#------------------------------------------------------------------------------
#$Date: 2024-05-05 03:48:12 +0300 (Sun, 05 May 2024) $
#$Revision: 291509 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/29/7132944.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_7132944
loop_
_publ_author_name
'Gu, Chen'
'Yatabe, Takafumi'
'Yamaguchi, Kazuya'
'Suzuki, Kosuke'
_publ_section_title
;
 Photocatalytic aerobic α-oxygenation of amides to imides using a
 highly durable decatungstate tetraphenylphosphonium salt.
;
_journal_issue                   37
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4906
_journal_page_last               4909
_journal_paper_doi               10.1039/d4cc01016g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'O32 W10, 4(C24 H20 P), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H86 N2 O32 P4 W10'
_chemical_formula_weight         3790.08
_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     direct
_audit_creation_date             2024-02-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-28 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                117.2164(16)
_cell_angle_beta                 113.8480(16)
_cell_angle_gamma                92.6580(14)
_cell_formula_units_Z            1
_cell_length_a                   13.5793(2)
_cell_length_b                   15.3135(3)
_cell_length_c                   15.4699(2)
_cell_measurement_reflns_used    41393
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.4880
_cell_measurement_theta_min      1.7170
_cell_volume                     2508.49(10)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  88.00   0.50    1.20    --   14.68  59.00  20.00  110
  2  ω      4.00  86.00   0.50    1.20    --   14.68  38.00   0.00  164
  3  ω    -52.00  20.00   0.50    1.20    --   14.68 -19.00 -90.00  144
  4  ω    -56.00  31.00   0.50    1.20    --   14.68 -59.00-119.00  174
  5  ω    -86.00   3.00   0.50    1.20    --  -13.75 -77.00-150.00  178
  6  ω    -47.00   3.00   0.50    1.20    --  -13.75 -57.00 -30.00  100
  7  ω    -86.00   3.00   0.50    1.20    --  -13.75 -59.00-119.00  178
  8  ω    -29.00  58.00   0.50    1.20    --  -13.75  59.00  20.00  174
  9  ω    -85.00  -1.00   0.50    1.20    --  -13.75 -57.00  90.00  168
 10  ω    -27.00  45.00   0.50    1.20    --   16.00 -88.00 137.99  144
 11  ω    -26.00  -1.00   0.50    1.20    --   16.00 -90.00  64.51   50
 12  ω    -17.00  47.00   0.50    1.20    --   14.68 -95.00  12.49  128
 13  ω      5.00  46.00   0.50    1.20    --   16.00 -90.00  64.51   82
 14  ω    -24.00  13.00   0.50    1.20    --   16.00 -92.00 -64.50   74
 15  ω     22.00  47.00   0.50    1.20    --   16.00 -92.00 -64.50   50
 16  ω     -1.00  52.00   0.50    1.20    --   16.00-103.00-141.69  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0186401000
_diffrn_orient_matrix_UB_12      -0.0248128000
_diffrn_orient_matrix_UB_13      -0.0576874000
_diffrn_orient_matrix_UB_21      -0.0393733000
_diffrn_orient_matrix_UB_22      0.0285871000
_diffrn_orient_matrix_UB_23      -0.0051948000
_diffrn_orient_matrix_UB_31      0.0406298000
_diffrn_orient_matrix_UB_32      0.0389698000
_diffrn_orient_matrix_UB_33      0.0097505000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            87086
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.710
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.509
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.818
_refine_diff_density_min         -1.849
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         15302
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0443P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12122
_reflns_number_total             15302
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01016g2.cif
_cod_data_source_block           TPPW10
_cod_depositor_comments          'Adding full bibliography for 7132944.cif.'
_cod_original_cell_volume        2508.47(9)
_cod_database_code               7132944
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C100H86N2P4W10O32
_chemical_oxdiff_usercomment     240102_test
_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   0.596
_shelx_estimated_absorpt_t_min   0.596
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.929
_oxdiff_exptl_absorpt_empirical_full_min 0.680
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
W1 W 0.56059(2) 0.70970(2) 0.90664(2) 0.01757(5) Uani 1 1 d . . . . .
W2 W 0.66837(2) 0.93469(2) 1.13801(2) 0.01643(5) Uani 1 1 d . . . . .
W3 W 0.65476(2) 0.91660(2) 0.91376(2) 0.01629(5) Uani 1 1 d . . . . .
W4 W 0.38414(2) 0.80429(2) 0.77934(2) 0.01705(5) Uani 1 1 d . . . . .
W5 W 0.39799(2) 0.82262(2) 1.00342(2) 0.01676(5) Uani 1 1 d . . . . .
O1 O 0.5845(3) 0.5922(3) 0.8685(3) 0.0241(8) Uani 1 1 d . . . . .
O2 O 0.7747(3) 0.9670(3) 1.2644(3) 0.0226(8) Uani 1 1 d . . . . .
O3 O 0.7521(3) 0.9329(3) 0.8750(3) 0.0209(8) Uani 1 1 d . . . . .
O4 O 0.2826(3) 0.7406(3) 0.6427(3) 0.0232(8) Uani 1 1 d . . . . .
O5 O 0.3045(3) 0.7787(3) 1.0335(3) 0.0230(8) Uani 1 1 d . . . . .
O6 O 0.5258(3) 0.8663(2) 0.9574(3) 0.0179(7) Uani 1 1 d . . . . .
O7 O 0.6651(3) 0.7916(3) 1.0615(3) 0.0192(7) Uani 1 1 d . . . . .
O8 O 0.6555(3) 0.7759(2) 0.8800(3) 0.0183(7) Uani 1 1 d . . . . .
O9 O 0.4358(3) 0.6865(3) 0.7731(3) 0.0198(7) Uani 1 1 d . . . . .
O10 O 0.4484(3) 0.7031(3) 0.9541(3) 0.0181(7) Uani 1 1 d . . . . .
O11 O 0.7436(3) 0.9580(3) 1.0659(3) 0.0184(7) Uani 1 1 d . . . . .
O12 O 0.5148(3) 0.8511(3) 0.7770(3) 0.0194(7) Uani 1 1 d . . . . .
O13 O 0.3076(3) 0.7846(3) 0.8526(3) 0.0188(7) Uani 1 1 d . . . . .
O14 O 0.5360(3) 0.8889(3) 1.1415(3) 0.0186(7) Uani 1 1 d . . . . .
O15 O 0.6374(3) 1.0632(3) 1.1742(3) 0.0184(7) Uani 1 1 d . . . . .
O16 O 0.6232(3) 1.0427(3) 0.9550(3) 0.0193(7) Uani 1 1 d . . . . .
P1 P 0.77879(14) 0.89753(11) 0.54201(13) 0.0272(3) Uani 1 1 d . . . . .
C1 C 0.8811(5) 0.8713(4) 0.6365(5) 0.0273(12) Uani 1 1 d . . . . .
C2 C 0.9714(7) 0.8432(6) 0.6191(8) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.973089 0.831387 0.553923 0.065 Uiso 1 1 calc R U . . .
C3 C 1.0570(7) 0.8330(7) 0.6965(10) 0.070(3) Uani 1 1 d . . . . .
H3 H 1.117523 0.813423 0.683971 0.084 Uiso 1 1 calc R U . . .
C4 C 1.0571(6) 0.8503(5) 0.7908(8) 0.054(2) Uani 1 1 d . . . . .
H4 H 1.118368 0.844641 0.844559 0.065 Uiso 1 1 calc R U . . .
C5 C 0.9662(5) 0.8765(4) 0.8088(6) 0.0350(15) Uani 1 1 d . . . . .
H5 H 0.964951 0.886899 0.873669 0.042 Uiso 1 1 calc R U . . .
C6 C 0.8785(5) 0.8872(4) 0.7312(5) 0.0255(12) Uani 1 1 d . . . . .
H6 H 0.817100 0.905184 0.742869 0.031 Uiso 1 1 calc R U . . .
C11 C 0.7188(6) 0.7870(4) 0.4059(5) 0.0322(14) Uani 1 1 d . . . . .
C12 C 0.6814(6) 0.7925(5) 0.3123(6) 0.0378(16) Uani 1 1 d . . . . .
H12 H 0.697251 0.856961 0.318850 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6203(7) 0.7043(5) 0.2076(6) 0.0476(19) Uani 1 1 d . . . . .
H13 H 0.593035 0.708144 0.142749 0.057 Uiso 1 1 calc R U . . .
C14 C 0.6003(7) 0.6117(5) 0.2004(6) 0.0420(17) Uani 1 1 d . . . . .
H14 H 0.559790 0.551471 0.129036 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6363(7) 0.6027(5) 0.2912(6) 0.0433(18) Uani 1 1 d . . . . .
H15 H 0.619293 0.537823 0.283437 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6983(6) 0.6907(5) 0.3955(6) 0.0385(16) Uani 1 1 d . . . . .
H16 H 0.726839 0.685846 0.459732 0.046 Uiso 1 1 calc R U . . .
C21 C 0.6683(5) 0.9219(4) 0.5779(5) 0.0273(12) Uani 1 1 d . . . . .
C22 C 0.5731(7) 0.8453(5) 0.5292(7) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.560340 0.779803 0.468948 0.058 Uiso 1 1 calc R U . . .
C23 C 0.4957(8) 0.8626(5) 0.5672(8) 0.060(3) Uani 1 1 d . . . . .
H23 H 0.429982 0.809010 0.533116 0.072 Uiso 1 1 calc R U . . .
C24 C 0.5134(6) 0.9574(5) 0.6545(5) 0.0341(15) Uani 1 1 d . . . . .
H24 H 0.461283 0.968470 0.682196 0.041 Uiso 1 1 calc R U . . .
C25 C 0.6060(5) 1.0357(5) 0.7012(5) 0.0332(14) Uani 1 1 d . . . . .
H25 H 0.616267 1.102051 0.758694 0.040 Uiso 1 1 calc R U . . .
C26 C 0.6853(5) 1.0180(5) 0.6641(5) 0.0321(13) Uani 1 1 d . . . . .
H26 H 0.750811 1.071599 0.697907 0.039 Uiso 1 1 calc R U . . .
C31 C 0.8423(6) 1.0107(4) 0.5530(5) 0.0322(14) Uani 1 1 d . . . . .
C32 C 0.7723(7) 1.0548(5) 0.5011(6) 0.0400(16) Uani 1 1 d . . . . .
H32 H 0.693400 1.023907 0.458815 0.048 Uiso 1 1 calc R U . . .
C33 C 0.8187(9) 1.1444(5) 0.5117(6) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.772180 1.173382 0.473866 0.065 Uiso 1 1 calc R U . . .
C34 C 0.9335(9) 1.1911(5) 0.5780(7) 0.058(3) Uani 1 1 d . . . . .
H34 H 0.964640 1.253949 0.587892 0.070 Uiso 1 1 calc R U . . .
C35 C 1.0026(8) 1.1484(5) 0.6292(7) 0.051(2) Uani 1 1 d . . . . .
H35 H 1.081226 1.180770 0.672941 0.061 Uiso 1 1 calc R U . . .
C36 C 0.9578(7) 1.0570(5) 0.6174(6) 0.0416(17) Uani 1 1 d . . . . .
H36 H 1.005504 1.026878 0.652816 0.050 Uiso 1 1 calc R U . . .
P2 P 0.87762(13) 0.55974(11) 0.75921(13) 0.0286(3) Uani 1 1 d . . . . .
C41 C 0.9327(4) 0.6712(4) 0.8952(4) 0.0233(11) Uani 1 1 d . . . . .
C42 C 0.8688(4) 0.6887(4) 0.9494(4) 0.0221(11) Uani 1 1 d . . . . .
H42 H 0.799734 0.639758 0.916806 0.027 Uiso 1 1 calc R U . . .
C43 C 0.9062(5) 0.7774(4) 1.0507(5) 0.0256(11) Uani 1 1 d . . . . .
H43 H 0.862804 0.789971 1.088064 0.031 Uiso 1 1 calc R U . . .
C44 C 1.0074(5) 0.8483(4) 1.0978(5) 0.0261(12) Uani 1 1 d . . . . .
H44 H 1.032438 0.909615 1.167172 0.031 Uiso 1 1 calc R U . . .
C45 C 1.0722(5) 0.8313(5) 1.0457(5) 0.0325(14) Uani 1 1 d . . . . .
H45 H 1.141255 0.880677 1.079019 0.039 Uiso 1 1 calc R U . . .
C46 C 1.0365(5) 0.7421(5) 0.9444(5) 0.0334(14) Uani 1 1 d . . . . .
H46 H 1.081570 0.728958 0.908709 0.040 Uiso 1 1 calc R U . . .
C51 C 0.7612(5) 0.5718(4) 0.6606(5) 0.0290(13) Uani 1 1 d . . . . .
C52 C 0.7186(5) 0.6558(5) 0.6938(5) 0.0346(15) Uani 1 1 d . . . . .
H52 H 0.751475 0.707668 0.769913 0.042 Uiso 1 1 calc R U . . .
C53 C 0.6287(5) 0.6632(5) 0.6159(5) 0.0365(15) Uani 1 1 d . . . . .
H53 H 0.598566 0.719271 0.638692 0.044 Uiso 1 1 calc R U . . .
C54 C 0.5822(5) 0.5890(5) 0.5044(5) 0.0317(14) Uani 1 1 d . . . . .
H54 H 0.521487 0.595324 0.450917 0.038 Uiso 1 1 calc R U . . .
C55 C 0.6244(6) 0.5054(5) 0.4706(5) 0.0353(15) Uani 1 1 d . . . . .
H55 H 0.591610 0.454145 0.394363 0.042 Uiso 1 1 calc R U . . .
C56 C 0.7132(6) 0.4971(4) 0.5476(5) 0.0335(14) Uani 1 1 d . . . . .
H56 H 0.742394 0.440427 0.524334 0.040 Uiso 1 1 calc R U . . .
C61A C 0.8272(8) 0.4580(7) 0.7583(9) 0.029(4) Uani 0.457(6) 1 d G . P A 1
C62A C 0.8981(6) 0.4013(8) 0.7847(9) 0.035(3) Uani 0.457(6) 1 d G . P A 1
H62A H 0.969936 0.412446 0.789371 0.042 Uiso 0.457(6) 1 calc R U P A 1
C63A C 0.8638(8) 0.3282(7) 0.8042(9) 0.037(3) Uani 0.457(6) 1 d G . P A 1
H63A H 0.912298 0.289478 0.822192 0.044 Uiso 0.457(6) 1 calc R U P A 1
C64A C 0.7587(9) 0.3119(7) 0.7973(10) 0.034(4) Uani 0.457(6) 1 d G . P A 1
H64A H 0.735281 0.261978 0.810585 0.040 Uiso 0.457(6) 1 calc R U P A 1
C65A C 0.6878(7) 0.3686(8) 0.7709(9) 0.052(4) Uani 0.457(6) 1 d G . P A 1
H65A H 0.615901 0.357445 0.766155 0.062 Uiso 0.457(6) 1 calc R U P A 1
C66A C 0.7220(7) 0.4417(7) 0.7514(8) 0.029(3) Uani 0.457(6) 1 d G . P A 1
H66A H 0.673537 0.480414 0.733334 0.034 Uiso 0.457(6) 1 calc R U P A 1
C71A C 0.9880(6) 0.5597(8) 0.7206(7) 0.017(3) Uani 0.457(6) 1 d G . P A 1
C72A C 1.0884(7) 0.5514(7) 0.7870(6) 0.030(3) Uani 0.457(6) 1 d G . P A 1
H72A H 1.096753 0.547398 0.848986 0.036 Uiso 0.457(6) 1 calc R U P A 1
C73A C 1.1765(6) 0.5490(7) 0.7626(7) 0.030(3) Uani 0.457(6) 1 d G . P A 1
H73A H 1.245152 0.543296 0.807995 0.035 Uiso 0.457(6) 1 calc R U P A 1
C74A C 1.1643(7) 0.5548(8) 0.6719(7) 0.022(3) Uani 0.457(6) 1 d G . P A 1
H74A H 1.224529 0.553136 0.655300 0.026 Uiso 0.457(6) 1 calc R U P A 1
C75A C 1.0639(8) 0.5631(8) 0.6056(6) 0.035(4) Uani 0.457(6) 1 d G . P A 1
H75A H 1.055505 0.567079 0.543595 0.042 Uiso 0.457(6) 1 calc R U P A 1
C76A C 0.9757(7) 0.5655(8) 0.6299(7) 0.030(3) Uani 0.457(6) 1 d G . P A 1
H76A H 0.907103 0.571182 0.584584 0.036 Uiso 0.457(6) 1 calc R U P A 1
C61B C 0.8379(6) 0.4475(5) 0.7736(6) 0.018(3) Uani 0.543(6) 1 d G . P A 2
C62B C 0.9124(5) 0.4433(6) 0.8642(6) 0.034(3) Uani 0.543(6) 1 d G . P A 2
H62B H 0.982791 0.494068 0.915839 0.040 Uiso 0.543(6) 1 calc R U P A 2
C63B C 0.8838(6) 0.3649(7) 0.8792(7) 0.040(3) Uani 0.543(6) 1 d G . P A 2
H63B H 0.934705 0.362041 0.941146 0.048 Uiso 0.543(6) 1 calc R U P A 2
C64B C 0.7807(7) 0.2906(6) 0.8037(8) 0.036(4) Uani 0.543(6) 1 d G . P A 2
H64B H 0.761206 0.236997 0.813965 0.043 Uiso 0.543(6) 1 calc R U P A 2
C65B C 0.7062(6) 0.2947(6) 0.7131(7) 0.046(4) Uani 0.543(6) 1 d G . P A 2
H65B H 0.635791 0.243978 0.661476 0.055 Uiso 0.543(6) 1 calc R U P A 2
C66B C 0.7348(6) 0.3732(6) 0.6981(6) 0.034(3) Uani 0.543(6) 1 d G . P A 2
H66B H 0.683875 0.376005 0.636168 0.040 Uiso 0.543(6) 1 calc R U P A 2
C71B C 0.9817(7) 0.5332(7) 0.7159(8) 0.028(4) Uani 0.543(6) 1 d G . P A 2
C72B C 1.0382(7) 0.4602(6) 0.7181(7) 0.033(3) Uani 0.543(6) 1 d G . P A 2
H72B H 1.017451 0.414651 0.737706 0.040 Uiso 0.543(6) 1 calc R U P A 2
C73B C 1.1250(7) 0.4540(6) 0.6917(8) 0.049(4) Uani 0.543(6) 1 d G . P A 2
H73B H 1.163630 0.404069 0.693151 0.058 Uiso 0.543(6) 1 calc R U P A 2
C74B C 1.1554(8) 0.5207(7) 0.6630(9) 0.054(6) Uani 0.543(6) 1 d G . P A 2
H74B H 1.214697 0.516357 0.644922 0.065 Uiso 0.543(6) 1 calc R U P A 2
C75B C 1.0989(8) 0.5936(6) 0.6608(8) 0.039(3) Uani 0.543(6) 1 d G . P A 2
H75B H 1.119586 0.639228 0.641247 0.047 Uiso 0.543(6) 1 calc R U P A 2
C76B C 1.0120(7) 0.5999(6) 0.6873(8) 0.036(3) Uani 0.543(6) 1 d G . P A 2
H76B H 0.973406 0.649811 0.685800 0.043 Uiso 0.543(6) 1 calc R U P A 2
N101 N 0.8316(7) 0.6195(7) 1.1188(7) 0.084(3) Uani 1 1 d . . . . .
C101 C 0.6824(10) 0.4449(8) 0.9896(11) 0.106(4) Uani 1 1 d . U . . .
H10A H 0.628570 0.443254 0.923028 0.160 Uiso 1 1 calc R U . . .
H10B H 0.642681 0.433608 1.025877 0.160 Uiso 1 1 calc R U . . .
H10C H 0.719234 0.391069 0.968879 0.160 Uiso 1 1 calc R U . . .
C102 C 0.7658(7) 0.5436(6) 1.0648(8) 0.054(2) Uani 1 1 d . . . . .
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'
N N 0.0061 0.0033 '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'
W W -0.8490 6.8722 '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
O1 W1 O6 179.09(16) . . ?
O1 W1 O7 103.69(17) . . ?
O1 W1 O8 103.89(17) . . ?
O1 W1 O9 103.30(17) . . ?
O1 W1 O10 103.01(16) . . ?
O7 W1 O6 76.61(13) . . ?
O7 W1 O9 152.76(15) . . ?
O7 W1 O10 85.28(15) . . ?
O8 W1 O6 76.96(13) . . ?
O8 W1 O7 88.64(15) . . ?
O8 W1 O9 88.48(15) . . ?
O8 W1 O10 153.10(14) . . ?
O9 W1 O6 76.35(13) . . ?
O9 W1 O10 85.14(15) . . ?
O10 W1 O6 76.14(13) . . ?
O2 W2 O6 171.56(14) . . ?
O2 W2 O7 96.25(16) . . ?
O2 W2 O11 104.13(17) . . ?
O2 W2 O14 103.08(16) . . ?
O2 W2 O15 99.57(16) . . ?
O7 W2 O6 75.32(13) . . ?
O11 W2 O6 76.41(14) . . ?
O11 W2 O7 87.79(15) . . ?
O11 W2 O14 152.71(15) . . ?
O14 W2 O6 76.37(13) . . ?
O14 W2 O7 87.22(15) . . ?
O15 W2 O6 88.85(13) . . ?
O15 W2 O7 164.15(15) . . ?
O15 W2 O11 89.18(14) . . ?
O15 W2 O14 88.38(15) . . ?
O3 W3 O6 170.16(14) . . ?
O3 W3 O8 95.62(15) . . ?
O3 W3 O11 103.64(17) . . ?
O3 W3 O12 103.60(16) . . ?
O3 W3 O16 100.27(16) . . ?
O8 W3 O6 74.54(13) . . ?
O11 W3 O6 76.34(14) . . ?
O11 W3 O8 86.15(14) . . ?
O11 W3 O12 152.00(15) . . ?
O12 W3 O6 75.71(13) . . ?
O12 W3 O8 84.88(15) . . ?
O16 W3 O6 89.56(14) . . ?
O16 W3 O8 164.08(15) . . ?
O16 W3 O11 90.86(15) . . ?
O16 W3 O12 90.57(15) . . ?
O4 W4 O6 171.34(14) . . ?
O4 W4 O9 95.66(16) . . ?
O4 W4 O12 103.62(17) . . ?
O4 W4 O13 103.62(17) . . ?
O4 W4 O15 99.59(16) . 2_677 ?
O9 W4 O6 75.69(13) . . ?
O12 W4 O6 76.65(14) . . ?
O12 W4 O9 87.49(15) . . ?
O12 W4 O13 152.62(15) . . ?
O13 W4 O6 76.00(14) . . ?
O13 W4 O9 87.13(15) . . ?
O15 W4 O6 89.06(13) 2_677 . ?
O15 W4 O9 164.74(15) 2_677 . ?
O15 W4 O12 89.50(15) 2_677 . ?
O15 W4 O13 88.70(14) 2_677 . ?
O5 W5 O6 174.59(14) . . ?
O5 W5 O10 97.74(16) . . ?
O5 W5 O13 103.48(17) . . ?
O5 W5 O14 103.35(17) . . ?
O5 W5 O16 98.07(16) . 2_677 ?
O10 W5 O6 76.85(13) . . ?
O10 W5 O13 89.53(15) . . ?
O10 W5 O14 89.20(15) . . ?
O10 W5 O16 164.18(15) . 2_677 ?
O13 W5 O6 76.44(14) . . ?
O13 W5 O14 153.07(15) . . ?
O13 W5 O16 87.20(14) . 2_677 ?
O14 W5 O6 77.08(13) . . ?
O14 W5 O16 86.76(15) . 2_677 ?
O16 W5 O6 87.34(13) 2_677 . ?
W1 O6 W2 90.85(12) . . ?
W1 O6 W3 90.96(12) . . ?
W1 O6 W4 91.17(11) . . ?
W1 O6 W5 91.11(11) . . ?
W2 O6 W3 89.50(12) . . ?
W4 O6 W2 177.90(15) . . ?
W4 O6 W3 89.88(11) . . ?
W5 O6 W2 90.14(11) . . ?
W5 O6 W3 177.90(16) . . ?
W5 O6 W4 90.40(12) . . ?
W1 O7 W2 117.15(18) . . ?
W1 O8 W3 117.53(17) . . ?
W1 O9 W4 116.69(17) . . ?
W5 O10 W1 115.89(17) . . ?
W3 O11 W2 117.70(18) . . ?
W4 O12 W3 117.63(17) . . ?
W5 O13 W4 117.11(18) . . ?
W5 O14 W2 116.36(17) . . ?
W4 O15 W2 175.8(2) 2_677 . ?
W3 O16 W5 174.7(2) . 2_677 ?
C1 P1 C11 108.8(3) . . ?
C1 P1 C21 109.1(3) . . ?
C1 P1 C31 109.6(3) . . ?
C11 P1 C21 107.9(3) . . ?
C11 P1 C31 113.3(3) . . ?
C21 P1 C31 108.1(3) . . ?
C2 C1 P1 118.6(5) . . ?
C6 C1 P1 121.3(4) . . ?
C6 C1 C2 119.8(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(7) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(7) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(7) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(7) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.6(6) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C12 C11 P1 123.0(4) . . ?
C12 C11 C16 119.4(6) . . ?
C16 C11 P1 117.2(5) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(6) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.5(6) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 118.6 . . ?
C15 C14 C13 122.8(6) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.5(6) . . ?
C16 C15 H15 120.7 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.1(6) . . ?
C15 C16 H16 119.9 . . ?
C22 C21 P1 121.4(4) . . ?
C22 C21 C26 119.6(5) . . ?
C26 C21 P1 118.7(5) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(6) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(7) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(6) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 119.8(6) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C32 C31 P1 118.4(5) . . ?
C32 C31 C36 120.5(6) . . ?
C36 C31 P1 121.0(5) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(8) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(7) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(7) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.1(8) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 119.1(7) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C41 P2 C71A 105.6(4) . . ?
C41 P2 C61B 105.1(3) . . ?
C51 P2 C41 110.8(3) . . ?
C51 P2 C71A 105.6(3) . . ?
C51 P2 C61B 113.0(3) . . ?
C61A P2 C41 109.5(4) . . ?
C61A P2 C51 105.8(4) . . ?
C61A P2 C71A 119.4(5) . . ?
C71B P2 C41 112.6(4) . . ?
C71B P2 C51 110.4(4) . . ?
C71B P2 C61B 104.8(4) . . ?
C42 C41 P2 118.8(4) . . ?
C42 C41 C46 120.4(5) . . ?
C46 C41 P2 120.7(4) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(5) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.7(5) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.1(5) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.9(5) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 H46 120.4 . . ?
C45 C46 C41 119.1(5) . . ?
C45 C46 H46 120.4 . . ?
C52 C51 P2 121.1(4) . . ?
C52 C51 C56 119.3(6) . . ?
C56 C51 P2 119.5(5) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.8(5) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.3(6) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.2(6) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 119.9(6) . . ?
C56 C55 H55 120.0 . . ?
C51 C56 H56 119.8 . . ?
C55 C56 C51 120.4(6) . . ?
C55 C56 H56 119.8 . . ?
C62A C61A P2 119.3(5) . . ?
C62A C61A C66A 120.0 . . ?
C66A C61A P2 119.6(5) . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C61A C66A H66A 120.0 . . ?
C65A C66A C61A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C72A C71A P2 116.0(5) . . ?
C72A C71A C76A 120.0 . . ?
C76A C71A P2 124.0(5) . . ?
C71A C72A H72A 120.0 . . ?
C73A C72A C71A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C72A C73A C74A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C73A C74A C75A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C76A C75A C74A 120.0 . . ?
C76A C75A H75A 120.0 . . ?
C71A C76A H76A 120.0 . . ?
C75A C76A C71A 120.0 . . ?
C75A C76A H76A 120.0 . . ?
C62B C61B P2 118.7(4) . . ?
C62B C61B C66B 120.0 . . ?
C66B C61B P2 121.2(4) . . ?
C61B C62B H62B 120.0 . . ?
C63B C62B C61B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C62B C63B C64B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C65B C64B C63B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C64B C65B C66B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C61B C66B H66B 120.0 . . ?
C65B C66B C61B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C72B C71B P2 126.0(5) . . ?
C72B C71B C76B 120.0 . . ?
C76B C71B P2 113.8(5) . . ?
C71B C72B H72B 120.0 . . ?
C71B C72B C73B 120.0 . . ?
C73B C72B H72B 120.0 . . ?
C72B C73B H73B 120.0 . . ?
C74B C73B C72B 120.0 . . ?
C74B C73B H73B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C73B C74B C75B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C74B C75B C76B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C71B C76B H76B 120.0 . . ?
C75B C76B C71B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
N101 C102 C101 176.4(10) . . ?
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
W1 O1 1.712(3) . ?
W1 O6 2.296(3) . ?
W1 O7 1.914(4) . ?
W1 O8 1.884(3) . ?
W1 O9 1.926(4) . ?
W1 O10 1.958(3) . ?
W2 O2 1.708(4) . ?
W2 O6 2.326(3) . ?
W2 O7 1.944(3) . ?
W2 O11 1.915(3) . ?
W2 O14 1.929(4) . ?
W2 O15 1.903(3) . ?
W3 O3 1.708(4) . ?
W3 O6 2.329(3) . ?
W3 O8 1.973(3) . ?
W3 O11 1.915(3) . ?
W3 O12 1.930(4) . ?
W3 O16 1.869(3) . ?
W4 O4 1.719(4) . ?
W4 O6 2.312(3) . ?
W4 O9 1.941(3) . ?
W4 O12 1.902(4) . ?
W4 O13 1.922(3) . ?
W4 O15 1.901(3) 2_677 ?
W5 O5 1.722(4) . ?
W5 O6 2.300(3) . ?
W5 O10 1.914(3) . ?
W5 O13 1.914(3) . ?
W5 O14 1.926(4) . ?
W5 O16 1.934(3) 2_677 ?
P1 C1 1.781(6) . ?
P1 C11 1.785(6) . ?
P1 C21 1.799(6) . ?
P1 C31 1.802(6) . ?
C1 C2 1.404(8) . ?
C1 C6 1.386(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.358(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(8) . ?
C6 H6 0.9500 . ?
C11 C12 1.373(9) . ?
C11 C16 1.410(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(9) . ?
C16 H16 0.9500 . ?
C21 C22 1.371(9) . ?
C21 C26 1.386(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(8) . ?
C26 H26 0.9500 . ?
C31 C32 1.394(9) . ?
C31 C36 1.394(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.367(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.401(9) . ?
C36 H36 0.9500 . ?
P2 C41 1.795(5) . ?
P2 C51 1.788(6) . ?
P2 C61A 1.664(7) . ?
P2 C71A 1.823(7) . ?
P2 C61B 1.913(6) . ?
P2 C71B 1.783(6) . ?
C41 C42 1.389(7) . ?
C41 C46 1.407(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.376(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(8) . ?
C46 H46 0.9500 . ?
C51 C52 1.399(8) . ?
C51 C56 1.403(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.392(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.371(10) . ?
C56 H56 0.9500 . ?
C61A C62A 1.3900 . ?
C61A C66A 1.3900 . ?
C62A H62A 0.9500 . ?
C62A C63A 1.3900 . ?
C63A H63A 0.9500 . ?
C63A C64A 1.3900 . ?
C64A H64A 0.9500 . ?
C64A C65A 1.3900 . ?
C65A H65A 0.9500 . ?
C65A C66A 1.3900 . ?
C66A H66A 0.9500 . ?
C71A C72A 1.3900 . ?
C71A C76A 1.3900 . ?
C72A H72A 0.9500 . ?
C72A C73A 1.3900 . ?
C73A H73A 0.9500 . ?
C73A C74A 1.3900 . ?
C74A H74A 0.9500 . ?
C74A C75A 1.3900 . ?
C75A H75A 0.9500 . ?
C75A C76A 1.3900 . ?
C76A H76A 0.9500 . ?
C61B C62B 1.3900 . ?
C61B C66B 1.3900 . ?
C62B H62B 0.9500 . ?
C62B C63B 1.3900 . ?
C63B H63B 0.9500 . ?
C63B C64B 1.3900 . ?
C64B H64B 0.9500 . ?
C64B C65B 1.3900 . ?
C65B H65B 0.9500 . ?
C65B C66B 1.3900 . ?
C66B H66B 0.9500 . ?
C71B C72B 1.3900 . ?
C71B C76B 1.3900 . ?
C72B H72B 0.9500 . ?
C72B C73B 1.3900 . ?
C73B H73B 0.9500 . ?
C73B C74B 1.3900 . ?
C74B H74B 0.9500 . ?
C74B C75B 1.3900 . ?
C75B H75B 0.9500 . ?
C75B C76B 1.3900 . ?
C76B H76B 0.9500 . ?
N101 C102 1.122(10) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 C102 1.445(13) . ?
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
O1 W1 O8 W3 -179.81(19) . . . . ?
O6 W1 O8 W3 0.52(17) . . . . ?
O7 W1 O8 W3 -76.0(2) . . . . ?
O9 W1 O8 W3 76.9(2) . . . . ?
O10 W1 O8 W3 0.7(4) . . . . ?
P1 C1 C2 C3 173.3(6) . . . . ?
P1 C1 C6 C5 -173.1(4) . . . . ?
P1 C11 C12 C13 -170.4(6) . . . . ?
P1 C11 C16 C15 170.1(5) . . . . ?
P1 C21 C22 C23 172.2(7) . . . . ?
P1 C21 C26 C25 -173.4(5) . . . . ?
P1 C31 C32 C33 177.6(5) . . . . ?
P1 C31 C36 C35 -176.0(5) . . . . ?
C1 P1 C11 C12 -148.2(6) . . . . ?
C1 P1 C11 C16 39.1(6) . . . . ?
C1 P1 C21 C22 -93.7(6) . . . . ?
C1 P1 C21 C26 80.1(5) . . . . ?
C1 P1 C31 C32 -168.4(5) . . . . ?
C1 P1 C31 C36 7.6(6) . . . . ?
C1 C2 C3 C4 -0.5(12) . . . . ?
C2 C1 C6 C5 0.9(8) . . . . ?
C2 C3 C4 C5 1.8(12) . . . . ?
C3 C4 C5 C6 -1.7(10) . . . . ?
C4 C5 C6 C1 0.3(8) . . . . ?
C6 C1 C2 C3 -0.9(10) . . . . ?
C11 P1 C1 C2 58.2(6) . . . . ?
C11 P1 C1 C6 -127.7(5) . . . . ?
C11 P1 C21 C22 24.4(6) . . . . ?
C11 P1 C21 C26 -161.8(5) . . . . ?
C11 P1 C31 C32 69.8(5) . . . . ?
C11 P1 C31 C36 -114.1(5) . . . . ?
C11 C12 C13 C14 -1.3(11) . . . . ?
C12 C11 C16 C15 -2.9(10) . . . . ?
C12 C13 C14 C15 1.0(12) . . . . ?
C13 C14 C15 C16 -1.8(12) . . . . ?
C14 C15 C16 C11 2.7(11) . . . . ?
C16 C11 C12 C13 2.2(10) . . . . ?
C21 P1 C1 C2 175.7(5) . . . . ?
C21 P1 C1 C6 -10.2(5) . . . . ?
C21 P1 C11 C12 93.5(6) . . . . ?
C21 P1 C11 C16 -79.2(6) . . . . ?
C21 P1 C31 C32 -49.7(5) . . . . ?
C21 P1 C31 C36 126.4(5) . . . . ?
C21 C22 C23 C24 0.2(13) . . . . ?
C22 C21 C26 C25 0.5(9) . . . . ?
C22 C23 C24 C25 2.3(12) . . . . ?
C23 C24 C25 C26 -3.3(10) . . . . ?
C24 C25 C26 C21 1.9(9) . . . . ?
C26 C21 C22 C23 -1.5(11) . . . . ?
C31 P1 C1 C2 -66.1(6) . . . . ?
C31 P1 C1 C6 107.9(5) . . . . ?
C31 P1 C11 C12 -26.1(7) . . . . ?
C31 P1 C11 C16 161.2(5) . . . . ?
C31 P1 C21 C22 147.3(6) . . . . ?
C31 P1 C21 C26 -39.0(5) . . . . ?
C31 C32 C33 C34 -2.9(9) . . . . ?
C32 C31 C36 C35 0.0(9) . . . . ?
C32 C33 C34 C35 2.9(10) . . . . ?
C33 C34 C35 C36 -1.4(10) . . . . ?
C34 C35 C36 C31 -0.1(10) . . . . ?
C36 C31 C32 C33 1.5(9) . . . . ?
P2 C41 C42 C43 -175.6(4) . . . . ?
P2 C41 C46 C45 174.8(5) . . . . ?
P2 C51 C52 C53 180.0(5) . . . . ?
P2 C51 C56 C55 -179.5(4) . . . . ?
P2 C61A C62A C63A 168.2(8) . . . . ?
P2 C61A C66A C65A -168.2(8) . . . . ?
P2 C71A C72A C73A 178.9(8) . . . . ?
P2 C71A C76A C75A -178.8(8) . . . . ?
P2 C61B C62B C63B 177.4(6) . . . . ?
P2 C61B C66B C65B -177.4(7) . . . . ?
P2 C71B C72B C73B -174.0(8) . . . . ?
P2 C71B C76B C75B 174.7(7) . . . . ?
C41 P2 C51 C52 -4.7(6) . . . . ?
C41 P2 C51 C56 173.8(4) . . . . ?
C41 P2 C61A C62A -89.1(6) . . . . ?
C41 P2 C61A C66A 79.2(7) . . . . ?
C41 P2 C71A C72A 62.2(6) . . . . ?
C41 P2 C71A C76A -118.9(5) . . . . ?
C41 P2 C71B C72B 100.4(6) . . . . ?
C41 P2 C71B C76B -73.9(5) . . . . ?
C41 C42 C43 C44 -0.2(8) . . . . ?
C42 C41 C46 C45 -2.3(9) . . . . ?
C42 C43 C44 C45 -0.6(9) . . . . ?
C43 C44 C45 C46 -0.1(9) . . . . ?
C44 C45 C46 C41 1.5(10) . . . . ?
C46 C41 C42 C43 1.7(9) . . . . ?
C51 P2 C41 C42 69.5(5) . . . . ?
C51 P2 C41 C46 -107.7(5) . . . . ?
C51 P2 C61A C62A 151.5(5) . . . . ?
C51 P2 C61A C66A -40.2(7) . . . . ?
C51 P2 C71A C72A 179.7(5) . . . . ?
C51 P2 C71A C76A -1.4(7) . . . . ?
C51 P2 C71B C72B -135.2(5) . . . . ?
C51 P2 C71B C76B 50.5(5) . . . . ?
C51 C52 C53 C54 -1.7(9) . . . . ?
C52 C51 C56 C55 -1.0(8) . . . . ?
C52 C53 C54 C55 1.5(9) . . . . ?
C53 C54 C55 C56 -1.0(9) . . . . ?
C54 C55 C56 C51 0.8(8) . . . . ?
C56 C51 C52 C53 1.4(9) . . . . ?
C61A P2 C41 C42 -46.8(6) . . . . ?
C61A P2 C41 C46 136.0(6) . . . . ?
C61A P2 C51 C52 113.8(6) . . . . ?
C61A P2 C51 C56 -67.6(6) . . . . ?
C61A P2 C71A C72A -61.5(7) . . . . ?
C61A P2 C71A C76A 117.4(7) . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C61A C66A C65A 0.0 . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C65A C66A C61A 0.0 . . . . ?
C66A C61A C62A C63A 0.0 . . . . ?
C71A P2 C41 C42 -176.5(5) . . . . ?
C71A P2 C41 C46 6.2(6) . . . . ?
C71A P2 C51 C52 -118.7(6) . . . . ?
C71A P2 C51 C56 59.9(6) . . . . ?
C71A P2 C61A C62A 32.8(7) . . . . ?
C71A P2 C61A C66A -159.0(6) . . . . ?
C71A C72A C73A C74A 0.0 . . . . ?
C72A C71A C76A C75A 0.0 . . . . ?
C72A C73A C74A C75A 0.0 . . . . ?
C73A C74A C75A C76A 0.0 . . . . ?
C74A C75A C76A C71A 0.0 . . . . ?
C76A C71A C72A C73A 0.0 . . . . ?
C61B P2 C41 C42 -52.8(5) . . . . ?
C61B P2 C41 C46 129.9(5) . . . . ?
C61B P2 C51 C52 112.9(6) . . . . ?
C61B P2 C51 C56 -68.6(6) . . . . ?
C61B P2 C71B C72B -13.3(7) . . . . ?
C61B P2 C71B C76B 172.4(4) . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C61B C66B C65B 0.0 . . . . ?
C62B C63B C64B C65B 0.0 . . . . ?
C63B C64B C65B C66B 0.0 . . . . ?
C64B C65B C66B C61B 0.0 . . . . ?
C66B C61B C62B C63B 0.0 . . . . ?
C71B P2 C41 C42 -166.3(5) . . . . ?
C71B P2 C41 C46 16.5(7) . . . . ?
C71B P2 C51 C52 -130.1(5) . . . . ?
C71B P2 C51 C56 48.4(6) . . . . ?
C71B C72B C73B C74B 0.0 . . . . ?
C72B C71B C76B C75B 0.0 . . . . ?
C72B C73B C74B C75B 0.0 . . . . ?
C73B C74B C75B C76B 0.0 . . . . ?
C74B C75B C76B C71B 0.0 . . . . ?
C76B C71B C72B C73B 0.0 . . . . ?
