#------------------------------------------------------------------------------
#$Date: 2023-04-13 15:19:33 +0300 (Thu, 13 Apr 2023) $
#$Revision: 282621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131043.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_7131043
loop_
_publ_author_name
'Litle, Elishua D.'
'Gabbaï, François P.'
_publ_section_title
;
 A cationic gold-fluorenyl complex with a dative Au → C+ bond:
 synthesis, structure, and carbophilic reactivity
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              603
_journal_page_last               606
_journal_paper_doi               10.1039/D2CC05436A
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C31 H23 O P'
_chemical_formula_sum            'C31 H23 O P'
_chemical_formula_weight         442.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-11-11
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-12 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.564(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.6183(12)
_cell_length_b                   9.5520(10)
_cell_length_c                   45.308(5)
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      27.543
_cell_measurement_theta_min      2.179
_cell_volume                     4593.7(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            102410
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         1.799
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0879 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.9398.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.259
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         10562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0432
_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)+(0.0459P)²+2.2178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8526
_reflns_number_total             10562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05436a2.cif
_cod_data_source_block           eli93_4_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7131043--7131047.cif.'
_cod_database_code               7131043
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.956
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C47(H47), C48(H48),
  C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C58(H58), C59(H59), C60(H60), C61(H61), C62(H62)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
P1 P 0.67338(4) 0.29022(4) 0.31502(2) 0.01612(9) Uani 1 1 d . . . . .
P2 P 0.11746(4) 0.68296(4) 0.41002(2) 0.01601(9) Uani 1 1 d . . . . .
O1 O 0.33702(11) 0.49494(13) 0.36198(3) 0.0229(3) Uani 1 1 d . . . . .
H1 H 0.308(2) 0.570(3) 0.3548(5) 0.051(7) Uiso 1 1 d . . . . .
O2 O 0.04892(10) 0.60560(13) 0.46380(3) 0.0226(3) Uani 1 1 d . . . . .
H2A H 0.050(3) 0.517(3) 0.4661(6) 0.081(10) Uiso 1 1 d . . . . .
C1 C 0.61900(15) 0.60313(16) 0.37284(4) 0.0205(3) Uani 1 1 d . . . . .
H1A H 0.6044 0.5616 0.3915 0.025 Uiso 1 1 calc R U . . .
C2 C 0.71156(16) 0.70527(17) 0.36987(4) 0.0247(4) Uani 1 1 d . . . . .
H2 H 0.7613 0.7333 0.3866 0.030 Uiso 1 1 calc R U . . .
C3 C 0.73128(16) 0.76640(17) 0.34248(4) 0.0245(4) Uani 1 1 d . . . . .
H3 H 0.7958 0.8345 0.3407 0.029 Uiso 1 1 calc R U . . .
C4 C 0.65818(15) 0.72952(17) 0.31774(4) 0.0220(3) Uani 1 1 d . . . . .
H4 H 0.6704 0.7738 0.2993 0.026 Uiso 1 1 calc R U . . .
C5 C 0.33115(16) 0.36719(19) 0.29759(4) 0.0259(4) Uani 1 1 d . . . . .
H5 H 0.2854 0.2967 0.3075 0.031 Uiso 1 1 calc R U . . .
C6 C 0.31556(19) 0.3870(2) 0.26731(4) 0.0358(5) Uani 1 1 d . . . . .
H6 H 0.2593 0.3286 0.2563 0.043 Uiso 1 1 calc R U . . .
C7 C 0.38154(19) 0.4916(2) 0.25302(4) 0.0353(4) Uani 1 1 d . . . . .
H7 H 0.3693 0.5038 0.2323 0.042 Uiso 1 1 calc R U . . .
C8 C 0.46492(16) 0.57838(19) 0.26844(4) 0.0262(4) Uani 1 1 d . . . . .
H8 H 0.5094 0.6499 0.2585 0.031 Uiso 1 1 calc R U . . .
C9 C 0.44580(14) 0.45222(16) 0.34593(3) 0.0170(3) Uani 1 1 d . . . . .
C10 C 0.54889(14) 0.56348(16) 0.34809(3) 0.0170(3) Uani 1 1 d . . . . .
C11 C 0.56674(14) 0.62644(16) 0.32062(3) 0.0180(3) Uani 1 1 d . . . . .
C12 C 0.41494(14) 0.45272(17) 0.31288(3) 0.0183(3) Uani 1 1 d . . . . .
C13 C 0.48196(14) 0.55847(16) 0.29871(4) 0.0192(3) Uani 1 1 d . . . . .
C14 C 0.48465(14) 0.30986(16) 0.35851(3) 0.0154(3) Uani 1 1 d . . . . .
C15 C 0.58243(14) 0.22955(16) 0.34682(3) 0.0161(3) Uani 1 1 d . . . . .
C16 C 0.61019(15) 0.09962(16) 0.35946(4) 0.0196(3) Uani 1 1 d . . . . .
H16 H 0.6763 0.0451 0.3517 0.023 Uiso 1 1 calc R U . . .
C17 C 0.54420(15) 0.04742(17) 0.38312(4) 0.0201(3) Uani 1 1 d . . . . .
H17 H 0.5638 -0.0421 0.3911 0.024 Uiso 1 1 calc R U . . .
C18 C 0.44959(15) 0.12777(17) 0.39481(4) 0.0215(3) Uani 1 1 d . . . . .
H18 H 0.4045 0.0942 0.4112 0.026 Uiso 1 1 calc R U . . .
C19 C 0.42040(15) 0.25726(17) 0.38267(3) 0.0200(3) Uani 1 1 d . . . . .
H19 H 0.3553 0.3116 0.3909 0.024 Uiso 1 1 calc R U . . .
C20 C 0.83329(14) 0.23996(16) 0.32759(3) 0.0183(3) Uani 1 1 d . . . . .
C21 C 0.89527(16) 0.33538(18) 0.34641(4) 0.0263(4) Uani 1 1 d . . . . .
H21 H 0.8535 0.4190 0.3519 0.032 Uiso 1 1 calc R U . . .
C22 C 1.01670(17) 0.31008(19) 0.35727(4) 0.0308(4) Uani 1 1 d . . . . .
H22 H 1.0569 0.3753 0.3703 0.037 Uiso 1 1 calc R U . . .
C23 C 1.07905(16) 0.18923(19) 0.34908(4) 0.0291(4) Uani 1 1 d . . . . .
H23 H 1.1623 0.1716 0.3563 0.035 Uiso 1 1 calc R U . . .
C24 C 1.01974(16) 0.09455(19) 0.33032(4) 0.0265(4) Uani 1 1 d . . . . .
H24 H 1.0628 0.0120 0.3247 0.032 Uiso 1 1 calc R U . . .
C25 C 0.89733(15) 0.11880(17) 0.31953(4) 0.0216(3) Uani 1 1 d . . . . .
H25 H 0.8575 0.0528 0.3067 0.026 Uiso 1 1 calc R U . . .
C26 C 0.63114(14) 0.15728(16) 0.28731(3) 0.0180(3) Uani 1 1 d . . . . .
C27 C 0.52601(16) 0.07160(19) 0.28921(4) 0.0264(4) Uani 1 1 d . . . . .
H27 H 0.4770 0.0747 0.3064 0.032 Uiso 1 1 calc R U . . .
C28 C 0.49141(18) -0.0187(2) 0.26633(4) 0.0321(4) Uani 1 1 d . . . . .
H28 H 0.4187 -0.0758 0.2680 0.039 Uiso 1 1 calc R U . . .
C29 C 0.56149(17) -0.02606(18) 0.24122(4) 0.0278(4) Uani 1 1 d . . . . .
H29 H 0.5379 -0.0884 0.2257 0.033 Uiso 1 1 calc R U . . .
C30 C 0.66618(18) 0.0581(2) 0.23892(4) 0.0321(4) Uani 1 1 d . . . . .
H30 H 0.7159 0.0527 0.2218 0.038 Uiso 1 1 calc R U . . .
C31 C 0.69950(17) 0.15078(19) 0.26136(4) 0.0279(4) Uani 1 1 d . . . . .
H31 H 0.7699 0.2108 0.2591 0.034 Uiso 1 1 calc R U . . .
C32 C -0.04502(16) 0.77612(18) 0.51584(4) 0.0246(4) Uani 1 1 d . . . . .
H32 H 0.0281 0.8249 0.5099 0.029 Uiso 1 1 calc R U . . .
C33 C -0.08875(18) 0.78912(19) 0.54441(4) 0.0301(4) Uani 1 1 d . . . . .
H33 H -0.0444 0.8464 0.5583 0.036 Uiso 1 1 calc R U . . .
C34 C -0.19631(18) 0.7191(2) 0.55265(4) 0.0317(4) Uani 1 1 d . . . . .
H34 H -0.2257 0.7309 0.5721 0.038 Uiso 1 1 calc R U . . .
C35 C -0.26257(17) 0.63188(19) 0.53317(4) 0.0268(4) Uani 1 1 d . . . . .
H35 H -0.3363 0.5842 0.5391 0.032 Uiso 1 1 calc R U . . .
C36 C -0.18858(16) 0.46351(17) 0.43142(4) 0.0237(4) Uani 1 1 d . . . . .
H36 H -0.1328 0.4762 0.4156 0.028 Uiso 1 1 calc R U . . .
C37 C -0.28521(18) 0.36460(18) 0.42948(4) 0.0283(4) Uani 1 1 d . . . . .
H37 H -0.2958 0.3098 0.4121 0.034 Uiso 1 1 calc R U . . .
C38 C -0.36602(17) 0.34553(18) 0.45272(4) 0.0307(4) Uani 1 1 d . . . . .
H38 H -0.4314 0.2779 0.4510 0.037 Uiso 1 1 calc R U . . .
C39 C -0.35255(16) 0.42399(18) 0.47841(4) 0.0270(4) Uani 1 1 d . . . . .
H39 H -0.4074 0.4098 0.4944 0.032 Uiso 1 1 calc R U . . .
C40 C -0.07762(14) 0.65504(16) 0.46457(3) 0.0170(3) Uani 1 1 d . . . . .
C41 C -0.11066(14) 0.69043(16) 0.49629(3) 0.0184(3) Uani 1 1 d . . . . .
C42 C -0.21751(14) 0.61661(17) 0.50480(4) 0.0193(3) Uani 1 1 d . . . . .
C43 C -0.17576(14) 0.54269(16) 0.45688(3) 0.0179(3) Uani 1 1 d . . . . .
C44 C -0.25752(14) 0.52355(16) 0.48039(4) 0.0197(3) Uani 1 1 d . . . . .
C45 C -0.08950(14) 0.78127(16) 0.44387(3) 0.0159(3) Uani 1 1 d . . . . .
C46 C -0.01083(14) 0.80421(16) 0.41978(3) 0.0154(3) Uani 1 1 d . . . . .
C47 C -0.03358(14) 0.92289(16) 0.40225(3) 0.0179(3) Uani 1 1 d . . . . .
H47 H 0.0195 0.9406 0.3861 0.021 Uiso 1 1 calc R U . . .
C48 C -0.13096(15) 1.01550(17) 0.40765(4) 0.0201(3) Uani 1 1 d . . . . .
H48 H -0.1447 1.0944 0.3952 0.024 Uiso 1 1 calc R U . . .
C49 C -0.20792(15) 0.99192(17) 0.43130(4) 0.0216(3) Uani 1 1 d . . . . .
H49 H -0.2749 1.0545 0.4353 0.026 Uiso 1 1 calc R U . . .
C50 C -0.18637(14) 0.87619(17) 0.44911(4) 0.0194(3) Uani 1 1 d . . . . .
H50 H -0.2391 0.8609 0.4654 0.023 Uiso 1 1 calc R U . . .
C51 C 0.15502(14) 0.74471(16) 0.37270(3) 0.0175(3) Uani 1 1 d . . . . .
C52 C 0.08217(16) 0.68883(17) 0.34930(4) 0.0227(3) Uani 1 1 d . . . . .
H52 H 0.0087 0.6363 0.3534 0.027 Uiso 1 1 calc R U . . .
C53 C 0.11552(19) 0.70896(19) 0.32022(4) 0.0311(4) Uani 1 1 d . . . . .
H53 H 0.0644 0.6719 0.3046 0.037 Uiso 1 1 calc R U . . .
C54 C 0.22361(19) 0.7834(2) 0.31415(4) 0.0336(5) Uani 1 1 d . . . . .
H54 H 0.2491 0.7933 0.2943 0.040 Uiso 1 1 calc R U . . .
C55 C 0.29442(17) 0.8430(2) 0.33677(4) 0.0307(4) Uani 1 1 d . . . . .
H55 H 0.3670 0.8966 0.3324 0.037 Uiso 1 1 calc R U . . .
C56 C 0.26001(15) 0.82502(17) 0.36591(4) 0.0220(3) Uani 1 1 d . . . . .
H56 H 0.3085 0.8679 0.3813 0.026 Uiso 1 1 calc R U . . .
C57 C 0.25151(14) 0.75430(17) 0.43178(3) 0.0184(3) Uani 1 1 d . . . . .
C58 C 0.36908(15) 0.69079(18) 0.42892(4) 0.0223(3) Uani 1 1 d . . . . .
H58 H 0.3775 0.6135 0.4159 0.027 Uiso 1 1 calc R U . . .
C59 C 0.47402(16) 0.7396(2) 0.44489(4) 0.0284(4) Uani 1 1 d . . . . .
H59 H 0.5538 0.6965 0.4425 0.034 Uiso 1 1 calc R U . . .
C60 C 0.46211(17) 0.8502(2) 0.46408(4) 0.0324(4) Uani 1 1 d . . . . .
H60 H 0.5336 0.8830 0.4751 0.039 Uiso 1 1 calc R U . . .
C61 C 0.34596(17) 0.9140(2) 0.46740(4) 0.0322(4) Uani 1 1 d . . . . .
H61 H 0.3378 0.9902 0.4807 0.039 Uiso 1 1 calc R U . . .
C62 C 0.24164(16) 0.86606(19) 0.45125(4) 0.0247(4) Uani 1 1 d . . . . .
H62 H 0.1624 0.9103 0.4535 0.030 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'
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'
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
C20 P1 C15 100.04(7) . . ?
C26 P1 C15 101.15(7) . . ?
C26 P1 C20 103.75(7) . . ?
C51 P2 C46 101.41(7) . . ?
C57 P2 C46 101.77(7) . . ?
C57 P2 C51 100.91(7) . . ?
C9 O1 H1 109.4(16) . . ?
C40 O2 H2A 110(2) . . ?
C2 C1 H1A 120.7 . . ?
C10 C1 H1A 120.7 . . ?
C10 C1 C2 118.62(15) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.21(16) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.18(16) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C11 118.63(15) . . ?
C11 C4 H4 120.7 . . ?
C6 C5 H5 120.9 . . ?
C12 C5 H5 120.9 . . ?
C12 C5 C6 118.19(16) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.64(18) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.17(17) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C13 118.59(16) . . ?
C13 C8 H8 120.7 . . ?
O1 C9 C10 110.72(12) . . ?
O1 C9 C12 109.95(12) . . ?
O1 C9 C14 106.03(12) . . ?
C12 C9 C10 101.26(12) . . ?
C12 C9 C14 114.71(13) . . ?
C14 C9 C10 114.21(12) . . ?
C1 C10 C9 127.74(14) . . ?
C1 C10 C11 121.38(15) . . ?
C11 C10 C9 110.88(13) . . ?
C4 C11 C10 119.94(15) . . ?
C4 C11 C13 131.62(15) . . ?
C10 C11 C13 108.35(14) . . ?
C5 C12 C9 127.56(15) . . ?
C5 C12 C13 121.67(15) . . ?
C13 C12 C9 110.74(14) . . ?
C8 C13 C11 131.67(15) . . ?
C8 C13 C12 119.74(15) . . ?
C12 C13 C11 108.52(14) . . ?
C15 C14 C9 122.70(13) . . ?
C19 C14 C9 118.64(13) . . ?
C19 C14 C15 118.67(14) . . ?
C14 C15 P1 121.94(11) . . ?
C16 C15 P1 119.32(11) . . ?
C16 C15 C14 118.73(14) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.06(15) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 118.95(15) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.06(15) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.52(15) . . ?
C18 C19 H19 119.2 . . ?
C21 C20 P1 115.67(12) . . ?
C25 C20 P1 125.97(13) . . ?
C25 C20 C21 118.34(15) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.27(16) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.71(17) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.80(16) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.77(16) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.11(16) . . ?
C24 C25 H25 119.9 . . ?
C27 C26 P1 123.21(12) . . ?
C27 C26 C31 117.53(15) . . ?
C31 C26 P1 118.90(12) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.04(16) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.65(17) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.18(17) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.46(16) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.09(16) . . ?
C30 C31 H31 119.5 . . ?
C33 C32 H32 120.9 . . ?
C41 C32 H32 120.9 . . ?
C41 C32 C33 118.28(16) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.43(17) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.69(16) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 121.0 . . ?
C34 C35 C42 117.92(16) . . ?
C42 C35 H35 121.0 . . ?
C37 C36 H36 120.7 . . ?
C43 C36 H36 120.7 . . ?
C43 C36 C37 118.56(16) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.64(17) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.89(17) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.6 . . ?
C44 C39 C38 118.82(16) . . ?
C44 C39 H39 120.6 . . ?
O2 C40 C41 109.72(12) . . ?
O2 C40 C43 113.50(13) . . ?
O2 C40 C45 107.93(12) . . ?
C41 C40 C43 101.38(12) . . ?
C41 C40 C45 112.66(13) . . ?
C43 C40 C45 111.64(12) . . ?
C32 C41 C40 127.60(14) . . ?
C32 C41 C42 121.42(15) . . ?
C42 C41 C40 110.89(14) . . ?
C35 C42 C41 120.23(16) . . ?
C35 C42 C44 131.13(15) . . ?
C41 C42 C44 108.48(14) . . ?
C36 C43 C40 128.67(14) . . ?
C36 C43 C44 120.84(15) . . ?
C44 C43 C40 110.48(14) . . ?
C39 C44 C42 131.03(15) . . ?
C39 C44 C43 120.26(16) . . ?
C43 C44 C42 108.63(14) . . ?
C46 C45 C40 123.80(13) . . ?
C50 C45 C40 117.13(13) . . ?
C50 C45 C46 119.05(14) . . ?
C45 C46 P2 122.90(11) . . ?
C47 C46 P2 119.18(11) . . ?
C47 C46 C45 117.90(13) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 C46 122.26(14) . . ?
C48 C47 H47 118.9 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.43(15) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.34(14) . . ?
C50 C49 H49 120.3 . . ?
C45 C50 H50 119.0 . . ?
C49 C50 C45 122.02(15) . . ?
C49 C50 H50 119.0 . . ?
C52 C51 P2 116.30(12) . . ?
C56 C51 P2 124.91(13) . . ?
C56 C51 C52 118.09(15) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.06(16) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.65(18) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.21(17) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.21(17) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.66(17) . . ?
C55 C56 H56 119.7 . . ?
C58 C57 P2 118.01(12) . . ?
C62 C57 P2 123.61(12) . . ?
C62 C57 C58 118.37(15) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.74(16) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 119.93(16) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.19(17) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.80(17) . . ?
C62 C61 H61 120.1 . . ?
C57 C62 H62 119.5 . . ?
C61 C62 C57 120.97(16) . . ?
C61 C62 H62 119.5 . . ?
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 C15 1.8492(15) . ?
P1 C20 1.8398(16) . ?
P1 C26 1.8330(16) . ?
P2 C46 1.8507(15) . ?
P2 C51 1.8448(16) . ?
P2 C57 1.8401(16) . ?
O1 H1 0.84(2) . ?
O1 C9 1.4405(17) . ?
O2 H2A 0.86(3) . ?
O2 C40 1.4255(18) . ?
C1 H1A 0.9500 . ?
C1 C2 1.394(2) . ?
C1 C10 1.382(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(2) . ?
C4 H4 0.9500 . ?
C4 C11 1.391(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C5 C12 1.380(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C13 1.392(2) . ?
C9 C10 1.527(2) . ?
C9 C12 1.524(2) . ?
C9 C14 1.527(2) . ?
C10 C11 1.400(2) . ?
C11 C13 1.473(2) . ?
C12 C13 1.401(2) . ?
C14 C15 1.406(2) . ?
C14 C19 1.399(2) . ?
C15 C16 1.395(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(2) . ?
C20 C25 1.396(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(2) . ?
C26 C31 1.400(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.393(2) . ?
C32 C41 1.381(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(3) . ?
C35 H35 0.9500 . ?
C35 C42 1.392(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(2) . ?
C36 C43 1.383(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(3) . ?
C39 H39 0.9500 . ?
C39 C44 1.388(2) . ?
C40 C41 1.527(2) . ?
C40 C43 1.529(2) . ?
C40 C45 1.531(2) . ?
C41 C42 1.399(2) . ?
C42 C44 1.473(2) . ?
C43 C44 1.404(2) . ?
C45 C46 1.410(2) . ?
C45 C50 1.396(2) . ?
C46 C47 1.401(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.401(2) . ?
C51 C56 1.395(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.378(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.390(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.397(2) . ?
C57 C62 1.391(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.392(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.377(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.388(2) . ?
C62 H62 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C15 C16 C17 -179.13(13) . . . . ?
P1 C20 C21 C22 -179.57(14) . . . . ?
P1 C20 C25 C24 178.87(13) . . . . ?
P1 C26 C27 C28 174.01(14) . . . . ?
P1 C26 C31 C30 -175.85(15) . . . . ?
P2 C46 C47 C48 177.65(12) . . . . ?
P2 C51 C52 C53 -168.92(13) . . . . ?
P2 C51 C56 C55 166.96(13) . . . . ?
P2 C57 C58 C59 -179.73(13) . . . . ?
P2 C57 C62 C61 179.04(14) . . . . ?
O1 C9 C10 C1 67.6(2) . . . . ?
O1 C9 C10 C11 -112.25(14) . . . . ?
O1 C9 C12 C5 -66.1(2) . . . . ?
O1 C9 C12 C13 112.08(14) . . . . ?
O1 C9 C14 C15 175.19(14) . . . . ?
O1 C9 C14 C19 -4.88(19) . . . . ?
O2 C40 C41 C32 52.6(2) . . . . ?
O2 C40 C41 C42 -123.99(14) . . . . ?
O2 C40 C43 C36 -58.0(2) . . . . ?
O2 C40 C43 C44 120.70(14) . . . . ?
O2 C40 C45 C46 24.8(2) . . . . ?
O2 C40 C45 C50 -156.76(14) . . . . ?
C1 C2 C3 C4 1.3(2) . . . . ?
C1 C10 C11 C4 1.1(2) . . . . ?
C1 C10 C11 C13 177.98(14) . . . . ?
C2 C1 C10 C9 178.35(14) . . . . ?
C2 C1 C10 C11 -1.9(2) . . . . ?
C2 C3 C4 C11 -2.0(2) . . . . ?
C3 C4 C11 C10 0.8(2) . . . . ?
C3 C4 C11 C13 -175.20(15) . . . . ?
C4 C11 C13 C8 -1.7(3) . . . . ?
C4 C11 C13 C12 175.15(16) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C5 C12 C13 C8 -0.3(2) . . . . ?
C5 C12 C13 C11 -177.60(14) . . . . ?
C6 C5 C12 C9 178.89(16) . . . . ?
C6 C5 C12 C13 0.9(3) . . . . ?
C6 C7 C8 C13 0.3(3) . . . . ?
C7 C8 C13 C11 176.28(17) . . . . ?
C7 C8 C13 C12 -0.3(2) . . . . ?
C9 C10 C11 C4 -179.02(13) . . . . ?
C9 C10 C11 C13 -2.18(17) . . . . ?
C9 C12 C13 C8 -178.64(14) . . . . ?
C9 C12 C13 C11 4.09(17) . . . . ?
C9 C14 C15 P1 0.2(2) . . . . ?
C9 C14 C15 C16 -179.06(14) . . . . ?
C9 C14 C19 C18 178.90(14) . . . . ?
C10 C1 C2 C3 0.6(2) . . . . ?
C10 C9 C12 C5 176.75(16) . . . . ?
C10 C9 C12 C13 -5.06(16) . . . . ?
C10 C9 C14 C15 -62.61(19) . . . . ?
C10 C9 C14 C19 117.32(15) . . . . ?
C10 C11 C13 C8 -178.01(17) . . . . ?
C10 C11 C13 C12 -1.18(17) . . . . ?
C12 C5 C6 C7 -0.9(3) . . . . ?
C12 C9 C10 C1 -175.86(15) . . . . ?
C12 C9 C10 C11 4.32(16) . . . . ?
C12 C9 C14 C15 53.66(19) . . . . ?
C12 C9 C14 C19 -126.41(15) . . . . ?
C14 C9 C10 C1 -52.0(2) . . . . ?
C14 C9 C10 C11 128.16(14) . . . . ?
C14 C9 C12 C5 53.3(2) . . . . ?
C14 C9 C12 C13 -128.55(14) . . . . ?
C14 C15 C16 C17 0.1(2) . . . . ?
C15 P1 C20 C21 -83.59(13) . . . . ?
C15 P1 C20 C25 97.94(14) . . . . ?
C15 P1 C26 C27 18.86(16) . . . . ?
C15 P1 C26 C31 -168.17(14) . . . . ?
C15 C14 C19 C18 -1.2(2) . . . . ?
C15 C16 C17 C18 -1.2(2) . . . . ?
C16 C17 C18 C19 1.0(2) . . . . ?
C17 C18 C19 C14 0.1(2) . . . . ?
C19 C14 C15 P1 -179.75(12) . . . . ?
C19 C14 C15 C16 1.0(2) . . . . ?
C20 P1 C15 C14 137.73(13) . . . . ?
C20 P1 C15 C16 -43.03(14) . . . . ?
C20 P1 C26 C27 122.23(14) . . . . ?
C20 P1 C26 C31 -64.80(15) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C21 C20 C25 C24 0.4(2) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C20 0.1(3) . . . . ?
C25 C20 C21 C22 -1.0(3) . . . . ?
C26 P1 C15 C14 -115.95(13) . . . . ?
C26 P1 C15 C16 63.28(14) . . . . ?
C26 P1 C20 C21 172.20(13) . . . . ?
C26 P1 C20 C25 -6.27(16) . . . . ?
C26 C27 C28 C29 0.5(3) . . . . ?
C27 C26 C31 C30 -2.5(3) . . . . ?
C27 C28 C29 C30 -0.5(3) . . . . ?
C28 C29 C30 C31 -1.0(3) . . . . ?
C29 C30 C31 C26 2.6(3) . . . . ?
C31 C26 C27 C28 1.0(3) . . . . ?
C32 C33 C34 C35 1.4(3) . . . . ?
C32 C41 C42 C35 2.1(2) . . . . ?
C32 C41 C42 C44 -173.79(15) . . . . ?
C33 C32 C41 C40 -177.02(15) . . . . ?
C33 C32 C41 C42 -0.8(2) . . . . ?
C33 C34 C35 C42 -0.1(3) . . . . ?
C34 C35 C42 C41 -1.6(2) . . . . ?
C34 C35 C42 C44 173.21(16) . . . . ?
C35 C42 C44 C39 0.4(3) . . . . ?
C35 C42 C44 C43 -176.19(16) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C36 C43 C44 C39 0.2(2) . . . . ?
C36 C43 C44 C42 177.25(14) . . . . ?
C37 C36 C43 C40 179.01(15) . . . . ?
C37 C36 C43 C44 0.4(2) . . . . ?
C37 C38 C39 C44 0.8(3) . . . . ?
C38 C39 C44 C42 -177.10(16) . . . . ?
C38 C39 C44 C43 -0.8(2) . . . . ?
C40 C41 C42 C35 178.91(14) . . . . ?
C40 C41 C42 C44 3.00(17) . . . . ?
C40 C43 C44 C39 -178.59(14) . . . . ?
C40 C43 C44 C42 -1.57(17) . . . . ?
C40 C45 C46 P2 0.2(2) . . . . ?
C40 C45 C46 C47 178.82(14) . . . . ?
C40 C45 C50 C49 -178.22(15) . . . . ?
C41 C32 C33 C34 -0.9(3) . . . . ?
C41 C40 C43 C36 -175.57(15) . . . . ?
C41 C40 C43 C44 3.13(16) . . . . ?
C41 C40 C45 C46 146.11(15) . . . . ?
C41 C40 C45 C50 -35.48(19) . . . . ?
C41 C42 C44 C39 175.70(17) . . . . ?
C41 C42 C44 C43 -0.88(17) . . . . ?
C43 C36 C37 C38 -0.5(2) . . . . ?
C43 C40 C41 C32 172.84(16) . . . . ?
C43 C40 C41 C42 -3.70(16) . . . . ?
C43 C40 C45 C46 -100.58(17) . . . . ?
C43 C40 C45 C50 77.83(17) . . . . ?
C45 C40 C41 C32 -67.7(2) . . . . ?
C45 C40 C41 C42 115.75(14) . . . . ?
C45 C40 C43 C36 64.2(2) . . . . ?
C45 C40 C43 C44 -117.05(14) . . . . ?
C45 C46 C47 C48 -1.0(2) . . . . ?
C46 P2 C51 C52 -85.87(13) . . . . ?
C46 P2 C51 C56 103.91(14) . . . . ?
C46 P2 C57 C58 -177.40(12) . . . . ?
C46 P2 C57 C62 3.79(16) . . . . ?
C46 C45 C50 C49 0.3(2) . . . . ?
C46 C47 C48 C49 0.8(2) . . . . ?
C47 C48 C49 C50 -0.1(2) . . . . ?
C48 C49 C50 C45 -0.4(3) . . . . ?
C50 C45 C46 P2 -178.16(12) . . . . ?
C50 C45 C46 C47 0.4(2) . . . . ?
C51 P2 C46 C45 166.30(13) . . . . ?
C51 P2 C46 C47 -12.27(14) . . . . ?
C51 P2 C57 C58 -73.16(14) . . . . ?
C51 P2 C57 C62 108.03(14) . . . . ?
C51 C52 C53 C54 1.1(3) . . . . ?
C52 C51 C56 C55 -3.1(2) . . . . ?
C52 C53 C54 C55 -3.2(3) . . . . ?
C53 C54 C55 C56 2.1(3) . . . . ?
C54 C55 C56 C51 1.1(3) . . . . ?
C56 C51 C52 C53 2.0(2) . . . . ?
C57 P2 C46 C45 -89.85(14) . . . . ?
C57 P2 C46 C47 91.57(13) . . . . ?
C57 P2 C51 C52 169.61(12) . . . . ?
C57 P2 C51 C56 -0.61(15) . . . . ?
C57 C58 C59 C60 1.0(3) . . . . ?
C58 C57 C62 C61 0.2(3) . . . . ?
C58 C59 C60 C61 -0.5(3) . . . . ?
C59 C60 C61 C62 -0.2(3) . . . . ?
C60 C61 C62 C57 0.3(3) . . . . ?
C62 C57 C58 C59 -0.9(2) . . . . ?
