#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:17:43 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133146.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_7133146
loop_
_publ_author_name
'Karnbrock, Simon B. H.'
'Golz, Christopher'
'Alcarazo, Manuel'
_publ_section_title
;
 P(V)-bis(amidophenolate) ligand cooperation: stoichiometric
 CO-bond cleavage in aldehydes and ketones.
;
_journal_issue                   53
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6745
_journal_page_last               6748
_journal_paper_doi               10.1039/d4cc02202e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C45 H60 N2 O3 P, C32 H12 B F24, 2(C7 H8)'
_chemical_formula_sum            'C91 H88 B F24 N2 O3 P'
_chemical_formula_weight         1755.41
_chemical_name_systematic
'5-[(adamantan-1-yl)methylidene]-7,9,13,15-tetra-t-butyl-11-oxo-5H,11H-11λ5-dibenzo[4,5:7,8][1,3,6,2]oxadiazaphosphocino[2,3-b][1,3,2]benzoxazaphosphol-5-ium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate toluene solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-28
_audit_creation_method
;FinalCif V137 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-05-28 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.898(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9705(8)
_cell_length_b                   31.6393(19)
_cell_length_c                   19.2626(12)
_cell_measurement_reflns_used    9648
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.475
_cell_measurement_theta_min      2.169
_cell_volume                     8494.7(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection
'Bruker BIS 8.5.1.2 Release/2023-09-07 and APEX5 2023.9-2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            200748
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         1.947
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9302
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1311 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.9302.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       plate
_exptl_crystal_F_000             3632
_exptl_crystal_recrystallization_method 'Crystallized from warm toluene.'
_exptl_crystal_size_max          0.458
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1354
_refine_ls_number_reflns         19461
_refine_ls_number_restraints     446
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0252P)²+11.7819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15821
_reflns_number_total             19461
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02202e2.cif
_cod_data_source_block           mo_2330_cg_0m
_cod_depositor_comments
'Adding full bibliography for 7133142--7133149.cif.'
_cod_database_code               7133146
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C78A-C79A
 1.51 with sigma of 0.02
 C79A-C80A = C79A-C84A = C81A-C82A
 1.39 with sigma of 0.02
 C80A-C81A = C82A-C83A = C83A-C84A
 1.38 with sigma of 0.02
 C78B-C79B
 1.51 with sigma of 0.02
 C79B-C84B = C79B-C80B = C83B-C82B
 1.39 with sigma of 0.02
 C84B-C83B = C82B-C81B = C81B-C80B
 1.38 with sigma of 0.02
 C85A-C86A
 1.51 with sigma of 0.02
 C86A-C91A = C86A-C87A = C90A-C89A
 1.39 with sigma of 0.02
 C91A-C90A = C89A-C88A = C88A-C87A
 1.38 with sigma of 0.02
 C85B-C86B
 1.51 with sigma of 0.02
 C86B-C91B = C86B-C87B = C90B-C89B
 1.39 with sigma of 0.02
 C91B-C90B = C89B-C88B = C88B-C87B
 1.38 with sigma of 0.02
 C78A-C80A = C78A-C84A
 2.52 with sigma of 0.04
 C79A-C81A
 2.42 with sigma of 0.04
 C79A-C83A
 2.41 with sigma of 0.04
 C80A-C82A
 2.39 with sigma of 0.04
 C81A-C83A = C82A-C84A
 2.4 with sigma of 0.04
 C78B-C84B = C78B-C80B
 2.52 with sigma of 0.04
 C79B-C83B
 2.42 with sigma of 0.04
 C79B-C81B
 2.41 with sigma of 0.04
 C84B-C82B
 2.39 with sigma of 0.04
 C83B-C81B = C82B-C80B
 2.4 with sigma of 0.04
 C85A-C91A = C85A-C87A
 2.52 with sigma of 0.04
 C86A-C90A
 2.42 with sigma of 0.04
 C86A-C88A
 2.41 with sigma of 0.04
 C91A-C89A
 2.39 with sigma of 0.04
 C90A-C88A = C89A-C87A
 2.4 with sigma of 0.04
 C85B-C91B = C85B-C87B
 2.52 with sigma of 0.04
 C86B-C90B
 2.42 with sigma of 0.04
 C86B-C88B
 2.41 with sigma of 0.04
 C91B-C89B
 2.39 with sigma of 0.04
 C90B-C88B = C89B-C87B
 2.4 with sigma of 0.04
 F1A-C52A \\sim F1B-C52B
 with sigma of 0.02
 F3A-F1A \\sim F3B-F1B
 with sigma of 0.04
 F1A-F2A \\sim F1B-F2B
 with sigma of 0.04
 F1A-C48 \\sim F1B-C48
 with sigma of 0.04
 F14A-C68A \\sim F14B-C68B
 with sigma of 0.02
 F15A-C68A \\sim F15B-C68B
 with sigma of 0.02
 F13A-C68A \\sim F13B-C68B
 with sigma of 0.02
 C64-C68A \\sim C64-C68B
 with sigma of 0.02
 F14A-F15A \\sim F14B-F15B
 with sigma of 0.04
 F14A-F13A \\sim F14B-F13B
 with sigma of 0.04
 F14A-C64 \\sim F14B-C64
 with sigma of 0.04
 F15A-F13A \\sim F15B-F13B
 with sigma of 0.04
 F15A-C64 \\sim F15B-C64
 with sigma of 0.04
 F13A-C64 \\sim F13B-C64
 with sigma of 0.04
 F12A-C61A \\sim F12B-C61B
 with sigma of 0.02
 F11A-C61A \\sim F11B-C61B
 with sigma of 0.02
 F10A-C61A \\sim F10B-C61B
 with sigma of 0.02
 C58-C61A \\sim C58-C61B
 with sigma of 0.02
 F12A-F11A \\sim F12B-F11B
 with sigma of 0.04
 F12A-F10A \\sim F12B-F10B
 with sigma of 0.04
 F12A-C58 \\sim F12B-C58
 with sigma of 0.04
 F11A-F10A \\sim F11B-F10B
 with sigma of 0.04
 F11A-C58 \\sim F11B-C58
 with sigma of 0.04
 F10A-C58 \\sim F10B-C58
 with sigma of 0.04
 F3A-C52A \\sim F3B-C52B
 with sigma of 0.02
 F2A-C52A \\sim F2B-C52B
 with sigma of 0.02
 C48-C52A \\sim C48-C52B
 with sigma of 0.02
 F3A-F2A \\sim F3B-F2B
 with sigma of 0.04
 F3A-C48 \\sim F3B-C48
 with sigma of 0.04
 F2A-C48 \\sim F2B-C48
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 F1B, F2B, F3B, C48, C52B
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.001
 C78A, C79A, C80A, C81A, C82A, C83A, C84A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C78B, C79B, C80B, C81B, C82B, C83B, C84B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C85B, C86B, C87B, C88B, C89B, C90B, C91B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C85A, C86A, C87A, C88A, C89A, C90A, C91A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F13A, F14A, F15A, C64, C68A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F13B, F14B, F15B, C64, C68B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F10A, F11A, F12A, C58, C61A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F10B, F11B, F12B, C58, C61B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1A, F2A, F3A, C48, C52A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C78B)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C79B)=Sof(C80B)=Sof(H80B)=
 Sof(C81B)=Sof(H81B)=Sof(C82B)=Sof(H82B)=Sof(C83B)=Sof(H83B)=Sof(C84B)=
 Sof(H84B)=1-FVAR(1)
 Sof(C78A)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79A)=Sof(C80A)=Sof(H80A)=
 Sof(C81A)=Sof(H81A)=Sof(C82A)=Sof(H82A)=Sof(C83A)=Sof(H83A)=Sof(C84A)=
 Sof(H84A)=FVAR(1)
 Sof(C85B)=Sof(H85D)=Sof(H85E)=Sof(H85F)=Sof(C86B)=Sof(C87B)=Sof(H87B)=
 Sof(C88B)=Sof(H88B)=Sof(C89B)=Sof(H89B)=Sof(C90B)=Sof(H90B)=Sof(C91B)=
 Sof(H91B)=1-FVAR(2)
 Sof(C85A)=Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(C86A)=Sof(C87A)=Sof(H87A)=
 Sof(C88A)=Sof(H88A)=Sof(C89A)=Sof(H89A)=Sof(C90A)=Sof(H90A)=Sof(C91A)=
 Sof(H91A)=FVAR(2)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=Sof(C68B)=1-FVAR(3)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(C68A)=FVAR(3)
 Sof(F10B)=Sof(F11B)=Sof(F12B)=Sof(C61B)=1-FVAR(4)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(C61A)=FVAR(4)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(C52B)=1-FVAR(5)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(C52A)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C38(H38), C40(H40), C43(H43)
5.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B), C44(H44A,
 H44B), C45(H45A,H45B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C47(H47), C49(H49), C51(H51), C55(H55), C57(H57), C59(H59), C63(H63),
  C65(H65), C67(H67), C71(H71), C73(H73), C75(H75), C80A(H80A), C80B(H80B),
 C81A(H81A), C81B(H81B), C82A(H82A), C82B(H82B), C83A(H83A), C83B(H83B),
 C84A(H84A), C84B(H84B), C87A(H87A), C88A(H88A), C89A(H89A), C90A(H90A),
 C91A(H91A), C87B(H87B), C88B(H88B), C89B(H89B), C90B(H90B), C91B(H91B)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C78A(H78A,H78B,H78C), C78B(H78D,H78E,H78F), C85A(H85A,H85B,H85C),
 C85B(H85D,H85E,H85F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_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_min   0.940
_shelx_estimated_absorpt_t_max   0.996
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.62314(4) 0.57472(2) 0.55204(2) 0.01273(10) Uani 1 1 d . . . . .
O1 O 0.57616(10) 0.54314(4) 0.50666(7) 0.0163(3) Uani 1 1 d . . . . .
O2 O 0.54924(10) 0.61010(4) 0.57360(7) 0.0146(3) Uani 1 1 d . . . . .
O3 O 0.70947(10) 0.59899(4) 0.51987(7) 0.0153(3) Uani 1 1 d . . . . .
N1 N 0.49340(11) 0.54102(5) 0.65137(8) 0.0125(3) Uani 1 1 d . . . . .
N2 N 0.68308(12) 0.56011(5) 0.62547(8) 0.0139(3) Uani 1 1 d . . . . .
C1 C 0.52666(14) 0.61699(6) 0.64292(10) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.49937(14) 0.58310(6) 0.68249(10) 0.0139(4) Uani 1 1 d . . . . .
C3 C 0.48063(14) 0.58709(6) 0.75192(10) 0.0157(4) Uani 1 1 d . . . . .
H3 H 0.465299 0.562944 0.778285 0.019 Uiso 1 1 calc R U . . .
C4 C 0.48457(14) 0.62673(7) 0.78229(10) 0.0180(4) Uani 1 1 d . . . . .
C5 C 0.50612(15) 0.66092(7) 0.74002(11) 0.0200(4) Uani 1 1 d . . . . .
H5 H 0.506432 0.688283 0.760353 0.024 Uiso 1 1 calc R U . . .
C6 C 0.52721(14) 0.65806(6) 0.67034(11) 0.0171(4) Uani 1 1 d . . . . .
C7 C 0.54614(16) 0.69723(6) 0.62673(12) 0.0220(5) Uani 1 1 d . . . . .
C8 C 0.53855(19) 0.73798(7) 0.66925(14) 0.0310(5) Uani 1 1 d . . . . .
H8A H 0.474485 0.739871 0.686825 0.046 Uiso 1 1 calc R U . . .
H8B H 0.549318 0.762453 0.639579 0.046 Uiso 1 1 calc R U . . .
H8C H 0.587002 0.737644 0.708506 0.046 Uiso 1 1 calc R U . . .
C9 C 0.47127(18) 0.69940(7) 0.56462(13) 0.0293(5) Uani 1 1 d . . . . .
H9A H 0.478400 0.674766 0.534565 0.044 Uiso 1 1 calc R U . . .
H9B H 0.480913 0.725293 0.538058 0.044 Uiso 1 1 calc R U . . .
H9C H 0.406721 0.699526 0.581611 0.044 Uiso 1 1 calc R U . . .
C10 C 0.64785(17) 0.69575(7) 0.60138(14) 0.0290(5) Uani 1 1 d . . . . .
H10A H 0.694103 0.690485 0.640982 0.044 Uiso 1 1 calc R U . . .
H10B H 0.662515 0.722824 0.579773 0.044 Uiso 1 1 calc R U . . .
H10C H 0.651888 0.673000 0.567177 0.044 Uiso 1 1 calc R U . . .
C11 C 0.46783(17) 0.63412(7) 0.85927(11) 0.0245(5) Uani 1 1 d . . . . .
C12 C 0.3928(2) 0.66837(10) 0.86647(14) 0.0454(7) Uani 1 1 d . . . . .
H12A H 0.333317 0.660357 0.839830 0.068 Uiso 1 1 calc R U . . .
H12B H 0.416424 0.695140 0.848603 0.068 Uiso 1 1 calc R U . . .
H12C H 0.380329 0.671673 0.915630 0.068 Uiso 1 1 calc R U . . .
C13 C 0.5642(2) 0.64817(10) 0.89617(13) 0.0441(7) Uani 1 1 d . . . . .
H13A H 0.555187 0.654084 0.945236 0.066 Uiso 1 1 calc R U . . .
H13B H 0.586916 0.673762 0.873790 0.066 Uiso 1 1 calc R U . . .
H13C H 0.611705 0.625589 0.892893 0.066 Uiso 1 1 calc R U . . .
C14 C 0.4356(2) 0.59379(8) 0.89478(12) 0.0371(6) Uani 1 1 d . . . . .
H14A H 0.425125 0.599845 0.943575 0.056 Uiso 1 1 calc R U . . .
H14B H 0.485315 0.572076 0.892458 0.056 Uiso 1 1 calc R U . . .
H14C H 0.375733 0.583606 0.871043 0.056 Uiso 1 1 calc R U . . .
C15 C 0.78099(14) 0.60806(6) 0.57364(10) 0.0149(4) Uani 1 1 d . . . . .
C16 C 0.76498(14) 0.58707(6) 0.63503(10) 0.0141(4) Uani 1 1 d . . . . .
C17 C 0.81943(15) 0.59585(6) 0.69622(10) 0.0169(4) Uani 1 1 d . . . . .
H17 H 0.807517 0.581944 0.738484 0.020 Uiso 1 1 calc R U . . .
C18 C 0.89234(15) 0.62583(6) 0.69355(10) 0.0170(4) Uani 1 1 d . . . . .
C19 C 0.91115(15) 0.64344(6) 0.62904(10) 0.0181(4) Uani 1 1 d . . . . .
H19 H 0.964266 0.662104 0.627722 0.022 Uiso 1 1 calc R U . . .
C20 C 0.85728(14) 0.63548(6) 0.56651(10) 0.0153(4) Uani 1 1 d . . . . .
C21 C 0.88188(15) 0.65359(7) 0.49604(10) 0.0184(4) Uani 1 1 d . . . . .
C22 C 0.79999(17) 0.68105(7) 0.46339(12) 0.0250(5) Uani 1 1 d . . . . .
H22A H 0.818020 0.692093 0.418568 0.038 Uiso 1 1 calc R U . . .
H22B H 0.788010 0.704657 0.494579 0.038 Uiso 1 1 calc R U . . .
H22C H 0.741710 0.663924 0.456188 0.038 Uiso 1 1 calc R U . . .
C23 C 0.90062(16) 0.61649(7) 0.44718(11) 0.0222(4) Uani 1 1 d . . . . .
H23A H 0.917050 0.627481 0.401932 0.033 Uiso 1 1 calc R U . . .
H23B H 0.842843 0.598956 0.440982 0.033 Uiso 1 1 calc R U . . .
H23C H 0.953918 0.599391 0.467483 0.033 Uiso 1 1 calc R U . . .
C24 C 0.97229(16) 0.68110(7) 0.50343(12) 0.0248(5) Uani 1 1 d . . . . .
H24A H 1.025852 0.664402 0.524349 0.037 Uiso 1 1 calc R U . . .
H24B H 0.960786 0.705419 0.533248 0.037 Uiso 1 1 calc R U . . .
H24C H 0.988055 0.691072 0.457407 0.037 Uiso 1 1 calc R U . . .
C25 C 0.95117(15) 0.64045(7) 0.75949(11) 0.0196(4) Uani 1 1 d . . . . .
C26 C 0.91630(17) 0.61980(8) 0.82513(11) 0.0254(5) Uani 1 1 d . . . . .
H26A H 0.848466 0.626633 0.829077 0.038 Uiso 1 1 calc R U . . .
H26B H 0.954163 0.630476 0.866117 0.038 Uiso 1 1 calc R U . . .
H26C H 0.923961 0.589074 0.822200 0.038 Uiso 1 1 calc R U . . .
C27 C 1.05731(16) 0.62920(8) 0.75406(11) 0.0256(5) Uani 1 1 d . . . . .
H27A H 1.064168 0.598450 0.750856 0.038 Uiso 1 1 calc R U . . .
H27B H 1.094863 0.639535 0.795438 0.038 Uiso 1 1 calc R U . . .
H27C H 1.080657 0.642439 0.712434 0.038 Uiso 1 1 calc R U . . .
C28 C 0.94033(18) 0.68859(7) 0.76632(12) 0.0274(5) Uani 1 1 d . . . . .
H28A H 0.964474 0.702445 0.725500 0.041 Uiso 1 1 calc R U . . .
H28B H 0.977141 0.698333 0.808420 0.041 Uiso 1 1 calc R U . . .
H28C H 0.872465 0.695678 0.769401 0.041 Uiso 1 1 calc R U . . .
C29 C 0.57054(14) 0.51216(6) 0.67464(10) 0.0137(4) Uani 1 1 d . . . . .
C30 C 0.66484(14) 0.52346(6) 0.66467(9) 0.0134(4) Uani 1 1 d . . . . .
C31 C 0.73868(15) 0.49730(6) 0.69102(10) 0.0162(4) Uani 1 1 d . . . . .
H31 H 0.803611 0.504606 0.685208 0.019 Uiso 1 1 calc R U . . .
C32 C 0.71701(15) 0.46047(7) 0.72583(10) 0.0187(4) Uani 1 1 d . . . . .
H32 H 0.767588 0.442999 0.744728 0.022 Uiso 1 1 calc R U . . .
C33 C 0.62247(15) 0.44881(6) 0.73345(11) 0.0193(4) Uani 1 1 d . . . . .
H33 H 0.608567 0.423051 0.756035 0.023 Uiso 1 1 calc R U . . .
C34 C 0.54840(15) 0.47492(6) 0.70793(10) 0.0161(4) Uani 1 1 d . . . . .
H34 H 0.483464 0.467383 0.713200 0.019 Uiso 1 1 calc R U . . .
C35 C 0.42575(14) 0.52834(6) 0.60679(10) 0.0144(4) Uani 1 1 d . . . . .
H35 H 0.437126 0.501487 0.586863 0.017 Uiso 1 1 calc R U . . .
C36 C 0.33352(14) 0.54826(6) 0.58123(10) 0.0149(4) Uani 1 1 d . . . . .
C37 C 0.34094(15) 0.55715(7) 0.50199(10) 0.0188(4) Uani 1 1 d . . . . .
H37A H 0.388455 0.579808 0.495681 0.023 Uiso 1 1 calc R U . . .
H37B H 0.362483 0.531348 0.478519 0.023 Uiso 1 1 calc R U . . .
C38 C 0.24208(16) 0.57074(7) 0.46990(11) 0.0236(5) Uani 1 1 d . . . . .
H38 H 0.246733 0.576674 0.419253 0.028 Uiso 1 1 calc R U . . .
C39 C 0.16936(16) 0.53538(8) 0.47831(11) 0.0250(5) Uani 1 1 d . . . . .
H39A H 0.190676 0.509415 0.455195 0.030 Uiso 1 1 calc R U . . .
H39B H 0.106256 0.543733 0.456002 0.030 Uiso 1 1 calc R U . . .
C40 C 0.15990(15) 0.52668(7) 0.55587(11) 0.0202(4) Uani 1 1 d . . . . .
H40 H 0.111672 0.503758 0.561238 0.024 Uiso 1 1 calc R U . . .
C41 C 0.25779(14) 0.51263(6) 0.58909(11) 0.0177(4) Uani 1 1 d . . . . .
H41A H 0.278684 0.486531 0.566142 0.021 Uiso 1 1 calc R U . . .
H41B H 0.252271 0.506379 0.639019 0.021 Uiso 1 1 calc R U . . .
C42 C 0.29967(15) 0.58850(7) 0.61721(11) 0.0193(4) Uani 1 1 d . . . . .
H42A H 0.294722 0.583004 0.667438 0.023 Uiso 1 1 calc R U . . .
H42B H 0.346793 0.611503 0.612334 0.023 Uiso 1 1 calc R U . . .
C43 C 0.20126(15) 0.60191(7) 0.58371(11) 0.0197(4) Uani 1 1 d . . . . .
H43 H 0.179624 0.628163 0.606946 0.024 Uiso 1 1 calc R U . . .
C44 C 0.21030(16) 0.61086(7) 0.50605(11) 0.0247(5) Uani 1 1 d . . . . .
H44A H 0.147733 0.620435 0.484408 0.030 Uiso 1 1 calc R U . . .
H44B H 0.257859 0.633613 0.500589 0.030 Uiso 1 1 calc R U . . .
C45 C 0.12780(15) 0.56683(7) 0.59216(11) 0.0213(4) Uani 1 1 d . . . . .
H45A H 0.064254 0.575860 0.571505 0.026 Uiso 1 1 calc R U . . .
H45B H 0.121916 0.561081 0.642210 0.026 Uiso 1 1 calc R U . . .
F1A F 0.6832(6) 0.4905(2) -0.1154(4) 0.0423(14) Uani 0.68(2) 1 d D . P A 1
F1B F 0.6587(10) 0.5037(7) -0.1279(7) 0.048(2) Uani 0.32(2) 1 d D . P A 2
F2A F 0.6813(8) 0.5523(3) -0.1606(3) 0.068(2) Uani 0.68(2) 1 d D . P A 1
F2B F 0.6980(8) 0.5637(5) -0.1615(6) 0.041(2) Uani 0.32(2) 1 d D . P A 2
F3A F 0.8130(5) 0.5236(3) -0.1341(6) 0.0400(14) Uani 0.68(2) 1 d D . P A 1
F3B F 0.8086(10) 0.5158(7) -0.1285(11) 0.042(3) Uani 0.32(2) 1 d D . P A 2
F4 F 0.56515(11) 0.56932(5) 0.16263(8) 0.0384(4) Uani 1 1 d . . . . .
F5 F 0.63149(13) 0.50903(5) 0.16528(10) 0.0542(5) Uani 1 1 d . . . . .
F6 F 0.51364(13) 0.52171(8) 0.09166(9) 0.0773(8) Uani 1 1 d . . . . .
F7 F 1.07995(13) 0.73997(4) -0.05905(10) 0.0540(5) Uani 1 1 d . . . . .
F8 F 1.16852(11) 0.70534(4) -0.12417(7) 0.0352(3) Uani 1 1 d . . . . .
F9 F 1.21895(13) 0.71861(6) -0.02013(9) 0.0557(5) Uani 1 1 d . . . . .
F10A F 1.1644(5) 0.54891(13) -0.11625(17) 0.0581(14) Uani 0.779(17) 1 d D . P B
1
F10B F 1.110(2) 0.5379(6) -0.1112(9) 0.075(6) Uani 0.221(17) 1 d D . P B 2
F11A F 1.2383(3) 0.54851(19) -0.0176(3) 0.0580(13) Uani 0.779(17) 1 d D . P B 1
F11B F 1.2344(10) 0.5504(6) -0.0475(16) 0.061(5) Uani 0.221(17) 1 d D . P B 2
F12A F 1.1034(4) 0.51748(15) -0.0328(4) 0.0569(13) Uani 0.779(17) 1 d D . P B 1
F12B F 1.1176(19) 0.5193(6) -0.0063(13) 0.063(5) Uani 0.221(17) 1 d D . P B 2
F13A F 1.02224(14) 0.69620(5) 0.31924(9) 0.0438(5) Uani 0.900(4) 1 d D . P C 1
F13B F 1.0802(19) 0.6636(9) 0.3625(10) 0.067(6) Uani 0.100(4) 1 d D . P C 2
F14A F 1.15085(17) 0.68440(7) 0.26825(16) 0.0382(6) Uani 0.900(4) 1 d D . P C 1
F14B F 1.1179(19) 0.6934(6) 0.2747(13) 0.048(6) Uani 0.100(4) 1 d D . P C 2
F15A F 1.1220(2) 0.65020(7) 0.36179(11) 0.0496(7) Uani 0.900(4) 1 d D . P C 1
F15B F 1.1950(11) 0.6391(5) 0.3168(10) 0.056(5) Uani 0.100(4) 1 d D . P C 2
F16 F 1.00675(11) 0.50968(5) 0.32924(7) 0.0373(4) Uani 1 1 d . . . . .
F17 F 0.88129(10) 0.50117(4) 0.25974(8) 0.0366(4) Uani 1 1 d . . . . .
F18 F 1.02108(13) 0.49006(5) 0.22454(9) 0.0449(4) Uani 1 1 d . . . . .
F19 F 0.75201(16) 0.78840(5) -0.06874(11) 0.0677(6) Uani 1 1 d . . . . .
F20 F 0.62347(12) 0.75195(6) -0.07350(10) 0.0551(5) Uani 1 1 d . . . . .
F21 F 0.74828(12) 0.72729(5) -0.11636(8) 0.0466(4) Uani 1 1 d . . . . .
F22 F 0.77004(17) 0.79900(6) 0.19253(11) 0.0733(6) Uani 1 1 d . . . . .
F23 F 0.64295(14) 0.76337(8) 0.20174(13) 0.0881(8) Uani 1 1 d . . . . .
F24 F 0.7743(2) 0.74319(7) 0.25218(10) 0.0873(8) Uani 1 1 d . . . . .
C46 C 0.80356(14) 0.59445(6) 0.04737(10) 0.0140(4) Uani 1 1 d . . . . .
C47 C 0.79730(14) 0.57688(6) -0.01949(10) 0.0161(4) Uani 1 1 d . . . . .
H47 H 0.843188 0.584843 -0.051263 0.019 Uiso 1 1 calc R U . . .
C48 C 0.72591(15) 0.54812(6) -0.04082(10) 0.0173(4) Uani 1 1 d D . . . .
C49 C 0.65747(15) 0.53559(7) 0.00354(11) 0.0187(4) Uani 1 1 d . . . . .
H49 H 0.609276 0.515673 -0.010923 0.022 Uiso 1 1 calc R U . . .
C50 C 0.66130(14) 0.55302(7) 0.07002(11) 0.0181(4) Uani 1 1 d . . . . .
C51 C 0.73218(14) 0.58202(6) 0.09081(10) 0.0168(4) Uani 1 1 d . . . . .
H51 H 0.732264 0.593866 0.136132 0.020 Uiso 1 1 calc R U . . .
C52A C 0.7252(4) 0.52799(19) -0.1111(3) 0.0229(9) Uani 0.68(2) 1 d D . P A 1
C52B C 0.7252(9) 0.5334(5) -0.1157(7) 0.0306(17) Uani 0.32(2) 1 d D . P A 2
C53 C 0.59294(17) 0.53828(8) 0.12137(12) 0.0271(5) Uani 1 1 d . . . . .
C54 C 0.97624(14) 0.63005(6) 0.02654(10) 0.0133(4) Uani 1 1 d . . . . .
C55 C 1.01767(14) 0.66722(6) 0.00320(10) 0.0148(4) Uani 1 1 d . . . . .
H55 H 0.989745 0.693543 0.014283 0.018 Uiso 1 1 calc R U . . .
C56 C 1.09822(15) 0.66723(6) -0.03562(10) 0.0171(4) Uani 1 1 d . . . . .
C57 C 1.14135(15) 0.62946(7) -0.05247(11) 0.0193(4) Uani 1 1 d . . . . .
H57 H 1.196540 0.629220 -0.078686 0.023 Uiso 1 1 calc R U . . .
C58 C 1.10188(15) 0.59199(6) -0.03008(11) 0.0178(4) Uani 1 1 d D . . . .
C59 C 1.02179(14) 0.59228(6) 0.00899(10) 0.0153(4) Uani 1 1 d . . . . .
H59 H 0.997093 0.566168 0.024290 0.018 Uiso 1 1 calc R U . . .
C60 C 1.14038(16) 0.70774(7) -0.05940(12) 0.0236(5) Uani 1 1 d . . . . .
C61A C 1.1507(4) 0.55185(15) -0.0490(3) 0.0264(8) Uani 0.779(17) 1 d D . P B 1
C61B C 1.1396(12) 0.5495(5) -0.0474(9) 0.025(2) Uani 0.221(17) 1 d D . P B 2
C62 C 0.93232(14) 0.61435(6) 0.15279(10) 0.0146(4) Uani 1 1 d . . . . .
C63 C 0.98636(15) 0.64295(7) 0.19510(10) 0.0191(4) Uani 1 1 d . . . . .
H63 H 0.992027 0.671311 0.179721 0.023 Uiso 1 1 calc R U . . .
C64 C 1.03192(15) 0.63135(7) 0.25869(11) 0.0210(4) Uani 1 1 d D . . . .
C65 C 1.02748(15) 0.59026(7) 0.28266(10) 0.0198(4) Uani 1 1 d . . . . .
H65 H 1.058239 0.582335 0.326211 0.024 Uiso 1 1 calc R U . . .
C66 C 0.97671(14) 0.56096(6) 0.24114(10) 0.0171(4) Uani 1 1 d . . . . .
C67 C 0.93009(14) 0.57294(6) 0.17776(10) 0.0157(4) Uani 1 1 d . . . . .
H67 H 0.895602 0.552176 0.150648 0.019 Uiso 1 1 calc R U . . .
C68A C 1.0817(2) 0.66548(9) 0.30189(14) 0.0276(6) Uani 0.900(4) 1 d D . P C 1
C68B C 1.1095(13) 0.6549(6) 0.3009(10) 0.030(4) Uani 0.100(4) 1 d D . P C 2
C69 C 0.97133(16) 0.51593(7) 0.26343(11) 0.0229(5) Uani 1 1 d . . . . .
C70 C 0.82965(14) 0.67427(6) 0.07597(11) 0.0164(4) Uani 1 1 d . . . . .
C71 C 0.79804(15) 0.69204(6) 0.01156(11) 0.0189(4) Uani 1 1 d . . . . .
H71 H 0.810745 0.677420 -0.029894 0.023 Uiso 1 1 calc R U . . .
C72 C 0.74885(15) 0.73024(7) 0.00630(13) 0.0245(5) Uani 1 1 d . . . . .
C73 C 0.72746(16) 0.75201(7) 0.06568(14) 0.0295(5) Uani 1 1 d . . . . .
H73 H 0.693497 0.778018 0.062351 0.035 Uiso 1 1 calc R U . . .
C74 C 0.75637(17) 0.73522(8) 0.12961(13) 0.0293(5) Uani 1 1 d . . . . .
C75 C 0.80611(16) 0.69699(7) 0.13466(12) 0.0231(5) Uani 1 1 d . . . . .
H75 H 0.824595 0.686026 0.179495 0.028 Uiso 1 1 calc R U . . .
C76 C 0.71903(19) 0.74902(8) -0.06277(15) 0.0342(6) Uani 1 1 d . . . . .
C77 C 0.7353(2) 0.75947(9) 0.19391(17) 0.0449(7) Uani 1 1 d . . . . .
B1 B 0.88509(16) 0.62868(7) 0.07588(11) 0.0134(4) Uani 1 1 d . . . . .
C78A C 0.4071(4) 0.6617(3) 0.3523(3) 0.082(2) Uani 0.712(6) 1 d D . P D 1
H78A H 0.415239 0.686855 0.381904 0.123 Uiso 0.712(6) 1 calc R U P D 1
H78B H 0.378172 0.638995 0.378304 0.123 Uiso 0.712(6) 1 calc R U P D 1
H78C H 0.365211 0.668586 0.310943 0.123 Uiso 0.712(6) 1 calc R U P D 1
C78B C 0.6866(12) 0.6036(6) 0.3130(10) 0.097(5) Uani 0.288(6) 1 d D . P D 2
H78D H 0.715885 0.595717 0.358887 0.145 Uiso 0.288(6) 1 calc R U P D 2
H78E H 0.730995 0.621525 0.289022 0.145 Uiso 0.288(6) 1 calc R U P D 2
H78F H 0.672522 0.577996 0.285541 0.145 Uiso 0.288(6) 1 calc R U P D 2
C79A C 0.5013(3) 0.64795(14) 0.3308(2) 0.0460(11) Uani 0.712(6) 1 d D . P D 1
C79B C 0.5946(11) 0.6275(5) 0.3218(7) 0.094(4) Uani 0.288(6) 1 d D . P D 2
C80A C 0.5405(5) 0.66317(19) 0.2719(3) 0.0529(13) Uani 0.712(6) 1 d D . P D 1
H80A H 0.505355 0.683075 0.243349 0.063 Uiso 0.712(6) 1 calc R U P D 1
C80B C 0.5799(17) 0.6617(9) 0.2786(16) 0.138(12) Uani 0.288(6) 1 d D . P D 2
H80B H 0.630131 0.672263 0.252627 0.165 Uiso 0.288(6) 1 calc R U P D 2
C81A C 0.6289(4) 0.65025(16) 0.2535(3) 0.0587(13) Uani 0.712(6) 1 d D . P D 1
H81A H 0.655002 0.662364 0.213806 0.070 Uiso 0.712(6) 1 calc R U P D 1
C81B C 0.4925(14) 0.6801(7) 0.2740(9) 0.102(6) Uani 0.288(6) 1 d D . P D 2
H81B H 0.474829 0.696906 0.234338 0.123 Uiso 0.288(6) 1 calc R U P D 2
C82A C 0.6798(5) 0.62052(18) 0.2908(3) 0.0541(13) Uani 0.712(6) 1 d D . P D 1
H82A H 0.741160 0.611750 0.277827 0.065 Uiso 0.712(6) 1 calc R U P D 1
C82B C 0.4296(13) 0.6755(5) 0.3230(7) 0.081(5) Uani 0.288(6) 1 d D . P D 2
H82B H 0.374337 0.693031 0.323109 0.097 Uiso 0.288(6) 1 calc R U P D 2
C83A C 0.6385(4) 0.60268(14) 0.3504(2) 0.0450(10) Uani 0.712(6) 1 d D . P D 1
H83A H 0.671277 0.581260 0.377170 0.054 Uiso 0.712(6) 1 calc R U P D 1
C83B C 0.4469(14) 0.6448(4) 0.3734(7) 0.084(4) Uani 0.288(6) 1 d D . P D 2
H83B H 0.400876 0.639896 0.406624 0.101 Uiso 0.288(6) 1 calc R U P D 2
C84A C 0.5542(5) 0.6166(2) 0.3673(4) 0.0419(13) Uani 0.712(6) 1 d D . P D 1
H84A H 0.527631 0.604542 0.406805 0.050 Uiso 0.712(6) 1 calc R U P D 1
C84B C 0.5288(15) 0.6215(8) 0.3760(11) 0.086(5) Uani 0.288(6) 1 d D . P D 2
H84B H 0.542651 0.601772 0.412476 0.104 Uiso 0.288(6) 1 calc R U P D 2
C85A C 0.2316(2) 0.62288(11) 0.13551(19) 0.0355(8) Uani 0.811(6) 1 d D . P E 1
H85A H 0.223276 0.623070 0.185618 0.053 Uiso 0.811(6) 1 calc R U P E 1
H85B H 0.244501 0.593972 0.120467 0.053 Uiso 0.811(6) 1 calc R U P E 1
H85C H 0.172977 0.633337 0.110384 0.053 Uiso 0.811(6) 1 calc R U P E 1
C86A C 0.3143(2) 0.65085(10) 0.12030(15) 0.0278(7) Uani 0.811(6) 1 d D . P E 1
C87A C 0.3977(5) 0.6339(2) 0.0969(7) 0.0368(14) Uani 0.811(6) 1 d D . P E 1
H87A H 0.402204 0.604233 0.089667 0.044 Uiso 0.811(6) 1 calc R U P E 1
C88A C 0.4743(3) 0.65962(13) 0.08386(18) 0.0463(9) Uani 0.811(6) 1 d D . P E 1
H88A H 0.531519 0.647509 0.068755 0.056 Uiso 0.811(6) 1 calc R U P E 1
C89A C 0.4683(3) 0.70322(15) 0.0927(2) 0.0496(9) Uani 0.811(6) 1 d D . P E 1
H89A H 0.520552 0.720934 0.082891 0.059 Uiso 0.811(6) 1 calc R U P E 1
C90A C 0.3854(3) 0.72035(13) 0.1159(2) 0.0467(10) Uani 0.811(6) 1 d D . P E 1
H90A H 0.380546 0.750031 0.122268 0.056 Uiso 0.811(6) 1 calc R U P E 1
C91A C 0.3093(3) 0.69432(11) 0.1301(2) 0.0358(9) Uani 0.811(6) 1 d D . P E 1
H91A H 0.252909 0.706363 0.146667 0.043 Uiso 0.811(6) 1 calc R U P E 1
C85B C 0.5184(13) 0.6969(7) 0.0865(11) 0.061(5) Uani 0.189(6) 1 d D . P E 2
H85D H 0.569171 0.676426 0.099417 0.092 Uiso 0.189(6) 1 calc R U P E 2
H85E H 0.530419 0.723127 0.112733 0.092 Uiso 0.189(6) 1 calc R U P E 2
H85F H 0.517835 0.702841 0.036554 0.092 Uiso 0.189(6) 1 calc R U P E 2
C86B C 0.4239(10) 0.6791(5) 0.1030(7) 0.043(4) Uani 0.189(6) 1 d D . P E 2
C87B C 0.3548(13) 0.7045(6) 0.1317(11) 0.049(5) Uani 0.189(6) 1 d D . P E 2
H87B H 0.366832 0.733498 0.141519 0.059 Uiso 0.189(6) 1 calc R U P E 2
C88B C 0.2686(15) 0.6861(6) 0.1453(12) 0.064(5) Uani 0.189(6) 1 d D . P E 2
H88B H 0.221962 0.702439 0.166886 0.077 Uiso 0.189(6) 1 calc R U P E 2
C89B C 0.2487(14) 0.6449(6) 0.1283(9) 0.056(4) Uani 0.189(6) 1 d D . P E 2
H89B H 0.187228 0.633550 0.135464 0.067 Uiso 0.189(6) 1 calc R U P E 2
C90B C 0.3171(12) 0.6197(6) 0.1009(8) 0.057(4) Uani 0.189(6) 1 d D . P E 2
H90B H 0.303481 0.590994 0.089964 0.069 Uiso 0.189(6) 1 calc R U P E 2
C91B C 0.405(2) 0.6367(8) 0.090(3) 0.042(7) Uani 0.189(6) 1 d D . P E 2
H91B H 0.454046 0.619267 0.072694 0.051 Uiso 0.189(6) 1 calc R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 1.00 2.00 0.1180
-2.00 -1.00 0.00 0.1910
-1.00 -2.00 1.00 0.0960
-1.00 2.00 -2.00 0.1930
-1.00 2.00 1.00 0.0930
0.00 1.00 -1.00 0.1430
0.00 -2.00 1.00 0.1160
0.00 2.00 -1.00 0.1090
0.00 -1.00 0.00 0.0110
0.00 1.00 0.00 0.0150
1.00 2.00 -1.00 0.1250
1.00 1.00 0.00 0.1330
1.00 -1.00 3.00 0.1640
1.00 -2.00 -3.00 0.0940
2.00 1.00 0.00 0.1440
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 P1 O2 111.38(8) . . ?
O1 P1 O3 114.88(8) . . ?
O1 P1 N2 120.11(8) . . ?
O2 P1 N2 105.74(8) . . ?
O3 P1 O2 106.48(8) . . ?
O3 P1 N2 96.58(8) . . ?
C1 O2 P1 123.02(12) . . ?
C15 O3 P1 109.17(12) . . ?
C29 N1 C2 115.09(15) . . ?
C35 N1 C2 124.95(16) . . ?
C35 N1 C29 119.95(16) . . ?
C16 N2 P1 107.26(12) . . ?
C30 N2 P1 125.72(13) . . ?
C30 N2 C16 126.26(16) . . ?
C2 C1 O2 119.33(17) . . ?
C2 C1 C6 120.34(18) . . ?
C6 C1 O2 120.26(17) . . ?
C1 C2 N1 119.37(17) . . ?
C1 C2 C3 122.55(18) . . ?
C3 C2 N1 118.04(17) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.09(19) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 117.31(18) . . ?
C3 C4 C11 122.86(19) . . ?
C5 C4 C11 119.82(18) . . ?
C4 C5 H5 117.4 . . ?
C6 C5 C4 125.24(19) . . ?
C6 C5 H5 117.4 . . ?
C1 C6 C7 122.71(18) . . ?
C5 C6 C1 115.20(18) . . ?
C5 C6 C7 122.06(18) . . ?
C6 C7 C8 111.50(18) . . ?
C6 C7 C9 109.25(18) . . ?
C6 C7 C10 110.39(18) . . ?
C8 C7 C9 108.06(19) . . ?
C10 C7 C8 107.13(19) . . ?
C10 C7 C9 110.47(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C13 107.65(19) . . ?
C12 C11 C4 110.4(2) . . ?
C12 C11 C13 109.7(2) . . ?
C12 C11 C14 109.1(2) . . ?
C14 C11 C4 111.93(18) . . ?
C14 C11 C13 107.9(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 O3 112.26(17) . . ?
C16 C15 C20 123.55(18) . . ?
C20 C15 O3 124.17(17) . . ?
C15 C16 N2 110.48(17) . . ?
C17 C16 N2 128.12(18) . . ?
C17 C16 C15 121.16(18) . . ?
C16 C17 H17 121.2 . . ?
C16 C17 C18 117.67(18) . . ?
C18 C17 H17 121.2 . . ?
C17 C18 C19 118.94(18) . . ?
C17 C18 C25 121.65(18) . . ?
C19 C18 C25 119.40(18) . . ?
C18 C19 H19 117.7 . . ?
C20 C19 C18 124.67(19) . . ?
C20 C19 H19 117.7 . . ?
C15 C20 C19 113.52(18) . . ?
C15 C20 C21 122.73(18) . . ?
C19 C20 C21 123.70(18) . . ?
C20 C21 C22 111.60(17) . . ?
C20 C21 C23 108.32(17) . . ?
C22 C21 C23 109.51(18) . . ?
C24 C21 C20 111.28(17) . . ?
C24 C21 C22 107.62(18) . . ?
C24 C21 C23 108.46(17) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 C28 108.58(18) . . ?
C26 C25 C18 111.82(17) . . ?
C26 C25 C27 108.67(18) . . ?
C26 C25 C28 108.26(18) . . ?
C27 C25 C18 109.80(17) . . ?
C27 C25 C28 109.68(18) . . ?
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 . . ?
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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N1 118.89(17) . . ?
C34 C29 N1 119.37(17) . . ?
C34 C29 C30 121.70(18) . . ?
C29 C30 N2 119.37(17) . . ?
C29 C30 C31 118.85(18) . . ?
C31 C30 N2 121.72(18) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.66(19) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 120.96(19) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.73(19) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 C33 119.03(19) . . ?
C29 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
N1 C35 H35 114.2 . . ?
N1 C35 C36 131.59(18) . . ?
C36 C35 H35 114.2 . . ?
C35 C36 C37 106.63(16) . . ?
C35 C36 C41 103.86(16) . . ?
C35 C36 C42 119.14(17) . . ?
C41 C36 C37 108.39(16) . . ?
C42 C36 C37 109.49(16) . . ?
C42 C36 C41 108.83(16) . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 C36 109.03(16) . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
C37 C38 H38 109.2 . . ?
C39 C38 C37 109.80(18) . . ?
C39 C38 H38 109.2 . . ?
C39 C38 C44 110.14(18) . . ?
C44 C38 C37 109.29(18) . . ?
C44 C38 H38 109.2 . . ?
C38 C39 H39A 109.7 . . ?
C38 C39 H39B 109.7 . . ?
C38 C39 C40 109.69(17) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
C39 C40 H40 109.5 . . ?
C39 C40 C41 108.94(17) . . ?
C41 C40 H40 109.5 . . ?
C45 C40 C39 110.05(18) . . ?
C45 C40 H40 109.5 . . ?
C45 C40 C41 109.26(17) . . ?
C36 C41 H41A 109.7 . . ?
C36 C41 H41B 109.7 . . ?
C40 C41 C36 109.94(16) . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C36 C42 H42A 109.8 . . ?
C36 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 C36 109.41(16) . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
C42 C43 H43 109.3 . . ?
C44 C43 C42 109.21(17) . . ?
C44 C43 H43 109.3 . . ?
C45 C43 C42 110.04(17) . . ?
C45 C43 H43 109.3 . . ?
C45 C43 C44 109.76(18) . . ?
C38 C44 C43 109.65(17) . . ?
C38 C44 H44A 109.7 . . ?
C38 C44 H44B 109.7 . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C40 C45 H45A 109.8 . . ?
C40 C45 H45B 109.8 . . ?
C43 C45 C40 109.53(17) . . ?
C43 C45 H45A 109.8 . . ?
C43 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
C47 C46 C51 115.82(18) . . ?
C47 C46 B1 124.69(17) . . ?
C51 C46 B1 119.47(17) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.01(19) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 C52A 120.4(3) . . ?
C47 C48 C52B 116.1(6) . . ?
C49 C48 C47 121.12(18) . . ?
C49 C48 C52A 118.3(3) . . ?
C49 C48 C52B 122.7(6) . . ?
C48 C49 H49 121.0 . . ?
C48 C49 C50 118.02(19) . . ?
C50 C49 H49 121.0 . . ?
C49 C50 C53 119.90(19) . . ?
C51 C50 C49 120.61(19) . . ?
C51 C50 C53 119.35(19) . . ?
C46 C51 H51 118.8 . . ?
C50 C51 C46 122.39(19) . . ?
C50 C51 H51 118.8 . . ?
F1A C52A F2A 107.0(5) . . ?
F1A C52A F3A 107.2(6) . . ?
F1A C52A C48 114.5(5) . . ?
F2A C52A C48 111.9(5) . . ?
F3A C52A F2A 102.1(6) . . ?
F3A C52A C48 113.2(6) . . ?
F1B C52B F2B 103.0(11) . . ?
F1B C52B C48 110.2(10) . . ?
F2B C52B C48 112.8(10) . . ?
F3B C52B F1B 106.4(13) . . ?
F3B C52B F2B 113.0(16) . . ?
F3B C52B C48 110.9(12) . . ?
F4 C53 F5 104.60(19) . . ?
F4 C53 C50 112.84(19) . . ?
F5 C53 C50 112.65(19) . . ?
F6 C53 F4 106.3(2) . . ?
F6 C53 F5 106.8(2) . . ?
F6 C53 C50 113.07(19) . . ?
C55 C54 C59 115.69(18) . . ?
C55 C54 B1 124.26(17) . . ?
C59 C54 B1 119.93(17) . . ?
C54 C55 H55 118.7 . . ?
C56 C55 C54 122.68(18) . . ?
C56 C55 H55 118.7 . . ?
C55 C56 C60 120.93(18) . . ?
C57 C56 C55 120.34(19) . . ?
C57 C56 C60 118.72(19) . . ?
C56 C57 H57 120.8 . . ?
C56 C57 C58 118.36(19) . . ?
C58 C57 H57 120.8 . . ?
C57 C58 C59 120.92(19) . . ?
C57 C58 C61A 116.8(3) . . ?
C57 C58 C61B 123.2(7) . . ?
C59 C58 C61A 122.2(3) . . ?
C59 C58 C61B 115.9(7) . . ?
C54 C59 H59 119.0 . . ?
C58 C59 C54 122.00(18) . . ?
C58 C59 H59 119.0 . . ?
F7 C60 F8 106.08(19) . . ?
F7 C60 F9 107.4(2) . . ?
F7 C60 C56 113.20(18) . . ?
F8 C60 C56 112.61(18) . . ?
F9 C60 F8 105.13(19) . . ?
F9 C60 C56 111.89(19) . . ?
F10A C61A F11A 104.4(4) . . ?
F10A C61A C58 113.3(4) . . ?
F11A C61A C58 112.1(4) . . ?
F12A C61A F10A 106.3(4) . . ?
F12A C61A F11A 106.7(5) . . ?
F12A C61A C58 113.4(4) . . ?
F10B C61B F11B 104.4(14) . . ?
F10B C61B C58 111.5(12) . . ?
F11B C61B C58 110.5(13) . . ?
F12B C61B F10B 107.1(14) . . ?
F12B C61B F11B 107.3(17) . . ?
F12B C61B C58 115.4(14) . . ?
C63 C62 B1 120.83(17) . . ?
C67 C62 C63 115.38(18) . . ?
C67 C62 B1 123.51(17) . . ?
C62 C63 H63 118.8 . . ?
C64 C63 C62 122.50(19) . . ?
C64 C63 H63 118.8 . . ?
C63 C64 C68A 117.7(2) . . ?
C63 C64 C68B 127.9(8) . . ?
C65 C64 C63 120.94(19) . . ?
C65 C64 C68A 121.3(2) . . ?
C65 C64 C68B 109.4(8) . . ?
C64 C65 H65 121.0 . . ?
C64 C65 C66 117.95(19) . . ?
C66 C65 H65 121.0 . . ?
C65 C66 C67 120.81(19) . . ?
C65 C66 C69 120.41(18) . . ?
C67 C66 C69 118.78(18) . . ?
C62 C67 H67 118.8 . . ?
C66 C67 C62 122.40(18) . . ?
C66 C67 H67 118.8 . . ?
F13A C68A F14A 106.1(3) . . ?
F13A C68A F15A 106.2(3) . . ?
F13A C68A C64 112.8(2) . . ?
F14A C68A C64 112.0(3) . . ?
F15A C68A F14A 107.7(3) . . ?
F15A C68A C64 111.6(2) . . ?
F13B C68B F14B 101(2) . . ?
F13B C68B F15B 101.7(18) . . ?
F13B C68B C64 109.6(17) . . ?
F14B C68B C64 109.1(16) . . ?
F15B C68B F14B 109.6(18) . . ?
F15B C68B C64 123.2(15) . . ?
F16 C69 C66 112.94(18) . . ?
F17 C69 F16 106.44(18) . . ?
F17 C69 C66 112.55(18) . . ?
F18 C69 F16 105.45(18) . . ?
F18 C69 F17 106.20(19) . . ?
F18 C69 C66 112.67(18) . . ?
C71 C70 B1 118.14(17) . . ?
C75 C70 C71 115.55(19) . . ?
C75 C70 B1 126.25(19) . . ?
C70 C71 H71 118.8 . . ?
C72 C71 C70 122.4(2) . . ?
C72 C71 H71 118.8 . . ?
C71 C72 C76 121.2(2) . . ?
C73 C72 C71 120.3(2) . . ?
C73 C72 C76 118.4(2) . . ?
C72 C73 H73 120.6 . . ?
C74 C73 C72 118.7(2) . . ?
C74 C73 H73 120.6 . . ?
C73 C74 C75 120.8(2) . . ?
C73 C74 C77 118.6(2) . . ?
C75 C74 C77 120.6(2) . . ?
C70 C75 H75 118.9 . . ?
C74 C75 C70 122.2(2) . . ?
C74 C75 H75 118.9 . . ?
F19 C76 F20 105.5(2) . . ?
F19 C76 C72 111.8(2) . . ?
F20 C76 C72 112.4(2) . . ?
F21 C76 F19 106.9(2) . . ?
F21 C76 F20 105.8(2) . . ?
F21 C76 C72 113.9(2) . . ?
F22 C77 C74 111.6(3) . . ?
F23 C77 F22 105.9(2) . . ?
F23 C77 F24 106.9(3) . . ?
F23 C77 C74 113.0(2) . . ?
F24 C77 F22 104.6(3) . . ?
F24 C77 C74 114.1(2) . . ?
C46 B1 C54 111.86(16) . . ?
C46 B1 C62 110.29(16) . . ?
C54 B1 C62 104.45(15) . . ?
C70 B1 C46 105.34(15) . . ?
C70 B1 C54 111.31(16) . . ?
C70 B1 C62 113.76(16) . . ?
H78A C78A H78B 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C79A C78A H78A 109.5 . . ?
C79A C78A H78B 109.5 . . ?
C79A C78A H78C 109.5 . . ?
H78D C78B H78E 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
C79B C78B H78D 109.5 . . ?
C79B C78B H78E 109.5 . . ?
C79B C78B H78F 109.5 . . ?
C80A C79A C78A 122.7(5) . . ?
C80A C79A C84A 115.8(5) . . ?
C84A C79A C78A 121.5(5) . . ?
C80B C79B C78B 114.9(16) . . ?
C80B C79B C84B 117.6(17) . . ?
C84B C79B C78B 126.9(15) . . ?
C79A C80A H80A 119.2 . . ?
C81A C80A C79A 121.6(5) . . ?
C81A C80A H80A 119.2 . . ?
C79B C80B H80B 120.8 . . ?
C81B C80B C79B 118.5(19) . . ?
C81B C80B H80B 120.8 . . ?
C80A C81A H81A 119.3 . . ?
C82A C81A C80A 121.4(5) . . ?
C82A C81A H81A 119.3 . . ?
C80B C81B H81B 118.6 . . ?
C82B C81B C80B 122.7(17) . . ?
C82B C81B H81B 118.6 . . ?
C81A C82A H82A 120.9 . . ?
C81A C82A C83A 118.1(5) . . ?
C83A C82A H82A 120.9 . . ?
C81B C82B H82B 120.7 . . ?
C81B C82B C83B 118.5(15) . . ?
C83B C82B H82B 120.7 . . ?
C82A C83A H83A 120.7 . . ?
C84A C83A C82A 118.7(5) . . ?
C84A C83A H83A 120.7 . . ?
C82B C83B H83B 119.6 . . ?
C84B C83B C82B 120.9(16) . . ?
C84B C83B H83B 119.6 . . ?
C79A C84A H84A 117.8 . . ?
C83A C84A C79A 124.4(5) . . ?
C83A C84A H84A 117.8 . . ?
C79B C84B H84B 120.8 . . ?
C83B C84B C79B 118.4(16) . . ?
C83B C84B H84B 120.8 . . ?
H85A C85A H85B 109.5 . . ?
H85A C85A H85C 109.5 . . ?
H85B C85A H85C 109.5 . . ?
C86A C85A H85A 109.5 . . ?
C86A C85A H85B 109.5 . . ?
C86A C85A H85C 109.5 . . ?
C87A C86A C85A 120.7(4) . . ?
C87A C86A C91A 118.6(4) . . ?
C91A C86A C85A 120.7(3) . . ?
C86A C87A H87A 119.7 . . ?
C88A C87A C86A 120.6(5) . . ?
C88A C87A H87A 119.7 . . ?
C87A C88A H88A 119.7 . . ?
C87A C88A C89A 120.5(4) . . ?
C89A C88A H88A 119.7 . . ?
C88A C89A H89A 120.4 . . ?
C90A C89A C88A 119.2(4) . . ?
C90A C89A H89A 120.4 . . ?
C89A C90A H90A 119.9 . . ?
C89A C90A C91A 120.1(4) . . ?
C91A C90A H90A 119.9 . . ?
C86A C91A H91A 119.5 . . ?
C90A C91A C86A 121.0(4) . . ?
C90A C91A H91A 119.5 . . ?
H85D C85B H85E 109.5 . . ?
H85D C85B H85F 109.5 . . ?
H85E C85B H85F 109.5 . . ?
C86B C85B H85D 109.5 . . ?
C86B C85B H85E 109.5 . . ?
C86B C85B H85F 109.5 . . ?
C87B C86B C85B 120.9(15) . . ?
C91B C86B C85B 118.9(15) . . ?
C91B C86B C87B 120.2(17) . . ?
C86B C87B H87B 121.0 . . ?
C88B C87B C86B 118.0(17) . . ?
C88B C87B H87B 121.0 . . ?
C87B C88B H88B 119.2 . . ?
C89B C88B C87B 121.5(17) . . ?
C89B C88B H88B 119.2 . . ?
C88B C89B H89B 119.7 . . ?
C88B C89B C90B 120.5(17) . . ?
C90B C89B H89B 119.7 . . ?
C89B C90B H90B 120.4 . . ?
C89B C90B C91B 119.2(18) . . ?
C91B C90B H90B 120.4 . . ?
C86B C91B H91B 119.8 . . ?
C90B C91B C86B 120(2) . . ?
C90B C91B H91B 119.8 . . ?
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 O1 1.4545(14) . ?
P1 O2 1.5968(14) . ?
P1 O3 1.5904(14) . ?
P1 N2 1.6597(16) . ?
O2 C1 1.410(2) . ?
O3 C15 1.419(2) . ?
N1 C2 1.460(2) . ?
N1 C29 1.460(2) . ?
N1 C35 1.297(2) . ?
N2 C16 1.429(2) . ?
N2 C30 1.416(2) . ?
C1 C2 1.384(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 C5 1.399(3) . ?
C4 C11 1.535(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(3) . ?
C6 C7 1.530(3) . ?
C7 C8 1.535(3) . ?
C7 C9 1.536(3) . ?
C7 C10 1.534(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.520(3) . ?
C11 C13 1.545(4) . ?
C11 C14 1.530(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.388(3) . ?
C15 C20 1.388(3) . ?
C16 C17 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(3) . ?
C18 C19 1.403(3) . ?
C18 C25 1.537(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(3) . ?
C20 C21 1.534(3) . ?
C21 C22 1.537(3) . ?
C21 C23 1.538(3) . ?
C21 C24 1.533(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.532(3) . ?
C25 C27 1.535(3) . ?
C25 C28 1.537(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.391(3) . ?
C29 C34 1.386(3) . ?
C30 C31 1.391(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.488(3) . ?
C36 C37 1.562(3) . ?
C36 C41 1.560(3) . ?
C36 C42 1.540(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.536(3) . ?
C38 H38 1.0000 . ?
C38 C39 1.527(3) . ?
C38 C44 1.528(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.534(3) . ?
C40 H40 1.0000 . ?
C40 C41 1.536(3) . ?
C40 C45 1.532(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.538(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.536(3) . ?
C43 C45 1.528(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
F1A C52A 1.324(5) . ?
F1B C52B 1.331(11) . ?
F2A C52A 1.340(5) . ?
F2B C52B 1.341(12) . ?
F3A C52A 1.339(7) . ?
F3B C52B 1.329(13) . ?
F4 C53 1.338(3) . ?
F5 C53 1.342(3) . ?
F6 C53 1.320(3) . ?
F7 C60 1.324(3) . ?
F8 C60 1.336(2) . ?
F9 C60 1.335(3) . ?
F10A C61A 1.326(5) . ?
F10B C61B 1.321(15) . ?
F11A C61A 1.332(5) . ?
F11B C61B 1.324(14) . ?
F12A C61A 1.321(5) . ?
F12B C61B 1.292(14) . ?
F13A C68A 1.336(4) . ?
F13B C68B 1.311(18) . ?
F14A C68A 1.340(4) . ?
F14B C68B 1.326(17) . ?
F15A C68A 1.339(3) . ?
F15B C68B 1.312(17) . ?
F16 C69 1.344(2) . ?
F17 C69 1.339(3) . ?
F18 C69 1.336(3) . ?
F19 C76 1.336(3) . ?
F20 C76 1.340(3) . ?
F21 C76 1.328(3) . ?
F22 C77 1.342(4) . ?
F23 C77 1.315(3) . ?
F24 C77 1.319(4) . ?
C46 C47 1.400(3) . ?
C46 C51 1.401(3) . ?
C46 B1 1.639(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.391(3) . ?
C48 C49 1.383(3) . ?
C48 C52A 1.496(6) . ?
C48 C52B 1.516(12) . ?
C49 H49 0.9500 . ?
C49 C50 1.392(3) . ?
C50 C51 1.389(3) . ?
C50 C53 1.495(3) . ?
C51 H51 0.9500 . ?
C54 C55 1.399(3) . ?
C54 C59 1.406(3) . ?
C54 B1 1.640(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.393(3) . ?
C56 C57 1.387(3) . ?
C56 C60 1.495(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.388(3) . ?
C58 C59 1.390(3) . ?
C58 C61A 1.498(5) . ?
C58 C61B 1.491(14) . ?
C59 H59 0.9500 . ?
C62 C63 1.403(3) . ?
C62 C67 1.397(3) . ?
C62 B1 1.644(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.391(3) . ?
C64 C65 1.382(3) . ?
C64 C68A 1.505(3) . ?
C64 C68B 1.507(15) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(3) . ?
C66 C67 1.396(3) . ?
C66 C69 1.491(3) . ?
C67 H67 0.9500 . ?
C70 C71 1.406(3) . ?
C70 C75 1.398(3) . ?
C70 B1 1.637(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.391(3) . ?
C72 C73 1.385(3) . ?
C72 C76 1.490(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.376(4) . ?
C74 C75 1.395(3) . ?
C74 C77 1.503(3) . ?
C75 H75 0.9500 . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C78A C79A 1.472(7) . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C78B C79B 1.511(16) . ?
C79A C80A 1.381(6) . ?
C79A C84A 1.396(7) . ?
C79B C80B 1.372(17) . ?
C79B C84B 1.450(16) . ?
C80A H80A 0.9500 . ?
C80A C81A 1.370(7) . ?
C80B H80B 0.9500 . ?
C80B C81B 1.349(16) . ?
C81A H81A 0.9500 . ?
C81A C82A 1.356(7) . ?
C81B H81B 0.9500 . ?
C81B C82B 1.341(15) . ?
C82A H82A 0.9500 . ?
C82A C83A 1.435(7) . ?
C82B H82B 0.9500 . ?
C82B C83B 1.384(14) . ?
C83A H83A 0.9500 . ?
C83A C84A 1.320(7) . ?
C83B H83B 0.9500 . ?
C83B C84B 1.359(16) . ?
C84A H84A 0.9500 . ?
C84B H84B 0.9500 . ?
C85A H85A 0.9800 . ?
C85A H85B 0.9800 . ?
C85A H85C 0.9800 . ?
C85A C86A 1.500(5) . ?
C86A C87A 1.387(6) . ?
C86A C91A 1.390(5) . ?
C87A H87A 0.9500 . ?
C87A C88A 1.382(6) . ?
C88A H88A 0.9500 . ?
C88A C89A 1.393(6) . ?
C89A H89A 0.9500 . ?
C89A C90A 1.380(6) . ?
C90A H90A 0.9500 . ?
C90A C91A 1.387(5) . ?
C91A H91A 0.9500 . ?
C85B H85D 0.9800 . ?
C85B H85E 0.9800 . ?
C85B H85F 0.9800 . ?
C85B C86B 1.488(16) . ?
C86B C87B 1.398(15) . ?
C86B C91B 1.387(18) . ?
C87B H87B 0.9500 . ?
C87B C88B 1.377(16) . ?
C88B H88B 0.9500 . ?
C88B C89B 1.369(17) . ?
C89B H89B 0.9500 . ?
C89B C90B 1.375(16) . ?
C90B H90B 0.9500 . ?
C90B C91B 1.377(17) . ?
C91B H91B 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 O2 C1 C2 -51.1(2) . . . . ?
P1 O2 C1 C6 132.13(17) . . . . ?
P1 O3 C15 C16 11.0(2) . . . . ?
P1 O3 C15 C20 -167.63(16) . . . . ?
P1 N2 C16 C15 -15.46(19) . . . . ?
P1 N2 C16 C17 158.95(18) . . . . ?
P1 N2 C30 C29 -42.1(2) . . . . ?
P1 N2 C30 C31 135.00(17) . . . . ?
O1 P1 O2 C1 117.11(15) . . . . ?
O1 P1 O3 C15 -145.51(12) . . . . ?
O1 P1 N2 C16 143.42(12) . . . . ?
O1 P1 N2 C30 -27.1(2) . . . . ?
O2 P1 O3 C15 90.69(13) . . . . ?
O2 P1 N2 C16 -89.61(13) . . . . ?
O2 P1 N2 C30 99.88(16) . . . . ?
O2 C1 C2 N1 -0.7(3) . . . . ?
O2 C1 C2 C3 176.80(18) . . . . ?
O2 C1 C6 C5 -178.43(18) . . . . ?
O2 C1 C6 C7 3.5(3) . . . . ?
O3 P1 O2 C1 -116.95(14) . . . . ?
O3 P1 N2 C16 19.61(13) . . . . ?
O3 P1 N2 C30 -150.89(16) . . . . ?
O3 C15 C16 N2 3.3(2) . . . . ?
O3 C15 C16 C17 -171.57(17) . . . . ?
O3 C15 C20 C19 172.26(18) . . . . ?
O3 C15 C20 C21 -10.2(3) . . . . ?
N1 C2 C3 C4 -179.13(17) . . . . ?
N1 C29 C30 N2 -7.1(3) . . . . ?
N1 C29 C30 C31 175.72(17) . . . . ?
N1 C29 C34 C33 -176.33(17) . . . . ?
N1 C35 C36 C37 115.4(2) . . . . ?
N1 C35 C36 C41 -130.2(2) . . . . ?
N1 C35 C36 C42 -9.0(3) . . . . ?
N2 P1 O2 C1 -14.97(16) . . . . ?
N2 P1 O3 C15 -17.91(13) . . . . ?
N2 C16 C17 C18 -175.32(19) . . . . ?
N2 C30 C31 C32 -176.45(18) . . . . ?
C1 C2 C3 C4 3.3(3) . . . . ?
C1 C6 C7 C8 177.8(2) . . . . ?
C1 C6 C7 C9 58.4(3) . . . . ?
C1 C6 C7 C10 -63.3(3) . . . . ?
C2 N1 C29 C30 -58.8(2) . . . . ?
C2 N1 C29 C34 119.22(19) . . . . ?
C2 N1 C35 C36 -8.2(3) . . . . ?
C2 C1 C6 C5 4.8(3) . . . . ?
C2 C1 C6 C7 -173.24(19) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C2 C3 C4 C11 -178.17(19) . . . . ?
C3 C4 C5 C6 -2.3(3) . . . . ?
C3 C4 C11 C12 -128.3(2) . . . . ?
C3 C4 C11 C13 112.0(2) . . . . ?
C3 C4 C11 C14 -6.5(3) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C4 C5 C6 C7 177.5(2) . . . . ?
C5 C4 C11 C12 52.6(3) . . . . ?
C5 C4 C11 C13 -67.2(3) . . . . ?
C5 C4 C11 C14 174.4(2) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C5 C6 C7 C9 -119.5(2) . . . . ?
C5 C6 C7 C10 118.9(2) . . . . ?
C6 C1 C2 N1 176.08(18) . . . . ?
C6 C1 C2 C3 -6.4(3) . . . . ?
C11 C4 C5 C6 176.8(2) . . . . ?
C15 C16 C17 C18 -1.4(3) . . . . ?
C15 C20 C21 C22 62.6(3) . . . . ?
C15 C20 C21 C23 -58.1(2) . . . . ?
C15 C20 C21 C24 -177.21(19) . . . . ?
C16 N2 C30 C29 149.13(19) . . . . ?
C16 N2 C30 C31 -33.7(3) . . . . ?
C16 C15 C20 C19 -6.3(3) . . . . ?
C16 C15 C20 C21 171.30(19) . . . . ?
C16 C17 C18 C19 -4.1(3) . . . . ?
C16 C17 C18 C25 174.90(18) . . . . ?
C17 C18 C19 C20 4.8(3) . . . . ?
C17 C18 C25 C26 -2.6(3) . . . . ?
C17 C18 C25 C27 118.2(2) . . . . ?
C17 C18 C25 C28 -121.9(2) . . . . ?
C18 C19 C20 C15 0.3(3) . . . . ?
C18 C19 C20 C21 -177.22(19) . . . . ?
C19 C18 C25 C26 176.48(19) . . . . ?
C19 C18 C25 C27 -62.8(2) . . . . ?
C19 C18 C25 C28 57.1(2) . . . . ?
C19 C20 C21 C22 -120.1(2) . . . . ?
C19 C20 C21 C23 119.3(2) . . . . ?
C19 C20 C21 C24 0.1(3) . . . . ?
C20 C15 C16 N2 -178.03(18) . . . . ?
C20 C15 C16 C17 7.1(3) . . . . ?
C25 C18 C19 C20 -174.21(19) . . . . ?
C29 N1 C2 C1 106.2(2) . . . . ?
C29 N1 C2 C3 -71.4(2) . . . . ?
C29 N1 C35 C36 170.94(19) . . . . ?
C29 C30 C31 C32 0.7(3) . . . . ?
C30 N2 C16 C15 154.98(18) . . . . ?
C30 N2 C16 C17 -30.6(3) . . . . ?
C30 C29 C34 C33 1.6(3) . . . . ?
C30 C31 C32 C33 1.5(3) . . . . ?
C31 C32 C33 C34 -2.1(3) . . . . ?
C32 C33 C34 C29 0.6(3) . . . . ?
C34 C29 C30 N2 174.96(17) . . . . ?
C34 C29 C30 C31 -2.2(3) . . . . ?
C35 N1 C2 C1 -74.6(3) . . . . ?
C35 N1 C2 C3 107.8(2) . . . . ?
C35 N1 C29 C30 121.9(2) . . . . ?
C35 N1 C29 C34 -60.0(2) . . . . ?
C35 C36 C37 C38 170.51(17) . . . . ?
C35 C36 C41 C40 -172.79(16) . . . . ?
C35 C36 C42 C43 -177.66(17) . . . . ?
C36 C37 C38 C39 -60.7(2) . . . . ?
C36 C37 C38 C44 60.2(2) . . . . ?
C36 C42 C43 C44 -60.1(2) . . . . ?
C36 C42 C43 C45 60.4(2) . . . . ?
C37 C36 C41 C40 -59.7(2) . . . . ?
C37 C36 C42 C43 59.3(2) . . . . ?
C37 C38 C39 C40 61.6(2) . . . . ?
C37 C38 C44 C43 -61.6(2) . . . . ?
C38 C39 C40 C41 -60.9(2) . . . . ?
C38 C39 C40 C45 58.9(2) . . . . ?
C39 C38 C44 C43 59.1(2) . . . . ?
C39 C40 C41 C36 60.4(2) . . . . ?
C39 C40 C45 C43 -59.3(2) . . . . ?
C41 C36 C37 C38 59.2(2) . . . . ?
C41 C36 C42 C43 -59.0(2) . . . . ?
C41 C40 C45 C43 60.3(2) . . . . ?
C42 C36 C37 C38 -59.3(2) . . . . ?
C42 C36 C41 C40 59.3(2) . . . . ?
C42 C43 C44 C38 61.3(2) . . . . ?
C42 C43 C45 C40 -60.7(2) . . . . ?
C44 C38 C39 C40 -58.8(2) . . . . ?
C44 C43 C45 C40 59.5(2) . . . . ?
C45 C40 C41 C36 -59.8(2) . . . . ?
C45 C43 C44 C38 -59.5(2) . . . . ?
C46 C47 C48 C49 0.0(3) . . . . ?
C46 C47 C48 C52A -176.2(3) . . . . ?
C46 C47 C48 C52B 177.2(7) . . . . ?
C47 C46 C51 C50 2.1(3) . . . . ?
C47 C46 B1 C54 -16.4(3) . . . . ?
C47 C46 B1 C62 -132.22(19) . . . . ?
C47 C46 B1 C70 104.6(2) . . . . ?
C47 C48 C49 C50 0.8(3) . . . . ?
C47 C48 C52A F1A 153.2(5) . . . . ?
C47 C48 C52A F2A -84.9(7) . . . . ?
C47 C48 C52A F3A 29.8(8) . . . . ?
C47 C48 C52B F1B 175.2(10) . . . . ?
C47 C48 C52B F2B -70.3(10) . . . . ?
C47 C48 C52B F3B 57.7(18) . . . . ?
C48 C49 C50 C51 -0.2(3) . . . . ?
C48 C49 C50 C53 -175.9(2) . . . . ?
C49 C48 C52A F1A -23.1(7) . . . . ?
C49 C48 C52A F2A 98.8(7) . . . . ?
C49 C48 C52A F3A -146.5(6) . . . . ?
C49 C48 C52B F1B -7.7(14) . . . . ?
C49 C48 C52B F2B 106.8(10) . . . . ?
C49 C48 C52B F3B -125.2(15) . . . . ?
C49 C50 C51 C46 -1.3(3) . . . . ?
C49 C50 C53 F4 -144.4(2) . . . . ?
C49 C50 C53 F5 97.4(2) . . . . ?
C49 C50 C53 F6 -23.7(3) . . . . ?
C51 C46 C47 C48 -1.5(3) . . . . ?
C51 C46 B1 C54 165.51(17) . . . . ?
C51 C46 B1 C62 49.7(2) . . . . ?
C51 C46 B1 C70 -73.4(2) . . . . ?
C51 C50 C53 F4 39.8(3) . . . . ?
C51 C50 C53 F5 -78.3(3) . . . . ?
C51 C50 C53 F6 160.5(2) . . . . ?
C52A C48 C49 C50 177.1(3) . . . . ?
C52B C48 C49 C50 -176.1(8) . . . . ?
C53 C50 C51 C46 174.4(2) . . . . ?
C54 C55 C56 C57 -0.4(3) . . . . ?
C54 C55 C56 C60 -179.86(19) . . . . ?
C55 C54 C59 C58 -1.1(3) . . . . ?
C55 C54 B1 C46 133.89(19) . . . . ?
C55 C54 B1 C62 -106.8(2) . . . . ?
C55 C54 B1 C70 16.3(3) . . . . ?
C55 C56 C57 C58 0.4(3) . . . . ?
C55 C56 C60 F7 -19.4(3) . . . . ?
C55 C56 C60 F8 -139.7(2) . . . . ?
C55 C56 C60 F9 102.1(2) . . . . ?
C56 C57 C58 C59 -0.8(3) . . . . ?
C56 C57 C58 C61A -179.7(3) . . . . ?
C56 C57 C58 C61B 177.5(8) . . . . ?
C57 C56 C60 F7 161.2(2) . . . . ?
C57 C56 C60 F8 40.8(3) . . . . ?
C57 C56 C60 F9 -77.3(2) . . . . ?
C57 C58 C59 C54 1.1(3) . . . . ?
C57 C58 C61A F10A -51.7(5) . . . . ?
C57 C58 C61A F11A 66.2(6) . . . . ?
C57 C58 C61A F12A -172.9(4) . . . . ?
C57 C58 C61B F10B -79.0(19) . . . . ?
C57 C58 C61B F11B 37(2) . . . . ?
C57 C58 C61B F12B 158.6(18) . . . . ?
C59 C54 C55 C56 0.7(3) . . . . ?
C59 C54 B1 C46 -50.4(2) . . . . ?
C59 C54 B1 C62 68.9(2) . . . . ?
C59 C54 B1 C70 -167.97(17) . . . . ?
C59 C58 C61A F10A 129.4(4) . . . . ?
C59 C58 C61A F11A -112.7(5) . . . . ?
C59 C58 C61A F12A 8.2(6) . . . . ?
C59 C58 C61B F10B 99.4(18) . . . . ?
C59 C58 C61B F11B -144.9(16) . . . . ?
C59 C58 C61B F12B -23(2) . . . . ?
C60 C56 C57 C58 179.88(19) . . . . ?
C61A C58 C59 C54 -180.0(3) . . . . ?
C61B C58 C59 C54 -177.3(8) . . . . ?
C62 C63 C64 C65 1.4(3) . . . . ?
C62 C63 C64 C68A -175.6(2) . . . . ?
C62 C63 C64 C68B 164.4(11) . . . . ?
C63 C62 C67 C66 1.3(3) . . . . ?
C63 C62 B1 C46 -164.75(18) . . . . ?
C63 C62 B1 C54 74.9(2) . . . . ?
C63 C62 B1 C70 -46.7(2) . . . . ?
C63 C64 C65 C66 0.4(3) . . . . ?
C63 C64 C68A F13A 60.1(3) . . . . ?
C63 C64 C68A F14A -59.5(3) . . . . ?
C63 C64 C68A F15A 179.6(3) . . . . ?
C63 C64 C68B F13B 121.1(16) . . . . ?
C63 C64 C68B F14B 11(2) . . . . ?
C63 C64 C68B F15B -119.5(17) . . . . ?
C64 C65 C66 C67 -1.2(3) . . . . ?
C64 C65 C66 C69 178.5(2) . . . . ?
C65 C64 C68A F13A -116.9(3) . . . . ?
C65 C64 C68A F14A 123.5(3) . . . . ?
C65 C64 C68A F15A 2.6(4) . . . . ?
C65 C64 C68B F13B -74.3(18) . . . . ?
C65 C64 C68B F14B 175.7(17) . . . . ?
C65 C64 C68B F15B 45(2) . . . . ?
C65 C66 C67 C62 0.4(3) . . . . ?
C65 C66 C69 F16 9.3(3) . . . . ?
C65 C66 C69 F17 129.9(2) . . . . ?
C65 C66 C69 F18 -110.0(2) . . . . ?
C67 C62 C63 C64 -2.1(3) . . . . ?
C67 C62 B1 C46 21.6(3) . . . . ?
C67 C62 B1 C54 -98.8(2) . . . . ?
C67 C62 B1 C70 139.69(19) . . . . ?
C67 C66 C69 F16 -170.89(19) . . . . ?
C67 C66 C69 F17 -50.3(3) . . . . ?
C67 C66 C69 F18 69.7(3) . . . . ?
C68A C64 C65 C66 177.2(2) . . . . ?
C68B C64 C65 C66 -165.5(9) . . . . ?
C69 C66 C67 C62 -179.40(19) . . . . ?
C70 C71 C72 C73 -1.3(3) . . . . ?
C70 C71 C72 C76 178.0(2) . . . . ?
C71 C70 C75 C74 -1.3(3) . . . . ?
C71 C70 B1 C46 -67.5(2) . . . . ?
C71 C70 B1 C54 53.9(2) . . . . ?
C71 C70 B1 C62 171.61(17) . . . . ?
C71 C72 C73 C74 0.4(3) . . . . ?
C71 C72 C76 F19 -124.8(2) . . . . ?
C71 C72 C76 F20 116.8(2) . . . . ?
C71 C72 C76 F21 -3.5(3) . . . . ?
C72 C73 C74 C75 -0.1(4) . . . . ?
C72 C73 C74 C77 178.4(2) . . . . ?
C73 C72 C76 F19 54.5(3) . . . . ?
C73 C72 C76 F20 -64.0(3) . . . . ?
C73 C72 C76 F21 175.7(2) . . . . ?
C73 C74 C75 C70 0.6(4) . . . . ?
C73 C74 C77 F22 -55.0(3) . . . . ?
C73 C74 C77 F23 64.3(4) . . . . ?
C73 C74 C77 F24 -173.3(3) . . . . ?
C75 C70 C71 C72 1.7(3) . . . . ?
C75 C70 B1 C46 109.4(2) . . . . ?
C75 C70 B1 C54 -129.2(2) . . . . ?
C75 C70 B1 C62 -11.5(3) . . . . ?
C75 C74 C77 F22 123.6(3) . . . . ?
C75 C74 C77 F23 -117.2(3) . . . . ?
C75 C74 C77 F24 5.3(4) . . . . ?
C76 C72 C73 C74 -178.8(2) . . . . ?
C77 C74 C75 C70 -177.9(2) . . . . ?
B1 C46 C47 C48 -179.56(18) . . . . ?
B1 C46 C51 C50 -179.70(18) . . . . ?
B1 C54 C55 C56 176.54(18) . . . . ?
B1 C54 C59 C58 -177.10(18) . . . . ?
B1 C62 C63 C64 -176.28(19) . . . . ?
B1 C62 C67 C66 175.25(18) . . . . ?
B1 C70 C71 C72 178.86(19) . . . . ?
B1 C70 C75 C74 -178.3(2) . . . . ?
C78A C79A C80A C81A 179.1(6) . . . . ?
C78A C79A C84A C83A 179.5(7) . . . . ?
C78B C79B C80B C81B 168(2) . . . . ?
C78B C79B C84B C83B -176.9(18) . . . . ?
C79A C80A C81A C82A 3.0(9) . . . . ?
C79B C80B C81B C82B 21(5) . . . . ?
C80A C79A C84A C83A 3.0(10) . . . . ?
C80A C81A C82A C83A 0.2(9) . . . . ?
C80B C79B C84B C83B 12(3) . . . . ?
C80B C81B C82B C83B -13(4) . . . . ?
C81A C82A C83A C84A -1.6(9) . . . . ?
C81B C82B C83B C84B 4(3) . . . . ?
C82A C83A C84A C79A 0.0(11) . . . . ?
C82B C83B C84B C79B -4(3) . . . . ?
C84A C79A C80A C81A -4.4(9) . . . . ?
C84B C79B C80B C81B -20(4) . . . . ?
C85A C86A C87A C88A -179.0(7) . . . . ?
C85A C86A C91A C90A -179.8(3) . . . . ?
C86A C87A C88A C89A -1.3(14) . . . . ?
C87A C86A C91A C90A 0.8(8) . . . . ?
C87A C88A C89A C90A 1.2(9) . . . . ?
C88A C89A C90A C91A -0.1(6) . . . . ?
C89A C90A C91A C86A -0.9(6) . . . . ?
C91A C86A C87A C88A 0.3(14) . . . . ?
C85B C86B C87B C88B 180(2) . . . . ?
C85B C86B C91B C90B -177(3) . . . . ?
C86B C87B C88B C89B -3(3) . . . . ?
C87B C86B C91B C90B 4(6) . . . . ?
C87B C88B C89B C90B 4(3) . . . . ?
C88B C89B C90B C91B -1(4) . . . . ?
C89B C90B C91B C86B -3(6) . . . . ?
C91B C86B C87B C88B -1(4) . . . . ?
