#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/21/8102161.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_8102161
loop_
_publ_author_name
'Zhang, Guo-Hui'
'Cao, Du-Xia'
'Chen, Hong-Yu'
'Liu, Zhi-Qiang'
_publ_section_title
;
Crystal structure of 6,6',12,12'-tetrabutyl-6,12-dihydroindeno[1,2b]
fluorene, C₃₆H₄₆
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              310
_journal_page_last               312
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C36 H46'
_chemical_formula_sum            'C36 H46'
_chemical_formula_weight         478.73
_chemical_name_systematic
;
6,6',12,12'-tetrabutyl-6,12-dihydroindeno[1,2b]fluorene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                109.770(2)
_cell_angle_beta                 91.533(2)
_cell_angle_gamma                98.890(2)
_cell_formula_units_Z            3
_cell_length_a                   9.3461(10)
_cell_length_b                   13.8709(16)
_cell_length_c                   19.126(2)
_cell_measurement_temperature    298(2)
_cell_volume                     2297.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare,1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12085
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.9800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SMART'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7984
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0738
_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)+(0.0723P)²+0.4812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                6394
_reflns_number_total             7984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2059.cff
_cod_data_source_block           50930bm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               8102161
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.86688(19) 0.33616(14) 0.06055(11) 0.0393(4) Uani 1 2 i d . . .
C2 C 0.8357(2) 0.39917(15) 0.12990(11) 0.0429(5) Uani 1 2 i d . . .
H2A H 0.8114 0.4641 0.1366 0.051 Uiso 1 2 i calc R . .
C3 C 0.84166(19) 0.36323(14) 0.18870(10) 0.0396(4) Uani 1 2 i d . . .
C4 C 0.87744(19) 0.26511(14) 0.17840(10) 0.0387(4) Uani 1 2 i d . . .
C5 C 0.9109(2) 0.20243(15) 0.10918(11) 0.0421(5) Uani 1 2 i d . . .
H5A H 0.9361 0.1378 0.1026 0.050 Uiso 1 2 i calc R . .
C6 C 0.90548(19) 0.23873(14) 0.05051(10) 0.0395(4) Uani 1 2 i d . . .
C7 C 0.8674(2) 0.35190(15) -0.01159(11) 0.0430(5) Uani 1 2 i d . . .
C8 C 0.9103(2) 0.26664(16) -0.06418(11) 0.0480(5) Uani 1 2 i d . . .
C9 C 0.9396(2) 0.18668(16) -0.02955(11) 0.0483(5) Uani 1 2 i d . . .
C10 C 0.8348(2) 0.43364(18) -0.03174(13) 0.0545(6) Uani 1 2 i d . . .
H10A H 0.8052 0.4904 0.0032 0.065 Uiso 1 2 i calc R . .
C11 C 0.8468(3) 0.4295(2) -0.10420(14) 0.0662(7) Uani 1 2 i d . . .
H11A H 0.8250 0.4838 -0.1184 0.079 Uiso 1 2 i calc R . .
C12 C 0.8910(3) 0.3454(2) -0.15603(14) 0.0726(8) Uani 1 2 i d . . .
H12A H 0.8995 0.3436 -0.2048 0.087 Uiso 1 2 i calc R . .
C13 C 0.9228(3) 0.2639(2) -0.13616(13) 0.0663(7) Uani 1 2 i d . . .
H13A H 0.9525 0.2073 -0.1713 0.080 Uiso 1 2 i calc R . .
C14 C 0.8721(2) 0.24748(15) 0.24988(11) 0.0431(5) Uani 1 2 i d . . .
C15 C 0.8319(2) 0.33416(16) 0.30290(11) 0.0465(5) Uani 1 2 i d . . .
C16 C 0.8195(3) 0.33727(19) 0.37515(13) 0.0619(6) Uani 1 2 i d . . .
H16A H 0.7927 0.3948 0.4107 0.074 Uiso 1 2 i calc R . .
C17 C 0.8471(3) 0.2541(2) 0.39439(14) 0.0717(7) Uani 1 2 i d . . .
H17A H 0.8386 0.2556 0.4431 0.086 Uiso 1 2 i calc R . .
C18 C 0.8871(3) 0.1689(2) 0.34215(14) 0.0693(7) Uani 1 2 i d . . .
H18A H 0.9059 0.1136 0.3560 0.083 Uiso 1 2 i calc R . .
C19 C 0.8999(3) 0.16453(18) 0.26960(13) 0.0562(6) Uani 1 2 i d . . .
H19A H 0.9267 0.1067 0.2344 0.067 Uiso 1 2 i calc R . .
C20 C 0.8075(2) 0.41519(16) 0.26874(11) 0.0472(5) Uani 1 2 i d . . .
C21 C 0.9087(3) 0.52070(17) 0.30862(13) 0.0590(6) Uani 1 2 i d . . .
H21A H 0.8944 0.5669 0.2817 0.071 Uiso 1 2 i calc R . .
H21B H 0.8771 0.5505 0.3581 0.071 Uiso 1 2 i calc R . .
C22 C 1.0685(3) 0.52027(19) 0.31688(15) 0.0714(7) Uani 1 2 i d . . .
H22A H 1.1057 0.5019 0.2681 0.086 Uiso 1 2 i calc R . .
H22B H 1.0843 0.4678 0.3379 0.086 Uiso 1 2 i calc R . .
C23 C 1.1519(4) 0.6253(2) 0.3667(2) 0.1037(11) Uani 1 2 i d . . .
H23A H 1.1449 0.6750 0.3418 0.124 Uiso 1 2 i calc R . .
H23B H 1.1034 0.6476 0.4122 0.124 Uiso 1 2 i calc R . .
C24 C 1.3047(4) 0.6309(3) 0.3872(3) 0.1448(17) Uani 1 2 i d . . .
H24A H 1.3460 0.7009 0.4177 0.217 Uiso 1 2 i calc R . .
H24B H 1.3552 0.6103 0.3429 0.217 Uiso 1 2 i calc R . .
H24C H 1.3138 0.5851 0.4145 0.217 Uiso 1 2 i calc R . .
C25 C 0.6489(2) 0.43351(19) 0.27190(13) 0.0603(6) Uani 1 2 i d . . .
H25A H 0.6313 0.4650 0.3238 0.072 Uiso 1 2 i calc R . .
H25B H 0.6381 0.4834 0.2476 0.072 Uiso 1 2 i calc R . .
C26 C 0.5333(2) 0.3389(2) 0.23680(15) 0.0656(7) Uani 1 2 i d . . .
H26A H 0.5399 0.2895 0.2621 0.079 Uiso 1 2 i calc R . .
H26B H 0.5504 0.3058 0.1850 0.079 Uiso 1 2 i calc R . .
C27 C 0.3819(3) 0.3656(3) 0.24077(18) 0.0868(9) Uani 1 2 i d . . .
H27A H 0.3677 0.4024 0.2924 0.104 Uiso 1 2 i calc R . .
H27B H 0.3746 0.4123 0.2134 0.104 Uiso 1 2 i calc R . .
C28 C 0.2641(3) 0.2739(3) 0.2104(2) 0.1113(12) Uani 1 2 i d . . .
H28A H 0.1716 0.2964 0.2150 0.167 Uiso 1 2 i calc R . .
H28B H 0.2692 0.2277 0.2378 0.167 Uiso 1 2 i calc R . .
H28C H 0.2753 0.2382 0.1588 0.167 Uiso 1 2 i calc R . .
C29 C 1.1007(3) 0.17308(18) -0.03278(13) 0.0597(6) Uani 1 2 i d . . .
H29A H 1.1179 0.1279 -0.0054 0.072 Uiso 1 2 i calc R . .
H29B H 1.1179 0.1384 -0.0843 0.072 Uiso 1 2 i calc R . .
C30 C 1.2094(3) 0.2730(2) -0.00170(16) 0.0710(7) Uani 1 2 i d . . .
H30A H 1.1938 0.3170 -0.0302 0.085 Uiso 1 2 i calc R . .
H30B H 1.1896 0.3087 0.0493 0.085 Uiso 1 2 i calc R . .
C31 C 1.3664(3) 0.2615(3) -0.00196(19) 0.0911(10) Uani 1 2 i d . . .
H31A H 1.3842 0.2208 0.0288 0.109 Uiso 1 2 i calc R . .
H31B H 1.3862 0.2233 -0.0524 0.109 Uiso 1 2 i calc R . .
C32 C 1.4691(3) 0.3631(3) 0.0260(3) 0.1299(15) Uani 1 2 i d U . .
H32A H 1.5673 0.3505 0.0249 0.195 Uiso 1 2 i calc R . .
H32B H 1.4513 0.4010 0.0763 0.195 Uiso 1 2 i calc R . .
H32C H 1.4545 0.4030 -0.0051 0.195 Uiso 1 2 i calc R . .
C33 C 0.8398(3) 0.08067(16) -0.06763(12) 0.0590(6) Uani 1 2 i d . . .
H33A H 0.8666 0.0512 -0.1181 0.071 Uiso 1 2 i calc R . .
H33B H 0.8586 0.0344 -0.0414 0.071 Uiso 1 2 i calc R . .
C34 C 0.6789(3) 0.08225(17) -0.07107(13) 0.0618(6) Uani 1 2 i d . . .
H34A H 0.6590 0.1279 -0.0976 0.074 Uiso 1 2 i calc R . .
H34B H 0.6510 0.1111 -0.0207 0.074 Uiso 1 2 i calc R . .
C35 C 0.5864(3) -0.0238(2) -0.10898(15) 0.0812(9) Uani 1 2 i d . . .
H35A H 0.6178 -0.0539 -0.1584 0.097 Uiso 1 2 i calc R . .
H35B H 0.6035 -0.0684 -0.0811 0.097 Uiso 1 2 i calc R . .
C36 C 0.4255(4) -0.0236(3) -0.11615(18) 0.1054(12) Uani 1 2 i d U . .
H36A H 0.3749 -0.0933 -0.1411 0.158 Uiso 1 2 i calc R . .
H36B H 0.4068 0.0193 -0.1445 0.158 Uiso 1 2 i calc R . .
H36C H 0.3921 0.0035 -0.0674 0.158 Uiso 1 2 i calc R . .
C37 C 0.6210(3) 0.98828(18) 0.63719(12) 0.0620(6) Uani 1 2 i d . . .
C38 C 0.5453(3) 0.99045(17) 0.56621(11) 0.0562(6) Uani 1 2 i d . . .
C39 C 0.4013(3) 0.95641(18) 0.54012(12) 0.0593(6) Uani 1 2 i d . . .
H39A H 0.3360 0.9277 0.5666 0.071 Uiso 1 2 i calc R . .
C40 C 0.3559(3) 0.96581(16) 0.47342(11) 0.0548(6) Uani 1 2 i d . . .
C41 C 0.2120(3) 0.93688(18) 0.43205(12) 0.0613(6) Uani 1 2 i d . . .
C42 C 0.0785(3) 0.8928(2) 0.44783(16) 0.0748(7) Uani 1 2 i d . . .
H42A H 0.0704 0.8759 0.4908 0.090 Uiso 1 2 i calc R . .
C43 C -0.0414(4) 0.8746(2) 0.39894(19) 0.0894(9) Uani 1 2 i d . . .
H43A H -0.1312 0.8450 0.4089 0.107 Uiso 1 2 i calc R . .
C44 C -0.0293(4) 0.8998(3) 0.33514(19) 0.0947(10) Uani 1 2 i d . . .
H44A H -0.1113 0.8864 0.3024 0.114 Uiso 1 2 i calc R . .
C45 C 0.1025(4) 0.9446(2) 0.31920(15) 0.0814(8) Uani 1 2 i d . . .
H45A H 0.1094 0.9623 0.2765 0.098 Uiso 1 2 i calc R . .
C46 C 0.2246(3) 0.96270(18) 0.36784(13) 0.0635(7) Uani 1 2 i d . . .
C47 C 0.5534(3) 1.0514(2) 0.70709(12) 0.0704(7) Uani 1 2 i d . . .
H47A H 0.4577 1.0134 0.7082 0.084 Uiso 1 2 i calc R . .
H47B H 0.6122 1.0549 0.7507 0.084 Uiso 1 2 i calc R . .
C48 C 0.5380(3) 1.1608(2) 0.71386(14) 0.0768(8) Uani 1 2 i d . . .
H48A H 0.4793 1.1583 0.6705 0.092 Uiso 1 2 i calc R . .
H48B H 0.6335 1.2000 0.7139 0.092 Uiso 1 2 i calc R . .
C49 C 0.4697(4) 1.2174(2) 0.78313(17) 0.0939(10) Uani 1 2 i d . . .
H49A H 0.3799 1.1739 0.7861 0.113 Uiso 1 2 i calc R . .
H49B H 0.5344 1.2269 0.8263 0.113 Uiso 1 2 i calc R . .
C50 C 0.4372(5) 1.3211(3) 0.7870(2) 0.1345(15) Uani 1 2 i d . . .
H50A H 0.3948 1.3519 0.8327 0.202 Uiso 1 2 i calc R . .
H50B H 0.3703 1.3126 0.7455 0.202 Uiso 1 2 i calc R . .
H50C H 0.5256 1.3656 0.7853 0.202 Uiso 1 2 i calc R . .
C51 C 0.6121(4) 0.8759(2) 0.63600(13) 0.0771(8) Uani 1 2 i d . . .
H51A H 0.6642 0.8779 0.6812 0.093 Uiso 1 2 i calc R A 1
H51B H 0.5110 0.8473 0.6371 0.093 Uiso 1 2 i calc R A 1
C52 C 0.6722(4) 0.8023(2) 0.56967(15) 0.0863(9) Uani 0.59(3) 2 i d P B 1
H52A H 0.6101 0.7916 0.5253 0.104 Uiso 0.59(3) 2 i calc PR B 1
H52B H 0.7676 0.8361 0.5637 0.104 Uiso 0.59(3) 2 i calc PR B 1
C53 C 0.686(2) 0.6976(11) 0.5734(9) 0.100(4) Uani 0.59(3) 2 i d PU B 1
H53A H 0.7536 0.7074 0.6155 0.119 Uiso 0.59(3) 2 i calc PR B 1
H53B H 0.5919 0.6649 0.5824 0.119 Uiso 0.59(3) 2 i calc PR B 1
C54 C 0.735(2) 0.6267(11) 0.5054(10) 0.152(6) Uani 0.59(3) 2 i d P B 1
H54A H 0.7428 0.5620 0.5120 0.228 Uiso 0.59(3) 2 i calc PR B 1
H54B H 0.8287 0.6579 0.4963 0.228 Uiso 0.59(3) 2 i calc PR B 1
H54C H 0.6668 0.6141 0.4637 0.228 Uiso 0.59(3) 2 i calc PR B 1
C52' C 0.6722(4) 0.8023(2) 0.56967(15) 0.0863(9) Uani 0.41(3) 2 i d P B 2
H52C H 0.7776 0.8174 0.5755 0.104 Uiso 0.41(3) 2 i calc PR B 2
H52D H 0.6401 0.8121 0.5243 0.104 Uiso 0.41(3) 2 i calc PR B 2
C53' C 0.619(2) 0.6880(17) 0.5639(12) 0.097(5) Uani 0.41(3) 2 i d P B 2
H53C H 0.6455 0.6808 0.6110 0.117 Uiso 0.41(3) 2 i calc PR B 2
H53D H 0.5136 0.6734 0.5561 0.117 Uiso 0.41(3) 2 i calc PR B 2
C54' C 0.676(3) 0.612(2) 0.5053(14) 0.139(8) Uani 0.41(3) 2 i d PU B 2
H54D H 0.6404 0.5439 0.5066 0.208 Uiso 0.41(3) 2 i calc PR B 2
H54E H 0.7800 0.6259 0.5122 0.208 Uiso 0.41(3) 2 i calc PR B 2
H54F H 0.6449 0.6154 0.4581 0.208 Uiso 0.41(3) 2 i calc PR B 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'
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
C2 C1 C6 120.96(18) . . ?
C2 C1 C7 130.89(18) . . ?
C6 C1 C7 108.16(17) . . ?
C3 C2 C1 118.35(18) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C2 C3 C4 120.73(18) . . ?
C2 C3 C20 128.46(18) . . ?
C4 C3 C20 110.76(17) . . ?
C5 C4 C3 121.04(18) . . ?
C5 C4 C14 130.58(18) . . ?
C3 C4 C14 108.38(16) . . ?
C6 C5 C4 118.12(18) . . ?
C6 C5 H5A 120.9 . . ?
C4 C5 H5A 120.9 . . ?
C5 C6 C1 120.79(18) . . ?
C5 C6 C9 128.34(18) . . ?
C1 C6 C9 110.87(17) . . ?
C10 C7 C8 120.3(2) . . ?
C10 C7 C1 130.91(19) . . ?
C8 C7 C1 108.75(18) . . ?
C13 C8 C7 120.0(2) . . ?
C13 C8 C9 128.9(2) . . ?
C7 C8 C9 111.06(17) . . ?
C6 C9 C8 101.12(16) . . ?
C6 C9 C33 111.92(17) . . ?
C8 C9 C33 111.80(18) . . ?
C6 C9 C29 110.86(17) . . ?
C8 C9 C29 110.87(17) . . ?
C33 C9 C29 110.02(18) . . ?
C11 C10 C7 119.0(2) . . ?
C11 C10 H10A 120.5 . . ?
C7 C10 H10A 120.5 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C8 C13 C12 119.6(2) . . ?
C8 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C19 C14 C15 120.3(2) . . ?
C19 C14 C4 131.22(19) . . ?
C15 C14 C4 108.46(18) . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 C20 129.0(2) . . ?
C14 C15 C20 111.04(18) . . ?
C15 C16 C17 119.3(2) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 120.8(2) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C18 C19 C14 119.0(2) . . ?
C18 C19 H19A 120.5 . . ?
C14 C19 H19A 120.5 . . ?
C15 C20 C3 101.35(16) . . ?
C15 C20 C25 111.49(17) . . ?
C3 C20 C25 111.02(17) . . ?
C15 C20 C21 111.77(18) . . ?
C3 C20 C21 112.77(17) . . ?
C25 C20 C21 108.37(18) . . ?
C22 C21 C20 117.63(19) . . ?
C22 C21 H21A 107.9 . . ?
C20 C21 H21A 107.9 . . ?
C22 C21 H21B 107.9 . . ?
C20 C21 H21B 107.9 . . ?
H21A C21 H21B 107.2 . . ?
C21 C22 C23 112.0(2) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 117.0(3) . . ?
C24 C23 H23A 108.0 . . ?
C22 C23 H23A 108.0 . . ?
C24 C23 H23B 108.0 . . ?
C22 C23 H23B 108.0 . . ?
H23A C23 H23B 107.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C20 116.31(19) . . ?
C26 C25 H25A 108.2 . . ?
C20 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
C20 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 C27 112.2(2) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 114.0(3) . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C9 114.90(19) . . ?
C30 C29 H29A 108.5 . . ?
C9 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C9 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C31 C30 C29 115.9(2) . . ?
C31 C30 H30A 108.3 . . ?
C29 C30 H30A 108.3 . . ?
C31 C30 H30B 108.3 . . ?
C29 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C32 C31 C30 113.5(3) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C9 116.07(19) . . ?
C34 C33 H33A 108.3 . . ?
C9 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C9 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 C35 113.7(2) . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 114.7(3) . . ?
C36 C35 H35A 108.6 . . ?
C34 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C34 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C46 C37 C38 100.92(19) 2_676 . ?
C46 C37 C51 111.8(2) 2_676 . ?
C38 C37 C51 111.10(19) . . ?
C46 C37 C47 112.8(2) 2_676 . ?
C38 C37 C47 111.2(2) . . ?
C51 C37 C47 108.91(19) . . ?
C39 C38 C40 120.9(2) . 2_676 ?
C39 C38 C37 128.3(2) . . ?
C40 C38 C37 110.8(2) 2_676 . ?
C38 C39 C40 118.5(2) . . ?
C38 C39 H39A 120.8 . . ?
C40 C39 H39A 120.8 . . ?
C39 C40 C38 120.6(2) . 2_676 ?
C39 C40 C41 131.0(2) . . ?
C38 C40 C41 108.4(2) 2_676 . ?
C42 C41 C46 120.7(3) . . ?
C42 C41 C40 131.1(2) . . ?
C46 C41 C40 108.2(2) . . ?
C43 C42 C41 119.0(3) . . ?
C43 C42 H42A 120.5 . . ?
C41 C42 H42A 120.5 . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 H43A 119.7 . . ?
C44 C43 H43A 119.7 . . ?
C43 C44 C45 121.0(3) . . ?
C43 C44 H44A 119.5 . . ?
C45 C44 H44A 119.5 . . ?
C44 C45 C46 119.0(3) . . ?
C44 C45 H45A 120.5 . . ?
C46 C45 H45A 120.5 . . ?
C45 C46 C41 119.7(3) . . ?
C45 C46 C37 128.6(3) . 2_676 ?
C41 C46 C37 111.7(2) . 2_676 ?
C48 C47 C37 116.7(2) . . ?
C48 C47 H47A 108.1 . . ?
C37 C47 H47A 108.1 . . ?
C48 C47 H47B 108.1 . . ?
C37 C47 H47B 108.1 . . ?
H47A C47 H47B 107.3 . . ?
C47 C48 C49 113.7(2) . . ?
C47 C48 H48A 108.8 . . ?
C49 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
C49 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C50 C49 C48 114.9(3) . . ?
C50 C49 H49A 108.5 . . ?
C48 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
C48 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C37 115.7(2) . . ?
C52 C51 H51A 108.3 . . ?
C37 C51 H51A 108.3 . . ?
C52 C51 H51B 108.3 . . ?
C37 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C53 C52 C51 116.4(6) . . ?
C53 C52 H52A 108.2 . . ?
C51 C52 H52A 108.2 . . ?
C53 C52 H52B 108.2 . . ?
C51 C52 H52B 108.2 . . ?
H52A C52 H52B 107.3 . . ?
C54 C53 C52 114.1(12) . . ?
C54 C53 H53A 108.7 . . ?
C52 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C54' C53' H53C 108.6 . . ?
C54' C53' H53D 108.6 . . ?
H53C C53' H53D 107.6 . . ?
C53' C54' H54D 109.5 . . ?
C53' C54' H54E 109.5 . . ?
H54D C54' H54E 109.5 . . ?
C53' C54' H54F 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
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 C2 1.387(3) . ?
C1 C6 1.404(3) . ?
C1 C7 1.468(3) . ?
C2 C3 1.379(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.402(3) . ?
C3 C20 1.522(3) . ?
C4 C5 1.391(3) . ?
C4 C14 1.469(3) . ?
C5 C6 1.379(3) . ?
C5 H5A 0.9300 . ?
C6 C9 1.522(3) . ?
C7 C10 1.387(3) . ?
C7 C8 1.391(3) . ?
C8 C13 1.373(3) . ?
C8 C9 1.525(3) . ?
C9 C33 1.542(3) . ?
C9 C29 1.546(3) . ?
C10 C11 1.376(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.378(4) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C19 1.384(3) . ?
C14 C15 1.396(3) . ?
C15 C16 1.377(3) . ?
C15 C20 1.520(3) . ?
C16 C17 1.381(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.376(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.377(3) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C25 1.542(3) . ?
C20 C21 1.548(3) . ?
C21 C22 1.499(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.519(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.454(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.506(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.514(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.484(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.510(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.500(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.496(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.508(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.513(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.508(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C46 1.517(4) 2_676 ?
C37 C38 1.526(3) . ?
C37 C51 1.541(3) . ?
C37 C47 1.543(3) . ?
C38 C39 1.375(3) . ?
C38 C40 1.404(3) 2_676 ?
C39 C40 1.388(3) . ?
C39 H39A 0.9300 . ?
C40 C38 1.404(3) 2_676 ?
C40 C41 1.468(3) . ?
C41 C42 1.389(4) . ?
C41 C46 1.394(3) . ?
C42 C43 1.375(4) . ?
C42 H42A 0.9300 . ?
C43 C44 1.381(5) . ?
C43 H43A 0.9300 . ?
C44 C45 1.382(4) . ?
C44 H44A 0.9300 . ?
C45 C46 1.388(4) . ?
C45 H45A 0.9300 . ?
C46 C37 1.517(4) 2_676 ?
C47 C48 1.508(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.509(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.494(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.518(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.502(16) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.48(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C53' C54' 1.43(3) . ?
C53' H53C 0.9700 . ?
C53' H53D 0.9700 . ?
C54' H54D 0.9600 . ?
C54' H54E 0.9600 . ?
C54' H54F 0.9600 . ?
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
C6 C1 C2 C3 -0.9(3) . . . . ?
C7 C1 C2 C3 178.93(18) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C1 C2 C3 C20 -177.68(18) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C20 C3 C4 C5 179.11(17) . . . . ?
C2 C3 C4 C14 -178.81(17) . . . . ?
C20 C3 C4 C14 -1.1(2) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C14 C4 C5 C6 179.17(18) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C6 C9 178.70(18) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
C7 C1 C6 C5 -178.66(17) . . . . ?
C2 C1 C6 C9 -177.90(17) . . . . ?
C7 C1 C6 C9 2.3(2) . . . . ?
C2 C1 C7 C10 -1.1(3) . . . . ?
C6 C1 C7 C10 178.68(19) . . . . ?
C2 C1 C7 C8 178.33(19) . . . . ?
C6 C1 C7 C8 -1.9(2) . . . . ?
C10 C7 C8 C13 1.1(3) . . . . ?
C1 C7 C8 C13 -178.46(19) . . . . ?
C10 C7 C8 C9 -179.74(17) . . . . ?
C1 C7 C8 C9 0.7(2) . . . . ?
C5 C6 C9 C8 179.28(19) . . . . ?
C1 C6 C9 C8 -1.7(2) . . . . ?
C5 C6 C9 C33 60.1(3) . . . . ?
C1 C6 C9 C33 -120.88(19) . . . . ?
C5 C6 C9 C29 -63.1(3) . . . . ?
C1 C6 C9 C29 115.87(19) . . . . ?
C13 C8 C9 C6 179.7(2) . . . . ?
C7 C8 C9 C6 0.6(2) . . . . ?
C13 C8 C9 C33 -61.1(3) . . . . ?
C7 C8 C9 C33 119.79(19) . . . . ?
C13 C8 C9 C29 62.1(3) . . . . ?
C7 C8 C9 C29 -117.04(19) . . . . ?
C8 C7 C10 C11 -0.6(3) . . . . ?
C1 C7 C10 C11 178.8(2) . . . . ?
C7 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C7 C8 C13 C12 -0.7(3) . . . . ?
C9 C8 C13 C12 -179.8(2) . . . . ?
C11 C12 C13 C8 0.0(4) . . . . ?
C5 C4 C14 C19 0.8(4) . . . . ?
C3 C4 C14 C19 -179.0(2) . . . . ?
C5 C4 C14 C15 -179.69(19) . . . . ?
C3 C4 C14 C15 0.5(2) . . . . ?
C19 C14 C15 C16 -0.2(3) . . . . ?
C4 C14 C15 C16 -179.77(19) . . . . ?
C19 C14 C15 C20 179.83(18) . . . . ?
C4 C14 C15 C20 0.2(2) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C20 C15 C16 C17 -180.0(2) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C14 0.2(4) . . . . ?
C15 C14 C19 C18 0.1(3) . . . . ?
C4 C14 C19 C18 179.6(2) . . . . ?
C16 C15 C20 C3 179.2(2) . . . . ?
C14 C15 C20 C3 -0.8(2) . . . . ?
C16 C15 C20 C25 -62.6(3) . . . . ?
C14 C15 C20 C25 117.36(19) . . . . ?
C16 C15 C20 C21 58.8(3) . . . . ?
C14 C15 C20 C21 -121.17(19) . . . . ?
C2 C3 C20 C15 178.66(19) . . . . ?
C4 C3 C20 C15 1.2(2) . . . . ?
C2 C3 C20 C25 60.1(3) . . . . ?
C4 C3 C20 C25 -117.36(19) . . . . ?
C2 C3 C20 C21 -61.7(3) . . . . ?
C4 C3 C20 C21 120.80(19) . . . . ?
C15 C20 C21 C22 52.7(3) . . . . ?
C3 C20 C21 C22 -60.7(3) . . . . ?
C25 C20 C21 C22 175.9(2) . . . . ?
C20 C21 C22 C23 -171.5(2) . . . . ?
C21 C22 C23 C24 171.9(3) . . . . ?
C15 C20 C25 C26 -55.6(3) . . . . ?
C3 C20 C25 C26 56.6(3) . . . . ?
C21 C20 C25 C26 -179.0(2) . . . . ?
C20 C25 C26 C27 -178.3(2) . . . . ?
C25 C26 C27 C28 -176.9(3) . . . . ?
C6 C9 C29 C30 -59.6(3) . . . . ?
C8 C9 C29 C30 51.9(3) . . . . ?
C33 C9 C29 C30 176.1(2) . . . . ?
C9 C29 C30 C31 178.1(2) . . . . ?
C29 C30 C31 C32 177.2(3) . . . . ?
C6 C9 C33 C34 58.2(3) . . . . ?
C8 C9 C33 C34 -54.4(3) . . . . ?
C29 C9 C33 C34 -178.03(19) . . . . ?
C9 C33 C34 C35 -179.99(19) . . . . ?
C33 C34 C35 C36 -177.4(2) . . . . ?
C46 C37 C38 C39 -179.6(2) 2_676 . . . ?
C51 C37 C38 C39 61.8(3) . . . . ?
C47 C37 C38 C39 -59.7(3) . . . . ?
C46 C37 C38 C40 0.3(2) 2_676 . . 2_676 ?
C51 C37 C38 C40 -118.3(2) . . . 2_676 ?
C47 C37 C38 C40 120.2(2) . . . 2_676 ?
C40 C38 C39 C40 0.3(4) 2_676 . . . ?
C37 C38 C39 C40 -179.8(2) . . . . ?
C38 C39 C40 C38 -0.3(4) . . . 2_676 ?
C38 C39 C40 C41 179.9(2) . . . . ?
C39 C40 C41 C42 1.0(4) . . . . ?
C38 C40 C41 C42 -178.9(2) 2_676 . . . ?
C39 C40 C41 C46 -179.9(2) . . . . ?
C38 C40 C41 C46 0.3(3) 2_676 . . . ?
C46 C41 C42 C43 0.2(4) . . . . ?
C40 C41 C42 C43 179.3(2) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
C42 C43 C44 C45 -0.5(5) . . . . ?
C43 C44 C45 C46 1.0(4) . . . . ?
C44 C45 C46 C41 -0.8(4) . . . . ?
C44 C45 C46 C37 -179.1(2) . . . 2_676 ?
C42 C41 C46 C45 0.2(4) . . . . ?
C40 C41 C46 C45 -179.0(2) . . . . ?
C42 C41 C46 C37 178.7(2) . . . 2_676 ?
C40 C41 C46 C37 -0.5(3) . . . 2_676 ?
C46 C37 C47 C48 61.4(3) 2_676 . . . ?
C38 C37 C47 C48 -51.1(3) . . . . ?
C51 C37 C47 C48 -173.8(2) . . . . ?
C37 C47 C48 C49 179.4(2) . . . . ?
C47 C48 C49 C50 -173.2(3) . . . . ?
C46 C37 C51 C52 -55.7(3) 2_676 . . . ?
C38 C37 C51 C52 56.2(3) . . . . ?
C47 C37 C51 C52 179.0(2) . . . . ?
C37 C51 C52 C53 170.8(8) . . . . ?
C51 C52 C53 C54 176.1(9) . . . . ?
