#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:59:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179607 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/71/4507197.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_4507197
loop_
_publ_author_name
'Bhattacharya, Suman'
'Saha, Binoy K.'
_publ_section_title
;
 Polymorphism through Desolvation of the Solvates of a van der Waals Host
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              606
_journal_paper_doi               10.1021/cg301269d
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C33 H36 O3, 2.5(C6 H6)'
_chemical_formula_sum            'C48 H51 O3'
_chemical_formula_weight         675.89
_chemical_name_common            1H-BEN
_chemical_name_systematic
;
2,4,6-Triethyl-1,3,5-trisphenoxymethylbenzene , benzene
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-11
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                118.504(13)
_cell_angle_beta                 95.590(10)
_cell_angle_gamma                96.917(9)
_cell_formula_units_Z            2
_cell_length_a                   12.8664(14)
_cell_length_b                   13.2172(16)
_cell_length_c                   13.723(2)
_cell_measurement_reflns_used    2432
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2827
_cell_measurement_theta_min      2.6270
_cell_volume                     2003.6(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_details
;
  1 omega  -29.00   10.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -80.0000   86.0000 39

  2 omega  -11.00   83.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803   77.0000   60.0000 94

  3 omega  -50.00  -24.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803  -77.0000 -180.0000 26

  4 omega  -47.00   49.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803  -77.0000 -150.0000 96

  5 omega  -49.00  -24.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803  -77.0000  -60.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0412770000
_diffrn_orient_matrix_UB_12      0.0303847000
_diffrn_orient_matrix_UB_13      -0.0021414000
_diffrn_orient_matrix_UB_21      0.0256316000
_diffrn_orient_matrix_UB_22      0.0491038000
_diffrn_orient_matrix_UB_23      0.0523865000
_diffrn_orient_matrix_UB_31      0.0287651000
_diffrn_orient_matrix_UB_32      0.0231889000
_diffrn_orient_matrix_UB_33      -0.0287786000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17838
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_min         2.63
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         10981
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0422P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                4276
_reflns_number_total             10981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301269d_si_001.cif
_cod_data_source_block           1H-BEN
_cod_database_code               4507197
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
O2 O 0.19685(11) 0.45609(13) 0.83992(13) 0.0409(4) Uani 1 1 d . . .
O1 O 0.57834(11) 0.22295(12) 0.88103(13) 0.0407(4) Uani 1 1 d . . .
O3 O 0.35967(12) 0.57507(12) 1.28699(13) 0.0431(4) Uani 1 1 d . . .
C2 C 0.38061(16) 0.34051(17) 0.89364(18) 0.0284(5) Uani 1 1 d . . .
C3 C 0.27972(15) 0.35745(18) 0.92125(19) 0.0299(5) Uani 1 1 d . . .
C4 C 0.26280(16) 0.39325(17) 1.03187(19) 0.0304(5) Uani 1 1 d . . .
C1 C 0.46335(16) 0.35468(17) 0.97557(19) 0.0291(5) Uani 1 1 d . . .
C5 C 0.34561(17) 0.40543(18) 1.11240(19) 0.0309(5) Uani 1 1 d . . .
C6 C 0.44657(16) 0.38582(17) 1.08528(19) 0.0310(5) Uani 1 1 d . . .
C7 C 0.57335(16) 0.34436(18) 0.94810(19) 0.0357(6) Uani 1 1 d . . .
H7A H 0.5898 0.3853 0.9071 0.043 Uiso 1 1 calc R . .
H7B H 0.6253 0.3799 1.0171 0.043 Uiso 1 1 calc R . .
C9 C 0.32914(18) 0.44929(18) 1.23156(18) 0.0365(6) Uani 1 1 d . . .
H9A H 0.2552 0.4265 1.2336 0.044 Uiso 1 1 calc R . .
H9B H 0.3730 0.4177 1.2679 0.044 Uiso 1 1 calc R . .
C8 C 0.19054(16) 0.34378(19) 0.8347(2) 0.0365(6) Uani 1 1 d . . .
H8A H 0.1977 0.2841 0.7603 0.044 Uiso 1 1 calc R . .
H8B H 0.1227 0.3209 0.8508 0.044 Uiso 1 1 calc R . .
C16 C 0.67128(17) 0.2006(2) 0.8402(2) 0.0368(6) Uani 1 1 d . . .
C10 C 0.39869(17) 0.30705(19) 0.77553(19) 0.0374(6) Uani 1 1 d . . .
H10A H 0.4716 0.3397 0.7793 0.045 Uiso 1 1 calc R . .
H10B H 0.3525 0.3419 0.7451 0.045 Uiso 1 1 calc R . .
C22 C 0.12064(17) 0.4670(2) 0.7700(2) 0.0348(6) Uani 1 1 d . . .
C17 C 0.76296(17) 0.2838(2) 0.8775(2) 0.0455(7) Uani 1 1 d . . .
H17 H 0.7651 0.3604 0.9336 0.055 Uiso 1 1 calc R . .
C12 C 0.15458(17) 0.4170(2) 1.0629(2) 0.0440(6) Uani 1 1 d . . .
H12A H 0.1198 0.4425 1.0149 0.053 Uiso 1 1 calc R . .
H12B H 0.1645 0.4802 1.1402 0.053 Uiso 1 1 calc R . .
C28 C 0.34073(16) 0.6392(2) 1.39439(19) 0.0360(6) Uani 1 1 d . . .
C27 C 0.03295(17) 0.3810(2) 0.7022(2) 0.0404(6) Uani 1 1 d . . .
H27 H 0.0226 0.3097 0.7013 0.049 Uiso 1 1 calc R . .
C23 C 0.13602(19) 0.5723(2) 0.7707(2) 0.0462(7) Uani 1 1 d . . .
H23 H 0.1950 0.6303 0.8166 0.055 Uiso 1 1 calc R . .
C14 C 0.53452(17) 0.3929(2) 1.1714(2) 0.0440(6) Uani 1 1 d . . .
H14A H 0.5191 0.4391 1.2465 0.053 Uiso 1 1 calc R . .
H14B H 0.6013 0.4320 1.1671 0.053 Uiso 1 1 calc R . .
C29 C 0.3525(2) 0.7582(2) 1.4356(2) 0.0536(7) Uani 1 1 d . . .
H29 H 0.3714 0.7905 1.3912 0.064 Uiso 1 1 calc R . .
C33 C 0.31217(17) 0.5905(2) 1.4592(2) 0.0415(6) Uani 1 1 d . . .
H33 H 0.3049 0.5102 1.4313 0.050 Uiso 1 1 calc R . .
C26 C -0.03936(19) 0.4020(2) 0.6357(2) 0.0526(7) Uani 1 1 d . . .
H26 H -0.0989 0.3446 0.5906 0.063 Uiso 1 1 calc R . .
C21 C 0.6690(2) 0.0866(2) 0.7572(2) 0.0536(8) Uani 1 1 d . . .
H21 H 0.6071 0.0304 0.7324 0.064 Uiso 1 1 calc R . .
C20 C 0.7583(2) 0.0566(2) 0.7117(3) 0.0678(9) Uani 1 1 d . . .
H20 H 0.7567 -0.0201 0.6560 0.081 Uiso 1 1 calc R . .
C25 C -0.0244(2) 0.5063(3) 0.6356(2) 0.0574(8) Uani 1 1 d . . .
H25 H -0.0732 0.5195 0.5904 0.069 Uiso 1 1 calc R . .
C11 C 0.37804(18) 0.17509(19) 0.69535(19) 0.0478(7) Uani 1 1 d . . .
H11A H 0.3896 0.1600 0.6219 0.072 Uiso 1 1 calc R . .
H11B H 0.3059 0.1419 0.6906 0.072 Uiso 1 1 calc R . .
H11C H 0.4257 0.1402 0.7230 0.072 Uiso 1 1 calc R . .
C24 C 0.0638(2) 0.5918(2) 0.7032(2) 0.0558(8) Uani 1 1 d . . .
H24 H 0.0746 0.6626 0.7032 0.067 Uiso 1 1 calc R . .
C15 C 0.5453(2) 0.2716(2) 1.1514(2) 0.0620(8) Uani 1 1 d . . .
H15A H 0.5634 0.2269 1.0784 0.093 Uiso 1 1 calc R . .
H15B H 0.4791 0.2326 1.1551 0.093 Uiso 1 1 calc R . .
H15C H 0.6003 0.2787 1.2081 0.093 Uiso 1 1 calc R . .
C18 C 0.8520(2) 0.2512(2) 0.8299(2) 0.0593(8) Uani 1 1 d . . .
H18 H 0.9142 0.3069 0.8544 0.071 Uiso 1 1 calc R . .
C13 C 0.08274(18) 0.3095(2) 1.0509(2) 0.0579(8) Uani 1 1 d . . .
H13A H 0.0690 0.2481 0.9736 0.087 Uiso 1 1 calc R . .
H13B H 0.0168 0.3298 1.0743 0.087 Uiso 1 1 calc R . .
H13C H 0.1173 0.2829 1.0972 0.087 Uiso 1 1 calc R . .
C19 C 0.8502(2) 0.1389(3) 0.7477(3) 0.0694(9) Uani 1 1 d . . .
H19 H 0.9105 0.1183 0.7163 0.083 Uiso 1 1 calc R . .
C32 C 0.29442(19) 0.6633(3) 1.5664(2) 0.0580(8) Uani 1 1 d . . .
H32 H 0.2741 0.6311 1.6105 0.070 Uiso 1 1 calc R . .
C31 C 0.3062(2) 0.7813(3) 1.6087(3) 0.0706(9) Uani 1 1 d . . .
H31 H 0.2943 0.8292 1.6811 0.085 Uiso 1 1 calc R . .
C30 C 0.3358(2) 0.8289(2) 1.5434(3) 0.0700(9) Uani 1 1 d . . .
H30 H 0.3447 0.9096 1.5722 0.084 Uiso 1 1 calc R . .
C39 C 0.3669(3) 0.3239(3) 1.4981(3) 0.0780(10) Uani 1 1 d . . .
H39 H 0.4265 0.3491 1.5537 0.094 Uiso 1 1 calc R . .
C41 C 0.1883(3) 0.3150(3) 1.4517(4) 0.0771(11) Uani 1 1 d . . .
H41 H 0.1247 0.3344 1.4754 0.092 Uiso 1 1 calc R . .
C42 C 0.1900(3) 0.2505(3) 1.3381(4) 0.0863(11) Uani 1 1 d . . .
H42 H 0.1285 0.2260 1.2849 0.104 Uiso 1 1 calc R . .
C40 C 0.2758(3) 0.3500(3) 1.5279(3) 0.0797(10) Uani 1 1 d . . .
H40 H 0.2725 0.3940 1.6039 0.096 Uiso 1 1 calc R . .
C37 C 0.2886(4) 0.2224(3) 1.3049(3) 0.0896(12) Uani 1 1 d . . .
H37 H 0.2942 0.1793 1.2294 0.108 Uiso 1 1 calc R . .
C38 C 0.3765(3) 0.2624(3) 1.3903(4) 0.0754(10) Uani 1 1 d . . .
H38 H 0.4424 0.2459 1.3719 0.090 Uiso 1 1 calc R . .
C35 C 0.0926(2) -0.0093(3) 0.5485(3) 0.0696(9) Uani 1 1 d . . .
H35 H 0.1564 -0.0160 0.5811 0.084 Uiso 1 1 calc R . .
C36 C 0.0012(2) -0.0839(2) 0.5313(2) 0.0636(8) Uani 1 1 d . . .
H36 H 0.0022 -0.1403 0.5533 0.076 Uiso 1 1 calc R . .
C34 C 0.0913(2) 0.0753(3) 0.5183(2) 0.0638(8) Uani 1 1 d . . .
H34 H 0.1538 0.1269 0.5317 0.077 Uiso 1 1 calc R . .
C49 C 0.1797(10) 1.0416(17) 1.8543(17) 0.070(4) Uani 0.50 1 d PD A 1
H49 H 0.1688 1.0825 1.8159 0.084 Uiso 0.50 1 calc PR A 1
C44 C 0.2821(11) 1.0487(12) 1.9032(12) 0.060(4) Uani 0.50 1 d PD A 1
H44 H 0.3375 1.0931 1.8934 0.072 Uiso 0.50 1 calc PR A 1
C48 C 0.0936(14) 0.9736(17) 1.8626(17) 0.133(7) Uani 0.50 1 d PD A 1
H48 H 0.0246 0.9589 1.8250 0.160 Uiso 0.50 1 calc PR A 1
C46 C 0.2237(11) 0.9307(16) 1.9798(17) 0.079(5) Uani 0.50 1 d PD A 1
H46 H 0.2341 0.8900 2.0184 0.094 Uiso 0.50 1 calc PR A 1
C47 C 0.1224(11) 0.9300(19) 1.9335(19) 0.081(5) Uani 0.50 1 d PD A 1
H47 H 0.0664 0.8958 1.9526 0.098 Uiso 0.50 1 calc PR A 1
C45 C 0.3086(12) 0.9950(11) 1.9655(13) 0.085(5) Uani 0.50 1 d PD A 1
H45 H 0.3787 1.0017 1.9957 0.102 Uiso 0.50 1 calc PR A 1
C50 C 0.3067(12) 1.0395(16) 1.9330(15) 0.103(7) Uani 0.50 1 d PD B 2
H50 H 0.3756 1.0765 1.9403 0.123 Uiso 0.50 1 calc PR B 2
C55 C 0.2191(11) 1.0431(14) 1.8676(14) 0.069(4) Uani 0.50 1 d PD B 2
H55 H 0.2302 1.0849 1.8297 0.083 Uiso 0.50 1 calc PR B 2
C52 C 0.1777(11) 0.9225(17) 1.9755(19) 0.077(5) Uani 0.50 1 d PD B 2
H52 H 0.1655 0.8872 2.0190 0.093 Uiso 0.50 1 calc PR B 2
C51 C 0.2815(11) 0.9753(16) 1.9862(15) 0.092(6) Uani 0.50 1 d PD B 2
H51 H 0.3358 0.9674 2.0305 0.111 Uiso 0.50 1 calc PR B 2
C54 C 0.1161(10) 0.9878(13) 1.8559(12) 0.065(3) Uani 0.50 1 d PD B 2
H54 H 0.0613 0.9974 1.8134 0.078 Uiso 0.50 1 calc PR B 2
C53 C 0.0908(16) 0.919(2) 1.904(2) 0.096(5) Uani 0.50 1 d PD B 2
H53 H 0.0235 0.8752 1.8909 0.115 Uiso 0.50 1 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'
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
C22 O2 C8 117.92(17) .
C16 O1 C7 115.63(16) .
C28 O3 C9 118.05(16) .
C3 C2 C10 119.7(2) .
C1 C2 C3 119.53(19) .
C1 C2 C10 120.76(18) .
C2 C3 C4 120.3(2) .
C2 C3 C8 120.16(19) .
C4 C3 C8 119.42(19) .
C3 C4 C12 120.2(2) .
C5 C4 C3 119.49(19) .
C5 C4 C12 120.3(2) .
C2 C1 C6 120.76(19) .
C2 C1 C7 119.47(19) .
C6 C1 C7 119.6(2) .
C4 C5 C6 120.8(2) .
C4 C5 C9 119.42(19) .
C6 C5 C9 119.6(2) .
C1 C6 C5 119.0(2) .
C1 C6 C14 120.48(19) .
C5 C6 C14 120.5(2) .
O1 C7 C1 109.27(16) .
O1 C7 H7A 109.8 .
O1 C7 H7B 109.8 .
C1 C7 H7A 109.8 .
C1 C7 H7B 109.8 .
H7A C7 H7B 108.3 .
O3 C9 C5 105.71(17) .
O3 C9 H9A 110.6 .
O3 C9 H9B 110.6 .
C5 C9 H9A 110.6 .
C5 C9 H9B 110.6 .
H9A C9 H9B 108.7 .
O2 C8 C3 106.84(17) .
O2 C8 H8A 110.4 .
O2 C8 H8B 110.4 .
C3 C8 H8A 110.4 .
C3 C8 H8B 110.4 .
H8A C8 H8B 108.6 .
O1 C16 C17 123.9(2) .
O1 C16 C21 115.9(2) .
C17 C16 C21 120.2(2) .
C2 C10 H10A 108.8 .
C2 C10 H10B 108.8 .
C2 C10 C11 113.76(19) .
H10A C10 H10B 107.7 .
C11 C10 H10A 108.8 .
C11 C10 H10B 108.8 .
O2 C22 C27 124.4(2) .
O2 C22 C23 115.5(2) .
C23 C22 C27 120.1(2) .
C16 C17 H17 120.6 .
C16 C17 C18 118.8(2) .
C18 C17 H17 120.6 .
C4 C12 H12A 109.0 .
C4 C12 H12B 109.0 .
C4 C12 C13 112.73(18) .
H12A C12 H12B 107.8 .
C13 C12 H12A 109.0 .
C13 C12 H12B 109.0 .
O3 C28 C29 115.7(2) .
O3 C28 C33 123.5(2) .
C33 C28 C29 120.8(2) .
C22 C27 H27 120.3 .
C22 C27 C26 119.4(2) .
C26 C27 H27 120.3 .
C22 C23 H23 120.1 .
C22 C23 C24 119.9(2) .
C24 C23 H23 120.1 .
C6 C14 H14A 109.4 .
C6 C14 H14B 109.4 .
C6 C14 C15 111.15(19) .
H14A C14 H14B 108.0 .
C15 C14 H14A 109.4 .
C15 C14 H14B 109.4 .
C28 C29 H29 120.4 .
C28 C29 C30 119.2(3) .
C30 C29 H29 120.4 .
C28 C33 H33 120.6 .
C28 C33 C32 118.7(2) .
C32 C33 H33 120.6 .
C27 C26 H26 119.6 .
C25 C26 C27 120.8(3) .
C25 C26 H26 119.6 .
C16 C21 H21 120.1 .
C20 C21 C16 119.8(2) .
C20 C21 H21 120.1 .
C21 C20 H20 119.7 .
C21 C20 C19 120.6(2) .
C19 C20 H20 119.7 .
C26 C25 H25 120.2 .
C26 C25 C24 119.6(3) .
C24 C25 H25 120.2 .
C10 C11 H11A 109.5 .
C10 C11 H11B 109.5 .
C10 C11 H11C 109.5 .
H11A C11 H11B 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C23 C24 C25 120.2(3) .
C23 C24 H24 119.9 .
C25 C24 H24 119.9 .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15B 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C17 C18 H18 119.4 .
C19 C18 C17 121.2(2) .
C19 C18 H18 119.4 .
C12 C13 H13A 109.5 .
C12 C13 H13B 109.5 .
C12 C13 H13C 109.5 .
H13A C13 H13B 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C20 C19 H19 120.3 .
C18 C19 C20 119.3(2) .
C18 C19 H19 120.3 .
C33 C32 H32 119.4 .
C31 C32 C33 121.2(3) .
C31 C32 H32 119.4 .
C32 C31 H31 120.3 .
C32 C31 C30 119.4(3) .
C30 C31 H31 120.3 .
C29 C30 H30 119.7 .
C31 C30 C29 120.6(3) .
C31 C30 H30 119.7 .
C40 C39 H39 119.1 .
C40 C39 C38 121.9(4) .
C38 C39 H39 119.1 .
C42 C41 H41 119.4 .
C40 C41 H41 119.4 .
C40 C41 C42 121.2(3) .
C41 C42 H42 121.0 .
C41 C42 C37 117.9(3) .
C37 C42 H42 121.0 .
C39 C40 C41 121.3(4) .
C39 C40 H40 119.4 .
C41 C40 H40 119.4 .
C42 C37 H37 121.4 .
C38 C37 C42 117.2(3) .
C38 C37 H37 121.4 .
C39 C38 C37 120.6(3) .
C39 C38 H38 119.7 .
C37 C38 H38 119.7 .
C36 C35 H35 119.8 .
C36 C35 C34 120.5(3) .
C34 C35 H35 119.8 .
C35 C36 H36 120.2 .
C34 C36 C35 119.5(3) 2_556
C34 C36 H36 120.2 2_556
C35 C34 H34 120.0 .
C36 C34 C35 119.9(3) 2_556
C36 C34 H34 120.0 2_556
C44 C49 H49 119.9 .
C48 C49 H49 119.9 .
C48 C49 C44 120.2(19) .
C49 C44 H44 117.2 .
C45 C44 C49 125.6(17) .
C45 C44 H44 117.2 .
C49 C48 H48 123.9 .
C49 C48 C47 112.2(16) .
C47 C48 H48 123.9 .
C47 C46 H46 121.6 .
C47 C46 C45 116.9(16) .
C45 C46 H46 121.6 .
C48 C47 H47 115.6 .
C46 C47 C48 128.8(15) .
C46 C47 H47 115.6 .
C44 C45 C46 115.6(15) .
C44 C45 H45 122.2 .
C46 C45 H45 122.2 .
C55 C50 H50 123.2 .
C51 C50 H50 123.2 .
C51 C50 C55 113.5(16) .
C50 C55 H55 118.2 .
C54 C55 C50 123.6(15) .
C54 C55 H55 118.2 .
C51 C52 H52 117.7 .
C51 C52 C53 125(2) .
C53 C52 H52 117.7 .
C50 C51 H51 118.9 .
C52 C51 C50 122.2(19) .
C52 C51 H51 118.9 .
C55 C54 H54 118.4 .
C55 C54 C53 123.2(12) .
C53 C54 H54 118.4 .
C52 C53 C54 112.4(17) .
C52 C53 H53 123.8 .
C54 C53 H53 123.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C8 1.444(2) .
O2 C22 1.373(3) .
O1 C7 1.433(2) .
O1 C16 1.374(2) .
O3 C9 1.440(2) .
O3 C28 1.370(2) .
C2 C3 1.401(3) .
C2 C1 1.397(3) .
C2 C10 1.513(3) .
C3 C4 1.407(3) .
C3 C8 1.496(3) .
C4 C5 1.394(3) .
C4 C12 1.521(3) .
C1 C6 1.406(3) .
C1 C7 1.505(3) .
C5 C6 1.406(3) .
C5 C9 1.499(3) .
C6 C14 1.515(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C16 C17 1.377(3) .
C16 C21 1.384(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.524(3) .
C22 C27 1.381(3) .
C22 C23 1.378(3) .
C17 H17 0.9300 .
C17 C18 1.386(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.527(3) .
C28 C29 1.376(3) .
C28 C33 1.375(3) .
C27 H27 0.9300 .
C27 C26 1.383(3) .
C23 H23 0.9300 .
C23 C24 1.379(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C15 1.519(3) .
C29 H29 0.9300 .
C29 C30 1.378(3) .
C33 H33 0.9300 .
C33 C32 1.383(3) .
C26 H26 0.9300 .
C26 C25 1.369(3) .
C21 H21 0.9300 .
C21 C20 1.371(3) .
C20 H20 0.9300 .
C20 C19 1.374(4) .
C25 H25 0.9300 .
C25 C24 1.383(4) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C24 H24 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C18 H18 0.9300 .
C18 C19 1.366(3) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C19 H19 0.9300 .
C32 H32 0.9300 .
C32 C31 1.361(4) .
C31 H31 0.9300 .
C31 C30 1.376(4) .
C30 H30 0.9300 .
C39 H39 0.9300 .
C39 C40 1.309(4) .
C39 C38 1.333(4) .
C41 H41 0.9300 .
C41 C42 1.378(5) .
C41 C40 1.325(4) .
C42 H42 0.9300 .
C42 C37 1.421(5) .
C40 H40 0.9300 .
C37 H37 0.9300 .
C37 C38 1.391(5) .
C38 H38 0.9300 .
C35 H35 0.9300 .
C35 C36 1.362(3) .
C35 C34 1.367(4) .
C36 H36 0.9300 .
C36 C34 1.357(4) 2_556
C34 C36 1.357(4) 2_556
C34 H34 0.9300 .
C49 H49 0.9300 .
C49 C44 1.3899(11) .
C49 C48 1.3897(11) .
C44 H44 0.9300 .
C44 C45 1.3899(10) .
C48 H48 0.9300 .
C48 C47 1.3899(10) .
C46 H46 0.9300 .
C46 C47 1.3898(11) .
C46 C45 1.3898(11) .
C47 H47 0.9300 .
C45 H45 0.9300 .
C50 H50 0.9300 .
C50 C55 1.3899(11) .
C50 C51 1.3900(11) .
C55 H55 0.9300 .
C55 C54 1.3897(11) .
C52 H52 0.9300 .
C52 C51 1.3897(11) .
C52 C53 1.3898(11) .
C51 H51 0.9300 .
C54 H54 0.9300 .
C54 C53 1.3899(11) .
C53 H53 0.9300 .
