#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:55:52 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/03/1560306.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_1560306
loop_
_publ_author_name
'Shaikh, Aslam C.'
'Veleta, José M.'
'Moutet, Jules'
'Gianetti, Thomas L.'
_publ_section_title
;
 Trioxatriangulenium (TOTA+) as a robust carbon-based Lewis acid in
 frustrated Lewis pair chemistry
;
_journal_issue                   13
_journal_name_full               'Chemical Science'
_journal_page_first              4841
_journal_page_last               4849
_journal_paper_doi               10.1039/D0SC05893A
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety
'C38 H43 N3 O3 P, C32 H12 B F24, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C70.5 H56 B Cl F24 N3 O3 P'
_chemical_formula_weight         1526.41
_chemical_name_common            9
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_audit_update_record
;
2020-10-08 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                114.902(3)
_cell_angle_beta                 105.306(3)
_cell_angle_gamma                96.778(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1828(13)
_cell_length_b                   17.1020(16)
_cell_length_c                   17.4082(17)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    103.85
_cell_measurement_theta_max      27.465
_cell_measurement_theta_min      2.344
_cell_volume                     3313.7(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103.85
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45023
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.360
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0930 before and 0.0576 after correction.
The Ratio of minimum to maximum transmission is 0.9244.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.462
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.222
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         12828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0846P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8899
_reflns_number_total             12828
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05893a2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 1560304--1560308.cif.'
_cod_original_formula_sum        'C70.50 H56 B Cl F24 N3 O3 P'
_cod_database_code               1560306
_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.
;
_olex2_refinement_description
;
1. 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
2. Others
 Fixed Sof: Cl2(0.5) C71(0.5) H71A(0.5) H71B(0.5) Cl1(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C71(H71A,H71B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17),
 C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C40(H40), C42(H42),
  C44(H44), C48(H48), C50(H50), C52(H52), C56(H56), C58(H58), C60(H60),
 C64(H64), C66(H66), C68(H68)
3.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C)
;
_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
P1 P 0.03443(5) 0.81057(4) 0.78489(4) 0.02055(16) Uani 1 1 d . . . . .
O1 O 0.10395(13) 1.11076(10) 0.71645(11) 0.0212(4) Uani 1 1 d . . . . .
O2 O 0.32311(13) 0.95790(10) 0.55125(11) 0.0225(4) Uani 1 1 d . . . . .
O3 O -0.05477(13) 0.81207(10) 0.46764(11) 0.0232(4) Uani 1 1 d . . . . .
N1 N 0.16977(15) 0.91030(12) 0.67246(13) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.09268(16) 0.87997(12) 0.69511(13) 0.0185(4) Uani 1 1 d . . . . .
N3 N 0.12841(16) 0.85157(12) 0.75293(13) 0.0202(4) Uani 1 1 d . . . . .
C1 C 0.13653(19) 0.94504(15) 0.60453(15) 0.0180(5) Uani 1 1 d . . . . .
C2 C 0.02602(19) 0.95880(15) 0.59607(15) 0.0177(5) Uani 1 1 d . . . . .
C3 C -0.06549(19) 0.89059(15) 0.53103(16) 0.0203(5) Uani 1 1 d . . . . .
C4 C -0.16900(19) 0.89909(16) 0.52902(17) 0.0232(5) Uani 1 1 d . . . . .
H4 H -0.231624 0.852253 0.485108 0.028 Uiso 1 1 calc R U . . .
C5 C -0.1790(2) 0.97807(16) 0.59300(16) 0.0234(5) Uani 1 1 d . . . . .
H5 H -0.249725 0.983864 0.593375 0.028 Uiso 1 1 calc R U . . .
C6 C -0.0891(2) 1.04880(16) 0.65643(17) 0.0227(5) Uani 1 1 d . . . . .
H6 H -0.097696 1.102326 0.699382 0.027 Uiso 1 1 calc R U . . .
C7 C 0.01315(19) 1.03896(15) 0.65516(16) 0.0197(5) Uani 1 1 d . . . . .
C8 C 0.21637(18) 1.03242(15) 0.63863(15) 0.0179(5) Uani 1 1 d . . . . .
C9 C 0.19837(19) 1.11137(15) 0.69521(16) 0.0196(5) Uani 1 1 d . . . . .
C10 C 0.2749(2) 1.19261(16) 0.73229(16) 0.0233(5) Uani 1 1 d . . . . .
H10 H 0.263017 1.246797 0.771113 0.028 Uiso 1 1 calc R U . . .
C11 C 0.3693(2) 1.19205(16) 0.71076(16) 0.0251(6) Uani 1 1 d . . . . .
H11 H 0.423786 1.246694 0.737873 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3869(2) 1.11473(16) 0.65124(16) 0.0229(5) Uani 1 1 d . . . . .
H12 H 0.451379 1.116280 0.636593 0.027 Uiso 1 1 calc R U . . .
C13 C 0.30786(19) 1.03496(15) 0.61359(15) 0.0202(5) Uani 1 1 d . . . . .
C14 C 0.13746(19) 0.88024(15) 0.51507(15) 0.0189(5) Uani 1 1 d . . . . .
C15 C 0.23009(19) 0.88743(15) 0.49242(16) 0.0201(5) Uani 1 1 d . . . . .
C16 C 0.2327(2) 0.82641(15) 0.41035(16) 0.0229(5) Uani 1 1 d . . . . .
H16 H 0.297177 0.830168 0.395991 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1376(2) 0.75897(16) 0.34905(17) 0.0264(6) Uani 1 1 d . . . . .
H17 H 0.138725 0.715846 0.292909 0.032 Uiso 1 1 calc R U . . .
C18 C 0.0420(2) 0.75305(16) 0.36755(16) 0.0240(6) Uani 1 1 d . . . . .
H18 H -0.022304 0.707766 0.324302 0.029 Uiso 1 1 calc R U . . .
C19 C 0.04245(19) 0.81488(15) 0.45083(16) 0.0205(5) Uani 1 1 d . . . . .
C20 C 0.28290(19) 0.90870(15) 0.70898(16) 0.0204(5) Uani 1 1 d . . . . .
H20A H 0.322218 0.914478 0.669624 0.024 Uiso 1 1 calc R U . . .
H20B H 0.283087 0.850054 0.707107 0.024 Uiso 1 1 calc R U . . .
C21 C 0.34412(19) 0.98205(16) 0.80532(16) 0.0215(5) Uani 1 1 d . . . . .
C22 C 0.3011(2) 1.05014(16) 0.85180(16) 0.0242(6) Uani 1 1 d . . . . .
H22 H 0.229490 1.051424 0.823573 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3622(2) 1.11639(17) 0.93934(17) 0.0298(6) Uani 1 1 d . . . . .
H23 H 0.332483 1.162857 0.970496 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4659(2) 1.11456(18) 0.98080(18) 0.0325(6) Uani 1 1 d . . . . .
H24 H 0.507725 1.159779 1.040515 0.039 Uiso 1 1 calc R U . . .
C25 C 0.5090(2) 1.04666(18) 0.93526(18) 0.0338(6) Uani 1 1 d . . . . .
H25 H 0.580382 1.045279 0.964024 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4484(2) 0.98037(17) 0.84748(18) 0.0296(6) Uani 1 1 d . . . . .
H26 H 0.478405 0.934023 0.816532 0.036 Uiso 1 1 calc R U . . .
C27 C 0.1278(2) 0.81598(17) 0.88985(17) 0.0263(6) Uani 1 1 d . . . . .
C28 C 0.0710(2) 0.75906(18) 0.92279(18) 0.0329(6) Uani 1 1 d . . . . .
H28A H 0.006112 0.778018 0.932300 0.049 Uiso 1 1 calc R U . . .
H28B H 0.121218 0.766847 0.979756 0.049 Uiso 1 1 calc R U . . .
H28C H 0.049601 0.696005 0.877314 0.049 Uiso 1 1 calc R U . . .
C29 C 0.1698(2) 0.91402(17) 0.96555(17) 0.0317(6) Uani 1 1 d . . . . .
H29A H 0.205786 0.950968 0.945057 0.048 Uiso 1 1 calc R U . . .
H29B H 0.221879 0.917477 1.019499 0.048 Uiso 1 1 calc R U . . .
H29C H 0.108259 0.935781 0.980095 0.048 Uiso 1 1 calc R U . . .
C30 C 0.2303(2) 0.78590(18) 0.87510(18) 0.0316(6) Uani 1 1 d . . . . .
H30A H 0.208735 0.723028 0.829139 0.047 Uiso 1 1 calc R U . . .
H30B H 0.279864 0.793003 0.931980 0.047 Uiso 1 1 calc R U . . .
H30C H 0.267238 0.822606 0.854852 0.047 Uiso 1 1 calc R U . . .
C31 C -0.0624(2) 0.88300(16) 0.80909(17) 0.0254(6) Uani 1 1 d . . . . .
C32 C -0.1154(2) 0.87033(17) 0.87346(18) 0.0304(6) Uani 1 1 d . . . . .
H32A H -0.150044 0.806794 0.848869 0.046 Uiso 1 1 calc R U . . .
H32B H -0.170474 0.904120 0.879626 0.046 Uiso 1 1 calc R U . . .
H32C H -0.059426 0.892018 0.932841 0.046 Uiso 1 1 calc R U . . .
C33 C -0.0017(2) 0.98211(16) 0.84922(17) 0.0277(6) Uani 1 1 d . . . . .
H33A H 0.060746 0.998987 0.903622 0.042 Uiso 1 1 calc R U . . .
H33B H -0.051374 1.019619 0.864889 0.042 Uiso 1 1 calc R U . . .
H33C H 0.023910 0.990559 0.804586 0.042 Uiso 1 1 calc R U . . .
C34 C -0.1543(2) 0.86079(18) 0.72120(17) 0.0301(6) Uani 1 1 d . . . . .
H34A H -0.122463 0.867397 0.678661 0.045 Uiso 1 1 calc R U . . .
H34B H -0.200819 0.901700 0.734849 0.045 Uiso 1 1 calc R U . . .
H34C H -0.198008 0.799169 0.694224 0.045 Uiso 1 1 calc R U . . .
C35 C -0.0376(2) 0.69315(16) 0.69385(17) 0.0263(6) Uani 1 1 d . . . . .
C36 C 0.0423(2) 0.63400(17) 0.68851(19) 0.0339(7) Uani 1 1 d . . . . .
H36A H 0.109611 0.663811 0.687320 0.051 Uiso 1 1 calc R U . . .
H36B H 0.009119 0.576528 0.633413 0.051 Uiso 1 1 calc R U . . .
H36C H 0.058952 0.623964 0.741391 0.051 Uiso 1 1 calc R U . . .
C37 C -0.0763(2) 0.69121(16) 0.60113(16) 0.0293(6) Uani 1 1 d . . . . .
H37A H -0.130704 0.725494 0.599859 0.044 Uiso 1 1 calc R U . . .
H37B H -0.108787 0.629262 0.553362 0.044 Uiso 1 1 calc R U . . .
H37C H -0.013970 0.717656 0.591312 0.044 Uiso 1 1 calc R U . . .
C38 C -0.1359(2) 0.65252(17) 0.70999(18) 0.0325(6) Uani 1 1 d . . . . .
H38A H -0.111027 0.653303 0.768627 0.049 Uiso 1 1 calc R U . . .
H38B H -0.169530 0.590779 0.662014 0.049 Uiso 1 1 calc R U . . .
H38C H -0.189365 0.687677 0.709561 0.049 Uiso 1 1 calc R U . . .
F1 F 0.53516(14) 0.86315(11) 0.63301(10) 0.0456(5) Uani 1 1 d . . . . .
F2 F 0.54323(13) 0.88102(10) 0.51982(10) 0.0412(4) Uani 1 1 d . . . . .
F3 F 0.63001(12) 0.79608(11) 0.55578(12) 0.0474(5) Uani 1 1 d . . . . .
F4 F 0.08497(12) 0.59019(11) 0.42874(11) 0.0406(4) Uani 1 1 d . . . . .
F5 F 0.17980(15) 0.69185(11) 0.56274(12) 0.0534(5) Uani 1 1 d . . . . .
F6 F 0.19867(14) 0.55840(12) 0.51583(13) 0.0488(5) Uani 1 1 d . . . . .
F7 F 0.77460(14) 0.63097(13) 0.39155(12) 0.0610(6) Uani 1 1 d . . . . .
F8 F 0.75880(13) 0.59009(12) 0.25499(12) 0.0474(5) Uani 1 1 d . . . . .
F9 F 0.81398(14) 0.51027(13) 0.31538(16) 0.0650(6) Uani 1 1 d . . . . .
F10 F 0.42048(18) 0.29072(12) 0.30562(13) 0.0613(6) Uani 1 1 d . . . . .
F11 F 0.54886(14) 0.25591(11) 0.25600(14) 0.0547(5) Uani 1 1 d . . . . .
F12 F 0.39119(15) 0.23210(10) 0.16488(12) 0.0533(5) Uani 1 1 d . . . . .
F13 F 0.20062(13) 0.82791(11) 0.17580(13) 0.0536(5) Uani 1 1 d . . . . .
F14 F 0.34691(15) 0.89610(10) 0.28897(10) 0.0426(4) Uani 1 1 d . . . . .
F15 F 0.33795(17) 0.89500(11) 0.16409(13) 0.0551(5) Uani 1 1 d . . . . .
F16 F 0.43163(17) 0.66049(12) -0.05618(11) 0.0554(5) Uani 1 1 d . . . . .
F17 F 0.41686(14) 0.53279(10) -0.05984(10) 0.0398(4) Uani 1 1 d . . . . .
F18 F 0.56482(14) 0.63551(13) 0.02355(12) 0.0543(5) Uani 1 1 d . . . . .
F19 F -0.06598(12) 0.57382(9) 0.14802(10) 0.0348(4) Uani 1 1 d . . . . .
F20 F -0.12452(13) 0.44722(12) 0.14115(12) 0.0446(4) Uani 1 1 d . . . . .
F21 F -0.15810(12) 0.45939(10) 0.01984(10) 0.0354(4) Uani 1 1 d . . . . .
F22 F 0.02393(14) 0.24951(12) -0.14033(11) 0.0569(5) Uani 1 1 d . . . . .
F23 F 0.11135(19) 0.20821(11) -0.04887(13) 0.0652(6) Uani 1 1 d . . . . .
F24 F 0.19687(14) 0.28475(11) -0.09210(11) 0.0528(5) Uani 1 1 d . . . . .
C39 C 0.34056(19) 0.61800(14) 0.33401(16) 0.0186(5) Uani 1 1 d . . . . .
C40 C 0.26328(19) 0.59660(15) 0.36878(16) 0.0191(5) Uani 1 1 d . . . . .
H40 H 0.202616 0.546151 0.329652 0.023 Uiso 1 1 calc R U . . .
C41 C 0.27191(19) 0.64645(15) 0.45862(16) 0.0200(5) Uani 1 1 d . . . . .
C42 C 0.36046(19) 0.71898(15) 0.51878(16) 0.0214(5) Uani 1 1 d . . . . .
H42 H 0.367002 0.752323 0.580212 0.026 Uiso 1 1 calc R U . . .
C43 C 0.43930(19) 0.74174(15) 0.48723(15) 0.0202(5) Uani 1 1 d . . . . .
C44 C 0.42874(19) 0.69229(15) 0.39681(16) 0.0215(5) Uani 1 1 d . . . . .
H44 H 0.483678 0.709670 0.376853 0.026 Uiso 1 1 calc R U . . .
C45 C 0.1854(2) 0.62197(16) 0.49108(17) 0.0250(6) Uani 1 1 d . . . . .
C46 C 0.5358(2) 0.81976(17) 0.54865(17) 0.0284(6) Uani 1 1 d . . . . .
C47 C 0.43436(19) 0.50748(15) 0.24093(15) 0.0194(5) Uani 1 1 d . . . . .
C48 C 0.54441(19) 0.54796(15) 0.26318(15) 0.0213(5) Uani 1 1 d . . . . .
H48 H 0.562793 0.604662 0.265803 0.026 Uiso 1 1 calc R U . . .
C49 C 0.6276(2) 0.50827(16) 0.28155(16) 0.0239(5) Uani 1 1 d . . . . .
C50 C 0.6037(2) 0.42427(16) 0.27634(16) 0.0250(6) Uani 1 1 d . . . . .
H50 H 0.660050 0.396650 0.288440 0.030 Uiso 1 1 calc R U . . .
C51 C 0.4958(2) 0.38209(16) 0.25304(16) 0.0240(6) Uani 1 1 d . . . . .
C52 C 0.4136(2) 0.42379(15) 0.23699(16) 0.0220(5) Uani 1 1 d . . . . .
H52 H 0.340561 0.393865 0.222783 0.026 Uiso 1 1 calc R U . . .
C53 C 0.7428(2) 0.55877(18) 0.31011(19) 0.0320(6) Uani 1 1 d . . . . .
C54 C 0.4651(2) 0.29161(17) 0.24542(18) 0.0302(6) Uani 1 1 d . . . . .
C55 C 0.36380(18) 0.62663(15) 0.18737(16) 0.0187(5) Uani 1 1 d . . . . .
C56 C 0.40293(19) 0.60051(15) 0.11464(15) 0.0203(5) Uani 1 1 d . . . . .
H56 H 0.422429 0.545468 0.093933 0.024 Uiso 1 1 calc R U . . .
C57 C 0.41400(19) 0.65245(15) 0.07215(15) 0.0205(5) Uani 1 1 d . . . . .
C58 C 0.38549(19) 0.73313(16) 0.09968(16) 0.0215(5) Uani 1 1 d . . . . .
H58 H 0.393326 0.768810 0.070957 0.026 Uiso 1 1 calc R U . . .
C59 C 0.34545(19) 0.76000(15) 0.16998(16) 0.0205(5) Uani 1 1 d . . . . .
C60 C 0.33498(18) 0.70784(15) 0.21244(15) 0.0192(5) Uani 1 1 d . . . . .
H60 H 0.307097 0.728186 0.260468 0.023 Uiso 1 1 calc R U . . .
C61 C 0.4562(2) 0.62063(17) -0.00448(18) 0.0290(6) Uani 1 1 d . . . . .
C62 C 0.3095(2) 0.84451(17) 0.19971(17) 0.0263(6) Uani 1 1 d . . . . .
C63 C 0.22054(19) 0.49127(15) 0.15709(16) 0.0196(5) Uani 1 1 d . . . . .
C64 C 0.21250(19) 0.41279(15) 0.08063(16) 0.0206(5) Uani 1 1 d . . . . .
H64 H 0.277023 0.394792 0.075884 0.025 Uiso 1 1 calc R U . . .
C65 C 0.11358(19) 0.36032(15) 0.01145(16) 0.0209(5) Uani 1 1 d . . . . .
C66 C 0.01720(19) 0.38405(15) 0.01489(16) 0.0213(5) Uani 1 1 d . . . . .
H66 H -0.050179 0.348762 -0.032625 0.026 Uiso 1 1 calc R U . . .
C67 C 0.02226(19) 0.46109(15) 0.09006(16) 0.0201(5) Uani 1 1 d . . . . .
C68 C 0.12205(19) 0.51342(15) 0.15877(16) 0.0197(5) Uani 1 1 d . . . . .
H68 H 0.123063 0.566271 0.208733 0.024 Uiso 1 1 calc R U . . .
C69 C 0.1113(2) 0.27681(17) -0.06728(17) 0.0288(6) Uani 1 1 d . . . . .
C70 C -0.0809(2) 0.48548(16) 0.09959(17) 0.0240(5) Uani 1 1 d . . . . .
B02V B 0.3389(2) 0.56012(17) 0.22992(18) 0.0183(6) Uani 1 1 d . . . . .
Cl2 Cl 0.5912(3) 0.57034(18) 0.49862(18) 0.0717(9) Uani 0.5 1 d . . P A -1
C71 C 0.5319(6) 0.4809(5) 0.5152(5) 0.0495(17) Uani 0.5 1 d . . P A -1
H71A H 0.546801 0.425016 0.476319 0.059 Uiso 0.5 1 calc R U P A -1
H71B H 0.566589 0.494648 0.578852 0.059 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.3945(2) 0.4653(2) 0.4903(2) 0.0802(10) Uani 0.5 1 d . . P A -1
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'
F F 0.0171 0.0103 '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'
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
N3 P1 C27 98.71(11) . . ?
N3 P1 C31 111.89(11) . . ?
N3 P1 C35 107.61(11) . . ?
C27 P1 C31 112.36(12) . . ?
C27 P1 C35 112.93(11) . . ?
C35 P1 C31 112.47(12) . . ?
C9 O1 C7 116.92(18) . . ?
C13 O2 C15 116.80(18) . . ?
C3 O3 C19 117.34(18) . . ?
N2 N1 C1 117.21(18) . . ?
N2 N1 C20 121.49(19) . . ?
C20 N1 C1 121.28(18) . . ?
N3 N2 N1 112.90(19) . . ?
N2 N3 P1 115.98(16) . . ?
C2 C1 N1 109.36(18) . . ?
C2 C1 C8 109.42(19) . . ?
C2 C1 C14 109.97(19) . . ?
C8 C1 N1 108.41(18) . . ?
C14 C1 N1 110.14(18) . . ?
C14 C1 C8 109.51(19) . . ?
C3 C2 C1 120.3(2) . . ?
C7 C2 C1 120.1(2) . . ?
C7 C2 C3 119.6(2) . . ?
O3 C3 C2 120.7(2) . . ?
C4 C3 O3 118.6(2) . . ?
C4 C3 C2 120.7(2) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(2) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.2(2) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 H6 121.0 . . ?
C7 C6 C5 118.1(2) . . ?
C7 C6 H6 121.0 . . ?
C2 C7 O1 120.5(2) . . ?
C6 C7 O1 118.6(2) . . ?
C6 C7 C2 120.9(2) . . ?
C9 C8 C1 119.8(2) . . ?
C13 C8 C1 120.4(2) . . ?
C13 C8 C9 119.8(2) . . ?
O1 C9 C10 118.6(2) . . ?
C8 C9 O1 120.7(2) . . ?
C8 C9 C10 120.7(2) . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 117.9(2) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.4(2) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.3(2) . . ?
C13 C12 H12 120.9 . . ?
C8 C13 O2 121.0(2) . . ?
C8 C13 C12 120.6(2) . . ?
C12 C13 O2 118.5(2) . . ?
C15 C14 C1 120.7(2) . . ?
C15 C14 C19 119.2(2) . . ?
C19 C14 C1 120.0(2) . . ?
C14 C15 O2 120.9(2) . . ?
C16 C15 O2 117.9(2) . . ?
C16 C15 C14 121.2(2) . . ?
C15 C16 H16 121.0 . . ?
C15 C16 C17 118.1(2) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.1(2) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.3(2) . . ?
C19 C18 H18 120.8 . . ?
O3 C19 C14 120.7(2) . . ?
C18 C19 O3 118.4(2) . . ?
C18 C19 C14 120.9(2) . . ?
N1 C20 H20A 108.8 . . ?
N1 C20 H20B 108.8 . . ?
N1 C20 C21 113.93(19) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C22 C21 C20 123.3(2) . . ?
C26 C21 C20 117.4(2) . . ?
C26 C21 C22 119.3(2) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.0(3) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 P1 112.21(18) . . ?
C28 C27 C29 108.8(2) . . ?
C28 C27 C30 109.3(2) . . ?
C29 C27 P1 109.33(17) . . ?
C29 C27 C30 105.8(2) . . ?
C30 C27 P1 111.13(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P1 111.70(17) . . ?
C32 C31 C33 110.3(2) . . ?
C32 C31 C34 107.9(2) . . ?
C33 C31 P1 109.93(17) . . ?
C34 C31 P1 110.87(17) . . ?
C34 C31 C33 105.9(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P1 109.83(18) . . ?
C36 C35 C37 106.2(2) . . ?
C36 C35 C38 109.0(2) . . ?
C37 C35 P1 109.77(16) . . ?
C37 C35 C38 109.6(2) . . ?
C38 C35 P1 112.26(18) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 115.0(2) . . ?
C40 C39 B02V 125.5(2) . . ?
C44 C39 B02V 119.4(2) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 C39 122.6(2) . . ?
C41 C40 H40 118.7 . . ?
C40 C41 C45 120.1(2) . . ?
C42 C41 C40 120.8(2) . . ?
C42 C41 C45 119.1(2) . . ?
C41 C42 H42 120.8 . . ?
C41 C42 C43 118.4(2) . . ?
C43 C42 H42 120.8 . . ?
C42 C43 C44 120.3(2) . . ?
C42 C43 C46 120.8(2) . . ?
C44 C43 C46 118.9(2) . . ?
C39 C44 H44 118.5 . . ?
C43 C44 C39 122.9(2) . . ?
C43 C44 H44 118.5 . . ?
F4 C45 F5 105.4(2) . . ?
F4 C45 C41 113.4(2) . . ?
F5 C45 C41 112.5(2) . . ?
F6 C45 F4 105.0(2) . . ?
F6 C45 F5 106.3(2) . . ?
F6 C45 C41 113.6(2) . . ?
F1 C46 F2 106.1(2) . . ?
F1 C46 F3 106.4(2) . . ?
F1 C46 C43 113.3(2) . . ?
F2 C46 C43 112.4(2) . . ?
F3 C46 F2 105.9(2) . . ?
F3 C46 C43 112.3(2) . . ?
C48 C47 B02V 121.7(2) . . ?
C52 C47 C48 115.3(2) . . ?
C52 C47 B02V 122.7(2) . . ?
C47 C48 H48 118.7 . . ?
C49 C48 C47 122.6(2) . . ?
C49 C48 H48 118.7 . . ?
C48 C49 C50 120.5(2) . . ?
C48 C49 C53 118.8(2) . . ?
C50 C49 C53 120.7(2) . . ?
C49 C50 H50 120.9 . . ?
C51 C50 C49 118.2(2) . . ?
C51 C50 H50 120.9 . . ?
C50 C51 C52 120.6(2) . . ?
C50 C51 C54 120.7(2) . . ?
C52 C51 C54 118.7(2) . . ?
C47 C52 C51 122.8(2) . . ?
C47 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
F7 C53 C49 111.9(2) . . ?
F8 C53 F7 105.0(2) . . ?
F8 C53 F9 106.2(2) . . ?
F8 C53 C49 113.2(2) . . ?
F9 C53 F7 106.5(2) . . ?
F9 C53 C49 113.3(2) . . ?
F10 C54 F12 105.0(2) . . ?
F10 C54 C51 113.3(2) . . ?
F11 C54 F10 106.1(2) . . ?
F11 C54 F12 105.5(2) . . ?
F11 C54 C51 113.4(2) . . ?
F12 C54 C51 112.8(2) . . ?
C56 C55 B02V 121.9(2) . . ?
C60 C55 C56 115.0(2) . . ?
C60 C55 B02V 122.6(2) . . ?
C55 C56 H56 118.8 . . ?
C57 C56 C55 122.4(2) . . ?
C57 C56 H56 118.8 . . ?
C56 C57 C61 119.5(2) . . ?
C58 C57 C56 120.8(2) . . ?
C58 C57 C61 119.7(2) . . ?
C57 C58 H58 120.9 . . ?
C59 C58 C57 118.2(2) . . ?
C59 C58 H58 120.9 . . ?
C58 C59 C60 120.7(2) . . ?
C58 C59 C62 120.3(2) . . ?
C60 C59 C62 119.0(2) . . ?
C55 C60 H60 118.6 . . ?
C59 C60 C55 122.8(2) . . ?
C59 C60 H60 118.6 . . ?
F16 C61 C57 112.9(2) . . ?
F17 C61 F16 106.3(2) . . ?
F17 C61 F18 105.6(2) . . ?
F17 C61 C57 112.8(2) . . ?
F18 C61 F16 106.1(2) . . ?
F18 C61 C57 112.6(2) . . ?
F13 C62 C59 111.7(2) . . ?
F14 C62 F13 104.8(2) . . ?
F14 C62 C59 113.6(2) . . ?
F15 C62 F13 105.7(2) . . ?
F15 C62 F14 106.8(2) . . ?
F15 C62 C59 113.5(2) . . ?
C64 C63 B02V 121.7(2) . . ?
C68 C63 C64 115.2(2) . . ?
C68 C63 B02V 122.3(2) . . ?
C63 C64 H64 118.7 . . ?
C65 C64 C63 122.5(2) . . ?
C65 C64 H64 118.7 . . ?
C64 C65 C69 119.4(2) . . ?
C66 C65 C64 120.9(2) . . ?
C66 C65 C69 119.6(2) . . ?
C65 C66 H66 121.0 . . ?
C65 C66 C67 117.9(2) . . ?
C67 C66 H66 121.0 . . ?
C66 C67 C68 120.6(2) . . ?
C66 C67 C70 119.6(2) . . ?
C68 C67 C70 119.8(2) . . ?
C63 C68 H68 118.6 . . ?
C67 C68 C63 122.8(2) . . ?
C67 C68 H68 118.6 . . ?
F22 C69 F23 105.9(2) . . ?
F22 C69 C65 113.3(2) . . ?
F23 C69 C65 112.0(2) . . ?
F24 C69 F22 106.5(2) . . ?
F24 C69 F23 105.3(2) . . ?
F24 C69 C65 113.2(2) . . ?
F19 C70 F20 106.4(2) . . ?
F19 C70 C67 112.7(2) . . ?
F20 C70 C67 112.0(2) . . ?
F21 C70 F19 106.61(19) . . ?
F21 C70 F20 106.1(2) . . ?
F21 C70 C67 112.5(2) . . ?
C47 B02V C39 103.98(18) . . ?
C55 B02V C39 110.77(18) . . ?
C55 B02V C47 112.36(19) . . ?
C63 B02V C39 114.7(2) . . ?
C63 B02V C47 112.22(19) . . ?
C63 B02V C55 103.13(18) . . ?
Cl2 C71 H71A 109.2 . . ?
Cl2 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
Cl1 C71 Cl2 112.0(3) . . ?
Cl1 C71 H71A 109.2 . . ?
Cl1 C71 H71B 109.2 . . ?
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
P1 N3 1.680(2) . ?
P1 C27 1.872(3) . ?
P1 C31 1.886(3) . ?
P1 C35 1.876(3) . ?
O1 C7 1.398(3) . ?
O1 C9 1.389(3) . ?
O2 C13 1.389(3) . ?
O2 C15 1.398(3) . ?
O3 C3 1.386(3) . ?
O3 C19 1.388(3) . ?
N1 N2 1.310(3) . ?
N1 C1 1.524(3) . ?
N1 C20 1.467(3) . ?
N2 N3 1.299(3) . ?
C1 C2 1.482(3) . ?
C1 C8 1.498(3) . ?
C1 C14 1.488(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.388(3) . ?
C3 C4 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(3) . ?
C8 C9 1.389(3) . ?
C8 C13 1.388(3) . ?
C9 C10 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C14 C15 1.386(3) . ?
C14 C19 1.395(3) . ?
C15 C16 1.382(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.398(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.521(3) . ?
C21 C22 1.392(3) . ?
C21 C26 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.536(3) . ?
C27 C29 1.546(4) . ?
C27 C30 1.547(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.541(3) . ?
C31 C33 1.545(3) . ?
C31 C34 1.542(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.538(4) . ?
C35 C37 1.544(3) . ?
C35 C38 1.544(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
F1 C46 1.341(3) . ?
F2 C46 1.343(3) . ?
F3 C46 1.342(3) . ?
F4 C45 1.342(3) . ?
F5 C45 1.343(3) . ?
F6 C45 1.341(3) . ?
F7 C53 1.342(3) . ?
F8 C53 1.329(3) . ?
F9 C53 1.334(3) . ?
F10 C54 1.334(3) . ?
F11 C54 1.332(3) . ?
F12 C54 1.339(3) . ?
F13 C62 1.342(3) . ?
F14 C62 1.332(3) . ?
F15 C62 1.330(3) . ?
F16 C61 1.340(3) . ?
F17 C61 1.337(3) . ?
F18 C61 1.339(3) . ?
F19 C70 1.342(3) . ?
F20 C70 1.346(3) . ?
F21 C70 1.337(3) . ?
F22 C69 1.327(3) . ?
F23 C69 1.340(3) . ?
F24 C69 1.322(3) . ?
C39 C40 1.401(3) . ?
C39 C44 1.404(3) . ?
C39 B02V 1.651(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(3) . ?
C41 C42 1.384(3) . ?
C41 C45 1.491(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(3) . ?
C43 C44 1.396(3) . ?
C43 C46 1.491(3) . ?
C44 H44 0.9500 . ?
C47 C48 1.405(3) . ?
C47 C52 1.394(3) . ?
C47 B02V 1.648(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.392(3) . ?
C49 C50 1.393(3) . ?
C49 C53 1.493(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(4) . ?
C51 C52 1.396(3) . ?
C51 C54 1.492(3) . ?
C52 H52 0.9500 . ?
C55 C56 1.411(3) . ?
C55 C60 1.402(3) . ?
C55 B02V 1.643(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.392(3) . ?
C57 C58 1.391(3) . ?
C57 C61 1.496(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.383(3) . ?
C59 C60 1.393(3) . ?
C59 C62 1.498(3) . ?
C60 H60 0.9500 . ?
C63 C64 1.404(3) . ?
C63 C68 1.399(3) . ?
C63 B02V 1.641(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.393(3) . ?
C65 C66 1.387(3) . ?
C65 C69 1.496(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.391(3) . ?
C67 C68 1.397(3) . ?
C67 C70 1.499(3) . ?
C68 H68 0.9500 . ?
Cl2 C71 1.800(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 Cl1 1.707(8) . ?
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
O1 C9 C10 C11 179.6(2) . . . . ?
O2 C15 C16 C17 -176.2(2) . . . . ?
O3 C3 C4 C5 179.9(2) . . . . ?
N1 N2 N3 P1 -179.44(14) . . . . ?
N1 C1 C2 C3 -91.3(2) . . . . ?
N1 C1 C2 C7 86.5(2) . . . . ?
N1 C1 C8 C9 -88.7(2) . . . . ?
N1 C1 C8 C13 91.6(2) . . . . ?
N1 C1 C14 C15 -91.7(2) . . . . ?
N1 C1 C14 C19 92.5(2) . . . . ?
N1 C20 C21 C22 -6.2(3) . . . . ?
N1 C20 C21 C26 174.4(2) . . . . ?
N2 N1 C1 C2 14.8(3) . . . . ?
N2 N1 C1 C8 134.1(2) . . . . ?
N2 N1 C1 C14 -106.1(2) . . . . ?
N2 N1 C20 C21 -77.5(3) . . . . ?
N3 P1 C27 C28 -164.00(18) . . . . ?
N3 P1 C27 C29 75.14(19) . . . . ?
N3 P1 C27 C30 -41.34(19) . . . . ?
N3 P1 C31 C32 -156.44(17) . . . . ?
N3 P1 C31 C33 -33.6(2) . . . . ?
N3 P1 C31 C34 83.13(19) . . . . ?
N3 P1 C35 C36 65.8(2) . . . . ?
N3 P1 C35 C37 -50.6(2) . . . . ?
N3 P1 C35 C38 -172.74(17) . . . . ?
C1 N1 N2 N3 179.79(17) . . . . ?
C1 N1 C20 C21 104.2(2) . . . . ?
C1 C2 C3 O3 -6.3(3) . . . . ?
C1 C2 C3 C4 172.8(2) . . . . ?
C1 C2 C7 O1 7.1(3) . . . . ?
C1 C2 C7 C6 -171.1(2) . . . . ?
C1 C8 C9 O1 -3.7(3) . . . . ?
C1 C8 C9 C10 175.8(2) . . . . ?
C1 C8 C13 O2 5.0(3) . . . . ?
C1 C8 C13 C12 -174.3(2) . . . . ?
C1 C14 C15 O2 -2.9(3) . . . . ?
C1 C14 C15 C16 178.5(2) . . . . ?
C1 C14 C19 O3 3.1(3) . . . . ?
C1 C14 C19 C18 -179.1(2) . . . . ?
C2 C1 C8 C9 30.4(3) . . . . ?
C2 C1 C8 C13 -149.2(2) . . . . ?
C2 C1 C14 C15 147.7(2) . . . . ?
C2 C1 C14 C19 -28.1(3) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 O3 C19 C14 23.2(3) . . . . ?
C3 O3 C19 C18 -154.7(2) . . . . ?
C3 C2 C7 O1 -175.1(2) . . . . ?
C3 C2 C7 C6 6.7(3) . . . . ?
C3 C4 C5 C6 1.9(4) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C5 C6 C7 O1 177.7(2) . . . . ?
C5 C6 C7 C2 -4.0(3) . . . . ?
C7 O1 C9 C8 -24.3(3) . . . . ?
C7 O1 C9 C10 156.1(2) . . . . ?
C7 C2 C3 O3 175.9(2) . . . . ?
C7 C2 C3 C4 -5.0(3) . . . . ?
C8 C1 C2 C3 150.1(2) . . . . ?
C8 C1 C2 C7 -32.1(3) . . . . ?
C8 C1 C14 C15 27.5(3) . . . . ?
C8 C1 C14 C19 -148.4(2) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 O1 C7 C2 22.7(3) . . . . ?
C9 O1 C7 C6 -159.0(2) . . . . ?
C9 C8 C13 O2 -174.6(2) . . . . ?
C9 C8 C13 C12 6.1(3) . . . . ?
C9 C10 C11 C12 2.9(4) . . . . ?
C10 C11 C12 C13 -1.4(4) . . . . ?
C11 C12 C13 O2 177.5(2) . . . . ?
C11 C12 C13 C8 -3.2(3) . . . . ?
C13 O2 C15 C14 -23.5(3) . . . . ?
C13 O2 C15 C16 155.2(2) . . . . ?
C13 C8 C9 O1 175.9(2) . . . . ?
C13 C8 C9 C10 -4.5(3) . . . . ?
C14 C1 C2 C3 29.8(3) . . . . ?
C14 C1 C2 C7 -152.4(2) . . . . ?
C14 C1 C8 C9 151.1(2) . . . . ?
C14 C1 C8 C13 -28.6(3) . . . . ?
C14 C15 C16 C17 2.5(3) . . . . ?
C15 O2 C13 C8 22.3(3) . . . . ?
C15 O2 C13 C12 -158.4(2) . . . . ?
C15 C14 C19 O3 -172.8(2) . . . . ?
C15 C14 C19 C18 5.0(3) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C16 C17 C18 C19 -1.9(4) . . . . ?
C17 C18 C19 O3 176.5(2) . . . . ?
C17 C18 C19 C14 -1.3(3) . . . . ?
C19 O3 C3 C2 -21.6(3) . . . . ?
C19 O3 C3 C4 159.3(2) . . . . ?
C19 C14 C15 O2 173.0(2) . . . . ?
C19 C14 C15 C16 -5.6(3) . . . . ?
C20 N1 N2 N3 1.4(3) . . . . ?
C20 N1 C1 C2 -166.78(19) . . . . ?
C20 N1 C1 C8 -47.5(3) . . . . ?
C20 N1 C1 C14 72.3(2) . . . . ?
C20 C21 C22 C23 -178.7(2) . . . . ?
C20 C21 C26 C25 179.0(2) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C22 C21 C26 C25 -0.3(4) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C21 -0.1(4) . . . . ?
C26 C21 C22 C23 0.6(4) . . . . ?
C27 P1 N3 N2 -162.32(16) . . . . ?
C27 P1 C31 C32 -46.5(2) . . . . ?
C27 P1 C31 C33 76.35(19) . . . . ?
C27 P1 C31 C34 -166.88(17) . . . . ?
C27 P1 C35 C36 -42.0(2) . . . . ?
C27 P1 C35 C37 -158.46(18) . . . . ?
C27 P1 C35 C38 79.4(2) . . . . ?
C31 P1 N3 N2 -43.87(19) . . . . ?
C31 P1 C27 C28 77.9(2) . . . . ?
C31 P1 C27 C29 -42.9(2) . . . . ?
C31 P1 C27 C30 -159.43(17) . . . . ?
C31 P1 C35 C36 -170.48(17) . . . . ?
C31 P1 C35 C37 73.1(2) . . . . ?
C31 P1 C35 C38 -49.1(2) . . . . ?
C35 P1 N3 N2 80.16(18) . . . . ?
C35 P1 C27 C28 -50.6(2) . . . . ?
C35 P1 C27 C29 -171.46(17) . . . . ?
C35 P1 C27 C30 72.1(2) . . . . ?
C35 P1 C31 C32 82.3(2) . . . . ?
C35 P1 C31 C33 -154.90(17) . . . . ?
C35 P1 C31 C34 -38.1(2) . . . . ?
C39 C40 C41 C42 -1.9(4) . . . . ?
C39 C40 C41 C45 178.2(2) . . . . ?
C40 C39 C44 C43 -0.2(3) . . . . ?
C40 C39 B02V C47 -104.5(2) . . . . ?
C40 C39 B02V C55 134.6(2) . . . . ?
C40 C39 B02V C63 18.4(3) . . . . ?
C40 C41 C42 C43 1.1(3) . . . . ?
C40 C41 C45 F4 -35.0(3) . . . . ?
C40 C41 C45 F5 -154.5(2) . . . . ?
C40 C41 C45 F6 84.8(3) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
C41 C42 C43 C46 179.3(2) . . . . ?
C42 C41 C45 F4 145.1(2) . . . . ?
C42 C41 C45 F5 25.6(3) . . . . ?
C42 C41 C45 F6 -95.2(3) . . . . ?
C42 C43 C44 C39 -0.5(4) . . . . ?
C42 C43 C46 F1 -1.0(3) . . . . ?
C42 C43 C46 F2 -121.2(2) . . . . ?
C42 C43 C46 F3 119.5(3) . . . . ?
C44 C39 C40 C41 1.3(3) . . . . ?
C44 C39 B02V C47 71.3(3) . . . . ?
C44 C39 B02V C55 -49.6(3) . . . . ?
C44 C39 B02V C63 -165.8(2) . . . . ?
C44 C43 C46 F1 178.3(2) . . . . ?
C44 C43 C46 F2 58.1(3) . . . . ?
C44 C43 C46 F3 -61.2(3) . . . . ?
C45 C41 C42 C43 -179.0(2) . . . . ?
C46 C43 C44 C39 -179.8(2) . . . . ?
C47 C48 C49 C50 1.5(4) . . . . ?
C47 C48 C49 C53 -176.3(2) . . . . ?
C48 C47 C52 C51 -0.6(3) . . . . ?
C48 C47 B02V C39 -85.3(3) . . . . ?
C48 C47 B02V C55 34.5(3) . . . . ?
C48 C47 B02V C63 150.2(2) . . . . ?
C48 C49 C50 C51 -0.4(4) . . . . ?
C48 C49 C53 F7 67.0(3) . . . . ?
C48 C49 C53 F8 -51.4(3) . . . . ?
C48 C49 C53 F9 -172.5(2) . . . . ?
C49 C50 C51 C52 -1.2(4) . . . . ?
C49 C50 C51 C54 179.4(2) . . . . ?
C50 C49 C53 F7 -110.8(3) . . . . ?
C50 C49 C53 F8 130.8(3) . . . . ?
C50 C49 C53 F9 9.7(4) . . . . ?
C50 C51 C52 C47 1.7(4) . . . . ?
C50 C51 C54 F10 116.2(3) . . . . ?
C50 C51 C54 F11 -4.9(4) . . . . ?
C50 C51 C54 F12 -124.7(3) . . . . ?
C52 C47 C48 C49 -1.0(3) . . . . ?
C52 C47 B02V C39 88.8(3) . . . . ?
C52 C47 B02V C55 -151.4(2) . . . . ?
C52 C47 B02V C63 -35.7(3) . . . . ?
C52 C51 C54 F10 -63.3(3) . . . . ?
C52 C51 C54 F11 175.6(2) . . . . ?
C52 C51 C54 F12 55.8(3) . . . . ?
C53 C49 C50 C51 177.4(2) . . . . ?
C54 C51 C52 C47 -178.8(2) . . . . ?
C55 C56 C57 C58 -0.6(4) . . . . ?
C55 C56 C57 C61 179.9(2) . . . . ?
C56 C55 C60 C59 -0.9(3) . . . . ?
C56 C55 B02V C39 158.3(2) . . . . ?
C56 C55 B02V C47 42.4(3) . . . . ?
C56 C55 B02V C63 -78.6(3) . . . . ?
C56 C57 C58 C59 -0.3(3) . . . . ?
C56 C57 C61 F16 160.5(2) . . . . ?
C56 C57 C61 F17 40.1(3) . . . . ?
C56 C57 C61 F18 -79.4(3) . . . . ?
C57 C58 C59 C60 0.6(3) . . . . ?
C57 C58 C59 C62 -177.6(2) . . . . ?
C58 C57 C61 F16 -19.0(3) . . . . ?
C58 C57 C61 F17 -139.5(2) . . . . ?
C58 C57 C61 F18 101.1(3) . . . . ?
C58 C59 C60 C55 0.1(4) . . . . ?
C58 C59 C62 F13 108.2(3) . . . . ?
C58 C59 C62 F14 -133.5(2) . . . . ?
C58 C59 C62 F15 -11.2(3) . . . . ?
C60 C55 C56 C57 1.2(3) . . . . ?
C60 C55 B02V C39 -30.1(3) . . . . ?
C60 C55 B02V C47 -145.9(2) . . . . ?
C60 C55 B02V C63 93.1(2) . . . . ?
C60 C59 C62 F13 -70.0(3) . . . . ?
C60 C59 C62 F14 48.3(3) . . . . ?
C60 C59 C62 F15 170.6(2) . . . . ?
C61 C57 C58 C59 179.2(2) . . . . ?
C62 C59 C60 C55 178.2(2) . . . . ?
C63 C64 C65 C66 0.4(4) . . . . ?
C63 C64 C65 C69 -179.1(2) . . . . ?
C64 C63 C68 C67 0.7(3) . . . . ?
C64 C63 B02V C39 -151.9(2) . . . . ?
C64 C63 B02V C47 -33.5(3) . . . . ?
C64 C63 B02V C55 87.6(2) . . . . ?
C64 C65 C66 C67 -0.9(3) . . . . ?
C64 C65 C69 F22 -158.7(2) . . . . ?
C64 C65 C69 F23 81.6(3) . . . . ?
C64 C65 C69 F24 -37.3(3) . . . . ?
C65 C66 C67 C68 1.2(3) . . . . ?
C65 C66 C67 C70 -175.6(2) . . . . ?
C66 C65 C69 F22 21.8(3) . . . . ?
C66 C65 C69 F23 -98.0(3) . . . . ?
C66 C65 C69 F24 143.2(2) . . . . ?
C66 C67 C68 C63 -1.2(3) . . . . ?
C66 C67 C70 F19 -152.3(2) . . . . ?
C66 C67 C70 F20 87.7(3) . . . . ?
C66 C67 C70 F21 -31.7(3) . . . . ?
C68 C63 C64 C65 -0.3(3) . . . . ?
C68 C63 B02V C39 38.7(3) . . . . ?
C68 C63 B02V C47 157.0(2) . . . . ?
C68 C63 B02V C55 -81.8(3) . . . . ?
C68 C67 C70 F19 30.9(3) . . . . ?
C68 C67 C70 F20 -89.1(3) . . . . ?
C68 C67 C70 F21 151.4(2) . . . . ?
C69 C65 C66 C67 178.7(2) . . . . ?
C70 C67 C68 C63 175.6(2) . . . . ?
B02V C39 C40 C41 177.3(2) . . . . ?
B02V C39 C44 C43 -176.4(2) . . . . ?
B02V C47 C48 C49 173.5(2) . . . . ?
B02V C47 C52 C51 -175.0(2) . . . . ?
B02V C55 C56 C57 173.4(2) . . . . ?
B02V C55 C60 C59 -173.1(2) . . . . ?
B02V C63 C64 C65 -170.4(2) . . . . ?
B02V C63 C68 C67 170.7(2) . . . . ?
