#------------------------------------------------------------------------------
#$Date: 2021-10-14 01:24:52 +0300 (Thu, 14 Oct 2021) $
#$Revision: 269924 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564906.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_1564906
loop_
_publ_author_name
'Xu, Hui'
'Tian, Yuee'
'Wang, Huiqin'
'Man, Yi'
'Zhang, Jing'
'Zhang, Nan'
'Li, Ying'
'Han, Chunmiao'
_publ_section_title
;
 Weaving host matrixes with intermolecular hydrogen bonds for
 high-efficiency white thermally activated delayed fluorescence
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04188F
_journal_year                    2021
_chemical_formula_moiety         'C60 H46 O4 P4 S, H2 O'
_chemical_formula_sum            'C60 H48 O5 P4 S'
_chemical_formula_weight         1004.92
_chemical_name_common            DPSQPO
_chemical_name_systematic        DPSQPO
_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
_audit_creation_date             2017-10-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-07-30 deposited with the CCDC.	2021-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                100.306(5)
_cell_angle_beta                 97.237(5)
_cell_angle_gamma                97.345(5)
_cell_formula_units_Z            2
_cell_length_a                   9.412(5)
_cell_length_b                   15.749(5)
_cell_length_c                   18.441(5)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.251
_cell_measurement_theta_min      2.394
_cell_volume                     2636.1(18)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17702
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.271
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         8892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0407
_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)+(0.0694P)²+1.1640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7644
_reflns_number_total             8892
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04188f2.cif
_cod_data_source_block           123
_cod_database_code               1564906
_shelx_shelxl_version_number     2016/6
_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   0.949
_shelx_estimated_absorpt_t_min   0.942
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C16(H16), C17(H17), C19(H19), C21(H21), C24(H24),
 C26(H26), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61),
 C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69),
  C70(H70)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
P1 P -0.05531(6) -0.20480(3) 0.15038(3) 0.03634(14) Uani 1 1 d . . . . .
P2 P -0.19491(6) -0.18070(3) 0.43672(3) 0.03704(14) Uani 1 1 d . . . . .
S3 S 0.19080(6) -0.03580(3) 0.21269(3) 0.03898(14) Uani 1 1 d . . . . .
P4 P 0.48531(6) 0.09928(4) 0.21525(3) 0.04029(15) Uani 1 1 d . . . . .
P5 P 0.18307(6) 0.37548(3) 0.27149(3) 0.03995(15) Uani 1 1 d . . . . .
O6 O 0.06663(19) 0.40077(11) 0.31419(10) 0.0557(4) Uani 1 1 d . . . . .
O7 O 0.08180(18) -0.23784(10) 0.13701(9) 0.0525(4) Uani 1 1 d . . . . .
O8 O 0.47716(18) 0.01384(10) 0.16475(10) 0.0533(4) Uani 1 1 d . . . . .
O9 O -0.17972(19) -0.11987(10) 0.50931(8) 0.0537(4) Uani 1 1 d . . . . .
C10 C -0.0398(2) -0.14269(12) 0.24470(11) 0.0332(4) Uani 1 1 d . . . . .
C11 C 0.0704(2) -0.07048(12) 0.27245(11) 0.0337(4) Uani 1 1 d . . . . .
C12 C 0.0106(2) -0.06391(13) 0.39594(11) 0.0386(5) Uani 1 1 d . . . . .
H12 H 0.029120 -0.038412 0.446390 0.046 Uiso 1 1 calc R . . . .
C13 C 0.1858(2) 0.07813(12) 0.22774(11) 0.0323(4) Uani 1 1 d . . . . .
C14 C 0.3040(2) 0.22418(13) 0.23332(13) 0.0406(5) Uani 1 1 d . . . . .
H14 H 0.385349 0.262134 0.229084 0.049 Uiso 1 1 calc R . . . .
C15 C -0.1103(2) -0.27656(14) 0.44456(12) 0.0403(5) Uani 1 1 d . . . . .
C16 C -0.1258(2) -0.17187(13) 0.29435(11) 0.0355(4) Uani 1 1 d . . . . .
H16 H -0.201757 -0.217734 0.276498 0.043 Uiso 1 1 calc R . . . .
C17 C 0.0935(2) -0.03200(13) 0.34743(12) 0.0396(5) Uani 1 1 d . . . . .
H17 H 0.165893 0.015930 0.365267 0.048 Uiso 1 1 calc R . . . .
C18 C -0.1152(2) -0.13760(13) 0.08722(11) 0.0393(5) Uani 1 1 d . . . . .
C19 C 0.0582(2) 0.20096(14) 0.25297(13) 0.0418(5) Uani 1 1 d . . . . .
H19 H -0.026057 0.222430 0.263562 0.050 Uiso 1 1 calc R . . . .
C20 C -0.1008(2) -0.13404(12) 0.36990(11) 0.0346(4) Uani 1 1 d . . . . .
C21 C -0.0911(3) -0.33650(15) 0.38319(14) 0.0515(6) Uani 1 1 d . . . . .
H21 H -0.131597 -0.331377 0.335788 0.062 Uiso 1 1 calc R . . . .
C22 C 0.5911(2) 0.18487(14) 0.18254(14) 0.0447(5) Uani 1 1 d . . . . .
C23 C 0.3107(2) 0.13518(13) 0.22337(11) 0.0351(4) Uani 1 1 d . . . . .
C24 C 0.1654(3) 0.50212(17) 0.18749(17) 0.0643(7) Uani 1 1 d . . . . .
H24 H 0.157509 0.537533 0.232463 0.077 Uiso 1 1 calc R . . . .
C25 C 0.1780(2) 0.41531(14) 0.18548(13) 0.0446(5) Uani 1 1 d . . . . .
C26 C 0.0608(2) 0.11217(14) 0.24099(13) 0.0414(5) Uani 1 1 d . . . . .
H26 H -0.023190 0.074393 0.241831 0.050 Uiso 1 1 calc R . . . .
C27 C -0.2029(3) -0.29355(13) 0.14219(12) 0.0441(5) Uani 1 1 d . . . . .
C28 C -0.3794(2) -0.21631(14) 0.39151(12) 0.0430(5) Uani 1 1 d . . . . .
C29 C 0.1803(2) 0.25825(13) 0.24929(12) 0.0377(5) Uani 1 1 d . . . . .
C30 C -0.0640(3) -0.14542(17) 0.01954(12) 0.0523(6) Uani 1 1 d . . . . .
H30 H 0.003853 -0.182121 0.008969 0.063 Uiso 1 1 calc R . . . .
C31 C 0.3640(3) 0.41420(14) 0.32192(13) 0.0494(6) Uani 1 1 d . . . . .
C32 C 0.5635(2) 0.10342(15) 0.31060(14) 0.0473(5) Uani 1 1 d . . . . .
C33 C -0.4565(3) -0.29389(19) 0.39889(19) 0.0714(8) Uani 1 1 d . . . . .
H33 H -0.410187 -0.332005 0.423176 0.086 Uiso 1 1 calc R . . . .
C34 C -0.0133(3) -0.40367(17) 0.39093(17) 0.0612(7) Uani 1 1 d . . . . .
H34 H -0.001484 -0.443507 0.349191 0.073 Uiso 1 1 calc R . . . .
C35 C -0.2157(3) -0.08198(16) 0.10244(13) 0.0522(6) Uani 1 1 d . . . . .
H35 H -0.249788 -0.075972 0.148004 0.063 Uiso 1 1 calc R . . . .
C36 C 0.6782(3) 0.25635(16) 0.22955(17) 0.0576(6) Uani 1 1 d . . . . .
H36 H 0.683265 0.262686 0.280972 0.069 Uiso 1 1 calc R . . . .
C37 C 0.7030(3) 0.08574(19) 0.32508(18) 0.0678(8) Uani 1 1 d . . . . .
H37 H 0.753462 0.070819 0.285609 0.081 Uiso 1 1 calc R . . . .
C38 C -0.2651(3) -0.03565(18) 0.05012(16) 0.0674(7) Uani 1 1 d . . . . .
H38 H -0.333333 0.000950 0.060172 0.081 Uiso 1 1 calc R . . . .
C39 C -0.0526(3) -0.28628(19) 0.51485(15) 0.0650(7) Uani 1 1 d . . . . .
H39 H -0.065711 -0.247648 0.557047 0.078 Uiso 1 1 calc R . . . .
C40 C -0.1679(4) -0.37154(16) 0.15790(16) 0.0650(7) Uani 1 1 d . . . . .
H40 H -0.071950 -0.376619 0.173450 0.078 Uiso 1 1 calc R . . . .
C41 C -0.3461(3) -0.2872(2) 0.12130(18) 0.0708(8) Uani 1 1 d . . . . .
H41 H -0.371082 -0.234736 0.111365 0.085 Uiso 1 1 calc R . . . .
C42 C 0.4727(3) 0.45623(19) 0.29316(17) 0.0663(7) Uani 1 1 d . . . . .
H42 H 0.453470 0.468810 0.245842 0.080 Uiso 1 1 calc R . . . .
C43 C 0.5836(3) 0.17743(18) 0.10658(17) 0.0659(7) Uani 1 1 d . . . . .
H43 H 0.524143 0.130300 0.074662 0.079 Uiso 1 1 calc R . . . .
C45 C 0.1642(3) 0.5375(2) 0.1238(2) 0.0749(9) Uani 1 1 d . . . . .
H45 H 0.158509 0.596457 0.126350 0.090 Uiso 1 1 calc R . . . .
C46 C 0.6107(3) 0.4805(2) 0.3327(2) 0.0806(9) Uani 1 1 d . . . . .
H46 H 0.683159 0.509367 0.312080 0.097 Uiso 1 1 calc R . . . .
C47 C -0.2135(4) -0.0437(2) -0.01680(16) 0.0738(9) Uani 1 1 d . . . . .
H47 H -0.245990 -0.011849 -0.051748 0.089 Uiso 1 1 calc R . . . .
C48 C 0.7688(4) 0.0898(2) 0.3968(2) 0.0853(10) Uani 1 1 d . . . . .
H48 H 0.864105 0.079673 0.405621 0.102 Uiso 1 1 calc R . . . .
C49 C -0.4500(3) -0.1618(2) 0.35412(19) 0.0753(9) Uani 1 1 d . . . . .
H49 H -0.400069 -0.108720 0.349183 0.090 Uiso 1 1 calc R . . . .
C50 C 0.0464(3) -0.4111(2) 0.4605(2) 0.0755(9) Uani 1 1 d . . . . .
H50 H 0.101685 -0.455038 0.466008 0.091 Uiso 1 1 calc R . . . .
C51 C 0.0257(4) -0.3548(2) 0.5217(2) 0.0882(10) Uani 1 1 d . . . . .
H51 H 0.064027 -0.361963 0.568817 0.106 Uiso 1 1 calc R . . . .
C52 C 0.4902(3) 0.1207(3) 0.36980(17) 0.0884(11) Uani 1 1 d . . . . .
H52 H 0.394750 0.130589 0.361620 0.106 Uiso 1 1 calc R . . . .
C53 C -0.1142(3) -0.0983(2) -0.03236(14) 0.0697(8) Uani 1 1 d . . . . .
H53 H -0.080416 -0.103812 -0.077990 0.084 Uiso 1 1 calc R . . . .
C54 C 0.7576(3) 0.31828(18) 0.1997(2) 0.0743(9) Uani 1 1 d . . . . .
H54 H 0.815689 0.366244 0.231244 0.089 Uiso 1 1 calc R . . . .
C55 C 0.6640(4) 0.2397(2) 0.0771(2) 0.0905(11) Uani 1 1 d . . . . .
H55 H 0.658636 0.234081 0.025717 0.109 Uiso 1 1 calc R . . . .
C56 C -0.6704(4) -0.2622(3) 0.3330(3) 0.1069(14) Uani 1 1 d . . . . .
H56 H -0.768253 -0.277589 0.313565 0.128 Uiso 1 1 calc R . . . .
C57 C 0.7510(4) 0.3092(2) 0.1240(3) 0.0880(11) Uani 1 1 d . . . . .
H57 H 0.805915 0.350502 0.104483 0.106 Uiso 1 1 calc R . . . .
C58 C -0.2775(5) -0.44279(19) 0.1503(2) 0.0926(12) Uani 1 1 d . . . . .
H58 H -0.254089 -0.495550 0.160336 0.111 Uiso 1 1 calc R . . . .
C59 C 0.6405(4) 0.4626(3) 0.4004(2) 0.1083(14) Uani 1 1 d . . . . .
H59 H 0.733118 0.479844 0.427521 0.130 Uiso 1 1 calc R . . . .
C60 C -0.6022(4) -0.3155(3) 0.3705(3) 0.1058(14) Uani 1 1 d . . . . .
H60 H -0.653912 -0.367154 0.377163 0.127 Uiso 1 1 calc R . . . .
C61 C -0.4531(4) -0.3579(3) 0.1149(2) 0.1018(13) Uani 1 1 d . . . . .
H61 H -0.549686 -0.352582 0.101445 0.122 Uiso 1 1 calc R . . . .
C62 C 0.6949(4) 0.1085(3) 0.4548(2) 0.1051(13) Uani 1 1 d . . . . .
H62 H 0.739131 0.110926 0.503314 0.126 Uiso 1 1 calc R . . . .
C63 C 0.1869(5) 0.3648(2) 0.11840(16) 0.0930(12) Uani 1 1 d . . . . .
H63 H 0.195072 0.306040 0.115197 0.112 Uiso 1 1 calc R . . . .
C64 C 0.3955(5) 0.3966(3) 0.3907(2) 0.134(2) Uani 1 1 d . . . . .
H64 H 0.323134 0.369058 0.412280 0.161 Uiso 1 1 calc R . . . .
C65 C 0.1715(4) 0.4855(3) 0.0580(2) 0.0904(11) Uani 1 1 d . . . . .
H65 H 0.167831 0.508392 0.014807 0.108 Uiso 1 1 calc R . . . .
C66 C -0.5953(4) -0.1855(3) 0.3238(2) 0.1033(13) Uani 1 1 d . . . . .
H66 H -0.641675 -0.149394 0.297186 0.124 Uiso 1 1 calc R . . . .
C67 C 0.5568(5) 0.1235(4) 0.4417(2) 0.131(2) Uani 1 1 d . . . . .
H67 H 0.505946 0.135951 0.481465 0.158 Uiso 1 1 calc R . . . .
C68 C -0.4176(5) -0.4355(3) 0.1283(2) 0.1066(13) Uani 1 1 d . . . . .
H68 H -0.489705 -0.483536 0.122352 0.128 Uiso 1 1 calc R . . . .
C69 C 0.5359(6) 0.4196(5) 0.4293(3) 0.184(3) Uani 1 1 d . . . . .
H69 H 0.557692 0.404979 0.475699 0.221 Uiso 1 1 calc R . . . .
C70 C 0.1839(6) 0.4009(3) 0.05481(19) 0.1238(18) Uani 1 1 d . . . . .
H70 H 0.190546 0.365975 0.009398 0.149 Uiso 1 1 calc R . . . .
O1 O 0.3748(3) -0.17447(18) 0.10962(19) 0.1089(9) Uani 1 1 d . . . . .
H1A H 0.404636 -0.155712 0.155881 0.163 Uiso 1 1 d G . . . .
H1B H 0.348949 -0.132920 0.089952 0.163 Uiso 1 1 d G . . . .
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'
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'
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
O7 P1 C10 111.20(9) . . ?
O7 P1 C18 114.21(10) . . ?
O7 P1 C27 111.48(11) . . ?
C18 P1 C10 107.93(9) . . ?
C18 P1 C27 106.26(10) . . ?
C27 P1 C10 105.25(9) . . ?
O9 P2 C15 112.09(10) . . ?
O9 P2 C20 112.69(10) . . ?
O9 P2 C28 114.25(10) . . ?
C20 P2 C15 102.85(10) . . ?
C28 P2 C15 108.37(10) . . ?
C28 P2 C20 105.79(10) . . ?
C13 S3 C11 101.78(9) . . ?
O8 P4 C22 110.87(11) . . ?
O8 P4 C23 114.39(9) . . ?
O8 P4 C32 114.71(11) . . ?
C22 P4 C23 105.35(10) . . ?
C32 P4 C22 107.04(11) . . ?
C32 P4 C23 103.71(10) . . ?
O6 P5 C25 113.02(11) . . ?
O6 P5 C29 113.02(10) . . ?
O6 P5 C31 113.88(12) . . ?
C25 P5 C29 107.84(10) . . ?
C25 P5 C31 105.88(11) . . ?
C31 P5 C29 102.38(10) . . ?
C11 C10 P1 121.13(15) . . ?
C16 C10 P1 120.30(15) . . ?
C16 C10 C11 118.11(18) . . ?
C10 C11 S3 119.62(15) . . ?
C17 C11 S3 120.00(15) . . ?
C17 C11 C10 120.09(18) . . ?
C17 C12 C20 120.42(19) . . ?
C23 C13 S3 119.04(15) . . ?
C26 C13 S3 121.83(15) . . ?
C26 C13 C23 119.08(18) . . ?
C29 C14 C23 122.34(19) . . ?
C21 C15 P2 122.93(16) . . ?
C39 C15 P2 118.20(19) . . ?
C39 C15 C21 118.7(2) . . ?
C20 C16 C10 121.64(19) . . ?
C12 C17 C11 120.76(19) . . ?
C30 C18 P1 118.09(18) . . ?
C30 C18 C35 119.5(2) . . ?
C35 C18 P1 122.34(16) . . ?
C26 C19 C29 120.33(19) . . ?
C12 C20 P2 118.83(15) . . ?
C16 C20 P2 121.90(15) . . ?
C16 C20 C12 118.92(18) . . ?
C34 C21 C15 121.3(2) . . ?
C36 C22 P4 123.7(2) . . ?
C43 C22 P4 117.24(19) . . ?
C43 C22 C36 119.1(2) . . ?
C13 C23 P4 122.83(15) . . ?
C14 C23 P4 118.46(15) . . ?
C14 C23 C13 118.38(18) . . ?
C25 C24 C45 121.3(3) . . ?
C24 C25 P5 118.32(19) . . ?
C63 C25 P5 123.8(2) . . ?
C63 C25 C24 117.9(2) . . ?
C19 C26 C13 121.39(19) . . ?
C40 C27 P1 117.4(2) . . ?
C41 C27 P1 123.67(19) . . ?
C41 C27 C40 118.9(2) . . ?
C33 C28 P2 121.45(19) . . ?
C33 C28 C49 118.6(2) . . ?
C49 C28 P2 119.69(19) . . ?
C14 C29 P5 120.54(15) . . ?
C19 C29 P5 120.91(16) . . ?
C19 C29 C14 118.40(18) . . ?
C18 C30 C53 119.7(3) . . ?
C42 C31 P5 123.8(2) . . ?
C64 C31 P5 118.2(2) . . ?
C64 C31 C42 117.9(3) . . ?
C37 C32 P4 118.9(2) . . ?
C52 C32 P4 123.48(19) . . ?
C52 C32 C37 117.6(3) . . ?
C28 C33 C60 120.4(3) . . ?
C50 C34 C21 119.3(3) . . ?
C38 C35 C18 120.2(2) . . ?
C54 C36 C22 119.9(3) . . ?
C48 C37 C32 121.2(3) . . ?
C47 C38 C35 119.9(3) . . ?
C15 C39 C51 119.2(3) . . ?
C27 C40 C58 119.6(3) . . ?
C27 C41 C61 120.7(3) . . ?
C31 C42 C46 121.4(3) . . ?
C22 C43 C55 120.7(3) . . ?
C65 C45 C24 119.4(3) . . ?
C59 C46 C42 120.1(3) . . ?
C53 C47 C38 120.3(2) . . ?
C62 C48 C37 120.1(3) . . ?
C28 C49 C66 120.3(3) . . ?
C51 C50 C34 120.5(3) . . ?
C50 C51 C39 120.9(3) . . ?
C32 C52 C67 120.7(3) . . ?
C47 C53 C30 120.3(3) . . ?
C57 C54 C36 120.4(3) . . ?
C57 C55 C43 119.7(3) . . ?
C60 C56 C66 119.9(3) . . ?
C55 C57 C54 120.3(3) . . ?
C68 C58 C40 120.4(3) . . ?
C46 C59 C69 119.6(3) . . ?
C56 C60 C33 120.6(3) . . ?
C68 C61 C41 120.2(4) . . ?
C67 C62 C48 119.7(3) . . ?
C25 C63 C70 120.2(3) . . ?
C31 C64 C69 120.1(4) . . ?
C70 C65 C45 120.2(3) . . ?
C56 C66 C49 120.0(3) . . ?
C62 C67 C52 120.6(4) . . ?
C58 C68 C61 120.1(3) . . ?
C59 C69 C64 120.8(4) . . ?
C65 C70 C63 121.0(3) . . ?
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
P1 O7 1.4842(18) . ?
P1 C10 1.815(2) . ?
P1 C18 1.795(2) . ?
P1 C27 1.811(2) . ?
P2 O9 1.4791(16) . ?
P2 C15 1.814(2) . ?
P2 C20 1.810(2) . ?
P2 C28 1.801(2) . ?
S3 C11 1.780(2) . ?
S3 C13 1.773(2) . ?
P4 O8 1.4802(17) . ?
P4 C22 1.809(2) . ?
P4 C23 1.820(2) . ?
P4 C32 1.805(3) . ?
P5 O6 1.4821(18) . ?
P5 C25 1.804(2) . ?
P5 C29 1.814(2) . ?
P5 C31 1.808(3) . ?
C10 C11 1.410(3) . ?
C10 C16 1.395(3) . ?
C11 C17 1.385(3) . ?
C12 C17 1.378(3) . ?
C12 C20 1.391(3) . ?
C13 C23 1.405(3) . ?
C13 C26 1.385(3) . ?
C14 C23 1.391(3) . ?
C14 C29 1.385(3) . ?
C15 C21 1.385(3) . ?
C15 C39 1.383(3) . ?
C16 C20 1.391(3) . ?
C18 C30 1.385(3) . ?
C18 C35 1.390(3) . ?
C19 C26 1.380(3) . ?
C19 C29 1.385(3) . ?
C21 C34 1.379(3) . ?
C22 C36 1.388(3) . ?
C22 C43 1.377(4) . ?
C24 C25 1.382(3) . ?
C24 C45 1.386(4) . ?
C25 C63 1.364(4) . ?
C27 C40 1.381(3) . ?
C27 C41 1.376(4) . ?
C28 C33 1.377(4) . ?
C28 C49 1.378(4) . ?
C30 C53 1.385(4) . ?
C31 C42 1.363(4) . ?
C31 C64 1.351(4) . ?
C32 C37 1.380(3) . ?
C32 C52 1.369(4) . ?
C33 C60 1.381(4) . ?
C34 C50 1.365(4) . ?
C35 C38 1.380(3) . ?
C36 C54 1.386(4) . ?
C37 C48 1.375(4) . ?
C38 C47 1.373(4) . ?
C39 C51 1.397(4) . ?
C40 C58 1.398(5) . ?
C41 C61 1.380(4) . ?
C42 C46 1.378(4) . ?
C43 C55 1.391(4) . ?
C45 C65 1.352(5) . ?
C46 C59 1.332(5) . ?
C47 C53 1.372(5) . ?
C48 C62 1.357(5) . ?
C49 C66 1.387(5) . ?
C50 C51 1.355(5) . ?
C52 C67 1.384(5) . ?
C54 C57 1.370(5) . ?
C55 C57 1.368(5) . ?
C56 C60 1.351(5) . ?
C56 C66 1.367(5) . ?
C58 C68 1.356(6) . ?
C59 C69 1.342(6) . ?
C61 C68 1.363(6) . ?
C62 C67 1.351(5) . ?
C63 C70 1.390(5) . ?
C64 C69 1.390(6) . ?
C65 C70 1.344(5) . ?
