#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:07:43 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287327 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/97/1569727.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_1569727
loop_
_publ_author_name
'Yang, Bo'
'Yan, Suqiong'
'Li, Chengbo'
'Ma, Hui'
'Feng, Fanda'
'Zhang, Yuan'
'Huang, Wei'
_publ_section_title
;
 Mn(iii)-mediated C-P bond activation of diphosphines: toward a highly
 emissive phosphahelicene cation scaffold and modulated circularly
 polarized luminescence.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              10446
_journal_page_last               10457
_journal_paper_doi               10.1039/d3sc03201a
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration S
_chemical_formula_sum            'C58 H44 O2 P2'
_chemical_formula_weight         834.87
_chemical_name_systematic
(6,6'-bis(4-methoxyphenyl)-[1,1'-binaphthalene]-2,2'-diyl)bis(diphenylphosphane)
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                95.700(3)
_cell_angle_beta                 99.414(3)
_cell_angle_gamma                101.148(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2214(9)
_cell_length_b                   13.2109(12)
_cell_length_c                   18.8909(16)
_cell_measurement_reflns_used    9648
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      55.047
_cell_measurement_theta_min      4.583
_cell_volume                     2207.0(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20889
_diffrn_reflns_point_group_measured_fraction_full 0.701
_diffrn_reflns_point_group_measured_fraction_max 0.686
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.050
_exptl_absorpt_coefficient_mu    0.143
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 3179 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         13951
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0461
_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)+(0.0670P)²+0.2138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1313
_reflns_Friedel_coverage         0.394
_reflns_Friedel_fraction_full    0.416
_reflns_Friedel_fraction_max     0.388
_reflns_number_gt                12229
_reflns_number_total             13951
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03201a2.cif
_cod_data_source_block           20220320YB12B3_0m
_cod_depositor_comments
'Adding full bibliography for 1569716--1569732.cif.'
_cod_database_code               1569727
_shelx_shelxl_version_number     2014/7
_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   0.986
_shelx_estimated_absorpt_t_max   0.986
loop_
_space_group_symop_operation_xyz
'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
C1 C 0.8759(4) 0.5473(3) 0.82449(17) 0.0299(7) Uani 1 1 d . . . . .
C2 C 0.9356(4) 0.5068(3) 0.76772(17) 0.0283(7) Uani 1 1 d . . . . .
C3 C 1.0328(4) 0.5750(2) 0.73313(18) 0.0278(7) Uani 1 1 d . . . . .
C4 C 1.1025(4) 0.5383(3) 0.67697(19) 0.0336(8) Uani 1 1 d . . . . .
H4 H 1.0835 0.4657 0.6610 0.040 Uiso 1 1 calc R U . . .
C5 C 1.1962(5) 0.6053(3) 0.6456(2) 0.0368(8) Uani 1 1 d . . . . .
H5 H 1.2443 0.5780 0.6095 0.044 Uiso 1 1 calc R U . . .
C6 C 1.2238(4) 0.7146(3) 0.66524(18) 0.0323(8) Uani 1 1 d . . . . .
C7 C 1.1560(4) 0.7508(3) 0.71925(18) 0.0303(7) Uani 1 1 d . . . . .
H7 H 1.1724 0.8238 0.7329 0.036 Uiso 1 1 calc R U . . .
C8 C 1.0636(4) 0.6843(3) 0.75517(17) 0.0281(7) Uani 1 1 d . . . . .
C9 C 0.9988(4) 0.7231(3) 0.81180(18) 0.0320(8) Uani 1 1 d . . . . .
H9 H 1.0169 0.7960 0.8264 0.038 Uiso 1 1 calc R U . . .
C10 C 0.9104(4) 0.6565(3) 0.84590(18) 0.0314(7) Uani 1 1 d . . . . .
H10 H 0.8707 0.6841 0.8851 0.038 Uiso 1 1 calc R U . . .
C11 C 1.3242(4) 0.7876(3) 0.63056(19) 0.0342(8) Uani 1 1 d . . . . .
C12 C 1.3488(5) 0.7645(3) 0.5610(2) 0.0401(9) Uani 1 1 d . . . . .
H12 H 1.2980 0.6992 0.5339 0.048 Uiso 1 1 calc R U . . .
C13 C 1.4441(5) 0.8325(3) 0.52920(19) 0.0385(9) Uani 1 1 d . . . . .
H13 H 1.4583 0.8139 0.4813 0.046 Uiso 1 1 calc R U . . .
C14 C 1.5191(5) 0.9290(3) 0.56846(19) 0.0363(8) Uani 1 1 d . . . . .
C15 C 1.4929(5) 0.9543(3) 0.6372(2) 0.0411(9) Uani 1 1 d . . . . .
H15 H 1.5403 1.0208 0.6635 0.049 Uiso 1 1 calc R U . . .
C16 C 1.4002(5) 0.8858(3) 0.6683(2) 0.0383(9) Uani 1 1 d . . . . .
H16 H 1.3868 0.9047 0.7162 0.046 Uiso 1 1 calc R U . . .
C17 C 1.6687(5) 0.9709(4) 0.4793(2) 0.0480(10) Uani 1 1 d . . . . .
H17A H 1.5847 0.9540 0.4379 0.072 Uiso 1 1 calc R U . . .
H17B H 1.7114 0.9093 0.4859 0.072 Uiso 1 1 calc R U . . .
H17C H 1.7463 1.0276 0.4701 0.072 Uiso 1 1 calc R U . . .
C18 C 0.8968(4) 0.3922(3) 0.74083(18) 0.0283(7) Uani 1 1 d . . . . .
C19 C 0.7823(4) 0.3516(3) 0.68200(18) 0.0300(7) Uani 1 1 d . . . . .
C20 C 0.7440(4) 0.2421(3) 0.65999(19) 0.0321(7) Uani 1 1 d . . . . .
H20 H 0.6659 0.2141 0.6195 0.039 Uiso 1 1 calc R U . . .
C21 C 0.8173(4) 0.1765(3) 0.69587(19) 0.0312(7) Uani 1 1 d . . . . .
H21 H 0.7877 0.1035 0.6809 0.037 Uiso 1 1 calc R U . . .
C22 C 0.9374(4) 0.2163(2) 0.75534(17) 0.0281(7) Uani 1 1 d . . . . .
C23 C 1.0147(4) 0.1498(3) 0.79347(18) 0.0285(7) Uani 1 1 d . . . . .
H23 H 0.9819 0.0766 0.7803 0.034 Uiso 1 1 calc R U . . .
C24 C 1.1361(4) 0.1876(3) 0.84910(19) 0.0307(7) Uani 1 1 d . . . . .
C25 C 1.1809(5) 0.2975(3) 0.86826(19) 0.0361(8) Uani 1 1 d . . . . .
H25 H 1.2663 0.3257 0.9053 0.043 Uiso 1 1 calc R U . . .
C26 C 1.1042(4) 0.3633(3) 0.83484(19) 0.0342(8) Uani 1 1 d . . . . .
H26 H 1.1352 0.4361 0.8504 0.041 Uiso 1 1 calc R U . . .
C27 C 0.9799(4) 0.3262(3) 0.77766(18) 0.0284(7) Uani 1 1 d . . . . .
C28 C 1.2195(4) 0.1160(3) 0.88583(19) 0.0316(7) Uani 1 1 d . . . . .
C29 C 1.2270(5) 0.0209(3) 0.84851(19) 0.0368(8) Uani 1 1 d . . . . .
H29 H 1.1750 0.0011 0.7999 0.044 Uiso 1 1 calc R U . . .
C30 C 1.3085(5) -0.0445(3) 0.88107(19) 0.0382(9) Uani 1 1 d . . . . .
H30 H 1.3124 -0.1087 0.8547 0.046 Uiso 1 1 calc R U . . .
C31 C 1.3853(4) -0.0171(3) 0.95230(19) 0.0342(8) Uani 1 1 d . . . . .
C32 C 1.3771(5) 0.0748(3) 0.99062(19) 0.0372(8) Uani 1 1 d . . . . .
H32 H 1.4279 0.0937 1.0395 0.045 Uiso 1 1 calc R U . . .
C33 C 1.2937(5) 0.1401(3) 0.95726(19) 0.0353(8) Uani 1 1 d . . . . .
H33 H 1.2875 0.2032 0.9843 0.042 Uiso 1 1 calc R U . . .
C34 C 1.5688(5) -0.0531(4) 1.0450(2) 0.0482(10) Uani 1 1 d . . . . .
H34A H 1.5154 -0.0371 1.0841 0.072 Uiso 1 1 calc R U . . .
H34B H 1.6409 0.0095 1.0398 0.072 Uiso 1 1 calc R U . . .
H34C H 1.6228 -0.1082 1.0567 0.072 Uiso 1 1 calc R U . . .
C35 C 0.8714(5) 0.4583(3) 0.9566(2) 0.0367(8) Uani 1 1 d . . . . .
C36 C 0.8142(6) 0.3874(4) 1.0000(2) 0.0509(11) Uani 1 1 d . . . . .
H36 H 0.7159 0.3452 0.9847 0.061 Uiso 1 1 calc R U . . .
C37 C 0.9006(7) 0.3779(5) 1.0656(3) 0.0683(15) Uani 1 1 d . . . . .
H37 H 0.8610 0.3292 1.0950 0.082 Uiso 1 1 calc R U . . .
C38 C 1.0419(7) 0.4382(5) 1.0880(3) 0.0684(15) Uani 1 1 d . . . . .
H38 H 1.0992 0.4331 1.1336 0.082 Uiso 1 1 calc R U . . .
C39 C 1.1015(7) 0.5066(4) 1.0445(3) 0.0678(15) Uani 1 1 d . . . . .
H39 H 1.2015 0.5464 1.0591 0.081 Uiso 1 1 calc R U . . .
C40 C 1.0153(6) 0.5175(3) 0.9790(3) 0.0529(11) Uani 1 1 d . . . . .
H40 H 1.0559 0.5659 0.9497 0.064 Uiso 1 1 calc R U . . .
C41 C 0.6262(4) 0.5445(3) 0.8931(2) 0.0354(8) Uani 1 1 d . . . . .
C42 C 0.6239(6) 0.5863(4) 0.9627(2) 0.0521(11) Uani 1 1 d . . . . .
H42 H 0.6926 0.5734 1.0023 0.062 Uiso 1 1 calc R U . . .
C43 C 0.5208(8) 0.6474(4) 0.9749(3) 0.0723(17) Uani 1 1 d . . . . .
H43 H 0.5197 0.6758 1.0230 0.087 Uiso 1 1 calc R U . . .
C44 C 0.4220(7) 0.6668(4) 0.9191(3) 0.0671(15) Uani 1 1 d . . . . .
H44 H 0.3526 0.7088 0.9282 0.081 Uiso 1 1 calc R U . . .
C45 C 0.4222(6) 0.6254(4) 0.8488(3) 0.0635(14) Uani 1 1 d . . . . .
H45 H 0.3529 0.6388 0.8096 0.076 Uiso 1 1 calc R U . . .
C46 C 0.5230(5) 0.5650(4) 0.8361(2) 0.0510(11) Uani 1 1 d . . . . .
H46 H 0.5228 0.5365 0.7879 0.061 Uiso 1 1 calc R U . . .
C47 C 0.4886(5) 0.3651(3) 0.6157(2) 0.0363(8) Uani 1 1 d . . . . .
C48 C 0.4257(5) 0.3345(3) 0.6744(2) 0.0440(9) Uani 1 1 d . . . . .
H48 H 0.4876 0.3457 0.7211 0.053 Uiso 1 1 calc R U . . .
C49 C 0.2758(5) 0.2884(3) 0.6663(3) 0.0502(11) Uani 1 1 d . . . . .
H49 H 0.2358 0.2671 0.7070 0.060 Uiso 1 1 calc R U . . .
C50 C 0.1835(6) 0.2730(4) 0.5991(3) 0.0579(13) Uani 1 1 d . . . . .
H50 H 0.0796 0.2421 0.5935 0.070 Uiso 1 1 calc R U . . .
C51 C 0.2431(6) 0.3027(4) 0.5404(3) 0.0577(13) Uani 1 1 d . . . . .
H51 H 0.1799 0.2921 0.4940 0.069 Uiso 1 1 calc R U . . .
C52 C 0.3953(5) 0.3484(4) 0.5481(2) 0.0472(10) Uani 1 1 d . . . . .
H52 H 0.4354 0.3681 0.5070 0.057 Uiso 1 1 calc R U . . .
C53 C 0.7383(4) 0.4309(3) 0.5452(2) 0.0372(8) Uani 1 1 d . . . . .
C54 C 0.7074(7) 0.5060(4) 0.5022(3) 0.0586(13) Uani 1 1 d . . . . .
H54 H 0.6575 0.5573 0.5195 0.070 Uiso 1 1 calc R U . . .
C55 C 0.7472(8) 0.5084(5) 0.4347(3) 0.0745(17) Uani 1 1 d . . . . .
H55 H 0.7226 0.5599 0.4060 0.089 Uiso 1 1 calc R U . . .
C56 C 0.8224(6) 0.4362(4) 0.4092(3) 0.0587(12) Uani 1 1 d . . . . .
H56 H 0.8523 0.4386 0.3635 0.070 Uiso 1 1 calc R U . . .
C57 C 0.8534(6) 0.3608(4) 0.4506(2) 0.0524(11) Uani 1 1 d . . . . .
H57 H 0.9033 0.3098 0.4329 0.063 Uiso 1 1 calc R U . . .
C58 C 0.8129(5) 0.3579(3) 0.5180(2) 0.0465(10) Uani 1 1 d . . . . .
H58 H 0.8364 0.3055 0.5461 0.056 Uiso 1 1 calc R U . . .
C59 C 0.4796(4) 1.0950(3) 0.29158(18) 0.0327(8) Uani 1 1 d . . . . .
C60 C 0.3662(4) 1.0070(3) 0.28063(17) 0.0282(7) Uani 1 1 d . . . . .
C61 C 0.2846(4) 0.9809(3) 0.33723(17) 0.0305(7) Uani 1 1 d . . . . .
C62 C 0.1610(4) 0.8956(3) 0.32743(18) 0.0332(8) Uani 1 1 d . . . . .
H62 H 0.1282 0.8538 0.2815 0.040 Uiso 1 1 calc R U . . .
C63 C 0.0878(5) 0.8722(3) 0.38293(19) 0.0371(8) Uani 1 1 d . . . . .
H63 H 0.0044 0.8149 0.3748 0.045 Uiso 1 1 calc R U . . .
C64 C 0.1337(5) 0.9318(3) 0.45250(19) 0.0354(8) Uani 1 1 d . . . . .
C65 C 0.2531(4) 1.0153(3) 0.46228(19) 0.0350(8) Uani 1 1 d . . . . .
H65 H 0.2852 1.0559 0.5086 0.042 Uiso 1 1 calc R U . . .
C66 C 0.3295(4) 1.0428(3) 0.40599(18) 0.0322(8) Uani 1 1 d . . . . .
C67 C 0.4496(4) 1.1302(3) 0.41669(19) 0.0351(8) Uani 1 1 d . . . . .
H67 H 0.4807 1.1713 0.4629 0.042 Uiso 1 1 calc R U . . .
C68 C 0.5216(5) 1.1563(3) 0.3614(2) 0.0366(8) Uani 1 1 d . . . . .
H68 H 0.6010 1.2163 0.3694 0.044 Uiso 1 1 calc R U . . .
C69 C 0.0529(5) 0.9051(3) 0.51252(19) 0.0373(8) Uani 1 1 d . . . . .
C70 C -0.0296(5) 0.8063(3) 0.5151(2) 0.0461(10) Uani 1 1 d . . . . .
H70 H -0.0336 0.7522 0.4773 0.055 Uiso 1 1 calc R U . . .
C71 C -0.1065(6) 0.7836(4) 0.5708(2) 0.0493(10) Uani 1 1 d . . . . .
H71 H -0.1625 0.7152 0.5708 0.059 Uiso 1 1 calc R U . . .
C72 C -0.1008(6) 0.8615(4) 0.6265(2) 0.0484(11) Uani 1 1 d . . . . .
C73 C -0.0169(6) 0.9591(4) 0.6260(2) 0.0528(12) Uani 1 1 d . . . . .
H73 H -0.0110 1.0122 0.6648 0.063 Uiso 1 1 calc R U . . .
C74 C 0.0591(5) 0.9822(3) 0.5705(2) 0.0450(10) Uani 1 1 d . . . . .
H74 H 0.1160 1.0506 0.5715 0.054 Uiso 1 1 calc R U . . .
C75 C -0.2774(6) 0.7559(5) 0.6808(3) 0.0656(15) Uani 1 1 d . . . . .
H75A H -0.2268 0.6971 0.6797 0.098 Uiso 1 1 calc R U . . .
H75B H -0.3542 0.7470 0.6369 0.098 Uiso 1 1 calc R U . . .
H75C H -0.3251 0.7586 0.7235 0.098 Uiso 1 1 calc R U . . .
C76 C 0.3258(4) 0.9338(3) 0.21048(17) 0.0282(7) Uani 1 1 d . . . . .
C77 C 0.3860(4) 0.8459(3) 0.20357(18) 0.0315(7) Uani 1 1 d . . . . .
C78 C 0.3449(5) 0.7783(3) 0.13677(19) 0.0351(8) Uani 1 1 d . . . . .
H78 H 0.3878 0.7188 0.1315 0.042 Uiso 1 1 calc R U . . .
C79 C 0.2455(5) 0.7968(3) 0.08003(18) 0.0362(8) Uani 1 1 d . . . . .
H79 H 0.2201 0.7501 0.0361 0.043 Uiso 1 1 calc R U . . .
C80 C 0.1801(4) 0.8851(3) 0.08627(18) 0.0304(7) Uani 1 1 d . . . . .
C81 C 0.0768(4) 0.9054(3) 0.02815(18) 0.0329(8) Uani 1 1 d . . . . .
H81 H 0.0522 0.8591 -0.0159 0.039 Uiso 1 1 calc R U . . .
C82 C 0.0102(4) 0.9906(3) 0.03347(19) 0.0346(8) Uani 1 1 d . . . . .
C83 C 0.0507(5) 1.0576(3) 0.1003(2) 0.0380(9) Uani 1 1 d . . . . .
H83 H 0.0052 1.1158 0.1059 0.046 Uiso 1 1 calc R U . . .
C84 C 0.1518(5) 1.0415(3) 0.15650(19) 0.0370(8) Uani 1 1 d . . . . .
H84 H 0.1771 1.0897 0.1997 0.044 Uiso 1 1 calc R U . . .
C85 C 0.2208(4) 0.9545(3) 0.15235(18) 0.0298(7) Uani 1 1 d . . . . .
C86 C -0.0973(4) 1.0115(3) -0.02722(19) 0.0357(8) Uani 1 1 d . . . . .
C87 C -0.1901(5) 0.9302(3) -0.0782(2) 0.0422(9) Uani 1 1 d . . . . .
H87 H -0.1811 0.8605 -0.0742 0.051 Uiso 1 1 calc R U . . .
C88 C -0.2933(5) 0.9493(4) -0.1334(2) 0.0506(11) Uani 1 1 d . . . . .
H88 H -0.3532 0.8931 -0.1676 0.061 Uiso 1 1 calc R U . . .
C89 C -0.3110(5) 1.0504(3) -0.13994(19) 0.0409(9) Uani 1 1 d . . . . .
C90 C -0.2202(5) 1.1320(3) -0.0908(2) 0.0399(9) Uani 1 1 d . . . . .
H90 H -0.2294 1.2016 -0.0951 0.048 Uiso 1 1 calc R U . . .
C91 C -0.1159(5) 1.1114(3) -0.0355(2) 0.0388(8) Uani 1 1 d . . . . .
H91 H -0.0549 1.1680 -0.0021 0.047 Uiso 1 1 calc R U . . .
C92 C -0.4555(6) 1.1610(4) -0.1968(2) 0.0524(11) Uani 1 1 d . . . . .
H92A H -0.3686 1.2126 -0.2034 0.079 Uiso 1 1 calc R U . . .
H92B H -0.4846 1.1814 -0.1507 0.079 Uiso 1 1 calc R U . . .
H92C H -0.5398 1.1572 -0.2367 0.079 Uiso 1 1 calc R U . . .
C93 C 0.7713(4) 1.1715(3) 0.26366(19) 0.0339(8) Uani 1 1 d . . . . .
C94 C 0.8321(5) 1.1066(3) 0.3093(2) 0.0424(9) Uani 1 1 d . . . . .
H94 H 0.7681 1.0471 0.3204 0.051 Uiso 1 1 calc R U . . .
C95 C 0.9836(5) 1.1281(4) 0.3384(2) 0.0480(10) Uani 1 1 d . . . . .
H95 H 1.0228 1.0838 0.3697 0.058 Uiso 1 1 calc R U . . .
C96 C 1.0791(5) 1.2134(4) 0.3224(2) 0.0500(11) Uani 1 1 d . . . . .
H96 H 1.1838 1.2268 0.3417 0.060 Uiso 1 1 calc R U . . .
C97 C 1.0212(5) 1.2790(4) 0.2783(2) 0.0493(10) Uani 1 1 d . . . . .
H97 H 1.0861 1.3384 0.2677 0.059 Uiso 1 1 calc R U . . .
C98 C 0.8677(5) 1.2581(3) 0.2493(2) 0.0423(9) Uani 1 1 d . . . . .
H98 H 0.8288 1.3039 0.2192 0.051 Uiso 1 1 calc R U . . .
C99 C 0.5212(4) 1.2530(3) 0.1979(2) 0.0378(8) Uani 1 1 d . . . . .
C100 C 0.5452(5) 1.2856(3) 0.1315(2) 0.0473(10) Uani 1 1 d . . . . .
H100 H 0.5907 1.2455 0.1005 0.057 Uiso 1 1 calc R U . . .
C101 C 0.5042(6) 1.3745(4) 0.1102(3) 0.0581(13) Uani 1 1 d . . . . .
H101 H 0.5218 1.3957 0.0652 0.070 Uiso 1 1 calc R U . . .
C102 C 0.4369(6) 1.4329(4) 0.1551(3) 0.0622(13) Uani 1 1 d . . . . .
H102 H 0.4073 1.4938 0.1405 0.075 Uiso 1 1 calc R U . . .
C103 C 0.4130(6) 1.4028(4) 0.2203(3) 0.0606(13) Uani 1 1 d . . . . .
H103 H 0.3681 1.4436 0.2511 0.073 Uiso 1 1 calc R U . . .
C104 C 0.4540(6) 1.3129(4) 0.2419(3) 0.0508(11) Uani 1 1 d . . . . .
H104 H 0.4360 1.2925 0.2871 0.061 Uiso 1 1 calc R U . . .
C105 C 0.4003(5) 0.7040(3) 0.30785(19) 0.0362(8) Uani 1 1 d . . . . .
C106 C 0.2520(5) 0.6589(3) 0.2753(2) 0.0450(10) Uani 1 1 d . . . . .
H106 H 0.2081 0.6816 0.2323 0.054 Uiso 1 1 calc R U . . .
C107 C 0.1678(6) 0.5811(4) 0.3050(3) 0.0555(12) Uani 1 1 d . . . . .
H107 H 0.0665 0.5515 0.2825 0.067 Uiso 1 1 calc R U . . .
C108 C 0.2299(6) 0.5465(4) 0.3669(3) 0.0573(12) Uani 1 1 d . . . . .
H108 H 0.1715 0.4935 0.3872 0.069 Uiso 1 1 calc R U . . .
C109 C 0.3757(7) 0.5885(4) 0.3991(2) 0.0562(12) Uani 1 1 d . . . . .
H109 H 0.4192 0.5637 0.4413 0.067 Uiso 1 1 calc R U . . .
C110 C 0.4608(6) 0.6674(3) 0.3703(2) 0.0477(10) Uani 1 1 d . . . . .
H110 H 0.5617 0.6968 0.3935 0.057 Uiso 1 1 calc R U . . .
C111 C 0.6471(5) 0.7638(3) 0.23295(19) 0.0365(8) Uani 1 1 d . . . . .
C112 C 0.6676(5) 0.6626(3) 0.2338(3) 0.0489(10) Uani 1 1 d . . . . .
H112 H 0.6091 0.6157 0.2585 0.059 Uiso 1 1 calc R U . . .
C113 C 0.7766(6) 0.6299(4) 0.1975(3) 0.0607(13) Uani 1 1 d . . . . .
H113 H 0.7914 0.5608 0.1982 0.073 Uiso 1 1 calc R U . . .
C114 C 0.8605(6) 0.6961(4) 0.1617(3) 0.0570(12) Uani 1 1 d . . . . .
H114 H 0.9321 0.6728 0.1368 0.068 Uiso 1 1 calc R U . . .
C115 C 0.8414(5) 0.7979(4) 0.1616(3) 0.0546(12) Uani 1 1 d . . . . .
H115 H 0.9002 0.8445 0.1368 0.065 Uiso 1 1 calc R U . . .
C116 C 0.7372(5) 0.8310(3) 0.1974(2) 0.0439(9) Uani 1 1 d . . . . .
H116 H 0.7263 0.9011 0.1979 0.053 Uiso 1 1 calc R U . . .
O1 O 1.6161(4) 1.0026(2) 0.54300(15) 0.0459(7) Uani 1 1 d . . . . .
O2 O 1.4630(4) -0.0875(2) 0.97872(14) 0.0442(7) Uani 1 1 d . . . . .
O3 O -0.1705(4) 0.8497(3) 0.68432(16) 0.0586(9) Uani 1 1 d . . . . .
O4 O -0.4170(4) 1.0619(2) -0.19626(15) 0.0506(8) Uani 1 1 d . . . . .
P1 P 0.75144(11) 0.46017(7) 0.86894(5) 0.0328(2) Uani 1 1 d . . . . .
P2 P 0.68315(11) 0.43912(7) 0.63400(5) 0.0336(2) Uani 1 1 d . . . . .
P3 P 0.57449(11) 1.12987(7) 0.21733(5) 0.0347(2) Uani 1 1 d . . . . .
P4 P 0.51521(11) 0.81828(7) 0.28011(5) 0.0347(2) Uani 1 1 d . . . . .
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'
P P 0.1023 0.0942 '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'
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
C2 C1 C10 119.0(3) . . ?
C2 C1 P1 119.9(3) . . ?
C10 C1 P1 121.0(3) . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 C18 121.0(3) . . ?
C3 C2 C18 119.1(3) . . ?
C4 C3 C8 117.6(3) . . ?
C4 C3 C2 122.6(3) . . ?
C8 C3 C2 119.8(3) . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 117.3(4) . . ?
C7 C6 C11 120.8(3) . . ?
C5 C6 C11 121.9(3) . . ?
C6 C7 C8 122.8(3) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 C3 119.2(3) . . ?
C9 C8 C3 119.0(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C1 121.9(3) . . ?
C9 C10 H10 119.0 . . ?
C1 C10 H10 119.0 . . ?
C12 C11 C16 116.6(4) . . ?
C12 C11 C6 123.0(3) . . ?
C16 C11 C6 120.3(3) . . ?
C13 C12 C11 122.8(4) . . ?
C13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
O1 C14 C15 116.6(3) . . ?
O1 C14 C13 124.6(3) . . ?
C15 C14 C13 118.8(4) . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C11 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C27 120.9(3) . . ?
C19 C18 C2 120.6(3) . . ?
C27 C18 C2 118.4(3) . . ?
C18 C19 C20 119.1(3) . . ?
C18 C19 P2 119.7(3) . . ?
C20 C19 P2 121.2(3) . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 121.6(3) . . ?
C23 C22 C27 119.3(3) . . ?
C21 C22 C27 119.1(3) . . ?
C24 C23 C22 122.2(3) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 117.5(3) . . ?
C23 C24 C28 121.0(3) . . ?
C25 C24 C28 121.5(3) . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 121.8(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C18 123.7(3) . . ?
C26 C27 C22 117.5(3) . . ?
C18 C27 C22 118.8(3) . . ?
C33 C28 C29 117.3(3) . . ?
C33 C28 C24 122.2(3) . . ?
C29 C28 C24 120.5(3) . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
O2 C31 C32 125.1(3) . . ?
O2 C31 C30 115.3(3) . . ?
C32 C31 C30 119.6(3) . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 122.0(3) . . ?
C28 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 119.0(4) . . ?
C40 C35 P1 124.2(3) . . ?
C36 C35 P1 116.6(3) . . ?
C35 C36 C37 120.2(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.4(5) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.0(5) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 120.0(5) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 120.4(5) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C46 118.4(4) . . ?
C42 C41 P1 124.9(3) . . ?
C46 C41 P1 116.7(3) . . ?
C41 C42 C43 120.0(5) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.8(5) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 120.1(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 119.6(5) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C41 121.1(4) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C52 C47 C48 118.1(4) . . ?
C52 C47 P2 123.6(3) . . ?
C48 C47 P2 117.8(3) . . ?
C49 C48 C47 121.5(4) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C48 C49 C50 120.1(5) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 119.5(5) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C50 C51 C52 120.7(4) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C47 C52 C51 120.2(5) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C58 117.2(4) . . ?
C54 C53 P2 117.0(3) . . ?
C58 C53 P2 125.8(3) . . ?
C55 C54 C53 121.8(5) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C56 C55 C54 120.1(5) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C57 C56 C55 119.1(5) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C56 C57 C58 120.9(4) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C57 C58 C53 121.0(4) . . ?
C57 C58 H58 119.5 . . ?
C53 C58 H58 119.5 . . ?
C60 C59 C68 119.2(3) . . ?
C60 C59 P3 119.4(2) . . ?
C68 C59 P3 121.4(3) . . ?
C59 C60 C61 120.4(3) . . ?
C59 C60 C76 121.9(3) . . ?
C61 C60 C76 117.7(3) . . ?
C62 C61 C66 118.3(3) . . ?
C62 C61 C60 122.8(3) . . ?
C66 C61 C60 119.0(3) . . ?
C63 C62 C61 121.0(3) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C64 121.4(4) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 H63 119.3 . . ?
C65 C64 C63 117.9(4) . . ?
C65 C64 C69 121.4(3) . . ?
C63 C64 C69 120.7(4) . . ?
C64 C65 C66 122.3(3) . . ?
C64 C65 H65 118.9 . . ?
C66 C65 H65 118.9 . . ?
C65 C66 C67 121.4(3) . . ?
C65 C66 C61 119.1(4) . . ?
C67 C66 C61 119.5(3) . . ?
C68 C67 C66 120.6(3) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C67 C68 C59 121.2(4) . . ?
C67 C68 H68 119.4 . . ?
C59 C68 H68 119.4 . . ?
C70 C69 C74 116.9(4) . . ?
C70 C69 C64 123.4(3) . . ?
C74 C69 C64 119.7(4) . . ?
C69 C70 C71 122.4(4) . . ?
C69 C70 H70 118.8 . . ?
C71 C70 H70 118.8 . . ?
C72 C71 C70 119.4(5) . . ?
C72 C71 H71 120.3 . . ?
C70 C71 H71 120.3 . . ?
O3 C72 C73 115.5(4) . . ?
O3 C72 C71 125.4(5) . . ?
C73 C72 C71 119.1(4) . . ?
C72 C73 C74 121.7(4) . . ?
C72 C73 H73 119.2 . . ?
C74 C73 H73 119.2 . . ?
C73 C74 C69 120.4(4) . . ?
C73 C74 H74 119.8 . . ?
C69 C74 H74 119.8 . . ?
O3 C75 H75A 109.5 . . ?
O3 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O3 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C85 120.5(3) . . ?
C77 C76 C60 120.4(3) . . ?
C85 C76 C60 119.0(3) . . ?
C76 C77 C78 118.9(3) . . ?
C76 C77 P4 119.8(2) . . ?
C78 C77 P4 121.3(3) . . ?
C79 C78 C77 121.8(3) . . ?
C79 C78 H78 119.1 . . ?
C77 C78 H78 119.1 . . ?
C78 C79 C80 120.4(3) . . ?
C78 C79 H79 119.8 . . ?
C80 C79 H79 119.8 . . ?
C81 C80 C79 121.2(3) . . ?
C81 C80 C85 120.0(3) . . ?
C79 C80 C85 118.8(3) . . ?
C82 C81 C80 122.1(3) . . ?
C82 C81 H81 119.0 . . ?
C80 C81 H81 119.0 . . ?
C81 C82 C83 116.9(3) . . ?
C81 C82 C86 121.9(3) . . ?
C83 C82 C86 121.2(3) . . ?
C84 C83 C82 122.5(3) . . ?
C84 C83 H83 118.8 . . ?
C82 C83 H83 118.8 . . ?
C83 C84 C85 121.6(3) . . ?
C83 C84 H84 119.2 . . ?
C85 C84 H84 119.2 . . ?
C84 C85 C80 117.0(3) . . ?
C84 C85 C76 123.4(3) . . ?
C80 C85 C76 119.6(3) . . ?
C91 C86 C87 116.7(4) . . ?
C91 C86 C82 121.8(3) . . ?
C87 C86 C82 121.5(4) . . ?
C88 C87 C86 121.5(4) . . ?
C88 C87 H87 119.2 . . ?
C86 C87 H87 119.2 . . ?
C87 C88 C89 120.6(4) . . ?
C87 C88 H88 119.7 . . ?
C89 C88 H88 119.7 . . ?
O4 C89 C90 124.5(4) . . ?
O4 C89 C88 116.4(4) . . ?
C90 C89 C88 119.1(4) . . ?
C91 C90 C89 119.7(4) . . ?
C91 C90 H90 120.2 . . ?
C89 C90 H90 120.2 . . ?
C86 C91 C90 122.5(4) . . ?
C86 C91 H91 118.8 . . ?
C90 C91 H91 118.8 . . ?
O4 C92 H92A 109.5 . . ?
O4 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O4 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C98 C93 C94 118.1(4) . . ?
C98 C93 P3 122.8(3) . . ?
C94 C93 P3 118.7(3) . . ?
C95 C94 C93 120.8(4) . . ?
C95 C94 H94 119.6 . . ?
C93 C94 H94 119.6 . . ?
C94 C95 C96 120.6(4) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 H95 119.7 . . ?
C95 C96 C97 119.5(4) . . ?
C95 C96 H96 120.2 . . ?
C97 C96 H96 120.2 . . ?
C96 C97 C98 120.1(4) . . ?
C96 C97 H97 119.9 . . ?
C98 C97 H97 119.9 . . ?
C93 C98 C97 120.9(4) . . ?
C93 C98 H98 119.6 . . ?
C97 C98 H98 119.6 . . ?
C104 C99 C100 118.0(4) . . ?
C104 C99 P3 125.4(3) . . ?
C100 C99 P3 116.5(3) . . ?
C101 C100 C99 121.3(4) . . ?
C101 C100 H100 119.3 . . ?
C99 C100 H100 119.3 . . ?
C100 C101 C102 119.5(5) . . ?
C100 C101 H101 120.2 . . ?
C102 C101 H101 120.2 . . ?
C103 C102 C101 120.1(5) . . ?
C103 C102 H102 119.9 . . ?
C101 C102 H102 119.9 . . ?
C102 C103 C104 120.5(5) . . ?
C102 C103 H103 119.7 . . ?
C104 C103 H103 119.7 . . ?
C99 C104 C103 120.4(4) . . ?
C99 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
C110 C105 C106 117.8(4) . . ?
C110 C105 P4 117.3(3) . . ?
C106 C105 P4 124.5(3) . . ?
C107 C106 C105 120.7(4) . . ?
C107 C106 H106 119.6 . . ?
C105 C106 H106 119.6 . . ?
C108 C107 C106 120.5(5) . . ?
C108 C107 H107 119.8 . . ?
C106 C107 H107 119.8 . . ?
C109 C108 C107 119.8(5) . . ?
C109 C108 H108 120.1 . . ?
C107 C108 H108 120.1 . . ?
C108 C109 C110 120.3(4) . . ?
C108 C109 H109 119.9 . . ?
C110 C109 H109 119.9 . . ?
C109 C110 C105 121.0(4) . . ?
C109 C110 H110 119.5 . . ?
C105 C110 H110 119.5 . . ?
C112 C111 C116 118.7(4) . . ?
C112 C111 P4 124.1(3) . . ?
C116 C111 P4 117.1(3) . . ?
C111 C112 C113 119.2(5) . . ?
C111 C112 H112 120.4 . . ?
C113 C112 H112 120.4 . . ?
C114 C113 C112 120.9(4) . . ?
C114 C113 H113 119.5 . . ?
C112 C113 H113 119.5 . . ?
C113 C114 C115 119.9(4) . . ?
C113 C114 H114 120.1 . . ?
C115 C114 H114 120.1 . . ?
C116 C115 C114 119.8(5) . . ?
C116 C115 H115 120.1 . . ?
C114 C115 H115 120.1 . . ?
C115 C116 C111 121.4(4) . . ?
C115 C116 H116 119.3 . . ?
C111 C116 H116 119.3 . . ?
C14 O1 C17 117.4(3) . . ?
C31 O2 C34 116.9(3) . . ?
C72 O3 C75 116.9(4) . . ?
C89 O4 C92 117.3(3) . . ?
C1 P1 C41 100.66(17) . . ?
C1 P1 C35 102.70(18) . . ?
C41 P1 C35 102.79(17) . . ?
C19 P2 C47 101.83(17) . . ?
C19 P2 C53 103.92(16) . . ?
C47 P2 C53 103.76(17) . . ?
C59 P3 C93 101.87(17) . . ?
C59 P3 C99 103.55(17) . . ?
C93 P3 C99 103.35(17) . . ?
C77 P4 C111 100.85(16) . . ?
C77 P4 C105 102.02(18) . . ?
C111 P4 C105 104.00(17) . . ?
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
C1 C2 1.390(5) . ?
C1 C10 1.418(5) . ?
C1 P1 1.828(4) . ?
C2 C3 1.427(5) . ?
C2 C18 1.502(4) . ?
C3 C4 1.419(5) . ?
C3 C8 1.423(4) . ?
C4 C5 1.364(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(5) . ?
C6 C11 1.482(5) . ?
C7 C8 1.406(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(5) . ?
C9 C10 1.364(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.385(5) . ?
C11 C16 1.408(5) . ?
C12 C13 1.383(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(5) . ?
C13 H13 0.9500 . ?
C14 O1 1.370(5) . ?
C14 C15 1.380(5) . ?
C15 C16 1.366(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O1 1.425(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.385(5) . ?
C18 C27 1.426(5) . ?
C19 C20 1.423(5) . ?
C19 P2 1.827(4) . ?
C20 C21 1.364(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.419(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.413(5) . ?
C22 C27 1.430(4) . ?
C23 C24 1.379(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.424(5) . ?
C24 C28 1.485(5) . ?
C25 C26 1.361(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.412(5) . ?
C26 H26 0.9500 . ?
C28 C33 1.385(5) . ?
C28 C29 1.397(5) . ?
C29 C30 1.377(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(5) . ?
C30 H30 0.9500 . ?
C31 O2 1.364(4) . ?
C31 C32 1.372(5) . ?
C32 C33 1.393(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 O2 1.430(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.379(6) . ?
C35 C36 1.390(6) . ?
C35 P1 1.839(4) . ?
C36 C37 1.390(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.365(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.380(5) . ?
C41 C46 1.399(6) . ?
C41 P1 1.831(4) . ?
C42 C43 1.393(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.355(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.371(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.389(5) . ?
C47 C48 1.393(6) . ?
C47 P2 1.829(4) . ?
C48 C49 1.375(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.394(7) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.387(6) . ?
C53 C58 1.392(5) . ?
C53 P2 1.830(4) . ?
C54 C55 1.384(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.378(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.371(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.378(5) . ?
C59 C68 1.429(5) . ?
C59 P3 1.822(4) . ?
C60 C61 1.437(5) . ?
C60 C76 1.508(4) . ?
C61 C62 1.413(5) . ?
C61 C66 1.418(4) . ?
C62 C63 1.366(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.418(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.373(6) . ?
C64 C69 1.490(5) . ?
C65 C66 1.408(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.410(6) . ?
C67 C68 1.365(6) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.388(6) . ?
C69 C74 1.405(5) . ?
C70 C71 1.388(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.383(6) . ?
C71 H71 0.9500 . ?
C72 O3 1.362(5) . ?
C72 C73 1.372(7) . ?
C73 C74 1.380(6) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 O3 1.415(7) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.385(5) . ?
C76 C85 1.425(5) . ?
C77 C78 1.422(4) . ?
C77 P4 1.831(4) . ?
C78 C79 1.366(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.418(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.414(5) . ?
C80 C85 1.423(4) . ?
C81 C82 1.385(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.419(5) . ?
C82 C86 1.473(5) . ?
C83 C84 1.356(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.419(5) . ?
C84 H84 0.9500 . ?
C86 C91 1.384(5) . ?
C86 C87 1.408(5) . ?
C87 C88 1.371(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.392(6) . ?
C88 H88 0.9500 . ?
C89 O4 1.364(5) . ?
C89 C90 1.386(6) . ?
C90 C91 1.385(6) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C92 O4 1.421(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C98 1.386(6) . ?
C93 C94 1.404(5) . ?
C93 P3 1.833(4) . ?
C94 C95 1.378(6) . ?
C94 H94 0.9500 . ?
C95 C96 1.381(7) . ?
C95 H95 0.9500 . ?
C96 C97 1.381(7) . ?
C96 H96 0.9500 . ?
C97 C98 1.395(6) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C104 1.389(6) . ?
C99 C100 1.403(6) . ?
C99 P3 1.841(4) . ?
C100 C101 1.379(6) . ?
C100 H100 0.9500 . ?
C101 C102 1.387(8) . ?
C101 H101 0.9500 . ?
C102 C103 1.371(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.392(6) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 C110 1.392(5) . ?
C105 C106 1.393(6) . ?
C105 P4 1.843(4) . ?
C106 C107 1.386(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.375(7) . ?
C107 H107 0.9500 . ?
C108 C109 1.364(8) . ?
C108 H108 0.9500 . ?
C109 C110 1.392(7) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 C112 1.388(6) . ?
C111 C116 1.395(6) . ?
C111 P4 1.832(4) . ?
C112 C113 1.415(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.359(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.390(7) . ?
C114 H114 0.9500 . ?
C115 C116 1.374(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
