#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:03:51 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293019 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715972.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_7715972
loop_
_publ_author_name
'Ziółkowska, Aleksandra'
'Prześniak-Welenc, Marta'
'Kruczyński, Tomasz'
'Gamer, Michael'
'Ponikiewski, Łukasz'
_publ_section_title
;
 From phosphanylphosphaalkenes to coordination copper and silver polymers
 containing P-P bonds.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9350
_journal_page_last               9357
_journal_paper_doi               10.1039/d4dt00987h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C50 H66 P4 S2, C7 H8'
_chemical_formula_sum            'C57 H74 P4 S2'
_chemical_formula_weight         947.16
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2024-02-09T09:27:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-04-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                105.193(3)
_cell_angle_beta                 94.859(3)
_cell_angle_gamma                101.727(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6607(4)
_cell_length_b                   17.1058(7)
_cell_length_c                   17.4524(7)
_cell_measurement_reflns_used    28602
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      2.18
_cell_measurement_wavelength     0.71073
_cell_volume                     2696.0(2)
_computing_cell_refinement
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area X-Red32 1.65.0.0 (STOE, 2018) 
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      ' 221 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31065
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.259
_diffrn_reflns_theta_min         1.489
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.007
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     585
_refine_ls_number_reflns         14459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0298P)²+6.8848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.151
_refine_ls_wR_factor_ref         0.1742
_reflns_Friedel_coverage         0
_reflns_number_gt                9914
_reflns_number_total             14459
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00987h2.cif
_cod_data_source_block           3c
_cod_depositor_comments
'Adding full bibliography for 7715966--7715972.cif.'
_cod_database_code               7715972
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.998
loop_
_symmetry_equiv_pos_as_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
C1 C 0.1120(3) 0.2312(2) 0.17094(18) 0.0237(6) Uani 1 1 d . . . . .
H1 H 0.075887 0.183951 0.193199 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2439(3) 0.2875(2) 0.22646(18) 0.0244(6) Uani 1 1 d . . . . .
C3 C 0.2903(4) 0.2694(2) 0.2960(2) 0.0313(7) Uani 1 1 d . . . . .
H3 H 0.2435 0.21923 0.305773 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4035(4) 0.3230(3) 0.3512(2) 0.0383(9) Uani 1 1 d . . . . .
H4 H 0.434048 0.309304 0.398162 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4723(4) 0.3967(3) 0.3381(2) 0.0389(9) Uani 1 1 d . . . . .
H5 H 0.548072 0.434341 0.376756 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4299(4) 0.4154(2) 0.2681(2) 0.0354(8) Uani 1 1 d . . . . .
H6 H 0.478372 0.465107 0.258104 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3168(3) 0.3612(2) 0.2131(2) 0.0290(7) Uani 1 1 d . . . . .
H7 H 0.288215 0.374329 0.165393 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1359(3) 0.1952(2) 0.08505(18) 0.0234(6) Uani 1 1 d . . . . .
C9 C 0.1412(3) 0.2386(2) 0.0276(2) 0.0288(7) Uani 1 1 d . . . . .
H9 H 0.127648 0.293769 0.041405 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1659(4) 0.2025(2) -0.0496(2) 0.0342(8) Uani 1 1 d . . . . .
H10 H 0.170039 0.233197 -0.087808 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1847(4) 0.1219(3) -0.0710(2) 0.0375(8) Uani 1 1 d . . . . .
H11 H 0.201811 0.097103 -0.123651 0.045 Uiso 1 1 calc R U . . .
C12 C 0.1781(4) 0.0776(3) -0.0145(2) 0.0407(9) Uani 1 1 d . . . . .
H12 H 0.19059 0.022174 -0.028806 0.049 Uiso 1 1 calc R U . . .
C13 C 0.1535(4) 0.1135(2) 0.0622(2) 0.0332(7) Uani 1 1 d . . . . .
H13 H 0.148393 0.08221 0.099997 0.04 Uiso 1 1 calc R U . . .
C14 C -0.3045(3) 0.2965(2) 0.0801(2) 0.0294(7) Uani 1 1 d . . . . .
C15 C -0.3024(4) 0.3704(2) 0.1529(2) 0.0369(8) Uani 1 1 d . . . . .
H15A H -0.349238 0.409934 0.13562 0.055 Uiso 1 1 calc R U . . .
H15B H -0.203308 0.39823 0.176732 0.055 Uiso 1 1 calc R U . . .
H15C H -0.353477 0.350235 0.192723 0.055 Uiso 1 1 calc R U . . .
C16 C -0.2190(4) 0.3284(3) 0.0193(2) 0.0379(9) Uani 1 1 d . . . . .
H16A H -0.228314 0.282615 -0.029708 0.057 Uiso 1 1 calc R U . . .
H16B H -0.118087 0.349697 0.042641 0.057 Uiso 1 1 calc R U . . .
H16C H -0.256416 0.37325 0.006234 0.057 Uiso 1 1 calc R U . . .
C17 C -0.4590(4) 0.2569(3) 0.0387(2) 0.0395(9) Uani 1 1 d . . . . .
H17A H -0.516913 0.238592 0.077058 0.059 Uiso 1 1 calc R U . . .
H17B H -0.46032 0.208818 -0.006858 0.059 Uiso 1 1 calc R U . . .
H17C H -0.498314 0.297977 0.019576 0.059 Uiso 1 1 calc R U . . .
C18 C -0.3298(3) 0.1506(2) 0.15930(19) 0.0271(7) Uani 1 1 d . . . . .
C19 C -0.4393(4) 0.0805(2) 0.0959(2) 0.0370(8) Uani 1 1 d . . . . .
H19A H -0.490049 0.04118 0.121764 0.055 Uiso 1 1 calc R U . . .
H19B H -0.389493 0.051286 0.054983 0.055 Uiso 1 1 calc R U . . .
H19C H -0.507914 0.104589 0.070605 0.055 Uiso 1 1 calc R U . . .
C20 C -0.4087(3) 0.1977(2) 0.2217(2) 0.0316(7) Uani 1 1 d . . . . .
H20A H -0.478202 0.219994 0.194879 0.047 Uiso 1 1 calc R U . . .
H20B H -0.33977 0.243585 0.261091 0.047 Uiso 1 1 calc R U . . .
H20C H -0.458656 0.159497 0.24902 0.047 Uiso 1 1 calc R U . . .
C21 C -0.2294(4) 0.1099(2) 0.2009(2) 0.0329(7) Uani 1 1 d . . . . .
H21A H -0.167239 0.152267 0.246573 0.049 Uiso 1 1 calc R U . . .
H21B H -0.170717 0.085069 0.162653 0.049 Uiso 1 1 calc R U . . .
H21C H -0.28629 0.066403 0.219973 0.049 Uiso 1 1 calc R U . . .
C22 C 0.0455(4) 0.4271(2) 0.3364(2) 0.0316(7) Uani 1 1 d . . . . .
H22A H 0.148899 0.431012 0.33504 0.038 Uiso 1 1 calc R U . . .
H22B H 0.013055 0.459323 0.301753 0.038 Uiso 1 1 calc R U . . .
C23 C 0.0211(3) 0.4632(2) 0.42075(18) 0.0247(6) Uani 1 1 d . . . . .
C24 C 0.1363(3) 0.5068(2) 0.4803(2) 0.0278(7) Uani 1 1 d . . . . .
H24 H 0.230656 0.511895 0.467342 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1159(3) 0.5431(2) 0.5580(2) 0.0284(7) Uani 1 1 d . . . . .
H25 H 0.196478 0.57273 0.597513 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3897(3) 0.6982(2) 0.34684(19) 0.0259(6) Uani 1 1 d . . . . .
H26 H 0.408228 0.648939 0.363007 0.031 Uiso 1 1 calc R U . . .
C27 C 0.2652(3) 0.6672(2) 0.27816(19) 0.0267(7) Uani 1 1 d . . . . .
C28 C 0.2075(3) 0.7211(2) 0.2452(2) 0.0309(7) Uani 1 1 d . . . . .
H28 H 0.242455 0.779632 0.267376 0.037 Uiso 1 1 calc R U . . .
C29 C 0.0990(4) 0.6903(3) 0.1800(2) 0.0361(8) Uani 1 1 d . . . . .
H29 H 0.06157 0.727815 0.15726 0.043 Uiso 1 1 calc R U . . .
C30 C 0.0450(4) 0.6048(3) 0.1478(2) 0.0381(9) Uani 1 1 d . . . . .
H30 H -0.029396 0.583818 0.10326 0.046 Uiso 1 1 calc R U . . .
C31 C 0.1004(4) 0.5507(3) 0.1811(2) 0.0371(8) Uani 1 1 d . . . . .
H31 H 0.063117 0.492249 0.160207 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2106(4) 0.5821(2) 0.2451(2) 0.0318(7) Uani 1 1 d . . . . .
H32 H 0.249715 0.544511 0.266888 0.038 Uiso 1 1 calc R U . . .
C33 C 0.3617(3) 0.7598(2) 0.42019(19) 0.0262(6) Uani 1 1 d . . . . .
C34 C 0.3141(4) 0.7305(2) 0.4831(2) 0.0323(7) Uani 1 1 d . . . . .
H34 H 0.301258 0.672876 0.478799 0.039 Uiso 1 1 calc R U . . .
C35 C 0.2851(4) 0.7831(3) 0.5516(2) 0.0390(9) Uani 1 1 d . . . . .
H35 H 0.252664 0.761678 0.593565 0.047 Uiso 1 1 calc R U . . .
C36 C 0.3036(4) 0.8672(3) 0.5585(2) 0.0363(8) Uani 1 1 d . . . . .
H36 H 0.283327 0.903813 0.605203 0.044 Uiso 1 1 calc R U . . .
C37 C 0.3517(4) 0.8976(2) 0.4971(2) 0.0336(8) Uani 1 1 d . . . . .
H37 H 0.365431 0.955416 0.502013 0.04 Uiso 1 1 calc R U . . .
C38 C 0.3800(3) 0.8444(2) 0.4284(2) 0.0288(7) Uani 1 1 d . . . . .
H38 H 0.412394 0.866069 0.386555 0.035 Uiso 1 1 calc R U . . .
C39 C 0.7998(3) 0.6942(2) 0.4211(2) 0.0282(7) Uani 1 1 d . . . . .
C40 C 0.6716(4) 0.6254(2) 0.4221(2) 0.0341(8) Uani 1 1 d . . . . .
H40A H 0.620978 0.59895 0.367335 0.051 Uiso 1 1 calc R U . . .
H40B H 0.606805 0.649546 0.456358 0.051 Uiso 1 1 calc R U . . .
H40C H 0.704949 0.58358 0.443062 0.051 Uiso 1 1 calc R U . . .
C41 C 0.8874(4) 0.7255(3) 0.5058(2) 0.0385(8) Uani 1 1 d . . . . .
H41A H 0.825788 0.743658 0.545373 0.058 Uiso 1 1 calc R U . . .
H41B H 0.966605 0.772542 0.508165 0.058 Uiso 1 1 calc R U . . .
H41C H 0.925485 0.68041 0.517588 0.058 Uiso 1 1 calc R U . . .
C42 C 0.8923(4) 0.6574(2) 0.3603(2) 0.0364(8) Uani 1 1 d . . . . .
H42A H 0.918631 0.609423 0.373179 0.055 Uiso 1 1 calc R U . . .
H42B H 0.97902 0.699821 0.362856 0.055 Uiso 1 1 calc R U . . .
H42C H 0.8382 0.639498 0.306145 0.055 Uiso 1 1 calc R U . . .
C43 C 0.8543(3) 0.8556(2) 0.3649(2) 0.0284(7) Uani 1 1 d . . . . .
C44 C 1.0003(4) 0.8826(3) 0.4195(3) 0.0412(9) Uani 1 1 d . . . . .
H44A H 1.063715 0.926251 0.403693 0.062 Uiso 1 1 calc R U . . .
H44B H 1.043121 0.834479 0.413887 0.062 Uiso 1 1 calc R U . . .
H44C H 0.986542 0.904001 0.475437 0.062 Uiso 1 1 calc R U . . .
C45 C 0.7952(4) 0.9329(2) 0.3716(2) 0.0382(8) Uani 1 1 d . . . . .
H45A H 0.861582 0.97395 0.354166 0.057 Uiso 1 1 calc R U . . .
H45B H 0.783658 0.956926 0.427542 0.057 Uiso 1 1 calc R U . . .
H45C H 0.702243 0.917416 0.337535 0.057 Uiso 1 1 calc R U . . .
C46 C 0.8773(4) 0.8196(2) 0.2781(2) 0.0339(8) Uani 1 1 d . . . . .
H46A H 0.787587 0.808554 0.242048 0.051 Uiso 1 1 calc R U . . .
H46B H 0.908076 0.767539 0.27291 0.051 Uiso 1 1 calc R U . . .
H46C H 0.950859 0.859706 0.26372 0.051 Uiso 1 1 calc R U . . .
C47 C 0.4981(4) 0.6465(2) 0.12959(19) 0.0317(7) Uani 1 1 d . . . . .
H47A H 0.398805 0.651991 0.133907 0.038 Uiso 1 1 calc R U . . .
H47B H 0.552673 0.697251 0.119066 0.038 Uiso 1 1 calc R U . . .
C48 C 0.4988(4) 0.5706(2) 0.06210(18) 0.0284(7) Uani 1 1 d . . . . .
C49 C 0.3838(4) 0.5020(2) 0.0404(2) 0.0327(7) Uani 1 1 d . . . . .
H49 H 0.303736 0.502937 0.068427 0.039 Uiso 1 1 calc R U . . .
C50 C 0.3837(4) 0.4322(2) -0.0214(2) 0.0317(7) Uani 1 1 d . . . . .
H50 H 0.303226 0.386097 -0.036106 0.038 Uiso 1 1 calc R U . . .
P1 P -0.02440(8) 0.29666(5) 0.17644(5) 0.02141(16) Uani 1 1 d . . . . .
P2 P -0.21812(8) 0.21218(5) 0.10070(5) 0.02355(17) Uani 1 1 d . . . . .
P3 P 0.55117(8) 0.74321(5) 0.30469(5) 0.02374(17) Uani 1 1 d . . . . .
P4 P 0.72426(8) 0.78408(5) 0.40641(5) 0.02416(17) Uani 1 1 d . . . . .
S1 S -0.05279(8) 0.31775(5) 0.29831(4) 0.02407(16) Uani 1 1 d . . . . .
S2 S 0.57994(9) 0.63436(5) 0.22281(5) 0.02640(17) Uani 1 1 d . . . . .
C51 C 0.6778(4) 1.0485(2) 0.7763(3) 0.0552(17) Uani 0.798(7) 1 d G . P A 1
C52 C 0.8119(4) 1.0421(2) 0.8062(2) 0.0539(17) Uani 0.798(7) 1 d G . P A 1
H52 H 0.854318 1.073206 0.859439 0.065 Uiso 0.798(7) 1 calc R U P A 1
C53 C 0.8838(3) 0.9903(3) 0.7581(3) 0.0575(17) Uani 0.798(7) 1 d G . P A 1
H53 H 0.975432 0.985974 0.778508 0.069 Uiso 0.798(7) 1 calc R U P A 1
C54 C 0.8217(4) 0.9448(2) 0.6802(2) 0.0608(18) Uani 0.798(7) 1 d G . P A 1
H54 H 0.870908 0.909403 0.647328 0.073 Uiso 0.798(7) 1 calc R U P A 1
C55 C 0.6877(5) 0.9512(3) 0.6503(2) 0.0572(19) Uani 0.798(7) 1 d G . P A 1
H55 H 0.645269 0.920064 0.597079 0.069 Uiso 0.798(7) 1 calc R U P A 1
C56 C 0.6158(3) 1.0030(3) 0.6984(3) 0.0572(18) Uani 0.798(7) 1 d G . P A 1
H56 H 0.524152 1.007295 0.678009 0.069 Uiso 0.798(7) 1 calc R U P A 1
C57 C 0.6021(8) 1.1056(5) 0.8305(6) 0.079(3) Uani 0.798(7) 1 d . . P A 1
H57A H 0.596834 1.091194 0.879906 0.119 Uiso 0.798(7) 1 d R U P A 1
H57B H 0.507385 1.09968 0.804514 0.119 Uiso 0.798(7) 1 d R U P A 1
H57C H 0.655087 1.162205 0.841407 0.119 Uiso 0.798(7) 1 d R U P A 1
C51A C 0.7125(17) 0.9857(10) 0.7090(7) 0.046(5) Uiso 0.202(7) 1 d G . P A 2
C52A C 0.5969(17) 1.0227(13) 0.7154(9) 0.062(9) Uiso 0.202(7) 1 d G . P A 2
H52A H 0.524871 1.009978 0.670466 0.075 Uiso 0.202(7) 1 calc R U P A 2
C53A C 0.5868(17) 1.0785(13) 0.7875(11) 0.069(10) Uiso 0.202(7) 1 d G . P A 2
H53A H 0.507845 1.103815 0.791852 0.083 Uiso 0.202(7) 1 calc R U P A 2
C54A C 0.6922(18) 1.0972(10) 0.8532(8) 0.049(6) Uiso 0.202(7) 1 d G . P A 2
H54A H 0.685325 1.135255 0.902458 0.059 Uiso 0.202(7) 1 calc R U P A 2
C55A C 0.8078(15) 1.0601(11) 0.8468(8) 0.048(6) Uiso 0.202(7) 1 d G . P A 2
H55A H 0.879833 1.072857 0.891679 0.057 Uiso 0.202(7) 1 calc R U P A 2
C56A C 0.8179(14) 1.0044(10) 0.7747(9) 0.039(5) Uiso 0.202(7) 1 d G . P A 2
H56A H 0.896862 0.979019 0.770293 0.047 Uiso 0.202(7) 1 calc R U P A 2
C57A C 0.729(4) 0.927(2) 0.6316(19) 0.066(9) Uiso 0.202(7) 1 d . . P A 2
H57D H 0.656064 0.876981 0.621485 0.098 Uiso 0.202(7) 1 d R U P A 2
H57E H 0.821314 0.914612 0.634948 0.098 Uiso 0.202(7) 1 d R U P A 2
H57F H 0.717551 0.952012 0.588775 0.098 Uiso 0.202(7) 1 d R U P A 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 0 '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'
S S 0.1246 0.1234 '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
C2 C1 C8 114.7(3) . . ?
C2 C1 P1 105.2(2) . . ?
C8 C1 P1 111.9(2) . . ?
C2 C1 H1 108.3 . . ?
C8 C1 H1 108.3 . . ?
P1 C1 H1 108.3 . . ?
C3 C2 C7 118.0(3) . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 122.1(3) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C9 C8 C13 117.9(3) . . ?
C9 C8 C1 124.0(3) . . ?
C13 C8 C1 118.0(3) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 120.9(4) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C15 C14 C17 109.6(3) . . ?
C15 C14 C16 109.1(3) . . ?
C17 C14 C16 107.8(3) . . ?
C15 C14 P2 116.2(2) . . ?
C17 C14 P2 109.3(3) . . ?
C16 C14 P2 104.5(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 109.2(3) . . ?
C20 C18 C21 109.1(3) . . ?
C19 C18 C21 107.8(3) . . ?
C20 C18 P2 117.7(2) . . ?
C19 C18 P2 105.6(2) . . ?
C21 C18 P2 106.9(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 S1 110.1(2) . . ?
C23 C22 H22A 109.6 . . ?
S1 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
S1 C22 H22B 109.6 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C25 117.8(3) . 2_566 ?
C24 C23 C22 120.2(3) . . ?
C25 C23 C22 121.9(3) 2_566 . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C23 121.0(3) . 2_566 ?
C24 C25 H25 119.5 . . ?
C23 C25 H25 119.5 2_566 . ?
C33 C26 C27 113.6(3) . . ?
C33 C26 P3 112.4(2) . . ?
C27 C26 P3 106.6(2) . . ?
C33 C26 H26 108 . . ?
C27 C26 H26 108 . . ?
P3 C26 H26 108 . . ?
C28 C27 C32 118.4(3) . . ?
C28 C27 C26 122.3(3) . . ?
C32 C27 C26 119.2(3) . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 119.7(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C27 121.5(3) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
C38 C33 C34 117.8(3) . . ?
C38 C33 C26 123.5(3) . . ?
C34 C33 C26 118.7(3) . . ?
C35 C34 C33 121.8(4) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 119.6(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 120.5(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 120.7(3) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C40 C39 C42 109.0(3) . . ?
C40 C39 C41 107.6(3) . . ?
C42 C39 C41 109.3(3) . . ?
C40 C39 P4 106.2(2) . . ?
C42 C39 P4 118.3(2) . . ?
C41 C39 P4 106.0(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C46 109.6(3) . . ?
C45 C43 C44 107.9(3) . . ?
C46 C43 C44 108.7(3) . . ?
C45 C43 P4 105.7(2) . . ?
C46 C43 P4 115.9(2) . . ?
C44 C43 P4 108.8(2) . . ?
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 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 S2 108.3(2) . . ?
C48 C47 H47A 110 . . ?
S2 C47 H47A 110 . . ?
C48 C47 H47B 110 . . ?
S2 C47 H47B 110 . . ?
H47A C47 H47B 108.4 . . ?
C49 C48 C50 118.8(3) . 2_665 ?
C49 C48 C47 120.7(3) . . ?
C50 C48 C47 120.4(3) 2_665 . ?
C50 C49 C48 121.1(3) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C48 120.1(3) . 2_665 ?
C49 C50 H50 120 . . ?
C48 C50 H50 120 2_665 . ?
C1 P1 S1 100.62(10) . . ?
C1 P1 P2 104.72(10) . . ?
S1 P1 P2 109.21(4) . . ?
C18 P2 C14 111.00(14) . . ?
C18 P2 P1 111.61(10) . . ?
C14 P2 P1 96.44(11) . . ?
C26 P3 S2 100.60(11) . . ?
C26 P3 P4 104.02(10) . . ?
S2 P3 P4 108.77(5) . . ?
C39 P4 C43 111.16(15) . . ?
C39 P4 P3 111.78(11) . . ?
C43 P4 P3 97.62(11) . . ?
C22 S1 P1 98.93(11) . . ?
C47 S2 P3 99.46(12) . . ?
C52 C51 C56 120 . . ?
C52 C51 C57 118.7(5) . . ?
C56 C51 C57 121.3(5) . . ?
C51 C52 C53 120 . . ?
C51 C52 H52 120 . . ?
C53 C52 H52 120 . . ?
C54 C53 C52 120 . . ?
C54 C53 H53 120 . . ?
C52 C53 H53 120 . . ?
C55 C54 C53 120 . . ?
C55 C54 H54 120 . . ?
C53 C54 H54 120 . . ?
C54 C55 C56 120 . . ?
C54 C55 H55 120 . . ?
C56 C55 H55 120 . . ?
C55 C56 C51 120 . . ?
C55 C56 H56 120 . . ?
C51 C56 H56 120 . . ?
C51 C57 H57A 109.4 . . ?
C51 C57 H57B 109.9 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.1 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C52A C51A C56A 120 . . ?
C52A C51A C57A 121.5(16) . . ?
C56A C51A C57A 118.5(16) . . ?
C53A C52A C51A 120 . . ?
C53A C52A H52A 120 . . ?
C51A C52A H52A 120 . . ?
C52A C53A C54A 120 . . ?
C52A C53A H53A 120 . . ?
C54A C53A H53A 120 . . ?
C55A C54A C53A 120 . . ?
C55A C54A H54A 120 . . ?
C53A C54A H54A 120 . . ?
C56A C55A C54A 120 . . ?
C56A C55A H55A 120 . . ?
C54A C55A H55A 120 . . ?
C55A C56A C51A 120 . . ?
C55A C56A H56A 120 . . ?
C51A C56A H56A 120 . . ?
C51A C57A H57D 107.9 . . ?
C51A C57A H57E 110.8 . . ?
H57D C57A H57E 109.5 . . ?
C51A C57A H57F 109.7 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.514(4) . ?
C1 C8 1.521(4) . ?
C1 P1 1.888(3) . ?
C1 H1 1 . ?
C2 C3 1.389(5) . ?
C2 C7 1.401(5) . ?
C3 C4 1.385(5) . ?
C3 H3 0.95 . ?
C4 C5 1.385(6) . ?
C4 H4 0.95 . ?
C5 C6 1.391(6) . ?
C5 H5 0.95 . ?
C6 C7 1.385(5) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 C9 1.393(5) . ?
C8 C13 1.400(5) . ?
C9 C10 1.390(5) . ?
C9 H9 0.95 . ?
C10 C11 1.384(5) . ?
C10 H10 0.95 . ?
C11 C12 1.390(6) . ?
C11 H11 0.95 . ?
C12 C13 1.382(5) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C15 1.534(5) . ?
C14 C17 1.536(5) . ?
C14 C16 1.542(5) . ?
C14 P2 1.901(3) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C20 1.531(5) . ?
C18 C19 1.539(5) . ?
C18 C21 1.541(5) . ?
C18 P2 1.900(3) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.498(4) . ?
C22 S1 1.834(3) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.391(4) . ?
C23 C25 1.395(4) 2_566 ?
C24 C25 1.385(4) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C26 C33 1.513(4) . ?
C26 C27 1.526(4) . ?
C26 P3 1.889(3) . ?
C26 H26 1 . ?
C27 C28 1.387(5) . ?
C27 C32 1.388(5) . ?
C28 C29 1.389(5) . ?
C28 H28 0.95 . ?
C29 C30 1.392(6) . ?
C29 H29 0.95 . ?
C30 C31 1.384(6) . ?
C30 H30 0.95 . ?
C31 C32 1.386(5) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C33 C38 1.389(5) . ?
C33 C34 1.396(5) . ?
C34 C35 1.382(5) . ?
C34 H34 0.95 . ?
C35 C36 1.385(6) . ?
C35 H35 0.95 . ?
C36 C37 1.384(5) . ?
C36 H36 0.95 . ?
C37 C38 1.388(5) . ?
C37 H37 0.95 . ?
C38 H38 0.95 . ?
C39 C40 1.530(5) . ?
C39 C42 1.536(5) . ?
C39 C41 1.541(5) . ?
C39 P4 1.896(3) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 C45 1.524(5) . ?
C43 C46 1.532(5) . ?
C43 C44 1.545(5) . ?
C43 P4 1.896(3) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 C48 1.509(5) . ?
C47 S2 1.828(3) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 C49 1.385(5) . ?
C48 C50 1.392(5) 2_665 ?
C49 C50 1.383(5) . ?
C49 H49 0.95 . ?
C50 H50 0.95 . ?
P1 S1 2.1132(11) . ?
P1 P2 2.1951(11) . ?
P3 S2 2.1141(11) . ?
P3 P4 2.1926(11) . ?
C51 C52 1.39 . ?
C51 C56 1.39 . ?
C51 C57 1.518(9) . ?
C52 C53 1.39 . ?
C52 H52 0.95 . ?
C53 C54 1.39 . ?
C53 H53 0.95 . ?
C54 C55 1.39 . ?
C54 H54 0.95 . ?
C55 C56 1.39 . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C57 H57A 0.96 . ?
C57 H57B 0.96 . ?
C57 H57C 0.96 . ?
C51A C52A 1.39 . ?
C51A C56A 1.39 . ?
C51A C57A 1.50(3) . ?
C52A C53A 1.39 . ?
C52A H52A 0.95 . ?
C53A C54A 1.39 . ?
C53A H53A 0.95 . ?
C54A C55A 1.39 . ?
C54A H54A 0.95 . ?
C55A C56A 1.39 . ?
C55A H55A 0.95 . ?
C56A H56A 0.95 . ?
C57A H57D 0.96 . ?
C57A H57E 0.96 . ?
C57A H57F 0.96 . ?
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
C8 C1 C2 C3 -123.0(3) . . . . ?
P1 C1 C2 C3 113.6(3) . . . . ?
C8 C1 C2 C7 61.3(4) . . . . ?
P1 C1 C2 C7 -62.1(3) . . . . ?
C7 C2 C3 C4 1.1(5) . . . . ?
C1 C2 C3 C4 -174.8(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C3 C4 C5 C6 -1.9(6) . . . . ?
C4 C5 C6 C7 1.7(5) . . . . ?
C5 C6 C7 C2 -0.1(5) . . . . ?
C3 C2 C7 C6 -1.3(5) . . . . ?
C1 C2 C7 C6 174.5(3) . . . . ?
C2 C1 C8 C9 -80.3(4) . . . . ?
P1 C1 C8 C9 39.4(4) . . . . ?
C2 C1 C8 C13 99.7(3) . . . . ?
P1 C1 C8 C13 -140.6(3) . . . . ?
C13 C8 C9 C10 -1.2(5) . . . . ?
C1 C8 C9 C10 178.8(3) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C11 C12 C13 C8 -0.6(6) . . . . ?
C9 C8 C13 C12 1.2(5) . . . . ?
C1 C8 C13 C12 -178.8(3) . . . . ?
S1 C22 C23 C24 130.7(3) . . . . ?
S1 C22 C23 C25 -51.4(4) . . . 2_566 ?
C25 C23 C24 C25 -0.1(6) 2_566 . . . ?
C22 C23 C24 C25 177.8(3) . . . . ?
C23 C24 C25 C23 0.1(6) . . . 2_566 ?
C33 C26 C27 C28 56.3(4) . . . . ?
P3 C26 C27 C28 -68.0(3) . . . . ?
C33 C26 C27 C32 -126.3(3) . . . . ?
P3 C26 C27 C32 109.4(3) . . . . ?
C32 C27 C28 C29 -0.8(5) . . . . ?
C26 C27 C28 C29 176.6(3) . . . . ?
C27 C28 C29 C30 1.2(5) . . . . ?
C28 C29 C30 C31 -0.2(5) . . . . ?
C29 C30 C31 C32 -1.1(5) . . . . ?
C30 C31 C32 C27 1.5(5) . . . . ?
C28 C27 C32 C31 -0.5(5) . . . . ?
C26 C27 C32 C31 -178.0(3) . . . . ?
C27 C26 C33 C38 -83.0(4) . . . . ?
P3 C26 C33 C38 38.1(4) . . . . ?
C27 C26 C33 C34 96.7(4) . . . . ?
P3 C26 C33 C34 -142.2(3) . . . . ?
C38 C33 C34 C35 0.3(5) . . . . ?
C26 C33 C34 C35 -179.4(3) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C34 C35 C36 C37 -0.4(5) . . . . ?
C35 C36 C37 C38 0.7(5) . . . . ?
C36 C37 C38 C33 -0.4(5) . . . . ?
C34 C33 C38 C37 -0.1(5) . . . . ?
C26 C33 C38 C37 179.7(3) . . . . ?
S2 C47 C48 C49 91.2(3) . . . . ?
S2 C47 C48 C50 -87.7(3) . . . 2_665 ?
C50 C48 C49 C50 -1.1(6) 2_665 . . . ?
C47 C48 C49 C50 -180.0(3) . . . . ?
C48 C49 C50 C48 1.1(6) . . . 2_665 ?
C2 C1 P1 S1 -63.8(2) . . . . ?
C8 C1 P1 S1 171.1(2) . . . . ?
C2 C1 P1 P2 -177.10(18) . . . . ?
C8 C1 P1 P2 57.8(2) . . . . ?
C33 C26 P3 S2 168.3(2) . . . . ?
C27 C26 P3 S2 -66.6(2) . . . . ?
C33 C26 P3 P4 55.7(2) . . . . ?
C27 C26 P3 P4 -179.15(19) . . . . ?
C40 C39 P4 C43 -158.3(2) . . . . ?
C42 C39 P4 C43 -35.5(3) . . . . ?
C41 C39 P4 C43 87.5(3) . . . . ?
C40 C39 P4 P3 -50.4(2) . . . . ?
C42 C39 P4 P3 72.4(3) . . . . ?
C41 C39 P4 P3 -164.6(2) . . . . ?
C45 C43 P4 C39 -169.0(2) . . . . ?
C46 C43 P4 C39 69.4(3) . . . . ?
C44 C43 P4 C39 -53.4(3) . . . . ?
C45 C43 P4 P3 74.0(2) . . . . ?
C46 C43 P4 P3 -47.6(3) . . . . ?
C44 C43 P4 P3 -170.4(2) . . . . ?
C23 C22 S1 P1 170.2(2) . . . . ?
C48 C47 S2 P3 -176.4(2) . . . . ?
C56 C51 C52 C53 0 . . . . ?
C57 C51 C52 C53 180.0(4) . . . . ?
C51 C52 C53 C54 0 . . . . ?
C52 C53 C54 C55 0 . . . . ?
C53 C54 C55 C56 0 . . . . ?
C54 C55 C56 C51 0 . . . . ?
C52 C51 C56 C55 0 . . . . ?
C57 C51 C56 C55 -180.0(4) . . . . ?
C56A C51A C52A C53A 0 . . . . ?
C57A C51A C52A C53A -178(2) . . . . ?
C51A C52A C53A C54A 0 . . . . ?
C52A C53A C54A C55A 0 . . . . ?
C53A C54A C55A C56A 0 . . . . ?
C54A C55A C56A C51A 0 . . . . ?
C52A C51A C56A C55A 0 . . . . ?
C57A C51A C56A C55A 178(2) . . . . ?
