#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:17:43 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133143.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_7133143
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         '2(C39 H52 N2 O3 P), 2(C32 H12 B F24), C7 H8'
_chemical_formula_sum            'C149 H136 B2 F48 N4 O6 P2'
_chemical_formula_weight         3074.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-16
_audit_creation_method
;FinalCif V113 by Daniel Kratzert, Freiburg 2023,
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                115.857(3)
_cell_angle_beta                 102.316(2)
_cell_angle_gamma                98.273(2)
_cell_formula_units_Z            1
_cell_length_a                   13.6399(13)
_cell_length_b                   16.8477(13)
_cell_length_c                   19.2953(16)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.559
_cell_measurement_theta_min      2.171
_cell_volume                     3754.1(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection
'Bruker BIS V6.2.15/2021-03-15 && APEX4 2022.1-1'
_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 0.996
_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  0.0373
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            150191
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.591
_diffrn_reflns_theta_min         2.074
_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    0.143
_exptl_absorpt_correction_T_max  0.8135
_exptl_absorpt_correction_T_min  0.7879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1324 before and 0.0454 after correction.
The Ratio of minimum to maximum transmission is 0.9685.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       plate
_exptl_crystal_F_000             1578
_exptl_crystal_recrystallization_method 'Crystallized from toluene.'
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         25097
_refine_ls_number_restraints     464
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0531
_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)+(0.0631P)²+2.5423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19942
_reflns_number_total             25097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02202e2.cif
_cod_data_source_block           mo_1870_sk_0m
_cod_depositor_comments
'Adding full bibliography for 7133142--7133149.cif.'
_cod_database_code               7133143
_shelx_shelxl_version_number     2018/3
_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
 C72-C73
 1.51 with sigma of 0.02
 C73-C74 = C73-C78 = C75-C76
 1.39 with sigma of 0.02
 C74-C75 = C76-C77 = C77-C78
 1.38 with sigma of 0.02
 C73-C75
 2.42 with sigma of 0.04
 C74-C76
 2.39 with sigma of 0.04
 C73-C77
 2.41 with sigma of 0.04
 C75-C77 = C76-C78
 2.4 with sigma of 0.04
 C72-C74 = C72-C78
 2.52 with sigma of 0.04
 F13A-F15A \\sim F13B-F15B
 with sigma of 0.04
 F15A-C62A \\sim F15B-C62B
 with sigma of 0.02
 F7A-C54 \\sim F7B-C54
 with sigma of 0.02
 C60-F15A \\sim C60-F15B
 with sigma of 0.04
 F14A-F15A \\sim F14B-F15B
 with sigma of 0.04
 F9A-C54 \\sim F9B-C54
 with sigma of 0.02
 F8A-C54 \\sim F8B-C54
 with sigma of 0.02
 F8C-C54 \\sim F8A-C54
 with sigma of 0.02
 F7C-C54 \\sim F7A-C54
 with sigma of 0.02
 F9C-C54 \\sim F9A-C54
 with sigma of 0.02
 F7A-F8A \\sim F7B-F8B
 with sigma of 0.02
 F8A-F9A \\sim F8B-F9B
 with sigma of 0.02
 F9A-F7A \\sim F9B-F7B
 with sigma of 0.02
 F7A-F8A \\sim F7C-F8C
 with sigma of 0.02
 F8A-F9A \\sim F8C-F9C
 with sigma of 0.02
 F9A-F7A \\sim F9C-F7C
 with sigma of 0.02
 F7C-F8C \\sim F7B-F8B
 with sigma of 0.02
 F8C-F9C \\sim F8B-F9B
 with sigma of 0.02
 F9C-F7C \\sim F9B-F7B
 with sigma of 0.02
 C73-C74 \\sim C74-C75 \\sim C75-C76 \\sim C76-C77 \\sim C77-C78 \\sim C78-C73
 with sigma of 0.02
 C73-C77 \\sim C73-C75 \\sim C78-C76 \\sim C74-C78 \\sim C75-C77 \\sim C74-C76
 with sigma of 0.04
 C72-C78 \\sim C72-C74
 with sigma of 0.04
 C63-F17A \\sim C63-F17B
 with sigma of 0.02
 F16A-C63 \\sim F16B-C63
 with sigma of 0.02
 F18A-C63 \\sim F18B-C63
 with sigma of 0.02
 F13A-C62A \\sim F13B-C62B
 with sigma of 0.02
 C60-C62A \\sim C60-C62B
 with sigma of 0.02
 F13A-C60 \\sim F13B-C60
 with sigma of 0.04
 F14A-C62A \\sim F14B-C62B
 with sigma of 0.02
 F14A-F13A \\sim F14B-F13B
 with sigma of 0.04
 F14A-C60 \\sim F14B-C60
 with sigma of 0.04
 F2A-C46 \\sim F1B-C46
 with sigma of 0.02
 F3A-C46 \\sim F2B-C46
 with sigma of 0.02
 F1A-C46 \\sim F3B-C46
 with sigma of 0.02
 F11A-F12 \\sim F11B-F12
 with sigma of 0.04
 F11A-C50 \\sim F11B-C50
 with sigma of 0.04
 F10A-F12 \\sim F10B-F12
 with sigma of 0.04
 F11A-C55A \\sim F11B-C55B
 with sigma of 0.02
 F10A-C55A \\sim F10B-C55B
 with sigma of 0.02
 F10A-F11A \\sim F10B-F11B
 with sigma of 0.04
 F10A-C50 \\sim F10B-C50
 with sigma of 0.04
 F12-C55A \\sim F12-C55B
 with sigma of 0.02
 C50-C55A \\sim C50-C55B
 with sigma of 0.02
 F21A-C68 \\sim F21B-C68
 with sigma of 0.04
 F19-F21A \\sim F19-F21B
 with sigma of 0.04
 F20A-C68 \\sim F20B-C68
 with sigma of 0.04
 F20A-C70A \\sim F20B-C70B
 with sigma of 0.02
 F19-F20A \\sim F19-F20B
 with sigma of 0.04
 F21A-C70A \\sim F21B-C70B
 with sigma of 0.02
 F20A-F21A \\sim F20B-F21B
 with sigma of 0.04
 F19-C70A \\sim F19-C70B
 with sigma of 0.02
 C68-C70A \\sim C68-C70B
 with sigma of 0.02
3. Restrained planarity
 C72, C73, C74, C75, C76, C77, C78
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C55A \\sim C55B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C70A \\sim C70B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
5. Rigid body (RIGU) restrains
 F10A, F11A, F12, C55A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 F7A, F8A, F9A, C54
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 F7C, F8C, F9C, C54
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 F7B, F8B, F9B, C54
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 C72, C73, C74, C75, C76, C77, C78
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4B, F5B, F6B, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F4C, F5C, F6C, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F4A, F5A, F6A, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1B, F2B, F3B, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1A, F2A, F3A, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1C, F2C, F3C, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F16A, F17A, F18A, C63
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 F16B, F17B, F18B, C63
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 F13B, F14B, F15B, C62B
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.001
 F10B, F11B, C55B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F10A, F11A, C55A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F20B, F21B, C70B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F20A, F21A, C70A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(F4A)+Sof(F5A)+Sof(F6A)]+1*[Sof(F4C)+Sof(F5C)+Sof(F6C)]+1*[Sof(F4B)+
 Sof(F5B)+Sof(F6B)]=1 with esd of 0.00001
 1*[Sof(F7A)+Sof(F8A)+Sof(F9A)]+1*[Sof(F7C)+Sof(F8C)+Sof(F9C)]+1*[Sof(F7B)+
 Sof(F8B)+Sof(F9B)]=1 with esd of 0.00001
 1*[Sof(F1A)+Sof(F2A)+Sof(F3A)]+1*[Sof(F1B)+Sof(F2B)+Sof(F3B)]+1*[Sof(F1C)+
 Sof(F2C)+Sof(F3C)]=1 with esd of 0.00001
 Sof(F16B)=Sof(F17B)=Sof(F18B)=1-FVAR(1)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=FVAR(1)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=Sof(C62B)=1-FVAR(2)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(C62A)=FVAR(2)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=FVAR(3)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(4)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(5)
 Sof(F4C)=Sof(F5C)=Sof(F6C)=FVAR(6)
 Sof(F4B)=Sof(F5B)=Sof(F6B)=FVAR(7)
 Sof(F7C)=Sof(F8C)=Sof(F9C)=FVAR(8)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=FVAR(9)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=FVAR(10)
 Sof(F1C)=Sof(F2C)=Sof(F3C)=FVAR(11)
 Fixed Sof: F10A(0.5) F10B(0.5) F11A(0.5) F11B(0.5) F20A(0.5) F20B(0.5)
 F21A(0.5) F21B(0.5) C55A(0.5) C55B(0.5) C70A(0.5) C70B(0.5) C72(0.5) H72A(0.5)
 H72B(0.5) H72C(0.5) C73(0.5) C74(0.5) H74(0.5) C75(0.5) H75(0.5) C76(0.5)
 H76(0.5) C77(0.5) H77(0.5) C78(0.5) H78(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C21(H21), C22(H22), C23(H23), C24(H24), C29(H29), C31(H31),
 C41(H41), C43(H43), C45(H45), C49(H49), C51(H51), C53(H53), C57(H57), C59(H59),
  C61(H61), C65(H65), C67(H67), C69(H69), C74(H74), C75(H75), C76(H76),
 C77(H77), C78(H78)
7.c 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), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C72(H72A,H72B,H72C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_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   0.943
_shelx_estimated_absorpt_t_max   0.988
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.97087(2) -0.60726(2) -0.41377(2) 0.01300(6) Uani 1 1 d . . . . .
O1 O -0.95984(7) -0.55312(6) -0.45453(5) 0.01767(16) Uani 1 1 d . . . . .
O2 O -0.86114(7) -0.60762(6) -0.36419(5) 0.01554(15) Uani 1 1 d . . . . .
O3 O -1.03001(7) -0.71292(6) -0.47116(5) 0.01563(15) Uani 1 1 d . . . . .
N1 N -0.87645(7) -0.42755(6) -0.27446(6) 0.01284(16) Uani 1 1 d . . . . .
N2 N -1.04290(8) -0.58624(7) -0.35098(6) 0.01571(18) Uani 1 1 d . . . . .
C1 C -0.81747(9) -0.56170(8) -0.28023(7) 0.01358(19) Uani 1 1 d . . . . .
C2 C -0.76331(9) -0.60423(8) -0.24226(7) 0.0158(2) Uani 1 1 d . . . . .
C3 C -0.71821(10) -0.55229(8) -0.15827(7) 0.0185(2) Uani 1 1 d . . . . .
H3 H -0.679796 -0.578936 -0.131278 0.022 Uiso 1 1 calc R U . . .
C4 C -0.72558(10) -0.46378(8) -0.11106(7) 0.0170(2) Uani 1 1 d . . . . .
C5 C -0.78020(9) -0.42428(8) -0.15086(7) 0.0154(2) Uani 1 1 d . . . . .
H5 H -0.787744 -0.364603 -0.121099 0.018 Uiso 1 1 calc R U . . .
C6 C -0.82366(9) -0.47294(8) -0.23463(7) 0.01346(19) Uani 1 1 d . . . . .
C7 C -0.67151(11) -0.41164(9) -0.01941(8) 0.0216(2) Uani 1 1 d . . . . .
C8 C -0.68784(17) -0.47423(12) 0.01796(9) 0.0374(4) Uani 1 1 d . . . . .
H8A H -0.762626 -0.498322 0.006492 0.056 Uiso 1 1 calc R U . . .
H8B H -0.654114 -0.439218 0.076693 0.056 Uiso 1 1 calc R U . . .
H8C H -0.657243 -0.525191 -0.005402 0.056 Uiso 1 1 calc R U . . .
C9 C -0.71386(16) -0.32989(12) 0.02260(9) 0.0370(4) Uani 1 1 d . . . . .
H9A H -0.682379 -0.301500 0.081407 0.056 Uiso 1 1 calc R U . . .
H9B H -0.789702 -0.350879 0.008611 0.056 Uiso 1 1 calc R U . . .
H9C H -0.696615 -0.284933 0.004676 0.056 Uiso 1 1 calc R U . . .
C10 C -0.55475(14) -0.37749(15) -0.00454(10) 0.0415(4) Uani 1 1 d . . . . .
H10A H -0.527470 -0.429794 -0.031207 0.062 Uiso 1 1 calc R U . . .
H10B H -0.518221 -0.345119 0.053819 0.062 Uiso 1 1 calc R U . . .
H10C H -0.543876 -0.335699 -0.026709 0.062 Uiso 1 1 calc R U . . .
C11 C -0.75877(10) -0.70406(8) -0.28849(8) 0.0196(2) Uani 1 1 d . . . . .
C12 C -0.72110(14) -0.72308(10) -0.36246(9) 0.0291(3) Uani 1 1 d . . . . .
H12A H -0.652353 -0.681051 -0.345041 0.044 Uiso 1 1 calc R U . . .
H12B H -0.770603 -0.713901 -0.401442 0.044 Uiso 1 1 calc R U . . .
H12C H -0.716325 -0.786403 -0.388042 0.044 Uiso 1 1 calc R U . . .
C13 C -0.86886(12) -0.76632(10) -0.31479(11) 0.0325(3) Uani 1 1 d . . . . .
H13A H -0.917295 -0.754434 -0.352285 0.049 Uiso 1 1 calc R U . . .
H13B H -0.891602 -0.753542 -0.267014 0.049 Uiso 1 1 calc R U . . .
H13C H -0.867777 -0.830599 -0.341810 0.049 Uiso 1 1 calc R U . . .
C14 C -0.68363(13) -0.72872(10) -0.23420(9) 0.0282(3) Uani 1 1 d . . . . .
H14A H -0.708222 -0.722932 -0.188499 0.042 Uiso 1 1 calc R U . . .
H14B H -0.613846 -0.687053 -0.213766 0.042 Uiso 1 1 calc R U . . .
H14C H -0.680923 -0.791892 -0.265752 0.042 Uiso 1 1 calc R U . . .
C15 C -0.82981(9) -0.39140(7) -0.31028(7) 0.01402(19) Uani 1 1 d . . . . .
C16 C -0.72127(9) -0.39236(8) -0.31224(8) 0.0170(2) Uani 1 1 d . . . . .
H16A H -0.716970 -0.455568 -0.344460 0.020 Uiso 1 1 calc R U . . .
H16B H -0.672217 -0.365122 -0.256819 0.020 Uiso 1 1 calc R U . . .
C17 C -0.69750(10) -0.33392(9) -0.35257(8) 0.0196(2) Uani 1 1 d . . . . .
H17A H -0.667364 -0.268395 -0.311851 0.024 Uiso 1 1 calc R U . . .
H17B H -0.648792 -0.354803 -0.383743 0.024 Uiso 1 1 calc R U . . .
C18 C -0.80503(10) -0.34999(9) -0.40865(8) 0.0194(2) Uani 1 1 d . . . . .
H18A H -0.825741 -0.410027 -0.458435 0.023 Uiso 1 1 calc R U . . .
H18B H -0.805933 -0.301065 -0.423939 0.023 Uiso 1 1 calc R U . . .
C19 C -0.87698(10) -0.34764(8) -0.35670(7) 0.0168(2) Uani 1 1 d . . . . .
H19A H -0.875986 -0.284006 -0.320052 0.020 Uiso 1 1 calc R U . . .
H19B H -0.949575 -0.383085 -0.390920 0.020 Uiso 1 1 calc R U . . .
C20 C -0.97940(9) -0.42034(8) -0.26847(7) 0.01474(19) Uani 1 1 d . . . . .
C21 C -0.99369(10) -0.33472(8) -0.22368(7) 0.0176(2) Uani 1 1 d . . . . .
H21 H -0.937249 -0.281138 -0.198883 0.021 Uiso 1 1 calc R U . . .
C22 C -1.09151(10) -0.32841(9) -0.21560(8) 0.0220(2) Uani 1 1 d . . . . .
H22 H -1.102419 -0.270443 -0.184785 0.026 Uiso 1 1 calc R U . . .
C23 C -1.17317(10) -0.40746(9) -0.25292(9) 0.0232(2) Uani 1 1 d . . . . .
H23 H -1.239941 -0.402960 -0.247232 0.028 Uiso 1 1 calc R U . . .
C24 C -1.15925(10) -0.49313(9) -0.29847(8) 0.0205(2) Uani 1 1 d . . . . .
H24 H -1.216363 -0.546346 -0.324370 0.025 Uiso 1 1 calc R U . . .
C25 C -1.06102(9) -0.50051(8) -0.30592(7) 0.0156(2) Uani 1 1 d . . . . .
C26 C -1.10116(10) -0.67216(8) -0.36463(7) 0.0172(2) Uani 1 1 d . . . . .
C27 C -1.09459(9) -0.74345(8) -0.43446(7) 0.0161(2) Uani 1 1 d . . . . .
C28 C -1.14691(10) -0.83431(8) -0.46469(8) 0.0190(2) Uani 1 1 d . . . . .
C29 C -1.20224(12) -0.84961(9) -0.41625(9) 0.0255(3) Uani 1 1 d . . . . .
H29 H -1.238936 -0.910800 -0.433830 0.031 Uiso 1 1 calc R U . . .
C30 C -1.20687(13) -0.78045(10) -0.34359(9) 0.0268(3) Uani 1 1 d . . . . .
C31 C -1.15493(11) -0.68966(9) -0.31741(8) 0.0227(2) Uani 1 1 d . . . . .
H31 H -1.156564 -0.641211 -0.268381 0.027 Uiso 1 1 calc R U . . .
C32 C -1.26482(16) -0.80363(12) -0.29168(10) 0.0384(4) Uani 1 1 d . . . . .
C33 C -1.3173(2) -0.72931(19) -0.25084(16) 0.0614(7) Uani 1 1 d . . . . .
H33A H -1.359608 -0.717795 -0.291591 0.092 Uiso 1 1 calc R U . . .
H33B H -1.263923 -0.672817 -0.209820 0.092 Uiso 1 1 calc R U . . .
H33C H -1.362096 -0.749712 -0.224935 0.092 Uiso 1 1 calc R U . . .
C34 C -1.3518(3) -0.8924(2) -0.34353(17) 0.1028(16) Uani 1 1 d . . . . .
H34A H -1.321416 -0.944452 -0.361235 0.154 Uiso 1 1 calc R U . . .
H34B H -1.393331 -0.891186 -0.391039 0.154 Uiso 1 1 calc R U . . .
H34C H -1.396515 -0.898706 -0.311641 0.154 Uiso 1 1 calc R U . . .
C35 C -1.1883(3) -0.8101(3) -0.2273(2) 0.0906(12) Uani 1 1 d . . . . .
H35A H -1.135887 -0.751044 -0.192471 0.136 Uiso 1 1 calc R U . . .
H35B H -1.154039 -0.857519 -0.252720 0.136 Uiso 1 1 calc R U . . .
H35C H -1.224955 -0.826013 -0.194725 0.136 Uiso 1 1 calc R U . . .
C36 C -1.14567(11) -0.91052(8) -0.54529(8) 0.0209(2) Uani 1 1 d . . . . .
C37 C -1.18825(12) -0.88930(9) -0.61425(8) 0.0236(2) Uani 1 1 d . . . . .
H37A H -1.141888 -0.833125 -0.605032 0.035 Uiso 1 1 calc R U . . .
H37B H -1.258122 -0.881009 -0.615357 0.035 Uiso 1 1 calc R U . . .
H37C H -1.191805 -0.940302 -0.666155 0.035 Uiso 1 1 calc R U . . .
C38 C -1.03356(12) -0.91812(10) -0.54010(9) 0.0270(3) Uani 1 1 d . . . . .
H38A H -1.005713 -0.928990 -0.494783 0.041 Uiso 1 1 calc R U . . .
H38B H -0.989961 -0.861038 -0.531515 0.041 Uiso 1 1 calc R U . . .
H38C H -1.033583 -0.969183 -0.590702 0.041 Uiso 1 1 calc R U . . .
C39 C -1.21473(14) -1.00320(9) -0.56598(10) 0.0318(3) Uani 1 1 d . . . . .
H39A H -1.286256 -0.998989 -0.568820 0.048 Uiso 1 1 calc R U . . .
H39B H -1.187976 -1.019336 -0.523916 0.048 Uiso 1 1 calc R U . . .
H39C H -1.214027 -1.050418 -0.618392 0.048 Uiso 1 1 calc R U . . .
F1A F -0.5451(10) -0.1606(7) -0.4927(8) 0.077(3) Uani 0.240(3) 1 d D . P A 1
F1B F -0.5717(6) -0.1514(3) -0.4661(4) 0.0547(13) Uani 0.585(3) 1 d D . P A 2
F1C F -0.598(2) -0.1681(13) -0.4584(13) 0.068(5) Uani 0.175(3) 1 d . . P A 3
F2A F -0.6641(9) -0.2486(10) -0.4833(7) 0.061(3) Uani 0.240(3) 1 d D . P A 1
F2B F -0.6728(3) -0.2853(4) -0.5094(3) 0.0621(14) Uani 0.585(3) 1 d D . P A 2
F2C F -0.6507(11) -0.2977(10) -0.5441(10) 0.082(4) Uani 0.175(3) 1 d . . P A 3
F3A F -0.6049(11) -0.3003(9) -0.5804(6) 0.053(3) Uani 0.240(3) 1 d D . P A 1
F3B F -0.5719(5) -0.2679(4) -0.5744(2) 0.0630(16) Uani 0.585(3) 1 d D . P A 2
F3C F -0.5247(12) -0.2142(15) -0.5491(10) 0.080(4) Uani 0.175(3) 1 d . . P A 3
F4A F -0.3939(7) -0.4904(6) -0.5592(3) 0.061(2) Uani 0.420(3) 1 d . . P B 1
F4B F -0.3142(13) -0.4368(11) -0.5475(5) 0.084(4) Uani 0.229(3) 1 d . . P B 2
F4C F -0.2651(5) -0.4058(5) -0.5158(5) 0.0539(16) Uani 0.351(3) 1 d . . P B 3
F5A F -0.2431(5) -0.4070(5) -0.4809(5) 0.0705(16) Uani 0.420(3) 1 d . . P B 1
F5B F -0.2110(6) -0.3934(6) -0.4321(5) 0.062(2) Uani 0.229(3) 1 d . . P B 2
F5C F -0.4099(7) -0.5023(6) -0.5498(5) 0.0488(17) Uani 0.351(3) 1 d . . P B 3
F6A F -0.3353(6) -0.4862(4) -0.4445(4) 0.0455(11) Uani 0.420(3) 1 d . . P B 1
F6B F -0.3457(13) -0.4938(9) -0.4706(9) 0.082(4) Uani 0.229(3) 1 d . . P B 2
F6C F -0.2917(8) -0.4623(7) -0.4411(5) 0.082(3) Uani 0.351(3) 1 d . . P B 3
F7A F -0.5744(3) 0.0578(3) -0.2649(2) 0.0420(6) Uani 0.446(3) 1 d D . P C 1
F7B F -0.5514(4) 0.0493(4) -0.2769(3) 0.0447(9) Uani 0.308(3) 1 d D . P C 2
F7C F -0.6067(4) 0.0661(3) -0.2445(4) 0.0458(7) Uani 0.246(3) 1 d D . P C 3
F8A F -0.4332(3) 0.1356(5) -0.1661(3) 0.0443(7) Uani 0.446(3) 1 d D . P C 1
F8B F -0.4645(4) 0.1484(3) -0.1559(4) 0.0544(9) Uani 0.308(3) 1 d D . P C 2
F8C F -0.4458(5) 0.1332(8) -0.1826(5) 0.0437(10) Uani 0.246(3) 1 d D . P C 3
F9A F -0.5851(4) 0.1360(3) -0.1454(3) 0.0505(6) Uani 0.446(3) 1 d D . P C 1
F9B F -0.6344(4) 0.0983(4) -0.1924(4) 0.0501(8) Uani 0.308(3) 1 d D . P C 2
F9C F -0.5460(5) 0.1512(4) -0.1126(4) 0.0419(8) Uani 0.246(3) 1 d D . P C 3
F10A F -0.7128(3) -0.0701(2) -0.0609(2) 0.0410(5) Uani 0.5 1 d D . P D 1
F10B F -0.6808(2) -0.0728(2) -0.03454(16) 0.0424(7) Uani 0.5 1 d D . P E 2
F11A F -0.6111(3) -0.1453(3) -0.0338(2) 0.0438(6) Uani 0.5 1 d D . P D 1
F11B F -0.6097(3) -0.1818(3) -0.0525(2) 0.0568(11) Uani 0.5 1 d D . P E 2
F12 F -0.73591(9) -0.20486(8) -0.14657(7) 0.0466(3) Uani 1 1 d D . . . .
F13A F -0.1061(7) 0.1784(3) 0.0062(3) 0.0876(19) Uani 0.466(8) 1 d D . P F 1
F13B F -0.1627(3) 0.17547(19) -0.00163(19) 0.0449(8) Uani 0.534(8) 1 d D . P F 2
F14A F -0.0994(5) 0.0925(5) 0.0610(3) 0.0587(15) Uani 0.466(8) 1 d D . P F 1
F14B F -0.0749(5) 0.1184(3) 0.0584(3) 0.0485(10) Uani 0.534(8) 1 d D . P F 2
F15A F 0.0342(2) 0.1413(5) 0.0386(3) 0.093(3) Uani 0.466(8) 1 d D . P F 1
F15B F -0.0003(3) 0.1912(2) 0.0089(2) 0.0754(17) Uani 0.534(8) 1 d D . P F 2
F16A F 0.05298(19) -0.01364(13) -0.24850(15) 0.0713(6) Uani 0.764(3) 1 d D . P G
1
F16B F 0.1019(4) -0.0325(5) -0.1995(4) 0.0633(12) Uani 0.236(3) 1 d D . P G 2
F17A F 0.0831(2) -0.1104(2) -0.21224(17) 0.0884(8) Uani 0.764(3) 1 d D . P G 1
F17B F 0.0120(5) -0.1641(4) -0.2661(4) 0.0545(10) Uani 0.236(3) 1 d D . P G 2
F18A F -0.03606(16) -0.1507(2) -0.31979(13) 0.0886(8) Uani 0.764(3) 1 d D . P G
1
F18B F -0.0260(5) -0.0790(6) -0.3107(4) 0.0650(12) Uani 0.236(3) 1 d D . P G 2
F19 F -0.22186(11) -0.14198(8) 0.06894(6) 0.0500(3) Uani 1 1 d D . . . .
F20A F -0.3031(4) -0.2651(5) 0.0611(4) 0.0414(9) Uani 0.5 1 d D . P H 1
F20B F -0.2761(6) -0.2728(6) 0.0604(4) 0.091(3) Uani 0.5 1 d D . P I 2
F21A F -0.1580(5) -0.2615(6) 0.0387(5) 0.062(2) Uani 0.5 1 d D . P H 1
F21B F -0.1361(5) -0.2343(6) 0.0380(5) 0.0690(19) Uani 0.5 1 d D . P I 2
F22 F -0.56449(8) -0.50592(7) -0.28227(8) 0.0439(3) Uani 1 1 d . . . . .
F23 F -0.47937(10) -0.53728(7) -0.19512(7) 0.0436(3) Uani 1 1 d . . . . .
F24 F -0.42216(10) -0.54075(7) -0.29129(8) 0.0478(3) Uani 1 1 d . . . . .
C40 C -0.39473(9) -0.23383(8) -0.31679(7) 0.0171(2) Uani 1 1 d . . . . .
C41 C -0.35218(11) -0.30529(9) -0.35754(8) 0.0213(2) Uani 1 1 d . . . . .
H41 H -0.302686 -0.321197 -0.326657 0.026 Uiso 1 1 calc R U . . .
C42 C -0.38021(13) -0.35358(10) -0.44175(9) 0.0272(3) Uani 1 1 d . . . . .
C43 C -0.45127(13) -0.33290(11) -0.48961(8) 0.0285(3) Uani 1 1 d . . . . .
H43 H -0.469878 -0.365557 -0.547021 0.034 Uiso 1 1 calc R U . . .
C44 C -0.49422(12) -0.26294(10) -0.45083(8) 0.0251(3) Uani 1 1 d . . . . .
C45 C -0.46691(10) -0.21475(9) -0.36649(8) 0.0208(2) Uani 1 1 d . . . . .
H45 H -0.498505 -0.167370 -0.342076 0.025 Uiso 1 1 calc R U . . .
C46 C -0.57492(15) -0.24091(14) -0.50025(10) 0.0371(3) Uani 1 1 d D . . . .
C47 C -0.33333(18) -0.42991(14) -0.48186(11) 0.0425(4) Uani 1 1 d . . . . .
C48 C -0.44198(9) -0.12010(8) -0.18615(7) 0.0172(2) Uani 1 1 d . . . . .
C49 C -0.51081(10) -0.14700(9) -0.15090(7) 0.0187(2) Uani 1 1 d . . . . .
H49 H -0.506946 -0.198312 -0.142778 0.022 Uiso 1 1 calc R U . . .
C50 C -0.58476(10) -0.10064(9) -0.12743(8) 0.0221(2) Uani 1 1 d D . . . .
C51 C -0.59459(12) -0.02610(10) -0.13870(10) 0.0278(3) Uani 1 1 d . . . . .
H51 H -0.645907 0.004602 -0.123551 0.033 Uiso 1 1 calc R U . . .
C52 C -0.52661(12) 0.00224(9) -0.17301(10) 0.0280(3) Uani 1 1 d . . . . .
C53 C -0.45171(11) -0.04301(9) -0.19536(9) 0.0228(2) Uani 1 1 d . . . . .
H53 H -0.405594 -0.021085 -0.217585 0.027 Uiso 1 1 calc R U . . .
C54 C -0.53446(15) 0.08208(11) -0.18703(13) 0.0392(3) Uani 1 1 d D . . . .
C55A C -0.6599(5) -0.1308(5) -0.0918(4) 0.0258(4) Uani 0.5 1 d D U P D 1
C55B C -0.6533(5) -0.1370(5) -0.0906(5) 0.0288(7) Uani 0.5 1 d D U P E 2
C56 C -0.24180(10) -0.10369(9) -0.18419(8) 0.0204(2) Uani 1 1 d . . . . .
C57 C -0.16857(10) -0.12088(9) -0.22656(8) 0.0222(2) Uani 1 1 d . . . . .
H57 H -0.187489 -0.174706 -0.277529 0.027 Uiso 1 1 calc R U . . .
C58 C -0.06939(12) -0.06176(11) -0.19639(9) 0.0301(3) Uani 1 1 d . . . . .
C59 C -0.03853(13) 0.01874(14) -0.12290(11) 0.0442(5) Uani 1 1 d . . . . .
H59 H 0.029030 0.059424 -0.102600 0.053 Uiso 1 1 calc R U . . .
C60 C -0.10951(14) 0.03768(14) -0.08029(11) 0.0459(5) Uani 1 1 d D . . . .
C61 C -0.20891(12) -0.02226(11) -0.11026(9) 0.0319(3) Uani 1 1 d . . . . .
H61 H -0.255711 -0.007248 -0.079436 0.038 Uiso 1 1 calc R U . . .
C62A C -0.0698(4) 0.1107(5) 0.0066(3) 0.0430(15) Uani 0.466(8) 1 d D . P F 1
C62B C -0.0885(4) 0.1329(3) -0.0058(3) 0.0323(8) Uani 0.534(8) 1 d D . P F 2
C63 C 0.00610(14) -0.08371(13) -0.24387(11) 0.0387(3) Uani 1 1 d D . . . .
C64 C -0.35078(9) -0.24633(9) -0.17915(7) 0.0174(2) Uani 1 1 d . . . . .
C65 C -0.40995(9) -0.33812(9) -0.22185(7) 0.0175(2) Uani 1 1 d . . . . .
H65 H -0.451591 -0.362344 -0.276465 0.021 Uiso 1 1 calc R U . . .
C66 C -0.40956(10) -0.39504(9) -0.18660(8) 0.0191(2) Uani 1 1 d . . . . .
C67 C -0.35300(11) -0.36201(10) -0.10625(8) 0.0233(2) Uani 1 1 d . . . . .
H67 H -0.352571 -0.400700 -0.082255 0.028 Uiso 1 1 calc R U . . .
C68 C -0.29691(11) -0.27026(10) -0.06202(8) 0.0239(3) Uani 1 1 d D . . . .
C69 C -0.29387(10) -0.21441(10) -0.09772(8) 0.0214(2) Uani 1 1 d . . . . .
H69 H -0.252145 -0.152810 -0.066273 0.026 Uiso 1 1 calc R U . . .
C70A C -0.2449(8) -0.2333(6) 0.0273(5) 0.0333(8) Uani 0.5 1 d D U P H 1
C70B C -0.2355(8) -0.2314(6) 0.0252(5) 0.0339(8) Uani 0.5 1 d D U P I 2
C71 C -0.46859(11) -0.49402(10) -0.23781(9) 0.0232(2) Uani 1 1 d . . . . .
B1 B -0.35727(11) -0.17619(9) -0.21736(8) 0.0170(2) Uani 1 1 d . . . . .
C72 C -0.0391(5) -0.4270(6) -1.0784(4) 0.0717(18) Uani 0.5 1 d D U P J -1
H72A H -0.012570 -0.360230 -1.046189 0.107 Uiso 0.5 1 calc R U P J -1
H72B H -0.114130 -0.443501 -1.105524 0.107 Uiso 0.5 1 calc R U P J -1
H72C H -0.003251 -0.450022 -1.119165 0.107 Uiso 0.5 1 calc R U P J -1
C73 C -0.0198(3) -0.4691(3) -1.0236(2) 0.0439(8) Uani 0.5 1 d D U P J -1
C74 C -0.0287(4) -0.4218(4) -0.9462(3) 0.0544(13) Uani 0.5 1 d D U P J -1
H74 H -0.044295 -0.364390 -0.929629 0.065 Uiso 0.5 1 calc R U P J -1
C75 C -0.0151(4) -0.4572(4) -0.8932(3) 0.0609(12) Uani 0.5 1 d D U P J -1
H75 H -0.022584 -0.424625 -0.841002 0.073 Uiso 0.5 1 calc R U P J -1
C76 C 0.0087(4) -0.5380(5) -0.9159(4) 0.0637(15) Uani 0.5 1 d D U P J -1
H76 H 0.019201 -0.561898 -0.879350 0.076 Uiso 0.5 1 calc R U P J -1
C77 C 0.0180(5) -0.5863(5) -0.9927(4) 0.0753(16) Uani 0.5 1 d D U P J -1
H77 H 0.034805 -0.643212 -1.008538 0.090 Uiso 0.5 1 calc R U P J -1
C78 C 0.0027(5) -0.5511(5) -1.0467(4) 0.0592(15) Uani 0.5 1 d D U P J -1
H78 H 0.007996 -0.584520 -1.099509 0.071 Uiso 0.5 1 calc R U P J -1
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
O1 P1 O2 112.58(5) . . ?
O1 P1 O3 115.62(5) . . ?
O1 P1 N2 120.19(5) . . ?
O2 P1 N2 105.68(5) . . ?
O3 P1 O2 104.01(5) . . ?
O3 P1 N2 96.53(5) . . ?
C1 O2 P1 126.17(7) . . ?
C27 O3 P1 110.08(7) . . ?
C15 N1 C6 120.50(10) . . ?
C15 N1 C20 122.09(10) . . ?
C20 N1 C6 117.32(9) . . ?
C25 N2 P1 125.50(8) . . ?
C25 N2 C26 125.05(10) . . ?
C26 N2 P1 108.05(8) . . ?
O2 C1 C2 119.45(10) . . ?
C6 C1 O2 120.25(10) . . ?
C6 C1 C2 120.24(10) . . ?
C1 C2 C11 122.77(10) . . ?
C3 C2 C1 115.98(10) . . ?
C3 C2 C11 121.14(10) . . ?
C2 C3 H3 117.7 . . ?
C2 C3 C4 124.68(11) . . ?
C4 C3 H3 117.7 . . ?
C3 C4 C7 120.76(11) . . ?
C5 C4 C3 117.56(11) . . ?
C5 C4 C7 121.64(11) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.34(11) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 N1 120.20(10) . . ?
C5 C6 N1 117.65(10) . . ?
C5 C6 C1 122.15(10) . . ?
C4 C7 C8 110.79(11) . . ?
C4 C7 C10 108.02(12) . . ?
C8 C7 C10 109.28(14) . . ?
C9 C7 C4 111.57(11) . . ?
C9 C7 C8 107.78(13) . . ?
C9 C7 C10 109.39(14) . . ?
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 . . ?
C12 C11 C2 112.74(11) . . ?
C12 C11 C13 110.48(12) . . ?
C13 C11 C2 107.43(11) . . ?
C14 C11 C2 111.48(10) . . ?
C14 C11 C12 106.51(12) . . ?
C14 C11 C13 108.13(12) . . ?
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 . . ?
N1 C15 C16 123.02(10) . . ?
N1 C15 C19 125.71(11) . . ?
C16 C15 C19 111.23(10) . . ?
C15 C16 H16A 111.0 . . ?
C15 C16 H16B 111.0 . . ?
C15 C16 C17 103.72(10) . . ?
H16A C16 H16B 109.0 . . ?
C17 C16 H16A 111.0 . . ?
C17 C16 H16B 111.0 . . ?
C16 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
C18 C17 C16 102.86(10) . . ?
C18 C17 H17A 111.2 . . ?
C18 C17 H17B 111.2 . . ?
C17 C18 H18A 111.1 . . ?
C17 C18 H18B 111.1 . . ?
C17 C18 C19 103.20(10) . . ?
H18A C18 H18B 109.1 . . ?
C19 C18 H18A 111.1 . . ?
C19 C18 H18B 111.1 . . ?
C15 C19 C18 102.23(10) . . ?
C15 C19 H19A 111.3 . . ?
C15 C19 H19B 111.3 . . ?
C18 C19 H19A 111.3 . . ?
C18 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
C21 C20 N1 119.35(10) . . ?
C21 C20 C25 121.77(11) . . ?
C25 C20 N1 118.84(10) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.20(11) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.49(11) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.37(12) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.67(12) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 N2 119.83(10) . . ?
C24 C25 N2 121.69(11) . . ?
C24 C25 C20 118.48(11) . . ?
C27 C26 N2 110.35(10) . . ?
C31 C26 N2 128.76(11) . . ?
C31 C26 C27 120.83(11) . . ?
C26 C27 O3 112.71(10) . . ?
C28 C27 O3 124.05(11) . . ?
C28 C27 C26 123.24(11) . . ?
C27 C28 C29 114.39(11) . . ?
C27 C28 C36 122.26(11) . . ?
C29 C28 C36 123.34(11) . . ?
C28 C29 H29 117.9 . . ?
C30 C29 C28 124.18(12) . . ?
C30 C29 H29 117.9 . . ?
C29 C30 C32 120.91(13) . . ?
C31 C30 C29 118.79(13) . . ?
C31 C30 C32 120.27(13) . . ?
C26 C31 C30 118.40(12) . . ?
C26 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C33 C32 C30 110.94(15) . . ?
C34 C32 C30 111.26(15) . . ?
C34 C32 C33 106.1(2) . . ?
C35 C32 C30 109.07(18) . . ?
C35 C32 C33 108.6(2) . . ?
C35 C32 C34 110.8(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 C37 109.84(10) . . ?
C28 C36 C38 109.69(11) . . ?
C28 C36 C39 111.09(11) . . ?
C38 C36 C37 109.70(12) . . ?
C39 C36 C37 107.76(12) . . ?
C39 C36 C38 108.72(12) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 B1 120.90(11) . . ?
C45 C40 C41 115.39(11) . . ?
C45 C40 B1 123.69(11) . . ?
C40 C41 H41 118.9 . . ?
C42 C41 C40 122.16(13) . . ?
C42 C41 H41 118.9 . . ?
C41 C42 C47 119.78(14) . . ?
C43 C42 C41 121.35(13) . . ?
C43 C42 C47 118.87(13) . . ?
C42 C43 H43 121.3 . . ?
C44 C43 C42 117.49(13) . . ?
C44 C43 H43 121.3 . . ?
C43 C44 C45 121.38(13) . . ?
C43 C44 C46 119.33(13) . . ?
C45 C44 C46 119.24(13) . . ?
C40 C45 H45 118.9 . . ?
C44 C45 C40 122.23(12) . . ?
C44 C45 H45 118.9 . . ?
F1A C46 F2A 108.9(8) . . ?
F1A C46 F3A 106.2(8) . . ?
F1A C46 C44 113.3(6) . . ?
F1B C46 F2B 105.3(4) . . ?
F1B C46 C44 113.5(3) . . ?
F1C C46 F3C 101.4(10) . . ?
F1C C46 C44 113.2(11) . . ?
F2A C46 F3A 102.2(7) . . ?
F2A C46 C44 112.0(6) . . ?
F2B C46 C44 110.5(3) . . ?
F2C C46 F1C 109.0(14) . . ?
F2C C46 F3C 107.0(10) . . ?
F2C C46 C44 118.4(8) . . ?
F3A C46 C44 113.5(8) . . ?
F3B C46 F1B 108.3(4) . . ?
F3B C46 F2B 104.7(3) . . ?
F3B C46 C44 113.8(3) . . ?
F3C C46 C44 106.1(6) . . ?
F4A C47 F6A 101.4(5) . . ?
F4A C47 C42 112.1(4) . . ?
F4B C47 F5B 91.7(7) . . ?
F4B C47 C42 114.8(5) . . ?
F4C C47 F5C 101.8(5) . . ?
F4C C47 C42 111.0(3) . . ?
F5A C47 F4A 109.4(5) . . ?
F5A C47 F6A 107.3(5) . . ?
F5A C47 C42 116.1(4) . . ?
F5C C47 C42 109.4(5) . . ?
F6A C47 C42 109.5(3) . . ?
F6B C47 F4B 121.0(9) . . ?
F6B C47 F5B 93.4(9) . . ?
F6B C47 C42 119.6(7) . . ?
F6C C47 F4C 108.9(6) . . ?
F6C C47 F5C 106.9(7) . . ?
F6C C47 C42 117.7(4) . . ?
C42 C47 F5B 106.3(3) . . ?
C49 C48 C53 115.68(11) . . ?
C49 C48 B1 122.67(11) . . ?
C53 C48 B1 121.63(10) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 C48 121.95(12) . . ?
C50 C49 H49 119.0 . . ?
C49 C50 C55A 121.9(3) . . ?
C49 C50 C55B 116.2(3) . . ?
C51 C50 C49 121.44(12) . . ?
C51 C50 C55A 116.6(3) . . ?
C51 C50 C55B 122.3(3) . . ?
C50 C51 H51 121.2 . . ?
C50 C51 C52 117.61(13) . . ?
C52 C51 H51 121.2 . . ?
C51 C52 C54 119.73(14) . . ?
C53 C52 C51 121.08(14) . . ?
C53 C52 C54 119.18(13) . . ?
C48 C53 H53 118.9 . . ?
C52 C53 C48 122.21(12) . . ?
C52 C53 H53 118.9 . . ?
F7A C54 F8A 103.1(3) . . ?
F7A C54 C52 113.1(2) . . ?
F7C C54 F8C 112.3(5) . . ?
F7C C54 F9C 109.7(4) . . ?
F7C C54 C52 115.0(3) . . ?
F8A C54 C52 108.3(3) . . ?
F8B C54 F7B 102.7(4) . . ?
F8B C54 F9B 114.8(4) . . ?
F8B C54 C52 121.4(4) . . ?
F8C C54 F9C 95.8(5) . . ?
F8C C54 C52 116.8(5) . . ?
F9A C54 F7A 108.8(3) . . ?
F9A C54 F8A 107.5(4) . . ?
F9A C54 C52 115.3(2) . . ?
F9B C54 F7B 92.2(3) . . ?
F9B C54 C52 112.8(2) . . ?
F9C C54 C52 104.9(3) . . ?
C52 C54 F7B 107.5(3) . . ?
F10A C55A C50 113.3(5) . . ?
F11A C55A F10A 107.7(5) . . ?
F11A C55A F12 109.9(5) . . ?
F11A C55A C50 110.6(5) . . ?
F12 C55A F10A 102.1(5) . . ?
F12 C55A C50 112.9(5) . . ?
F10B C55B F11B 104.2(5) . . ?
F10B C55B F12 111.5(5) . . ?
F10B C55B C50 113.7(5) . . ?
F11B C55B C50 114.9(5) . . ?
F12 C55B F11B 99.4(5) . . ?
F12 C55B C50 112.2(5) . . ?
C57 C56 B1 122.39(11) . . ?
C61 C56 C57 115.60(12) . . ?
C61 C56 B1 121.97(11) . . ?
C56 C57 H57 118.9 . . ?
C58 C57 C56 122.19(13) . . ?
C58 C57 H57 118.9 . . ?
C57 C58 C63 120.03(14) . . ?
C59 C58 C57 121.18(13) . . ?
C59 C58 C63 118.79(14) . . ?
C58 C59 H59 121.1 . . ?
C60 C59 C58 117.78(14) . . ?
C60 C59 H59 121.1 . . ?
C59 C60 C61 121.04(15) . . ?
C59 C60 C62A 117.9(2) . . ?
C59 C60 C62B 120.8(2) . . ?
C61 C60 C62A 119.4(2) . . ?
C61 C60 C62B 117.4(2) . . ?
C56 C61 H61 118.9 . . ?
C60 C61 C56 122.21(13) . . ?
C60 C61 H61 118.9 . . ?
F13A C62A F14A 107.5(5) . . ?
F13A C62A F15A 108.4(6) . . ?
F13A C62A C60 103.8(5) . . ?
F14A C62A F15A 103.2(5) . . ?
F14A C62A C60 118.1(5) . . ?
F15A C62A C60 115.4(3) . . ?
F13B C62B F14B 104.1(5) . . ?
F13B C62B F15B 108.4(4) . . ?
F13B C62B C60 118.6(4) . . ?
F14B C62B C60 105.7(4) . . ?
F15B C62B F14B 105.6(4) . . ?
F15B C62B C60 113.2(4) . . ?
F16A C63 F17A 104.8(2) . . ?
F16A C63 F18A 105.7(2) . . ?
F16A C63 C58 112.93(16) . . ?
F16B C63 C58 111.7(3) . . ?
F17A C63 C58 113.59(17) . . ?
F17B C63 F16B 104.6(5) . . ?
F17B C63 F18B 105.6(5) . . ?
F17B C63 C58 111.3(3) . . ?
F18A C63 F17A 104.4(2) . . ?
F18A C63 C58 114.50(15) . . ?
F18B C63 F16B 113.0(5) . . ?
F18B C63 C58 110.4(3) . . ?
C65 C64 C69 115.74(12) . . ?
C65 C64 B1 122.66(11) . . ?
C69 C64 B1 121.23(11) . . ?
C64 C65 H65 119.0 . . ?
C66 C65 C64 122.07(12) . . ?
C66 C65 H65 119.0 . . ?
C65 C66 C71 118.94(12) . . ?
C67 C66 C65 121.11(12) . . ?
C67 C66 C71 119.91(12) . . ?
C66 C67 H67 121.2 . . ?
C66 C67 C68 117.66(12) . . ?
C68 C67 H67 121.2 . . ?
C67 C68 C70A 116.8(4) . . ?
C67 C68 C70B 119.5(4) . . ?
C69 C68 C67 121.35(12) . . ?
C69 C68 C70A 121.7(4) . . ?
C69 C68 C70B 119.1(4) . . ?
C64 C69 H69 119.0 . . ?
C68 C69 C64 121.97(12) . . ?
C68 C69 H69 119.0 . . ?
F19 C70A F21A 110.2(8) . . ?
F19 C70A C68 112.4(7) . . ?
F20A C70A F19 106.7(8) . . ?
F20A C70A F21A 104.5(7) . . ?
F20A C70A C68 112.7(7) . . ?
F21A C70A C68 110.0(7) . . ?
F19 C70B F21B 99.9(8) . . ?
F19 C70B C68 113.7(7) . . ?
F20B C70B F19 108.8(8) . . ?
F20B C70B F21B 106.3(8) . . ?
F20B C70B C68 112.6(7) . . ?
F21B C70B C68 114.5(8) . . ?
F22 C71 F24 105.28(13) . . ?
F22 C71 C66 112.49(11) . . ?
F23 C71 F22 106.57(12) . . ?
F23 C71 F24 106.52(12) . . ?
F23 C71 C66 113.50(12) . . ?
F24 C71 C66 111.91(12) . . ?
C40 B1 C48 110.28(10) . . ?
C40 B1 C56 109.45(9) . . ?
C40 B1 C64 110.49(10) . . ?
C48 B1 C56 109.84(10) . . ?
C48 B1 C64 107.33(9) . . ?
C64 B1 C56 109.43(10) . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
C74 C73 C72 117.6(5) . . ?
C78 C73 C72 123.3(5) . . ?
C78 C73 C74 119.0(5) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 C73 121.1(5) . . ?
C75 C74 H74 119.4 . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.7(5) . . ?
C76 C75 H75 120.2 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.2(5) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 120.0(6) . . ?
C78 C77 H77 120.0 . . ?
C73 C78 C77 119.9(6) . . ?
C73 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
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 1.4526(9) . ?
P1 O2 1.5975(9) . ?
P1 O3 1.5912(9) . ?
P1 N2 1.6710(11) . ?
O2 C1 1.3931(14) . ?
O3 C27 1.4125(15) . ?
N1 C6 1.4591(14) . ?
N1 C15 1.3026(15) . ?
N1 C20 1.4513(15) . ?
N2 C25 1.4149(15) . ?
N2 C26 1.4294(15) . ?
C1 C2 1.4054(15) . ?
C1 C6 1.3921(15) . ?
C2 C3 1.3976(17) . ?
C2 C11 1.5405(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.4004(17) . ?
C4 C5 1.3900(16) . ?
C4 C7 1.5313(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3898(16) . ?
C7 C8 1.531(2) . ?
C7 C9 1.531(2) . ?
C7 C10 1.532(2) . ?
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 1.538(2) . ?
C11 C13 1.539(2) . ?
C11 C14 1.5376(18) . ?
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 1.4911(16) . ?
C15 C19 1.4921(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.5376(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5325(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.5381(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.3897(16) . ?
C20 C25 1.3994(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.3896(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.3884(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.3911(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.3950(17) . ?
C26 C27 1.3918(16) . ?
C26 C31 1.3828(18) . ?
C27 C28 1.3864(16) . ?
C28 C29 1.4016(19) . ?
C28 C36 1.5309(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(2) . ?
C30 C31 1.3994(19) . ?
C30 C32 1.540(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.530(3) . ?
C32 C34 1.524(3) . ?
C32 C35 1.497(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.5428(19) . ?
C36 C38 1.539(2) . ?
C36 C39 1.5353(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
F1A C46 1.290(9) . ?
F1B C46 1.347(4) . ?
F1C C46 1.271(15) . ?
F2A C46 1.329(9) . ?
F2B C46 1.368(5) . ?
F2C C46 1.155(12) . ?
F3A C46 1.350(9) . ?
F3B C46 1.311(4) . ?
F3C C46 1.455(11) . ?
F4A C47 1.361(7) . ?
F4B C47 1.307(8) . ?
F4C C47 1.357(6) . ?
F5A C47 1.229(6) . ?
F5B C47 1.610(8) . ?
F5C C47 1.397(7) . ?
F6A C47 1.420(6) . ?
F6B C47 1.183(12) . ?
F6C C47 1.230(7) . ?
F7A C54 1.331(4) . ?
F7B C54 1.524(5) . ?
F7C C54 1.213(5) . ?
F8A C54 1.403(4) . ?
F8B C54 1.176(5) . ?
F8C C54 1.343(7) . ?
F9A C54 1.315(3) . ?
F9B C54 1.420(4) . ?
F9C C54 1.461(5) . ?
F10A C55A 1.336(7) . ?
F10B C55B 1.323(6) . ?
F11A C55A 1.311(7) . ?
F11B C55B 1.375(7) . ?
F12 C55A 1.326(7) . ?
F12 C55B 1.333(7) . ?
F13A C62A 1.309(7) . ?
F13B C62B 1.318(6) . ?
F14A C62A 1.338(7) . ?
F14B C62B 1.344(6) . ?
F15A C62A 1.341(5) . ?
F15B C62B 1.328(5) . ?
F16A C63 1.308(3) . ?
F16B C63 1.319(5) . ?
F17A C63 1.334(3) . ?
F17B C63 1.250(6) . ?
F18A C63 1.328(3) . ?
F18B C63 1.311(6) . ?
F19 C70A 1.336(9) . ?
F19 C70B 1.326(9) . ?
F20A C70A 1.321(9) . ?
F20B C70B 1.310(9) . ?
F21A C70A 1.348(9) . ?
F21B C70B 1.338(10) . ?
F22 C71 1.3353(16) . ?
F23 C71 1.3325(17) . ?
F24 C71 1.3414(18) . ?
C40 C41 1.4052(17) . ?
C40 C45 1.3962(18) . ?
C40 B1 1.6427(18) . ?
C41 H41 0.9500 . ?
C41 C42 1.3929(19) . ?
C42 C43 1.382(2) . ?
C42 C47 1.497(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(2) . ?
C44 C45 1.3957(19) . ?
C44 C46 1.496(2) . ?
C45 H45 0.9500 . ?
C48 C49 1.4029(16) . ?
C48 C53 1.4060(18) . ?
C48 B1 1.6448(18) . ?
C49 H49 0.9500 . ?
C49 C50 1.3948(18) . ?
C50 C51 1.384(2) . ?
C50 C55A 1.496(6) . ?
C50 C55B 1.500(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(2) . ?
C52 C53 1.3915(19) . ?
C52 C54 1.497(2) . ?
C53 H53 0.9500 . ?
C56 C57 1.4054(17) . ?
C56 C61 1.4004(19) . ?
C56 B1 1.6483(18) . ?
C57 H57 0.9500 . ?
C57 C58 1.3898(19) . ?
C58 C59 1.390(2) . ?
C58 C63 1.501(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(2) . ?
C60 C61 1.398(2) . ?
C60 C62A 1.496(5) . ?
C60 C62B 1.550(5) . ?
C61 H61 0.9500 . ?
C64 C65 1.4027(17) . ?
C64 C69 1.4081(18) . ?
C64 B1 1.6463(19) . ?
C65 H65 0.9500 . ?
C65 C66 1.3968(18) . ?
C66 C67 1.3864(19) . ?
C66 C71 1.4975(19) . ?
C67 H67 0.9500 . ?
C67 C68 1.390(2) . ?
C68 C69 1.389(2) . ?
C68 C70A 1.509(9) . ?
C68 C70B 1.498(9) . ?
C69 H69 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C73 1.511(7) . ?
C73 C74 1.395(6) . ?
C73 C78 1.357(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.385(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.349(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.390(8) . ?
C77 H77 0.9500 . ?
C77 C78 1.403(7) . ?
C78 H78 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 141.23(10) . . . . ?
P1 O2 C1 C6 -41.45(15) . . . . ?
P1 O3 C27 C26 8.41(13) . . . . ?
P1 O3 C27 C28 -172.20(10) . . . . ?
P1 N2 C25 C20 -41.20(16) . . . . ?
P1 N2 C25 C24 137.89(11) . . . . ?
P1 N2 C26 C27 -11.19(12) . . . . ?
P1 N2 C26 C31 166.10(12) . . . . ?
O1 P1 O2 C1 107.22(10) . . . . ?
O1 P1 O3 C27 -141.29(8) . . . . ?
O1 P1 N2 C25 -27.91(12) . . . . ?
O1 P1 N2 C26 139.12(8) . . . . ?
O2 P1 O3 C27 94.75(8) . . . . ?
O2 P1 N2 C25 100.75(10) . . . . ?
O2 P1 N2 C26 -92.21(8) . . . . ?
O2 C1 C2 C3 177.50(11) . . . . ?
O2 C1 C2 C11 -6.20(18) . . . . ?
O2 C1 C6 N1 0.33(16) . . . . ?
O2 C1 C6 C5 -179.28(11) . . . . ?
O3 P1 O2 C1 -126.87(9) . . . . ?
O3 P1 N2 C25 -152.67(10) . . . . ?
O3 P1 N2 C26 14.36(9) . . . . ?
O3 C27 C28 C29 176.83(12) . . . . ?
O3 C27 C28 C36 -4.5(2) . . . . ?
N1 C15 C16 C17 -174.30(11) . . . . ?
N1 C15 C19 C18 -160.44(11) . . . . ?
N1 C20 C21 C22 -177.66(11) . . . . ?
N1 C20 C25 N2 -2.18(17) . . . . ?
N1 C20 C25 C24 178.70(11) . . . . ?
N2 P1 O2 C1 -25.82(10) . . . . ?
N2 P1 O3 C27 -13.25(8) . . . . ?
N2 C26 C27 O3 2.17(15) . . . . ?
N2 C26 C27 C28 -177.23(11) . . . . ?
N2 C26 C31 C30 179.89(13) . . . . ?
C1 C2 C3 C4 1.40(19) . . . . ?
C1 C2 C11 C12 53.34(17) . . . . ?
C1 C2 C11 C13 -68.62(16) . . . . ?
C1 C2 C11 C14 173.09(12) . . . . ?
C2 C1 C6 N1 177.63(10) . . . . ?
C2 C1 C6 C5 -1.98(18) . . . . ?
C2 C3 C4 C5 -1.2(2) . . . . ?
C2 C3 C4 C7 -178.81(12) . . . . ?
C3 C2 C11 C12 -130.55(13) . . . . ?
C3 C2 C11 C13 107.49(14) . . . . ?
C3 C2 C11 C14 -10.80(18) . . . . ?
C3 C4 C5 C6 -0.68(18) . . . . ?
C3 C4 C7 C8 -43.93(18) . . . . ?
C3 C4 C7 C9 -164.01(14) . . . . ?
C3 C4 C7 C10 75.74(17) . . . . ?
C4 C5 C6 N1 -177.39(11) . . . . ?
C4 C5 C6 C1 2.24(18) . . . . ?
C5 C4 C7 C8 138.52(14) . . . . ?
C5 C4 C7 C9 18.44(19) . . . . ?
C5 C4 C7 C10 -101.82(16) . . . . ?
C6 N1 C15 C16 -0.92(16) . . . . ?
C6 N1 C15 C19 176.57(10) . . . . ?
C6 N1 C20 C21 112.08(12) . . . . ?
C6 N1 C20 C25 -65.83(14) . . . . ?
C6 C1 C2 C3 0.18(17) . . . . ?
C6 C1 C2 C11 176.48(11) . . . . ?
C7 C4 C5 C6 176.95(11) . . . . ?
C11 C2 C3 C4 -174.97(12) . . . . ?
C15 N1 C6 C1 -78.97(14) . . . . ?
C15 N1 C6 C5 100.66(13) . . . . ?
C15 N1 C20 C21 -64.62(15) . . . . ?
C15 N1 C20 C25 117.48(13) . . . . ?
C15 C16 C17 C18 -29.99(12) . . . . ?
C16 C15 C19 C18 17.31(12) . . . . ?
C16 C17 C18 C19 41.10(12) . . . . ?
C17 C18 C19 C15 -35.65(12) . . . . ?
C19 C15 C16 C17 7.88(13) . . . . ?
C20 N1 C6 C1 104.27(12) . . . . ?
C20 N1 C6 C5 -76.09(13) . . . . ?
C20 N1 C15 C16 175.67(10) . . . . ?
C20 N1 C15 C19 -6.84(17) . . . . ?
C20 C21 C22 C23 -0.6(2) . . . . ?
C21 C20 C25 N2 179.97(11) . . . . ?
C21 C20 C25 C24 0.85(18) . . . . ?
C21 C22 C23 C24 -0.1(2) . . . . ?
C22 C23 C24 C25 1.1(2) . . . . ?
C23 C24 C25 N2 179.41(12) . . . . ?
C23 C24 C25 C20 -1.49(19) . . . . ?
C25 N2 C26 C27 155.91(11) . . . . ?
C25 N2 C26 C31 -26.8(2) . . . . ?
C25 C20 C21 C22 0.19(19) . . . . ?
C26 N2 C25 C20 153.90(12) . . . . ?
C26 N2 C25 C24 -27.00(18) . . . . ?
C26 C27 C28 C29 -3.84(19) . . . . ?
C26 C27 C28 C36 174.85(12) . . . . ?
C27 C26 C31 C30 -3.1(2) . . . . ?
C27 C28 C29 C30 0.7(2) . . . . ?
C27 C28 C36 C37 -57.76(17) . . . . ?
C27 C28 C36 C38 62.89(16) . . . . ?
C27 C28 C36 C39 -176.89(13) . . . . ?
C28 C29 C30 C31 1.2(3) . . . . ?
C28 C29 C30 C32 -176.82(16) . . . . ?
C29 C28 C36 C37 120.81(15) . . . . ?
C29 C28 C36 C38 -118.54(15) . . . . ?
C29 C28 C36 C39 1.7(2) . . . . ?
C29 C30 C31 C26 0.0(2) . . . . ?
C29 C30 C32 C33 -144.98(19) . . . . ?
C29 C30 C32 C34 -27.2(3) . . . . ?
C29 C30 C32 C35 95.4(2) . . . . ?
C31 C26 C27 O3 -175.37(12) . . . . ?
C31 C26 C27 C28 5.2(2) . . . . ?
C31 C30 C32 C33 37.1(3) . . . . ?
C31 C30 C32 C34 154.9(2) . . . . ?
C31 C30 C32 C35 -82.6(3) . . . . ?
C32 C30 C31 C26 178.03(15) . . . . ?
C36 C28 C29 C30 -178.00(14) . . . . ?
C40 C41 C42 C43 0.5(2) . . . . ?
C40 C41 C42 C47 -179.19(15) . . . . ?
C41 C40 C45 C44 -0.48(19) . . . . ?
C41 C40 B1 C48 -162.85(11) . . . . ?
C41 C40 B1 C56 76.21(15) . . . . ?
C41 C40 B1 C64 -44.36(15) . . . . ?
C41 C42 C43 C44 -0.5(2) . . . . ?
C41 C42 C47 F4A 156.9(5) . . . . ?
C41 C42 C47 F4B -143.5(9) . . . . ?
C41 C42 C47 F4C -108.9(4) . . . . ?
C41 C42 C47 F5A -76.3(5) . . . . ?
C41 C42 C47 F5B -43.8(4) . . . . ?
C41 C42 C47 F5C 139.6(4) . . . . ?
C41 C42 C47 F6A 45.3(4) . . . . ?
C41 C42 C47 F6B 59.9(10) . . . . ?
C41 C42 C47 F6C 17.4(7) . . . . ?
C42 C43 C44 C45 0.1(2) . . . . ?
C42 C43 C44 C46 -177.35(16) . . . . ?
C43 C42 C47 F4A -22.7(5) . . . . ?
C43 C42 C47 F4B 36.8(10) . . . . ?
C43 C42 C47 F4C 71.4(4) . . . . ?
C43 C42 C47 F5A 104.1(5) . . . . ?
C43 C42 C47 F5B 136.5(4) . . . . ?
C43 C42 C47 F5C -40.1(5) . . . . ?
C43 C42 C47 F6A -134.4(4) . . . . ?
C43 C42 C47 F6B -119.7(9) . . . . ?
C43 C42 C47 F6C -162.2(6) . . . . ?
C43 C44 C45 C40 0.4(2) . . . . ?
C43 C44 C46 F1A -114.9(8) . . . . ?
C43 C44 C46 F1B -146.9(3) . . . . ?
C43 C44 C46 F1C -171.3(11) . . . . ?
C43 C44 C46 F2A 121.4(7) . . . . ?
C43 C44 C46 F2B 95.0(3) . . . . ?
C43 C44 C46 F2C 59.2(13) . . . . ?
C43 C44 C46 F3A 6.3(7) . . . . ?
C43 C44 C46 F3B -22.4(4) . . . . ?
C43 C44 C46 F3C -60.9(10) . . . . ?
C45 C40 C41 C42 0.06(19) . . . . ?
C45 C40 B1 C48 19.15(16) . . . . ?
C45 C40 B1 C56 -101.79(14) . . . . ?
C45 C40 B1 C64 137.64(12) . . . . ?
C45 C44 C46 F1A 67.6(8) . . . . ?
C45 C44 C46 F1B 35.6(4) . . . . ?
C45 C44 C46 F1C 11.2(11) . . . . ?
C45 C44 C46 F2A -56.1(7) . . . . ?
C45 C44 C46 F2B -82.5(3) . . . . ?
C45 C44 C46 F2C -118.3(13) . . . . ?
C45 C44 C46 F3A -171.2(6) . . . . ?
C45 C44 C46 F3B 160.1(4) . . . . ?
C45 C44 C46 F3C 121.6(10) . . . . ?
C46 C44 C45 C40 177.88(14) . . . . ?
C47 C42 C43 C44 179.13(16) . . . . ?
C48 C49 C50 C51 0.7(2) . . . . ?
C48 C49 C50 C55A 178.4(3) . . . . ?
C48 C49 C50 C55B 180.0(3) . . . . ?
C49 C48 C53 C52 -1.7(2) . . . . ?
C49 C48 B1 C40 106.59(13) . . . . ?
C49 C48 B1 C56 -132.70(12) . . . . ?
C49 C48 B1 C64 -13.82(16) . . . . ?
C49 C50 C51 C52 -1.2(2) . . . . ?
C49 C50 C55A F10A 169.6(4) . . . . ?
C49 C50 C55A F11A 48.5(6) . . . . ?
C49 C50 C55A F12 -75.0(6) . . . . ?
C49 C50 C55B F10B 147.0(4) . . . . ?
C49 C50 C55B F11B 27.1(6) . . . . ?
C49 C50 C55B F12 -85.4(5) . . . . ?
C50 C51 C52 C53 0.2(2) . . . . ?
C50 C51 C52 C54 179.57(15) . . . . ?
C51 C50 C55A F10A -12.7(6) . . . . ?
C51 C50 C55A F11A -133.7(4) . . . . ?
C51 C50 C55A F12 102.7(5) . . . . ?
C51 C50 C55B F10B -33.8(7) . . . . ?
C51 C50 C55B F11B -153.7(4) . . . . ?
C51 C50 C55B F12 93.8(5) . . . . ?
C51 C52 C53 C48 1.3(2) . . . . ?
C51 C52 C54 F7A -107.4(3) . . . . ?
C51 C52 C54 F7B -122.9(3) . . . . ?
C51 C52 C54 F7C -75.9(4) . . . . ?
C51 C52 C54 F8A 139.0(3) . . . . ?
C51 C52 C54 F8B 119.4(4) . . . . ?
C51 C52 C54 F8C 149.3(5) . . . . ?
C51 C52 C54 F9A 18.6(4) . . . . ?
C51 C52 C54 F9B -22.8(4) . . . . ?
C51 C52 C54 F9C 44.7(3) . . . . ?
C53 C48 C49 C50 0.68(18) . . . . ?
C53 C48 B1 C40 -71.61(15) . . . . ?
C53 C48 B1 C56 49.10(16) . . . . ?
C53 C48 B1 C64 167.98(12) . . . . ?
C53 C52 C54 F7A 72.0(3) . . . . ?
C53 C52 C54 F7B 56.4(3) . . . . ?
C53 C52 C54 F7C 103.5(4) . . . . ?
C53 C52 C54 F8A -41.6(3) . . . . ?
C53 C52 C54 F8B -61.2(4) . . . . ?
C53 C52 C54 F8C -31.3(5) . . . . ?
C53 C52 C54 F9A -162.0(3) . . . . ?
C53 C52 C54 F9B 156.6(3) . . . . ?
C53 C52 C54 F9C -135.9(3) . . . . ?
C54 C52 C53 C48 -178.09(15) . . . . ?
C55A C50 C51 C52 -178.9(3) . . . . ?
C55B C50 C51 C52 179.6(4) . . . . ?
C56 C57 C58 C59 -1.3(3) . . . . ?
C56 C57 C58 C63 179.58(16) . . . . ?
C57 C56 C61 C60 -0.4(3) . . . . ?
C57 C56 B1 C40 -29.46(18) . . . . ?
C57 C56 B1 C48 -150.67(13) . . . . ?
C57 C56 B1 C64 91.75(15) . . . . ?
C57 C58 C59 C60 0.7(3) . . . . ?
C57 C58 C63 F16A 133.6(2) . . . . ?
C57 C58 C63 F16B -166.0(5) . . . . ?
C57 C58 C63 F17A -107.3(3) . . . . ?
C57 C58 C63 F17B -49.5(5) . . . . ?
C57 C58 C63 F18A 12.5(3) . . . . ?
C57 C58 C63 F18B 67.4(5) . . . . ?
C58 C59 C60 C61 0.0(4) . . . . ?
C58 C59 C60 C62A 165.4(5) . . . . ?
C58 C59 C60 C62B -169.5(3) . . . . ?
C59 C58 C63 F16A -45.6(3) . . . . ?
C59 C58 C63 F16B 14.8(5) . . . . ?
C59 C58 C63 F17A 73.6(3) . . . . ?
C59 C58 C63 F17B 131.3(4) . . . . ?
C59 C58 C63 F18A -166.6(3) . . . . ?
C59 C58 C63 F18B -111.8(5) . . . . ?
C59 C60 C61 C56 -0.1(4) . . . . ?
C59 C60 C62A F13A 108.5(5) . . . . ?
C59 C60 C62A F14A -132.6(5) . . . . ?
C59 C60 C62A F15A -10.0(8) . . . . ?
C59 C60 C62B F13B 130.8(3) . . . . ?
C59 C60 C62B F14B -113.0(4) . . . . ?
C59 C60 C62B F15B 2.1(6) . . . . ?
C61 C56 C57 C58 1.1(2) . . . . ?
C61 C56 B1 C40 152.89(14) . . . . ?
C61 C56 B1 C48 31.68(19) . . . . ?
C61 C56 B1 C64 -85.90(17) . . . . ?
C61 C60 C62A F13A -85.9(7) . . . . ?
C61 C60 C62A F14A 33.0(8) . . . . ?
C61 C60 C62A F15A 155.6(5) . . . . ?
C61 C60 C62B F13B -39.1(5) . . . . ?
C61 C60 C62B F14B 77.1(5) . . . . ?
C61 C60 C62B F15B -167.8(4) . . . . ?
C62A C60 C61 C56 -165.3(4) . . . . ?
C62B C60 C61 C56 169.8(3) . . . . ?
C63 C58 C59 C60 179.8(2) . . . . ?
C64 C65 C66 C67 2.32(19) . . . . ?
C64 C65 C66 C71 -175.59(11) . . . . ?
C65 C64 C69 C68 -0.45(18) . . . . ?
C65 C64 B1 C40 -25.46(15) . . . . ?
C65 C64 B1 C48 94.81(13) . . . . ?
C65 C64 B1 C56 -146.04(11) . . . . ?
C65 C66 C67 C68 0.13(19) . . . . ?
C65 C66 C71 F22 -46.79(17) . . . . ?
C65 C66 C71 F23 -167.90(12) . . . . ?
C65 C66 C71 F24 71.49(16) . . . . ?
C66 C67 C68 C69 -2.7(2) . . . . ?
C66 C67 C68 C70A 174.0(5) . . . . ?
C66 C67 C68 C70B 179.4(5) . . . . ?
C67 C66 C71 F22 135.27(14) . . . . ?
C67 C66 C71 F23 14.16(18) . . . . ?
C67 C66 C71 F24 -106.45(15) . . . . ?
C67 C68 C69 C64 2.9(2) . . . . ?
C67 C68 C70A F19 -160.2(5) . . . . ?
C67 C68 C70A F20A -39.5(9) . . . . ?
C67 C68 C70A F21A 76.6(8) . . . . ?
C67 C68 C70B F19 -153.7(5) . . . . ?
C67 C68 C70B F20B -29.3(10) . . . . ?
C67 C68 C70B F21B 92.3(8) . . . . ?
C69 C64 C65 C66 -2.11(17) . . . . ?
C69 C64 B1 C40 161.87(11) . . . . ?
C69 C64 B1 C48 -77.85(14) . . . . ?
C69 C64 B1 C56 41.30(15) . . . . ?
C69 C68 C70A F19 16.4(9) . . . . ?
C69 C68 C70A F20A 137.1(6) . . . . ?
C69 C68 C70A F21A -106.7(6) . . . . ?
C69 C68 C70B F19 28.3(9) . . . . ?
C69 C68 C70B F20B 152.7(6) . . . . ?
C69 C68 C70B F21B -85.7(7) . . . . ?
C70A C68 C69 C64 -173.6(5) . . . . ?
C70B C68 C69 C64 -179.2(5) . . . . ?
C71 C66 C67 C68 178.03(12) . . . . ?
B1 C40 C41 C42 -178.10(13) . . . . ?
B1 C40 C45 C44 177.61(12) . . . . ?
B1 C48 C49 C50 -177.62(12) . . . . ?
B1 C48 C53 C52 176.64(13) . . . . ?
B1 C56 C57 C58 -176.69(14) . . . . ?
B1 C56 C61 C60 177.37(18) . . . . ?
B1 C64 C65 C66 -175.15(11) . . . . ?
B1 C64 C69 C68 172.70(12) . . . . ?
C72 C73 C74 C75 178.1(5) . . . . ?
C72 C73 C78 C77 -179.0(5) . . . . ?
C73 C74 C75 C76 1.1(8) . . . . ?
C74 C73 C78 C77 -0.9(9) . . . . ?
C74 C75 C76 C77 -1.0(8) . . . . ?
C75 C76 C77 C78 0.0(9) . . . . ?
C76 C77 C78 C73 1.0(9) . . . . ?
C78 C73 C74 C75 -0.1(8) . . . . ?
