#------------------------------------------------------------------------------
#$Date: 2019-11-23 19:32:34 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234659 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/52/7125276.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_7125276
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         'C44 H47 N O2 S2, 0.5(C6 H14)'
_chemical_formula_sum            'C47 H54 N O2 S2'
_chemical_formula_weight         729.03
_chemical_name_systematic
5-(dicyclohexylamino)-6a-(4-(methylthio)phenyl)-6a,7-dihydro-5H-dibenzo[c,g]chromen-7-yl)(4-(methylthio)phenyl)methanone
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90.00
_cell_angle_beta                 108.1600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9652(11)
_cell_length_b                   13.3015(8)
_cell_length_c                   18.3142(11)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.34
_cell_volume                     3927.0(4)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52005
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         1.43
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.9491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_recrystallization_method
'slow diff of n-hexane into dichloromethane soln'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8655
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+1.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                7320
_reflns_number_total             8655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc08132k2.cif
_cod_data_source_block           cmpd3c_aar077
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7125276
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S1 S 0.58804(3) 0.37983(3) 0.20618(2) 0.03909(12) Uani 1 1 d . .
O1 O 0.52313(6) 0.87728(7) 0.22145(5) 0.0223(2) Uani 1 1 d . .
N1 N 0.41518(7) 0.91098(9) 0.27413(6) 0.0246(2) Uani 1 1 d . .
C1 C 0.55062(8) 0.83441(10) 0.16136(7) 0.0208(3) Uani 1 1 d . .
S2 S 0.81184(4) 1.07339(5) 0.54601(3) 0.06183(17) Uani 1 1 d . .
C2 C 0.63773(8) 0.88247(10) 0.17469(7) 0.0221(3) Uani 1 1 d . .
H2A H 0.6793 0.8400 0.2130 0.026 Uiso 1 1 calc R .
O2 O 0.61035(7) 1.05958(8) 0.16710(6) 0.0341(2) Uani 1 1 d . .
C3 C 0.66302(8) 0.88722(10) 0.10261(8) 0.0240(3) Uani 1 1 d . .
C4 C 0.74631(9) 0.89231(11) 0.10801(9) 0.0310(3) Uani 1 1 d . .
H4A H 0.7874 0.8878 0.1569 0.037 Uiso 1 1 calc R .
C5 C 0.77014(10) 0.90386(13) 0.04269(10) 0.0378(4) Uani 1 1 d . .
H5A H 0.8273 0.9073 0.0470 0.045 Uiso 1 1 calc R .
C6 C 0.71078(11) 0.91035(13) -0.02868(10) 0.0389(4) Uani 1 1 d . .
H6A H 0.7271 0.9189 -0.0734 0.047 Uiso 1 1 calc R .
C7 C 0.62750(10) 0.90441(12) -0.03486(9) 0.0325(3) Uani 1 1 d . .
H7A H 0.5868 0.9082 -0.0841 0.039 Uiso 1 1 calc R .
C8 C 0.60270(9) 0.89292(10) 0.03048(8) 0.0251(3) Uani 1 1 d . .
C9 C 0.51538(8) 0.88695(10) 0.02472(8) 0.0244(3) Uani 1 1 d . .
H9A H 0.4751 0.9022 -0.0231 0.029 Uiso 1 1 calc R .
C10 C 0.48952(8) 0.86093(10) 0.08399(7) 0.0219(3) Uani 1 1 d . .
C11 C 0.40172(8) 0.84727(10) 0.07844(8) 0.0238(3) Uani 1 1 d . .
C12 C 0.33961(9) 0.84030(11) 0.00657(8) 0.0303(3) Uani 1 1 d . .
H12A H 0.3543 0.8457 -0.0393 0.036 Uiso 1 1 calc R .
C13 C 0.25761(10) 0.82575(12) 0.00219(9) 0.0365(3) Uani 1 1 d . .
H13A H 0.2162 0.8213 -0.0465 0.044 Uiso 1 1 calc R .
C14 C 0.23577(9) 0.81769(12) 0.06873(10) 0.0361(3) Uani 1 1 d . .
H14A H 0.1794 0.8073 0.0657 0.043 Uiso 1 1 calc R .
C15 C 0.29585(9) 0.82468(11) 0.13961(9) 0.0312(3) Uani 1 1 d . .
H15A H 0.2804 0.8193 0.1851 0.037 Uiso 1 1 calc R .
C16 C 0.37912(8) 0.83958(10) 0.14521(8) 0.0244(3) Uani 1 1 d . .
C17 C 0.44199(8) 0.84575(10) 0.22524(8) 0.0231(3) Uani 1 1 d . .
H17A H 0.4482 0.7769 0.2482 0.028 Uiso 1 1 calc R .
C18 C 0.64153(8) 0.98934(10) 0.20851(8) 0.0242(3) Uani 1 1 d . .
C19 C 0.68598(8) 1.00493(10) 0.29178(8) 0.0250(3) Uani 1 1 d . .
C20 C 0.71608(9) 0.92679(11) 0.34344(8) 0.0289(3) Uani 1 1 d . .
H20A H 0.7104 0.8596 0.3250 0.035 Uiso 1 1 calc R .
C21 C 0.75422(9) 0.94453(12) 0.42127(9) 0.0324(3) Uani 1 1 d . .
H21A H 0.7736 0.8897 0.4554 0.039 Uiso 1 1 calc R .
C22 C 0.76394(10) 1.04194(13) 0.44896(9) 0.0368(4) Uani 1 1 d . .
C23 C 0.73526(12) 1.12110(13) 0.39791(11) 0.0465(4) Uani 1 1 d . .
H23A H 0.7420 1.1883 0.4163 0.056 Uiso 1 1 calc R .
C24 C 0.69706(11) 1.10283(12) 0.32070(10) 0.0383(4) Uani 1 1 d . .
H24A H 0.6780 1.1578 0.2867 0.046 Uiso 1 1 calc R .
C25 C 0.56034(8) 0.71986(10) 0.16972(7) 0.0214(3) Uani 1 1 d . .
C26 C 0.54401(10) 0.65644(11) 0.10693(8) 0.0303(3) Uani 1 1 d . .
H26A H 0.5260 0.6844 0.0567 0.036 Uiso 1 1 calc R .
C27 C 0.55331(10) 0.55269(11) 0.11545(8) 0.0329(3) Uani 1 1 d . .
H27A H 0.5417 0.5110 0.0712 0.039 Uiso 1 1 calc R .
C28 C 0.57925(9) 0.51006(10) 0.18777(8) 0.0266(3) Uani 1 1 d . .
C29 C 0.59903(10) 0.57356(11) 0.25163(8) 0.0310(3) Uani 1 1 d . .
H29A H 0.6192 0.5457 0.3018 0.037 Uiso 1 1 calc R .
C30 C 0.58965(9) 0.67651(11) 0.24258(8) 0.0282(3) Uani 1 1 d . .
H30A H 0.6034 0.7185 0.2867 0.034 Uiso 1 1 calc R .
C31 C 0.44226(8) 0.89247(11) 0.35713(8) 0.0254(3) Uani 1 1 d . .
H31A H 0.4292 0.9552 0.3811 0.030 Uiso 1 1 calc R .
C32 C 0.53528(9) 0.87468(12) 0.39402(9) 0.0335(3) Uani 1 1 d . .
H32A H 0.5517 0.8128 0.3725 0.040 Uiso 1 1 calc R .
H32B H 0.5665 0.9317 0.3818 0.040 Uiso 1 1 calc R .
C33 C 0.55727(11) 0.86418(13) 0.48097(9) 0.0390(4) Uani 1 1 d . .
H33A H 0.6172 0.8492 0.5030 0.047 Uiso 1 1 calc R .
H33B H 0.5463 0.9286 0.5030 0.047 Uiso 1 1 calc R .
C34 C 0.50765(12) 0.78155(14) 0.50273(10) 0.0454(4) Uani 1 1 d . .
H34A H 0.5210 0.7794 0.5593 0.054 Uiso 1 1 calc R .
H34B H 0.5231 0.7160 0.4856 0.054 Uiso 1 1 calc R .
C35 C 0.41500(12) 0.79877(15) 0.46616(10) 0.0449(4) Uani 1 1 d . .
H35A H 0.3985 0.8606 0.4877 0.054 Uiso 1 1 calc R .
H35B H 0.3841 0.7417 0.4787 0.054 Uiso 1 1 calc R .
C36 C 0.39221(10) 0.80905(13) 0.37889(9) 0.0353(3) Uani 1 1 d . .
H36A H 0.4031 0.7446 0.3567 0.042 Uiso 1 1 calc R .
H36B H 0.3323 0.8242 0.3571 0.042 Uiso 1 1 calc R .
C37 C 0.39310(9) 1.01455(11) 0.24877(8) 0.0282(3) Uani 1 1 d . .
H37A H 0.3801 1.0152 0.1916 0.034 Uiso 1 1 calc R .
C38 C 0.46104(10) 1.09243(12) 0.28084(11) 0.0378(4) Uani 1 1 d . .
H38A H 0.5103 1.0747 0.2655 0.045 Uiso 1 1 calc R .
H38B H 0.4775 1.0919 0.3377 0.045 Uiso 1 1 calc R .
C39 C 0.43126(14) 1.19774(13) 0.25124(13) 0.0518(5) Uani 1 1 d . .
H39A H 0.4754 1.2471 0.2753 0.062 Uiso 1 1 calc R .
H39B H 0.4208 1.2000 0.1950 0.062 Uiso 1 1 calc R .
C40 C 0.35227(13) 1.22725(13) 0.26884(11) 0.0483(4) Uani 1 1 d . .
H40A H 0.3642 1.2331 0.3251 0.058 Uiso 1 1 calc R .
H40B H 0.3331 1.2937 0.2457 0.058 Uiso 1 1 calc R .
C41 C 0.28423(12) 1.15016(14) 0.23752(11) 0.0472(4) Uani 1 1 d . .
H41A H 0.2667 1.1512 0.1807 0.057 Uiso 1 1 calc R .
H41B H 0.2356 1.1680 0.2538 0.057 Uiso 1 1 calc R .
C42 C 0.31340(10) 1.04528(13) 0.26584(10) 0.0382(4) Uani 1 1 d . .
H42A H 0.2690 0.9965 0.2412 0.046 Uiso 1 1 calc R .
H42B H 0.3233 1.0422 0.3220 0.046 Uiso 1 1 calc R .
C43 C 0.55045(12) 0.32221(12) 0.11385(10) 0.0429(4) Uani 1 1 d . .
H43A H 0.5524 0.2489 0.1197 0.064 Uiso 1 1 calc R .
H43B H 0.5852 0.3426 0.0825 0.064 Uiso 1 1 calc R .
H43C H 0.4931 0.3434 0.0886 0.064 Uiso 1 1 calc R .
C44 C 0.82856(16) 0.9547(2) 0.59399(11) 0.0664(6) Uani 1 1 d . .
H44A H 0.8541 0.9652 0.6493 0.100 Uiso 1 1 calc R .
H44B H 0.8654 0.9136 0.5743 0.100 Uiso 1 1 calc R .
H44C H 0.7753 0.9200 0.5847 0.100 Uiso 1 1 calc R .
C1A C 0.4648(2) 0.5033(2) 0.4624(2) 0.0524(7) Uani 0.716(3) 1 d P 1
H1AA H 0.4221 0.4528 0.4627 0.063 Uiso 0.716(3) 1 calc PR 1
H1AC H 0.4388 0.5706 0.4584 0.063 Uiso 0.716(3) 1 calc PR 1
C3A C 0.4242(9) 0.4958(8) 0.3174(5) 0.0732(19) Uani 0.716(3) 1 d P 1
H3AA H 0.4449 0.4746 0.2754 0.110 Uiso 0.716(3) 1 calc PR 1
H3AB H 0.4059 0.5659 0.3095 0.110 Uiso 0.716(3) 1 calc PR 1
H3AC H 0.3774 0.4530 0.3181 0.110 Uiso 0.716(3) 1 calc PR 1
C2A C 0.49261(19) 0.4862(3) 0.3929(2) 0.0655(8) Uani 0.716(3) 1 d P 1
H2AA H 0.5170 0.4181 0.3963 0.079 Uiso 0.716(3) 1 calc PR 1
H2AB H 0.5368 0.5352 0.3938 0.079 Uiso 0.716(3) 1 calc PR 1
C1B C 0.5028(5) 0.4976(6) 0.4604(6) 0.0524(7) Uani 0.284(3) 1 d PD 2
H1BA H 0.5264 0.4317 0.4531 0.063 Uiso 0.284(3) 1 calc PR 2
H1BB H 0.5415 0.5504 0.4546 0.063 Uiso 0.284(3) 1 calc PR 2
C3B C 0.429(3) 0.517(3) 0.3173(12) 0.0732(19) Uani 0.284(3) 1 d PD 2
H3BA H 0.3736 0.5202 0.2789 0.110 Uiso 0.284(3) 1 calc PR 2
H3BB H 0.4584 0.4580 0.3081 0.110 Uiso 0.284(3) 1 calc PR 2
H3BC H 0.4600 0.5781 0.3134 0.110 Uiso 0.284(3) 1 calc PR 2
C2B C 0.4197(4) 0.5114(7) 0.3971(5) 0.0655(8) Uani 0.284(3) 1 d PD 2
H2BA H 0.3829 0.4543 0.3989 0.079 Uiso 0.284(3) 1 calc PR 2
H2BB H 0.3930 0.5737 0.4073 0.079 Uiso 0.284(3) 1 calc PR 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'
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'
S S 0.1246 0.1234 '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
C28 S1 C43 104.90(8) . .
C1 O1 C17 117.19(9) . .
C17 N1 C37 118.38(11) . .
C17 N1 C31 119.55(11) . .
C37 N1 C31 116.97(11) . .
O1 C1 C10 109.44(10) . .
O1 C1 C25 111.54(10) . .
C10 C1 C25 110.21(10) . .
O1 C1 C2 103.60(10) . .
C10 C1 C2 112.99(11) . .
C25 C1 C2 108.93(10) . .
C22 S2 C44 103.85(9) . .
C3 C2 C18 108.92(11) . .
C3 C2 C1 113.20(11) . .
C18 C2 C1 111.08(10) . .
C3 C2 H2A 107.8 . .
C18 C2 H2A 107.8 . .
C1 C2 H2A 107.8 . .
C4 C3 C8 119.61(13) . .
C4 C3 C2 120.00(12) . .
C8 C3 C2 120.26(12) . .
C5 C4 C3 120.58(14) . .
C5 C4 H4A 119.7 . .
C3 C4 H4A 119.7 . .
C6 C5 C4 120.06(15) . .
C6 C5 H5A 120.0 . .
C4 C5 H5A 120.0 . .
C5 C6 C7 119.88(15) . .
C5 C6 H6A 120.1 . .
C7 C6 H6A 120.1 . .
C6 C7 C8 120.61(15) . .
C6 C7 H7A 119.7 . .
C8 C7 H7A 119.7 . .
C7 C8 C3 119.25(13) . .
C7 C8 C9 121.11(13) . .
C3 C8 C9 119.64(12) . .
C10 C9 C8 122.68(12) . .
C10 C9 H9A 118.7 . .
C8 C9 H9A 118.7 . .
C9 C10 C11 123.84(12) . .
C9 C10 C1 121.21(12) . .
C11 C10 C1 114.76(11) . .
C16 C11 C12 118.95(13) . .
C16 C11 C10 119.82(12) . .
C12 C11 C10 121.23(13) . .
C13 C12 C11 120.64(14) . .
C13 C12 H12A 119.7 . .
C11 C12 H12A 119.7 . .
C12 C13 C14 120.05(14) . .
C12 C13 H13A 120.0 . .
C14 C13 H13A 120.0 . .
C15 C14 C13 120.04(14) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C14 C15 C16 120.75(14) . .
C14 C15 H15A 119.6 . .
C16 C15 H15A 119.6 . .
C11 C16 C15 119.58(13) . .
C11 C16 C17 122.58(12) . .
C15 C16 C17 117.84(12) . .
N1 C17 O1 110.26(11) . .
N1 C17 C16 111.97(11) . .
O1 C17 C16 110.95(10) . .
N1 C17 H17A 107.8 . .
O1 C17 H17A 107.8 . .
C16 C17 H17A 107.8 . .
O2 C18 C19 120.96(12) . .
O2 C18 C2 120.12(12) . .
C19 C18 C2 118.90(11) . .
C20 C19 C24 117.48(13) . .
C20 C19 C18 123.60(12) . .
C24 C19 C18 118.91(13) . .
C21 C20 C19 121.71(14) . .
C21 C20 H20A 119.1 . .
C19 C20 H20A 119.1 . .
C22 C21 C20 119.97(15) . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C21 C22 C23 119.09(14) . .
C21 C22 S2 123.93(13) . .
C23 C22 S2 116.98(13) . .
C24 C23 C22 120.60(15) . .
C24 C23 H23A 119.7 . .
C22 C23 H23A 119.7 . .
C23 C24 C19 121.15(15) . .
C23 C24 H24A 119.4 . .
C19 C24 H24A 119.4 . .
C26 C25 C30 117.55(12) . .
C26 C25 C1 122.36(12) . .
C30 C25 C1 120.05(12) . .
C25 C26 C27 121.68(13) . .
C25 C26 H26A 119.2 . .
C27 C26 H26A 119.2 . .
C28 C27 C26 120.38(13) . .
C28 C27 H27A 119.8 . .
C26 C27 H27A 119.8 . .
C27 C28 C29 118.47(13) . .
C27 C28 S1 124.75(11) . .
C29 C28 S1 116.78(11) . .
C30 C29 C28 120.68(13) . .
C30 C29 H29A 119.7 . .
C28 C29 H29A 119.7 . .
C29 C30 C25 121.15(13) . .
C29 C30 H30A 119.4 . .
C25 C30 H30A 119.4 . .
N1 C31 C36 111.94(12) . .
N1 C31 C32 115.54(12) . .
C36 C31 C32 110.74(12) . .
N1 C31 H31A 106.0 . .
C36 C31 H31A 106.0 . .
C32 C31 H31A 106.0 . .
C33 C32 C31 111.01(13) . .
C33 C32 H32A 109.4 . .
C31 C32 H32A 109.4 . .
C33 C32 H32B 109.4 . .
C31 C32 H32B 109.4 . .
H32A C32 H32B 108.0 . .
C34 C33 C32 111.52(14) . .
C34 C33 H33A 109.3 . .
C32 C33 H33A 109.3 . .
C34 C33 H33B 109.3 . .
C32 C33 H33B 109.3 . .
H33A C33 H33B 108.0 . .
C33 C34 C35 111.00(14) . .
C33 C34 H34A 109.4 . .
C35 C34 H34A 109.4 . .
C33 C34 H34B 109.4 . .
C35 C34 H34B 109.4 . .
H34A C34 H34B 108.0 . .
C34 C35 C36 111.32(14) . .
C34 C35 H35A 109.4 . .
C36 C35 H35A 109.4 . .
C34 C35 H35B 109.4 . .
C36 C35 H35B 109.4 . .
H35A C35 H35B 108.0 . .
C31 C36 C35 111.01(13) . .
C31 C36 H36A 109.4 . .
C35 C36 H36A 109.4 . .
C31 C36 H36B 109.4 . .
C35 C36 H36B 109.4 . .
H36A C36 H36B 108.0 . .
N1 C37 C38 115.41(12) . .
N1 C37 C42 109.89(12) . .
C38 C37 C42 110.40(12) . .
N1 C37 H37A 106.9 . .
C38 C37 H37A 106.9 . .
C42 C37 H37A 106.9 . .
C37 C38 C39 111.05(15) . .
C37 C38 H38A 109.4 . .
C39 C38 H38A 109.4 . .
C37 C38 H38B 109.4 . .
C39 C38 H38B 109.4 . .
H38A C38 H38B 108.0 . .
C40 C39 C38 112.08(15) . .
C40 C39 H39A 109.2 . .
C38 C39 H39A 109.2 . .
C40 C39 H39B 109.2 . .
C38 C39 H39B 109.2 . .
H39A C39 H39B 107.9 . .
C41 C40 C39 111.20(15) . .
C41 C40 H40A 109.4 . .
C39 C40 H40A 109.4 . .
C41 C40 H40B 109.4 . .
C39 C40 H40B 109.4 . .
H40A C40 H40B 108.0 . .
C40 C41 C42 111.33(14) . .
C40 C41 H41A 109.4 . .
C42 C41 H41A 109.4 . .
C40 C41 H41B 109.4 . .
C42 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
C41 C42 C37 112.93(15) . .
C41 C42 H42A 109.0 . .
C37 C42 H42A 109.0 . .
C41 C42 H42B 109.0 . .
C37 C42 H42B 109.0 . .
H42A C42 H42B 107.8 . .
S1 C43 H43A 109.5 . .
S1 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
S1 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
S2 C44 H44A 109.5 . .
S2 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
S2 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C2A C1A C1A 113.1(4) . 3_666
C2A C1A H1AA 109.0 . .
C1A C1A H1AA 109.0 3_666 .
C2A C1A H1AC 109.0 . .
C1A C1A H1AC 109.0 3_666 .
H1AA C1A H1AC 107.8 . .
C1A C2A C3A 114.1(5) . .
C1A C2A H2AA 108.7 . .
C3A C2A H2AA 108.7 . .
C1A C2A H2AB 108.7 . .
C3A C2A H2AB 108.7 . .
H2AA C2A H2AB 107.6 . .
C1B C1B C2B 114.3(9) 3_666 .
C1B C1B H1BA 108.7 3_666 .
C2B C1B H1BA 108.7 . .
C1B C1B H1BB 108.7 3_666 .
C2B C1B H1BB 108.7 . .
H1BA C1B H1BB 107.6 . .
C2B C3B H3BA 109.5 . .
C2B C3B H3BB 109.5 . .
H3BA C3B H3BB 109.5 . .
C2B C3B H3BC 109.5 . .
H3BA C3B H3BC 109.5 . .
H3BB C3B H3BC 109.5 . .
C3B C2B C1B 112.9(18) . .
C3B C2B H2BA 109.0 . .
C1B C2B H2BA 109.0 . .
C3B C2B H2BB 109.0 . .
C1B C2B H2BB 109.0 . .
H2BA C2B H2BB 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C28 1.7622(14) .
S1 C43 1.7837(17) .
O1 C1 1.4400(15) .
O1 C17 1.4613(15) .
N1 C17 1.4197(17) .
N1 C37 1.4647(18) .
N1 C31 1.4652(17) .
C1 C10 1.5137(17) .
C1 C25 1.5352(18) .
C1 C2 1.5579(18) .
S2 C22 1.7591(16) .
S2 C44 1.787(3) .
C2 C3 1.5114(18) .
C2 C18 1.5438(18) .
C2 H2A 1.0000 .
O2 C18 1.2157(17) .
C3 C4 1.387(2) .
C3 C8 1.3984(19) .
C4 C5 1.385(2) .
C4 H4A 0.9500 .
C5 C6 1.382(2) .
C5 H5A 0.9500 .
C6 C7 1.384(2) .
C6 H6A 0.9500 .
C7 C8 1.395(2) .
C7 H7A 0.9500 .
C8 C9 1.4542(19) .
C9 C10 1.3368(19) .
C9 H9A 0.9500 .
C10 C11 1.4722(18) .
C11 C16 1.3948(19) .
C11 C12 1.4095(19) .
C12 C13 1.382(2) .
C12 H12A 0.9500 .
C13 C14 1.384(2) .
C13 H13A 0.9500 .
C14 C15 1.381(2) .
C14 H14A 0.9500 .
C15 C16 1.3983(19) .
C15 H15A 0.9500 .
C16 C17 1.5225(18) .
C17 H17A 1.0000 .
C18 C19 1.4901(19) .
C19 C20 1.391(2) .
C19 C24 1.396(2) .
C20 C21 1.390(2) .
C20 H20A 0.9500 .
C21 C22 1.382(2) .
C21 H21A 0.9500 .
C22 C23 1.391(3) .
C23 C24 1.381(2) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.3828(19) .
C25 C30 1.3953(19) .
C26 C27 1.392(2) .
C26 H26A 0.9500 .
C27 C28 1.381(2) .
C27 H27A 0.9500 .
C28 C29 1.396(2) .
C29 C30 1.383(2) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C36 1.524(2) .
C31 C32 1.529(2) .
C31 H31A 1.0000 .
C32 C33 1.525(2) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.511(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.522(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.529(2) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.525(2) .
C37 C42 1.535(2) .
C37 H37A 1.0000 .
C38 C39 1.530(2) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.524(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.517(3) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.517(2) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C1A C2A 1.505(5) .
C1A C1A 1.520(7) 3_666
C1A H1AA 0.9900 .
C1A H1AC 0.9900 .
C3A C2A 1.509(13) .
C3A H3AA 0.9800 .
C3A H3AB 0.9800 .
C3A H3AC 0.9800 .
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
C1B C1B 1.49(2) 3_666
C1B C2B 1.530(8) .
C1B H1BA 0.9900 .
C1B H1BB 0.9900 .
C3B C2B 1.519(10) .
C3B H3BA 0.9800 .
C3B H3BB 0.9800 .
C3B H3BC 0.9800 .
C2B H2BA 0.9900 .
C2B H2BB 0.9900 .
