#------------------------------------------------------------------------------
#$Date: 2024-07-05 17:14:44 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571707.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_1571707
loop_
_publ_author_name
'Prajapati, Bibek'
'Kwenda, Tendai'
'Lis, Tadeusz'
'Chmielewski, Piotr J.'
'Gómez-García, Carlos J.'
'Majewski, Marcin A.'
'Stępień, Marcin'
_publ_section_title
;
 Difluorenoheteroles: topological control of π conjugation in
 diradicaloids and mixed-valence radical ions
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              10101
_journal_page_last               10109
_journal_paper_doi               10.1039/D4SC02459A
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C56 H58 S, 1.5(C7 D8)'
_chemical_formula_sum            'C66.5 H58 D12 S'
_chemical_formula_weight         913.35
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-10-22 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                104.66(2)
_cell_angle_beta                 97.26(2)
_cell_angle_gamma                102.40(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2015(19)
_cell_length_b                   15.281(4)
_cell_length_c                   20.007(3)
_cell_measurement_reflns_used    19930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      2.3
_cell_volume                     2609.0(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39794
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         73.983
_diffrn_reflns_theta_min         2.326
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       plate
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         10083
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0575
_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)+(0.1161P)²+0.3112P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8290
_reflns_number_total             10083
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02459a3.cif
_cod_data_source_block           tw19ca
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'direct methods' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1571707--1571709.cif.
;
_cod_original_formula_sum        'C66.50 H58 D12 S'
_cod_database_code               1571707
_shelxl_version_number           2013-2
_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   0.983
_shelx_estimated_absorpt_t_min   0.735
_olex2_refinement_description
;
1. Others
 Fixed Sof: D1C(0.5) C7C(0.5) D7CA(0.5) D7CB(0.5) D7CC(0.5) C1D(0.5) C2D(0.5)
 D2D(0.5) C3D(0.5) D3D(0.5) C4D(0.5) D4D(0.5) C5D(0.5) D5D(0.5) C6D(0.5)
 D6D(0.5) C7D(0.5) D7DA(0.5) D7DB(0.5) D7DC(0.5) C1E(0.5) C2E(0.5) D2E(0.5)
 C3E(0.5) D3E(0.5) C4E(0.5) D4E(0.5) C5E(0.5) D5E(0.5) C6E(0.5) D6E(0.5)
 C7E(0.5) D7EA(0.5) D7EB(0.5) D7EC(0.5)
 Fixed Uiso: H3A(0.029) H6(0.029) H8A(0.036) H9A(0.044) H10A(0.045) H11A(0.04)
 H16A(0.036) H18A(0.038) H20A(0.035) H21A(0.051) H21B(0.051) H21C(0.051)
 H22A(0.056) H22B(0.056) H22C(0.056) H25(0.042) H24A(0.058) H24B(0.058)
 H24C(0.058) H25A(0.069) H25B(0.069) H25C(0.069) H26A(0.043) H27A(0.065)
 H27B(0.065) H27C(0.065) H28A(0.068) H28B(0.068) H28C(0.068) H3B(0.029)
 H6B(0.03) H8B(0.034) H9B(0.038) H10B(0.04) H11B(0.035) H16B(0.031) H18B(0.032)
 H20B(0.038) H21D(0.06) H21E(0.06) H21F(0.06) H22D(0.069) H22E(0.069)
 H22F(0.069) H23B(0.034) H24D(0.053) H24E(0.053) H24F(0.053) H25D(0.054)
 H25E(0.054) H25F(0.054) H26B(0.042) H27D(0.071) H27E(0.071) H27F(0.071)
 H28D(0.077) H28E(0.077) H28F(0.077) D1C(0.063) D2C(0.057) D3C(0.061)
 D7CA(0.098) D7CB(0.098) D7CC(0.098) D2D(0.071) D3D(0.141) D4D(0.175)
 D5D(0.134) D6D(0.107) D7DA(0.135) D7DB(0.135) D7DC(0.135) D2E(0.094)
 D3E(0.129) D4E(0.083) D5E(0.085) D6E(0.071) D7EA(0.163) D7EB(0.163) D7EC(0.163)
 Fixed X: H3A(0.4045) H6(0.478) H8A(0.1861) H9A(-0.0011) H10A(-0.0714)
 H11A(0.0424) H16A(0.439) H18A(0.1286) H20A(0.403) H21A(0.6643) H21B(0.6717)
 H21C(0.613) H22A(0.3443) H22B(0.4977) H22C(0.5049) H25(0.2175) H24A(0.538)
 H24B(0.4487) H24C(0.4581) H25A(0.2989) H25B(0.206) H25C(0.3873) H26A(0.0877)
 H27A(-0.1215) H27B(-0.1671) H27C(-0.1063) H28A(0.1885) H28B(0.0139)
 H28C(0.062) H3B(0.5648) H6B(0.851) H8B(0.6432) H9B(0.7444) H10B(0.9109)
 H11B(0.9848) H16B(1.0024) H18B(1.3423) H20B(0.7292) H21D(0.8235) H21E(0.6504)
 H21F(0.7813) H22D(0.7223) H22E(0.5763) H22F(0.6951) H23B(1.2946) H24D(1.222)
 H24E(1.2878) H24F(1.1213) H25D(1.4986) H25E(1.5131) H25F(1.4548) H26B(1.1244)
 H27D(1.4288) H27E(1.3706) H27F(1.3194) H28D(1.152) H28E(1.2749) H28F(1.324)
 D1C(0.7582) D2C(0.8071) D3C(0.9561) D7CA(0.6374) D7CB(0.7009) D7CC(0.6549)
 D2D(0.879) D3D(0.6942) D4D(0.6762) D5D(0.843) D6D(1.0279) D7DA(1.1591)
 D7DB(1.1372) D7DC(1.034) D2E(0.851) D3E(0.6484) D4E(0.5937) D5E(0.7416)
 D6E(0.9442) D7EA(1.0859) D7EB(1.0121) D7EC(1.1272)
 Fixed Y: H3A(0.1933) H6(0.5044) H8A(0.1674) H9A(0.1819) H10A(0.3211)
 H11A(0.4506) H16A(0.7628) H18A(0.6897) H20A(0.5269) H21A(0.6614) H21B(0.5825)
 H21C(0.5533) H22A(0.6476) H22B(0.6248) H22C(0.716) H25(0.849) H24A(0.882)
 H24B(0.8518) H24C(0.9526) H25A(0.969) H25B(0.8781) H25C(0.9078) H26A(0.4411)
 H27A(0.556) H27B(0.4458) H27C(0.4842) H28A(0.5183) H28B(0.4648) H28C(0.5758)
 H3B(0.1087) H6B(0.3014) H8B(-0.0578) H9B(-0.1857) H10B(-0.1816) H11B(-0.048)
 H16B(0.1669) H18B(0.2637) H20B(0.0539) H21D(-0.0196) H21E(-0.0167)
 H21F(0.0562) H22D(0.1975) H22E(0.1305) H22F(0.2058) H23B(0.2056) H24D(0.3819)
 H24E(0.3455) H24F(0.294) H25D(0.2665) H25E(0.3295) H25F(0.3645) H26B(0.1695)
 H27D(0.2066) H27E(0.1656) H27F(0.1034) H28D(0.3321) H28E(0.3115) H28F(0.3464)
 D1C(0.4351) D2C(0.5738) D3C(0.3621) D7CA(0.3848) D7CB(0.3835) D7CC(0.4742)
 D2D(-0.0073) D3D(0.048) D4D(0.2012) D5D(0.299) D6D(0.2437) D7DA(0.1306)
 D7DB(0.0445) D7DC(0.035) D2E(-0.0127) D3E(0.0137) D4E(0.1598) D5E(0.2794)
 D6E(0.2529) D7EA(0.0563) D7EB(0.0928) D7EC(0.1657)
 Fixed Z: H3A(0.1101) H6(0.2585) H8A(-0.0061) H9A(-0.0912) H10A(-0.0788)
 H11A(0.0198) H16A(0.157) H18A(0.2714) H20A(0.0536) H21A(0.1433) H21B(0.0748)
 H21C(0.1399) H22A(0.0089) H22B(-0.0113) H22C(0.051) H25(0.2834) H24A(0.2914)
 H24B(0.349) H24C(0.3374) H25A(0.2343) H25B(0.172) H25C(0.1854) H26A(0.2049)
 H27A(0.2132) H27B(0.2037) H27C(0.1423) H28A(0.3249) H28B(0.3146) H28C(0.3282)
 H3B(0.1649) H6B(0.39) H8B(0.1376) H9B(0.1406) H10B(0.2402) H11B(0.3384)
 H16B(0.5829) H18B(0.4906) H20B(0.4235) H21D(0.5074) H21E(0.5063) H21F(0.5679)
 H22D(0.5457) H22E(0.4896) H22F(0.4672) H23B(0.6395) H24D(0.6569) H24E(0.7197)
 H24F(0.6742) H25D(0.5905) H25E(0.6694) H25F(0.6044) H26B(0.3142) H27D(0.3869)
 H27E(0.3035) H27F(0.354) H28D(0.3573) H28E(0.3097) H28F(0.3936) D1C(0.5178)
 D2C(0.4855) D3C(0.5333) D7CA(0.4731) D7CB(0.551) D7CC(0.5387) D2D(0.0351) D3D(-
 0.0208) D4D(0.0259) D5D(0.1286) D6D(0.1846) D7DA(0.1877) D7DB(0.119)
 D7DC(0.1768) D2E(0.027) D3E(-0.0414) D4E(-0.012) D5E(0.086) D6E(0.1544)
 D7EA(0.1195) D7EB(0.1861) D7EC(0.16)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.801
_oxdiff_exptl_absorpt_empirical_full_min 0.655
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
S S 0.66675(4) 0.40800(3) 0.32820(2) 0.02537(13) Uani 1 1 d . . . . .
C1A C 0.53931(18) 0.38214(12) 0.24885(8) 0.0229(3) Uani 1 1 d . . . . .
C2A C 0.52050(17) 0.28853(12) 0.20576(9) 0.0227(3) Uani 1 1 d . . . . .
C3A C 0.41791(18) 0.25498(12) 0.13969(9) 0.0240(3) Uani 1 1 d . . . . .
H3A H 0.4045 0.1933 0.1101 0.029 Uiso 1 1 calc R U . . .
C4A C 0.33944(17) 0.31363(12) 0.11991(9) 0.0231(3) Uani 1 1 d . . . . .
C5A C 0.36162(18) 0.40832(12) 0.16357(9) 0.0242(3) Uani 1 1 d . . . . .
C6A C 0.46316(18) 0.44241(12) 0.22922(9) 0.0240(3) Uani 1 1 d . . . . .
H6 H 0.4780 0.5044 0.2585 0.029 Uiso 1 1 calc R U . . .
C7A C 0.22448(18) 0.30044(12) 0.05759(9) 0.0252(4) Uani 1 1 d . . . . .
C8A C 0.15743(19) 0.22455(13) -0.00056(10) 0.0304(4) Uani 1 1 d . . . . .
H8A H 0.1861 0.1674 -0.0061 0.036 Uiso 1 1 calc R U . . .
C9A C 0.0463(2) 0.23369(15) -0.05108(10) 0.0370(4) Uani 1 1 d . . . . .
H9A H -0.0011 0.1819 -0.0912 0.044 Uiso 1 1 calc R U . . .
C10A C 0.0042(2) 0.31653(15) -0.04371(10) 0.0375(4) Uani 1 1 d . . . . .
H10A H -0.0714 0.3211 -0.0788 0.045 Uiso 1 1 calc R U . . .
C11A C 0.0715(2) 0.39362(14) 0.01465(10) 0.0335(4) Uani 1 1 d . . . . .
H11A H 0.0424 0.4506 0.0198 0.040 Uiso 1 1 calc R U . . .
C12A C 0.18245(18) 0.38543(13) 0.06538(9) 0.0266(4) Uani 1 1 d . . . . .
C13A C 0.26988(18) 0.45317(12) 0.13052(9) 0.0254(4) Uani 1 1 d . . . . .
C14A C 0.26782(18) 0.55269(12) 0.15842(9) 0.0258(4) Uani 1 1 d . . . . .
C15A C 0.36193(19) 0.62178(12) 0.13721(9) 0.0273(4) Uani 1 1 d . . . . .
C16A C 0.37236(19) 0.71583(13) 0.16991(10) 0.0298(4) Uani 1 1 d . . . . .
H16A H 0.4390 0.7628 0.1570 0.036 Uiso 1 1 calc R U . . .
C17A C 0.28738(19) 0.74274(13) 0.22106(10) 0.0305(4) Uani 1 1 d . . . . .
C18A C 0.18983(19) 0.67262(13) 0.23800(10) 0.0316(4) Uani 1 1 d . . . . .
H18A H 0.1286 0.6897 0.2714 0.038 Uiso 1 1 calc R U . . .
C19A C 0.17789(19) 0.57758(13) 0.20785(10) 0.0299(4) Uani 1 1 d . . . . .
C20A C 0.4527(2) 0.59377(13) 0.08037(10) 0.0294(4) Uani 1 1 d . . . . .
H20A H 0.4030 0.5269 0.0536 0.035 Uiso 1 1 calc R U . . .
C21A C 0.6150(2) 0.59814(14) 0.11247(11) 0.0339(4) Uani 1 1 d . . . . .
H21A H 0.6643 0.6614 0.1433 0.051 Uiso 1 1 calc R U . . .
H21B H 0.6717 0.5825 0.0748 0.051 Uiso 1 1 calc R U . . .
H21C H 0.6130 0.5533 0.1399 0.051 Uiso 1 1 calc R U . . .
C22A C 0.4496(2) 0.65065(15) 0.02750(11) 0.0372(4) Uani 1 1 d . . . . .
H22A H 0.3443 0.6476 0.0089 0.056 Uiso 1 1 calc R U . . .
H22B H 0.4977 0.6248 -0.0113 0.056 Uiso 1 1 calc R U . . .
H22C H 0.5049 0.7160 0.0510 0.056 Uiso 1 1 calc R U . . .
C23A C 0.3044(2) 0.84555(14) 0.25837(11) 0.0350(4) Uani 1 1 d . . . . .
H25 H 0.2175 0.8490 0.2834 0.042 Uiso 1 1 calc R U . . .
C24A C 0.4505(2) 0.88668(14) 0.31407(11) 0.0385(4) Uani 1 1 d . . . . .
H24A H 0.5380 0.8820 0.2914 0.058 Uiso 1 1 calc R U . . .
H24B H 0.4487 0.8518 0.3490 0.058 Uiso 1 1 calc R U . . .
H24C H 0.4581 0.9526 0.3374 0.058 Uiso 1 1 calc R U . . .
C25A C 0.2986(3) 0.90550(15) 0.20801(12) 0.0460(5) Uani 1 1 d . . . . .
H25A H 0.2989 0.9690 0.2343 0.069 Uiso 1 1 calc R U . . .
H25B H 0.2060 0.8781 0.1720 0.069 Uiso 1 1 calc R U . . .
H25C H 0.3873 0.9078 0.1854 0.069 Uiso 1 1 calc R U . . .
C26A C 0.0662(2) 0.50247(14) 0.22635(11) 0.0356(4) Uani 1 1 d . . . . .
H26A H 0.0877 0.4411 0.2049 0.043 Uiso 1 1 calc R U . . .
C27A C -0.0969(2) 0.49657(17) 0.19338(11) 0.0431(5) Uani 1 1 d . . . . .
H27A H -0.1215 0.5560 0.2132 0.065 Uiso 1 1 calc R U . . .
H27B H -0.1671 0.4458 0.2037 0.065 Uiso 1 1 calc R U . . .
H27C H -0.1063 0.4842 0.1423 0.065 Uiso 1 1 calc R U . . .
C28A C 0.0843(2) 0.51664(18) 0.30559(12) 0.0451(5) Uani 1 1 d . . . . .
H28A H 0.1885 0.5183 0.3249 0.068 Uiso 1 1 calc R U . . .
H28B H 0.0139 0.4648 0.3146 0.068 Uiso 1 1 calc R U . . .
H28C H 0.0620 0.5758 0.3282 0.068 Uiso 1 1 calc R U . . .
C1B C 0.69805(18) 0.29598(12) 0.30497(9) 0.0240(3) Uani 1 1 d . . . . .
C2B C 0.61065(18) 0.24008(12) 0.23724(9) 0.0241(3) Uani 1 1 d . . . . .
C3B C 0.62140(18) 0.14660(12) 0.20981(9) 0.0245(3) Uani 1 1 d . . . . .
H3B H 0.5648 0.1087 0.1649 0.029 Uiso 1 1 calc R U . . .
C4B C 0.71510(18) 0.11268(12) 0.24958(9) 0.0247(3) Uani 1 1 d . . . . .
C5B C 0.80102(18) 0.16969(12) 0.31842(9) 0.0245(3) Uani 1 1 d . . . . .
C6B C 0.79304(18) 0.26296(12) 0.34551(9) 0.0249(3) Uani 1 1 d . . . . .
H6B H 0.8510 0.3014 0.3900 0.030 Uiso 1 1 calc R U . . .
C7B C 0.75373(18) 0.02261(12) 0.23590(9) 0.0250(4) Uani 1 1 d . . . . .
C8B C 0.71173(19) -0.05568(12) 0.17802(9) 0.0282(4) Uani 1 1 d . . . . .
H8B H 0.6432 -0.0578 0.1376 0.034 Uiso 1 1 calc R U . . .
C9B C 0.7720(2) -0.13160(13) 0.18009(10) 0.0314(4) Uani 1 1 d . . . . .
H9B H 0.7444 -0.1857 0.1406 0.038 Uiso 1 1 calc R U . . .
C10B C 0.8721(2) -0.12892(13) 0.23957(10) 0.0331(4) Uani 1 1 d . . . . .
H10B H 0.9109 -0.1816 0.2402 0.040 Uiso 1 1 calc R U . . .
C11B C 0.9161(2) -0.04980(12) 0.29814(10) 0.0293(4) Uani 1 1 d . . . . .
H11B H 0.9848 -0.0480 0.3384 0.035 Uiso 1 1 calc R U . . .
C12B C 0.85705(18) 0.02622(12) 0.29630(9) 0.0262(4) Uani 1 1 d . . . . .
C13B C 0.88609(18) 0.11761(12) 0.34722(9) 0.0247(3) Uani 1 1 d . . . . .
C14B C 0.99126(18) 0.15140(11) 0.41648(9) 0.0230(3) Uani 1 1 d . . . . .
C15B C 0.93812(18) 0.13915(12) 0.47749(9) 0.0257(4) Uani 1 1 d . . . . .
C16B C 1.03820(19) 0.17511(12) 0.54182(9) 0.0260(4) Uani 1 1 d . . . . .
H16B H 1.0024 0.1669 0.5829 0.031 Uiso 1 1 calc R U . . .
C17B C 1.18899(19) 0.22268(12) 0.54843(9) 0.0254(4) Uani 1 1 d . . . . .
C18B C 1.23960(18) 0.23219(12) 0.48735(9) 0.0270(4) Uani 1 1 d . . . . .
H18B H 1.3423 0.2637 0.4906 0.032 Uiso 1 1 calc R U . . .
C19B C 1.14352(19) 0.19662(12) 0.42137(9) 0.0268(4) Uani 1 1 d . . . . .
C20B C 0.77335(19) 0.09017(14) 0.47370(10) 0.0318(4) Uani 1 1 d . . . . .
H20B H 0.7292 0.0539 0.4235 0.038 Uiso 1 1 calc R U . . .
C21B C 0.7555(2) 0.02132(14) 0.51779(13) 0.0401(5) Uani 1 1 d . . . . .
H21D H 0.8235 -0.0196 0.5074 0.060 Uiso 1 1 calc R U . . .
H21E H 0.6504 -0.0167 0.5063 0.060 Uiso 1 1 calc R U . . .
H21F H 0.7813 0.0562 0.5679 0.060 Uiso 1 1 calc R U . . .
C22B C 0.6837(2) 0.16248(16) 0.49605(14) 0.0459(6) Uani 1 1 d . . . . .
H22D H 0.7223 0.1975 0.5457 0.069 Uiso 1 1 calc R U . . .
H22E H 0.5763 0.1305 0.4896 0.069 Uiso 1 1 calc R U . . .
H22F H 0.6951 0.2058 0.4672 0.069 Uiso 1 1 calc R U . . .
C23B C 1.29100(19) 0.26037(13) 0.62116(9) 0.0286(4) Uani 1 1 d . . . . .
H23B H 1.2946 0.2056 0.6395 0.034 Uiso 1 1 calc R U . . .
C24B C 1.2245(2) 0.32640(14) 0.67264(10) 0.0350(4) Uani 1 1 d . . . . .
H24D H 1.2220 0.3819 0.6569 0.053 Uiso 1 1 calc R U . . .
H24E H 1.2878 0.3455 0.7197 0.053 Uiso 1 1 calc R U . . .
H24F H 1.1213 0.2940 0.6742 0.053 Uiso 1 1 calc R U . . .
C25B C 1.4539(2) 0.30963(15) 0.62138(10) 0.0363(4) Uani 1 1 d . . . . .
H25D H 1.4986 0.2665 0.5905 0.054 Uiso 1 1 calc R U . . .
H25E H 1.5131 0.3295 0.6694 0.054 Uiso 1 1 calc R U . . .
H25F H 1.4548 0.3645 0.6044 0.054 Uiso 1 1 calc R U . . .
C26B C 1.2054(2) 0.20683(15) 0.35602(10) 0.0349(4) Uani 1 1 d . . . . .
H26B H 1.1244 0.1695 0.3142 0.042 Uiso 1 1 calc R U . . .
C27B C 1.3434(3) 0.16703(18) 0.34955(12) 0.0475(5) Uani 1 1 d . . . . .
H27D H 1.4288 0.2066 0.3869 0.071 Uiso 1 1 calc R U . . .
H27E H 1.3706 0.1656 0.3035 0.071 Uiso 1 1 calc R U . . .
H27F H 1.3194 0.1034 0.3540 0.071 Uiso 1 1 calc R U . . .
C28B C 1.2424(3) 0.30830(18) 0.35397(14) 0.0514(6) Uani 1 1 d . . . . .
H28D H 1.1520 0.3321 0.3573 0.077 Uiso 1 1 calc R U . . .
H28E H 1.2749 0.3115 0.3097 0.077 Uiso 1 1 calc R U . . .
H28F H 1.3240 0.3464 0.3936 0.077 Uiso 1 1 calc R U . . .
C1C C 1.1437(3) 0.53866(18) 0.48926(12) 0.0527(6) Uani 1 1 d D . . . .
D1C D 1.2418 0.5649 0.4822 0.063 Uiso 0.5 1 calc R U P A 1
C2C C 1.1140(3) 0.45642(17) 0.50870(11) 0.0476(5) Uani 1 1 d . . . . .
D2C D 1.1929 0.4262 0.5145 0.057 Uiso 1 1 calc R U . . .
C3C C 1.0262(3) 0.58194(17) 0.48035(12) 0.0506(6) Uani 1 1 d . . . . .
D3C D 1.0439 0.6379 0.4667 0.061 Uiso 1 1 calc R U . . .
C7C C 1.3011(5) 0.5773(4) 0.4809(3) 0.0654(14) Uani 0.5 1 d D . P B 2
D7CA D 1.3626 0.6152 0.5269 0.098 Uiso 0.5 1 calc R U P B 2
D7CB D 1.2991 0.6165 0.4490 0.098 Uiso 0.5 1 calc R U P B 2
D7CC D 1.3451 0.5258 0.4613 0.098 Uiso 0.5 1 calc R U P B 2
C1D C 0.9709(8) 0.1130(4) 0.1151(4) 0.071(2) Uani 0.5 1 d DG . P C 3
C2D C 0.8717(9) 0.0549(4) 0.0541(4) 0.059(2) Uani 0.5 1 d G . P C 3
D2D D 0.8790 -0.0073 0.0351 0.071 Uiso 0.5 1 calc R U P C 3
C3D C 0.7619(9) 0.0877(6) 0.0209(4) 0.118(4) Uani 0.5 1 d G . P C 3
D3D D 0.6942 0.0480 -0.0208 0.141 Uiso 0.5 1 calc R U P C 3
C4D C 0.7512(9) 0.1787(6) 0.0487(5) 0.146(7) Uani 0.5 1 d G . P C 3
D4D D 0.6762 0.2012 0.0259 0.175 Uiso 0.5 1 calc R U P C 3
C5D C 0.8504(10) 0.2368(4) 0.1096(5) 0.112(5) Uani 0.5 1 d G . P C 3
D5D D 0.8430 0.2990 0.1286 0.134 Uiso 0.5 1 calc R U P C 3
C6D C 0.9602(8) 0.2040(4) 0.1429(4) 0.089(3) Uani 0.5 1 d G . P C 3
D6D D 1.0279 0.2437 0.1846 0.107 Uiso 0.5 1 calc R U P C 3
C7D C 1.0850(12) 0.0778(9) 0.1529(6) 0.090(3) Uani 0.5 1 d D . P C 3
D7DA D 1.1591 0.1306 0.1877 0.135 Uiso 0.5 1 d R U P C 3
D7DB D 1.1372 0.0445 0.1190 0.135 Uiso 0.5 1 d R U P C 3
D7DC D 1.0340 0.0350 0.1768 0.135 Uiso 0.5 1 d R U P C 3
C1E C 0.9167(8) 0.1176(5) 0.0972(4) 0.076(3) Uani 0.5 1 d DG . P D 4
C2E C 0.8288(10) 0.0466(4) 0.0390(5) 0.078(3) Uani 0.5 1 d G . P D 4
D2E D 0.8510 -0.0127 0.0270 0.094 Uiso 0.5 1 calc R U P D 4
C3E C 0.7085(10) 0.0623(4) -0.0017(4) 0.107(4) Uani 0.5 1 d G . P D 4
D3E D 0.6484 0.0137 -0.0414 0.129 Uiso 0.5 1 calc R U P D 4
C4E C 0.6760(7) 0.1491(4) 0.0158(3) 0.069(2) Uani 0.5 1 d G . P D 4
D4E D 0.5937 0.1598 -0.0120 0.083 Uiso 0.5 1 calc R U P D 4
C5E C 0.7638(7) 0.2201(4) 0.0740(3) 0.071(2) Uani 0.5 1 d G . P D 4
D5E D 0.7416 0.2794 0.0860 0.085 Uiso 0.5 1 calc R U P D 4
C6E C 0.8841(6) 0.2044(4) 0.1147(3) 0.059(2) Uani 0.5 1 d G . P D 4
D6E D 0.9442 0.2529 0.1544 0.071 Uiso 0.5 1 calc R U P D 4
C7E C 1.0467(9) 0.1072(11) 0.1448(6) 0.108(5) Uani 0.5 1 d D . P D 4
D7EA D 1.0859 0.0563 0.1195 0.163 Uiso 0.5 1 d R U P D 4
D7EB D 1.0121 0.0928 0.1861 0.163 Uiso 0.5 1 d R U P D 4
D7EC D 1.1272 0.1657 0.1600 0.163 Uiso 0.5 1 d R U P D 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 '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
C1A S C1B 91.41(8) . . ?
C2A C1A S 111.99(12) . . ?
C6A C1A S 125.22(13) . . ?
C6A C1A C2A 122.79(15) . . ?
C3A C2A C1A 119.48(15) . . ?
C2B C2A C1A 112.35(15) . . ?
C2B C2A C3A 128.17(16) . . ?
C4A C3A C2A 118.43(16) . . ?
C3A C4A C5A 121.31(15) . . ?
C3A C4A C7A 132.02(16) . . ?
C5A C4A C7A 106.66(14) . . ?
C6A C5A C4A 120.75(15) . . ?
C13A C5A C4A 109.52(15) . . ?
C13A C5A C6A 129.73(16) . . ?
C1A C6A C5A 117.22(15) . . ?
C8A C7A C4A 132.38(16) . . ?
C8A C7A C12A 120.53(15) . . ?
C12A C7A C4A 107.08(15) . . ?
C7A C8A C9A 118.56(17) . . ?
C10A C9A C8A 121.24(18) . . ?
C9A C10A C11A 120.65(17) . . ?
C10A C11A C12A 118.68(18) . . ?
C7A C12A C13A 109.27(14) . . ?
C11A C12A C7A 120.34(17) . . ?
C11A C12A C13A 130.39(17) . . ?
C5A C13A C12A 107.43(15) . . ?
C5A C13A C14A 124.69(15) . . ?
C12A C13A C14A 127.88(14) . . ?
C15A C14A C13A 119.44(16) . . ?
C19A C14A C13A 120.12(16) . . ?
C19A C14A C15A 120.38(17) . . ?
C14A C15A C20A 120.05(16) . . ?
C16A C15A C14A 118.86(16) . . ?
C16A C15A C20A 121.08(16) . . ?
C15A C16A C17A 121.83(17) . . ?
C16A C17A C23A 121.28(17) . . ?
C18A C17A C16A 117.68(17) . . ?
C18A C17A C23A 121.02(17) . . ?
C17A C18A C19A 122.57(17) . . ?
C14A C19A C26A 120.42(17) . . ?
C18A C19A C14A 118.52(17) . . ?
C18A C19A C26A 121.03(17) . . ?
C15A C20A C21A 111.37(15) . . ?
C15A C20A C22A 112.50(15) . . ?
C21A C20A C22A 111.61(15) . . ?
C17A C23A C24A 111.22(15) . . ?
C17A C23A C25A 113.25(17) . . ?
C25A C23A C24A 109.88(17) . . ?
C19A C26A C27A 110.37(16) . . ?
C19A C26A C28A 112.64(17) . . ?
C28A C26A C27A 111.37(16) . . ?
C2B C1B S 111.76(12) . . ?
C6B C1B S 125.63(14) . . ?
C6B C1B C2B 122.61(16) . . ?
C2A C2B C1B 112.48(15) . . ?
C2A C2B C3B 127.94(15) . . ?
C3B C2B C1B 119.58(15) . . ?
C4B C3B C2B 118.51(15) . . ?
C3B C4B C5B 121.21(16) . . ?
C3B C4B C7B 131.72(16) . . ?
C5B C4B C7B 107.06(14) . . ?
C6B C5B C4B 120.66(15) . . ?
C13B C5B C4B 109.09(15) . . ?
C13B C5B C6B 130.24(16) . . ?
C1B C6B C5B 117.42(16) . . ?
C8B C7B C4B 132.13(15) . . ?
C8B C7B C12B 120.74(16) . . ?
C12B C7B C4B 107.10(15) . . ?
C7B C8B C9B 118.74(16) . . ?
C10B C9B C8B 120.80(17) . . ?
C9B C10B C11B 120.85(17) . . ?
C12B C11B C10B 118.65(16) . . ?
C7B C12B C13B 108.92(15) . . ?
C11B C12B C7B 120.22(17) . . ?
C11B C12B C13B 130.82(16) . . ?
C5B C13B C12B 107.81(15) . . ?
C5B C13B C14B 125.87(16) . . ?
C12B C13B C14B 126.29(14) . . ?
C15B C14B C13B 120.28(15) . . ?
C19B C14B C13B 119.85(15) . . ?
C19B C14B C15B 119.86(15) . . ?
C14B C15B C20B 120.97(15) . . ?
C16B C15B C14B 118.69(15) . . ?
C16B C15B C20B 120.31(15) . . ?
C15B C16B C17B 122.59(16) . . ?
C16B C17B C23B 119.20(15) . . ?
C18B C17B C16B 117.67(15) . . ?
C18B C17B C23B 123.13(15) . . ?
C17B C18B C19B 121.83(16) . . ?
C14B C19B C26B 120.93(15) . . ?
C18B C19B C14B 119.32(16) . . ?
C18B C19B C26B 119.75(15) . . ?
C15B C20B C21B 113.09(15) . . ?
C15B C20B C22B 110.11(16) . . ?
C22B C20B C21B 110.16(16) . . ?
C17B C23B C24B 111.21(14) . . ?
C25B C23B C17B 114.26(15) . . ?
C25B C23B C24B 109.25(16) . . ?
C19B C26B C27B 111.54(16) . . ?
C19B C26B C28B 111.81(18) . . ?
C28B C26B C27B 110.77(17) . . ?
C2C C1C C3C 118.7(2) . . ?
C2C C1C C7C 117.8(3) . . ?
C3C C1C C7C 123.5(3) . . ?
C3C C2C C1C 121.4(2) 2_766 . ?
C2C C3C C1C 119.9(2) 2_766 . ?
C2D C1D C6D 120.0 . . ?
C2D C1D C7D 120.7(6) . . ?
C6D C1D C7D 119.2(6) . . ?
C1D C2D C3D 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C6D C5D C4D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E C7E 124.1(8) . . ?
C6E C1E C7E 115.9(8) . . ?
C1E C2E C3E 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C4E C5E C6E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
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
S C1A 1.7505(17) . ?
S C1B 1.7528(18) . ?
C1A C2A 1.432(2) . ?
C1A C6A 1.373(2) . ?
C2A C3A 1.427(2) . ?
C2A C2B 1.414(2) . ?
C3A C4A 1.366(2) . ?
C4A C5A 1.445(2) . ?
C4A C7A 1.470(2) . ?
C5A C6A 1.416(2) . ?
C5A C13A 1.399(2) . ?
C7A C8A 1.381(3) . ?
C7A C12A 1.410(2) . ?
C8A C9A 1.400(2) . ?
C9A C10A 1.380(3) . ?
C10A C11A 1.394(3) . ?
C11A C12A 1.395(2) . ?
C12A C13A 1.453(2) . ?
C13A C14A 1.487(2) . ?
C14A C15A 1.404(2) . ?
C14A C19A 1.400(3) . ?
C15A C16A 1.397(3) . ?
C15A C20A 1.523(3) . ?
C16A C17A 1.398(3) . ?
C17A C18A 1.384(3) . ?
C17A C23A 1.523(3) . ?
C18A C19A 1.399(3) . ?
C19A C26A 1.521(3) . ?
C20A C21A 1.530(2) . ?
C20A C22A 1.531(2) . ?
C23A C24A 1.532(3) . ?
C23A C25A 1.527(3) . ?
C26A C27A 1.536(3) . ?
C26A C28A 1.527(3) . ?
C1B C2B 1.434(2) . ?
C1B C6B 1.376(2) . ?
C2B C3B 1.424(2) . ?
C3B C4B 1.368(2) . ?
C4B C5B 1.450(2) . ?
C4B C7B 1.463(2) . ?
C5B C6B 1.412(2) . ?
C5B C13B 1.401(2) . ?
C7B C8B 1.382(3) . ?
C7B C12B 1.421(2) . ?
C8B C9B 1.396(2) . ?
C9B C10B 1.396(3) . ?
C10B C11B 1.397(3) . ?
C11B C12B 1.390(2) . ?
C12B C13B 1.453(3) . ?
C13B C14B 1.486(2) . ?
C14B C15B 1.411(2) . ?
C14B C19B 1.402(2) . ?
C15B C16B 1.390(2) . ?
C15B C20B 1.523(2) . ?
C16B C17B 1.394(2) . ?
C17B C18B 1.391(2) . ?
C17B C23B 1.526(2) . ?
C18B C19B 1.398(2) . ?
C19B C26B 1.520(2) . ?
C20B C21B 1.531(3) . ?
C20B C22B 1.528(3) . ?
C23B C24B 1.533(3) . ?
C23B C25B 1.525(3) . ?
C26B C27B 1.527(3) . ?
C26B C28B 1.527(3) . ?
C1C C2C 1.390(4) . ?
C1C C3C 1.398(3) . ?
C1C C7C 1.489(4) . ?
C2C C3C 1.367(4) 2_766 ?
C3C C2C 1.367(4) 2_766 ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C1D C7D 1.488(5) . ?
C2D C3D 1.3900 . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C5D C6D 1.3900 . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C1E C7E 1.495(5) . ?
C2E C3E 1.3900 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C5E C6E 1.3900 . ?
