#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:31:34 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288763 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570353.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_1570353
loop_
_publ_author_name
'Specklin, David'
'Boegli, Marie-Christine'
'Coffinet, Anaïs'
'Escomel, Léon'
'Vendier, Laure'
'Grellier, Mary'
'Simonneau, Antoine'
_publ_section_title
;
 An orbitally adapted push-pull template for N₂ activation and
 reduction to diazene-diide.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              14262
_journal_page_last               14270
_journal_paper_doi               10.1039/d3sc04390h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C82 H48 B2 F24 N2 P4 W'
_chemical_formula_sum            'C82 H48 B2 F24 N2 P4 W'
_chemical_formula_weight         1846.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-31 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.7610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6255(5)
_cell_length_b                   28.1927(11)
_cell_length_c                   22.8261(9)
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.25
_cell_volume                     8584.3(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            192193
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.163
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       plate
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.866
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         14618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0349
_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)+(0.0375P)²+17.4798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12352
_reflns_number_total             14618
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04390h2.cif
_cod_data_source_block           DSN040621
_cod_depositor_comments
'Adding full bibliography for 1570353--1570357.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570353
_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.
;
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.5918(3) 0.33855(15) 0.86094(19) 0.0340(10) Uani 1 1 d . . . . .
C2 C 0.5468(4) 0.37818(15) 0.8787(2) 0.0417(11) Uani 1 1 d . . . . .
H2 H 0.486040 0.389549 0.854730 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5888(4) 0.40166(17) 0.9308(2) 0.0490(12) Uani 1 1 d . . . . .
H3 H 0.556547 0.428792 0.942828 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6772(4) 0.38577(19) 0.9653(2) 0.0567(14) Uani 1 1 d . . . . .
H4 H 0.705520 0.401617 1.001512 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7250(4) 0.3471(2) 0.9475(2) 0.0588(14) Uani 1 1 d . . . . .
H5 H 0.787071 0.336636 0.970885 0.071 Uiso 1 1 calc R U . . .
C6 C 0.6826(3) 0.32339(17) 0.8959(2) 0.0466(12) Uani 1 1 d . . . . .
H6 H 0.715419 0.296455 0.883831 0.056 Uiso 1 1 calc R U . . .
C7 C 0.5460(4) 0.24405(16) 0.8264(2) 0.0455(12) Uani 1 1 d . . . . .
C8 C 0.5242(4) 0.23616(19) 0.8821(3) 0.0593(15) Uani 1 1 d . . . . .
H8 H 0.504955 0.262068 0.903889 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5300(6) 0.1909(3) 0.9069(4) 0.099(3) Uani 1 1 d . . . . .
H9 H 0.514468 0.185877 0.945160 0.119 Uiso 1 1 calc R U . . .
C10 C 0.5582(8) 0.1538(3) 0.8759(5) 0.141(5) Uani 1 1 d . . . . .
H10 H 0.562738 0.122972 0.892962 0.169 Uiso 1 1 calc R U . . .
C11 C 0.5795(8) 0.1602(3) 0.8218(5) 0.137(5) Uani 1 1 d . . . . .
H11 H 0.598735 0.133940 0.800683 0.164 Uiso 1 1 calc R U . . .
C12 C 0.5736(6) 0.2059(2) 0.7959(3) 0.092(3) Uani 1 1 d . . . . .
H12 H 0.588640 0.210199 0.757405 0.110 Uiso 1 1 calc R U . . .
C13 C 0.6238(3) 0.3074(2) 0.7452(2) 0.0589(15) Uani 1 1 d . . . . .
H13A H 0.671222 0.333615 0.758969 0.071 Uiso 1 1 calc R U . . .
H13B H 0.662852 0.277549 0.749396 0.071 Uiso 1 1 calc R U . . .
C14 C 0.5799(4) 0.31476(19) 0.6810(2) 0.0475(12) Uani 1 1 d . . . . .
H14A H 0.621099 0.297460 0.656920 0.057 Uiso 1 1 calc R U . . .
H14B H 0.583548 0.348938 0.671727 0.057 Uiso 1 1 calc R U . . .
C15 C 0.3369(4) 0.28846(18) 0.5418(2) 0.0460(12) Uani 1 1 d . . . . .
H15 H 0.307025 0.261891 0.556831 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3019(4) 0.3029(2) 0.4835(2) 0.0570(14) Uani 1 1 d . . . . .
H16 H 0.247638 0.286621 0.458882 0.068 Uiso 1 1 calc R U . . .
C17 C 0.3459(5) 0.3409(2) 0.4613(2) 0.0590(15) Uani 1 1 d . . . . .
H17 H 0.321411 0.351158 0.421327 0.071 Uiso 1 1 calc R U . . .
C18 C 0.4249(5) 0.36387(18) 0.4964(2) 0.0596(15) Uani 1 1 d . . . . .
H18 H 0.455905 0.389639 0.480414 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4601(4) 0.34986(16) 0.5553(2) 0.0451(11) Uani 1 1 d . . . . .
H19 H 0.514928 0.366095 0.579437 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4496(3) 0.23079(15) 0.65103(19) 0.0387(10) Uani 1 1 d . . . . .
C21 C 0.5272(4) 0.20739(18) 0.6324(2) 0.0582(14) Uani 1 1 d . . . . .
H21 H 0.582948 0.224846 0.624897 0.070 Uiso 1 1 calc R U . . .
C22 C 0.5240(6) 0.1592(2) 0.6249(3) 0.078(2) Uani 1 1 d . . . . .
H22 H 0.577869 0.143364 0.612580 0.094 Uiso 1 1 calc R U . . .
C23 C 0.4434(6) 0.1338(2) 0.6350(3) 0.082(2) Uani 1 1 d . . . . .
H23 H 0.441043 0.100506 0.628727 0.098 Uiso 1 1 calc R U . . .
C24 C 0.3650(5) 0.15649(19) 0.6544(3) 0.0684(16) Uani 1 1 d . . . . .
H24 H 0.309480 0.138851 0.661950 0.082 Uiso 1 1 calc R U . . .
C25 C 0.3693(4) 0.20511(16) 0.6624(2) 0.0482(12) Uani 1 1 d . . . . .
H25 H 0.316544 0.220977 0.675935 0.058 Uiso 1 1 calc R U . . .
C27 C 0.5191(3) 0.49085(13) 0.66379(18) 0.0300(9) Uani 1 1 d . . . . .
C28 C 0.6003(3) 0.52104(14) 0.68959(18) 0.0343(10) Uani 1 1 d . . . . .
C29 C 0.6691(4) 0.53084(16) 0.6543(2) 0.0417(11) Uani 1 1 d . . . . .
C30 C 0.6648(4) 0.51402(17) 0.5976(2) 0.0441(11) Uani 1 1 d . . . . .
C31 C 0.5857(4) 0.48574(16) 0.57236(19) 0.0400(10) Uani 1 1 d . . . . .
C32 C 0.5154(3) 0.47557(14) 0.60574(18) 0.0344(10) Uani 1 1 d . . . . .
C34 C 0.5340(3) 0.53813(14) 0.79468(18) 0.0333(10) Uani 1 1 d . . . . .
C35 C 0.4419(3) 0.55886(14) 0.77131(18) 0.0335(10) Uani 1 1 d . . . . .
C36 C 0.3643(4) 0.56232(15) 0.8002(2) 0.0420(11) Uani 1 1 d . . . . .
C37 C 0.3743(4) 0.54512(17) 0.8574(2) 0.0460(12) Uani 1 1 d . . . . .
C38 C 0.4642(4) 0.52529(16) 0.88384(19) 0.0417(11) Uani 1 1 d . . . . .
C39 C 0.5418(3) 0.52204(15) 0.85332(19) 0.0376(10) Uani 1 1 d . . . . .
C40 C 0.7308(3) 0.51467(15) 0.78812(18) 0.0362(10) Uani 1 1 d . . . . .
C41 C 0.8276(4) 0.53243(16) 0.7989(2) 0.0440(11) Uani 1 1 d . . . . .
C42 C 0.9129(4) 0.50488(18) 0.8143(2) 0.0494(12) Uani 1 1 d . . . . .
C43 C 0.9043(4) 0.45677(18) 0.8195(2) 0.0514(13) Uani 1 1 d . . . . .
C44 C 0.8104(4) 0.43713(17) 0.8090(2) 0.0486(12) Uani 1 1 d . . . . .
C45 C 0.7278(3) 0.46584(16) 0.79455(19) 0.0412(11) Uani 1 1 d . . . . .
C46 C 0.6410(3) 0.60196(15) 0.75927(19) 0.0376(10) Uani 1 1 d . . . . .
C47 C 0.6128(4) 0.63276(16) 0.7116(2) 0.0448(11) Uani 1 1 d . . . . .
C48 C 0.6243(4) 0.68182(17) 0.7172(3) 0.0541(13) Uani 1 1 d . . . . .
C49 C 0.6598(4) 0.70141(16) 0.7719(3) 0.0537(13) Uani 1 1 d . . . . .
C50 C 0.6853(4) 0.67287(17) 0.8200(2) 0.0473(12) Uani 1 1 d . . . . .
C51 C 0.6752(3) 0.62462(16) 0.8133(2) 0.0405(11) Uani 1 1 d . . . . .
C52 C 0.3213(3) 0.48834(14) 0.68155(18) 0.0329(9) Uani 1 1 d . . . . .
C53 C 0.2803(4) 0.51882(16) 0.6347(2) 0.0415(11) Uani 1 1 d . . . . .
C54 C 0.1823(4) 0.53270(19) 0.6230(2) 0.0561(14) Uani 1 1 d . . . . .
C55 C 0.1183(4) 0.5174(2) 0.6568(3) 0.0665(16) Uani 1 1 d . . . . .
C56 C 0.1542(4) 0.48816(18) 0.7054(3) 0.0613(15) Uani 1 1 d . . . . .
C57 C 0.2538(4) 0.47523(15) 0.7162(2) 0.0430(11) Uani 1 1 d . . . . .
C58 C 0.2024(4) 0.42329(16) 0.5469(2) 0.0433(11) Uani 1 1 d . . . . .
H58 H 0.253922 0.438087 0.530995 0.052 Uiso 1 1 calc R U . . .
C59 C 0.1038(4) 0.43207(19) 0.5222(2) 0.0558(14) Uani 1 1 d . . . . .
H59 H 0.087060 0.452837 0.488872 0.067 Uiso 1 1 calc R U . . .
C60 C 0.0293(4) 0.4111(2) 0.5452(3) 0.0700(17) Uani 1 1 d . . . . .
H60 H -0.038883 0.417505 0.527935 0.084 Uiso 1 1 calc R U . . .
C61 C 0.0527(4) 0.3805(2) 0.5936(2) 0.0572(14) Uani 1 1 d . . . . .
H61 H 0.000649 0.366069 0.609458 0.069 Uiso 1 1 calc R U . . .
C62 C 0.2429(3) 0.27038(14) 0.82723(18) 0.0321(9) Uani 1 1 d . . . . .
C63 C 0.2957(3) 0.23769(15) 0.8016(2) 0.0405(11) Uani 1 1 d . . . . .
H63 H 0.346277 0.248590 0.781711 0.049 Uiso 1 1 calc R U . . .
C64 C 0.2782(4) 0.18958(17) 0.8036(2) 0.0495(12) Uani 1 1 d . . . . .
H64 H 0.315472 0.167618 0.785253 0.059 Uiso 1 1 calc R U . . .
C65 C 0.2047(4) 0.17424(18) 0.8330(3) 0.0580(14) Uani 1 1 d . . . . .
H65 H 0.192053 0.141254 0.835659 0.070 Uiso 1 1 calc R U . . .
C66 C 0.1495(4) 0.20647(19) 0.8585(3) 0.0582(14) Uani 1 1 d . . . . .
H66 H 0.098906 0.195519 0.878340 0.070 Uiso 1 1 calc R U . . .
C67 C 0.1675(4) 0.25460(16) 0.8553(2) 0.0440(11) Uani 1 1 d . . . . .
H67 H 0.128522 0.276736 0.872164 0.053 Uiso 1 1 calc R U . . .
C68 C 0.3080(3) 0.35629(16) 0.89271(19) 0.0386(10) Uani 1 1 d . . . . .
C69 C 0.2992(4) 0.40484(18) 0.9032(2) 0.0517(13) Uani 1 1 d . . . . .
H69 H 0.273414 0.425599 0.870969 0.062 Uiso 1 1 calc R U . . .
C70 C 0.3282(5) 0.4227(2) 0.9610(3) 0.0647(17) Uani 1 1 d . . . . .
H70 H 0.322115 0.455621 0.968226 0.078 Uiso 1 1 calc R U . . .
C71 C 0.3654(4) 0.3929(2) 1.0074(3) 0.0674(17) Uani 1 1 d . . . . .
H71 H 0.385504 0.405361 1.046700 0.081 Uiso 1 1 calc R U . . .
C72 C 0.3740(4) 0.3451(2) 0.9980(2) 0.0644(16) Uani 1 1 d . . . . .
H72 H 0.398955 0.324587 1.030657 0.077 Uiso 1 1 calc R U . . .
C73 C 0.3462(4) 0.32688(18) 0.9406(2) 0.0454(11) Uani 1 1 d . . . . .
H73 H 0.353329 0.293901 0.933988 0.054 Uiso 1 1 calc R U . . .
C74 C 0.1334(3) 0.27247(15) 0.6471(2) 0.0367(10) Uani 1 1 d . . . . .
C75 C 0.1098(3) 0.23545(17) 0.6825(2) 0.0481(12) Uani 1 1 d . . . . .
H75 H 0.110906 0.240841 0.723707 0.058 Uiso 1 1 calc R U . . .
C76 C 0.0851(4) 0.19129(19) 0.6584(3) 0.0644(16) Uani 1 1 d . . . . .
H76 H 0.069363 0.166506 0.683140 0.077 Uiso 1 1 calc R U . . .
C77 C 0.0829(5) 0.1828(2) 0.5999(3) 0.0731(19) Uani 1 1 d . . . . .
H77 H 0.067980 0.151818 0.584059 0.088 Uiso 1 1 calc R U . . .
C78 C 0.1023(4) 0.2188(2) 0.5631(3) 0.0675(16) Uani 1 1 d . . . . .
H78 H 0.098581 0.213083 0.521673 0.081 Uiso 1 1 calc R U . . .
C79 C 0.1273(4) 0.26349(18) 0.5869(2) 0.0498(12) Uani 1 1 d . . . . .
H79 H 0.140331 0.288336 0.561399 0.060 Uiso 1 1 calc R U . . .
C95 C 0.1473(3) 0.36031(16) 0.7920(2) 0.0381(10) Uani 1 1 d . . . . .
H95A H 0.104441 0.353240 0.821051 0.046 Uiso 1 1 calc R U . . .
H95B H 0.155263 0.395159 0.790351 0.046 Uiso 1 1 calc R U . . .
C96 C 0.0967(3) 0.34228(18) 0.7307(2) 0.0416(11) Uani 1 1 d . . . . .
H96A H 0.048228 0.366472 0.711118 0.050 Uiso 1 1 calc R U . . .
H96B H 0.058337 0.313248 0.735737 0.050 Uiso 1 1 calc R U . . .
C97 C 0.1530(3) 0.37081(15) 0.61912(19) 0.0359(10) Uani 1 1 d . . . . .
C98 C 0.2269(3) 0.39270(15) 0.59539(18) 0.0341(9) Uani 1 1 d . . . . .
H98 H 0.295396 0.386733 0.612465 0.041 Uiso 1 1 calc R U . . .
C99 C 0.4155(3) 0.31226(15) 0.57890(19) 0.0363(10) Uani 1 1 d . . . . .
N1 N 0.4064(2) 0.38383(11) 0.72274(14) 0.0267(7) Uani 1 1 d . . . . .
N2 N 0.4500(3) 0.42052(11) 0.71115(15) 0.0323(8) Uani 1 1 d . . . . .
F1 F 0.7491(2) 0.55951(10) 0.67545(12) 0.0557(7) Uani 1 1 d . . . . .
F2 F 0.4362(2) 0.44896(9) 0.57853(11) 0.0463(6) Uani 1 1 d . . . . .
F3 F 0.5792(2) 0.46832(10) 0.51657(11) 0.0562(7) Uani 1 1 d . . . . .
F4 F 0.7367(2) 0.52497(12) 0.56684(13) 0.0657(9) Uani 1 1 d . . . . .
F5 F 0.2766(2) 0.58239(10) 0.77326(13) 0.0581(8) Uani 1 1 d . . . . .
F6 F 0.2989(2) 0.54802(12) 0.88694(14) 0.0688(9) Uani 1 1 d . . . . .
F7 F 0.4780(2) 0.51040(11) 0.94130(11) 0.0597(8) Uani 1 1 d . . . . .
F8 F 0.6274(2) 0.50378(10) 0.88427(11) 0.0502(7) Uani 1 1 d . . . . .
F9 F 0.4279(2) 0.57885(8) 0.71654(10) 0.0420(6) Uani 1 1 d . . . . .
F10 F 1.0043(2) 0.52479(11) 0.82431(17) 0.0707(9) Uani 1 1 d . . . . .
F11 F 0.8010(2) 0.38960(10) 0.81265(16) 0.0680(9) Uani 1 1 d . . . . .
F12 F 0.63780(19) 0.44366(9) 0.78439(12) 0.0480(7) Uani 1 1 d . . . . .
F13 F 0.9865(2) 0.42957(11) 0.83357(18) 0.0768(10) Uani 1 1 d . . . . .
F14 F 0.8457(2) 0.57918(9) 0.79372(13) 0.0524(7) Uani 1 1 d . . . . .
F15 F 0.5731(2) 0.61734(9) 0.65621(12) 0.0574(8) Uani 1 1 d . . . . .
F16 F 0.5975(3) 0.70950(10) 0.66838(15) 0.0787(10) Uani 1 1 d . . . . .
F17 F 0.6693(3) 0.74911(10) 0.77679(17) 0.0815(10) Uani 1 1 d . . . . .
F18 F 0.7199(3) 0.69182(11) 0.87487(14) 0.0681(9) Uani 1 1 d . . . . .
F19 F 0.7036(2) 0.59841(9) 0.86369(11) 0.0513(7) Uani 1 1 d . . . . .
F20 F 0.3371(2) 0.53528(10) 0.59765(12) 0.0576(8) Uani 1 1 d . . . . .
F21 F 0.0942(3) 0.47318(13) 0.7408(2) 0.1074(16) Uani 1 1 d . . . . .
F22 F 0.2872(2) 0.44874(9) 0.76635(13) 0.0596(8) Uani 1 1 d . . . . .
F23 F 0.0219(3) 0.52982(15) 0.6453(2) 0.1111(15) Uani 1 1 d . . . . .
F24 F 0.1464(3) 0.56127(14) 0.57626(16) 0.0895(12) Uani 1 1 d . . . . .
P1 P 0.53226(8) 0.30437(4) 0.79499(5) 0.0300(2) Uani 1 1 d . . . . .
P2 P 0.44857(8) 0.29506(4) 0.65789(5) 0.0312(2) Uani 1 1 d . . . . .
P3 P 0.18541(8) 0.32848(4) 0.68049(5) 0.0292(2) Uani 1 1 d . . . . .
P4 P 0.27096(8) 0.33277(4) 0.81744(5) 0.0291(2) Uani 1 1 d . . . . .
W1 W 0.36469(2) 0.32546(2) 0.73628(2) 0.02334(6) Uani 1 1 d . . . . .
B1 B 0.4310(4) 0.46707(16) 0.69064(19) 0.0300(10) Uani 1 1 d . . . . .
B2 B 0.6266(4) 0.54310(17) 0.7579(2) 0.0353(11) Uani 1 1 d . . . . .
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'
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'
W W -0.8490 6.8722 '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'
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 C6 118.5(4) . . ?
C2 C1 P1 121.3(3) . . ?
C6 C1 P1 120.1(3) . . ?
C1 C2 C3 120.8(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C12 C7 C8 118.2(5) . . ?
C12 C7 P1 122.8(5) . . ?
C8 C7 P1 119.0(4) . . ?
C7 C8 C9 121.1(7) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 119.5(8) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 120.9(7) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.4(8) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 119.9(8) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 P1 115.3(3) . . ?
C14 C13 H13A 108.4 . . ?
P1 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
P1 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 P2 114.4(3) . . ?
C13 C14 H14A 108.7 . . ?
P2 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
P2 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C99 121.1(5) . . ?
C16 C15 H15 119.5 . . ?
C99 C15 H15 119.5 . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.5(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C99 C19 C18 120.1(5) . . ?
C99 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C25 C20 C21 119.5(4) . . ?
C25 C20 P2 119.1(3) . . ?
C21 C20 P2 121.4(4) . . ?
C22 C21 C20 120.3(6) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 120.5(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 118.8(6) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C20 C25 C24 120.6(5) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C32 C27 C28 117.0(4) . . ?
C32 C27 B1 110.6(3) . . ?
C28 C27 B1 132.2(4) . . ?
C29 C28 C27 116.1(4) . . ?
C29 C28 B2 115.7(4) . . ?
C27 C28 B2 128.1(4) . . ?
F1 C29 C30 114.7(4) . . ?
F1 C29 C28 119.9(4) . . ?
C30 C29 C28 125.4(4) . . ?
F4 C30 C29 121.1(4) . . ?
F4 C30 C31 120.5(4) . . ?
C29 C30 C31 118.5(4) . . ?
F3 C31 C30 120.1(4) . . ?
F3 C31 C32 122.0(4) . . ?
C30 C31 C32 117.9(4) . . ?
F2 C32 C31 116.2(4) . . ?
F2 C32 C27 118.7(4) . . ?
C31 C32 C27 125.0(4) . . ?
C35 C34 C39 113.0(4) . . ?
C35 C34 B2 119.4(4) . . ?
C39 C34 B2 126.6(4) . . ?
F9 C35 C36 116.2(4) . . ?
F9 C35 C34 118.6(4) . . ?
C36 C35 C34 125.2(4) . . ?
F5 C36 C35 120.9(4) . . ?
F5 C36 C37 119.1(4) . . ?
C35 C36 C37 120.0(4) . . ?
F6 C37 C38 120.7(4) . . ?
F6 C37 C36 121.3(5) . . ?
C38 C37 C36 118.0(4) . . ?
F7 C38 C37 119.3(4) . . ?
F7 C38 C39 119.9(4) . . ?
C37 C38 C39 120.8(4) . . ?
F8 C39 C38 115.7(4) . . ?
F8 C39 C34 121.3(4) . . ?
C38 C39 C34 123.0(4) . . ?
C41 C40 C45 112.8(4) . . ?
C41 C40 B2 127.2(4) . . ?
C45 C40 B2 119.0(4) . . ?
F14 C41 C42 114.3(4) . . ?
F14 C41 C40 121.4(4) . . ?
C42 C41 C40 124.3(4) . . ?
F10 C42 C43 119.5(5) . . ?
F10 C42 C41 120.7(4) . . ?
C43 C42 C41 119.7(5) . . ?
F13 C43 C42 120.3(5) . . ?
F13 C43 C44 121.0(5) . . ?
C42 C43 C44 118.6(5) . . ?
F11 C44 C43 119.2(4) . . ?
F11 C44 C45 121.1(4) . . ?
C43 C44 C45 119.7(4) . . ?
F12 C45 C44 116.1(4) . . ?
F12 C45 C40 119.1(4) . . ?
C44 C45 C40 124.8(4) . . ?
C51 C46 C47 113.6(4) . . ?
C51 C46 B2 119.5(4) . . ?
C47 C46 B2 126.6(4) . . ?
F15 C47 C46 122.1(4) . . ?
F15 C47 C48 115.1(4) . . ?
C46 C47 C48 122.8(5) . . ?
F16 C48 C49 120.6(4) . . ?
F16 C48 C47 119.4(5) . . ?
C49 C48 C47 120.0(5) . . ?
C50 C49 F17 121.5(5) . . ?
C50 C49 C48 119.3(4) . . ?
F17 C49 C48 119.3(5) . . ?
C49 C50 F18 120.0(4) . . ?
C49 C50 C51 119.9(4) . . ?
F18 C50 C51 120.0(4) . . ?
F19 C51 C50 116.3(4) . . ?
F19 C51 C46 119.4(4) . . ?
C50 C51 C46 124.3(4) . . ?
C57 C52 C53 113.2(4) . . ?
C57 C52 B1 123.0(4) . . ?
C53 C52 B1 123.5(4) . . ?
F20 C53 C54 116.3(4) . . ?
F20 C53 C52 120.3(4) . . ?
C54 C53 C52 123.4(4) . . ?
F24 C54 C55 118.1(5) . . ?
F24 C54 C53 120.7(5) . . ?
C55 C54 C53 121.1(5) . . ?
F23 C55 C54 122.0(6) . . ?
F23 C55 C56 119.2(5) . . ?
C54 C55 C56 118.9(5) . . ?
F21 C56 C57 120.8(5) . . ?
F21 C56 C55 120.9(5) . . ?
C57 C56 C55 118.3(5) . . ?
F22 C57 C56 116.3(4) . . ?
F22 C57 C52 118.7(4) . . ?
C56 C57 C52 125.0(5) . . ?
C59 C58 C98 119.8(4) . . ?
C59 C58 H58 120.1 . . ?
C98 C58 H58 120.1 . . ?
C58 C59 C60 120.3(5) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C61 120.5(5) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C60 C61 C97 119.9(5) . . ?
C60 C61 H61 120.0 . . ?
C97 C61 H61 120.0 . . ?
C63 C62 C67 118.9(4) . . ?
C63 C62 P4 117.0(3) . . ?
C67 C62 P4 123.9(3) . . ?
C62 C63 C64 122.5(5) . . ?
C62 C63 H63 118.7 . . ?
C64 C63 H63 118.7 . . ?
C63 C64 C65 118.0(5) . . ?
C63 C64 H64 121.0 . . ?
C65 C64 H64 121.0 . . ?
C66 C65 C64 120.6(5) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C67 120.3(5) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C66 C67 C62 119.6(5) . . ?
C66 C67 H67 120.2 . . ?
C62 C67 H67 120.2 . . ?
C73 C68 C69 118.8(4) . . ?
C73 C68 P4 121.0(4) . . ?
C69 C68 P4 120.2(4) . . ?
C70 C69 C68 119.9(5) . . ?
C70 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
C71 C70 C69 120.1(5) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C70 C71 C72 120.8(5) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C73 119.7(6) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C68 C73 C72 120.7(5) . . ?
C68 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C79 C74 C75 117.6(4) . . ?
C79 C74 P3 120.7(4) . . ?
C75 C74 P3 121.2(4) . . ?
C76 C75 C74 120.8(5) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C77 C76 C75 120.7(6) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C76 C77 C78 120.2(5) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 H77 119.9 . . ?
C77 C78 C79 119.6(6) . . ?
C77 C78 H78 120.2 . . ?
C79 C78 H78 120.2 . . ?
C74 C79 C78 121.0(5) . . ?
C74 C79 H79 119.5 . . ?
C78 C79 H79 119.5 . . ?
C96 C95 P4 111.5(3) . . ?
C96 C95 H95A 109.3 . . ?
P4 C95 H95A 109.3 . . ?
C96 C95 H95B 109.3 . . ?
P4 C95 H95B 109.3 . . ?
H95A C95 H95B 108.0 . . ?
C95 C96 P3 113.9(3) . . ?
C95 C96 H96A 108.8 . . ?
P3 C96 H96A 108.8 . . ?
C95 C96 H96B 108.8 . . ?
P3 C96 H96B 108.8 . . ?
H96A C96 H96B 107.7 . . ?
C98 C97 C61 118.6(4) . . ?
C98 C97 P3 120.8(3) . . ?
C61 C97 P3 120.6(3) . . ?
C97 C98 C58 120.9(4) . . ?
C97 C98 H98 119.5 . . ?
C58 C98 H98 119.5 . . ?
C19 C99 C15 118.4(4) . . ?
C19 C99 P2 123.1(4) . . ?
C15 C99 P2 118.4(3) . . ?
N2 N1 W1 168.9(3) . . ?
N1 N2 B1 141.7(4) . . ?
C1 P1 C7 100.0(2) . . ?
C1 P1 C13 103.8(2) . . ?
C7 P1 C13 104.7(3) . . ?
C1 P1 W1 121.62(14) . . ?
C7 P1 W1 116.27(15) . . ?
C13 P1 W1 108.59(17) . . ?
C20 P2 C99 100.6(2) . . ?
C20 P2 C14 107.5(2) . . ?
C99 P2 C14 103.4(2) . . ?
C20 P2 W1 114.94(14) . . ?
C99 P2 W1 124.38(14) . . ?
C14 P2 W1 104.73(16) . . ?
C97 P3 C74 103.4(2) . . ?
C97 P3 C96 104.4(2) . . ?
C74 P3 C96 101.0(2) . . ?
C97 P3 W1 117.95(14) . . ?
C74 P3 W1 115.77(14) . . ?
C96 P3 W1 112.31(15) . . ?
C68 P4 C62 105.2(2) . . ?
C68 P4 C95 101.9(2) . . ?
C62 P4 C95 104.2(2) . . ?
C68 P4 W1 130.96(14) . . ?
C62 P4 W1 99.50(14) . . ?
C95 P4 W1 112.30(14) . . ?
N1 W1 P4 106.53(10) . . ?
N1 W1 P2 89.08(10) . . ?
P4 W1 P2 164.37(3) . . ?
N1 W1 P1 91.39(10) . . ?
P4 W1 P1 100.10(4) . . ?
P2 W1 P1 78.25(4) . . ?
N1 W1 P3 101.03(10) . . ?
P4 W1 P3 77.24(3) . . ?
P2 W1 P3 100.98(4) . . ?
P1 W1 P3 167.56(4) . . ?
N2 B1 C52 120.2(4) . . ?
N2 B1 C27 114.8(4) . . ?
C52 B1 C27 123.5(3) . . ?
C28 B2 C40 102.3(4) . . ?
C28 B2 C34 114.0(4) . . ?
C40 B2 C34 115.1(3) . . ?
C28 B2 C46 113.2(3) . . ?
C40 B2 C46 112.7(4) . . ?
C34 B2 C46 100.0(3) . . ?
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 1.375(6) . ?
C1 C6 1.395(6) . ?
C1 P1 1.832(4) . ?
C2 C3 1.380(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.376(7) . ?
C7 C8 1.381(7) . ?
C7 P1 1.840(5) . ?
C8 C9 1.393(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.359(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.338(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.411(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.480(7) . ?
C13 P1 1.853(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 P2 1.845(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.379(7) . ?
C15 C99 1.394(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(7) . ?
C18 H18 0.9500 . ?
C19 C99 1.385(6) . ?
C19 H19 0.9500 . ?
C20 C25 1.380(7) . ?
C20 C21 1.384(6) . ?
C20 P2 1.819(4) . ?
C21 C22 1.368(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C27 C32 1.384(6) . ?
C27 C28 1.425(6) . ?
C27 B1 1.601(6) . ?
C28 C29 1.383(6) . ?
C28 B2 1.649(6) . ?
C29 F1 1.364(5) . ?
C29 C30 1.369(6) . ?
C30 F4 1.351(5) . ?
C30 C31 1.370(7) . ?
C31 F3 1.351(5) . ?
C31 C32 1.370(6) . ?
C32 F2 1.356(5) . ?
C34 C35 1.389(6) . ?
C34 C39 1.397(6) . ?
C34 B2 1.657(6) . ?
C35 F9 1.349(5) . ?
C35 C36 1.358(6) . ?
C36 F5 1.351(5) . ?
C36 C37 1.375(7) . ?
C37 F6 1.341(5) . ?
C37 C38 1.369(7) . ?
C38 F7 1.353(5) . ?
C38 C39 1.383(6) . ?
C39 F8 1.337(5) . ?
C40 C41 1.385(6) . ?
C40 C45 1.386(6) . ?
C40 B2 1.654(7) . ?
C41 F14 1.351(5) . ?
C41 C42 1.383(7) . ?
C42 F10 1.342(5) . ?
C42 C43 1.369(7) . ?
C43 F13 1.342(6) . ?
C43 C44 1.369(7) . ?
C44 F11 1.350(5) . ?
C44 C45 1.371(7) . ?
C45 F12 1.354(5) . ?
C46 C51 1.384(6) . ?
C46 C47 1.384(6) . ?
C46 B2 1.671(6) . ?
C47 F15 1.342(5) . ?
C47 C48 1.395(6) . ?
C48 F16 1.349(6) . ?
C48 C49 1.360(7) . ?
C49 C50 1.347(7) . ?
C49 F17 1.353(5) . ?
C50 F18 1.356(5) . ?
C50 C51 1.372(6) . ?
C51 F19 1.355(5) . ?
C52 C57 1.380(6) . ?
C52 C53 1.396(6) . ?
C52 B1 1.585(6) . ?
C53 F20 1.341(5) . ?
C53 C54 1.365(7) . ?
C54 F24 1.346(6) . ?
C54 C55 1.349(8) . ?
C55 F23 1.332(6) . ?
C55 C56 1.388(8) . ?
C56 F21 1.330(6) . ?
C56 C57 1.378(7) . ?
C57 F22 1.365(5) . ?
C58 C59 1.370(7) . ?
C58 C98 1.389(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.370(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.387(7) . ?
C60 H60 0.9500 . ?
C61 C97 1.399(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.372(6) . ?
C62 C67 1.390(6) . ?
C62 P4 1.823(4) . ?
C63 C64 1.380(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.384(7) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C73 1.386(7) . ?
C68 C69 1.399(7) . ?
C68 P4 1.815(4) . ?
C69 C70 1.392(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.366(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.373(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.386(7) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C79 1.384(7) . ?
C74 C75 1.397(6) . ?
C74 P3 1.832(4) . ?
C75 C76 1.375(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.352(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.378(9) . ?
C77 H77 0.9500 . ?
C78 C79 1.386(7) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C95 C96 1.516(6) . ?
C95 P4 1.838(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 P3 1.869(4) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.382(6) . ?
C97 P3 1.825(4) . ?
C98 H98 0.9500 . ?
C99 P2 1.833(4) . ?
N1 N2 1.248(4) . ?
N1 W1 1.788(3) . ?
N2 B1 1.400(5) . ?
P1 W1 2.4729(11) . ?
P2 W1 2.4648(10) . ?
P3 W1 2.5156(10) . ?
P4 W1 2.4639(10) . ?
