#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:44:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180153 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/49/7104972.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_7104972
loop_
_publ_author_name
'Latorre, Alfonso'
'Urbano, Antonio'
'Carreño, M Carmen'
_publ_section_title
;
 Dynamic kinetic resolution in the asymmetric synthesis of
 atropisomeric biaryl[4] and [5]helicene quinones.
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6652
_journal_page_last               6654
_journal_paper_doi               10.1039/b907653k
_journal_year                    2009
_chemical_formula_sum            'C34 H26 O3'
_chemical_formula_weight         482.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                116.0420(10)
_cell_angle_beta                 90.402(3)
_cell_angle_gamma                95.849(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1039(6)
_cell_length_b                   11.6511(7)
_cell_length_c                   11.8095(7)
_cell_measurement_reflns_used    19845
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.53
_cell_measurement_theta_min      2.80
_cell_volume                     1240.50(13)
_computing_cell_refinement       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_collection       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_reduction        'SAINT+ Version 7.06A Bruker-Nonius, 2004'
_computing_molecular_graphics    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_publication_material  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
Fullsphere data collection, phi and omega scans
;
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22716
_diffrn_reflns_theta_full        39.53
_diffrn_reflns_theta_max         39.53
_diffrn_reflns_theta_min         2.80
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9883
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
TWINABS; Sheldrick, G. TWINABS (Version 1.05), Bruker Nonius scaling and
corrections for twinned crystals University of Goettingen, Germany, 2003.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.5(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         22716
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0584
_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)+(0.1162P)²+0.0176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1639
_reflns_number_gt                19845
_reflns_number_total             22716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907653k.txt
_cod_data_source_block           p-ar-5t
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7104972
loop_
_symmetry_equiv_pos_as_xyz
'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
C1A C 0.07817(14) 0.69591(12) 0.79506(10) 0.00984(19) Uani 1 1 d . . .
O1A O 0.01831(13) 0.65896(10) 0.96905(9) 0.0159(2) Uani 1 1 d . . .
C2A C 0.09495(15) 0.62716(13) 0.86639(11) 0.0121(2) Uani 1 1 d . . .
O2A O 0.0555(2) 1.28507(14) 0.91410(15) 0.0335(3) Uani 1 1 d . . .
C3A C 0.18315(17) 0.53535(14) 0.83408(12) 0.0162(2) Uani 1 1 d . . .
H3A H 0.1938 0.4907 0.8836 0.019 Uiso 1 1 calc R . .
O3A O 0.33120(11) 0.88503(11) 0.76871(9) 0.01467(18) Uani 1 1 d . . .
C4A C 0.25580(17) 0.51006(14) 0.72729(12) 0.0160(2) Uani 1 1 d . . .
H4A H 0.3186 0.4494 0.7058 0.019 Uiso 1 1 calc R . .
C5A C 0.23829(15) 0.57148(13) 0.65188(11) 0.0128(2) Uani 1 1 d . . .
C6A C 0.30956(16) 0.53924(14) 0.53229(12) 0.0155(2) Uani 1 1 d . . .
H6A1 H 0.3513 0.4592 0.5092 0.019 Uiso 1 1 calc R . .
H6A2 H 0.3807 0.6095 0.5449 0.019 Uiso 1 1 calc R . .
C7A C 0.20962(16) 0.52144(14) 0.42694(11) 0.0150(2) Uani 1 1 d . . .
H7A1 H 0.2567 0.5075 0.3495 0.018 Uiso 1 1 calc R . .
H7A2 H 0.1444 0.4450 0.4078 0.018 Uiso 1 1 calc R . .
C8A C 0.13816(15) 0.63917(13) 0.46753(11) 0.0128(2) Uani 1 1 d . . .
C9A C 0.07971(17) 0.67012(15) 0.36796(11) 0.0166(2) Uani 1 1 d . . .
H9A1 H 0.0564 0.5898 0.2895 0.020 Uiso 1 1 calc R . .
H9A2 H 0.1463 0.7266 0.3487 0.020 Uiso 1 1 calc R . .
C10A C -0.04503(16) 0.73759(16) 0.41437(12) 0.0171(3) Uani 1 1 d . . .
H10A H -0.0791 0.7642 0.3518 0.020 Uiso 1 1 calc R . .
H10B H -0.1155 0.6779 0.4247 0.020 Uiso 1 1 calc R . .
C11A C -0.01010(15) 0.85397(14) 0.53900(11) 0.0133(2) Uani 1 1 d . . .
C12A C -0.06374(17) 0.96886(16) 0.56906(13) 0.0175(3) Uani 1 1 d . . .
H12A H -0.1267 0.9736 0.5116 0.021 Uiso 1 1 calc R . .
C13A C -0.02595(18) 1.07636(15) 0.68216(13) 0.0180(3) Uani 1 1 d . . .
H13A H -0.0676 1.1524 0.7048 0.022 Uiso 1 1 calc R . .
C14A C 0.07361(16) 1.07227(13) 0.76247(12) 0.0135(2) Uani 1 1 d . . .
C15A C 0.11298(19) 1.18896(15) 0.88304(14) 0.0192(3) Uani 1 1 d . . .
C16A C 0.22200(18) 1.18672(15) 0.96647(13) 0.0181(3) Uani 1 1 d . . .
C17A C 0.28665(16) 1.08167(14) 0.92902(12) 0.0160(2) Uani 1 1 d . . .
H17A H 0.3565 1.0815 0.9832 0.019 Uiso 1 1 calc R . .
C18A C 0.25359(14) 0.96650(12) 0.80714(11) 0.0115(2) Uani 1 1 d . . .
C19A C 0.13226(14) 0.95879(13) 0.73127(11) 0.01058(19) Uani 1 1 d . . .
C20A C 0.08280(14) 0.84551(12) 0.62379(10) 0.01053(19) Uani 1 1 d . . .
C21A C 0.12650(14) 0.71763(12) 0.59220(10) 0.01039(19) Uani 1 1 d . . .
C22A C 0.14920(13) 0.66584(12) 0.68483(10) 0.00941(18) Uani 1 1 d . . .
C23A C 0.0262(2) 0.58863(18) 1.04089(15) 0.0246(3) Uani 1 1 d . . .
H23A H 0.0025 0.4967 0.9860 0.037 Uiso 1 1 calc R . .
H23B H -0.0357 0.6176 1.1088 0.037 Uiso 1 1 calc R . .
H23C H 0.1173 0.6031 1.0774 0.037 Uiso 1 1 calc R . .
C24A C 0.2539(2) 1.30347(18) 1.09045(16) 0.0284(4) Uani 1 1 d . . .
H24A H 0.3180 1.2855 1.1415 0.043 Uiso 1 1 calc R . .
H24B H 0.1721 1.3253 1.1354 0.043 Uiso 1 1 calc R . .
H24C H 0.2924 1.3758 1.0753 0.043 Uiso 1 1 calc R . .
C25A C -0.01025(14) 0.80053(12) 0.84629(10) 0.01004(19) Uani 1 1 d . . .
C26A C 0.02958(15) 0.90628(13) 0.95917(11) 0.0119(2) Uani 1 1 d . . .
H26A H 0.1101 0.9086 1.0026 0.014 Uiso 1 1 calc R . .
C27A C -0.04613(16) 1.01111(14) 1.01178(12) 0.0146(2) Uani 1 1 d . . .
H27A H -0.0166 1.0826 1.0897 0.017 Uiso 1 1 calc R . .
C28A C -0.16191(16) 1.00958(14) 0.95041(13) 0.0150(2) Uani 1 1 d . . .
H28A H -0.2101 1.0822 0.9836 0.018 Uiso 1 1 calc R . .
C29A C -0.21088(15) 0.90020(14) 0.83741(12) 0.0133(2) Uani 1 1 d . . .
C30A C -0.33505(17) 0.89338(17) 0.77753(15) 0.0191(3) Uani 1 1 d . . .
H30A H -0.3861 0.9639 0.8123 0.023 Uiso 1 1 calc R . .
C31A C -0.38297(18) 0.78595(18) 0.66945(17) 0.0226(3) Uani 1 1 d . . .
H31A H -0.4663 0.7830 0.6299 0.027 Uiso 1 1 calc R . .
C32A C -0.30844(17) 0.68004(17) 0.61718(15) 0.0204(3) Uani 1 1 d . . .
H32A H -0.3421 0.6060 0.5427 0.024 Uiso 1 1 calc R . .
C33A C -0.18716(15) 0.68365(14) 0.67368(12) 0.0143(2) Uani 1 1 d . . .
H33A H -0.1379 0.6119 0.6379 0.017 Uiso 1 1 calc R . .
C34A C -0.13521(14) 0.79363(13) 0.78497(11) 0.01091(19) Uani 1 1 d . . .
C1B C 0.63531(14) 0.17663(12) 0.27218(10) 0.01044(19) Uani 1 1 d . . .
O1B O 0.59353(13) 0.22329(11) 0.10124(10) 0.0176(2) Uani 1 1 d . . .
C2B C 0.67096(15) 0.25253(14) 0.20862(12) 0.0138(2) Uani 1 1 d . . .
O2B O 0.47166(16) -0.42345(12) 0.10876(13) 0.0267(3) Uani 1 1 d . . .
C3B C 0.77588(18) 0.35047(15) 0.25398(14) 0.0186(3) Uani 1 1 d . . .
H3B H 0.7991 0.4004 0.2100 0.022 Uiso 1 1 calc R . .
O3B O 0.83969(11) -0.01707(11) 0.28806(9) 0.01492(18) Uani 1 1 d . . .
C4B C 0.84667(17) 0.37436(15) 0.36541(13) 0.0176(3) Uani 1 1 d . . .
H4B H 0.9184 0.4416 0.3973 0.021 Uiso 1 1 calc R . .
C5B C 0.81491(14) 0.30240(13) 0.43063(12) 0.0127(2) Uani 1 1 d . . .
C6B C 0.88763(16) 0.33183(14) 0.55316(12) 0.0155(2) Uani 1 1 d . . .
H6B1 H 0.9438 0.4157 0.5842 0.019 Uiso 1 1 calc R . .
H6B2 H 0.9462 0.2646 0.5408 0.019 Uiso 1 1 calc R . .
C7B C 0.78603(17) 0.33627(14) 0.64870(12) 0.0165(2) Uani 1 1 d . . .
H7B1 H 0.8322 0.3491 0.7283 0.020 Uiso 1 1 calc R . .
H7B2 H 0.7335 0.4091 0.6674 0.020 Uiso 1 1 calc R . .
C8B C 0.69499(15) 0.21199(14) 0.59560(11) 0.0139(2) Uani 1 1 d . . .
C9B C 0.62896(18) 0.16924(16) 0.68624(12) 0.0189(3) Uani 1 1 d . . .
H9B1 H 0.6219 0.2449 0.7680 0.023 Uiso 1 1 calc R . .
H9B2 H 0.6834 0.1108 0.7013 0.023 Uiso 1 1 calc R . .
C10B C 0.49017(17) 0.09986(16) 0.63237(12) 0.0186(3) Uani 1 1 d . . .
H10C H 0.4492 0.0660 0.6892 0.022 Uiso 1 1 calc R . .
H10D H 0.4326 0.1606 0.6253 0.022 Uiso 1 1 calc R . .
C11B C 0.50189(15) -0.00909(14) 0.50413(11) 0.0132(2) Uani 1 1 d . . .
C12B C 0.42228(16) -0.12622(15) 0.46464(12) 0.0164(2) Uani 1 1 d . . .
H12B H 0.3572 -0.1366 0.5181 0.020 Uiso 1 1 calc R . .
C13B C 0.43690(16) -0.22819(15) 0.34801(13) 0.0159(2) Uani 1 1 d . . .
H13B H 0.3786 -0.3060 0.3196 0.019 Uiso 1 1 calc R . .
C14B C 0.53793(15) -0.21533(13) 0.27311(12) 0.0127(2) Uani 1 1 d . . .
C15B C 0.55074(17) -0.32539(14) 0.14805(13) 0.0164(2) Uani 1 1 d . . .
C16B C 0.66058(17) -0.31329(14) 0.06965(12) 0.0160(2) Uani 1 1 d . . .
C17B C 0.74987(16) -0.20759(14) 0.11648(12) 0.0148(2) Uani 1 1 d . . .
H17B H 0.8206 -0.2019 0.0659 0.018 Uiso 1 1 calc R . .
C18B C 0.74327(14) -0.09980(13) 0.24288(11) 0.0113(2) Uani 1 1 d . . .
C19B C 0.62305(13) -0.09954(12) 0.31445(10) 0.01005(19) Uani 1 1 d . . .
C20B C 0.59855(14) 0.00875(12) 0.42601(10) 0.01036(19) Uani 1 1 d . . .
C21B C 0.67074(14) 0.13991(12) 0.46868(10) 0.01052(19) Uani 1 1 d . . .
C22B C 0.70815(13) 0.20206(12) 0.38496(11) 0.01014(18) Uani 1 1 d . . .
C23B C 0.6163(2) 0.30592(19) 0.04192(16) 0.0255(3) Uani 1 1 d . . .
H23D H 0.6059 0.3943 0.1026 0.038 Uiso 1 1 calc R . .
H23E H 0.5517 0.2782 -0.0300 0.038 Uiso 1 1 calc R . .
H23F H 0.7068 0.3022 0.0123 0.038 Uiso 1 1 calc R . .
C24B C 0.6662(2) -0.42142(17) -0.05991(15) 0.0260(4) Uani 1 1 d . . .
H24D H 0.5793 -0.4407 -0.1057 0.039 Uiso 1 1 calc R . .
H24E H 0.6885 -0.4980 -0.0527 0.039 Uiso 1 1 calc R . .
H24F H 0.7345 -0.3962 -0.1058 0.039 Uiso 1 1 calc R . .
C25B C 0.52255(14) 0.07223(12) 0.21261(10) 0.01024(19) Uani 1 1 d . . .
C26B C 0.53786(15) -0.02881(13) 0.09671(11) 0.0124(2) Uani 1 1 d . . .
H26B H 0.6177 -0.0276 0.0551 0.015 Uiso 1 1 calc R . .
C27B C 0.43774(15) -0.13384(14) 0.03869(11) 0.0145(2) Uani 1 1 d . . .
H27B H 0.4502 -0.2017 -0.0415 0.017 Uiso 1 1 calc R . .
C28B C 0.32278(15) -0.13782(14) 0.09795(12) 0.0145(2) Uani 1 1 d . . .
H28B H 0.2586 -0.2117 0.0617 0.017 Uiso 1 1 calc R . .
C29B C 0.29841(14) -0.03226(13) 0.21342(11) 0.0123(2) Uani 1 1 d . . .
C30B C 0.17500(16) -0.02970(15) 0.26985(13) 0.0168(2) Uani 1 1 d . . .
H30B H 0.1086 -0.1016 0.2325 0.020 Uiso 1 1 calc R . .
C31B C 0.14990(16) 0.07528(16) 0.37790(14) 0.0198(3) Uani 1 1 d . . .
H31B H 0.0662 0.0761 0.4143 0.024 Uiso 1 1 calc R . .
C32B C 0.24831(17) 0.18196(16) 0.43485(14) 0.0191(3) Uani 1 1 d . . .
H32B H 0.2303 0.2545 0.5094 0.023 Uiso 1 1 calc R . .
C33B C 0.37013(15) 0.18186(14) 0.38337(12) 0.0142(2) Uani 1 1 d . . .
H33B H 0.4358 0.2539 0.4233 0.017 Uiso 1 1 calc R . .
C34B C 0.39863(13) 0.07511(12) 0.27112(11) 0.01037(19) Uani 1 1 d . . .
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
C22A C1A C2A 118.75(12) . . ?
C22A C1A C25A 124.59(10) . . ?
C2A C1A C25A 116.60(10) . . ?
C2A O1A C23A 117.38(12) . . ?
O1A C2A C3A 123.29(11) . . ?
O1A C2A C1A 114.88(12) . . ?
C3A C2A C1A 121.83(11) . . ?
C2A C3A C4A 118.56(12) . . ?
C5A C4A C3A 121.41(13) . . ?
C4A C5A C22A 120.25(12) . . ?
C4A C5A C6A 121.95(13) . . ?
C22A C5A C6A 117.78(12) . . ?
C5A C6A C7A 109.03(12) . . ?
C8A C7A C6A 109.47(10) . . ?
C21A C8A C7A 121.03(12) . . ?
C21A C8A C9A 120.06(13) . . ?
C7A C8A C9A 118.91(11) . . ?
C8A C9A C10A 110.00(11) . . ?
C11A C10A C9A 109.01(12) . . ?
C12A C11A C20A 120.26(12) . . ?
C12A C11A C10A 121.60(12) . . ?
C20A C11A C10A 118.11(13) . . ?
C13A C12A C11A 120.60(13) . . ?
C12A C13A C14A 119.67(14) . . ?
C13A C14A C19A 120.33(12) . . ?
C13A C14A C15A 118.73(13) . . ?
C19A C14A C15A 120.91(13) . . ?
O2A C15A C16A 120.21(15) . . ?
O2A C15A C14A 120.82(16) . . ?
C16A C15A C14A 118.96(13) . . ?
C17A C16A C15A 119.35(12) . . ?
C17A C16A C24A 123.23(16) . . ?
C15A C16A C24A 117.42(15) . . ?
C16A C17A C18A 122.83(14) . . ?
O3A C18A C17A 119.03(13) . . ?
O3A C18A C19A 122.27(11) . . ?
C17A C18A C19A 118.54(12) . . ?
C14A C19A C20A 119.77(12) . . ?
C14A C19A C18A 117.78(11) . . ?
C20A C19A C18A 122.19(12) . . ?
C11A C20A C19A 118.61(12) . . ?
C11A C20A C21A 117.72(11) . . ?
C19A C20A C21A 123.63(11) . . ?
C8A C21A C20A 116.86(11) . . ?
C8A C21A C22A 117.98(12) . . ?
C20A C21A C22A 125.02(10) . . ?
C1A C22A C5A 119.10(11) . . ?
C1A C22A C21A 123.97(11) . . ?
C5A C22A C21A 116.62(10) . . ?
C26A C25A C34A 119.06(12) . . ?
C26A C25A C1A 118.27(12) . . ?
C34A C25A C1A 122.65(11) . . ?
C25A C26A C27A 121.74(13) . . ?
C28A C27A C26A 119.90(12) . . ?
C27A C28A C29A 120.55(13) . . ?
C30A C29A C28A 121.26(14) . . ?
C30A C29A C34A 119.20(13) . . ?
C28A C29A C34A 119.51(13) . . ?
C31A C30A C29A 120.88(15) . . ?
C30A C31A C32A 120.13(15) . . ?
C33A C32A C31A 120.34(14) . . ?
C32A C33A C34A 120.63(14) . . ?
C33A C34A C29A 118.82(12) . . ?
C33A C34A C25A 122.15(12) . . ?
C29A C34A C25A 119.03(11) . . ?
C2B C1B C22B 119.00(12) . . ?
C2B C1B C25B 116.55(11) . . ?
C22B C1B C25B 124.44(11) . . ?
C2B O1B C23B 117.27(13) . . ?
O1B C2B C3B 123.15(12) . . ?
O1B C2B C1B 115.34(12) . . ?
C3B C2B C1B 121.51(12) . . ?
C2B C3B C4B 118.76(12) . . ?
C5B C4B C3B 121.56(13) . . ?
C4B C5B C22B 120.10(12) . . ?
C4B C5B C6B 121.39(12) . . ?
C22B C5B C6B 118.45(12) . . ?
C5B C6B C7B 108.70(12) . . ?
C8B C7B C6B 109.17(11) . . ?
C21B C8B C9B 120.26(13) . . ?
C21B C8B C7B 121.53(12) . . ?
C9B C8B C7B 118.21(11) . . ?
C8B C9B C10B 109.90(11) . . ?
C11B C10B C9B 108.94(13) . . ?
C12B C11B C20B 120.56(12) . . ?
C12B C11B C10B 121.04(12) . . ?
C20B C11B C10B 118.37(12) . . ?
C13B C12B C11B 120.84(12) . . ?
C12B C13B C14B 119.43(13) . . ?
C13B C14B C19B 120.27(12) . . ?
C13B C14B C15B 118.43(13) . . ?
C19B C14B C15B 121.28(12) . . ?
O2B C15B C16B 120.17(13) . . ?
O2B C15B C14B 121.29(14) . . ?
C16B C15B C14B 118.53(12) . . ?
C17B C16B C15B 119.37(12) . . ?
C17B C16B C24B 122.88(14) . . ?
C15B C16B C24B 117.75(14) . . ?
C16B C17B C18B 123.09(13) . . ?
O3B C18B C17B 119.26(12) . . ?
O3B C18B C19B 122.11(11) . . ?
C17B C18B C19B 118.53(12) . . ?
C14B C19B C20B 120.14(11) . . ?
C14B C19B C18B 117.50(11) . . ?
C20B C19B C18B 122.18(12) . . ?
C11B C20B C19B 117.99(12) . . ?
C11B C20B C21B 117.60(11) . . ?
C19B C20B C21B 124.38(11) . . ?
C8B C21B C20B 116.87(11) . . ?
C8B C21B C22B 117.72(12) . . ?
C20B C21B C22B 125.20(10) . . ?
C1B C22B C5B 119.06(11) . . ?
C1B C22B C21B 124.14(11) . . ?
C5B C22B C21B 116.41(11) . . ?
C26B C25B C34B 119.23(12) . . ?
C26B C25B C1B 118.90(12) . . ?
C34B C25B C1B 121.86(10) . . ?
C25B C26B C27B 121.59(13) . . ?
C28B C27B C26B 119.96(12) . . ?
C27B C28B C29B 120.57(13) . . ?
C30B C29B C28B 121.25(13) . . ?
C30B C29B C34B 119.32(12) . . ?
C28B C29B C34B 119.39(12) . . ?
C31B C30B C29B 120.88(14) . . ?
C30B C31B C32B 120.02(14) . . ?
C33B C32B C31B 120.59(13) . . ?
C32B C33B C34B 120.69(13) . . ?
C33B C34B C29B 118.50(12) . . ?
C33B C34B C25B 122.58(12) . . ?
C29B C34B C25B 118.91(11) . . ?
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
C1A C22A 1.4129(16) . ?
C1A C2A 1.4135(17) . ?
C1A C25A 1.4939(18) . ?
O1A C2A 1.3726(16) . ?
O1A C23A 1.4215(18) . ?
C2A C3A 1.387(2) . ?
O2A C15A 1.225(2) . ?
C3A C4A 1.395(2) . ?
O3A C18A 1.2249(18) . ?
C4A C5A 1.386(2) . ?
C5A C22A 1.4147(19) . ?
C5A C6A 1.5026(18) . ?
C6A C7A 1.524(2) . ?
C7A C8A 1.504(2) . ?
C8A C21A 1.3637(16) . ?
C8A C9A 1.5058(19) . ?
C9A C10A 1.530(2) . ?
C10A C11A 1.5073(19) . ?
C11A C12A 1.395(2) . ?
C11A C20A 1.4092(18) . ?
C12A C13A 1.387(2) . ?
C13A C14A 1.396(2) . ?
C14A C19A 1.4036(19) . ?
C14A C15A 1.489(2) . ?
C15A C16A 1.483(2) . ?
C16A C17A 1.346(2) . ?
C16A C24A 1.501(2) . ?
C17A C18A 1.4798(17) . ?
C18A C19A 1.4850(19) . ?
C19A C20A 1.4102(17) . ?
C20A C21A 1.4841(19) . ?
C21A C22A 1.4892(17) . ?
C25A C26A 1.3808(17) . ?
C25A C34A 1.4284(19) . ?
C26A C27A 1.412(2) . ?
C27A C28A 1.366(2) . ?
C28A C29A 1.421(2) . ?
C29A C30A 1.414(2) . ?
C29A C34A 1.4264(19) . ?
C30A C31A 1.377(2) . ?
C31A C32A 1.413(3) . ?
C32A C33A 1.379(2) . ?
C33A C34A 1.4210(19) . ?
C1B C2B 1.4132(17) . ?
C1B C22B 1.4138(17) . ?
C1B C25B 1.4924(18) . ?
O1B C2B 1.3743(17) . ?
O1B C23B 1.4210(19) . ?
C2B C3B 1.386(2) . ?
O2B C15B 1.226(2) . ?
C3B C4B 1.395(2) . ?
O3B C18B 1.2299(17) . ?
C4B C5B 1.384(2) . ?
C5B C22B 1.4150(19) . ?
C5B C6B 1.4998(19) . ?
C6B C7B 1.518(2) . ?
C7B C8B 1.503(2) . ?
C8B C21B 1.3636(16) . ?
C8B C9B 1.4998(19) . ?
C9B C10B 1.526(2) . ?
C10B C11B 1.5046(19) . ?
C11B C12B 1.393(2) . ?
C11B C20B 1.4099(17) . ?
C12B C13B 1.390(2) . ?
C13B C14B 1.3944(19) . ?
C14B C19B 1.4062(18) . ?
C14B C15B 1.4887(19) . ?
C15B C16B 1.485(2) . ?
C16B C17B 1.343(2) . ?
C16B C24B 1.502(2) . ?
C17B C18B 1.4773(18) . ?
C18B C19B 1.4841(18) . ?
C19B C20B 1.4134(17) . ?
C20B C21B 1.4875(18) . ?
C21B C22B 1.4908(17) . ?
C25B C26B 1.3815(17) . ?
C25B C34B 1.4306(19) . ?
C26B C27B 1.411(2) . ?
C27B C28B 1.367(2) . ?
C28B C29B 1.4236(18) . ?
C29B C30B 1.415(2) . ?
C29B C34B 1.4277(18) . ?
C30B C31B 1.373(2) . ?
C31B C32B 1.411(2) . ?
C32B C33B 1.377(2) . ?
C33B C34B 1.4205(18) . ?
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
C23A O1A C2A C3A -3.3(2) . . . . ?
C23A O1A C2A C1A 177.08(14) . . . . ?
C22A C1A C2A O1A -177.53(12) . . . . ?
C25A C1A C2A O1A 5.15(18) . . . . ?
C22A C1A C2A C3A 2.8(2) . . . . ?
C25A C1A C2A C3A -174.53(13) . . . . ?
O1A C2A C3A C4A 179.70(14) . . . . ?
C1A C2A C3A C4A -0.7(2) . . . . ?
C2A C3A C4A C5A -2.0(2) . . . . ?
C3A C4A C5A C22A 2.5(2) . . . . ?
C3A C4A C5A C6A -176.14(14) . . . . ?
C4A C5A C6A C7A 132.55(15) . . . . ?
C22A C5A C6A C7A -46.15(17) . . . . ?
C5A C6A C7A C8A 54.63(15) . . . . ?
C6A C7A C8A C21A -24.76(18) . . . . ?
C6A C7A C8A C9A 154.91(13) . . . . ?
C21A C8A C9A C10A -31.69(19) . . . . ?
C7A C8A C9A C10A 148.64(13) . . . . ?
C8A C9A C10A C11A 54.94(16) . . . . ?
C9A C10A C11A C12A 141.36(14) . . . . ?
C9A C10A C11A C20A -36.40(17) . . . . ?
C20A C11A C12A C13A 0.4(2) . . . . ?
C10A C11A C12A C13A -177.32(14) . . . . ?
C11A C12A C13A C14A 4.6(2) . . . . ?
C12A C13A C14A C19A -2.1(2) . . . . ?
C12A C13A C14A C15A 179.71(14) . . . . ?
C13A C14A C15A O2A 3.1(2) . . . . ?
C19A C14A C15A O2A -175.06(17) . . . . ?
C13A C14A C15A C16A -177.80(15) . . . . ?
C19A C14A C15A C16A 4.0(2) . . . . ?
O2A C15A C16A C17A -178.04(18) . . . . ?
C14A C15A C16A C17A 2.9(2) . . . . ?
O2A C15A C16A C24A 2.4(3) . . . . ?
C14A C15A C16A C24A -176.73(15) . . . . ?
C15A C16A C17A C18A -0.2(2) . . . . ?
C24A C16A C17A C18A 179.37(16) . . . . ?
C16A C17A C18A O3A 166.57(15) . . . . ?
C16A C17A C18A C19A -8.9(2) . . . . ?
C13A C14A C19A C20A -5.3(2) . . . . ?
C15A C14A C19A C20A 172.82(13) . . . . ?
C13A C14A C19A C18A 168.97(13) . . . . ?
C15A C14A C19A C18A -12.91(19) . . . . ?
O3A C18A C19A C14A -160.07(13) . . . . ?
C17A C18A C19A C14A 15.25(17) . . . . ?
O3A C18A C19A C20A 14.1(2) . . . . ?
C17A C18A C19A C20A -170.63(12) . . . . ?
C12A C11A C20A C19A -7.7(2) . . . . ?
C10A C11A C20A C19A 170.07(12) . . . . ?
C12A C11A C20A C21A 174.28(13) . . . . ?
C10A C11A C20A C21A -7.93(18) . . . . ?
C14A C19A C20A C11A 10.11(18) . . . . ?
C18A C19A C20A C11A -163.89(12) . . . . ?
C14A C19A C20A C21A -172.01(12) . . . . ?
C18A C19A C20A C21A 13.98(19) . . . . ?
C7A C8A C21A C20A 166.35(12) . . . . ?
C9A C8A C21A C20A -13.3(2) . . . . ?
C7A C8A C21A C22A -17.8(2) . . . . ?
C9A C8A C21A C22A 162.58(13) . . . . ?
C11A C20A C21A C8A 35.08(18) . . . . ?
C19A C20A C21A C8A -142.81(13) . . . . ?
C11A C20A C21A C22A -140.49(13) . . . . ?
C19A C20A C21A C22A 41.6(2) . . . . ?
C2A C1A C22A C5A -2.28(19) . . . . ?
C25A C1A C22A C5A 174.81(12) . . . . ?
C2A C1A C22A C21A 171.15(12) . . . . ?
C25A C1A C22A C21A -11.8(2) . . . . ?
C4A C5A C22A C1A -0.3(2) . . . . ?
C6A C5A C22A C1A 178.42(12) . . . . ?
C4A C5A C22A C21A -174.21(13) . . . . ?
C6A C5A C22A C21A 4.51(19) . . . . ?
C8A C21A C22A C1A -144.36(13) . . . . ?
C20A C21A C22A C1A 31.2(2) . . . . ?
C8A C21A C22A C5A 29.22(19) . . . . ?
C20A C21A C22A C5A -155.25(13) . . . . ?
C22A C1A C25A C26A -111.71(14) . . . . ?
C2A C1A C25A C26A 65.44(16) . . . . ?
C22A C1A C25A C34A 70.00(18) . . . . ?
C2A C1A C25A C34A -112.85(13) . . . . ?
C34A C25A C26A C27A -3.78(19) . . . . ?
C1A C25A C26A C27A 177.88(12) . . . . ?
C25A C26A C27A C28A -0.2(2) . . . . ?
C26A C27A C28A C29A 3.5(2) . . . . ?
C27A C28A C29A C30A 175.53(14) . . . . ?
C27A C28A C29A C34A -2.8(2) . . . . ?
C28A C29A C30A C31A -178.69(15) . . . . ?
C34A C29A C30A C31A -0.4(2) . . . . ?
C29A C30A C31A C32A 0.4(3) . . . . ?
C30A C31A C32A C33A -0.2(3) . . . . ?
C31A C32A C33A C34A -0.1(2) . . . . ?
C32A C33A C34A C29A 0.1(2) . . . . ?
C32A C33A C34A C25A 179.75(13) . . . . ?
C30A C29A C34A C33A 0.08(19) . . . . ?
C28A C29A C34A C33A 178.42(12) . . . . ?
C30A C29A C34A C25A -179.54(12) . . . . ?
C28A C29A C34A C25A -1.19(18) . . . . ?
C26A C25A C34A C33A -175.22(12) . . . . ?
C1A C25A C34A C33A 3.05(18) . . . . ?
C26A C25A C34A C29A 4.39(17) . . . . ?
C1A C25A C34A C29A -177.35(11) . . . . ?
C23B O1B C2B C3B -5.8(2) . . . . ?
C23B O1B C2B C1B 173.29(14) . . . . ?
C22B C1B C2B O1B -178.74(12) . . . . ?
C25B C1B C2B O1B 2.20(18) . . . . ?
C22B C1B C2B C3B 0.4(2) . . . . ?
C25B C1B C2B C3B -178.68(14) . . . . ?
O1B C2B C3B C4B 178.62(15) . . . . ?
C1B C2B C3B C4B -0.4(2) . . . . ?
C2B C3B C4B C5B 0.3(3) . . . . ?
C3B C4B C5B C22B -0.2(2) . . . . ?
C3B C4B C5B C6B -177.47(15) . . . . ?
C4B C5B C6B C7B 131.44(15) . . . . ?
C22B C5B C6B C7B -45.87(17) . . . . ?
C5B C6B C7B C8B 55.24(16) . . . . ?
C6B C7B C8B C21B -27.1(2) . . . . ?
C6B C7B C8B C9B 153.76(14) . . . . ?
C21B C8B C9B C10B -33.4(2) . . . . ?
C7B C8B C9B C10B 145.70(14) . . . . ?
C8B C9B C10B C11B 55.38(17) . . . . ?
C9B C10B C11B C12B 141.93(15) . . . . ?
C9B C10B C11B C20B -36.13(18) . . . . ?
C20B C11B C12B C13B 0.4(2) . . . . ?
C10B C11B C12B C13B -177.57(15) . . . . ?
C11B C12B C13B C14B 3.9(2) . . . . ?
C12B C13B C14B C19B -0.9(2) . . . . ?
C12B C13B C14B C15B -179.41(14) . . . . ?
C13B C14B C15B O2B 2.9(2) . . . . ?
C19B C14B C15B O2B -175.60(16) . . . . ?
C13B C14B C15B C16B -178.32(14) . . . . ?
C19B C14B C15B C16B 3.2(2) . . . . ?
O2B C15B C16B C17B -177.04(17) . . . . ?
C14B C15B C16B C17B 4.2(2) . . . . ?
O2B C15B C16B C24B 3.0(2) . . . . ?
C14B C15B C16B C24B -175.79(15) . . . . ?
C15B C16B C17B C18B -1.2(2) . . . . ?
C24B C16B C17B C18B 178.75(16) . . . . ?
C16B C17B C18B O3B 167.61(15) . . . . ?
C16B C17B C18B C19B -8.7(2) . . . . ?
C13B C14B C19B C20B -6.4(2) . . . . ?
C15B C14B C19B C20B 172.09(13) . . . . ?
C13B C14B C19B C18B 168.76(13) . . . . ?
C15B C14B C19B C18B -12.78(19) . . . . ?
O3B C18B C19B C14B -160.75(13) . . . . ?
C17B C18B C19B C14B 15.43(18) . . . . ?
O3B C18B C19B C20B 14.3(2) . . . . ?
C17B C18B C19B C20B -169.54(12) . . . . ?
C12B C11B C20B C19B -7.6(2) . . . . ?
C10B C11B C20B C19B 170.51(13) . . . . ?
C12B C11B C20B C21B 174.17(13) . . . . ?
C10B C11B C20B C21B -7.77(19) . . . . ?
C14B C19B C20B C11B 10.46(19) . . . . ?
C18B C19B C20B C11B -164.44(12) . . . . ?
C14B C19B C20B C21B -171.39(12) . . . . ?
C18B C19B C20B C21B 13.7(2) . . . . ?
C9B C8B C21B C20B -11.1(2) . . . . ?
C7B C8B C21B C20B 169.74(13) . . . . ?
C9B C8B C21B C22B 163.89(14) . . . . ?
C7B C8B C21B C22B -15.2(2) . . . . ?
C11B C20B C21B C8B 33.61(19) . . . . ?
C19B C20B C21B C8B -144.55(14) . . . . ?
C11B C20B C21B C22B -141.01(13) . . . . ?
C19B C20B C21B C22B 40.8(2) . . . . ?
C2B C1B C22B C5B -0.24(19) . . . . ?
C25B C1B C22B C5B 178.74(12) . . . . ?
C2B C1B C22B C21B 172.39(13) . . . . ?
C25B C1B C22B C21B -8.6(2) . . . . ?
C4B C5B C22B C1B 0.2(2) . . . . ?
C6B C5B C22B C1B 177.50(12) . . . . ?
C4B C5B C22B C21B -173.03(13) . . . . ?
C6B C5B C22B C21B 4.31(19) . . . . ?
C8B C21B C22B C1B -144.90(14) . . . . ?
C20B C21B C22B C1B 29.7(2) . . . . ?
C8B C21B C22B C5B 27.90(19) . . . . ?
C20B C21B C22B C5B -157.52(13) . . . . ?
C2B C1B C25B C26B 65.23(17) . . . . ?
C22B C1B C25B C26B -113.77(14) . . . . ?
C2B C1B C25B C34B -113.68(14) . . . . ?
C22B C1B C25B C34B 67.31(18) . . . . ?
C34B C25B C26B C27B -4.53(19) . . . . ?
C1B C25B C26B C27B 176.53(12) . . . . ?
C25B C26B C27B C28B -0.7(2) . . . . ?
C26B C27B C28B C29B 4.8(2) . . . . ?
C27B C28B C29B C30B 174.08(14) . . . . ?
C27B C28B C29B C34B -3.7(2) . . . . ?
C28B C29B C30B C31B -176.75(15) . . . . ?
C34B C29B C30B C31B 1.0(2) . . . . ?
C29B C30B C31B C32B -0.6(3) . . . . ?
C30B C31B C32B C33B -0.3(3) . . . . ?
C31B C32B C33B C34B 0.8(2) . . . . ?
C32B C33B C34B C29B -0.4(2) . . . . ?
C32B C33B C34B C25B 178.39(14) . . . . ?
C30B C29B C34B C33B -0.53(19) . . . . ?
C28B C29B C34B C33B 177.30(12) . . . . ?
C30B C29B C34B C25B -179.32(13) . . . . ?
C28B C29B C34B C25B -1.50(18) . . . . ?
C26B C25B C34B C33B -173.24(13) . . . . ?
C1B C25B C34B C33B 5.67(19) . . . . ?
C26B C25B C34B C29B 5.51(18) . . . . ?
C1B C25B C34B C29B -175.58(11) . . . . ?
