#------------------------------------------------------------------------------
#$Date: 2022-01-18 00:45:42 +0100 (mar 18 de ene de 2022) $
#$Revision: 272089 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/93/7709305.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_7709305
loop_
_publ_author_name
'Ura, Rikako'
'Tsurusaki, Akihiro'
'Kamikawa, Ken'
_publ_section_title
;
 Palladium(II) Complexes of Bis(diphosphene) with the Different
 Coordination Behavior
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03806K
_journal_year                    2022
_chemical_formula_moiety         'C78 H86 P4, 2(C7 H8)'
_chemical_formula_sum            'C92 H102 P4'
_chemical_formula_weight         1331.61
_chemical_melting_point          153
_chemical_name_systematic
1,2-bis(2-(2,4-6-tri-tert-butylphenyl)diphosphenyl)-[1,1'-binaphthalen]-3-yl)ethane
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
;
2021-11-10 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.884(4)
_cell_angle_beta                 96.491(2)
_cell_angle_gamma                105.675(2)
_cell_formula_units_Z            1
_cell_length_a                   10.603(4)
_cell_length_b                   13.870(5)
_cell_length_c                   13.974(5)
_cell_measurement_reflns_used    5694
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.4700
_cell_measurement_theta_min      3.0484
_cell_volume                     1904.9(12)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL-2014/7 and Yadokari-XG 2009 (Kabuto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2014 (Giacovazzo et al., 2015)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19605
_diffrn_reflns_point_group_measured_fraction_full 0.884
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.048
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9313
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       Prism
_exptl_crystal_F_000             714
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/hexane'
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 4700 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         14949
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0373
_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)+(0.0574P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.778
_reflns_Friedel_fraction_max     0.728
_reflns_number_gt                12784
_reflns_number_total             14949
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03806k2.cif
_cod_data_source_block           SS-2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1904.9(11)
_cod_database_code               7709305
_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   0.962
_shelx_estimated_absorpt_t_max   0.976
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
P1 P 0.80027(6) 0.34378(5) 0.67907(5) 0.02065(15) Uani 1 1 d . . . . .
P2 P 0.85361(7) 0.49871(5) 0.68924(5) 0.02174(16) Uani 1 1 d . . . . .
P3 P 1.37514(7) 0.11197(5) 0.66708(5) 0.02230(16) Uani 1 1 d . . . . .
P4 P 1.32426(7) -0.04462(6) 0.64234(5) 0.02612(17) Uani 1 1 d . . . . .
C21 C 0.8062(3) 0.5408(2) 0.81143(19) 0.0187(5) Uani 1 1 d . . . . .
C1 C 0.8632(3) 0.3006(2) 0.56422(18) 0.0179(5) Uani 1 1 d . . . . .
C42 C 1.3148(3) 0.1548(2) 0.78285(19) 0.0186(5) Uani 1 1 d . . . . .
C61 C 1.3804(3) -0.0700(2) 0.52057(19) 0.0199(6) Uani 1 1 d . . . . .
C3 C 0.8437(3) 0.2596(2) 0.38313(18) 0.0178(5) Uani 1 1 d . . . . .
C2 C 0.7918(3) 0.29091(19) 0.47093(18) 0.0170(5) Uani 1 1 d . . . . .
C50 C 1.3384(3) 0.1994(2) 0.96481(18) 0.0177(5) Uani 1 1 d . . . . .
C66 C 1.2902(3) -0.0850(2) 0.4312(2) 0.0215(6) Uani 1 1 d . . . . .
C9 C 1.0303(3) 0.2391(2) 0.48830(18) 0.0207(5) Uani 1 1 d . . . . .
H9 H 1.1097 0.2199 0.4941 0.025 Uiso 1 1 calc R U . . .
C19 C 0.7465(3) 0.4826(2) 0.43330(18) 0.0196(6) Uani 1 1 d . . . . .
H19 H 0.8350 0.4795 0.4467 0.023 Uiso 1 1 calc R U . . .
C4 C 0.7791(3) 0.2559(2) 0.28604(18) 0.0193(5) Uani 1 1 d . . . . .
H4 H 0.6986 0.2735 0.2787 0.023 Uiso 1 1 calc R U . . .
C41 C 1.3665(3) 0.1448(2) 0.87493(19) 0.0186(5) Uani 1 1 d . . . . .
C45 C 1.2531(3) 0.2614(2) 0.95834(18) 0.0189(5) Uani 1 1 d . . . . .
C10 C 0.9837(3) 0.27126(19) 0.57255(19) 0.0186(5) Uani 1 1 d . . . . .
C15 C 0.5069(3) 0.4037(2) 0.41422(18) 0.0198(6) Uani 1 1 d . . . . .
C8 C 0.9636(3) 0.2335(2) 0.39218(18) 0.0188(5) Uani 1 1 d . . . . .
C23 C 0.6350(3) 0.5330(2) 0.91274(19) 0.0227(6) Uani 1 1 d . . . . .
H23 H 0.5443 0.5246 0.9178 0.027 Uiso 1 1 calc R U . . .
C64 C 1.4751(3) -0.0652(2) 0.33943(19) 0.0217(6) Uani 1 1 d . . . . .
C39 C 1.0577(3) 0.2785(2) 0.67566(19) 0.0229(6) Uani 1 1 d . . . . .
H39 H 1.1061 0.3520 0.7076 0.027 Uiso 1 1 calc R U . . .
H39A H 0.9914 0.2541 0.7167 0.027 Uiso 1 1 calc R U . . .
C25 C 0.8571(3) 0.5641(2) 0.98914(19) 0.0238(6) Uani 1 1 d . . . . .
H25 H 0.9205 0.5774 1.0477 0.029 Uiso 1 1 calc R U . . .
C5 C 0.8318(3) 0.2272(2) 0.2041(2) 0.0242(6) Uani 1 1 d . . . . .
H5 H 0.7882 0.2258 0.1403 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5477(3) 0.2260(2) 0.46149(19) 0.0218(6) Uani 1 1 d . . . . .
H12 H 0.5602 0.1654 0.4772 0.026 Uiso 1 1 calc R U . . .
C44 C 1.1956(3) 0.2654(2) 0.86301(18) 0.0210(5) Uani 1 1 d . . . . .
H44 H 1.1356 0.3050 0.8587 0.025 Uiso 1 1 calc R U . . .
C26 C 0.9034(3) 0.5668(2) 0.89985(19) 0.0209(6) Uani 1 1 d . . . . .
C47 C 1.2779(3) 0.3067(2) 1.13849(19) 0.0248(6) Uani 1 1 d . . . . .
H47 H 1.2573 0.3425 1.1974 0.030 Uiso 1 1 calc R U . . .
C62 C 1.5144(3) -0.0657(2) 0.51576(19) 0.0204(6) Uani 1 1 d . . . . .
C22 C 0.6723(3) 0.5346(2) 0.82019(19) 0.0216(6) Uani 1 1 d . . . . .
C49 C 1.3937(3) 0.1940(2) 1.0605(2) 0.0239(6) Uani 1 1 d . . . . .
H49 H 1.4525 0.1537 1.0661 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7238(3) 0.5430(2) 0.99733(19) 0.0235(6) Uani 1 1 d . . . . .
C65 C 1.3429(3) -0.0791(2) 0.34465(19) 0.0222(6) Uani 1 1 d . . . . .
H65 H 1.2838 -0.0850 0.2858 0.027 Uiso 1 1 calc R U . . .
C40 C 1.1568(3) 0.2163(2) 0.67529(18) 0.0215(6) Uani 1 1 d . . . . .
H40 H 1.1098 0.1442 0.6376 0.026 Uiso 1 1 calc R U . . .
H40A H 1.2273 0.2450 0.6391 0.026 Uiso 1 1 calc R U . . .
C6 C 0.9507(3) 0.1994(2) 0.21317(19) 0.0250(6) Uani 1 1 d . . . . .
H6 H 0.9863 0.1788 0.1556 0.030 Uiso 1 1 calc R U . . .
C7 C 1.0145(3) 0.2024(2) 0.30515(18) 0.0229(5) Uani 1 1 d . . . . .
H7 H 1.0941 0.1834 0.3108 0.027 Uiso 1 1 calc R U . . .
C43 C 1.2232(3) 0.2142(2) 0.77694(18) 0.0193(5) Uani 1 1 d . . . . .
C20 C 0.6385(3) 0.3970(2) 0.43511(17) 0.0187(5) Uani 1 1 d . . . . .
C48 C 1.3630(3) 0.2462(2) 1.1447(2) 0.0255(6) Uani 1 1 d . . . . .
H48 H 1.4001 0.2412 1.2080 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6571(2) 0.30588(19) 0.45829(16) 0.0180(5) Uani 1 1 d . . . . .
C17 C 0.5945(3) 0.5749(2) 0.39106(19) 0.0270(6) Uani 1 1 d . . . . .
H17 H 0.5806 0.6356 0.3765 0.032 Uiso 1 1 calc R U . . .
C18 C 0.7253(3) 0.5695(2) 0.4126(2) 0.0263(6) Uani 1 1 d . . . . .
H18 H 0.7990 0.6267 0.4127 0.032 Uiso 1 1 calc R U . . .
C46 C 1.2242(3) 0.3145(2) 1.04773(18) 0.0233(6) Uani 1 1 d . . . . .
H46 H 1.1666 0.3561 1.0443 0.028 Uiso 1 1 calc R U . . .
C27 C 0.5625(3) 0.5333(2) 0.7358(2) 0.0267(6) Uani 1 1 d . . . . .
C63 C 1.5586(3) -0.0611(2) 0.4255(2) 0.0229(6) Uani 1 1 d . . . . .
H63 H 1.6496 -0.0548 0.4230 0.028 Uiso 1 1 calc R U . . .
C67 C 1.6222(3) -0.0656(2) 0.6013(2) 0.0276(6) Uani 1 1 d . . . . .
C72 C 1.6782(3) -0.0343(3) 0.2536(2) 0.0357(7) Uani 1 1 d . . . . .
H72 H 1.7192 0.0307 0.3044 0.054 Uiso 1 1 calc R U . . .
H72A H 1.7056 -0.0266 0.1903 0.054 Uiso 1 1 calc R U . . .
H72B H 1.7067 -0.0897 0.2741 0.054 Uiso 1 1 calc R U . . .
C13 C 0.4172(3) 0.2337(2) 0.4416(2) 0.0251(6) Uani 1 1 d . . . . .
H13 H 0.3431 0.1783 0.4443 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4883(3) 0.4940(2) 0.39099(18) 0.0241(6) Uani 1 1 d . . . . .
H16 H 0.4007 0.4981 0.3752 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3969(3) 0.3194(2) 0.41859(18) 0.0230(6) Uani 1 1 d . . . . .
H14 H 0.3088 0.3233 0.4053 0.028 Uiso 1 1 calc R U . . .
C52 C 1.3949(3) -0.0230(2) 0.8932(2) 0.0274(6) Uani 1 1 d . . . . .
H52 H 1.3005 -0.0497 0.8809 0.033 Uiso 1 1 calc R U . . .
C51 C 1.4530(3) 0.0768(2) 0.88786(17) 0.0224(6) Uani 1 1 d . . . . .
C60 C 1.5923(3) 0.1171(2) 0.90451(18) 0.0272(6) Uani 1 1 d . . . . .
C71 C 1.5260(3) -0.0613(2) 0.2413(2) 0.0280(6) Uani 1 1 d . . . . .
C79 C 1.1735(3) 0.5632(3) 0.4340(3) 0.0359(7) Uani 1 1 d . . . . .
C31 C 0.6805(3) 0.5394(2) 1.0983(2) 0.0293(7) Uani 1 1 d . . . . .
C68 C 1.7069(3) 0.0445(3) 0.6525(3) 0.0393(8) Uani 1 1 d . . . . .
H68 H 1.6498 0.0845 0.6790 0.059 Uiso 1 1 calc R U . . .
H68A H 1.7525 0.0764 0.6044 0.059 Uiso 1 1 calc R U . . .
H68B H 1.7731 0.0436 0.7070 0.059 Uiso 1 1 calc R U . . .
C55 C 1.6715(3) 0.0527(3) 0.9292(2) 0.0366(8) Uani 1 1 d . . . . .
C74 C 1.4823(4) 0.0187(3) 0.1969(2) 0.0369(7) Uani 1 1 d . . . . .
H74 H 1.3849 -0.0009 0.1830 0.055 Uiso 1 1 calc R U . . .
H74A H 1.5166 0.0219 0.1350 0.055 Uiso 1 1 calc R U . . .
H74B H 1.5176 0.0866 0.2442 0.055 Uiso 1 1 calc R U . . .
C75 C 1.1359(3) -0.1087(2) 0.4203(2) 0.0285(6) Uani 1 1 d . . . . .
C80 C 1.1012(3) 0.4944(3) 0.3456(3) 0.0363(7) Uani 1 1 d . . . . .
H80 H 1.0299 0.4363 0.3472 0.044 Uiso 1 1 calc R U . . .
C87 C 1.0696(3) -0.0244(3) 0.9789(3) 0.0450(9) Uani 1 1 d . . . . .
H87 H 1.1445 0.0304 0.9760 0.054 Uiso 1 1 calc R U . . .
C35 C 1.0564(3) 0.5985(2) 0.9074(2) 0.0271(6) Uani 1 1 d . . . . .
C36 C 1.1242(3) 0.6890(3) 0.9994(2) 0.0390(8) Uani 1 1 d . . . . .
H36 H 1.2204 0.7113 1.0009 0.059 Uiso 1 1 calc R U . . .
H36A H 1.1063 0.6665 1.0598 0.059 Uiso 1 1 calc R U . . .
H36B H 1.0887 0.7468 0.9958 0.059 Uiso 1 1 calc R U . . .
C69 C 1.5628(4) -0.1177(3) 0.6806(3) 0.0429(9) Uani 1 1 d . . . . .
H69 H 1.6347 -0.1250 0.7265 0.064 Uiso 1 1 calc R U . . .
H69A H 1.5005 -0.1862 0.6480 0.064 Uiso 1 1 calc R U . . .
H69B H 1.5157 -0.0751 0.7177 0.064 Uiso 1 1 calc R U . . .
C76 C 1.0732(3) -0.1577(3) 0.4986(3) 0.0493(10) Uani 1 1 d . . . . .
H76 H 0.9766 -0.1863 0.4762 0.074 Uiso 1 1 calc R U . . .
H76A H 1.0922 -0.1051 0.5614 0.074 Uiso 1 1 calc R U . . .
H76B H 1.1104 -0.2131 0.5084 0.074 Uiso 1 1 calc R U . . .
C73 C 1.4665(4) -0.1693(3) 0.1692(2) 0.0409(8) Uani 1 1 d . . . . .
H73 H 1.4961 -0.2201 0.1977 0.061 Uiso 1 1 calc R U . . .
H73A H 1.4966 -0.1681 0.1055 0.061 Uiso 1 1 calc R U . . .
H73B H 1.3691 -0.1883 0.1585 0.061 Uiso 1 1 calc R U . . .
C28 C 0.4781(3) 0.4214(3) 0.6864(3) 0.0418(8) Uani 1 1 d . . . . .
H28 H 0.4054 0.4211 0.6363 0.063 Uiso 1 1 calc R U . . .
H28A H 0.4411 0.3883 0.7368 0.063 Uiso 1 1 calc R U . . .
H28B H 0.5341 0.3834 0.6545 0.063 Uiso 1 1 calc R U . . .
C88 C 1.0389(4) -0.0379(3) 1.0714(3) 0.0502(10) Uani 1 1 d . . . . .
H88 H 1.0931 0.0076 1.1310 0.060 Uiso 1 1 calc R U . . .
C77 C 1.0669(3) -0.1878(3) 0.3207(3) 0.0534(10) Uani 1 1 d . . . . .
H77 H 1.0998 -0.2479 0.3147 0.080 Uiso 1 1 calc R U . . .
H77A H 1.0865 -0.1558 0.2656 0.080 Uiso 1 1 calc R U . . .
H77B H 0.9704 -0.2099 0.3185 0.080 Uiso 1 1 calc R U . . .
C59 C 1.6583(3) 0.2190(3) 0.8997(2) 0.0345(7) Uani 1 1 d . . . . .
H59 H 1.6080 0.2629 0.8844 0.041 Uiso 1 1 calc R U . . .
C91 C 0.8830(3) -0.1711(3) 0.8999(3) 0.0431(9) Uani 1 1 d . . . . .
H91 H 0.8284 -0.2185 0.8413 0.052 Uiso 1 1 calc R U . . .
C83 C 1.3078(4) 0.6613(3) 0.3394(3) 0.0487(10) Uani 1 1 d . . . . .
H83 H 1.3794 0.7192 0.3378 0.058 Uiso 1 1 calc R U . . .
C53 C 1.4704(4) -0.0866(3) 0.9162(2) 0.0387(8) Uani 1 1 d . . . . .
H53 H 1.4277 -0.1555 0.9189 0.046 Uiso 1 1 calc R U . . .
C86 C 0.9909(3) -0.0910(3) 0.8920(3) 0.0416(8) Uani 1 1 d . . . . .
C81 C 1.1322(4) 0.5097(3) 0.2544(3) 0.0469(9) Uani 1 1 d . . . . .
H81 H 1.0811 0.4628 0.1943 0.056 Uiso 1 1 calc R U . . .
C37 C 1.1052(4) 0.5064(3) 0.9184(3) 0.0458(9) Uani 1 1 d . . . . .
H37 H 1.0675 0.4497 0.8586 0.069 Uiso 1 1 calc R U . . .
H37A H 1.0768 0.4833 0.9764 0.069 Uiso 1 1 calc R U . . .
H37B H 1.2026 0.5271 0.9273 0.069 Uiso 1 1 calc R U . . .
C70 C 1.7120(5) -0.1281(4) 0.5604(3) 0.0586(12) Uani 1 1 d . . . . .
H70 H 1.7687 -0.0904 0.5210 0.088 Uiso 1 1 calc R U . . .
H70A H 1.6568 -0.1953 0.5182 0.088 Uiso 1 1 calc R U . . .
H70B H 1.7680 -0.1385 0.6157 0.088 Uiso 1 1 calc R U . . .
C32 C 0.5308(4) 0.5161(4) 1.0911(3) 0.0555(11) Uani 1 1 d . . . . .
H32 H 0.5024 0.5704 1.0682 0.083 Uiso 1 1 calc R U . . .
H32A H 0.5076 0.5136 1.1567 0.083 Uiso 1 1 calc R U . . .
H32B H 0.4858 0.4493 1.0439 0.083 Uiso 1 1 calc R U . . .
C33 C 0.7474(4) 0.6443(3) 1.1704(2) 0.0453(9) Uani 1 1 d . . . . .
H33 H 0.8440 0.6572 1.1818 0.068 Uiso 1 1 calc R U . . .
H33A H 0.7154 0.6450 1.2336 0.068 Uiso 1 1 calc R U . . .
H33B H 0.7257 0.6982 1.1423 0.068 Uiso 1 1 calc R U . . .
C78 C 1.0988(3) -0.0097(3) 0.4209(3) 0.0439(9) Uani 1 1 d . . . . .
H78 H 1.0019 -0.0248 0.4139 0.066 Uiso 1 1 calc R U . . .
H78A H 1.1289 0.0179 0.3655 0.066 Uiso 1 1 calc R U . . .
H78B H 1.1416 0.0414 0.4838 0.066 Uiso 1 1 calc R U . . .
C84 C 1.2765(3) 0.6471(2) 0.4279(3) 0.0398(8) Uani 1 1 d . . . . .
H84 H 1.3264 0.6957 0.4873 0.048 Uiso 1 1 calc R U . . .
C38 C 1.1078(3) 0.6379(3) 0.8199(3) 0.0468(9) Uani 1 1 d . . . . .
H38 H 1.0910 0.5794 0.7622 0.070 Uiso 1 1 calc R U . . .
H38A H 1.2037 0.6734 0.8385 0.070 Uiso 1 1 calc R U . . .
H38B H 1.0615 0.6862 0.8031 0.070 Uiso 1 1 calc R U . . .
C30 C 0.4727(4) 0.5950(4) 0.7789(3) 0.0548(12) Uani 1 1 d . . . . .
H30 H 0.5279 0.6635 0.8184 0.082 Uiso 1 1 calc R U . . .
H30A H 0.4209 0.5583 0.8214 0.082 Uiso 1 1 calc R U . . .
H30B H 0.4121 0.6025 0.7245 0.082 Uiso 1 1 calc R U . . .
C29 C 0.6185(3) 0.5852(3) 0.6572(2) 0.0354(8) Uani 1 1 d . . . . .
H29 H 0.6815 0.6535 0.6896 0.053 Uiso 1 1 calc R U . . .
H29A H 0.5456 0.5931 0.6127 0.053 Uiso 1 1 calc R U . . .
H29B H 0.6644 0.5426 0.6187 0.053 Uiso 1 1 calc R U . . .
C58 C 1.7944(3) 0.2542(3) 0.9171(2) 0.0493(10) Uani 1 1 d . . . . .
H58 H 1.8387 0.3224 0.9136 0.059 Uiso 1 1 calc R U . . .
C85 C 1.1427(5) 0.5468(4) 0.5320(3) 0.0640(12) Uani 1 1 d . . . . .
H85 H 1.1118 0.4726 0.5279 0.096 Uiso 1 1 calc R U . . .
H85A H 1.0730 0.5778 0.5496 0.096 Uiso 1 1 calc R U . . .
H85B H 1.2232 0.5794 0.5830 0.096 Uiso 1 1 calc R U . . .
C54 C 1.6050(4) -0.0490(3) 0.9346(2) 0.0461(9) Uani 1 1 d . . . . .
H54 H 1.6560 -0.0917 0.9516 0.055 Uiso 1 1 calc R U . . .
C90 C 0.8549(4) -0.1821(3) 0.9904(3) 0.0492(10) Uani 1 1 d . . . . .
H90 H 0.7805 -0.2369 0.9939 0.059 Uiso 1 1 calc R U . . .
C89 C 0.9308(4) -0.1168(3) 1.0755(3) 0.0536(10) Uani 1 1 d . . . . .
H89 H 0.9092 -0.1255 1.1380 0.064 Uiso 1 1 calc R U . . .
C82 C 1.2362(4) 0.5922(3) 0.2513(3) 0.0516(10) Uani 1 1 d . . . . .
H82 H 1.2591 0.6019 0.1894 0.062 Uiso 1 1 calc R U . . .
C34 C 0.7211(5) 0.4548(3) 1.1368(3) 0.0541(11) Uani 1 1 d . . . . .
H34 H 0.6808 0.3883 1.0880 0.081 Uiso 1 1 calc R U . . .
H34A H 0.6902 0.4508 1.1998 0.081 Uiso 1 1 calc R U . . .
H34B H 0.8183 0.4711 1.1474 0.081 Uiso 1 1 calc R U . . .
C56 C 1.8093(4) 0.0924(4) 0.9462(2) 0.0519(10) Uani 1 1 d . . . . .
H56 H 1.8619 0.0504 0.9624 0.062 Uiso 1 1 calc R U . . .
C92 C 1.0189(5) -0.0755(5) 0.7918(3) 0.0769(15) Uani 1 1 d . . . . .
H92 H 0.9620 -0.0375 0.7671 0.115 Uiso 1 1 calc R U . . .
H92A H 1.0002 -0.1429 0.7449 0.115 Uiso 1 1 calc R U . . .
H92B H 1.1126 -0.0361 0.7982 0.115 Uiso 1 1 calc R U . . .
C57 C 1.8698(3) 0.1889(4) 0.9404(2) 0.0563(12) Uani 1 1 d . . . . .
H57 H 1.9643 0.2138 0.9520 0.068 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'
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
C1 P1 P2 99.33(9) . . ?
C21 P2 P1 98.21(9) . . ?
C42 P3 P4 104.66(9) . . ?
C61 P4 P3 97.03(9) . . ?
C22 C21 C26 119.0(2) . . ?
C22 C21 P2 121.58(19) . . ?
C26 C21 P2 118.9(2) . . ?
C2 C1 C10 120.2(2) . . ?
C2 C1 P1 120.9(2) . . ?
C10 C1 P1 118.89(18) . . ?
C41 C42 C43 119.5(2) . . ?
C41 C42 P3 123.5(2) . . ?
C43 C42 P3 116.36(19) . . ?
C62 C61 C66 119.2(2) . . ?
C62 C61 P4 121.03(19) . . ?
C66 C61 P4 119.5(2) . . ?
C8 C3 C4 118.6(2) . . ?
C8 C3 C2 119.3(2) . . ?
C4 C3 C2 122.1(2) . . ?
C1 C2 C3 120.0(2) . . ?
C1 C2 C11 121.9(2) . . ?
C3 C2 C11 118.0(2) . . ?
C45 C50 C49 118.7(2) . . ?
C45 C50 C41 118.9(2) . . ?
C49 C50 C41 122.5(2) . . ?
C65 C66 C61 117.8(3) . . ?
C65 C66 C75 116.3(2) . . ?
C61 C66 C75 125.9(3) . . ?
C10 C9 C8 122.1(2) . . ?
C18 C19 C20 121.0(3) . . ?
C5 C4 C3 120.7(3) . . ?
C42 C41 C50 121.0(2) . . ?
C42 C41 C51 123.4(2) . . ?
C50 C41 C51 115.6(2) . . ?
C50 C45 C44 118.9(2) . . ?
C50 C45 C46 118.7(2) . . ?
C44 C45 C46 122.4(2) . . ?
C9 C10 C1 119.2(2) . . ?
C9 C10 C39 121.5(2) . . ?
C1 C10 C39 119.3(2) . . ?
C16 C15 C20 119.4(2) . . ?
C16 C15 C14 121.6(3) . . ?
C20 C15 C14 119.1(2) . . ?
C3 C8 C7 119.2(2) . . ?
C3 C8 C9 119.1(2) . . ?
C7 C8 C9 121.7(2) . . ?
C24 C23 C22 123.2(3) . . ?
C65 C64 C63 116.9(2) . . ?
C65 C64 C71 121.2(2) . . ?
C63 C64 C71 121.8(3) . . ?
C40 C39 C10 114.5(2) . . ?
C24 C25 C26 123.8(2) . . ?
C4 C5 C6 120.6(2) . . ?
C11 C12 C13 120.7(3) . . ?
C43 C44 C45 122.4(2) . . ?
C25 C26 C21 117.5(2) . . ?
C25 C26 C35 115.9(2) . . ?
C21 C26 C35 126.7(2) . . ?
C46 C47 C48 120.1(2) . . ?
C63 C62 C61 118.4(2) . . ?
C63 C62 C67 114.6(2) . . ?
C61 C62 C67 127.0(2) . . ?
C23 C22 C21 118.3(2) . . ?
C23 C22 C27 116.1(2) . . ?
C21 C22 C27 125.6(2) . . ?
C48 C49 C50 120.8(3) . . ?
C23 C24 C25 116.8(3) . . ?
C23 C24 C31 122.5(3) . . ?
C25 C24 C31 120.6(2) . . ?
C64 C65 C66 124.0(2) . . ?
C43 C40 C39 115.8(2) . . ?
C7 C6 C5 119.8(2) . . ?
C6 C7 C8 121.1(3) . . ?
C44 C43 C42 119.1(2) . . ?
C44 C43 C40 121.7(2) . . ?
C42 C43 C40 119.2(2) . . ?
C19 C20 C11 122.4(2) . . ?
C19 C20 C15 118.2(2) . . ?
C11 C20 C15 119.3(2) . . ?
C49 C48 C47 120.7(2) . . ?
C12 C11 C20 119.7(2) . . ?
C12 C11 C2 118.9(2) . . ?
C20 C11 C2 121.2(2) . . ?
C16 C17 C18 120.5(3) . . ?
C19 C18 C17 120.3(3) . . ?
C47 C46 C45 121.2(3) . . ?
C29 C27 C28 109.5(2) . . ?
C29 C27 C30 105.3(3) . . ?
C28 C27 C30 109.4(3) . . ?
C29 C27 C22 113.0(2) . . ?
C28 C27 C22 109.6(3) . . ?
C30 C27 C22 109.8(2) . . ?
C64 C63 C62 122.9(3) . . ?
C68 C67 C70 109.3(3) . . ?
C68 C67 C69 108.5(3) . . ?
C70 C67 C69 105.1(3) . . ?
C68 C67 C62 110.3(2) . . ?
C70 C67 C62 110.3(2) . . ?
C69 C67 C62 113.2(3) . . ?
C14 C13 C12 120.8(3) . . ?
C17 C16 C15 120.6(3) . . ?
C13 C14 C15 120.5(3) . . ?
C51 C52 C53 122.1(3) . . ?
C52 C51 C60 119.8(3) . . ?
C52 C51 C41 119.2(3) . . ?
C60 C51 C41 120.7(2) . . ?
C51 C60 C59 122.6(3) . . ?
C51 C60 C55 118.7(3) . . ?
C59 C60 C55 118.7(3) . . ?
C74 C71 C72 108.5(3) . . ?
C74 C71 C64 109.8(3) . . ?
C72 C71 C64 112.9(2) . . ?
C74 C71 C73 109.9(3) . . ?
C72 C71 C73 107.4(3) . . ?
C64 C71 C73 108.2(2) . . ?
C84 C79 C80 117.6(3) . . ?
C84 C79 C85 121.2(4) . . ?
C80 C79 C85 121.2(3) . . ?
C32 C31 C33 108.2(3) . . ?
C32 C31 C34 107.8(3) . . ?
C33 C31 C34 110.5(3) . . ?
C32 C31 C24 112.2(2) . . ?
C33 C31 C24 108.5(2) . . ?
C34 C31 C24 109.6(3) . . ?
C56 C55 C54 122.6(3) . . ?
C56 C55 C60 118.9(4) . . ?
C54 C55 C60 118.5(3) . . ?
C76 C75 C78 108.7(3) . . ?
C76 C75 C77 104.4(3) . . ?
C78 C75 C77 108.3(3) . . ?
C76 C75 C66 115.6(3) . . ?
C78 C75 C66 109.6(2) . . ?
C77 C75 C66 109.9(3) . . ?
C79 C80 C81 120.7(3) . . ?
C86 C87 C88 120.0(3) . . ?
C37 C35 C38 109.2(3) . . ?
C37 C35 C36 108.6(3) . . ?
C38 C35 C36 104.5(3) . . ?
C37 C35 C26 109.0(3) . . ?
C38 C35 C26 115.1(2) . . ?
C36 C35 C26 110.3(2) . . ?
C89 C88 C87 120.0(4) . . ?
C58 C59 C60 119.9(3) . . ?
C90 C91 C86 120.8(4) . . ?
C84 C83 C82 120.5(4) . . ?
C54 C53 C52 119.3(3) . . ?
C87 C86 C91 118.0(3) . . ?
C87 C86 C92 120.9(4) . . ?
C91 C86 C92 121.1(4) . . ?
C82 C81 C80 120.1(4) . . ?
C83 C84 C79 121.8(4) . . ?
C59 C58 C57 120.1(4) . . ?
C53 C54 C55 121.6(3) . . ?
C89 C90 C91 121.4(4) . . ?
C90 C89 C88 119.7(4) . . ?
C81 C82 C83 119.4(4) . . ?
C57 C56 C55 121.4(4) . . ?
C56 C57 C58 120.9(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.855(3) . ?
P1 P2 2.0388(12) . ?
P2 C21 1.858(3) . ?
P3 C42 1.850(3) . ?
P3 P4 2.0355(13) . ?
P4 C61 1.863(3) . ?
C21 C22 1.420(4) . ?
C21 C26 1.430(4) . ?
C1 C2 1.393(3) . ?
C1 C10 1.442(4) . ?
C42 C41 1.389(3) . ?
C42 C43 1.439(4) . ?
C61 C62 1.415(4) . ?
C61 C66 1.426(4) . ?
C3 C8 1.413(4) . ?
C3 C4 1.433(3) . ?
C3 C2 1.435(4) . ?
C2 C11 1.494(4) . ?
C50 C45 1.414(4) . ?
C50 C49 1.423(3) . ?
C50 C41 1.433(4) . ?
C66 C65 1.396(4) . ?
C66 C75 1.562(4) . ?
C9 C10 1.365(4) . ?
C9 C8 1.422(3) . ?
C19 C18 1.365(4) . ?
C19 C20 1.417(4) . ?
C4 C5 1.363(4) . ?
C41 C51 1.504(4) . ?
C45 C44 1.419(3) . ?
C45 C46 1.423(3) . ?
C10 C39 1.531(3) . ?
C15 C16 1.414(4) . ?
C15 C20 1.425(4) . ?
C15 C14 1.428(4) . ?
C8 C7 1.419(3) . ?
C23 C24 1.383(4) . ?
C23 C22 1.397(4) . ?
C64 C65 1.375(4) . ?
C64 C63 1.392(4) . ?
C64 C71 1.536(4) . ?
C39 C40 1.530(3) . ?
C25 C24 1.387(4) . ?
C25 C26 1.395(4) . ?
C5 C6 1.415(4) . ?
C12 C11 1.383(4) . ?
C12 C13 1.417(4) . ?
C44 C43 1.370(4) . ?
C26 C35 1.548(4) . ?
C47 C46 1.368(4) . ?
C47 C48 1.395(4) . ?
C62 C63 1.401(4) . ?
C62 C67 1.557(4) . ?
C22 C27 1.554(4) . ?
C49 C48 1.370(4) . ?
C24 C31 1.538(4) . ?
C40 C43 1.522(3) . ?
C6 C7 1.370(4) . ?
C20 C11 1.425(4) . ?
C17 C16 1.358(4) . ?
C17 C18 1.411(4) . ?
C27 C29 1.523(4) . ?
C27 C28 1.535(5) . ?
C27 C30 1.535(5) . ?
C67 C68 1.522(4) . ?
C67 C70 1.533(5) . ?
C67 C69 1.546(5) . ?
C72 C71 1.535(4) . ?
C13 C14 1.357(4) . ?
C52 C51 1.376(4) . ?
C52 C53 1.401(4) . ?
C51 C60 1.404(4) . ?
C60 C59 1.416(5) . ?
C60 C55 1.446(4) . ?
C71 C74 1.525(4) . ?
C71 C73 1.543(4) . ?
C79 C84 1.389(5) . ?
C79 C80 1.390(5) . ?
C79 C85 1.490(5) . ?
C31 C32 1.519(5) . ?
C31 C33 1.521(4) . ?
C31 C34 1.527(5) . ?
C55 C56 1.388(5) . ?
C55 C54 1.418(5) . ?
C75 C76 1.524(5) . ?
C75 C78 1.526(5) . ?
C75 C77 1.545(4) . ?
C80 C81 1.395(5) . ?
C87 C86 1.385(5) . ?
C87 C88 1.404(6) . ?
C35 C37 1.531(5) . ?
C35 C38 1.535(4) . ?
C35 C36 1.544(4) . ?
C88 C89 1.371(6) . ?
C59 C58 1.368(5) . ?
C91 C90 1.361(6) . ?
C91 C86 1.396(5) . ?
C83 C84 1.355(5) . ?
C83 C82 1.386(6) . ?
C53 C54 1.354(5) . ?
C86 C92 1.510(6) . ?
C81 C82 1.370(6) . ?
C58 C57 1.422(6) . ?
C90 C89 1.353(6) . ?
C56 C57 1.342(6) . ?
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 P2 C21 C22 -80.9(2) . . . . ?
P1 P2 C21 C26 90.6(2) . . . . ?
P2 P1 C1 C2 -78.7(2) . . . . ?
P2 P1 C1 C10 104.9(2) . . . . ?
P4 P3 C42 C41 66.1(2) . . . . ?
P4 P3 C42 C43 -122.89(19) . . . . ?
P3 P4 C61 C62 85.6(2) . . . . ?
P3 P4 C61 C66 -88.7(2) . . . . ?
C10 C1 C2 C3 -5.1(4) . . . . ?
P1 C1 C2 C3 178.60(19) . . . . ?
C10 C1 C2 C11 171.1(2) . . . . ?
P1 C1 C2 C11 -5.2(3) . . . . ?
C8 C3 C2 C1 3.5(4) . . . . ?
C4 C3 C2 C1 -175.3(2) . . . . ?
C8 C3 C2 C11 -172.8(2) . . . . ?
C4 C3 C2 C11 8.4(4) . . . . ?
C62 C61 C66 C65 -9.5(4) . . . . ?
P4 C61 C66 C65 164.9(2) . . . . ?
C62 C61 C66 C75 169.9(2) . . . . ?
P4 C61 C66 C75 -15.7(4) . . . . ?
C8 C3 C4 C5 0.3(4) . . . . ?
C2 C3 C4 C5 179.1(3) . . . . ?
C43 C42 C41 C50 -5.1(4) . . . . ?
P3 C42 C41 C50 165.6(2) . . . . ?
C43 C42 C41 C51 174.4(2) . . . . ?
P3 C42 C41 C51 -14.9(4) . . . . ?
C45 C50 C41 C42 2.2(4) . . . . ?
C49 C50 C41 C42 -177.6(2) . . . . ?
C45 C50 C41 C51 -177.3(2) . . . . ?
C49 C50 C41 C51 2.9(4) . . . . ?
C49 C50 C45 C44 -178.7(2) . . . . ?
C41 C50 C45 C44 1.5(4) . . . . ?
C49 C50 C45 C46 -1.0(4) . . . . ?
C41 C50 C45 C46 179.2(2) . . . . ?
C8 C9 C10 C1 -0.1(4) . . . . ?
C8 C9 C10 C39 -179.0(2) . . . . ?
C2 C1 C10 C9 3.4(4) . . . . ?
P1 C1 C10 C9 179.8(2) . . . . ?
C2 C1 C10 C39 -177.6(2) . . . . ?
P1 C1 C10 C39 -1.2(3) . . . . ?
C4 C3 C8 C7 -1.3(4) . . . . ?
C2 C3 C8 C7 179.9(2) . . . . ?
C4 C3 C8 C9 178.6(2) . . . . ?
C2 C3 C8 C9 -0.2(4) . . . . ?
C10 C9 C8 C3 -1.5(4) . . . . ?
C10 C9 C8 C7 178.4(2) . . . . ?
C9 C10 C39 C40 -18.7(4) . . . . ?
C1 C10 C39 C40 162.3(2) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C50 C45 C44 C43 -2.3(4) . . . . ?
C46 C45 C44 C43 -179.9(3) . . . . ?
C24 C25 C26 C21 -3.5(4) . . . . ?
C24 C25 C26 C35 176.3(3) . . . . ?
C22 C21 C26 C25 12.8(4) . . . . ?
P2 C21 C26 C25 -158.9(2) . . . . ?
C22 C21 C26 C35 -166.9(3) . . . . ?
P2 C21 C26 C35 21.3(4) . . . . ?
C66 C61 C62 C63 9.2(4) . . . . ?
P4 C61 C62 C63 -165.2(2) . . . . ?
C66 C61 C62 C67 -170.7(3) . . . . ?
P4 C61 C62 C67 15.0(4) . . . . ?
C24 C23 C22 C21 3.8(4) . . . . ?
C24 C23 C22 C27 -174.1(3) . . . . ?
C26 C21 C22 C23 -13.1(4) . . . . ?
P2 C21 C22 C23 158.5(2) . . . . ?
C26 C21 C22 C27 164.7(3) . . . . ?
P2 C21 C22 C27 -23.8(4) . . . . ?
C45 C50 C49 C48 1.2(4) . . . . ?
C41 C50 C49 C48 -179.1(3) . . . . ?
C22 C23 C24 C25 5.4(4) . . . . ?
C22 C23 C24 C31 -179.1(3) . . . . ?
C26 C25 C24 C23 -5.6(4) . . . . ?
C26 C25 C24 C31 178.8(3) . . . . ?
C63 C64 C65 C66 2.6(4) . . . . ?
C71 C64 C65 C66 178.9(3) . . . . ?
C61 C66 C65 C64 3.6(4) . . . . ?
C75 C66 C65 C64 -175.8(3) . . . . ?
C10 C39 C40 C43 -174.9(2) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C5 C6 C7 C8 -0.3(4) . . . . ?
C3 C8 C7 C6 1.3(4) . . . . ?
C9 C8 C7 C6 -178.6(2) . . . . ?
C45 C44 C43 C42 -0.6(4) . . . . ?
C45 C44 C43 C40 177.8(2) . . . . ?
C41 C42 C43 C44 4.3(4) . . . . ?
P3 C42 C43 C44 -167.1(2) . . . . ?
C41 C42 C43 C40 -174.1(2) . . . . ?
P3 C42 C43 C40 14.5(3) . . . . ?
C39 C40 C43 C44 -0.2(4) . . . . ?
C39 C40 C43 C42 178.2(2) . . . . ?
C18 C19 C20 C11 -178.8(2) . . . . ?
C18 C19 C20 C15 0.3(3) . . . . ?
C16 C15 C20 C19 1.0(3) . . . . ?
C14 C15 C20 C19 -178.2(2) . . . . ?
C16 C15 C20 C11 -179.9(2) . . . . ?
C14 C15 C20 C11 1.0(3) . . . . ?
C50 C49 C48 C47 -0.6(4) . . . . ?
C46 C47 C48 C49 -0.1(4) . . . . ?
C13 C12 C11 C20 0.2(4) . . . . ?
C13 C12 C11 C2 -174.7(2) . . . . ?
C19 C20 C11 C12 178.2(2) . . . . ?
C15 C20 C11 C12 -0.8(3) . . . . ?
C19 C20 C11 C2 -7.0(3) . . . . ?
C15 C20 C11 C2 173.9(2) . . . . ?
C1 C2 C11 C12 -79.8(3) . . . . ?
C3 C2 C11 C12 96.5(3) . . . . ?
C1 C2 C11 C20 105.4(3) . . . . ?
C3 C2 C11 C20 -78.4(3) . . . . ?
C20 C19 C18 C17 -1.0(4) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C48 C47 C46 C45 0.2(4) . . . . ?
C50 C45 C46 C47 0.3(4) . . . . ?
C44 C45 C46 C47 177.9(3) . . . . ?
C23 C22 C27 C29 152.3(3) . . . . ?
C21 C22 C27 C29 -25.4(4) . . . . ?
C23 C22 C27 C28 -85.2(3) . . . . ?
C21 C22 C27 C28 97.0(3) . . . . ?
C23 C22 C27 C30 35.1(4) . . . . ?
C21 C22 C27 C30 -142.7(3) . . . . ?
C65 C64 C63 C62 -2.9(4) . . . . ?
C71 C64 C63 C62 -179.3(2) . . . . ?
C61 C62 C63 C64 -2.9(4) . . . . ?
C67 C62 C63 C64 176.9(3) . . . . ?
C63 C62 C67 C68 83.9(3) . . . . ?
C61 C62 C67 C68 -96.2(3) . . . . ?
C63 C62 C67 C70 -36.9(4) . . . . ?
C61 C62 C67 C70 142.9(3) . . . . ?
C63 C62 C67 C69 -154.3(3) . . . . ?
C61 C62 C67 C69 25.5(4) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C18 C17 C16 C15 1.1(4) . . . . ?
C20 C15 C16 C17 -1.8(4) . . . . ?
C14 C15 C16 C17 177.4(2) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C16 C15 C14 C13 -179.6(2) . . . . ?
C20 C15 C14 C13 -0.5(4) . . . . ?
C53 C52 C51 C60 0.8(4) . . . . ?
C53 C52 C51 C41 -172.7(2) . . . . ?
C42 C41 C51 C52 -93.0(3) . . . . ?
C50 C41 C51 C52 86.5(3) . . . . ?
C42 C41 C51 C60 93.5(3) . . . . ?
C50 C41 C51 C60 -87.0(3) . . . . ?
C52 C51 C60 C59 179.7(2) . . . . ?
C41 C51 C60 C59 -6.8(4) . . . . ?
C52 C51 C60 C55 -1.4(4) . . . . ?
C41 C51 C60 C55 172.1(2) . . . . ?
C65 C64 C71 C74 52.9(3) . . . . ?
C63 C64 C71 C74 -131.0(3) . . . . ?
C65 C64 C71 C72 174.1(3) . . . . ?
C63 C64 C71 C72 -9.7(4) . . . . ?
C65 C64 C71 C73 -67.1(3) . . . . ?
C63 C64 C71 C73 109.0(3) . . . . ?
C23 C24 C31 C32 4.1(4) . . . . ?
C25 C24 C31 C32 179.5(3) . . . . ?
C23 C24 C31 C33 -115.4(3) . . . . ?
C25 C24 C31 C33 60.0(4) . . . . ?
C23 C24 C31 C34 123.9(3) . . . . ?
C25 C24 C31 C34 -60.7(4) . . . . ?
C51 C60 C55 C56 -179.7(3) . . . . ?
C59 C60 C55 C56 -0.7(4) . . . . ?
C51 C60 C55 C54 0.6(4) . . . . ?
C59 C60 C55 C54 179.5(3) . . . . ?
C65 C66 C75 C76 155.9(3) . . . . ?
C61 C66 C75 C76 -23.5(4) . . . . ?
C65 C66 C75 C78 -80.8(3) . . . . ?
C61 C66 C75 C78 99.8(3) . . . . ?
C65 C66 C75 C77 38.2(4) . . . . ?
C61 C66 C75 C77 -141.2(3) . . . . ?
C84 C79 C80 C81 0.2(5) . . . . ?
C85 C79 C80 C81 -179.0(3) . . . . ?
C25 C26 C35 C37 77.6(3) . . . . ?
C21 C26 C35 C37 -102.7(3) . . . . ?
C25 C26 C35 C38 -159.4(3) . . . . ?
C21 C26 C35 C38 20.3(4) . . . . ?
C25 C26 C35 C36 -41.6(3) . . . . ?
C21 C26 C35 C36 138.2(3) . . . . ?
C86 C87 C88 C89 -0.2(6) . . . . ?
C51 C60 C59 C58 179.7(3) . . . . ?
C55 C60 C59 C58 0.8(4) . . . . ?
C51 C52 C53 C54 0.5(4) . . . . ?
C88 C87 C86 C91 -0.8(6) . . . . ?
C88 C87 C86 C92 177.6(4) . . . . ?
C90 C91 C86 C87 1.1(5) . . . . ?
C90 C91 C86 C92 -177.3(4) . . . . ?
C79 C80 C81 C82 1.1(5) . . . . ?
C82 C83 C84 C79 0.6(5) . . . . ?
C80 C79 C84 C83 -1.0(5) . . . . ?
C85 C79 C84 C83 178.2(3) . . . . ?
C60 C59 C58 C57 -0.3(4) . . . . ?
C52 C53 C54 C55 -1.3(5) . . . . ?
C56 C55 C54 C53 -179.0(3) . . . . ?
C60 C55 C54 C53 0.8(4) . . . . ?
C86 C91 C90 C89 -0.6(6) . . . . ?
C91 C90 C89 C88 -0.4(6) . . . . ?
C87 C88 C89 C90 0.8(6) . . . . ?
C80 C81 C82 C83 -1.6(6) . . . . ?
C84 C83 C82 C81 0.8(6) . . . . ?
C54 C55 C56 C57 179.8(3) . . . . ?
C60 C55 C56 C57 0.1(4) . . . . ?
C55 C56 C57 C58 0.4(5) . . . . ?
C59 C58 C57 C56 -0.4(5) . . . . ?
