C12 175.5(5) . .
P1 C14 C15 C16 178.7(5) . .
P1 C14 C19 C18 -178.9(4) . .
P1 C20 C21 C22 -172.4(4) . .
P1 C20 C25 C24 172.8(5) . .
P1 N3 P2 C26 179.6(3) . .
P1 N3 P2 C32 61.5(4) . .
P1 N3 P2 C38 -61.2(4) . .
P2 C26 C27 C28 177.6(3) . .
P2 C26 C31 C30 -177.2(4) . .
P2 C32 C33 C34 -175.8(4) . .
P2 C32 C37 C36 176.3(4) . .
P2 C38 C39 C40 -177.3(3) . .
P2 C38 C43 C42 177.4(4) . .
P2 N3 P1 C8 -112.7(4) . .
P2 N3 P1 C14 130.3(4) . .
P2 N3 P1 C20 10.0(4) . .
C1 C3 S2 W1 1.7(4) 2 .
C2 C1 S1 W1 -178.8(3) . .
C3 C1 S1 W1 -1.0(4) 2 .
C4 C3 S2 W1 -179.3(3) . .
C5 C5 C6 C7 0.3(8) 2 .
C5 C5 S3 W1 -0.8(5) 2 .
C5 C6 C7 C7 -1.4(8) . 2
C6 C5 S3 W1 179.6(3) . .
S3 C5 C6 C7 179.9(3) . .
