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#$Date: 2024-08-05 22:48:08 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/32/7063262.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_7063262
loop_
_publ_author_name
'Srivastava, Devyani'
'Daniel, Omoding'
'Kushwaha, Aparna'
'Kociok-Köhn, Gabriele'
'Gosavi, Suresh W.'
'Chauhan, Ratna'
'Muddassir, Mohd.'
'Kumar, Abhinav'
_publ_section_title
;
 New heteroleptic bis-(diphenylphosphino)ethane appended
 dialkyldithiophosphate cobalt(iii) cations: apt electrocatalysts for the
 heterogeneous oxygen evolution reaction and homogeneous hydrogen
 evolution reaction
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12217
_journal_page_last               12226
_journal_paper_doi               10.1039/D4NJ02358G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety
'2(C38 H52 Co O4 P4 S4), C26 H24 O0.32 P2 S1.68, 2(C24 H20 B)'
_chemical_formula_sum            'C75 H84 B Co O4.16 P5 S4.84'
_chemical_formula_weight         1431.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-17 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.6417(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4413(2)
_cell_length_b                   30.6056(6)
_cell_length_c                   21.3033(4)
_cell_measurement_reflns_used    19325
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.5730
_cell_measurement_theta_min      3.2680
_cell_volume                     7375.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            64551
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.826
_diffrn_reflns_theta_min         2.911
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       block
_exptl_crystal_F_000             3007
_exptl_crystal_size_max          0.608
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.168
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         17034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0575
_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)+(0.0699P)²+1.9249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12707
_reflns_number_total             17034
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj02358g2.cif
_cod_data_source_block           e22gkk7
_cod_depositor_comments
'Adding full bibliography for 7063261--7063262.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063262
_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.
;
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.917
_oxdiff_exptl_absorpt_empirical_full_min 0.591
_oxdiff_exptl_absorpt_empirical_full_max 1.657
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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'
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
Co Co 0.57808(3) 0.63569(2) 0.85176(2) 0.02025(10) Uani 1 1 d . . . . .
P1 P 0.54092(6) 0.70413(2) 0.81362(3) 0.02087(15) Uani 1 1 d . . . . .
P2 P 0.39390(6) 0.63667(2) 0.87734(3) 0.02212(15) Uani 1 1 d . . . . .
P3 P 0.67954(6) 0.59472(2) 0.97623(4) 0.02847(17) Uani 1 1 d . . . . .
P4 P 0.69600(6) 0.59667(2) 0.75306(3) 0.02455(16) Uani 1 1 d . . . . .
S1 S 0.65624(6) 0.65856(2) 0.95295(3) 0.02581(16) Uani 1 1 d . . . . .
S2 S 0.60309(6) 0.56546(2) 0.89749(3) 0.02649(16) Uani 1 1 d . . . . .
S3 S 0.76692(6) 0.63933(2) 0.81782(3) 0.02534(15) Uani 1 1 d . . . . .
S4 S 0.52138(6) 0.60556(2) 0.75193(3) 0.02562(15) Uani 1 1 d . . . . .
O1 O 0.62113(17) 0.57930(7) 1.03506(10) 0.0350(5) Uani 1 1 d . . . . .
O2 O 0.81187(17) 0.58171(7) 0.99897(10) 0.0365(5) Uani 1 1 d . . . . .
O3 O 0.74160(17) 0.54981(6) 0.77374(9) 0.0298(4) Uani 1 1 d . . . . .
O4 O 0.73463(17) 0.60006(6) 0.68550(10) 0.0309(4) Uani 1 1 d . . . . .
C1 C 0.3461(2) 0.69346(8) 0.86915(14) 0.0250(6) Uani 1 1 d . . . . .
H1A H 0.259418 0.695405 0.867908 0.030 Uiso 1 1 calc R U . . .
H1B H 0.384812 0.710840 0.905652 0.030 Uiso 1 1 calc R U . . .
C2 C 0.3808(2) 0.71093(9) 0.80746(13) 0.0244(6) Uani 1 1 d . . . . .
H2A H 0.359071 0.742158 0.801897 0.029 Uiso 1 1 calc R U . . .
H2B H 0.339778 0.694366 0.770693 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6048(2) 0.74732(8) 0.86753(13) 0.0238(6) Uani 1 1 d . . . . .
C4 C 0.5381(3) 0.78236(9) 0.88451(14) 0.0298(6) Uani 1 1 d . . . . .
H4 H 0.455967 0.784043 0.868889 0.036 Uiso 1 1 calc R U . . .
C5 C 0.5923(3) 0.81487(10) 0.92443(15) 0.0354(7) Uani 1 1 d . . . . .
H5 H 0.546498 0.838472 0.936475 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7119(3) 0.81314(10) 0.94669(14) 0.0350(7) Uani 1 1 d . . . . .
H6 H 0.748015 0.835618 0.973655 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7795(3) 0.77880(9) 0.92987(14) 0.0311(6) Uani 1 1 d . . . . .
H7 H 0.861855 0.777716 0.945045 0.037 Uiso 1 1 calc R U . . .
C8 C 0.7262(2) 0.74593(9) 0.89071(14) 0.0264(6) Uani 1 1 d . . . . .
H8 H 0.772487 0.722226 0.879456 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5740(2) 0.72187(8) 0.73625(13) 0.0248(6) Uani 1 1 d . . . . .
C10 C 0.4900(3) 0.71758(9) 0.68171(14) 0.0306(6) Uani 1 1 d . . . . .
H10 H 0.416407 0.703824 0.684220 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5139(3) 0.73338(10) 0.62397(15) 0.0398(7) Uani 1 1 d . . . . .
H11 H 0.456312 0.730507 0.587117 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6203(3) 0.75316(10) 0.61964(16) 0.0408(8) Uani 1 1 d . . . . .
H12 H 0.636115 0.763669 0.579809 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7041(3) 0.75778(10) 0.67298(16) 0.0373(7) Uani 1 1 d . . . . .
H13 H 0.777530 0.771507 0.669975 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6807(3) 0.74226(9) 0.73118(15) 0.0311(6) Uani 1 1 d . . . . .
H14 H 0.738305 0.745642 0.767908 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2818(2) 0.60603(9) 0.82426(13) 0.0256(6) Uani 1 1 d . . . . .
C16 C 0.1719(2) 0.62445(10) 0.80147(15) 0.0340(7) Uani 1 1 d . . . . .
H16 H 0.155894 0.653838 0.811717 0.041 Uiso 1 1 calc R U . . .
C17 C 0.0857(3) 0.59999(12) 0.76383(17) 0.0457(8) Uani 1 1 d . . . . .
H17 H 0.011412 0.612816 0.748251 0.055 Uiso 1 1 calc R U . . .
C18 C 0.1078(3) 0.55738(12) 0.74914(17) 0.0448(8) Uani 1 1 d . . . . .
H18 H 0.048286 0.540810 0.723733 0.054 Uiso 1 1 calc R U . . .
C19 C 0.2162(3) 0.53836(11) 0.77110(17) 0.0418(8) Uani 1 1 d . . . . .
H19 H 0.231049 0.508883 0.760773 0.050 Uiso 1 1 calc R U . . .
C20 C 0.3031(3) 0.56270(9) 0.80836(15) 0.0326(7) Uani 1 1 d . . . . .
H20 H 0.377603 0.549755 0.823159 0.039 Uiso 1 1 calc R U . . .
C21 C 0.3650(2) 0.62127(10) 0.95640(14) 0.0286(6) Uani 1 1 d . . . . .
C22 C 0.3657(3) 0.65276(11) 1.00363(15) 0.0380(7) Uani 1 1 d . . . . .
H22 H 0.386125 0.682056 0.995266 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3370(3) 0.64196(13) 1.06280(16) 0.0491(9) Uani 1 1 d . . . . .
H23 H 0.335556 0.663899 1.094223 0.059 Uiso 1 1 calc R U . . .
C24 C 0.3109(3) 0.59940(14) 1.07562(17) 0.0521(10) Uani 1 1 d . . . . .
H24 H 0.292024 0.591872 1.116192 0.062 Uiso 1 1 calc R U . . .
C25 C 0.3118(3) 0.56740(13) 1.02978(18) 0.0478(9) Uani 1 1 d . . . . .
H25 H 0.294183 0.537994 1.039127 0.057 Uiso 1 1 calc R U . . .
C26 C 0.3383(3) 0.57810(11) 0.97032(16) 0.0379(7) Uani 1 1 d . . . . .
H26 H 0.338294 0.556048 0.938937 0.045 Uiso 1 1 calc R U . . .
C27 C 0.6797(3) 0.58255(11) 1.10230(15) 0.0393(7) Uani 1 1 d . . . . .
H27 H 0.759991 0.568968 1.106937 0.047 Uiso 1 1 calc R U . . .
C28 C 0.6898(3) 0.62985(11) 1.12191(17) 0.0474(9) Uani 1 1 d . . . . .
H28A H 0.738102 0.645489 1.094906 0.071 Uiso 1 1 calc R U . . .
H28B H 0.727153 0.631897 1.166328 0.071 Uiso 1 1 calc R U . . .
H28C H 0.610828 0.642950 1.117240 0.071 Uiso 1 1 calc R U . . .
C29 C 0.6011(3) 0.55663(12) 1.13934(17) 0.0495(9) Uani 1 1 d . . . . .
H29A H 0.524852 0.571496 1.137605 0.074 Uiso 1 1 calc R U . . .
H29B H 0.638897 0.554165 1.183639 0.074 Uiso 1 1 calc R U . . .
H29C H 0.588596 0.527372 1.120858 0.074 Uiso 1 1 calc R U . . .
C30 C 0.9103(3) 0.59289(13) 0.96567(18) 0.0509(9) Uani 1 1 d . . . . .
H30 H 0.886917 0.617863 0.936188 0.061 Uiso 1 1 calc R U . . .
C31 C 1.0096(3) 0.60717(16) 1.0167(3) 0.0808(16) Uani 1 1 d . . . . .
H31A H 1.076730 0.617216 0.996824 0.121 Uiso 1 1 calc R U . . .
H31B H 1.034340 0.582479 1.044844 0.121 Uiso 1 1 calc R U . . .
H31C H 0.982068 0.631066 1.041348 0.121 Uiso 1 1 calc R U . . .
C32 C 0.9416(4) 0.55474(19) 0.9287(3) 0.0868(16) Uani 1 1 d . . . . .
H32A H 0.875734 0.548022 0.895066 0.130 Uiso 1 1 calc R U . . .
H32B H 0.957442 0.529451 0.956879 0.130 Uiso 1 1 calc R U . . .
H32C H 1.012245 0.561536 0.909613 0.130 Uiso 1 1 calc R U . . .
C33 C 0.6943(3) 0.51003(9) 0.73954(16) 0.0352(7) Uani 1 1 d . . . . .
H33 H 0.613480 0.514941 0.715328 0.042 Uiso 0.70(4) 1 calc R U P A 1
H33A H 0.628381 0.522110 0.708189 0.042 Uiso 0.30(4) 1 calc R U P A 2
C34 C 0.693(2) 0.4759(4) 0.7934(7) 0.065(4) Uani 0.70(4) 1 d . . P A 1
H34A H 0.663511 0.447948 0.775076 0.098 Uiso 0.70(4) 1 calc R U P A 1
H34B H 0.641351 0.486241 0.823070 0.098 Uiso 0.70(4) 1 calc R U P A 1
H34C H 0.773439 0.472074 0.816119 0.098 Uiso 0.70(4) 1 calc R U P A 1
C34A C 0.632(5) 0.4827(9) 0.7783(13) 0.064(8) Uani 0.30(4) 1 d . . P A 2
H34D H 0.605984 0.455956 0.754984 0.096 Uiso 0.30(4) 1 calc R U P A 2
H34E H 0.562579 0.498447 0.788705 0.096 Uiso 0.30(4) 1 calc R U P A 2
H34F H 0.684124 0.475175 0.817498 0.096 Uiso 0.30(4) 1 calc R U P A 2
C35 C 0.7795(4) 0.49471(12) 0.6973(2) 0.0590(11) Uani 1 1 d . . . . .
H35A H 0.747513 0.468715 0.673908 0.089 Uiso 1 1 calc R U . . .
H35B H 0.855201 0.487472 0.723189 0.089 Uiso 1 1 calc R U . . .
H35C H 0.791385 0.517914 0.667224 0.089 Uiso 1 1 calc R U . . .
C36 C 0.7065(3) 0.63829(9) 0.64373(13) 0.0280(6) Uani 1 1 d . . . . .
H36 H 0.663689 0.660634 0.665880 0.034 Uiso 1 1 calc R U . . .
C37 C 0.8222(3) 0.65693(11) 0.63061(17) 0.0397(7) Uani 1 1 d . . . . .
H37A H 0.866099 0.634446 0.611140 0.060 Uiso 1 1 calc R U . . .
H37B H 0.868864 0.666641 0.670538 0.060 Uiso 1 1 calc R U . . .
H37C H 0.806942 0.681830 0.601618 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6277(3) 0.62234(11) 0.58564(15) 0.0401(7) Uani 1 1 d . . . . .
H38A H 0.604906 0.646992 0.557043 0.060 Uiso 1 1 calc R U . . .
H38B H 0.556659 0.609041 0.598029 0.060 Uiso 1 1 calc R U . . .
H38C H 0.669977 0.600575 0.563872 0.060 Uiso 1 1 calc R U . . .
B B 0.1022(3) 0.69332(10) 0.26932(16) 0.0260(7) Uani 1 1 d . . . . .
C41 C 0.0035(2) 0.65485(9) 0.27405(14) 0.0288(6) Uani 1 1 d . . . . .
C42 C 0.0114(3) 0.61301(9) 0.24785(16) 0.0349(7) Uani 1 1 d . . . . .
H42 H 0.076701 0.606517 0.226709 0.042 Uiso 1 1 calc R U . . .
C43 C -0.0730(3) 0.58071(10) 0.25170(17) 0.0399(8) Uani 1 1 d . . . . .
H43 H -0.064070 0.552780 0.233530 0.048 Uiso 1 1 calc R U . . .
C44 C -0.1689(3) 0.58897(10) 0.28157(16) 0.0384(7) Uani 1 1 d . . . . .
H44 H -0.225729 0.566784 0.284839 0.046 Uiso 1 1 calc R U . . .
C45 C -0.1817(3) 0.62988(11) 0.30678(16) 0.0377(7) Uani 1 1 d . . . . .
H45 H -0.248497 0.636228 0.326851 0.045 Uiso 1 1 calc R U . . .
C46 C -0.0965(2) 0.66190(10) 0.30274(14) 0.0318(6) Uani 1 1 d . . . . .
H46 H -0.107172 0.689858 0.320406 0.038 Uiso 1 1 calc R U . . .
C47 C 0.1045(2) 0.72588(9) 0.33159(14) 0.0258(6) Uani 1 1 d . . . . .
C48 C 0.0308(2) 0.76285(9) 0.33180(15) 0.0294(6) Uani 1 1 d . . . . .
H48 H -0.018559 0.770658 0.293514 0.035 Uiso 1 1 calc R U . . .
C49 C 0.0270(2) 0.78845(10) 0.38566(16) 0.0335(7) Uani 1 1 d . . . . .
H49 H -0.023489 0.813228 0.383291 0.040 Uiso 1 1 calc R U . . .
C50 C 0.0960(3) 0.77794(10) 0.44211(15) 0.0358(7) Uani 1 1 d . . . . .
H50 H 0.093312 0.795190 0.478943 0.043 Uiso 1 1 calc R U . . .
C51 C 0.1692(3) 0.74199(10) 0.44455(15) 0.0372(7) Uani 1 1 d . . . . .
H51 H 0.216760 0.734191 0.483395 0.045 Uiso 1 1 calc R U . . .
C52 C 0.1737(3) 0.71711(9) 0.39030(14) 0.0324(7) Uani 1 1 d . . . . .
H52 H 0.226290 0.692940 0.393186 0.039 Uiso 1 1 calc R U . . .
C53 C 0.2350(2) 0.67126(9) 0.27010(14) 0.0276(6) Uani 1 1 d . . . . .
C54 C 0.2748(3) 0.63718(9) 0.31265(15) 0.0308(6) Uani 1 1 d . . . . .
H54 H 0.222916 0.626286 0.339854 0.037 Uiso 1 1 calc R U . . .
C55 C 0.3869(3) 0.61892(10) 0.31631(16) 0.0371(7) Uani 1 1 d . . . . .
H55 H 0.410776 0.596443 0.346273 0.045 Uiso 1 1 calc R U . . .
C56 C 0.4631(3) 0.63319(10) 0.27693(17) 0.0379(8) Uani 1 1 d . . . . .
H56 H 0.539538 0.620626 0.279227 0.045 Uiso 1 1 calc R U . . .
C57 C 0.4277(3) 0.66602(10) 0.23386(15) 0.0345(7) Uani 1 1 d . . . . .
H57 H 0.479773 0.676009 0.206152 0.041 Uiso 1 1 calc R U . . .
C58 C 0.3156(2) 0.68459(9) 0.23089(14) 0.0296(6) Uani 1 1 d . . . . .
H58 H 0.293295 0.707221 0.200966 0.036 Uiso 1 1 calc R U . . .
C59 C 0.0671(2) 0.72059(9) 0.20264(14) 0.0272(6) Uani 1 1 d . . . . .
C60 C 0.0016(3) 0.70240(10) 0.14825(15) 0.0334(7) Uani 1 1 d . . . . .
H60 H -0.027297 0.673435 0.150525 0.040 Uiso 1 1 calc R U . . .
C61 C -0.0234(3) 0.72484(11) 0.09070(15) 0.0399(7) Uani 1 1 d . . . . .
H61 H -0.068147 0.711093 0.054953 0.048 Uiso 1 1 calc R U . . .
C62 C 0.0173(3) 0.76720(11) 0.08578(16) 0.0395(8) Uani 1 1 d . . . . .
H62 H 0.001297 0.782628 0.046742 0.047 Uiso 1 1 calc R U . . .
C63 C 0.0808(3) 0.78640(11) 0.13807(16) 0.0374(7) Uani 1 1 d . . . . .
H63 H 0.108729 0.815467 0.135411 0.045 Uiso 1 1 calc R U . . .
C64 C 0.1048(2) 0.76360(9) 0.19529(15) 0.0314(6) Uani 1 1 d . . . . .
H64 H 0.148662 0.777880 0.230856 0.038 Uiso 1 1 calc R U . . .
P5 P 0.34705(6) 0.49603(2) 0.55272(4) 0.02911(17) Uani 1 1 d . . . . .
S5 S 0.41595(16) 0.47265(6) 0.63492(8) 0.0405(5) Uani 0.839(8) 1 d . . P B 1
O5 O 0.420(3) 0.4764(9) 0.6172(14) 0.0405(5) Uani 0.161(8) 1 d . . P B 2
C71 C 0.4398(3) 0.48857(10) 0.49129(17) 0.0396(8) Uani 1 1 d . . . . .
H71A H 0.452679 0.456962 0.485217 0.047 Uiso 1 1 calc R U . . .
H71B H 0.398883 0.500574 0.450712 0.047 Uiso 1 1 calc R U . . .
C72 C 0.2086(2) 0.47004(9) 0.52010(15) 0.0302(6) Uani 1 1 d . . . . .
C73 C 0.1708(3) 0.43394(10) 0.55087(18) 0.0410(8) Uani 1 1 d . . . . .
H73 H 0.215765 0.423871 0.589266 0.049 Uiso 1 1 calc R U . . .
C74 C 0.0673(3) 0.41246(12) 0.5257(2) 0.0524(10) Uani 1 1 d . . . . .
H74 H 0.041587 0.387896 0.547242 0.063 Uiso 1 1 calc R U . . .
C75 C 0.0023(3) 0.42648(13) 0.4702(2) 0.0526(10) Uani 1 1 d . . . . .
H75 H -0.067768 0.411384 0.452948 0.063 Uiso 1 1 calc R U . . .
C76 C 0.0386(3) 0.46276(13) 0.43900(17) 0.0499(9) Uani 1 1 d . . . . .
H76 H -0.007090 0.472560 0.400634 0.060 Uiso 1 1 calc R U . . .
C77 C 0.1415(3) 0.48478(11) 0.46375(16) 0.0390(7) Uani 1 1 d . . . . .
H77 H 0.166181 0.509670 0.442534 0.047 Uiso 1 1 calc R U . . .
C78 C 0.3211(2) 0.55441(9) 0.55515(14) 0.0261(6) Uani 1 1 d . . . . .
C79 C 0.3145(3) 0.58101(10) 0.50198(16) 0.0382(7) Uani 1 1 d . . . . .
H79 H 0.324189 0.568616 0.462201 0.046 Uiso 1 1 calc R U . . .
C80 C 0.2940(3) 0.62533(11) 0.50625(17) 0.0463(8) Uani 1 1 d . . . . .
H80 H 0.289522 0.643156 0.469463 0.056 Uiso 1 1 calc R U . . .
C81 C 0.2800(3) 0.64378(10) 0.56377(17) 0.0400(8) Uani 1 1 d . . . . .
H81 H 0.265533 0.674238 0.566567 0.048 Uiso 1 1 calc R U . . .
C82 C 0.2870(2) 0.61793(10) 0.61704(15) 0.0344(7) Uani 1 1 d . . . . .
H82 H 0.277468 0.630548 0.656707 0.041 Uiso 1 1 calc R U . . .
C83 C 0.3080(2) 0.57335(9) 0.61287(14) 0.0281(6) Uani 1 1 d . . . . .
H83 H 0.313320 0.555689 0.649872 0.034 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 13 29 0.1006
1 13 28 0.1083
0 -13 -28 0.0837
-16 -1 -1 0.2535
16 -3 -7 0.3287
0 -18 27 0.0666
-15 9 -4 0.2523
0 18 -27 0.0969
0 -38 15 0.0494
-1 38 -14 0.1010
15 13 -12 0.3299
0 39 13 0.1129
0 -39 -13 0.0802
11 28 5 0.2657
0 5 -29 0.0781
-1 43 -2 0.0974
3 42 -4 0.1419
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
P2 Co P1 86.70(3) . . ?
P2 Co S1 90.87(3) . . ?
P1 Co S1 94.58(3) . . ?
P2 Co S4 94.83(3) . . ?
P1 Co S4 91.56(3) . . ?
S1 Co S4 171.86(3) . . ?
P2 Co S2 88.40(3) . . ?
P1 Co S2 174.67(3) . . ?
S1 Co S2 83.40(3) . . ?
S4 Co S2 90.94(3) . . ?
P2 Co S3 174.97(3) . . ?
P1 Co S3 88.72(3) . . ?
S1 Co S3 91.57(3) . . ?
S4 Co S3 83.21(3) . . ?
S2 Co S3 96.24(3) . . ?
C9 P1 C2 104.03(13) . . ?
C9 P1 C3 103.55(12) . . ?
C2 P1 C3 105.31(12) . . ?
C9 P1 Co 123.03(9) . . ?
C2 P1 Co 105.25(9) . . ?
C3 P1 Co 114.04(9) . . ?
C1 P2 C21 103.94(13) . . ?
C1 P2 C15 104.86(13) . . ?
C21 P2 C15 103.28(13) . . ?
C1 P2 Co 105.52(9) . . ?
C21 P2 Co 121.66(9) . . ?
C15 P2 Co 115.87(9) . . ?
O2 P3 O1 100.54(11) . . ?
O2 P3 S2 115.37(9) . . ?
O1 P3 S2 110.53(9) . . ?
O2 P3 S1 113.95(9) . . ?
O1 P3 S1 115.30(9) . . ?
S2 P3 S1 101.74(4) . . ?
O3 P4 O4 100.98(10) . . ?
O3 P4 S3 108.86(8) . . ?
O4 P4 S3 116.86(8) . . ?
O3 P4 S4 114.54(8) . . ?
O4 P4 S4 113.29(9) . . ?
S3 P4 S4 102.76(4) . . ?
P3 S1 Co 87.39(3) . . ?
P3 S2 Co 87.06(3) . . ?
P4 S3 Co 83.41(3) . . ?
P4 S4 Co 84.40(3) . . ?
C27 O1 P3 124.08(18) . . ?
C30 O2 P3 124.7(2) . . ?
C33 O3 P4 122.23(19) . . ?
C36 O4 P4 122.61(16) . . ?
C2 C1 P2 107.67(18) . . ?
C2 C1 H1A 110.2 . . ?
P2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
P2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C1 C2 P1 106.59(18) . . ?
C1 C2 H2A 110.4 . . ?
P1 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
P1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C4 C3 C8 118.9(3) . . ?
C4 C3 P1 122.4(2) . . ?
C8 C3 P1 118.7(2) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 119.6(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C3 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
C14 C9 C10 118.7(3) . . ?
C14 C9 P1 120.4(2) . . ?
C10 C9 P1 120.8(2) . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 120.8(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C20 118.6(3) . . ?
C16 C15 P2 121.2(2) . . ?
C20 C15 P2 120.2(2) . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C15 120.7(3) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C22 C21 C26 118.6(3) . . ?
C22 C21 P2 120.4(2) . . ?
C26 C21 P2 121.0(2) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
O1 C27 C28 109.6(3) . . ?
O1 C27 C29 104.5(3) . . ?
C28 C27 C29 112.8(3) . . ?
O1 C27 H27 109.9 . . ?
C28 C27 H27 109.9 . . ?
C29 C27 H27 109.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 C32 109.8(4) . . ?
O2 C30 C31 105.7(3) . . ?
C32 C30 C31 113.2(3) . . ?
O2 C30 H30 109.3 . . ?
C32 C30 H30 109.3 . . ?
C31 C30 H30 109.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34A C33 O3 111.9(11) . . ?
C34A C33 C35 126.0(16) . . ?
O3 C33 C35 109.3(2) . . ?
O3 C33 C34 103.4(5) . . ?
C35 C33 C34 108.2(7) . . ?
O3 C33 H33 111.8 . . ?
C35 C33 H33 111.8 . . ?
C34 C33 H33 111.8 . . ?
C34A C33 H33A 102.0 . . ?
O3 C33 H33A 102.0 . . ?
C35 C33 H33A 102.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34A H34D 109.5 . . ?
C33 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C33 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C36 C38 106.8(2) . . ?
O4 C36 C37 107.1(2) . . ?
C38 C36 C37 114.0(3) . . ?
O4 C36 H36 109.6 . . ?
C38 C36 H36 109.6 . . ?
C37 C36 H36 109.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C59 B C41 109.6(2) . . ?
C59 B C47 111.0(2) . . ?
C41 B C47 108.1(2) . . ?
C59 B C53 108.6(2) . . ?
C41 B C53 110.1(2) . . ?
C47 B C53 109.4(2) . . ?
C46 C41 C42 114.9(3) . . ?
C46 C41 B 122.2(3) . . ?
C42 C41 B 122.9(2) . . ?
C43 C42 C41 122.5(3) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.2(3) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C46 119.9(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 123.1(3) . . ?
C41 C46 H46 118.4 . . ?
C45 C46 H46 118.4 . . ?
C52 C47 C48 114.1(3) . . ?
C52 C47 B 122.6(2) . . ?
C48 C47 B 123.2(3) . . ?
C49 C48 C47 123.0(3) . . ?
C49 C48 H48 118.5 . . ?
C47 C48 H48 118.5 . . ?
C50 C49 C48 120.2(3) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C51 119.1(3) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C50 C51 C52 120.2(3) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C47 123.4(3) . . ?
C51 C52 H52 118.3 . . ?
C47 C52 H52 118.3 . . ?
C58 C53 C54 115.0(3) . . ?
C58 C53 B 124.2(3) . . ?
C54 C53 B 120.9(3) . . ?
C55 C54 C53 122.6(3) . . ?
C55 C54 H54 118.7 . . ?
C53 C54 H54 118.7 . . ?
C56 C55 C54 120.3(3) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 119.3(3) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C56 C57 C58 120.2(3) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C53 C58 C57 122.6(3) . . ?
C53 C58 H58 118.7 . . ?
C57 C58 H58 118.7 . . ?
C60 C59 C64 114.7(3) . . ?
C60 C59 B 123.0(3) . . ?
C64 C59 B 122.3(3) . . ?
C61 C60 C59 123.0(3) . . ?
C61 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
C62 C61 C60 120.0(3) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C63 C62 C61 118.9(3) . . ?
C63 C62 H62 120.5 . . ?
C61 C62 H62 120.5 . . ?
C62 C63 C64 120.5(3) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C59 122.9(3) . . ?
C63 C64 H64 118.5 . . ?
C59 C64 H64 118.5 . . ?
O5 P5 C78 114.2(11) . . ?
O5 P5 C72 118.3(10) . . ?
C78 P5 C72 107.81(13) . . ?
O5 P5 C71 106.3(11) . . ?
C78 P5 C71 105.06(14) . . ?
C72 P5 C71 103.86(14) . . ?
C78 P5 S5 112.50(11) . . ?
C72 P5 S5 113.30(12) . . ?
C71 P5 S5 113.57(13) . . ?
C71 C71 P5 111.5(3) 3_666 . ?
C71 C71 H71A 109.3 3_666 . ?
P5 C71 H71A 109.3 . . ?
C71 C71 H71B 109.3 3_666 . ?
P5 C71 H71B 109.3 . . ?
H71A C71 H71B 108.0 . . ?
C73 C72 C77 119.5(3) . . ?
C73 C72 P5 119.0(2) . . ?
C77 C72 P5 121.5(2) . . ?
C72 C73 C74 120.2(3) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C75 C74 C73 120.4(4) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C74 C75 C76 120.1(3) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C77 120.2(4) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C76 C77 C72 119.6(3) . . ?
C76 C77 H77 120.2 . . ?
C72 C77 H77 120.2 . . ?
C79 C78 C83 118.6(3) . . ?
C79 C78 P5 122.9(2) . . ?
C83 C78 P5 118.5(2) . . ?
C80 C79 C78 120.7(3) . . ?
C80 C79 H79 119.6 . . ?
C78 C79 H79 119.6 . . ?
C81 C80 C79 120.2(3) . . ?
C81 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
C82 C81 C80 119.8(3) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C81 C82 C83 120.1(3) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C78 C83 C82 120.6(3) . . ?
C78 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
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
Co P2 2.2546(7) . ?
Co P1 2.2640(7) . ?
Co S1 2.3146(8) . ?
Co S4 2.3192(8) . ?
Co S2 2.3595(7) . ?
Co S3 2.3817(7) . ?
P1 C9 1.828(3) . ?
P1 C2 1.829(3) . ?
P1 C3 1.830(3) . ?
P2 C1 1.823(3) . ?
P2 C21 1.827(3) . ?
P2 C15 1.835(3) . ?
P3 O2 1.570(2) . ?
P3 O1 1.579(2) . ?
P3 S2 1.9848(10) . ?
P3 S1 2.0236(10) . ?
P4 O3 1.5664(19) . ?
P4 O4 1.571(2) . ?
P4 S3 1.9825(10) . ?
P4 S4 2.0129(10) . ?
O1 C27 1.491(4) . ?
O2 C30 1.459(4) . ?
O3 C33 1.479(3) . ?
O4 C36 1.476(3) . ?
C1 C2 1.525(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.395(4) . ?
C3 C8 1.403(4) . ?
C4 C5 1.393(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.390(4) . ?
C9 C10 1.398(4) . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.397(4) . ?
C15 C20 1.399(4) . ?
C16 C17 1.392(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.392(4) . ?
C21 C26 1.398(4) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.506(5) . ?
C27 C29 1.508(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.482(6) . ?
C30 C31 1.514(6) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34A 1.44(3) . ?
C33 C35 1.497(5) . ?
C33 C34 1.553(14) . ?
C33 H33 1.0000 . ?
C33 H33A 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.499(4) . ?
C36 C37 1.505(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
B C59 1.644(4) . ?
B C41 1.645(4) . ?
B C47 1.656(4) . ?
B C53 1.661(4) . ?
C41 C46 1.393(4) . ?
C41 C42 1.405(4) . ?
C42 C43 1.393(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.372(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.402(4) . ?
C47 C48 1.412(4) . ?
C48 C49 1.395(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.395(4) . ?
C53 C54 1.412(4) . ?
C54 C55 1.391(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.369(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.380(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.395(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.398(4) . ?
C59 C64 1.401(4) . ?
C60 C61 1.397(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.386(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.368(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.396(4) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
P5 O5 1.62(3) . ?
P5 C78 1.813(3) . ?
P5 C72 1.814(3) . ?
P5 C71 1.819(3) . ?
P5 S5 1.9457(17) . ?
C71 C71 1.539(6) 3_666 ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.387(4) . ?
C72 C77 1.399(4) . ?
C73 C74 1.389(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.369(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.389(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.390(4) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C79 1.388(4) . ?
C78 C83 1.388(4) . ?
C79 C80 1.382(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.380(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.376(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.391(4) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
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
O2 P3 O1 C27 36.4(2) . . . . ?
S2 P3 O1 C27 158.8(2) . . . . ?
S1 P3 O1 C27 -86.6(2) . . . . ?
O1 P3 O2 C30 -172.8(3) . . . . ?
S2 P3 O2 C30 68.3(3) . . . . ?
S1 P3 O2 C30 -48.9(3) . . . . ?
O4 P4 O3 C33 -63.9(2) . . . . ?
S3 P4 O3 C33 172.59(17) . . . . ?
S4 P4 O3 C33 58.2(2) . . . . ?
O3 P4 O4 C36 177.1(2) . . . . ?
S3 P4 O4 C36 -65.1(2) . . . . ?
S4 P4 O4 C36 54.1(2) . . . . ?
C21 P2 C1 C2 173.27(18) . . . . ?
C15 P2 C1 C2 -78.6(2) . . . . ?
Co P2 C1 C2 44.21(19) . . . . ?
P2 C1 C2 P1 -57.9(2) . . . . ?
C9 P1 C2 C1 175.95(18) . . . . ?
C3 P1 C2 C1 -75.5(2) . . . . ?
Co P1 C2 C1 45.37(19) . . . . ?
C9 P1 C3 C4 95.3(2) . . . . ?
C2 P1 C3 C4 -13.7(3) . . . . ?
Co P1 C3 C4 -128.6(2) . . . . ?
C9 P1 C3 C8 -82.3(2) . . . . ?
C2 P1 C3 C8 168.8(2) . . . . ?
Co P1 C3 C8 53.9(2) . . . . ?
C8 C3 C4 C5 -0.7(4) . . . . ?
P1 C3 C4 C5 -178.3(2) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C5 C6 C7 C8 -0.3(5) . . . . ?
C6 C7 C8 C3 0.5(4) . . . . ?
C4 C3 C8 C7 0.0(4) . . . . ?
P1 C3 C8 C7 177.6(2) . . . . ?
C2 P1 C9 C14 147.2(2) . . . . ?
C3 P1 C9 C14 37.3(2) . . . . ?
Co P1 C9 C14 -93.8(2) . . . . ?
C2 P1 C9 C10 -29.0(3) . . . . ?
C3 P1 C9 C10 -138.9(2) . . . . ?
Co P1 C9 C10 90.1(2) . . . . ?
C14 C9 C10 C11 0.2(4) . . . . ?
P1 C9 C10 C11 176.4(2) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C10 C9 C14 C13 -0.6(4) . . . . ?
P1 C9 C14 C13 -176.8(2) . . . . ?
C12 C13 C14 C9 0.4(5) . . . . ?
C1 P2 C15 C16 -16.7(3) . . . . ?
C21 P2 C15 C16 91.9(3) . . . . ?
Co P2 C15 C16 -132.6(2) . . . . ?
C1 P2 C15 C20 166.5(2) . . . . ?
C21 P2 C15 C20 -84.9(3) . . . . ?
Co P2 C15 C20 50.6(3) . . . . ?
C20 C15 C16 C17 0.1(5) . . . . ?
P2 C15 C16 C17 -176.8(3) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C15 0.5(5) . . . . ?
C16 C15 C20 C19 -0.6(5) . . . . ?
P2 C15 C20 C19 176.3(2) . . . . ?
C1 P2 C21 C22 -27.4(3) . . . . ?
C15 P2 C21 C22 -136.7(2) . . . . ?
Co P2 C21 C22 91.1(2) . . . . ?
C1 P2 C21 C26 150.7(2) . . . . ?
C15 P2 C21 C26 41.4(3) . . . . ?
Co P2 C21 C26 -90.8(2) . . . . ?
C26 C21 C22 C23 -2.0(5) . . . . ?
P2 C21 C22 C23 176.2(3) . . . . ?
C21 C22 C23 C24 1.9(5) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 C21 0.4(5) . . . . ?
C22 C21 C26 C25 0.8(4) . . . . ?
P2 C21 C26 C25 -177.3(2) . . . . ?
P3 O1 C27 C28 69.0(3) . . . . ?
P3 O1 C27 C29 -169.8(2) . . . . ?
P3 O2 C30 C32 -100.5(3) . . . . ?
P3 O2 C30 C31 137.1(3) . . . . ?
P4 O3 C33 C34A -114(2) . . . . ?
P4 O3 C33 C35 101.6(3) . . . . ?
P4 O3 C33 C34 -143.3(9) . . . . ?
P4 O4 C36 C38 -116.6(2) . . . . ?
P4 O4 C36 C37 120.8(2) . . . . ?
C59 B C41 C46 -90.8(3) . . . . ?
C47 B C41 C46 30.3(4) . . . . ?
C53 B C41 C46 149.7(3) . . . . ?
C59 B C41 C42 87.0(3) . . . . ?
C47 B C41 C42 -151.8(3) . . . . ?
C53 B C41 C42 -32.4(4) . . . . ?
C46 C41 C42 C43 -1.5(5) . . . . ?
B C41 C42 C43 -179.6(3) . . . . ?
C41 C42 C43 C44 0.4(5) . . . . ?
C42 C43 C44 C45 1.1(5) . . . . ?
C43 C44 C45 C46 -1.2(5) . . . . ?
C42 C41 C46 C45 1.4(4) . . . . ?
B C41 C46 C45 179.4(3) . . . . ?
C44 C45 C46 C41 0.0(5) . . . . ?
C59 B C47 C52 -153.9(2) . . . . ?
C41 B C47 C52 85.8(3) . . . . ?
C53 B C47 C52 -34.0(4) . . . . ?
C59 B C47 C48 31.1(3) . . . . ?
C41 B C47 C48 -89.1(3) . . . . ?
C53 B C47 C48 151.0(2) . . . . ?
C52 C47 C48 C49 0.0(4) . . . . ?
B C47 C48 C49 175.4(3) . . . . ?
C47 C48 C49 C50 -0.7(4) . . . . ?
C48 C49 C50 C51 0.4(4) . . . . ?
C49 C50 C51 C52 0.7(4) . . . . ?
C50 C51 C52 C47 -1.4(5) . . . . ?
C48 C47 C52 C51 1.1(4) . . . . ?
B C47 C52 C51 -174.3(3) . . . . ?
C59 B C53 C58 17.6(4) . . . . ?
C41 B C53 C58 137.7(3) . . . . ?
C47 B C53 C58 -103.7(3) . . . . ?
C59 B C53 C54 -163.3(2) . . . . ?
C41 B C53 C54 -43.3(4) . . . . ?
C47 B C53 C54 75.3(3) . . . . ?
C58 C53 C54 C55 1.4(4) . . . . ?
B C53 C54 C55 -177.7(3) . . . . ?
C53 C54 C55 C56 -1.3(5) . . . . ?
C54 C55 C56 C57 0.4(5) . . . . ?
C55 C56 C57 C58 0.4(5) . . . . ?
C54 C53 C58 C57 -0.7(4) . . . . ?
B C53 C58 C57 178.4(3) . . . . ?
C56 C57 C58 C53 -0.2(4) . . . . ?
C41 B C59 C60 -26.8(4) . . . . ?
C47 B C59 C60 -146.2(3) . . . . ?
C53 B C59 C60 93.5(3) . . . . ?
C41 B C59 C64 155.7(3) . . . . ?
C47 B C59 C64 36.3(3) . . . . ?
C53 B C59 C64 -84.0(3) . . . . ?
C64 C59 C60 C61 0.9(4) . . . . ?
B C59 C60 C61 -176.8(3) . . . . ?
C59 C60 C61 C62 -0.1(5) . . . . ?
C60 C61 C62 C63 -0.5(5) . . . . ?
C61 C62 C63 C64 0.4(5) . . . . ?
C62 C63 C64 C59 0.4(5) . . . . ?
C60 C59 C64 C63 -1.0(4) . . . . ?
B C59 C64 C63 176.7(3) . . . . ?
O5 P5 C71 C71 -58.2(11) . . . 3_666 ?
C78 P5 C71 C71 63.1(4) . . . 3_666 ?
C72 P5 C71 C71 176.3(3) . . . 3_666 ?
S5 P5 C71 C71 -60.2(4) . . . 3_666 ?
O5 P5 C72 C73 -0.8(13) . . . . ?
C78 P5 C72 C73 -132.2(2) . . . . ?
C71 P5 C72 C73 116.7(3) . . . . ?
S5 P5 C72 C73 -7.0(3) . . . . ?
O5 P5 C72 C77 -178.8(13) . . . . ?
C78 P5 C72 C77 49.8(3) . . . . ?
C71 P5 C72 C77 -61.3(3) . . . . ?
S5 P5 C72 C77 175.0(2) . . . . ?
C77 C72 C73 C74 0.3(5) . . . . ?
P5 C72 C73 C74 -177.7(3) . . . . ?
C72 C73 C74 C75 0.5(5) . . . . ?
C73 C74 C75 C76 -0.9(6) . . . . ?
C74 C75 C76 C77 0.5(5) . . . . ?
C75 C76 C77 C72 0.3(5) . . . . ?
C73 C72 C77 C76 -0.7(5) . . . . ?
P5 C72 C77 C76 177.3(2) . . . . ?
O5 P5 C78 C79 147.9(12) . . . . ?
C72 P5 C78 C79 -78.5(3) . . . . ?
C71 P5 C78 C79 31.8(3) . . . . ?
S5 P5 C78 C79 155.8(2) . . . . ?
O5 P5 C78 C83 -31.8(12) . . . . ?
C72 P5 C78 C83 101.8(2) . . . . ?
C71 P5 C78 C83 -147.8(2) . . . . ?
S5 P5 C78 C83 -23.8(2) . . . . ?
C83 C78 C79 C80 -0.7(5) . . . . ?
P5 C78 C79 C80 179.7(3) . . . . ?
C78 C79 C80 C81 0.1(5) . . . . ?
C79 C80 C81 C82 0.3(5) . . . . ?
C80 C81 C82 C83 -0.1(5) . . . . ?
C79 C78 C83 C82 0.9(4) . . . . ?
P5 C78 C83 C82 -179.5(2) . . . . ?
C81 C82 C83 C78 -0.5(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.8498 12.8199 28.6598 -0.9241 0.3268 -0.1980
0.9260 12.6068 28.0836 -0.9426 0.3328 -0.0269
-0.4769 -12.6669 -28.2339 0.9415 -0.3325 0.0547
-15.8547 -0.7344 -1.0603 0.2498 -0.0851 -0.9646
16.0658 -2.7181 -6.5038 -0.0022 -0.0039 1.0000
-0.4565 -18.0303 27.0846 -0.9215 -0.3826 -0.0663
-15.0594 9.4773 -4.1977 0.3547 0.1502 -0.9228
-0.4610 18.2211 -26.7660 0.9234 0.3836 0.0093
-0.4478 -37.6630 14.5752 -0.5216 -0.8531 -0.0092
-0.7621 37.7779 -14.0448 0.5203 0.8514 -0.0661
14.8001 12.9367 -11.9570 0.2140 0.3454 0.9137
-0.4074 39.0450 12.7142 -0.3816 0.9179 -0.1090
0.0344 -39.0755 -12.5887 0.3824 -0.9200 0.0859
11.4770 28.0006 4.8465 -0.2898 0.7020 0.6505
0.0367 5.1337 -29.4875 0.9948 0.0795 0.0643
-0.8518 42.9285 -2.2001 0.1291 0.9859 -0.1065
2.8671 42.2495 -3.6920 0.1281 0.9839 0.1250
