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#$Date: 2024-07-05 16:17:43 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133149.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_7133149
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         'C47 H52 N2 O3 P, C32 H12 B F24'
_chemical_formula_sum            'C79 H64 B F24 N2 O3 P'
_chemical_formula_weight         1587.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-24
_audit_creation_method
;FinalCif V137 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-05-06 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.228(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3660(8)
_cell_length_b                   20.9073(15)
_cell_length_c                   29.743(2)
_cell_measurement_reflns_used    9762
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.465
_cell_measurement_theta_min      2.388
_cell_volume                     7628.6(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_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  0.0324
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            173402
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.553
_diffrn_reflns_theta_min         1.925
_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    0.144
_exptl_absorpt_correction_T_max  0.8135
_exptl_absorpt_correction_T_min  0.7868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1078 before and 0.0441 after correction.
The Ratio of minimum to maximum transmission is 0.9672.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.626
_exptl_crystal_size_mid          0.574
_exptl_crystal_size_min          0.328
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1116
_refine_ls_number_reflns         25477
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0557P)²+3.3030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20853
_reflns_number_total             25477
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02202e2.cif
_cod_data_source_block           mo_1866_cg_relabel
_cod_depositor_comments
'Adding full bibliography for 7133142--7133149.cif.'
_cod_original_cell_volume        7628.7(9)
_cod_database_code               7133149
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54-F1A \\sim C54-F3B
 with sigma of 0.04
 C54-F3A \\sim C54-F1B
 with sigma of 0.02
 F1A-F2A \\sim F3B-F2B
 with sigma of 0.02
 C54-F2A \\sim C54-F2B
 with sigma of 0.04
 F7A-C62 \\sim F7B-C62
 with sigma of 0.02
 F9A-C62 \\sim F8B-C62
 with sigma of 0.02
 F8A-C62 \\sim F9B-C62
 with sigma of 0.02
 F20A-C78 \\sim F20B-C78
 with sigma of 0.02
 F21A-C78 \\sim F21B-C78
 with sigma of 0.02
 F19A-C78 \\sim F19B-C78
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F21A, C78, F19A, F20A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0005
 F20B, C78, F21B, F19B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0005
4. Others
 1*[Sof(F1A)+Sof(F2A)+Sof(F3A)]+1*[Sof(F3B)+Sof(F2B)+Sof(F1B)]+1*[Sof(F28)+
 Sof(F29)+Sof(F30)]=1 with esd of 0.00001
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
 Sof(F3B)=Sof(F2B)=Sof(F1B)=FVAR(2)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=1-FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=FVAR(3)
 Sof(F19B)=Sof(F21B)=Sof(F20B)=1-FVAR(4)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=FVAR(4)
 Sof(F28)=Sof(F29)=Sof(F30)=FVAR(5)
5.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C24(H24), C20(H20), C19(H19), C18(H18), C17(H17), C3(H3), C5(H5),
 C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
  C49(H49), C51(H51), C53(H53), C57(H57), C59(H59), C61(H61), C65(H65),
 C67(H67), C69(H69), C73(H73), C75(H75), C77(H77)
5.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C13(H13A,H13B,H13C)
;
_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   0.916
_shelx_estimated_absorpt_t_max   0.954
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.05482(2) 0.73456(2) 0.52101(2) 0.01514(5) Uani 1 1 d . . . . .
O3 O -0.15390(6) 0.78276(4) 0.50841(3) 0.01924(14) Uani 1 1 d . . . . .
O2 O -0.08459(6) 0.69648(4) 0.56454(2) 0.01821(14) Uani 1 1 d . . . . .
O1 O -0.03150(7) 0.69179(4) 0.48497(3) 0.02057(15) Uani 1 1 d . . . . .
N2 N 0.03614(6) 0.78991(4) 0.54082(3) 0.01508(15) Uani 1 1 d . . . . .
N1 N 0.14068(7) 0.67524(4) 0.56621(3) 0.01483(14) Uani 1 1 d . . . . .
C26 C -0.12770(8) 0.84389(5) 0.52643(4) 0.01765(18) Uani 1 1 d . . . . .
C21 C -0.02064(8) 0.84788(5) 0.54691(3) 0.01517(16) Uani 1 1 d . . . . .
C22 C 0.01835(8) 0.90214(5) 0.57024(3) 0.01621(17) Uani 1 1 d . . . . .
H22 H 0.090410 0.903534 0.585664 0.019 Uiso 1 1 calc R U . . .
C23 C -0.05105(8) 0.95470(5) 0.57049(4) 0.01831(18) Uani 1 1 d . . . . .
C24 C -0.15637(9) 0.95047(5) 0.54627(4) 0.0217(2) Uani 1 1 d . . . . .
H24 H -0.201809 0.987188 0.545525 0.026 Uiso 1 1 calc R U . . .
C25 C -0.19846(8) 0.89571(5) 0.52322(4) 0.02113(19) Uani 1 1 d . . . . .
C27 C -0.31105(9) 0.89257(6) 0.49501(5) 0.0273(2) Uani 1 1 d . . . . .
C28 C -0.29949(10) 0.87113(7) 0.44623(5) 0.0338(3) Uani 1 1 d . . . . .
H28A H -0.267853 0.828116 0.446846 0.051 Uiso 1 1 calc R U . . .
H28B H -0.251815 0.901020 0.432681 0.051 Uiso 1 1 calc R U . . .
H28C H -0.371469 0.870631 0.428179 0.051 Uiso 1 1 calc R U . . .
C30 C -0.36676(12) 0.95807(8) 0.49223(7) 0.0455(4) Uani 1 1 d . . . . .
H30A H -0.320501 0.989144 0.479006 0.068 Uiso 1 1 calc R U . . .
H30B H -0.378223 0.972049 0.522718 0.068 Uiso 1 1 calc R U . . .
H30C H -0.437220 0.954963 0.473171 0.068 Uiso 1 1 calc R U . . .
C29 C -0.38325(10) 0.84440(8) 0.51602(5) 0.0370(3) Uani 1 1 d . . . . .
H29A H -0.454794 0.842386 0.497687 0.056 Uiso 1 1 calc R U . . .
H29B H -0.392176 0.857897 0.546887 0.056 Uiso 1 1 calc R U . . .
H29C H -0.349002 0.802070 0.516929 0.056 Uiso 1 1 calc R U . . .
C31 C -0.01470(9) 1.01613(5) 0.59599(4) 0.02060(19) Uani 1 1 d . . . . .
C32 C -0.02741(11) 1.07303(6) 0.56310(4) 0.0281(2) Uani 1 1 d . . . . .
H32A H 0.014243 1.064857 0.537752 0.042 Uiso 1 1 calc R U . . .
H32B H 0.000013 1.111928 0.579029 0.042 Uiso 1 1 calc R U . . .
H32C H -0.104585 1.078625 0.551517 0.042 Uiso 1 1 calc R U . . .
C34 C -0.08643(13) 1.02662(7) 0.63405(4) 0.0338(3) Uani 1 1 d . . . . .
H34A H -0.163112 1.029033 0.620960 0.051 Uiso 1 1 calc R U . . .
H34B H -0.065329 1.066626 0.649951 0.051 Uiso 1 1 calc R U . . .
H34C H -0.076526 0.990863 0.655483 0.051 Uiso 1 1 calc R U . . .
C33 C 0.10423(11) 1.01296(6) 0.61760(5) 0.0335(3) Uani 1 1 d . . . . .
H33A H 0.112941 0.978079 0.639771 0.050 Uiso 1 1 calc R U . . .
H33B H 0.124526 1.053562 0.632837 0.050 Uiso 1 1 calc R U . . .
H33C H 0.151369 1.005204 0.594030 0.050 Uiso 1 1 calc R U . . .
C16 C 0.14996(7) 0.78610(5) 0.54098(3) 0.01390(16) Uani 1 1 d . . . . .
C15 C 0.20342(8) 0.72857(5) 0.55253(3) 0.01457(16) Uani 1 1 d . . . . .
C20 C 0.31582(8) 0.72298(5) 0.55402(3) 0.01787(18) Uani 1 1 d . . . . .
H20 H 0.350928 0.683454 0.562055 0.021 Uiso 1 1 calc R U . . .
C19 C 0.37611(8) 0.77554(5) 0.54369(4) 0.01952(19) Uani 1 1 d . . . . .
H19 H 0.453097 0.772426 0.545051 0.023 Uiso 1 1 calc R U . . .
C18 C 0.32376(8) 0.83291(5) 0.53133(3) 0.01795(18) Uani 1 1 d . . . . .
H18 H 0.365302 0.868804 0.524024 0.022 Uiso 1 1 calc R U . . .
C17 C 0.21154(8) 0.83826(5) 0.52955(3) 0.01605(17) Uani 1 1 d . . . . .
H17 H 0.176492 0.877475 0.520546 0.019 Uiso 1 1 calc R U . . .
C2 C 0.09278(8) 0.68521(5) 0.60784(3) 0.01517(16) Uani 1 1 d . . . . .
C3 C 0.16262(8) 0.68327(5) 0.64830(3) 0.01633(17) Uani 1 1 d . . . . .
H3 H 0.239007 0.678942 0.648028 0.020 Uiso 1 1 calc R U . . .
C4 C 0.11953(8) 0.68773(5) 0.68909(3) 0.01747(17) Uani 1 1 d . . . . .
C5 C 0.00626(9) 0.69476(5) 0.68704(3) 0.01952(18) Uani 1 1 d . . . . .
H5 H -0.023644 0.696945 0.714898 0.023 Uiso 1 1 calc R U . . .
C6 C -0.06597(8) 0.69880(5) 0.64694(4) 0.01856(18) Uani 1 1 d . . . . .
C1 C -0.01889(8) 0.69457(5) 0.60635(3) 0.01601(17) Uani 1 1 d . . . . .
C7 C -0.18960(9) 0.70486(6) 0.64777(4) 0.0251(2) Uani 1 1 d . . . . .
C8 C -0.24626(11) 0.64524(8) 0.62551(4) 0.0338(3) Uani 1 1 d . . . . .
H8A H -0.219711 0.607033 0.642537 0.051 Uiso 1 1 calc R U . . .
H8B H -0.229954 0.641680 0.594210 0.051 Uiso 1 1 calc R U . . .
H8C H -0.325225 0.649019 0.625617 0.051 Uiso 1 1 calc R U . . .
C10 C -0.23286(11) 0.76578(8) 0.62281(5) 0.0365(3) Uani 1 1 d . . . . .
H10A H -0.224338 0.762080 0.590600 0.055 Uiso 1 1 calc R U . . .
H10B H -0.191662 0.802865 0.635800 0.055 Uiso 1 1 calc R U . . .
H10C H -0.310172 0.771260 0.626109 0.055 Uiso 1 1 calc R U . . .
C9 C -0.21862(11) 0.70856(9) 0.69655(5) 0.0366(3) Uani 1 1 d . . . . .
H9A H -0.297893 0.711717 0.695812 0.055 Uiso 1 1 calc R U . . .
H9B H -0.184048 0.746323 0.711684 0.055 Uiso 1 1 calc R U . . .
H9C H -0.192388 0.669986 0.713199 0.055 Uiso 1 1 calc R U . . .
C11 C 0.19028(9) 0.68316(5) 0.73498(3) 0.02041(19) Uani 1 1 d . . . . .
C12 C 0.31123(10) 0.67617(7) 0.72986(4) 0.0300(2) Uani 1 1 d . . . . .
H12A H 0.334269 0.712204 0.712261 0.045 Uiso 1 1 calc R U . . .
H12B H 0.322852 0.636035 0.714137 0.045 Uiso 1 1 calc R U . . .
H12C H 0.354083 0.675784 0.759911 0.045 Uiso 1 1 calc R U . . .
C14 C 0.15459(12) 0.62458(6) 0.76054(4) 0.0321(3) Uani 1 1 d . . . . .
H14A H 0.163700 0.585860 0.742829 0.048 Uiso 1 1 calc R U . . .
H14B H 0.077820 0.629177 0.765042 0.048 Uiso 1 1 calc R U . . .
H14C H 0.199456 0.621316 0.790046 0.048 Uiso 1 1 calc R U . . .
C13 C 0.17561(11) 0.74400(6) 0.76232(4) 0.0279(2) Uani 1 1 d . . . . .
H13A H 0.220197 0.741043 0.791907 0.042 Uiso 1 1 calc R U . . .
H13B H 0.098742 0.748621 0.766656 0.042 Uiso 1 1 calc R U . . .
H13C H 0.198499 0.781226 0.745860 0.042 Uiso 1 1 calc R U . . .
C35 C 0.13905(8) 0.61864(5) 0.54643(3) 0.01644(17) Uani 1 1 d . . . . .
C36 C 0.17685(9) 0.60458(5) 0.50228(3) 0.01891(18) Uani 1 1 d . . . . .
C37 C 0.16972(9) 0.53786(5) 0.49609(4) 0.02104(19) Uani 1 1 d . . . . .
C38 C 0.12674(9) 0.50908(5) 0.53533(4) 0.0215(2) Uani 1 1 d . . . . .
C39 C 0.11031(10) 0.44558(5) 0.54508(5) 0.0278(2) Uani 1 1 d . . . . .
H39 H 0.125582 0.412851 0.524640 0.033 Uiso 1 1 calc R U . . .
C40 C 0.07071(11) 0.43059(6) 0.58572(5) 0.0318(3) Uani 1 1 d . . . . .
H40 H 0.058504 0.387108 0.592875 0.038 Uiso 1 1 calc R U . . .
C41 C 0.04890(11) 0.47807(6) 0.61580(4) 0.0297(2) Uani 1 1 d . . . . .
H41 H 0.022625 0.466568 0.643363 0.036 Uiso 1 1 calc R U . . .
C42 C 0.06491(10) 0.54263(5) 0.60629(4) 0.0239(2) Uani 1 1 d . . . . .
H42 H 0.049570 0.575085 0.626929 0.029 Uiso 1 1 calc R U . . .
C43 C 0.10418(9) 0.55812(5) 0.56548(4) 0.01925(18) Uani 1 1 d . . . . .
C44 C 0.19821(11) 0.50965(6) 0.45720(4) 0.0289(2) Uani 1 1 d . . . . .
H44 H 0.194282 0.464582 0.453252 0.035 Uiso 1 1 calc R U . . .
C45 C 0.23286(12) 0.54896(7) 0.42390(4) 0.0335(3) Uani 1 1 d . . . . .
H45 H 0.254559 0.530308 0.397324 0.040 Uiso 1 1 calc R U . . .
C46 C 0.23607(11) 0.61491(7) 0.42906(4) 0.0312(3) Uani 1 1 d . . . . .
H46 H 0.257641 0.640829 0.405508 0.037 Uiso 1 1 calc R U . . .
C47 C 0.20803(10) 0.64384(6) 0.46841(4) 0.0241(2) Uani 1 1 d . . . . .
H47 H 0.210227 0.689010 0.471890 0.029 Uiso 1 1 calc R U . . .
F19B F 0.29531(13) 0.67287(12) 0.13723(6) 0.0666(6) Uani 0.815(4) 1 d D . P A 2
F21B F 0.45177(18) 0.71041(11) 0.15142(5) 0.0690(6) Uani 0.815(4) 1 d D . P A 2
F1A F 0.6550(17) 0.9145(4) 0.2813(9) 0.083(5) Uani 0.358(3) 1 d D . P B 1
F2A F 0.6172(16) 0.9691(6) 0.3364(3) 0.065(3) Uani 0.358(3) 1 d D . P B 1
F3A F 0.5027(9) 0.9588(7) 0.2778(7) 0.077(4) Uani 0.358(3) 1 d D . P B 1
F4 F 0.32724(8) 0.88699(4) 0.42651(3) 0.03903(19) Uani 1 1 d . . . . .
F5 F 0.21606(6) 0.83595(5) 0.37816(3) 0.03837(19) Uani 1 1 d . . . . .
F6 F 0.31262(8) 0.78472(4) 0.43089(3) 0.0435(2) Uani 1 1 d . . . . .
F7A F 0.6559(3) 0.44119(13) 0.35816(12) 0.0522(7) Uani 0.695(9) 1 d D . P C 1
F8A F 0.48859(15) 0.43434(9) 0.36945(13) 0.0456(7) Uani 0.695(9) 1 d D . P C 1
F9A F 0.6156(3) 0.41969(7) 0.42401(7) 0.0466(7) Uani 0.695(9) 1 d D . P C 1
F10 F 0.69398(9) 0.66450(6) 0.50912(3) 0.0525(3) Uani 1 1 d . . . . .
F11 F 0.52068(9) 0.67480(6) 0.50416(3) 0.0548(3) Uani 1 1 d . . . . .
F12 F 0.59649(9) 0.58753(5) 0.52868(3) 0.0458(2) Uani 1 1 d . . . . .
F13 F 0.78205(10) 0.57273(9) 0.20613(5) 0.0939(6) Uani 1 1 d . . . . .
F14 F 0.94088(10) 0.61460(5) 0.21428(4) 0.0606(3) Uani 1 1 d . . . . .
F15 F 0.90771(10) 0.53606(5) 0.25494(4) 0.0591(3) Uani 1 1 d . . . . .
F16 F 1.05634(7) 0.72123(5) 0.36768(4) 0.0521(3) Uani 1 1 d . . . . .
F17 F 0.92993(7) 0.77177(5) 0.39637(3) 0.0422(2) Uani 1 1 d . . . . .
F18 F 0.98371(7) 0.80455(4) 0.33477(3) 0.03884(19) Uani 1 1 d . . . . .
F19A F 0.3304(10) 0.6986(5) 0.1418(3) 0.077(2) Uani 0.185(4) 1 d D . P A 1
F20A F 0.3482(8) 0.6087(4) 0.13108(17) 0.0645(19) Uani 0.185(4) 1 d D . P A 1
F21A F 0.4867(5) 0.6677(6) 0.1463(2) 0.0630(19) Uani 0.185(4) 1 d D . P A 1
F22 F 0.15364(7) 0.52165(5) 0.24361(3) 0.0453(2) Uani 1 1 d . . . . .
F23 F 0.15161(7) 0.58153(5) 0.30253(3) 0.0436(2) Uani 1 1 d . . . . .
F24 F 0.25695(7) 0.50046(4) 0.30538(3) 0.0424(2) Uani 1 1 d . . . . .
C48 C 0.52403(8) 0.75384(5) 0.33590(3) 0.01808(18) Uani 1 1 d . . . . .
C49 C 0.44067(8) 0.76438(5) 0.36301(4) 0.01895(18) Uani 1 1 d . . . . .
H49 H 0.408494 0.728594 0.375865 0.023 Uiso 1 1 calc R U . . .
C50 C 0.40352(9) 0.82540(5) 0.37169(4) 0.02019(19) Uani 1 1 d . . . . .
C51 C 0.44585(9) 0.87898(5) 0.35249(4) 0.0236(2) Uani 1 1 d . . . . .
H51 H 0.420299 0.920676 0.358223 0.028 Uiso 1 1 calc R U . . .
C52 C 0.52647(9) 0.86976(5) 0.32470(4) 0.0236(2) Uani 1 1 d . . . . .
C53 C 0.56506(9) 0.80859(5) 0.31669(4) 0.02124(19) Uani 1 1 d . . . . .
H53 H 0.620776 0.803902 0.297666 0.025 Uiso 1 1 calc R U . . .
C54 C 0.57330(12) 0.92683(6) 0.30333(6) 0.0362(3) Uani 1 1 d D . . . .
C55 C 0.31570(10) 0.83319(6) 0.40152(4) 0.0253(2) Uani 1 1 d . . . . .
C56 C 0.57146(8) 0.63377(5) 0.36935(3) 0.01784(18) Uani 1 1 d . . . . .
C57 C 0.58073(8) 0.65321(5) 0.41469(4) 0.01942(18) Uani 1 1 d . . . . .
H57 H 0.581142 0.697615 0.421480 0.023 Uiso 1 1 calc R U . . .
C58 C 0.58941(9) 0.60908(6) 0.45029(4) 0.02122(19) Uani 1 1 d . . . . .
C59 C 0.58973(9) 0.54379(6) 0.44232(4) 0.0230(2) Uani 1 1 d . . . . .
H59 H 0.593700 0.513887 0.466515 0.028 Uiso 1 1 calc R U . . .
C60 C 0.58399(9) 0.52373(5) 0.39742(4) 0.02144(19) Uani 1 1 d . . . . .
C61 C 0.57636(8) 0.56740(5) 0.36218(4) 0.02002(19) Uani 1 1 d . . . . .
H61 H 0.574374 0.551965 0.332041 0.024 Uiso 1 1 calc R U . . .
C62 C 0.58338(10) 0.45414(6) 0.38609(5) 0.0290(2) Uani 1 1 d D . . . .
C63 C 0.59954(11) 0.63363(7) 0.49778(4) 0.0289(2) Uani 1 1 d . . . . .
C64 C 0.68650(9) 0.67986(5) 0.31119(4) 0.01983(19) Uani 1 1 d . . . . .
C65 C 0.76850(9) 0.71547(5) 0.33684(4) 0.02103(19) Uani 1 1 d . . . . .
H65 H 0.748799 0.743723 0.359469 0.025 Uiso 1 1 calc R U . . .
C66 C 0.87763(9) 0.71081(5) 0.33028(4) 0.0225(2) Uani 1 1 d . . . . .
C67 C 0.90984(10) 0.66990(6) 0.29751(4) 0.0261(2) Uani 1 1 d . . . . .
H67 H 0.984309 0.666338 0.293011 0.031 Uiso 1 1 calc R U . . .
C68 C 0.83017(10) 0.63454(6) 0.27168(4) 0.0262(2) Uani 1 1 d . . . . .
C69 C 0.72073(9) 0.63913(6) 0.27837(4) 0.0232(2) Uani 1 1 d . . . . .
H69 H 0.668139 0.614005 0.260200 0.028 Uiso 1 1 calc R U . . .
C70 C 0.86353(12) 0.58975(7) 0.23658(5) 0.0374(3) Uani 1 1 d . . . . .
C71 C 0.96138(10) 0.75156(6) 0.35742(4) 0.0276(2) Uani 1 1 d . . . . .
C72 C 0.47021(8) 0.65258(5) 0.28584(3) 0.01830(18) Uani 1 1 d . . . . .
C73 C 0.38371(8) 0.61463(5) 0.29649(3) 0.01901(18) Uani 1 1 d . . . . .
H73 H 0.378047 0.605778 0.327437 0.023 Uiso 1 1 calc R U . . .
C74 C 0.30551(9) 0.58933(5) 0.26336(4) 0.02077(19) Uani 1 1 d . . . . .
C75 C 0.30926(10) 0.60199(6) 0.21788(4) 0.0243(2) Uani 1 1 d . . . . .
H75 H 0.257059 0.584178 0.195157 0.029 Uiso 1 1 calc R U . . .
C76 C 0.39177(10) 0.64152(6) 0.20664(4) 0.0254(2) Uani 1 1 d . . . . .
C77 C 0.47034(10) 0.66642(6) 0.23961(4) 0.0230(2) Uani 1 1 d . . . . .
H77 H 0.525497 0.693485 0.230632 0.028 Uiso 1 1 calc R U . . .
C78 C 0.39472(13) 0.65703(8) 0.15761(4) 0.0361(3) Uani 1 1 d D . . . .
C79 C 0.21726(10) 0.54826(6) 0.27807(4) 0.0275(2) Uani 1 1 d . . . . .
B1 B 0.56260(9) 0.68124(6) 0.32517(4) 0.0180(2) Uani 1 1 d . . . . .
F3B F 0.6591(11) 0.9489(8) 0.3262(6) 0.073(3) Uani 0.367(3) 1 d D . P B 2
F2B F 0.5026(7) 0.9752(4) 0.2960(6) 0.057(3) Uani 0.367(3) 1 d D . P B 2
F20B F 0.4330(3) 0.61225(10) 0.13493(5) 0.0993(10) Uani 0.815(4) 1 d D . P A 2
F1B F 0.597(2) 0.9135(4) 0.2620(4) 0.078(4) Uani 0.367(3) 1 d D . P B 2
F7B F 0.6730(4) 0.4277(3) 0.3760(4) 0.0528(19) Uani 0.305(9) 1 d D . P C 2
F8B F 0.5476(9) 0.41285(18) 0.4158(3) 0.066(3) Uani 0.305(9) 1 d D . P C 2
F9B F 0.5121(8) 0.4367(2) 0.3464(4) 0.073(3) Uani 0.305(9) 1 d D . P C 2
F28 F 0.539(2) 0.9288(15) 0.2588(6) 0.102(9) Uani 0.275(3) 1 d . . P B 3
F29 F 0.6800(7) 0.9232(9) 0.3035(10) 0.072(6) Uani 0.275(3) 1 d . . P B 3
F30 F 0.550(3) 0.9807(4) 0.3206(11) 0.099(5) Uani 0.275(3) 1 d . . P B 3
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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 P1 O2 104.84(4) . . ?
O3 P1 N2 96.24(4) . . ?
O2 P1 N2 105.81(4) . . ?
O1 P1 O3 115.71(5) . . ?
O1 P1 O2 112.19(5) . . ?
O1 P1 N2 119.99(5) . . ?
C26 O3 P1 110.56(6) . . ?
C1 O2 P1 124.50(6) . . ?
C21 N2 P1 108.29(6) . . ?
C16 N2 P1 126.20(7) . . ?
C16 N2 C21 123.78(8) . . ?
C15 N1 C2 114.82(8) . . ?
C35 N1 C15 122.99(8) . . ?
C35 N1 C2 121.54(8) . . ?
C21 C26 O3 112.49(8) . . ?
C25 C26 O3 124.70(9) . . ?
C25 C26 C21 122.78(10) . . ?
C26 C21 N2 110.58(9) . . ?
C22 C21 N2 127.96(9) . . ?
C22 C21 C26 121.45(9) . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.20(9) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 C24 118.51(10) . . ?
C22 C23 C31 121.43(9) . . ?
C24 C23 C31 120.06(9) . . ?
C23 C24 H24 117.8 . . ?
C25 C24 C23 124.33(10) . . ?
C25 C24 H24 117.8 . . ?
C26 C25 C24 114.32(9) . . ?
C26 C25 C27 121.69(10) . . ?
C24 C25 C27 123.95(10) . . ?
C25 C27 C28 109.99(10) . . ?
C30 C27 C25 111.27(11) . . ?
C30 C27 C28 107.67(12) . . ?
C29 C27 C25 109.92(10) . . ?
C29 C27 C28 108.70(12) . . ?
C29 C27 C30 109.22(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C31 C32 109.54(9) . . ?
C23 C31 C34 108.88(10) . . ?
C23 C31 C33 112.25(9) . . ?
C32 C31 C34 109.63(10) . . ?
C33 C31 C32 108.48(10) . . ?
C33 C31 C34 108.02(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C15 C16 N2 119.47(9) . . ?
C15 C16 C17 118.52(9) . . ?
C17 C16 N2 122.01(9) . . ?
C16 C15 N1 118.69(8) . . ?
C20 C15 N1 119.74(9) . . ?
C20 C15 C16 121.43(9) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 C15 119.39(9) . . ?
C19 C20 H20 120.3 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.85(9) . . ?
C18 C19 H19 120.1 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.68(9) . . ?
C17 C18 H18 119.7 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.10(9) . . ?
C18 C17 H17 120.0 . . ?
C3 C2 N1 117.24(9) . . ?
C1 C2 N1 120.20(9) . . ?
C1 C2 C3 122.54(9) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.31(9) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 117.40(9) . . ?
C3 C4 C11 122.46(9) . . ?
C5 C4 C11 120.12(9) . . ?
C4 C5 H5 117.6 . . ?
C6 C5 C4 124.77(9) . . ?
C6 C5 H5 117.6 . . ?
C5 C6 C1 116.01(9) . . ?
C5 C6 C7 121.37(9) . . ?
C1 C6 C7 122.57(9) . . ?
O2 C1 C6 120.30(9) . . ?
C2 C1 O2 119.75(9) . . ?
C2 C1 C6 119.88(9) . . ?
C6 C7 C8 109.04(10) . . ?
C6 C7 C9 111.68(10) . . ?
C8 C7 C9 107.37(10) . . ?
C10 C7 C6 110.32(10) . . ?
C10 C7 C8 110.60(11) . . ?
C10 C7 C9 107.79(11) . . ?
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 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 . . ?
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 . . ?
C4 C11 C12 111.97(9) . . ?
C4 C11 C14 108.90(9) . . ?
C4 C11 C13 109.21(9) . . ?
C12 C11 C14 108.59(10) . . ?
C12 C11 C13 108.35(10) . . ?
C13 C11 C14 109.81(10) . . ?
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 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 . . ?
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 . . ?
N1 C35 C36 125.83(9) . . ?
N1 C35 C43 125.96(9) . . ?
C43 C35 C36 108.15(9) . . ?
C37 C36 C35 106.96(9) . . ?
C47 C36 C35 132.34(10) . . ?
C47 C36 C37 120.55(10) . . ?
C36 C37 C38 108.93(9) . . ?
C44 C37 C36 120.89(11) . . ?
C44 C37 C38 130.15(11) . . ?
C39 C38 C37 129.65(11) . . ?
C39 C38 C43 121.26(11) . . ?
C43 C38 C37 109.07(9) . . ?
C38 C39 H39 120.8 . . ?
C38 C39 C40 118.37(11) . . ?
C40 C39 H39 120.8 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.09(11) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.14(12) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.9 . . ?
C41 C42 C43 118.15(11) . . ?
C43 C42 H42 120.9 . . ?
C38 C43 C35 106.77(9) . . ?
C42 C43 C35 133.01(10) . . ?
C42 C43 C38 119.99(10) . . ?
C37 C44 H44 120.8 . . ?
C37 C44 C45 118.41(11) . . ?
C45 C44 H44 120.8 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 120.94(11) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.03(12) . . ?
C47 C46 H46 119.5 . . ?
C36 C47 C46 118.10(11) . . ?
C36 C47 H47 120.9 . . ?
C46 C47 H47 120.9 . . ?
C49 C48 B1 120.75(9) . . ?
C53 C48 C49 115.81(10) . . ?
C53 C48 B1 123.29(9) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 C48 122.28(10) . . ?
C50 C49 H49 118.9 . . ?
C49 C50 C55 119.44(10) . . ?
C51 C50 C49 120.85(10) . . ?
C51 C50 C55 119.70(10) . . ?
C50 C51 H51 121.0 . . ?
C52 C51 C50 118.00(10) . . ?
C52 C51 H51 121.0 . . ?
C51 C52 C53 121.07(10) . . ?
C51 C52 C54 119.11(11) . . ?
C53 C52 C54 119.82(11) . . ?
C48 C53 H53 119.0 . . ?
C52 C53 C48 121.95(10) . . ?
C52 C53 H53 119.0 . . ?
F1A C54 F2A 103.0(6) . . ?
F1A C54 C52 115.0(4) . . ?
F2A C54 C52 110.2(3) . . ?
F3A C54 F1A 108.9(7) . . ?
F3A C54 F2A 105.5(5) . . ?
F3A C54 C52 113.4(4) . . ?
F3B C54 C52 113.6(3) . . ?
F3B C54 F2B 107.3(5) . . ?
F3B C54 F1B 107.8(5) . . ?
F2B C54 C52 113.0(4) . . ?
F1B C54 C52 111.5(4) . . ?
F1B C54 F2B 103.0(6) . . ?
F28 C54 C52 110.6(6) . . ?
F29 C54 C52 113.0(6) . . ?
F29 C54 F28 101.4(8) . . ?
F30 C54 C52 114.3(4) . . ?
F30 C54 F28 108.1(8) . . ?
F30 C54 F29 108.7(9) . . ?
F4 C55 C50 112.60(11) . . ?
F5 C55 F4 106.13(10) . . ?
F5 C55 F6 105.73(11) . . ?
F5 C55 C50 112.76(9) . . ?
F6 C55 F4 106.34(10) . . ?
F6 C55 C50 112.73(10) . . ?
C57 C56 C61 115.64(10) . . ?
C57 C56 B1 125.86(9) . . ?
C61 C56 B1 118.40(9) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 C56 121.83(10) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 C63 118.61(11) . . ?
C59 C58 C57 121.46(10) . . ?
C59 C58 C63 119.92(10) . . ?
C58 C59 H59 121.3 . . ?
C58 C59 C60 117.38(10) . . ?
C60 C59 H59 121.3 . . ?
C59 C60 C62 120.53(10) . . ?
C61 C60 C59 121.18(10) . . ?
C61 C60 C62 118.27(11) . . ?
C56 C61 H61 118.8 . . ?
C60 C61 C56 122.41(10) . . ?
C60 C61 H61 118.8 . . ?
F7A C62 F9A 105.21(15) . . ?
F7A C62 C60 110.87(16) . . ?
F8A C62 F7A 110.5(2) . . ?
F8A C62 F9A 107.94(15) . . ?
F8A C62 C60 112.34(13) . . ?
F9A C62 C60 109.73(12) . . ?
F7B C62 C60 119.0(3) . . ?
F7B C62 F8B 103.7(3) . . ?
F7B C62 F9B 98.9(4) . . ?
F8B C62 C60 117.9(2) . . ?
F8B C62 F9B 99.1(4) . . ?
F9B C62 C60 114.9(2) . . ?
F10 C63 C58 111.74(10) . . ?
F11 C63 F10 106.46(12) . . ?
F11 C63 F12 106.49(11) . . ?
F11 C63 C58 112.39(10) . . ?
F12 C63 F10 105.88(11) . . ?
F12 C63 C58 113.37(11) . . ?
C65 C64 B1 119.19(9) . . ?
C69 C64 C65 116.13(10) . . ?
C69 C64 B1 124.21(10) . . ?
C64 C65 H65 118.9 . . ?
C66 C65 C64 122.27(10) . . ?
C66 C65 H65 118.9 . . ?
C65 C66 C67 120.62(11) . . ?
C65 C66 C71 120.14(11) . . ?
C67 C66 C71 119.21(10) . . ?
C66 C67 H67 121.0 . . ?
C68 C67 C66 118.05(10) . . ?
C68 C67 H67 121.0 . . ?
C67 C68 C69 121.28(11) . . ?
C67 C68 C70 118.76(11) . . ?
C69 C68 C70 119.95(12) . . ?
C64 C69 H69 119.2 . . ?
C68 C69 C64 121.65(11) . . ?
C68 C69 H69 119.2 . . ?
F13 C70 F14 107.30(15) . . ?
F13 C70 F15 107.01(15) . . ?
F13 C70 C68 113.22(12) . . ?
F14 C70 C68 112.34(12) . . ?
F15 C70 F14 104.39(12) . . ?
F15 C70 C68 112.02(13) . . ?
F16 C71 F17 107.19(11) . . ?
F16 C71 F18 106.01(10) . . ?
F16 C71 C66 112.44(11) . . ?
F17 C71 F18 105.94(11) . . ?
F17 C71 C66 112.99(10) . . ?
F18 C71 C66 111.78(10) . . ?
C73 C72 C77 115.67(10) . . ?
C73 C72 B1 121.91(9) . . ?
C77 C72 B1 122.38(9) . . ?
C72 C73 H73 118.8 . . ?
C74 C73 C72 122.45(10) . . ?
C74 C73 H73 118.8 . . ?
C73 C74 C79 118.50(10) . . ?
C75 C74 C73 120.80(10) . . ?
C75 C74 C79 120.69(10) . . ?
C74 C75 H75 121.1 . . ?
C74 C75 C76 117.75(10) . . ?
C76 C75 H75 121.1 . . ?
C75 C76 C77 121.52(10) . . ?
C75 C76 C78 118.19(11) . . ?
C77 C76 C78 120.29(12) . . ?
C72 C77 H77 119.1 . . ?
C76 C77 C72 121.72(11) . . ?
C76 C77 H77 119.1 . . ?
F19B C78 F21B 101.53(16) . . ?
F19B C78 C76 111.09(14) . . ?
F21B C78 C76 112.95(12) . . ?
F19A C78 F20A 95.6(7) . . ?
F19A C78 F21A 109.8(6) . . ?
F19A C78 C76 115.5(4) . . ?
F20A C78 C76 110.0(3) . . ?
F21A C78 F20A 108.0(5) . . ?
F21A C78 C76 115.9(3) . . ?
F20B C78 F19B 108.7(2) . . ?
F20B C78 F21B 107.44(19) . . ?
F20B C78 C76 114.25(13) . . ?
F22 C79 F23 107.03(10) . . ?
F22 C79 F24 106.88(11) . . ?
F22 C79 C74 113.34(10) . . ?
F23 C79 C74 111.85(11) . . ?
F24 C79 F23 104.87(11) . . ?
F24 C79 C74 112.32(10) . . ?
C48 B1 C56 113.42(8) . . ?
C48 B1 C64 111.80(9) . . ?
C48 B1 C72 106.49(8) . . ?
C56 B1 C72 108.69(8) . . ?
C64 B1 C56 102.86(8) . . ?
C64 B1 C72 113.71(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O3 1.5942(8) . ?
P1 O2 1.6019(8) . ?
P1 O1 1.4525(8) . ?
P1 N2 1.6686(9) . ?
O3 C26 1.4079(13) . ?
O2 C1 1.3978(12) . ?
N2 C21 1.4237(12) . ?
N2 C16 1.4091(12) . ?
N1 C15 1.4456(13) . ?
N1 C2 1.4533(12) . ?
N1 C35 1.3205(13) . ?
C26 C21 1.3884(13) . ?
C26 C25 1.3882(14) . ?
C21 C22 1.3845(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.3949(14) . ?
C23 C24 1.4096(15) . ?
C23 C31 1.5301(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.4007(16) . ?
C25 C27 1.5338(15) . ?
C27 C28 1.542(2) . ?
C27 C30 1.5305(19) . ?
C27 C29 1.5305(18) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.5357(16) . ?
C31 C34 1.5393(16) . ?
C31 C33 1.5306(17) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C16 C15 1.3944(13) . ?
C16 C17 1.3964(13) . ?
C15 C20 1.3900(14) . ?
C20 H20 0.9500 . ?
C20 C19 1.3839(15) . ?
C19 H19 0.9500 . ?
C19 C18 1.3903(15) . ?
C18 H18 0.9500 . ?
C18 C17 1.3866(14) . ?
C17 H17 0.9500 . ?
C2 C3 1.3909(14) . ?
C2 C1 1.3899(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.3882(14) . ?
C4 C5 1.4021(15) . ?
C4 C11 1.5288(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.3997(15) . ?
C6 C1 1.4075(14) . ?
C6 C7 1.5374(15) . ?
C7 C8 1.5383(18) . ?
C7 C10 1.5360(19) . ?
C7 C9 1.5397(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.5293(17) . ?
C11 C14 1.5352(16) . ?
C11 C13 1.5325(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C35 C36 1.4777(14) . ?
C35 C43 1.4730(14) . ?
C36 C37 1.4083(15) . ?
C36 C47 1.3912(16) . ?
C37 C38 1.4707(16) . ?
C37 C44 1.3829(16) . ?
C38 C39 1.3794(16) . ?
C38 C43 1.4128(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.3983(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.4009(16) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.3992(16) . ?
C47 H47 0.9500 . ?
F19B C78 1.342(2) . ?
F21B C78 1.345(2) . ?
F1A C54 1.298(7) . ?
F2A C54 1.382(7) . ?
F3A C54 1.272(7) . ?
F4 C55 1.3459(14) . ?
F5 C55 1.3375(14) . ?
F6 C55 1.3416(15) . ?
F7A C62 1.324(3) . ?
F8A C62 1.282(2) . ?
F9A C62 1.355(2) . ?
F10 C63 1.3399(17) . ?
F11 C63 1.3321(16) . ?
F12 C63 1.3354(15) . ?
F13 C70 1.3163(19) . ?
F14 C70 1.3358(17) . ?
F15 C70 1.335(2) . ?
F16 C71 1.3357(15) . ?
F17 C71 1.3360(16) . ?
F18 C71 1.3431(15) . ?
F19A C78 1.230(8) . ?
F20A C78 1.364(6) . ?
F21A C78 1.246(6) . ?
F22 C79 1.3327(14) . ?
F23 C79 1.3492(15) . ?
F24 C79 1.3414(15) . ?
C48 C49 1.4036(14) . ?
C48 C53 1.4025(15) . ?
C48 B1 1.6345(16) . ?
C49 H49 0.9500 . ?
C49 C50 1.3912(15) . ?
C50 C51 1.3893(16) . ?
C50 C55 1.4951(16) . ?
C51 H51 0.9500 . ?
C51 C52 1.3862(17) . ?
C52 C53 1.3961(16) . ?
C52 C54 1.5018(17) . ?
C53 H53 0.9500 . ?
C54 F3B 1.273(6) . ?
C54 F2B 1.337(6) . ?
C54 F1B 1.328(8) . ?
C54 F28 1.339(13) . ?
C54 F29 1.320(11) . ?
C54 F30 1.285(7) . ?
C56 C57 1.3995(15) . ?
C56 C61 1.4064(15) . ?
C56 B1 1.6392(16) . ?
C57 H57 0.9500 . ?
C57 C58 1.3982(15) . ?
C58 C59 1.3856(16) . ?
C58 C63 1.4933(16) . ?
C59 H59 0.9500 . ?
C59 C60 1.3929(17) . ?
C60 C61 1.3845(15) . ?
C60 C62 1.4932(16) . ?
C61 H61 0.9500 . ?
C62 F7B 1.307(5) . ?
C62 F8B 1.349(4) . ?
C62 F9B 1.429(5) . ?
C64 C65 1.4035(15) . ?
C64 C69 1.4005(15) . ?
C64 B1 1.6375(16) . ?
C65 H65 0.9500 . ?
C65 C66 1.3910(15) . ?
C66 C67 1.3921(17) . ?
C66 C71 1.4966(17) . ?
C67 H67 0.9500 . ?
C67 C68 1.3846(18) . ?
C68 C69 1.3957(16) . ?
C68 C70 1.4984(18) . ?
C69 H69 0.9500 . ?
C72 C73 1.3998(15) . ?
C72 C77 1.4053(15) . ?
C72 B1 1.6421(16) . ?
C73 H73 0.9500 . ?
C73 C74 1.3951(15) . ?
C74 C75 1.3848(16) . ?
C74 C79 1.4966(17) . ?
C75 H75 0.9500 . ?
C75 C76 1.3863(18) . ?
C76 C77 1.3918(17) . ?
C76 C78 1.4989(17) . ?
C77 H77 0.9500 . ?
C78 F20B 1.279(2) . ?
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 O3 C26 C21 5.10(11) . . . . ?
P1 O3 C26 C25 -176.90(9) . . . . ?
P1 O2 C1 C2 -44.10(13) . . . . ?
P1 O2 C1 C6 139.15(9) . . . . ?
P1 N2 C21 C26 -11.82(10) . . . . ?
P1 N2 C21 C22 166.81(9) . . . . ?
P1 N2 C16 C15 -41.77(13) . . . . ?
P1 N2 C16 C17 137.76(9) . . . . ?
O3 P1 O2 C1 -122.29(8) . . . . ?
O3 P1 N2 C21 13.14(7) . . . . ?
O3 P1 N2 C16 -152.28(8) . . . . ?
O3 C26 C21 N2 4.62(12) . . . . ?
O3 C26 C21 C22 -174.11(9) . . . . ?
O3 C26 C25 C24 176.12(10) . . . . ?
O3 C26 C25 C27 -6.12(17) . . . . ?
O2 P1 O3 C26 97.54(7) . . . . ?
O2 P1 N2 C21 -94.24(7) . . . . ?
O2 P1 N2 C16 100.33(9) . . . . ?
O1 P1 O3 C26 -138.32(7) . . . . ?
O1 P1 O2 C1 111.35(8) . . . . ?
O1 P1 N2 C21 137.68(7) . . . . ?
O1 P1 N2 C16 -27.74(10) . . . . ?
N2 P1 O3 C26 -10.67(7) . . . . ?
N2 P1 O2 C1 -21.23(9) . . . . ?
N2 C21 C22 C23 177.75(9) . . . . ?
N2 C16 C15 N1 -3.00(13) . . . . ?
N2 C16 C15 C20 -178.69(9) . . . . ?
N2 C16 C17 C18 178.27(9) . . . . ?
N1 C15 C20 C19 -175.85(9) . . . . ?
N1 C2 C3 C4 -175.21(9) . . . . ?
N1 C2 C1 O2 -2.11(14) . . . . ?
N1 C2 C1 C6 174.65(9) . . . . ?
N1 C35 C36 C37 174.77(10) . . . . ?
N1 C35 C36 C47 -9.78(19) . . . . ?
N1 C35 C43 C38 -173.80(10) . . . . ?
N1 C35 C43 C42 0.46(19) . . . . ?
C26 C21 C22 C23 -3.76(15) . . . . ?
C26 C25 C27 C28 -53.67(15) . . . . ?
C26 C25 C27 C30 -172.90(12) . . . . ?
C26 C25 C27 C29 65.98(15) . . . . ?
C21 N2 C16 C15 154.94(9) . . . . ?
C21 N2 C16 C17 -25.53(14) . . . . ?
C21 C26 C25 C24 -6.08(16) . . . . ?
C21 C26 C25 C27 171.68(10) . . . . ?
C21 C22 C23 C24 -1.29(15) . . . . ?
C21 C22 C23 C31 179.20(9) . . . . ?
C22 C23 C24 C25 2.77(17) . . . . ?
C22 C23 C31 C32 123.70(11) . . . . ?
C22 C23 C31 C34 -116.42(11) . . . . ?
C22 C23 C31 C33 3.13(15) . . . . ?
C23 C24 C25 C26 0.84(16) . . . . ?
C23 C24 C25 C27 -176.86(11) . . . . ?
C24 C23 C31 C32 -55.81(13) . . . . ?
C24 C23 C31 C34 64.07(13) . . . . ?
C24 C23 C31 C33 -176.38(11) . . . . ?
C24 C25 C27 C28 123.87(13) . . . . ?
C24 C25 C27 C30 4.64(18) . . . . ?
C24 C25 C27 C29 -116.48(13) . . . . ?
C25 C26 C21 N2 -173.42(10) . . . . ?
C25 C26 C21 C22 7.85(16) . . . . ?
C31 C23 C24 C25 -177.70(10) . . . . ?
C16 N2 C21 C26 154.04(9) . . . . ?
C16 N2 C21 C22 -27.34(15) . . . . ?
C16 C15 C20 C19 -0.20(15) . . . . ?
C15 N1 C2 C3 -73.95(11) . . . . ?
C15 N1 C2 C1 107.62(10) . . . . ?
C15 N1 C35 C36 -15.22(15) . . . . ?
C15 N1 C35 C43 161.68(9) . . . . ?
C15 C16 C17 C18 -2.20(14) . . . . ?
C15 C20 C19 C18 -0.95(15) . . . . ?
C20 C19 C18 C17 0.50(16) . . . . ?
C19 C18 C17 C16 1.10(15) . . . . ?
C17 C16 C15 N1 177.46(8) . . . . ?
C17 C16 C15 C20 1.76(14) . . . . ?
C2 N1 C15 C16 -64.19(11) . . . . ?
C2 N1 C15 C20 111.58(10) . . . . ?
C2 N1 C35 C36 174.52(9) . . . . ?
C2 N1 C35 C43 -8.58(15) . . . . ?
C2 C3 C4 C5 -0.70(15) . . . . ?
C2 C3 C4 C11 177.36(9) . . . . ?
C3 C2 C1 O2 179.54(9) . . . . ?
C3 C2 C1 C6 -3.69(15) . . . . ?
C3 C4 C5 C6 -1.27(16) . . . . ?
C3 C4 C11 C12 2.40(15) . . . . ?
C3 C4 C11 C14 -117.70(12) . . . . ?
C3 C4 C11 C13 122.39(11) . . . . ?
C4 C5 C6 C1 0.79(16) . . . . ?
C4 C5 C6 C7 178.51(10) . . . . ?
C5 C4 C11 C12 -179.60(10) . . . . ?
C5 C4 C11 C14 60.31(13) . . . . ?
C5 C4 C11 C13 -59.60(13) . . . . ?
C5 C6 C1 O2 178.40(9) . . . . ?
C5 C6 C1 C2 1.65(15) . . . . ?
C5 C6 C7 C8 -116.11(12) . . . . ?
C5 C6 C7 C10 122.24(12) . . . . ?
C5 C6 C7 C9 2.39(16) . . . . ?
C1 C2 C3 C4 3.18(15) . . . . ?
C1 C6 C7 C8 61.46(14) . . . . ?
C1 C6 C7 C10 -60.19(15) . . . . ?
C1 C6 C7 C9 179.96(11) . . . . ?
C7 C6 C1 O2 0.70(15) . . . . ?
C7 C6 C1 C2 -176.05(10) . . . . ?
C11 C4 C5 C6 -179.37(10) . . . . ?
C35 N1 C15 C16 124.95(10) . . . . ?
C35 N1 C15 C20 -59.28(13) . . . . ?
C35 N1 C2 C3 97.05(11) . . . . ?
C35 N1 C2 C1 -81.38(12) . . . . ?
C35 C36 C37 C38 0.65(12) . . . . ?
C35 C36 C37 C44 179.06(10) . . . . ?
C35 C36 C47 C46 -177.45(12) . . . . ?
C36 C35 C43 C38 3.55(11) . . . . ?
C36 C35 C43 C42 177.81(12) . . . . ?
C36 C37 C38 C39 -176.91(12) . . . . ?
C36 C37 C38 C43 1.61(12) . . . . ?
C36 C37 C44 C45 -0.85(18) . . . . ?
C37 C36 C47 C46 -2.51(17) . . . . ?
C37 C38 C39 C40 178.29(11) . . . . ?
C37 C38 C43 C35 -3.16(12) . . . . ?
C37 C38 C43 C42 -178.31(10) . . . . ?
C37 C44 C45 C46 -1.6(2) . . . . ?
C38 C37 C44 C45 177.19(12) . . . . ?
C38 C39 C40 C41 -0.39(19) . . . . ?
C39 C38 C43 C35 175.51(10) . . . . ?
C39 C38 C43 C42 0.35(17) . . . . ?
C39 C40 C41 C42 0.6(2) . . . . ?
C40 C41 C42 C43 -0.28(19) . . . . ?
C41 C42 C43 C35 -173.83(12) . . . . ?
C41 C42 C43 C38 -0.17(17) . . . . ?
C43 C35 C36 C37 -2.58(11) . . . . ?
C43 C35 C36 C47 172.87(12) . . . . ?
C43 C38 C39 C40 -0.07(17) . . . . ?
C44 C37 C38 C39 4.9(2) . . . . ?
C44 C37 C38 C43 -176.61(12) . . . . ?
C44 C45 C46 C47 2.1(2) . . . . ?
C45 C46 C47 C36 0.0(2) . . . . ?
C47 C36 C37 C38 -175.45(10) . . . . ?
C47 C36 C37 C44 2.97(17) . . . . ?
C48 C49 C50 C51 1.98(16) . . . . ?
C48 C49 C50 C55 -178.98(10) . . . . ?
C49 C48 C53 C52 1.01(16) . . . . ?
C49 C48 B1 C56 -41.70(13) . . . . ?
C49 C48 B1 C64 -157.45(9) . . . . ?
C49 C48 B1 C72 77.80(11) . . . . ?
C49 C50 C51 C52 -0.38(16) . . . . ?
C49 C50 C55 F4 145.88(10) . . . . ?
C49 C50 C55 F5 -94.06(13) . . . . ?
C49 C50 C55 F6 25.57(15) . . . . ?
C50 C51 C52 C53 -0.81(17) . . . . ?
C50 C51 C52 C54 179.73(11) . . . . ?
C51 C50 C55 F4 -35.07(15) . . . . ?
C51 C50 C55 F5 84.99(14) . . . . ?
C51 C50 C55 F6 -155.38(11) . . . . ?
C51 C52 C53 C48 0.48(17) . . . . ?
C51 C52 C54 F1A 173.9(15) . . . . ?
C51 C52 C54 F2A 58.1(10) . . . . ?
C51 C52 C54 F3A -59.9(13) . . . . ?
C51 C52 C54 F3B 93.5(13) . . . . ?
C51 C52 C54 F2B -29.1(9) . . . . ?
C51 C52 C54 F1B -144.5(12) . . . . ?
C51 C52 C54 F28 -107.9(19) . . . . ?
C51 C52 C54 F29 139.2(15) . . . . ?
C51 C52 C54 F30 14(2) . . . . ?
C53 C48 C49 C50 -2.23(15) . . . . ?
C53 C48 B1 C56 142.85(10) . . . . ?
C53 C48 B1 C64 27.10(14) . . . . ?
C53 C48 B1 C72 -97.65(11) . . . . ?
C53 C52 C54 F1A -5.5(15) . . . . ?
C53 C52 C54 F2A -121.4(10) . . . . ?
C53 C52 C54 F3A 120.7(13) . . . . ?
C53 C52 C54 F3B -86.0(13) . . . . ?
C53 C52 C54 F2B 151.5(9) . . . . ?
C53 C52 C54 F1B 36.0(12) . . . . ?
C53 C52 C54 F28 72.6(19) . . . . ?
C53 C52 C54 F29 -40.3(15) . . . . ?
C53 C52 C54 F30 -165(2) . . . . ?
C54 C52 C53 C48 179.93(11) . . . . ?
C55 C50 C51 C52 -179.42(10) . . . . ?
C56 C57 C58 C59 0.29(16) . . . . ?
C56 C57 C58 C63 179.72(10) . . . . ?
C57 C56 C61 C60 3.33(15) . . . . ?
C57 C56 B1 C48 -19.72(14) . . . . ?
C57 C56 B1 C64 101.21(11) . . . . ?
C57 C56 B1 C72 -137.96(10) . . . . ?
C57 C58 C59 C60 1.68(16) . . . . ?
C57 C58 C63 F10 -66.65(14) . . . . ?
C57 C58 C63 F11 52.97(16) . . . . ?
C57 C58 C63 F12 173.80(11) . . . . ?
C58 C59 C60 C61 -1.09(16) . . . . ?
C58 C59 C60 C62 -179.70(10) . . . . ?
C59 C58 C63 F10 112.79(13) . . . . ?
C59 C58 C63 F11 -127.59(13) . . . . ?
C59 C58 C63 F12 -6.76(16) . . . . ?
C59 C60 C61 C56 -1.50(17) . . . . ?
C59 C60 C62 F7A -130.7(2) . . . . ?
C59 C60 C62 F8A 105.1(2) . . . . ?
C59 C60 C62 F9A -14.9(2) . . . . ?
C59 C60 C62 F7B -102.2(6) . . . . ?
C59 C60 C62 F8B 24.6(6) . . . . ?
C59 C60 C62 F9B 141.0(7) . . . . ?
C61 C56 C57 C58 -2.73(15) . . . . ?
C61 C56 B1 C48 164.03(9) . . . . ?
C61 C56 B1 C64 -75.04(11) . . . . ?
C61 C56 B1 C72 45.79(12) . . . . ?
C61 C60 C62 F7A 50.6(2) . . . . ?
C61 C60 C62 F8A -73.5(2) . . . . ?
C61 C60 C62 F9A 166.4(2) . . . . ?
C61 C60 C62 F7B 79.1(6) . . . . ?
C61 C60 C62 F8B -154.0(6) . . . . ?
C61 C60 C62 F9B -37.7(7) . . . . ?
C62 C60 C61 C56 177.14(10) . . . . ?
C63 C58 C59 C60 -177.75(10) . . . . ?
C64 C65 C66 C67 -0.09(17) . . . . ?
C64 C65 C66 C71 177.83(10) . . . . ?
C65 C64 C69 C68 -0.10(17) . . . . ?
C65 C64 B1 C48 45.20(13) . . . . ?
C65 C64 B1 C56 -76.83(11) . . . . ?
C65 C64 B1 C72 165.83(9) . . . . ?
C65 C66 C67 C68 0.38(17) . . . . ?
C65 C66 C71 F16 144.41(12) . . . . ?
C65 C66 C71 F17 22.91(16) . . . . ?
C65 C66 C71 F18 -96.49(13) . . . . ?
C66 C67 C68 C69 -0.53(18) . . . . ?
C66 C67 C68 C70 -179.38(12) . . . . ?
C67 C66 C71 F16 -37.64(16) . . . . ?
C67 C66 C71 F17 -159.14(11) . . . . ?
C67 C66 C71 F18 81.46(14) . . . . ?
C67 C68 C69 C64 0.41(19) . . . . ?
C67 C68 C70 F13 -161.99(15) . . . . ?
C67 C68 C70 F14 -40.25(19) . . . . ?
C67 C68 C70 F15 76.88(16) . . . . ?
C69 C64 C65 C66 -0.05(16) . . . . ?
C69 C64 B1 C48 -142.99(11) . . . . ?
C69 C64 B1 C56 94.98(12) . . . . ?
C69 C64 B1 C72 -22.36(15) . . . . ?
C69 C68 C70 F13 19.2(2) . . . . ?
C69 C68 C70 F14 140.90(14) . . . . ?
C69 C68 C70 F15 -101.98(15) . . . . ?
C70 C68 C69 C64 179.24(12) . . . . ?
C71 C66 C67 C68 -177.56(11) . . . . ?
C72 C73 C74 C75 -1.26(17) . . . . ?
C72 C73 C74 C79 178.85(10) . . . . ?
C73 C72 C77 C76 -2.63(16) . . . . ?
C73 C72 B1 C48 -95.78(11) . . . . ?
C73 C72 B1 C56 26.75(13) . . . . ?
C73 C72 B1 C64 140.65(10) . . . . ?
C73 C74 C75 C76 -1.27(17) . . . . ?
C73 C74 C79 F22 -173.77(11) . . . . ?
C73 C74 C79 F23 65.11(14) . . . . ?
C73 C74 C79 F24 -52.50(15) . . . . ?
C74 C75 C76 C77 1.77(18) . . . . ?
C74 C75 C76 C78 -178.30(11) . . . . ?
C75 C74 C79 F22 6.33(17) . . . . ?
C75 C74 C79 F23 -114.78(12) . . . . ?
C75 C74 C79 F24 127.60(12) . . . . ?
C75 C76 C77 C72 0.24(18) . . . . ?
C75 C76 C78 F19B 45.7(2) . . . . ?
C75 C76 C78 F21B 159.05(17) . . . . ?
C75 C76 C78 F19A 79.1(8) . . . . ?
C75 C76 C78 F20A -27.6(5) . . . . ?
C75 C76 C78 F21A -150.4(6) . . . . ?
C75 C76 C78 F20B -77.7(2) . . . . ?
C77 C72 C73 C74 3.14(15) . . . . ?
C77 C72 B1 C48 81.77(12) . . . . ?
C77 C72 B1 C56 -155.70(10) . . . . ?
C77 C72 B1 C64 -41.80(14) . . . . ?
C77 C76 C78 F19B -134.34(17) . . . . ?
C77 C76 C78 F21B -21.0(2) . . . . ?
C77 C76 C78 F19A -100.9(8) . . . . ?
C77 C76 C78 F20A 152.3(5) . . . . ?
C77 C76 C78 F21A 29.5(6) . . . . ?
C77 C76 C78 F20B 102.2(2) . . . . ?
C78 C76 C77 C72 -179.70(12) . . . . ?
C79 C74 C75 C76 178.62(11) . . . . ?
B1 C48 C49 C50 -178.00(10) . . . . ?
B1 C48 C53 C52 176.66(10) . . . . ?
B1 C56 C57 C58 -179.07(10) . . . . ?
B1 C56 C61 C60 179.96(10) . . . . ?
B1 C64 C65 C66 172.41(10) . . . . ?
B1 C64 C69 C68 -172.14(11) . . . . ?
B1 C72 C73 C74 -179.16(10) . . . . ?
B1 C72 C77 C76 179.68(10) . . . . ?
