#------------------------------------------------------------------------------
#$Date: 2021-07-05 18:16:52 +0200 (Mon 05 de Jul de 2021) $
#$Revision: 267019 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/82/7128297.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_7128297
loop_
_publ_author_name
'Fischer, Malte'
'Reiß, Fabian'
'Hering-Junghans, Christian'
_publ_section_title
;
 Titanocene pnictinidene complexes.
;
_journal_issue                   46
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5626
_journal_page_last               5629
_journal_paper_doi               10.1039/d1cc01305j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C60 H74 As2, 2 (C6 H6)'
_chemical_formula_sum            'C72 H86 As2 P0'
_chemical_formula_weight         1101.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-01 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                97.9377(29)
_cell_angle_beta                 97.4838(28)
_cell_angle_gamma                96.5107(29)
_cell_formula_units_Z            2
_cell_length_a                   13.2848(10)
_cell_length_b                   14.6046(12)
_cell_length_c                   16.1967(13)
_cell_measurement_reflns_used    9034
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.35
_cell_volume                     3058.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0250
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            102903
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         1.560
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         16266
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0419P)²+1.0592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14004
_reflns_number_total             16266
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01305j2.cif
_cod_data_source_block           ax2020_DipTer2As2_2_C6H6_cmpd6_ii
_cod_depositor_comments
'Adding full bibliography for 7128295--7128298.cif.'
_cod_database_code               7128297
_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   0.624
_shelx_estimated_absorpt_t_max   0.822
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1A As 0.21138(2) 0.86674(2) 0.70253(2) 0.02139(5) Uani 0.9438(13) 1 d . . P A
1
As2A As 0.31832(2) 0.77491(2) 0.76060(2) 0.02307(8) Uani 0.9438(13) 1 d . . P A
1
As2B As 0.3548(4) 0.7826(2) 0.7261(4) 0.0352(14) Uani 0.0562(13) 1 d . . P A 2
As1B As 0.2046(3) 0.8542(3) 0.7244(3) 0.02139(5) Uani 0.0562(13) 1 d . . P A 2
C1 C 0.24539(9) 0.97525(8) 0.79518(7) 0.0162(2) Uani 1 1 d . . . . .
C2 C 0.16997(9) 0.99492(8) 0.84633(7) 0.0171(2) Uani 1 1 d . . . . .
C3 C 0.18831(9) 1.07345(9) 0.90880(8) 0.0214(2) Uani 1 1 d . . . . .
H3 H 0.1386 1.0847 0.9449 0.026 Uiso 1 1 calc R U . . .
C4 C 0.27767(10) 1.13514(9) 0.91897(8) 0.0236(3) Uani 1 1 d . . . . .
H4 H 0.2897 1.1879 0.9621 0.028 Uiso 1 1 calc R U . . .
C5 C 0.34939(10) 1.11929(9) 0.86567(8) 0.0219(2) Uani 1 1 d . . . . .
H5 H 0.4094 1.1630 0.8710 0.026 Uiso 1 1 calc R U . . .
C6 C 0.33494(9) 1.04013(8) 0.80419(7) 0.0176(2) Uani 1 1 d . . . . .
C7 C 0.06579(9) 0.93896(8) 0.83530(8) 0.0193(2) Uani 1 1 d . . . . .
C8 C 0.04286(10) 0.87943(9) 0.89373(8) 0.0221(2) Uani 1 1 d . . . . .
C9 C -0.05883(11) 0.83980(10) 0.89004(10) 0.0289(3) Uani 1 1 d . . . . .
H9 H -0.0756 0.8002 0.9295 0.035 Uiso 1 1 calc R U . . .
C10 C -0.13504(11) 0.85709(10) 0.83026(10) 0.0330(3) Uani 1 1 d . . . . .
H10 H -0.2038 0.8303 0.8294 0.040 Uiso 1 1 calc R U . . .
C11 C -0.11171(10) 0.91312(11) 0.77169(10) 0.0314(3) Uani 1 1 d . . . . .
H11 H -0.1646 0.9232 0.7298 0.038 Uiso 1 1 calc R U . . .
C12 C -0.01148(10) 0.95544(9) 0.77289(8) 0.0241(3) Uani 1 1 d . . . . .
C13 C 0.12448(10) 0.85881(10) 0.96061(9) 0.0263(3) Uani 1 1 d . . . . .
H13 H 0.1916 0.8924 0.9528 0.032 Uiso 1 1 calc R U . . .
C14 C 0.13365(15) 0.75457(12) 0.95154(12) 0.0443(4) Uani 1 1 d . . . . .
H14A H 0.0688 0.7201 0.9594 0.066 Uiso 1 1 calc R U . . .
H14B H 0.1886 0.7438 0.9942 0.066 Uiso 1 1 calc R U . . .
H14C H 0.1494 0.7330 0.8952 0.066 Uiso 1 1 calc R U . . .
C15 C 0.10331(14) 0.89465(13) 1.04881(10) 0.0408(4) Uani 1 1 d . . . . .
H15A H 0.0990 0.9617 1.0540 0.061 Uiso 1 1 calc R U . . .
H15B H 0.1590 0.8836 1.0907 0.061 Uiso 1 1 calc R U . . .
H15C H 0.0384 0.8617 1.0584 0.061 Uiso 1 1 calc R U . . .
C16 C 0.00961(11) 1.02234(11) 0.71114(9) 0.0304(3) Uani 1 1 d . . . . .
H16 H 0.0856 1.0383 0.7160 0.036 Uiso 1 1 calc R U . . .
C17 C -0.03079(18) 0.97981(15) 0.61996(11) 0.0539(5) Uani 1 1 d . . . . .
H17A H -0.1056 0.9654 0.6129 0.081 Uiso 1 1 calc R U . . .
H17B H -0.0009 0.9224 0.6056 0.081 Uiso 1 1 calc R U . . .
H17C H -0.0119 1.0243 0.5827 0.081 Uiso 1 1 calc R U . . .
C18 C -0.03491(18) 1.11254(13) 0.73368(12) 0.0495(5) Uani 1 1 d . . . . .
H18A H -0.0149 1.1568 0.6966 0.074 Uiso 1 1 calc R U . . .
H18B H -0.0087 1.1395 0.7924 0.074 Uiso 1 1 calc R U . . .
H18C H -0.1098 1.0994 0.7266 0.074 Uiso 1 1 calc R U . . .
C19 C 0.41466(9) 1.02988(8) 0.74735(8) 0.0191(2) Uani 1 1 d . . . . .
C20 C 0.50698(9) 0.99867(8) 0.77643(8) 0.0209(2) Uani 1 1 d . . . . .
C21 C 0.58075(10) 0.99168(10) 0.72236(9) 0.0283(3) Uani 1 1 d . . . . .
H21 H 0.6436 0.9704 0.7408 0.034 Uiso 1 1 calc R U . . .
C22 C 0.56339(12) 1.01536(11) 0.64246(10) 0.0338(3) Uani 1 1 d . . . . .
H22 H 0.6138 1.0091 0.6062 0.041 Uiso 1 1 calc R U . . .
C23 C 0.47334(12) 1.04799(11) 0.61508(9) 0.0316(3) Uani 1 1 d . . . . .
H23 H 0.4627 1.0645 0.5602 0.038 Uiso 1 1 calc R U . . .
C24 C 0.39769(10) 1.05713(9) 0.66672(8) 0.0241(3) Uani 1 1 d . . . . .
C25 C 0.52879(10) 0.97554(9) 0.86513(8) 0.0242(3) Uani 1 1 d . . . . .
H25 H 0.4616 0.9637 0.8860 0.029 Uiso 1 1 calc R U . . .
C26 C 0.58155(12) 0.88856(11) 0.86904(11) 0.0354(3) Uani 1 1 d . . . . .
H26A H 0.5442 0.8375 0.8266 0.053 Uiso 1 1 calc R U . . .
H26B H 0.5823 0.8707 0.9252 0.053 Uiso 1 1 calc R U . . .
H26C H 0.6520 0.9016 0.8578 0.053 Uiso 1 1 calc R U . . .
C27 C 0.59336(13) 1.05791(12) 0.92503(10) 0.0387(3) Uani 1 1 d . . . . .
H27A H 0.6579 1.0740 0.9039 0.058 Uiso 1 1 calc R U . . .
H27B H 0.6080 1.0406 0.9813 0.058 Uiso 1 1 calc R U . . .
H27C H 0.5555 1.1118 0.9282 0.058 Uiso 1 1 calc R U . . .
C28 C 0.30348(12) 1.10225(11) 0.63980(9) 0.0307(3) Uani 1 1 d . . . . .
H28 H 0.2489 1.0805 0.6724 0.037 Uiso 1 1 calc R U . . .
C29 C 0.26017(18) 1.07689(16) 0.54673(12) 0.0593(6) Uani 1 1 d . . . . .
H29A H 0.1990 1.1074 0.5348 0.089 Uiso 1 1 calc R U . . .
H29B H 0.2418 1.0091 0.5325 0.089 Uiso 1 1 calc R U . . .
H29C H 0.3118 1.0978 0.5129 0.089 Uiso 1 1 calc R U . . .
C30 C 0.32700(17) 1.20827(13) 0.66348(14) 0.0534(5) Uani 1 1 d . . . . .
H30A H 0.3805 1.2318 0.6325 0.080 Uiso 1 1 calc R U . . .
H30B H 0.3507 1.2245 0.7242 0.080 Uiso 1 1 calc R U . . .
H30C H 0.2649 1.2365 0.6489 0.080 Uiso 1 1 calc R U . . .
C31 C 0.29767(9) 0.65187(8) 0.68805(7) 0.0186(2) Uani 1 1 d . . . . .
C32 C 0.21485(9) 0.61377(8) 0.62396(7) 0.0191(2) Uani 1 1 d . . . . .
C33 C 0.20203(10) 0.51857(9) 0.59196(8) 0.0234(2) Uani 1 1 d . . . . .
H33 H 0.1446 0.4930 0.5506 0.028 Uiso 1 1 calc R U . . .
C34 C 0.27086(11) 0.46076(9) 0.61901(9) 0.0266(3) Uani 1 1 d . . . . .
H34 H 0.2597 0.3959 0.5979 0.032 Uiso 1 1 calc R U . . .
C35 C 0.35619(11) 0.49870(9) 0.67727(9) 0.0260(3) Uani 1 1 d . . . . .
H35 H 0.4055 0.4600 0.6940 0.031 Uiso 1 1 calc R U . . .
C36 C 0.37085(10) 0.59319(9) 0.71187(8) 0.0207(2) Uani 1 1 d . . . . .
C37 C 0.14125(10) 0.66856(8) 0.58185(8) 0.0209(2) Uani 1 1 d . . . . .
C38 C 0.03915(10) 0.66040(9) 0.59766(8) 0.0254(3) Uani 1 1 d . . . . .
C39 C -0.03188(12) 0.70115(11) 0.54823(10) 0.0358(3) Uani 1 1 d . . . . .
H39 H -0.1012 0.6961 0.5579 0.043 Uiso 1 1 calc R U . . .
C40 C -0.00251(14) 0.74872(12) 0.48535(10) 0.0418(4) Uani 1 1 d . . . . .
H40 H -0.0519 0.7753 0.4516 0.050 Uiso 1 1 calc R U . . .
C41 C 0.09838(13) 0.75797(11) 0.47119(9) 0.0358(3) Uani 1 1 d . . . . .
H41 H 0.1176 0.7916 0.4282 0.043 Uiso 1 1 calc R U . . .
C42 C 0.17207(11) 0.71888(9) 0.51886(8) 0.0252(3) Uani 1 1 d . . . . .
C43 C 0.00686(11) 0.60928(10) 0.66738(9) 0.0284(3) Uani 1 1 d . . . . .
H43 H 0.0703 0.5941 0.7002 0.034 Uiso 1 1 calc R U . . .
C44 C -0.04579(13) 0.67066(13) 0.72814(11) 0.0421(4) Uani 1 1 d . . . . .
H44A H -0.0006 0.7291 0.7503 0.063 Uiso 1 1 calc R U . . .
H44B H -0.0606 0.6378 0.7749 0.063 Uiso 1 1 calc R U . . .
H44C H -0.1100 0.6844 0.6982 0.063 Uiso 1 1 calc R U . . .
C45 C -0.06267(14) 0.51733(12) 0.63308(11) 0.0420(4) Uani 1 1 d . . . . .
H45A H -0.1264 0.5302 0.6017 0.063 Uiso 1 1 calc R U . . .
H45B H -0.0785 0.4853 0.6801 0.063 Uiso 1 1 calc R U . . .
H45C H -0.0276 0.4776 0.5955 0.063 Uiso 1 1 calc R U . . .
C46 C 0.28204(12) 0.72723(10) 0.50100(9) 0.0299(3) Uani 1 1 d . . . . .
H46 H 0.3265 0.7202 0.5539 0.036 Uiso 1 1 calc R U . . .
C47 C 0.31945(17) 0.82147(13) 0.47778(14) 0.0530(5) Uani 1 1 d . . . . .
H47A H 0.2798 0.8293 0.4244 0.080 Uiso 1 1 calc R U . . .
H47B H 0.3921 0.8244 0.4717 0.080 Uiso 1 1 calc R U . . .
H47C H 0.3105 0.8713 0.5223 0.080 Uiso 1 1 calc R U . . .
C48 C 0.29702(15) 0.64965(13) 0.43300(13) 0.0502(5) Uani 1 1 d . . . . .
H48A H 0.2798 0.5892 0.4510 0.075 Uiso 1 1 calc R U . . .
H48B H 0.3686 0.6567 0.4234 0.075 Uiso 1 1 calc R U . . .
H48C H 0.2523 0.6529 0.3807 0.075 Uiso 1 1 calc R U . . .
C49 C 0.47141(10) 0.62763(9) 0.76736(8) 0.0225(2) Uani 1 1 d . . . . .
C50 C 0.48179(10) 0.62621(9) 0.85461(9) 0.0253(3) Uani 1 1 d . . . . .
C51 C 0.57949(11) 0.64776(10) 0.90174(10) 0.0307(3) Uani 1 1 d . . . . .
H51 H 0.5876 0.6474 0.9608 0.037 Uiso 1 1 calc R U . . .
C52 C 0.66444(11) 0.66954(10) 0.86376(11) 0.0337(3) Uani 1 1 d . . . . .
H52 H 0.7304 0.6835 0.8967 0.040 Uiso 1 1 calc R U . . .
C53 C 0.65365(11) 0.67106(10) 0.77806(10) 0.0323(3) Uani 1 1 d . . . . .
H53 H 0.7126 0.6862 0.7526 0.039 Uiso 1 1 calc R U . . .
C54 C 0.55775(10) 0.65068(9) 0.72817(9) 0.0266(3) Uani 1 1 d . . . . .
C55 C 0.39017(11) 0.59663(10) 0.89652(9) 0.0297(3) Uani 1 1 d . . . . .
H55 H 0.3271 0.6047 0.8587 0.036 Uiso 1 1 calc R U . . .
C56 C 0.39011(14) 0.65615(14) 0.98185(11) 0.0445(4) Uani 1 1 d . . . . .
H56A H 0.4489 0.6467 1.0215 0.067 Uiso 1 1 calc R U . . .
H56B H 0.3266 0.6378 1.0036 0.067 Uiso 1 1 calc R U . . .
H56C H 0.3948 0.7221 0.9751 0.067 Uiso 1 1 calc R U . . .
C57 C 0.38475(13) 0.49271(12) 0.90429(11) 0.0409(4) Uani 1 1 d . . . . .
H57A H 0.3754 0.4557 0.8479 0.061 Uiso 1 1 calc R U . . .
H57B H 0.3269 0.4746 0.9331 0.061 Uiso 1 1 calc R U . . .
H57C H 0.4485 0.4816 0.9368 0.061 Uiso 1 1 calc R U . . .
C58 C 0.54893(12) 0.65244(11) 0.63365(10) 0.0341(3) Uani 1 1 d . . . . .
H58 H 0.4748 0.6367 0.6095 0.041 Uiso 1 1 calc R U . . .
C59 C 0.60579(18) 0.57802(18) 0.59174(14) 0.0665(6) Uani 1 1 d . . . . .
H59A H 0.5950 0.5770 0.5306 0.100 Uiso 1 1 calc R U . . .
H59B H 0.5797 0.5169 0.6045 0.100 Uiso 1 1 calc R U . . .
H59C H 0.6792 0.5924 0.6132 0.100 Uiso 1 1 calc R U . . .
C60 C 0.5853(2) 0.74863(16) 0.61474(14) 0.0752(8) Uani 1 1 d . . . . .
H60A H 0.5459 0.7943 0.6413 0.113 Uiso 1 1 calc R U . . .
H60B H 0.5752 0.7480 0.5536 0.113 Uiso 1 1 calc R U . . .
H60C H 0.6582 0.7657 0.6371 0.113 Uiso 1 1 calc R U . . .
C61 C 0.10979(16) 0.49946(15) 0.85899(14) 0.0540(5) Uani 1 1 d . . . . .
H61 H 0.1050 0.5580 0.8406 0.065 Uiso 1 1 calc R U . . .
C62 C 0.10527(15) 0.49166(13) 0.94144(13) 0.0481(4) Uani 1 1 d . . . . .
H62 H 0.0981 0.5447 0.9803 0.058 Uiso 1 1 calc R U . . .
C63 C 0.11114(14) 0.40680(13) 0.96820(13) 0.0472(4) Uani 1 1 d . . . . .
H63 H 0.1069 0.4012 1.0254 0.057 Uiso 1 1 calc R U . . .
C64 C 0.12307(15) 0.33052(13) 0.91322(15) 0.0530(5) Uani 1 1 d . . . . .
H64 H 0.1274 0.2722 0.9322 0.064 Uiso 1 1 calc R U . . .
C65 C 0.12880(16) 0.33831(16) 0.82993(16) 0.0628(6) Uani 1 1 d . . . . .
H65 H 0.1379 0.2857 0.7914 0.075 Uiso 1 1 calc R U . . .
C66 C 0.12105(17) 0.42436(17) 0.80280(13) 0.0591(5) Uani 1 1 d . . . . .
H66 H 0.1236 0.4304 0.7454 0.071 Uiso 1 1 calc R U . . .
C70A C 0.5960(7) 0.3293(7) 0.7817(8) 0.061(4) Uani 0.375(15) 1 d DG . P B 1
H70A H 0.5234 0.3178 0.7696 0.073 Uiso 0.375(15) 1 calc R U P B 1
C71A C 0.6454(4) 0.4205(5) 0.7991(7) 0.0381(18) Uani 0.375(15) 1 d DG . P B 1
H71A H 0.6065 0.4712 0.7989 0.046 Uiso 0.375(15) 1 calc R U P B 1
C72A C 0.7517(4) 0.4374(6) 0.8168(5) 0.0446(19) Uani 0.375(15) 1 d DG . P B 1
H72A H 0.7854 0.4997 0.8287 0.053 Uiso 0.375(15) 1 calc R U P B 1
C73A C 0.8085(7) 0.3631(10) 0.8171(5) 0.073(5) Uani 0.375(15) 1 d DG . P B 1
H73A H 0.8811 0.3747 0.8292 0.088 Uiso 0.375(15) 1 calc R U P B 1
C74A C 0.7591(13) 0.2720(8) 0.7998(7) 0.089(7) Uani 0.375(15) 1 d DG . P B 1
H74A H 0.7980 0.2213 0.8000 0.107 Uiso 0.375(15) 1 calc R U P B 1
C75A C 0.6528(13) 0.2551(5) 0.7821(8) 0.075(6) Uani 0.375(15) 1 d DG . P B 1
H75A H 0.6191 0.1928 0.7702 0.089 Uiso 0.375(15) 1 calc R U P B 1
C70B C 0.7783(9) 0.4054(6) 0.8178(4) 0.082(3) Uani 0.625(15) 1 d D . P B 2
H70B H 0.8300 0.4578 0.8324 0.099 Uiso 0.625(15) 1 calc R U P B 2
C71B C 0.8058(6) 0.3164(7) 0.8096(5) 0.069(2) Uani 0.625(15) 1 d D . P B 2
H71B H 0.8756 0.3062 0.8181 0.083 Uiso 0.625(15) 1 calc R U P B 2
C72B C 0.7273(5) 0.2432(5) 0.7886(6) 0.0462(12) Uani 0.625(15) 1 d D . P B 2
H72B H 0.7438 0.1812 0.7833 0.055 Uiso 0.625(15) 1 calc R U P B 2
C73B C 0.6261(5) 0.2568(4) 0.7751(5) 0.0396(11) Uani 0.625(15) 1 d D . P B 2
H73B H 0.5735 0.2051 0.7597 0.047 Uiso 0.625(15) 1 calc R U P B 2
C74B C 0.6026(6) 0.3461(6) 0.7842(5) 0.061(2) Uani 0.625(15) 1 d D . P B 2
H74B H 0.5331 0.3569 0.7757 0.073 Uiso 0.625(15) 1 calc R U P B 2
C75B C 0.6786(11) 0.4190(4) 0.8054(5) 0.082(3) Uani 0.625(15) 1 d D . P B 2
H75B H 0.6616 0.4808 0.8117 0.098 Uiso 0.625(15) 1 calc R U P B 2
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'
As As 0.0499 2.0058 '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 As1A As2A 96.61(3) . . ?
C31 As2A As1A 108.62(4) . . ?
C31 As2B As1B 101.1(2) . . ?
C1 As1B As2B 105.32(19) . . ?
C2 C1 C6 118.60(10) . . ?
C2 C1 As1B 110.02(16) . . ?
C6 C1 As1B 131.34(16) . . ?
C2 C1 As1A 117.95(8) . . ?
C6 C1 As1A 122.84(8) . . ?
C3 C2 C1 119.86(11) . . ?
C3 C2 C7 116.09(10) . . ?
C1 C2 C7 123.97(10) . . ?
C4 C3 C2 121.04(11) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.39(11) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.07(12) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.85(11) . . ?
C5 C6 C19 117.62(11) . . ?
C1 C6 C19 122.48(11) . . ?
C12 C7 C8 120.64(12) . . ?
C12 C7 C2 119.22(11) . . ?
C8 C7 C2 119.66(11) . . ?
C9 C8 C7 118.40(12) . . ?
C9 C8 C13 119.60(12) . . ?
C7 C8 C13 121.99(11) . . ?
C10 C9 C8 121.22(14) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.14(13) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 121.13(14) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 118.42(13) . . ?
C11 C12 C16 119.42(12) . . ?
C7 C12 C16 122.03(12) . . ?
C8 C13 C15 111.04(11) . . ?
C8 C13 C14 111.46(13) . . ?
C15 C13 C14 110.42(13) . . ?
C8 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C18 110.78(12) . . ?
C12 C16 C17 112.77(14) . . ?
C18 C16 C17 109.91(14) . . ?
C12 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
C17 C16 H16 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 121.09(11) . . ?
C20 C19 C6 119.75(11) . . ?
C24 C19 C6 119.05(11) . . ?
C21 C20 C19 118.33(12) . . ?
C21 C20 C25 120.19(12) . . ?
C19 C20 C25 121.46(11) . . ?
C22 C21 C20 120.88(13) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 120.40(13) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.04(13) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 118.18(13) . . ?
C23 C24 C28 120.78(12) . . ?
C19 C24 C28 120.86(12) . . ?
C20 C25 C26 113.22(12) . . ?
C20 C25 C27 111.09(12) . . ?
C26 C25 C27 109.34(12) . . ?
C20 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C24 114.53(14) . . ?
C29 C28 C30 109.75(15) . . ?
C24 C28 C30 110.03(13) . . ?
C29 C28 H28 107.4 . . ?
C24 C28 H28 107.4 . . ?
C30 C28 H28 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 118.11(11) . . ?
C32 C31 As2B 128.95(13) . . ?
C36 C31 As2B 109.84(13) . . ?
C32 C31 As2A 128.13(9) . . ?
C36 C31 As2A 113.34(9) . . ?
C33 C32 C31 119.65(11) . . ?
C33 C32 C37 115.19(11) . . ?
C31 C32 C37 125.03(11) . . ?
C34 C33 C32 121.61(12) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 119.14(12) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 120.95(12) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 120.24(12) . . ?
C35 C36 C49 115.61(11) . . ?
C31 C36 C49 123.89(11) . . ?
C38 C37 C42 120.93(12) . . ?
C38 C37 C32 119.72(11) . . ?
C42 C37 C32 118.89(11) . . ?
C39 C38 C37 118.54(13) . . ?
C39 C38 C43 120.53(13) . . ?
C37 C38 C43 120.93(12) . . ?
C40 C39 C38 120.70(15) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 120.46(14) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 121.04(14) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C37 118.31(13) . . ?
C41 C42 C46 120.49(13) . . ?
C37 C42 C46 121.16(12) . . ?
C38 C43 C44 111.37(13) . . ?
C38 C43 C45 112.39(12) . . ?
C44 C43 C45 109.92(13) . . ?
C38 C43 H43 107.6 . . ?
C44 C43 H43 107.6 . . ?
C45 C43 H43 107.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C46 C42 111.53(13) . . ?
C48 C46 C47 109.79(14) . . ?
C42 C46 C47 113.39(14) . . ?
C48 C46 H46 107.3 . . ?
C42 C46 H46 107.3 . . ?
C47 C46 H46 107.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 120.80(12) . . ?
C50 C49 C36 120.83(12) . . ?
C54 C49 C36 117.93(12) . . ?
C51 C50 C49 118.54(13) . . ?
C51 C50 C55 120.25(13) . . ?
C49 C50 C55 121.11(12) . . ?
C52 C51 C50 121.01(14) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C53 C52 C51 120.14(13) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 121.16(14) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C53 C54 C49 118.34(14) . . ?
C53 C54 C58 119.67(13) . . ?
C49 C54 C58 121.98(13) . . ?
C50 C55 C56 112.93(13) . . ?
C50 C55 C57 109.86(12) . . ?
C56 C55 C57 111.28(13) . . ?
C50 C55 H55 107.5 . . ?
C56 C55 H55 107.5 . . ?
C57 C55 H55 107.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 C54 111.70(14) . . ?
C60 C58 C59 111.70(18) . . ?
C54 C58 C59 110.62(15) . . ?
C60 C58 H58 107.5 . . ?
C54 C58 H58 107.5 . . ?
C59 C58 H58 107.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 120.80(19) . . ?
C66 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C61 C62 C63 119.82(19) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C64 C63 C62 120.54(18) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 119.84(18) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C64 C65 C66 119.36(19) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C61 C66 C65 119.6(2) . . ?
C61 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C71A C70A C75A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C75A C70A H70A 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C73A C72A C71A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C74A C73A C72A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C73A C74A C75A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C74A C75A C70A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C70A C75A H75A 120.0 . . ?
C75B C70B C71B 121.0(5) . . ?
C75B C70B H70B 119.5 . . ?
C71B C70B H70B 119.5 . . ?
C72B C71B C70B 116.8(7) . . ?
C72B C71B H71B 121.6 . . ?
C70B C71B H71B 121.6 . . ?
C73B C72B C71B 122.3(7) . . ?
C73B C72B H72B 118.8 . . ?
C71B C72B H72B 118.8 . . ?
C74B C73B C72B 118.7(5) . . ?
C74B C73B H73B 120.6 . . ?
C72B C73B H73B 120.6 . . ?
C75B C74B C73B 119.9(5) . . ?
C75B C74B H74B 120.1 . . ?
C73B C74B H74B 120.1 . . ?
C70B C75B C74B 121.2(5) . . ?
C70B C75B H75B 119.4 . . ?
C74B C75B H75B 119.4 . . ?
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
As1A C1 1.9929(12) . ?
As1A As2A 2.2659(3) . ?
As2A C31 1.9764(12) . ?
As2B C31 1.956(3) . ?
As2B As1B 2.355(6) . ?
As1B C1 1.948(4) . ?
C1 C2 1.4101(16) . ?
C1 C6 1.4125(16) . ?
C2 C3 1.3965(17) . ?
C2 C7 1.5013(17) . ?
C3 C4 1.3834(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3841(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.3953(17) . ?
C5 H5 0.9500 . ?
C6 C19 1.4978(16) . ?
C7 C12 1.4094(18) . ?
C7 C8 1.4095(18) . ?
C8 C9 1.3985(18) . ?
C8 C13 1.5158(19) . ?
C9 C10 1.377(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3995(19) . ?
C11 H11 0.9500 . ?
C12 C16 1.521(2) . ?
C13 C15 1.525(2) . ?
C13 C14 1.530(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.523(2) . ?
C16 C17 1.523(2) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.4034(17) . ?
C19 C24 1.4150(17) . ?
C20 C21 1.3998(17) . ?
C20 C25 1.5198(18) . ?
C21 C22 1.382(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.3950(19) . ?
C23 H23 0.9500 . ?
C24 C28 1.521(2) . ?
C25 C26 1.5236(19) . ?
C25 C27 1.533(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.520(2) . ?
C28 C30 1.529(2) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.4148(17) . ?
C31 C36 1.4181(17) . ?
C32 C33 1.3982(17) . ?
C32 C37 1.4886(17) . ?
C33 C34 1.3833(19) . ?
C33 H33 0.9500 . ?
C34 C35 1.3845(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.3976(18) . ?
C35 H35 0.9500 . ?
C36 C49 1.5019(18) . ?
C37 C38 1.4078(19) . ?
C37 C42 1.4130(18) . ?
C38 C39 1.396(2) . ?
C38 C43 1.518(2) . ?
C39 C40 1.382(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(2) . ?
C41 H41 0.9500 . ?
C42 C46 1.521(2) . ?
C43 C44 1.530(2) . ?
C43 C45 1.531(2) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.517(2) . ?
C46 C47 1.523(2) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.4051(19) . ?
C49 C54 1.4117(19) . ?
C50 C51 1.3962(19) . ?
C50 C55 1.519(2) . ?
C51 C52 1.381(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.380(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(2) . ?
C53 H53 0.9500 . ?
C54 C58 1.524(2) . ?
C55 C56 1.528(2) . ?
C55 C57 1.535(2) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.518(3) . ?
C58 C59 1.526(2) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.360(3) . ?
C61 C62 1.364(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.375(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.365(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.398(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C70A C71A 1.3900 . ?
C70A C75A 1.3900 . ?
C70A H70A 0.9500 . ?
C71A C72A 1.3900 . ?
C71A H71A 0.9500 . ?
C72A C73A 1.3900 . ?
C72A H72A 0.9500 . ?
C73A C74A 1.3900 . ?
C73A H73A 0.9500 . ?
C74A C75A 1.3900 . ?
C74A H74A 0.9500 . ?
C75A H75A 0.9500 . ?
C70B C75B 1.354(9) . ?
C70B C71B 1.383(9) . ?
C70B H70B 0.9500 . ?
C71B C72B 1.379(7) . ?
C71B H71B 0.9500 . ?
C72B C73B 1.375(7) . ?
C72B H72B 0.9500 . ?
C73B C74B 1.368(6) . ?
C73B H73B 0.9500 . ?
C74B C75B 1.355(8) . ?
C74B H74B 0.9500 . ?
C75B H75B 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
C6 C1 C2 C3 -4.99(17) . . . . ?
As1B C1 C2 C3 172.96(17) . . . . ?
As1A C1 C2 C3 -176.27(9) . . . . ?
C6 C1 C2 C7 171.42(11) . . . . ?
As1B C1 C2 C7 -10.6(2) . . . . ?
As1A C1 C2 C7 0.14(15) . . . . ?
C1 C2 C3 C4 3.07(18) . . . . ?
C7 C2 C3 C4 -173.61(11) . . . . ?
C2 C3 C4 C5 0.8(2) . . . . ?
C3 C4 C5 C6 -2.7(2) . . . . ?
C4 C5 C6 C1 0.67(19) . . . . ?
C4 C5 C6 C19 178.09(12) . . . . ?
C2 C1 C6 C5 3.16(17) . . . . ?
As1B C1 C6 C5 -174.3(2) . . . . ?
As1A C1 C6 C5 173.98(9) . . . . ?
C2 C1 C6 C19 -174.13(11) . . . . ?
As1B C1 C6 C19 8.4(3) . . . . ?
As1A C1 C6 C19 -3.30(16) . . . . ?
C3 C2 C7 C12 95.71(14) . . . . ?
C1 C2 C7 C12 -80.82(15) . . . . ?
C3 C2 C7 C8 -76.44(15) . . . . ?
C1 C2 C7 C8 107.03(14) . . . . ?
C12 C7 C8 C9 -2.15(18) . . . . ?
C2 C7 C8 C9 169.89(11) . . . . ?
C12 C7 C8 C13 178.86(12) . . . . ?
C2 C7 C8 C13 -9.10(18) . . . . ?
C7 C8 C9 C10 0.87(19) . . . . ?
C13 C8 C9 C10 179.88(13) . . . . ?
C8 C9 C10 C11 1.1(2) . . . . ?
C9 C10 C11 C12 -1.7(2) . . . . ?
C10 C11 C12 C7 0.4(2) . . . . ?
C10 C11 C12 C16 -175.59(13) . . . . ?
C8 C7 C12 C11 1.51(19) . . . . ?
C2 C7 C12 C11 -170.56(11) . . . . ?
C8 C7 C12 C16 177.43(12) . . . . ?
C2 C7 C12 C16 5.36(18) . . . . ?
C9 C8 C13 C15 -62.50(17) . . . . ?
C7 C8 C13 C15 116.48(14) . . . . ?
C9 C8 C13 C14 61.06(16) . . . . ?
C7 C8 C13 C14 -119.95(14) . . . . ?
C11 C12 C16 C18 70.07(18) . . . . ?
C7 C12 C16 C18 -105.81(16) . . . . ?
C11 C12 C16 C17 -53.59(19) . . . . ?
C7 C12 C16 C17 130.53(15) . . . . ?
C5 C6 C19 C20 78.76(15) . . . . ?
C1 C6 C19 C20 -103.90(14) . . . . ?
C5 C6 C19 C24 -97.61(14) . . . . ?
C1 C6 C19 C24 79.74(15) . . . . ?
C24 C19 C20 C21 -2.41(18) . . . . ?
C6 C19 C20 C21 -178.71(11) . . . . ?
C24 C19 C20 C25 175.78(12) . . . . ?
C6 C19 C20 C25 -0.51(18) . . . . ?
C19 C20 C21 C22 0.3(2) . . . . ?
C25 C20 C21 C22 -177.89(13) . . . . ?
C20 C21 C22 C23 1.1(2) . . . . ?
C21 C22 C23 C24 -0.5(2) . . . . ?
C22 C23 C24 C19 -1.5(2) . . . . ?
C22 C23 C24 C28 173.76(14) . . . . ?
C20 C19 C24 C23 3.00(19) . . . . ?
C6 C19 C24 C23 179.32(12) . . . . ?
C20 C19 C24 C28 -172.27(12) . . . . ?
C6 C19 C24 C28 4.05(18) . . . . ?
C21 C20 C25 C26 -42.33(17) . . . . ?
C19 C20 C25 C26 139.51(13) . . . . ?
C21 C20 C25 C27 81.16(15) . . . . ?
C19 C20 C25 C27 -97.00(14) . . . . ?
C23 C24 C28 C29 39.4(2) . . . . ?
C19 C24 C28 C29 -145.41(16) . . . . ?
C23 C24 C28 C30 -84.72(18) . . . . ?
C19 C24 C28 C30 90.42(17) . . . . ?
C36 C31 C32 C33 6.02(18) . . . . ?
As2B C31 C32 C33 163.9(3) . . . . ?
As2A C31 C32 C33 -166.04(10) . . . . ?
C36 C31 C32 C37 -169.61(11) . . . . ?
As2B C31 C32 C37 -11.7(3) . . . . ?
As2A C31 C32 C37 18.33(18) . . . . ?
C31 C32 C33 C34 -2.62(19) . . . . ?
C37 C32 C33 C34 173.42(12) . . . . ?
C32 C33 C34 C35 -2.0(2) . . . . ?
C33 C34 C35 C36 3.1(2) . . . . ?
C34 C35 C36 C31 0.4(2) . . . . ?
C34 C35 C36 C49 -173.96(12) . . . . ?
C32 C31 C36 C35 -4.96(18) . . . . ?
As2B C31 C36 C35 -166.9(3) . . . . ?
As2A C31 C36 C35 168.24(10) . . . . ?
C32 C31 C36 C49 168.92(12) . . . . ?
As2B C31 C36 C49 7.0(3) . . . . ?
As2A C31 C36 C49 -17.88(16) . . . . ?
C33 C32 C37 C38 74.32(15) . . . . ?
C31 C32 C37 C38 -109.87(14) . . . . ?
C33 C32 C37 C42 -97.94(14) . . . . ?
C31 C32 C37 C42 77.86(16) . . . . ?
C42 C37 C38 C39 1.62(19) . . . . ?
C32 C37 C38 C39 -170.48(12) . . . . ?
C42 C37 C38 C43 -177.81(12) . . . . ?
C32 C37 C38 C43 10.09(18) . . . . ?
C37 C38 C39 C40 -0.2(2) . . . . ?
C43 C38 C39 C40 179.22(14) . . . . ?
C38 C39 C40 C41 -1.0(3) . . . . ?
C39 C40 C41 C42 0.8(3) . . . . ?
C40 C41 C42 C37 0.6(2) . . . . ?
C40 C41 C42 C46 178.27(14) . . . . ?
C38 C37 C42 C41 -1.80(19) . . . . ?
C32 C37 C42 C41 170.37(12) . . . . ?
C38 C37 C42 C46 -179.48(12) . . . . ?
C32 C37 C42 C46 -7.31(18) . . . . ?
C39 C38 C43 C44 -53.84(18) . . . . ?
C37 C38 C43 C44 125.58(14) . . . . ?
C39 C38 C43 C45 70.01(18) . . . . ?
C37 C38 C43 C45 -110.57(15) . . . . ?
C41 C42 C46 C48 -86.32(18) . . . . ?
C37 C42 C46 C48 91.31(16) . . . . ?
C41 C42 C46 C47 38.23(19) . . . . ?
C37 C42 C46 C47 -144.14(14) . . . . ?
C35 C36 C49 C50 -90.77(15) . . . . ?
C31 C36 C49 C50 95.09(15) . . . . ?
C35 C36 C49 C54 81.69(15) . . . . ?
C31 C36 C49 C54 -92.45(15) . . . . ?
C54 C49 C50 C51 -0.24(19) . . . . ?
C36 C49 C50 C51 172.01(12) . . . . ?
C54 C49 C50 C55 -176.79(12) . . . . ?
C36 C49 C50 C55 -4.55(19) . . . . ?
C49 C50 C51 C52 -0.4(2) . . . . ?
C55 C50 C51 C52 176.23(13) . . . . ?
C50 C51 C52 C53 0.5(2) . . . . ?
C51 C52 C53 C54 -0.1(2) . . . . ?
C52 C53 C54 C49 -0.5(2) . . . . ?
C52 C53 C54 C58 -179.60(13) . . . . ?
C50 C49 C54 C53 0.64(19) . . . . ?
C36 C49 C54 C53 -171.82(12) . . . . ?
C50 C49 C54 C58 179.76(12) . . . . ?
C36 C49 C54 C58 7.29(18) . . . . ?
C51 C50 C55 C56 43.40(18) . . . . ?
C49 C50 C55 C56 -140.10(13) . . . . ?
C51 C50 C55 C57 -81.48(16) . . . . ?
C49 C50 C55 C57 95.02(15) . . . . ?
C53 C54 C58 C60 -61.7(2) . . . . ?
C49 C54 C58 C60 119.19(19) . . . . ?
C53 C54 C58 C59 63.38(19) . . . . ?
C49 C54 C58 C59 -115.72(17) . . . . ?
C66 C61 C62 C63 -0.6(3) . . . . ?
C61 C62 C63 C64 1.0(3) . . . . ?
C62 C63 C64 C65 -0.3(3) . . . . ?
C63 C64 C65 C66 -0.8(3) . . . . ?
C62 C61 C66 C65 -0.5(3) . . . . ?
C64 C65 C66 C61 1.1(3) . . . . ?
C75A C70A C71A C72A 0.0 . . . . ?
C70A C71A C72A C73A 0.0 . . . . ?
C71A C72A C73A C74A 0.0 . . . . ?
C72A C73A C74A C75A 0.0 . . . . ?
C73A C74A C75A C70A 0.0 . . . . ?
C71A C70A C75A C74A 0.0 . . . . ?
C75B C70B C71B C72B -0.1(12) . . . . ?
C70B C71B C72B C73B 0.8(14) . . . . ?
C71B C72B C73B C74B -1.1(11) . . . . ?
C72B C73B C74B C75B 0.6(7) . . . . ?
C71B C70B C75B C74B -0.3(9) . . . . ?
C73B C74B C75B C70B 0.1(7) . . . . ?
