#------------------------------------------------------------------------------
#$Date: 2019-11-25 09:18:25 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240596 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/99/4129990.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_4129990
loop_
_publ_author_name
'Hu, Pan'
'Lee, Sangsu'
'Herng, Tun Seng'
'Aratani, Naoki'
'Gonçalves, Théo P'
'Qi, Qingbiao'
'Shi, Xueliang'
'Yamada, Hiroko'
'Huang, Kuo-Wei'
'Ding, Jun'
'Kim, Dongho'
'Wu, Jishan'
_publ_section_title
;
 Toward Tetraradicaloid: The Effect of Fusion Mode on Radical Character
 and Chemical Reactivity.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1065
_journal_page_last               1077
_journal_paper_doi               10.1021/jacs.5b12532
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C58 H60 O2'
_chemical_formula_weight         789.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 119.4610(18)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.3642(16)
_cell_length_b                   16.1386(9)
_cell_length_c                   23.420(2)
_cell_measurement_reflns_used    9207
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.52
_cell_volume                     8676.2(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            163291
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.911
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7251
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Dark_Red
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         10778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0834P)²+8.1120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9068
_reflns_number_total             10778
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b12532_si_005.cif
_cod_data_source_block           E379
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        8676.1(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4129990
_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   0.982
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.58775(4) 0.67289(5) 0.41942(5) 0.02263(19) Uani 1 1 d . .
O2 O 0.34427(4) 0.59821(6) 0.39534(5) 0.0285(2) Uani 1 1 d . .
C1 C 0.78771(5) 0.82262(7) 0.52187(6) 0.0169(2) Uani 1 1 d . .
C2 C 0.81005(5) 0.74416(7) 0.53000(6) 0.0186(2) Uani 1 1 d . .
H2 H 0.8512 0.7383 0.5507 0.022 Uiso 1 1 calc R U
C3 C 0.77533(5) 0.67025(7) 0.50924(6) 0.0178(2) Uani 1 1 d . .
C4 C 0.80271(5) 0.59430(7) 0.51922(6) 0.0195(2) Uani 1 1 d . .
C5 C 0.76905(5) 0.51922(7) 0.49993(6) 0.0198(2) Uani 1 1 d . .
C6 C 0.79609(6) 0.44191(8) 0.51114(7) 0.0237(3) Uani 1 1 d . .
H6 H 0.8374 0.4392 0.5324 0.028 Uiso 1 1 calc R U
C7 C 0.76378(6) 0.36816(8) 0.49176(7) 0.0265(3) Uani 1 1 d . .
H7 H 0.7832 0.3164 0.4992 0.032 Uiso 1 1 calc R U
C8 C 0.70453(6) 0.37068(8) 0.46231(6) 0.0248(3) Uani 1 1 d . .
H8 H 0.6829 0.3205 0.4490 0.030 Uiso 1 1 calc R U
C9 C 0.67476(6) 0.44745(8) 0.45123(6) 0.0213(2) Uani 1 1 d . .
C10 C 0.61356(6) 0.45028(8) 0.42305(6) 0.0241(3) Uani 1 1 d . .
H10 H 0.5919 0.4001 0.4110 0.029 Uiso 1 1 calc R U
C11 C 0.58519(6) 0.52392(8) 0.41297(6) 0.0232(3) Uani 1 1 d . .
H11 H 0.5441 0.5243 0.3946 0.028 Uiso 1 1 calc R U
C12 C 0.61578(5) 0.59945(8) 0.42924(6) 0.0196(2) Uani 1 1 d . .
C13 C 0.67718(5) 0.60114(7) 0.45768(6) 0.0175(2) Uani 1 1 d . .
C14 C 0.70655(5) 0.52338(7) 0.46916(6) 0.0185(2) Uani 1 1 d . .
C15 C 0.52579(5) 0.67511(9) 0.39683(7) 0.0244(3) Uani 1 1 d . .
H15A H 0.5160 0.7280 0.4105 0.029 Uiso 1 1 calc R U
H15B H 0.5156 0.6293 0.4175 0.029 Uiso 1 1 calc R U
C16 C 0.49012(6) 0.66694(9) 0.32258(6) 0.0251(3) Uani 1 1 d . .
H16A H 0.5028 0.6168 0.3086 0.030 Uiso 1 1 calc R U
H16B H 0.4976 0.7156 0.3020 0.030 Uiso 1 1 calc R U
C17 C 0.42471(6) 0.66096(9) 0.29857(7) 0.0267(3) Uani 1 1 d . .
H17A H 0.4177 0.6154 0.3222 0.032 Uiso 1 1 calc R U
H17B H 0.4114 0.7132 0.3092 0.032 Uiso 1 1 calc R U
C18 C 0.38898(6) 0.64530(9) 0.22483(7) 0.0263(3) Uani 1 1 d . .
H18A H 0.4026 0.5932 0.2144 0.032 Uiso 1 1 calc R U
H18B H 0.3962 0.6909 0.2015 0.032 Uiso 1 1 calc R U
C19 C 0.32316(6) 0.63886(9) 0.19922(7) 0.0282(3) Uani 1 1 d . .
H19A H 0.3043 0.6149 0.1545 0.034 Uiso 1 1 calc R U
H19B H 0.3164 0.6003 0.2277 0.034 Uiso 1 1 calc R U
C20 C 0.29461(7) 0.72080(10) 0.19696(9) 0.0375(4) Uani 1 1 d . .
H20A H 0.3138 0.7459 0.2407 0.056 Uiso 1 1 calc R U
H20B H 0.2533 0.7118 0.1827 0.056 Uiso 1 1 calc R U
H20C H 0.2982 0.7579 0.1660 0.056 Uiso 1 1 calc R U
C21 C 0.86773(5) 0.59022(7) 0.54842(7) 0.0213(2) Uani 1 1 d . .
C22 C 0.90394(6) 0.58308(9) 0.61626(7) 0.0286(3) Uani 1 1 d . .
C23 C 0.96449(6) 0.58170(10) 0.64194(8) 0.0338(3) Uani 1 1 d . .
H23 H 0.9890 0.5760 0.6880 0.041 Uiso 1 1 calc R U
C24 C 0.98957(6) 0.58843(9) 0.60232(8) 0.0310(3) Uani 1 1 d . .
C25 C 0.95299(6) 0.59602(8) 0.53516(7) 0.0277(3) Uani 1 1 d . .
H25 H 0.9696 0.6008 0.5073 0.033 Uiso 1 1 calc R U
C26 C 0.89249(6) 0.59679(8) 0.50745(7) 0.0240(3) Uani 1 1 d . .
C27 C 0.87858(7) 0.58032(13) 0.66150(8) 0.0444(4) Uani 1 1 d . .
H27A H 0.8690 0.6367 0.6686 0.067 Uiso 1 1 calc R U
H27B H 0.9071 0.5561 0.7036 0.067 Uiso 1 1 calc R U
H27C H 0.8432 0.5464 0.6417 0.067 Uiso 1 1 calc R U
C28 C 1.05513(7) 0.58885(11) 0.63065(10) 0.0422(4) Uani 1 1 d . .
H28A H 1.0740 0.5726 0.6769 0.063 Uiso 1 1 calc R U
H28B H 1.0679 0.6446 0.6270 0.063 Uiso 1 1 calc R U
H28C H 1.0658 0.5496 0.6064 0.063 Uiso 1 1 calc R U
C29 C 0.85473(7) 0.60785(11) 0.43472(7) 0.0349(3) Uani 1 1 d . .
H29A H 0.8403 0.6650 0.4254 0.052 Uiso 1 1 calc R U
H29B H 0.8217 0.5695 0.4184 0.052 Uiso 1 1 calc R U
H29C H 0.8776 0.5963 0.4129 0.052 Uiso 1 1 calc R U
C30 C 0.53391(5) 0.42508(7) 0.51148(6) 0.0159(2) Uani 1 1 d . .
C31 C 0.55340(5) 0.48875(7) 0.55630(6) 0.0162(2) Uani 1 1 d . .
H31 H 0.5893 0.4816 0.5957 0.019 Uiso 1 1 calc R U
C32 C 0.52274(5) 0.56511(7) 0.54698(5) 0.0158(2) Uani 1 1 d . .
C33 C 0.54810(5) 0.62893(7) 0.59180(6) 0.0174(2) Uani 1 1 d . .
C34 C 0.52054(5) 0.70900(7) 0.57893(6) 0.0182(2) Uani 1 1 d . .
C35 C 0.54811(6) 0.77634(8) 0.62010(6) 0.0221(3) Uani 1 1 d . .
H35 H 0.5860 0.7692 0.6566 0.026 Uiso 1 1 calc R U
C36 C 0.52127(6) 0.85415(8) 0.60888(6) 0.0238(3) Uani 1 1 d . .
H36 H 0.5413 0.8993 0.6371 0.029 Uiso 1 1 calc R U
C37 C 0.46618(6) 0.86512(8) 0.55734(6) 0.0231(3) Uani 1 1 d . .
H37 H 0.4480 0.9178 0.5501 0.028 Uiso 1 1 calc R U
C38 C 0.43601(5) 0.79836(8) 0.51457(6) 0.0208(2) Uani 1 1 d . .
C39 C 0.37829(6) 0.80760(8) 0.46336(7) 0.0261(3) Uani 1 1 d . .
H39 H 0.3601 0.8604 0.4553 0.031 Uiso 1 1 calc R U
C40 C 0.34806(6) 0.74170(9) 0.42505(7) 0.0282(3) Uani 1 1 d . .
H40 H 0.3084 0.7485 0.3924 0.034 Uiso 1 1 calc R U
C41 C 0.37489(5) 0.66390(8) 0.43342(6) 0.0223(3) Uani 1 1 d . .
C42 C 0.43381(5) 0.65217(7) 0.48016(6) 0.0174(2) Uani 1 1 d . .
C43 C 0.46337(5) 0.71978(7) 0.52357(6) 0.0177(2) Uani 1 1 d . .
C44 C 0.28261(5) 0.59282(9) 0.37445(7) 0.0261(3) Uani 1 1 d . .
H44A H 0.2739 0.6288 0.4028 0.031 Uiso 1 1 calc R U
H44B H 0.2729 0.5351 0.3797 0.031 Uiso 1 1 calc R U
C45 C 0.24522(6) 0.61907(9) 0.30353(7) 0.0260(3) Uani 1 1 d . .
H45A H 0.2543 0.5837 0.2752 0.031 Uiso 1 1 calc R U
H45B H 0.2545 0.6771 0.2984 0.031 Uiso 1 1 calc R U
C46 C 0.18018(5) 0.61196(9) 0.28149(7) 0.0266(3) Uani 1 1 d . .
H46A H 0.1574 0.6216 0.2336 0.032 Uiso 1 1 calc R U
H46B H 0.1719 0.5549 0.2901 0.032 Uiso 1 1 calc R U
C47 C 0.15989(6) 0.67312(9) 0.31600(7) 0.0289(3) Uani 1 1 d . .
H47A H 0.1841 0.6652 0.3640 0.035 Uiso 1 1 calc R U
H47B H 0.1668 0.7301 0.3058 0.035 Uiso 1 1 calc R U
C48 C 0.09625(6) 0.66504(11) 0.29742(8) 0.0351(3) Uani 1 1 d . .
H48A H 0.0717 0.6738 0.2496 0.042 Uiso 1 1 calc R U
H48B H 0.0890 0.6081 0.3074 0.042 Uiso 1 1 calc R U
C49 C 0.07840(6) 0.72623(10) 0.33327(8) 0.0338(3) Uani 1 1 d . .
H49A H 0.0998 0.7144 0.3804 0.051 Uiso 1 1 calc R U
H49B H 0.0365 0.7213 0.3172 0.051 Uiso 1 1 calc R U
H49C H 0.0873 0.7826 0.3254 0.051 Uiso 1 1 calc R U
C50 C 0.60533(5) 0.61649(7) 0.65298(6) 0.0172(2) Uani 1 1 d . .
C51 C 0.65748(5) 0.62172(8) 0.65095(6) 0.0210(2) Uani 1 1 d . .
C52 C 0.71010(5) 0.60810(8) 0.70815(6) 0.0236(3) Uani 1 1 d . .
H52 H 0.7454 0.6116 0.7067 0.028 Uiso 1 1 calc R U
C53 C 0.71229(6) 0.58953(8) 0.76725(6) 0.0239(3) Uani 1 1 d . .
C54 C 0.66041(6) 0.58550(8) 0.76875(6) 0.0230(3) Uani 1 1 d . .
H54 H 0.6614 0.5735 0.8090 0.028 Uiso 1 1 calc R U
C55 C 0.60667(5) 0.59858(7) 0.71252(6) 0.0196(2) Uani 1 1 d . .
C56 C 0.65700(6) 0.63855(10) 0.58748(7) 0.0302(3) Uani 1 1 d . .
H56A H 0.6443 0.5887 0.5601 0.045 Uiso 1 1 calc R U
H56B H 0.6963 0.6538 0.5967 0.045 Uiso 1 1 calc R U
H56C H 0.6301 0.6841 0.5644 0.045 Uiso 1 1 calc R U
C57 C 0.76975(7) 0.57160(10) 0.82748(7) 0.0360(3) Uani 1 1 d . .
H57A H 0.7820 0.5150 0.8250 0.054 Uiso 1 1 calc R U
H57B H 0.7655 0.5772 0.8666 0.054 Uiso 1 1 calc R U
H57C H 0.7991 0.6109 0.8300 0.054 Uiso 1 1 calc R U
C58 C 0.55134(6) 0.59192(9) 0.71615(7) 0.0277(3) Uani 1 1 d . .
H58A H 0.5609 0.5798 0.7614 0.042 Uiso 1 1 calc R U
H58B H 0.5271 0.5472 0.6872 0.042 Uiso 1 1 calc R U
H58C H 0.5300 0.6444 0.7022 0.042 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'
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
C12 O1 C15 120.43(10) . .
C41 O2 C44 118.13(10) . .
C2 C1 C3 116.75(10) . 7_666
C2 C1 C13 124.69(11) . 7_666
C3 C1 C13 118.57(10) 7_666 7_666
C1 C2 C3 124.21(11) . .
C1 C2 H2 117.9 . .
C3 C2 H2 117.9 . .
C4 C3 C2 119.11(11) . .
C4 C3 C1 121.84(11) . 7_666
C2 C3 C1 119.04(10) . 7_666
C3 C4 C5 120.27(11) . .
C3 C4 C21 119.97(11) . .
C5 C4 C21 119.73(11) . .
C6 C5 C4 121.01(11) . .
C6 C5 C14 119.26(11) . .
C4 C5 C14 119.73(11) . .
C5 C6 C7 121.65(12) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C8 C7 C6 120.05(12) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C8 C9 120.75(12) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C10 C9 C8 121.02(11) . .
C10 C9 C14 118.73(11) . .
C8 C9 C14 120.24(12) . .
C11 C10 C9 120.89(11) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C10 C11 C12 121.09(12) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
O1 C12 C11 121.30(11) . .
O1 C12 C13 117.71(10) . .
C11 C12 C13 120.98(11) . .
C12 C13 C14 117.39(10) . .
C12 C13 C1 124.07(11) . 7_666
C14 C13 C1 118.50(10) . 7_666
C9 C14 C13 120.90(11) . .
C9 C14 C5 118.01(11) . .
C13 C14 C5 121.08(10) . .
O1 C15 C16 111.54(11) . .
O1 C15 H15A 109.3 . .
C16 C15 H15A 109.3 . .
O1 C15 H15B 109.3 . .
C16 C15 H15B 109.3 . .
H15A C15 H15B 108.0 . .
C15 C16 C17 112.11(11) . .
C15 C16 H16A 109.2 . .
C17 C16 H16A 109.2 . .
C15 C16 H16B 109.2 . .
C17 C16 H16B 109.2 . .
H16A C16 H16B 107.9 . .
C18 C17 C16 112.49(11) . .
C18 C17 H17A 109.1 . .
C16 C17 H17A 109.1 . .
C18 C17 H17B 109.1 . .
C16 C17 H17B 109.1 . .
H17A C17 H17B 107.8 . .
C17 C18 C19 113.76(11) . .
C17 C18 H18A 108.8 . .
C19 C18 H18A 108.8 . .
C17 C18 H18B 108.8 . .
C19 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
C20 C19 C18 113.74(12) . .
C20 C19 H19A 108.8 . .
C18 C19 H19A 108.8 . .
C20 C19 H19B 108.8 . .
C18 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C26 119.66(12) . .
C22 C21 C4 120.62(12) . .
C26 C21 C4 119.68(12) . .
C21 C22 C23 119.05(13) . .
C21 C22 C27 120.67(13) . .
C23 C22 C27 120.23(14) . .
C24 C23 C22 122.00(14) . .
C24 C23 H23 119.0 . .
C22 C23 H23 119.0 . .
C23 C24 C25 118.16(13) . .
C23 C24 C28 121.65(15) . .
C25 C24 C28 120.18(14) . .
C24 C25 C26 121.74(13) . .
C24 C25 H25 119.1 . .
C26 C25 H25 119.1 . .
C25 C26 C21 119.37(13) . .
C25 C26 C29 119.81(13) . .
C21 C26 C29 120.79(12) . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C28 H28A 109.5 . .
C24 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C24 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 C32 117.52(10) . 5_666
C31 C30 C42 123.95(10) . 5_666
C32 C30 C42 118.52(10) 5_666 5_666
C30 C31 C32 123.80(10) . .
C30 C31 H31 118.1 . .
C32 C31 H31 118.1 . .
C33 C32 C31 119.93(10) . .
C33 C32 C30 121.43(11) . 5_666
C31 C32 C30 118.59(10) . 5_666
C32 C33 C34 120.18(10) . .
C32 C33 C50 120.59(10) . .
C34 C33 C50 119.20(10) . .
C35 C34 C43 119.21(11) . .
C35 C34 C33 121.08(11) . .
C43 C34 C33 119.70(10) . .
C34 C35 C36 121.64(11) . .
C34 C35 H35 119.2 . .
C36 C35 H35 119.2 . .
C37 C36 C35 120.01(12) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C38 120.51(11) . .
C36 C37 H37 119.7 . .
C38 C37 H37 119.7 . .
C39 C38 C37 121.12(11) . .
C39 C38 C43 118.53(11) . .
C37 C38 C43 120.33(11) . .
C40 C39 C38 120.93(12) . .
C40 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
C39 C40 C41 120.81(12) . .
C39 C40 H40 119.6 . .
C41 C40 H40 119.6 . .
O2 C41 C42 118.46(11) . .
O2 C41 C40 120.45(11) . .
C42 C41 C40 121.08(11) . .
C41 C42 C43 117.22(11) . .
C41 C42 C30 124.40(11) . 5_666
C43 C42 C30 118.35(10) . 5_666
C38 C43 C42 120.97(11) . .
C38 C43 C34 118.20(11) . .
C42 C43 C34 120.78(11) . .
O2 C44 C45 111.68(11) . .
O2 C44 H44A 109.3 . .
C45 C44 H44A 109.3 . .
O2 C44 H44B 109.3 . .
C45 C44 H44B 109.3 . .
H44A C44 H44B 107.9 . .
C44 C45 C46 111.40(11) . .
C44 C45 H45A 109.3 . .
C46 C45 H45A 109.3 . .
C44 C45 H45B 109.3 . .
C46 C45 H45B 109.3 . .
H45A C45 H45B 108.0 . .
C47 C46 C45 113.44(11) . .
C47 C46 H46A 108.9 . .
C45 C46 H46A 108.9 . .
C47 C46 H46B 108.9 . .
C45 C46 H46B 108.9 . .
H46A C46 H46B 107.7 . .
C48 C47 C46 114.69(12) . .
C48 C47 H47A 108.6 . .
C46 C47 H47A 108.6 . .
C48 C47 H47B 108.6 . .
C46 C47 H47B 108.6 . .
H47A C47 H47B 107.6 . .
C49 C48 C47 112.74(13) . .
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 . .
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 . .
C51 C50 C55 119.93(11) . .
C51 C50 C33 120.19(11) . .
C55 C50 C33 119.87(11) . .
C52 C51 C50 119.18(12) . .
C52 C51 C56 119.94(12) . .
C50 C51 C56 120.83(11) . .
C53 C52 C51 121.75(12) . .
C53 C52 H52 119.1 . .
C51 C52 H52 119.1 . .
C54 C53 C52 118.49(11) . .
C54 C53 C57 121.17(13) . .
C52 C53 C57 120.31(13) . .
C53 C54 C55 121.64(12) . .
C53 C54 H54 119.2 . .
C55 C54 H54 119.2 . .
C54 C55 C50 119.00(12) . .
C54 C55 C58 119.83(12) . .
C50 C55 C58 121.16(11) . .
C51 C56 H56A 109.5 . .
C51 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C51 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C53 C57 H57A 109.5 . .
C53 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C53 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C55 C58 H58A 109.5 . .
C55 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C55 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C12 1.3552(15) .
O1 C15 1.4488(14) .
O2 C41 1.3648(15) .
O2 C44 1.4515(15) .
C1 C2 1.3699(17) .
C1 C3 1.4543(16) 7_666
C1 C13 1.4712(16) 7_666
C2 C3 1.4350(16) .
C2 H2 0.9500 .
C3 C4 1.3828(17) .
C3 C1 1.4542(16) 7_666
C4 C5 1.4371(16) .
C4 C21 1.5024(17) .
C5 C6 1.3962(17) .
C5 C14 1.4392(17) .
C6 C7 1.4029(18) .
C6 H6 0.9500 .
C7 C8 1.363(2) .
C7 H7 0.9500 .
C8 C9 1.4206(18) .
C8 H8 0.9500 .
C9 C10 1.4118(18) .
C9 C14 1.4263(16) .
C10 C11 1.3617(19) .
C10 H10 0.9500 .
C11 C12 1.4068(17) .
C11 H11 0.9500 .
C12 C13 1.4156(17) .
C13 C14 1.4289(17) .
C13 C1 1.4712(16) 7_666
C15 C16 1.5222(19) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.5314(17) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.5276(19) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.5356(18) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.510(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.3990(19) .
C21 C26 1.4053(19) .
C22 C23 1.402(2) .
C22 C27 1.506(2) .
C23 C24 1.384(2) .
C23 H23 0.9500 .
C24 C25 1.388(2) .
C24 C28 1.516(2) .
C25 C26 1.3954(18) .
C25 H25 0.9500 .
C26 C29 1.502(2) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.3752(16) .
C30 C32 1.4556(15) 5_666
C30 C42 1.4673(16) 5_666
C31 C32 1.4305(16) .
C31 H31 0.9500 .
C32 C33 1.3854(16) .
C32 C30 1.4555(15) 5_666
C33 C34 1.4398(17) .
C33 C50 1.4977(16) .
C34 C35 1.3963(17) .
C34 C43 1.4355(16) .
C35 C36 1.4014(18) .
C35 H35 0.9500 .
C36 C37 1.3687(18) .
C36 H36 0.9500 .
C37 C38 1.4188(18) .
C37 H37 0.9500 .
C38 C39 1.4075(17) .
C38 C43 1.4225(17) .
C39 C40 1.3666(19) .
C39 H39 0.9500 .
C40 C41 1.4068(18) .
C40 H40 0.9500 .
C41 C42 1.4050(16) .
C42 C43 1.4326(16) .
C42 C30 1.4674(16) 5_666
C44 C45 1.5164(19) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.5328(17) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.529(2) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.5179(19) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.513(2) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C51 1.4015(17) .
C50 C55 1.4072(17) .
C51 C52 1.3925(17) .
C51 C56 1.5049(18) .
C52 C53 1.3893(19) .
C52 H52 0.9500 .
C53 C54 1.3871(19) .
C53 C57 1.5054(18) .
C54 C55 1.3968(17) .
C54 H54 0.9500 .
C55 C58 1.5061(18) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
