#------------------------------------------------------------------------------
#$Date: 2024-07-05 21:12:55 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293299 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/10/1571019.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_1571019
loop_
_publ_author_name
'Yu, Shuiyue'
'Peng, Hui'
'Wei, Qilin'
'Li, Tongzhou'
'Huang, Weiguo'
'He, Xuefei'
'Du, Zhentao'
'Zhao, Jialong'
'Zou, Bingsuo'
_publ_section_title
;
 Realizing efficient broadband near-infrared emission and multimode
 photoluminescence switching via coordination structure modulation
 in Sb³⁺-doped 0D organic metal chlorides.
;
_journal_issue                   9
_journal_name_full               'Materials horizons'
_journal_page_first              2230
_journal_page_last               2241
_journal_paper_doi               10.1039/d3mh01962d
_journal_volume                  11
_journal_year                    2024
_chemical_formula_sum            'C40 H40 Cd Cl4 P2'
_chemical_formula_weight         836.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-13 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.272(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2339(14)
_cell_length_b                   21.044(2)
_cell_length_c                   16.5713(19)
_cell_measurement_temperature    296(2)
_cell_volume                     3948.0(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11782
_diffrn_reflns_point_group_measured_fraction_full 0.742
_diffrn_reflns_point_group_measured_fraction_max 0.705
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.611
_diffrn_reflns_theta_min         2.656
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             1704
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Flack x determined using 1610 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6450
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0313
_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)+(0.0406P)²+0.7613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.435
_reflns_Friedel_fraction_full    0.485
_reflns_Friedel_fraction_max     0.428
_reflns_number_gt                5755
_reflns_number_total             6450
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3mh01962d2.cif
_cod_data_source_block           230521hp2_0m
_cod_depositor_comments
'Adding full bibliography for 1571018--1571019.cif.'
_cod_original_cell_volume        3948.0(8)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1571019
_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
Cd1 Cd 1.26473(2) 0.63118(2) 0.95981(2) 0.04178(9) Uani 1 1 d . . . . .
Cl1 Cl 1.38026(12) 0.72322(6) 0.94358(8) 0.0551(3) Uani 1 1 d . . . . .
Cl2 Cl 1.07230(15) 0.63541(9) 0.83990(13) 0.0934(6) Uani 1 1 d . . . . .
Cl3 Cl 1.2352(3) 0.64223(13) 1.09676(12) 0.1272(11) Uani 1 1 d . . . . .
Cl4 Cl 1.36353(16) 0.53260(7) 0.94656(13) 0.0875(5) Uani 1 1 d . . . . .
P1 P 0.77508(10) 0.60518(5) 0.57754(7) 0.0364(2) Uani 1 1 d . . . . .
C5 C 0.8158(8) 0.4955(3) 0.7859(4) 0.075(2) Uani 1 1 d . . . . .
H5 H 0.874934 0.489169 0.840530 0.090 Uiso 1 1 calc R U . . .
C6 C 0.8214(4) 0.6780(2) 0.6391(3) 0.0492(11) Uani 1 1 d . . . . .
H6A H 0.899772 0.671964 0.683331 0.059 Uiso 1 1 calc R U . . .
H6B H 0.826402 0.711350 0.600183 0.059 Uiso 1 1 calc R U . . .
C7 C 1.0771(5) 0.5354(3) 0.5045(4) 0.0701(16) Uani 1 1 d . . . . .
H7 H 1.140009 0.522024 0.490224 0.084 Uiso 1 1 calc R U . . .
C8 C 0.8930(4) 0.5762(2) 0.5480(3) 0.0402(9) Uani 1 1 d . . . . .
C9 C 0.4969(5) 0.5820(4) 0.3486(4) 0.0722(18) Uani 1 1 d . . . . .
H9 H 0.457122 0.548647 0.312703 0.087 Uiso 1 1 calc R U . . .
C11 C 0.5174(6) 0.6937(4) 0.3789(5) 0.084(2) Uani 1 1 d . . . . .
H11 H 0.491772 0.735106 0.363005 0.100 Uiso 1 1 calc R U . . .
C12 C 0.7452(5) 0.5469(2) 0.6471(3) 0.0426(10) Uani 1 1 d . . . . .
C13 C 0.6104(5) 0.6825(3) 0.4563(4) 0.0608(14) Uani 1 1 d . . . . .
H13 H 0.648345 0.716280 0.492167 0.073 Uiso 1 1 calc R U . . .
C14 C 0.6400(5) 0.5142(3) 0.6237(4) 0.0576(13) Uani 1 1 d . . . . .
H14 H 0.579469 0.520720 0.569759 0.069 Uiso 1 1 calc R U . . .
C15 C 1.0423(7) 0.5967(3) 0.4920(5) 0.087(2) Uani 1 1 d . . . . .
H15 H 1.081571 0.624956 0.469221 0.105 Uiso 1 1 calc R U . . .
C17 C 0.4619(6) 0.6441(4) 0.3249(4) 0.077(2) Uani 1 1 d . . . . .
H17 H 0.400348 0.652375 0.271995 0.093 Uiso 1 1 calc R U . . .
C23 C 1.0218(5) 0.4931(3) 0.5375(4) 0.0667(15) Uani 1 1 d . . . . .
H23 H 1.046246 0.450912 0.545788 0.080 Uiso 1 1 calc R U . . .
C26 C 0.7388(7) 0.6997(3) 0.6831(5) 0.079(2) Uani 1 1 d . . . . .
H26A H 0.658682 0.698260 0.641847 0.119 Uiso 1 1 calc R U . . .
H26B H 0.758334 0.742407 0.703958 0.119 Uiso 1 1 calc R U . . .
H26C H 0.747430 0.672092 0.731247 0.119 Uiso 1 1 calc R U . . .
C27 C 0.9495(6) 0.6178(3) 0.5125(5) 0.0691(17) Uani 1 1 d . . . . .
H27 H 0.925067 0.659965 0.502422 0.083 Uiso 1 1 calc R U . . .
C28 C 0.8338(6) 0.5378(3) 0.7286(3) 0.0627(15) Uani 1 1 d . . . . .
H28 H 0.904665 0.559928 0.744446 0.075 Uiso 1 1 calc R U . . .
C29 C 0.6270(7) 0.4708(3) 0.6839(5) 0.0738(18) Uani 1 1 d . . . . .
H29 H 0.558105 0.446967 0.668569 0.089 Uiso 1 1 calc R U . . .
C30 C 0.6479(4) 0.6203(2) 0.4808(3) 0.0402(10) Uani 1 1 d . . . . .
C31 C 0.5918(5) 0.5697(3) 0.4263(3) 0.0533(12) Uani 1 1 d . . . . .
H31 H 0.617532 0.528247 0.441635 0.064 Uiso 1 1 calc R U . . .
C34 C 0.7125(8) 0.4631(3) 0.7632(5) 0.076(2) Uani 1 1 d . . . . .
H34 H 0.700767 0.435428 0.802911 0.091 Uiso 1 1 calc R U . . .
C36 C 0.9280(5) 0.5133(2) 0.5591(4) 0.0583(13) Uani 1 1 d . . . . .
H36 H 0.888650 0.484435 0.580921 0.070 Uiso 1 1 calc R U . . .
P2 P -0.16154(11) 0.71939(5) 0.17125(7) 0.0405(2) Uani 1 1 d . . . . .
C1 C -0.3209(5) 0.6587(2) 0.0251(3) 0.0512(11) Uani 1 1 d . . . . .
H1 H -0.375663 0.663959 0.051042 0.061 Uiso 1 1 calc R U . . .
C2 C 0.1891(6) 0.6289(4) 0.3405(5) 0.077(2) Uani 1 1 d . . . . .
H2 H 0.261015 0.610464 0.374214 0.093 Uiso 1 1 calc R U . . .
C3 C -0.1504(7) 0.9079(3) 0.2193(5) 0.085(2) Uani 1 1 d . . . . .
H3 H -0.157345 0.934117 0.262290 0.102 Uiso 1 1 calc R U . . .
C4 C -0.0220(4) 0.6852(2) 0.2384(3) 0.0460(10) Uani 1 1 d . . . . .
C10 C -0.1218(7) 0.8956(3) 0.0858(4) 0.0722(19) Uani 1 1 d . . . . .
H10 H -0.109085 0.913327 0.038702 0.087 Uiso 1 1 calc R U . . .
C16 C 0.0687(5) 0.7214(3) 0.2950(4) 0.0665(15) Uani 1 1 d . . . . .
H16 H 0.059366 0.764928 0.299192 0.080 Uiso 1 1 calc R U . . .
C18 C -0.1257(5) 0.6735(3) 0.0268(3) 0.0547(12) Uani 1 1 d . . . . .
H18 H -0.048587 0.687883 0.054687 0.066 Uiso 1 1 calc R U . . .
C19 C -0.0069(6) 0.6201(3) 0.2345(4) 0.0666(16) Uani 1 1 d . . . . .
H19 H -0.068201 0.595347 0.197185 0.080 Uiso 1 1 calc R U . . .
C20 C -0.2075(4) 0.6813(2) 0.0661(3) 0.0406(9) Uani 1 1 d . . . . .
C21 C -0.3540(6) 0.6280(3) -0.0551(4) 0.0607(16) Uani 1 1 d . . . . .
H21 H -0.429893 0.611598 -0.081611 0.073 Uiso 1 1 calc R U . . .
C22 C -0.1480(5) 0.8038(2) 0.1619(3) 0.0484(11) Uani 1 1 d . . . . .
C24 C -0.2661(5) 0.7046(3) 0.2218(3) 0.0527(13) Uani 1 1 d . . . . .
H24A H -0.282468 0.659401 0.218383 0.063 Uiso 1 1 calc R U . . .
H24B H -0.228721 0.715510 0.283045 0.063 Uiso 1 1 calc R U . . .
C25 C -0.1293(6) 0.8301(3) 0.0926(4) 0.0579(14) Uani 1 1 d . . . . .
H25 H -0.121524 0.803992 0.049788 0.069 Uiso 1 1 calc R U . . .
C32 C -0.1601(6) 0.6441(3) -0.0543(4) 0.0631(17) Uani 1 1 d . . . . .
H32 H -0.106339 0.639339 -0.081312 0.076 Uiso 1 1 calc R U . . .
C33 C -0.1332(7) 0.9337(3) 0.1485(5) 0.083(2) Uani 1 1 d . . . . .
H33 H -0.129303 0.977628 0.143607 0.100 Uiso 1 1 calc R U . . .
C35 C -0.3847(6) 0.7401(3) 0.1839(4) 0.0744(17) Uani 1 1 d . . . . .
H35A H -0.388288 0.763951 0.133591 0.112 Uiso 1 1 calc R U . . .
H35B H -0.391568 0.768481 0.227074 0.112 Uiso 1 1 calc R U . . .
H35C H -0.448325 0.709932 0.167401 0.112 Uiso 1 1 calc R U . . .
C37 C -0.2751(6) 0.6218(3) -0.0949(4) 0.0633(16) Uani 1 1 d . . . . .
H37 H -0.298482 0.602684 -0.149425 0.076 Uiso 1 1 calc R U . . .
C38 C -0.1571(6) 0.8432(3) 0.2258(4) 0.0707(17) Uani 1 1 d . . . . .
H38 H -0.167808 0.825649 0.273709 0.085 Uiso 1 1 calc R U . . .
C39 C 0.0979(7) 0.5920(3) 0.2855(4) 0.0745(18) Uani 1 1 d . . . . .
H39 H 0.107439 0.548270 0.283041 0.089 Uiso 1 1 calc R U . . .
C40 C 0.1726(6) 0.6924(4) 0.3449(4) 0.083(2) Uani 1 1 d . . . . .
H40 H 0.233671 0.716985 0.382915 0.100 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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
Cl2 Cd1 Cl3 108.46(10) . . ?
Cl2 Cd1 Cl4 108.31(8) . . ?
Cl3 Cd1 Cl4 114.55(9) . . ?
Cl2 Cd1 Cl1 107.33(6) . . ?
Cl3 Cd1 Cl1 108.59(6) . . ?
Cl4 Cd1 Cl1 109.36(6) . . ?
C30 P1 C8 109.4(2) . . ?
C30 P1 C6 109.5(2) . . ?
C8 P1 C6 109.2(2) . . ?
C30 P1 C12 111.9(2) . . ?
C8 P1 C12 108.7(2) . . ?
C6 P1 C12 108.1(2) . . ?
C34 C5 C28 120.6(6) . . ?
C34 C5 H5 119.7 . . ?
C28 C5 H5 119.7 . . ?
C26 C6 P1 113.6(4) . . ?
C26 C6 H6A 108.8 . . ?
P1 C6 H6A 108.8 . . ?
C26 C6 H6B 108.8 . . ?
P1 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C15 C7 C23 120.9(5) . . ?
C15 C7 H7 119.5 . . ?
C23 C7 H7 119.5 . . ?
C27 C8 C36 119.0(5) . . ?
C27 C8 P1 119.0(4) . . ?
C36 C8 P1 121.9(4) . . ?
C17 C9 C31 119.9(6) . . ?
C17 C9 H9 120.1 . . ?
C31 C9 H9 120.1 . . ?
C13 C11 C17 120.5(6) . . ?
C13 C11 H11 119.7 . . ?
C17 C11 H11 119.7 . . ?
C14 C12 C28 120.4(5) . . ?
C14 C12 P1 123.4(4) . . ?
C28 C12 P1 116.2(4) . . ?
C11 C13 C30 119.8(6) . . ?
C11 C13 H13 120.1 . . ?
C30 C13 H13 120.1 . . ?
C12 C14 C29 118.0(6) . . ?
C12 C14 H14 121.0 . . ?
C29 C14 H14 121.0 . . ?
C7 C15 C27 120.9(6) . . ?
C7 C15 H15 119.6 . . ?
C27 C15 H15 119.6 . . ?
C11 C17 C9 120.5(6) . . ?
C11 C17 H17 119.7 . . ?
C9 C17 H17 119.7 . . ?
C7 C23 C36 119.3(5) . . ?
C7 C23 H23 120.3 . . ?
C36 C23 H23 120.3 . . ?
C6 C26 H26A 109.5 . . ?
C6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C27 C8 119.6(5) . . ?
C15 C27 H27 120.2 . . ?
C8 C27 H27 120.2 . . ?
C5 C28 C12 119.3(6) . . ?
C5 C28 H28 120.3 . . ?
C12 C28 H28 120.3 . . ?
C34 C29 C14 121.1(7) . . ?
C34 C29 H29 119.4 . . ?
C14 C29 H29 119.4 . . ?
C13 C30 C31 120.0(5) . . ?
C13 C30 P1 120.4(4) . . ?
C31 C30 P1 119.4(4) . . ?
C9 C31 C30 119.3(6) . . ?
C9 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C29 C34 C5 120.5(6) . . ?
C29 C34 H34 119.7 . . ?
C5 C34 H34 119.7 . . ?
C8 C36 C23 120.2(5) . . ?
C8 C36 H36 119.9 . . ?
C23 C36 H36 119.9 . . ?
C22 P2 C4 110.7(2) . . ?
C22 P2 C24 108.4(3) . . ?
C4 P2 C24 108.6(2) . . ?
C22 P2 C20 111.2(2) . . ?
C4 P2 C20 107.2(2) . . ?
C24 P2 C20 110.9(2) . . ?
C20 C1 C21 120.3(5) . . ?
C20 C1 H1 119.8 . . ?
C21 C1 H1 119.8 . . ?
C40 C2 C39 119.4(6) . . ?
C40 C2 H2 120.3 . . ?
C39 C2 H2 120.3 . . ?
C38 C3 C33 119.4(6) . . ?
C38 C3 H3 120.3 . . ?
C33 C3 H3 120.3 . . ?
C16 C4 C19 119.3(5) . . ?
C16 C4 P2 122.0(4) . . ?
C19 C4 P2 118.6(4) . . ?
C33 C10 C25 119.7(6) . . ?
C33 C10 H10 120.2 . . ?
C25 C10 H10 120.2 . . ?
C40 C16 C4 119.3(6) . . ?
C40 C16 H16 120.4 . . ?
C4 C16 H16 120.4 . . ?
C32 C18 C20 119.7(5) . . ?
C32 C18 H18 120.1 . . ?
C20 C18 H18 120.1 . . ?
C39 C19 C4 120.4(6) . . ?
C39 C19 H19 119.8 . . ?
C4 C19 H19 119.8 . . ?
C1 C20 C18 119.7(4) . . ?
C1 C20 P2 121.1(4) . . ?
C18 C20 P2 119.2(4) . . ?
C37 C21 C1 120.1(6) . . ?
C37 C21 H21 119.9 . . ?
C1 C21 H21 119.9 . . ?
C25 C22 C38 119.0(5) . . ?
C25 C22 P2 121.5(4) . . ?
C38 C22 P2 119.4(4) . . ?
C35 C24 P2 117.0(4) . . ?
C35 C24 H24A 108.1 . . ?
P2 C24 H24A 108.1 . . ?
C35 C24 H24B 108.1 . . ?
P2 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C22 C25 C10 120.4(6) . . ?
C22 C25 H25 119.8 . . ?
C10 C25 H25 119.8 . . ?
C37 C32 C18 119.7(5) . . ?
C37 C32 H32 120.1 . . ?
C18 C32 H32 120.1 . . ?
C10 C33 C3 120.6(6) . . ?
C10 C33 H33 119.7 . . ?
C3 C33 H33 119.7 . . ?
C24 C35 H35A 109.5 . . ?
C24 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C24 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C21 C37 C32 120.4(5) . . ?
C21 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C3 C38 C22 120.9(5) . . ?
C3 C38 H38 119.6 . . ?
C22 C38 H38 119.6 . . ?
C19 C39 C2 119.7(6) . . ?
C19 C39 H39 120.2 . . ?
C2 C39 H39 120.2 . . ?
C2 C40 C16 121.9(7) . . ?
C2 C40 H40 119.1 . . ?
C16 C40 H40 119.1 . . ?
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
Cd1 Cl2 2.4398(15) . ?
Cd1 Cl3 2.4405(18) . ?
Cd1 Cl4 2.4523(15) . ?
Cd1 Cl1 2.4717(12) . ?
P1 C30 1.789(5) . ?
P1 C8 1.796(4) . ?
P1 C6 1.810(5) . ?
P1 C12 1.813(5) . ?
C5 C34 1.358(11) . ?
C5 C28 1.377(8) . ?
C5 H5 0.9300 . ?
C6 C26 1.522(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C15 1.349(9) . ?
C7 C23 1.353(9) . ?
C7 H7 0.9300 . ?
C8 C27 1.378(7) . ?
C8 C36 1.382(7) . ?
C9 C17 1.385(10) . ?
C9 C31 1.392(8) . ?
C9 H9 0.9300 . ?
C11 C13 1.374(8) . ?
C11 C17 1.375(11) . ?
C11 H11 0.9300 . ?
C12 C14 1.379(8) . ?
C12 C28 1.389(7) . ?
C13 C30 1.395(7) . ?
C13 H13 0.9300 . ?
C14 C29 1.405(8) . ?
C14 H14 0.9300 . ?
C15 C27 1.377(9) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C23 C36 1.392(8) . ?
C23 H23 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.343(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.397(7) . ?
C31 H31 0.9300 . ?
C34 H34 0.9300 . ?
C36 H36 0.9300 . ?
P2 C22 1.795(5) . ?
P2 C4 1.798(5) . ?
P2 C24 1.801(5) . ?
P2 C20 1.804(4) . ?
C1 C20 1.378(7) . ?
C1 C21 1.393(7) . ?
C1 H1 0.9300 . ?
C2 C40 1.358(10) . ?
C2 C39 1.381(10) . ?
C2 H2 0.9300 . ?
C3 C38 1.370(9) . ?
C3 C33 1.380(10) . ?
C3 H3 0.9300 . ?
C4 C16 1.379(7) . ?
C4 C19 1.386(7) . ?
C10 C33 1.361(11) . ?
C10 C25 1.388(9) . ?
C10 H10 0.9300 . ?
C16 C40 1.369(10) . ?
C16 H16 0.9300 . ?
C18 C32 1.393(8) . ?
C18 C20 1.394(6) . ?
C18 H18 0.9300 . ?
C19 C39 1.374(9) . ?
C19 H19 0.9300 . ?
C21 C37 1.365(10) . ?
C21 H21 0.9300 . ?
C22 C25 1.371(7) . ?
C22 C38 1.382(8) . ?
C24 C35 1.538(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25 0.9300 . ?
C32 C37 1.391(10) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
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
C30 P1 C6 C26 71.9(5) . . . . ?
C8 P1 C6 C26 -168.3(4) . . . . ?
C12 P1 C6 C26 -50.3(5) . . . . ?
C30 P1 C8 C27 72.3(5) . . . . ?
C6 P1 C8 C27 -47.5(5) . . . . ?
C12 P1 C8 C27 -165.2(5) . . . . ?
C30 P1 C8 C36 -107.0(4) . . . . ?
C6 P1 C8 C36 133.2(4) . . . . ?
C12 P1 C8 C36 15.5(5) . . . . ?
C30 P1 C12 C14 5.6(5) . . . . ?
C8 P1 C12 C14 -115.4(4) . . . . ?
C6 P1 C12 C14 126.3(4) . . . . ?
C30 P1 C12 C28 -172.3(4) . . . . ?
C8 P1 C12 C28 66.8(4) . . . . ?
C6 P1 C12 C28 -51.6(4) . . . . ?
C17 C11 C13 C30 -0.9(10) . . . . ?
C28 C12 C14 C29 -1.4(8) . . . . ?
P1 C12 C14 C29 -179.2(4) . . . . ?
C23 C7 C15 C27 0.0(12) . . . . ?
C13 C11 C17 C9 1.7(11) . . . . ?
C31 C9 C17 C11 -2.3(10) . . . . ?
C15 C7 C23 C36 -0.2(10) . . . . ?
C7 C15 C27 C8 1.4(12) . . . . ?
C36 C8 C27 C15 -2.6(10) . . . . ?
P1 C8 C27 C15 178.1(6) . . . . ?
C34 C5 C28 C12 -0.1(9) . . . . ?
C14 C12 C28 C5 0.2(8) . . . . ?
P1 C12 C28 C5 178.1(5) . . . . ?
C12 C14 C29 C34 2.7(9) . . . . ?
C11 C13 C30 C31 0.8(8) . . . . ?
C11 C13 C30 P1 175.7(5) . . . . ?
C8 P1 C30 C13 -110.1(4) . . . . ?
C6 P1 C30 C13 9.6(5) . . . . ?
C12 P1 C30 C13 129.4(4) . . . . ?
C8 P1 C30 C31 64.8(4) . . . . ?
C6 P1 C30 C31 -175.5(4) . . . . ?
C12 P1 C30 C31 -55.7(4) . . . . ?
C17 C9 C31 C30 2.2(8) . . . . ?
C13 C30 C31 C9 -1.5(7) . . . . ?
P1 C30 C31 C9 -176.4(4) . . . . ?
C14 C29 C34 C5 -2.6(10) . . . . ?
C28 C5 C34 C29 1.3(10) . . . . ?
C27 C8 C36 C23 2.4(9) . . . . ?
P1 C8 C36 C23 -178.3(4) . . . . ?
C7 C23 C36 C8 -1.0(9) . . . . ?
C22 P2 C4 C16 18.8(5) . . . . ?
C24 P2 C4 C16 -100.0(5) . . . . ?
C20 P2 C4 C16 140.1(4) . . . . ?
C22 P2 C4 C19 -163.0(4) . . . . ?
C24 P2 C4 C19 78.1(5) . . . . ?
C20 P2 C4 C19 -41.7(5) . . . . ?
C19 C4 C16 C40 1.3(9) . . . . ?
P2 C4 C16 C40 179.5(5) . . . . ?
C16 C4 C19 C39 -1.0(9) . . . . ?
P2 C4 C19 C39 -179.2(5) . . . . ?
C21 C1 C20 C18 0.2(8) . . . . ?
C21 C1 C20 P2 -178.4(4) . . . . ?
C32 C18 C20 C1 1.3(8) . . . . ?
C32 C18 C20 P2 179.9(4) . . . . ?
C22 P2 C20 C1 -106.1(4) . . . . ?
C4 P2 C20 C1 132.9(4) . . . . ?
C24 P2 C20 C1 14.6(5) . . . . ?
C22 P2 C20 C18 75.4(4) . . . . ?
C4 P2 C20 C18 -45.7(4) . . . . ?
C24 P2 C20 C18 -164.0(4) . . . . ?
C20 C1 C21 C37 -2.1(8) . . . . ?
C4 P2 C22 C25 95.4(5) . . . . ?
C24 P2 C22 C25 -145.7(5) . . . . ?
C20 P2 C22 C25 -23.6(6) . . . . ?
C4 P2 C22 C38 -84.8(5) . . . . ?
C24 P2 C22 C38 34.1(6) . . . . ?
C20 P2 C22 C38 156.2(5) . . . . ?
C22 P2 C24 C35 49.1(5) . . . . ?
C4 P2 C24 C35 169.3(4) . . . . ?
C20 P2 C24 C35 -73.2(5) . . . . ?
C38 C22 C25 C10 -1.3(9) . . . . ?
P2 C22 C25 C10 178.5(5) . . . . ?
C33 C10 C25 C22 0.0(10) . . . . ?
C20 C18 C32 C37 -1.0(8) . . . . ?
C25 C10 C33 C3 0.9(12) . . . . ?
C38 C3 C33 C10 -0.6(12) . . . . ?
C1 C21 C37 C32 2.4(8) . . . . ?
C18 C32 C37 C21 -0.8(9) . . . . ?
C33 C3 C38 C22 -0.7(11) . . . . ?
C25 C22 C38 C3 1.6(10) . . . . ?
P2 C22 C38 C3 -178.2(5) . . . . ?
C4 C19 C39 C2 -0.4(10) . . . . ?
C40 C2 C39 C19 1.6(11) . . . . ?
C39 C2 C40 C16 -1.3(11) . . . . ?
C4 C16 C40 C2 -0.2(10) . . . . ?
