#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:57:34 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/83/7158315.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_7158315
loop_
_publ_author_name
'Tang, Zhicong'
'Hong, Gang'
'Hu, Chen'
'Wang, Qi'
'Zhong, Yi'
'Gong, Yu'
'Yang, Peng'
'Wang, Limin'
_publ_section_title
;
 La(OTf)₃ facilitated self-condensation of 2-indolylmethanol:
 construction of highly substituted indeno[1,2-b]indoles.
;
_journal_issue                   47
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              10337
_journal_page_last               10342
_journal_paper_doi               10.1039/d1ob01517f
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C H2 Cl2, C42 H28 Cl2 N2'
_chemical_formula_sum            'C43 H30 Cl4 N2'
_chemical_formula_weight         716.49
_chemical_melting_point          452(7)
_chemical_name_systematic
(S)-6-(2-benzhydryl-5-chloro-1H-indol-3-yl)-2-chloro-6-phenyl-5,6-dihydroindeno[2,1-b]indole
_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     dual
_audit_creation_date             2021-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-10 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.3160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9191(4)
_cell_length_b                   12.8360(4)
_cell_length_c                   20.3504(6)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      54.98
_cell_measurement_theta_min      4.16
_cell_volume                     3489.49(18)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30275
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.966
_diffrn_reflns_theta_min         2.996
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.186
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1327 before and 0.0795 after correction. The Ratio of minimum to maximum transmission is 0.7184. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_preparation       fluorescence
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/n-hexane=1:1'
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0497
_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)+(0.0592P)²+2.4121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1325
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5690
_reflns_number_total             6596
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob01517f2.cif
_cod_data_source_block           mj21120_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '445-458' was changed to
'452(7)' -- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7158315--7158316.cif.
;
_cod_database_code               7158315
_shelx_shelxl_version_number     2016/6
_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   0.899
_shelx_estimated_absorpt_t_min   0.862
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C3(H3), C15(H15), C17(H17), C18(H18), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.60431(6) 0.51667(11) 0.17532(4) 0.0995(4) Uani 1 1 d . . . . .
Cl2 Cl 0.40473(7) 0.51606(9) 0.08416(5) 0.1081(4) Uani 1 1 d . . . . .
C1 C 0.5288(3) 0.4865(3) 0.09563(19) 0.0876(11) Uani 1 1 d . . . . .
H1A H 0.534800 0.411082 0.087471 0.105 Uiso 1 1 calc R . . . .
H1B H 0.552846 0.524683 0.061028 0.105 Uiso 1 1 calc R . . . .
Cl3 Cl 0.48440(4) 0.16797(5) 0.76727(3) 0.05031(18) Uani 1 1 d . . . . .
Cl4 Cl 0.33360(5) 0.07268(5) 0.27957(4) 0.0708(3) Uani 1 1 d . . . . .
N1 N 0.66097(12) 0.35433(13) 0.56637(8) 0.0289(4) Uani 1 1 d . . . . .
H1 H 0.678834 0.418012 0.558894 0.035 Uiso 1 1 calc R . . . .
N2 N 0.59228(12) 0.43666(14) 0.32995(8) 0.0322(4) Uani 1 1 d . . . . .
H2 H 0.589340 0.497277 0.309279 0.039 Uiso 1 1 calc R . . . .
C2 C 0.53774(15) 0.22725(19) 0.70868(10) 0.0359(5) Uani 1 1 d . . . . .
C3 C 0.55742(15) 0.16639(18) 0.65818(10) 0.0343(5) Uani 1 1 d . . . . .
H3 H 0.542189 0.094095 0.654906 0.041 Uiso 1 1 calc R . . . .
C4 C 0.60069(14) 0.21510(16) 0.61187(9) 0.0296(4) Uani 1 1 d . . . . .
C5 C 0.61999(13) 0.32368(16) 0.61810(9) 0.0282(4) Uani 1 1 d . . . . .
C6 C 0.66857(14) 0.26761(15) 0.52913(9) 0.0273(4) Uani 1 1 d . . . . .
C7 C 0.63367(14) 0.18163(16) 0.55438(10) 0.0281(4) Uani 1 1 d . . . . .
C8 C 0.64703(14) 0.09086(16) 0.51441(10) 0.0297(4) Uani 1 1 d . . . . .
C9 C 0.68771(13) 0.12695(15) 0.46250(9) 0.0268(4) Uani 1 1 d . . . . .
C10 C 0.70700(13) 0.24616(15) 0.46789(9) 0.0261(4) Uani 1 1 d . . . . .
C11 C 0.64729(13) 0.30749(15) 0.40509(9) 0.0253(4) Uani 1 1 d . . . . .
C12 C 0.66693(14) 0.40668(16) 0.38687(9) 0.0277(4) Uani 1 1 d . . . . .
C13 C 0.52325(14) 0.35855(16) 0.31015(10) 0.0301(4) Uani 1 1 d . . . . .
C14 C 0.55414(13) 0.27526(16) 0.35661(9) 0.0268(4) Uani 1 1 d . . . . .
C15 C 0.49424(14) 0.18550(17) 0.34707(10) 0.0328(4) Uani 1 1 d . . . . .
H15 H 0.511692 0.127917 0.377414 0.039 Uiso 1 1 calc R . . . .
C16 C 0.40911(15) 0.18345(18) 0.29218(11) 0.0389(5) Uani 1 1 d . . . . .
C17 C 0.37974(16) 0.26647(19) 0.24625(11) 0.0393(5) Uani 1 1 d . . . . .
H17 H 0.320488 0.261382 0.209250 0.047 Uiso 1 1 calc R . . . .
C18 C 0.43692(15) 0.35517(18) 0.25493(10) 0.0362(5) Uani 1 1 d . . . . .
H18 H 0.418409 0.412405 0.224380 0.043 Uiso 1 1 calc R . . . .
C19 C 0.74756(14) 0.48482(15) 0.42001(9) 0.0285(4) Uani 1 1 d . . . . .
H19 H 0.809719 0.443827 0.440964 0.034 Uiso 1 1 calc R . . . .
C20 C 0.77139(14) 0.55672(16) 0.36643(10) 0.0307(4) Uani 1 1 d . . . . .
C21 C 0.73463(16) 0.65671(17) 0.35367(11) 0.0367(5) Uani 1 1 d . . . . .
H21 H 0.692225 0.684005 0.378814 0.044 Uiso 1 1 calc R . . . .
C22 C 0.75915(17) 0.71810(19) 0.30422(11) 0.0410(5) Uani 1 1 d . . . . .
H22 H 0.733663 0.787001 0.296084 0.049 Uiso 1 1 calc R . . . .
C23 C 0.82000(17) 0.6796(2) 0.26712(11) 0.0425(5) Uani 1 1 d . . . . .
H23 H 0.837143 0.721851 0.233795 0.051 Uiso 1 1 calc R . . . .
C24 C 0.85575(19) 0.5797(2) 0.27857(12) 0.0466(6) Uani 1 1 d . . . . .
H24 H 0.896822 0.552224 0.252516 0.056 Uiso 1 1 calc R . . . .
C25 C 0.83210(18) 0.51874(19) 0.32805(12) 0.0419(5) Uani 1 1 d . . . . .
H25 H 0.857799 0.449885 0.335868 0.050 Uiso 1 1 calc R . . . .
C26 C 0.72239(14) 0.54283(16) 0.47839(10) 0.0297(4) Uani 1 1 d . . . . .
C27 C 0.79711(16) 0.56068(18) 0.53902(11) 0.0387(5) Uani 1 1 d . . . . .
H27 H 0.863630 0.538437 0.543113 0.046 Uiso 1 1 calc R . . . .
C28 C 0.77528(19) 0.6108(2) 0.59368(12) 0.0501(6) Uani 1 1 d . . . . .
H28 H 0.826706 0.621985 0.635027 0.060 Uiso 1 1 calc R . . . .
C29 C 0.67908(19) 0.6443(2) 0.58803(12) 0.0488(6) Uani 1 1 d . . . . .
H29 H 0.664421 0.678750 0.625406 0.059 Uiso 1 1 calc R . . . .
C30 C 0.60434(18) 0.62796(19) 0.52822(12) 0.0436(5) Uani 1 1 d . . . . .
H30 H 0.538262 0.651605 0.524189 0.052 Uiso 1 1 calc R . . . .
C31 C 0.62560(16) 0.57684(17) 0.47378(11) 0.0357(5) Uani 1 1 d . . . . .
H31 H 0.573519 0.564913 0.432891 0.043 Uiso 1 1 calc R . . . .
C32 C 0.82070(13) 0.26164(15) 0.48343(10) 0.0272(4) Uani 1 1 d . . . . .
C33 C 0.86701(14) 0.25296(16) 0.43136(10) 0.0321(4) Uani 1 1 d . . . . .
H33 H 0.827331 0.241541 0.385674 0.039 Uiso 1 1 calc R . . . .
C34 C 0.97004(16) 0.26069(18) 0.44500(12) 0.0402(5) Uani 1 1 d . . . . .
H34 H 1.000413 0.254413 0.408817 0.048 Uiso 1 1 calc R . . . .
C35 C 1.02864(16) 0.2775(2) 0.51119(13) 0.0479(6) Uani 1 1 d . . . . .
H35 H 1.099321 0.282437 0.520679 0.058 Uiso 1 1 calc R . . . .
C36 C 0.98423(16) 0.2871(2) 0.56312(12) 0.0473(6) Uani 1 1 d . . . . .
H36 H 1.024339 0.299375 0.608585 0.057 Uiso 1 1 calc R . . . .
C37 C 0.88038(15) 0.27883(18) 0.54961(11) 0.0368(5) Uani 1 1 d . . . . .
H37 H 0.850441 0.285039 0.586023 0.044 Uiso 1 1 calc R . . . .
C38 C 0.70881(14) 0.05807(16) 0.41634(10) 0.0320(4) Uani 1 1 d . . . . .
H38 H 0.736026 0.082299 0.381236 0.038 Uiso 1 1 calc R . . . .
C39 C 0.68953(17) -0.04768(18) 0.42208(11) 0.0399(5) Uani 1 1 d . . . . .
H39 H 0.702970 -0.095767 0.390283 0.048 Uiso 1 1 calc R . . . .
C40 C 0.65106(18) -0.08307(18) 0.47361(12) 0.0440(5) Uani 1 1 d . . . . .
H40 H 0.639336 -0.155461 0.477279 0.053 Uiso 1 1 calc R . . . .
C41 C 0.62928(16) -0.01429(17) 0.52013(12) 0.0389(5) Uani 1 1 d . . . . .
H41 H 0.602590 -0.039098 0.555349 0.047 Uiso 1 1 calc R . . . .
C42 C 0.59971(15) 0.38366(18) 0.66958(10) 0.0338(4) Uani 1 1 d . . . . .
H42 H 0.613554 0.456245 0.673067 0.041 Uiso 1 1 calc R . . . .
C43 C 0.55869(15) 0.33365(19) 0.71542(10) 0.0372(5) Uani 1 1 d . . . . .
H43 H 0.544698 0.371820 0.751663 0.045 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 0.0148 0.0070 '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'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 '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
Cl1 C1 Cl2 113.9(2) . . ?
Cl1 C1 H1A 108.8 . . ?
Cl1 C1 H1B 108.8 . . ?
Cl2 C1 H1A 108.8 . . ?
Cl2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C5 N1 H1 126.2 . . ?
C6 N1 H1 126.2 . . ?
C6 N1 C5 107.58(16) . . ?
C12 N2 H2 124.9 . . ?
C13 N2 H2 124.9 . . ?
C13 N2 C12 110.16(16) . . ?
C3 C2 Cl3 118.29(18) . . ?
C3 C2 C43 123.25(19) . . ?
C43 C2 Cl3 118.46(16) . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.5(2) . . ?
C4 C3 H3 121.2 . . ?
C3 C4 C5 119.03(18) . . ?
C3 C4 C7 135.3(2) . . ?
C5 C4 C7 105.70(17) . . ?
N1 C5 C4 108.59(17) . . ?
N1 C5 C42 128.89(19) . . ?
C42 C5 C4 122.52(18) . . ?
N1 C6 C10 134.83(17) . . ?
C7 C6 N1 111.03(17) . . ?
C7 C6 C10 114.14(17) . . ?
C4 C7 C8 144.14(18) . . ?
C6 C7 C4 107.10(17) . . ?
C6 C7 C8 108.71(17) . . ?
C9 C8 C7 107.20(17) . . ?
C41 C8 C7 132.61(19) . . ?
C41 C8 C9 120.18(19) . . ?
C8 C9 C10 111.65(16) . . ?
C38 C9 C8 120.44(19) . . ?
C38 C9 C10 127.86(17) . . ?
C6 C10 C9 98.24(15) . . ?
C6 C10 C11 111.04(15) . . ?
C6 C10 C32 112.87(15) . . ?
C11 C10 C9 113.90(15) . . ?
C11 C10 C32 113.02(15) . . ?
C32 C10 C9 106.84(15) . . ?
C12 C11 C10 126.76(17) . . ?
C12 C11 C14 106.74(16) . . ?
C14 C11 C10 126.31(17) . . ?
N2 C12 C19 118.65(17) . . ?
C11 C12 N2 109.01(16) . . ?
C11 C12 C19 132.19(17) . . ?
N2 C13 C14 107.52(16) . . ?
N2 C13 C18 129.33(19) . . ?
C18 C13 C14 123.15(19) . . ?
C13 C14 C11 106.57(17) . . ?
C15 C14 C11 135.29(18) . . ?
C15 C14 C13 118.14(17) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 118.0(2) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 Cl4 118.62(18) . . ?
C15 C16 C17 123.2(2) . . ?
C17 C16 Cl4 118.13(16) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.71(19) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 121.1 . . ?
C17 C18 C13 117.8(2) . . ?
C17 C18 H18 121.1 . . ?
C12 C19 H19 106.6 . . ?
C12 C19 C20 111.27(15) . . ?
C12 C19 C26 111.52(15) . . ?
C20 C19 H19 106.6 . . ?
C26 C19 H19 106.6 . . ?
C26 C19 C20 113.77(16) . . ?
C21 C20 C19 123.42(18) . . ?
C21 C20 C25 118.20(19) . . ?
C25 C20 C19 118.38(19) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.1(2) . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C19 119.58(18) . . ?
C27 C26 C31 118.40(19) . . ?
C31 C26 C19 122.01(17) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.8(2) . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C10 120.24(16) . . ?
C37 C32 C10 121.43(17) . . ?
C37 C32 C33 118.24(18) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.11(19) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.7(2) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(2) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 120.5(2) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C9 C38 H38 120.5 . . ?
C9 C38 C39 118.92(19) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.5(2) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 120.9(2) . . ?
C41 C40 H40 119.5 . . ?
C8 C41 C40 119.0(2) . . ?
C8 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C5 C42 H42 121.3 . . ?
C43 C42 C5 117.5(2) . . ?
C43 C42 H42 121.3 . . ?
C2 C43 H43 119.9 . . ?
C42 C43 C2 120.2(2) . . ?
C42 C43 H43 119.9 . . ?
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
Cl1 C1 1.711(4) . ?
Cl2 C1 1.719(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Cl3 C2 1.746(2) . ?
Cl4 C16 1.744(2) . ?
N1 H1 0.8800 . ?
N1 C5 1.388(2) . ?
N1 C6 1.367(3) . ?
N2 H2 0.8800 . ?
N2 C12 1.376(2) . ?
N2 C13 1.369(3) . ?
C2 C3 1.378(3) . ?
C2 C43 1.395(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(3) . ?
C4 C5 1.418(3) . ?
C4 C7 1.437(3) . ?
C5 C42 1.392(3) . ?
C6 C7 1.363(3) . ?
C6 C10 1.513(3) . ?
C7 C8 1.462(3) . ?
C8 C9 1.410(3) . ?
C8 C41 1.383(3) . ?
C9 C10 1.552(3) . ?
C9 C38 1.380(3) . ?
C10 C11 1.532(3) . ?
C10 C32 1.537(3) . ?
C11 C12 1.375(3) . ?
C11 C14 1.451(3) . ?
C12 C19 1.515(3) . ?
C13 C14 1.412(3) . ?
C13 C18 1.396(3) . ?
C14 C15 1.403(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(3) . ?
C16 C17 1.401(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(3) . ?
C18 H18 0.9500 . ?
C19 H19 1.0000 . ?
C19 C20 1.534(3) . ?
C19 C26 1.524(3) . ?
C20 C21 1.379(3) . ?
C20 C25 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(3) . ?
C26 C31 1.394(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(3) . ?
C32 C37 1.387(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.397(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.395(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.381(3) . ?
C43 H43 0.9500 . ?
