#------------------------------------------------------------------------------
#$Date: 2020-05-04 05:30:00 +0300 (Mon, 04 May 2020) $
#$Revision: 251441 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/47/4134735.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_4134735
loop_
_publ_author_name
'Garci, Amine'
'Beldjoudi, Yassine'
'Kodaimati, Mohamad S.'
'Hornick, Jessica E.'
'Nguyen, Minh T.'
'Cetin, M. Mustafa'
'Stern, Charlotte L.'
'Roy, Indranil'
'Weiss, Emily A.'
'Stoddart, J. Fraser'
_publ_section_title
;
 Mechanical-Bond-Induced Exciplex Fluorescence in an Anthracene-Based
 Homo[2]catenane.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7956
_journal_page_last               7967
_journal_paper_doi               10.1021/jacs.0c02128
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C64 H48 N4, 4(F6 P), 0.5(C2 H3 N)'
_chemical_formula_sum            'C65 H49.5 F24 N4.5 P4'
_chemical_formula_weight         1473.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           17
_space_group_name_Hall           'P 2c 2'
_space_group_name_H-M_alt        'P 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9331(7)
_cell_length_b                   14.1803(9)
_cell_length_c                   42.533(2)
_cell_measurement_reflns_used    7488
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.718
_cell_measurement_theta_min      3.704
_cell_volume                     7197.2(7)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2017)'
_computing_data_collection       'APEX2 V2017.3 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            28512
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        63.881
_diffrn_reflns_theta_max         63.881
_diffrn_reflns_theta_min         2.077
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    1.897
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       plate
_exptl_crystal_F_000             2988
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.022
_refine_diff_density_max         2.515
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.222
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.717
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         11178
_refine_ls_number_restraints     1863
_refine_ls_restrained_S_all      1.920
_refine_ls_R_factor_all          0.2299
_refine_ls_R_factor_gt           0.1971
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4554
_refine_ls_wR_factor_ref         0.4836
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                7529
_reflns_number_total             11178
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c02128_si_003.cif
_cod_data_source_block           cx1475
_cod_depositor_comments
'Adding full bibliography for 4134731--4134735.cif.'
_cod_original_formula_sum        'C65 H49.50 F24 N4.50 P4'
_cod_database_code               4134735
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.959
_shelx_estimated_absorpt_t_min   0.465
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.49(13)
 0.51(13)
2. 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
3. Restrained distances
 P1-F2 \\sim P1-F6 \\sim P1-F1 \\sim P1-F5 \\sim P1-F4 \\sim P1-F3 \\sim P3-F18
\\sim P3-F14 \\sim P3-F13 \\sim P3-
 F16 \\sim P3-F15 \\sim P3-F17 \\sim P4-F21 \\sim P4-F21_$1 \\sim P4-F19 \\sim
P4-F19_$1 \\sim P4-F20 \\sim P4-
 F20_$1 \\sim P5-F22 \\sim P5-F23 \\sim P5-F24 \\sim P5-F25 \\sim P5-F26 \\sim
P5-F27
 with sigma of 0.02
 F21-F19 \\sim F21-F19_$1 \\sim F21-F20 \\sim F21-F20_$1 \\sim F21_$1-F19 \\sim
F21_$1-F19_$1 ~
 F21_$1-F20 \\sim F21_$1-F20_$1 \\sim F19-F19_$1 \\sim F19-F20_$1 \\sim
F19_$1-F20 \\sim F18-F14 ~
 F18-F13 \\sim F18-F15 \\sim F18-F17 \\sim F14-F16 \\sim F14-F15 \\sim F13-F15
\\sim F13-F17 \\sim F16-F15
 \\sim F16-F17 \\sim F22-F25 \\sim F22-F26 \\sim F22-F27 \\sim F23-F24 \\sim
F23-F25 \\sim F23-F26 \\sim F23-
 F27 \\sim F24-F25 \\sim F24-F27 \\sim F25-F26 \\sim F26-F27 \\sim F2-F6 \\sim
F2-F5 \\sim F2-F4 \\sim F2-F3 ~
 F6-F1 \\sim F6-F5 \\sim F1-F5 \\sim F1-F4 \\sim F1-F3 \\sim F5-F4 \\sim F4-F3
 with sigma of 0.02
 C63-C58 \\sim C63-C62 \\sim C62-C61 \\sim C61-C60 \\sim C60-C59 \\sim C59-C58
 with sigma of 0.01
 C63-C61 \\sim C62-C60 \\sim C61-C59 \\sim C60-C58 \\sim C59-C63 \\sim C58-C62
 with sigma of 0.02
 C59-C60 \\sim C58-C59 \\sim C60-C61 \\sim C61-C62 \\sim C62-C63 \\sim C58-C63
 with sigma of 0.01
 P1-F2 \\sim P4-F20 \\sim P4-F20_$1 \\sim P5-F22 \\sim P5-F23 \\sim P5-F24
\\sim P5-F25 \\sim P5-F26 \\sim P5-
 F27 \\sim P1-F6 \\sim P1-F1 \\sim P1-F5 \\sim P1-F4 \\sim P1-F3 \\sim P3-F18
\\sim P3-F14 \\sim P3-F13 \\sim P3-
 F16 \\sim P3-F15 \\sim P3-F17 \\sim P4-F21 \\sim P4-F21_$1 \\sim P4-F19 \\sim
P4-F19_$1
 with sigma of 0.02
 F19-F21 \\sim F14-F15 \\sim F13-F15 \\sim F13-F17 \\sim F15-F16 \\sim F16-F17
\\sim F22-F25 \\sim F22-F26
 \\sim F22-F27 \\sim F23-F24 \\sim F23-F25 \\sim F23-F26 \\sim F23-F27 \\sim
F24-F25 \\sim F24-F27 \\sim F25-
 F26 \\sim F26-F27 \\sim F2-F6 \\sim F2-F5 \\sim F2-F4 \\sim F2-F3 \\sim F1-F6
\\sim F5-F6 \\sim F1-F5 \\sim F1-F4
 \\sim F1-F3 \\sim F4-F5 \\sim F3-F4 \\sim F21-F19_$1 \\sim F20-F21 \\sim
F21-F20_$1 \\sim F19-F21_$1 ~
 F21_$1-F19_$1 \\sim F20-F21_$1 \\sim F21_$1-F20_$1 \\sim F19-F19_$1 \\sim
F19-F20_$1 \\sim F20-
 F19_$1 \\sim F14-F18 \\sim F13-F18 \\sim F15-F18 \\sim F17-F18 \\sim F14-F16
 with sigma of 0.02
 C61-C63 \\sim C60-C62 \\sim C59-C61 \\sim C58-C60 \\sim C59-C63 \\sim C58-C62
 with sigma of 0.02
 C62-C63 \\sim C58-C63 \\sim C61-C62 \\sim C60-C61 \\sim C58-C59 \\sim C59-C60
 with sigma of 0.01
 P1-F6 \\sim P3-F16 \\sim P3-F15 \\sim P3-F17 \\sim P4-F21 \\sim P4-F21_$1
\\sim P4-F19 \\sim P4-F19_$1 ~
 P4-F20 \\sim P4-F20_$1 \\sim P5-F22 \\sim P5-F23 \\sim P5-F24 \\sim P5-F25
\\sim P5-F26 \\sim P5-F27 \\sim P1-
 F1 \\sim P1-F5 \\sim P1-F4 \\sim P1-F3 \\sim P3-F18 \\sim P3-F14 \\sim P3-F13
\\sim P1-F2
 with sigma of 0.02
 F21_$1-F20_$1 \\sim F4-F5 \\sim F3-F4 \\sim F19-F19_$1 \\sim F19-F20_$1 \\sim
F20-F19_$1 \\sim F14-
 F18 \\sim F13-F18 \\sim F15-F18 \\sim F17-F18 \\sim F14-F16 \\sim F14-F15
\\sim F13-F15 \\sim F13-F17 ~
 F15-F16 \\sim F16-F17 \\sim F22-F25 \\sim F22-F26 \\sim F22-F27 \\sim F23-F24
\\sim F23-F25 \\sim F23-F26
 \\sim F23-F27 \\sim F24-F25 \\sim F24-F27 \\sim F25-F26 \\sim F26-F27 \\sim
F2-F6 \\sim F2-F5 \\sim F2-F4 \\sim F2-
 F3 \\sim F1-F6 \\sim F5-F6 \\sim F1-F5 \\sim F1-F4 \\sim F1-F3 \\sim F19-F21
\\sim F21-F19_$1 \\sim F20-F21 ~
 F21-F20_$1 \\sim F19-F21_$1 \\sim F21_$1-F19_$1 \\sim F20-F21_$1
 with sigma of 0.02
 C58-C59 \\sim C59-C60 \\sim C60-C61 \\sim C61-C62 \\sim C58-C63 \\sim C62-C63
 with sigma of 0.01
 P1-F1 \\sim P1-F5 \\sim P1-F4 \\sim P1-F3 \\sim P3-F18 \\sim P3-F14 \\sim
P3-F13 \\sim P3-F16 \\sim P3-F15 ~
 P3-F17 \\sim P4-F21 \\sim P4-F21_$1 \\sim P4-F19 \\sim P4-F19_$1 \\sim P4-F20
\\sim P4-F20_$1 \\sim P5-F22
 \\sim P5-F23 \\sim P5-F24 \\sim P5-F25 \\sim P5-F26 \\sim P5-F27 \\sim P1-F6
\\sim P1-F2
 with sigma of 0.02
 F13-F15 \\sim F5-F6 \\sim F1-F5 \\sim F1-F4 \\sim F1-F3 \\sim F4-F5 \\sim
F3-F4 \\sim F13-F17 \\sim F15-F16 ~
 F16-F17 \\sim F22-F25 \\sim F22-F26 \\sim F22-F27 \\sim F23-F24 \\sim F23-F25
\\sim F23-F26 \\sim F23-F27
 \\sim F24-F25 \\sim F24-F27 \\sim F25-F26 \\sim F26-F27 \\sim F2-F6 \\sim
F2-F5 \\sim F2-F4 \\sim F2-F3 \\sim F1-
 F6 \\sim F19-F21 \\sim F21-F19_$1 \\sim F20-F21 \\sim F21-F20_$1 \\sim
F19-F21_$1 \\sim F21_$1-F19_$1
 \\sim F20-F21_$1 \\sim F21_$1-F20_$1 \\sim F14-F15 \\sim F19-F19_$1 \\sim
F19-F20_$1 \\sim F20-F19_$1
 \\sim F14-F18 \\sim F13-F18 \\sim F15-F18 \\sim F17-F18 \\sim F14-F16
 with sigma of 0.02
 C60-C62 \\sim C58-C60 \\sim C59-C63 \\sim C58-C62 \\sim C59-C61 \\sim C61-C63
 with sigma of 0.02
 C58-C63 \\sim C62-C63 \\sim C61-C62 \\sim C60-C61 \\sim C59-C60 \\sim C58-C59
 with sigma of 0.01
 P1-F1 \\sim P5-F22 \\sim P5-F23 \\sim P5-F24 \\sim P5-F25 \\sim P5-F26 \\sim
P5-F27 \\sim P1-F5 \\sim P1-F4 ~
 P1-F3 \\sim P3-F18 \\sim P3-F14 \\sim P3-F13 \\sim P3-F16 \\sim P3-F15 \\sim
P3-F17 \\sim P4-F21 \\sim P4-
 F21_$1 \\sim P4-F19 \\sim P4-F19_$1 \\sim P4-F20 \\sim P4-F20_$1 \\sim P1-F6
\\sim P1-F2
 with sigma of 0.02
 F5-F6 \\sim F1-F5 \\sim F1-F4 \\sim F1-F3 \\sim F4-F5 \\sim F3-F4 \\sim
F23-F27 \\sim F24-F25 \\sim F24-F27 ~
 F25-F26 \\sim F26-F27 \\sim F2-F6 \\sim F2-F5 \\sim F2-F4 \\sim F2-F3 \\sim
F1-F6 \\sim F19-F21 \\sim F21-
 F19_$1 \\sim F20-F21 \\sim F21-F20_$1 \\sim F19-F21_$1 \\sim F14-F15 \\sim
F13-F15 \\sim F13-F17 \\sim F15-
 F16 \\sim F16-F17 \\sim F22-F25 \\sim F22-F26 \\sim F22-F27 \\sim F23-F24
\\sim F23-F25 \\sim F23-F26 ~
 F21_$1-F19_$1 \\sim F20-F21_$1 \\sim F21_$1-F20_$1 \\sim F19-F19_$1 \\sim
F19-F20_$1 \\sim F20-
 F19_$1 \\sim F14-F18 \\sim F13-F18 \\sim F15-F18 \\sim F17-F18 \\sim F14-F16
 with sigma of 0.02
 C58-C60 \\sim C58-C62 \\sim C61-C63 \\sim C59-C63 \\sim C60-C62 \\sim C59-C61
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Others
 Fixed Sof: P3(0.5) F13(0.5) F14(0.5) F15(0.5) F16(0.5) F17(0.5) F18(0.5)
 H66A(0.5) H66B(0.5) H66C(0.5) P4(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C32(H32A,H32B), C57(H57A,H57B), C64(H64A,H64B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37),
 C39(H39), C41(H41), C43(H43), C44(H44), C46(H46), C48(H48), C50(H50), C51(H51),
  C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60), C62(H62), C63(H63)
6.c Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C)
;
_olex2_date_sample_data_collection 2019-01-07
_olex2_date_sample_submission    2019-01-02
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder'
_olex2_submission_original_sample_id cx1475
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'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
N1 N 0.190(2) 0.711(2) 0.3062(5) 0.100(5) Uani 1 1 d . U . . .
N2 N 0.634(2) 0.9836(16) 0.6390(5) 0.089(4) Uani 1 1 d . U . . .
N3 N 0.6968(12) 0.4978(13) 0.6410(3) 0.053(3) Uani 1 1 d . U . . .
N4 N 0.198(2) 0.272(2) 0.3104(6) 0.103(5) Uani 1 1 d . U . . .
C1 C 0.321(3) 0.701(2) 0.3075(6) 0.094(5) Uani 1 1 d . U . . .
H1 H 0.362624 0.683359 0.289309 0.113 Uiso 1 1 calc R . . . .
C2 C 0.371(3) 0.717(2) 0.3340(5) 0.087(5) Uani 1 1 d . U . . .
H2 H 0.447433 0.699864 0.337036 0.104 Uiso 1 1 calc R . . . .
C3 C 0.307(3) 0.7640(18) 0.3593(5) 0.077(4) Uani 1 1 d . U . . .
C4 C 0.190(3) 0.7736(18) 0.3582(6) 0.083(5) Uani 1 1 d . U . . .
H4 H 0.146482 0.781673 0.376694 0.099 Uiso 1 1 calc R . . . .
C5 C 0.138(3) 0.770(2) 0.3269(7) 0.098(5) Uani 1 1 d . U . . .
H5 H 0.073213 0.806415 0.321507 0.117 Uiso 1 1 calc R . . . .
C6 C 0.366(2) 0.7834(16) 0.3885(5) 0.071(4) Uani 1 1 d . U . . .
C7 C 0.485(2) 0.7801(14) 0.3881(5) 0.070(4) Uani 1 1 d . U . . .
H7 H 0.524707 0.763227 0.369500 0.084 Uiso 1 1 calc R . . . .
C8 C 0.542(2) 0.8023(13) 0.4154(5) 0.065(4) Uani 1 1 d . U . . .
H8 H 0.621154 0.804175 0.415874 0.079 Uiso 1 1 calc R . . . .
C9 C 0.475(2) 0.8230(11) 0.4441(4) 0.059(4) Uani 1 1 d . U . . .
C10 C 0.541(2) 0.8430(10) 0.4708(4) 0.056(4) Uani 1 1 d . U . . .
H10 H 0.620458 0.838372 0.471634 0.067 Uiso 1 1 calc R . . . .
C11 C 0.466(2) 0.8732(10) 0.4982(4) 0.057(3) Uani 1 1 d . U . . .
C12 C 0.526(3) 0.8954(12) 0.5271(5) 0.068(4) Uani 1 1 d . U . . .
H12 H 0.605563 0.888971 0.528311 0.081 Uiso 1 1 calc R . . . .
C13 C 0.465(3) 0.9261(13) 0.5528(5) 0.070(4) Uani 1 1 d . U . . .
C14 C 0.349(2) 0.9216(12) 0.5519(4) 0.066(4) Uani 1 1 d . U . . .
H14 H 0.304591 0.933974 0.570001 0.079 Uiso 1 1 calc R . . . .
C15 C 0.306(2) 0.9008(11) 0.5265(4) 0.065(4) Uani 1 1 d . U . . .
H15 H 0.225975 0.903014 0.526035 0.078 Uiso 1 1 calc R . . . .
C16 C 0.357(2) 0.8744(11) 0.4981(5) 0.060(3) Uani 1 1 d . U . . .
C17 C 0.303(2) 0.8542(13) 0.4711(5) 0.066(4) Uani 1 1 d . U . . .
H17 H 0.223843 0.857214 0.471053 0.079 Uiso 1 1 calc R . . . .
C18 C 0.361(2) 0.8273(13) 0.4411(5) 0.063(4) Uani 1 1 d . U . . .
C19 C 0.313(3) 0.7958(15) 0.4134(5) 0.073(4) Uani 1 1 d . U . . .
H19 H 0.235146 0.782959 0.413358 0.088 Uiso 1 1 calc R . . . .
C20 C 0.517(2) 0.9534(13) 0.5829(5) 0.069(4) Uani 1 1 d . U . . .
C21 C 0.635(2) 0.9835(17) 0.5849(5) 0.080(5) Uani 1 1 d . U . . .
H21 H 0.673062 0.994570 0.565522 0.096 Uiso 1 1 calc R . . . .
C22 C 0.694(3) 0.9967(19) 0.6108(5) 0.083(5) Uani 1 1 d . U . . .
H22 H 0.771022 1.013769 0.610416 0.100 Uiso 1 1 calc R . . . .
C23 C 0.523(3) 0.9596(17) 0.6381(6) 0.083(5) Uani 1 1 d . U . . .
H23 H 0.485383 0.944419 0.657141 0.100 Uiso 1 1 calc R . . . .
C24 C 0.466(3) 0.9571(14) 0.6107(5) 0.073(4) Uani 1 1 d . U . . .
H24 H 0.386731 0.958098 0.611293 0.088 Uiso 1 1 calc R . . . .
C25 C 0.691(3) 0.9665(19) 0.6688(6) 0.091(5) Uani 1 1 d . U . . .
H25A H 0.642599 0.984966 0.686630 0.109 Uiso 1 1 calc R . . . .
H25B H 0.761554 1.003425 0.669949 0.109 Uiso 1 1 calc R . . . .
C26 C 0.721(3) 0.8431(18) 0.6702(5) 0.078(4) Uani 1 1 d . U . . .
C27 C 0.815(2) 0.8010(16) 0.6543(5) 0.068(4) Uani 1 1 d . U . . .
H27 H 0.873095 0.840255 0.646471 0.082 Uiso 1 1 calc R . . . .
C28 C 0.8211(19) 0.7132(16) 0.6505(5) 0.065(4) Uani 1 1 d . U . . .
H28 H 0.868494 0.686192 0.634999 0.077 Uiso 1 1 calc R . . . .
C29 C 0.7508(18) 0.6533(16) 0.6716(5) 0.062(4) Uani 1 1 d . U . . .
C30 C 0.683(2) 0.6850(19) 0.6872(5) 0.073(4) Uani 1 1 d . U . . .
H30 H 0.634420 0.645106 0.698973 0.088 Uiso 1 1 calc R . . . .
C31 C 0.669(2) 0.7933(19) 0.6889(5) 0.077(5) Uani 1 1 d . U . . .
H31 H 0.621560 0.821078 0.704256 0.092 Uiso 1 1 calc R . . . .
C32 C 0.7561(17) 0.5510(15) 0.6685(4) 0.056(4) Uani 1 1 d . U . . .
H32A H 0.726225 0.524155 0.688344 0.067 Uiso 1 1 calc R . . . .
H32B H 0.836413 0.533781 0.667643 0.067 Uiso 1 1 calc R . . . .
C33 C 0.7501(14) 0.5012(14) 0.6127(3) 0.049(3) Uani 1 1 d . U . . .
H33 H 0.826310 0.520279 0.611817 0.059 Uiso 1 1 calc R . . . .
C34 C 0.6968(16) 0.4780(14) 0.5864(4) 0.054(3) Uani 1 1 d . U . . .
H34 H 0.736382 0.478020 0.567054 0.064 Uiso 1 1 calc R . . . .
C35 C 0.5907(17) 0.4553(12) 0.5868(4) 0.050(3) Uani 1 1 d . U . . .
C36 C 0.5313(19) 0.4659(13) 0.6154(4) 0.056(4) Uani 1 1 d . U . . .
H36 H 0.453142 0.453320 0.615953 0.068 Uiso 1 1 calc R . . . .
C37 C 0.5845(14) 0.4938(12) 0.6421(3) 0.042(3) Uani 1 1 d . U . . .
H37 H 0.544227 0.509678 0.660623 0.051 Uiso 1 1 calc R . . . .
C38 C 0.5265(14) 0.4277(10) 0.5580(4) 0.039(3) Uani 1 1 d . U . . .
C39 C 0.5860(16) 0.4004(11) 0.5320(4) 0.044(3) Uani 1 1 d . U . . .
H39 H 0.665440 0.397918 0.532946 0.053 Uiso 1 1 calc R . . . .
C40 C 0.5254(14) 0.3734(10) 0.5010(4) 0.040(3) Uani 1 1 d . U . . .
C41 C 0.5860(17) 0.3463(11) 0.4777(4) 0.045(3) Uani 1 1 d . U . . .
H41 H 0.665320 0.341473 0.478551 0.054 Uiso 1 1 calc R . . . .
C42 C 0.5199(17) 0.3238(11) 0.4496(4) 0.047(3) Uani 1 1 d . U . . .
C43 C 0.5828(19) 0.2954(12) 0.4204(4) 0.056(4) Uani 1 1 d . U . . .
H43 H 0.661382 0.284891 0.420788 0.067 Uiso 1 1 calc R . . . .
C44 C 0.5249(19) 0.2856(12) 0.3941(4) 0.055(4) Uani 1 1 d . U . . .
H44 H 0.565120 0.278886 0.374978 0.066 Uiso 1 1 calc R . . . .
C45 C 0.4078(19) 0.2845(11) 0.3928(4) 0.054(3) Uani 1 1 d . U . . .
C46 C 0.3478(17) 0.3006(10) 0.4205(4) 0.044(3) Uani 1 1 d . U . . .
H46 H 0.268259 0.297551 0.421038 0.052 Uiso 1 1 calc R . . . .
C47 C 0.4121(16) 0.3220(10) 0.4483(3) 0.039(3) Uani 1 1 d . U . . .
C48 C 0.3457(15) 0.3441(10) 0.4755(3) 0.039(3) Uani 1 1 d . U . . .
H48 H 0.266120 0.341860 0.474980 0.047 Uiso 1 1 calc R . . . .
C49 C 0.4048(14) 0.3692(9) 0.5031(4) 0.037(3) Uani 1 1 d . U . . .
C50 C 0.3434(15) 0.3921(10) 0.5300(3) 0.038(3) Uani 1 1 d . U . . .
H50 H 0.264017 0.387453 0.530139 0.046 Uiso 1 1 calc R . . . .
C51 C 0.4035(14) 0.4229(10) 0.5578(3) 0.037(3) Uani 1 1 d . U . . .
H51 H 0.362789 0.440318 0.576074 0.045 Uiso 1 1 calc R . . . .
C52 C 0.340(2) 0.2694(15) 0.3645(5) 0.064(4) Uani 1 1 d . U . . .
C53 C 0.371(2) 0.2968(17) 0.3344(5) 0.075(4) Uani 1 1 d . U . . .
H53 H 0.445577 0.318671 0.331055 0.090 Uiso 1 1 calc R . . . .
C54 C 0.297(3) 0.293(2) 0.3088(6) 0.088(5) Uani 1 1 d . U . . .
H54 H 0.325950 0.308501 0.288623 0.105 Uiso 1 1 calc R . . . .
C55 C 0.161(3) 0.241(2) 0.3373(6) 0.093(5) Uani 1 1 d . U . . .
H55 H 0.083440 0.227908 0.340338 0.112 Uiso 1 1 calc R . . . .
C56 C 0.242(2) 0.2270(18) 0.3628(5) 0.076(5) Uani 1 1 d . U . . .
H56 H 0.222925 0.184306 0.379122 0.092 Uiso 1 1 calc R . . . .
C57 C 0.147(3) 0.296(3) 0.2758(6) 0.107(6) Uani 1 1 d . U . . .
H57A H 0.202787 0.284594 0.259077 0.128 Uiso 1 1 calc R . . . .
H57B H 0.079122 0.257030 0.271400 0.128 Uiso 1 1 calc R . . . .
C58 C 0.118(2) 0.3958(19) 0.2785(4) 0.109(5) Uani 1 1 d D U . . .
C59 C 0.151(2) 0.4444(19) 0.2516(4) 0.110(6) Uani 1 1 d D U . . .
H59 H 0.167294 0.410980 0.232798 0.132 Uiso 1 1 calc R . . . .
C60 C 0.159(2) 0.5422(18) 0.2524(4) 0.105(6) Uani 1 1 d D U . . .
H60 H 0.198120 0.575058 0.236400 0.127 Uiso 1 1 calc R . . . .
C61 C 0.108(2) 0.5918(18) 0.2770(4) 0.107(5) Uani 1 1 d D U . . .
C62 C 0.076(2) 0.5421(18) 0.3038(4) 0.111(6) Uani 1 1 d D U . . .
H62 H 0.059932 0.575115 0.322681 0.133 Uiso 1 1 calc R . . . .
C63 C 0.067(2) 0.4447(19) 0.3029(4) 0.105(6) Uani 1 1 d D U . . .
H63 H 0.025987 0.411947 0.318648 0.126 Uiso 1 1 calc R . . . .
C64 C 0.118(3) 0.704(3) 0.2803(6) 0.103(5) Uani 1 1 d . U . . .
H64A H 0.151525 0.733000 0.261280 0.123 Uiso 1 1 calc R . . . .
H64B H 0.044521 0.733769 0.284564 0.123 Uiso 1 1 calc R . . . .
P3 P 0.3503(13) 1.0143(14) 0.2773(3) 0.135(7) Uani 0.5 1 d D U . . .
F13 F 0.443(2) 1.089(2) 0.2833(8) 0.162(12) Uani 0.5 1 d D U . . .
F14 F 0.259(2) 0.940(3) 0.2709(7) 0.162(13) Uani 0.5 1 d D U . . .
F15 F 0.432(3) 0.936(2) 0.2889(6) 0.153(12) Uani 0.5 1 d D U . . .
F16 F 0.307(3) 1.026(3) 0.3116(4) 0.159(12) Uani 0.5 1 d D U . . .
F17 F 0.269(3) 1.093(3) 0.2666(6) 0.158(12) Uani 0.5 1 d D U . . .
F18 F 0.393(2) 1.004(2) 0.2431(4) 0.136(11) Uani 0.5 1 d D U . . .
P1 P 0.0911(5) 0.5014(7) 0.40073(12) 0.103(3) Uani 1 1 d D U . . .
F1 F 0.1979(8) 0.5019(12) 0.3801(2) 0.101(5) Uani 1 1 d D U . . .
F2 F -0.0184(8) 0.5053(11) 0.4219(2) 0.089(4) Uani 1 1 d D U . . .
F3 F 0.1417(14) 0.4278(15) 0.4230(4) 0.155(8) Uani 1 1 d D U . . .
F4 F 0.1420(12) 0.5813(14) 0.4218(3) 0.145(7) Uani 1 1 d D U . . .
F5 F 0.0374(12) 0.5782(11) 0.3790(3) 0.115(6) Uani 1 1 d D U . . .
F6 F 0.0339(13) 0.4256(12) 0.3795(3) 0.117(6) Uani 1 1 d D U . . .
P2 P 0.0462(6) 1.0039(6) 0.40128(13) 0.0819(18) Uani 1 1 d . U . . .
F7 F 0.1676(9) 1.0065(10) 0.3845(3) 0.070(3) Uani 1 1 d . U . . .
F8 F -0.0715(13) 1.0377(15) 0.4167(3) 0.111(6) Uani 1 1 d . U . . .
F9 F 0.087(2) 0.9234(17) 0.4217(5) 0.133(7) Uani 1 1 d . U . . .
F10 F 0.0926(19) 1.0663(18) 0.4272(4) 0.138(7) Uani 1 1 d . U . . .
F11 F 0.0094(16) 1.0937(14) 0.3763(4) 0.112(6) Uani 1 1 d . U . . .
F12 F -0.0015(19) 0.9456(17) 0.3760(5) 0.139(7) Uani 1 1 d . U . . .
P5 P 0.7676(6) 0.7432(4) 0.3302(2) 0.091(2) Uani 1 1 d D U . . .
F22 F 0.8567(16) 0.8136(11) 0.3443(4) 0.144(7) Uani 1 1 d D U . . .
F23 F 0.6573(13) 0.6889(10) 0.3181(4) 0.127(6) Uani 1 1 d D U . . .
F24 F 0.8241(19) 0.6431(11) 0.3270(5) 0.169(9) Uani 1 1 d D U . . .
F25 F 0.7359(16) 0.7187(11) 0.3640(3) 0.127(6) Uani 1 1 d D U . . .
F26 F 0.6873(14) 0.8338(8) 0.3307(5) 0.142(7) Uani 1 1 d D U . . .
F27 F 0.7952(16) 0.7693(10) 0.2969(3) 0.130(7) Uani 1 1 d D U . . .
N13 N 0.833(3) 0.500000 0.500000 0.082(7) Uani 1 2 d S TU P . .
C65 C 0.927(2) 0.500000 0.500000 0.041(4) Uani 1 2 d S TU P . .
C66 C 1.046(2) 0.500000 0.500000 0.046(5) Uani 1 2 d S TU P . .
H66A H 1.073099 0.475918 0.479815 0.069 Uiso 0.5 1 calc GR . . A -1
H66B H 1.073100 0.459609 0.517046 0.069 Uiso 0.5 1 calc GR . . A -1
H66C H 1.073100 0.564474 0.503139 0.069 Uiso 0.5 1 calc GR . . A -1
P4 P 0.5007(11) 0.4975(6) 0.2499(3) 0.074(3) Uani 0.5 1 d D U . B -1
F19 F 0.5916(8) 0.5723(9) 0.2532(4) 0.154(8) Uani 1 1 d D U . B -1
F20 F 0.4152(17) 0.4168(11) 0.2467(4) 0.156(8) Uani 1 1 d D U . B -1
F21 F 0.4825(15) 0.4977(10) 0.2860(2) 0.130(6) Uani 1 1 d D U . B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
C5 N1 C1 119(3) . . ?
C5 N1 C64 106(3) . . ?
C64 N1 C1 129(2) . . ?
C22 N2 C25 122(3) . . ?
C23 N2 C22 120(2) . . ?
C23 N2 C25 116(2) . . ?
C33 N3 C32 115.7(15) . . ?
C37 N3 C32 116.4(14) . . ?
C37 N3 C33 120.0(13) . . ?
C54 N4 C55 118(3) . . ?
C54 N4 C57 105(3) . . ?
C55 N4 C57 137(3) . . ?
N1 C1 H1 120.9 . . ?
C2 C1 N1 118(3) . . ?
C2 C1 H1 120.9 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118(3) . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 122(2) . . ?
C4 C3 C6 120(2) . . ?
C6 C3 C2 117(3) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 117(3) . . ?
C5 C4 H4 121.6 . . ?
N1 C5 C4 114(3) . . ?
N1 C5 H5 122.9 . . ?
C4 C5 H5 122.9 . . ?
C7 C6 C3 118(2) . . ?
C19 C6 C3 120(3) . . ?
C19 C6 C7 121(2) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118(2) . . ?
C8 C7 H7 121.0 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 119(2) . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 114(2) . . ?
C18 C9 C8 118(2) . . ?
C18 C9 C10 128.4(18) . . ?
C9 C10 H10 125.0 . . ?
C9 C10 C11 110(2) . . ?
C11 C10 H10 125.0 . . ?
C12 C11 C10 114(2) . . ?
C16 C11 C10 126(2) . . ?
C16 C11 C12 119.5(19) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 C11 118(3) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 C20 122(3) . . ?
C14 C13 C12 120(2) . . ?
C14 C13 C20 118(2) . . ?
C13 C14 H14 121.5 . . ?
C15 C14 C13 117(2) . . ?
C15 C14 H14 121.5 . . ?
C14 C15 H15 115.4 . . ?
C14 C15 C16 129(3) . . ?
C16 C15 H15 115.4 . . ?
C11 C16 C15 116(2) . . ?
C11 C16 C17 118(2) . . ?
C17 C16 C15 125(3) . . ?
C16 C17 H17 118.0 . . ?
C16 C17 C18 124(3) . . ?
C18 C17 H17 118.0 . . ?
C9 C18 C17 113(2) . . ?
C9 C18 C19 119(2) . . ?
C19 C18 C17 128(3) . . ?
C6 C19 C18 124(3) . . ?
C6 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
C21 C20 C13 122(2) . . ?
C24 C20 C13 126(3) . . ?
C24 C20 C21 112(2) . . ?
C20 C21 H21 116.7 . . ?
C22 C21 C20 126.6(19) . . ?
C22 C21 H21 116.7 . . ?
N2 C22 H22 122.4 . . ?
C21 C22 N2 115(3) . . ?
C21 C22 H22 122.4 . . ?
N2 C23 H23 119.4 . . ?
C24 C23 N2 121(2) . . ?
C24 C23 H23 119.4 . . ?
C20 C24 C23 123(3) . . ?
C20 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
N2 C25 H25A 110.4 . . ?
N2 C25 H25B 110.4 . . ?
N2 C25 C26 106(2) . . ?
H25A C25 H25B 108.6 . . ?
C26 C25 H25A 110.4 . . ?
C26 C25 H25B 110.4 . . ?
C27 C26 C25 123.0(19) . . ?
C31 C26 C25 119(2) . . ?
C31 C26 C27 117(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121(2) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 121.5 . . ?
C27 C28 C29 117(2) . . ?
C29 C28 H28 121.5 . . ?
C30 C29 C28 122(2) . . ?
C30 C29 C32 118(2) . . ?
C32 C29 C28 119.2(19) . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 120(2) . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 119(3) . . ?
C26 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
N3 C32 H32A 106.9 . . ?
N3 C32 H32B 106.9 . . ?
C29 C32 N3 121.9(17) . . ?
C29 C32 H32A 106.9 . . ?
C29 C32 H32B 106.9 . . ?
H32A C32 H32B 106.7 . . ?
N3 C33 H33 119.6 . . ?
C34 C33 N3 120.8(17) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(17) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 117.9(18) . . ?
C34 C35 C38 123.4(16) . . ?
C36 C35 C38 118.3(17) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(19) . . ?
C37 C36 H36 119.5 . . ?
N3 C37 C36 116.7(16) . . ?
N3 C37 H37 121.7 . . ?
C36 C37 H37 121.7 . . ?
C39 C38 C35 118.0(16) . . ?
C39 C38 C51 120.0(16) . . ?
C51 C38 C35 121.9(14) . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 120.9(16) . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 117.8(16) . . ?
C41 C40 C49 126.7(17) . . ?
C49 C40 C39 114.9(15) . . ?
C40 C41 H41 123.5 . . ?
C40 C41 C42 113.0(18) . . ?
C42 C41 H41 123.5 . . ?
C41 C42 C43 117.6(18) . . ?
C47 C42 C41 125.3(16) . . ?
C47 C42 C43 117.0(17) . . ?
C42 C43 H43 121.1 . . ?
C44 C43 C42 117.8(19) . . ?
C44 C43 H43 121.1 . . ?
C43 C44 H44 118.1 . . ?
C43 C44 C45 123.9(19) . . ?
C45 C44 H44 118.1 . . ?
C44 C45 C46 118.5(18) . . ?
C44 C45 C52 126.0(18) . . ?
C46 C45 C52 116(2) . . ?
C45 C46 H46 121.6 . . ?
C45 C46 C47 116.9(18) . . ?
C47 C46 H46 121.6 . . ?
C42 C47 C46 124.9(16) . . ?
C42 C47 C48 120.7(16) . . ?
C48 C47 C46 114.3(17) . . ?
C47 C48 H48 121.7 . . ?
C49 C48 C47 116.6(16) . . ?
C49 C48 H48 121.7 . . ?
C48 C49 C40 117.0(16) . . ?
C50 C49 C40 124.4(16) . . ?
C50 C49 C48 118.5(15) . . ?
C49 C50 H50 120.7 . . ?
C49 C50 C51 118.6(16) . . ?
C51 C50 H50 120.7 . . ?
C38 C51 H51 119.6 . . ?
C50 C51 C38 120.9(14) . . ?
C50 C51 H51 119.6 . . ?
C53 C52 C45 124(2) . . ?
C56 C52 C45 127.2(19) . . ?
C56 C52 C53 108(2) . . ?
C52 C53 H53 118.9 . . ?
C52 C53 C54 122(3) . . ?
C54 C53 H53 118.9 . . ?
N4 C54 C53 125(3) . . ?
N4 C54 H54 117.5 . . ?
C53 C54 H54 117.5 . . ?
N4 C55 H55 121.0 . . ?
N4 C55 C56 118(3) . . ?
C56 C55 H55 121.0 . . ?
C52 C56 C55 124(2) . . ?
C52 C56 H56 117.8 . . ?
C55 C56 H56 117.8 . . ?
N4 C57 H57A 111.3 . . ?
N4 C57 H57B 111.3 . . ?
H57A C57 H57B 109.2 . . ?
C58 C57 N4 102(2) . . ?
C58 C57 H57A 111.3 . . ?
C58 C57 H57B 111.3 . . ?
C59 C58 C57 111(2) . . ?
C63 C58 C57 130(2) . . ?
C63 C58 C59 119.3(12) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 C58 119.5(12) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 H60 120.3 . . ?
C59 C60 C61 119.4(12) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 C64 122.1(19) . . ?
C62 C61 C60 118.5(12) . . ?
C62 C61 C64 116.9(17) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.3(12) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 H63 120.6 . . ?
C62 C63 C58 118.9(12) . . ?
C62 C63 H63 120.6 . . ?
N1 C64 C61 101(2) . . ?
N1 C64 H64A 111.6 . . ?
N1 C64 H64B 111.6 . . ?
C61 C64 H64A 111.6 . . ?
C61 C64 H64B 111.6 . . ?
H64A C64 H64B 109.4 . . ?
F13 P3 F15 88.9(11) . . ?
F13 P3 F16 90.5(19) . . ?
F14 P3 F13 179.0(18) . . ?
F14 P3 F15 90.5(12) . . ?
F14 P3 F16 90.3(13) . . ?
F14 P3 F17 90(2) . . ?
F14 P3 F18 89.8(11) . . ?
F15 P3 F16 89.1(10) . . ?
F17 P3 F13 90.6(13) . . ?
F17 P3 F15 178.5(13) . . ?
F17 P3 F16 89.5(10) . . ?
F17 P3 F18 90.0(10) . . ?
F18 P3 F13 89.4(12) . . ?
F18 P3 F15 91.4(10) . . ?
F18 P3 F16 179.5(14) . . ?
F1 P1 F2 177.7(10) . . ?
F1 P1 F4 90.1(7) . . ?
F1 P1 F5 90.0(7) . . ?
F1 P1 F6 92.0(7) . . ?
F3 P1 F1 91.7(8) . . ?
F3 P1 F2 89.9(7) . . ?
F3 P1 F4 89.2(8) . . ?
F3 P1 F5 177.9(9) . . ?
F3 P1 F6 93.6(12) . . ?
F4 P1 F2 88.3(7) . . ?
F5 P1 F2 88.4(7) . . ?
F5 P1 F4 89.5(9) . . ?
F6 P1 F2 89.5(7) . . ?
F6 P1 F4 176.5(11) . . ?
F6 P1 F5 87.6(8) . . ?
F7 P2 F8 161.4(11) . . ?
F7 P2 F11 86.4(9) . . ?
F8 P2 F11 79.1(10) . . ?
F9 P2 F7 89.0(10) . . ?
F9 P2 F8 105.6(12) . . ?
F9 P2 F10 84.5(14) . . ?
F9 P2 F11 175.3(12) . . ?
F10 P2 F7 88.9(11) . . ?
F10 P2 F8 81.3(11) . . ?
F10 P2 F11 96.4(13) . . ?
F12 P2 F7 92.1(10) . . ?
F12 P2 F8 97.3(12) . . ?
F12 P2 F9 97.0(16) . . ?
F12 P2 F10 178.2(15) . . ?
F12 P2 F11 82.3(13) . . ?
F22 P5 F23 167.4(10) . . ?
F22 P5 F26 83.7(8) . . ?
F24 P5 F22 108.3(13) . . ?
F24 P5 F23 83.8(9) . . ?
F24 P5 F26 168.1(12) . . ?
F25 P5 F22 87.2(8) . . ?
F25 P5 F23 89.5(8) . . ?
F25 P5 F24 89.0(8) . . ?
F25 P5 F26 91.2(8) . . ?
F26 P5 F23 84.3(8) . . ?
F27 P5 F22 93.1(8) . . ?
F27 P5 F23 89.7(8) . . ?
F27 P5 F24 92.7(8) . . ?
F27 P5 F25 178.1(10) . . ?
F27 P5 F26 87.0(8) . . ?
N13 C65 C66 180.000(17) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
F19 P4 F20 176.0(15) . . ?
F19 P4 F21 90.5(8) . . ?
F20 P4 F21 89.8(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.58(4) . ?
N1 C5 1.36(4) . ?
N1 C64 1.40(4) . ?
N2 C22 1.41(3) . ?
N2 C23 1.37(4) . ?
N2 C25 1.46(4) . ?
N3 C32 1.56(2) . ?
N3 C33 1.36(2) . ?
N3 C37 1.34(2) . ?
N4 C54 1.22(4) . ?
N4 C55 1.30(4) . ?
N4 C57 1.63(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.30(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.48(4) . ?
C3 C4 1.40(4) . ?
C3 C6 1.46(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.47(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.42(4) . ?
C6 C19 1.24(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.38(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.48(3) . ?
C9 C10 1.41(3) . ?
C9 C18 1.37(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.53(3) . ?
C11 C12 1.46(3) . ?
C11 C16 1.30(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.39(3) . ?
C13 C14 1.38(4) . ?
C13 C20 1.48(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.23(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.41(3) . ?
C16 C17 1.35(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.50(3) . ?
C18 C19 1.38(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.48(4) . ?
C20 C24 1.33(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.32(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.35(4) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.79(4) . ?
C26 C27 1.44(4) . ?
C26 C31 1.23(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.26(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.49(3) . ?
C29 C30 1.14(3) . ?
C29 C32 1.46(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.55(4) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34 1.33(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.31(3) . ?
C35 C36 1.42(3) . ?
C35 C38 1.50(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.36(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.37(2) . ?
C38 C51 1.47(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.55(2) . ?
C40 C41 1.29(3) . ?
C40 C49 1.44(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.46(3) . ?
C42 C43 1.51(3) . ?
C42 C47 1.29(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.32(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.40(3) . ?
C45 C46 1.40(3) . ?
C45 C52 1.47(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.44(2) . ?
C47 C48 1.44(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.42(2) . ?
C49 C50 1.40(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.45(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.39(3) . ?
C52 C56 1.31(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.41(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.47(3) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.47(4) . ?
C58 C59 1.391(14) . ?
C58 C63 1.391(14) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(14) . ?
C60 H60 0.9500 . ?
C60 C61 1.399(14) . ?
C61 C62 1.391(14) . ?
C61 C64 1.61(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.386(14) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
P3 F13 1.552(18) . ?
P3 F14 1.542(18) . ?
P3 F15 1.556(16) . ?
P3 F16 1.558(17) . ?
P3 F17 1.544(17) . ?
P3 F18 1.548(15) . ?
P1 F1 1.547(10) . ?
P1 F2 1.586(10) . ?
P1 F3 1.533(13) . ?
P1 F4 1.566(13) . ?
P1 F5 1.565(13) . ?
P1 F6 1.562(13) . ?
P2 F7 1.616(14) . ?
P2 F8 1.624(15) . ?
P2 F9 1.517(19) . ?
P2 F10 1.519(16) . ?
P2 F11 1.717(19) . ?
P2 F12 1.469(18) . ?
P5 F22 1.578(13) . ?
P5 F23 1.609(13) . ?
P5 F24 1.577(13) . ?
P5 F25 1.527(13) . ?
P5 F26 1.603(12) . ?
P5 F27 1.499(14) . ?
N13 C65 1.12(4) . ?
C65 C66 1.42(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
P4 F19 1.523(13) . ?
P4 F20 1.540(14) . ?
P4 F21 1.551(16) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(13)
2 0.51(13)
