#------------------------------------------------------------------------------
#$Date: 2025-09-10 01:24:03 +0300 (Wed, 10 Sep 2025) $
#$Revision: 302079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/56/1575657.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_1575657
loop_
_publ_author_name
'Liu, Shihua'
'Zheng, Shunlin'
'Lin, Jieli'
'Grützmacher, Hansjörg'
'Su, Cheng-Yong'
'Li, Zhongshu'
_publ_section_title
;
 Büchner-Type Ring Expansion of Aromatic Main-Group Biradicaloids Toward
 Phosphorus Radical-Derived NIR-II Photothermal Materials
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC06158J
_journal_year                    2025
_chemical_formula_moiety         'C57 H74 Cl N4 P2, Cl, 4(C6 H5 F)'
_chemical_formula_sum            'C81 H94 Cl2 F4 N4 P2'
_chemical_formula_weight         1332.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-06-14 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.9060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.01290(10)
_cell_length_b                   24.51340(10)
_cell_length_c                   24.10330(10)
_cell_measurement_reflns_used    45893
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.9020
_cell_measurement_theta_min      2.5990
_cell_volume                     7494.49(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  65.00   0.50    2.00    --    0.00  38.00 -90.00   70
  2  ω     -9.00  22.00   0.50    2.00    --    0.00  38.00 -90.00   62
  3  ω    -29.00  11.00   0.50    2.00    --    0.00 -57.00-120.00   80
  4  ω    -89.00  17.00   0.50    2.00    --    0.00 -19.00   0.00  212
  5  ω     31.00  77.00   0.50    2.00    --    0.00  57.00  90.00   92
  6  ω    -87.00  17.00   0.50    2.00    --    0.00 -38.00 120.00  208
  7  ω    103.00 129.00   0.50    8.00    --   95.20  30.00 120.00   52
  8  ω     17.00 126.00   0.50    8.00    --   95.20 -82.00-180.00  218
  9  ω     32.00  73.00   0.50    8.00    --   95.20 -45.00 -60.00   82
 10  ω     80.00 185.00   0.50    8.00    --   95.20  30.00  30.00  210
 11  ω     78.00 103.00   0.50    8.00    --   95.20 -82.00 120.00   50
 12  ω     66.00 126.00   0.50    8.00    --   95.20 -82.00 -90.00  120
 13  ω     79.00 171.00   0.50    8.00    --   95.20  30.00 -60.00  184
 14  ω     35.00 119.00   0.50    8.00    --   95.20 -82.00  60.00  168
 15  ω     87.00 123.00   0.50    8.00    --   95.20 -82.00-120.00   72
 16  ω    135.00 174.00   0.50    8.00    --   95.20  30.00  60.00   78
 17  ω     15.00  40.00   0.50    8.00    --   95.20 -82.00-120.00   50
 18  ω     71.00 104.00   0.50    8.00    --   95.20 -61.00  60.00   66
 19  ω     14.00 116.00   0.50    8.00    --   95.20 -61.00-180.00  204
 20  ω     81.00 173.00   0.50    8.00    --   95.20  30.00 -30.00  184
 21  ω     27.00  64.00   0.50    8.00    --   95.20 -61.00  60.00   74
 22  ω     94.00 120.00   0.50    8.00    --   95.20 -82.00  30.00   52
 23  ω     43.00 126.00   0.50    8.00    --   95.20 -82.00 -30.00  166
 24  ω     80.00 129.00   0.50    8.00    --   95.20  30.00  60.00   98
 25  ω     78.00 103.00   0.50    8.00    --   95.20 -82.00 129.47   50
 26  ω     77.00 102.00   0.50    8.00    --   95.20 -82.00 150.00   50
 27  ω     10.00  59.00   0.50    8.00    --   95.20 -82.00 129.47   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0556030000
_diffrn_orient_matrix_UB_12      0.0121713000
_diffrn_orient_matrix_UB_13      -0.0487593000
_diffrn_orient_matrix_UB_21      0.0340274000
_diffrn_orient_matrix_UB_22      0.0562379000
_diffrn_orient_matrix_UB_23      0.0263301000
_diffrn_orient_matrix_UB_31      0.1024332000
_diffrn_orient_matrix_UB_32      -0.0253009000
_diffrn_orient_matrix_UB_33      0.0350661000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            86312
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.253
_diffrn_reflns_theta_min         2.605
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.366
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         15053
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0573
_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)+(0.0898P)²+5.5450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1642
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13543
_reflns_number_total             15053
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06158j2.cif
_cod_data_source_block           2b
_cod_database_code               1575657
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.855
_shelx_estimated_absorpt_t_min   0.794
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Rigid bond restraints
 F2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
4. Others
 Fixed Sof: F3(0.5) C69(0.5) C70(0.5) H70(0.5) C71(0.5) H71(0.5) C72(0.5)
 H72(0.5) C73(0.5) H73(0.5) C74(0.5) H74(0.5) H76(0.6) H79(0.4) F4(0.4) F5(0.6)
 F6(0.5) C81(0.5) H81(0.5) C82(0.5) C83(0.5) H83(0.5) C84(0.5) H84(0.5)
 C85(0.5) H85(0.5) C86(0.5) H86(0.5)
5.a Free rotating group:
 F3(C69,C70,C71,C72,C73,C74), F6(C81,C82,C83,C84,C85,C86)
5.b Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C29(H29), C32(H32), C41(H41), C44(H44), C53(H53), C56(H56)
5.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
5.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C24(H24),
 C25(H25), C26(H26), C36(H36), C37(H37), C38(H38), C48(H48), C49(H49), C50(H50),
  C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76),
 C77(H77), C78(H78), C79(H79), C80(H80), C024(H024), C65(H65), C66(H66),
 C67(H67), C68(H68), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C81(H81),
  C83(H83), C84(H84), C85(H85), C86(H86)
5.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,
 H33B,H33C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C45(H45A,H45B,H45C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C57(H57A,H57B,H57C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.492
_oxdiff_exptl_absorpt_empirical_full_min 0.712
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.53888(14) 0.59266(7) 0.71177(9) 0.0283(4) Uani 1 1 d . . . . .
C2 C 0.48192(14) 0.63801(7) 0.72471(8) 0.0266(4) Uani 1 1 d . . . . .
C3 C 0.64923(14) 0.51653(7) 0.70425(8) 0.0281(4) Uani 1 1 d . . . . .
C4 C 0.71946(14) 0.47339(7) 0.70107(8) 0.0258(4) Uani 1 1 d . . . . .
C5 C 0.43508(16) 0.50326(9) 0.64105(10) 0.0384(5) Uani 1 1 d . . . . .
H5A H 0.429515 0.463053 0.637837 0.046 Uiso 1 1 calc R U . . .
H5B H 0.362977 0.517620 0.638198 0.046 Uiso 1 1 calc R U . . .
C6 C 0.35205(15) 0.69283(8) 0.74134(9) 0.0315(4) Uani 1 1 d . . . . .
H6 H 0.284701 0.704940 0.745296 0.038 Uiso 1 1 calc R U . . .
C7 C 0.44066(15) 0.72265(8) 0.74981(9) 0.0316(4) Uani 1 1 d . . . . .
H7 H 0.447586 0.759927 0.760794 0.038 Uiso 1 1 calc R U . . .
C8 C 0.79322(16) 0.39011(8) 0.69926(9) 0.0350(4) Uani 1 1 d . . . . .
H8 H 0.802059 0.351629 0.700045 0.042 Uiso 1 1 calc R U . . .
C9 C 0.86581(16) 0.42737(8) 0.69440(10) 0.0352(4) Uani 1 1 d . . . . .
H9 H 0.935528 0.420040 0.690494 0.042 Uiso 1 1 calc R U . . .
C10 C 0.62938(14) 0.70500(7) 0.74566(9) 0.0301(4) Uani 1 1 d . . . . .
C11 C 0.69320(16) 0.70760(8) 0.80053(10) 0.0367(4) Uani 1 1 d . . . . .
C12 C 0.79905(17) 0.72116(10) 0.80454(12) 0.0472(6) Uani 1 1 d . . . . .
H12 H 0.845492 0.723330 0.840988 0.057 Uiso 1 1 calc R U . . .
C13 C 0.83720(18) 0.73142(10) 0.75672(13) 0.0514(6) Uani 1 1 d . . . . .
H13 H 0.909722 0.739807 0.760554 0.062 Uiso 1 1 calc R U . . .
C14 C 0.77135(18) 0.72967(9) 0.70334(12) 0.0451(6) Uani 1 1 d . . . . .
H14 H 0.798708 0.737755 0.670878 0.054 Uiso 1 1 calc R U . . .
C15 C 0.66500(16) 0.71619(8) 0.69630(10) 0.0346(4) Uani 1 1 d . . . . .
C16 C 0.5275(2) 0.76528(11) 0.62335(12) 0.0562(7) Uani 1 1 d . . . . .
H16A H 0.486426 0.771402 0.652250 0.084 Uiso 1 1 calc R U . . .
H16B H 0.479631 0.761533 0.585897 0.084 Uiso 1 1 calc R U . . .
H16C H 0.574777 0.796324 0.622852 0.084 Uiso 1 1 calc R U . . .
C17 C 0.59245(19) 0.71334(9) 0.63740(10) 0.0404(5) Uani 1 1 d . . . . .
H17 H 0.541909 0.682700 0.637869 0.048 Uiso 1 1 calc R U . . .
C18 C 0.6509(3) 0.70094(13) 0.59068(13) 0.0643(8) Uani 1 1 d . . . . .
H18A H 0.694228 0.732426 0.585503 0.097 Uiso 1 1 calc R U . . .
H18B H 0.599816 0.693415 0.554995 0.097 Uiso 1 1 calc R U . . .
H18C H 0.696282 0.669012 0.601489 0.097 Uiso 1 1 calc R U . . .
C19 C 0.6481(3) 0.63576(12) 0.86581(13) 0.0644(8) Uani 1 1 d . . . . .
H19A H 0.610625 0.616383 0.831689 0.097 Uiso 1 1 calc R U . . .
H19B H 0.611559 0.629940 0.896747 0.097 Uiso 1 1 calc R U . . .
H19C H 0.720328 0.621872 0.877233 0.097 Uiso 1 1 calc R U . . .
C20 C 0.65067(19) 0.69637(11) 0.85303(11) 0.0480(6) Uani 1 1 d . . . . .
H20 H 0.576280 0.709843 0.845038 0.058 Uiso 1 1 calc R U . . .
C21 C 0.7112(3) 0.72639(12) 0.90593(12) 0.0656(8) Uani 1 1 d . . . . .
H21A H 0.779133 0.708349 0.920286 0.098 Uiso 1 1 calc R U . . .
H21B H 0.670019 0.725775 0.935363 0.098 Uiso 1 1 calc R U . . .
H21C H 0.723180 0.764271 0.896025 0.098 Uiso 1 1 calc R U . . .
C22 C 0.30041(14) 0.59955(7) 0.70326(9) 0.0293(4) Uani 1 1 d . . . . .
C23 C 0.28345(15) 0.55712(8) 0.73934(9) 0.0325(4) Uani 1 1 d . . . . .
C24 C 0.20805(16) 0.51816(8) 0.71588(10) 0.0384(5) Uani 1 1 d . . . . .
H24 H 0.194977 0.488320 0.738502 0.046 Uiso 1 1 calc R U . . .
C25 C 0.15239(16) 0.52244(9) 0.66035(11) 0.0416(5) Uani 1 1 d . . . . .
H25 H 0.101222 0.495528 0.645276 0.050 Uiso 1 1 calc R U . . .
C26 C 0.16954(16) 0.56520(9) 0.62606(10) 0.0398(5) Uani 1 1 d . . . . .
H26 H 0.129475 0.567527 0.588017 0.048 Uiso 1 1 calc R U . . .
C27 C 0.24536(15) 0.60507(8) 0.64689(9) 0.0330(4) Uani 1 1 d . . . . .
C28 C 0.1748(2) 0.69590(10) 0.60875(12) 0.0479(5) Uani 1 1 d . . . . .
H28A H 0.106270 0.680147 0.590726 0.072 Uiso 1 1 calc R U . . .
H28B H 0.188478 0.727817 0.586993 0.072 Uiso 1 1 calc R U . . .
H28C H 0.174234 0.706982 0.647750 0.072 Uiso 1 1 calc R U . . .
C29 C 0.26165(17) 0.65326(9) 0.61000(10) 0.0397(5) Uani 1 1 d . . . . .
H29 H 0.330591 0.670583 0.628025 0.048 Uiso 1 1 calc R U . . .
C30 C 0.2663(2) 0.63673(12) 0.54959(12) 0.0580(7) Uani 1 1 d . . . . .
H30A H 0.322247 0.609641 0.551043 0.087 Uiso 1 1 calc R U . . .
H30B H 0.281227 0.668933 0.528603 0.087 Uiso 1 1 calc R U . . .
H30C H 0.198496 0.621000 0.530307 0.087 Uiso 1 1 calc R U . . .
C31 C 0.2865(3) 0.59410(11) 0.83631(12) 0.0588(7) Uani 1 1 d . . . . .
H31A H 0.287826 0.631409 0.821893 0.088 Uiso 1 1 calc R U . . .
H31B H 0.323780 0.592906 0.876397 0.088 Uiso 1 1 calc R U . . .
H31C H 0.213218 0.582559 0.832860 0.088 Uiso 1 1 calc R U . . .
C32 C 0.34053(17) 0.55572(9) 0.80164(10) 0.0387(5) Uani 1 1 d . . . . .
H32 H 0.413505 0.569867 0.804156 0.046 Uiso 1 1 calc R U . . .
C33 C 0.3505(2) 0.49859(10) 0.82747(11) 0.0487(6) Uani 1 1 d . . . . .
H33A H 0.280633 0.485290 0.829851 0.073 Uiso 1 1 calc R U . . .
H33B H 0.396370 0.499846 0.865708 0.073 Uiso 1 1 calc R U . . .
H33C H 0.381044 0.473954 0.803446 0.073 Uiso 1 1 calc R U . . .
C34 C 0.60722(14) 0.39434(7) 0.71309(9) 0.0289(4) Uani 1 1 d . . . . .
C35 C 0.59292(17) 0.39510(8) 0.76906(9) 0.0348(4) Uani 1 1 d . . . . .
C36 C 0.49788(18) 0.37429(9) 0.77795(11) 0.0426(5) Uani 1 1 d . . . . .
H36 H 0.484578 0.374863 0.815130 0.051 Uiso 1 1 calc R U . . .
C37 C 0.42341(18) 0.35299(9) 0.73365(12) 0.0462(6) Uani 1 1 d . . . . .
H37 H 0.358841 0.339572 0.740446 0.055 Uiso 1 1 calc R U . . .
C38 C 0.44143(17) 0.35089(8) 0.67942(11) 0.0433(5) Uani 1 1 d . . . . .
H38 H 0.389718 0.335131 0.649598 0.052 Uiso 1 1 calc R U . . .
C39 C 0.53454(16) 0.37154(8) 0.66748(9) 0.0341(4) Uani 1 1 d . . . . .
C40 C 0.4609(3) 0.37468(12) 0.56017(12) 0.0631(8) Uani 1 1 d . . . . .
H40A H 0.411362 0.344610 0.560411 0.095 Uiso 1 1 calc R U . . .
H40B H 0.482871 0.374911 0.523839 0.095 Uiso 1 1 calc R U . . .
H40C H 0.426480 0.409367 0.564994 0.095 Uiso 1 1 calc R U . . .
C41 C 0.5571(2) 0.36714(10) 0.60871(10) 0.0457(5) Uani 1 1 d . . . . .
H41 H 0.609245 0.396191 0.605197 0.055 Uiso 1 1 calc R U . . .
C42 C 0.6082(3) 0.31174(13) 0.60252(13) 0.0637(8) Uani 1 1 d . . . . .
H42A H 0.670480 0.306991 0.633579 0.096 Uiso 1 1 calc R U . . .
H42B H 0.629177 0.310298 0.565953 0.096 Uiso 1 1 calc R U . . .
H42C H 0.557463 0.282532 0.604066 0.096 Uiso 1 1 calc R U . . .
C43 C 0.6392(3) 0.44260(17) 0.86510(14) 0.0806(11) Uani 1 1 d . . . . .
H43A H 0.592024 0.472520 0.848949 0.121 Uiso 1 1 calc R U . . .
H43B H 0.698945 0.457158 0.893438 0.121 Uiso 1 1 calc R U . . .
H43C H 0.600707 0.416229 0.883312 0.121 Uiso 1 1 calc R U . . .
C44 C 0.6796(2) 0.41453(11) 0.81800(10) 0.0457(5) Uani 1 1 d . . . . .
H44 H 0.723437 0.441524 0.802399 0.055 Uiso 1 1 calc R U . . .
C45 C 0.7503(3) 0.36601(15) 0.84089(13) 0.0690(8) Uani 1 1 d . . . . .
H45A H 0.708997 0.338440 0.855750 0.104 Uiso 1 1 calc R U . . .
H45B H 0.808589 0.378352 0.871479 0.104 Uiso 1 1 calc R U . . .
H45C H 0.778675 0.350151 0.810097 0.104 Uiso 1 1 calc R U . . .
C46 C 0.87364(14) 0.52969(8) 0.69163(9) 0.0292(4) Uani 1 1 d . . . . .
C47 C 0.92498(14) 0.55568(8) 0.74234(9) 0.0322(4) Uani 1 1 d . . . . .
C48 C 0.97453(16) 0.60515(9) 0.73679(10) 0.0373(5) Uani 1 1 d . . . . .
H48 H 1.011543 0.623642 0.769902 0.045 Uiso 1 1 calc R U . . .
C49 C 0.97056(17) 0.62766(9) 0.68384(10) 0.0395(5) Uani 1 1 d . . . . .
H49 H 1.004128 0.661640 0.681013 0.047 Uiso 1 1 calc R U . . .
C50 C 0.91845(16) 0.60142(9) 0.63500(10) 0.0376(4) Uani 1 1 d . . . . .
H50 H 0.916288 0.617750 0.599014 0.045 Uiso 1 1 calc R U . . .
C51 C 0.86870(15) 0.55112(8) 0.63754(9) 0.0323(4) Uani 1 1 d . . . . .
C52 C 0.7343(2) 0.55815(11) 0.54476(11) 0.0495(6) Uani 1 1 d . . . . .
H52A H 0.683758 0.572758 0.565568 0.074 Uiso 1 1 calc R U . . .
H52B H 0.696642 0.536973 0.512006 0.074 Uiso 1 1 calc R U . . .
H52C H 0.771960 0.588346 0.531454 0.074 Uiso 1 1 calc R U . . .
C53 C 0.81289(17) 0.52153(9) 0.58391(9) 0.0384(5) Uani 1 1 d . . . . .
H53 H 0.772601 0.490517 0.595698 0.046 Uiso 1 1 calc R U . . .
C54 C 0.8917(2) 0.49761(15) 0.55252(14) 0.0702(9) Uani 1 1 d . . . . .
H54A H 0.935021 0.526967 0.542180 0.105 Uiso 1 1 calc R U . . .
H54B H 0.853740 0.479091 0.517958 0.105 Uiso 1 1 calc R U . . .
H54C H 0.937148 0.471363 0.577208 0.105 Uiso 1 1 calc R U . . .
C55 C 0.9308(2) 0.57425(13) 0.84625(11) 0.0581(7) Uani 1 1 d . . . . .
H55A H 1.002484 0.589174 0.856188 0.087 Uiso 1 1 calc R U . . .
H55B H 0.913688 0.557590 0.880020 0.087 Uiso 1 1 calc R U . . .
H55C H 0.880707 0.603668 0.832329 0.087 Uiso 1 1 calc R U . . .
C56 C 0.92410(17) 0.53126(10) 0.79997(10) 0.0406(5) Uani 1 1 d . . . . .
H56 H 0.855133 0.512028 0.796285 0.049 Uiso 1 1 calc R U . . .
C57 C 1.0104(2) 0.48885(12) 0.81751(12) 0.0592(7) Uani 1 1 d . . . . .
H57A H 1.003468 0.460904 0.787831 0.089 Uiso 1 1 calc R U . . .
H57B H 1.003955 0.471807 0.853351 0.089 Uiso 1 1 calc R U . . .
H57C H 1.079480 0.506494 0.822656 0.089 Uiso 1 1 calc R U . . .
Cl1 Cl 0.48187(5) 0.52822(3) 0.58152(3) 0.05379(16) Uani 1 1 d . . . . .
N1 N 0.37763(12) 0.64068(6) 0.72562(7) 0.0284(3) Uani 1 1 d . . . . .
N2 N 0.52079(12) 0.68892(6) 0.73955(7) 0.0280(3) Uani 1 1 d . . . . .
N3 N 0.70196(12) 0.41854(6) 0.70294(7) 0.0282(3) Uani 1 1 d . . . . .
N4 N 0.82122(12) 0.47873(6) 0.69610(7) 0.0289(3) Uani 1 1 d . . . . .
P1 P 0.51423(4) 0.51993(2) 0.71230(2) 0.02867(12) Uani 1 1 d . . . . .
P2 P 0.67308(4) 0.58632(2) 0.71253(3) 0.03377(13) Uani 1 1 d . . . . .
Cl2 Cl 0.13000(4) 0.75501(2) 0.76564(2) 0.03741(13) Uani 1 1 d . . . . .
F3 F 0.8281(4) -0.0299(3) 0.5370(3) 0.203(4) Uiso 0.5 1 d G . P A -1
C69 C 0.9251(3) -0.0142(2) 0.5163(2) 0.0712(17) Uiso 0.5 1 d G . P A -1
C70 C 0.9363(4) 0.0385(2) 0.4957(2) 0.090(2) Uiso 0.5 1 d G . P A -1
H70 H 0.882746 0.064814 0.495704 0.108 Uiso 0.5 1 calc R U P A -1
C71 C 1.0249(4) 0.0528(2) 0.4753(3) 0.082(2) Uiso 0.5 1 d G . P A -1
H71 H 1.031135 0.088701 0.461448 0.098 Uiso 0.5 1 calc R U P A -1
C72 C 1.1044(4) 0.0146(3) 0.4751(3) 0.105(3) Uiso 0.5 1 d G . P A -1
H72 H 1.164698 0.024320 0.461179 0.126 Uiso 0.5 1 calc R U P A -1
C73 C 1.0945(4) -0.0380(3) 0.4957(3) 0.085(2) Uiso 0.5 1 d G . P A -1
H73 H 1.148353 -0.064195 0.495764 0.101 Uiso 0.5 1 calc R U P A -1
C74 C 1.0057(4) -0.0521(2) 0.5160(2) 0.0691(17) Uiso 0.5 1 d G . P A -1
H74 H 0.999757 -0.087949 0.529881 0.083 Uiso 0.5 1 calc R U P A -1
C75 C 0.7767(3) 0.20190(12) 0.59112(13) 0.0675(8) Uani 1 1 d . . . . .
H75 H 0.748550 0.210740 0.623129 0.081 Uiso 1 1 calc R U . . .
C76 C 0.7104(3) 0.19474(13) 0.53770(15) 0.0707(8) Uani 1 1 d . . . . .
H76 H 0.636359 0.197649 0.533992 0.085 Uiso 0.6 1 calc R U P B 2
C77 C 0.7476(3) 0.18386(14) 0.49129(14) 0.0720(9) Uani 1 1 d . . . . .
H77 H 0.700538 0.179743 0.455235 0.086 Uiso 1 1 calc R U . . .
C78 C 0.8548(3) 0.17872(13) 0.49642(13) 0.0684(8) Uani 1 1 d . . . . .
H78 H 0.882519 0.171193 0.463963 0.082 Uiso 1 1 calc R U . . .
C79 C 0.9214(3) 0.18465(13) 0.54944(14) 0.0667(8) Uani 1 1 d . . . . .
H79 H 0.995299 0.180814 0.553308 0.080 Uiso 0.4 1 calc R U P C 1
C80 C 0.8823(3) 0.19604(12) 0.59674(13) 0.0662(8) Uani 1 1 d . . . . .
H80 H 0.928799 0.199764 0.633003 0.079 Uiso 1 1 calc R U . . .
F4 F 0.6083(5) 0.1950(3) 0.5351(3) 0.1010(18) Uani 0.4 1 d . . P D 1
F5 F 1.0227(3) 0.17789(19) 0.55621(16) 0.0985(12) Uani 0.6 1 d . . P E 2
C024 C 1.1444(3) 0.38286(16) 0.58389(15) 0.0752(9) Uani 1 1 d . . . . .
H024 H 1.192005 0.402364 0.566580 0.090 Uiso 1 1 calc R U . . .
C64 C 1.0597(3) 0.35570(17) 0.55138(12) 0.0827(12) Uani 1 1 d . . . . .
C65 C 0.9898(2) 0.32692(14) 0.57339(14) 0.0671(8) Uani 1 1 d . . . . .
H65 H 0.932696 0.308163 0.549574 0.080 Uiso 1 1 calc R U . . .
C66 C 1.0046(3) 0.32587(11) 0.63190(14) 0.0608(8) Uani 1 1 d . . . . .
H66 H 0.956574 0.306504 0.649038 0.073 Uiso 1 1 calc R U . . .
C67 C 1.0877(3) 0.35243(12) 0.66506(13) 0.0655(8) Uani 1 1 d . . . . .
H67 H 1.097314 0.351178 0.705284 0.079 Uiso 1 1 calc R U . . .
C68 C 1.1582(2) 0.38117(12) 0.64135(13) 0.0597(7) Uani 1 1 d . . . . .
H68 H 1.215994 0.399605 0.665004 0.072 Uiso 1 1 calc R U . . .
F2 F 1.0431(3) 0.35913(14) 0.49431(13) 0.1331(9) Uani 1 1 d . U . . .
C58 C 1.1533(2) 0.36232(10) 0.84550(12) 0.0521(6) Uani 1 1 d . . . . .
C59 C 1.0642(2) 0.33115(11) 0.83646(13) 0.0544(6) Uani 1 1 d . . . . .
H59 H 1.017166 0.329781 0.800138 0.065 Uiso 1 1 calc R U . . .
C60 C 1.0446(3) 0.30182(13) 0.88158(17) 0.0709(9) Uani 1 1 d . . . . .
H60 H 0.984082 0.279152 0.876808 0.085 Uiso 1 1 calc R U . . .
C61 C 1.1154(3) 0.30574(16) 0.93507(17) 0.0830(11) Uani 1 1 d . . . . .
H61 H 1.103028 0.285436 0.966496 0.100 Uiso 1 1 calc R U . . .
C62 C 1.2018(3) 0.33872(16) 0.94162(15) 0.0773(9) Uani 1 1 d . . . . .
H62 H 1.248325 0.341982 0.977936 0.093 Uiso 1 1 calc R U . . .
C63 C 1.2219(3) 0.36709(13) 0.89645(14) 0.0642(7) Uani 1 1 d . . . . .
H63 H 1.282559 0.389619 0.900714 0.077 Uiso 1 1 calc R U . . .
F1 F 1.17531(18) 0.38978(8) 0.80063(9) 0.0852(6) Uani 1 1 d . . . . .
F6 F 0.5197(5) 0.60905(17) 0.9873(3) 0.173(3) Uiso 0.5 1 d G . P F -1
C81 C 0.5970(4) 0.5138(2) 0.9956(3) 0.100(3) Uiso 0.5 1 d G . P F -1
H81 H 0.662279 0.529029 0.991913 0.119 Uiso 0.5 1 calc R U P F -1
C82 C 0.5102(4) 0.54821(17) 0.9937(2) 0.0741(19) Uiso 0.5 1 d G . P F -1
C83 C 0.4148(4) 0.5245(2) 0.9990(3) 0.077(2) Uiso 0.5 1 d G . P F -1
H83 H 0.354946 0.547072 0.997731 0.092 Uiso 0.5 1 calc R U P F -1
C84 C 0.4063(6) 0.4683(2) 1.0062(3) 0.089(2) Uiso 0.5 1 d G . P F -1
H84 H 0.341081 0.452934 1.009776 0.107 Uiso 0.5 1 calc R U P F -1
C85 C 0.4936(7) 0.43456(17) 1.0082(4) 0.120(4) Uiso 0.5 1 d G . P F -1
H85 H 0.488045 0.396309 1.013098 0.144 Uiso 0.5 1 calc R U P F -1
C86 C 0.5891(6) 0.4576(2) 1.0028(4) 0.098(3) Uiso 0.5 1 d G . P F -1
H86 H 0.648766 0.434894 1.004015 0.117 Uiso 0.5 1 calc R U P F -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'
Cl Cl 0.3639 0.7018 '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
C2 C1 P1 132.22(14) . . ?
C2 C1 P2 129.87(14) . . ?
P2 C1 P1 95.18(9) . . ?
N1 C2 C1 128.02(16) . . ?
N1 C2 N2 105.31(15) . . ?
N2 C2 C1 126.67(16) . . ?
C4 C3 P1 134.07(14) . . ?
C4 C3 P2 129.88(14) . . ?
P2 C3 P1 95.43(9) . . ?
N3 C4 C3 128.40(17) . . ?
N4 C4 C3 125.93(16) . . ?
N4 C4 N3 105.67(15) . . ?
H5A C5 H5B 107.3 . . ?
Cl1 C5 H5A 108.1 . . ?
Cl1 C5 H5B 108.1 . . ?
Cl1 C5 P1 116.94(11) . . ?
P1 C5 H5A 108.1 . . ?
P1 C5 H5B 108.1 . . ?
C7 C6 H6 126.5 . . ?
C7 C6 N1 106.95(16) . . ?
N1 C6 H6 126.5 . . ?
C6 C7 H7 126.2 . . ?
C6 C7 N2 107.52(16) . . ?
N2 C7 H7 126.2 . . ?
C9 C8 H8 126.5 . . ?
C9 C8 N3 106.97(17) . . ?
N3 C8 H8 126.5 . . ?
C8 C9 H9 126.0 . . ?
C8 C9 N4 107.95(17) . . ?
N4 C9 H9 126.0 . . ?
C11 C10 N2 118.08(18) . . ?
C15 C10 C11 123.85(18) . . ?
C15 C10 N2 118.07(18) . . ?
C10 C11 C12 116.4(2) . . ?
C10 C11 C20 122.10(19) . . ?
C12 C11 C20 121.5(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(2) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 120.9(2) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C17 122.07(18) . . ?
C14 C15 C10 116.9(2) . . ?
C14 C15 C17 121.1(2) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
C15 C17 C16 111.52(18) . . ?
C15 C17 H17 107.3 . . ?
C15 C17 C18 113.0(2) . . ?
C16 C17 H17 107.3 . . ?
C16 C17 C18 110.2(2) . . ?
C18 C17 H17 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
C11 C20 C19 112.1(2) . . ?
C11 C20 H20 107.3 . . ?
C11 C20 C21 113.1(2) . . ?
C19 C20 H20 107.3 . . ?
C19 C20 C21 109.4(2) . . ?
C21 C20 H20 107.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N1 118.67(18) . . ?
C27 C22 C23 123.91(18) . . ?
C27 C22 N1 117.41(17) . . ?
C22 C23 C32 121.26(18) . . ?
C24 C23 C22 116.7(2) . . ?
C24 C23 C32 121.96(19) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 116.71(19) . . ?
C22 C27 C29 122.46(18) . . ?
C26 C27 C29 120.8(2) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C27 C29 C28 110.01(18) . . ?
C27 C29 H29 107.7 . . ?
C27 C29 C30 113.1(2) . . ?
C28 C29 H29 107.7 . . ?
C30 C29 C28 110.4(2) . . ?
C30 C29 H29 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C23 C32 C31 110.06(19) . . ?
C23 C32 H32 107.5 . . ?
C23 C32 C33 113.71(19) . . ?
C31 C32 H32 107.5 . . ?
C33 C32 C31 110.4(2) . . ?
C33 C32 H32 107.5 . . ?
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 . . ?
C35 C34 N3 117.47(17) . . ?
C39 C34 C35 123.40(19) . . ?
C39 C34 N3 119.13(18) . . ?
C34 C35 C44 121.15(19) . . ?
C36 C35 C34 117.0(2) . . ?
C36 C35 C44 121.7(2) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.9(2) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.7(2) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.3(2) . . ?
C39 C38 H38 119.4 . . ?
C34 C39 C38 116.6(2) . . ?
C34 C39 C41 121.76(19) . . ?
C38 C39 C41 121.6(2) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
C39 C41 C40 114.4(2) . . ?
C39 C41 H41 107.8 . . ?
C39 C41 C42 109.5(2) . . ?
C40 C41 H41 107.8 . . ?
C40 C41 C42 109.4(2) . . ?
C42 C41 H41 107.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C35 C44 C43 113.7(2) . . ?
C35 C44 H44 107.6 . . ?
C35 C44 C45 108.6(2) . . ?
C43 C44 H44 107.6 . . ?
C43 C44 C45 111.3(2) . . ?
C45 C44 H44 107.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N4 117.96(18) . . ?
C51 C46 C47 123.75(18) . . ?
C51 C46 N4 118.27(17) . . ?
C46 C47 C56 121.21(18) . . ?
C48 C47 C46 116.78(19) . . ?
C48 C47 C56 122.01(19) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 120.9(2) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.8(2) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.1(2) . . ?
C51 C50 H50 119.4 . . ?
C46 C51 C50 116.59(19) . . ?
C46 C51 C53 121.99(18) . . ?
C50 C51 C53 121.42(19) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
C51 C53 C52 111.95(19) . . ?
C51 C53 H53 107.6 . . ?
C51 C53 C54 111.11(19) . . ?
C52 C53 H53 107.6 . . ?
C52 C53 C54 110.7(2) . . ?
C54 C53 H53 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
C47 C56 C55 112.8(2) . . ?
C47 C56 H56 107.2 . . ?
C47 C56 C57 111.65(19) . . ?
C55 C56 H56 107.2 . . ?
C57 C56 C55 110.6(2) . . ?
C57 C56 H56 107.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C2 N1 C6 110.31(15) . . ?
C2 N1 C22 125.03(15) . . ?
C6 N1 C22 123.66(15) . . ?
C2 N2 C7 109.91(15) . . ?
C2 N2 C10 125.05(15) . . ?
C7 N2 C10 125.01(15) . . ?
C4 N3 C8 109.79(16) . . ?
C4 N3 C34 124.57(15) . . ?
C8 N3 C34 125.35(16) . . ?
C4 N4 C9 109.61(15) . . ?
C4 N4 C46 125.21(15) . . ?
C9 N4 C46 125.16(15) . . ?
C1 P1 C5 105.96(10) . . ?
C1 P1 P2 41.49(6) . . ?
C3 P1 C1 82.37(8) . . ?
C3 P1 C5 104.11(10) . . ?
C3 P1 P2 41.26(6) . . ?
C5 P1 P2 114.53(8) . . ?
C1 P2 P1 43.33(6) . . ?
C3 P2 C1 86.23(8) . . ?
C3 P2 P1 43.31(6) . . ?
C70 C69 F3 120.9 . . ?
C74 C69 F3 121.0 . . ?
C74 C69 C70 118.1 . . ?
C69 C70 H70 119.5 . . ?
C71 C70 C69 121.1 . . ?
C71 C70 H70 119.5 . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.2 . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 120.3 . . ?
C71 C72 C73 119.4 . . ?
C73 C72 H72 120.3 . . ?
C72 C73 H73 119.9 . . ?
C74 C73 C72 120.1 . . ?
C74 C73 H73 119.9 . . ?
C69 C74 H74 119.4 . . ?
C73 C74 C69 121.1 . . ?
C73 C74 H74 119.4 . . ?
C76 C75 H75 120.5 . . ?
C80 C75 H75 120.5 . . ?
C80 C75 C76 118.9(3) . . ?
C75 C76 H76 118.9 . . ?
C77 C76 C75 122.1(4) . . ?
C77 C76 H76 118.9 . . ?
F4 C76 C75 117.0(4) . . ?
F4 C76 C77 120.6(4) . . ?
C76 C77 H77 120.3 . . ?
C76 C77 C78 119.3(3) . . ?
C78 C77 H77 120.3 . . ?
C77 C78 H78 120.4 . . ?
C77 C78 C79 119.1(3) . . ?
C79 C78 H78 120.4 . . ?
C78 C79 H79 119.5 . . ?
C80 C79 C78 121.0(3) . . ?
C80 C79 H79 119.5 . . ?
F5 C79 C78 120.7(3) . . ?
F5 C79 C80 118.2(3) . . ?
C75 C80 C79 119.5(3) . . ?
C75 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
C64 C024 H024 120.8 . . ?
C68 C024 H024 120.8 . . ?
C68 C024 C64 118.3(3) . . ?
C65 C64 C024 123.7(3) . . ?
F2 C64 C024 118.6(3) . . ?
F2 C64 C65 117.7(3) . . ?
C64 C65 H65 121.4 . . ?
C64 C65 C66 117.3(3) . . ?
C66 C65 H65 121.4 . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.2(3) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 119.4 . . ?
C66 C67 C68 121.1(3) . . ?
C68 C67 H67 119.4 . . ?
C024 C68 C67 119.3(3) . . ?
C024 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C63 C58 C59 123.9(3) . . ?
C63 C58 F1 117.8(3) . . ?
F1 C58 C59 118.2(3) . . ?
C58 C59 H59 121.1 . . ?
C58 C59 C60 117.9(3) . . ?
C60 C59 H59 121.1 . . ?
C59 C60 H60 120.4 . . ?
C59 C60 C61 119.3(3) . . ?
C61 C60 H60 120.4 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 119.9(3) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.6(3) . . ?
C63 C62 H62 119.7 . . ?
C58 C63 C62 118.4(3) . . ?
C58 C63 H63 120.8 . . ?
C62 C63 H63 120.8 . . ?
C82 C81 H81 119.4 . . ?
C86 C81 H81 119.4 . . ?
C86 C81 C82 121.1 . . ?
C81 C82 F6 120.9 . . ?
C83 C82 F6 120.9 . . ?
C83 C82 C81 118.1 . . ?
C82 C83 H83 119.5 . . ?
C84 C83 C82 121.1 . . ?
C84 C83 H83 119.5 . . ?
C83 C84 H84 119.9 . . ?
C83 C84 C85 120.1 . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 120.3 . . ?
C86 C85 C84 119.4 . . ?
C86 C85 H85 120.3 . . ?
C81 C86 C85 120.1 . . ?
C81 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.409(2) . ?
C1 P1 1.8120(18) . ?
C1 P2 1.7493(18) . ?
C2 N1 1.364(2) . ?
C2 N2 1.364(2) . ?
C3 C4 1.411(2) . ?
C3 P1 1.8119(18) . ?
C3 P2 1.7422(19) . ?
C4 N3 1.366(2) . ?
C4 N4 1.362(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 Cl1 1.787(2) . ?
C5 P1 1.840(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.342(3) . ?
C6 N1 1.395(2) . ?
C7 H7 0.9500 . ?
C7 N2 1.395(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.338(3) . ?
C8 N3 1.397(2) . ?
C9 H9 0.9500 . ?
C9 N4 1.391(2) . ?
C10 C11 1.397(3) . ?
C10 C15 1.397(3) . ?
C10 N2 1.443(2) . ?
C11 C12 1.399(3) . ?
C11 C20 1.515(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(3) . ?
C15 C17 1.521(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C17 1.524(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.524(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.519(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.529(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.404(3) . ?
C22 C27 1.394(3) . ?
C22 N1 1.440(2) . ?
C23 C24 1.395(3) . ?
C23 C32 1.520(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(3) . ?
C27 C29 1.522(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.535(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.526(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.530(3) . ?
C32 H32 1.0000 . ?
C32 C33 1.526(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.402(3) . ?
C34 C39 1.397(3) . ?
C34 N3 1.438(2) . ?
C35 C36 1.398(3) . ?
C35 C44 1.516(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.401(3) . ?
C39 C41 1.513(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C41 1.522(4) . ?
C41 H41 1.0000 . ?
C41 C42 1.534(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.518(4) . ?
C44 H44 1.0000 . ?
C44 C45 1.529(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.408(3) . ?
C46 C51 1.394(3) . ?
C46 N4 1.439(2) . ?
C47 C48 1.394(3) . ?
C47 C56 1.515(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.381(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.400(3) . ?
C51 C53 1.518(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.520(3) . ?
C53 H53 1.0000 . ?
C53 C54 1.522(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.523(3) . ?
C56 H56 1.0000 . ?
C56 C57 1.519(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
P1 P2 2.6299(7) . ?
F3 C69 1.5069 . ?
C69 C70 1.4023 . ?
C69 C74 1.4021 . ?
C70 H70 0.9500 . ?
C70 C71 1.3968 . ?
C71 H71 0.9500 . ?
C71 C72 1.3958 . ?
C72 H72 0.9500 . ?
C72 C73 1.3977 . ?
C73 H73 0.9500 . ?
C73 C74 1.3965 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.392(5) . ?
C75 C80 1.358(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.341(5) . ?
C76 F4 1.316(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.378(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.382(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.377(5) . ?
C79 F5 1.302(5) . ?
C80 H80 0.9500 . ?
C024 H024 0.9500 . ?
C024 C64 1.373(5) . ?
C024 C68 1.357(4) . ?
C64 C65 1.350(4) . ?
C64 F2 1.347(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.380(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.358(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.379(5) . ?
C68 H68 0.9500 . ?
C58 C59 1.365(4) . ?
C58 C63 1.352(4) . ?
C58 F1 1.357(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.374(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.411(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.364(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.366(5) . ?
C63 H63 0.9500 . ?
F6 C82 1.5073 . ?
C81 H81 0.9500 . ?
C81 C82 1.4022 . ?
C81 C86 1.3964 . ?
C82 C83 1.4021 . ?
C83 H83 0.9500 . ?
C83 C84 1.3967 . ?
C84 H84 0.9500 . ?
C84 C85 1.3969 . ?
C85 H85 0.9500 . ?
C85 C86 1.3966 . ?
C86 H86 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
C1 C2 N1 C6 179.1(2) . . . . ?
C1 C2 N1 C22 -12.0(3) . . . . ?
C1 C2 N2 C7 -179.25(19) . . . . ?
C1 C2 N2 C10 -1.3(3) . . . . ?
C2 C1 P1 C3 -168.7(2) . . . . ?
C2 C1 P1 C5 88.8(2) . . . . ?
C2 C1 P1 P2 -162.1(3) . . . . ?
C2 C1 P2 C3 169.6(2) . . . . ?
C2 C1 P2 P1 162.7(3) . . . . ?
C3 C4 N3 C8 -179.1(2) . . . . ?
C3 C4 N3 C34 -5.0(3) . . . . ?
C3 C4 N4 C9 179.80(19) . . . . ?
C3 C4 N4 C46 -1.8(3) . . . . ?
C4 C3 P1 C1 178.0(2) . . . . ?
C4 C3 P1 C5 -77.4(2) . . . . ?
C4 C3 P1 P2 171.4(3) . . . . ?
C4 C3 P2 C1 -178.8(2) . . . . ?
C4 C3 P2 P1 -171.9(3) . . . . ?
C6 C7 N2 C2 -0.1(2) . . . . ?
C6 C7 N2 C10 -178.06(19) . . . . ?
C7 C6 N1 C2 0.4(2) . . . . ?
C7 C6 N1 C22 -168.68(19) . . . . ?
C8 C9 N4 C4 -1.0(2) . . . . ?
C8 C9 N4 C46 -179.39(19) . . . . ?
C9 C8 N3 C4 -0.8(2) . . . . ?
C9 C8 N3 C34 -174.83(19) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C10 C11 C20 C19 83.6(3) . . . . ?
C10 C11 C20 C21 -152.2(2) . . . . ?
C10 C15 C17 C16 81.7(3) . . . . ?
C10 C15 C17 C18 -153.5(2) . . . . ?
C11 C10 C15 C14 1.2(3) . . . . ?
C11 C10 C15 C17 -179.45(18) . . . . ?
C11 C10 N2 C2 -100.1(2) . . . . ?
C11 C10 N2 C7 77.6(2) . . . . ?
C11 C12 C13 C14 1.3(4) . . . . ?
C12 C11 C20 C19 -96.4(3) . . . . ?
C12 C11 C20 C21 27.9(3) . . . . ?
C12 C13 C14 C15 -1.5(4) . . . . ?
C13 C14 C15 C10 0.3(3) . . . . ?
C13 C14 C15 C17 -179.0(2) . . . . ?
C14 C15 C17 C16 -99.0(2) . . . . ?
C14 C15 C17 C18 25.8(3) . . . . ?
C15 C10 C11 C12 -1.4(3) . . . . ?
C15 C10 C11 C20 178.58(19) . . . . ?
C15 C10 N2 C2 78.9(2) . . . . ?
C15 C10 N2 C7 -103.4(2) . . . . ?
C20 C11 C12 C13 -179.9(2) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?
C22 C23 C32 C31 80.0(2) . . . . ?
C22 C23 C32 C33 -155.55(19) . . . . ?
C22 C27 C29 C28 -98.5(2) . . . . ?
C22 C27 C29 C30 137.6(2) . . . . ?
C23 C22 C27 C26 -0.4(3) . . . . ?
C23 C22 C27 C29 176.61(18) . . . . ?
C23 C22 N1 C2 89.5(2) . . . . ?
C23 C22 N1 C6 -103.0(2) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C23 C32 C31 -96.7(2) . . . . ?
C24 C23 C32 C33 27.8(3) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C25 C26 C27 C22 -0.7(3) . . . . ?
C25 C26 C27 C29 -177.8(2) . . . . ?
C26 C27 C29 C28 78.3(3) . . . . ?
C26 C27 C29 C30 -45.6(3) . . . . ?
C27 C22 C23 C24 1.3(3) . . . . ?
C27 C22 C23 C32 -175.50(18) . . . . ?
C27 C22 N1 C2 -91.7(2) . . . . ?
C27 C22 N1 C6 75.8(2) . . . . ?
C32 C23 C24 C25 175.56(19) . . . . ?
C34 C35 C36 C37 1.4(3) . . . . ?
C34 C35 C44 C43 147.3(3) . . . . ?
C34 C35 C44 C45 -88.1(3) . . . . ?
C34 C39 C41 C40 -145.1(2) . . . . ?
C34 C39 C41 C42 91.7(2) . . . . ?
C35 C34 C39 C38 2.8(3) . . . . ?
C35 C34 C39 C41 -174.61(19) . . . . ?
C35 C34 N3 C4 -75.4(2) . . . . ?
C35 C34 N3 C8 97.8(2) . . . . ?
C35 C36 C37 C38 1.0(3) . . . . ?
C36 C35 C44 C43 -36.4(3) . . . . ?
C36 C35 C44 C45 88.2(3) . . . . ?
C36 C37 C38 C39 -1.6(3) . . . . ?
C37 C38 C39 C34 -0.2(3) . . . . ?
C37 C38 C39 C41 177.2(2) . . . . ?
C38 C39 C41 C40 37.5(3) . . . . ?
C38 C39 C41 C42 -85.6(3) . . . . ?
C39 C34 C35 C36 -3.4(3) . . . . ?
C39 C34 C35 C44 172.98(19) . . . . ?
C39 C34 N3 C4 104.5(2) . . . . ?
C39 C34 N3 C8 -82.3(2) . . . . ?
C44 C35 C36 C37 -175.0(2) . . . . ?
C46 C47 C48 C49 1.5(3) . . . . ?
C46 C47 C56 C55 -150.6(2) . . . . ?
C46 C47 C56 C57 84.1(2) . . . . ?
C46 C51 C53 C52 128.5(2) . . . . ?
C46 C51 C53 C54 -107.2(3) . . . . ?
C47 C46 C51 C50 0.0(3) . . . . ?
C47 C46 C51 C53 179.68(18) . . . . ?
C47 C46 N4 C4 88.3(2) . . . . ?
C47 C46 N4 C9 -93.6(2) . . . . ?
C47 C48 C49 C50 -0.8(3) . . . . ?
C48 C47 C56 C55 28.1(3) . . . . ?
C48 C47 C56 C57 -97.1(3) . . . . ?
C48 C49 C50 C51 -0.4(3) . . . . ?
C49 C50 C51 C46 0.8(3) . . . . ?
C49 C50 C51 C53 -178.89(19) . . . . ?
C50 C51 C53 C52 -51.9(3) . . . . ?
C50 C51 C53 C54 72.5(3) . . . . ?
C51 C46 C47 C48 -1.1(3) . . . . ?
C51 C46 C47 C56 177.70(18) . . . . ?
C51 C46 N4 C4 -90.2(2) . . . . ?
C51 C46 N4 C9 87.9(2) . . . . ?
C56 C47 C48 C49 -177.33(19) . . . . ?
Cl1 C5 P1 C1 49.23(14) . . . . ?
Cl1 C5 P1 C3 -36.72(14) . . . . ?
Cl1 C5 P1 P2 5.78(14) . . . . ?
N1 C2 N2 C7 0.3(2) . . . . ?
N1 C2 N2 C10 178.31(18) . . . . ?
N1 C6 C7 N2 -0.2(2) . . . . ?
N1 C22 C23 C24 -179.92(17) . . . . ?
N1 C22 C23 C32 3.2(3) . . . . ?
N1 C22 C27 C26 -179.11(17) . . . . ?
N1 C22 C27 C29 -2.1(3) . . . . ?
N2 C2 N1 C6 -0.4(2) . . . . ?
N2 C2 N1 C22 168.48(18) . . . . ?
N2 C10 C11 C12 177.46(17) . . . . ?
N2 C10 C11 C20 -2.5(3) . . . . ?
N2 C10 C15 C14 -177.68(17) . . . . ?
N2 C10 C15 C17 1.7(3) . . . . ?
N3 C4 N4 C9 0.5(2) . . . . ?
N3 C4 N4 C46 178.88(17) . . . . ?
N3 C8 C9 N4 1.1(2) . . . . ?
N3 C34 C35 C36 176.46(17) . . . . ?
N3 C34 C35 C44 -7.1(3) . . . . ?
N3 C34 C39 C38 -177.06(17) . . . . ?
N3 C34 C39 C41 5.5(3) . . . . ?
N4 C4 N3 C8 0.1(2) . . . . ?
N4 C4 N3 C34 174.25(17) . . . . ?
N4 C46 C47 C48 -179.59(16) . . . . ?
N4 C46 C47 C56 -0.8(3) . . . . ?
N4 C46 C51 C50 178.48(16) . . . . ?
N4 C46 C51 C53 -1.9(3) . . . . ?
P1 C1 C2 N1 -20.9(3) . . . . ?
P1 C1 C2 N2 158.58(17) . . . . ?
P1 C1 P2 C3 6.83(10) . . . . ?
P1 C3 C4 N3 0.6(3) . . . . ?
P1 C3 C4 N4 -178.47(16) . . . . ?
P1 C3 P2 C1 -6.84(10) . . . . ?
P2 C1 C2 N1 -177.35(16) . . . . ?
P2 C1 C2 N2 2.1(3) . . . . ?
P2 C1 P1 C3 -6.61(9) . . . . ?
P2 C1 P1 C5 -109.17(10) . . . . ?
P2 C3 C4 N3 169.41(16) . . . . ?
P2 C3 C4 N4 -9.7(3) . . . . ?
P2 C3 P1 C1 6.64(9) . . . . ?
P2 C3 P1 C5 111.27(10) . . . . ?
F3 C69 C70 C71 -178.5 . . . . ?
F3 C69 C74 C73 178.5 . . . . ?
C69 C70 C71 C72 -0.1 . . . . ?
C70 C69 C74 C73 -0.2 . . . . ?
C70 C71 C72 C73 -0.1 . . . . ?
C71 C72 C73 C74 0.1 . . . . ?
C72 C73 C74 C69 0.0 . . . . ?
C74 C69 C70 C71 0.3 . . . . ?
C75 C76 C77 C78 1.0(5) . . . . ?
C76 C75 C80 C79 1.7(4) . . . . ?
C76 C77 C78 C79 0.3(5) . . . . ?
C77 C78 C79 C80 -0.6(5) . . . . ?
C77 C78 C79 F5 177.2(4) . . . . ?
C78 C79 C80 C75 -0.5(5) . . . . ?
C80 C75 C76 C77 -2.1(5) . . . . ?
C80 C75 C76 F4 173.0(4) . . . . ?
F4 C76 C77 C78 -173.9(4) . . . . ?
F5 C79 C80 C75 -178.3(3) . . . . ?
C024 C64 C65 C66 0.9(6) . . . . ?
C64 C024 C68 C67 0.1(5) . . . . ?
C64 C65 C66 C67 -0.9(5) . . . . ?
C65 C66 C67 C68 0.5(4) . . . . ?
C66 C67 C68 C024 -0.1(4) . . . . ?
C68 C024 C64 C65 -0.6(7) . . . . ?
C68 C024 C64 F2 177.3(4) . . . . ?
F2 C64 C65 C66 -176.9(4) . . . . ?
C58 C59 C60 C61 1.1(4) . . . . ?
C59 C58 C63 C62 0.7(5) . . . . ?
C59 C60 C61 C62 0.5(5) . . . . ?
C60 C61 C62 C63 -1.6(6) . . . . ?
C61 C62 C63 C58 1.1(5) . . . . ?
C63 C58 C59 C60 -1.7(4) . . . . ?
F1 C58 C59 C60 177.5(2) . . . . ?
F1 C58 C63 C62 -178.6(3) . . . . ?
F6 C82 C83 C84 -178.5 . . . . ?
C81 C82 C83 C84 0.2 . . . . ?
C82 C81 C86 C85 0.1 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 -0.1 . . . . ?
C84 C85 C86 C81 0.1 . . . . ?
C86 C81 C82 F6 178.5 . . . . ?
C86 C81 C82 C83 -0.2 . . . . ?
