#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:45:52 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284200 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131558.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_7131558
loop_
_publ_author_name
'Wehmeyer, Frerk-Ulfert'
'Langer, Robert'
_publ_section_title
;
 A hampered oxidative addition of pre-coordinated pincer ligands can
 favour alternative pathways of activation.
;
_journal_issue                   40
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6004
_journal_page_last               6007
_journal_paper_doi               10.1039/d3cc00874f
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C50 H46 B P4 Pt, F6 P, 0.5(C7 H8)'
_chemical_formula_sum            'C53.5 H50 B F6 P5 Pt'
_chemical_formula_weight         1167.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-21
_audit_creation_method
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_audit_update_record
;
2023-02-22 deposited with the CCDC.	2023-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.88(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.728(2)
_cell_length_b                   26.813(5)
_cell_length_c                   17.242(3)
_cell_measurement_reflns_used    625
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      1.48
_cell_volume                     5285.5(17)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE & Cie, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE & Cie, 2016)'
_computing_data_reduction        'X-Area 1.90 (STOE & Cie, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44794
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.519
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.862
_exptl_absorpt_correction_T_max  0.5953
_exptl_absorpt_correction_T_min  0.2648
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 1.57 (STOE & Cie, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       needle
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.070
_refine_diff_density_min         -1.889
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         10384
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0591
_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)+(0.0365P)²+35.0411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8814
_reflns_number_total             10384
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00874f18.cif
_cod_data_source_block           frerk_xshape
_cod_depositor_comments
'Adding full bibliography for 7131557--7131558.cif.'
_cod_original_cell_volume        5285.5(19)
_cod_original_formula_sum        'C53.50 H50 B F6 P5 Pt'
_cod_database_code               7131558
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_max   0.673
_shelx_estimated_absorpt_t_min   0.394
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 C7S-C1S 
 1.51 with sigma of 0.02 
 C1S-C2S = C1S-C6S = C3S-C4S 
 1.39 with sigma of 0.02 
 C2S-C3S = C4S-C5S = C5S-C6S 
 1.38 with sigma of 0.02 
 C1S-C3S 
 2.42 with sigma of 0.04 
 C2S-C4S 
 2.39 with sigma of 0.04 
 C7S-C2S = C7S-C6S 
 2.52 with sigma of 0.04 
 C1S-C5S 
 2.41 with sigma of 0.04 
 C3S-C5S = C4S-C6S 
 2.4 with sigma of 0.04 
 C1S-C2S \\sim C2S-C3S \\sim C3S-C4S \\sim C4S-C5S \\sim C5S-C6S \\sim C6S-C1S 
 with sigma of 0.02 
 C1S-C5S \\sim C1S-C3S \\sim C6S-C4S \\sim C2S-C6S \\sim C3S-C5S \\sim C2S-C4S 
 with sigma of 0.04 
 C7S-C6S \\sim C7S-C2S 
 with sigma of 0.04 
3. Restrained planarity 
 C7S, C1S, C2S, C3S, C4S, C5S, C6S 
 with sigma of 0.1 
4. Uiso/Uaniso restraints and constraints 
C7S \\sim C1S \\sim C2S \\sim C3S \\sim C4S \\sim C5S \\sim C6S: within 2A with 
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A 
Uanis(C1A) = Uanis(C2A) = Uanis(C3A) = Uanis(C4A) = Uanis(C5A) = Uanis(C6A) 
5. Rigid body (RIGU) restrains 
 C7S, C1S, C2S, C3S, C4S, C5S, C6S 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
6. Others 
 Fixed Sof: C7S(0.5) H7SA(0.5) H7SB(0.5) H7SC(0.5) C1S(0.5) C2S(0.5) H2S(0.5) 
 C3S(0.5) H3S(0.5) C4S(0.5) H4S(0.5) C5S(0.5) H5S(0.5) C6S(0.5) H6S(0.5) 
7.a Secondary CH2 refined with riding coordinates: 
 C2(H2A,H2B), C1(H1A,H1B) 
7.b Aromatic/amide H refined with riding coordinates: 
 C48A(H48A), C45A(H45A), C27A(H27A), C30A(H30A), C44A(H44A), C26A(H26A), 
 C47A(H47A), C46A(H46A), C38A(H38A), C18A(H18A), C29A(H29A), C20A(H20A), 
 C32A(H32A), C36A(H36A), C2A(H2AA), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), 
 C14A(H14A), C33A(H33A), C34A(H34A), C28A(H28A), C16A(H16A), C39A(H39A), 
 C22A(H22A), C12A(H12A), C24A(H24A), C15A(H15A), C17A(H17A), C23A(H23A), 
 C21A(H21A), C42A(H42A), C35A(H35A), C8A(H8A), C11A(H11A), C10A(H10A), C9A(H9A), 
  C40A(H40A), C41A(H41A), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S) 
7.c Fitted hexagon refined as free rotating group: 
 C1A(C2A,C3A,C4A,C5A,C6A) 
7.d Idealised Me refined as rotating group: 
 C7S(H7SA,H7SB,H7SC) 
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.36262(2) 0.67324(2) 0.46462(2) 0.04178(10) Uani 1 1 d . . . . .
P1 P 0.41422(16) 0.75569(7) 0.46672(13) 0.0451(4) Uani 1 1 d . . . . .
P3 P 0.30637(15) 0.59143(7) 0.46349(13) 0.0446(4) Uani 1 1 d . . . . .
P4 P 0.52122(15) 0.62228(8) 0.44101(13) 0.0458(4) Uani 1 1 d . . . . .
P2 P 0.19890(16) 0.76134(8) 0.52477(13) 0.0476(5) Uani 1 1 d . . . . .
P5 P 0.5920(2) 0.60162(13) 0.76236(17) 0.0755(8) Uani 1 1 d . . . . .
F4 F 0.5607(6) 0.5525(2) 0.7107(5) 0.102(2) Uani 1 1 d . . . . .
F5 F 0.7163(5) 0.6032(3) 0.7393(4) 0.106(2) Uani 1 1 d . . . . .
F1 F 0.6213(6) 0.6542(3) 0.8093(4) 0.106(2) Uani 1 1 d . . . . .
F2 F 0.4690(5) 0.6008(3) 0.7855(4) 0.108(2) Uani 1 1 d . . . . .
F6 F 0.5364(6) 0.6326(3) 0.6852(4) 0.0951(19) Uani 1 1 d . . . . .
C25A C 0.2418(6) 0.5636(3) 0.5390(5) 0.0494(18) Uani 1 1 d . . . . .
C43A C 0.6771(6) 0.6193(3) 0.4855(5) 0.0447(17) Uani 1 1 d . . . . .
C48A C 0.7560(6) 0.6424(4) 0.4469(5) 0.060(2) Uani 1 1 d . . . . .
H48A H 0.728042 0.658971 0.397657 0.071 Uiso 1 1 calc R U . . .
C19A C 0.0580(6) 0.7921(3) 0.5102(5) 0.0526(19) Uani 1 1 d . . . . .
C31A C 0.2191(6) 0.5697(3) 0.3695(5) 0.0521(19) Uani 1 1 d . . . . .
C45A C 0.8413(7) 0.5948(4) 0.5902(5) 0.065(2) Uani 1 1 d . . . . .
H45A H 0.870588 0.578534 0.639501 0.079 Uiso 1 1 calc R U . . .
C27A C 0.2258(9) 0.5627(4) 0.6760(6) 0.076(3) Uani 1 1 d . . . . .
H27A H 0.243366 0.577412 0.727453 0.091 Uiso 1 1 calc R U . . .
C30A C 0.1721(7) 0.5215(3) 0.5249(5) 0.056(2) Uani 1 1 d . . . . .
H30A H 0.154127 0.506972 0.473310 0.068 Uiso 1 1 calc R U . . .
C13A C 0.2669(6) 0.7692(3) 0.6288(5) 0.0524(19) Uani 1 1 d . . . . .
F3 F 0.6480(8) 0.5735(5) 0.8391(5) 0.166(4) Uani 1 1 d . . . . .
C44A C 0.7212(6) 0.5966(4) 0.5588(5) 0.057(2) Uani 1 1 d . . . . .
H44A H 0.668952 0.582376 0.587515 0.069 Uiso 1 1 calc R U . . .
C2 C 0.4558(6) 0.5664(3) 0.4771(5) 0.0509(18) Uani 1 1 d . . . . .
H2A H 0.459397 0.536656 0.443708 0.061 Uiso 1 1 calc R U . . .
H2B H 0.491431 0.558761 0.533497 0.061 Uiso 1 1 calc R U . . .
C26A C 0.2713(7) 0.5830(4) 0.6155(5) 0.060(2) Uani 1 1 d . . . . .
H26A H 0.323451 0.610499 0.626417 0.072 Uiso 1 1 calc R U . . .
C7A C 0.5264(7) 0.7730(3) 0.5541(5) 0.055(2) Uani 1 1 d . . . . .
C47A C 0.8744(7) 0.6412(4) 0.4803(6) 0.061(2) Uani 1 1 d . . . . .
H47A H 0.927021 0.657809 0.454315 0.073 Uiso 1 1 calc R U . . .
C1 C 0.2886(6) 0.7964(3) 0.4703(5) 0.0512(18) Uani 1 1 d . . . . .
H1A H 0.315518 0.828067 0.498040 0.061 Uiso 1 1 calc R U . . .
H1B H 0.243803 0.804240 0.415897 0.061 Uiso 1 1 calc R U . . .
B1 B 0.1908(7) 0.6956(4) 0.4813(6) 0.052(2) Uani 1 1 d . . . . .
C46A C 0.9175(6) 0.6164(3) 0.5503(5) 0.058(2) Uani 1 1 d . . . . .
H46A H 0.999471 0.614270 0.571032 0.069 Uiso 1 1 calc R U . . .
C38A C 0.5641(8) 0.5640(4) 0.3147(6) 0.068(2) Uani 1 1 d . . . . .
H38A H 0.601094 0.540946 0.354159 0.082 Uiso 1 1 calc R U . . .
C18A C 0.3346(7) 0.7318(4) 0.6703(5) 0.064(2) Uani 1 1 d . . . . .
H18A H 0.341087 0.700641 0.645491 0.076 Uiso 1 1 calc R U . . .
C29A C 0.1279(7) 0.5001(4) 0.5862(6) 0.063(2) Uani 1 1 d . . . . .
H29A H 0.079736 0.471301 0.576117 0.076 Uiso 1 1 calc R U . . .
C20A C -0.0293(7) 0.7666(4) 0.5377(6) 0.066(2) Uani 1 1 d . . . . .
H20A H -0.011764 0.736004 0.565523 0.079 Uiso 1 1 calc R U . . .
C32A C 0.1117(7) 0.5916(4) 0.3410(6) 0.062(2) Uani 1 1 d . . . . .
H32A H 0.086640 0.617598 0.370838 0.075 Uiso 1 1 calc R U . . .
C36A C 0.2543(8) 0.5317(4) 0.3248(6) 0.070(2) Uani 1 1 d . . . . .
H36A H 0.327960 0.515957 0.342898 0.084 Uiso 1 1 calc R U . . .
C1A C 0.4695(6) 0.7782(3) 0.3828(4) 0.0977(17) Uani 1 1 d G . . . .
C2A C 0.4002(5) 0.8049(3) 0.3208(5) 0.0977(17) Uani 1 1 d G . . . .
H2AA H 0.322648 0.813867 0.322970 0.117 Uiso 1 1 calc R U . . .
C3A C 0.4445(5) 0.8186(3) 0.2555(4) 0.0977(17) Uani 1 1 d G . . . .
H3A H 0.397151 0.836875 0.213032 0.117 Uiso 1 1 calc R U . . .
C4A C 0.5580(6) 0.8055(3) 0.2522(4) 0.0977(17) Uani 1 1 d G . . . .
H4A H 0.588274 0.814856 0.207584 0.117 Uiso 1 1 calc R U . . .
C5A C 0.6273(5) 0.7788(3) 0.3143(5) 0.0977(17) Uani 1 1 d G . . . .
H5A H 0.704896 0.769829 0.312074 0.117 Uiso 1 1 calc R U . . .
C6A C 0.5830(5) 0.7651(3) 0.3796(4) 0.0977(17) Uani 1 1 d G . . . .
H6A H 0.630396 0.746821 0.422013 0.117 Uiso 1 1 calc R U . . .
C37A C 0.5172(6) 0.6084(3) 0.3375(5) 0.054(2) Uani 1 1 d . . . . .
C14A C 0.2546(9) 0.8142(4) 0.6679(6) 0.070(3) Uani 1 1 d . . . . .
H14A H 0.206865 0.839985 0.639992 0.084 Uiso 1 1 calc R U . . .
C33A C 0.0399(8) 0.5767(4) 0.2704(6) 0.075(3) Uani 1 1 d . . . . .
H33A H -0.033378 0.592669 0.251420 0.089 Uiso 1 1 calc R U . . .
C34A C 0.0745(9) 0.5390(4) 0.2279(6) 0.075(3) Uani 1 1 d . . . . .
H34A H 0.024307 0.527667 0.180080 0.090 Uiso 1 1 calc R U . . .
C28A C 0.1543(8) 0.5208(4) 0.6612(6) 0.070(3) Uani 1 1 d . . . . .
H28A H 0.123716 0.506484 0.702750 0.084 Uiso 1 1 calc R U . . .
C16A C 0.3812(9) 0.7842(5) 0.7851(7) 0.083(3) Uani 1 1 d . . . . .
H16A H 0.421943 0.789480 0.838561 0.100 Uiso 1 1 calc R U . . .
C39A C 0.5568(11) 0.5537(5) 0.2362(7) 0.091(3) Uani 1 1 d . . . . .
H39A H 0.588568 0.523604 0.221006 0.109 Uiso 1 1 calc R U . . .
C22A C -0.1655(10) 0.8326(5) 0.4842(8) 0.098(4) Uani 1 1 d . . . . .
H22A H -0.241220 0.846987 0.475699 0.117 Uiso 1 1 calc R U . . .
C12A C 0.5790(8) 0.7361(5) 0.6050(6) 0.080(3) Uani 1 1 d . . . . .
H12A H 0.560621 0.702136 0.592020 0.097 Uiso 1 1 calc R U . . .
C24A C 0.0325(8) 0.8376(4) 0.4703(6) 0.071(3) Uani 1 1 d . . . . .
H24A H 0.091342 0.855454 0.451847 0.085 Uiso 1 1 calc R U . . .
C15A C 0.3104(11) 0.8215(5) 0.7454(7) 0.089(3) Uani 1 1 d . . . . .
H15A H 0.300658 0.851764 0.771739 0.106 Uiso 1 1 calc R U . . .
C17A C 0.3940(8) 0.7398(5) 0.7491(6) 0.082(3) Uani 1 1 d . . . . .
H17A H 0.442879 0.714541 0.777499 0.099 Uiso 1 1 calc R U . . .
C23A C -0.0802(9) 0.8560(5) 0.4582(6) 0.085(3) Uani 1 1 d . . . . .
H23A H -0.097920 0.886582 0.430266 0.102 Uiso 1 1 calc R U . . .
C21A C -0.1428(8) 0.7864(5) 0.5242(7) 0.088(4) Uani 1 1 d . . . . .
H21A H -0.203186 0.769109 0.541554 0.105 Uiso 1 1 calc R U . . .
C42A C 0.4649(8) 0.6419(5) 0.2791(6) 0.077(3) Uani 1 1 d . . . . .
H42A H 0.432791 0.672020 0.293700 0.092 Uiso 1 1 calc R U . . .
C35A C 0.1822(10) 0.5173(4) 0.2546(6) 0.078(3) Uani 1 1 d . . . . .
H35A H 0.207133 0.491869 0.223787 0.094 Uiso 1 1 calc R U . . .
C8A C 0.5562(9) 0.8227(4) 0.5707(9) 0.090(4) Uani 1 1 d . . . . .
H8A H 0.522960 0.848498 0.534986 0.108 Uiso 1 1 calc R U . . .
C11A C 0.6583(10) 0.7476(7) 0.6751(7) 0.109(5) Uani 1 1 d . . . . .
H11A H 0.693739 0.721905 0.710261 0.131 Uiso 1 1 calc R U . . .
C10A C 0.6843(11) 0.7953(9) 0.6926(9) 0.125(7) Uani 1 1 d . . . . .
H10A H 0.736860 0.803303 0.741411 0.150 Uiso 1 1 calc R U . . .
C9A C 0.6368(11) 0.8335(6) 0.6416(11) 0.114(6) Uani 1 1 d . . . . .
H9A H 0.658852 0.867059 0.654677 0.137 Uiso 1 1 calc R U . . .
C40A C 0.5026(10) 0.5875(6) 0.1786(7) 0.098(4) Uani 1 1 d . . . . .
H40A H 0.495488 0.580000 0.123864 0.118 Uiso 1 1 calc R U . . .
C41A C 0.4591(10) 0.6318(6) 0.2005(7) 0.101(4) Uani 1 1 d . . . . .
H41A H 0.425143 0.655447 0.160986 0.122 Uiso 1 1 calc R U . . .
H1C H 0.148(7) 0.708(3) 0.416(5) 0.06(2) Uiso 1 1 d . . . . .
H1D H 0.149(6) 0.666(3) 0.516(4) 0.041(19) Uiso 1 1 d . . . . .
C7S C -0.164(2) 1.0160(11) 0.4818(18) 0.180(13) Uani 0.5 1 d D U P . .
H7SA H -0.177182 1.047386 0.451985 0.271 Uiso 0.5 1 calc R U P . .
H7SB H -0.096961 0.998562 0.468668 0.271 Uiso 0.5 1 calc R U P . .
H7SC H -0.146680 1.023171 0.538997 0.271 Uiso 0.5 1 calc R U P . .
C1S C -0.268(2) 0.9846(8) 0.4607(11) 0.158(10) Uani 0.5 1 d D U P . .
C2S C -0.338(3) 0.9766(11) 0.5128(13) 0.192(12) Uani 0.5 1 d D U P . .
H2S H -0.313844 0.988694 0.565782 0.230 Uiso 0.5 1 calc R U P . .
C3S C -0.441(3) 0.9516(13) 0.4903(17) 0.201(12) Uani 0.5 1 d D U P . .
H3S H -0.494081 0.951562 0.524414 0.241 Uiso 0.5 1 calc R U P . .
C4S C -0.469(2) 0.9264(10) 0.4195(16) 0.164(10) Uani 0.5 1 d D U P . .
H4S H -0.538082 0.906782 0.405411 0.196 Uiso 0.5 1 calc R U P . .
C5S C -0.393(2) 0.9307(9) 0.3702(12) 0.146(10) Uani 0.5 1 d D U P . .
H5S H -0.403101 0.910507 0.323981 0.175 Uiso 0.5 1 calc R U P . .
C6S C -0.304(2) 0.9642(10) 0.3876(11) 0.138(9) Uani 0.5 1 d D U P . .
H6S H -0.265759 0.973588 0.346742 0.166 Uiso 0.5 1 calc R U 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Pt Pt -1.7033 8.3905 '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
P1 Pt1 P4 109.76(7) . . ?
P3 Pt1 P1 178.43(6) . . ?
P3 Pt1 P4 71.80(7) . . ?
B1 Pt1 P1 88.9(3) . . ?
B1 Pt1 P3 89.5(3) . . ?
B1 Pt1 P4 161.2(3) . . ?
C7A P1 Pt1 113.4(3) . . ?
C7A P1 C1 104.8(4) . . ?
C1 P1 Pt1 111.2(3) . . ?
C1A P1 Pt1 116.6(3) . . ?
C1A P1 C7A 104.7(4) . . ?
C1A P1 C1 105.0(4) . . ?
C25A P3 Pt1 123.8(3) . . ?
C25A P3 C31A 105.6(4) . . ?
C25A P3 C2 107.3(4) . . ?
C31A P3 Pt1 114.9(3) . . ?
C31A P3 C2 109.2(4) . . ?
C2 P3 Pt1 94.8(3) . . ?
C43A P4 Pt1 133.9(3) . . ?
C43A P4 C2 106.0(4) . . ?
C2 P4 Pt1 90.5(2) . . ?
C37A P4 Pt1 115.5(3) . . ?
C37A P4 C43A 102.0(3) . . ?
C37A P4 C2 104.1(4) . . ?
C19A P2 C1 107.8(4) . . ?
C19A P2 B1 113.7(4) . . ?
C13A P2 C19A 105.8(4) . . ?
C13A P2 C1 105.9(4) . . ?
C13A P2 B1 118.0(4) . . ?
C1 P2 B1 105.0(4) . . ?
F4 P5 F5 89.5(4) . . ?
F4 P5 F1 175.8(5) . . ?
F5 P5 F1 89.8(4) . . ?
F2 P5 F4 91.2(4) . . ?
F2 P5 F5 179.2(5) . . ?
F2 P5 F1 89.5(4) . . ?
F2 P5 F6 89.6(4) . . ?
F6 P5 F4 87.9(4) . . ?
F6 P5 F5 90.2(4) . . ?
F6 P5 F1 88.0(4) . . ?
F3 P5 F4 94.4(6) . . ?
F3 P5 F5 89.3(4) . . ?
F3 P5 F1 89.7(6) . . ?
F3 P5 F2 90.9(5) . . ?
F3 P5 F6 177.6(6) . . ?
C30A C25A P3 122.5(7) . . ?
C30A C25A C26A 119.1(8) . . ?
C26A C25A P3 118.3(6) . . ?
C48A C43A P4 119.3(6) . . ?
C44A C43A P4 122.4(5) . . ?
C44A C43A C48A 118.3(7) . . ?
C43A C48A H48A 119.9 . . ?
C47A C48A C43A 120.2(8) . . ?
C47A C48A H48A 119.9 . . ?
C20A C19A P2 116.3(7) . . ?
C20A C19A C24A 120.0(7) . . ?
C24A C19A P2 123.6(6) . . ?
C32A C31A P3 118.1(7) . . ?
C32A C31A C36A 118.3(8) . . ?
C36A C31A P3 123.6(7) . . ?
C44A C45A H45A 119.8 . . ?
C46A C45A H45A 119.8 . . ?
C46A C45A C44A 120.4(8) . . ?
C26A C27A H27A 120.1 . . ?
C26A C27A C28A 119.8(9) . . ?
C28A C27A H27A 120.1 . . ?
C25A C30A H30A 119.9 . . ?
C25A C30A C29A 120.3(8) . . ?
C29A C30A H30A 119.9 . . ?
C18A C13A P2 120.6(7) . . ?
C18A C13A C14A 119.0(9) . . ?
C14A C13A P2 120.4(7) . . ?
C43A C44A H44A 119.8 . . ?
C45A C44A C43A 120.4(7) . . ?
C45A C44A H44A 119.8 . . ?
P3 C2 P4 96.6(4) . . ?
P3 C2 H2A 112.4 . . ?
P3 C2 H2B 112.4 . . ?
P4 C2 H2A 112.4 . . ?
P4 C2 H2B 112.4 . . ?
H2A C2 H2B 110.0 . . ?
C25A C26A H26A 119.6 . . ?
C27A C26A C25A 120.8(8) . . ?
C27A C26A H26A 119.6 . . ?
C12A C7A P1 118.8(7) . . ?
C12A C7A C8A 120.1(10) . . ?
C8A C7A P1 121.0(9) . . ?
C48A C47A H47A 119.4 . . ?
C46A C47A C48A 121.1(8) . . ?
C46A C47A H47A 119.4 . . ?
P1 C1 H1A 110.6 . . ?
P1 C1 H1B 110.6 . . ?
P2 C1 P1 105.6(4) . . ?
P2 C1 H1A 110.6 . . ?
P2 C1 H1B 110.6 . . ?
H1A C1 H1B 108.8 . . ?
Pt1 B1 H1C 99(4) . . ?
Pt1 B1 H1D 113(4) . . ?
P2 B1 Pt1 109.8(4) . . ?
P2 B1 H1C 95(4) . . ?
P2 B1 H1D 114(4) . . ?
H1C B1 H1D 123(5) . . ?
C45A C46A C47A 119.5(7) . . ?
C45A C46A H46A 120.3 . . ?
C47A C46A H46A 120.3 . . ?
C37A C38A H38A 119.8 . . ?
C39A C38A H38A 119.8 . . ?
C39A C38A C37A 120.5(10) . . ?
C13A C18A H18A 120.0 . . ?
C13A C18A C17A 119.9(9) . . ?
C17A C18A H18A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A C30A 120.1(8) . . ?
C28A C29A H29A 120.0 . . ?
C19A C20A H20A 120.1 . . ?
C19A C20A C21A 119.8(9) . . ?
C21A C20A H20A 120.1 . . ?
C31A C32A H32A 119.3 . . ?
C33A C32A C31A 121.5(9) . . ?
C33A C32A H32A 119.3 . . ?
C31A C36A H36A 120.2 . . ?
C35A C36A C31A 119.7(9) . . ?
C35A C36A H36A 120.2 . . ?
C2A C1A P1 122.2(4) . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A P1 117.6(4) . . ?
C1A C2A H2AA 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2AA 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C38A C37A P4 121.6(7) . . ?
C42A C37A P4 119.6(7) . . ?
C42A C37A C38A 118.8(9) . . ?
C13A C14A H14A 119.5 . . ?
C15A C14A C13A 120.9(11) . . ?
C15A C14A H14A 119.5 . . ?
C32A C33A H33A 120.2 . . ?
C34A C33A C32A 119.6(9) . . ?
C34A C33A H33A 120.2 . . ?
C33A C34A H34A 120.1 . . ?
C33A C34A C35A 119.7(10) . . ?
C35A C34A H34A 120.1 . . ?
C27A C28A H28A 120.1 . . ?
C29A C28A C27A 119.8(9) . . ?
C29A C28A H28A 120.1 . . ?
C15A C16A H16A 119.3 . . ?
C17A C16A H16A 119.3 . . ?
C17A C16A C15A 121.4(11) . . ?
C38A C39A H39A 120.2 . . ?
C38A C39A C40A 119.6(11) . . ?
C40A C39A H39A 120.2 . . ?
C23A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0(9) . . ?
C21A C22A H22A 120.0 . . ?
C7A C12A H12A 119.5 . . ?
C7A C12A C11A 121.0(12) . . ?
C11A C12A H12A 119.5 . . ?
C19A C24A H24A 120.8 . . ?
C23A C24A C19A 118.5(9) . . ?
C23A C24A H24A 120.8 . . ?
C14A C15A C16A 119.1(11) . . ?
C14A C15A H15A 120.4 . . ?
C16A C15A H15A 120.4 . . ?
C18A C17A H17A 120.2 . . ?
C16A C17A C18A 119.6(11) . . ?
C16A C17A H17A 120.2 . . ?
C22A C23A C24A 122.8(10) . . ?
C22A C23A H23A 118.6 . . ?
C24A C23A H23A 118.6 . . ?
C20A C21A C22A 118.8(10) . . ?
C20A C21A H21A 120.6 . . ?
C22A C21A H21A 120.6 . . ?
C37A C42A H42A 119.7 . . ?
C41A C42A C37A 120.7(11) . . ?
C41A C42A H42A 119.7 . . ?
C36A C35A C34A 121.2(10) . . ?
C36A C35A H35A 119.4 . . ?
C34A C35A H35A 119.4 . . ?
C7A C8A H8A 121.0 . . ?
C7A C8A C9A 117.9(13) . . ?
C9A C8A H8A 121.0 . . ?
C12A C11A H11A 120.4 . . ?
C10A C11A C12A 119.1(15) . . ?
C10A C11A H11A 120.4 . . ?
C11A C10A H10A 119.1 . . ?
C11A C10A C9A 121.8(13) . . ?
C9A C10A H10A 119.1 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A C8A 120.1(13) . . ?
C10A C9A H9A 120.0 . . ?
C39A C40A H40A 119.8 . . ?
C41A C40A C39A 120.3(11) . . ?
C41A C40A H40A 119.8 . . ?
C42A C41A C40A 120.0(12) . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
C2S C1S C7S 121.2(15) . . ?
C6S C1S C7S 122.4(15) . . ?
C6S C1S C2S 116.3(14) . . ?
C1S C2S H2S 119.5 . . ?
C1S C2S C3S 121.0(15) . . ?
C3S C2S H2S 119.5 . . ?
C2S C3S H3S 119.3 . . ?
C2S C3S C4S 121.4(15) . . ?
C4S C3S H3S 119.3 . . ?
C3S C4S H4S 121.6 . . ?
C5S C4S C3S 116.8(14) . . ?
C5S C4S H4S 121.6 . . ?
C4S C5S H5S 120.1 . . ?
C6S C5S C4S 119.7(14) . . ?
C6S C5S H5S 120.1 . . ?
C1S C6S C5S 122.5(14) . . ?
C1S C6S H6S 118.7 . . ?
C5S C6S H6S 118.7 . . ?
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
Pt1 P1 2.290(2) . ?
Pt1 P3 2.289(2) . ?
Pt1 P4 2.4145(18) . ?
Pt1 B1 2.181(7) . ?
P1 C7A 1.825(9) . ?
P1 C1 1.846(7) . ?
P1 C1A 1.815(5) . ?
P3 C25A 1.808(8) . ?
P3 C31A 1.809(9) . ?
P3 C2 1.843(7) . ?
P4 C43A 1.820(7) . ?
P4 C2 1.853(8) . ?
P4 C37A 1.813(9) . ?
P2 C19A 1.814(7) . ?
P2 C13A 1.805(9) . ?
P2 C1 1.821(8) . ?
P2 B1 1.910(10) . ?
P5 F4 1.587(7) . ?
P5 F5 1.595(6) . ?
P5 F1 1.625(8) . ?
P5 F2 1.580(6) . ?
P5 F6 1.581(7) . ?
P5 F3 1.537(8) . ?
C25A C30A 1.383(11) . ?
C25A C26A 1.387(12) . ?
C43A C48A 1.399(10) . ?
C43A C44A 1.393(11) . ?
C48A H48A 0.9500 . ?
C48A C47A 1.380(11) . ?
C19A C20A 1.399(11) . ?
C19A C24A 1.400(12) . ?
C31A C32A 1.378(11) . ?
C31A C36A 1.394(12) . ?
C45A H45A 0.9500 . ?
C45A C44A 1.393(11) . ?
C45A C46A 1.371(12) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.385(12) . ?
C27A C28A 1.392(14) . ?
C30A H30A 0.9500 . ?
C30A C29A 1.400(11) . ?
C13A C18A 1.376(12) . ?
C13A C14A 1.407(12) . ?
C44A H44A 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C26A H26A 0.9500 . ?
C7A C12A 1.376(14) . ?
C7A C8A 1.391(13) . ?
C47A H47A 0.9500 . ?
C47A C46A 1.372(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
B1 H1C 1.17(9) . ?
B1 H1D 1.17(7) . ?
C46A H46A 0.9500 . ?
C38A H38A 0.9500 . ?
C38A C37A 1.404(12) . ?
C38A C39A 1.366(14) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.399(14) . ?
C29A H29A 0.9500 . ?
C29A C28A 1.378(13) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.403(12) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.376(13) . ?
C36A H36A 0.9500 . ?
C36A C35A 1.368(13) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C37A C42A 1.385(13) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.365(15) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.364(14) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.373(15) . ?
C28A H28A 0.9500 . ?
C16A H16A 0.9500 . ?
C16A C15A 1.380(17) . ?
C16A C17A 1.364(16) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.388(17) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.340(16) . ?
C22A C21A 1.412(16) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.386(15) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.382(12) . ?
C15A H15A 0.9500 . ?
C17A H17A 0.9500 . ?
C23A H23A 0.9500 . ?
C21A H21A 0.9500 . ?
C42A H42A 0.9500 . ?
C42A C41A 1.368(15) . ?
C35A H35A 0.9500 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.398(19) . ?
C11A H11A 0.9500 . ?
C11A C10A 1.33(2) . ?
C10A H10A 0.9500 . ?
C10A C9A 1.38(2) . ?
C9A H9A 0.9500 . ?
C40A H40A 0.9500 . ?
C40A C41A 1.380(18) . ?
C41A H41A 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C7S C1S 1.463(17) . ?
C1S C2S 1.359(12) . ?
C1S C6S 1.354(12) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.363(12) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.370(12) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.362(12) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.361(12) . ?
C6S H6S 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
Pt1 P1 C7A C12A 7.1(7) . . . . ?
Pt1 P1 C7A C8A -170.9(7) . . . . ?
Pt1 P1 C1 P2 31.1(5) . . . . ?
Pt1 P1 C1A C2A 100.6(5) . . . . ?
Pt1 P1 C1A C6A -75.4(5) . . . . ?
Pt1 P3 C25A C30A 156.5(6) . . . . ?
Pt1 P3 C25A C26A -28.8(8) . . . . ?
Pt1 P3 C31A C32A -62.9(7) . . . . ?
Pt1 P3 C31A C36A 117.7(7) . . . . ?
Pt1 P3 C2 P4 -21.4(3) . . . . ?
Pt1 P4 C43A C48A -99.7(7) . . . . ?
Pt1 P4 C43A C44A 77.2(8) . . . . ?
Pt1 P4 C2 P3 20.2(3) . . . . ?
Pt1 P4 C37A C38A -150.0(6) . . . . ?
Pt1 P4 C37A C42A 28.7(8) . . . . ?
P1 C7A C12A C11A -175.2(8) . . . . ?
P1 C7A C8A C9A 175.5(8) . . . . ?
P1 C1A C2A C3A -175.9(7) . . . . ?
P1 C1A C6A C5A 176.1(7) . . . . ?
P3 C25A C30A C29A 177.4(7) . . . . ?
P3 C25A C26A C27A -179.1(8) . . . . ?
P3 C31A C32A C33A -179.3(8) . . . . ?
P3 C31A C36A C35A 179.4(8) . . . . ?
P4 C43A C48A C47A 179.0(7) . . . . ?
P4 C43A C44A C45A 179.4(7) . . . . ?
P4 C37A C42A C41A -178.9(9) . . . . ?
P2 C19A C20A C21A -175.9(8) . . . . ?
P2 C19A C24A C23A 175.8(8) . . . . ?
P2 C13A C18A C17A 175.1(7) . . . . ?
P2 C13A C14A C15A -176.7(8) . . . . ?
C25A P3 C31A C32A 77.1(7) . . . . ?
C25A P3 C31A C36A -102.3(8) . . . . ?
C25A P3 C2 P4 -149.0(4) . . . . ?
C25A C30A C29A C28A -0.4(14) . . . . ?
C43A P4 C2 P3 156.5(4) . . . . ?
C43A P4 C37A C38A 57.5(8) . . . . ?
C43A P4 C37A C42A -123.7(7) . . . . ?
C43A C48A C47A C46A 1.7(15) . . . . ?
C48A C43A C44A C45A -3.6(13) . . . . ?
C48A C47A C46A C45A -3.7(15) . . . . ?
C19A P2 C13A C18A 143.7(7) . . . . ?
C19A P2 C13A C14A -38.5(8) . . . . ?
C19A P2 C1 P1 -166.5(4) . . . . ?
C19A C20A C21A C22A -1.4(17) . . . . ?
C19A C24A C23A C22A 1.1(19) . . . . ?
C31A P3 C25A C30A 21.1(8) . . . . ?
C31A P3 C25A C26A -164.2(7) . . . . ?
C31A P3 C2 P4 97.0(4) . . . . ?
C31A C32A C33A C34A 1.0(16) . . . . ?
C31A C36A C35A C34A -1.2(16) . . . . ?
C30A C25A C26A C27A -4.3(13) . . . . ?
C30A C29A C28A C27A -0.6(15) . . . . ?
C13A P2 C19A C20A -76.2(8) . . . . ?
C13A P2 C19A C24A 107.1(8) . . . . ?
C13A P2 C1 P1 80.6(5) . . . . ?
C13A C18A C17A C16A 2.1(14) . . . . ?
C13A C14A C15A C16A 1.1(15) . . . . ?
C44A C43A C48A C47A 1.9(13) . . . . ?
C44A C45A C46A C47A 1.9(15) . . . . ?
C2 P3 C25A C30A -95.3(7) . . . . ?
C2 P3 C25A C26A 79.4(7) . . . . ?
C2 P3 C31A C32A -167.9(7) . . . . ?
C2 P3 C31A C36A 12.7(9) . . . . ?
C2 P4 C43A C48A 153.5(7) . . . . ?
C2 P4 C43A C44A -29.5(8) . . . . ?
C2 P4 C37A C38A -52.6(8) . . . . ?
C2 P4 C37A C42A 126.2(7) . . . . ?
C26A C25A C30A C29A 2.8(13) . . . . ?
C26A C27A C28A C29A -0.9(16) . . . . ?
C7A P1 C1 P2 -91.9(5) . . . . ?
C7A P1 C1A C2A -133.1(6) . . . . ?
C7A P1 C1A C6A 50.9(6) . . . . ?
C7A C12A C11A C10A -0.6(17) . . . . ?
C7A C8A C9A C10A 0.1(17) . . . . ?
C1 P1 C7A C12A 128.7(7) . . . . ?
C1 P1 C7A C8A -49.4(8) . . . . ?
C1 P1 C1A C2A -23.0(6) . . . . ?
C1 P1 C1A C6A 161.0(5) . . . . ?
C1 P2 C19A C20A 170.8(7) . . . . ?
C1 P2 C19A C24A -5.8(9) . . . . ?
C1 P2 C13A C18A -102.0(7) . . . . ?
C1 P2 C13A C14A 75.8(7) . . . . ?
B1 P2 C19A C20A 54.9(8) . . . . ?
B1 P2 C19A C24A -121.8(9) . . . . ?
B1 P2 C13A C18A 15.1(8) . . . . ?
B1 P2 C13A C14A -167.0(6) . . . . ?
B1 P2 C1 P1 -44.9(5) . . . . ?
C46A C45A C44A C43A 1.7(15) . . . . ?
C38A C37A C42A C41A -0.1(15) . . . . ?
C38A C39A C40A C41A 1.7(19) . . . . ?
C18A C13A C14A C15A 1.2(13) . . . . ?
C20A C19A C24A C23A -0.7(15) . . . . ?
C32A C31A C36A C35A 0.0(14) . . . . ?
C32A C33A C34A C35A -2.2(16) . . . . ?
C36A C31A C32A C33A 0.1(14) . . . . ?
C1A P1 C7A C12A -121.1(7) . . . . ?
C1A P1 C7A C8A 60.9(8) . . . . ?
C1A P1 C1 P2 158.1(4) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C37A P4 C43A C48A 44.9(8) . . . . ?
C37A P4 C43A C44A -138.2(7) . . . . ?
C37A P4 C2 P3 -96.3(4) . . . . ?
C37A C38A C39A C40A 0.0(17) . . . . ?
C37A C42A C41A C40A 1.8(18) . . . . ?
C14A C13A C18A C17A -2.7(13) . . . . ?
C33A C34A C35A C36A 2.3(17) . . . . ?
C28A C27A C26A C25A 3.3(15) . . . . ?
C39A C38A C37A P4 178.0(8) . . . . ?
C39A C38A C37A C42A -0.8(14) . . . . ?
C39A C40A C41A C42A -3(2) . . . . ?
C12A C7A C8A C9A -2.5(14) . . . . ?
C12A C11A C10A C9A -2(2) . . . . ?
C24A C19A C20A C21A 0.9(15) . . . . ?
C15A C16A C17A C18A 0.2(16) . . . . ?
C17A C16A C15A C14A -1.8(16) . . . . ?
C23A C22A C21A C20A 2(2) . . . . ?
C21A C22A C23A C24A -2(2) . . . . ?
C8A C7A C12A C11A 2.8(14) . . . . ?
C11A C10A C9A C8A 2(2) . . . . ?
C7S C1S C2S C3S 173(2) . . . . ?
C7S C1S C6S C5S 172.7(19) . . . . ?
C1S C2S C3S C4S 11(5) . . . . ?
C2S C1S C6S C5S -11(3) . . . . ?
C2S C3S C4S C5S -5(5) . . . . ?
C3S C4S C5S C6S -9(4) . . . . ?
C4S C5S C6S C1S 17(4) . . . . ?
C6S C1S C2S C3S -3(3) . . . . ?
