#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/24/8102493.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_8102493
loop_
_publ_author_name
'Yun-Long Zhao'
'Juan Qiao'
'Yong Qiu'
_publ_section_title
;
 Crystal structure of
 1,8-bis[4-(4-pentylcyclohexyl)phenyl]-10-methoxyanthracene, C49H60O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              512
_journal_volume                  224
_journal_year                    2009
_chemical_formula_structural     'C49 H60 O1'
_chemical_formula_sum            'C49 H60 O'
_chemical_formula_weight         665
_chemical_name_systematic
;
1,8-bis[4-(4-pentyl-cyclohexyl)-phenyl]-10-methoxyanthracene
;
_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                100.94(3)
_cell_angle_beta                 90.97(3)
_cell_angle_gamma                93.65(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1104(18)
_cell_length_b                   10.615(2)
_cell_length_c                   20.583(4)
_cell_measurement_reflns_used    1971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.5
_cell_volume                     1949.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10950
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.9839
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6752
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0825
_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)+(0.0163P)²+1.8136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                3926
_reflns_number_total             6752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2684.cff
_cod_data_source_block           mnphso4
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C49 H60 O1'
_cod_database_code               8102493
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9030(2) 0.2431(2) 0.22942(12) 0.0759(7) Uani 1 1 d . . .
C1 C 0.5009(3) 0.4022(3) 0.36694(16) 0.0571(8) Uani 1 1 d . . .
C2 C 0.5701(3) 0.3660(3) 0.41926(17) 0.0658(9) Uani 1 1 d . . .
H2A H 0.5282 0.3815 0.4607 0.079 Uiso 1 1 calc R . .
C3 C 0.7041(4) 0.3053(3) 0.41167(19) 0.0722(10) Uani 1 1 d . . .
H3A H 0.7475 0.2802 0.4480 0.087 Uiso 1 1 calc R . .
C4 C 0.7696(4) 0.2834(3) 0.35341(18) 0.0668(9) Uani 1 1 d . . .
H4A H 0.8584 0.2443 0.3497 0.080 Uiso 1 1 calc R . .
C5 C 0.7043(3) 0.3194(3) 0.29684(17) 0.0587(8) Uani 1 1 d . . .
C6 C 0.7706(3) 0.2989(3) 0.23524(18) 0.0631(9) Uani 1 1 d . . .
C7 C 0.7046(4) 0.3286(3) 0.17933(17) 0.0650(9) Uani 1 1 d . . .
C8 C 0.7673(4) 0.2988(4) 0.11539(19) 0.0798(11) Uani 1 1 d . . .
H8A H 0.8560 0.2597 0.1107 0.096 Uiso 1 1 calc R . .
C9 C 0.6991(4) 0.3270(4) 0.0623(2) 0.0887(12) Uani 1 1 d . . .
H9A H 0.7402 0.3051 0.0209 0.106 Uiso 1 1 calc R . .
C10 C 0.5670(4) 0.3887(4) 0.06776(19) 0.0828(11) Uani 1 1 d . . .
H10A H 0.5236 0.4083 0.0300 0.099 Uiso 1 1 calc R . .
C11 C 0.5001(4) 0.4210(3) 0.12695(17) 0.0686(9) Uani 1 1 d . . .
C12 C 0.5659(3) 0.3873(3) 0.18537(16) 0.0615(8) Uani 1 1 d . . .
C13 C 0.5004(3) 0.4075(3) 0.24650(16) 0.0583(8) Uani 1 1 d . . .
H13A H 0.4093 0.4426 0.2500 0.070 Uiso 1 1 calc R . .
C14 C 0.5658(3) 0.3773(3) 0.30307(16) 0.0550(8) Uani 1 1 d . . .
C15 C 1.0275(4) 0.3343(4) 0.2381(2) 0.0885(12) Uani 1 1 d . . .
H15A H 1.1162 0.2895 0.2332 0.133 Uiso 1 1 calc R . .
H15B H 1.0273 0.3868 0.2816 0.133 Uiso 1 1 calc R . .
H15C H 1.0227 0.3877 0.2055 0.133 Uiso 1 1 calc R . .
C16 C 0.3611(3) 0.4676(3) 0.37851(15) 0.0544(8) Uani 1 1 d . . .
C17 C 0.2479(3) 0.4174(3) 0.41093(15) 0.0593(8) Uani 1 1 d . . .
H17A H 0.2588 0.3402 0.4250 0.071 Uiso 1 1 calc R . .
C18 C 0.1188(3) 0.4772(3) 0.42341(15) 0.0583(8) Uani 1 1 d . . .
H18A H 0.0449 0.4395 0.4455 0.070 Uiso 1 1 calc R . .
C19 C 0.0970(3) 0.5932(3) 0.40358(15) 0.0552(8) Uani 1 1 d . . .
C20 C 0.2113(3) 0.6447(3) 0.37123(17) 0.0623(9) Uani 1 1 d . . .
H20A H 0.2009 0.7223 0.3575 0.075 Uiso 1 1 calc R . .
C21 C 0.3394(3) 0.5844(3) 0.35886(16) 0.0615(9) Uani 1 1 d . . .
H21A H 0.4136 0.6220 0.3369 0.074 Uiso 1 1 calc R . .
C22 C -0.0454(3) 0.6575(3) 0.41550(16) 0.0595(8) Uani 1 1 d . . .
H22A H -0.1081 0.6056 0.4401 0.071 Uiso 1 1 calc R . .
C23 C -0.1274(3) 0.6623(3) 0.35100(16) 0.0646(9) Uani 1 1 d . . .
H23A H -0.0657 0.7096 0.3246 0.078 Uiso 1 1 calc R . .
H23B H -0.1469 0.5754 0.3261 0.078 Uiso 1 1 calc R . .
C24 C -0.2717(3) 0.7257(3) 0.36294(17) 0.0655(9) Uani 1 1 d . . .
H24A H -0.3187 0.7284 0.3206 0.079 Uiso 1 1 calc R . .
H24B H -0.3365 0.6741 0.3860 0.079 Uiso 1 1 calc R . .
C25 C -0.2510(3) 0.8608(3) 0.40318(16) 0.0593(8) Uani 1 1 d . . .
H25A H -0.1898 0.9127 0.3780 0.071 Uiso 1 1 calc R . .
C26 C -0.1681(4) 0.8570(3) 0.46741(17) 0.0721(10) Uani 1 1 d . . .
H26A H -0.1476 0.9443 0.4916 0.086 Uiso 1 1 calc R . .
H26B H -0.2305 0.8116 0.4944 0.086 Uiso 1 1 calc R . .
C27 C -0.0248(4) 0.7921(3) 0.45705(17) 0.0724(10) Uani 1 1 d . . .
H27A H 0.0188 0.7875 0.4998 0.087 Uiso 1 1 calc R . .
H27B H 0.0430 0.8439 0.4354 0.087 Uiso 1 1 calc R . .
C28 C -0.3957(4) 0.9245(3) 0.41669(17) 0.0712(10) Uani 1 1 d . . .
H28A H -0.4596 0.8700 0.4386 0.085 Uiso 1 1 calc R . .
H28B H -0.3754 1.0055 0.4473 0.085 Uiso 1 1 calc R . .
C29 C -0.4779(4) 0.9504(3) 0.35690(18) 0.0742(10) Uani 1 1 d . . .
H29A H -0.4972 0.8700 0.3257 0.089 Uiso 1 1 calc R . .
H29B H -0.4160 1.0072 0.3355 0.089 Uiso 1 1 calc R . .
C30 C -0.6225(4) 1.0106(3) 0.37338(18) 0.0748(10) Uani 1 1 d . . .
H30A H -0.6820 0.9554 0.3966 0.090 Uiso 1 1 calc R . .
H30B H -0.6022 1.0925 0.4033 0.090 Uiso 1 1 calc R . .
C31 C -0.7099(4) 1.0327(4) 0.3150(2) 0.0973(13) Uani 1 1 d . . .
H31A H -0.7141 0.9549 0.2813 0.117 Uiso 1 1 calc R . .
H31B H -0.6588 1.1004 0.2968 0.117 Uiso 1 1 calc R . .
C32 C -0.8638(5) 1.0688(4) 0.3296(2) 0.1125(16) Uani 1 1 d . . .
H32A H -0.9128 1.0798 0.2896 0.169 Uiso 1 1 calc R . .
H32B H -0.8611 1.1478 0.3615 0.169 Uiso 1 1 calc R . .
H32C H -0.9162 1.0020 0.3472 0.169 Uiso 1 1 calc R . .
C33 C 0.3646(4) 0.4934(3) 0.13153(17) 0.0655(9) Uani 1 1 d . . .
C34 C 0.2451(4) 0.4527(4) 0.08890(17) 0.0765(10) Uani 1 1 d . . .
H34A H 0.2487 0.3783 0.0569 0.092 Uiso 1 1 calc R . .
C35 C 0.1203(4) 0.5207(4) 0.09296(18) 0.0834(11) Uani 1 1 d . . .
H35A H 0.0415 0.4902 0.0637 0.100 Uiso 1 1 calc R . .
C36 C 0.1083(4) 0.6322(4) 0.13869(19) 0.0797(11) Uani 1 1 d . . .
C37 C 0.2305(4) 0.6744(4) 0.1797(2) 0.0856(12) Uani 1 1 d . . .
H37A H 0.2286 0.7507 0.2105 0.103 Uiso 1 1 calc R . .
C38 C 0.3543(4) 0.6068(3) 0.17628(19) 0.0803(11) Uani 1 1 d . . .
H38A H 0.4338 0.6383 0.2050 0.096 Uiso 1 1 calc R . .
C39 C -0.0398(6) 0.6979(5) 0.1490(3) 0.1240(19) Uani 1 1 d U . .
H39A H -0.1046 0.6386 0.1685 0.149 Uiso 1 1 calc R . .
C40 C -0.1130(6) 0.7041(6) 0.0835(3) 0.173(2) Uani 1 1 d . . .
H40A H -0.1292 0.6180 0.0573 0.207 Uiso 1 1 calc R . .
H40B H -0.0494 0.7544 0.0593 0.207 Uiso 1 1 calc R . .
C41 C -0.2627(6) 0.7665(6) 0.0948(3) 0.173(2) Uani 1 1 d D . .
H41A H -0.2956 0.7864 0.0531 0.207 Uiso 1 1 calc R . .
H41B H -0.3336 0.7022 0.1057 0.207 Uiso 1 1 calc R . .
C42 C -0.2684(5) 0.8759(6) 0.1425(2) 0.1246(19) Uani 1 1 d D . .
H42A H -0.2091 0.9390 0.1232 0.150 Uiso 1 1 calc R . .
C43 C -0.1840(6) 0.8745(6) 0.2037(2) 0.140(2) Uani 1 1 d . . .
H43A H -0.2431 0.8271 0.2310 0.168 Uiso 1 1 calc R . .
H43B H -0.1675 0.9623 0.2278 0.168 Uiso 1 1 calc R . .
C44 C -0.0365(6) 0.8160(6) 0.1942(3) 0.149(2) Uani 1 1 d U . .
H44A H 0.0324 0.8768 0.1790 0.179 Uiso 1 1 calc R . .
H44B H 0.0003 0.8030 0.2368 0.179 Uiso 1 1 calc R . .
C45 C -0.4103(5) 0.9384(5) 0.1532(2) 0.1041(14) Uani 1 1 d . . .
H45A H -0.4679 0.8915 0.1813 0.125 Uiso 1 1 calc R . .
H45B H -0.3872 1.0242 0.1788 0.125 Uiso 1 1 calc R . .
C46 C -0.5065(5) 0.9515(6) 0.0983(2) 0.138(2) Uani 1 1 d U . .
H46A H -0.5361 0.8660 0.0738 0.165 Uiso 1 1 calc R . .
H46B H -0.4499 0.9958 0.0689 0.165 Uiso 1 1 calc R . .
C47 C -0.6436(5) 1.0219(5) 0.1154(2) 0.1091(15) Uani 1 1 d U . .
H47A H -0.6964 0.9807 0.1471 0.131 Uiso 1 1 calc R . .
H47B H -0.6132 1.1088 0.1376 0.131 Uiso 1 1 calc R . .
C48 C -0.7448(6) 1.0302(7) 0.0630(3) 0.160(3) Uani 1 1 d U . .
H48A H -0.7753 0.9433 0.0407 0.192 Uiso 1 1 calc R . .
H48B H -0.6922 1.0716 0.0313 0.192 Uiso 1 1 calc R . .
C49 C -0.8781(5) 1.0988(5) 0.0802(2) 0.1242(17) Uani 1 1 d U . .
H49A H -0.9382 1.0948 0.0410 0.186 Uiso 1 1 calc R . .
H49B H -0.8509 1.1871 0.0994 0.186 Uiso 1 1 calc R . .
H49C H -0.9324 1.0594 0.1115 0.186 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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
C6 O1 C15 113.5(3) . . ?
C2 C1 C14 119.1(3) . . ?
C2 C1 C16 118.6(3) . . ?
C14 C1 C16 122.3(3) . . ?
C1 C2 C3 121.3(3) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 C14 119.0(3) . . ?
C4 C5 C14 119.0(3) . . ?
O1 C6 C7 118.9(3) . . ?
O1 C6 C5 118.9(3) . . ?
C7 C6 C5 122.2(3) . . ?
C6 C7 C8 122.1(3) . . ?
C6 C7 C12 119.0(3) . . ?
C8 C7 C12 118.9(3) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 121.3(4) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C11 C10 C9 122.0(4) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 C33 120.4(3) . . ?
C12 C11 C33 120.7(3) . . ?
C13 C12 C7 118.7(3) . . ?
C13 C12 C11 123.0(3) . . ?
C7 C12 C11 118.4(3) . . ?
C12 C13 C14 122.8(3) . . ?
C12 C13 H13A 118.6 . . ?
C14 C13 H13A 118.6 . . ?
C13 C14 C5 118.3(3) . . ?
C13 C14 C1 123.0(3) . . ?
C5 C14 C1 118.7(3) . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 116.4(3) . . ?
C17 C16 C1 121.2(3) . . ?
C21 C16 C1 122.3(3) . . ?
C16 C17 C18 122.4(3) . . ?
C16 C17 H17A 118.8 . . ?
C18 C17 H17A 118.8 . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C20 C19 C18 116.7(3) . . ?
C20 C19 C22 121.8(3) . . ?
C18 C19 C22 121.5(3) . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
C20 C21 C16 121.5(3) . . ?
C20 C21 H21A 119.2 . . ?
C16 C21 H21A 119.2 . . ?
C19 C22 C27 112.9(3) . . ?
C19 C22 C23 112.0(3) . . ?
C27 C22 C23 109.4(3) . . ?
C19 C22 H22A 107.4 . . ?
C27 C22 H22A 107.4 . . ?
C23 C22 H22A 107.4 . . ?
C24 C23 C22 112.0(3) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 112.5(3) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 C26 108.8(3) . . ?
C24 C25 C28 112.9(3) . . ?
C26 C25 C28 111.0(3) . . ?
C24 C25 H25A 108.0 . . ?
C26 C25 H25A 108.0 . . ?
C28 C25 H25A 108.0 . . ?
C27 C26 C25 113.4(3) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C22 112.5(3) . . ?
C26 C27 H27A 109.1 . . ?
C22 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C22 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C29 C28 C25 115.9(3) . . ?
C29 C28 H28A 108.3 . . ?
C25 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
C25 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C28 C29 C30 113.4(3) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 114.9(3) . . ?
C31 C30 H30A 108.6 . . ?
C29 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 C32 114.7(4) . . ?
C30 C31 H31A 108.6 . . ?
C32 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
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 . . ?
C38 C33 C34 116.6(3) . . ?
C38 C33 C11 122.0(3) . . ?
C34 C33 C11 121.3(3) . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C36 C35 C34 122.4(4) . . ?
C36 C35 H35A 118.8 . . ?
C34 C35 H35A 118.8 . . ?
C35 C36 C37 116.1(3) . . ?
C35 C36 C39 121.8(4) . . ?
C37 C36 C39 121.8(4) . . ?
C38 C37 C36 121.8(4) . . ?
C38 C37 H37A 119.1 . . ?
C36 C37 H37A 119.1 . . ?
C37 C38 C33 122.0(4) . . ?
C37 C38 H38A 119.0 . . ?
C33 C38 H38A 119.0 . . ?
C44 C39 C40 112.6(4) . . ?
C44 C39 C36 116.7(4) . . ?
C40 C39 C36 111.0(4) . . ?
C44 C39 H39A 105.1 . . ?
C40 C39 H39A 105.1 . . ?
C36 C39 H39A 105.1 . . ?
C39 C40 C41 110.2(5) . . ?
C39 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 C40 118.5(5) . . ?
C42 C41 H41A 107.7 . . ?
C40 C41 H41A 107.7 . . ?
C42 C41 H41B 107.7 . . ?
C40 C41 H41B 107.7 . . ?
H41A C41 H41B 107.1 . . ?
C41 C42 C43 114.4(5) . . ?
C41 C42 C45 119.2(5) . . ?
C43 C42 C45 114.0(4) . . ?
C41 C42 H42A 101.8 . . ?
C43 C42 H42A 101.8 . . ?
C45 C42 H42A 101.8 . . ?
C42 C43 C44 115.3(4) . . ?
C42 C43 H43A 108.5 . . ?
C44 C43 H43A 108.5 . . ?
C42 C43 H43B 108.5 . . ?
C44 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C39 C44 C43 114.6(5) . . ?
C39 C44 H44A 108.6 . . ?
C43 C44 H44A 108.6 . . ?
C39 C44 H44B 108.6 . . ?
C43 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C46 C45 C42 121.7(4) . . ?
C46 C45 H45A 106.9 . . ?
C42 C45 H45A 106.9 . . ?
C46 C45 H45B 106.9 . . ?
C42 C45 H45B 106.9 . . ?
H45A C45 H45B 106.7 . . ?
C45 C46 C47 116.7(4) . . ?
C45 C46 H46A 108.1 . . ?
C47 C46 H46A 108.1 . . ?
C45 C46 H46B 108.1 . . ?
C47 C46 H46B 108.1 . . ?
H46A C46 H46B 107.3 . . ?
C48 C47 C46 118.2(4) . . ?
C48 C47 H47A 107.8 . . ?
C46 C47 H47A 107.8 . . ?
C48 C47 H47B 107.8 . . ?
C46 C47 H47B 107.8 . . ?
H47A C47 H47B 107.1 . . ?
C47 C48 C49 117.8(5) . . ?
C47 C48 H48A 107.9 . . ?
C49 C48 H48A 107.9 . . ?
C47 C48 H48B 107.9 . . ?
C49 C48 H48B 107.9 . . ?
H48A C48 H48B 107.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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
O1 C6 1.374(3) . ?
O1 C15 1.429(4) . ?
C1 C2 1.368(4) . ?
C1 C14 1.436(4) . ?
C1 C16 1.490(4) . ?
C2 C3 1.413(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.336(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.425(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.399(4) . ?
C5 C14 1.436(4) . ?
C6 C7 1.387(4) . ?
C7 C8 1.432(5) . ?
C7 C12 1.441(4) . ?
C8 C9 1.340(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.403(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.366(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.449(4) . ?
C11 C33 1.490(4) . ?
C12 C13 1.387(4) . ?
C13 C14 1.398(4) . ?
C13 H13A 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.371(4) . ?
C16 C21 1.400(4) . ?
C17 C18 1.377(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.393(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.384(4) . ?
C19 C22 1.506(4) . ?
C20 C21 1.371(4) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C27 1.519(4) . ?
C22 C23 1.523(4) . ?
C22 H22A 0.9800 . ?
C23 C24 1.518(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.513(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.520(4) . ?
C25 C28 1.525(4) . ?
C25 H25A 0.9800 . ?
C26 C27 1.514(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.508(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.516(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.494(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.497(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C38 1.380(5) . ?
C33 C34 1.381(5) . ?
C34 C35 1.380(5) . ?
C34 H34A 0.9300 . ?
C35 C36 1.376(5) . ?
C35 H35A 0.9300 . ?
C36 C37 1.384(5) . ?
C36 C39 1.557(5) . ?
C37 C38 1.370(5) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C44 1.410(6) . ?
C39 C40 1.510(6) . ?
C39 H39A 0.9800 . ?
C40 C41 1.555(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.375(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.469(6) . ?
C42 C45 1.491(5) . ?
C42 H42A 0.9800 . ?
C43 C44 1.516(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.453(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.509(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.426(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.470(5) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
