#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:41:06 +0100 (jue 07 de nov de 2019) $
#$Revision: 224308 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/87/7048792.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_7048792
loop_
_publ_author_name
'Zhang, Congcong'
'Hou, Guohua'
'Zi, Guofu'
'Walter, Marc D.'
_publ_section_title
;
 A base-free terminal thorium phosphinidene metallocene and its reactivity
 toward selected organic molecules.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2377
_journal_page_last               2387
_journal_paper_doi               10.1039/c9dt00012g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '2(C23 H34 P Th0.5)'
_chemical_formula_sum            'C46 H68 P2 Th'
_chemical_formula_weight         914.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2018-12-06 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.863(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3422(4)
_cell_length_b                   19.3149(5)
_cell_length_c                   21.2672(6)
_cell_measurement_reflns_used    9193
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.2080
_cell_measurement_theta_min      3.7670
_cell_volume                     4141.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  10.00   1.00   15.00    --   12.45 -37.00 -30.00   28
  2  ω    -20.00  11.00   1.00   15.00    --  -11.20 -99.00   0.00   31
  3  ω     39.00  92.00   1.00   15.00    --   12.45-178.00  30.00   53
  4  ω    -10.00  27.00   1.00   15.00    --  -11.20 -99.00-180.00   37
  5  ω     13.00  75.00   1.00   15.00    --   12.45  37.00-150.00   62
  6  ω     73.00  99.00   1.00   15.00    --   12.45 178.00-180.00   26
  7  ω    -68.00  52.00   1.00   15.00    --   12.45 -19.00  30.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0462126000
_diffrn_orient_matrix_UB_12      0.0057687000
_diffrn_orient_matrix_UB_13      -0.0295833000
_diffrn_orient_matrix_UB_21      0.0442135000
_diffrn_orient_matrix_UB_22      0.0240857000
_diffrn_orient_matrix_UB_23      -0.0092371000
_diffrn_orient_matrix_UB_31      0.0292791000
_diffrn_orient_matrix_UB_32      -0.0271275000
_diffrn_orient_matrix_UB_33      -0.0144703000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38778
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.827
_diffrn_reflns_theta_min         3.290
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.599
_refine_diff_density_min         -2.806
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         10352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0455
_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)+(0.0056P)²+12.0397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7162
_reflns_number_total             10352
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00012g2.cif
_cod_data_source_block           compound5
_cod_depositor_comments
'Adding full bibliography for 7048788--7048794.cif.'
_cod_database_code               7048792
_chemical_oxdiff_formula         C1H1P1Th1
_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.
;
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
 C28(H28), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.674
_oxdiff_exptl_absorpt_empirical_full_min 0.657
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
C1 C 0.0579(5) 0.2181(2) 0.6567(2) 0.0109(10) Uani 1 1 d . . .
C2 C 0.0291(5) 0.2894(2) 0.6366(2) 0.0101(10) Uani 1 1 d . . .
C3 C 0.1452(5) 0.3156(2) 0.6180(2) 0.0105(10) Uani 1 1 d . . .
H3 H 0.1553 0.3616 0.6040 0.013 Uiso 1 1 calc R . .
C4 C 0.2417(5) 0.2632(2) 0.6235(2) 0.0091(10) Uani 1 1 d . . .
C5 C 0.1890(5) 0.2053(2) 0.6493(2) 0.0116(11) Uani 1 1 d . . .
H5 H 0.2353 0.1630 0.6603 0.014 Uiso 1 1 calc R . .
C6 C -0.0246(5) 0.1551(3) 0.6676(2) 0.0133(11) Uani 1 1 d . . .
C7 C 0.0580(6) 0.1047(3) 0.7169(3) 0.0215(13) Uani 1 1 d . . .
H7A H 0.1356 0.0893 0.7014 0.032 Uiso 1 1 calc GR . .
H7B H 0.0036 0.0645 0.7223 0.032 Uiso 1 1 calc GR . .
H7C H 0.0872 0.1283 0.7584 0.032 Uiso 1 1 calc GR . .
C8 C -0.1528(6) 0.1671(3) 0.6913(2) 0.0197(13) Uani 1 1 d . . .
H8A H -0.1317 0.1915 0.7328 0.030 Uiso 1 1 calc GR . .
H8B H -0.1939 0.1225 0.6967 0.030 Uiso 1 1 calc GR . .
H8C H -0.2143 0.1951 0.6596 0.030 Uiso 1 1 calc GR . .
C9 C -0.0631(6) 0.1158(3) 0.6023(2) 0.0182(12) Uani 1 1 d . . .
H9A H -0.1198 0.1454 0.5701 0.027 Uiso 1 1 calc GR . .
H9B H -0.1113 0.0734 0.6081 0.027 Uiso 1 1 calc GR . .
H9C H 0.0174 0.1038 0.5877 0.027 Uiso 1 1 calc GR . .
C10 C -0.1022(5) 0.3299(3) 0.6207(2) 0.0134(11) Uani 1 1 d . . .
C11 C -0.2015(6) 0.2922(3) 0.5660(2) 0.0200(12) Uani 1 1 d . . .
H11A H -0.1622 0.2870 0.5284 0.030 Uiso 1 1 calc GR . .
H11B H -0.2834 0.3193 0.5540 0.030 Uiso 1 1 calc GR . .
H11C H -0.2217 0.2463 0.5811 0.030 Uiso 1 1 calc GR . .
C12 C -0.0815(5) 0.4021(3) 0.5930(2) 0.0162(11) Uani 1 1 d . . .
H12A H -0.0181 0.4286 0.6252 0.024 Uiso 1 1 calc GR . .
H12B H -0.1664 0.4268 0.5824 0.024 Uiso 1 1 calc GR . .
H12C H -0.0470 0.3967 0.5540 0.024 Uiso 1 1 calc GR . .
C13 C -0.1656(5) 0.3432(3) 0.6783(2) 0.0152(11) Uani 1 1 d . . .
H13A H -0.1810 0.2990 0.6979 0.023 Uiso 1 1 calc GR . .
H13B H -0.2503 0.3674 0.6635 0.023 Uiso 1 1 calc GR . .
H13C H -0.1061 0.3719 0.7102 0.023 Uiso 1 1 calc GR . .
C14 C 0.3792(5) 0.2684(2) 0.6092(2) 0.0114(11) Uani 1 1 d . . .
C15 C 0.3830(6) 0.3240(2) 0.5586(2) 0.0150(11) Uani 1 1 d . . .
H15A H 0.3240 0.3107 0.5176 0.022 Uiso 1 1 calc GR . .
H15B H 0.4738 0.3287 0.5525 0.022 Uiso 1 1 calc GR . .
H15C H 0.3536 0.3683 0.5730 0.022 Uiso 1 1 calc GR . .
C16 C 0.4197(5) 0.1992(2) 0.5851(2) 0.0167(12) Uani 1 1 d . . .
H16A H 0.4156 0.1632 0.6170 0.025 Uiso 1 1 calc GR . .
H16B H 0.5104 0.2025 0.5786 0.025 Uiso 1 1 calc GR . .
H16C H 0.3591 0.1875 0.5441 0.025 Uiso 1 1 calc GR . .
C17 C 0.4772(5) 0.2864(2) 0.6726(2) 0.0142(11) Uani 1 1 d . . .
H17A H 0.4543 0.3317 0.6880 0.021 Uiso 1 1 calc GR . .
H17B H 0.5674 0.2880 0.6653 0.021 Uiso 1 1 calc GR . .
H17C H 0.4723 0.2510 0.7050 0.021 Uiso 1 1 calc GR . .
C18 C 0.1287(5) 0.4738(2) 0.8266(2) 0.0106(11) Uani 1 1 d . . .
C19 C 0.0014(6) 0.4780(2) 0.8379(2) 0.0145(11) Uani 1 1 d . . .
H19 H -0.0716 0.4624 0.8056 0.017 Uiso 1 1 calc R . .
C20 C -0.0216(6) 0.5046(3) 0.8953(3) 0.0203(13) Uani 1 1 d . . .
H20 H -0.1093 0.5073 0.9020 0.024 Uiso 1 1 calc R . .
C21 C 0.0852(6) 0.5272(3) 0.9427(2) 0.0219(14) Uani 1 1 d . . .
H21 H 0.0708 0.5446 0.9823 0.026 Uiso 1 1 calc R . .
C22 C 0.2122(6) 0.5244(2) 0.9323(2) 0.0193(13) Uani 1 1 d . . .
H22 H 0.2849 0.5404 0.9647 0.023 Uiso 1 1 calc R . .
C23 C 0.2337(6) 0.4984(2) 0.8747(2) 0.0165(12) Uani 1 1 d . . .
H23 H 0.3213 0.4972 0.8677 0.020 Uiso 1 1 calc R . .
C24 C 0.1588(5) 0.2167(2) 0.3719(2) 0.0107(11) Uani 1 1 d . . .
C25 C 0.1636(5) 0.2872(2) 0.3492(2) 0.0103(10) Uani 1 1 d . . .
C26 C 0.2988(6) 0.3000(2) 0.3488(2) 0.0115(11) Uani 1 1 d . . .
H26 H 0.3310 0.3420 0.3347 0.014 Uiso 1 1 calc R . .
C27 C 0.3793(5) 0.2422(2) 0.3721(2) 0.0097(10) Uani 1 1 d . . .
C28 C 0.2894(5) 0.1906(2) 0.3832(2) 0.0117(11) Uani 1 1 d . . .
H28 H 0.3138 0.1446 0.3965 0.014 Uiso 1 1 calc R . .
C29 C 0.0484(6) 0.1769(3) 0.3952(2) 0.0156(11) Uani 1 1 d . . .
C30 C 0.0111(6) 0.2164(3) 0.4522(2) 0.0191(12) Uani 1 1 d . . .
H30A H 0.0912 0.2247 0.4859 0.029 Uiso 1 1 calc GR . .
H30B H -0.0518 0.1887 0.4700 0.029 Uiso 1 1 calc GR . .
H30C H -0.0298 0.2608 0.4368 0.029 Uiso 1 1 calc GR . .
C31 C -0.0759(5) 0.1631(3) 0.3421(2) 0.0160(11) Uani 1 1 d . . .
H31A H -0.1104 0.2070 0.3221 0.024 Uiso 1 1 calc GR . .
H31B H -0.1436 0.1408 0.3609 0.024 Uiso 1 1 calc GR . .
H31C H -0.0531 0.1326 0.3093 0.024 Uiso 1 1 calc GR . .
C32 C 0.0993(6) 0.1056(3) 0.4227(2) 0.0174(12) Uani 1 1 d . . .
H32A H 0.1292 0.0788 0.3895 0.026 Uiso 1 1 calc GR . .
H32B H 0.0275 0.0806 0.4362 0.026 Uiso 1 1 calc GR . .
H32C H 0.1734 0.1120 0.4599 0.026 Uiso 1 1 calc GR . .
C33 C 0.0699(6) 0.3505(2) 0.3425(2) 0.0151(11) Uani 1 1 d . . .
C34 C -0.0796(5) 0.3385(3) 0.3244(2) 0.0169(12) Uani 1 1 d . . .
H34A H -0.1258 0.3830 0.3221 0.025 Uiso 1 1 calc GR . .
H34B H -0.1058 0.3092 0.3571 0.025 Uiso 1 1 calc GR . .
H34C H -0.1034 0.3154 0.2823 0.025 Uiso 1 1 calc GR . .
C35 C 0.0981(6) 0.4014(3) 0.2914(2) 0.0200(13) Uani 1 1 d . . .
H35A H 0.0828 0.3781 0.2494 0.030 Uiso 1 1 calc GR . .
H35B H 0.1905 0.4169 0.3038 0.030 Uiso 1 1 calc GR . .
H35C H 0.0389 0.4414 0.2886 0.030 Uiso 1 1 calc GR . .
C36 C 0.1027(6) 0.3891(3) 0.4081(2) 0.0188(12) Uani 1 1 d . . .
H36A H 0.0490 0.4313 0.4051 0.028 Uiso 1 1 calc GR . .
H36B H 0.1969 0.4014 0.4189 0.028 Uiso 1 1 calc GR . .
H36C H 0.0827 0.3590 0.4418 0.028 Uiso 1 1 calc GR . .
C37 C 0.5268(5) 0.2361(2) 0.3785(2) 0.0119(11) Uani 1 1 d . . .
C38 C 0.5517(5) 0.2178(2) 0.3120(2) 0.0141(11) Uani 1 1 d . . .
H38A H 0.5114 0.1728 0.2983 0.021 Uiso 1 1 calc GR . .
H38B H 0.6474 0.2155 0.3146 0.021 Uiso 1 1 calc GR . .
H38C H 0.5122 0.2533 0.2808 0.021 Uiso 1 1 calc GR . .
C39 C 0.5861(5) 0.1799(3) 0.4277(2) 0.0163(12) Uani 1 1 d . . .
H39A H 0.5708 0.1922 0.4702 0.025 Uiso 1 1 calc GR . .
H39B H 0.6817 0.1763 0.4303 0.025 Uiso 1 1 calc GR . .
H39C H 0.5437 0.1354 0.4140 0.025 Uiso 1 1 calc GR . .
C40 C 0.5928(5) 0.3058(2) 0.3997(2) 0.0164(11) Uani 1 1 d . . .
H40A H 0.5616 0.3405 0.3661 0.025 Uiso 1 1 calc GR . .
H40B H 0.6893 0.3010 0.4067 0.025 Uiso 1 1 calc GR . .
H40C H 0.5697 0.3206 0.4400 0.025 Uiso 1 1 calc GR . .
C41 C 0.0431(6) 0.0313(2) 0.1833(2) 0.0169(12) Uani 1 1 d . . .
C42 C -0.0936(6) 0.0338(2) 0.1780(3) 0.0197(12) Uani 1 1 d . . .
H42 H -0.1268 0.0530 0.2124 0.024 Uiso 1 1 calc R . .
C43 C -0.1824(7) 0.0091(3) 0.1241(3) 0.0300(15) Uani 1 1 d . . .
H43 H -0.2752 0.0117 0.1214 0.036 Uiso 1 1 calc R . .
C44 C -0.1344(7) -0.0194(3) 0.0742(3) 0.0326(17) Uani 1 1 d . . .
H44 H -0.1944 -0.0358 0.0366 0.039 Uiso 1 1 calc R . .
C45 C 0.0011(7) -0.0240(3) 0.0789(3) 0.0280(15) Uani 1 1 d . . .
H45 H 0.0338 -0.0443 0.0447 0.034 Uiso 1 1 calc R . .
C46 C 0.0892(6) 0.0007(2) 0.1331(3) 0.0215(13) Uani 1 1 d . . .
H46 H 0.1819 -0.0032 0.1361 0.026 Uiso 1 1 calc R . .
P1 P 0.14529(15) 0.43809(6) 0.74868(6) 0.0116(3) Uani 1 1 d . . .
P2 P 0.15047(15) 0.06491(7) 0.25810(6) 0.0131(3) Uani 1 1 d . . .
Th1 Th 0.2500 0.29998(2) 0.7500 0.00816(7) Uani 1 2 d S T P
Th2 Th 0.2500 0.20318(2) 0.2500 0.00905(7) Uani 1 2 d S T P
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'
Th Th -7.2400 8.8979 '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
C2 C1 C6 135.4(5) . .
C2 C1 Th1 75.7(3) . .
C5 C1 C2 105.7(4) . .
C5 C1 C6 117.1(4) . .
C5 C1 Th1 69.5(3) . .
C6 C1 Th1 129.9(3) . .
C1 C2 C10 131.4(5) . .
C1 C2 Th1 75.7(3) . .
C3 C2 C1 106.6(4) . .
C3 C2 C10 120.7(4) . .
C3 C2 Th1 69.9(3) . .
C10 C2 Th1 129.2(3) . .
C2 C3 H3 124.9 . .
C2 C3 Th1 81.2(3) . .
C4 C3 C2 110.1(4) . .
C4 C3 H3 124.9 . .
C4 C3 Th1 74.3(3) . .
Th1 C3 H3 111.7 . .
C3 C4 C14 127.7(4) . .
C3 C4 Th1 76.3(3) . .
C5 C4 C3 105.9(4) . .
C5 C4 C14 126.2(4) . .
C5 C4 Th1 75.9(3) . .
C14 C4 Th1 110.4(3) . .
C1 C5 H5 124.2 . .
C1 C5 Th1 81.8(3) . .
C4 C5 C1 111.5(4) . .
C4 C5 H5 124.2 . .
C4 C5 Th1 74.7(3) . .
Th1 C5 H5 111.1 . .
C1 C6 C7 111.1(4) . .
C1 C6 C8 118.6(4) . .
C1 C6 C9 107.1(4) . .
C7 C6 C9 107.0(4) . .
C8 C6 C7 105.0(4) . .
C8 C6 C9 107.4(4) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C2 C10 C11 109.3(4) . .
C2 C10 C12 110.7(4) . .
C12 C10 C11 105.3(4) . .
C13 C10 C2 115.0(4) . .
C13 C10 C11 110.3(4) . .
C13 C10 C12 105.8(4) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C4 C14 C15 111.1(4) . .
C4 C14 C17 107.6(4) . .
C15 C14 C17 110.2(4) . .
C16 C14 C4 110.3(4) . .
C16 C14 C15 109.1(4) . .
C16 C14 C17 108.5(4) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C23 117.6(4) . .
C19 C18 P1 117.4(4) . .
C23 C18 P1 125.0(4) . .
C18 C19 H19 119.1 . .
C18 C19 C20 121.7(5) . .
C20 C19 H19 119.1 . .
C19 C20 H20 120.4 . .
C21 C20 C19 119.2(5) . .
C21 C20 H20 120.4 . .
C20 C21 H21 119.9 . .
C22 C21 C20 120.3(5) . .
C22 C21 H21 119.9 . .
C21 C22 H22 120.0 . .
C21 C22 C23 120.0(5) . .
C23 C22 H22 120.0 . .
C18 C23 H23 119.4 . .
C22 C23 C18 121.2(5) . .
C22 C23 H23 119.4 . .
C25 C24 C29 131.0(5) . .
C25 C24 Th2 75.6(3) . .
C28 C24 C25 106.9(4) . .
C28 C24 C29 121.0(4) . .
C28 C24 Th2 68.8(3) . .
C29 C24 Th2 129.6(3) . .
C24 C25 C33 135.0(5) . .
C24 C25 Th2 76.1(3) . .
C26 C25 C24 105.8(4) . .
C26 C25 C33 117.3(4) . .
C26 C25 Th2 68.7(3) . .
C33 C25 Th2 130.6(3) . .
C25 C26 H26 124.3 . .
C25 C26 Th2 82.8(3) . .
C27 C26 C25 111.3(4) . .
C27 C26 H26 124.3 . .
C27 C26 Th2 74.1(3) . .
Th2 C26 H26 110.7 . .
C26 C27 C28 104.8(5) . .
C26 C27 C37 126.7(4) . .
C26 C27 Th2 76.2(3) . .
C28 C27 C37 128.3(4) . .
C28 C27 Th2 76.5(3) . .
C37 C27 Th2 109.6(3) . .
C24 C28 C27 111.1(4) . .
C24 C28 H28 124.5 . .
C24 C28 Th2 83.0(3) . .
C27 C28 H28 124.5 . .
C27 C28 Th2 73.9(3) . .
Th2 C28 H28 110.7 . .
C24 C29 C30 109.5(4) . .
C31 C29 C24 114.1(4) . .
C31 C29 C30 110.3(4) . .
C31 C29 C32 106.5(4) . .
C32 C29 C24 110.6(4) . .
C32 C29 C30 105.4(4) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C25 C33 C36 106.8(4) . .
C34 C33 C25 118.8(4) . .
C34 C33 C35 105.1(4) . .
C34 C33 C36 107.8(4) . .
C35 C33 C25 110.9(4) . .
C35 C33 C36 106.9(4) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C27 C37 C38 108.0(4) . .
C27 C37 C39 111.1(4) . .
C27 C37 C40 109.6(4) . .
C38 C37 C39 109.9(4) . .
C40 C37 C38 108.6(4) . .
C40 C37 C39 109.7(4) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
C37 C38 Th2 93.1(3) . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
Th2 C38 H38A 58.3 . .
Th2 C38 H38B 157.3 . .
Th2 C38 H38C 63.2 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 P2 117.5(4) . .
C46 C41 C42 117.8(5) . .
C46 C41 P2 124.6(5) . .
C41 C42 H42 119.0 . .
C43 C42 C41 121.9(6) . .
C43 C42 H42 119.0 . .
C42 C43 H43 120.4 . .
C44 C43 C42 119.2(6) . .
C44 C43 H43 120.4 . .
C43 C44 H44 119.9 . .
C43 C44 C45 120.1(5) . .
C45 C44 H44 119.9 . .
C44 C45 H45 119.9 . .
C44 C45 C46 120.3(6) . .
C46 C45 H45 119.9 . .
C41 C46 H46 119.7 . .
C45 C46 C41 120.7(6) . .
C45 C46 H46 119.7 . .
C18 P1 P1 105.77(19) . 2_556
C18 P1 Th1 116.70(15) . .
P1 P1 Th1 68.01(3) 2_556 .
C41 P2 P2 105.9(2) . 2
C41 P2 Th2 115.43(16) . .
P2 P2 Th2 67.97(3) 2 .
C1 Th1 C1 114.86(19) . 2_556
C2 Th1 C1 28.62(13) 2_556 2_556
C2 Th1 C1 28.62(13) . .
C2 Th1 C1 143.38(14) . 2_556
C2 Th1 C1 143.38(14) 2_556 .
C2 Th1 C2 171.99(18) . 2_556
C3 Th1 C1 47.62(13) . .
C3 Th1 C1 47.62(13) 2_556 2_556
C3 Th1 C1 142.20(13) . 2_556
C3 Th1 C1 142.20(14) 2_556 .
C3 Th1 C2 152.92(14) 2_556 .
C3 Th1 C2 152.92(14) . 2_556
C3 Th1 C2 28.92(14) . .
C3 Th1 C2 28.92(14) 2_556 2_556
C3 Th1 C3 167.61(19) 2_556 .
C3 Th1 P1 88.33(10) 2_556 .
C3 Th1 P1 80.16(10) 2_556 2_556
C3 Th1 P1 88.33(10) . 2_556
C3 Th1 P1 80.16(10) . .
C4 Th1 C1 112.87(13) . 2_556
C4 Th1 C1 48.30(14) . .
C4 Th1 C1 48.30(14) 2_556 2_556
C4 Th1 C1 112.87(14) 2_556 .
C4 Th1 C2 129.12(14) 2_556 .
C4 Th1 C2 48.18(14) 2_556 2_556
C4 Th1 C2 48.18(14) . .
C4 Th1 C2 129.12(14) . 2_556
C4 Th1 C3 157.99(15) . 2_556
C4 Th1 C3 29.34(14) . .
C4 Th1 C3 29.34(14) 2_556 2_556
C4 Th1 C3 157.99(15) 2_556 .
C4 Th1 C4 150.22(19) . 2_556
C4 Th1 C5 29.38(13) 2_556 2_556
C4 Th1 C5 122.24(14) . 2_556
C4 Th1 C5 29.38(13) . .
C4 Th1 C5 122.24(14) 2_556 .
C4 Th1 P1 107.37(10) 2_556 2_556
C4 Th1 P1 100.25(10) . 2_556
C4 Th1 P1 100.25(10) 2_556 .
C4 Th1 P1 107.38(10) . .
C5 Th1 C1 99.78(14) . 2_556
C5 Th1 C1 99.78(14) 2_556 .
C5 Th1 C1 28.63(14) . .
C5 Th1 C1 28.63(14) 2_556 2_556
C5 Th1 C2 126.05(14) . 2_556
C5 Th1 C2 126.04(15) 2_556 .
C5 Th1 C2 47.13(14) 2_556 2_556
C5 Th1 C2 47.13(14) . .
C5 Th1 C3 47.56(14) 2_556 2_556
C5 Th1 C3 144.76(14) 2_556 .
C5 Th1 C3 144.76(14) . 2_556
C5 Th1 C3 47.56(14) . .
C5 Th1 C5 97.8(2) . 2_556
C5 Th1 P1 125.58(11) 2_556 2_556
C5 Th1 P1 125.58(11) . .
C5 Th1 P1 129.61(10) . 2_556
C5 Th1 P1 129.61(10) 2_556 .
P1 Th1 C1 134.61(9) 2_556 .
P1 Th1 C1 134.61(9) . 2_556
P1 Th1 C1 107.22(10) . .
P1 Th1 C1 107.22(10) 2_556 2_556
P1 Th1 C2 80.47(10) . .
P1 Th1 C2 107.17(10) . 2_556
P1 Th1 C2 107.17(10) 2_556 .
P1 Th1 C2 80.47(10) 2_556 2_556
P1 Th1 P1 43.97(6) 2_556 .
C24 Th2 C24 169.87(17) 2 .
C25 Th2 C24 28.36(12) . .
C25 Th2 C24 28.36(12) 2 2
C25 Th2 C24 141.53(13) 2 .
C25 Th2 C24 141.53(13) . 2
C25 Th2 C25 113.34(18) 2 .
C26 Th2 C24 124.33(14) . 2
C26 Th2 C24 46.92(14) . .
C26 Th2 C24 46.92(14) 2 2
C26 Th2 C24 124.33(14) 2 .
C26 Th2 C25 97.92(13) 2 .
C26 Th2 C25 28.53(15) 2 2
C26 Th2 C25 97.92(13) . 2
C26 Th2 C25 28.53(15) . .
C26 Th2 C26 95.2(2) . 2
C26 Th2 C28 47.67(14) 2 2
C26 Th2 C28 142.28(14) . 2
C26 Th2 C28 47.67(14) . .
C26 Th2 C28 142.28(14) 2 .
C26 Th2 P2 125.93(11) . .
C26 Th2 P2 131.53(11) . 2
C26 Th2 P2 125.93(11) 2 2
C26 Th2 P2 131.53(11) 2 .
C27 Th2 C24 128.33(14) . 2
C27 Th2 C24 48.04(14) 2 2
C27 Th2 C24 48.04(14) . .
C27 Th2 C24 128.33(14) 2 .
C27 Th2 C25 111.31(13) . 2
C27 Th2 C25 48.35(14) 2 2
C27 Th2 C25 48.35(14) . .
C27 Th2 C25 111.31(13) 2 .
C27 Th2 C26 119.95(14) . 2
C27 Th2 C26 119.95(14) 2 .
C27 Th2 C26 29.70(14) 2 2
C27 Th2 C26 29.70(14) . .
C27 Th2 C27 148.20(19) . 2
C27 Th2 C28 29.70(14) . .
C27 Th2 C28 156.41(15) . 2
C27 Th2 C28 156.41(15) 2 .
C27 Th2 C28 29.70(14) 2 2
C27 Th2 P2 101.85(10) 2 .
C27 Th2 P2 107.62(10) . .
C27 Th2 P2 101.85(10) . 2
C27 Th2 P2 107.61(10) 2 2
C28 Th2 C24 153.69(15) 2 .
C28 Th2 C24 28.23(14) 2 2
C28 Th2 C24 28.23(14) . .
C28 Th2 C24 153.69(15) . 2
C28 Th2 C25 47.11(14) 2 2
C28 Th2 C25 140.94(14) . 2
C28 Th2 C25 140.94(14) 2 .
C28 Th2 C25 47.11(14) . .
C28 Th2 C28 170.0(2) . 2
C28 Th2 P2 80.30(10) 2 2
C28 Th2 P2 80.30(10) . .
C28 Th2 P2 90.39(10) 2 .
C28 Th2 P2 90.39(10) . 2
P2 Th2 C24 80.90(9) . .
P2 Th2 C24 108.78(9) . 2
P2 Th2 C24 108.78(9) 2 .
P2 Th2 C24 80.90(9) 2 2
P2 Th2 C25 107.32(10) . .
P2 Th2 C25 136.14(9) . 2
P2 Th2 C25 107.31(10) 2 2
P2 Th2 C25 136.14(9) 2 .
P2 Th2 P2 44.06(6) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.452(6) .
C1 C5 1.422(7) .
C1 C6 1.534(7) .
C1 Th1 2.937(5) .
C2 C3 1.437(7) .
C2 C10 1.539(7) .
C2 Th1 2.936(5) .
C3 H3 0.9500 .
C3 C4 1.408(7) .
C3 Th1 2.791(5) .
C4 C5 1.406(7) .
C4 C14 1.523(7) .
C4 Th1 2.765(4) .
C5 H5 0.9500 .
C5 Th1 2.780(5) .
C6 C7 1.542(7) .
C6 C8 1.537(7) .
C6 C9 1.553(7) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.552(7) .
C10 C12 1.546(7) .
C10 C13 1.534(7) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.527(6) .
C14 C16 1.523(6) .
C14 C17 1.536(7) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.392(7) .
C18 C23 1.399(7) .
C18 P1 1.837(5) .
C19 H19 0.9500 .
C19 C20 1.394(7) .
C20 H20 0.9500 .
C20 C21 1.389(8) .
C21 H21 0.9500 .
C21 C22 1.380(8) .
C22 H22 0.9500 .
C22 C23 1.389(7) .
C23 H23 0.9500 .
C24 C25 1.449(6) .
C24 C28 1.411(7) .
C24 C29 1.547(7) .
C24 Th2 2.961(5) .
C25 C26 1.422(7) .
C25 C33 1.547(7) .
C25 Th2 2.954(4) .
C26 H26 0.9500 .
C26 C27 1.415(7) .
C26 Th2 2.773(5) .
C27 C28 1.417(7) .
C27 C37 1.506(7) .
C27 Th2 2.747(5) .
C28 H28 0.9500 .
C28 Th2 2.781(5) .
C29 C30 1.554(7) .
C29 C31 1.533(7) .
C29 C32 1.542(7) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.526(8) .
C33 C35 1.539(7) .
C33 C36 1.552(7) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.534(6) .
C37 C39 1.538(7) .
C37 C40 1.531(7) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C38 Th2 3.118(5) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.394(8) .
C41 C46 1.393(7) .
C41 P2 1.844(5) .
C42 H42 0.9500 .
C42 C43 1.385(8) .
C43 H43 0.9500 .
C43 C44 1.382(9) .
C44 H44 0.9500 .
C44 C45 1.385(9) .
C45 H45 0.9500 .
C45 C46 1.386(8) .
C46 H46 0.9500 .
P1 P1 2.154(3) 2_556
P1 Th1 2.8769(13) .
P2 P2 2.162(3) 2
P2 Th2 2.8812(13) .
Th1 C1 2.937(5) 2_556
Th1 C2 2.936(5) 2_556
Th1 C3 2.791(5) 2_556
Th1 C4 2.765(4) 2_556
Th1 C5 2.780(5) 2_556
Th1 P1 2.8769(13) 2_556
Th2 C24 2.961(5) 2
Th2 C25 2.954(4) 2
Th2 C26 2.774(5) 2
Th2 C27 2.747(5) 2
Th2 C28 2.781(5) 2
Th2 P2 2.8812(13) 2
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_4
C1 C2 C3 C4 2.1(5) .
C1 C2 C3 Th1 -67.5(3) .
C1 C2 C10 C11 -57.1(6) .
C1 C2 C10 C12 -172.6(4) .
C1 C2 C10 C13 67.6(7) .
C2 C1 C5 C4 -2.2(5) .
C2 C1 C5 Th1 67.7(3) .
C2 C1 C6 C7 -153.8(5) .
C2 C1 C6 C8 -32.0(8) .
C2 C1 C6 C9 89.6(6) .
C2 C3 C4 C5 -3.4(5) .
C2 C3 C4 C14 -179.6(4) .
C2 C3 C4 Th1 -74.2(3) .
C3 C2 C10 C11 107.6(5) .
C3 C2 C10 C12 -7.9(6) .
C3 C2 C10 C13 -127.7(5) .
C3 C4 C5 C1 3.5(6) .
C3 C4 C5 Th1 -71.0(3) .
C3 C4 C14 C15 -27.4(7) .
C3 C4 C14 C16 -148.6(5) .
C3 C4 C14 C17 93.2(6) .
C5 C1 C2 C3 0.1(5) .
C5 C1 C2 C10 166.3(5) .
C5 C1 C2 Th1 -63.5(3) .
C5 C1 C6 C7 44.2(6) .
C5 C1 C6 C8 166.0(4) .
C5 C1 C6 C9 -72.4(5) .
C5 C4 C14 C15 157.1(5) .
C5 C4 C14 C16 35.9(6) .
C5 C4 C14 C17 -82.2(6) .
C6 C1 C2 C3 -163.3(5) .
C6 C1 C2 C10 2.9(9) .
C6 C1 C2 Th1 133.1(5) .
C6 C1 C5 C4 164.7(4) .
C6 C1 C5 Th1 -125.3(4) .
C10 C2 C3 C4 -165.9(4) .
C10 C2 C3 Th1 124.5(4) .
C14 C4 C5 C1 179.8(4) .
C14 C4 C5 Th1 105.2(5) .
C18 C19 C20 C21 -0.3(7) .
C19 C18 C23 C22 1.7(7) .
C19 C18 P1 P1 -178.7(3) 2_556
C19 C18 P1 Th1 -105.7(4) .
C19 C20 C21 C22 1.2(7) .
C20 C21 C22 C23 -0.7(7) .
C21 C22 C23 C18 -0.8(7) .
C23 C18 C19 C20 -1.1(7) .
C23 C18 P1 P1 2.9(4) 2_556
C23 C18 P1 Th1 75.8(4) .
C24 C25 C26 C27 -2.1(5) .
C24 C25 C26 Th2 67.8(3) .
C24 C25 C33 C34 -35.1(8) .
C24 C25 C33 C35 -156.9(5) .
C24 C25 C33 C36 87.0(7) .
C25 C24 C28 C27 3.1(5) .
C25 C24 C28 Th2 -66.6(3) .
C25 C24 C29 C30 -56.8(7) .
C25 C24 C29 C31 67.4(7) .
C25 C24 C29 C32 -172.6(5) .
C25 C26 C27 C28 3.8(5) .
C25 C26 C27 C37 179.8(4) .
C25 C26 C27 Th2 75.5(3) .
C26 C25 C33 C34 163.5(4) .
C26 C25 C33 C35 41.7(6) .
C26 C25 C33 C36 -74.4(5) .
C26 C27 C28 C24 -4.2(5) .
C26 C27 C28 Th2 71.4(3) .
C26 C27 C37 C38 -81.1(6) .
C26 C27 C37 C39 158.4(4) .
C26 C27 C37 C40 37.1(6) .
C27 C37 C38 Th2 -5.0(4) .
C28 C24 C25 C26 -0.6(5) .
C28 C24 C25 C33 -163.5(5) .
C28 C24 C25 Th2 62.1(3) .
C28 C24 C29 C30 109.2(5) .
C28 C24 C29 C31 -126.6(5) .
C28 C24 C29 C32 -6.6(6) .
C28 C27 C37 C38 93.9(6) .
C28 C27 C37 C39 -26.6(7) .
C28 C27 C37 C40 -147.9(5) .
C29 C24 C25 C26 166.9(5) .
C29 C24 C25 C33 4.0(9) .
C29 C24 C25 Th2 -130.5(5) .
C29 C24 C28 C27 -165.9(4) .
C29 C24 C28 Th2 124.4(4) .
C33 C25 C26 C27 164.4(4) .
C33 C25 C26 Th2 -125.8(4) .
C37 C27 C28 C24 179.9(4) .
C37 C27 C28 Th2 -104.4(5) .
C39 C37 C38 Th2 116.3(4) .
C40 C37 C38 Th2 -123.7(4) .
C41 C42 C43 C44 0.5(8) .
C42 C41 C46 C45 2.3(7) .
C42 C41 P2 P2 -172.4(3) 2
C42 C41 P2 Th2 -99.6(4) .
C42 C43 C44 C45 1.0(8) .
C43 C44 C45 C46 -0.9(8) .
C44 C45 C46 C41 -0.8(8) .
C46 C41 C42 C43 -2.2(7) .
C46 C41 P2 P2 10.7(4) 2
C46 C41 P2 Th2 83.5(4) .
P1 C18 C19 C20 -179.7(4) .
P1 C18 C23 C22 -179.9(4) .
P2 C41 C42 C43 -179.2(4) .
P2 C41 C46 C45 179.1(4) .
Th1 C1 C2 C3 63.5(3) .
Th1 C1 C2 C10 -130.2(5) .
Th1 C1 C5 C4 -70.0(3) .
Th1 C1 C6 C7 -41.0(6) .
Th1 C1 C6 C8 80.8(6) .
Th1 C1 C6 C9 -157.5(3) .
Th1 C2 C3 C4 69.6(3) .
Th1 C2 C10 C11 -164.2(3) .
Th1 C2 C10 C12 80.3(5) .
Th1 C2 C10 C13 -39.5(6) .
Th1 C3 C4 C5 70.7(3) .
Th1 C3 C4 C14 -105.5(5) .
Th1 C4 C5 C1 74.6(4) .
Th1 C4 C14 C15 -115.7(4) .
Th1 C4 C14 C16 123.1(3) .
Th1 C4 C14 C17 5.0(4) .
Th2 C24 C25 C26 -62.7(3) .
Th2 C24 C25 C33 134.5(6) .
Th2 C24 C28 C27 69.7(3) .
Th2 C24 C29 C30 -163.8(3) .
Th2 C24 C29 C31 -39.6(6) .
Th2 C24 C29 C32 80.5(5) .
Th2 C25 C26 C27 -69.8(3) .
Th2 C25 C33 C34 79.1(5) .
Th2 C25 C33 C35 -42.8(6) .
Th2 C25 C33 C36 -158.9(3) .
Th2 C26 C27 C28 -71.7(3) .
Th2 C26 C27 C37 104.3(4) .
Th2 C27 C28 C24 -75.7(4) .
Th2 C27 C37 C38 6.0(4) .
Th2 C27 C37 C39 -114.6(3) .
Th2 C27 C37 C40 124.1(3) .
