#------------------------------------------------------------------------------
#$Date: 2019-11-23 19:32:34 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234659 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/52/7125278.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_7125278
loop_
_publ_author_name
'Ruch, Aaron A.'
'Kong, Fanji'
'Nesterov, Vladimir N.'
'Slaughter, LeGrande M'
_publ_section_title
;
 Tetracyclic dihydronaphthalene derivatives via gold-catalyzed aminative
 homodimerization of ortho-alkynylbenzaldehydes.
;
_journal_issue                   98
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14133
_journal_page_last               14136
_journal_paper_doi               10.1039/c6cc08132k
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C42 H41 F2 N O2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C42.5 H42 Cl F2 N O2'
_chemical_formula_weight         672.22
_chemical_melting_point          479.5(15)
_chemical_name_systematic
;        
5-(dicyclohexylamino)-2,9-difluoro-6a-phenyl-6a,7-dihydro-
5H-dibenzo[c,g]chromen-7-yl)(phenyl)methanone
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-06 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                64.7740(10)
_cell_angle_beta                 82.4240(10)
_cell_angle_gamma                88.2690(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0496(7)
_cell_length_b                   12.2287(8)
_cell_length_c                   14.2619(10)
_cell_measurement_reflns_used    6729
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.51
_cell_volume                     1727.4(2)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23652
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.59
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.9806
_exptl_absorpt_correction_T_min  0.9736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             710
_exptl_crystal_recrystallization_method
'slow diff of n-hexane into dichloromethane soln'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.754
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7670
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+1.9500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2113
_reflns_number_gt                5672
_reflns_number_total             7670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc08132k2.cif
_cod_data_source_block           cmpd3f_aar090
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '478-481' was changed to
'479.5(15)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_formula_sum        'C42.50 H42 Cl F2 N O2'
_cod_database_code               7125278
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.37605(14) 0.35212(14) 0.30623(13) 0.0300(4) Uani 1 1 d .
F1 F 0.59885(19) 0.88102(15) 0.15175(15) 0.0619(5) Uani 1 1 d .
N1 N 0.25357(18) 0.46728(19) 0.17853(16) 0.0333(4) Uani 1 1 d .
C1 C 0.3756(2) 0.4484(2) 0.20159(18) 0.0306(5) Uani 1 1 d .
H1A H 0.4230 0.4217 0.1507 0.037 Uiso 1 1 calc R
O2 O 0.30870(17) 0.33291(18) 0.52675(17) 0.0458(5) Uani 1 1 d .
C2 C 0.4367(2) 0.5634(2) 0.19166(19) 0.0325(5) Uani 1 1 d .
F2 F 0.6572(2) 0.00438(18) 0.76784(17) 0.0720(6) Uani 1 1 d .
C3 C 0.4197(2) 0.6722(3) 0.1060(2) 0.0417(6) Uani 1 1 d .
H3A H 0.3701 0.6722 0.0564 0.050 Uiso 1 1 calc R
C4 C 0.4732(3) 0.7793(3) 0.0922(2) 0.0469(7) Uani 1 1 d .
H4A H 0.4606 0.8531 0.0344 0.056 Uiso 1 1 calc R
C5 C 0.5456(3) 0.7756(2) 0.1650(2) 0.0436(6) Uani 1 1 d .
C6 C 0.5667(2) 0.6720(2) 0.2487(2) 0.0380(6) Uani 1 1 d .
H6A H 0.6178 0.6737 0.2967 0.046 Uiso 1 1 calc R
C7 C 0.5120(2) 0.5625(2) 0.26348(19) 0.0308(5) Uani 1 1 d .
C8 C 0.5328(2) 0.4483(2) 0.35234(18) 0.0288(5) Uani 1 1 d .
C9 C 0.5911(2) 0.4413(2) 0.43106(19) 0.0317(5) Uani 1 1 d .
H9A H 0.6199 0.5140 0.4304 0.038 Uiso 1 1 calc R
C10 C 0.6122(2) 0.3269(2) 0.51788(19) 0.0316(5) Uani 1 1 d .
C11 C 0.6913(2) 0.3202(3) 0.5885(2) 0.0390(6) Uani 1 1 d .
H11A H 0.7343 0.3910 0.5790 0.047 Uiso 1 1 calc R
C12 C 0.7080(3) 0.2115(3) 0.6723(2) 0.0461(7) Uani 1 1 d .
H12A H 0.7625 0.2069 0.7200 0.055 Uiso 1 1 calc R
C13 C 0.6442(3) 0.1110(3) 0.6847(2) 0.0464(7) Uani 1 1 d .
C14 C 0.5650(2) 0.1132(2) 0.6170(2) 0.0394(6) Uani 1 1 d .
H14A H 0.5219 0.0417 0.6280 0.047 Uiso 1 1 calc R
C15 C 0.5494(2) 0.2220(2) 0.53209(19) 0.0316(5) Uani 1 1 d .
C16 C 0.4584(2) 0.2301(2) 0.45929(18) 0.0297(5) Uani 1 1 d .
H16A H 0.4582 0.1521 0.4524 0.036 Uiso 1 1 calc R
C17 C 0.48988(19) 0.3337(2) 0.34869(18) 0.0278(5) Uani 1 1 d .
C18 C 0.3311(2) 0.2439(2) 0.51077(19) 0.0317(5) Uani 1 1 d .
C19 C 0.2376(2) 0.1440(2) 0.5460(2) 0.0356(5) Uani 1 1 d .
C20 C 0.2473(3) 0.0503(3) 0.5154(3) 0.0508(7) Uani 1 1 d .
H20A H 0.3167 0.0472 0.4697 0.061 Uiso 1 1 calc R
C21 C 0.1561(3) -0.0387(3) 0.5513(3) 0.0698(10) Uani 1 1 d .
H21A H 0.1631 -0.1026 0.5300 0.084 Uiso 1 1 calc R
C22 C 0.0563(3) -0.0351(3) 0.6173(3) 0.0726(11) Uani 1 1 d .
H22A H -0.0056 -0.0968 0.6421 0.087 Uiso 1 1 calc R
C23 C 0.0453(3) 0.0564(4) 0.6476(3) 0.0732(11) Uani 1 1 d .
H23A H -0.0247 0.0588 0.6931 0.088 Uiso 1 1 calc R
C24 C 0.1356(3) 0.1462(3) 0.6127(3) 0.0553(8) Uani 1 1 d .
H24A H 0.1274 0.2096 0.6347 0.066 Uiso 1 1 calc R
C25 C 0.5857(2) 0.2895(2) 0.28530(18) 0.0293(5) Uani 1 1 d .
C26 C 0.7087(2) 0.3203(2) 0.2694(2) 0.0376(6) Uani 1 1 d .
H26A H 0.7359 0.3728 0.2963 0.045 Uiso 1 1 calc R
C27 C 0.7925(3) 0.2748(3) 0.2145(3) 0.0507(7) Uani 1 1 d .
H27A H 0.8766 0.2969 0.2038 0.061 Uiso 1 1 calc R
C28 C 0.7547(3) 0.1981(3) 0.1755(2) 0.0511(7) Uani 1 1 d .
H28A H 0.8124 0.1677 0.1377 0.061 Uiso 1 1 calc R
C29 C 0.6329(3) 0.1657(3) 0.1914(2) 0.0443(6) Uani 1 1 d .
H29A H 0.6065 0.1121 0.1652 0.053 Uiso 1 1 calc R
C30 C 0.5489(2) 0.2113(2) 0.2459(2) 0.0368(5) Uani 1 1 d .
H30A H 0.4649 0.1888 0.2564 0.044 Uiso 1 1 calc R
C31 C 0.2063(2) 0.4040(2) 0.12326(19) 0.0347(5) Uani 1 1 d .
H31A H 0.1180 0.4237 0.1203 0.042 Uiso 1 1 calc R
C32 C 0.2113(2) 0.2664(2) 0.1735(2) 0.0402(6) Uani 1 1 d .
H32A H 0.1735 0.2345 0.2474 0.048 Uiso 1 1 calc R
H32B H 0.2975 0.2420 0.1724 0.048 Uiso 1 1 calc R
C33 C 0.1440(3) 0.2127(3) 0.1154(2) 0.0459(7) Uani 1 1 d .
H33A H 0.1502 0.1236 0.1480 0.055 Uiso 1 1 calc R
H33B H 0.0564 0.2321 0.1210 0.055 Uiso 1 1 calc R
C34 C 0.1975(3) 0.2626(3) 0.0009(3) 0.0600(9) Uani 1 1 d .
H34A H 0.2812 0.2328 -0.0049 0.072 Uiso 1 1 calc R
H34B H 0.1475 0.2326 -0.0364 0.072 Uiso 1 1 calc R
C35 C 0.2019(4) 0.3993(4) -0.0505(3) 0.0684(10) Uani 1 1 d .
H35A H 0.1175 0.4290 -0.0548 0.082 Uiso 1 1 calc R
H35B H 0.2447 0.4280 -0.1226 0.082 Uiso 1 1 calc R
C36 C 0.2671(3) 0.4518(3) 0.0097(2) 0.0540(8) Uani 1 1 d .
H36A H 0.2641 0.5412 -0.0241 0.065 Uiso 1 1 calc R
H36B H 0.3539 0.4293 0.0081 0.065 Uiso 1 1 calc R
C37 C 0.1668(2) 0.4972(2) 0.2509(2) 0.0351(5) Uani 1 1 d .
H37A H 0.2166 0.5219 0.2927 0.042 Uiso 1 1 calc R
C38 C 0.0827(2) 0.3919(3) 0.3293(2) 0.0401(6) Uani 1 1 d .
H38A H 0.0335 0.3626 0.2910 0.048 Uiso 1 1 calc R
H38B H 0.1328 0.3245 0.3709 0.048 Uiso 1 1 calc R
C39 C -0.0026(3) 0.4302(3) 0.4028(3) 0.0534(8) Uani 1 1 d .
H39A H -0.0584 0.3614 0.4501 0.064 Uiso 1 1 calc R
H39B H 0.0464 0.4515 0.4463 0.064 Uiso 1 1 calc R
C40 C -0.0773(2) 0.5377(3) 0.3426(3) 0.0539(8) Uani 1 1 d .
H40A H -0.1327 0.5140 0.3048 0.065 Uiso 1 1 calc R
H40B H -0.1280 0.5629 0.3922 0.065 Uiso 1 1 calc R
C41 C 0.0050(3) 0.6425(3) 0.2653(3) 0.0543(8) Uani 1 1 d .
H41A H 0.0530 0.6725 0.3039 0.065 Uiso 1 1 calc R
H41B H -0.0459 0.7093 0.2238 0.065 Uiso 1 1 calc R
C42 C 0.0925(3) 0.6066(3) 0.1911(2) 0.0462(7) Uani 1 1 d .
H42A H 0.0450 0.5874 0.1456 0.055 Uiso 1 1 calc R
H42B H 0.1489 0.6757 0.1459 0.055 Uiso 1 1 calc R
Cl1 Cl 0.8739(5) 0.0565(2) 0.9684(3) 0.322(3) Uani 1 1 d D
C1A C 0.9456(9) -0.0155(10) 1.0753(7) 0.094(3) Uiso 0.50 1 d PD
H1AA H 0.8996 -0.0912 1.1235 0.113 Uiso 0.50 1 calc PR
H1AB H 0.9481 0.0365 1.1126 0.113 Uiso 0.50 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
C17 O1 C1 116.44(16) . .
C1 N1 C31 118.93(19) . .
C1 N1 C37 116.36(19) . .
C31 N1 C37 118.12(19) . .
N1 C1 O1 109.10(18) . .
N1 C1 C2 112.0(2) . .
O1 C1 C2 110.86(19) . .
N1 C1 H1A 108.3 . .
O1 C1 H1A 108.3 . .
C2 C1 H1A 108.3 . .
C7 C2 C3 119.5(2) . .
C7 C2 C1 122.0(2) . .
C3 C2 C1 118.5(2) . .
C4 C3 C2 121.4(3) . .
C4 C3 H3A 119.3 . .
C2 C3 H3A 119.3 . .
C5 C4 C3 117.8(3) . .
C5 C4 H4A 121.1 . .
C3 C4 H4A 121.1 . .
C6 C5 F1 118.7(3) . .
C6 C5 C4 123.2(2) . .
F1 C5 C4 118.1(3) . .
C5 C6 C7 119.3(3) . .
C5 C6 H6A 120.3 . .
C7 C6 H6A 120.3 . .
C2 C7 C6 118.9(2) . .
C2 C7 C8 119.9(2) . .
C6 C7 C8 121.2(2) . .
C9 C8 C7 123.7(2) . .
C9 C8 C17 120.0(2) . .
C7 C8 C17 116.2(2) . .
C8 C9 C10 122.9(2) . .
C8 C9 H9A 118.6 . .
C10 C9 H9A 118.6 . .
C11 C10 C15 119.3(2) . .
C11 C10 C9 121.4(2) . .
C15 C10 C9 119.3(2) . .
C12 C11 C10 120.8(2) . .
C12 C11 H11A 119.6 . .
C10 C11 H11A 119.6 . .
C13 C12 C11 118.5(3) . .
C13 C12 H12A 120.8 . .
C11 C12 H12A 120.8 . .
F2 C13 C12 119.3(3) . .
F2 C13 C14 117.9(3) . .
C12 C13 C14 122.8(3) . .
C13 C14 C15 118.7(3) . .
C13 C14 H14A 120.6 . .
C15 C14 H14A 120.6 . .
C14 C15 C10 119.9(2) . .
C14 C15 C16 120.5(2) . .
C10 C15 C16 119.5(2) . .
C15 C16 C18 107.84(18) . .
C15 C16 C17 112.95(18) . .
C18 C16 C17 111.63(19) . .
C15 C16 H16A 108.1 . .
C18 C16 H16A 108.1 . .
C17 C16 H16A 108.1 . .
O1 C17 C8 110.58(18) . .
O1 C17 C25 110.11(18) . .
C8 C17 C25 111.84(18) . .
O1 C17 C16 103.32(17) . .
C8 C17 C16 112.05(19) . .
C25 C17 C16 108.60(18) . .
O2 C18 C19 120.4(2) . .
O2 C18 C16 120.3(2) . .
C19 C18 C16 119.3(2) . .
C24 C19 C20 118.6(3) . .
C24 C19 C18 117.6(2) . .
C20 C19 C18 123.8(2) . .
C21 C20 C19 120.2(3) . .
C21 C20 H20A 119.9 . .
C19 C20 H20A 119.9 . .
C22 C21 C20 120.3(3) . .
C22 C21 H21A 119.8 . .
C20 C21 H21A 119.8 . .
C23 C22 C21 120.2(3) . .
C23 C22 H22A 119.9 . .
C21 C22 H22A 119.9 . .
C22 C23 C24 120.4(3) . .
C22 C23 H23A 119.8 . .
C24 C23 H23A 119.8 . .
C19 C24 C23 120.3(3) . .
C19 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
C26 C25 C30 118.4(2) . .
C26 C25 C17 122.5(2) . .
C30 C25 C17 119.1(2) . .
C25 C26 C27 120.4(2) . .
C25 C26 H26A 119.8 . .
C27 C26 H26A 119.8 . .
C28 C27 C26 120.6(3) . .
C28 C27 H27A 119.7 . .
C26 C27 H27A 119.7 . .
C27 C28 C29 119.8(2) . .
C27 C28 H28A 120.1 . .
C29 C28 H28A 120.1 . .
C28 C29 C30 119.8(3) . .
C28 C29 H29A 120.1 . .
C30 C29 H29A 120.1 . .
C29 C30 C25 121.0(2) . .
C29 C30 H30A 119.5 . .
C25 C30 H30A 119.5 . .
N1 C31 C32 116.8(2) . .
N1 C31 C36 111.7(2) . .
C32 C31 C36 108.7(2) . .
N1 C31 H31A 106.3 . .
C32 C31 H31A 106.3 . .
C36 C31 H31A 106.3 . .
C31 C32 C33 110.7(2) . .
C31 C32 H32A 109.5 . .
C33 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C33 C32 H32B 109.5 . .
H32A C32 H32B 108.1 . .
C34 C33 C32 110.9(2) . .
C34 C33 H33A 109.5 . .
C32 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 108.1 . .
C35 C34 C33 111.8(3) . .
C35 C34 H34A 109.2 . .
C33 C34 H34A 109.2 . .
C35 C34 H34B 109.2 . .
C33 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
C34 C35 C36 112.0(3) . .
C34 C35 H35A 109.2 . .
C36 C35 H35A 109.2 . .
C34 C35 H35B 109.2 . .
C36 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
C35 C36 C31 110.3(3) . .
C35 C36 H36A 109.6 . .
C31 C36 H36A 109.6 . .
C35 C36 H36B 109.6 . .
C31 C36 H36B 109.6 . .
H36A C36 H36B 108.1 . .
N1 C37 C42 110.9(2) . .
N1 C37 C38 114.8(2) . .
C42 C37 C38 110.8(2) . .
N1 C37 H37A 106.6 . .
C42 C37 H37A 106.6 . .
C38 C37 H37A 106.6 . .
C39 C38 C37 111.3(2) . .
C39 C38 H38A 109.4 . .
C37 C38 H38A 109.4 . .
C39 C38 H38B 109.4 . .
C37 C38 H38B 109.4 . .
H38A C38 H38B 108.0 . .
C40 C39 C38 111.6(3) . .
C40 C39 H39A 109.3 . .
C38 C39 H39A 109.3 . .
C40 C39 H39B 109.3 . .
C38 C39 H39B 109.3 . .
H39A C39 H39B 108.0 . .
C41 C40 C39 110.8(2) . .
C41 C40 H40A 109.5 . .
C39 C40 H40A 109.5 . .
C41 C40 H40B 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 108.1 . .
C40 C41 C42 112.0(2) . .
C40 C41 H41A 109.2 . .
C42 C41 H41A 109.2 . .
C40 C41 H41B 109.2 . .
C42 C41 H41B 109.2 . .
H41A C41 H41B 107.9 . .
C37 C42 C41 111.8(3) . .
C37 C42 H42A 109.3 . .
C41 C42 H42A 109.3 . .
C37 C42 H42B 109.3 . .
C41 C42 H42B 109.3 . .
H42A C42 H42B 107.9 . .
C1A Cl1 C1A 69.6(6) . 2_757
Cl1 C1A Cl1 110.4(6) . 2_757
Cl1 C1A H1AA 109.6 . .
Cl1 C1A H1AA 109.6 2_757 .
Cl1 C1A H1AB 109.6 . .
Cl1 C1A H1AB 109.6 2_757 .
H1AA C1A H1AB 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C17 1.438(3) .
O1 C1 1.455(3) .
F1 C5 1.361(3) .
N1 C1 1.419(3) .
N1 C31 1.465(3) .
N1 C37 1.469(3) .
C1 C2 1.522(3) .
C1 H1A 1.0000 .
O2 C18 1.215(3) .
C2 C7 1.398(3) .
C2 C3 1.399(4) .
F2 C13 1.357(3) .
C3 C4 1.379(4) .
C3 H3A 0.9500 .
C4 C5 1.376(4) .
C4 H4A 0.9500 .
C5 C6 1.360(4) .
C6 C7 1.407(3) .
C6 H6A 0.9500 .
C7 C8 1.469(3) .
C8 C9 1.337(3) .
C8 C17 1.517(3) .
C9 C10 1.458(4) .
C9 H9A 0.9500 .
C10 C11 1.393(3) .
C10 C15 1.401(3) .
C11 C12 1.385(4) .
C11 H11A 0.9500 .
C12 C13 1.369(4) .
C12 H12A 0.9500 .
C13 C14 1.378(4) .
C14 C15 1.390(4) .
C14 H14A 0.9500 .
C15 C16 1.510(3) .
C16 C18 1.538(3) .
C16 C17 1.547(3) .
C16 H16A 1.0000 .
C17 C25 1.536(3) .
C18 C19 1.493(3) .
C19 C24 1.384(4) .
C19 C20 1.386(4) .
C20 C21 1.385(4) .
C20 H20A 0.9500 .
C21 C22 1.364(6) .
C21 H21A 0.9500 .
C22 C23 1.358(6) .
C22 H22A 0.9500 .
C23 C24 1.385(5) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.385(3) .
C25 C30 1.392(3) .
C26 C27 1.389(4) .
C26 H26A 0.9500 .
C27 C28 1.375(4) .
C27 H27A 0.9500 .
C28 C29 1.377(4) .
C28 H28A 0.9500 .
C29 C30 1.387(4) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C32 1.524(4) .
C31 C36 1.532(4) .
C31 H31A 1.0000 .
C32 C33 1.526(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.519(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.511(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.526(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C42 1.528(4) .
C37 C38 1.531(4) .
C37 H37A 1.0000 .
C38 C39 1.528(4) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.519(5) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.512(5) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.532(4) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
Cl1 C1A 1.691(5) .
Cl1 C1A 2.121(11) 2_757
C1A Cl1 2.121(11) 2_757
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
