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#$Date: 2021-06-05 21:32:35 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266008 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707080.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_7707080
loop_
_publ_author_name
'Panova, Yulia'
'Khristolyubova, Alexandra'
'Zolotareva, Natalia'
'Sushev, Vyacheslav'
'Galperin, Vadim'
'Rumyantcev, Roman'
'Fukin, Georgy'
'Kornev, Alexander'
_publ_section_title
;
 Interaction of dicoordinate phosphorus with boranes: chemistry of
 3a,6a-diaza-1,4-diphosphapentalene as masked phosphinidene.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5890
_journal_page_last               5898
_journal_paper_doi               10.1039/d1dt00747e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C30.5 H19 B Cl F15 N2 O P2'
_chemical_formula_weight         822.68
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-29 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                97.5990(10)
_cell_angle_beta                 100.6420(10)
_cell_angle_gamma                110.4190(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3112(4)
_cell_length_b                   11.7738(5)
_cell_length_c                   16.1431(6)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.52
_cell_volume                     1592.42(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20336
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.058
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.7074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       plate
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         7606
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0467
_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)+(0.0242P)²+1.7200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6092
_reflns_number_total             7606
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00747e2.cif
_cod_data_source_block           pnnpbphfm_a
_cod_depositor_comments
'Adding full bibliography for 7707078--7707081.cif.'
_cod_original_formula_sum        'C30.50 H19 B Cl F15 N2 O P2'
_cod_database_code               7707080
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.982
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
B1 B 1.4428(3) 0.5738(2) -0.25841(14) 0.0140(4) Uani 1 1 d . . . . .
O1 O 1.41741(16) 0.69507(12) -0.25044(9) 0.0158(3) Uani 1 1 d . . . . .
P1 P 1.39089(6) 0.77190(5) -0.31760(3) 0.01346(11) Uani 1 1 d . . . . .
H1 H 1.499(3) 0.788(2) -0.3590(14) 0.017(6) Uiso 1 1 d . . . . .
H2 H 1.261(3) 0.713(2) -0.3692(15) 0.023(6) Uiso 1 1 d . . . . .
P2 P 1.19883(6) 1.04689(5) -0.44087(4) 0.01714(12) Uani 1 1 d . . . . .
N1 N 1.33940(19) 0.89168(15) -0.42645(11) 0.0149(3) Uani 1 1 d . . . . .
N2 N 1.29436(19) 0.97342(15) -0.38120(11) 0.0143(3) Uani 1 1 d . . . . .
F1 F 1.20372(14) 0.31031(10) -0.27245(7) 0.0207(3) Uani 1 1 d . . . . .
F2 F 1.07711(16) 0.22858(12) -0.14837(9) 0.0305(3) Uani 1 1 d . . . . .
F3 F 1.16437(17) 0.37554(14) 0.01195(9) 0.0377(4) Uani 1 1 d . . . . .
F4 F 1.38662(17) 0.61000(13) 0.04447(8) 0.0337(3) Uani 1 1 d . . . . .
F5 F 1.51950(15) 0.69586(11) -0.07901(8) 0.0242(3) Uani 1 1 d . . . . .
F6 F 1.57846(14) 0.39461(11) -0.22353(8) 0.0219(3) Uani 1 1 d . . . . .
F7 F 1.88544(16) 0.43400(13) -0.17029(9) 0.0342(3) Uani 1 1 d . . . . .
F8 F 2.11189(15) 0.65901(15) -0.16292(10) 0.0407(4) Uani 1 1 d . . . . .
F9 F 2.02372(16) 0.84607(14) -0.20478(10) 0.0406(4) Uani 1 1 d . . . . .
F10 F 1.72424(15) 0.81542(12) -0.24625(9) 0.0294(3) Uani 1 1 d . . . . .
F11 F 1.11109(13) 0.50942(11) -0.33323(7) 0.0180(2) Uani 1 1 d . . . . .
F12 F 0.93808(13) 0.37394(11) -0.48756(8) 0.0226(3) Uani 1 1 d . . . . .
F13 F 1.06759(16) 0.26664(12) -0.59715(8) 0.0298(3) Uani 1 1 d . . . . .
F14 F 1.38071(16) 0.30691(12) -0.54847(8) 0.0275(3) Uani 1 1 d . . . . .
F15 F 1.55968(14) 0.44837(11) -0.39782(8) 0.0217(3) Uani 1 1 d . . . . .
C1 C 1.3935(2) 0.90975(17) -0.25490(12) 0.0139(4) Uani 1 1 d . . . . .
C2 C 1.3372(2) 0.98746(18) -0.29058(13) 0.0146(4) Uani 1 1 d . . . . .
C3 C 1.3202(2) 1.09644(18) -0.23985(14) 0.0192(4) Uani 1 1 d . . . . .
H3A H 1.211073 1.092192 -0.260212 0.023 Uiso 1 1 calc R U . . .
H3B H 1.393550 1.173849 -0.250724 0.023 Uiso 1 1 calc R U . . .
C4 C 1.3547(3) 1.1012(2) -0.14337(14) 0.0237(5) Uani 1 1 d . . . . .
H4A H 1.261063 1.042660 -0.129406 0.028 Uiso 1 1 calc R U . . .
H4B H 1.376476 1.185726 -0.111676 0.028 Uiso 1 1 calc R U . . .
C5 C 1.4967(3) 1.0669(2) -0.11511(15) 0.0254(5) Uani 1 1 d . . . . .
H5A H 1.523093 1.076460 -0.051641 0.030 Uiso 1 1 calc R U . . .
H5B H 1.589429 1.123452 -0.131020 0.030 Uiso 1 1 calc R U . . .
C6 C 1.4598(3) 0.93303(19) -0.15844(13) 0.0216(4) Uani 1 1 d . . . . .
H6A H 1.557568 0.915882 -0.147183 0.026 Uiso 1 1 calc R U . . .
H6B H 1.382072 0.875866 -0.133390 0.026 Uiso 1 1 calc R U . . .
C7 C 1.2157(2) 0.96535(18) -0.53243(13) 0.0165(4) Uani 1 1 d . . . . .
C8 C 1.2957(2) 0.88751(18) -0.51016(13) 0.0145(4) Uani 1 1 d . . . . .
C9 C 1.3385(2) 0.80841(19) -0.57428(13) 0.0187(4) Uani 1 1 d . . . . .
H9A H 1.314747 0.725204 -0.560705 0.022 Uiso 1 1 calc R U . . .
H9B H 1.453426 0.846298 -0.570097 0.022 Uiso 1 1 calc R U . . .
C10 C 1.2460(3) 0.7955(2) -0.66627(14) 0.0227(5) Uani 1 1 d . . . . .
H10A H 1.294255 0.761757 -0.708034 0.027 Uiso 1 1 calc R U . . .
H10B H 1.135659 0.736299 -0.675496 0.027 Uiso 1 1 calc R U . . .
C11 C 1.2457(2) 0.9201(2) -0.68246(14) 0.0216(4) Uani 1 1 d . . . . .
H11A H 1.194437 0.910502 -0.743828 0.026 Uiso 1 1 calc R U . . .
H11B H 1.355994 0.980689 -0.670318 0.026 Uiso 1 1 calc R U . . .
C12 C 1.1571(2) 0.9689(2) -0.62520(13) 0.0208(4) Uani 1 1 d . . . . .
H12A H 1.172692 1.055211 -0.629725 0.025 Uiso 1 1 calc R U . . .
H12B H 1.042427 0.917584 -0.645296 0.025 Uiso 1 1 calc R U . . .
C13 C 1.3657(2) 0.51016(18) -0.18377(12) 0.0140(4) Uani 1 1 d . . . . .
C14 C 1.2545(2) 0.39127(18) -0.19509(13) 0.0160(4) Uani 1 1 d . . . . .
C15 C 1.1861(2) 0.34485(19) -0.13163(14) 0.0202(4) Uani 1 1 d . . . . .
C16 C 1.2298(3) 0.4188(2) -0.05065(14) 0.0230(5) Uani 1 1 d . . . . .
C17 C 1.3422(3) 0.5375(2) -0.03461(13) 0.0217(4) Uani 1 1 d . . . . .
C18 C 1.4075(2) 0.57960(19) -0.10015(13) 0.0175(4) Uani 1 1 d . . . . .
C19 C 1.6329(2) 0.60250(18) -0.23515(12) 0.0156(4) Uani 1 1 d . . . . .
C20 C 1.6862(2) 0.51008(19) -0.21621(13) 0.0180(4) Uani 1 1 d . . . . .
C21 C 1.8433(3) 0.5266(2) -0.19128(14) 0.0233(5) Uani 1 1 d . . . . .
C22 C 1.9583(2) 0.6402(2) -0.18669(15) 0.0270(5) Uani 1 1 d . . . . .
C23 C 1.9136(2) 0.7347(2) -0.20656(15) 0.0263(5) Uani 1 1 d . . . . .
C24 C 1.7541(2) 0.7149(2) -0.22909(14) 0.0209(4) Uani 1 1 d . . . . .
C25 C 1.3461(2) 0.48903(17) -0.35621(12) 0.0138(4) Uani 1 1 d . . . . .
C26 C 1.1856(2) 0.46412(17) -0.38539(13) 0.0147(4) Uani 1 1 d . . . . .
C27 C 1.0922(2) 0.39224(18) -0.46431(13) 0.0174(4) Uani 1 1 d . . . . .
C28 C 1.1571(3) 0.33791(19) -0.52004(13) 0.0196(4) Uani 1 1 d . . . . .
C29 C 1.3146(2) 0.35860(19) -0.49501(13) 0.0190(4) Uani 1 1 d . . . . .
C30 C 1.4053(2) 0.43325(18) -0.41540(13) 0.0161(4) Uani 1 1 d . . . . .
C1S C 1.0638(11) 0.0856(8) -0.0016(7) 0.035(2) Uani 0.25 1 d D U P A -1
H1SA H 1.094027 0.090659 -0.057050 0.042 Uiso 0.25 1 calc R U P A -1
H1SB H 1.132320 0.163616 0.040624 0.042 Uiso 0.25 1 calc R U P A -1
Cl1S Cl 0.8687(10) 0.0681(6) -0.0156(7) 0.0449(19) Uani 0.25 1 d D U P A -1
Cl2S Cl 1.0903(9) -0.0371(6) 0.0347(5) 0.078(2) Uani 0.25 1 d D U P A -1
C1Q C 1.1289(10) 0.0426(7) 0.0355(6) 0.0196(18) Uani 0.25 1 d D U P B -2
H1QA H 1.216368 0.106831 0.020914 0.024 Uiso 0.25 1 calc R U P B -2
H1QB H 1.134179 0.065001 0.097640 0.024 Uiso 0.25 1 calc R U P B -2
Cl1Q Cl 0.9451(14) 0.0214(14) -0.0289(10) 0.208(7) Uani 0.25 1 d D U P B -2
Cl2Q Cl 1.1324(8) -0.1025(5) 0.0082(6) 0.0318(11) Uani 0.25 1 d D U P B -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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 B1 C19 109.77(15) . . ?
O1 B1 C13 103.74(15) . . ?
C19 B1 C13 109.12(15) . . ?
O1 B1 C25 108.16(15) . . ?
C19 B1 C25 113.97(16) . . ?
C13 B1 C25 111.57(16) . . ?
B1 O1 P1 131.67(13) . . ?
O1 P1 C1 103.88(8) . . ?
O1 P1 H1 108.4(10) . . ?
C1 P1 H1 115.6(10) . . ?
O1 P1 H2 108.8(11) . . ?
C1 P1 H2 111.5(11) . . ?
H1 P1 H2 108.4(15) . . ?
N2 P2 C7 88.83(9) . . ?
C8 N1 N2 109.71(16) . . ?
N1 N2 C2 114.87(16) . . ?
N1 N2 P2 115.89(13) . . ?
C2 N2 P2 129.21(14) . . ?
C2 C1 C6 121.63(18) . . ?
C2 C1 P1 122.24(15) . . ?
C6 C1 P1 116.11(14) . . ?
C1 C2 N2 120.96(18) . . ?
C1 C2 C3 124.11(18) . . ?
N2 C2 C3 114.89(17) . . ?
C2 C3 C4 112.74(17) . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 C5 110.34(18) . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 110.06(18) . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.2 . . ?
C1 C6 C5 111.09(18) . . ?
C1 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C12 121.47(18) . . ?
C8 C7 P2 109.92(15) . . ?
C12 C7 P2 128.62(15) . . ?
N1 C8 C7 115.65(18) . . ?
N1 C8 C9 120.32(17) . . ?
C7 C8 C9 123.96(18) . . ?
C8 C9 C10 110.79(17) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 111.32(17) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 110.81(18) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C7 C12 C11 110.71(17) . . ?
C7 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C18 113.52(18) . . ?
C14 C13 B1 126.68(17) . . ?
C18 C13 B1 119.76(17) . . ?
F1 C14 C15 114.55(17) . . ?
F1 C14 C13 120.99(18) . . ?
C15 C14 C13 124.45(18) . . ?
F2 C15 C16 119.94(19) . . ?
F2 C15 C14 120.69(19) . . ?
C16 C15 C14 119.36(19) . . ?
F3 C16 C15 120.3(2) . . ?
F3 C16 C17 120.59(19) . . ?
C15 C16 C17 119.1(2) . . ?
F4 C17 C16 119.5(2) . . ?
F4 C17 C18 121.11(19) . . ?
C16 C17 C18 119.36(19) . . ?
F5 C18 C17 115.95(18) . . ?
F5 C18 C13 119.89(18) . . ?
C17 C18 C13 124.16(19) . . ?
C24 C19 C20 113.33(18) . . ?
C24 C19 B1 126.50(18) . . ?
C20 C19 B1 120.14(17) . . ?
F6 C20 C21 116.60(18) . . ?
F6 C20 C19 118.76(17) . . ?
C21 C20 C19 124.6(2) . . ?
F7 C21 C22 119.57(19) . . ?
F7 C21 C20 121.1(2) . . ?
C22 C21 C20 119.3(2) . . ?
F8 C22 C23 120.3(2) . . ?
F8 C22 C21 120.7(2) . . ?
C23 C22 C21 118.95(19) . . ?
F9 C23 C22 120.2(2) . . ?
F9 C23 C24 120.0(2) . . ?
C22 C23 C24 119.8(2) . . ?
F10 C24 C19 121.53(18) . . ?
F10 C24 C23 114.51(19) . . ?
C19 C24 C23 124.0(2) . . ?
C30 C25 C26 113.16(17) . . ?
C30 C25 B1 127.36(17) . . ?
C26 C25 B1 119.45(17) . . ?
F11 C26 C27 115.72(17) . . ?
F11 C26 C25 119.55(17) . . ?
C27 C26 C25 124.70(18) . . ?
F12 C27 C26 120.72(18) . . ?
F12 C27 C28 119.72(18) . . ?
C26 C27 C28 119.56(18) . . ?
F13 C28 C29 120.89(19) . . ?
F13 C28 C27 120.52(19) . . ?
C29 C28 C27 118.59(18) . . ?
F14 C29 C28 119.65(18) . . ?
F14 C29 C30 120.32(18) . . ?
C28 C29 C30 120.03(18) . . ?
F15 C30 C29 114.99(17) . . ?
F15 C30 C25 121.06(17) . . ?
C29 C30 C25 123.95(18) . . ?
Cl2S C1S Cl1S 109.9(6) . . ?
Cl2S C1S H1SA 109.7 . . ?
Cl1S C1S H1SA 109.7 . . ?
Cl2S C1S H1SB 109.7 . . ?
Cl1S C1S H1SB 109.7 . . ?
H1SA C1S H1SB 108.2 . . ?
Cl2Q C1Q Cl1Q 100.9(7) . . ?
Cl2Q C1Q H1QA 111.6 . . ?
Cl1Q C1Q H1QA 111.6 . . ?
Cl2Q C1Q H1QB 111.6 . . ?
Cl1Q C1Q H1QB 111.6 . . ?
H1QA C1Q H1QB 109.4 . . ?
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
B1 O1 1.520(3) . ?
B1 C19 1.641(3) . ?
B1 C13 1.647(3) . ?
B1 C25 1.652(3) . ?
O1 P1 1.5398(14) . ?
P1 C1 1.7857(19) . ?
P1 H1 1.28(2) . ?
P1 H2 1.24(2) . ?
P2 N2 1.7053(17) . ?
P2 C7 1.717(2) . ?
N1 C8 1.326(3) . ?
N1 N2 1.358(2) . ?
N2 C2 1.415(3) . ?
F1 C14 1.358(2) . ?
F2 C15 1.345(2) . ?
F3 C16 1.341(2) . ?
F4 C17 1.342(2) . ?
F5 C18 1.351(2) . ?
F6 C20 1.353(2) . ?
F7 C21 1.343(3) . ?
F8 C22 1.340(2) . ?
F9 C23 1.346(3) . ?
F10 C24 1.358(2) . ?
F11 C26 1.353(2) . ?
F12 C27 1.345(2) . ?
F13 C28 1.342(2) . ?
F14 C29 1.346(2) . ?
F15 C30 1.355(2) . ?
C1 C2 1.344(3) . ?
C1 C6 1.515(3) . ?
C2 C3 1.501(3) . ?
C3 C4 1.520(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.522(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.528(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.410(3) . ?
C7 C12 1.508(3) . ?
C8 C9 1.502(3) . ?
C9 C10 1.532(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.524(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.528(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.384(3) . ?
C13 C18 1.391(3) . ?
C14 C15 1.378(3) . ?
C15 C16 1.374(3) . ?
C16 C17 1.378(3) . ?
C17 C18 1.378(3) . ?
C19 C24 1.385(3) . ?
C19 C20 1.390(3) . ?
C20 C21 1.379(3) . ?
C21 C22 1.374(3) . ?
C22 C23 1.372(3) . ?
C23 C24 1.388(3) . ?
C25 C30 1.389(3) . ?
C25 C26 1.392(3) . ?
C26 C27 1.374(3) . ?
C27 C28 1.379(3) . ?
C28 C29 1.372(3) . ?
C29 C30 1.386(3) . ?
C1S Cl2S 1.706(5) . ?
C1S Cl1S 1.722(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1Q Cl2Q 1.720(5) . ?
C1Q Cl1Q 1.746(5) . ?
C1Q H1QA 0.9900 . ?
C1Q H1QB 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
P1 H1 F14 1.28(2) 2.41(2) 3.5501(13) 147.3(15) 2_864 yes
P1 H2 F11 1.24(2) 2.52(2) 3.2147(13) 113.2(14) . yes
P1 H2 F12 1.24(2) 2.51(2) 3.6833(12) 157.6(16) 2_764 yes
C3 H3A F1 0.99 2.63 3.137(2) 112.3 1_565 yes
C3 H3B F6 0.99 2.49 3.436(2) 159.4 1_565 yes
C9 H9A F12 0.99 2.55 3.146(2) 118.4 2_764 yes
C1S^a H1SA^a F2 0.99 2.36 3.079(8) 129.0 . yes
C1S^a H1SB^a F3 0.99 2.52 3.174(8) 123.1 . yes
C1Q^b H1QA^b F5 0.99 2.63 3.499(8) 146.7 2_865 yes
C1Q^b H1QB^b F10 0.99 2.47 3.379(8) 151.9 2_865 yes
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
C19 B1 O1 P1 94.02(19) . . . . ?
C13 B1 O1 P1 -149.47(14) . . . . ?
C25 B1 O1 P1 -30.9(2) . . . . ?
B1 O1 P1 C1 -173.76(16) . . . . ?
C8 N1 N2 C2 -178.95(16) . . . . ?
C8 N1 N2 P2 -0.4(2) . . . . ?
C7 P2 N2 N1 0.54(14) . . . . ?
C7 P2 N2 C2 178.85(17) . . . . ?
O1 P1 C1 C2 -163.58(16) . . . . ?
O1 P1 C1 C6 15.16(17) . . . . ?
C6 C1 C2 N2 171.91(17) . . . . ?
P1 C1 C2 N2 -9.4(3) . . . . ?
C6 C1 C2 C3 -5.8(3) . . . . ?
P1 C1 C2 C3 172.91(15) . . . . ?
N1 N2 C2 C1 -10.7(3) . . . . ?
P2 N2 C2 C1 170.95(15) . . . . ?
N1 N2 C2 C3 167.16(16) . . . . ?
P2 N2 C2 C3 -11.2(2) . . . . ?
C1 C2 C3 C4 -6.9(3) . . . . ?
N2 C2 C3 C4 175.26(17) . . . . ?
C2 C3 C4 C5 40.9(2) . . . . ?
C3 C4 C5 C6 -63.6(2) . . . . ?
C2 C1 C6 C5 -16.4(3) . . . . ?
P1 C1 C6 C5 164.87(15) . . . . ?
C4 C5 C6 C1 50.1(2) . . . . ?
N2 P2 C7 C8 -0.51(14) . . . . ?
N2 P2 C7 C12 179.00(19) . . . . ?
N2 N1 C8 C7 0.0(2) . . . . ?
N2 N1 C8 C9 177.03(16) . . . . ?
C12 C7 C8 N1 -179.12(17) . . . . ?
P2 C7 C8 N1 0.4(2) . . . . ?
C12 C7 C8 C9 3.9(3) . . . . ?
P2 C7 C8 C9 -176.52(15) . . . . ?
N1 C8 C9 C10 167.46(18) . . . . ?
C7 C8 C9 C10 -15.7(3) . . . . ?
C8 C9 C10 C11 45.0(2) . . . . ?
C9 C10 C11 C12 -64.7(2) . . . . ?
C8 C7 C12 C11 -20.9(3) . . . . ?
P2 C7 C12 C11 159.68(16) . . . . ?
C10 C11 C12 C7 50.2(2) . . . . ?
O1 B1 C13 C14 127.79(19) . . . . ?
C19 B1 C13 C14 -115.3(2) . . . . ?
C25 B1 C13 C14 11.6(3) . . . . ?
O1 B1 C13 C18 -49.7(2) . . . . ?
C19 B1 C13 C18 67.3(2) . . . . ?
C25 B1 C13 C18 -165.91(17) . . . . ?
C18 C13 C14 F1 -178.35(17) . . . . ?
B1 C13 C14 F1 4.0(3) . . . . ?
C18 C13 C14 C15 1.9(3) . . . . ?
B1 C13 C14 C15 -175.73(19) . . . . ?
F1 C14 C15 F2 -0.7(3) . . . . ?
C13 C14 C15 F2 179.04(18) . . . . ?
F1 C14 C15 C16 179.59(19) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
F2 C15 C16 F3 0.1(3) . . . . ?
C14 C15 C16 F3 179.79(19) . . . . ?
F2 C15 C16 C17 179.72(19) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
F3 C16 C17 F4 0.2(3) . . . . ?
C15 C16 C17 F4 -179.4(2) . . . . ?
F3 C16 C17 C18 -180.0(2) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
F4 C17 C18 F5 1.3(3) . . . . ?
C16 C17 C18 F5 -178.53(19) . . . . ?
F4 C17 C18 C13 -179.14(19) . . . . ?
C16 C17 C18 C13 1.0(3) . . . . ?
C14 C13 C18 F5 177.46(17) . . . . ?
B1 C13 C18 F5 -4.7(3) . . . . ?
C14 C13 C18 C17 -2.1(3) . . . . ?
B1 C13 C18 C17 175.72(19) . . . . ?
O1 B1 C19 C24 -14.4(3) . . . . ?
C13 B1 C19 C24 -127.4(2) . . . . ?
C25 B1 C19 C24 107.1(2) . . . . ?
O1 B1 C19 C20 163.37(17) . . . . ?
C13 B1 C19 C20 50.3(2) . . . . ?
C25 B1 C19 C20 -75.1(2) . . . . ?
C24 C19 C20 F6 -177.21(17) . . . . ?
B1 C19 C20 F6 4.8(3) . . . . ?
C24 C19 C20 C21 1.8(3) . . . . ?
B1 C19 C20 C21 -176.24(19) . . . . ?
F6 C20 C21 F7 -4.0(3) . . . . ?
C19 C20 C21 F7 176.97(19) . . . . ?
F6 C20 C21 C22 176.91(19) . . . . ?
C19 C20 C21 C22 -2.1(3) . . . . ?
F7 C21 C22 F8 1.1(3) . . . . ?
C20 C21 C22 F8 -179.8(2) . . . . ?
F7 C21 C22 C23 -178.6(2) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
F8 C22 C23 F9 2.0(3) . . . . ?
C21 C22 C23 F9 -178.3(2) . . . . ?
F8 C22 C23 C24 -178.5(2) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C20 C19 C24 F10 179.27(19) . . . . ?
B1 C19 C24 F10 -2.9(3) . . . . ?
C20 C19 C24 C23 0.1(3) . . . . ?
B1 C19 C24 C23 178.0(2) . . . . ?
F9 C23 C24 F10 -1.3(3) . . . . ?
C22 C23 C24 F10 179.2(2) . . . . ?
F9 C23 C24 C19 178.0(2) . . . . ?
C22 C23 C24 C19 -1.6(4) . . . . ?
O1 B1 C25 C30 128.1(2) . . . . ?
C19 B1 C25 C30 5.7(3) . . . . ?
C13 B1 C25 C30 -118.4(2) . . . . ?
O1 B1 C25 C26 -54.1(2) . . . . ?
C19 B1 C25 C26 -176.47(17) . . . . ?
C13 B1 C25 C26 59.4(2) . . . . ?
C30 C25 C26 F11 177.97(17) . . . . ?
B1 C25 C26 F11 -0.1(3) . . . . ?
C30 C25 C26 C27 -0.1(3) . . . . ?
B1 C25 C26 C27 -178.18(19) . . . . ?
F11 C26 C27 F12 2.5(3) . . . . ?
C25 C26 C27 F12 -179.40(18) . . . . ?
F11 C26 C27 C28 -177.22(17) . . . . ?
C25 C26 C27 C28 0.9(3) . . . . ?
F12 C27 C28 F13 -0.2(3) . . . . ?
C26 C27 C28 F13 179.50(19) . . . . ?
F12 C27 C28 C29 179.62(18) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
F13 C28 C29 F14 0.1(3) . . . . ?
C27 C28 C29 F14 -179.76(19) . . . . ?
F13 C28 C29 C30 179.51(19) . . . . ?
C27 C28 C29 C30 -0.3(3) . . . . ?
F14 C29 C30 F15 0.1(3) . . . . ?
C28 C29 C30 F15 -179.29(18) . . . . ?
F14 C29 C30 C25 -179.36(18) . . . . ?
C28 C29 C30 C25 1.2(3) . . . . ?
C26 C25 C30 F15 179.55(17) . . . . ?
B1 C25 C30 F15 -2.5(3) . . . . ?
C26 C25 C30 C29 -1.0(3) . . . . ?
B1 C25 C30 C29 176.95(19) . . . . ?
