#------------------------------------------------------------------------------
#$Date: 2021-11-19 01:13:10 +0200 (Fri, 19 Nov 2021) $
#$Revision: 270749 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565319.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_1565319
loop_
_publ_author_name
'Wei, Xiao'
'Li, Bao'
'Yang, Zhiqiang'
'Zhong, RongLin'
'Wang, Yufei'
'Chen, yanan'
'Ding, Zeyang'
'Men, Guangwen'
'Yang, Zairan'
'Zhang, Houyu'
'Yang, Bing'
'Xu, Weiqing'
'Jiang, Shimei'
_publ_section_title
;
 Programmable photoresponsive materials based on a single molecule via
 distinct topochemical reactions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04053G
_journal_year                    2021
_chemical_formula_moiety         'C42 H22 F12 N2'
_chemical_formula_sum            'C42 H22 F12 N2'
_chemical_formula_weight         782.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-23 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.832(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3007(12)
_cell_length_b                   18.4842(13)
_cell_length_c                   12.5889(9)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.83
_cell_volume                     3568.1(4)
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_collection       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            53329
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         2.736
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2014'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0095(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         7269
_refine_ls_number_restraints     651
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0438
_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)+(0.0502P)²+1.0151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4778
_reflns_number_total             7269
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04053g4.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565319
_shelx_shelxl_version_number     2014/7
_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_min   0.983
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.00100(11) 0.27794(9) 0.53996(15) 0.0477(4) Uani 1 1 d . U . . .
H1 H 0.0125 0.3241 0.5191 0.057 Uiso 1 1 calc R U . . .
C2 C -0.06746(11) 0.23701(10) 0.46429(15) 0.0492(4) Uani 1 1 d . U . . .
C3 C -0.12293(13) 0.26653(12) 0.36157(16) 0.0617(5) Uani 1 1 d . U . . .
H3 H -0.1117 0.3124 0.3392 0.074 Uiso 1 1 calc R U . . .
C4 C -0.19273(14) 0.22809(14) 0.29515(19) 0.0747(6) Uani 1 1 d . U . . .
H4 H -0.2300 0.2484 0.2287 0.090 Uiso 1 1 calc R U . . .
C5 C -0.20871(14) 0.15845(15) 0.3262(2) 0.0790(7) Uani 1 1 d . U . . .
H5 H -0.2570 0.1329 0.2806 0.095 Uiso 1 1 calc R U . . .
C6 C -0.15470(16) 0.12779(14) 0.4219(2) 0.0806(7) Uani 1 1 d . U . . .
H6 H -0.1648 0.0805 0.4395 0.097 Uiso 1 1 calc R U . . .
C7 C -0.08318(13) 0.16643(11) 0.49567(17) 0.0605(5) Uani 1 1 d . U . . .
C8 C -0.02966(16) 0.13945(12) 0.60101(19) 0.0775(7) Uani 1 1 d . U . . .
H8 H -0.0384 0.0926 0.6218 0.093 Uiso 1 1 calc R U . . .
C9 C 0.03467(14) 0.18059(11) 0.67302(18) 0.0649(5) Uani 1 1 d . U . . .
H9 H 0.0683 0.1618 0.7427 0.078 Uiso 1 1 calc R U . . .
C10 C 0.05081(10) 0.25122(9) 0.64326(14) 0.0458(4) Uani 1 1 d . U . . .
C11 C 0.11627(10) 0.29669(9) 0.73029(14) 0.0435(4) Uani 1 1 d . U . . .
H11 H 0.1440 0.2687 0.7993 0.052 Uiso 1 1 calc R U . . .
C12 C 0.18706(10) 0.33913(9) 0.69477(13) 0.0424(4) Uani 1 1 d . U . . .
C13 C 0.13654(10) 0.41270(9) 0.69902(13) 0.0413(4) Uani 1 1 d . U . . .
H13 H 0.0996 0.4268 0.6227 0.050 Uiso 1 1 calc R U . . .
C14 C 0.08179(10) 0.37183(9) 0.75936(13) 0.0423(4) Uani 1 1 d . U . . .
C15 C 0.19097(10) 0.47513(9) 0.75781(15) 0.0469(4) Uani 1 1 d . U . . .
C16 C 0.22274(13) 0.52491(11) 0.69897(19) 0.0644(5) Uani 1 1 d . U . . .
H16 H 0.2060 0.5218 0.6208 0.077 Uiso 1 1 calc R U . . .
C17 C 0.27905(15) 0.57907(13) 0.7558(3) 0.0831(7) Uani 1 1 d . U . . .
H17 H 0.2999 0.6125 0.7158 0.100 Uiso 1 1 calc R U . . .
C18 C 0.30412(15) 0.58352(14) 0.8707(3) 0.0859(8) Uani 1 1 d . U . . .
H18 H 0.3427 0.6196 0.9088 0.103 Uiso 1 1 calc R U . . .
C19 C 0.27271(13) 0.53508(13) 0.9305(2) 0.0737(6) Uani 1 1 d . U . . .
H19 H 0.2905 0.5385 1.0088 0.088 Uiso 1 1 calc R U . . .
C20 C 0.21436(11) 0.48088(10) 0.87476(16) 0.0529(5) Uani 1 1 d . U . . .
C21 C 0.17562(12) 0.43183(11) 0.93546(15) 0.0576(5) Uani 1 1 d . U . . .
H21 H 0.1951 0.4344 1.0139 0.069 Uiso 1 1 calc R U . . .
C22 C 0.11412(11) 0.38370(10) 0.88509(14) 0.0502(4) Uani 1 1 d . U . . .
H22 H 0.0902 0.3563 0.9292 0.060 Uiso 1 1 calc R U . . .
C23 C -0.01602(10) 0.38030(10) 0.71579(14) 0.0461(4) Uani 1 1 d . U . . .
H23 H -0.0475 0.3411 0.7281 0.055 Uiso 1 1 calc R U . . .
C24 C -0.06335(10) 0.43642(9) 0.66200(14) 0.0456(4) Uani 1 1 d . U . . .
C25 C -0.16099(10) 0.43792(10) 0.62336(15) 0.0482(4) Uani 1 1 d . U . . .
C26 C -0.20350(12) 0.49877(11) 0.64331(17) 0.0570(5) Uani 1 1 d . U . . .
H26 H -0.1713 0.5392 0.6774 0.068 Uiso 1 1 calc R U . . .
C27 C -0.29355(12) 0.49962(12) 0.61282(18) 0.0624(5) Uani 1 1 d D U . . .
C28 C -0.34205(12) 0.44079(12) 0.55937(17) 0.0647(6) Uani 1 1 d . U . . .
H28 H -0.4025 0.4416 0.5384 0.078 Uiso 1 1 calc R U . . .
C29 C -0.30041(11) 0.38067(12) 0.53710(16) 0.0581(5) Uani 1 1 d D U . . .
C30 C -0.20968(11) 0.37907(11) 0.56878(15) 0.0524(4) Uani 1 1 d . U . . .
H30 H -0.1820 0.3385 0.5532 0.063 Uiso 1 1 calc R U . . .
C31 C -0.02519(11) 0.50202(11) 0.63852(16) 0.0511(4) Uani 1 1 d . U . . .
C32 C -0.3401(7) 0.5609(6) 0.6456(10) 0.089(5) Uani 0.5 1 d D U P A 1
C33 C -0.3507(6) 0.3138(6) 0.4829(8) 0.072(5) Uani 0.5 1 d D U P B 1
C34 C 0.28120(10) 0.33922(9) 0.77602(14) 0.0451(4) Uani 1 1 d . U . . .
C35 C 0.34297(11) 0.37606(11) 0.74264(16) 0.0564(5) Uani 1 1 d . U . . .
H35 H 0.3276 0.3939 0.6694 0.068 Uiso 1 1 calc R U . . .
C36 C 0.42651(12) 0.38633(13) 0.81669(18) 0.0676(6) Uani 1 1 d D U . . .
C37 C 0.45041(12) 0.36019(13) 0.92567(18) 0.0718(6) Uani 1 1 d . U . . .
H37 H 0.5064 0.3681 0.9762 0.086 Uiso 1 1 calc R U . . .
C38 C 0.39050(12) 0.32221(11) 0.95882(16) 0.0574(5) Uani 1 1 d D U . . .
C39 C 0.30599(11) 0.31137(10) 0.88424(15) 0.0491(4) Uani 1 1 d . U . . .
H39 H 0.2662 0.2853 0.9073 0.059 Uiso 1 1 calc R U . . .
C40 C 0.18641(11) 0.32307(10) 0.58031(16) 0.0507(4) Uani 1 1 d . U . . .
C41 C 0.4911(6) 0.4272(7) 0.7770(10) 0.111(6) Uani 0.5 1 d D U P C 1
C42 C 0.41484(15) 0.29441(17) 1.0765(2) 0.0781(7) Uani 1 1 d . U . . .
F1 F -0.3130(7) 0.6215(4) 0.6174(15) 0.190(6) Uani 0.5 1 d D U P A 1
F2 F -0.3267(6) 0.5591(5) 0.7534(5) 0.145(4) Uani 0.5 1 d D U P A 1
F3 F -0.4222(2) 0.5604(4) 0.5963(7) 0.1150(18) Uani 0.5 1 d D U P A 1
F4 F -0.4055(6) 0.2954(6) 0.5324(9) 0.165(5) Uani 0.5 1 d D U P B 1
F5 F -0.3971(7) 0.3210(5) 0.3793(6) 0.165(4) Uani 0.5 1 d D U P B 1
F6 F -0.3053(5) 0.2547(3) 0.4892(7) 0.119(2) Uani 0.5 1 d D U P B 1
F7 F 0.5379(7) 0.4705(7) 0.8547(7) 0.164(6) Uani 0.5 1 d D U P C 1
F8 F 0.5469(6) 0.3828(6) 0.7583(10) 0.200(5) Uani 0.5 1 d D U P C 1
F9 F 0.4545(6) 0.4733(5) 0.6938(8) 0.155(4) Uani 0.5 1 d D U P C 1
F10 F 0.3511(5) 0.2961(5) 1.1188(7) 0.103(2) Uani 0.5 1 d D U P D 1
F11 F 0.4346(7) 0.2254(5) 1.0866(9) 0.148(4) Uani 0.5 1 d D U P D 1
F12 F 0.4762(5) 0.3325(6) 1.1520(7) 0.148(4) Uani 0.5 1 d D U P D 1
N1 N -0.00055(12) 0.55620(10) 0.61700(18) 0.0740(5) Uani 1 1 d . U . . .
N2 N 0.18405(11) 0.31278(11) 0.48977(15) 0.0720(5) Uani 1 1 d . U . . .
C32A C -0.3349(6) 0.5667(5) 0.6402(9) 0.089(5) Uani 0.5 1 d D U P A 2
F1A F -0.2839(5) 0.6154(5) 0.6966(9) 0.135(3) Uani 0.5 1 d D U P A 2
F2A F -0.3819(12) 0.5514(4) 0.7014(17) 0.232(6) Uani 0.5 1 d D U P A 2
F3A F -0.3839(11) 0.6005(7) 0.5540(7) 0.243(5) Uani 0.5 1 d D U P A 2
C33A C -0.3569(7) 0.3187(6) 0.4805(9) 0.079(6) Uani 0.5 1 d D U P B 2
F4A F -0.3745(5) 0.2772(5) 0.5538(6) 0.127(4) Uani 0.5 1 d D U P B 2
F5A F -0.4291(4) 0.3380(5) 0.4085(7) 0.137(3) Uani 0.5 1 d D U P B 2
F6A F -0.3171(4) 0.2788(4) 0.4267(7) 0.123(3) Uani 0.5 1 d D U P B 2
C41A C 0.4916(6) 0.4308(6) 0.7858(9) 0.095(5) Uani 0.5 1 d D U P C 2
F7A F 0.5079(7) 0.4929(5) 0.8338(10) 0.163(5) Uani 0.5 1 d D U P C 2
F8A F 0.5684(4) 0.3995(5) 0.8126(8) 0.129(2) Uani 0.5 1 d D U P C 2
F9A F 0.4701(6) 0.4328(5) 0.6724(6) 0.135(3) Uani 0.5 1 d D U P C 2
F10A F 0.3671(6) 0.3212(7) 1.1284(8) 0.171(5) Uani 0.5 1 d D U P D 2
F11A F 0.4089(7) 0.2250(5) 1.0784(8) 0.139(4) Uani 0.5 1 d D U P D 2
F12A F 0.4971(4) 0.3046(5) 1.1336(7) 0.110(3) Uani 0.5 1 d D U P D 2
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'
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'
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
C10 C1 C2 121.60(16) . . ?
C10 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C7 C2 C3 119.53(17) . . ?
C7 C2 C1 118.82(17) . . ?
C3 C2 C1 121.56(17) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 121.1(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C2 118.54(17) . . ?
C8 C7 C6 123.3(2) . . ?
C2 C7 C6 118.1(2) . . ?
C9 C8 C7 121.34(19) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.80(19) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C1 C10 C9 118.87(16) . . ?
C1 C10 C11 122.45(15) . . ?
C9 C10 C11 118.42(16) . . ?
C10 C11 C12 118.56(14) . . ?
C10 C11 C14 116.03(13) . . ?
C12 C11 C14 88.88(12) . . ?
C10 C11 H11 110.6 . . ?
C12 C11 H11 110.6 . . ?
C14 C11 H11 110.6 . . ?
C40 C12 C34 109.17(13) . . ?
C40 C12 C11 114.50(14) . . ?
C34 C12 C11 118.36(13) . . ?
C40 C12 C13 111.86(14) . . ?
C34 C12 C13 112.83(13) . . ?
C11 C12 C13 88.79(11) . . ?
C15 C13 C14 118.60(14) . . ?
C15 C13 C12 116.63(13) . . ?
C14 C13 C12 89.46(12) . . ?
C15 C13 H13 110.2 . . ?
C14 C13 H13 110.2 . . ?
C12 C13 H13 110.2 . . ?
C22 C14 C23 108.49(13) . . ?
C22 C14 C13 112.94(14) . . ?
C23 C14 C13 118.98(13) . . ?
C22 C14 C11 110.18(13) . . ?
C23 C14 C11 114.86(13) . . ?
C13 C14 C11 90.33(12) . . ?
C16 C15 C20 119.70(17) . . ?
C16 C15 C13 121.05(17) . . ?
C20 C15 C13 119.14(16) . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 118.79(19) . . ?
C15 C20 C21 119.56(16) . . ?
C19 C20 C21 121.62(19) . . ?
C22 C21 C20 123.77(17) . . ?
C22 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
C21 C22 C14 122.52(17) . . ?
C21 C22 H22 118.7 . . ?
C14 C22 H22 118.7 . . ?
C24 C23 C14 128.61(16) . . ?
C24 C23 H23 115.7 . . ?
C14 C23 H23 115.7 . . ?
C23 C24 C31 123.00(15) . . ?
C23 C24 C25 123.20(16) . . ?
C31 C24 C25 113.78(15) . . ?
C30 C25 C26 119.30(16) . . ?
C30 C25 C24 120.91(16) . . ?
C26 C25 C24 119.79(16) . . ?
C27 C26 C25 120.40(19) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.31(19) . . ?
C28 C27 C32 118.1(5) . . ?
C26 C27 C32 121.4(5) . . ?
C28 C27 C32A 122.3(5) . . ?
C26 C27 C32A 117.4(5) . . ?
C27 C28 C29 119.63(17) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.38(19) . . ?
C28 C29 C33A 116.7(5) . . ?
C30 C29 C33A 122.9(5) . . ?
C28 C29 C33 121.4(5) . . ?
C30 C29 C33 118.1(5) . . ?
C25 C30 C29 119.93(18) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
N1 C31 C24 175.24(19) . . ?
F3 C32 F1 105.8(9) . . ?
F3 C32 F2 106.5(9) . . ?
F1 C32 F2 110.9(10) . . ?
F3 C32 C27 114.1(8) . . ?
F1 C32 C27 109.1(8) . . ?
F2 C32 C27 110.3(8) . . ?
F5 C33 F4 104.7(9) . . ?
F5 C33 F6 106.1(8) . . ?
F4 C33 F6 102.7(9) . . ?
F5 C33 C29 114.8(8) . . ?
F4 C33 C29 110.7(8) . . ?
F6 C33 C29 116.5(7) . . ?
C39 C34 C35 118.67(16) . . ?
C39 C34 C12 123.41(15) . . ?
C35 C34 C12 117.57(15) . . ?
C36 C35 C34 120.85(18) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 120.35(19) . . ?
C35 C36 C41A 121.7(4) . . ?
C37 C36 C41A 117.8(4) . . ?
C35 C36 C41 119.0(5) . . ?
C37 C36 C41 120.7(5) . . ?
C38 C37 C36 119.31(17) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 120.64(18) . . ?
C37 C38 C42 120.03(18) . . ?
C39 C38 C42 119.30(19) . . ?
C34 C39 C38 120.14(17) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
N2 C40 C12 177.5(2) . . ?
F7 C41 F8 104.9(9) . . ?
F7 C41 F9 101.1(10) . . ?
F8 C41 F9 114.6(11) . . ?
F7 C41 C36 111.0(9) . . ?
F8 C41 C36 110.6(9) . . ?
F9 C41 C36 113.9(8) . . ?
F10A C42 F11A 108.4(7) . . ?
F10A C42 F12A 110.8(6) . . ?
F11A C42 F12A 101.7(6) . . ?
F11 C42 F10 100.7(6) . . ?
F11 C42 F12 110.3(6) . . ?
F10 C42 F12 101.8(6) . . ?
F10A C42 C38 111.9(5) . . ?
F11A C42 C38 111.4(5) . . ?
F12A C42 C38 112.1(5) . . ?
F11 C42 C38 113.9(5) . . ?
F10 C42 C38 114.4(4) . . ?
F12 C42 C38 114.3(5) . . ?
F1A C32A F3A 103.4(10) . . ?
F1A C32A F2A 103.3(10) . . ?
F3A C32A F2A 106.8(9) . . ?
F1A C32A C27 117.0(7) . . ?
F3A C32A C27 114.2(8) . . ?
F2A C32A C27 111.1(8) . . ?
F5A C33A F4A 107.3(9) . . ?
F5A C33A F6A 106.9(9) . . ?
F4A C33A F6A 107.5(10) . . ?
F5A C33A C29 113.5(9) . . ?
F4A C33A C29 111.2(8) . . ?
F6A C33A C29 110.1(8) . . ?
F7A C41A F8A 104.2(9) . . ?
F7A C41A F9A 114.3(9) . . ?
F8A C41A F9A 99.6(9) . . ?
F7A C41A C36 114.9(10) . . ?
F8A C41A C36 112.9(7) . . ?
F9A C41A C36 109.8(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C10 1.370(2) . ?
C1 C2 1.416(2) . ?
C1 H1 0.9300 . ?
C2 C7 1.411(3) . ?
C2 C3 1.412(3) . ?
C3 C4 1.361(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.352(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.413(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.408(3) . ?
C8 C9 1.362(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.407(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.501(2) . ?
C11 C12 1.580(2) . ?
C11 C14 1.587(2) . ?
C11 H11 0.9800 . ?
C12 C40 1.468(2) . ?
C12 C34 1.528(2) . ?
C12 C13 1.600(2) . ?
C13 C15 1.490(2) . ?
C13 C14 1.550(2) . ?
C13 H13 0.9800 . ?
C14 C22 1.505(2) . ?
C14 C23 1.508(2) . ?
C15 C16 1.387(3) . ?
C15 C20 1.394(3) . ?
C16 C17 1.382(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.460(3) . ?
C21 C22 1.329(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.332(2) . ?
C23 H23 0.9300 . ?
C24 C31 1.439(3) . ?
C24 C25 1.498(2) . ?
C25 C30 1.384(3) . ?
C25 C26 1.388(3) . ?
C26 C27 1.386(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(3) . ?
C27 C32 1.497(10) . ?
C27 C32A 1.506(8) . ?
C28 C29 1.380(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.395(2) . ?
C29 C33A 1.491(10) . ?
C29 C33 1.512(8) . ?
C30 H30 0.9300 . ?
C31 N1 1.145(2) . ?
C32 F3 1.270(11) . ?
C32 F1 1.297(11) . ?
C32 F2 1.300(11) . ?
C33 F5 1.273(10) . ?
C33 F4 1.297(10) . ?
C33 F6 1.307(11) . ?
C34 C39 1.382(2) . ?
C34 C35 1.393(2) . ?
C35 C36 1.378(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.380(3) . ?
C36 C41A 1.494(9) . ?
C36 C41 1.511(8) . ?
C37 C38 1.377(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.393(2) . ?
C38 C42 1.490(3) . ?
C39 H39 0.9300 . ?
C40 N2 1.143(2) . ?
C41 F7 1.293(11) . ?
C41 F8 1.305(12) . ?
C41 F9 1.325(12) . ?
C42 F10A 1.273(9) . ?
C42 F11A 1.287(9) . ?
C42 F12A 1.302(7) . ?
C42 F11 1.312(9) . ?
C42 F10 1.318(8) . ?
C42 F12 1.325(8) . ?
C32A F1A 1.267(11) . ?
C32A F3A 1.272(11) . ?
C32A F2A 1.290(11) . ?
C33A F5A 1.269(11) . ?
C33A F4A 1.304(11) . ?
C33A F6A 1.313(11) . ?
C41A F7A 1.282(11) . ?
C41A F8A 1.315(10) . ?
C41A F9A 1.349(11) . ?
