#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:14:48 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/19/7231935.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_7231935
loop_
_publ_author_name
'Xiao, Zufeng'
'Yang, Weiping'
'Yan, Fengyi'
'Ji, Lingbo'
'Li, Wei'
'Wang, Wei'
_publ_section_title
;
 Assembly of calix[4]arene carboxylic acid derivatives by hydrogen bonding
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              439
_journal_paper_doi               10.1039/C8CE01655K
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C44 H48 O12'
_chemical_formula_sum            'C44 H48 O12'
_chemical_formula_weight         768.82
_space_group_IT_number           81
_space_group_name_Hall           'P -4'
_space_group_name_H-M_alt        'P -4'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-21 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9565(16)
_cell_length_b                   17.9565(16)
_cell_length_c                   12.1543(11)
_cell_measurement_reflns_used    4870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.57
_cell_measurement_theta_min      2.32
_cell_volume                     3919.0(6)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23011
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9813
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         6901
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                5381
_reflns_number_total             6901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce01655k2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231928--7231935.cif.
;
_cod_database_code               7231935
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-y, x, -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
C1 C 0.0316(2) 0.1528(2) 0.9335(3) 0.0315(10) Uani 1 1 d .
C2 C 0.0249(2) 0.1379(2) 0.8211(3) 0.0347(10) Uani 1 1 d .
H2 H -0.0152 0.1589 0.7807 0.042 Uiso 1 1 calc R
C3 C 0.0760(2) 0.0932(2) 0.7683(3) 0.0357(10) Uani 1 1 d .
C4 C 0.1336(2) 0.0606(2) 0.8261(4) 0.0370(11) Uani 1 1 d .
H4A H 0.1680 0.0294 0.7887 0.044 Uiso 1 1 calc R
C5 C 0.1418(2) 0.0728(2) 0.9374(4) 0.0344(10) Uani 1 1 d .
C6 C 0.0930(2) 0.1225(2) 0.9881(3) 0.0322(10) Uani 1 1 d .
C7 C 0.0662(2) 0.0774(3) 0.6475(3) 0.0394(10) Uani 1 1 d .
C8 C -0.0274(2) 0.1977(2) 0.9960(3) 0.0381(10) Uani 1 1 d .
H8A H -0.0034 0.2343 1.0454 0.046 Uiso 1 1 calc R
H8B H -0.0599 0.2248 0.9438 0.046 Uiso 1 1 calc R
C9 C 0.1491(3) 0.2009(2) 1.1201(3) 0.0487(12) Uani 1 1 d .
H9A H 0.1363 0.2417 1.0687 0.058 Uiso 1 1 calc R
H9B H 0.2018 0.1869 1.1079 0.058 Uiso 1 1 calc R
C10 C 0.1386(3) 0.2260(2) 1.2352(4) 0.0562(13) Uani 1 1 d .
H10A H 0.0857 0.2402 1.2453 0.067 Uiso 1 1 calc R
H10B H 0.1690 0.2712 1.2471 0.067 Uiso 1 1 calc R
C11 C 0.1588(4) 0.1692(3) 1.3225(4) 0.0784(17) Uani 1 1 d .
H11A H 0.1241 0.1271 1.3188 0.118 Uiso 1 1 calc R
H11B H 0.1558 0.1924 1.3954 0.118 Uiso 1 1 calc R
H11C H 0.2097 0.1514 1.3098 0.118 Uiso 1 1 calc R
C12 C 0.8571(2) 0.5670(2) 0.4789(3) 0.0345(9) Uani 1 1 d .
C13 C 0.8671(2) 0.5535(3) 0.3674(3) 0.0396(11) Uani 1 1 d .
H13 H 0.8354 0.5192 0.3307 0.048 Uiso 1 1 calc R
C14 C 0.9231(2) 0.5899(2) 0.3088(3) 0.0357(9) Uani 1 1 d .
C15 C 0.9705(3) 0.6387(2) 0.3627(3) 0.0371(10) Uani 1 1 d .
H15 H 1.0092 0.6623 0.3224 0.045 Uiso 1 1 calc R
C16 C 0.9629(2) 0.6538(2) 0.4725(3) 0.0353(10) Uani 1 1 d .
C17 C 0.9035(2) 0.6190(2) 0.5289(3) 0.0367(11) Uani 1 1 d .
C18 C 0.8035(2) 0.5197(2) 0.5459(3) 0.0375(9) Uani 1 1 d .
H18A H 0.7665 0.4961 0.4967 0.045 Uiso 1 1 calc R
H18B H 0.7765 0.5515 0.5992 0.045 Uiso 1 1 calc R
C19 C 0.8474(2) 0.4600(2) 0.6070(3) 0.0352(10) Uani 1 1 d .
C20 C 0.8812(2) 0.4009(2) 0.5515(3) 0.0339(9) Uani 1 1 d .
C21 C 0.9317(2) 0.3530(2) 0.6016(4) 0.0358(10) Uani 1 1 d .
C22 C 0.9451(2) 0.3632(2) 0.7155(3) 0.0370(10) Uani 1 1 d .
H22 H 0.9786 0.3310 0.7528 0.044 Uiso 1 1 calc R
C23 C 0.9099(2) 0.4194(2) 0.7727(3) 0.0360(10) Uani 1 1 d .
C24 C 0.8629(2) 0.4683(2) 0.7196(3) 0.0384(10) Uani 1 1 d .
H24 H 0.8407 0.5080 0.7596 0.046 Uiso 1 1 calc R
C25 C 0.9785(2) 0.3014(2) 0.5349(3) 0.0402(10) Uani 1 1 d .
H25A H 0.9468 0.2738 0.4821 0.048 Uiso 1 1 calc R
H25B H 1.0032 0.2647 0.5836 0.048 Uiso 1 1 calc R
C26 C 0.9342(3) 0.5759(3) 0.1910(3) 0.0424(10) Uani 1 1 d .
C27 C 0.8454(3) 0.6989(3) 0.6582(3) 0.0549(14) Uani 1 1 d .
H27A H 0.7941 0.6876 0.6333 0.066 Uiso 1 1 calc R
H27B H 0.8640 0.7420 0.6156 0.066 Uiso 1 1 calc R
C28 C 0.8452(3) 0.7168(3) 0.7768(4) 0.0686(15) Uani 1 1 d .
H28A H 0.8969 0.7286 0.7991 0.082 Uiso 1 1 calc R
H28B H 0.8152 0.7625 0.7876 0.082 Uiso 1 1 calc R
C29 C 0.8170(4) 0.6601(4) 0.8502(4) 0.107(2) Uani 1 1 d .
H29A H 0.7649 0.6496 0.8322 0.161 Uiso 1 1 calc R
H29B H 0.8204 0.6778 0.9264 0.161 Uiso 1 1 calc R
H29C H 0.8466 0.6146 0.8419 0.161 Uiso 1 1 calc R
C30 C 0.9244(2) 0.4314(3) 0.8909(3) 0.0430(10) Uani 1 1 d .
C31 C 0.8044(2) 0.3429(3) 0.4187(3) 0.0560(12) Uani 1 1 d .
H31A H 0.7631 0.3533 0.4703 0.067 Uiso 1 1 calc R
H31B H 0.8202 0.2905 0.4287 0.067 Uiso 1 1 calc R
C32 C 0.7790(3) 0.3551(3) 0.3025(3) 0.0634(14) Uani 1 1 d .
H32A H 0.7347 0.3236 0.2893 0.076 Uiso 1 1 calc R
H32B H 0.7633 0.4077 0.2949 0.076 Uiso 1 1 calc R
C33 C 0.8343(4) 0.3390(4) 0.2160(3) 0.0828(17) Uani 1 1 d .
H33A H 0.8764 0.3733 0.2231 0.124 Uiso 1 1 calc R
H33B H 0.8111 0.3453 0.1435 0.124 Uiso 1 1 calc R
H33C H 0.8519 0.2876 0.2238 0.124 Uiso 1 1 calc R
C34 C 0.3495(2) 0.5473(2) 0.0668(3) 0.0247(9) Uani 1 1 d .
C35 C 0.3632(2) 0.5378(2) 0.1775(3) 0.0256(9) Uani 1 1 d .
H35 H 0.3377 0.4999 0.2169 0.031 Uiso 1 1 calc R
C36 C 0.4139(2) 0.5830(2) 0.2319(3) 0.0278(9) Uani 1 1 d .
C37 C 0.4538(2) 0.6372(2) 0.1737(3) 0.0272(9) Uani 1 1 d .
H37 H 0.4897 0.6670 0.2107 0.033 Uiso 1 1 calc R
C38 C 0.4412(2) 0.6475(2) 0.0623(3) 0.0253(9) Uani 1 1 d .
C39 C 0.3864(2) 0.6041(2) 0.0114(3) 0.0253(8) Uani 1 1 d .
C40 C 0.3010(2) 0.4918(2) 0.0045(3) 0.0269(8) Uani 1 1 d .
H40A H 0.2664 0.5186 -0.0451 0.032 Uiso 1 1 calc R
H40B H 0.2712 0.4619 0.0569 0.032 Uiso 1 1 calc R
C41 C 0.4292(2) 0.5709(2) 0.3494(3) 0.0317(10) Uani 1 1 d .
C42 C 0.3095(2) 0.6637(3) -0.1199(3) 0.0435(11) Uani 1 1 d .
H42A H 0.3232 0.7156 -0.1013 0.052 Uiso 1 1 calc R
H42B H 0.2671 0.6489 -0.0729 0.052 Uiso 1 1 calc R
C43 C 0.2875(3) 0.6591(3) -0.2382(3) 0.0502(12) Uani 1 1 d .
H43A H 0.2437 0.6916 -0.2503 0.060 Uiso 1 1 calc R
H43B H 0.2722 0.6074 -0.2548 0.060 Uiso 1 1 calc R
C44 C 0.3484(3) 0.6816(3) -0.3178(3) 0.0667(17) Uani 1 1 d .
H44A H 0.3722 0.7275 -0.2919 0.100 Uiso 1 1 calc R
H44B H 0.3267 0.6901 -0.3908 0.100 Uiso 1 1 calc R
H44C H 0.3856 0.6418 -0.3223 0.100 Uiso 1 1 calc R
O1 O 0.11767(19) 0.03580(19) 0.6041(3) 0.0596(9) Uani 1 1 d .
O2 O 0.0130(2) 0.1024(2) 0.5974(3) 0.0608(10) Uani 1 1 d D
H2A H 0.001(3) 0.103(3) 0.524(2) 0.091 Uiso 1 1 d D
O3 O 0.10121(16) 0.13703(14) 1.1001(2) 0.0385(7) Uani 1 1 d .
O4 O 0.8842(2) 0.5310(2) 0.1461(2) 0.0634(10) Uani 1 1 d D
H4 H 0.886(3) 0.516(3) 0.080(2) 0.095 Uiso 1 1 d D
O5 O 0.9848(2) 0.6033(2) 0.1387(2) 0.0675(10) Uani 1 1 d .
O6 O 0.89321(14) 0.63459(15) 0.6397(2) 0.0416(7) Uani 1 1 d .
O7 O 0.9710(2) 0.3832(2) 0.9338(2) 0.0623(10) Uani 1 1 d D
H7 H 0.981(3) 0.400(3) 0.994(2) 0.093 Uiso 1 1 d D
O8 O 0.8979(2) 0.48265(19) 0.9428(3) 0.0655(10) Uani 1 1 d .
O9 O 0.86606(15) 0.39237(15) 0.44067(19) 0.0384(7) Uani 1 1 d .
O10 O 0.48082(19) 0.6114(2) 0.3925(2) 0.0572(10) Uani 1 1 d D
H10 H 0.491(3) 0.609(3) 0.4615(19) 0.086 Uiso 1 1 d D
O11 O 0.3921(2) 0.52516(17) 0.4030(2) 0.0563(9) Uani 1 1 d .
O12 O 0.37182(13) 0.61529(14) -0.09983(17) 0.0291(6) 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
C6 C1 C2 117.3(4) . .
C6 C1 C8 121.0(3) . .
C2 C1 C8 121.7(3) . .
C3 C2 C1 120.6(4) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C4 120.6(4) . .
C2 C3 C7 119.1(4) . .
C4 C3 C7 120.3(4) . .
C5 C4 C3 120.8(4) . .
C5 C4 H4A 119.6 . .
C3 C4 H4A 119.6 . .
C4 C5 C6 118.0(4) . .
C4 C5 C8 120.4(4) . 2_557
C6 C5 C8 121.4(4) . 2_557
O3 C6 C5 119.0(3) . .
O3 C6 C1 118.4(3) . .
C5 C6 C1 122.3(4) . .
O2 C7 O1 124.5(4) . .
O2 C7 C3 120.6(4) . .
O1 C7 C3 114.9(4) . .
C5 C8 C1 106.7(3) 3_557 .
C5 C8 H8A 110.4 3_557 .
C1 C8 H8A 110.4 . .
C5 C8 H8B 110.4 3_557 .
C1 C8 H8B 110.4 . .
H8A C8 H8B 108.6 . .
O3 C9 C10 108.8(4) . .
O3 C9 H9A 109.9 . .
C10 C9 H9A 109.9 . .
O3 C9 H9B 109.9 . .
C10 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
C9 C10 C11 115.2(4) . .
C9 C10 H10A 108.5 . .
C11 C10 H10A 108.5 . .
C9 C10 H10B 108.5 . .
C11 C10 H10B 108.5 . .
H10A C10 H10B 107.5 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C17 117.8(4) . .
C13 C12 C18 120.5(4) . .
C17 C12 C18 121.3(3) . .
C12 C13 C14 120.7(4) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C15 C14 C13 119.9(3) . .
C15 C14 C26 119.1(4) . .
C13 C14 C26 121.0(4) . .
C16 C15 C14 121.6(4) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C15 C16 C17 117.5(4) . .
C15 C16 C25 121.3(4) . 4_765
C17 C16 C25 120.8(3) . 4_765
O6 C17 C12 118.6(4) . .
O6 C17 C16 118.9(4) . .
C12 C17 C16 122.4(3) . .
C12 C18 C19 109.0(3) . .
C12 C18 H18A 109.9 . .
C19 C18 H18A 109.9 . .
C12 C18 H18B 109.9 . .
C19 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
C20 C19 C24 117.7(4) . .
C20 C19 C18 121.6(4) . .
C24 C19 C18 120.2(4) . .
O9 C20 C21 119.1(4) . .
O9 C20 C19 118.0(3) . .
C21 C20 C19 122.8(3) . .
C20 C21 C22 117.3(4) . .
C20 C21 C25 120.9(4) . .
C22 C21 C25 121.1(4) . .
C23 C22 C21 120.7(4) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C24 C23 C22 120.7(3) . .
C24 C23 C30 118.0(4) . .
C22 C23 C30 121.2(4) . .
C23 C24 C19 120.6(4) . .
C23 C24 H24 119.7 . .
C19 C24 H24 119.7 . .
C21 C25 C16 109.3(3) . 4_765
C21 C25 H25A 109.8 . .
C16 C25 H25A 109.8 4_765 .
C21 C25 H25B 109.8 . .
C16 C25 H25B 109.8 4_765 .
H25A C25 H25B 108.3 . .
O5 C26 O4 122.6(4) . .
O5 C26 C14 122.9(5) . .
O4 C26 C14 114.5(4) . .
O6 C27 C28 109.0(4) . .
O6 C27 H27A 109.9 . .
C28 C27 H27A 109.9 . .
O6 C27 H27B 109.9 . .
C28 C27 H27B 109.9 . .
H27A C27 H27B 108.3 . .
C29 C28 C27 116.7(4) . .
C29 C28 H28A 108.1 . .
C27 C28 H28A 108.1 . .
C29 C28 H28B 108.1 . .
C27 C28 H28B 108.1 . .
H28A C28 H28B 107.3 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O8 C30 O7 122.9(4) . .
O8 C30 C23 123.3(4) . .
O7 C30 C23 113.8(4) . .
O9 C31 C32 108.5(4) . .
O9 C31 H31A 110.0 . .
C32 C31 H31A 110.0 . .
O9 C31 H31B 110.0 . .
C32 C31 H31B 110.0 . .
H31A C31 H31B 108.4 . .
C33 C32 C31 116.0(5) . .
C33 C32 H32A 108.3 . .
C31 C32 H32A 108.3 . .
C33 C32 H32B 108.3 . .
C31 C32 H32B 108.3 . .
H32A C32 H32B 107.4 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C39 118.5(3) . .
C35 C34 C40 120.4(3) . .
C39 C34 C40 120.7(3) . .
C34 C35 C36 120.7(4) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
C35 C36 C37 120.1(3) . .
C35 C36 C41 120.0(4) . .
C37 C36 C41 119.8(4) . .
C38 C37 C36 120.2(4) . .
C38 C37 H37 119.9 . .
C36 C37 H37 119.9 . .
C37 C38 C39 118.2(3) . .
C37 C38 C40 120.1(3) . 2_565
C39 C38 C40 121.4(3) . 2_565
C34 C39 O12 119.1(3) . .
C34 C39 C38 122.0(3) . .
O12 C39 C38 118.8(3) . .
C34 C40 C38 107.9(3) . 3_655
C34 C40 H40A 110.1 . .
C38 C40 H40A 110.1 3_655 .
C34 C40 H40B 110.1 . .
C38 C40 H40B 110.1 3_655 .
H40A C40 H40B 108.4 . .
O11 C41 O10 123.1(4) . .
O11 C41 C36 120.4(4) . .
O10 C41 C36 116.5(4) . .
O12 C42 C43 109.7(3) . .
O12 C42 H42A 109.7 . .
C43 C42 H42A 109.7 . .
O12 C42 H42B 109.7 . .
C43 C42 H42B 109.7 . .
H42A C42 H42B 108.2 . .
C42 C43 C44 114.2(4) . .
C42 C43 H43A 108.7 . .
C44 C43 H43A 108.7 . .
C42 C43 H43B 108.7 . .
C44 C43 H43B 108.7 . .
H43A C43 H43B 107.6 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C7 O2 H2A 133(4) . .
C6 O3 C9 111.9(3) . .
C26 O4 H4 124(4) . .
C17 O6 C27 112.9(3) . .
C30 O7 H7 105(4) . .
C20 O9 C31 113.5(3) . .
C41 O10 H10 122(4) . .
C39 O12 C42 113.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.396(6) .
C1 C2 1.398(5) .
C1 C8 1.533(5) .
C2 C3 1.377(6) .
C2 H2 0.9500 .
C3 C4 1.380(6) .
C3 C7 1.505(6) .
C4 C5 1.378(6) .
C4 H4A 0.9500 .
C5 C6 1.394(6) .
C5 C8 1.526(6) 2_557
C6 O3 1.394(5) .
C7 O2 1.218(5) .
C7 O1 1.301(6) .
C8 C5 1.526(6) 3_557
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 O3 1.453(5) .
C9 C10 1.482(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.516(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.387(6) .
C12 C17 1.393(6) .
C12 C18 1.520(5) .
C13 C14 1.395(6) .
C13 H13 0.9500 .
C14 C15 1.386(6) .
C14 C26 1.467(5) .
C15 C16 1.368(6) .
C15 H15 0.9500 .
C16 C17 1.413(6) .
C16 C25 1.527(6) 4_765
C17 O6 1.387(4) .
C18 C19 1.524(6) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.396(6) .
C19 C24 1.405(6) .
C20 O9 1.382(4) .
C20 C21 1.391(6) .
C21 C22 1.416(6) .
C21 C25 1.491(6) .
C22 C23 1.379(6) .
C22 H22 0.9500 .
C23 C24 1.378(6) .
C23 C30 1.476(5) .
C24 H24 0.9500 .
C25 C16 1.527(6) 4_765
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 O5 1.213(5) .
C26 O4 1.325(6) .
C27 O6 1.456(5) .
C27 C28 1.478(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.445(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 O8 1.213(5) .
C30 O7 1.313(6) .
C31 O9 1.444(4) .
C31 C32 1.500(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.474(8) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.378(5) .
C34 C39 1.391(5) .
C34 C40 1.523(5) .
C35 C36 1.387(5) .
C35 H35 0.9500 .
C36 C37 1.401(5) .
C36 C41 1.471(5) .
C37 C38 1.386(5) .
C37 H37 0.9500 .
C38 C39 1.399(6) .
C38 C40 1.530(5) 2_565
C39 O12 1.392(4) .
C40 C38 1.530(5) 3_655
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 O11 1.242(5) .
C41 O10 1.288(5) .
C42 O12 1.438(5) .
C42 C43 1.493(5) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.515(6) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
O2 H2A 0.919(19) .
O4 H4 0.844(19) .
O7 H7 0.807(19) .
O10 H10 0.860(19) .
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_4
C6 C1 C2 C3 2.1(5) . .
C8 C1 C2 C3 -175.5(4) . .
C1 C2 C3 C4 1.6(6) . .
C1 C2 C3 C7 179.0(4) . .
C2 C3 C4 C5 -0.7(6) . .
C7 C3 C4 C5 -178.0(4) . .
C3 C4 C5 C6 -3.9(6) . .
C3 C4 C5 C8 170.3(4) . 2_557
C4 C5 C6 O3 -178.6(4) . .
C8 C5 C6 O3 7.2(6) 2_557 .
C4 C5 C6 C1 7.9(6) . .
C8 C5 C6 C1 -166.3(4) 2_557 .
C2 C1 C6 O3 179.5(3) . .
C8 C1 C6 O3 -3.0(5) . .
C2 C1 C6 C5 -6.9(6) . .
C8 C1 C6 C5 170.6(4) . .
C2 C3 C7 O2 -1.8(6) . .
C4 C3 C7 O2 175.6(4) . .
C2 C3 C7 O1 178.8(4) . .
C4 C3 C7 O1 -3.8(6) . .
C6 C1 C8 C5 -73.4(5) . 3_557
C2 C1 C8 C5 104.0(4) . 3_557
O3 C9 C10 C11 61.5(5) . .
C17 C12 C13 C14 1.5(5) . .
C18 C12 C13 C14 -171.5(4) . .
C12 C13 C14 C15 1.6(6) . .
C12 C13 C14 C26 179.8(4) . .
C13 C14 C15 C16 -1.5(6) . .
C26 C14 C15 C16 -179.8(4) . .
C14 C15 C16 C17 -1.5(6) . .
C14 C15 C16 C25 171.2(4) . 4_765
C13 C12 C17 O6 178.4(3) . .
C18 C12 C17 O6 -8.7(5) . .
C13 C12 C17 C16 -4.7(5) . .
C18 C12 C17 C16 168.2(4) . .
C15 C16 C17 O6 -178.4(3) . .
C25 C16 C17 O6 8.9(5) 4_765 .
C15 C16 C17 C12 4.7(5) . .
C25 C16 C17 C12 -168.1(4) 4_765 .
C13 C12 C18 C19 98.5(4) . .
C17 C12 C18 C19 -74.2(5) . .
C12 C18 C19 C20 -69.6(5) . .
C12 C18 C19 C24 102.3(4) . .
C24 C19 C20 O9 179.9(3) . .
C18 C19 C20 O9 -8.0(5) . .
C24 C19 C20 C21 -3.3(5) . .
C18 C19 C20 C21 168.8(4) . .
O9 C20 C21 C22 -179.4(3) . .
C19 C20 C21 C22 3.9(5) . .
O9 C20 C21 C25 10.0(5) . .
C19 C20 C21 C25 -166.8(4) . .
C20 C21 C22 C23 -1.1(5) . .
C25 C21 C22 C23 169.5(4) . .
C21 C22 C23 C24 -2.0(6) . .
C21 C22 C23 C30 -178.9(4) . .
C22 C23 C24 C19 2.6(6) . .
C30 C23 C24 C19 179.6(3) . .
C20 C19 C24 C23 0.0(5) . .
C18 C19 C24 C23 -172.2(4) . .
C20 C21 C25 C16 71.0(5) . 4_765
C22 C21 C25 C16 -99.2(4) . 4_765
C15 C14 C26 O5 2.5(6) . .
C13 C14 C26 O5 -175.7(4) . .
C15 C14 C26 O4 -177.3(4) . .
C13 C14 C26 O4 4.5(5) . .
O6 C27 C28 C29 -61.6(6) . .
C24 C23 C30 O8 -1.2(6) . .
C22 C23 C30 O8 175.7(4) . .
C24 C23 C30 O7 -178.6(4) . .
C22 C23 C30 O7 -1.6(5) . .
O9 C31 C32 C33 61.9(6) . .
C39 C34 C35 C36 -1.2(5) . .
C40 C34 C35 C36 172.6(3) . .
C34 C35 C36 C37 -2.4(5) . .
C34 C35 C36 C41 -178.5(4) . .
C35 C36 C37 C38 2.1(6) . .
C41 C36 C37 C38 178.2(3) . .
C36 C37 C38 C39 1.8(5) . .
C36 C37 C38 C40 -171.7(3) . 2_565
C35 C34 C39 O12 -178.6(3) . .
C40 C34 C39 O12 7.5(5) . .
C35 C34 C39 C38 5.3(6) . .
C40 C34 C39 C38 -168.5(3) . .
C37 C38 C39 C34 -5.6(5) . .
C40 C38 C39 C34 167.8(4) 2_565 .
C37 C38 C39 O12 178.3(3) . .
C40 C38 C39 O12 -8.3(5) 2_565 .
C35 C34 C40 C38 -102.7(4) . 3_655
C39 C34 C40 C38 71.0(4) . 3_655
C35 C36 C41 O11 -6.8(6) . .
C37 C36 C41 O11 177.0(4) . .
C35 C36 C41 O10 175.1(4) . .
C37 C36 C41 O10 -1.1(6) . .
O12 C42 C43 C44 -60.0(5) . .
C5 C6 O3 C9 91.9(4) . .
C1 C6 O3 C9 -94.4(4) . .
C10 C9 O3 C6 164.2(3) . .
C12 C17 O6 C27 -94.2(4) . .
C16 C17 O6 C27 88.7(4) . .
C28 C27 O6 C17 -173.0(4) . .
C21 C20 O9 C31 90.5(4) . .
C19 C20 O9 C31 -92.6(4) . .
C32 C31 O9 C20 163.6(4) . .
C34 C39 O12 C42 87.2(4) . .
C38 C39 O12 C42 -96.6(4) . .
C43 C42 O12 C39 -167.5(3) . .
