#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/92/7229295.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_7229295
loop_
_publ_author_name
'Hempe, M.'
'Reggelin, M.'
_publ_section_title
;
 Molecular packing and morphological stability of
 dihydro-indeno[1,2-b]fluorenes in the context of their substitution
 pattern
;
_journal_issue                   75
_journal_name_full               'RSC Adv.'
_journal_page_first              47183
_journal_paper_doi               10.1039/C7RA09401A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C36 H46'
_chemical_formula_sum            'C36 H46'
_chemical_formula_weight         478.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-08-14 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                109.98(3)
_cell_angle_beta                 91.28(2)
_cell_angle_gamma                98.95(2)
_cell_formula_units_Z            3
_cell_length_a                   9.350(3)
_cell_length_b                   13.930(4)
_cell_length_c                   19.084(4)
_cell_measurement_reflns_used    2435
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.57
_cell_volume                     2299.9(12)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction Ltd., 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type
;  
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer 
with Sapphire CCD Detector.
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega scans.
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14076
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.183
_diffrn_reflns_theta_min         2.570
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_description       rod
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7983
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+5.2253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4287
_reflns_number_total             7983
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra09401a2.cif
_cod_data_source_block           1327m
_cod_database_code               7229295
_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   0.980
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.6325(3) 0.1482(3) 0.51118(19) 0.0430(8) Uani 1 1 d . .
C2 C 0.6644(4) 0.0663(3) 0.5317(2) 0.0537(10) Uani 1 1 d . .
H2 H 0.6932 0.0093 0.4964 0.064 Uiso 1 1 calc R U
C3 C 0.6531(4) 0.0707(3) 0.6043(2) 0.0650(11) Uani 1 1 d . .
H3 H 0.6753 0.0168 0.6185 0.078 Uiso 1 1 calc R U
C4 C 0.6088(5) 0.1545(4) 0.6560(2) 0.0722(13) Uani 1 1 d . .
H4 H 0.5998 0.1563 0.7049 0.087 Uiso 1 1 calc R U
C5 C 0.5775(4) 0.2366(3) 0.6363(2) 0.0634(11) Uani 1 1 d . .
H5 H 0.5485 0.2933 0.6717 0.076 Uiso 1 1 calc R U
C6 C 0.5899(4) 0.2335(3) 0.56406(19) 0.0481(9) Uani 1 1 d . .
C7 C 0.5606(4) 0.3133(3) 0.52968(18) 0.0460(9) Uani 1 1 d . .
C8 C 0.5944(3) 0.2615(2) 0.44958(18) 0.0397(8) Uani 1 1 d . .
C9 C 0.5897(3) 0.2969(2) 0.39065(18) 0.0416(8) Uani 1 1 d . .
H9 H 0.5650 0.3614 0.3974 0.050 Uiso 1 1 calc R U
C10 C 0.6223(3) 0.2350(2) 0.32138(18) 0.0383(8) Uani 1 1 d . .
C11 C 0.6280(3) 0.2519(3) 0.25028(19) 0.0432(8) Uani 1 1 d . .
C12 C 0.6003(4) 0.3352(3) 0.2304(2) 0.0567(10) Uani 1 1 d . .
H12 H 0.5736 0.3930 0.2658 0.068 Uiso 1 1 calc R U
C13 C 0.6129(5) 0.3305(3) 0.1576(2) 0.0713(12) Uani 1 1 d . .
H13 H 0.5945 0.3856 0.1437 0.086 Uiso 1 1 calc R U
C14 C 0.6523(5) 0.2457(4) 0.1054(2) 0.0718(12) Uani 1 1 d . .
H14 H 0.6606 0.2436 0.0565 0.086 Uiso 1 1 calc R U
C15 C 0.6802(4) 0.1625(3) 0.1250(2) 0.0621(11) Uani 1 1 d . .
H15 H 0.7067 0.1050 0.0893 0.075 Uiso 1 1 calc R U
C16 C 0.6682(4) 0.1660(3) 0.19716(19) 0.0461(9) Uani 1 1 d . .
C17 C 0.6922(4) 0.0847(3) 0.23125(19) 0.0466(9) Uani 1 1 d . .
C18 C 0.6586(3) 0.1369(3) 0.31136(18) 0.0403(8) Uani 1 1 d . .
C19 C 0.6641(3) 0.1008(3) 0.37012(19) 0.0431(8) Uani 1 1 d . .
H19 H 0.6882 0.0361 0.3633 0.052 Uiso 1 1 calc R U
C20 C 0.6328(3) 0.1640(2) 0.43955(18) 0.0377(8) Uani 1 1 d . .
C21 C 0.3993(4) 0.3273(3) 0.5329(2) 0.0591(10) Uani 1 1 d . .
H21A H 0.3817 0.3622 0.5846 0.071 Uiso 1 1 calc R U
H21B H 0.3824 0.3719 0.5053 0.071 Uiso 1 1 calc R U
C22 C 0.2909(4) 0.2268(3) 0.5017(3) 0.0710(12) Uani 1 1 d . .
H22A H 0.3109 0.1909 0.4506 0.085 Uiso 1 1 calc R U
H22B H 0.3062 0.1832 0.5304 0.085 Uiso 1 1 calc R U
C23 C 0.1341(5) 0.2388(4) 0.5022(3) 0.0947(16) Uani 1 1 d . .
H23A H 0.1140 0.2769 0.5529 0.114 Uiso 1 1 calc R U
H23B H 0.1166 0.2794 0.4714 0.114 Uiso 1 1 calc R U
C24 C 0.0309(5) 0.1363(5) 0.4736(4) 0.133(2) Uani 1 1 d . .
H24A H -0.0671 0.1485 0.4715 0.200 Uiso 1 1 calc R U
H24B H 0.0407 0.0986 0.5067 0.200 Uiso 1 1 calc R U
H24C H 0.0535 0.0965 0.4245 0.200 Uiso 1 1 calc R U
C25 C 0.6597(4) 0.4195(3) 0.5676(2) 0.0576(10) Uani 1 1 d . .
H25A H 0.6411 0.4651 0.5410 0.069 Uiso 1 1 calc R U
H25B H 0.6327 0.4494 0.6183 0.069 Uiso 1 1 calc R U
C26 C 0.8214(4) 0.4175(3) 0.5709(2) 0.0628(11) Uani 1 1 d . .
H26A H 0.8498 0.3885 0.5204 0.075 Uiso 1 1 calc R U
H26B H 0.8412 0.3724 0.5977 0.075 Uiso 1 1 calc R U
C27 C 0.9131(5) 0.5246(3) 0.6092(2) 0.0816(14) Uani 1 1 d . .
H27A H 0.8964 0.5686 0.5810 0.098 Uiso 1 1 calc R U
H27B H 0.8811 0.5548 0.6587 0.098 Uiso 1 1 calc R U
C28 C 1.0745(6) 0.5237(4) 0.6164(3) 0.1090(19) Uani 1 1 d . .
H28A H 1.1257 0.5935 0.6395 0.164 Uiso 1 1 calc R U
H28B H 1.1072 0.4937 0.5676 0.164 Uiso 1 1 calc R U
H28C H 1.0928 0.4835 0.6465 0.164 Uiso 1 1 calc R U
C29 C 0.8513(4) 0.0665(3) 0.2282(2) 0.0597(11) Uani 1 1 d . .
H29A H 0.8622 0.0175 0.2530 0.072 Uiso 1 1 calc R U
H29B H 0.8695 0.0345 0.1762 0.072 Uiso 1 1 calc R U
C30 C 0.9666(4) 0.1620(3) 0.2633(2) 0.0643(11) Uani 1 1 d . .
H30A H 0.9492 0.1956 0.3152 0.077 Uiso 1 1 calc R U
H30B H 0.9603 0.2106 0.2375 0.077 Uiso 1 1 calc R U
C31 C 1.1184(4) 0.1345(4) 0.2592(3) 0.0901(16) Uani 1 1 d . .
H31A H 1.1252 0.0882 0.2868 0.108 Uiso 1 1 calc R U
H31B H 1.1332 0.0978 0.2074 0.108 Uiso 1 1 calc R U
C32 C 1.2360(5) 0.2270(5) 0.2901(3) 0.114(2) Uani 1 1 d . .
H32A H 1.3285 0.2048 0.2878 0.171 Uiso 1 1 calc R U
H32B H 1.2215 0.2644 0.3412 0.171 Uiso 1 1 calc R U
H32C H 1.2337 0.2713 0.2612 0.171 Uiso 1 1 calc R U
C33 C 0.5918(4) -0.0203(3) 0.1916(2) 0.0594(10) Uani 1 1 d . .
H33A H 0.6233 -0.0503 0.1419 0.071 Uiso 1 1 calc R U
H33B H 0.6061 -0.0662 0.2186 0.071 Uiso 1 1 calc R U
C34 C 0.4310(4) -0.0196(3) 0.1837(2) 0.0713(12) Uani 1 1 d . .
H34A H 0.4152 0.0326 0.1627 0.086 Uiso 1 1 calc R U
H34B H 0.3939 -0.0012 0.2328 0.086 Uiso 1 1 calc R U
C35 C 0.3481(6) -0.1252(4) 0.1335(3) 0.1075(19) Uani 1 1 d . .
H35A H 0.3975 -0.1478 0.0881 0.129 Uiso 1 1 calc R U
H35B H 0.3542 -0.1744 0.1588 0.129 Uiso 1 1 calc R U
C36 C 0.1967(7) -0.1308(5) 0.1126(4) 0.147(3) Uani 1 1 d . .
H36A H 0.1558 -0.2007 0.0819 0.220 Uiso 1 1 calc R U
H36B H 0.1884 -0.0853 0.0851 0.220 Uiso 1 1 calc R U
H36C H 0.1453 -0.1102 0.1568 0.220 Uiso 1 1 calc R U
C37 C 0.2883(5) 0.5631(3) 0.0681(2) 0.0612(11) Uani 1 1 d . .
C38 C 0.4208(5) 0.6065(3) 0.0519(3) 0.0760(13) Uani 1 1 d . .
H38 H 0.4290 0.6227 0.0086 0.091 Uiso 1 1 calc R U
C39 C 0.5417(6) 0.6256(4) 0.1014(3) 0.0908(15) Uani 1 1 d . .
H39 H 0.6315 0.6556 0.0917 0.109 Uiso 1 1 calc R U
C40 C 0.5288(6) 0.6002(4) 0.1648(3) 0.0938(16) Uani 1 1 d . .
H40 H 0.6105 0.6136 0.1977 0.113 Uiso 1 1 calc R U
C41 C 0.3973(6) 0.5551(4) 0.1808(2) 0.0810(14) Uani 1 1 d . .
H41 H 0.3909 0.5370 0.2234 0.097 Uiso 1 1 calc R U
C42 C 0.2746(5) 0.5372(3) 0.1325(2) 0.0639(11) Uani 1 1 d . .
C43 C 0.1206(5) 0.4879(3) 0.1369(2) 0.0639(11) Uani 1 1 d . .
C44 C 0.0454(5) 0.4901(3) 0.0660(2) 0.0588(10) Uani 1 1 d . .
C45 C -0.0991(5) 0.4562(3) 0.0400(2) 0.0624(11) Uani 1 1 d . .
H45 H -0.1646 0.4277 0.0666 0.075 Uiso 1 1 calc R U
C46 C 0.1444(4) 0.5345(3) 0.0266(2) 0.0567(10) Uani 1 1 d . .
C47 C 0.1119(6) 0.3754(3) 0.1356(2) 0.0789(14) Uani 1 1 d . .
H47A H 0.1638 0.3777 0.1809 0.095 Uiso 1 1 calc R U
H47B H 0.0109 0.3467 0.1368 0.095 Uiso 1 1 calc R U
C48 C 0.1727(6) 0.3021(3) 0.0688(2) 0.0891(15) Uani 1 1 d . U
H48A H 0.1226 0.3002 0.0232 0.107 Uiso 1 1 calc R U
H48B H 0.2747 0.3289 0.0683 0.107 Uiso 1 1 calc R U
C49 C 0.1576(8) 0.1930(4) 0.0698(3) 0.129(2) Uani 1 1 d . U
H49A H 0.2111 0.1946 0.1145 0.155 Uiso 1 1 calc R U
H49B H 0.0561 0.1673 0.0725 0.155 Uiso 1 1 calc R U
C50 C 0.2111(9) 0.1211(5) 0.0038(4) 0.173(3) Uani 1 1 d . U
H50A H 0.1965 0.0529 0.0068 0.259 Uiso 1 1 calc R U
H50B H 0.3128 0.1442 0.0022 0.259 Uiso 1 1 calc R U
H50C H 0.1589 0.1193 -0.0406 0.259 Uiso 1 1 calc R U
C51 C 0.0528(5) 0.5513(3) 0.2072(2) 0.0722(12) Uani 1 1 d . .
H51A H -0.0429 0.5136 0.2084 0.087 Uiso 1 1 calc R U
H51B H 0.1115 0.5551 0.2509 0.087 Uiso 1 1 calc R U
C52 C 0.0378(5) 0.6608(3) 0.2135(2) 0.0768(13) Uani 1 1 d . .
H52A H 0.1333 0.6999 0.2136 0.092 Uiso 1 1 calc R U
H52B H -0.0205 0.6580 0.1699 0.092 Uiso 1 1 calc R U
C53 C -0.0313(6) 0.7168(4) 0.2830(3) 0.0954(16) Uani 1 1 d . .
H53A H 0.0327 0.7262 0.3263 0.114 Uiso 1 1 calc R U
H53B H -0.1214 0.6734 0.2856 0.114 Uiso 1 1 calc R U
C54 C -0.0634(7) 0.8211(4) 0.2869(3) 0.138(2) Uani 1 1 d . .
H54A H -0.1104 0.8505 0.3315 0.207 Uiso 1 1 calc R U
H54B H -0.1260 0.8130 0.2439 0.207 Uiso 1 1 calc R U
H54C H 0.0258 0.8663 0.2877 0.207 Uiso 1 1 calc R U
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
C6 C1 C2 120.1(3) . .
C6 C1 C20 108.4(3) . .
C2 C1 C20 131.5(3) . .
C3 C2 C1 119.4(4) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C4 C3 C2 120.2(4) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 120.8(4) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C6 C5 C4 119.5(4) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C1 C6 C5 120.0(4) . .
C1 C6 C7 111.3(3) . .
C5 C6 C7 128.7(3) . .
C8 C7 C6 101.0(3) . .
C8 C7 C21 110.6(3) . .
C6 C7 C21 111.2(3) . .
C8 C7 C25 111.9(3) . .
C6 C7 C25 112.3(3) . .
C21 C7 C25 109.6(3) . .
C9 C8 C20 120.6(3) . .
C9 C8 C7 128.8(3) . .
C20 C8 C7 110.6(3) . .
C10 C9 C8 118.9(3) . .
C10 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
C9 C10 C18 120.3(3) . .
C9 C10 C11 131.1(3) . .
C18 C10 C11 108.5(3) . .
C16 C11 C12 120.1(3) . .
C16 C11 C10 108.8(3) . .
C12 C11 C10 131.1(3) . .
C13 C12 C11 119.0(4) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C12 C13 C14 120.6(4) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C13 C14 C15 120.6(4) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C16 C15 C14 119.5(4) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C15 C16 C11 120.2(3) . .
C15 C16 C17 128.8(3) . .
C11 C16 C17 111.0(3) . .
C18 C17 C16 101.1(3) . .
C18 C17 C29 110.6(3) . .
C16 C17 C29 111.5(3) . .
C18 C17 C33 113.0(3) . .
C16 C17 C33 112.2(3) . .
C29 C17 C33 108.4(3) . .
C19 C18 C10 121.3(3) . .
C19 C18 C17 128.1(3) . .
C10 C18 C17 110.5(3) . .
C20 C19 C18 118.0(3) . .
C20 C19 H19 121.0 . .
C18 C19 H19 121.0 . .
C19 C20 C8 120.9(3) . .
C19 C20 C1 130.4(3) . .
C8 C20 C1 108.6(3) . .
C22 C21 C7 114.4(3) . .
C22 C21 H21A 108.7 . .
C7 C21 H21A 108.7 . .
C22 C21 H21B 108.7 . .
C7 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
C23 C22 C21 115.3(4) . .
C23 C22 H22A 108.4 . .
C21 C22 H22A 108.4 . .
C23 C22 H22B 108.4 . .
C21 C22 H22B 108.4 . .
H22A C22 H22B 107.5 . .
C24 C23 C22 113.0(4) . .
C24 C23 H23A 109.0 . .
C22 C23 H23A 109.0 . .
C24 C23 H23B 109.0 . .
C22 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
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 C7 115.6(3) . .
C26 C25 H25A 108.4 . .
C7 C25 H25A 108.4 . .
C26 C25 H25B 108.4 . .
C7 C25 H25B 108.4 . .
H25A C25 H25B 107.4 . .
C25 C26 C27 113.0(4) . .
C25 C26 H26A 109.0 . .
C27 C26 H26A 109.0 . .
C25 C26 H26B 109.0 . .
C27 C26 H26B 109.0 . .
H26A C26 H26B 107.8 . .
C28 C27 C26 113.9(4) . .
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 C17 116.0(3) . .
C30 C29 H29A 108.3 . .
C17 C29 H29A 108.3 . .
C30 C29 H29B 108.3 . .
C17 C29 H29B 108.3 . .
H29A C29 H29B 107.4 . .
C29 C30 C31 111.4(4) . .
C29 C30 H30A 109.3 . .
C31 C30 H30A 109.3 . .
C29 C30 H30B 109.3 . .
C31 C30 H30B 109.3 . .
H30A C30 H30B 108.0 . .
C32 C31 C30 113.3(4) . .
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 C17 117.3(3) . .
C34 C33 H33A 108.0 . .
C17 C33 H33A 108.0 . .
C34 C33 H33B 108.0 . .
C17 C33 H33B 108.0 . .
H33A C33 H33B 107.2 . .
C33 C34 C35 111.5(4) . .
C33 C34 H34A 109.3 . .
C35 C34 H34A 109.3 . .
C33 C34 H34B 109.3 . .
C35 C34 H34B 109.3 . .
H34A C34 H34B 108.0 . .
C36 C35 C34 116.9(5) . .
C36 C35 H35A 108.1 . .
C34 C35 H35A 108.1 . .
C36 C35 H35B 108.1 . .
C34 C35 H35B 108.1 . .
H35A C35 H35B 107.3 . .
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 . .
C38 C37 C42 121.2(4) . .
C38 C37 C46 130.8(4) . .
C42 C37 C46 108.0(4) . .
C37 C38 C39 118.9(5) . .
C37 C38 H38 120.5 . .
C39 C38 H38 120.5 . .
C40 C39 C38 120.0(5) . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C41 121.5(5) . .
C39 C40 H40 119.3 . .
C41 C40 H40 119.3 . .
C40 C41 C42 119.2(5) . .
C40 C41 H41 120.4 . .
C42 C41 H41 120.4 . .
C37 C42 C41 119.1(5) . .
C37 C42 C43 111.6(4) . .
C41 C42 C43 129.2(4) . .
C44 C43 C42 101.3(3) . .
C44 C43 C51 111.1(3) . .
C42 C43 C51 112.2(3) . .
C44 C43 C47 111.3(3) . .
C42 C43 C47 111.8(4) . .
C51 C43 C47 109.0(3) . .
C45 C44 C46 121.0(3) . .
C45 C44 C43 128.2(4) . .
C46 C44 C43 110.8(4) . .
C44 C45 C46 118.4(4) . 2_565
C44 C45 H45 120.8 . .
C46 C45 H45 120.8 2_565 .
C45 C46 C44 120.5(4) 2_565 .
C45 C46 C37 131.1(4) 2_565 .
C44 C46 C37 108.4(3) . .
C48 C47 C43 115.6(4) . .
C48 C47 H47A 108.4 . .
C43 C47 H47A 108.4 . .
C48 C47 H47B 108.4 . .
C43 C47 H47B 108.4 . .
H47A C47 H47B 107.5 . .
C49 C48 C47 113.0(4) . .
C49 C48 H48A 109.0 . .
C47 C48 H48A 109.0 . .
C49 C48 H48B 109.0 . .
C47 C48 H48B 109.0 . .
H48A C48 H48B 107.8 . .
C50 C49 C48 113.1(5) . .
C50 C49 H49A 109.0 . .
C48 C49 H49A 109.0 . .
C50 C49 H49B 109.0 . .
C48 C49 H49B 109.0 . .
H49A C49 H49B 107.8 . .
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 C43 116.3(3) . .
C52 C51 H51A 108.2 . .
C43 C51 H51A 108.2 . .
C52 C51 H51B 108.2 . .
C43 C51 H51B 108.2 . .
H51A C51 H51B 107.4 . .
C53 C52 C51 113.0(4) . .
C53 C52 H52A 109.0 . .
C51 C52 H52A 109.0 . .
C53 C52 H52B 109.0 . .
C51 C52 H52B 109.0 . .
H52A C52 H52B 107.8 . .
C52 C53 C54 114.5(4) . .
C52 C53 H53A 108.6 . .
C54 C53 H53A 108.6 . .
C52 C53 H53B 108.6 . .
C54 C53 H53B 108.6 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.391(5) .
C1 C2 1.396(5) .
C1 C20 1.457(4) .
C2 C3 1.373(5) .
C2 H2 0.9300 .
C3 C4 1.375(6) .
C3 H3 0.9300 .
C4 C5 1.390(5) .
C4 H4 0.9300 .
C5 C6 1.372(5) .
C5 H5 0.9300 .
C6 C7 1.525(5) .
C7 C8 1.516(4) .
C7 C21 1.550(5) .
C7 C25 1.544(5) .
C8 C9 1.376(4) .
C8 C20 1.410(4) .
C9 C10 1.380(4) .
C9 H9 0.9300 .
C10 C18 1.410(4) .
C10 C11 1.455(4) .
C11 C16 1.388(5) .
C11 C12 1.395(5) .
C12 C13 1.379(5) .
C12 H12 0.9300 .
C13 C14 1.368(5) .
C13 H13 0.9300 .
C14 C15 1.390(5) .
C14 H14 0.9300 .
C15 C16 1.369(5) .
C15 H15 0.9300 .
C16 C17 1.528(5) .
C17 C18 1.516(4) .
C17 C29 1.547(5) .
C17 C33 1.542(5) .
C18 C19 1.380(4) .
C19 C20 1.384(4) .
C19 H19 0.9300 .
C21 C22 1.517(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.501(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.511(7) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.517(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.524(5) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.514(6) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.514(5) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.523(5) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.492(6) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.509(5) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.527(6) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.445(7) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.381(6) .
C37 C42 1.398(5) .
C37 C46 1.472(5) .
C38 C39 1.388(6) .
C38 H38 0.9300 .
C39 C40 1.375(7) .
C39 H39 0.9300 .
C40 C41 1.380(7) .
C40 H40 0.9300 .
C41 C42 1.391(6) .
C41 H41 0.9300 .
C42 C43 1.513(6) .
C43 C44 1.522(5) .
C43 C51 1.544(5) .
C43 C47 1.549(5) .
C44 C45 1.381(5) .
C44 C46 1.405(5) .
C45 C46 1.385(5) 2_565
C45 H45 0.9300 .
C46 C45 1.385(5) 2_565
C47 C48 1.522(6) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.510(6) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.470(7) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 C52 1.518(5) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.507(6) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.507(6) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 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_4
C6 C1 C2 C3 0.1(5) .
C20 C1 C2 C3 -178.9(3) .
C1 C2 C3 C4 0.8(6) .
C2 C3 C4 C5 -1.1(6) .
C3 C4 C5 C6 0.5(6) .
C2 C1 C6 C5 -0.7(5) .
C20 C1 C6 C5 178.5(3) .
C2 C1 C6 C7 180.0(3) .
C20 C1 C6 C7 -0.7(4) .
C4 C5 C6 C1 0.4(6) .
C4 C5 C6 C7 179.5(4) .
C1 C6 C7 C8 -0.6(4) .
C5 C6 C7 C8 -179.8(4) .
C1 C6 C7 C21 116.8(3) .
C5 C6 C7 C21 -62.4(5) .
C1 C6 C7 C25 -120.0(3) .
C5 C6 C7 C25 60.9(5) .
C6 C7 C8 C9 -179.1(3) .
C21 C7 C8 C9 63.0(4) .
C25 C7 C8 C9 -59.5(5) .
C6 C7 C8 C20 1.8(3) .
C21 C7 C8 C20 -116.1(3) .
C25 C7 C8 C20 121.4(3) .
C20 C8 C9 C10 0.4(5) .
C7 C8 C9 C10 -178.6(3) .
C8 C9 C10 C18 0.5(5) .
C8 C9 C10 C11 -179.2(3) .
C9 C10 C11 C16 179.3(3) .
C18 C10 C11 C16 -0.5(4) .
C9 C10 C11 C12 -1.0(6) .
C18 C10 C11 C12 179.2(4) .
C16 C11 C12 C13 0.2(5) .
C10 C11 C12 C13 -179.5(4) .
C11 C12 C13 C14 -0.1(6) .
C12 C13 C14 C15 0.1(7) .
C13 C14 C15 C16 -0.1(7) .
C14 C15 C16 C11 0.2(6) .
C14 C15 C16 C17 179.6(4) .
C12 C11 C16 C15 -0.3(5) .
C10 C11 C16 C15 179.5(3) .
C12 C11 C16 C17 -179.7(3) .
C10 C11 C16 C17 0.0(4) .
C15 C16 C17 C18 -179.0(4) .
C11 C16 C17 C18 0.4(4) .
C15 C16 C17 C29 63.4(5) .
C11 C16 C17 C29 -117.2(3) .
C15 C16 C17 C33 -58.4(5) .
C11 C16 C17 C33 121.0(3) .
C9 C10 C18 C19 -0.8(5) .
C11 C10 C18 C19 179.0(3) .
C9 C10 C18 C17 -179.1(3) .
C11 C10 C18 C17 0.7(4) .
C16 C17 C18 C19 -178.8(3) .
C29 C17 C18 C19 -60.6(5) .
C33 C17 C18 C19 61.1(4) .
C16 C17 C18 C10 -0.7(3) .
C29 C17 C18 C10 117.6(3) .
C33 C17 C18 C10 -120.7(3) .
C10 C18 C19 C20 0.1(5) .
C17 C18 C19 C20 178.0(3) .
C18 C19 C20 C8 0.9(5) .
C18 C19 C20 C1 -178.7(3) .
C9 C8 C20 C19 -1.1(5) .
C7 C8 C20 C19 178.0(3) .
C9 C8 C20 C1 178.5(3) .
C7 C8 C20 C1 -2.3(4) .
C6 C1 C20 C19 -178.5(3) .
C2 C1 C20 C19 0.6(6) .
C6 C1 C20 C8 1.9(4) .
C2 C1 C20 C8 -178.9(3) .
C8 C7 C21 C22 59.9(4) .
C6 C7 C21 C22 -51.5(4) .
C25 C7 C21 C22 -176.3(3) .
C7 C21 C22 C23 -178.2(4) .
C21 C22 C23 C24 -177.5(4) .
C8 C7 C25 C26 -58.8(4) .
C6 C7 C25 C26 54.0(4) .
C21 C7 C25 C26 178.1(3) .
C7 C25 C26 C27 -179.8(3) .
C25 C26 C27 C28 177.3(4) .
C18 C17 C29 C30 -56.8(4) .
C16 C17 C29 C30 54.9(4) .
C33 C17 C29 C30 178.8(3) .
C17 C29 C30 C31 178.2(3) .
C29 C30 C31 C32 177.4(4) .
C18 C17 C33 C34 60.8(4) .
C16 C17 C33 C34 -52.7(4) .
C29 C17 C33 C34 -176.2(3) .
C17 C33 C34 C35 171.4(4) .
C33 C34 C35 C36 -171.2(5) .
C42 C37 C38 C39 -0.8(6) .
C46 C37 C38 C39 -179.8(4) .
C37 C38 C39 C40 0.8(7) .
C38 C39 C40 C41 0.3(8) .
C39 C40 C41 C42 -1.4(7) .
C38 C37 C42 C41 -0.4(6) .
C46 C37 C42 C41 178.9(4) .
C38 C37 C42 C43 -178.2(4) .
C46 C37 C42 C43 1.0(4) .
C40 C41 C42 C37 1.5(6) .
C40 C41 C42 C43 178.9(4) .
C37 C42 C43 C44 -0.8(4) .
C41 C42 C43 C44 -178.3(4) .
C37 C42 C43 C51 -119.3(4) .
C41 C42 C43 C51 63.1(5) .
C37 C42 C43 C47 117.9(4) .
C41 C42 C43 C47 -59.7(5) .
C42 C43 C44 C45 -179.1(4) .
C51 C43 C44 C45 -59.8(5) .
C47 C43 C44 C45 61.9(6) .
C42 C43 C44 C46 0.2(4) .
C51 C43 C44 C46 119.6(4) .
C47 C43 C44 C46 -118.7(4) .
C46 C44 C45 C46 0.8(6) 2_565
C43 C44 C45 C46 -179.8(4) 2_565
C45 C44 C46 C45 -0.9(6) 2_565
C43 C44 C46 C45 179.7(3) 2_565
C45 C44 C46 C37 179.8(3) .
C43 C44 C46 C37 0.3(4) .
C38 C37 C46 C45 -1.0(7) 2_565
C42 C37 C46 C45 179.9(4) 2_565
C38 C37 C46 C44 178.3(4) .
C42 C37 C46 C44 -0.8(4) .
C44 C43 C47 C48 56.3(5) .
C42 C43 C47 C48 -56.2(5) .
C51 C43 C47 C48 179.2(4) .
C43 C47 C48 C49 -178.5(5) .
C47 C48 C49 C50 177.7(6) .
C44 C43 C51 C52 -50.9(5) .
C42 C43 C51 C52 61.7(5) .
C47 C43 C51 C52 -173.9(4) .
C43 C51 C52 C53 179.1(4) .
C51 C52 C53 C54 -173.5(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139204002
