#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/02/4030220.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_4030220
loop_
_publ_author_name
'Schwenger, Alexander'
'Gerlach, Claudia'
'Griesser, Helmut'
'Richert, Clemens'
_publ_section_title
;
 Synthesis of eight-arm, branched oligonucleotide hybrids and studies on
 the limits of DNA-driven assembly.
;
_journal_issue                   23
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11558
_journal_page_last               11566
_journal_paper_doi               10.1021/jo5022053
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C74 H64 O8, 0.125(C4 H8 O2)'
_chemical_formula_sum            'C74.5 H65 O8.25'
_chemical_formula_weight         1092.27
_chemical_name_systematic        'compound 13'
_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                114.230(2)
_cell_angle_beta                 101.248(2)
_cell_angle_gamma                94.910(2)
_cell_formula_units_Z            4
_cell_length_a                   18.6028(8)
_cell_length_b                   19.6810(9)
_cell_length_c                   19.8332(8)
_cell_measurement_reflns_used    15767
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.99
_cell_measurement_theta_min      3.95
_cell_volume                     6382.1(5)
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         I\mS
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42274
_diffrn_reflns_theta_full        65.99
_diffrn_reflns_theta_max         65.99
_diffrn_reflns_theta_min         3.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1537
_refine_ls_number_reflns         20879
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+7.5500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2204
_reflns_number_gt                15769
_reflns_number_total             20879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5022053_si_002.cif
_cod_data_source_block           s1971lc1
_cod_depositor_comments          'Adding full bibliography for 4030220.cif.'
_cod_original_formula_sum        'C74.50 H65 O8.25'
_cod_database_code               4030220
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
C1A C 0.95064(17) 0.42923(17) -0.41107(17) 0.0365(7) Uani 1 1 d . . .
O1A O 0.8609(2) -0.06682(16) -0.98584(16) 0.0786(9) Uani 1 1 d . . .
O2A O 0.80456(15) -0.20780(13) -0.85716(15) 0.0592(7) Uani 1 1 d . . .
C2A C 0.93086(18) 0.43640(17) -0.33660(17) 0.0379(7) Uani 1 1 d . . .
H2A1 H 0.9638 0.4111 -0.3127 0.045 Uiso 1 1 calc R . .
H2A2 H 0.8787 0.4108 -0.3486 0.045 Uiso 1 1 calc R . .
O3A O 0.69612(13) 0.55134(14) 0.21686(13) 0.0516(6) Uani 1 1 d . . .
C3A C 0.94027(17) 0.52143(17) -0.27964(17) 0.0360(7) Uani 1 1 d . . .
C4A C 1.02224(16) 0.56050(17) -0.26153(16) 0.0347(6) Uani 1 1 d . . .
H4A1 H 1.0287 0.6147 -0.2256 0.042 Uiso 1 1 calc R . .
H4A2 H 1.0558 0.5366 -0.2364 0.042 Uiso 1 1 calc R . .
O4A O 0.93078(14) 0.71786(15) 0.33774(13) 0.0568(6) Uani 1 1 d . . .
C5A C 1.04396(16) 0.55419(17) -0.33441(16) 0.0336(6) Uani 1 1 d . . .
O5A O 1.67170(15) 0.62072(19) -0.27385(19) 0.0792(9) Uani 1 1 d U . .
C6A C 1.03168(16) 0.46892(17) -0.39059(16) 0.0343(6) Uani 1 1 d . . .
H6A1 H 1.0455 0.4641 -0.4379 0.041 Uiso 1 1 calc R . .
H6A2 H 1.0648 0.4435 -0.3671 0.041 Uiso 1 1 calc R . .
C7A C 0.89977(16) 0.46997(17) -0.44667(16) 0.0354(7) Uani 1 1 d . . .
H7A1 H 0.9120 0.4654 -0.4946 0.042 Uiso 1 1 calc R . .
H7A2 H 0.8472 0.4451 -0.4596 0.042 Uiso 1 1 calc R . .
O7A O 0.6714(3) 0.9727(2) -0.6078(2) 0.1205(16) Uani 1 1 d . . .
O8A O 0.57607(18) 0.73741(17) -0.81394(16) 0.0739(8) Uani 1 1 d . . .
C8A C 0.88889(17) 0.55986(17) -0.31834(16) 0.0347(6) Uani 1 1 d . . .
H8A1 H 0.8363 0.5352 -0.3306 0.042 Uiso 1 1 calc R . .
H8A2 H 0.8942 0.6139 -0.2826 0.042 Uiso 1 1 calc R . .
C9A C 0.99108(16) 0.59189(17) -0.37216(16) 0.0333(6) Uani 1 1 d . . .
H9A1 H 1.0044 0.5884 -0.4193 0.040 Uiso 1 1 calc R . .
H9A2 H 0.9975 0.6463 -0.3369 0.040 Uiso 1 1 calc R . .
C10A C 0.90879(16) 0.55393(17) -0.39229(16) 0.0339(6) Uani 1 1 d . . .
C11A C 0.93682(17) 0.34646(17) -0.47088(17) 0.0388(7) Uani 1 1 d . . .
C12A C 0.86595(19) 0.30183(19) -0.4968(2) 0.0512(9) Uani 1 1 d . . .
H12A H 0.8284 0.3210 -0.4719 0.061 Uiso 1 1 calc R . .
C13A C 0.8487(2) 0.2308(2) -0.5573(2) 0.0546(9) Uani 1 1 d . . .
H13A H 0.7996 0.2022 -0.5737 0.066 Uiso 1 1 calc R . .
C14A C 0.90273(19) 0.20051(18) -0.5948(2) 0.0474(8) Uani 1 1 d . . .
C15A C 0.97405(18) 0.24386(18) -0.56852(19) 0.0434(7) Uani 1 1 d . . .
H15A H 1.0118 0.2241 -0.5928 0.052 Uiso 1 1 calc R . .
C16A C 0.99102(17) 0.31510(18) -0.50777(18) 0.0398(7) Uani 1 1 d . . .
H16A H 1.0404 0.3433 -0.4907 0.048 Uiso 1 1 calc R . .
C17A C 0.88482(19) 0.12792(19) -0.6601(2) 0.0487(8) Uani 1 1 d . . .
C18A C 0.87097(19) 0.06840(19) -0.7160(2) 0.0482(8) Uani 1 1 d . . .
C19A C 0.85644(17) -0.00106(18) -0.7853(2) 0.0461(8) Uani 1 1 d . . .
C20A C 0.86464(19) 0.0024(2) -0.8518(2) 0.0495(8) Uani 1 1 d . . .
H20A H 0.8785 0.0499 -0.8519 0.059 Uiso 1 1 calc R . .
C21A C 0.8525(2) -0.0640(2) -0.9180(2) 0.0572(9) Uani 1 1 d . . .
C22A C 0.8318(2) -0.1330(2) -0.9178(2) 0.0581(10) Uani 1 1 d . . .
H22A H 0.8228 -0.1783 -0.9637 0.070 Uiso 1 1 calc R . .
C23A C 0.82404(19) -0.13670(18) -0.8512(2) 0.0490(8) Uani 1 1 d . . .
C24A C 0.83617(18) -0.07047(19) -0.7834(2) 0.0477(8) Uani 1 1 d . . .
H24A H 0.8309 -0.0724 -0.7375 0.057 Uiso 1 1 calc R . .
C25A C 0.8913(3) 0.0024(3) -0.9866(3) 0.0828(14) Uani 1 1 d . . .
H25A H 0.8590 0.0396 -0.9700 0.124 Uiso 1 1 calc R . .
H25B H 0.8944 -0.0077 -1.0385 0.124 Uiso 1 1 calc R . .
H25C H 0.9413 0.0225 -0.9518 0.124 Uiso 1 1 calc R . .
C26A C 0.7964(3) -0.2144(2) -0.7911(3) 0.0660(11) Uani 1 1 d . . .
H26A H 0.8439 -0.1934 -0.7520 0.099 Uiso 1 1 calc R . .
H26B H 0.7814 -0.2679 -0.8035 0.099 Uiso 1 1 calc R . .
H26C H 0.7581 -0.1863 -0.7716 0.099 Uiso 1 1 calc R . .
C27A C 0.92202(17) 0.52779(17) -0.20585(17) 0.0365(7) Uani 1 1 d . . .
C28A C 0.9568(2) 0.4900(2) -0.16698(19) 0.0461(8) Uani 1 1 d . . .
H28A H 0.9909 0.4592 -0.1878 0.055 Uiso 1 1 calc R . .
C29A C 0.9432(2) 0.4960(2) -0.09878(19) 0.0473(8) Uani 1 1 d . . .
H29A H 0.9679 0.4692 -0.0737 0.057 Uiso 1 1 calc R . .
C30A C 0.89400(18) 0.54065(18) -0.06662(17) 0.0397(7) Uani 1 1 d . . .
C31A C 0.85837(19) 0.5786(2) -0.10610(19) 0.0461(8) Uani 1 1 d . . .
H31A H 0.8242 0.6094 -0.0855 0.055 Uiso 1 1 calc R . .
C32A C 0.87198(18) 0.57209(19) -0.17414(18) 0.0431(7) Uani 1 1 d . . .
H32A H 0.8469 0.5982 -0.1998 0.052 Uiso 1 1 calc R . .
C33A C 0.88127(18) 0.55168(18) 0.00587(19) 0.0417(7) Uani 1 1 d . . .
C34A C 0.86968(19) 0.56576(19) 0.06716(19) 0.0422(7) Uani 1 1 d . . .
C35A C 0.85177(18) 0.58598(18) 0.13973(18) 0.0407(7) Uani 1 1 d . . .
C36A C 0.78217(18) 0.55401(18) 0.14021(18) 0.0402(7) Uani 1 1 d . . .
H36A H 0.7489 0.5168 0.0944 0.048 Uiso 1 1 calc R . .
C37A C 0.76272(18) 0.57784(19) 0.20936(19) 0.0418(7) Uani 1 1 d . . .
C38A C 0.81187(19) 0.63297(18) 0.27705(18) 0.0430(7) Uani 1 1 d . . .
H38A H 0.7978 0.6495 0.3240 0.052 Uiso 1 1 calc R . .
C39A C 0.88002(19) 0.66272(19) 0.27499(18) 0.0438(8) Uani 1 1 d . . .
C40A C 0.90083(19) 0.63878(19) 0.20624(18) 0.0425(7) Uani 1 1 d . . .
H40A H 0.9487 0.6588 0.2053 0.051 Uiso 1 1 calc R . .
C41A C 0.6467(2) 0.4929(2) 0.1511(2) 0.0598(10) Uani 1 1 d . . .
H41A H 0.6331 0.5110 0.1119 0.090 Uiso 1 1 calc R . .
H41B H 0.6016 0.4781 0.1642 0.090 Uiso 1 1 calc R . .
H41C H 0.6709 0.4491 0.1314 0.090 Uiso 1 1 calc R . .
C42A C 0.9043(3) 0.7554(3) 0.4025(2) 0.0680(11) Uani 1 1 d . . .
H42A H 0.8609 0.7762 0.3886 0.102 Uiso 1 1 calc R . .
H42B H 0.9437 0.7966 0.4419 0.102 Uiso 1 1 calc R . .
H42C H 0.8899 0.7194 0.4222 0.102 Uiso 1 1 calc R . .
C43A C 1.12573(16) 0.58842(17) -0.31829(16) 0.0348(6) Uani 1 1 d . . .
C44A C 1.18200(17) 0.56036(19) -0.28506(17) 0.0404(7) Uani 1 1 d . . .
H44A H 1.1685 0.5242 -0.2673 0.049 Uiso 1 1 calc R . .
C45A C 1.25627(18) 0.58380(19) -0.27736(18) 0.0433(8) Uani 1 1 d . . .
H45A H 1.2929 0.5635 -0.2546 0.052 Uiso 1 1 calc R . .
C46A C 1.27836(17) 0.63658(18) -0.30234(17) 0.0402(7) Uani 1 1 d . . .
C47A C 1.22325(17) 0.66732(18) -0.33336(17) 0.0399(7) Uani 1 1 d . . .
H47A H 1.2371 0.7046 -0.3496 0.048 Uiso 1 1 calc R . .
C48A C 1.14853(17) 0.64372(17) -0.34050(17) 0.0381(7) Uani 1 1 d . . .
H48A H 1.1120 0.6658 -0.3610 0.046 Uiso 1 1 calc R . .
C49A C 1.35496(18) 0.65650(19) -0.30089(18) 0.0449(8) Uani 1 1 d . . .
C50A C 1.41810(19) 0.6696(2) -0.30359(19) 0.0476(8) Uani 1 1 d . . .
C51A C 1.49248(18) 0.6809(2) -0.3120(2) 0.0513(9) Uani 1 1 d . . .
C52A C 1.54567(19) 0.6453(2) -0.2844(2) 0.0556(9) Uani 1 1 d . . .
H52A H 1.5336 0.6168 -0.2581 0.067 Uiso 1 1 calc R . .
C53A C 1.6162(2) 0.6531(2) -0.2969(2) 0.0637(12) Uani 1 1 d . . .
C54A C 1.6339(2) 0.6959(3) -0.3341(2) 0.0767(14) Uani 1 1 d . A .
H54A H 1.6824 0.7010 -0.3421 0.092 Uiso 1 1 calc R . .
C55A C 1.5809(3) 0.7310(3) -0.3594(2) 0.0791(14) Uani 1 1 d D . .
C56A C 1.5101(2) 0.7245(3) -0.3485(2) 0.0647(11) Uani 1 1 d . A .
H56A H 1.4743 0.7493 -0.3656 0.078 Uiso 1 1 calc R . .
C57A C 1.6573(3) 0.5796(3) -0.2313(3) 0.0939(17) Uani 1 1 d U . .
H57A H 1.6432 0.6131 -0.1854 0.141 Uiso 1 1 calc R . .
H57B H 1.7023 0.5614 -0.2163 0.141 Uiso 1 1 calc R . .
H57C H 1.6166 0.5363 -0.2630 0.141 Uiso 1 1 calc R . .
O6A O 1.5890(3) 0.7863(3) -0.3895(3) 0.0830(16) Uani 0.66 1 d PDU A 1
C58A C 1.6590(5) 0.7946(6) -0.4065(6) 0.108(3) Uani 0.66 1 d PDU A 1
H58A H 1.6951 0.8335 -0.3610 0.162 Uiso 0.66 1 calc PR A 1
H58B H 1.6535 0.8099 -0.4482 0.162 Uiso 0.66 1 calc PR A 1
H58C H 1.6765 0.7462 -0.4221 0.162 Uiso 0.66 1 calc PR A 1
O6C O 1.6160(6) 0.7558(6) -0.4042(5) 0.070(3) Uani 0.34 1 d PDU A 2
C58C C 1.5647(8) 0.7956(8) -0.4333(9) 0.077(4) Uani 0.34 1 d PDU A 2
H58G H 1.5924 0.8293 -0.4485 0.116 Uiso 0.34 1 calc PR A 2
H58H H 1.5414 0.8256 -0.3933 0.116 Uiso 0.34 1 calc PR A 2
H58I H 1.5260 0.7586 -0.4777 0.116 Uiso 0.34 1 calc PR A 2
C59A C 0.85972(16) 0.59403(17) -0.42990(16) 0.0342(6) Uani 1 1 d . . .
C60A C 0.85670(17) 0.67037(18) -0.38840(17) 0.0394(7) Uani 1 1 d . . .
H60A H 0.8817 0.6956 -0.3356 0.047 Uiso 1 1 calc R . .
C61A C 0.81831(19) 0.70993(19) -0.42224(18) 0.0443(8) Uani 1 1 d . . .
H61A H 0.8167 0.7616 -0.3925 0.053 Uiso 1 1 calc R . .
C62A C 0.78176(18) 0.67435(19) -0.50019(18) 0.0429(7) Uani 1 1 d . . .
C63A C 0.78252(17) 0.59787(19) -0.54114(18) 0.0416(7) Uani 1 1 d . . .
H63A H 0.7565 0.5722 -0.5936 0.050 Uiso 1 1 calc R . .
C64A C 0.82051(16) 0.55870(18) -0.50663(17) 0.0375(7) Uani 1 1 d . . .
H64A H 0.8200 0.5064 -0.5358 0.045 Uiso 1 1 calc R . .
C65A C 0.7454(2) 0.7153(2) -0.5383(2) 0.0505(8) Uani 1 1 d . . .
C66A C 0.7172(2) 0.7466(2) -0.5743(2) 0.0578(9) Uani 1 1 d . . .
C67A C 0.6845(2) 0.7824(2) -0.6201(2) 0.0628(10) Uani 1 1 d . . .
C68A C 0.6949(3) 0.8611(3) -0.5882(3) 0.0876(16) Uani 1 1 d . . .
H68A H 0.7222 0.8910 -0.5366 0.105 Uiso 1 1 calc R . .
C69A C 0.6645(3) 0.8956(3) -0.6335(3) 0.0890(16) Uani 1 1 d . . .
C70A C 0.6243(3) 0.8528(3) -0.7072(3) 0.0815(14) Uani 1 1 d . . .
H70A H 0.6026 0.8770 -0.7367 0.098 Uiso 1 1 calc R . .
C71A C 0.6148(2) 0.7748(2) -0.7393(2) 0.0648(11) Uani 1 1 d . . .
C72A C 0.6472(2) 0.7389(2) -0.6963(2) 0.0523(9) Uani 1 1 d . . .
H72A H 0.6436 0.6854 -0.7189 0.063 Uiso 1 1 calc R . .
C73A C 0.7240(5) 1.0208(3) -0.5340(3) 0.133(3) Uani 1 1 d . . .
H73A H 0.7024 1.0207 -0.4927 0.200 Uiso 1 1 calc R . .
H73B H 0.7341 1.0727 -0.5286 0.200 Uiso 1 1 calc R . .
H73C H 0.7706 1.0012 -0.5312 0.200 Uiso 1 1 calc R . .
C74A C 0.5760(3) 0.6585(3) -0.8532(2) 0.0728(12) Uani 1 1 d . . .
H74A H 0.6275 0.6500 -0.8486 0.109 Uiso 1 1 calc R . .
H74B H 0.5504 0.6400 -0.9072 0.109 Uiso 1 1 calc R . .
H74C H 0.5500 0.6311 -0.8306 0.109 Uiso 1 1 calc R . .
C1B C -0.56063(16) 0.23063(16) 0.02423(17) 0.0353(7) Uani 1 1 d . . .
O1B O -0.86085(15) 0.71205(15) 0.00680(16) 0.0611(7) Uani 1 1 d . . .
C2B C -0.47770(16) 0.24333(16) 0.06497(17) 0.0346(6) Uani 1 1 d . . .
H2B1 H -0.4692 0.2782 0.1198 0.042 Uiso 1 1 calc R . .
H2B2 H -0.4466 0.2673 0.0426 0.042 Uiso 1 1 calc R . .
O2B O -0.63117(19) 0.84750(15) 0.1725(2) 0.0806(9) Uani 1 1 d . . .
O3B O 0.16322(13) 0.24553(14) 0.12961(14) 0.0547(6) Uani 1 1 d . . .
C3B C -0.45394(16) 0.16748(16) 0.05703(17) 0.0349(7) Uani 1 1 d . . .
O4B O 0.14282(15) 0.10621(16) 0.27423(15) 0.0626(7) Uani 1 1 d . . .
C4B C -0.46868(16) 0.11331(17) -0.02843(18) 0.0384(7) Uani 1 1 d . . .
H4B1 H -0.4378 0.1355 -0.0524 0.046 Uiso 1 1 calc R . .
H4B2 H -0.4539 0.0645 -0.0339 0.046 Uiso 1 1 calc R . .
C5B C -0.55146(16) 0.09876(16) -0.06998(18) 0.0392(7) Uani 1 1 d . . .
O5B O -0.7560(2) -0.2857(3) -0.70550(19) 0.1302(18) Uani 1 1 d . . .
C6B C -0.57231(17) 0.17594(16) -0.06085(18) 0.0381(7) Uani 1 1 d . . .
H6B1 H -0.5411 0.1987 -0.0841 0.046 Uiso 1 1 calc R . .
H6B2 H -0.6251 0.1680 -0.0882 0.046 Uiso 1 1 calc R . .
O6B O -0.6969(2) -0.4638(2) -0.6063(3) 0.1133(16) Uani 1 1 d . . .
C7B C -0.60773(16) 0.19402(16) 0.06036(18) 0.0384(7) Uani 1 1 d . . .
H7B1 H -0.6612 0.1853 0.0345 0.046 Uiso 1 1 calc R . .
H7B2 H -0.6005 0.2291 0.1149 0.046 Uiso 1 1 calc R . .
O7B O -1.0137(2) -0.2409(2) 0.1560(2) 0.1047(12) Uani 1 1 d . . .
C8B C -0.50182(16) 0.13273(16) 0.09332(18) 0.0365(7) Uani 1 1 d . . .
H8B1 H -0.4929 0.1675 0.1482 0.044 Uiso 1 1 calc R . .
H8B2 H -0.4870 0.0844 0.0894 0.044 Uiso 1 1 calc R . .
O8B O -0.8405(2) -0.1312(2) 0.3990(2) 0.1050(12) Uani 1 1 d . . .
C9B C -0.59795(16) 0.06553(16) -0.03113(19) 0.0406(7) Uani 1 1 d . . .
H9B1 H -0.6514 0.0562 -0.0572 0.049 Uiso 1 1 calc R . .
H9B2 H -0.5846 0.0162 -0.0368 0.049 Uiso 1 1 calc R . .
C10B C -0.58605(16) 0.11778(16) 0.05381(19) 0.0381(7) Uani 1 1 d . . .
C11B C -0.58463(17) 0.30540(17) 0.03190(18) 0.0382(7) Uani 1 1 d . . .
C12B C -0.65773(17) 0.30563(18) -0.00290(18) 0.0407(7) Uani 1 1 d . . .
H12B H -0.6918 0.2589 -0.0316 0.049 Uiso 1 1 calc R . .
C13B C -0.68166(18) 0.37209(18) 0.00333(19) 0.0423(7) Uani 1 1 d . . .
H13B H -0.7314 0.3705 -0.0214 0.051 Uiso 1 1 calc R . .
C14B C -0.63279(19) 0.44151(18) 0.0458(2) 0.0468(8) Uani 1 1 d . . .
C15B C -0.5608(2) 0.4417(2) 0.0800(2) 0.0623(11) Uani 1 1 d . . .
H15B H -0.5266 0.4884 0.1086 0.075 Uiso 1 1 calc R . .
C16B C -0.5376(2) 0.37451(19) 0.0731(2) 0.0569(10) Uani 1 1 d . . .
H16B H -0.4877 0.3764 0.0976 0.068 Uiso 1 1 calc R . .
C17B C -0.6558(2) 0.51218(19) 0.0538(2) 0.0494(8) Uani 1 1 d . . .
C18B C -0.6732(2) 0.57152(18) 0.06146(19) 0.0469(8) Uani 1 1 d . . .
C19B C -0.6963(2) 0.64171(18) 0.07056(18) 0.0436(8) Uani 1 1 d . . .
C20B C -0.76800(19) 0.64018(18) 0.03230(18) 0.0425(7) Uani 1 1 d . . .
H20B H -0.8006 0.5932 -0.0006 0.051 Uiso 1 1 calc R . .
C21B C -0.7914(2) 0.70809(19) 0.0427(2) 0.0486(8) Uani 1 1 d . . .
C22B C -0.7443(2) 0.7756(2) 0.0900(2) 0.0557(9) Uani 1 1 d . . .
H22B H -0.7608 0.8218 0.0966 0.067 Uiso 1 1 calc R . .
C23B C -0.6732(2) 0.77759(19) 0.1280(2) 0.0556(9) Uani 1 1 d . . .
C24B C -0.6477(2) 0.71021(19) 0.1180(2) 0.0501(8) Uani 1 1 d . . .
H24B H -0.5983 0.7111 0.1430 0.060 Uiso 1 1 calc R . .
C25B C -0.9097(2) 0.6431(3) -0.0432(3) 0.0683(11) Uani 1 1 d . . .
H25D H -0.8873 0.6141 -0.0845 0.102 Uiso 1 1 calc R . .
H25E H -0.9571 0.6536 -0.0649 0.102 Uiso 1 1 calc R . .
H25F H -0.9187 0.6138 -0.0150 0.102 Uiso 1 1 calc R . .
C26B C -0.5662(3) 0.8514(3) 0.2196(3) 0.0818(14) Uani 1 1 d . . .
H26D H -0.5762 0.8294 0.2538 0.123 Uiso 1 1 calc R . .
H26E H -0.5415 0.9046 0.2499 0.123 Uiso 1 1 calc R . .
H26F H -0.5338 0.8232 0.1892 0.123 Uiso 1 1 calc R . .
C27B C -0.37046(16) 0.18071(16) 0.09358(17) 0.0340(6) Uani 1 1 d . . .
C28B C -0.31976(17) 0.21697(18) 0.07030(18) 0.0405(7) Uani 1 1 d . . .
H28B H -0.3380 0.2363 0.0349 0.049 Uiso 1 1 calc R . .
C29B C -0.24371(17) 0.22560(18) 0.09725(18) 0.0403(7) Uani 1 1 d . . .
H29B H -0.2105 0.2510 0.0807 0.048 Uiso 1 1 calc R . .
C30B C -0.21561(16) 0.19709(17) 0.14875(17) 0.0373(7) Uani 1 1 d . . .
C31B C -0.26512(17) 0.16224(17) 0.17376(18) 0.0378(7) Uani 1 1 d . . .
H31B H -0.2467 0.1435 0.2096 0.045 Uiso 1 1 calc R . .
C32B C -0.34166(16) 0.15449(16) 0.14667(17) 0.0364(7) Uani 1 1 d . . .
H32B H -0.3749 0.1309 0.1648 0.044 Uiso 1 1 calc R . .
C33B C -0.13629(17) 0.20148(17) 0.17097(18) 0.0392(7) Uani 1 1 d . . .
C34B C -0.07075(17) 0.20124(18) 0.18302(18) 0.0402(7) Uani 1 1 d . . .
C35B C 0.00629(16) 0.19417(17) 0.19164(18) 0.0398(7) Uani 1 1 d . . .
C36B C 0.05061(17) 0.22459(18) 0.15909(18) 0.0410(7) Uani 1 1 d . . .
H36B H 0.0311 0.2531 0.1335 0.049 Uiso 1 1 calc R . .
C37B C 0.12440(18) 0.21341(19) 0.16383(18) 0.0446(8) Uani 1 1 d . . .
C38B C 0.15289(18) 0.1722(2) 0.20163(19) 0.0487(9) Uani 1 1 d . . .
H38B H 0.2027 0.1638 0.2041 0.058 Uiso 1 1 calc R . .
C39B C 0.10832(19) 0.14326(19) 0.23596(19) 0.0478(8) Uani 1 1 d . . .
C40B C 0.03475(18) 0.15322(18) 0.23175(18) 0.0444(8) Uani 1 1 d . . .
H40B H 0.0045 0.1331 0.2551 0.053 Uiso 1 1 calc R . .
C41B C 0.2354(2) 0.2284(3) 0.1256(2) 0.0654(11) Uani 1 1 d . . .
H41D H 0.2666 0.2445 0.1774 0.098 Uiso 1 1 calc R . .
H41E H 0.2581 0.2553 0.1007 0.098 Uiso 1 1 calc R . .
H41F H 0.2313 0.1737 0.0960 0.098 Uiso 1 1 calc R . .
C42B C 0.0986(3) 0.0712(3) 0.3058(3) 0.0762(13) Uani 1 1 d . . .
H42D H 0.0805 0.1100 0.3450 0.114 Uiso 1 1 calc R . .
H42E H 0.1286 0.0440 0.3289 0.114 Uiso 1 1 calc R . .
H42F H 0.0560 0.0353 0.2654 0.114 Uiso 1 1 calc R . .
C43B C -0.56874(17) 0.04085(17) -0.15342(19) 0.0419(7) Uani 1 1 d . . .
C44B C -0.51632(18) 0.00100(18) -0.18559(19) 0.0445(8) Uani 1 1 d . . .
H44B H -0.4658 0.0146 -0.1569 0.053 Uiso 1 1 calc R . .
C45B C -0.53600(19) -0.05769(19) -0.2581(2) 0.0477(8) Uani 1 1 d . . .
H45B H -0.4991 -0.0842 -0.2784 0.057 Uiso 1 1 calc R . .
C46B C -0.60950(19) -0.07875(18) -0.30212(19) 0.0457(8) Uani 1 1 d . . .
C47B C -0.66255(19) -0.03857(19) -0.2711(2) 0.0484(8) Uani 1 1 d . . .
H47B H -0.7129 -0.0517 -0.3003 0.058 Uiso 1 1 calc R . .
C48B C -0.64239(19) 0.01989(18) -0.1986(2) 0.0484(8) Uani 1 1 d . . .
H48B H -0.6792 0.0468 -0.1785 0.058 Uiso 1 1 calc R . .
C49B C -0.6312(2) -0.1417(2) -0.3764(2) 0.0499(8) Uani 1 1 d . . .
C50B C -0.6498(2) -0.1943(2) -0.4383(2) 0.0523(9) Uani 1 1 d . . .
C51B C -0.6746(2) -0.2577(2) -0.5119(2) 0.0582(10) Uani 1 1 d . . .
C52B C -0.7027(2) -0.2454(3) -0.5751(2) 0.0746(13) Uani 1 1 d . . .
H52B H -0.7043 -0.1952 -0.5691 0.090 Uiso 1 1 calc R . .
C53B C -0.7287(3) -0.3060(4) -0.6472(3) 0.0921(18) Uani 1 1 d . . .
C54B C -0.7263(3) -0.3776(4) -0.6557(3) 0.0862(16) Uani 1 1 d U . .
H54B H -0.7445 -0.4191 -0.7048 0.103 Uiso 1 1 calc R . .
C55B C -0.6967(2) -0.3910(3) -0.5913(3) 0.0807(15) Uani 1 1 d U . .
C56B C -0.6706(2) -0.3305(2) -0.5184(2) 0.0644(11) Uani 1 1 d . . .
H56B H -0.6510 -0.3388 -0.4750 0.077 Uiso 1 1 calc R . .
C57B C -0.7836(5) -0.3419(5) -0.7799(3) 0.162(4) Uani 1 1 d . . .
H57D H -0.7578 -0.3848 -0.7870 0.243 Uiso 1 1 calc R . .
H57E H -0.7753 -0.3216 -0.8159 0.243 Uiso 1 1 calc R . .
H57F H -0.8371 -0.3590 -0.7892 0.243 Uiso 1 1 calc R . .
C58B C -0.6652(3) -0.4799(3) -0.5455(5) 0.111(2) Uani 1 1 d . . .
H58D H -0.6125 -0.4555 -0.5249 0.166 Uiso 1 1 calc R . .
H58E H -0.6693 -0.5349 -0.5639 0.166 Uiso 1 1 calc R . .
H58F H -0.6916 -0.4606 -0.5052 0.166 Uiso 1 1 calc R . .
C59B C -0.63159(17) 0.08253(17) 0.0906(2) 0.0422(8) Uani 1 1 d . . .
C60B C -0.67754(19) 0.01100(19) 0.0491(2) 0.0539(9) Uani 1 1 d . . .
H60B H -0.6818 -0.0155 -0.0042 0.065 Uiso 1 1 calc R . .
C61B C -0.7164(2) -0.0217(2) 0.0831(3) 0.0634(11) Uani 1 1 d . . .
H61B H -0.7474 -0.0702 0.0533 0.076 Uiso 1 1 calc R . .
C62B C -0.7113(2) 0.0147(2) 0.1599(3) 0.0619(11) Uani 1 1 d . . .
C63B C -0.6658(2) 0.0877(2) 0.2035(3) 0.0581(10) Uani 1 1 d . . .
H63B H -0.6620 0.1143 0.2567 0.070 Uiso 1 1 calc R . .
C64B C -0.62720(19) 0.1194(2) 0.1677(2) 0.0499(9) Uani 1 1 d . . .
H64B H -0.5966 0.1682 0.1970 0.060 Uiso 1 1 calc R . .
C65B C -0.7528(3) -0.0210(2) 0.1936(3) 0.0782(14) Uani 1 1 d . . .
C66B C -0.7900(3) -0.0568(2) 0.2154(4) 0.0854(16) Uani 1 1 d . . .
C67B C -0.8383(3) -0.1017(3) 0.2350(3) 0.0769(13) Uani 1 1 d . . .
C68B C -0.9032(3) -0.1502(3) 0.1811(3) 0.0804(13) Uani 1 1 d . . .
H68B H -0.9154 -0.1544 0.1306 0.097 Uiso 1 1 calc R . .
C69B C -0.9491(3) -0.1917(3) 0.2035(3) 0.0898(15) Uani 1 1 d . . .
C70B C -0.9286(3) -0.1872(3) 0.2751(3) 0.0908(16) Uani 1 1 d . . .
H70B H -0.9593 -0.2177 0.2891 0.109 Uiso 1 1 calc R . .
C71B C -0.8664(3) -0.1413(3) 0.3267(3) 0.0899(15) Uani 1 1 d . . .
C72B C -0.8176(3) -0.0963(3) 0.3049(3) 0.0786(13) Uani 1 1 d . . .
H72B H -0.7725 -0.0643 0.3397 0.094 Uiso 1 1 calc R . .
C73B C -1.0355(3) -0.2502(3) 0.0805(3) 0.0885(15) Uani 1 1 d . . .
H73D H -1.0430 -0.2014 0.0806 0.133 Uiso 1 1 calc R . .
H73E H -1.0823 -0.2871 0.0538 0.133 Uiso 1 1 calc R . .
H73F H -0.9967 -0.2684 0.0543 0.133 Uiso 1 1 calc R . .
C74B C -0.8833(5) -0.1814(5) 0.4197(4) 0.148(3) Uani 1 1 d . . .
H74D H -0.9297 -0.1636 0.4287 0.221 Uiso 1 1 calc R . .
H74E H -0.8541 -0.1817 0.4664 0.221 Uiso 1 1 calc R . .
H74F H -0.8951 -0.2329 0.3781 0.221 Uiso 1 1 calc R . .
C1X C -0.9360(5) 0.0318(5) 0.4802(5) 0.072(2) Uani 0.50 1 d PU . .
H1X1 H -0.9087 0.0795 0.4845 0.087 Uiso 0.50 1 calc PR . .
H1X2 H -0.9098 -0.0096 0.4551 0.087 Uiso 0.50 1 calc PR . .
C2X C -0.9357(6) 0.0395(6) 0.5626(5) 0.078(3) Uani 0.50 1 d PU . .
H2X1 H -0.8854 0.0357 0.5870 0.094 Uiso 0.50 1 calc PR . .
H2X2 H -0.9447 0.0907 0.5935 0.094 Uiso 0.50 1 calc PR . .
O3X O -1.0097(8) 0.0164(8) 0.4346(7) 0.172(4) Uani 0.50 1 d PU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
C6A C1A C11A 112.4(2) . .
C6A C1A C7A 108.6(2) . .
C11A C1A C7A 106.6(2) . .
C6A C1A C2A 108.2(2) . .
C11A C1A C2A 112.1(3) . .
C7A C1A C2A 108.8(2) . .
C21A O1A C25A 118.0(3) . .
C23A O2A C26A 117.8(3) . .
C1A C2A C3A 110.5(2) . .
C1A C2A H2A1 109.6 . .
C3A C2A H2A1 109.6 . .
C1A C2A H2A2 109.6 . .
C3A C2A H2A2 109.6 . .
H2A1 C2A H2A2 108.1 . .
C37A O3A C41A 117.4(3) . .
C27A C3A C8A 111.5(2) . .
C27A C3A C4A 109.3(2) . .
C8A C3A C4A 108.5(2) . .
C27A C3A C2A 110.0(3) . .
C8A C3A C2A 108.6(2) . .
C4A C3A C2A 108.8(2) . .
C5A C4A C3A 111.4(2) . .
C5A C4A H4A1 109.4 . .
C3A C4A H4A1 109.4 . .
C5A C4A H4A2 109.4 . .
C3A C4A H4A2 109.4 . .
H4A1 C4A H4A2 108.0 . .
C39A O4A C42A 116.4(3) . .
C43A C5A C4A 112.1(2) . .
C43A C5A C9A 112.1(2) . .
C4A C5A C9A 108.2(2) . .
C43A C5A C6A 107.9(2) . .
C4A C5A C6A 108.4(2) . .
C9A C5A C6A 107.9(2) . .
C53A O5A C57A 117.8(4) . .
C1A C6A C5A 112.1(2) . .
C1A C6A H6A1 109.2 . .
C5A C6A H6A1 109.2 . .
C1A C6A H6A2 109.2 . .
C5A C6A H6A2 109.2 . .
H6A1 C6A H6A2 107.9 . .
C10A C7A C1A 111.8(2) . .
C10A C7A H7A1 109.3 . .
C1A C7A H7A1 109.3 . .
C10A C7A H7A2 109.3 . .
C1A C7A H7A2 109.3 . .
H7A1 C7A H7A2 107.9 . .
C69A O7A C73A 117.5(4) . .
C71A O8A C74A 118.0(3) . .
C10A C8A C3A 110.9(2) . .
C10A C8A H8A1 109.5 . .
C3A C8A H8A1 109.5 . .
C10A C8A H8A2 109.5 . .
C3A C8A H8A2 109.5 . .
H8A1 C8A H8A2 108.0 . .
C5A C9A C10A 111.6(2) . .
C5A C9A H9A1 109.3 . .
C10A C9A H9A1 109.3 . .
C5A C9A H9A2 109.3 . .
C10A C9A H9A2 109.3 . .
H9A1 C9A H9A2 108.0 . .
C7A C10A C59A 110.9(2) . .
C7A C10A C8A 108.4(2) . .
C59A C10A C8A 111.4(2) . .
C7A C10A C9A 108.7(2) . .
C59A C10A C9A 108.7(2) . .
C8A C10A C9A 108.7(2) . .
C12A C11A C16A 117.0(3) . .
C12A C11A C1A 120.2(3) . .
C16A C11A C1A 122.4(3) . .
C13A C12A C11A 122.1(3) . .
C13A C12A H12A 119.0 . .
C11A C12A H12A 119.0 . .
C12A C13A C14A 120.5(3) . .
C12A C13A H13A 119.8 . .
C14A C13A H13A 119.8 . .
C15A C14A C13A 118.0(3) . .
C15A C14A C17A 120.8(3) . .
C13A C14A C17A 121.2(3) . .
C16A C15A C14A 121.2(3) . .
C16A C15A H15A 119.4 . .
C14A C15A H15A 119.4 . .
C15A C16A C11A 121.1(3) . .
C15A C16A H16A 119.4 . .
C11A C16A H16A 119.4 . .
C18A C17A C14A 177.8(4) . .
C17A C18A C19A 176.7(4) . .
C20A C19A C24A 121.6(3) . .
C20A C19A C18A 119.0(3) . .
C24A C19A C18A 119.4(3) . .
C21A C20A C19A 119.3(3) . .
C21A C20A H20A 120.4 . .
C19A C20A H20A 120.4 . .
O1A C21A C22A 116.0(3) . .
O1A C21A C20A 123.8(4) . .
C22A C21A C20A 120.2(4) . .
C21A C22A C23A 120.7(3) . .
C21A C22A H22A 119.7 . .
C23A C22A H22A 119.7 . .
O2A C23A C22A 115.8(3) . .
O2A C23A C24A 123.8(4) . .
C22A C23A C24A 120.4(3) . .
C23A C24A C19A 117.8(4) . .
C23A C24A H24A 121.1 . .
C19A C24A H24A 121.1 . .
O1A C25A H25A 109.5 . .
O1A C25A H25B 109.5 . .
H25A C25A H25B 109.5 . .
O1A C25A H25C 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
O2A C26A H26A 109.5 . .
O2A C26A H26B 109.5 . .
H26A C26A H26B 109.5 . .
O2A C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
C28A C27A C32A 117.6(3) . .
C28A C27A C3A 120.1(3) . .
C32A C27A C3A 122.2(3) . .
C29A C28A C27A 121.8(3) . .
C29A C28A H28A 119.1 . .
C27A C28A H28A 119.1 . .
C28A C29A C30A 120.7(3) . .
C28A C29A H29A 119.7 . .
C30A C29A H29A 119.7 . .
C29A C30A C31A 117.6(3) . .
C29A C30A C33A 122.6(3) . .
C31A C30A C33A 119.8(3) . .
C32A C31A C30A 121.3(3) . .
C32A C31A H31A 119.3 . .
C30A C31A H31A 119.3 . .
C31A C32A C27A 120.9(3) . .
C31A C32A H32A 119.6 . .
C27A C32A H32A 119.6 . .
C34A C33A C30A 175.5(3) . .
C33A C34A C35A 175.7(3) . .
C40A C35A C36A 121.1(3) . .
C40A C35A C34A 120.5(3) . .
C36A C35A C34A 118.4(3) . .
C37A C36A C35A 118.3(3) . .
C37A C36A H36A 120.8 . .
C35A C36A H36A 120.8 . .
O3A C37A C36A 123.7(3) . .
O3A C37A C38A 115.5(3) . .
C36A C37A C38A 120.8(3) . .
C39A C38A C37A 119.6(3) . .
C39A C38A H38A 120.2 . .
C37A C38A H38A 120.2 . .
C38A C39A O4A 123.6(3) . .
C38A C39A C40A 120.4(3) . .
O4A C39A C40A 116.0(3) . .
C35A C40A C39A 119.8(3) . .
C35A C40A H40A 120.1 . .
C39A C40A H40A 120.1 . .
O3A C41A H41A 109.5 . .
O3A C41A H41B 109.5 . .
H41A C41A H41B 109.5 . .
O3A C41A H41C 109.5 . .
H41A C41A H41C 109.5 . .
H41B C41A H41C 109.5 . .
O4A C42A H42A 109.5 . .
O4A C42A H42B 109.5 . .
H42A C42A H42B 109.5 . .
O4A C42A H42C 109.5 . .
H42A C42A H42C 109.5 . .
H42B C42A H42C 109.5 . .
C48A C43A C44A 116.9(3) . .
C48A C43A C5A 122.9(3) . .
C44A C43A C5A 120.1(3) . .
C45A C44A C43A 121.8(3) . .
C45A C44A H44A 119.1 . .
C43A C44A H44A 119.1 . .
C44A C45A C46A 121.0(3) . .
C44A C45A H45A 119.5 . .
C46A C45A H45A 119.5 . .
C45A C46A C47A 118.2(3) . .
C45A C46A C49A 121.5(3) . .
C47A C46A C49A 120.2(3) . .
C48A C47A C46A 120.5(3) . .
C48A C47A H47A 119.8 . .
C46A C47A H47A 119.8 . .
C47A C48A C43A 121.6(3) . .
C47A C48A H48A 119.2 . .
C43A C48A H48A 119.2 . .
C50A C49A C46A 176.3(4) . .
C49A C50A C51A 176.0(4) . .
C56A C51A C52A 121.5(4) . .
C56A C51A C50A 119.7(4) . .
C52A C51A C50A 118.8(4) . .
C53A C52A C51A 118.1(4) . .
C53A C52A H52A 120.9 . .
C51A C52A H52A 120.9 . .
O5A C53A C54A 115.9(4) . .
O5A C53A C52A 123.4(5) . .
C54A C53A C52A 120.7(4) . .
C55A C54A C53A 119.9(4) . .
C55A C54A H54A 120.1 . .
C53A C54A H54A 120.1 . .
C56A C55A C54A 121.3(4) . .
C56A C55A O6C 136.1(6) . .
C54A C55A O6C 101.6(6) . .
C56A C55A O6A 108.4(5) . .
C54A C55A O6A 129.8(4) . .
O6C C55A O6A 33.1(4) . .
C55A C56A C51A 118.5(4) . .
C55A C56A H56A 120.7 . .
C51A C56A H56A 120.7 . .
O5A C57A H57A 109.5 . .
O5A C57A H57B 109.5 . .
H57A C57A H57B 109.5 . .
O5A C57A H57C 109.5 . .
H57A C57A H57C 109.5 . .
H57B C57A H57C 109.5 . .
C58A O6A C55A 113.0(6) . .
O6A C58A H58A 109.5 . .
O6A C58A H58B 109.5 . .
H58A C58A H58B 109.5 . .
O6A C58A H58C 109.5 . .
H58A C58A H58C 109.5 . .
H58B C58A H58C 109.5 . .
C55A O6C C58C 106.3(9) . .
O6C C58C H58G 109.5 . .
O6C C58C H58H 109.5 . .
H58G C58C H58H 109.5 . .
O6C C58C H58I 109.5 . .
H58G C58C H58I 109.5 . .
H58H C58C H58I 109.5 . .
C64A C59A C60A 117.2(3) . .
C64A C59A C10A 122.5(3) . .
C60A C59A C10A 120.1(3) . .
C61A C60A C59A 121.6(3) . .
C61A C60A H60A 119.2 . .
C59A C60A H60A 119.2 . .
C60A C61A C62A 120.4(3) . .
C60A C61A H61A 119.8 . .
C62A C61A H61A 119.8 . .
C63A C62A C61A 118.3(3) . .
C63A C62A C65A 120.0(3) . .
C61A C62A C65A 121.7(3) . .
C64A C63A C62A 120.9(3) . .
C64A C63A H63A 119.6 . .
C62A C63A H63A 119.6 . .
C63A C64A C59A 121.6(3) . .
C63A C64A H64A 119.2 . .
C59A C64A H64A 119.2 . .
C66A C65A C62A 175.3(4) . .
C65A C66A C67A 177.6(5) . .
C72A C67A C68A 120.7(4) . .
C72A C67A C66A 120.1(4) . .
C68A C67A C66A 119.1(4) . .
C67A C68A C69A 118.8(4) . .
C67A C68A H68A 120.6 . .
C69A C68A H68A 120.6 . .
C70A C69A O7A 115.7(4) . .
C70A C69A C68A 120.7(4) . .
O7A C69A C68A 123.6(4) . .
C69A C70A C71A 120.7(4) . .
C69A C70A H70A 119.7 . .
C71A C70A H70A 119.7 . .
O8A C71A C70A 116.2(4) . .
O8A C71A C72A 123.9(4) . .
C70A C71A C72A 119.9(4) . .
C67A C72A C71A 119.1(4) . .
C67A C72A H72A 120.5 . .
C71A C72A H72A 120.5 . .
O7A C73A H73A 109.5 . .
O7A C73A H73B 109.5 . .
H73A C73A H73B 109.5 . .
O7A C73A H73C 109.5 . .
H73A C73A H73C 109.5 . .
H73B C73A H73C 109.5 . .
O8A C74A H74A 109.5 . .
O8A C74A H74B 109.5 . .
H74A C74A H74B 109.5 . .
O8A C74A H74C 109.5 . .
H74A C74A H74C 109.5 . .
H74B C74A H74C 109.5 . .
C11B C1B C7B 109.3(2) . .
C11B C1B C2B 111.4(2) . .
C7B C1B C2B 108.5(2) . .
C11B C1B C6B 110.1(2) . .
C7B C1B C6B 109.2(2) . .
C2B C1B C6B 108.4(2) . .
C21B O1B C25B 117.4(3) . .
C1B C2B C3B 111.1(2) . .
C1B C2B H2B1 109.4 . .
C3B C2B H2B1 109.4 . .
C1B C2B H2B2 109.4 . .
C3B C2B H2B2 109.4 . .
H2B1 C2B H2B2 108.0 . .
C26B O2B C23B 116.7(3) . .
C37B O3B C41B 116.9(3) . .
C8B C3B C27B 112.5(2) . .
C8B C3B C4B 108.9(2) . .
C27B C3B C4B 108.1(2) . .
C8B C3B C2B 108.1(2) . .
C27B C3B C2B 110.2(2) . .
C4B C3B C2B 108.9(2) . .
C39B O4B C42B 117.2(3) . .
C5B C4B C3B 111.4(2) . .
C5B C4B H4B1 109.4 . .
C3B C4B H4B1 109.4 . .
C5B C4B H4B2 109.4 . .
C3B C4B H4B2 109.4 . .
H4B1 C4B H4B2 108.0 . .
C43B C5B C9B 106.7(2) . .
C43B C5B C4B 112.5(2) . .
C9B C5B C4B 108.3(3) . .
C43B C5B C6B 112.4(3) . .
C9B C5B C6B 109.0(2) . .
C4B C5B C6B 107.9(2) . .
C57B O5B C53B 119.3(6) . .
C1B C6B C5B 110.9(3) . .
C1B C6B H6B1 109.5 . .
C5B C6B H6B1 109.5 . .
C1B C6B H6B2 109.5 . .
C5B C6B H6B2 109.5 . .
H6B1 C6B H6B2 108.0 . .
C55B O6B C58B 117.7(4) . .
C1B C7B C10B 111.5(2) . .
C1B C7B H7B1 109.3 . .
C10B C7B H7B1 109.3 . .
C1B C7B H7B2 109.3 . .
C10B C7B H7B2 109.3 . .
H7B1 C7B H7B2 108.0 . .
C69B O7B C73B 119.1(4) . .
C3B C8B C10B 111.5(3) . .
C3B C8B H8B1 109.3 . .
C10B C8B H8B1 109.3 . .
C3B C8B H8B2 109.3 . .
C10B C8B H8B2 109.3 . .
H8B1 C8B H8B2 108.0 . .
C71B O8B C74B 114.1(5) . .
C10B C9B C5B 112.6(2) . .
C10B C9B H9B1 109.1 . .
C5B C9B H9B1 109.1 . .
C10B C9B H9B2 109.1 . .
C5B C9B H9B2 109.1 . .
H9B1 C9B H9B2 107.8 . .
C59B C10B C9B 111.2(3) . .
C59B C10B C7B 111.4(2) . .
C9B C10B C7B 107.6(3) . .
C59B C10B C8B 110.0(3) . .
C9B C10B C8B 108.3(2) . .
C7B C10B C8B 108.3(2) . .
C16B C11B C12B 116.9(3) . .
C16B C11B C1B 123.0(3) . .
C12B C11B C1B 120.1(3) . .
C13B C12B C11B 121.8(3) . .
C13B C12B H12B 119.1 . .
C11B C12B H12B 119.1 . .
C12B C13B C14B 120.0(3) . .
C12B C13B H13B 120.0 . .
C14B C13B H13B 120.0 . .
C15B C14B C13B 118.5(3) . .
C15B C14B C17B 119.8(3) . .
C13B C14B C17B 121.7(3) . .
C14B C15B C16B 120.8(3) . .
C14B C15B H15B 119.6 . .
C16B C15B H15B 119.6 . .
C11B C16B C15B 122.0(3) . .
C11B C16B H16B 119.0 . .
C15B C16B H16B 119.0 . .
C18B C17B C14B 178.5(4) . .
C17B C18B C19B 178.3(4) . .
C20B C19B C24B 120.9(3) . .
C20B C19B C18B 119.0(3) . .
C24B C19B C18B 120.1(3) . .
C21B C20B C19B 119.2(3) . .
C21B C20B H20B 120.4 . .
C19B C20B H20B 120.4 . .
C22B C21B O1B 116.5(3) . .
C22B C21B C20B 120.3(3) . .
O1B C21B C20B 123.2(3) . .
C21B C22B C23B 120.8(3) . .
C21B C22B H22B 119.6 . .
C23B C22B H22B 119.6 . .
O2B C23B C22B 115.8(3) . .
O2B C23B C24B 123.9(4) . .
C22B C23B C24B 120.3(3) . .
C19B C24B C23B 118.5(3) . .
C19B C24B H24B 120.7 . .
C23B C24B H24B 120.7 . .
O1B C25B H25D 109.5 . .
O1B C25B H25E 109.5 . .
H25D C25B H25E 109.5 . .
O1B C25B H25F 109.5 . .
H25D C25B H25F 109.5 . .
H25E C25B H25F 109.5 . .
O2B C26B H26D 109.5 . .
O2B C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
O2B C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
C32B C27B C28B 117.4(3) . .
C32B C27B C3B 123.2(3) . .
C28B C27B C3B 119.3(3) . .
C29B C28B C27B 121.8(3) . .
C29B C28B H28B 119.1 . .
C27B C28B H28B 119.1 . .
C28B C29B C30B 120.1(3) . .
C28B C29B H29B 119.9 . .
C30B C29B H29B 119.9 . .
C31B C30B C29B 118.9(3) . .
C31B C30B C33B 122.3(3) . .
C29B C30B C33B 118.8(3) . .
C30B C31B C32B 120.4(3) . .
C30B C31B H31B 119.8 . .
C32B C31B H31B 119.8 . .
C27B C32B C31B 121.3(3) . .
C27B C32B H32B 119.4 . .
C31B C32B H32B 119.4 . .
C34B C33B C30B 174.4(3) . .
C33B C34B C35B 174.7(3) . .
C36B C35B C40B 120.9(3) . .
C36B C35B C34B 120.3(3) . .
C40B C35B C34B 118.7(3) . .
C35B C36B C37B 119.9(3) . .
C35B C36B H36B 120.0 . .
C37B C36B H36B 120.0 . .
O3B C37B C38B 124.8(3) . .
O3B C37B C36B 115.2(3) . .
C38B C37B C36B 120.0(3) . .
C37B C38B C39B 119.7(3) . .
C37B C38B H38B 120.2 . .
C39B C38B H38B 120.2 . .
O4B C39B C40B 123.7(4) . .
O4B C39B C38B 114.9(3) . .
C40B C39B C38B 121.4(3) . .
C39B C40B C35B 118.0(3) . .
C39B C40B H40B 121.0 . .
C35B C40B H40B 121.0 . .
O3B C41B H41D 109.5 . .
O3B C41B H41E 109.5 . .
H41D C41B H41E 109.5 . .
O3B C41B H41F 109.5 . .
H41D C41B H41F 109.5 . .
H41E C41B H41F 109.5 . .
O4B C42B H42D 109.5 . .
O4B C42B H42E 109.5 . .
H42D C42B H42E 109.5 . .
O4B C42B H42F 109.5 . .
H42D C42B H42F 109.5 . .
H42E C42B H42F 109.5 . .
C44B C43B C48B 117.3(3) . .
C44B C43B C5B 123.0(3) . .
C48B C43B C5B 119.4(3) . .
C45B C44B C43B 121.5(3) . .
C45B C44B H44B 119.2 . .
C43B C44B H44B 119.2 . .
C44B C45B C46B 120.8(3) . .
C44B C45B H45B 119.6 . .
C46B C45B H45B 119.6 . .
C45B C46B C47B 118.4(3) . .
C45B C46B C49B 121.2(3) . .
C47B C46B C49B 120.3(3) . .
C48B C47B C46B 120.4(3) . .
C48B C47B H47B 119.8 . .
C46B C47B H47B 119.8 . .
C47B C48B C43B 121.6(3) . .
C47B C48B H48B 119.2 . .
C43B C48B H48B 119.2 . .
C50B C49B C46B 179.4(4) . .
C49B C50B C51B 178.1(4) . .
C52B C51B C56B 121.4(4) . .
C52B C51B C50B 119.1(4) . .
C56B C51B C50B 119.4(4) . .
C53B C52B C51B 120.6(5) . .
C53B C52B H52B 119.7 . .
C51B C52B H52B 119.7 . .
C54B C53B C52B 119.7(5) . .
C54B C53B O5B 125.7(5) . .
C52B C53B O5B 114.6(6) . .
C53B C54B C55B 120.4(4) . .
C53B C54B H54B 119.8 . .
C55B C54B H54B 119.8 . .
O6B C55B C56B 124.2(6) . .
O6B C55B C54B 115.3(5) . .
C56B C55B C54B 120.5(5) . .
C51B C56B C55B 117.5(5) . .
C51B C56B H56B 121.3 . .
C55B C56B H56B 121.3 . .
O5B C57B H57D 109.5 . .
O5B C57B H57E 109.5 . .
H57D C57B H57E 109.5 . .
O5B C57B H57F 109.5 . .
H57D C57B H57F 109.5 . .
H57E C57B H57F 109.5 . .
O6B C58B H58D 109.5 . .
O6B C58B H58E 109.5 . .
H58D C58B H58E 109.5 . .
O6B C58B H58F 109.5 . .
H58D C58B H58F 109.5 . .
H58E C58B H58F 109.5 . .
C64B C59B C60B 117.5(3) . .
C64B C59B C10B 120.5(3) . .
C60B C59B C10B 122.0(3) . .
C61B C60B C59B 121.7(4) . .
C61B C60B H60B 119.1 . .
C59B C60B H60B 119.1 . .
C60B C61B C62B 120.6(4) . .
C60B C61B H61B 119.7 . .
C62B C61B H61B 119.7 . .
C61B C62B C63B 119.0(4) . .
C61B C62B C65B 119.2(4) . .
C63B C62B C65B 121.8(4) . .
C64B C63B C62B 119.1(4) . .
C64B C63B H63B 120.4 . .
C62B C63B H63B 120.4 . .
C63B C64B C59B 122.0(3) . .
C63B C64B H64B 119.0 . .
C59B C64B H64B 119.0 . .
C66B C65B C62B 173.9(6) . .
C65B C66B C67B 175.2(7) . .
C72B C67B C68B 123.0(5) . .
C72B C67B C66B 116.4(5) . .
C68B C67B C66B 120.6(5) . .
C69B C68B C67B 118.3(5) . .
C69B C68B H68B 120.8 . .
C67B C68B H68B 120.8 . .
C70B C69B O7B 116.9(5) . .
C70B C69B C68B 119.5(5) . .
O7B C69B C68B 123.6(5) . .
C71B C70B C69B 122.3(5) . .
C71B C70B H70B 118.8 . .
C69B C70B H70B 118.8 . .
C70B C71B O8B 128.0(5) . .
C70B C71B C72B 119.2(5) . .
O8B C71B C72B 112.8(5) . .
C67B C72B C71B 117.5(5) . .
C67B C72B H72B 121.2 . .
C71B C72B H72B 121.2 . .
O7B C73B H73D 109.5 . .
O7B C73B H73E 109.5 . .
H73D C73B H73E 109.5 . .
O7B C73B H73F 109.5 . .
H73D C73B H73F 109.5 . .
H73E C73B H73F 109.5 . .
O8B C74B H74D 109.5 . .
O8B C74B H74E 109.5 . .
H74D C74B H74E 109.5 . .
O8B C74B H74F 109.5 . .
H74D C74B H74F 109.5 . .
H74E C74B H74F 109.5 . .
O3X C1X C2X 111.4(9) . .
O3X C1X H1X1 109.3 . .
C2X C1X H1X1 109.3 . .
O3X C1X H1X2 109.3 . .
C2X C1X H1X2 109.3 . .
H1X1 C1X H1X2 108.0 . .
O3X C2X C1X 115.5(9) 2_356 .
O3X C2X H2X1 108.4 2_356 .
C1X C2X H2X1 108.4 . .
O3X C2X H2X2 108.4 2_356 .
C1X C2X H2X2 108.4 . .
H2X1 C2X H2X2 107.5 . .
C1X O3X C2X 117.6(10) . 2_356
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C6A 1.532(4) .
C1A C11A 1.533(4) .
C1A C7A 1.540(4) .
C1A C2A 1.545(4) .
O1A C21A 1.365(5) .
O1A C25A 1.437(5) .
O2A C23A 1.366(4) .
O2A C26A 1.403(5) .
C2A C3A 1.558(4) .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
O3A C37A 1.362(4) .
O3A C41A 1.411(4) .
C3A C27A 1.524(4) .
C3A C8A 1.546(4) .
C3A C4A 1.551(4) .
C4A C5A 1.535(4) .
C4A H4A1 0.9900 .
C4A H4A2 0.9900 .
O4A C39A 1.370(4) .
O4A C42A 1.403(5) .
C5A C43A 1.526(4) .
C5A C9A 1.540(4) .
C5A C6A 1.553(4) .
O5A C53A 1.359(5) .
O5A C57A 1.432(7) .
C6A H6A1 0.9900 .
C6A H6A2 0.9900 .
C7A C10A 1.530(4) .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
O7A C69A 1.373(6) .
O7A C73A 1.463(7) .
O8A C71A 1.361(5) .
O8A C74A 1.423(5) .
C8A C10A 1.543(4) .
C8A H8A1 0.9900 .
C8A H8A2 0.9900 .
C9A C10A 1.543(4) .
C9A H9A1 0.9900 .
C9A H9A2 0.9900 .
C10A C59A 1.534(4) .
C11A C12A 1.393(5) .
C11A C16A 1.399(4) .
C12A C13A 1.376(5) .
C12A H12A 0.9500 .
C13A C14A 1.397(5) .
C13A H13A 0.9500 .
C14A C15A 1.390(5) .
C14A C17A 1.436(5) .
C15A C16A 1.381(4) .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
C17A C18A 1.199(5) .
C18A C19A 1.443(5) .
C19A C20A 1.385(5) .
C19A C24A 1.403(5) .
C20A C21A 1.381(5) .
C20A H20A 0.9500 .
C21A C22A 1.380(5) .
C22A C23A 1.386(6) .
C22A H22A 0.9500 .
C23A C24A 1.397(5) .
C24A H24A 0.9500 .
C25A H25A 0.9800 .
C25A H25B 0.9800 .
C25A H25C 0.9800 .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
C27A C28A 1.387(4) .
C27A C32A 1.393(4) .
C28A C29A 1.384(5) .
C28A H28A 0.9500 .
C29A C30A 1.387(5) .
C29A H29A 0.9500 .
C30A C31A 1.404(5) .
C30A C33A 1.434(5) .
C31A C32A 1.378(5) .
C31A H31A 0.9500 .
C32A H32A 0.9500 .
C33A C34A 1.199(5) .
C34A C35A 1.442(5) .
C35A C40A 1.377(5) .
C35A C36A 1.394(5) .
C36A C37A 1.388(5) .
C36A H36A 0.9500 .
C37A C38A 1.404(5) .
C38A C39A 1.365(5) .
C38A H38A 0.9500 .
C39A C40A 1.393(5) .
C40A H40A 0.9500 .
C41A H41A 0.9800 .
C41A H41B 0.9800 .
C41A H41C 0.9800 .
C42A H42A 0.9800 .
C42A H42B 0.9800 .
C42A H42C 0.9800 .
C43A C48A 1.395(5) .
C43A C44A 1.401(4) .
C44A C45A 1.377(5) .
C44A H44A 0.9500 .
C45A C46A 1.386(5) .
C45A H45A 0.9500 .
C46A C47A 1.400(4) .
C46A C49A 1.437(5) .
C47A C48A 1.388(4) .
C47A H47A 0.9500 .
C48A H48A 0.9500 .
C49A C50A 1.197(5) .
C50A C51A 1.435(5) .
C51A C56A 1.388(6) .
C51A C52A 1.411(5) .
C52A C53A 1.390(5) .
C52A H52A 0.9500 .
C53A C54A 1.385(7) .
C54A C55A 1.383(7) .
C54A H54A 0.9500 .
C55A C56A 1.379(6) .
C55A O6C 1.406(7) .
C55A O6A 1.449(7) .
C56A H56A 0.9500 .
C57A H57A 0.9800 .
C57A H57B 0.9800 .
C57A H57C 0.9800 .
O6A C58A 1.420(7) .
C58A H58A 0.9800 .
C58A H58B 0.9800 .
C58A H58C 0.9800 .
O6C C58C 1.463(9) .
C58C H58G 0.9800 .
C58C H58H 0.9800 .
C58C H58I 0.9800 .
C59A C64A 1.394(4) .
C59A C60A 1.398(4) .
C60A C61A 1.380(4) .
C60A H60A 0.9500 .
C61A C62A 1.401(5) .
C61A H61A 0.9500 .
C62A C63A 1.389(5) .
C62A C65A 1.440(5) .
C63A C64A 1.378(4) .
C63A H63A 0.9500 .
C64A H64A 0.9500 .
C65A C66A 1.197(5) .
C66A C67A 1.441(5) .
C67A C72A 1.387(5) .
C67A C68A 1.391(6) .
C68A C69A 1.396(6) .
C68A H68A 0.9500 .
C69A C70A 1.364(7) .
C70A C71A 1.379(6) .
C70A H70A 0.9500 .
C71A C72A 1.399(5) .
C72A H72A 0.9500 .
C73A H73A 0.9800 .
C73A H73B 0.9800 .
C73A H73C 0.9800 .
C74A H74A 0.9800 .
C74A H74B 0.9800 .
C74A H74C 0.9800 .
C1B C11B 1.531(4) .
C1B C7B 1.537(5) .
C1B C2B 1.542(4) .
C1B C6B 1.542(4) .
O1B C21B 1.374(4) .
O1B C25B 1.408(5) .
C2B C3B 1.548(4) .
C2B H2B1 0.9900 .
C2B H2B2 0.9900 .
O2B C26B 1.350(6) .
O2B C23B 1.354(4) .
O3B C37B 1.359(4) .
O3B C41B 1.420(4) .
C3B C8B 1.526(4) .
C3B C27B 1.530(4) .
C3B C4B 1.540(4) .
O4B C39B 1.365(4) .
O4B C42B 1.415(6) .
C4B C5B 1.539(4) .
C4B H4B1 0.9900 .
C4B H4B2 0.9900 .
C5B C43B 1.524(4) .
C5B C9B 1.532(5) .
C5B C6B 1.547(4) .
O5B C57B 1.390(7) .
O5B C53B 1.393(8) .
C6B H6B1 0.9900 .
C6B H6B2 0.9900 .
O6B C55B 1.337(7) .
O6B C58B 1.404(8) .
C7B C10B 1.548(4) .
C7B H7B1 0.9900 .
C7B H7B2 0.9900 .
O7B C69B 1.371(6) .
O7B C73B 1.401(6) .
C8B C10B 1.552(4) .
C8B H8B1 0.9900 .
C8B H8B2 0.9900 .
O8B C71B 1.345(6) .
O8B C74B 1.451(7) .
C9B C10B 1.529(5) .
C9B H9B1 0.9900 .
C9B H9B2 0.9900 .
C10B C59B 1.513(5) .
C11B C16B 1.374(5) .
C11B C12B 1.401(4) .
C12B C13B 1.383(4) .
C12B H12B 0.9500 .
C13B C14B 1.395(5) .
C13B H13B 0.9500 .
C14B C15B 1.376(5) .
C14B C17B 1.446(5) .
C15B C16B 1.388(5) .
C15B H15B 0.9500 .
C16B H16B 0.9500 .
C17B C18B 1.196(5) .
C18B C19B 1.432(4) .
C19B C20B 1.392(5) .
C19B C24B 1.392(5) .
C20B C21B 1.388(5) .
C20B H20B 0.9500 .
C21B C22B 1.368(5) .
C22B C23B 1.378(6) .
C22B H22B 0.9500 .
C23B C24B 1.397(5) .
C24B H24B 0.9500 .
C25B H25D 0.9800 .
C25B H25E 0.9800 .
C25B H25F 0.9800 .
C26B H26D 0.9800 .
C26B H26E 0.9800 .
C26B H26F 0.9800 .
C27B C32B 1.391(4) .
C27B C28B 1.392(5) .
C28B C29B 1.380(4) .
C28B H28B 0.9500 .
C29B C30B 1.394(4) .
C29B H29B 0.9500 .
C30B C31B 1.384(5) .
C30B C33B 1.440(4) .
C31B C32B 1.392(4) .
C31B H31B 0.9500 .
C32B H32B 0.9500 .
C33B C34B 1.197(4) .
C34B C35B 1.435(4) .
C35B C36B 1.377(5) .
C35B C40B 1.413(5) .
C36B C37B 1.400(4) .
C36B H36B 0.9500 .
C37B C38B 1.385(5) .
C38B C39B 1.391(5) .
C38B H38B 0.9500 .
C39B C40B 1.390(5) .
C40B H40B 0.9500 .
C41B H41D 0.9800 .
C41B H41E 0.9800 .
C41B H41F 0.9800 .
C42B H42D 0.9800 .
C42B H42E 0.9800 .
C42B H42F 0.9800 .
C43B C44B 1.391(5) .
C43B C48B 1.404(4) .
C44B C45B 1.377(5) .
C44B H44B 0.9500 .
C45B C46B 1.394(5) .
C45B H45B 0.9500 .
C46B C47B 1.396(5) .
C46B C49B 1.434(5) .
C47B C48B 1.375(5) .
C47B H47B 0.9500 .
C48B H48B 0.9500 .
C49B C50B 1.194(5) .
C50B C51B 1.429(5) .
C51B C52B 1.385(6) .
C51B C56B 1.395(6) .
C52B C53B 1.390(6) .
C52B H52B 0.9500 .
C53B C54B 1.355(9) .
C54B C55B 1.425(8) .
C54B H54B 0.9500 .
C55B C56B 1.400(6) .
C56B H56B 0.9500 .
C57B H57D 0.9800 .
C57B H57E 0.9800 .
C57B H57F 0.9800 .
C58B H58D 0.9800 .
C58B H58E 0.9800 .
C58B H58F 0.9800 .
C59B C64B 1.380(5) .
C59B C60B 1.400(5) .
C60B C61B 1.364(6) .
C60B H60B 0.9500 .
C61B C62B 1.370(6) .
C61B H61B 0.9500 .
C62B C63B 1.420(6) .
C62B C65B 1.425(6) .
C63B C64B 1.376(5) .
C63B H63B 0.9500 .
C64B H64B 0.9500 .
C65B C66B 1.202(6) .
C66B C67B 1.424(7) .
C67B C72B 1.321(7) .
C67B C68B 1.405(7) .
C68B C69B 1.386(7) .
C68B H68B 0.9500 .
C69B C70B 1.360(7) .
C70B C71B 1.343(7) .
C70B H70B 0.9500 .
C71B C72B 1.458(7) .
C72B H72B 0.9500 .
C73B H73D 0.9800 .
C73B H73E 0.9800 .
C73B H73F 0.9800 .
C74B H74D 0.9800 .
C74B H74E 0.9800 .
C74B H74F 0.9800 .
C1X O3X 1.416(15) .
C1X C2X 1.578(13) .
C1X H1X1 0.9900 .
C1X H1X2 0.9900 .
C2X O3X 1.457(16) 2_356
C2X H2X1 0.9900 .
C2X H2X2 0.9900 .
O3X C2X 1.458(16) 2_356
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C6A C1A C2A C3A 59.6(3) .
C11A C1A C2A C3A -176.0(2) .
C7A C1A C2A C3A -58.3(3) .
C1A C2A C3A C27A -178.9(2) .
C1A C2A C3A C8A 58.7(3) .
C1A C2A C3A C4A -59.2(3) .
C27A C3A C4A C5A 178.8(2) .
C8A C3A C4A C5A -59.4(3) .
C2A C3A C4A C5A 58.7(3) .
C3A C4A C5A C43A -176.8(2) .
C3A C4A C5A C9A 59.1(3) .
C3A C4A C5A C6A -57.7(3) .
C11A C1A C6A C5A 175.9(2) .
C7A C1A C6A C5A 58.2(3) .
C2A C1A C6A C5A -59.8(3) .
C43A C5A C6A C1A -179.5(2) .
C4A C5A C6A C1A 58.8(3) .
C9A C5A C6A C1A -58.2(3) .
C6A C1A C7A C10A -58.4(3) .
C11A C1A C7A C10A -179.6(2) .
C2A C1A C7A C10A 59.2(3) .
C27A C3A C8A C10A 179.2(2) .
C4A C3A C8A C10A 58.7(3) .
C2A C3A C8A C10A -59.4(3) .
C43A C5A C9A C10A 176.8(2) .
C4A C5A C9A C10A -59.0(3) .
C6A C5A C9A C10A 58.1(3) .
C1A C7A C10A C59A 178.0(2) .
C1A C7A C10A C8A -59.4(3) .
C1A C7A C10A C9A 58.6(3) .
C3A C8A C10A C7A 59.5(3) .
C3A C8A C10A C59A -178.2(2) .
C3A C8A C10A C9A -58.6(3) .
C5A C9A C10A C7A -58.9(3) .
C5A C9A C10A C59A -179.7(2) .
C5A C9A C10A C8A 59.0(3) .
C6A C1A C11A C12A -179.4(3) .
C7A C1A C11A C12A -60.6(4) .
C2A C1A C11A C12A 58.4(4) .
C6A C1A C11A C16A -6.8(4) .
C7A C1A C11A C16A 112.1(3) .
C2A C1A C11A C16A -128.9(3) .
C16A C11A C12A C13A -1.8(5) .
C1A C11A C12A C13A 171.3(3) .
C11A C12A C13A C14A 0.6(6) .
C12A C13A C14A C15A 0.7(6) .
C12A C13A C14A C17A -177.3(4) .
C13A C14A C15A C16A -0.8(5) .
C17A C14A C15A C16A 177.3(3) .
C14A C15A C16A C11A -0.5(5) .
C12A C11A C16A C15A 1.7(5) .
C1A C11A C16A C15A -171.2(3) .
C15A C14A C17A C18A -49(10) .
C13A C14A C17A C18A 129(10) .
C14A C17A C18A C19A 2(15) .
C17A C18A C19A C20A -15(7) .
C17A C18A C19A C24A 163(7) .
C24A C19A C20A C21A 0.1(5) .
C18A C19A C20A C21A 178.5(3) .
C25A O1A C21A C22A -172.3(4) .
C25A O1A C21A C20A 6.5(6) .
C19A C20A C21A O1A -178.3(4) .
C19A C20A C21A C22A 0.5(6) .
O1A C21A C22A C23A 177.9(4) .
C20A C21A C22A C23A -1.0(6) .
C26A O2A C23A C22A 179.7(3) .
C26A O2A C23A C24A -0.1(5) .
C21A C22A C23A O2A -179.0(3) .
C21A C22A C23A C24A 0.8(6) .
O2A C23A C24A C19A 179.6(3) .
C22A C23A C24A C19A -0.2(5) .
C20A C19A C24A C23A -0.3(5) .
C18A C19A C24A C23A -178.7(3) .
C8A C3A C27A C28A 173.3(3) .
C4A C3A C27A C28A -66.7(4) .
C2A C3A C27A C28A 52.7(4) .
C8A C3A C27A C32A -8.1(4) .
C4A C3A C27A C32A 111.9(3) .
C2A C3A C27A C32A -128.7(3) .
C32A C27A C28A C29A -0.5(5) .
C3A C27A C28A C29A 178.2(3) .
C27A C28A C29A C30A -0.2(6) .
C28A C29A C30A C31A 0.6(5) .
C28A C29A C30A C33A -176.6(3) .
C29A C30A C31A C32A -0.3(5) .
C33A C30A C31A C32A 176.9(3) .
C30A C31A C32A C27A -0.3(5) .
C28A C27A C32A C31A 0.7(5) .
C3A C27A C32A C31A -178.0(3) .
C29A C30A C33A C34A 149(4) .
C31A C30A C33A C34A -28(5) .
C30A C33A C34A C35A 33(9) .
C33A C34A C35A C40A -106(5) .
C33A C34A C35A C36A 71(5) .
C40A C35A C36A C37A 1.3(5) .
C34A C35A C36A C37A -175.2(3) .
C41A O3A C37A C36A 4.2(5) .
C41A O3A C37A C38A -176.7(3) .
C35A C36A C37A O3A 179.3(3) .
C35A C36A C37A C38A 0.2(5) .
O3A C37A C38A C39A 179.9(3) .
C36A C37A C38A C39A -0.9(5) .
C37A C38A C39A O4A 178.5(3) .
C37A C38A C39A C40A 0.1(5) .
C42A O4A C39A C38A -13.4(5) .
C42A O4A C39A C40A 165.0(3) .
C36A C35A C40A C39A -2.1(5) .
C34A C35A C40A C39A 174.3(3) .
C38A C39A C40A C35A 1.4(5) .
O4A C39A C40A C35A -177.1(3) .
C4A C5A C43A C48A -126.0(3) .
C9A C5A C43A C48A -4.1(4) .
C6A C5A C43A C48A 114.6(3) .
C4A C5A C43A C44A 59.0(3) .
C9A C5A C43A C44A -179.0(3) .
C6A C5A C43A C44A -60.3(3) .
C48A C43A C44A C45A -2.6(4) .
C5A C43A C44A C45A 172.7(3) .
C43A C44A C45A C46A 0.1(5) .
C44A C45A C46A C47A 2.1(5) .
C44A C45A C46A C49A -174.4(3) .
C45A C46A C47A C48A -1.7(4) .
C49A C46A C47A C48A 174.8(3) .
C46A C47A C48A C43A -0.9(4) .
C44A C43A C48A C47A 2.9(4) .
C5A C43A C48A C47A -172.2(3) .
C45A C46A C49A C50A 85(6) .
C47A C46A C49A C50A -92(6) .
C46A C49A C50A C51A 1(11) .
C49A C50A C51A C56A 88(6) .
C49A C50A C51A C52A -90(6) .
C56A C51A C52A C53A -2.0(5) .
C50A C51A C52A C53A 176.4(3) .
C57A O5A C53A C54A 176.5(4) .
C57A O5A C53A C52A -3.2(5) .
C51A C52A C53A O5A -179.2(3) .
C51A C52A C53A C54A 1.2(5) .
O5A C53A C54A C55A -179.9(4) .
C52A C53A C54A C55A -0.2(6) .
C53A C54A C55A C56A 0.0(7) .
C53A C54A C55A O6C -170.1(5) .
C53A C54A C55A O6A 170.4(5) .
C54A C55A C56A C51A -0.7(6) .
O6C C55A C56A C51A 165.2(8) .
O6A C55A C56A C51A -173.0(4) .
C52A C51A C56A C55A 1.7(6) .
C50A C51A C56A C55A -176.6(4) .
C56A C55A O6A C58A -177.0(6) .
C54A C55A O6A C58A 11.6(9) .
O6C C55A O6A C58A -25.3(9) .
C56A C55A O6C C58C 13.3(14) .
C54A C55A O6C C58C -179.0(9) .
O6A C55A O6C C58C -27.1(8) .
C7A C10A C59A C64A -7.4(4) .
C8A C10A C59A C64A -128.3(3) .
C9A C10A C59A C64A 112.0(3) .
C7A C10A C59A C60A 176.7(3) .
C8A C10A C59A C60A 55.8(4) .
C9A C10A C59A C60A -63.9(3) .
C64A C59A C60A C61A -1.8(5) .
C10A C59A C60A C61A 174.4(3) .
C59A C60A C61A C62A -0.8(5) .
C60A C61A C62A C63A 2.8(5) .
C60A C61A C62A C65A -175.9(3) .
C61A C62A C63A C64A -2.3(5) .
C65A C62A C63A C64A 176.4(3) .
C62A C63A C64A C59A -0.3(5) .
C60A C59A C64A C63A 2.3(4) .
C10A C59A C64A C63A -173.7(3) .
C63A C62A C65A C66A -39(5) .
C61A C62A C65A C66A 139(5) .
C62A C65A C66A C67A -1(15) .
C65A C66A C67A C72A 48(11) .
C65A C66A C67A C68A -128(11) .
C72A C67A C68A C69A 2.4(8) .
C66A C67A C68A C69A 178.7(5) .
C73A O7A C69A C70A -170.1(6) .
C73A O7A C69A C68A 10.9(10) .
C67A C68A C69A C70A 1.1(9) .
C67A C68A C69A O7A -179.9(6) .
O7A C69A C70A C71A 178.9(5) .
C68A C69A C70A C71A -2.1(10) .
C74A O8A C71A C70A 169.2(4) .
C74A O8A C71A C72A -7.8(7) .
C69A C70A C71A O8A -177.7(5) .
C69A C70A C71A C72A -0.5(8) .
C68A C67A C72A C71A -5.0(7) .
C66A C67A C72A C71A 178.8(4) .
O8A C71A C72A C67A -179.0(4) .
C70A C71A C72A C67A 4.0(7) .
C11B C1B C2B C3B 179.9(3) .
C7B C1B C2B C3B 59.6(3) .
C6B C1B C2B C3B -58.8(3) .
C1B C2B C3B C8B -60.1(3) .
C1B C2B C3B C27B 176.6(3) .
C1B C2B C3B C4B 58.1(3) .
C8B C3B C4B C5B 59.0(3) .
C27B C3B C4B C5B -178.5(2) .
C2B C3B C4B C5B -58.7(3) .
C3B C4B C5B C43B -175.8(3) .
C3B C4B C5B C9B -58.2(3) .
C3B C4B C5B C6B 59.6(3) .
C11B C1B C6B C5B -177.6(2) .
C7B C1B C6B C5B -57.7(3) .
C2B C1B C6B C5B 60.3(3) .
C43B C5B C6B C1B 174.9(3) .
C9B C5B C6B C1B 56.9(3) .
C4B C5B C6B C1B -60.4(3) .
C11B C1B C7B C10B 179.7(2) .
C2B C1B C7B C10B -58.7(3) .
C6B C1B C7B C10B 59.2(3) .
C27B C3B C8B C10B -178.4(2) .
C4B C3B C8B C10B -58.5(3) .
C2B C3B C8B C10B 59.7(3) .
C43B C5B C9B C10B 179.8(2) .
C4B C5B C9B C10B 58.5(3) .
C6B C5B C9B C10B -58.6(3) .
C5B C9B C10B C59B -178.9(2) .
C5B C9B C10B C7B 59.0(3) .
C5B C9B C10B C8B -57.9(3) .
C1B C7B C10B C59B 179.0(2) .
C1B C7B C10B C9B -58.9(3) .
C1B C7B C10B C8B 57.9(3) .
C3B C8B C10B C59B 179.3(2) .
C3B C8B C10B C9B 57.7(3) .
C3B C8B C10B C7B -58.7(3) .
C7B C1B C11B C16B 117.3(4) .
C2B C1B C11B C16B -2.6(5) .
C6B C1B C11B C16B -122.8(4) .
C7B C1B C11B C12B -61.7(4) .
C2B C1B C11B C12B 178.5(3) .
C6B C1B C11B C12B 58.2(4) .
C16B C11B C12B C13B 0.4(5) .
C1B C11B C12B C13B 179.4(3) .
C11B C12B C13B C14B -0.7(5) .
C12B C13B C14B C15B 0.9(5) .
C12B C13B C14B C17B -179.9(3) .
C13B C14B C15B C16B -0.8(6) .
C17B C14B C15B C16B 180.0(4) .
C12B C11B C16B C15B -0.2(6) .
C1B C11B C16B C15B -179.3(4) .
C14B C15B C16B C11B 0.5(7) .
C15B C14B C17B C18B -4(17) .
C13B C14B C17B C18B 177(100) .
C14B C17B C18B C19B -144(15) .
C17B C18B C19B C20B -36(13) .
C17B C18B C19B C24B 143(13) .
C24B C19B C20B C21B -0.9(5) .
C18B C19B C20B C21B 178.1(3) .
C25B O1B C21B C22B 178.8(4) .
C25B O1B C21B C20B -0.4(5) .
C19B C20B C21B C22B 0.1(5) .
C19B C20B C21B O1B 179.4(3) .
O1B C21B C22B C23B -179.4(3) .
C20B C21B C22B C23B -0.1(6) .
C26B O2B C23B C22B 169.7(4) .
C26B O2B C23B C24B -12.1(6) .
C21B C22B C23B O2B 179.2(4) .
C21B C22B C23B C24B 1.0(6) .
C20B C19B C24B C23B 1.7(5) .
C18B C19B C24B C23B -177.3(3) .
O2B C23B C24B C19B -179.8(4) .
C22B C23B C24B C19B -1.7(6) .
C8B C3B C27B C32B 8.1(4) .
C4B C3B C27B C32B -112.2(3) .
C2B C3B C27B C32B 128.8(3) .
C8B C3B C27B C28B -175.6(3) .
C4B C3B C27B C28B 64.1(3) .
C2B C3B C27B C28B -54.8(4) .
C32B C27B C28B C29B 1.3(4) .
C3B C27B C28B C29B -175.3(3) .
C27B C28B C29B C30B 0.6(5) .
C28B C29B C30B C31B -1.9(4) .
C28B C29B C30B C33B 175.0(3) .
C29B C30B C31B C32B 1.3(4) .
C33B C30B C31B C32B -175.4(3) .
C28B C27B C32B C31B -1.8(4) .
C3B C27B C32B C31B 174.6(3) .
C30B C31B C32B C27B 0.6(4) .
C31B C30B C33B C34B 115(4) .
C29B C30B C33B C34B -62(4) .
C30B C33B C34B C35B -29(7) .
C33B C34B C35B C36B 95(4) .
C33B C34B C35B C40B -82(4) .
C40B C35B C36B C37B 1.7(4) .
C34B C35B C36B C37B -176.1(3) .
C41B O3B C37B C38B 7.1(5) .
C41B O3B C37B C36B -173.1(3) .
C35B C36B C37B O3B 179.8(3) .
C35B C36B C37B C38B -0.4(5) .
O3B C37B C38B C39B 178.7(3) .
C36B C37B C38B C39B -1.2(5) .
C42B O4B C39B C40B 5.2(5) .
C42B O4B C39B C38B -175.8(3) .
C37B C38B C39B O4B -177.5(3) .
C37B C38B C39B C40B 1.5(5) .
O4B C39B C40B C35B 178.6(3) .
C38B C39B C40B C35B -0.3(5) .
C36B C35B C40B C39B -1.3(4) .
C34B C35B C40B C39B 176.5(3) .
C9B C5B C43B C44B -113.0(3) .
C4B C5B C43B C44B 5.5(5) .
C6B C5B C43B C44B 127.6(3) .
C9B C5B C43B C48B 59.7(4) .
C4B C5B C43B C48B 178.3(3) .
C6B C5B C43B C48B -59.7(4) .
C48B C43B C44B C45B -1.4(5) .
C5B C43B C44B C45B 171.5(3) .
C43B C44B C45B C46B 0.6(6) .
C44B C45B C46B C47B 0.4(5) .
C44B C45B C46B C49B -177.4(3) .
C45B C46B C47B C48B -0.5(5) .
C49B C46B C47B C48B 177.4(4) .
C46B C47B C48B C43B -0.3(6) .
C44B C43B C48B C47B 1.3(5) .
C5B C43B C48B C47B -171.9(3) .
C45B C46B C49B C50B 155(100) .
C47B C46B C49B C50B -22(45) .
C46B C49B C50B C51B -9(54) .
C49B C50B C51B C52B 97(13) .
C49B C50B C51B C56B -82(13) .
C56B C51B C52B C53B 0.7(6) .
C50B C51B C52B C53B -178.7(4) .
C51B C52B C53B C54B -0.1(7) .
C51B C52B C53B O5B 179.5(4) .
C57B O5B C53B C54B -0.3(8) .
C57B O5B C53B C52B -179.8(5) .
C52B C53B C54B C55B -0.7(7) .
O5B C53B C54B C55B 179.8(4) .
C58B O6B C55B C56B -3.7(7) .
C58B O6B C55B C54B 177.1(4) .
C53B C54B C55B O6B -179.8(4) .
C53B C54B C55B C56B 0.9(7) .
C52B C51B C56B C55B -0.4(6) .
C50B C51B C56B C55B 178.9(3) .
O6B C55B C56B C51B -179.5(4) .
C54B C55B C56B C51B -0.4(6) .
C9B C10B C59B C64B 178.0(3) .
C7B C10B C59B C64B -62.0(4) .
C8B C10B C59B C64B 58.1(4) .
C9B C10B C59B C60B 0.1(4) .
C7B C10B C59B C60B 120.0(3) .
C8B C10B C59B C60B -119.8(3) .
C64B C59B C60B C61B -0.4(5) .
C10B C59B C60B C61B 177.6(3) .
C59B C60B C61B C62B -0.4(6) .
C60B C61B C62B C63B 1.0(6) .
C60B C61B C62B C65B 179.8(4) .
C61B C62B C63B C64B -0.9(5) .
C65B C62B C63B C64B -179.7(4) .
C62B C63B C64B C59B 0.2(5) .
C60B C59B C64B C63B 0.4(5) .
C10B C59B C64B C63B -177.6(3) .
C61B C62B C65B C66B 3(5) .
C63B C62B C65B C66B -178(100) .
C62B C65B C66B C67B -34(9) .
C65B C66B C67B C72B -180(100) .
C65B C66B C67B C68B 2(6) .
C72B C67B C68B C69B 2.8(8) .
C66B C67B C68B C69B -178.8(5) .
C73B O7B C69B C70B -177.1(5) .
C73B O7B C69B C68B -0.3(9) .
C67B C68B C69B C70B -3.1(8) .
C67B C68B C69B O7B -179.8(5) .
O7B C69B C70B C71B 179.8(6) .
C68B C69B C70B C71B 2.8(10) .
C69B C70B C71B O8B 179.3(6) .
C69B C70B C71B C72B -2.1(10) .
C74B O8B C71B C70B 5.3(10) .
C74B O8B C71B C72B -173.4(6) .
C68B C67B C72B C71B -2.1(8) .
C66B C67B C72B C71B 179.5(5) .
C70B C71B C72B C67B 1.7(8) .
O8B C71B C72B C67B -179.5(5) .
O3X C1X C2X O3X 42.5(16) 2_356
C2X C1X O3X C2X -43.4(16) 2_356
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.048 0.110 0.959 39 1 ' '
2 0.048 0.890 0.041 39 1 ' '
3 0.500 0.032 0.500 639 47 ' '
