#------------------------------------------------------------------------------
#$Date: 2022-11-24 01:54:08 +0200 (Thu, 24 Nov 2022) $
#$Revision: 279519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/18/7711836.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_7711836
loop_
_publ_author_name
'Dankert, Fabian'
'Gupta, Priyanka'
'Wellnitz, Tim'
'Baumann, Wolfgang'
'Hering-Junghans, Christian'
_publ_section_title
;
 Deoxygenation of chalcogen oxides EO2 (E = S, Se) with phospha-Wittig
 reagents
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03703C
_journal_year                    2022
_chemical_formula_moiety         'C33 H46 O3 P2, 3(C7 H8)'
_chemical_formula_sum            'C54 H70 O3 P2'
_chemical_formula_weight         829.04
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-11-22 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                114.769(10)
_cell_angle_beta                 95.470(11)
_cell_angle_gamma                108.119(11)
_cell_formula_units_Z            2
_cell_length_a                   13.3067(17)
_cell_length_b                   14.058(2)
_cell_length_c                   15.661(2)
_cell_measurement_reflns_used    10471
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      1.55
_cell_volume                     2440.3(7)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
 260 frames, detector distance = 100 mm
;
_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_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24209
_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         26.499
_diffrn_reflns_theta_min         1.662
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.500
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_size_rad          0.062
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         10109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0590P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1062
_reflns_d_resolution_high        0.727
_reflns_d_resolution_low         12.252
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_gt                6104
_reflns_number_total             10109
_reflns_threshold_expression     I>4u(I)
_cod_data_source_file            d2dt03703c2.cif
_cod_data_source_block           ks1565
_cod_original_cell_volume        2440.2(6)
_cod_database_code               7711836
_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   0.978
_shelx_estimated_absorpt_t_min   0.966
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C13(H13), C28(H28), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C9(H9), C3(H3), C5(H5), C10(H10), C21(H21), C22(H22),
 C23(H23), C36(H36), C47(H47), C37(H37), C43(H43), C38(H38), C54(H54), C40(H40),
  C53(H53), C39(H39), C50(H50), C45(H45), C44(H44), C46(H46), C52(H52), C51(H51)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C18(H18A,H18B,H18C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C17(H17A,H17B,H17C), C14(H14A,
 H14B,H14C), C27(H27A,H27B,H27C), C15(H15A,H15B,H15C), C26(H26A,H26B,H26C),
 C41(H41A,H41B,H41C), C34(H34A,H34B,H34C), C48(H48A,H48B,H48C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '100.0 mm'
_stoe_detector_pixelsize_x       '0.150 mm'
_stoe_detector_pixelsize_y       '0.150 mm'
_stoe_detector_size_x            '34.0 cm'
_stoe_detector_size_y            '34.0 cm'
_stoe_evaluation_integration_a   12.0
_stoe_evaluation_integration_b   0.0
_stoe_evaluation_integration_ems 0.012
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 98.2
_stoe_evaluation_lana_dxs_max_order -
_stoe_evaluation_lana_dys_max_order -
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 58.6
_stoe_evaluation_lana_max_2theta_desired 58.6
_stoe_evaluation_lana_mean_redundancy 2.4
_stoe_evaluation_lana_number_refls_after_or 31316
_stoe_evaluation_lana_number_refls_outliers 2703
_stoe_evaluation_lana_number_refls_total 34019
_stoe_evaluation_lana_number_refls_unique 13100
_stoe_evaluation_lana_number_refls_written 31316
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group -1
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta           6.1   12.3   18.5   24.7   30.9   37.1   43.3   49.5   55.7
#----------------------------------------------------------------------------
<Resolution>    5.77   3.20   2.18   1.64   1.33   1.11   0.96   0.85   0.76
N(total)         163    589   1332   2282   3439   4706   6153   7503   7852
<Redundancy>     2.4    2.4    2.4    2.4    2.4    2.4    2.4    2.4    2.4
Complet. [%%]   100.0  100.0  100.0  100.0  100.0  100.0  100.0   99.9   93.1
<I/sigma>      295.1  165.1   55.8   26.4   16.0    9.1    3.4    1.7    0.8
R(int)         0.018  0.016  0.016  0.022  0.031  0.042  0.102  0.178  0.308
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     ks1565
_stoe_measurement_max_exposure_per_frame '900.0 s'
_stoe_measurement_mean_exposure_per_frame '900.0 s'
_stoe_measurement_min_exposure_per_frame '900.0 s'
_stoe_measurement_total_exposure_time '65.0 h'
_stoe_measurement_total_frame_number 260
_stoe_measurement_total_run_number 2
_stoe_measurement_tube_power     '1.5 kW'
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
P1 P 0.47557(3) 0.78883(4) 0.36447(3) 0.03456(12) Uani 1 1 d . . . . .
P2 P 0.28620(4) 0.81448(4) 0.43276(4) 0.03894(13) Uani 1 1 d . . . . .
O3 O 0.34146(9) 0.74368(10) 0.36251(9) 0.0388(3) Uani 1 1 d . . . . .
O1 O 0.49712(11) 0.88866(11) 0.34955(10) 0.0518(4) Uani 1 1 d . . . . .
O2 O 0.53274(10) 0.79474(13) 0.45290(9) 0.0531(4) Uani 1 1 d . . . . .
C7 C 0.68263(12) 0.78841(14) 0.29774(12) 0.0304(4) Uani 1 1 d . . . . .
C2 C 0.38700(13) 0.56916(15) 0.19183(12) 0.0305(4) Uani 1 1 d . . . . .
C12 C 0.75560(13) 0.81063(15) 0.38117(12) 0.0332(4) Uani 1 1 d . . . . .
C6 C 0.58269(13) 0.67863(14) 0.24206(12) 0.0304(4) Uani 1 1 d . . . . .
C19 C 0.26786(13) 0.54738(15) 0.18797(12) 0.0329(4) Uani 1 1 d . . . . .
C1 C 0.47749(13) 0.66848(14) 0.25757(12) 0.0295(4) Uani 1 1 d . . . . .
C20 C 0.21045(13) 0.47634(15) 0.22350(13) 0.0368(4) Uani 1 1 d . . . . .
C8 C 0.70463(13) 0.86518(15) 0.25928(13) 0.0339(4) Uani 1 1 d . . . . .
C11 C 0.84950(13) 0.91064(15) 0.42541(13) 0.0377(4) Uani 1 1 d . . . . .
H11 H 0.898694 0.926523 0.480591 0.045 Uiso 1 1 calc R U . . .
C4 C 0.50698(13) 0.48971(15) 0.10580(12) 0.0353(4) Uani 1 1 d . . . . .
H4 H 0.516776 0.429463 0.056909 0.042 Uiso 1 1 calc R U . . .
C9 C 0.79927(13) 0.96380(15) 0.30679(13) 0.0376(4) Uani 1 1 d . . . . .
H9 H 0.814529 1.015456 0.282631 0.045 Uiso 1 1 calc R U . . .
C3 C 0.40382(13) 0.48104(15) 0.11769(12) 0.0346(4) Uani 1 1 d . . . . .
H3 H 0.343803 0.414760 0.075219 0.042 Uiso 1 1 calc R U . . .
C5 C 0.59577(13) 0.58939(15) 0.16771(12) 0.0338(4) Uani 1 1 d . . . . .
H5 H 0.665448 0.596491 0.159158 0.041 Uiso 1 1 calc R U . . .
C24 C 0.21394(13) 0.58992(15) 0.14025(12) 0.0365(4) Uani 1 1 d . . . . .
C10 C 0.87066(13) 0.98648(16) 0.38867(13) 0.0389(4) Uani 1 1 d . . . . .
H10 H 0.933408 1.053074 0.419445 0.047 Uiso 1 1 calc R U . . .
C16 C 0.73716(14) 0.72584(16) 0.42027(13) 0.0380(4) Uani 1 1 d . . . . .
H16 H 0.659645 0.674664 0.393903 0.046 Uiso 1 1 calc R U . . .
C13 C 0.63261(14) 0.84084(16) 0.16517(13) 0.0388(4) Uani 1 1 d . . . . .
H13 H 0.568483 0.770674 0.144144 0.047 Uiso 1 1 calc R U . . .
C28 C 0.26853(14) 0.43377(16) 0.27885(14) 0.0425(5) Uani 1 1 d . . . . .
H28 H 0.346820 0.465669 0.283324 0.051 Uiso 1 1 calc R U . . .
C25 C 0.27560(15) 0.66720(17) 0.10167(14) 0.0437(5) Uani 1 1 d . . . . .
H25 H 0.352822 0.702181 0.137895 0.052 Uiso 1 1 calc R U . . .
C21 C 0.09771(14) 0.44607(17) 0.20820(14) 0.0441(5) Uani 1 1 d . . . . .
H21 H 0.058453 0.398938 0.231322 0.053 Uiso 1 1 calc R U . . .
C22 C 0.04360(15) 0.48490(18) 0.15938(15) 0.0488(5) Uani 1 1 d . . . . .
H22 H -0.031915 0.462824 0.148893 0.059 Uiso 1 1 calc R U . . .
C23 C 0.10042(14) 0.55629(17) 0.12588(14) 0.0451(5) Uani 1 1 d . . . . .
H23 H 0.062918 0.582393 0.093366 0.054 Uiso 1 1 calc R U . . .
C33 C 0.34150(15) 0.85262(18) 0.55452(13) 0.0478(5) Uani 1 1 d . . . . .
H33A H 0.346243 0.787540 0.558040 0.072 Uiso 1 1 calc R U . . .
H33B H 0.295090 0.879402 0.593623 0.072 Uiso 1 1 calc R U . . .
H33C H 0.413330 0.911734 0.578338 0.072 Uiso 1 1 calc R U . . .
C42 C -0.01767(16) 0.81896(19) 0.15514(16) 0.0529(5) Uani 1 1 d . . . . .
C18 C 0.76149(16) 0.78277(18) 0.53153(14) 0.0481(5) Uani 1 1 d . . . . .
H18A H 0.740988 0.725483 0.551968 0.072 Uiso 1 1 calc R U . . .
H18B H 0.720410 0.829772 0.552874 0.072 Uiso 1 1 calc R U . . .
H18C H 0.838340 0.828759 0.559495 0.072 Uiso 1 1 calc R U . . .
C29 C 0.22994(16) 0.30432(17) 0.22526(16) 0.0525(5) Uani 1 1 d . . . . .
H29A H 0.271024 0.280833 0.260585 0.079 Uiso 1 1 calc R U . . .
H29B H 0.241094 0.280318 0.161078 0.079 Uiso 1 1 calc R U . . .
H29C H 0.153477 0.270519 0.220469 0.079 Uiso 1 1 calc R U . . .
C30 C 0.25577(17) 0.4747(2) 0.38251(15) 0.0568(6) Uani 1 1 d . . . . .
H30A H 0.179534 0.446087 0.380519 0.085 Uiso 1 1 calc R U . . .
H30B H 0.285160 0.556338 0.416484 0.085 Uiso 1 1 calc R U . . .
H30C H 0.294579 0.447607 0.415783 0.085 Uiso 1 1 calc R U . . .
C32 C 0.14589(14) 0.72246(19) 0.39532(15) 0.0541(6) Uani 1 1 d . . . . .
H32A H 0.115649 0.700975 0.328717 0.081 Uiso 1 1 calc R U . . .
H32B H 0.106578 0.761010 0.435857 0.081 Uiso 1 1 calc R U . . .
H32C H 0.139614 0.655672 0.401169 0.081 Uiso 1 1 calc R U . . .
C31 C 0.29614(16) 0.93632(18) 0.42128(15) 0.0495(5) Uani 1 1 d . . . . .
H31A H 0.371875 0.985166 0.438782 0.074 Uiso 1 1 calc R U . . .
H31B H 0.259041 0.976185 0.463697 0.074 Uiso 1 1 calc R U . . .
H31C H 0.262899 0.913981 0.355113 0.074 Uiso 1 1 calc R U . . .
C17 C 0.80426(16) 0.65373(18) 0.38483(16) 0.0526(5) Uani 1 1 d . . . . .
H17A H 0.880655 0.702126 0.406798 0.079 Uiso 1 1 calc R U . . .
H17B H 0.782726 0.612557 0.314927 0.079 Uiso 1 1 calc R U . . .
H17C H 0.791708 0.601040 0.410415 0.079 Uiso 1 1 calc R U . . .
C36 C 0.49910(16) 0.29245(19) 0.20652(17) 0.0548(5) Uani 1 1 d . . . . .
H36 H 0.500896 0.287341 0.145567 0.066 Uiso 1 1 calc R U . . .
C49 C 0.17907(18) 0.7675(2) 0.78091(18) 0.0612(6) Uani 1 1 d . . . . .
C47 C 0.05665(17) 0.92756(19) 0.21886(16) 0.0577(6) Uani 1 1 d . . . . .
H47 H 0.071517 0.951398 0.285430 0.069 Uiso 1 1 calc R U . . .
C35 C 0.45889(17) 0.1942(2) 0.2137(2) 0.0620(6) Uani 1 1 d . . . . .
C14 C 0.59140(17) 0.93382(19) 0.17704(15) 0.0521(5) Uani 1 1 d . . . . .
H14A H 0.652633 1.003991 0.198169 0.078 Uiso 1 1 calc R U . . .
H14B H 0.549814 0.942893 0.224659 0.078 Uiso 1 1 calc R U . . .
H14C H 0.545699 0.913367 0.115783 0.078 Uiso 1 1 calc R U . . .
C37 C 0.53666(17) 0.3979(2) 0.28672(17) 0.0575(6) Uani 1 1 d . . . . .
H37 H 0.563011 0.462911 0.279583 0.069 Uiso 1 1 calc R U . . .
C27 C 0.2696(2) 0.5985(2) -0.00517(16) 0.0638(6) Uani 1 1 d . . . . .
H27A H 0.194775 0.563309 -0.042934 0.096 Uiso 1 1 calc R U . . .
H27B H 0.297415 0.540853 -0.012820 0.096 Uiso 1 1 calc R U . . .
H27C H 0.312724 0.647865 -0.027210 0.096 Uiso 1 1 calc R U . . .
C15 C 0.69367(17) 0.81978(19) 0.08537(14) 0.0530(5) Uani 1 1 d . . . . .
H15A H 0.646263 0.800724 0.025454 0.079 Uiso 1 1 calc R U . . .
H15B H 0.715800 0.758181 0.076528 0.079 Uiso 1 1 calc R U . . .
H15C H 0.757255 0.887219 0.104072 0.079 Uiso 1 1 calc R U . . .
C43 C -0.03864(17) 0.7865(2) 0.05724(17) 0.0669(7) Uani 1 1 d . . . . .
H43 H -0.088424 0.713612 0.012790 0.080 Uiso 1 1 calc R U . . .
C38 C 0.53537(17) 0.4074(2) 0.37718(18) 0.0651(6) Uani 1 1 d . . . . .
H38 H 0.560071 0.478625 0.431675 0.078 Uiso 1 1 calc R U . . .
C54 C 0.09855(19) 0.8040(2) 0.7636(2) 0.0659(7) Uani 1 1 d . . . . .
H54 H 0.088448 0.861287 0.815346 0.079 Uiso 1 1 calc R U . . .
C40 C 0.45855(18) 0.2047(3) 0.3053(2) 0.0729(8) Uani 1 1 d . . . . .
H40 H 0.431894 0.139565 0.312171 0.087 Uiso 1 1 calc R U . . .
C26 C 0.2379(2) 0.7630(2) 0.11538(18) 0.0692(7) Uani 1 1 d . . . . .
H26A H 0.287788 0.815082 0.099414 0.104 Uiso 1 1 calc R U . . .
H26B H 0.236383 0.802332 0.181958 0.104 Uiso 1 1 calc R U . . .
H26C H 0.165879 0.732080 0.073427 0.104 Uiso 1 1 calc R U . . .
C53 C 0.03290(19) 0.7582(3) 0.6720(2) 0.0743(8) Uani 1 1 d . . . . .
H53 H -0.021274 0.784272 0.662441 0.089 Uiso 1 1 calc R U . . .
C41 C -0.07447(19) 0.7399(2) 0.1920(2) 0.0728(7) Uani 1 1 d . . . . .
H41A H -0.020929 0.732554 0.231783 0.109 Uiso 1 1 calc R U . . .
H41B H -0.118606 0.666648 0.137804 0.109 Uiso 1 1 calc R U . . .
H41C H -0.120332 0.769687 0.229984 0.109 Uiso 1 1 calc R U . . .
C39 C 0.49687(19) 0.3097(3) 0.3866(2) 0.0746(8) Uani 1 1 d . . . . .
H39 H 0.496896 0.315040 0.447864 0.090 Uiso 1 1 calc R U . . .
C50 C 0.1931(2) 0.6839(3) 0.7020(2) 0.0790(8) Uani 1 1 d . . . . .
H50 H 0.247777 0.658450 0.711265 0.095 Uiso 1 1 calc R U . . .
C45 C 0.0871(2) 0.9683(3) 0.0890(2) 0.0830(8) Uani 1 1 d . . . . .
H45 H 0.121853 1.018322 0.066698 0.100 Uiso 1 1 calc R U . . .
C44 C 0.0130(2) 0.8602(3) 0.0242(2) 0.0852(9) Uani 1 1 d . . . . .
H44 H -0.002170 0.837048 -0.042294 0.102 Uiso 1 1 calc R U . . .
C46 C 0.1091(2) 1.0011(2) 0.1863(2) 0.0754(7) Uani 1 1 d . . . . .
H46 H 0.159760 1.073594 0.230647 0.091 Uiso 1 1 calc R U . . .
C52 C 0.0463(2) 0.6750(3) 0.5948(2) 0.0875(10) Uani 1 1 d . . . . .
H52 H 0.001390 0.643688 0.532674 0.105 Uiso 1 1 calc R U . . .
C51 C 0.1270(3) 0.6377(3) 0.6096(2) 0.0904(9) Uani 1 1 d . . . . .
H51 H 0.137026 0.581036 0.557261 0.108 Uiso 1 1 calc R U . . .
C34 C 0.4153(2) 0.0805(2) 0.1262(2) 0.1009(10) Uani 1 1 d . . . . .
H34A H 0.470622 0.072797 0.091714 0.151 Uiso 1 1 calc R U . . .
H34B H 0.352239 0.072616 0.084460 0.151 Uiso 1 1 calc R U . . .
H34C H 0.394932 0.022527 0.145923 0.151 Uiso 1 1 calc R U . . .
C48 C 0.2490(2) 0.8168(3) 0.8819(2) 0.0983(10) Uani 1 1 d . . . . .
H48A H 0.215067 0.773322 0.912464 0.147 Uiso 1 1 calc R U . . .
H48B H 0.256648 0.894164 0.919185 0.147 Uiso 1 1 calc R U . . .
H48C H 0.319906 0.814523 0.878641 0.147 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 P1 C1 101.33(7) . . ?
O1 P1 O3 105.06(7) . . ?
O1 P1 O2 122.41(9) . . ?
O1 P1 C1 111.33(8) . . ?
O2 P1 O3 105.13(7) . . ?
O2 P1 C1 109.17(8) . . ?
O3 P2 C33 111.36(8) . . ?
O3 P2 C32 105.01(9) . . ?
O3 P2 C31 111.77(8) . . ?
C33 P2 C32 109.28(10) . . ?
C33 P2 C31 110.40(10) . . ?
C31 P2 C32 108.83(10) . . ?
P2 O3 P1 125.85(8) . . ?
C12 C7 C6 121.56(15) . . ?
C12 C7 C8 120.68(15) . . ?
C8 C7 C6 117.62(14) . . ?
C1 C2 C19 126.69(16) . . ?
C3 C2 C19 113.78(15) . . ?
C3 C2 C1 119.44(15) . . ?
C7 C12 C16 121.58(15) . . ?
C11 C12 C7 118.38(16) . . ?
C11 C12 C16 119.96(15) . . ?
C1 C6 C7 122.73(15) . . ?
C5 C6 C7 116.75(14) . . ?
C5 C6 C1 120.26(15) . . ?
C20 C19 C2 119.61(16) . . ?
C20 C19 C24 121.04(15) . . ?
C24 C19 C2 119.07(15) . . ?
C2 C1 P1 126.77(12) . . ?
C2 C1 C6 118.33(15) . . ?
C6 C1 P1 114.90(12) . . ?
C19 C20 C28 121.53(15) . . ?
C21 C20 C19 118.54(17) . . ?
C21 C20 C28 119.92(16) . . ?
C7 C8 C13 122.59(15) . . ?
C9 C8 C7 118.36(16) . . ?
C9 C8 C13 118.95(16) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.11(17) . . ?
C10 C11 H11 119.4 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.98(17) . . ?
C5 C4 H4 120.5 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.33(17) . . ?
C10 C9 H9 119.3 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.72(16) . . ?
C4 C3 H3 119.1 . . ?
C6 C5 C4 121.12(15) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C19 C24 C25 121.39(15) . . ?
C23 C24 C19 118.28(17) . . ?
C23 C24 C25 120.30(17) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.13(16) . . ?
C9 C10 H10 119.9 . . ?
C12 C16 H16 107.5 . . ?
C12 C16 C18 112.77(16) . . ?
C12 C16 C17 110.75(14) . . ?
C18 C16 H16 107.5 . . ?
C17 C16 H16 107.5 . . ?
C17 C16 C18 110.45(16) . . ?
C8 C13 H13 107.6 . . ?
C8 C13 C15 110.13(15) . . ?
C14 C13 C8 113.20(16) . . ?
C14 C13 H13 107.6 . . ?
C14 C13 C15 110.61(16) . . ?
C15 C13 H13 107.6 . . ?
C20 C28 H28 107.5 . . ?
C20 C28 C29 111.81(16) . . ?
C20 C28 C30 111.64(17) . . ?
C29 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C30 C28 C29 110.63(16) . . ?
C24 C25 H25 107.3 . . ?
C24 C25 C27 110.59(17) . . ?
C27 C25 H25 107.3 . . ?
C26 C25 C24 114.17(16) . . ?
C26 C25 H25 107.3 . . ?
C26 C25 C27 109.86(17) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.91(18) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.50(17) . . ?
C23 C22 H22 119.8 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.70(18) . . ?
C22 C23 H23 119.7 . . ?
P2 C33 H33A 109.5 . . ?
P2 C33 H33B 109.5 . . ?
P2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C47 C42 C41 120.8(2) . . ?
C43 C42 C47 117.9(2) . . ?
C43 C42 C41 121.3(2) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P2 C32 H32A 109.5 . . ?
P2 C32 H32B 109.5 . . ?
P2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P2 C31 H31A 109.5 . . ?
P2 C31 H31B 109.5 . . ?
P2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C37 C36 C35 121.9(2) . . ?
C54 C49 C50 117.6(2) . . ?
C54 C49 C48 121.1(3) . . ?
C50 C49 C48 121.4(3) . . ?
C42 C47 H47 119.3 . . ?
C46 C47 C42 121.5(2) . . ?
C46 C47 H47 119.3 . . ?
C36 C35 C40 117.6(2) . . ?
C36 C35 C34 121.5(3) . . ?
C40 C35 C34 120.9(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37 120.0 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.9(2) . . ?
C44 C43 H43 119.6 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(3) . . ?
C39 C38 H38 120.4 . . ?
C49 C54 H54 119.2 . . ?
C53 C54 C49 121.6(3) . . ?
C53 C54 H54 119.2 . . ?
C35 C40 H40 119.3 . . ?
C39 C40 C35 121.4(2) . . ?
C39 C40 H40 119.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C54 C53 H53 119.8 . . ?
C52 C53 C54 120.4(3) . . ?
C52 C53 H53 119.8 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(2) . . ?
C40 C39 H39 120.1 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.9(3) . . ?
C51 C50 H50 119.6 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C46 C45 C44 119.3(3) . . ?
C43 C44 C45 120.3(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.1(3) . . ?
C45 C46 H46 119.9 . . ?
C53 C52 H52 120.4 . . ?
C53 C52 C51 119.3(3) . . ?
C51 C52 H52 120.4 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(3) . . ?
C52 C51 H51 119.9 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
P1 O3 1.6903(12) . ?
P1 O1 1.4640(14) . ?
P1 O2 1.4722(14) . ?
P1 C1 1.8242(17) . ?
P2 O3 1.5599(12) . ?
P2 C33 1.759(2) . ?
P2 C32 1.7768(19) . ?
P2 C31 1.762(2) . ?
C7 C12 1.405(2) . ?
C7 C6 1.512(2) . ?
C7 C8 1.412(2) . ?
C2 C19 1.508(2) . ?
C2 C1 1.405(2) . ?
C2 C3 1.396(2) . ?
C12 C11 1.394(2) . ?
C12 C16 1.521(2) . ?
C6 C1 1.417(2) . ?
C6 C5 1.382(2) . ?
C19 C20 1.401(2) . ?
C19 C24 1.403(2) . ?
C20 C28 1.517(3) . ?
C20 C21 1.392(2) . ?
C8 C9 1.390(2) . ?
C8 C13 1.520(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.380(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.378(2) . ?
C4 C5 1.383(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(2) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C24 C25 1.520(3) . ?
C24 C23 1.399(2) . ?
C10 H10 0.9300 . ?
C16 H16 0.9800 . ?
C16 C18 1.531(3) . ?
C16 C17 1.523(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.518(3) . ?
C13 C15 1.531(3) . ?
C28 H28 0.9800 . ?
C28 C29 1.529(3) . ?
C28 C30 1.525(3) . ?
C25 H25 0.9800 . ?
C25 C27 1.520(3) . ?
C25 C26 1.519(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(3) . ?
C23 H23 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C42 C47 1.379(3) . ?
C42 C43 1.374(3) . ?
C42 C41 1.496(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C35 1.375(3) . ?
C36 C37 1.373(3) . ?
C49 C54 1.375(3) . ?
C49 C50 1.380(4) . ?
C49 C48 1.498(3) . ?
C47 H47 0.9300 . ?
C47 C46 1.370(3) . ?
C35 C40 1.378(3) . ?
C35 C34 1.485(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C38 1.368(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C44 1.375(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(4) . ?
C54 H54 0.9300 . ?
C54 C53 1.368(4) . ?
C40 H40 0.9300 . ?
C40 C39 1.376(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C53 H53 0.9300 . ?
C53 C52 1.359(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C39 H39 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.379(4) . ?
C45 H45 0.9300 . ?
C45 C44 1.377(4) . ?
C45 C46 1.365(4) . ?
C44 H44 0.9300 . ?
C46 H46 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.373(4) . ?
C51 H51 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
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
O3 P1 C1 C2 2.39(16) . . . . ?
O3 P1 C1 C6 -176.92(12) . . . . ?
O1 P1 O3 P2 -59.30(12) . . . . ?
O1 P1 C1 C2 -108.87(16) . . . . ?
O1 P1 C1 C6 71.81(14) . . . . ?
O2 P1 O3 P2 71.07(12) . . . . ?
O2 P1 C1 C2 112.97(15) . . . . ?
O2 P1 C1 C6 -66.34(14) . . . . ?
C7 C12 C11 C10 0.1(3) . . . . ?
C7 C12 C16 C18 -138.40(16) . . . . ?
C7 C12 C16 C17 97.25(19) . . . . ?
C7 C6 C1 P1 -10.9(2) . . . . ?
C7 C6 C1 C2 169.77(15) . . . . ?
C7 C6 C5 C4 -172.94(15) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C7 C8 C13 C14 125.20(18) . . . . ?
C7 C8 C13 C15 -110.41(18) . . . . ?
C2 C19 C20 C28 8.8(2) . . . . ?
C2 C19 C20 C21 -172.07(16) . . . . ?
C2 C19 C24 C25 -6.3(2) . . . . ?
C2 C19 C24 C23 171.55(17) . . . . ?
C12 C7 C6 C1 95.9(2) . . . . ?
C12 C7 C6 C5 -89.98(19) . . . . ?
C12 C7 C8 C9 -0.9(2) . . . . ?
C12 C7 C8 C13 175.43(15) . . . . ?
C12 C11 C10 C9 -0.5(3) . . . . ?
C6 C7 C12 C11 176.21(15) . . . . ?
C6 C7 C12 C16 -0.6(2) . . . . ?
C6 C7 C8 C9 -176.70(15) . . . . ?
C6 C7 C8 C13 -0.4(2) . . . . ?
C19 C2 C1 P1 8.6(3) . . . . ?
C19 C2 C1 C6 -172.15(16) . . . . ?
C19 C2 C3 C4 175.36(15) . . . . ?
C19 C20 C28 C29 -117.18(18) . . . . ?
C19 C20 C28 C30 118.28(18) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C19 C24 C25 C27 94.5(2) . . . . ?
C19 C24 C25 C26 -140.96(19) . . . . ?
C19 C24 C23 C22 1.2(3) . . . . ?
C1 P1 O3 P2 -175.29(10) . . . . ?
C1 C2 C19 C20 -104.3(2) . . . . ?
C1 C2 C19 C24 81.8(2) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C1 C6 C5 C4 1.4(3) . . . . ?
C20 C19 C24 C25 179.87(16) . . . . ?
C20 C19 C24 C23 -2.3(3) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C8 C7 C12 C11 0.6(2) . . . . ?
C8 C7 C12 C16 -176.22(15) . . . . ?
C8 C7 C6 C1 -88.41(20) . . . . ?
C8 C7 C6 C5 85.77(19) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C11 C12 C16 C18 44.8(2) . . . . ?
C11 C12 C16 C17 -79.5(2) . . . . ?
C9 C8 C13 C14 -58.5(2) . . . . ?
C9 C8 C13 C15 65.9(2) . . . . ?
C3 C2 C19 C20 79.2(2) . . . . ?
C3 C2 C19 C24 -94.69(19) . . . . ?
C3 C2 C1 P1 -175.10(13) . . . . ?
C3 C2 C1 C6 4.2(2) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
C5 C6 C1 P1 175.17(13) . . . . ?
C5 C6 C1 C2 -4.2(2) . . . . ?
C5 C4 C3 C2 -1.5(3) . . . . ?
C24 C19 C20 C28 -177.44(16) . . . . ?
C24 C19 C20 C21 1.7(3) . . . . ?
C16 C12 C11 C10 177.00(16) . . . . ?
C13 C8 C9 C10 -175.95(16) . . . . ?
C28 C20 C21 C22 179.12(18) . . . . ?
C25 C24 C23 C22 179.06(18) . . . . ?
C21 C20 C28 C29 63.7(2) . . . . ?
C21 C20 C28 C30 -60.9(2) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C23 C24 C25 C27 -83.3(2) . . . . ?
C23 C24 C25 C26 41.2(3) . . . . ?
C33 P2 O3 P1 -61.74(12) . . . . ?
C42 C47 C46 C45 1.0(4) . . . . ?
C42 C43 C44 C45 0.2(4) . . . . ?
C32 P2 O3 P1 -179.91(11) . . . . ?
C31 P2 O3 P1 62.26(13) . . . . ?
C36 C35 C40 C39 0.1(3) . . . . ?
C36 C37 C38 C39 0.6(3) . . . . ?
C49 C54 C53 C52 -0.5(3) . . . . ?
C49 C50 C51 C52 0.5(4) . . . . ?
C47 C42 C43 C44 0.0(3) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C35 C40 C39 C38 0.9(4) . . . . ?
C37 C36 C35 C40 -0.7(3) . . . . ?
C37 C36 C35 C34 178.1(2) . . . . ?
C37 C38 C39 C40 -1.2(3) . . . . ?
C43 C42 C47 C46 -0.5(3) . . . . ?
C54 C49 C50 C51 -1.2(4) . . . . ?
C54 C53 C52 C51 -0.4(4) . . . . ?
C53 C52 C51 C50 0.3(4) . . . . ?
C41 C42 C47 C46 -179.8(2) . . . . ?
C41 C42 C43 C44 179.2(2) . . . . ?
C50 C49 C54 C53 1.2(3) . . . . ?
C44 C45 C46 C47 -0.9(4) . . . . ?
C46 C45 C44 C43 0.3(4) . . . . ?
C34 C35 C40 C39 -178.8(2) . . . . ?
C48 C49 C54 C53 -178.8(2) . . . . ?
C48 C49 C50 C51 178.8(2) . . . . ?
