#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:38:13 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284180 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131579.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_7131579
loop_
_publ_author_name
'Hussain, Zahid'
'Luo, Yong-An'
'Wu, Yile'
'Qu, Zheng-Wang'
'Grimme, Stefan'
'Stephan, Douglas W.'
_publ_section_title
;
 Reactivity of frustrated Lewis pairs with BOC protected
 diazocarboxylates: FLP capture of diazene.
;
_journal_issue                   41
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6191
_journal_page_last               6194
_journal_paper_doi               10.1039/d3cc01571h
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'B2 C38 F30 N2 O4, 2(C23 H18 N), 1.5(C6 H14)'
_chemical_formula_sum            'C93 H57 B2 F30 N4 O4'
_chemical_formula_weight         1886.04
_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             2022-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-30 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                77.149(2)
_cell_angle_beta                 78.570(3)
_cell_angle_gamma                72.546(3)
_cell_formula_units_Z            1
_cell_length_a                   12.0364(6)
_cell_length_b                   12.5026(5)
_cell_length_c                   15.3806(6)
_cell_measurement_reflns_used    5620
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      62.28
_cell_measurement_theta_min      2.98
_cell_volume                     2131.08(16)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1090
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44396
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.057
_diffrn_reflns_theta_max         67.057
_diffrn_reflns_theta_min         2.977
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1242 before and 0.0843 after correction.
The Ratio of minimum to maximum transmission is 0.8705.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             955
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         7541
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1446P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4565
_reflns_number_total             7541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01571h2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7131578--7131581.cif.'
_cod_original_cell_volume        2131.08(17)
_cod_database_code               7131579
_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.
;
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.842
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C43, C45, C46, C44, C47, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Others
 Fixed Sof: C45(0.75) H45A(0.75) H45B(0.75) C43(0.75) H43A(0.75) H43B(0.75)
 H43C(0.75) C46(0.75) H46A(0.75) H46B(0.75) C44(0.75) H44A(0.75) H44B(0.75)
 C48(0.75) H48A(0.75) H48B(0.75) H48C(0.75) C47(0.75) H47A(0.75) H47B(0.75)
4.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C46(H46A,H46B), C44(H44A,H44B), C47(H47A,H47B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C21(H21), C23(H23), C38(H38), C42(H42), C40(H40), C36(H36), C39(H39),
 C34(H34), C41(H41), C30(H30), C35(H35), C32(H32), C26(H26), C28(H28), C27(H27),
  C29(H29), C33(H33)
4.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C48(H48A,H48B,H48C)
;
_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
F10 F 0.8352(2) 0.75941(19) 0.41028(14) 0.0753(6) Uani 1 1 d . . . . .
F1 F 0.54228(19) 0.62990(18) 0.39009(16) 0.0738(6) Uani 1 1 d . . . . .
F11 F 0.9933(2) 0.7002(2) 0.22413(15) 0.0775(6) Uani 1 1 d . . . . .
F15 F 0.7291(2) 0.5417(2) 0.13616(15) 0.0814(7) Uani 1 1 d . . . . .
F6 F 0.5959(2) 0.73771(19) 0.20883(16) 0.0795(6) Uani 1 1 d . . . . .
O2 O 0.8978(2) 0.5588(2) 0.34976(16) 0.0637(6) Uani 1 1 d . . . . .
F5 F 0.8793(2) 0.3726(2) 0.26582(17) 0.0886(7) Uani 1 1 d . . . . .
O1 O 0.7972(2) 0.5232(2) 0.48801(17) 0.0650(6) Uani 1 1 d . . . . .
F2 F 0.4310(2) 0.4699(2) 0.42980(19) 0.0903(7) Uani 1 1 d . . . . .
F7 F 0.4757(2) 0.9533(2) 0.2131(2) 0.0957(8) Uani 1 1 d . . . . .
F12 F 1.0938(2) 0.7327(3) 0.05470(17) 0.0957(8) Uani 1 1 d . . . . .
F9 F 0.7147(3) 0.9742(2) 0.41317(18) 0.1003(9) Uani 1 1 d . . . . .
F14 F 0.8298(3) 0.5756(3) -0.03089(16) 0.1053(9) Uani 1 1 d . . . . .
F8 F 0.5325(3) 1.0747(2) 0.3169(2) 0.1099(10) Uani 1 1 d . . . . .
F4 F 0.7664(3) 0.2112(2) 0.3109(2) 0.1086(10) Uani 1 1 d . . . . .
N2 N 0.7695(3) 0.4392(2) 0.68146(18) 0.0582(7) Uani 1 1 d . . . . .
H2 H 0.799963 0.460696 0.625662 0.070 Uiso 1 1 calc R U . . .
F13 F 1.0148(3) 0.6706(3) -0.07618(16) 0.1069(9) Uani 1 1 d . . . . .
F3 F 0.5409(3) 0.2570(2) 0.3958(2) 0.1094(10) Uani 1 1 d . . . . .
C37 C 0.7790(3) 0.2642(3) 0.6331(2) 0.0583(8) Uani 1 1 d . . . . .
C20 C 0.7439(3) 0.3379(3) 0.7033(2) 0.0576(8) Uani 1 1 d . . . . .
C21 C 0.6918(3) 0.3053(3) 0.7891(2) 0.0603(8) Uani 1 1 d . . . . .
H21 H 0.670197 0.235613 0.804207 0.072 Uiso 1 1 calc R U . . .
N1 N 1.0005(3) 0.4932(4) 0.4643(2) 0.0816(10) Uani 1 1 d . . . . .
C24 C 0.7505(3) 0.5098(3) 0.7418(2) 0.0605(8) Uani 1 1 d . . . . .
C22 C 0.6700(3) 0.3741(3) 0.8548(2) 0.0596(8) Uani 1 1 d . . . . .
C31 C 0.6130(3) 0.3410(3) 0.9481(2) 0.0612(8) Uani 1 1 d . . . . .
C1 C 0.8848(3) 0.5273(3) 0.4353(2) 0.0604(8) Uani 1 1 d . . . . .
C23 C 0.7028(3) 0.4754(3) 0.8289(2) 0.0614(8) Uani 1 1 d . . . . .
H23 H 0.691862 0.522224 0.872417 0.074 Uiso 1 1 calc R U . . .
C3 C 0.9504(4) 0.6652(3) 0.1639(3) 0.0686(9) Uani 1 1 d . . . . .
C8 C 0.7212(3) 0.7349(3) 0.3097(2) 0.0602(8) Uani 1 1 d . . . . .
C9 C 0.7456(4) 0.8018(3) 0.3597(2) 0.0644(9) Uani 1 1 d . . . . .
C2 C 0.8579(3) 0.6156(3) 0.1912(2) 0.0661(9) Uani 1 1 d . . . . .
C25 C 0.7771(3) 0.6210(3) 0.7113(2) 0.0622(9) Uani 1 1 d . . . . .
C19 C 0.6032(3) 0.5292(3) 0.3661(2) 0.0637(9) Uani 1 1 d . . . . .
C38 C 0.7037(4) 0.2057(3) 0.6218(3) 0.0665(9) Uani 1 1 d . . . . .
H38 H 0.629132 0.212537 0.658141 0.080 Uiso 1 1 calc R U . . .
C13 C 0.6289(3) 0.7932(3) 0.2611(3) 0.0649(9) Uani 1 1 d . . . . .
C42 C 0.8877(4) 0.2526(3) 0.5812(3) 0.0700(10) Uani 1 1 d . . . . .
H42 H 0.939825 0.292472 0.589071 0.084 Uiso 1 1 calc R U . . .
C14 C 0.7173(3) 0.5117(3) 0.3238(2) 0.0600(8) Uani 1 1 d . . . . .
C40 C 0.8455(5) 0.1250(3) 0.5048(3) 0.0802(12) Uani 1 1 d . . . . .
H40 H 0.868114 0.077586 0.460398 0.096 Uiso 1 1 calc R U . . .
C7 C 0.8205(4) 0.5885(3) 0.1205(3) 0.0701(10) Uani 1 1 d . . . . .
C36 C 0.6412(4) 0.3733(4) 1.0205(2) 0.0697(10) Uani 1 1 d . . . . .
H36 H 0.695694 0.417824 1.009661 0.084 Uiso 1 1 calc R U . . .
C39 C 0.7384(4) 0.1362(3) 0.5562(3) 0.0766(11) Uani 1 1 d . . . . .
H39 H 0.686608 0.096480 0.547504 0.092 Uiso 1 1 calc R U . . .
C10 C 0.6847(4) 0.9142(3) 0.3626(3) 0.0755(11) Uani 1 1 d . . . . .
C12 C 0.5664(4) 0.9037(4) 0.2623(3) 0.0746(10) Uani 1 1 d . . . . .
C18 C 0.5419(4) 0.4457(4) 0.3894(3) 0.0737(10) Uani 1 1 d . . . . .
C34 C 0.5114(4) 0.2785(4) 1.1227(3) 0.0822(12) Uani 1 1 d . . . . .
H34 H 0.478325 0.254826 1.182793 0.099 Uiso 1 1 calc R U . . .
C41 C 0.9207(5) 0.1816(4) 0.5167(3) 0.0834(12) Uani 1 1 d . . . . .
H41 H 0.995896 0.172629 0.481059 0.100 Uiso 1 1 calc R U . . .
C30 C 0.7346(4) 0.6953(3) 0.6373(3) 0.0749(11) Uani 1 1 d . . . . .
H30 H 0.694261 0.672539 0.600462 0.090 Uiso 1 1 calc R U . . .
C15 C 0.7688(4) 0.4002(3) 0.3065(3) 0.0696(10) Uani 1 1 d . . . . .
C4 C 1.0047(4) 0.6831(4) 0.0758(3) 0.0764(11) Uani 1 1 d . . . . .
C11 C 0.5932(4) 0.9660(3) 0.3139(3) 0.0801(12) Uani 1 1 d . . . . .
C35 C 0.5911(4) 0.3416(4) 1.1070(3) 0.0776(11) Uani 1 1 d . . . . .
H35 H 0.611640 0.363245 1.155859 0.093 Uiso 1 1 calc R U . . .
C32 C 0.5321(4) 0.2804(4) 0.9643(3) 0.0742(10) Uani 1 1 d . . . . .
H32 H 0.511661 0.259112 0.915289 0.089 Uiso 1 1 calc R U . . .
C26 C 0.8404(4) 0.6543(4) 0.7620(3) 0.0772(11) Uani 1 1 d . . . . .
H26 H 0.873169 0.602327 0.811468 0.093 Uiso 1 1 calc R U . . .
C16 C 0.7112(5) 0.3158(3) 0.3298(3) 0.0786(12) Uani 1 1 d . . . . .
C17 C 0.5991(5) 0.3386(4) 0.3712(3) 0.0781(12) Uani 1 1 d . . . . .
C6 C 0.8705(5) 0.6066(4) 0.0330(3) 0.0808(12) Uani 1 1 d . . . . .
C28 C 0.8109(4) 0.8369(4) 0.6693(3) 0.0828(12) Uani 1 1 d . . . . .
H28 H 0.820710 0.911693 0.655662 0.099 Uiso 1 1 calc R U . . .
C5 C 0.9641(4) 0.6537(4) 0.0098(3) 0.0819(12) Uani 1 1 d . . . . .
C27 C 0.8558(5) 0.7622(4) 0.7406(3) 0.0878(13) Uani 1 1 d . . . . .
H27 H 0.898236 0.784730 0.776074 0.105 Uiso 1 1 calc R U . . .
C29 C 0.7513(5) 0.8042(4) 0.6170(3) 0.0843(12) Uani 1 1 d . . . . .
H29 H 0.721099 0.856166 0.566487 0.101 Uiso 1 1 calc R U . . .
C33 C 0.4785(4) 0.2488(4) 1.0516(3) 0.0860(12) Uani 1 1 d . . . . .
H33 H 0.420803 0.207928 1.062107 0.103 Uiso 1 1 calc R U . . .
B1 B 0.7941(4) 0.6040(4) 0.2962(3) 0.0593(9) Uani 1 1 d . . . . .
C45 C 0.1429(9) 1.0250(7) -0.1174(7) 0.131(3) Uani 0.75 1 d . U P . .
H45A H 0.068881 1.072428 -0.089020 0.157 Uiso 0.75 1 calc R U P . .
H45B H 0.178762 1.078641 -0.163505 0.157 Uiso 0.75 1 calc R U P . .
C43 C 0.0147(11) 1.0024(7) -0.2366(6) 0.152(4) Uani 0.75 1 d . U P . .
H43A H 0.030898 1.065518 -0.283299 0.227 Uiso 0.75 1 calc R U P . .
H43B H -0.065623 1.025929 -0.205348 0.227 Uiso 0.75 1 calc R U P . .
H43C H 0.022838 0.936736 -0.264535 0.227 Uiso 0.75 1 calc R U P . .
C46 C 0.2158(10) 0.9884(6) -0.0513(6) 0.129(3) Uani 0.75 1 d . U P . .
H46A H 0.289178 0.938404 -0.078037 0.155 Uiso 0.75 1 calc R U P . .
H46B H 0.178371 0.937980 -0.003066 0.155 Uiso 0.75 1 calc R U P . .
C44 C 0.1085(13) 0.9674(9) -0.1641(8) 0.159(4) Uani 0.75 1 d . U P . .
H44A H 0.081759 0.908086 -0.117640 0.190 Uiso 0.75 1 calc R U P . .
H44B H 0.182827 0.926589 -0.197021 0.190 Uiso 0.75 1 calc R U P . .
C48 C 0.2938(12) 1.0237(10) 0.0638(10) 0.165(5) Uani 0.75 1 d . U P . .
H48A H 0.250603 0.972217 0.103659 0.247 Uiso 0.75 1 calc R U P . .
H48B H 0.287137 1.087945 0.092959 0.247 Uiso 0.75 1 calc R U P . .
H48C H 0.376874 0.982531 0.051323 0.247 Uiso 0.75 1 calc R U P . .
C47 C 0.2537(17) 1.0581(9) -0.0047(9) 0.193(6) Uani 0.75 1 d . U P . .
H47A H 0.312825 1.090112 -0.048485 0.232 Uiso 0.75 1 calc R U P . .
H47B H 0.184776 1.123184 0.006304 0.232 Uiso 0.75 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C1 O2 B1 122.7(3) . . ?
C20 N2 H2 118.5 . . ?
C20 N2 C24 123.0(3) . . ?
C24 N2 H2 118.5 . . ?
C38 C37 C20 120.0(3) . . ?
C42 C37 C20 119.8(3) . . ?
C42 C37 C38 120.2(3) . . ?
N2 C20 C37 117.5(3) . . ?
N2 C20 C21 119.2(3) . . ?
C21 C20 C37 123.2(3) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
N1 N1 C1 114.4(4) 2_766 . ?
N2 C24 C23 118.0(3) . . ?
N2 C24 C25 119.4(3) . . ?
C23 C24 C25 122.6(3) . . ?
C21 C22 C31 121.7(3) . . ?
C23 C22 C21 117.2(3) . . ?
C23 C22 C31 121.1(3) . . ?
C36 C31 C22 120.2(3) . . ?
C32 C31 C22 120.9(3) . . ?
C32 C31 C36 118.9(3) . . ?
O2 C1 N1 108.1(3) . . ?
O1 C1 O2 130.1(3) . . ?
O1 C1 N1 121.8(3) . . ?
C24 C23 C22 121.9(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
F11 C3 C2 120.5(3) . . ?
F11 C3 C4 115.5(4) . . ?
C2 C3 C4 124.0(4) . . ?
C9 C8 C13 112.6(3) . . ?
C9 C8 B1 127.9(3) . . ?
C13 C8 B1 119.3(3) . . ?
F10 C9 C8 120.7(3) . . ?
F10 C9 C10 115.0(3) . . ?
C8 C9 C10 124.3(4) . . ?
C3 C2 C7 113.6(4) . . ?
C3 C2 B1 120.7(3) . . ?
C7 C2 B1 125.4(4) . . ?
C30 C25 C24 121.6(4) . . ?
C30 C25 C26 119.3(4) . . ?
C26 C25 C24 118.9(3) . . ?
F1 C19 C14 121.4(3) . . ?
F1 C19 C18 114.6(4) . . ?
C14 C19 C18 124.0(4) . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(4) . . ?
C39 C38 H38 120.4 . . ?
F6 C13 C8 118.8(3) . . ?
F6 C13 C12 116.2(3) . . ?
C12 C13 C8 125.0(3) . . ?
C37 C42 H42 120.3 . . ?
C37 C42 C41 119.4(4) . . ?
C41 C42 H42 120.3 . . ?
C19 C14 C15 113.7(3) . . ?
C19 C14 B1 126.6(3) . . ?
C15 C14 B1 119.7(3) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(4) . . ?
C41 C40 H40 119.9 . . ?
F15 C7 C2 120.6(3) . . ?
F15 C7 C6 115.4(4) . . ?
C6 C7 C2 123.9(4) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.8(4) . . ?
C35 C36 H36 119.6 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(4) . . ?
C40 C39 H39 119.7 . . ?
F9 C10 C9 120.6(4) . . ?
F9 C10 C11 119.4(4) . . ?
C11 C10 C9 120.1(4) . . ?
F7 C12 C11 119.1(4) . . ?
C13 C12 F7 120.8(4) . . ?
C13 C12 C11 120.1(4) . . ?
F2 C18 C19 120.3(4) . . ?
F2 C18 C17 121.1(4) . . ?
C17 C18 C19 118.6(4) . . ?
C35 C34 H34 119.7 . . ?
C35 C34 C33 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C42 C41 H41 119.8 . . ?
C40 C41 C42 120.3(4) . . ?
C40 C41 H41 119.8 . . ?
C25 C30 H30 120.3 . . ?
C25 C30 C29 119.5(4) . . ?
C29 C30 H30 120.3 . . ?
F5 C15 C14 119.4(4) . . ?
F5 C15 C16 117.0(4) . . ?
C16 C15 C14 123.5(4) . . ?
F12 C4 C3 120.3(4) . . ?
F12 C4 C5 120.3(4) . . ?
C5 C4 C3 119.4(4) . . ?
F8 C11 C10 120.7(4) . . ?
F8 C11 C12 121.4(4) . . ?
C12 C11 C10 118.0(4) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 C36 119.7(4) . . ?
C34 C35 H35 120.1 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.3(4) . . ?
C33 C32 H32 119.4 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
F4 C16 C15 120.1(5) . . ?
F4 C16 C17 120.1(4) . . ?
C17 C16 C15 119.8(4) . . ?
F3 C17 C18 118.7(5) . . ?
C16 C17 F3 121.0(4) . . ?
C16 C17 C18 120.3(4) . . ?
F14 C6 C7 119.9(4) . . ?
F14 C6 C5 120.0(4) . . ?
C7 C6 C5 120.1(4) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
F13 C5 C4 120.6(5) . . ?
F13 C5 C6 120.5(4) . . ?
C4 C5 C6 119.0(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 H29 119.8 . . ?
C34 C33 C32 118.6(4) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
O2 B1 C8 111.1(3) . . ?
O2 B1 C2 103.3(3) . . ?
O2 B1 C14 107.3(3) . . ?
C2 B1 C8 105.1(3) . . ?
C14 B1 C8 115.5(3) . . ?
C14 B1 C2 114.0(3) . . ?
H45A C45 H45B 105.7 . . ?
C46 C45 H45A 104.5 . . ?
C46 C45 H45B 104.5 . . ?
C44 C45 H45A 104.5 . . ?
C44 C45 H45B 104.5 . . ?
C44 C45 C46 131.0(9) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C45 C46 H46A 105.4 . . ?
C45 C46 H46B 105.4 . . ?
C45 C46 C47 127.8(9) . . ?
H46A C46 H46B 106.0 . . ?
C47 C46 H46A 105.4 . . ?
C47 C46 H46B 105.4 . . ?
C45 C44 C43 134.1(10) . . ?
C45 C44 H44A 103.7 . . ?
C45 C44 H44B 103.7 . . ?
C43 C44 H44A 103.7 . . ?
C43 C44 H44B 103.7 . . ?
H44A C44 H44B 105.3 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
C46 C47 H47A 106.3 . . ?
C46 C47 H47B 106.3 . . ?
C48 C47 C46 124.0(11) . . ?
C48 C47 H47A 106.3 . . ?
C48 C47 H47B 106.3 . . ?
H47A C47 H47B 106.4 . . ?
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
F10 C9 1.362(5) . ?
F1 C19 1.343(4) . ?
F11 C3 1.349(4) . ?
F15 C7 1.351(5) . ?
F6 C13 1.351(4) . ?
O2 C1 1.279(4) . ?
O2 B1 1.528(5) . ?
F5 C15 1.330(5) . ?
O1 C1 1.203(4) . ?
F2 C18 1.331(5) . ?
F7 C12 1.364(5) . ?
F12 C4 1.346(5) . ?
F9 C10 1.353(4) . ?
F14 C6 1.352(5) . ?
F8 C11 1.343(5) . ?
F4 C16 1.344(5) . ?
N2 H2 0.8800 . ?
N2 C20 1.348(4) . ?
N2 C24 1.361(4) . ?
F13 C5 1.342(5) . ?
F3 C17 1.351(5) . ?
C37 C20 1.492(4) . ?
C37 C38 1.379(5) . ?
C37 C42 1.376(6) . ?
C20 C21 1.374(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.405(5) . ?
N1 N1 1.146(6) 2_766 ?
N1 C1 1.457(5) . ?
C24 C23 1.377(5) . ?
C24 C25 1.474(5) . ?
C22 C31 1.489(5) . ?
C22 C23 1.390(5) . ?
C31 C36 1.396(5) . ?
C31 C32 1.359(6) . ?
C23 H23 0.9500 . ?
C3 C2 1.383(6) . ?
C3 C4 1.384(6) . ?
C8 C9 1.378(5) . ?
C8 C13 1.388(5) . ?
C8 B1 1.647(5) . ?
C9 C10 1.382(6) . ?
C2 C7 1.396(5) . ?
C2 B1 1.640(5) . ?
C25 C30 1.377(6) . ?
C25 C26 1.389(6) . ?
C19 C14 1.373(5) . ?
C19 C18 1.397(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(5) . ?
C13 C12 1.363(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.397(5) . ?
C14 C15 1.408(5) . ?
C14 B1 1.623(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.357(7) . ?
C40 C41 1.364(7) . ?
C7 C6 1.360(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.373(6) . ?
C39 H39 0.9500 . ?
C10 C11 1.370(7) . ?
C12 C11 1.367(6) . ?
C18 C17 1.373(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(7) . ?
C34 C33 1.390(7) . ?
C41 H41 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.393(6) . ?
C15 C16 1.376(6) . ?
C4 C5 1.369(6) . ?
C35 H35 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.395(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(6) . ?
C16 C17 1.348(7) . ?
C6 C5 1.375(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.358(7) . ?
C28 C29 1.371(7) . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C33 H33 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.386(14) . ?
C45 C44 1.315(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.642(17) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.458(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C47 1.184(15) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F10 C9 C10 F9 -0.2(6) . . . . ?
F10 C9 C10 C11 179.6(4) . . . . ?
F1 C19 C14 C15 177.9(3) . . . . ?
F1 C19 C14 B1 -0.6(6) . . . . ?
F1 C19 C18 F2 1.9(5) . . . . ?
F1 C19 C18 C17 -177.1(3) . . . . ?
F11 C3 C2 C7 177.4(4) . . . . ?
F11 C3 C2 B1 3.0(6) . . . . ?
F11 C3 C4 F12 -0.1(6) . . . . ?
F11 C3 C4 C5 -177.8(4) . . . . ?
F15 C7 C6 F14 -1.6(6) . . . . ?
F15 C7 C6 C5 -180.0(4) . . . . ?
F6 C13 C12 F7 0.3(6) . . . . ?
F6 C13 C12 C11 179.5(4) . . . . ?
F5 C15 C16 F4 -0.3(6) . . . . ?
F5 C15 C16 C17 180.0(4) . . . . ?
F2 C18 C17 F3 -0.7(6) . . . . ?
F2 C18 C17 C16 179.6(4) . . . . ?
F7 C12 C11 F8 -0.2(7) . . . . ?
F7 C12 C11 C10 180.0(4) . . . . ?
F12 C4 C5 F13 2.1(7) . . . . ?
F12 C4 C5 C6 -177.9(4) . . . . ?
F9 C10 C11 F8 -0.9(7) . . . . ?
F9 C10 C11 C12 178.9(4) . . . . ?
F14 C6 C5 F13 0.8(7) . . . . ?
F14 C6 C5 C4 -179.2(4) . . . . ?
F4 C16 C17 F3 1.2(6) . . . . ?
F4 C16 C17 C18 -179.1(4) . . . . ?
N2 C20 C21 C22 -2.8(5) . . . . ?
N2 C24 C23 C22 -2.5(6) . . . . ?
N2 C24 C25 C30 51.1(5) . . . . ?
N2 C24 C25 C26 -133.0(4) . . . . ?
C37 C20 C21 C22 174.4(3) . . . . ?
C37 C38 C39 C40 0.8(6) . . . . ?
C37 C42 C41 C40 0.6(7) . . . . ?
C20 N2 C24 C23 -0.1(5) . . . . ?
C20 N2 C24 C25 -177.8(3) . . . . ?
C20 C37 C38 C39 -179.5(3) . . . . ?
C20 C37 C42 C41 178.8(4) . . . . ?
C20 C21 C22 C31 179.6(3) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C31 C36 148.8(4) . . . . ?
C21 C22 C31 C32 -31.9(6) . . . . ?
C21 C22 C23 C24 2.4(6) . . . . ?
N1 N1 C1 O2 150.4(5) 2_766 . . . ?
N1 N1 C1 O1 -29.8(7) 2_766 . . . ?
C24 N2 C20 C37 -174.6(3) . . . . ?
C24 N2 C20 C21 2.7(5) . . . . ?
C24 C25 C30 C29 173.0(4) . . . . ?
C24 C25 C26 C27 -173.1(4) . . . . ?
C22 C31 C36 C35 -178.7(4) . . . . ?
C22 C31 C32 C33 179.8(4) . . . . ?
C31 C22 C23 C24 -176.9(3) . . . . ?
C31 C36 C35 C34 -0.8(6) . . . . ?
C31 C32 C33 C34 -1.4(7) . . . . ?
C1 O2 B1 C8 75.0(4) . . . . ?
C1 O2 B1 C2 -172.9(3) . . . . ?
C1 O2 B1 C14 -52.1(4) . . . . ?
C23 C24 C25 C30 -126.5(4) . . . . ?
C23 C24 C25 C26 49.4(5) . . . . ?
C23 C22 C31 C36 -32.0(5) . . . . ?
C23 C22 C31 C32 147.3(4) . . . . ?
C3 C2 C7 F15 -178.6(3) . . . . ?
C3 C2 C7 C6 1.1(6) . . . . ?
C3 C2 B1 O2 -46.0(4) . . . . ?
C3 C2 B1 C8 70.5(4) . . . . ?
C3 C2 B1 C14 -162.0(4) . . . . ?
C3 C4 C5 F13 179.7(4) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C8 C9 C10 F9 -179.7(4) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C8 C13 C12 F7 -179.0(4) . . . . ?
C8 C13 C12 C11 0.2(7) . . . . ?
C9 C8 C13 F6 179.8(3) . . . . ?
C9 C8 C13 C12 -1.0(6) . . . . ?
C9 C8 B1 O2 1.3(5) . . . . ?
C9 C8 B1 C2 -109.7(4) . . . . ?
C9 C8 B1 C14 123.8(4) . . . . ?
C9 C10 C11 F8 179.3(4) . . . . ?
C9 C10 C11 C12 -0.9(7) . . . . ?
C2 C3 C4 F12 179.5(4) . . . . ?
C2 C3 C4 C5 1.9(7) . . . . ?
C2 C7 C6 F14 178.7(4) . . . . ?
C2 C7 C6 C5 0.3(7) . . . . ?
C25 C24 C23 C22 175.1(4) . . . . ?
C25 C30 C29 C28 0.9(7) . . . . ?
C25 C26 C27 C28 -0.9(7) . . . . ?
C19 C14 C15 F5 -179.9(3) . . . . ?
C19 C14 C15 C16 -0.3(5) . . . . ?
C19 C14 B1 O2 116.6(4) . . . . ?
C19 C14 B1 C8 -7.8(5) . . . . ?
C19 C14 B1 C2 -129.7(4) . . . . ?
C19 C18 C17 F3 178.3(3) . . . . ?
C19 C18 C17 C16 -1.4(6) . . . . ?
C38 C37 C20 N2 -138.8(4) . . . . ?
C38 C37 C20 C21 43.9(5) . . . . ?
C38 C37 C42 C41 0.3(6) . . . . ?
C13 C8 C9 F10 -178.7(3) . . . . ?
C13 C8 C9 C10 0.8(6) . . . . ?
C13 C8 B1 O2 175.5(3) . . . . ?
C13 C8 B1 C2 64.5(4) . . . . ?
C13 C8 B1 C14 -62.1(4) . . . . ?
C13 C12 C11 F8 -179.4(4) . . . . ?
C13 C12 C11 C10 0.8(7) . . . . ?
C42 C37 C20 N2 42.7(5) . . . . ?
C42 C37 C20 C21 -134.5(4) . . . . ?
C42 C37 C38 C39 -1.0(5) . . . . ?
C14 C19 C18 F2 -179.5(3) . . . . ?
C14 C19 C18 C17 1.5(6) . . . . ?
C14 C15 C16 F4 180.0(4) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C7 C2 B1 O2 140.3(4) . . . . ?
C7 C2 B1 C8 -103.2(4) . . . . ?
C7 C2 B1 C14 24.2(5) . . . . ?
C7 C6 C5 F13 179.2(4) . . . . ?
C7 C6 C5 C4 -0.8(7) . . . . ?
C36 C31 C32 C33 -0.9(6) . . . . ?
C39 C40 C41 C42 -0.8(7) . . . . ?
C18 C19 C14 C15 -0.6(5) . . . . ?
C18 C19 C14 B1 -179.1(3) . . . . ?
C41 C40 C39 C38 0.1(7) . . . . ?
C30 C25 C26 C27 2.9(6) . . . . ?
C15 C14 B1 O2 -61.7(4) . . . . ?
C15 C14 B1 C8 173.8(3) . . . . ?
C15 C14 B1 C2 52.0(5) . . . . ?
C15 C16 C17 F3 -179.2(4) . . . . ?
C15 C16 C17 C18 0.6(6) . . . . ?
C4 C3 C2 C7 -2.2(6) . . . . ?
C4 C3 C2 B1 -176.6(4) . . . . ?
C35 C34 C33 C32 2.7(7) . . . . ?
C32 C31 C36 C35 2.0(6) . . . . ?
C26 C25 C30 C29 -2.9(6) . . . . ?
C27 C28 C29 C30 1.1(7) . . . . ?
C29 C28 C27 C26 -1.1(8) . . . . ?
C33 C34 C35 C36 -1.7(7) . . . . ?
B1 O2 C1 O1 2.3(6) . . . . ?
B1 O2 C1 N1 -178.0(3) . . . . ?
B1 C8 C9 F10 -4.2(6) . . . . ?
B1 C8 C9 C10 175.3(4) . . . . ?
B1 C8 C13 F6 4.8(5) . . . . ?
B1 C8 C13 C12 -176.0(4) . . . . ?
B1 C2 C7 F15 -4.5(6) . . . . ?
B1 C2 C7 C6 175.2(4) . . . . ?
B1 C14 C15 F5 -1.4(5) . . . . ?
B1 C14 C15 C16 178.3(4) . . . . ?
C45 C46 C47 C48 162.6(16) . . . . ?
C46 C45 C44 C43 173.8(11) . . . . ?
C44 C45 C46 C47 177.4(14) . . . . ?
