#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:33:13 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/77/7227741.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_7227741
loop_
_publ_author_name
'Martins, Felipe Terra'
'Maia, Lauro June Queiroz'
'da Silva Neto, Leonardo'
'da Silva, Cleiton Moreira'
'Sarotti, Ariel M.'
'de Fátima, Ângelo'
_publ_section_title
;
 Solvatomorphs of 25,26,27,28-tetrahydroxycalix[4]arene and
 5,11,17,23-tetramino-25,26,27,28-tetrabutoxycalix[4]arene: quenching
 photoluminescence through switching the guest
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1792
_journal_paper_doi               10.1039/C6CE02649D
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C88 H90 O17'
_chemical_formula_weight         1419.60
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-10-25 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.747(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5360(13)
_cell_length_b                   33.680(3)
_cell_length_c                   16.0933(11)
_cell_measurement_reflns_used    49580
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.416
_cell_measurement_theta_min      1.543
_cell_volume                     9196.3(12)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  KappaCCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49580
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.416
_diffrn_reflns_theta_min         1.543
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_description       neddle
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.481
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8509
_refine_ls_number_restraints     479
_refine_ls_restrained_S_all      1.495
_refine_ls_R_factor_all          0.2162
_refine_ls_R_factor_gt           0.1648
_refine_ls_shift/su_max          0.889
_refine_ls_shift/su_mean         0.136
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4357
_refine_ls_wR_factor_ref         0.4633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3701
_reflns_number_total             8509
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02649d2.cif
_cod_data_source_block           calix4arene_solvate
_cod_depositor_comments
'Adding full bibliography for 7227740--7227743.cif.'
_cod_database_code               7227741
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O1W O 0.8840(9) 0.5000 0.2471(8) 0.253(6) Uani 1 2 d S T P
H2W H 0.9089 0.5000 0.3052 0.379 Uiso 1 2 d R U P
H1W H 0.9175 0.5158 0.2269 0.379 Uiso 0.5 1 d R U P
O1B O 0.6532(4) 0.5387(2) 0.5177(3) 0.152(2) Uani 1 1 d . U .
H1OB H 0.6176 0.5519 0.5219 0.227 Uiso 0.5 1 d R U P
H2OB H 0.6511 0.5147 0.4811 0.227 Uiso 0.5 1 d R U P
O4A O 0.6290(2) 0.72138(11) 0.3837(2) 0.0927(11) Uani 1 1 d . U .
H4OA H 0.6658 0.7359 0.3876 0.139 Uiso 1 1 calc R U .
O1A O 0.7568(2) 0.76432(11) 0.4065(2) 0.0967(12) Uani 1 1 d . U .
H1OA H 0.8011 0.7591 0.4443 0.145 Uiso 1 1 calc R U .
O2A O 0.8500(2) 0.70243(12) 0.4876(2) 0.1019(12) Uani 1 1 d . U .
H2OA H 0.8044 0.6943 0.4674 0.153 Uiso 1 1 calc R U .
O3A O 0.7210(2) 0.66005(12) 0.4637(2) 0.0999(12) Uani 1 1 d . U .
H3OA H 0.6857 0.6762 0.4396 0.150 Uiso 1 1 calc R U .
C13B C 0.6608(7) 0.6031(3) 0.7851(8) 0.165(3) Uani 1 1 d . U .
H13B H 0.6928 0.6254 0.7963 0.198 Uiso 1 1 calc R U .
C8B C 0.6289(6) 0.5881(3) 0.6974(6) 0.147(2) Uani 1 1 d . U .
C7B C 0.6513(7) 0.6066(3) 0.6234(7) 0.192(4) Uani 1 1 d . U .
H7B1 H 0.6097 0.6016 0.5641 0.230 Uiso 1 1 calc R U .
H7B2 H 0.6568 0.6351 0.6321 0.230 Uiso 1 1 calc R U .
C6B C 0.7270(7) 0.5894(3) 0.6272(6) 0.142(2) Uani 1 1 d . U .
C1B C 0.7221(6) 0.5534(2) 0.5719(5) 0.123(2) Uani 1 1 d . U .
C2B C 0.7934(5) 0.5362(2) 0.5797(5) 0.1089(18) Uani 1 1 d . U .
C15B C 0.7944(7) 0.5000 0.5287(6) 0.122(3) Uani 1 2 d S TU P
H15A H 0.8413 0.5000 0.5161 0.146 Uiso 1 2 calc R U P
H15B H 0.7489 0.5000 0.4711 0.146 Uiso 1 2 calc R U P
C5B C 0.8003(8) 0.6031(2) 0.6831(8) 0.160(3) Uani 1 1 d . U .
H5B H 0.8029 0.6249 0.7197 0.192 Uiso 1 1 calc R U .
C9B C 0.5805(5) 0.5543(3) 0.6811(5) 0.133(2) Uani 1 1 d . U .
C10B C 0.5647(4) 0.5368(3) 0.7471(5) 0.125(2) Uani 1 1 d . U .
C11B C 0.5984(5) 0.5542(3) 0.8351(5) 0.128(2) Uani 1 1 d . U .
H11B H 0.5869 0.5432 0.8814 0.154 Uiso 1 1 calc R U .
C12B C 0.6482(6) 0.5873(3) 0.8547(7) 0.157(3) Uani 1 1 d . U .
H12B H 0.6714 0.5979 0.9129 0.189 Uiso 1 1 calc R U .
C14B C 0.5133(6) 0.5000 0.7284(8) 0.152(4) Uani 1 2 d S TU P
H14A H 0.4842 0.5000 0.7669 0.182 Uiso 1 2 calc R U P
H14B H 0.4756 0.5000 0.6656 0.182 Uiso 1 2 calc R U P
O2B O 0.5490(3) 0.5401(2) 0.5951(3) 0.167(2) Uani 1 1 d . U .
H3OB H 0.5803 0.5432 0.5714 0.251 Uiso 0.5 1 d R U P
H4OB H 0.4952 0.5284 0.5659 0.251 Uiso 0.5 1 d R U P
C4B C 0.8703(7) 0.5868(2) 0.6887(6) 0.153(3) Uani 1 1 d . U .
H4B H 0.9183 0.5984 0.7248 0.183 Uiso 1 1 calc R U .
C3B C 0.8674(5) 0.5530(2) 0.6397(5) 0.123(2) Uani 1 1 d . U .
H3B H 0.9142 0.5408 0.6454 0.148 Uiso 1 1 calc R U .
C11A C 0.9349(3) 0.63398(19) 0.3745(4) 0.0950(15) Uani 1 1 d . U .
H11A H 0.9404 0.6069 0.3676 0.114 Uiso 1 1 calc R U .
C10A C 0.8944(3) 0.64745(17) 0.4258(3) 0.0814(13) Uani 1 1 d . U .
C14A C 0.8615(4) 0.61816(18) 0.4706(4) 0.0982(16) Uani 1 1 d . U .
H14C H 0.8632 0.6293 0.5270 0.118 Uiso 1 1 calc R U .
H14D H 0.8937 0.5944 0.4851 0.118 Uiso 1 1 calc R U .
C15A C 0.7769(4) 0.60729(17) 0.4099(4) 0.0923(15) Uani 1 1 d . U .
C16A C 0.7113(4) 0.62846(17) 0.4063(4) 0.0884(14) Uani 1 1 d . U .
C17A C 0.6340(4) 0.61831(18) 0.3479(4) 0.0980(16) Uani 1 1 d . U .
C21A C 0.5632(4) 0.6431(2) 0.3374(5) 0.1157(19) Uani 1 1 d . U .
H21A H 0.5710 0.6541 0.3961 0.139 Uiso 1 1 calc R U .
H21B H 0.5173 0.6260 0.3183 0.139 Uiso 1 1 calc R U .
C22A C 0.5469(3) 0.67697(17) 0.2691(4) 0.0911(14) Uani 1 1 d . U .
C23A C 0.5835(3) 0.71411(17) 0.2949(4) 0.0799(13) Uani 1 1 d . U .
C24A C 0.5718(3) 0.74416(16) 0.2321(4) 0.0835(14) Uani 1 1 d . U .
C25A C 0.5219(4) 0.7375(2) 0.1412(4) 0.1118(19) Uani 1 1 d . U .
H25A H 0.5130 0.7575 0.0983 0.134 Uiso 1 1 calc R U .
C28A C 0.6120(3) 0.78401(17) 0.2576(4) 0.0952(15) Uani 1 1 d . U .
H28A H 0.6188 0.7906 0.3190 0.114 Uiso 1 1 calc R U .
H28B H 0.5787 0.8042 0.2173 0.114 Uiso 1 1 calc R U .
C2A C 0.6921(3) 0.78441(15) 0.2520(4) 0.0886(14) Uani 1 1 d . U .
C1A C 0.7608(3) 0.77416(14) 0.3259(4) 0.0843(14) Uani 1 1 d . U .
C6A C 0.8345(3) 0.77334(15) 0.3207(4) 0.0925(15) Uani 1 1 d . U .
C7A C 0.9076(3) 0.75945(18) 0.3989(4) 0.1030(17) Uani 1 1 d . U .
H7A1 H 0.9033 0.7653 0.4558 0.124 Uiso 1 1 calc R U .
H7A2 H 0.9533 0.7734 0.3985 0.124 Uiso 1 1 calc R U .
C8A C 0.9176(3) 0.71530(17) 0.3910(3) 0.0844(14) Uani 1 1 d . U .
C9A C 0.8882(3) 0.68778(18) 0.4337(3) 0.0807(13) Uani 1 1 d . U .
C12A C 0.9663(3) 0.6607(2) 0.3345(4) 0.1046(18) Uani 1 1 d . U .
H12A H 0.9947 0.6516 0.3020 0.126 Uiso 1 1 calc R U .
C13A C 0.9566(3) 0.7003(2) 0.3416(4) 0.0959(16) Uani 1 1 d . U .
H13A H 0.9772 0.7178 0.3120 0.115 Uiso 1 1 calc R U .
C20A C 0.7639(4) 0.57362(19) 0.3560(5) 0.1074(17) Uani 1 1 d . U .
H20A H 0.8058 0.5578 0.3585 0.129 Uiso 1 1 calc R U .
C19A C 0.6867(5) 0.5640(2) 0.2981(6) 0.134(2) Uani 1 1 d . U .
H19A H 0.6782 0.5416 0.2616 0.160 Uiso 1 1 calc R U .
C18A C 0.6248(4) 0.5854(2) 0.2928(5) 0.125(2) Uani 1 1 d . U .
H18A H 0.5746 0.5783 0.2516 0.150 Uiso 1 1 calc R U .
C27A C 0.4980(4) 0.6718(2) 0.1792(5) 0.118(2) Uani 1 1 d . U .
H27A H 0.4724 0.6475 0.1614 0.142 Uiso 1 1 calc R U .
C26A C 0.4851(4) 0.7003(2) 0.1152(5) 0.128(2) Uani 1 1 d . U .
H26A H 0.4524 0.6953 0.0548 0.153 Uiso 1 1 calc R U .
C5A C 0.8372(4) 0.7846(2) 0.2407(5) 0.120(2) Uani 1 1 d . U .
H5A H 0.8855 0.7848 0.2357 0.144 Uiso 1 1 calc R U .
C4A C 0.7699(5) 0.7958(2) 0.1663(5) 0.137(2) Uani 1 1 d . U .
H4A H 0.7734 0.8034 0.1125 0.164 Uiso 1 1 calc R U .
C3A C 0.6981(4) 0.7955(2) 0.1726(5) 0.121(2) Uani 1 1 d . U .
H3A H 0.6531 0.8030 0.1226 0.145 Uiso 1 1 calc R U .
O1S O 0.7249(6) 0.6647(3) 0.0879(3) 0.232(4) Uani 1 1 d D U .
H1OS H 0.7535 0.6460 0.0892 0.348 Uiso 1 1 calc R U .
C1S C 0.7262(7) 0.6716(3) 0.1881(6) 0.195(4) Uani 1 1 d D U .
H1SB H 0.7250 0.6463 0.2152 0.292 Uiso 1 1 calc R U .
H1SA H 0.6810 0.6869 0.1833 0.292 Uiso 1 1 calc R U .
H1SC H 0.7733 0.6855 0.2252 0.292 Uiso 1 1 calc R U .
C2S C 0.7771(6) 0.5000 0.8040(7) 0.143(4) Uani 1 2 d DS TU P
H2SB H 0.7262 0.4903 0.8163 0.214 Uiso 0.5 1 d R U P
H2SA H 0.7668 0.5299 0.7758 0.214 Uiso 0.5 1 d R U P
H2SC H 0.7863 0.4798 0.7563 0.214 Uiso 0.5 1 d R U P
O2S O 0.8498(6) 0.5000 0.8971(4) 0.228(5) Uani 1 2 d DS TU P
H2OS H 0.8592 0.4728 0.9229 0.341 Uiso 0.5 1 d R U P
C3S C 0.5008(10) 0.8638(3) 0.0387(8) 0.188(10) Uani 0.5 1 d D U P
H3S1 H 0.4929 0.8595 0.0934 0.283 Uiso 0.5 1 d R U P
H3S2 H 0.4587 0.8798 -0.0024 0.283 Uiso 0.5 1 d R U P
H3S3 H 0.5502 0.8771 0.0530 0.283 Uiso 0.5 1 d R U P
O3S O 0.5000 0.8258(3) 0.0000 0.319(10) Uani 1 2 d DS TU P
H3OS H 0.4767 0.8100 0.0192 0.479 Uiso 0.5 1 calc R U P
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
H2W O1W H1W 103.3 . .
C1B O1B H1OB 109.9 . .
C1B O1B H2OB 119.5 . .
H1OB O1B H2OB 130.6 . .
C23A O4A H4OA 109.4 . .
C1A O1A H1OA 109.5 . .
C9A O2A H2OA 109.4 . .
C16A O3A H3OA 109.5 . .
C12B C13B C8B 124.1(10) . .
C12B C13B H13B 118.0 . .
C8B C13B H13B 117.9 . .
C13B C8B C9B 117.5(8) . .
C13B C8B C7B 120.2(11) . .
C9B C8B C7B 122.2(9) . .
C6B C7B C8B 110.6(6) . .
C6B C7B H7B1 109.2 . .
C8B C7B H7B1 109.6 . .
C6B C7B H7B2 109.9 . .
C8B C7B H7B2 109.4 . .
H7B1 C7B H7B2 108.1 . .
C5B C6B C1B 118.2(9) . .
C5B C6B C7B 124.1(10) . .
C1B C6B C7B 117.5(10) . .
O1B C1B C2B 122.2(8) . .
O1B C1B C6B 120.7(8) . .
C2B C1B C6B 117.1(9) . .
C1B C2B C3B 120.5(7) . .
C1B C2B C15B 121.0(8) . .
C3B C2B C15B 118.4(7) . .
C2B C15B C2B 111.6(7) . 6_565
C2B C15B H15A 109.4 . .
C2B C15B H15A 109.4 6_565 .
C2B C15B H15B 109.2 . .
C2B C15B H15B 109.2 6_565 .
H15A C15B H15B 108.0 . .
C4B C5B C6B 124.5(10) . .
C4B C5B H5B 117.4 . .
C6B C5B H5B 118.0 . .
C10B C9B O2B 120.8(10) . .
C10B C9B C8B 122.1(9) . .
O2B C9B C8B 117.1(8) . .
C9B C10B C11B 117.3(9) . .
C9B C10B C14B 121.2(9) . .
C11B C10B C14B 121.5(8) . .
C12B C11B C10B 122.5(7) . .
C12B C11B H11B 118.7 . .
C10B C11B H11B 118.8 . .
C13B C12B C11B 116.5(9) . .
C13B C12B H12B 121.6 . .
C11B C12B H12B 121.8 . .
C10B C14B C10B 109.6(8) 6_565 .
C10B C14B H14A 109.7 6_565 .
C10B C14B H14A 109.7 . .
C10B C14B H14B 109.8 6_565 .
C10B C14B H14B 109.8 . .
H14A C14B H14B 108.2 . .
C9B O2B H3OB 109.6 . .
C9B O2B H4OB 124.0 . .
H3OB O2B H4OB 126.3 . .
C5B C4B C3B 118.3(10) . .
C5B C4B H4B 121.1 . .
C3B C4B H4B 120.6 . .
C4B C3B C2B 121.2(8) . .
C4B C3B H3B 119.5 . .
C2B C3B H3B 119.4 . .
C12A C11A C10A 119.9(6) . .
C12A C11A H11A 120.1 . .
C10A C11A H11A 120.0 . .
C9A C10A C11A 117.5(5) . .
C9A C10A C14A 123.0(5) . .
C11A C10A C14A 119.6(5) . .
C10A C14A C15A 111.5(4) . .
C10A C14A H14C 109.3 . .
C15A C14A H14C 109.3 . .
C10A C14A H14D 109.3 . .
C15A C14A H14D 109.3 . .
H14C C14A H14D 108.0 . .
C20A C15A C16A 117.6(6) . .
C20A C15A C14A 118.2(6) . .
C16A C15A C14A 124.2(6) . .
O3A C16A C15A 119.5(5) . .
O3A C16A C17A 117.5(6) . .
C15A C16A C17A 122.9(6) . .
C18A C17A C16A 117.0(6) . .
C18A C17A C21A 119.5(6) . .
C16A C17A C21A 123.3(6) . .
C17A C21A C22A 113.9(5) . .
C17A C21A H21A 108.8 . .
C22A C21A H21A 108.8 . .
C17A C21A H21B 108.8 . .
C22A C21A H21B 108.7 . .
H21A C21A H21B 107.7 . .
C27A C22A C23A 117.5(6) . .
C27A C22A C21A 121.1(6) . .
C23A C22A C21A 121.4(5) . .
O4A C23A C24A 119.0(5) . .
O4A C23A C22A 119.6(5) . .
C24A C23A C22A 121.3(5) . .
C23A C24A C25A 119.3(5) . .
C23A C24A C28A 122.4(5) . .
C25A C24A C28A 118.3(5) . .
C24A C25A C26A 119.4(6) . .
C24A C25A H25A 120.3 . .
C26A C25A H25A 120.3 . .
C24A C28A C2A 112.3(4) . .
C24A C28A H28A 109.1 . .
C2A C28A H28A 109.1 . .
C24A C28A H28B 109.2 . .
C2A C28A H28B 109.1 . .
H28A C28A H28B 107.9 . .
C3A C2A C1A 118.2(6) . .
C3A C2A C28A 120.1(6) . .
C1A C2A C28A 121.7(5) . .
O1A C1A C2A 119.3(5) . .
O1A C1A C6A 118.5(5) . .
C2A C1A C6A 122.2(6) . .
C5A C6A C1A 117.3(6) . .
C5A C6A C7A 120.9(6) . .
C1A C6A C7A 121.8(6) . .
C6A C7A C8A 109.6(4) . .
C6A C7A H7A1 109.8 . .
C8A C7A H7A1 109.7 . .
C6A C7A H7A2 109.8 . .
C8A C7A H7A2 109.8 . .
H7A1 C7A H7A2 108.2 . .
C13A C8A C9A 116.4(5) . .
C13A C8A C7A 121.6(5) . .
C9A C8A C7A 121.9(5) . .
C10A C9A C8A 123.3(5) . .
C10A C9A O2A 119.0(5) . .
C8A C9A O2A 117.7(5) . .
C13A C12A C11A 120.7(6) . .
C13A C12A H12A 119.7 . .
C11A C12A H12A 119.7 . .
C12A C13A C8A 122.1(5) . .
C12A C13A H13A 119.0 . .
C8A C13A H13A 118.9 . .
C15A C20A C19A 118.7(7) . .
C15A C20A H20A 120.7 . .
C19A C20A H20A 120.7 . .
C18A C19A C20A 123.0(8) . .
C18A C19A H19A 118.5 . .
C20A C19A H19A 118.5 . .
C19A C18A C17A 120.7(7) . .
C19A C18A H18A 119.6 . .
C17A C18A H18A 119.6 . .
C26A C27A C22A 123.3(6) . .
C26A C27A H27A 118.4 . .
C22A C27A H27A 118.4 . .
C27A C26A C25A 119.2(6) . .
C27A C26A H26A 120.4 . .
C25A C26A H26A 120.4 . .
C6A C5A C4A 121.9(6) . .
C6A C5A H5A 119.0 . .
C4A C5A H5A 119.1 . .
C3A C4A C5A 119.7(7) . .
C3A C4A H4A 120.2 . .
C5A C4A H4A 120.1 . .
C4A C3A C2A 120.7(6) . .
C4A C3A H3A 119.6 . .
C2A C3A H3A 119.6 . .
C1S O1S H1OS 109.5 . .
O1S C1S H1SB 109.5 . .
O1S C1S H1SA 109.5 . .
H1SB C1S H1SA 109.5 . .
O1S C1S H1SC 109.4 . .
H1SB C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
O2S C2S H2SB 107.6 . .
O2S C2S H2SA 109.8 . .
H2SB C2S H2SA 109.5 . .
O2S C2S H2SC 111.0 . .
H2SB C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
C2S O2S H2OS 109.8 . .
O3S C3S H3S1 106.8 . .
O3S C3S H3S2 110.0 . .
H3S1 C3S H3S2 109.5 . .
O3S C3S H3S3 111.6 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
C3S O3S H3OS 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W H2W 0.8602 .
O1W H1W 0.9675 .
O1B C1B 1.319(10) .
O1B H1OB 0.8200 .
O1B H2OB 0.9925 .
O4A C23A 1.358(6) .
O4A H4OA 0.8200 .
O1A C1A 1.370(6) .
O1A H1OA 0.8200 .
O2A C9A 1.412(6) .
O2A H2OA 0.8200 .
O3A C16A 1.373(7) .
O3A H3OA 0.8200 .
C13B C12B 1.342(11) .
C13B C8B 1.387(13) .
C13B H13B 0.9300 .
C8B C9B 1.409(12) .
C8B C7B 1.541(11) .
C7B C6B 1.496(12) .
C7B H7B1 0.9700 .
C7B H7B2 0.9700 .
C6B C5B 1.373(13) .
C6B C1B 1.485(12) .
C1B C2B 1.401(10) .
C2B C3B 1.439(10) .
C2B C15B 1.475(8) .
C15B C2B 1.475(8) 6_565
C15B H15A 0.9700 .
C15B H15B 0.9700 .
C5B C4B 1.378(13) .
C5B H5B 0.9300 .
C9B C10B 1.345(10) .
C9B O2B 1.354(9) .
C10B C11B 1.423(10) .
C10B C14B 1.519(9) .
C11B C12B 1.401(11) .
C11B H11B 0.9300 .
C12B H12B 0.9300 .
C14B C10B 1.519(9) 6_565
C14B H14A 0.9700 .
C14B H14B 0.9700 .
O2B H3OB 0.8200 .
O2B H4OB 0.9953 .
C4B C3B 1.373(10) .
C4B H4B 0.9300 .
C3B H3B 0.9300 .
C11A C12A 1.366(8) .
C11A C10A 1.396(7) .
C11A H11A 0.9300 .
C10A C9A 1.373(8) .
C10A C14A 1.490(8) .
C14A C15A 1.521(8) .
C14A H14C 0.9700 .
C14A H14D 0.9700 .
C15A C20A 1.388(8) .
C15A C16A 1.391(8) .
C16A C17A 1.402(8) .
C17A C18A 1.386(9) .
C17A C21A 1.505(9) .
C21A C22A 1.529(8) .
C21A H21A 0.9700 .
C21A H21B 0.9700 .
C22A C27A 1.374(9) .
C22A C23A 1.404(7) .
C23A C24A 1.384(7) .
C24A C25A 1.399(7) .
C24A C28A 1.510(8) .
C25A C26A 1.407(9) .
C25A H25A 0.9300 .
C28A C2A 1.523(8) .
C28A H28A 0.9700 .
C28A H28B 0.9700 .
C2A C3A 1.379(8) .
C2A C1A 1.391(8) .
C1A C6A 1.402(7) .
C6A C5A 1.363(8) .
C6A C7A 1.505(8) .
C7A C8A 1.510(8) .
C7A H7A1 0.9700 .
C7A H7A2 0.9700 .
C8A C13A 1.368(8) .
C8A C9A 1.390(7) .
C12A C13A 1.358(8) .
C12A H12A 0.9300 .
C13A H13A 0.9300 .
C20A C19A 1.395(9) .
C20A H20A 0.9300 .
C19A C18A 1.328(10) .
C19A H19A 0.9300 .
C18A H18A 0.9300 .
C27A C26A 1.358(9) .
C27A H27A 0.9300 .
C26A H26A 0.9300 .
C5A C4A 1.389(10) .
C5A H5A 0.9300 .
C4A C3A 1.374(9) .
C4A H4A 0.9300 .
C3A H3A 0.9300 .
O1S C1S 1.619(9) .
O1S H1OS 0.8202 .
C1S H1SB 0.9600 .
C1S H1SA 0.9600 .
C1S H1SC 0.9600 .
C2S O2S 1.561(10) .
C2S H2SB 1.0894 .
C2S H2SA 1.0896 .
C2S H2SC 1.0896 .
O2S H2OS 0.9913 .
C3S O3S 1.419(13) .
C3S H3S1 0.9600 .
C3S H3S2 0.9600 .
C3S H3S3 0.9600 .
O3S H3OS 0.8200 .
