#------------------------------------------------------------------------------
#$Date: 2022-04-09 01:06:08 +0200 (Sat 09 de Apr de 2022) $
#$Revision: 274442 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/99/7709958.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_7709958
loop_
_publ_author_name
'Mondal, Dipanjan'
'Sardar, Gopa'
'Kabra, Dinesh'
'Balakrishna, Maravanji Shivaramaiah'
_publ_section_title
;
 2,2’-Bipyridine derived doubly BN fused
 bisphosphine-chalcogenides, [C5H3N(BF2){NCH2P(E)Ph2}]2 (E = O, S, Se):
 Tuning of structural features and photophysical studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00287F
_journal_year                    2022
_chemical_formula_moiety         'C36 H30 B2 F4 N4 P2 S2'
_chemical_formula_sum            'C36 H30 B2 F4 N4 P2 S2'
_chemical_formula_weight         742.32
_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             2021-07-27
_audit_creation_method
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_audit_update_record
;
2021-08-13 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                108.367(3)
_cell_angle_beta                 96.762(3)
_cell_angle_gamma                90.049(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8004(3)
_cell_length_b                   13.4350(5)
_cell_length_c                   15.5523(4)
_cell_measurement_reflns_used    12002
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.3370
_cell_measurement_theta_min      2.3420
_cell_volume                     1731.58(10)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   10.00    --  -20.00   0.00-108.00  360
  2  ω    -85.50  19.00   0.50   10.00    --  -20.00 -72.00-108.00  209
  3  ω    -77.50  10.50   0.50   10.00    --  -20.00 -72.00  36.00  176
  4  ω    -50.50   2.00   0.50   10.00    --  -20.00  72.00-180.00  105
  5  ω     -9.00  21.50   0.50   10.00    --  -20.00  72.00 -36.00   61
  6  ω   -110.00  25.00   0.50   10.00    --  -20.00   0.00-180.00  270
  7  ω   -110.00  19.00   0.50   10.00    --  -20.00 -72.00-180.00  258
  8  ω    -68.50 -35.50   0.50   10.00    --  -20.00 -72.00 -36.00   66
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0261755000
_diffrn_orient_matrix_UB_12      -0.0120007000
_diffrn_orient_matrix_UB_13      -0.0471844000
_diffrn_orient_matrix_UB_21      0.0124965000
_diffrn_orient_matrix_UB_22      -0.0538947000
_diffrn_orient_matrix_UB_23      -0.0065324000
_diffrn_orient_matrix_UB_31      -0.0758730000
_diffrn_orient_matrix_UB_32      -0.0071354000
_diffrn_orient_matrix_UB_33      0.0087539000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24915
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.332
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93362
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.102
_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     469
_refine_ls_number_reflns         6106
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0460
_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)+(0.0397P)²+0.7912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4739
_reflns_number_total             6106
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00287f2.cif
_cod_data_source_block           comp_6
_cod_database_code               7709958
_shelx_shelxl_version_number     2014/7
_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   0.971
_shelx_estimated_absorpt_t_min   0.952
_reflns_odcompleteness_completeness 90.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.16
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C31-C36 \\sim C31-C36A
 with sigma of 0.02
 C34-C35 \\sim C34-C35A
 with sigma of 0.02
 C36-C35 \\sim C36A-C35A
 with sigma of 0.02
 C31-C35 \\sim C31-C35A
 with sigma of 0.04
 C34-C36 \\sim C34-C36A
 with sigma of 0.04
3. Others
 Fixed Sof: H34(0.68) H34A(0.32) C36(0.68) H36(0.68) C35(0.68) H35(0.68)
 C36A(0.32) H36A(0.32) C35A(0.32) H35A(0.32)
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C24(H24A,H24B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C9(H9), C23(H23), C17(H17), C30(H30),
 C19(H19), C8(H8), C16(H16), C20(H20), C26(H26), C29(H29), C13(H13), C21(H21),
 C15(H15), C22(H22), C28(H28), C14(H14), C27(H27), C32(H32), C33(H33), C34(H34),
  C34(H34A), C36(H36), C35(H35), C36A(H36A), C35A(H35A)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.934
_oxdiff_exptl_absorpt_empirical_full_min 0.816
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 0.48205(7) 0.21836(5) 0.88746(5) 0.02235(17) Uani 1 1 d . . . . .
S1 S 0.37441(8) 0.15908(6) 0.76514(5) 0.03363(19) Uani 1 1 d . . . . .
P2 P 0.71813(8) 0.25060(5) 0.48078(5) 0.02498(18) Uani 1 1 d . . . . .
S2 S 0.84948(9) 0.23893(6) 0.58660(6) 0.0411(2) Uani 1 1 d . . . . .
F4 F 0.29837(17) 0.55942(11) 0.86090(10) 0.0322(4) Uani 1 1 d . . . . .
F1 F 0.86534(17) 0.52783(12) 0.63050(10) 0.0359(4) Uani 1 1 d . . . . .
F2 F 0.65560(18) 0.62272(11) 0.67188(10) 0.0336(4) Uani 1 1 d . . . . .
F3 F 0.18255(15) 0.40179(12) 0.84275(10) 0.0323(4) Uani 1 1 d . . . . .
N1 N 0.7265(2) 0.49673(15) 0.74588(14) 0.0214(5) Uani 1 1 d . . . . .
N2 N 0.3246(2) 0.42086(16) 0.72406(14) 0.0217(5) Uani 1 1 d . . . . .
N3 N 0.4562(2) 0.41762(16) 0.87404(14) 0.0209(5) Uani 1 1 d . . . . .
N4 N 0.6168(2) 0.44099(16) 0.58202(14) 0.0241(5) Uani 1 1 d . . . . .
C3 C 0.7337(3) 0.45380(19) 0.90773(18) 0.0229(6) Uani 1 1 d . . . . .
H3 H 0.7380 0.4388 0.9637 0.028 Uiso 1 1 calc R . . . .
C11 C 0.4507(3) 0.35959(19) 0.93812(17) 0.0226(6) Uani 1 1 d . . . . .
H11A H 0.3495 0.3680 0.9609 0.027 Uiso 1 1 calc R . . . .
H11B H 0.5298 0.3898 0.9910 0.027 Uiso 1 1 calc R . . . .
C4 C 0.8650(3) 0.4847(2) 0.88150(18) 0.0266(6) Uani 1 1 d . . . . .
H4 H 0.9600 0.4907 0.9191 0.032 Uiso 1 1 calc R . . . .
C2 C 0.5937(3) 0.44443(18) 0.85208(17) 0.0197(5) Uani 1 1 d . . . . .
C5 C 0.8585(3) 0.5067(2) 0.80078(18) 0.0250(6) Uani 1 1 d . . . . .
H5 H 0.9492 0.5294 0.7836 0.030 Uiso 1 1 calc R . . . .
C1 C 0.5942(3) 0.46438(19) 0.76826(17) 0.0205(6) Uani 1 1 d . . . . .
C12 C 0.4193(3) 0.16460(19) 0.97145(18) 0.0235(6) Uani 1 1 d . . . . .
C18 C 0.6885(3) 0.20851(19) 0.89212(18) 0.0237(6) Uani 1 1 d . . . . .
C10 C 0.2037(3) 0.3813(2) 0.66189(18) 0.0258(6) Uani 1 1 d . . . . .
H10 H 0.1090 0.3694 0.6814 0.031 Uiso 1 1 calc R . . . .
C6 C 0.4634(3) 0.43813(18) 0.69806(17) 0.0207(6) Uani 1 1 d . . . . .
C24 C 0.6620(3) 0.38610(19) 0.49289(17) 0.0246(6) Uani 1 1 d . . . . .
H24A H 0.7490 0.4257 0.4823 0.030 Uiso 1 1 calc R . . . .
H24B H 0.5756 0.3843 0.4454 0.030 Uiso 1 1 calc R . . . .
C9 C 0.2138(3) 0.3573(2) 0.57002(18) 0.0269(6) Uani 1 1 d . . . . .
H9 H 0.1268 0.3285 0.5268 0.032 Uiso 1 1 calc R . . . .
C23 C 0.7550(3) 0.1869(2) 0.8114(2) 0.0304(7) Uani 1 1 d . . . . .
H23 H 0.6922 0.1704 0.7544 0.037 Uiso 1 1 calc R . . . .
C7 C 0.4777(3) 0.41785(19) 0.60484(17) 0.0222(6) Uani 1 1 d . . . . .
C25 C 0.5403(3) 0.1729(2) 0.45783(18) 0.0259(6) Uani 1 1 d . . . . .
C17 C 0.3509(3) 0.0639(2) 0.9405(2) 0.0310(7) Uani 1 1 d . . . . .
H17 H 0.3422 0.0245 0.8775 0.037 Uiso 1 1 calc R . . . .
C30 C 0.4866(3) 0.1446(2) 0.5275(2) 0.0309(7) Uani 1 1 d . . . . .
H30 H 0.5466 0.1611 0.5855 0.037 Uiso 1 1 calc R . . . .
C19 C 0.7818(3) 0.2312(2) 0.9749(2) 0.0279(6) Uani 1 1 d . . . . .
H19 H 0.7371 0.2460 1.0300 0.033 Uiso 1 1 calc R . . . .
C8 C 0.3495(3) 0.3751(2) 0.54095(18) 0.0252(6) Uani 1 1 d . . . . .
H8 H 0.3566 0.3584 0.4775 0.030 Uiso 1 1 calc R . . . .
C16 C 0.2957(3) 0.0214(2) 1.0014(2) 0.0385(7) Uani 1 1 d . . . . .
H16 H 0.2511 -0.0478 0.9800 0.046 Uiso 1 1 calc R . . . .
C20 C 0.9395(3) 0.2326(2) 0.9776(2) 0.0353(7) Uani 1 1 d . . . . .
H20 H 1.0031 0.2475 1.0343 0.042 Uiso 1 1 calc R . . . .
C26 C 0.4531(3) 0.1465(2) 0.3732(2) 0.0384(7) Uani 1 1 d . . . . .
H26 H 0.4900 0.1645 0.3248 0.046 Uiso 1 1 calc R . . . .
C29 C 0.3458(3) 0.0925(2) 0.5128(2) 0.0398(8) Uani 1 1 d . . . . .
H29 H 0.3087 0.0740 0.5609 0.048 Uiso 1 1 calc R . . . .
C13 C 0.4283(3) 0.2213(2) 1.0636(2) 0.0356(7) Uani 1 1 d . . . . .
H13 H 0.4743 0.2901 1.0856 0.043 Uiso 1 1 calc R . . . .
C21 C 1.0041(3) 0.2120(2) 0.8967(2) 0.0418(8) Uani 1 1 d . . . . .
H21 H 1.1124 0.2137 0.8983 0.050 Uiso 1 1 calc R . . . .
C15 C 0.3048(3) 0.0780(3) 1.0923(2) 0.0438(8) Uani 1 1 d . . . . .
H15 H 0.2656 0.0483 1.1335 0.053 Uiso 1 1 calc R . . . .
C22 C 0.9131(3) 0.1895(2) 0.8150(2) 0.0396(8) Uani 1 1 d . . . . .
H22 H 0.9586 0.1755 0.7601 0.047 Uiso 1 1 calc R . . . .
C28 C 0.2594(3) 0.0673(3) 0.4288(2) 0.0458(8) Uani 1 1 d . . . . .
H28 H 0.1626 0.0314 0.4189 0.055 Uiso 1 1 calc R . . . .
C14 C 0.3706(4) 0.1781(3) 1.1239(2) 0.0455(8) Uani 1 1 d . . . . .
H14 H 0.3766 0.2174 1.1868 0.055 Uiso 1 1 calc R . . . .
C27 C 0.3131(4) 0.0941(3) 0.3587(2) 0.0505(9) Uani 1 1 d . . . . .
H27 H 0.2535 0.0764 0.3006 0.061 Uiso 1 1 calc R . . . .
B2 B 0.3119(3) 0.4503(2) 0.8297(2) 0.0233(7) Uani 1 1 d . . . . .
B1 B 0.7199(3) 0.5238(2) 0.6536(2) 0.0261(7) Uani 1 1 d . . . . .
C31 C 0.8013(3) 0.2117(2) 0.3742(2) 0.0322(7) Uani 1 1 d D . . . .
C32 C 0.8399(4) 0.1099(2) 0.3374(2) 0.0463(8) Uani 1 1 d . . . . .
H32 H 0.8208 0.0606 0.3677 0.056 Uiso 1 1 calc R . . . .
C33 C 0.9060(4) 0.0770(3) 0.2573(2) 0.0533(9) Uani 1 1 d . . . . .
H33 H 0.9311 0.0056 0.2331 0.064 Uiso 1 1 calc R . . . .
C34 C 0.9353(4) 0.1453(3) 0.2133(3) 0.0597(11) Uani 1 1 d D . . . .
H34 H 0.9987 0.1262 0.1657 0.072 Uiso 0.68 1 calc R . P A 1
H34A H 0.9363 0.1272 0.1492 0.072 Uiso 0.32 1 calc R . P B 2
C36 C 0.8052(7) 0.2791(4) 0.3193(4) 0.0457(14) Uani 0.68 1 d D . P C 1
H36 H 0.7628 0.3464 0.3384 0.055 Uiso 0.68 1 calc R . P C 1
C35 C 0.8704(8) 0.2472(4) 0.2384(4) 0.0518(15) Uani 0.68 1 d D . P C 1
H35 H 0.8721 0.2910 0.2011 0.062 Uiso 0.68 1 calc R . P C 1
C36A C 0.8922(12) 0.2793(8) 0.3511(7) 0.036(3) Uani 0.32 1 d D . P C 2
H36A H 0.9066 0.3506 0.3884 0.043 Uiso 0.32 1 calc R . P C 2
C35A C 0.9630(13) 0.2429(8) 0.2729(7) 0.046(3) Uani 0.32 1 d D . P C 2
H35A H 1.0341 0.2884 0.2607 0.055 Uiso 0.32 1 calc R . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C11 P1 S1 112.74(9) . . ?
C12 P1 S1 114.66(9) . . ?
C12 P1 C11 101.99(11) . . ?
C12 P1 C18 107.93(12) . . ?
C18 P1 S1 113.36(9) . . ?
C18 P1 C11 105.14(11) . . ?
C24 P2 S2 113.20(9) . . ?
C25 P2 S2 112.58(9) . . ?
C25 P2 C24 105.79(12) . . ?
C25 P2 C31 105.60(13) . . ?
C31 P2 S2 115.60(10) . . ?
C31 P2 C24 103.08(12) . . ?
C5 N1 C1 121.1(2) . . ?
C5 N1 B1 120.6(2) . . ?
C1 N1 B1 118.3(2) . . ?
C10 N2 C6 120.9(2) . . ?
C10 N2 B2 121.1(2) . . ?
C6 N2 B2 118.0(2) . . ?
C11 N3 B2 121.2(2) . . ?
C2 N3 C11 120.8(2) . . ?
C2 N3 B2 118.0(2) . . ?
C24 N4 B1 122.0(2) . . ?
C7 N4 C24 120.7(2) . . ?
C7 N4 B1 117.3(2) . . ?
C4 C3 C2 120.1(2) . . ?
N3 C11 P1 113.00(17) . . ?
C5 C4 C3 119.8(2) . . ?
N3 C2 C3 124.2(2) . . ?
N3 C2 C1 118.0(2) . . ?
C3 C2 C1 117.8(2) . . ?
N1 C5 C4 121.1(2) . . ?
N1 C1 C2 120.0(2) . . ?
N1 C1 C6 117.1(2) . . ?
C2 C1 C6 122.3(2) . . ?
C17 C12 P1 118.0(2) . . ?
C13 C12 P1 123.0(2) . . ?
C13 C12 C17 118.9(3) . . ?
C23 C18 P1 119.0(2) . . ?
C19 C18 P1 121.3(2) . . ?
C19 C18 C23 119.5(2) . . ?
N2 C10 C9 121.2(2) . . ?
N2 C6 C1 117.2(2) . . ?
N2 C6 C7 119.8(2) . . ?
C7 C6 C1 122.5(2) . . ?
N4 C24 P2 113.12(18) . . ?
C8 C9 C10 120.0(2) . . ?
C22 C23 C18 119.6(3) . . ?
N4 C7 C6 118.0(2) . . ?
N4 C7 C8 123.9(2) . . ?
C8 C7 C6 118.1(2) . . ?
C30 C25 P2 119.6(2) . . ?
C26 C25 P2 121.0(2) . . ?
C26 C25 C30 119.4(3) . . ?
C16 C17 C12 120.1(3) . . ?
C29 C30 C25 120.1(3) . . ?
C20 C19 C18 120.5(3) . . ?
C9 C8 C7 120.0(2) . . ?
C15 C16 C17 120.6(3) . . ?
C19 C20 C21 119.4(3) . . ?
C27 C26 C25 120.3(3) . . ?
C28 C29 C30 120.2(3) . . ?
C12 C13 C14 120.4(3) . . ?
C22 C21 C20 120.5(3) . . ?
C16 C15 C14 120.0(3) . . ?
C21 C22 C23 120.5(3) . . ?
C29 C28 C27 120.0(3) . . ?
C15 C14 C13 119.9(3) . . ?
C26 C27 C28 120.0(3) . . ?
F4 B2 N2 105.7(2) . . ?
F4 B2 N3 111.5(2) . . ?
F3 B2 F4 109.5(2) . . ?
F3 B2 N2 109.8(2) . . ?
F3 B2 N3 112.3(2) . . ?
N3 B2 N2 107.7(2) . . ?
F1 B1 F2 110.5(2) . . ?
F1 B1 N1 109.9(2) . . ?
F1 B1 N4 112.6(2) . . ?
F2 B1 N1 105.2(2) . . ?
F2 B1 N4 111.0(2) . . ?
N4 B1 N1 107.3(2) . . ?
C32 C31 P2 119.4(2) . . ?
C32 C31 C36 117.7(3) . . ?
C36 C31 P2 122.1(3) . . ?
C36A C31 P2 121.8(4) . . ?
C36A C31 C32 111.7(5) . . ?
C31 C32 C33 121.5(3) . . ?
C34 C33 C32 120.6(3) . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 C35A 110.5(6) . . ?
C35 C36 C31 120.6(5) . . ?
C36 C35 C34 117.5(5) . . ?
C31 C36A C35A 119.3(8) . . ?
C34 C35A C36A 122.6(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 S1 1.9418(10) . ?
P1 C11 1.846(2) . ?
P1 C12 1.815(3) . ?
P1 C18 1.816(3) . ?
P2 S2 1.9453(10) . ?
P2 C24 1.844(3) . ?
P2 C25 1.816(3) . ?
P2 C31 1.816(3) . ?
F4 B2 1.402(3) . ?
F1 B1 1.375(3) . ?
F2 B1 1.403(3) . ?
F3 B2 1.378(3) . ?
N1 C5 1.338(3) . ?
N1 C1 1.362(3) . ?
N1 B1 1.582(4) . ?
N2 C10 1.335(3) . ?
N2 C6 1.373(3) . ?
N2 B2 1.581(4) . ?
N3 C11 1.451(3) . ?
N3 C2 1.373(3) . ?
N3 B2 1.505(3) . ?
N4 C24 1.452(3) . ?
N4 C7 1.376(3) . ?
N4 B1 1.510(4) . ?
C3 C4 1.375(4) . ?
C3 C2 1.402(3) . ?
C4 C5 1.373(4) . ?
C2 C1 1.412(3) . ?
C1 C6 1.450(3) . ?
C12 C17 1.394(4) . ?
C12 C13 1.388(4) . ?
C18 C23 1.394(4) . ?
C18 C19 1.388(4) . ?
C10 C9 1.376(4) . ?
C6 C7 1.409(3) . ?
C9 C8 1.372(4) . ?
C23 C22 1.387(4) . ?
C7 C8 1.402(3) . ?
C25 C30 1.387(4) . ?
C25 C26 1.383(4) . ?
C17 C16 1.380(4) . ?
C30 C29 1.381(4) . ?
C19 C20 1.383(4) . ?
C16 C15 1.371(4) . ?
C20 C21 1.390(4) . ?
C26 C27 1.377(4) . ?
C29 C28 1.374(4) . ?
C13 C14 1.389(4) . ?
C21 C22 1.366(4) . ?
C15 C14 1.379(4) . ?
C28 C27 1.382(4) . ?
C31 C32 1.366(4) . ?
C31 C36 1.430(6) . ?
C31 C36A 1.366(9) . ?
C32 C33 1.382(4) . ?
C33 C34 1.347(5) . ?
C34 C35 1.439(6) . ?
C34 C35A 1.348(10) . ?
C36 C35 1.388(6) . ?
C36A C35A 1.383(12) . ?
