#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:31:34 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288763 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570354.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_1570354
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         'C50 H48 B2 F24 N4 P4 W, C7 H8, 0.5(C6 H6)'
_chemical_formula_sum            'C60 H59 B2 F24 N4 P4 W'
_chemical_formula_weight         1621.46
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-07-31 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.015(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.833(3)
_cell_length_b                   24.785(5)
_cell_length_c                   19.899(4)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.07
_cell_measurement_theta_min      2.21
_cell_volume                     6328(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(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  0.0995
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            123377
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6692
_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    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3228
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.119
_refine_diff_density_min         -1.830
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12923
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0366P)²+57.6057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                10276
_reflns_number_total             12923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3sc04390h2.cif
_cod_data_source_block           David091020
_cod_depositor_comments
'Adding full bibliography for 1570353--1570357.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570354
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C8 C 0.6577(8) 0.7909(4) 0.3730(5) 0.050(2) Uani 1 1 d . . .
H8A H 0.6232 0.8238 0.3900 0.060 Uiso 1 1 calc R . .
H8B H 0.6684 0.7662 0.4117 0.060 Uiso 1 1 calc R . .
C9 C 0.7624(9) 0.8064(5) 0.3467(6) 0.072(3) Uani 1 1 d . . .
H9A H 0.8027 0.7738 0.3372 0.108 Uiso 1 1 calc R . .
H9B H 0.7998 0.8282 0.3804 0.108 Uiso 1 1 calc R . .
H9C H 0.7531 0.8274 0.3053 0.108 Uiso 1 1 calc R . .
C10 C 0.4621(8) 0.7340(5) 0.3638(5) 0.062(3) Uani 1 1 d . . .
H10A H 0.3983 0.7320 0.3351 0.074 Uiso 1 1 calc R . .
H10B H 0.4790 0.6967 0.3780 0.074 Uiso 1 1 calc R . .
C11 C 0.4355(9) 0.7650(4) 0.4251(5) 0.059(3) Uani 1 1 d . . .
H11A H 0.4946 0.7642 0.4569 0.089 Uiso 1 1 calc R . .
H11B H 0.3744 0.7487 0.4460 0.089 Uiso 1 1 calc R . .
H11C H 0.4198 0.8024 0.4128 0.089 Uiso 1 1 calc R . .
C12 C 0.5190(7) 0.8179(3) 0.2665(5) 0.049(2) Uani 1 1 d . C .
H12A H 0.4713 0.8379 0.2961 0.058 Uiso 1 1 calc R . .
H12B H 0.5784 0.8418 0.2562 0.058 Uiso 1 1 calc R . .
C13 C 0.4611(7) 0.8031(3) 0.2009(4) 0.042(2) Uani 1 1 d . C .
H13A H 0.4455 0.8362 0.1747 0.051 Uiso 1 1 calc R . .
H13B H 0.3944 0.7851 0.2111 0.051 Uiso 1 1 calc R . .
C14 C 0.6333(7) 0.8067(3) 0.1133(5) 0.045(2) Uani 1 1 d . . .
H14A H 0.5914 0.8377 0.0969 0.054 Uiso 1 1 calc R . .
H14B H 0.6808 0.8204 0.1492 0.054 Uiso 1 1 calc R . .
C15 C 0.6985(9) 0.7872(5) 0.0566(6) 0.070(3) Uani 1 1 d . . .
H15A H 0.7441 0.7580 0.0726 0.105 Uiso 1 1 calc R . .
H15B H 0.7410 0.8170 0.0400 0.105 Uiso 1 1 calc R . .
H15C H 0.6530 0.7738 0.0203 0.105 Uiso 1 1 calc R . .
C16 C 0.4627(8) 0.7359(3) 0.0798(4) 0.045(2) Uani 1 1 d . . .
H16A H 0.5090 0.7215 0.0448 0.054 Uiso 1 1 calc R . .
H16B H 0.4182 0.7057 0.0948 0.054 Uiso 1 1 calc R . .
C17 C 0.3925(9) 0.7784(5) 0.0475(5) 0.066(3) Uani 1 1 d . . .
H17A H 0.3368 0.7879 0.0785 0.099 Uiso 1 1 calc R . .
H17B H 0.3618 0.7641 0.0057 0.099 Uiso 1 1 calc R . .
H17C H 0.4336 0.8107 0.0376 0.099 Uiso 1 1 calc R . .
C18 C 0.5754(7) 0.5984(3) 0.0881(4) 0.0332(18) Uani 1 1 d . C .
H18A H 0.5171 0.5872 0.1169 0.040 Uiso 1 1 calc R . .
H18B H 0.5503 0.6290 0.0602 0.040 Uiso 1 1 calc R . .
C19 C 0.3181(6) 0.5389(3) 0.3027(4) 0.0280(16) Uani 1 1 d . B .
C20 C 0.3572(7) 0.5288(3) 0.3673(4) 0.0343(19) Uani 1 1 d . . .
C21 C 0.3482(7) 0.4809(4) 0.4011(4) 0.041(2) Uani 1 1 d . . .
C22 C 0.2964(8) 0.4392(3) 0.3683(4) 0.043(2) Uani 1 1 d . . .
C23 C 0.2598(6) 0.4470(3) 0.3043(4) 0.0293(17) Uani 1 1 d . . .
C24 C 0.2682(6) 0.4958(3) 0.2687(3) 0.0232(15) Uani 1 1 d . . .
B2 B 0.2247(6) 0.4935(3) 0.1901(4) 0.0202(16) Uani 1 1 d . . .
C26 C 0.3058(5) 0.4488(2) 0.1549(3) 0.0191(14) Uani 1 1 d . . .
C27 C 0.2781(6) 0.3973(3) 0.1315(4) 0.0236(15) Uani 1 1 d . . .
C28 C 0.3497(6) 0.3608(3) 0.1063(4) 0.0278(16) Uani 1 1 d . . .
C29 C 0.4522(6) 0.3729(3) 0.1051(4) 0.0304(17) Uani 1 1 d . . .
C30 C 0.4857(6) 0.4225(3) 0.1308(4) 0.0285(17) Uani 1 1 d . . .
C31 C 0.4120(5) 0.4577(3) 0.1546(4) 0.0224(15) Uani 1 1 d . . .
C32 C 0.2214(5) 0.5537(3) 0.1518(3) 0.0216(14) Uani 1 1 d . . .
C33 C 0.1431(6) 0.5896(3) 0.1714(4) 0.0266(16) Uani 1 1 d . . .
C34 C 0.1155(6) 0.6358(3) 0.1357(4) 0.0330(18) Uani 1 1 d . . .
C35 C 0.1687(7) 0.6486(3) 0.0777(4) 0.039(2) Uani 1 1 d . . .
C36 C 0.2469(7) 0.6156(3) 0.0572(4) 0.0338(18) Uani 1 1 d . . .
C37 C 0.2706(6) 0.5691(3) 0.0937(4) 0.0251(15) Uani 1 1 d . . .
C38 C 0.1015(6) 0.4743(3) 0.1799(4) 0.0292(17) Uani 1 1 d . . .
C39 C 0.0624(7) 0.4677(3) 0.1160(5) 0.041(2) Uani 1 1 d . A .
F16A F -0.1367(6) 0.4438(3) 0.2777(5) 0.0426(10) Uani 0.60 1 d P A 1
F18A F -0.2104(6) 0.4302(3) 0.1489(5) 0.0426(10) Uani 0.60 1 d P A 1
F15A F -0.0799(6) 0.4471(3) 0.0437(5) 0.0426(10) Uani 0.60 1 d P A 1
F17A F 0.0613(7) 0.4730(4) 0.2996(6) 0.0426(10) Uani 0.60 1 d P A 1
C40A C -0.0513(11) 0.4526(5) 0.1080(8) 0.0263(19) Uani 0.60 1 d P A 1
C41A C -0.1098(11) 0.4446(5) 0.1618(8) 0.0263(19) Uani 0.60 1 d P A 1
C42A C -0.0694(10) 0.4519(5) 0.2254(8) 0.0263(19) Uani 0.60 1 d P A 1
C43A C 0.0331(12) 0.4667(6) 0.2372(9) 0.0263(19) Uani 0.60 1 d P A 1
F16B F -0.1605(9) 0.4472(5) 0.2395(7) 0.0426(10) Uani 0.40 1 d P A 2
F18B F -0.1998(9) 0.4323(5) 0.1086(7) 0.0426(10) Uani 0.40 1 d P A 2
F15B F -0.0436(9) 0.4431(5) 0.0179(7) 0.0426(10) Uani 0.40 1 d P A 2
F17B F 0.0329(10) 0.4752(7) 0.2864(10) 0.0426(10) Uani 0.40 1 d P A 2
C40B C -0.0231(15) 0.4532(8) 0.0861(13) 0.0263(19) Uani 0.40 1 d P A 2
C41B C -0.1062(19) 0.4457(8) 0.1303(12) 0.0263(19) Uani 0.40 1 d P A 2
C42B C -0.0853(16) 0.4530(8) 0.1974(13) 0.0263(19) Uani 0.40 1 d P A 2
C43B C 0.0152(19) 0.4677(9) 0.2169(14) 0.0263(19) Uani 0.40 1 d P A 2
C44 C 0.2644(6) 0.6475(3) 0.2885(4) 0.0339(18) Uani 1 1 d . B .
C45 C 0.1951(7) 0.6501(4) 0.3426(5) 0.045(2) Uani 1 1 d . . .
C46A C 0.1299(15) 0.6857(7) 0.3565(9) 0.037(2) Uani 0.56 1 d P B 1
C47A C 0.1156(15) 0.7274(8) 0.3122(8) 0.037(2) Uani 0.56 1 d P B 1
C48A C 0.1767(15) 0.7321(8) 0.2580(8) 0.037(2) Uani 0.56 1 d P B 1
F20A F 0.0624(10) 0.6839(4) 0.4081(7) 0.0572(16) Uani 0.56 1 d P B 1
F21A F 0.0400(10) 0.7648(4) 0.3174(6) 0.0572(16) Uani 0.56 1 d P B 1
F22A F 0.1703(10) 0.7724(5) 0.2088(7) 0.0572(16) Uani 0.56 1 d P B 1
C46B C 0.1169(19) 0.7037(9) 0.3447(15) 0.037(2) Uani 0.44 1 d P B 2
C47B C 0.125(2) 0.7379(9) 0.2886(10) 0.037(2) Uani 0.44 1 d P B 2
C48B C 0.192(2) 0.7291(10) 0.2368(11) 0.037(2) Uani 0.44 1 d P B 2
F21B F 0.0555(13) 0.7799(6) 0.2948(8) 0.0572(16) Uani 0.44 1 d P B 2
F22B F 0.1917(13) 0.7671(7) 0.1879(8) 0.0572(16) Uani 0.44 1 d P B 2
F20B F 0.0626(13) 0.7063(5) 0.3961(9) 0.0572(16) Uani 0.44 1 d P B 2
C49 C 0.2572(7) 0.6902(3) 0.2434(5) 0.042(2) Uani 1 1 d . . .
C50A C 0.7848(13) 0.6455(6) 0.0803(8) 0.0450(16) Uani 0.71 1 d P C 1
H50A H 0.7480 0.6618 0.0412 0.054 Uiso 0.71 1 calc PR C 1
H50B H 0.8266 0.6745 0.1020 0.054 Uiso 0.71 1 calc PR C 1
C51A C 0.8584(11) 0.6046(5) 0.0545(7) 0.0450(16) Uani 0.71 1 d P C 1
H51A H 0.8983 0.5889 0.0921 0.067 Uiso 0.71 1 calc PR C 1
H51B H 0.9063 0.6218 0.0232 0.067 Uiso 0.71 1 calc PR C 1
H51C H 0.8192 0.5761 0.0311 0.067 Uiso 0.71 1 calc PR C 1
C53A C 0.7420(12) 0.5640(5) 0.1832(7) 0.0450(16) Uani 0.71 1 d P C 1
H53A H 0.7270 0.5313 0.1562 0.054 Uiso 0.71 1 calc PR C 1
H53B H 0.8185 0.5689 0.1860 0.054 Uiso 0.71 1 calc PR C 1
C54A C 0.6984(12) 0.5571(5) 0.2543(7) 0.0450(16) Uani 0.71 1 d P C 1
H54A H 0.7360 0.5279 0.2784 0.054 Uiso 0.71 1 calc PR C 1
H54B H 0.6236 0.5476 0.2516 0.054 Uiso 0.71 1 calc PR C 1
C55A C 0.8559(10) 0.6292(6) 0.3125(7) 0.0438(16) Uani 0.71 1 d P C 1
H55A H 0.8872 0.6339 0.2678 0.053 Uiso 0.71 1 calc PR C 1
H55B H 0.8706 0.6625 0.3386 0.053 Uiso 0.71 1 calc PR C 1
C56A C 0.9104(10) 0.5826(5) 0.3476(7) 0.0438(16) Uani 0.71 1 d P C 1
H56A H 0.8813 0.5778 0.3924 0.066 Uiso 0.71 1 calc PR C 1
H56B H 0.9851 0.5904 0.3518 0.066 Uiso 0.71 1 calc PR C 1
H56C H 0.9000 0.5496 0.3212 0.066 Uiso 0.71 1 calc PR C 1
C57A C 0.6640(18) 0.6042(8) 0.3848(8) 0.0438(16) Uani 0.71 1 d P C 1
H57A H 0.5869 0.6029 0.3820 0.053 Uiso 0.71 1 calc PR C 1
H57B H 0.6895 0.5678 0.3973 0.053 Uiso 0.71 1 calc PR C 1
C58A C 0.6976(11) 0.6442(6) 0.4383(7) 0.0438(16) Uani 0.71 1 d P C 1
H58A H 0.7724 0.6512 0.4347 0.066 Uiso 0.71 1 calc PR C 1
H58B H 0.6832 0.6293 0.4828 0.066 Uiso 0.71 1 calc PR C 1
H58C H 0.6589 0.6780 0.4320 0.066 Uiso 0.71 1 calc PR C 1
C55B C 0.847(3) 0.6491(14) 0.3425(17) 0.0438(16) Uani 0.29 1 d P C 2
H55C H 0.8926 0.6628 0.3066 0.053 Uiso 0.29 1 calc PR C 2
H55D H 0.8313 0.6797 0.3725 0.053 Uiso 0.29 1 calc PR C 2
C53B C 0.699(3) 0.5559(13) 0.1967(19) 0.0450(16) Uani 0.29 1 d P C 2
H53C H 0.6301 0.5435 0.2127 0.054 Uiso 0.29 1 calc PR C 2
H53D H 0.7289 0.5271 0.1687 0.054 Uiso 0.29 1 calc PR C 2
C56B C 0.906(3) 0.6082(13) 0.3818(17) 0.0438(16) Uani 0.29 1 d P C 2
H56D H 0.8923 0.6129 0.4297 0.066 Uiso 0.29 1 calc PR C 2
H56E H 0.9811 0.6128 0.3743 0.066 Uiso 0.29 1 calc PR C 2
H56F H 0.8847 0.5720 0.3675 0.066 Uiso 0.29 1 calc PR C 2
C54B C 0.766(3) 0.5675(13) 0.2525(17) 0.0450(16) Uani 0.29 1 d P C 2
H54C H 0.8366 0.5767 0.2361 0.054 Uiso 0.29 1 calc PR C 2
H54D H 0.7728 0.5352 0.2816 0.054 Uiso 0.29 1 calc PR C 2
C58B C 0.643(3) 0.6303(14) 0.4327(17) 0.0438(16) Uani 0.29 1 d P C 2
H58D H 0.6403 0.6068 0.4721 0.066 Uiso 0.29 1 calc PR C 2
H58E H 0.5784 0.6508 0.4282 0.066 Uiso 0.29 1 calc PR C 2
H58F H 0.7021 0.6554 0.4379 0.066 Uiso 0.29 1 calc PR C 2
C57B C 0.658(5) 0.596(2) 0.370(2) 0.0438(16) Uani 0.29 1 d P C 2
H57C H 0.5886 0.5832 0.3557 0.053 Uiso 0.29 1 calc PR C 2
H57D H 0.6994 0.5642 0.3838 0.053 Uiso 0.29 1 calc PR C 2
C50B C 0.801(3) 0.6305(14) 0.096(2) 0.0450(16) Uani 0.29 1 d P C 2
H50C H 0.7810 0.6471 0.0522 0.054 Uiso 0.29 1 calc PR C 2
H50D H 0.8445 0.6572 0.1203 0.054 Uiso 0.29 1 calc PR C 2
C51B C 0.867(3) 0.5845(13) 0.0812(18) 0.0450(16) Uani 0.29 1 d P C 2
H51D H 0.8959 0.5698 0.1233 0.067 Uiso 0.29 1 calc PR C 2
H51E H 0.9244 0.5962 0.0526 0.067 Uiso 0.29 1 calc PR C 2
H51F H 0.8262 0.5567 0.0578 0.067 Uiso 0.29 1 calc PR C 2
C52 C 0.6004(7) 0.5513(3) 0.0408(4) 0.0351(19) Uani 1 1 d . . .
H52A H 0.6551 0.5622 0.0099 0.053 Uiso 1 1 calc R . .
H52B H 0.5376 0.5413 0.0150 0.053 Uiso 1 1 calc R . .
H52C H 0.6245 0.5202 0.0674 0.053 Uiso 1 1 calc R . .
N1 N 0.7724(6) 0.7283(3) 0.2163(3) 0.0354(16) Uani 1 1 d . . .
N2 N 0.8534(8) 0.7432(4) 0.2083(5) 0.072(3) Uani 1 1 d . . .
N3 N 0.5069(5) 0.6460(2) 0.2411(3) 0.0226(13) Uani 1 1 d . . .
N4 N 0.4442(5) 0.6092(2) 0.2544(3) 0.0240(13) Uani 1 1 d . B .
F1 F 0.3816(5) 0.4750(2) 0.4649(2) 0.0624(17) Uani 1 1 d . . .
F2 F 0.2829(5) 0.3912(2) 0.4000(3) 0.0563(15) Uani 1 1 d . . .
F3 F 0.2132(4) 0.40346(16) 0.2752(2) 0.0352(11) Uani 1 1 d . . .
F4 F 0.1791(3) 0.37932(16) 0.1314(2) 0.0316(10) Uani 1 1 d . . .
F5 F 0.5872(3) 0.43475(19) 0.1322(3) 0.0409(11) Uani 1 1 d . . .
F6 F 0.4496(3) 0.50555(16) 0.1787(2) 0.0287(9) Uani 1 1 d . . .
F7 F 0.5218(4) 0.33820(19) 0.0791(3) 0.0473(13) Uani 1 1 d . . .
F8 F 0.3160(4) 0.31235(17) 0.0822(2) 0.0410(11) Uani 1 1 d . . .
F9 F 0.0880(3) 0.58067(17) 0.2280(2) 0.0334(10) Uani 1 1 d . . .
F10 F 0.0385(4) 0.66832(19) 0.1575(3) 0.0490(13) Uani 1 1 d . . .
F11 F 0.1451(5) 0.6943(2) 0.0440(3) 0.0643(17) Uani 1 1 d . . .
F12 F 0.2999(4) 0.6274(2) 0.0014(2) 0.0488(13) Uani 1 1 d . . .
F13 F 0.3437(3) 0.53726(17) 0.0657(2) 0.0309(10) Uani 1 1 d . . .
F14 F 0.1266(4) 0.4739(2) 0.0629(3) 0.0517(14) Uani 1 1 d . . .
F19 F 0.4053(4) 0.57018(19) 0.4013(2) 0.0445(12) Uani 1 1 d . . .
F23 F 0.3159(4) 0.69079(19) 0.1885(3) 0.0484(13) Uani 1 1 d . B .
F24 F 0.1984(5) 0.6124(3) 0.3908(3) 0.0626(16) Uani 1 1 d . B .
P1 P 0.56782(19) 0.75756(8) 0.31109(11) 0.0347(5) Uani 1 1 d . . .
P2 P 0.54389(17) 0.75739(7) 0.15135(10) 0.0290(4) Uani 1 1 d . . .
P3 P 0.68142(16) 0.62295(8) 0.14297(10) 0.0289(4) Uani 1 1 d . . .
P4 P 0.71639(17) 0.62339(8) 0.30097(10) 0.0319(5) Uani 1 1 d . . .
B1 B 0.3465(7) 0.5987(3) 0.2775(4) 0.0241(17) Uani 1 1 d . . .
C1 C 0.9450(10) 0.8661(5) 0.0788(5) 0.088(4) Uani 1 1 d D . .
C7 C 0.9670(11) 0.8380(5) 0.0179(6) 0.087(4) Uani 1 1 d D . .
H7A H 0.9015 0.8282 -0.0050 0.130 Uiso 1 1 calc R . .
H7B H 1.0067 0.8052 0.0285 0.130 Uiso 1 1 calc R . .
H7C H 1.0080 0.8612 -0.0114 0.130 Uiso 1 1 calc R . .
C6 C 0.9841(12) 0.8440(5) 0.1375(6) 0.093(4) Uani 1 1 d D . .
H6 H 1.0268 0.8127 0.1389 0.112 Uiso 1 1 calc R . .
C2 C 0.8798(12) 0.9097(5) 0.0697(5) 0.086(4) Uani 1 1 d D . .
H2 H 0.8548 0.9213 0.0269 0.103 Uiso 1 1 calc R . .
C5 C 0.9550(11) 0.8722(5) 0.1943(6) 0.087(4) Uani 1 1 d D . .
H5 H 0.9776 0.8595 0.2372 0.104 Uiso 1 1 calc R . .
C3 C 0.8545(16) 0.9349(6) 0.1293(5) 0.127(7) Uani 1 1 d D . .
H3 H 0.8084 0.9649 0.1280 0.152 Uiso 1 1 calc R . .
C4 C 0.8944(12) 0.9178(5) 0.1905(6) 0.093(5) Uani 1 1 d D . .
H4 H 0.8800 0.9376 0.2301 0.112 Uiso 1 1 calc R . .
W1A W 0.62528(3) 0.68777(3) 0.22823(4) 0.01482(12) Uani 0.82 1 d P C 1
W1B W 0.5972(2) 0.68993(16) 0.2287(2) 0.01482(12) Uani 0.18 1 d P C 2
C100 C 1.0840(14) 0.5054(7) 0.4626(9) 0.111(5) Uiso 1 1 d . . .
H100 H 1.1397 0.5097 0.4322 0.134 Uiso 1 1 calc R . .
C101 C 1.0785(16) 0.5400(8) 0.5116(10) 0.129(6) Uiso 1 1 d . . .
H101 H 1.1322 0.5653 0.5217 0.155 Uiso 1 1 calc R . .
C102 C 0.9833(15) 0.5364(8) 0.5493(10) 0.125(6) Uiso 1 1 d . . .
H102 H 0.9677 0.5630 0.5820 0.151 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'
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
C9 C8 P1 115.5(7) . . ?
C11 C10 P1 119.4(8) . . ?
C13 C12 P1 111.8(6) . . ?
C12 C13 P2 109.0(6) . . ?
C15 C14 P2 117.0(7) . . ?
C17 C16 P2 116.8(7) . . ?
C52 C18 P3 117.2(6) . . ?
C20 C19 C24 117.3(7) . . ?
C20 C19 B1 111.8(6) . . ?
C24 C19 B1 130.7(7) . . ?
F19 C20 C21 116.5(7) . . ?
F19 C20 C19 118.2(7) . . ?
C21 C20 C19 125.2(7) . . ?
F1 C21 C20 122.1(7) . . ?
F1 C21 C22 120.5(7) . . ?
C20 C21 C22 117.3(7) . . ?
F2 C22 C23 120.9(8) . . ?
F2 C22 C21 119.9(7) . . ?
C23 C22 C21 119.2(7) . . ?
F3 C23 C22 115.2(6) . . ?
F3 C23 C24 120.3(6) . . ?
C22 C23 C24 124.4(7) . . ?
C23 C24 C19 116.6(7) . . ?
C23 C24 B2 114.8(6) . . ?
C19 C24 B2 128.5(6) . . ?
C24 B2 C38 115.5(6) . . ?
C24 B2 C32 113.9(5) . . ?
C38 B2 C32 100.5(5) . . ?
C24 B2 C26 102.5(5) . . ?
C38 B2 C26 110.9(5) . . ?
C32 B2 C26 114.1(5) . . ?
C31 C26 C27 112.8(6) . . ?
C31 C26 B2 121.1(6) . . ?
C27 C26 B2 125.6(6) . . ?
F4 C27 C28 114.4(6) . . ?
F4 C27 C26 122.4(6) . . ?
C28 C27 C26 123.2(7) . . ?
C29 C28 F8 119.5(7) . . ?
C29 C28 C27 120.8(7) . . ?
F8 C28 C27 119.6(7) . . ?
F7 C29 C28 121.1(7) . . ?
F7 C29 C30 120.0(7) . . ?
C28 C29 C30 118.9(7) . . ?
F5 C30 C31 121.6(7) . . ?
F5 C30 C29 120.1(6) . . ?
C31 C30 C29 118.4(7) . . ?
F6 C31 C30 115.5(6) . . ?
F6 C31 C26 118.7(6) . . ?
C30 C31 C26 125.8(6) . . ?
C37 C32 C33 113.4(6) . . ?
C37 C32 B2 128.2(6) . . ?
C33 C32 B2 116.8(6) . . ?
F9 C33 C34 115.3(7) . . ?
F9 C33 C32 120.8(6) . . ?
C34 C33 C32 123.9(7) . . ?
F10 C34 C35 120.2(7) . . ?
F10 C34 C33 120.5(7) . . ?
C35 C34 C33 119.3(7) . . ?
F11 C35 C36 121.0(8) . . ?
F11 C35 C34 119.7(8) . . ?
C36 C35 C34 119.2(7) . . ?
F12 C36 C35 120.2(7) . . ?
F12 C36 C37 120.1(7) . . ?
C35 C36 C37 119.6(7) . . ?
F13 C37 C32 120.9(6) . . ?
F13 C37 C36 114.4(6) . . ?
C32 C37 C36 124.5(7) . . ?
C43B C38 C39 101.7(11) . . ?
C43B C38 C43A 18.3(10) . . ?
C39 C38 C43A 119.6(8) . . ?
C43B C38 B2 139.1(11) . . ?
C39 C38 B2 118.7(7) . . ?
C43A C38 B2 121.6(8) . . ?
C40B C39 F14 101.2(13) . . ?
C40B C39 C38 139.2(14) . . ?
F14 C39 C38 119.4(7) . . ?
C40B C39 C40A 21.7(12) . . ?
F14 C39 C40A 122.8(9) . . ?
C38 C39 C40A 117.7(10) . . ?
F15A C40A C41A 127.3(15) . . ?
F15A C40A C39 112.1(12) . . ?
C41A C40A C39 120.5(13) . . ?
C40A C41A F18A 115.7(15) . . ?
C40A C41A C42A 120.8(13) . . ?
F18A C41A C42A 123.5(13) . . ?
C41A C42A F16A 116.5(11) . . ?
C41A C42A C43A 122.4(14) . . ?
F16A C42A C43A 121.1(13) . . ?
F17A C43A C42A 116.4(16) . . ?
F17A C43A C38 124.7(12) . . ?
C42A C43A C38 118.9(13) . . ?
C39 C40B F15B 129.9(18) . . ?
C39 C40B C41B 113(2) . . ?
F15B C40B C41B 116.7(18) . . ?
F18B C41B C42B 121(2) . . ?
F18B C41B C40B 122(2) . . ?
C42B C41B C40B 117(2) . . ?
F16B C42B C41B 119(2) . . ?
F16B C42B C43B 123(2) . . ?
C41B C42B C43B 118(2) . . ?
C38 C43B C42B 130(2) . . ?
C38 C43B F17B 113.6(16) . . ?
C42B C43B F17B 116(2) . . ?
C49 C44 C45 114.9(8) . . ?
C49 C44 B1 121.2(7) . . ?
C45 C44 B1 123.9(8) . . ?
C46A C45 F24 110.3(12) . . ?
C46A C45 C44 129.5(13) . . ?
F24 C45 C44 120.1(8) . . ?
C46A C45 C46B 13.1(18) . . ?
F24 C45 C46B 123.4(13) . . ?
C44 C45 C46B 116.4(14) . . ?
C45 C46A F20A 125.8(15) . . ?
C45 C46A C47A 118.2(18) . . ?
F20A C46A C47A 115.6(15) . . ?
C48A C47A F21A 115.5(18) . . ?
C48A C47A C46A 120.5(16) . . ?
F21A C47A C46A 124.0(17) . . ?
C47A C48A F22A 126.4(17) . . ?
C47A C48A C49 120.5(17) . . ?
F22A C48A C49 113.0(13) . . ?
F20B C46B C47B 132(2) . . ?
F20B C46B C45 114(2) . . ?
C47B C46B C45 114(2) . . ?
C48B C47B F21B 127(2) . . ?
C48B C47B C46B 124(2) . . ?
F21B C47B C46B 109.0(19) . . ?
C49 C48B F22B 126.2(19) . . ?
C49 C48B C47B 117(2) . . ?
F22B C48B C47B 116(2) . . ?
C48B C49 F23 106.5(13) . . ?
C48B C49 C44 132.5(14) . . ?
F23 C49 C44 120.2(7) . . ?
C48B C49 C48A 17.6(13) . . ?
F23 C49 C48A 123.5(10) . . ?
C44 C49 C48A 116.3(11) . . ?
C51A C50A P3 118.6(10) . . ?
C54A C53A P3 109.3(9) . . ?
C53A C54A P4 108.1(9) . . ?
C56A C55A P4 116.5(9) . . ?
C58A C57A P4 111.0(13) . . ?
C56B C55B P4 115(2) . . ?
C54B C53B P3 108(2) . . ?
C53B C54B P4 111(2) . . ?
C58B C57B P4 120(3) . . ?
C51B C50B P3 122(3) . . ?
N2 N1 W1A 171.5(8) . . ?
N2 N1 W1B 175.9(8) . . ?
W1A N1 W1B 5.07(11) . . ?
N4 N3 W1B 173.7(6) . . ?
N4 N3 W1A 165.3(5) . . ?
W1B N3 W1A 8.87(14) . . ?
N3 N4 B1 143.9(6) . . ?
C10 P1 C12 106.6(5) . . ?
C10 P1 C8 102.6(4) . . ?
C12 P1 C8 99.2(4) . . ?
C10 P1 W1B 107.4(3) . . ?
C12 P1 W1B 107.3(3) . . ?
C8 P1 W1B 131.6(3) . . ?
C10 P1 W1A 112.8(3) . . ?
C12 P1 W1A 110.1(3) . . ?
C8 P1 W1A 123.6(3) . . ?
W1B P1 W1A 8.00(8) . . ?
C16 P2 C14 102.9(4) . . ?
C16 P2 C13 105.6(4) . . ?
C14 P2 C13 100.3(4) . . ?
C16 P2 W1B 117.0(3) . . ?
C14 P2 W1B 124.0(3) . . ?
C13 P2 W1B 104.4(3) . . ?
C16 P2 W1A 119.8(3) . . ?
C14 P2 W1A 116.6(3) . . ?
C13 P2 W1A 109.4(3) . . ?
W1B P2 W1A 7.76(8) . . ?
C50B P3 C18 110.5(13) . . ?
C50B P3 C53A 87.3(11) . . ?
C18 P3 C53A 107.4(5) . . ?
C50B P3 C50A 15.7(11) . . ?
C18 P3 C50A 102.9(6) . . ?
C53A P3 C50A 102.9(6) . . ?
C50B P3 C53B 106.1(14) . . ?
C18 P3 C53B 96.7(11) . . ?
C53A P3 C53B 19.2(10) . . ?
C50A P3 C53B 121.4(12) . . ?
C50B P3 W1A 123.3(12) . . ?
C18 P3 W1A 113.9(3) . . ?
C53A P3 W1A 110.3(4) . . ?
C50A P3 W1A 118.2(5) . . ?
C53B P3 W1A 101.9(11) . . ?
C50B P3 W1B 129.0(12) . . ?
C18 P3 W1B 106.7(3) . . ?
C53A P3 W1B 113.3(5) . . ?
C50A P3 W1B 122.4(4) . . ?
C53B P3 W1B 102.8(11) . . ?
W1A P3 W1B 7.26(8) . . ?
C57B P4 C55A 112(2) . . ?
C57B P4 C54B 107.0(19) . . ?
C55A P4 C54B 76.7(12) . . ?
C57B P4 C57A 10.3(19) . . ?
C55A P4 C57A 106.1(8) . . ?
C54B P4 C57A 114.6(12) . . ?
C57B P4 C54A 90.2(15) . . ?
C55A P4 C54A 104.1(6) . . ?
C54B P4 C54A 28.3(11) . . ?
C57A P4 C54A 100.0(7) . . ?
C57B P4 C55B 100(2) . . ?
C55A P4 C55B 23.5(9) . . ?
C54B P4 C55B 99.4(15) . . ?
C57A P4 C55B 91.4(11) . . ?
C54A P4 C55B 125.5(11) . . ?
C57B P4 W1A 121.5(19) . . ?
C55A P4 W1A 119.1(4) . . ?
C54B P4 W1A 110.8(11) . . ?
C57A P4 W1A 121.3(7) . . ?
C54A P4 W1A 102.9(4) . . ?
C55B P4 W1A 115.8(10) . . ?
C57B P4 W1B 115.1(19) . . ?
C55A P4 W1B 125.4(4) . . ?
C54B P4 W1B 113.1(11) . . ?
C57A P4 W1B 115.3(7) . . ?
C54A P4 W1B 102.0(4) . . ?
C55B P4 W1B 120.5(10) . . ?
W1A P4 W1B 6.63(8) . . ?
N4 B1 C19 119.6(7) . . ?
N4 B1 C44 120.3(7) . . ?
C19 B1 C44 119.6(7) . . ?
C6 C1 C2 129.4(10) . . ?
C6 C1 C7 116.8(11) . . ?
C2 C1 C7 113.6(11) . . ?
C1 C6 C5 113.1(11) . . ?
C1 C2 C3 113.2(10) . . ?
C4 C5 C6 122.1(12) . . ?
C4 C3 C2 121.9(12) . . ?
C5 C4 C3 120.2(12) . . ?
N3 W1A N1 173.6(3) . . ?
N3 W1A P4 86.49(19) . . ?
N1 W1A P4 87.6(2) . . ?
N3 W1A P3 88.94(17) . . ?
N1 W1A P3 87.73(19) . . ?
P4 W1A P3 80.70(7) . . ?
N3 W1A P1 92.44(17) . . ?
N1 W1A P1 91.12(19) . . ?
P4 W1A P1 101.80(8) . . ?
P3 W1A P1 177.21(8) . . ?
N3 W1A P2 97.66(18) . . ?
N1 W1A P2 88.2(2) . . ?
P4 W1A P2 175.81(7) . . ?
P3 W1A P2 98.74(7) . . ?
P1 W1A P2 78.67(7) . . ?
N3 W1B P2 112.1(3) . . ?
N3 W1B P1 104.3(3) . . ?
P2 W1B P1 84.43(15) . . ?
N3 W1B N1 159.7(3) . . ?
P2 W1B N1 85.2(2) . . ?
P1 W1B N1 87.3(2) . . ?
N3 W1B P3 88.7(3) . . ?
P2 W1B P3 98.13(16) . . ?
P1 W1B P3 164.73(16) . . ?
N1 W1B P3 77.95(19) . . ?
N3 W1B P4 84.7(3) . . ?
P2 W1B P4 161.54(16) . . ?
P1 W1B P4 99.28(16) . . ?
N1 W1B P4 76.99(19) . . ?
P3 W1B P4 73.71(11) . . ?
C101 C100 C102 125.9(19) . 3_766 ?
C100 C101 C102 113.8(19) . . ?
C100 C102 C101 119.6(18) 3_766 . ?
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
C8 C9 1.502(14) . ?
C8 P1 1.866(9) . ?
C10 C11 1.486(12) . ?
C10 P1 1.826(9) . ?
C12 C13 1.536(13) . ?
C12 P1 1.842(10) . ?
C13 P2 1.849(8) . ?
C14 C15 1.496(14) . ?
C14 P2 1.848(8) . ?
C16 C17 1.522(12) . ?
C16 P2 1.829(9) . ?
C18 C52 1.536(10) . ?
C18 P3 1.833(8) . ?
C19 C20 1.395(11) . ?
C19 C24 1.412(10) . ?
C19 B1 1.608(10) . ?
C20 F19 1.369(9) . ?
C20 C21 1.371(11) . ?
C21 F1 1.340(9) . ?
C21 C22 1.387(12) . ?
C22 F2 1.357(9) . ?
C22 C23 1.365(11) . ?
C23 F3 1.359(8) . ?
C23 C24 1.406(10) . ?
C24 B2 1.653(10) . ?
B2 C38 1.661(10) . ?
B2 C32 1.675(10) . ?
B2 C26 1.680(10) . ?
C26 C31 1.380(10) . ?
C26 C27 1.403(9) . ?
C27 F4 1.347(8) . ?
C27 C28 1.389(10) . ?
C28 C29 1.350(11) . ?
C28 F8 1.362(8) . ?
C29 F7 1.350(8) . ?
C29 C30 1.396(11) . ?
C30 F5 1.337(8) . ?
C30 C31 1.377(10) . ?
C31 F6 1.364(7) . ?
C32 C37 1.381(10) . ?
C32 C33 1.404(10) . ?
C33 F9 1.359(8) . ?
C33 C34 1.389(10) . ?
C34 F10 1.354(9) . ?
C34 C35 1.388(12) . ?
C35 F11 1.349(9) . ?
C35 C36 1.362(12) . ?
C36 F12 1.344(9) . ?
C36 C37 1.394(10) . ?
C37 F13 1.353(8) . ?
C38 C43B 1.35(3) . ?
C38 C39 1.367(12) . ?
C38 C43A 1.46(2) . ?
C39 C40B 1.29(2) . ?
C39 F14 1.360(11) . ?
C39 C40A 1.512(17) . ?
F16A C42A 1.379(17) . ?
F18A C41A 1.359(17) . ?
F15A C40A 1.331(18) . ?
F17A C43A 1.30(2) . ?
C40A C41A 1.33(2) . ?
C41A C42A 1.37(2) . ?
C42A C43A 1.381(17) . ?
F16B C42B 1.30(3) . ?
F18B C41B 1.31(3) . ?
F15B C40B 1.40(3) . ?
F17B C43B 1.41(3) . ?
C40B C41B 1.41(3) . ?
C41B C42B 1.37(3) . ?
C42B C43B 1.39(3) . ?
C44 C49 1.389(12) . ?
C44 C45 1.410(12) . ?
C44 B1 1.622(11) . ?
C45 C46A 1.249(19) . ?
C45 F24 1.340(12) . ?
C45 C46B 1.67(2) . ?
C46A F20A 1.36(2) . ?
C46A C47A 1.37(2) . ?
C47A C48A 1.35(2) . ?
C47A F21A 1.35(2) . ?
C48A F22A 1.40(3) . ?
C48A C49 1.50(2) . ?
C46B F20B 1.25(3) . ?
C46B C47B 1.41(3) . ?
C47B C48B 1.37(3) . ?
C47B F21B 1.38(3) . ?
C48B C49 1.28(3) . ?
C48B F22B 1.36(3) . ?
C49 F23 1.339(11) . ?
C50A C51A 1.483(19) . ?
C50A P3 1.920(16) . ?
C53A C54A 1.540(19) . ?
C53A P3 1.833(14) . ?
C54A P4 1.898(13) . ?
C55A C56A 1.514(17) . ?
C55A P4 1.807(13) . ?
C57A C58A 1.51(2) . ?
C57A P4 1.871(19) . ?
C55B C56B 1.48(4) . ?
C55B P4 1.97(3) . ?
C53B C54B 1.43(5) . ?
C53B P3 1.99(4) . ?
C54B P4 1.81(3) . ?
C58B C57B 1.52(5) . ?
C57B P4 1.72(5) . ?
C50B C51B 1.46(4) . ?
C50B P3 1.82(4) . ?
N1 N2 1.117(11) . ?
N1 W1A 2.155(7) . ?
N1 W1B 2.458(7) . ?
N3 N4 1.249(8) . ?
N3 W1B 1.611(7) . ?
N3 W1A 1.860(6) . ?
N4 B1 1.368(10) . ?
P1 W1B 2.379(4) . ?
P1 W1A 2.509(2) . ?
P2 W1B 2.366(5) . ?
P2 W1A 2.520(2) . ?
P3 W1A 2.454(2) . ?
P3 W1B 2.627(4) . ?
P4 W1A 2.439(2) . ?
P4 W1B 2.655(4) . ?
C1 C6 1.376(9) . ?
C1 C2 1.376(9) . ?
C1 C7 1.430(9) . ?
C6 C5 1.385(9) . ?
C2 C3 1.384(9) . ?
C5 C4 1.373(9) . ?
C3 C4 1.380(9) . ?
C100 C101 1.30(2) . ?
C100 C102 1.37(2) 3_766 ?
C101 C102 1.45(2) . ?
C102 C100 1.37(2) 3_766 ?
