#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:49:43 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716159.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_7716159
loop_
_publ_author_name
'Biskup, David'
'Schnakenburg, Gregor'
'Espinosa Ferao, Arturo'
'Streubel, Rainer'
_publ_section_title
;
 A metal and a metalloid Lewis acid bridged by a
 μ₂-phosphinidene.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9670
_journal_page_last               9674
_journal_paper_doi               10.1039/d4dt01276c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C28 H24 B N2 O5 P W, 2(C H2 Cl2)'
_chemical_formula_sum            'C30 H28 B Cl4 N2 O5 P W'
_chemical_formula_weight         863.97
_chemical_name_systematic        DB-630
_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
_audit_creation_date             2022-11-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-12-19 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                85.521(2)
_cell_angle_beta                 73.945(2)
_cell_angle_gamma                81.084(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0075(6)
_cell_length_b                   12.3330(7)
_cell_length_c                   12.9754(7)
_cell_measurement_reflns_used    8527
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      32.450
_cell_measurement_theta_min      2.857
_cell_volume                     1671.17(16)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9067
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.249
_diffrn_reflns_theta_min         2.942
_exptl_absorpt_coefficient_mu    3.865
_exptl_absorpt_correction_T_max  0.746427
_exptl_absorpt_correction_T_min  0.338087
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 188058 reflections, Rint = 0.0640
 (102821 with I > 3sig(I), Rint = 0.0531)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.44
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         9067
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0184P)²+1.6571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0483
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8719
_reflns_number_total             9067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01276c2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7716159--7716160.cif.'
_cod_database_code               7716159
_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   0.281
_shelx_estimated_absorpt_t_min   0.205
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9653(10)
 0.0347(10)
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
 B-HB \\sim B-HC \\sim B-HA
 with sigma of 0.001
4.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
W W 0.28172(2) 0.42622(2) 0.81112(2) 0.01310(3) Uani 1 1 d . . . . .
P P 0.38778(4) 0.22566(4) 0.81424(4) 0.01076(8) Uani 1 1 d . . . . .
O1 O 0.14048(17) 0.66827(13) 0.83779(15) 0.0282(4) Uani 1 1 d . . . . .
O2 O 0.3587(2) 0.43876(19) 1.02919(16) 0.0444(5) Uani 1 1 d . . . . .
O3 O 0.52627(16) 0.53296(13) 0.68140(15) 0.0261(3) Uani 1 1 d . . . . .
O4 O 0.20912(16) 0.43214(13) 0.58967(13) 0.0222(3) Uani 1 1 d . . . . .
O5 O 0.01164(18) 0.34524(17) 0.92175(17) 0.0384(4) Uani 1 1 d . . . . .
N1 N 0.54237(15) 0.22673(13) 0.83807(13) 0.0123(3) Uani 1 1 d . . . . .
N2 N 0.69055(16) 0.20200(14) 0.92301(13) 0.0142(3) Uani 1 1 d . . . . .
C1 C 0.57825(18) 0.17610(15) 0.92285(15) 0.0137(3) Uani 1 1 d . . . . .
H1 H 0.530406 0.129065 0.974565 0.016 Uiso 1 1 calc R . . . .
C2 C 0.73062(19) 0.27192(17) 0.83545(16) 0.0162(4) Uani 1 1 d . . . . .
H2 H 0.807878 0.303109 0.816002 0.019 Uiso 1 1 calc R . . . .
C3 C 0.63827(19) 0.28731(16) 0.78277(16) 0.0156(4) Uani 1 1 d . . . . .
H3 H 0.639063 0.331608 0.719376 0.019 Uiso 1 1 calc R . . . .
C4 C 0.7639(2) 0.16201(19) 1.00031(17) 0.0207(4) Uani 1 1 d . . . . .
H4A H 0.766740 0.222887 1.043446 0.031 Uiso 1 1 calc GR . . . .
H4B H 0.850995 0.131999 0.961697 0.031 Uiso 1 1 calc GR . . . .
H4C H 0.723017 0.104423 1.047474 0.031 Uiso 1 1 calc GR . . . .
C5 C 0.43340(17) 0.13789(15) 0.68661(14) 0.0110(3) Uani 1 1 d . . . . .
C6 C 0.45374(18) 0.01515(15) 0.71965(14) 0.0123(3) Uani 1 1 d . . . . .
C7 C 0.54795(19) -0.02660(16) 0.77208(15) 0.0153(4) Uani 1 1 d . . . . .
H7 H 0.597578 0.022331 0.789237 0.018 Uiso 1 1 calc R . . . .
C8 C 0.5704(2) -0.13772(16) 0.79949(16) 0.0172(4) Uani 1 1 d . . . . .
H8 H 0.635195 -0.163855 0.834423 0.021 Uiso 1 1 calc R . . . .
C9 C 0.4982(2) -0.21072(16) 0.77587(16) 0.0186(4) Uani 1 1 d . . . . .
H9 H 0.513284 -0.286719 0.794384 0.022 Uiso 1 1 calc R . . . .
C10 C 0.4040(2) -0.17109(17) 0.72499(16) 0.0176(4) Uani 1 1 d . . . . .
H10 H 0.354023 -0.220328 0.708892 0.021 Uiso 1 1 calc R . . . .
C11 C 0.38190(19) -0.05955(16) 0.69713(15) 0.0142(3) Uani 1 1 d . . . . .
H11 H 0.316905 -0.033975 0.662284 0.017 Uiso 1 1 calc R . . . .
C12 C 0.31927(18) 0.16147(15) 0.63737(15) 0.0117(3) Uani 1 1 d . . . . .
C13 C 0.19371(18) 0.16770(15) 0.70245(16) 0.0139(3) Uani 1 1 d . . . . .
H13 H 0.178565 0.163490 0.778275 0.017 Uiso 1 1 calc R . . . .
C14 C 0.09077(19) 0.17994(16) 0.65796(17) 0.0170(4) Uani 1 1 d . . . . .
H14 H 0.006241 0.184352 0.703428 0.020 Uiso 1 1 calc R . . . .
C15 C 0.1112(2) 0.18573(16) 0.54711(17) 0.0183(4) Uani 1 1 d . . . . .
H15 H 0.041070 0.194224 0.516565 0.022 Uiso 1 1 calc R . . . .
C16 C 0.2348(2) 0.17899(16) 0.48180(16) 0.0161(4) Uani 1 1 d . . . . .
H16 H 0.249230 0.182840 0.406039 0.019 Uiso 1 1 calc R . . . .
C17 C 0.33831(19) 0.16661(15) 0.52599(15) 0.0141(3) Uani 1 1 d . . . . .
H17 H 0.422613 0.161610 0.480032 0.017 Uiso 1 1 calc R . . . .
C18 C 0.55295(18) 0.17533(16) 0.60718(15) 0.0124(3) Uani 1 1 d . . . . .
C19 C 0.66860(18) 0.10666(16) 0.57339(16) 0.0152(4) Uani 1 1 d . . . . .
H19 H 0.674995 0.032139 0.598604 0.018 Uiso 1 1 calc R . . . .
C20 C 0.7754(2) 0.14555(19) 0.50302(17) 0.0199(4) Uani 1 1 d . . . . .
H20 H 0.853222 0.097305 0.481293 0.024 Uiso 1 1 calc R . . . .
C21 C 0.7686(2) 0.25354(19) 0.46481(16) 0.0205(4) Uani 1 1 d . . . . .
H21 H 0.841915 0.280377 0.418764 0.025 Uiso 1 1 calc R . . . .
C22 C 0.6529(2) 0.32233(17) 0.49478(16) 0.0180(4) Uani 1 1 d . . . . .
H22 H 0.646613 0.396298 0.467936 0.022 Uiso 1 1 calc R . . . .
C23 C 0.54678(19) 0.28346(16) 0.56363(15) 0.0148(3) Uani 1 1 d . . . . .
H23 H 0.468000 0.331018 0.581830 0.018 Uiso 1 1 calc R . . . .
C24 C 0.1910(2) 0.57947(17) 0.82867(17) 0.0195(4) Uani 1 1 d . . . . .
C25 C 0.3302(2) 0.43287(19) 0.95258(19) 0.0258(5) Uani 1 1 d . . . . .
C26 C 0.4413(2) 0.49139(16) 0.72919(18) 0.0185(4) Uani 1 1 d . . . . .
C27 C 0.23459(19) 0.42552(16) 0.66933(16) 0.0160(4) Uani 1 1 d . . . . .
C28 C 0.1101(2) 0.37078(18) 0.88557(18) 0.0224(4) Uani 1 1 d . . . . .
B B 0.3048(2) 0.14355(19) 0.94323(17) 0.0161(4) Uani 1 1 d D . . . .
HA H 0.364(2) 0.0624(15) 0.954(2) 0.030(8) Uiso 1 1 d D . . . .
HB H 0.2057(16) 0.134(3) 0.940(2) 0.040(9) Uiso 1 1 d D . . . .
HC H 0.300(3) 0.2024(19) 1.0070(17) 0.036(8) Uiso 1 1 d D . . . .
Cl1 Cl 0.90421(8) 0.62225(6) 0.73292(6) 0.04586(17) Uani 1 1 d . . . . .
Cl2 Cl 0.88967(6) 0.42923(5) 0.62284(5) 0.02860(12) Uani 1 1 d . . . . .
C29 C 0.8416(3) 0.5707(2) 0.6390(2) 0.0329(6) Uani 1 1 d . . . . .
H29A H 0.747208 0.585096 0.662681 0.039 Uiso 1 1 calc R . . . .
H29B H 0.869950 0.609921 0.568861 0.039 Uiso 1 1 calc R . . . .
Cl3 Cl 0.88536(6) 0.96447(5) 0.71043(5) 0.03348(14) Uani 1 1 d . . . . .
Cl4 Cl 1.04054(6) 0.95745(5) 0.86070(5) 0.02667(11) Uani 1 1 d . . . . .
C30 C 0.9542(2) 0.88293(19) 0.8032(2) 0.0263(5) Uani 1 1 d . . . . .
H30A H 0.885842 0.854052 0.860676 0.032 Uiso 1 1 calc R . . . .
H30B H 1.011843 0.819527 0.766308 0.032 Uiso 1 1 calc R . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
C24 W P 172.79(6) . . ?
C24 W C25 90.24(9) . . ?
C24 W C26 87.53(9) . . ?
C24 W C27 88.09(8) . . ?
C24 W C28 88.45(9) . . ?
C25 W P 84.05(7) . . ?
C25 W C28 93.76(10) . . ?
C26 W P 96.87(6) . . ?
C26 W C25 90.24(9) . . ?
C26 W C27 88.41(8) . . ?
C26 W C28 174.34(8) . . ?
C27 W P 97.72(6) . . ?
C27 W C25 177.90(8) . . ?
C27 W C28 87.47(8) . . ?
C28 W P 87.54(6) . . ?
N1 P W 107.17(5) . . ?
N1 P C5 101.73(8) . . ?
N1 P B 100.26(9) . . ?
C5 P W 121.14(6) . . ?
C5 P B 111.77(9) . . ?
B P W 111.89(7) . . ?
C1 N1 P 124.34(13) . . ?
C1 N1 C3 107.21(16) . . ?
C3 N1 P 128.07(13) . . ?
C1 N2 C2 108.74(16) . . ?
C1 N2 C4 126.56(17) . . ?
C2 N2 C4 124.68(17) . . ?
N1 C1 H1 125.3 . . ?
N2 C1 N1 109.48(17) . . ?
N2 C1 H1 125.3 . . ?
N2 C2 H2 126.6 . . ?
C3 C2 N2 106.78(17) . . ?
C3 C2 H2 126.6 . . ?
N1 C3 H3 126.1 . . ?
C2 C3 N1 107.79(17) . . ?
C2 C3 H3 126.1 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P 109.45(12) . . ?
C6 C5 C12 109.55(14) . . ?
C12 C5 P 106.38(12) . . ?
C18 C5 P 108.70(12) . . ?
C18 C5 C6 112.55(15) . . ?
C18 C5 C12 110.02(14) . . ?
C7 C6 C5 120.86(16) . . ?
C11 C6 C5 121.89(16) . . ?
C11 C6 C7 117.24(17) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.67(18) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.14(18) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.12(18) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.68(19) . . ?
C11 C10 H10 119.7 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.14(18) . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C5 120.91(16) . . ?
C17 C12 C5 120.82(17) . . ?
C17 C12 C13 117.98(17) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.12(18) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.20(19) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.34(18) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.70(18) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.66(18) . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C5 123.47(17) . . ?
C19 C18 C23 117.15(17) . . ?
C23 C18 C5 119.37(17) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.19(19) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.02(19) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.33(19) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.2 . . ?
C22 C23 C18 121.58(19) . . ?
C22 C23 H23 119.2 . . ?
O1 C24 W 178.9(2) . . ?
O2 C25 W 178.1(2) . . ?
O3 C26 W 176.02(18) . . ?
O4 C27 W 175.58(17) . . ?
O5 C28 W 175.0(2) . . ?
P B HA 111.8(15) . . ?
P B HB 109.1(16) . . ?
P B HC 100.4(14) . . ?
HA B HB 113(2) . . ?
HA B HC 112(2) . . ?
HB B HC 110(2) . . ?
Cl1 C29 H29A 109.1 . . ?
Cl1 C29 H29B 109.1 . . ?
Cl2 C29 Cl1 112.35(14) . . ?
Cl2 C29 H29A 109.1 . . ?
Cl2 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
Cl3 C30 H30A 109.2 . . ?
Cl3 C30 H30B 109.2 . . ?
Cl4 C30 Cl3 111.90(13) . . ?
Cl4 C30 H30A 109.2 . . ?
Cl4 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
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
W P 2.5688(5) . ?
W C24 1.994(2) . ?
W C25 2.059(2) . ?
W C26 2.033(2) . ?
W C27 2.046(2) . ?
W C28 2.063(2) . ?
P N1 1.8138(16) . ?
P C5 1.9540(19) . ?
P B 1.959(2) . ?
O1 C24 1.148(3) . ?
O2 C25 1.133(3) . ?
O3 C26 1.141(3) . ?
O4 C27 1.137(3) . ?
O5 C28 1.138(3) . ?
N1 C1 1.346(2) . ?
N1 C3 1.389(2) . ?
N2 C1 1.324(3) . ?
N2 C2 1.384(3) . ?
N2 C4 1.466(2) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.357(3) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.540(3) . ?
C5 C12 1.540(2) . ?
C5 C18 1.540(3) . ?
C6 C7 1.405(3) . ?
C6 C11 1.398(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(3) . ?
C12 C17 1.400(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(3) . ?
C18 C23 1.406(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9500 . ?
B HA 1.127(15) . ?
B HB 1.127(15) . ?
B HC 1.127(15) . ?
Cl1 C29 1.757(3) . ?
Cl2 C29 1.754(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
Cl3 C30 1.764(2) . ?
Cl4 C30 1.754(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
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
W P N1 C1 119.77(15) . . . . ?
W P N1 C3 -52.26(17) . . . . ?
P N1 C1 N2 -173.41(13) . . . . ?
P N1 C3 C2 173.17(14) . . . . ?
P C5 C6 C7 -60.2(2) . . . . ?
P C5 C6 C11 121.10(17) . . . . ?
P C5 C12 C13 -42.3(2) . . . . ?
P C5 C12 C17 143.96(15) . . . . ?
P C5 C18 C19 118.38(17) . . . . ?
P C5 C18 C23 -62.97(19) . . . . ?
N2 C2 C3 N1 -0.1(2) . . . . ?
C1 N1 C3 C2 0.0(2) . . . . ?
C1 N2 C2 C3 0.1(2) . . . . ?
C2 N2 C1 N1 -0.1(2) . . . . ?
C3 N1 C1 N2 0.0(2) . . . . ?
C4 N2 C1 N1 -178.51(18) . . . . ?
C4 N2 C2 C3 178.57(19) . . . . ?
C5 P N1 C1 -112.13(16) . . . . ?
C5 P N1 C3 75.84(18) . . . . ?
C5 C6 C7 C8 -177.94(18) . . . . ?
C5 C6 C11 C10 178.18(17) . . . . ?
C5 C12 C13 C14 -174.65(17) . . . . ?
C5 C12 C17 C16 174.71(17) . . . . ?
C5 C18 C19 C20 -178.43(17) . . . . ?
C5 C18 C23 C22 177.68(17) . . . . ?
C6 C5 C12 C13 75.9(2) . . . . ?
C6 C5 C12 C17 -97.83(19) . . . . ?
C6 C5 C18 C19 -3.0(2) . . . . ?
C6 C5 C18 C23 175.62(16) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C7 C6 C11 C10 -0.5(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C6 0.0(3) . . . . ?
C11 C6 C7 C8 0.8(3) . . . . ?
C12 C5 C6 C7 -176.53(17) . . . . ?
C12 C5 C6 C11 4.8(2) . . . . ?
C12 C5 C18 C19 -125.50(19) . . . . ?
C12 C5 C18 C23 53.1(2) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C12 C17 C16 0.8(3) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C16 C17 C12 -0.4(3) . . . . ?
C17 C12 C13 C14 -0.8(3) . . . . ?
C18 C5 C6 C7 60.7(2) . . . . ?
C18 C5 C6 C11 -117.92(19) . . . . ?
C18 C5 C12 C13 -159.88(17) . . . . ?
C18 C5 C12 C17 26.4(2) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C18 C23 C22 -3.6(3) . . . . ?
C19 C20 C21 C22 -1.9(3) . . . . ?
C20 C21 C22 C23 1.2(3) . . . . ?
C21 C22 C23 C18 1.6(3) . . . . ?
C23 C18 C19 C20 2.9(3) . . . . ?
B P N1 C1 2.87(18) . . . . ?
B P N1 C3 -169.17(17) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9653(10)
2 0.0347(10)
