#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:31:34 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288763 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570355.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_1570355
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         'C52 H51 B2 F24 N2 O P4 W, C2 H5'
_chemical_formula_sum            'C54 H51 B2 F27 N5 O P4 W'
_chemical_formula_weight         1628.34
_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                 93.953(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1504(9)
_cell_length_b                   23.4318(15)
_cell_length_c                   19.2226(11)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.20
_cell_volume                     6807.8(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      133(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  0.0657
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            99634
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        20.815
_diffrn_reflns_theta_max         20.815
_diffrn_reflns_theta_min         1.372
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6530
_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    1.589
_exptl_crystal_description       block
_exptl_crystal_F_000             3220
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.805
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         7122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0770P)²+106.7703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5695
_reflns_number_total             7122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04390h2.cif
_cod_data_source_block           DSN020621
_cod_depositor_comments
'Adding full bibliography for 1570353--1570357.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570355
_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.
;
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 0.0342(11) 0.4801(8) 0.8211(14) 0.122(8) Uani 1 1 d . . . . .
H1A H 0.030232 0.456714 0.863688 0.146 Uiso 1 1 calc R U . . .
H1B H 0.003724 0.459839 0.781179 0.146 Uiso 1 1 calc R U . . .
C2 C -0.0067(15) 0.5393(10) 0.8306(15) 0.139(9) Uani 1 1 d . . . . .
H2A H -0.071539 0.538546 0.819828 0.167 Uiso 1 1 calc R U . . .
H2B H 0.006143 0.553647 0.878627 0.167 Uiso 1 1 calc R U . . .
C3 C 0.0373(13) 0.5737(8) 0.7801(15) 0.128(8) Uani 1 1 d . . . . .
H3A H 0.033661 0.614816 0.791192 0.153 Uiso 1 1 calc R U . . .
H3B H 0.011124 0.567064 0.732175 0.153 Uiso 1 1 calc R U . . .
C4 C 0.1313(13) 0.5527(8) 0.7883(13) 0.116(7) Uani 1 1 d . . . . .
H4A H 0.160242 0.556875 0.743941 0.139 Uiso 1 1 calc R U . . .
H4B H 0.165519 0.574634 0.824975 0.139 Uiso 1 1 calc R U . . .
C5 C 0.2120(12) 0.3513(10) 0.6290(12) 0.123(8) Uani 1 1 d . . . . .
H5A H 0.217437 0.359299 0.578868 0.147 Uiso 1 1 calc R U . . .
H5B H 0.266071 0.330907 0.646951 0.147 Uiso 1 1 calc R U . . .
C6 C 0.1347(18) 0.3148(14) 0.6368(14) 0.173(12) Uani 1 1 d . . . . .
H6A H 0.134969 0.301305 0.685026 0.260 Uiso 1 1 calc R U . . .
H6B H 0.136823 0.281993 0.605285 0.260 Uiso 1 1 calc R U . . .
H6C H 0.080539 0.336696 0.625163 0.260 Uiso 1 1 calc R U . . .
C7 C 0.1037(16) 0.4543(13) 0.6389(10) 0.151(10) Uani 1 1 d . . . . .
H7A H 0.051742 0.435923 0.658072 0.181 Uiso 1 1 calc R U . . .
H7B H 0.104268 0.494725 0.653887 0.181 Uiso 1 1 calc R U . . .
C8 C 0.091(2) 0.4526(14) 0.5585(14) 0.196(14) Uani 1 1 d . . . . .
H8A H 0.027717 0.452794 0.544078 0.293 Uiso 1 1 calc R U . . .
H8B H 0.118085 0.417769 0.541278 0.293 Uiso 1 1 calc R U . . .
H8C H 0.119326 0.486035 0.539019 0.293 Uiso 1 1 calc R U . . .
C9 C 0.2966(17) 0.4507(12) 0.6368(12) 0.136(9) Uani 1 1 d . . . . .
H9A H 0.347495 0.424196 0.642478 0.163 Uiso 1 1 calc R U . . .
H9B H 0.281577 0.455892 0.586297 0.163 Uiso 1 1 calc R U . . .
C10 C 0.3223(16) 0.5076(11) 0.6693(13) 0.151(11) Uani 1 1 d . . . . .
H10A H 0.274753 0.535761 0.658080 0.182 Uiso 1 1 calc R U . . .
H10B H 0.377038 0.521656 0.649721 0.182 Uiso 1 1 calc R U . . .
C11 C 0.4530(10) 0.4756(7) 0.7805(11) 0.100(6) Uani 1 1 d . . . . .
H11A H 0.467336 0.476104 0.831564 0.120 Uiso 1 1 calc R U . . .
H11B H 0.454937 0.435297 0.765383 0.120 Uiso 1 1 calc R U . . .
C12 C 0.5277(14) 0.5080(10) 0.7459(17) 0.171(13) Uani 1 1 d . . . . .
H12A H 0.516301 0.507052 0.695092 0.257 Uiso 1 1 calc R U . . .
H12B H 0.584630 0.489704 0.758782 0.257 Uiso 1 1 calc R U . . .
H12C H 0.529324 0.547727 0.761888 0.257 Uiso 1 1 calc R U . . .
C13 C 0.3628(18) 0.5800(12) 0.824(3) 0.27(3) Uani 1 1 d . . . . .
H13A H 0.318968 0.587952 0.858510 0.322 Uiso 1 1 calc R U . . .
H13B H 0.424251 0.585896 0.843524 0.322 Uiso 1 1 calc R U . . .
C14 C 0.2121(15) 0.3736(11) 0.9709(9) 0.125(8) Uani 1 1 d . . . . .
H14A H 0.253888 0.341381 0.967752 0.150 Uiso 1 1 calc R U . . .
H14B H 0.204993 0.381223 1.020891 0.150 Uiso 1 1 calc R U . . .
C15 C 0.1212(15) 0.3572(12) 0.9342(11) 0.136(9) Uani 1 1 d . . . . .
H15A H 0.076565 0.386592 0.943404 0.163 Uiso 1 1 calc R U . . .
H15B H 0.101046 0.320234 0.952427 0.163 Uiso 1 1 calc R U . . .
C16 C 0.1795(12) 0.2808(8) 0.8345(10) 0.100(6) Uani 1 1 d . . . . .
H16A H 0.190834 0.275009 0.784900 0.120 Uiso 1 1 calc R U . . .
H16B H 0.237853 0.280705 0.861163 0.120 Uiso 1 1 calc R U . . .
C17 C 0.1311(18) 0.2312(11) 0.857(2) 0.201(16) Uani 1 1 d . . . . .
H17A H 0.161187 0.215296 0.899088 0.302 Uiso 1 1 calc R U . . .
H17B H 0.128603 0.202403 0.819680 0.302 Uiso 1 1 calc R U . . .
H17C H 0.070893 0.242619 0.866232 0.302 Uiso 1 1 calc R U . . .
C18 C 0.0168(11) 0.3413(8) 0.8010(10) 0.093(5) Uani 1 1 d . . . . .
H18A H 0.004749 0.372371 0.766876 0.111 Uiso 1 1 calc R U . . .
H18B H 0.015945 0.305005 0.774543 0.111 Uiso 1 1 calc R U . . .
C19 C -0.0565(13) 0.3397(10) 0.8474(11) 0.123(7) Uani 1 1 d . . . . .
H19A H -0.061269 0.301322 0.866973 0.184 Uiso 1 1 calc R U . . .
H19B H -0.111901 0.349575 0.820789 0.184 Uiso 1 1 calc R U . . .
H19C H -0.045149 0.367283 0.885328 0.184 Uiso 1 1 calc R U . . .
C20 C 0.3685(15) 0.4504(13) 0.9729(16) 0.171(12) Uani 1 1 d . . . . .
H20A H 0.411473 0.429963 0.945350 0.205 Uiso 1 1 calc R U . . .
H20B H 0.380933 0.491656 0.968397 0.205 Uiso 1 1 calc R U . . .
C21 C 0.389(2) 0.4344(19) 1.0494(15) 0.28(3) Uani 1 1 d . . . . .
H21A H 0.334128 0.426016 1.071101 0.417 Uiso 1 1 calc R U . . .
H21B H 0.419676 0.466230 1.073852 0.417 Uiso 1 1 calc R U . . .
H21C H 0.427536 0.400576 1.052193 0.417 Uiso 1 1 calc R U . . .
C22 C 0.1911(15) 0.5021(13) 0.9629(11) 0.153(11) Uani 1 1 d . . . . .
H22A H 0.227918 0.536663 0.959208 0.184 Uiso 1 1 calc R U . . .
H22B H 0.137890 0.507086 0.930607 0.184 Uiso 1 1 calc R U . . .
C23 C 0.1620(18) 0.4996(14) 1.0342(15) 0.190(13) Uani 1 1 d . . . . .
H23A H 0.131102 0.463446 1.040852 0.285 Uiso 1 1 calc R U . . .
H23B H 0.121904 0.531478 1.041546 0.285 Uiso 1 1 calc R U . . .
H23C H 0.213639 0.502107 1.067661 0.285 Uiso 1 1 calc R U . . .
C25 C 0.5055(10) 0.2142(8) 0.6067(7) 0.078(5) Uani 1 1 d . . . . .
C26 C 0.3538(11) 0.1918(8) 0.6141(9) 0.084(5) Uani 1 1 d . . . . .
C27 C 0.3568(9) 0.2221(6) 0.6755(7) 0.060(4) Uani 1 1 d . . . . .
C29 C 0.6195(10) 0.3019(7) 0.7671(7) 0.069(4) Uani 1 1 d . . . . .
C30 C 0.6430(13) 0.3585(11) 0.7858(11) 0.100(6) Uani 1 1 d . . . . .
C31 C 0.654(2) 0.3729(17) 0.856(2) 0.176(15) Uani 1 1 d . . . . .
C32 C 0.659(3) 0.335(3) 0.9035(18) 0.21(2) Uani 1 1 d . . . . .
C33 C 0.6297(16) 0.2802(19) 0.8929(13) 0.147(12) Uani 1 1 d . . . . .
C34 C 0.6144(12) 0.2653(10) 0.8214(9) 0.090(5) Uani 1 1 d . . . . .
C35 C 0.6961(10) 0.2327(7) 0.6879(8) 0.073(4) Uani 1 1 d . . . . .
C36 C 0.6963(11) 0.1735(8) 0.6874(10) 0.085(5) Uani 1 1 d . . . . .
C37 C 0.7724(14) 0.1420(8) 0.6885(11) 0.103(6) Uani 1 1 d . . . . .
C38 C 0.8529(14) 0.1670(9) 0.6911(11) 0.105(6) Uani 1 1 d . . . . .
C39 C 0.8569(11) 0.2252(9) 0.6907(8) 0.084(5) Uani 1 1 d . . . . .
C40 C 0.7800(11) 0.2571(8) 0.6900(9) 0.080(5) Uani 1 1 d . . . . .
C41 C 0.6136(10) 0.3250(7) 0.6240(7) 0.066(4) Uani 1 1 d . . . . .
C42 C 0.6660(11) 0.3247(9) 0.5674(9) 0.089(5) Uani 1 1 d . . . . .
C43 C 0.6617(16) 0.3645(12) 0.5158(10) 0.125(8) Uani 1 1 d . . . . .
C44 C 0.6055(17) 0.4083(13) 0.5187(14) 0.159(12) Uani 1 1 d . . . . .
C45 C 0.5512(15) 0.4109(11) 0.5708(11) 0.127(9) Uani 1 1 d . . . . .
C46 C 0.5554(11) 0.3691(8) 0.6217(9) 0.084(5) Uani 1 1 d . . . . .
C47 C 0.4131(10) 0.2536(7) 0.8476(7) 0.067(4) Uani 1 1 d . . . . .
C48 C 0.4267(12) 0.2830(8) 0.9087(9) 0.082(5) Uani 1 1 d . . . . .
C49 C 0.4271(14) 0.2588(11) 0.9752(8) 0.102(6) Uani 1 1 d . . . . .
C50 C 0.4171(14) 0.2020(11) 0.9825(10) 0.103(7) Uani 1 1 d . . . . .
C51 C 0.4028(12) 0.1703(9) 0.9248(11) 0.093(6) Uani 1 1 d . . . . .
C52 C 0.4001(11) 0.1950(7) 0.8588(8) 0.073(4) Uani 1 1 d . . . . .
C53 C 0.5112(9) 0.2448(6) 0.6685(7) 0.056(4) Uani 1 1 d . . . . .
C54 C 0.4312(9) 0.2488(5) 0.7049(6) 0.048(3) Uani 1 1 d . . . . .
C55 C 0.4296(12) 0.1876(9) 0.5788(8) 0.091(6) Uani 1 1 d . . . . .
N1 N 0.3177(8) 0.3745(5) 0.7908(5) 0.060(3) Uani 1 1 d . . . . .
N2 N 0.3641(8) 0.3374(5) 0.7617(5) 0.057(3) Uani 1 1 d . . . . .
F4 F 0.4313(7) 0.1565(6) 0.5200(5) 0.133(5) Uani 1 1 d . . . . .
F5 F 0.2788(6) 0.1657(5) 0.5887(5) 0.108(3) Uani 1 1 d . . . . .
F6 F 0.2795(5) 0.2239(3) 0.7065(4) 0.069(2) Uani 1 1 d . . . . .
F7 F 0.5768(6) 0.2097(5) 0.5692(5) 0.108(4) Uani 1 1 d . . . . .
F8 F 0.6822(14) 0.4270(9) 0.8702(11) 0.249(11) Uani 1 1 d . . . . .
F9 F 0.6657(15) 0.3512(12) 0.9743(8) 0.302(14) Uani 1 1 d . . . . .
F10 F 0.6245(10) 0.2386(10) 0.9422(7) 0.212(9) Uani 1 1 d . . . . .
F11 F 0.5938(6) 0.2095(5) 0.8102(5) 0.093(3) Uani 1 1 d . . . . .
F12 F 0.6564(9) 0.3977(5) 0.7391(8) 0.127(4) Uani 1 1 d . . . . .
F13 F 0.6215(6) 0.1438(4) 0.6853(6) 0.110(4) Uani 1 1 d . . . . .
F14 F 0.7672(8) 0.0852(5) 0.6879(9) 0.155(6) Uani 1 1 d . . . . .
F15 F 0.9370(6) 0.2521(5) 0.6918(6) 0.112(3) Uani 1 1 d . . . . .
F16 F 0.7899(6) 0.3131(4) 0.6934(5) 0.095(3) Uani 1 1 d . . . . .
F17 F 0.9283(7) 0.1372(5) 0.6910(7) 0.133(4) Uani 1 1 d . . . . .
F18 F 0.7248(6) 0.2810(5) 0.5584(5) 0.094(3) Uani 1 1 d . . . . .
F19 F 0.4919(10) 0.4541(7) 0.5728(8) 0.186(8) Uani 1 1 d . . . . .
F20 F 0.4977(6) 0.3746(4) 0.6704(4) 0.083(3) Uani 1 1 d . . . . .
F21 F 0.6032(12) 0.4492(9) 0.4696(10) 0.240(11) Uani 1 1 d . . . . .
F22 F 0.7179(9) 0.3619(7) 0.4638(6) 0.166(6) Uani 1 1 d . . . . .
F23 F 0.4428(8) 0.3401(5) 0.9055(5) 0.115(4) Uani 1 1 d . . . . .
F24 F 0.4413(10) 0.2915(6) 1.0319(5) 0.149(5) Uani 1 1 d . . . . .
F25 F 0.4154(9) 0.1771(6) 1.0439(5) 0.141(5) Uani 1 1 d . . . . .
F26 F 0.3924(9) 0.1125(5) 0.9289(6) 0.134(4) Uani 1 1 d . . . . .
F27 F 0.3851(7) 0.1602(4) 0.8046(5) 0.098(3) Uani 1 1 d . . . . .
P1 P 0.2028(3) 0.42011(19) 0.6771(2) 0.0744(12) Uani 1 1 d . . . . .
P2 P 0.3407(3) 0.50014(19) 0.7649(3) 0.0868(14) Uani 1 1 d . . . . .
P3 P 0.2576(3) 0.4374(3) 0.9304(2) 0.0952(16) Uani 1 1 d . . . . .
P4 P 0.1327(3) 0.35173(19) 0.8423(2) 0.0779(12) Uani 1 1 d . . . . .
W1 W 0.23683(4) 0.42510(3) 0.80423(3) 0.0694(3) Uani 1 1 d . . . . .
O1 O 0.1261(6) 0.4915(4) 0.8082(7) 0.100(4) Uani 1 1 d . . . . .
B1 B 0.4072(10) 0.2839(7) 0.7732(8) 0.057(4) Uani 1 1 d . . . . .
B2 B 0.6077(11) 0.2756(7) 0.6868(8) 0.062(4) Uani 1 1 d . . . . .
C100 C 0.348(3) 0.599(2) 0.772(3) 0.29(3) Uiso 1 1 d . . . . .
H10C H 0.389623 0.585146 0.739849 0.429 Uiso 1 1 calc R U . . .
H10D H 0.352242 0.640803 0.776082 0.429 Uiso 1 1 calc R U . . .
H10E H 0.287322 0.588738 0.755308 0.429 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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
O1 C1 C2 104.7(15) . . ?
O1 C1 H1A 110.8 . . ?
C2 C1 H1A 110.8 . . ?
O1 C1 H1B 110.8 . . ?
C2 C1 H1B 110.8 . . ?
H1A C1 H1B 108.9 . . ?
C3 C2 C1 102.4(18) . . ?
C3 C2 H2A 111.3 . . ?
C1 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
C1 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C2 C3 C4 102.9(18) . . ?
C2 C3 H3A 111.2 . . ?
C4 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
C4 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
O1 C4 C3 105.9(15) . . ?
O1 C4 H4A 110.5 . . ?
C3 C4 H4A 110.5 . . ?
O1 C4 H4B 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
C6 C5 P1 111.4(18) . . ?
C6 C5 H5A 109.3 . . ?
P1 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
P1 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 115.8(17) . . ?
C8 C7 H7A 108.3 . . ?
P1 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
P1 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 111.1(16) . . ?
C10 C9 H9A 109.4 . . ?
P1 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
P1 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 P2 110.1(14) . . ?
C9 C10 H10A 109.6 . . ?
P2 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
P2 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 P2 118.8(16) . . ?
C12 C11 H11A 107.6 . . ?
P2 C11 H11A 107.6 . . ?
C12 C11 H11B 107.6 . . ?
P2 C11 H11B 107.6 . . ?
H11A C11 H11B 107.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C100 C13 P2 82(5) . . ?
C100 C13 H13A 114.9 . . ?
P2 C13 H13A 114.9 . . ?
C100 C13 H13B 114.9 . . ?
P2 C13 H13B 114.9 . . ?
H13A C13 H13B 112.0 . . ?
C15 C14 P3 110.8(14) . . ?
C15 C14 H14A 109.5 . . ?
P3 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
P3 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 P4 108.8(13) . . ?
C14 C15 H15A 109.9 . . ?
P4 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
P4 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C17 C16 P4 119.9(15) . . ?
C17 C16 H16A 107.3 . . ?
P4 C16 H16A 107.3 . . ?
C17 C16 H16B 107.3 . . ?
P4 C16 H16B 107.3 . . ?
H16A C16 H16B 106.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P4 117.8(14) . . ?
C19 C18 H18A 107.8 . . ?
P4 C18 H18A 107.8 . . ?
C19 C18 H18B 107.8 . . ?
P4 C18 H18B 107.8 . . ?
H18A C18 H18B 107.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P3 120(2) . . ?
C21 C20 H20A 107.2 . . ?
P3 C20 H20A 107.2 . . ?
C21 C20 H20B 107.2 . . ?
P3 C20 H20B 107.2 . . ?
H20A C20 H20B 106.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 P3 118(2) . . ?
C23 C22 H22A 107.9 . . ?
P3 C22 H22A 107.9 . . ?
C23 C22 H22B 107.9 . . ?
P3 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F7 C25 C55 115.8(13) . . ?
F7 C25 C53 119.7(13) . . ?
C55 C25 C53 124.5(14) . . ?
F5 C26 C27 121.3(15) . . ?
F5 C26 C55 119.9(15) . . ?
C27 C26 C55 118.8(15) . . ?
F6 C27 C26 114.7(13) . . ?
F6 C27 C54 120.9(12) . . ?
C26 C27 C54 124.4(14) . . ?
C34 C29 C30 115.1(17) . . ?
C34 C29 B2 118.1(16) . . ?
C30 C29 B2 126.5(16) . . ?
F12 C30 C31 119(3) . . ?
F12 C30 C29 122.2(16) . . ?
C31 C30 C29 119(3) . . ?
C32 C31 F8 120(4) . . ?
C32 C31 C30 122(4) . . ?
F8 C31 C30 116(4) . . ?
C31 C32 C33 123(4) . . ?
C31 C32 F9 120(5) . . ?
C33 C32 F9 114(4) . . ?
F10 C33 C32 127(3) . . ?
F10 C33 C34 119(3) . . ?
C32 C33 C34 114(3) . . ?
F11 C34 C29 120.8(15) . . ?
F11 C34 C33 114(2) . . ?
C29 C34 C33 125(3) . . ?
C36 C35 C40 114.2(15) . . ?
C36 C35 B2 127.1(14) . . ?
C40 C35 B2 118.8(15) . . ?
F13 C36 C37 115.7(16) . . ?
F13 C36 C35 121.5(14) . . ?
C37 C36 C35 122.8(17) . . ?
F14 C37 C38 119.0(18) . . ?
F14 C37 C36 119.3(18) . . ?
C38 C37 C36 121.7(19) . . ?
F17 C38 C37 122.9(19) . . ?
F17 C38 C39 119(2) . . ?
C37 C38 C39 118.2(17) . . ?
F15 C39 C38 120.0(17) . . ?
F15 C39 C40 120.0(18) . . ?
C38 C39 C40 120.0(17) . . ?
F16 C40 C39 116.2(16) . . ?
F16 C40 C35 120.7(15) . . ?
C39 C40 C35 123.1(17) . . ?
C46 C41 C42 112.5(15) . . ?
C46 C41 B2 118.8(13) . . ?
C42 C41 B2 128.3(14) . . ?
C43 C42 F18 114.7(16) . . ?
C43 C42 C41 124.4(18) . . ?
F18 C42 C41 120.9(16) . . ?
C44 C43 F22 120(2) . . ?
C44 C43 C42 119.6(18) . . ?
F22 C43 C42 120(2) . . ?
C43 C44 C45 119(2) . . ?
C43 C44 F21 120(2) . . ?
C45 C44 F21 120(2) . . ?
C44 C45 F19 119.9(19) . . ?
C44 C45 C46 120(2) . . ?
F19 C45 C46 120.4(16) . . ?
F20 C46 C41 120.5(15) . . ?
F20 C46 C45 115.4(16) . . ?
C41 C46 C45 124.1(15) . . ?
C48 C47 C52 111.9(14) . . ?
C48 C47 B1 123.0(15) . . ?
C52 C47 B1 125.0(14) . . ?
F23 C48 C47 118.2(15) . . ?
F23 C48 C49 116.8(17) . . ?
C47 C48 C49 125.1(18) . . ?
F24 C49 C50 119.6(17) . . ?
F24 C49 C48 120(2) . . ?
C50 C49 C48 120.1(19) . . ?
F25 C50 C51 119(2) . . ?
F25 C50 C49 123(2) . . ?
C51 C50 C49 118.3(17) . . ?
C50 C51 F26 120.9(18) . . ?
C50 C51 C52 121.2(19) . . ?
F26 C51 C52 118(2) . . ?
F27 C52 C51 116.9(17) . . ?
F27 C52 C47 119.7(13) . . ?
C51 C52 C47 123.4(18) . . ?
C25 C53 C54 116.3(12) . . ?
C25 C53 B2 114.4(12) . . ?
C54 C53 B2 129.1(11) . . ?
C27 C54 C53 117.6(11) . . ?
C27 C54 B1 110.0(12) . . ?
C53 C54 B1 132.2(12) . . ?
F4 C55 C26 121.3(15) . . ?
F4 C55 C25 120.3(15) . . ?
C26 C55 C25 118.4(14) . . ?
N2 N1 W1 161.6(9) . . ?
N1 N2 B1 142.6(12) . . ?
C7 P1 C9 107.8(12) . . ?
C7 P1 C5 105.6(11) . . ?
C9 P1 C5 92.5(11) . . ?
C7 P1 W1 119.4(7) . . ?
C9 P1 W1 106.7(9) . . ?
C5 P1 W1 120.9(7) . . ?
C11 P2 C10 105.8(10) . . ?
C11 P2 C13 94.4(10) . . ?
C10 P2 C13 116.0(15) . . ?
C11 P2 C100 105.6(14) . . ?
C10 P2 C100 88.3(15) . . ?
C13 P2 C100 27.8(17) . . ?
C11 P2 W1 109.3(6) . . ?
C10 P2 W1 108.1(8) . . ?
C13 P2 W1 121.1(8) . . ?
C100 P2 W1 134.9(13) . . ?
C14 P3 C20 107.6(13) . . ?
C14 P3 C22 106.2(11) . . ?
C20 P3 C22 101.8(11) . . ?
C14 P3 W1 107.4(6) . . ?
C20 P3 W1 120.7(10) . . ?
C22 P3 W1 112.2(7) . . ?
C15 P4 C16 102.2(11) . . ?
C15 P4 C18 105.7(9) . . ?
C16 P4 C18 101.7(9) . . ?
C15 P4 W1 110.4(8) . . ?
C16 P4 W1 110.5(6) . . ?
C18 P4 W1 123.9(6) . . ?
N1 W1 O1 173.3(5) . . ?
N1 W1 P3 100.6(4) . . ?
O1 W1 P3 86.1(4) . . ?
N1 W1 P1 85.5(3) . . ?
O1 W1 P1 87.8(4) . . ?
P3 W1 P1 173.86(16) . . ?
N1 W1 P4 92.3(3) . . ?
O1 W1 P4 88.8(3) . . ?
P3 W1 P4 80.16(17) . . ?
P1 W1 P4 99.55(16) . . ?
N1 W1 P2 88.3(3) . . ?
O1 W1 P2 90.6(3) . . ?
P3 W1 P2 100.16(18) . . ?
P1 W1 P2 80.06(17) . . ?
P4 W1 P2 179.26(16) . . ?
C1 O1 C4 106.8(12) . . ?
C1 O1 W1 126.3(9) . . ?
C4 O1 W1 126.4(9) . . ?
N2 B1 C47 121.9(13) . . ?
N2 B1 C54 116.7(12) . . ?
C47 B1 C54 120.1(13) . . ?
C53 B2 C29 113.5(12) . . ?
C53 B2 C35 115.9(12) . . ?
C29 B2 C35 100.2(11) . . ?
C53 B2 C41 103.8(11) . . ?
C29 B2 C41 113.9(13) . . ?
C35 B2 C41 109.9(12) . . ?
C13 C100 P2 70(4) . . ?
C13 C100 H10C 109.5 . . ?
P2 C100 H10C 69.8 . . ?
C13 C100 H10D 109.5 . . ?
P2 C100 H10D 178.4 . . ?
H10C C100 H10D 109.5 . . ?
C13 C100 H10E 109.5 . . ?
P2 C100 H10E 72.1 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
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 O1 1.456(19) . ?
C1 C2 1.53(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.46(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.50(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O1 1.49(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.47(3) . ?
C5 P1 1.87(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.55(3) . ?
C7 P1 1.81(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.51(3) . ?
C9 P1 1.81(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 P2 1.85(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.55(3) . ?
C11 P2 1.801(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C100 1.10(6) . ?
C13 P2 2.20(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.55(3) . ?
C14 P3 1.84(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 P4 1.79(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.45(3) . ?
C16 P4 1.818(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.47(2) . ?
C18 P4 1.892(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.53(4) . ?
C20 P3 1.84(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.47(3) . ?
C22 P3 1.95(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 F7 1.344(16) . ?
C25 C55 1.38(2) . ?
C25 C53 1.386(19) . ?
C26 F5 1.352(17) . ?
C26 C27 1.37(2) . ?
C26 C55 1.38(2) . ?
C27 F6 1.351(15) . ?
C27 C54 1.377(18) . ?
C29 C34 1.36(2) . ?
C29 C30 1.41(3) . ?
C29 B2 1.66(2) . ?
C30 F12 1.31(2) . ?
C30 C31 1.39(4) . ?
C31 C32 1.28(5) . ?
C31 F8 1.36(4) . ?
C32 C33 1.37(5) . ?
C32 F9 1.41(4) . ?
C33 F10 1.36(4) . ?
C33 C34 1.42(3) . ?
C34 F11 1.36(2) . ?
C35 C36 1.39(2) . ?
C35 C40 1.39(2) . ?
C35 B2 1.67(2) . ?
C36 F13 1.329(18) . ?
C36 C37 1.37(2) . ?
C37 F14 1.33(2) . ?
C37 C38 1.35(3) . ?
C38 F17 1.34(2) . ?
C38 C39 1.37(3) . ?
C39 F15 1.365(18) . ?
C39 C40 1.38(2) . ?
C40 F16 1.323(19) . ?
C41 C46 1.36(2) . ?
C41 C42 1.39(2) . ?
C41 B2 1.68(2) . ?
C42 C43 1.36(3) . ?
C42 F18 1.37(2) . ?
C43 C44 1.34(3) . ?
C43 F22 1.36(2) . ?
C44 C45 1.34(3) . ?
C44 F21 1.34(2) . ?
C45 F19 1.36(2) . ?
C45 C46 1.38(2) . ?
C46 F20 1.332(16) . ?
C47 C48 1.37(2) . ?
C47 C52 1.41(2) . ?
C47 B1 1.59(2) . ?
C48 F23 1.363(19) . ?
C48 C49 1.40(2) . ?
C49 F24 1.34(2) . ?
C49 C50 1.35(3) . ?
C50 F25 1.32(2) . ?
C50 C51 1.34(3) . ?
C51 F26 1.37(2) . ?
C51 C52 1.39(2) . ?
C52 F27 1.330(18) . ?
C53 C54 1.444(18) . ?
C53 B2 1.65(2) . ?
C54 B1 1.61(2) . ?
C55 F4 1.347(18) . ?
N1 N2 1.272(16) . ?
N1 W1 1.737(14) . ?
N2 B1 1.42(2) . ?
P1 W1 2.466(4) . ?
P2 C100 2.33(5) . ?
P2 W1 2.510(4) . ?
P3 W1 2.440(5) . ?
P4 W1 2.477(4) . ?
W1 O1 2.294(10) . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
