#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:34:58 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263728 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242126.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_7242126
loop_
_publ_author_name
'Mirzaei, Saber'
'Lindeman, Sergey V.'
'Wang, Denan'
'Mirzaei, M. Saeed'
'Timerghazin, Qadir K.'
_publ_section_title
;
 Conformational switch in the crystal states of a calix[4]arene
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1906
_journal_page_last               1911
_journal_paper_doi               10.1039/D0CE01704C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C56 H80 O8'
_chemical_formula_sum            'C56 H80 O8'
_chemical_formula_weight         881.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-09 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                95.6026(16)
_cell_angle_beta                 92.8626(16)
_cell_angle_gamma                94.0129(16)
_cell_formula_units_Z            2
_cell_length_a                   12.9716(3)
_cell_length_b                   13.0379(3)
_cell_length_c                   14.9706(3)
_cell_measurement_reflns_used    21344
_cell_measurement_temperature    99.8(4)
_cell_measurement_theta_max      70.4960
_cell_measurement_theta_min      4.2680
_cell_volume                     2509.48(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00    1.00    --  -42.46  37.00-150.00   99
  2  ω    -71.00  31.00   1.00    1.00    --  -42.46  57.00 -60.00  102
  3  ω   -117.00 -18.00   1.00    1.00    --  -42.46 -37.00  30.00   99
  4  ω      1.00  83.00   1.00    1.00    --   42.46 -99.00 -60.00   82
  5  ω     28.00 129.00   1.00    4.00    --  100.00 -61.00 -90.00  101
  6  ω     94.00 173.00   1.00    4.00    --  100.00 125.00-150.00   79
  7  ω     17.00 110.00   1.00    4.00    --  100.00 -94.00-180.00   93
  8  ω     17.00 110.00   1.00    4.00    --  100.00 -94.00-120.00   93
  9  ω     72.00 176.00   1.00    4.00    --  100.00  30.00   0.00  104
 10  ω     72.00 176.00   1.00    4.00    --  100.00  30.00  90.00  104
 11  ω     94.00 173.00   1.00    4.00    --  100.00 125.00-180.00   79
 12  ω     27.00 118.00   1.00    4.00    --  100.00-125.00-180.00   91
 13  ω     27.00 118.00   1.00    4.00    --  100.00-125.00  60.00   91
 14  ω     17.00 110.00   1.00    4.00    --  100.00 -94.00 -90.00   93
 15  ω     71.00 172.00   1.00    4.00    --  100.00  61.00 120.00  101
 16  ω     24.00 128.00   1.00    4.00    --  100.00 -30.00 150.00  104
 17  ω   -115.00 -14.00   1.00    1.00    --  -42.46 -57.00 150.00  101
 18  ω    -92.00  -2.00   1.00    1.00    --  -42.46 125.00  30.00   90
 19  ω   -117.00 -18.00   1.00    1.00    --  -42.46 -37.00-150.00   99
 20  ω   -119.00 -10.00   1.00    1.00    --  -42.46 -77.00 -30.00  109
 21  ω     67.00 144.00   1.00    4.00    --  100.00  77.00 -30.00   77
 22  ω     67.00 176.00   1.00    4.00    --  100.00  77.00 -90.00  109
 23  ω     67.00 176.00   1.00    4.00    --  100.00  77.00 150.00  109
 24  ω     71.00 172.00   1.00    4.00    --  100.00  61.00  90.00  101
 25  ω     47.00 178.00   1.00    4.00    --  100.00  15.00 -90.00  131
 26  ω     67.00 176.00   1.00    4.00    --  100.00  77.00-180.00  109
 27  ω     67.00 176.00   1.00    4.00    --  100.00  77.00-134.00  109
 28  ω     67.00 176.00   1.00    4.00    --  100.00  77.00   0.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0709360000
_diffrn_orient_matrix_UB_12      0.0130444000
_diffrn_orient_matrix_UB_13      -0.0831320000
_diffrn_orient_matrix_UB_21      0.0065325000
_diffrn_orient_matrix_UB_22      0.1176524000
_diffrn_orient_matrix_UB_23      0.0259628000
_diffrn_orient_matrix_UB_31      0.0956358000
_diffrn_orient_matrix_UB_32      0.0128199000
_diffrn_orient_matrix_UB_33      -0.0560497000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45942
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        70.613
_diffrn_reflns_theta_max         70.613
_diffrn_reflns_theta_min         3.416
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0504P)²+0.7035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8418
_reflns_number_total             9537
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01704c2.cif
_cod_data_source_block           kad1ix
_cod_depositor_comments
'Adding full bibliography for 7242124--7242127.cif.'
_cod_original_cell_volume        2509.49(9)
_cod_database_code               7242126
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C56 H80 O8'
_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.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C33(H33A,H33B), C34(H34A,H34B), C36(H36A,H36B), C37(H37A,H37B),
  C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B), C44(H44A,H44B), C47(H47A,
 H47B), C48(H48A,H48B), C50(H50A,H50B), C51(H51A,H51B), C54(H54A,H54B),
 C55(H55A,H55B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C15(H15), C22(H22)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C49(H49A,H49B,H49C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C56(H56A,H56B,H56C)
;
_olex2_date_sample_data_collection 2019-01-03
_olex2_date_sample_submission    2019-01-02
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.606
_oxdiff_exptl_absorpt_empirical_full_min 0.868
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.61942(6) 0.74584(6) 0.47552(5) 0.01965(16) Uani 1 1 d . . . . .
O2 O 0.34171(6) 0.64540(6) 0.65792(5) 0.01895(16) Uani 1 1 d . . . . .
O3 O 0.12709(6) 0.63229(6) 0.42690(5) 0.02082(16) Uani 1 1 d . . . . .
O4 O 0.02801(6) 0.36619(7) 0.18683(5) 0.02468(18) Uani 1 1 d . . . . .
O5 O 0.12066(6) 0.01613(6) 0.18579(5) 0.02307(17) Uani 1 1 d . . . . .
O6 O 0.40217(6) 0.10531(6) 0.00323(5) 0.02253(17) Uani 1 1 d . . . . .
O7 O 0.29684(6) 0.44029(6) 0.01296(5) 0.02303(17) Uani 1 1 d . . . . .
O8 O 0.39173(6) 0.71915(6) 0.24468(5) 0.02241(17) Uani 1 1 d . . . . .
C1 C 0.39827(8) 0.55471(8) 0.42790(7) 0.0187(2) Uani 1 1 d . . . . .
H1 H 0.371016 0.504640 0.380734 0.022 Uiso 1 1 calc R . . . .
C2 C 0.48739(8) 0.61584(8) 0.41483(7) 0.0185(2) Uani 1 1 d . . . . .
C3 C 0.52755(8) 0.68715(8) 0.48595(7) 0.0180(2) Uani 1 1 d . . . . .
C4 C 0.48068(8) 0.69917(8) 0.56800(7) 0.0183(2) Uani 1 1 d . . . . .
C5 C 0.39048(8) 0.63714(8) 0.57695(7) 0.0178(2) Uani 1 1 d . . . . .
C6 C 0.34770(8) 0.56444(8) 0.50771(7) 0.0181(2) Uani 1 1 d . . . . .
C7 C 0.25023(8) 0.49722(8) 0.52086(7) 0.0190(2) Uani 1 1 d . . . . .
H7A H 0.269939 0.435549 0.549459 0.023 Uiso 1 1 calc R . . . .
H7B H 0.206717 0.536421 0.562413 0.023 Uiso 1 1 calc R . . . .
C8 C 0.18683(8) 0.36065(8) 0.39547(7) 0.0191(2) Uani 1 1 d . . . . .
H8 H 0.224623 0.313147 0.425603 0.023 Uiso 1 1 calc R . . . .
C9 C 0.18711(8) 0.46227(8) 0.43433(7) 0.0180(2) Uani 1 1 d . . . . .
C10 C 0.12918(8) 0.53029(8) 0.39001(7) 0.0187(2) Uani 1 1 d . . . . .
C11 C 0.07575(8) 0.50015(9) 0.30701(7) 0.0212(2) Uani 1 1 d . . . . .
C12 C 0.08068(8) 0.39808(9) 0.26912(7) 0.0208(2) Uani 1 1 d . . . . .
C13 C 0.13288(8) 0.32624(8) 0.31373(7) 0.0200(2) Uani 1 1 d . . . . .
C14 C 0.12893(9) 0.21374(9) 0.27694(8) 0.0232(2) Uani 1 1 d . . . . .
H14A H 0.057562 0.192348 0.252338 0.028 Uiso 1 1 calc R . . . .
H14B H 0.143327 0.172311 0.327526 0.028 Uiso 1 1 calc R . . . .
C15 C 0.28120(8) 0.25689(8) 0.18239(7) 0.0200(2) Uani 1 1 d . . . . .
H15 H 0.289613 0.323654 0.214666 0.024 Uiso 1 1 calc R . . . .
C16 C 0.20302(8) 0.18694(8) 0.20440(7) 0.0197(2) Uani 1 1 d . . . . .
C17 C 0.19433(9) 0.08775(8) 0.15893(7) 0.0208(2) Uani 1 1 d . . . . .
C18 C 0.25997(9) 0.05850(9) 0.09133(8) 0.0221(2) Uani 1 1 d . . . . .
C19 C 0.33494(9) 0.13291(9) 0.06939(7) 0.0205(2) Uani 1 1 d . . . . .
C20 C 0.34755(8) 0.23228(8) 0.11461(7) 0.0194(2) Uani 1 1 d . . . . .
C21 C 0.43456(9) 0.30785(9) 0.09221(8) 0.0218(2) Uani 1 1 d . . . . .
H21A H 0.501132 0.285342 0.115630 0.026 Uiso 1 1 calc R . . . .
H21B H 0.436661 0.305407 0.026025 0.026 Uiso 1 1 calc R . . . .
C22 C 0.48231(8) 0.46030(8) 0.20769(7) 0.0184(2) Uani 1 1 d . . . . .
H22 H 0.529489 0.418954 0.235465 0.022 Uiso 1 1 calc R . . . .
C23 C 0.42450(8) 0.41824(8) 0.13011(7) 0.0188(2) Uani 1 1 d . . . . .
C24 C 0.35664(8) 0.48048(9) 0.08976(7) 0.0194(2) Uani 1 1 d . . . . .
C25 C 0.34397(8) 0.58188(9) 0.12610(7) 0.0204(2) Uani 1 1 d . . . . .
C26 C 0.40164(8) 0.61961(8) 0.20564(7) 0.0189(2) Uani 1 1 d . . . . .
C27 C 0.47335(8) 0.56076(8) 0.24590(7) 0.0181(2) Uani 1 1 d . . . . .
C28 C 0.54159(8) 0.60501(9) 0.32738(7) 0.0202(2) Uani 1 1 d . . . . .
H28A H 0.572002 0.673988 0.316043 0.024 Uiso 1 1 calc R . . . .
H28B H 0.599309 0.560123 0.334550 0.024 Uiso 1 1 calc R . . . .
C29 C 0.60313(9) 0.84640(8) 0.44828(8) 0.0223(2) Uani 1 1 d . . . . .
H29A H 0.561777 0.884692 0.492321 0.027 Uiso 1 1 calc R . . . .
H29B H 0.564906 0.839647 0.388837 0.027 Uiso 1 1 calc R . . . .
C30 C 0.70710(10) 0.90372(9) 0.44321(9) 0.0293(3) Uani 1 1 d . . . . .
H30A H 0.748158 0.864208 0.399739 0.035 Uiso 1 1 calc R . . . .
H30B H 0.744829 0.909503 0.502838 0.035 Uiso 1 1 calc R . . . .
C31 C 0.69629(11) 1.01148(10) 0.41426(9) 0.0343(3) Uani 1 1 d . . . . .
H31A H 0.660531 1.005870 0.354556 0.052 Uiso 1 1 calc GR . . . .
H31B H 0.765143 1.046914 0.412080 0.052 Uiso 1 1 calc GR . . . .
H31C H 0.656227 1.050961 0.457522 0.052 Uiso 1 1 calc GR . . . .
C32 C 0.52681(9) 0.77545(9) 0.64421(7) 0.0228(2) Uani 1 1 d . . . . .
H32A H 0.500392 0.843220 0.638354 0.034 Uiso 1 1 calc GR . . . .
H32B H 0.602369 0.781073 0.642139 0.034 Uiso 1 1 calc GR . . . .
H32C H 0.507639 0.751599 0.701636 0.034 Uiso 1 1 calc GR . . . .
C33 C 0.26785(9) 0.72296(9) 0.66117(8) 0.0229(2) Uani 1 1 d . . . . .
H33A H 0.228935 0.720398 0.602300 0.027 Uiso 1 1 calc R . . . .
H33B H 0.304204 0.792504 0.674643 0.027 Uiso 1 1 calc R . . . .
C34 C 0.19430(9) 0.70250(10) 0.73357(8) 0.0266(2) Uani 1 1 d . . . . .
H34A H 0.162731 0.630799 0.721620 0.032 Uiso 1 1 calc R . . . .
H34B H 0.137917 0.749668 0.730586 0.032 Uiso 1 1 calc R . . . .
C35 C 0.24591(11) 0.71697(10) 0.82763(8) 0.0320(3) Uani 1 1 d . . . . .
H35A H 0.302896 0.671676 0.830841 0.048 Uiso 1 1 calc GR . . . .
H35B H 0.195129 0.699454 0.871106 0.048 Uiso 1 1 calc GR . . . .
H35C H 0.273043 0.789104 0.841698 0.048 Uiso 1 1 calc GR . . . .
C36 C 0.04244(9) 0.64964(9) 0.48396(8) 0.0251(2) Uani 1 1 d . . . . .
H36A H 0.054309 0.618406 0.540925 0.030 Uiso 1 1 calc R . . . .
H36B H -0.023127 0.617373 0.453678 0.030 Uiso 1 1 calc R . . . .
C37 C 0.03577(10) 0.76526(9) 0.50308(9) 0.0301(3) Uani 1 1 d . . . . .
H37A H 0.104721 0.797185 0.525972 0.036 Uiso 1 1 calc R . . . .
H37B H -0.012945 0.778144 0.551063 0.036 Uiso 1 1 calc R . . . .
C38 C 0.00030(12) 0.81773(11) 0.42155(11) 0.0441(4) Uani 1 1 d . . . . .
H38A H 0.049080 0.807083 0.374189 0.066 Uiso 1 1 calc GR . . . .
H38B H -0.002271 0.891947 0.438762 0.066 Uiso 1 1 calc GR . . . .
H38C H -0.068737 0.787930 0.399261 0.066 Uiso 1 1 calc GR . . . .
C39 C 0.01390(10) 0.57525(10) 0.26096(8) 0.0289(3) Uani 1 1 d . . . . .
H39A H 0.061059 0.627960 0.238954 0.043 Uiso 1 1 calc GR . . . .
H39B H -0.031296 0.608511 0.303719 0.043 Uiso 1 1 calc GR . . . .
H39C H -0.028334 0.538207 0.210211 0.043 Uiso 1 1 calc GR . . . .
C40 C 0.08230(9) 0.39839(9) 0.11093(7) 0.0249(2) Uani 1 1 d . . . . .
H40A H 0.147336 0.363348 0.105683 0.030 Uiso 1 1 calc R . . . .
H40B H 0.099854 0.473965 0.119113 0.030 Uiso 1 1 calc R . . . .
C41 C 0.01229(9) 0.36981(9) 0.02719(8) 0.0235(2) Uani 1 1 d . . . . .
H41A H 0.045999 0.396334 -0.024731 0.028 Uiso 1 1 calc R . . . .
H41B H -0.053162 0.403725 0.034324 0.028 Uiso 1 1 calc R . . . .
C42 C -0.01232(11) 0.25391(9) 0.00757(9) 0.0312(3) Uani 1 1 d . . . . .
H42A H -0.052956 0.239211 -0.049785 0.047 Uiso 1 1 calc GR . . . .
H42B H -0.052207 0.228305 0.055794 0.047 Uiso 1 1 calc GR . . . .
H42C H 0.052323 0.219438 0.004059 0.047 Uiso 1 1 calc GR . . . .
C43 C 0.02893(9) 0.00010(9) 0.12690(8) 0.0258(2) Uani 1 1 d . . . . .
H43A H 0.045290 -0.034248 0.067922 0.031 Uiso 1 1 calc R . . . .
H43B H 0.001445 0.067330 0.117157 0.031 Uiso 1 1 calc R . . . .
C44 C -0.05069(10) -0.06679(10) 0.16953(9) 0.0313(3) Uani 1 1 d . . . . .
H44A H -0.018145 -0.128486 0.187917 0.038 Uiso 1 1 calc R . . . .
H44B H -0.107474 -0.090913 0.124084 0.038 Uiso 1 1 calc R . . . .
C45 C -0.09607(12) -0.01199(12) 0.25069(11) 0.0423(3) Uani 1 1 d . . . . .
H45A H -0.129258 0.048775 0.232999 0.063 Uiso 1 1 calc GR . . . .
H45B H -0.040765 0.009849 0.297040 0.063 Uiso 1 1 calc GR . . . .
H45C H -0.147553 -0.059131 0.274533 0.063 Uiso 1 1 calc GR . . . .
C46 C 0.25459(10) -0.05058(9) 0.04585(9) 0.0296(3) Uani 1 1 d . . . . .
H46A H 0.210183 -0.055348 -0.009538 0.044 Uiso 1 1 calc GR . . . .
H46B H 0.225807 -0.098491 0.086313 0.044 Uiso 1 1 calc GR . . . .
H46C H 0.324306 -0.068660 0.031266 0.044 Uiso 1 1 calc GR . . . .
C47 C 0.36498(10) 0.12622(10) -0.08440(8) 0.0293(3) Uani 1 1 d . . . . .
H47A H 0.356747 0.201078 -0.084992 0.035 Uiso 1 1 calc R . . . .
H47B H 0.296652 0.088370 -0.100177 0.035 Uiso 1 1 calc R . . . .
C48 C 0.44143(11) 0.09239(10) -0.15194(8) 0.0310(3) Uani 1 1 d . . . . .
H48A H 0.511138 0.124460 -0.131553 0.037 Uiso 1 1 calc R . . . .
H48B H 0.422196 0.117491 -0.210370 0.037 Uiso 1 1 calc R . . . .
C49 C 0.44556(12) -0.02372(11) -0.16497(9) 0.0357(3) Uani 1 1 d . . . . .
H49A H 0.498755 -0.041421 -0.206886 0.054 Uiso 1 1 calc GR . . . .
H49B H 0.378110 -0.055641 -0.189469 0.054 Uiso 1 1 calc GR . . . .
H49C H 0.462484 -0.049324 -0.107012 0.054 Uiso 1 1 calc GR . . . .
C50 C 0.34230(9) 0.46375(10) -0.06945(7) 0.0242(2) Uani 1 1 d . . . . .
H50A H 0.400355 0.419938 -0.081597 0.029 Uiso 1 1 calc R . . . .
H50B H 0.369495 0.537075 -0.064249 0.029 Uiso 1 1 calc R . . . .
C51 C 0.25923(9) 0.44309(10) -0.14543(8) 0.0261(2) Uani 1 1 d . . . . .
H51A H 0.286194 0.469873 -0.200045 0.031 Uiso 1 1 calc R . . . .
H51B H 0.198692 0.481648 -0.129007 0.031 Uiso 1 1 calc R . . . .
C52 C 0.22383(11) 0.32925(10) -0.16711(9) 0.0350(3) Uani 1 1 d . . . . .
H52A H 0.166968 0.321792 -0.213454 0.052 Uiso 1 1 calc GR . . . .
H52B H 0.199991 0.301175 -0.112712 0.052 Uiso 1 1 calc GR . . . .
H52C H 0.281722 0.291454 -0.189147 0.052 Uiso 1 1 calc GR . . . .
C53 C 0.27125(10) 0.64876(10) 0.08078(8) 0.0276(3) Uani 1 1 d . . . . .
H53A H 0.261177 0.624259 0.016726 0.041 Uiso 1 1 calc GR . . . .
H53B H 0.300892 0.720511 0.087604 0.041 Uiso 1 1 calc GR . . . .
H53C H 0.204449 0.644953 0.108566 0.041 Uiso 1 1 calc GR . . . .
C54 C 0.29686(9) 0.73144(9) 0.29032(9) 0.0278(3) Uani 1 1 d . . . . .
H54A H 0.276868 0.667595 0.318031 0.033 Uiso 1 1 calc R . . . .
H54B H 0.240412 0.743490 0.246465 0.033 Uiso 1 1 calc R . . . .
C55 C 0.31223(10) 0.82095(10) 0.36142(9) 0.0299(3) Uani 1 1 d . . . . .
H55A H 0.368014 0.807382 0.405333 0.036 Uiso 1 1 calc R . . . .
H55B H 0.247875 0.826558 0.393852 0.036 Uiso 1 1 calc R . . . .
C56 C 0.34013(13) 0.92336(10) 0.32456(10) 0.0401(3) Uani 1 1 d . . . . .
H56A H 0.284928 0.937858 0.281518 0.060 Uiso 1 1 calc GR . . . .
H56B H 0.405224 0.919422 0.294310 0.060 Uiso 1 1 calc GR . . . .
H56C H 0.348219 0.978784 0.374118 0.060 Uiso 1 1 calc GR . . . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 8 0 0.0533
-7 1 6 0.1014
7 -5 1 0.0717
-6 6 1 0.0780
5 -2 -8 0.0866
4 -6 6 0.1008
0 -8 0 0.0393
-5 2 8 0.1176
-8 3 0 0.1105
6 -1 7 0.1319
-4 3 -8 0.1711
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 C29 113.23(8) . . ?
C5 O2 C33 112.42(8) . . ?
C10 O3 C36 113.92(8) . . ?
C12 O4 C40 113.23(8) . . ?
C17 O5 C43 113.49(8) . . ?
C19 O6 C47 112.61(8) . . ?
C24 O7 C50 113.37(8) . . ?
C26 O8 C54 114.19(8) . . ?
C2 C1 H1 118.9 . . ?
C2 C1 C6 122.20(10) . . ?
C6 C1 H1 118.9 . . ?
C1 C2 C3 117.89(10) . . ?
C1 C2 C28 121.78(9) . . ?
C3 C2 C28 120.32(10) . . ?
O1 C3 C2 118.70(9) . . ?
O1 C3 C4 118.97(9) . . ?
C2 C3 C4 122.29(10) . . ?
C3 C4 C32 121.14(10) . . ?
C5 C4 C3 117.44(9) . . ?
C5 C4 C32 121.41(10) . . ?
O2 C5 C4 119.53(9) . . ?
O2 C5 C6 118.20(9) . . ?
C4 C5 C6 122.26(10) . . ?
C1 C6 C5 117.91(10) . . ?
C1 C6 C7 121.56(9) . . ?
C5 C6 C7 120.53(9) . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C7 C6 113.43(9) . . ?
C9 C7 H7A 108.9 . . ?
C9 C7 H7B 108.9 . . ?
C9 C8 H8 118.9 . . ?
C9 C8 C13 122.27(10) . . ?
C13 C8 H8 118.9 . . ?
C8 C9 C7 120.44(10) . . ?
C8 C9 C10 117.98(10) . . ?
C10 C9 C7 121.57(10) . . ?
O3 C10 C9 119.70(9) . . ?
O3 C10 C11 118.39(10) . . ?
C9 C10 C11 121.86(10) . . ?
C10 C11 C12 118.02(10) . . ?
C10 C11 C39 120.60(10) . . ?
C12 C11 C39 121.38(10) . . ?
O4 C12 C11 119.11(10) . . ?
O4 C12 C13 119.05(10) . . ?
C13 C12 C11 121.77(10) . . ?
C8 C13 C14 120.52(10) . . ?
C12 C13 C8 117.94(10) . . ?
C12 C13 C14 121.51(10) . . ?
C13 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
C13 C14 C16 116.07(9) . . ?
H14A C14 H14B 107.4 . . ?
C16 C14 H14A 108.3 . . ?
C16 C14 H14B 108.3 . . ?
C16 C15 H15 118.9 . . ?
C16 C15 C20 122.12(10) . . ?
C20 C15 H15 118.9 . . ?
C15 C16 C14 122.53(10) . . ?
C15 C16 C17 118.27(10) . . ?
C17 C16 C14 119.19(10) . . ?
O5 C17 C16 117.84(10) . . ?
O5 C17 C18 120.20(10) . . ?
C16 C17 C18 121.90(10) . . ?
C17 C18 C19 117.60(10) . . ?
C17 C18 C46 121.88(10) . . ?
C19 C18 C46 120.46(10) . . ?
O6 C19 C18 118.72(10) . . ?
O6 C19 C20 119.01(10) . . ?
C20 C19 C18 122.21(10) . . ?
C15 C20 C19 117.83(10) . . ?
C15 C20 C21 122.04(9) . . ?
C19 C20 C21 120.07(10) . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C21 C20 114.03(9) . . ?
C23 C21 H21A 108.7 . . ?
C23 C21 H21B 108.7 . . ?
C23 C22 H22 118.8 . . ?
C27 C22 H22 118.8 . . ?
C27 C22 C23 122.32(10) . . ?
C22 C23 C21 120.61(10) . . ?
C24 C23 C21 121.40(10) . . ?
C24 C23 C22 117.99(10) . . ?
O7 C24 C23 119.37(10) . . ?
O7 C24 C25 118.69(10) . . ?
C23 C24 C25 121.91(10) . . ?
C24 C25 C53 121.21(10) . . ?
C26 C25 C24 117.92(10) . . ?
C26 C25 C53 120.87(10) . . ?
O8 C26 C25 120.31(10) . . ?
O8 C26 C27 118.01(9) . . ?
C27 C26 C25 121.63(10) . . ?
C22 C27 C26 118.14(10) . . ?
C22 C27 C28 120.47(10) . . ?
C26 C27 C28 121.38(10) . . ?
C2 C28 H28A 108.5 . . ?
C2 C28 H28B 108.5 . . ?
C27 C28 C2 115.03(9) . . ?
C27 C28 H28A 108.5 . . ?
C27 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
O1 C29 H29A 110.0 . . ?
O1 C29 H29B 110.0 . . ?
O1 C29 C30 108.31(9) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C29 C30 C31 111.47(11) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C4 C32 H32A 109.5 . . ?
C4 C32 H32B 109.5 . . ?
C4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 H33A 110.0 . . ?
O2 C33 H33B 110.0 . . ?
O2 C33 C34 108.65(9) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C33 C34 C35 113.39(10) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 H36A 110.0 . . ?
O3 C36 H36B 110.0 . . ?
O3 C36 C37 108.27(9) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
C36 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
C36 C37 C38 113.92(11) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C11 C39 H39A 109.5 . . ?
C11 C39 H39B 109.5 . . ?
C11 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 C40 H40A 110.1 . . ?
O4 C40 H40B 110.1 . . ?
O4 C40 C41 108.01(9) . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 H40A 110.1 . . ?
C41 C40 H40B 110.1 . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C40 C41 C42 112.75(10) . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O5 C43 H43A 110.0 . . ?
O5 C43 H43B 110.0 . . ?
O5 C43 C44 108.58(10) . . ?
H43A C43 H43B 108.4 . . ?
C44 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
C43 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C43 C44 C45 113.60(11) . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C18 C46 H46A 109.5 . . ?
C18 C46 H46B 109.5 . . ?
C18 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O6 C47 H47A 109.9 . . ?
O6 C47 H47B 109.9 . . ?
O6 C47 C48 109.04(10) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 109.9 . . ?
C48 C47 H47B 109.9 . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C47 C48 C49 112.68(11) . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O7 C50 H50A 110.0 . . ?
O7 C50 H50B 110.0 . . ?
O7 C50 C51 108.31(9) . . ?
H50A C50 H50B 108.4 . . ?
C51 C50 H50A 110.0 . . ?
C51 C50 H50B 110.0 . . ?
C50 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
C50 C51 C52 113.64(10) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C25 C53 H53A 109.5 . . ?
C25 C53 H53B 109.5 . . ?
C25 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 H54A 109.7 . . ?
O8 C54 H54B 109.7 . . ?
O8 C54 C55 109.73(10) . . ?
H54A C54 H54B 108.2 . . ?
C55 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
C54 C55 H55A 108.9 . . ?
C54 C55 H55B 108.9 . . ?
C54 C55 C56 113.44(11) . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.3944(13) . ?
O1 C29 1.4368(13) . ?
O2 C5 1.3934(13) . ?
O2 C33 1.4399(13) . ?
O3 C10 1.3920(13) . ?
O3 C36 1.4413(13) . ?
O4 C12 1.3905(13) . ?
O4 C40 1.4474(14) . ?
O5 C17 1.3905(14) . ?
O5 C43 1.4356(14) . ?
O6 C19 1.3899(13) . ?
O6 C47 1.4329(14) . ?
O7 C24 1.3909(13) . ?
O7 C50 1.4436(13) . ?
O8 C26 1.3874(13) . ?
O8 C54 1.4482(14) . ?
C1 H1 0.9500 . ?
C1 C2 1.3907(16) . ?
C1 C6 1.3909(15) . ?
C2 C3 1.3974(15) . ?
C2 C28 1.5159(15) . ?
C3 C4 1.3977(15) . ?
C4 C5 1.3948(15) . ?
C4 C32 1.5085(14) . ?
C5 C6 1.3992(15) . ?
C6 C7 1.5196(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C9 1.5109(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.3937(15) . ?
C8 C13 1.3970(15) . ?
C9 C10 1.3963(15) . ?
C10 C11 1.3996(15) . ?
C11 C12 1.4018(16) . ?
C11 C39 1.5048(16) . ?
C12 C13 1.3955(16) . ?
C13 C14 1.5121(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C16 1.5172(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.3897(16) . ?
C15 C20 1.3912(16) . ?
C16 C17 1.3959(15) . ?
C17 C18 1.3968(16) . ?
C18 C19 1.3989(16) . ?
C18 C46 1.5112(15) . ?
C19 C20 1.3969(15) . ?
C20 C21 1.5178(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C23 1.5115(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.3940(15) . ?
C22 C27 1.3921(15) . ?
C23 C24 1.3932(16) . ?
C24 C25 1.4035(16) . ?
C25 C26 1.4016(15) . ?
C25 C53 1.5091(15) . ?
C26 C27 1.3970(15) . ?
C27 C28 1.5124(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.5045(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.5238(17) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.5101(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.5177(17) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.5160(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.523(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.5110(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.5193(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.5110(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.5146(19) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.5082(17) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.5123(18) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.5181(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.5215(18) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.4962(17) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.5213(19) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C40 H40A O7 0.99 2.64 3.2475(14) 119.9 . yes
C54 H54A O3 0.99 2.64 3.3569(15) 129.2 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C4 C5 -178.23(9) . . . . ?
O1 C3 C4 C32 1.04(15) . . . . ?
O1 C29 C30 C31 179.79(10) . . . . ?
O2 C5 C6 C1 -178.36(9) . . . . ?
O2 C5 C6 C7 0.44(14) . . . . ?
O2 C33 C34 C35 66.15(13) . . . . ?
O3 C10 C11 C12 178.22(9) . . . . ?
O3 C10 C11 C39 -2.58(15) . . . . ?
O3 C36 C37 C38 69.11(14) . . . . ?
O4 C12 C13 C8 178.81(9) . . . . ?
O4 C12 C13 C14 -3.12(15) . . . . ?
O4 C40 C41 C42 -63.25(13) . . . . ?
O5 C17 C18 C19 -177.78(9) . . . . ?
O5 C17 C18 C46 -0.60(16) . . . . ?
O5 C43 C44 C45 71.04(14) . . . . ?
O6 C19 C20 C15 -178.10(9) . . . . ?
O6 C19 C20 C21 -0.85(15) . . . . ?
O6 C47 C48 C49 68.35(14) . . . . ?
O7 C24 C25 C26 177.34(9) . . . . ?
O7 C24 C25 C53 -3.13(16) . . . . ?
O7 C50 C51 C52 -67.94(13) . . . . ?
O8 C26 C27 C22 179.02(9) . . . . ?
O8 C26 C27 C28 -2.46(15) . . . . ?
O8 C54 C55 C56 61.09(14) . . . . ?
C1 C2 C3 O1 177.16(9) . . . . ?
C1 C2 C3 C4 -0.70(16) . . . . ?
C1 C2 C28 C27 24.73(15) . . . . ?
C1 C6 C7 C9 -28.48(14) . . . . ?
C2 C1 C6 C5 -1.36(16) . . . . ?
C2 C1 C6 C7 179.86(9) . . . . ?
C2 C3 C4 C5 -0.37(15) . . . . ?
C2 C3 C4 C32 178.90(10) . . . . ?
C3 O1 C29 C30 177.58(9) . . . . ?
C3 C2 C28 C27 -156.55(10) . . . . ?
C3 C4 C5 O2 179.17(9) . . . . ?
C3 C4 C5 C6 0.62(15) . . . . ?
C4 C5 C6 C1 0.21(15) . . . . ?
C4 C5 C6 C7 179.01(9) . . . . ?
C5 O2 C33 C34 160.71(9) . . . . ?
C5 C6 C7 C9 152.77(10) . . . . ?
C6 C1 C2 C3 1.60(16) . . . . ?
C6 C1 C2 C28 -179.66(10) . . . . ?
C6 C7 C9 C8 105.45(11) . . . . ?
C6 C7 C9 C10 -73.34(13) . . . . ?
C7 C9 C10 O3 -1.49(15) . . . . ?
C7 C9 C10 C11 175.94(10) . . . . ?
C8 C9 C10 O3 179.69(9) . . . . ?
C8 C9 C10 C11 -2.88(16) . . . . ?
C8 C13 C14 C16 -99.98(12) . . . . ?
C9 C8 C13 C12 2.08(16) . . . . ?
C9 C8 C13 C14 -176.01(10) . . . . ?
C9 C10 C11 C12 0.75(16) . . . . ?
C9 C10 C11 C39 179.95(10) . . . . ?
C10 O3 C36 C37 -168.07(9) . . . . ?
C10 C11 C12 O4 179.82(9) . . . . ?
C10 C11 C12 C13 2.95(16) . . . . ?
C11 C12 C13 C8 -4.32(16) . . . . ?
C11 C12 C13 C14 173.75(10) . . . . ?
C12 O4 C40 C41 -173.71(9) . . . . ?
C12 C13 C14 C16 81.99(13) . . . . ?
C13 C8 C9 C7 -177.40(10) . . . . ?
C13 C8 C9 C10 1.43(16) . . . . ?
C13 C14 C16 C15 9.83(16) . . . . ?
C13 C14 C16 C17 -171.53(10) . . . . ?
C14 C16 C17 O5 -3.15(15) . . . . ?
C14 C16 C17 C18 179.78(10) . . . . ?
C15 C16 C17 O5 175.54(9) . . . . ?
C15 C16 C17 C18 -1.53(16) . . . . ?
C15 C20 C21 C23 -16.08(15) . . . . ?
C16 C15 C20 C19 -1.28(16) . . . . ?
C16 C15 C20 C21 -178.47(10) . . . . ?
C16 C17 C18 C19 -0.78(16) . . . . ?
C16 C17 C18 C46 176.40(11) . . . . ?
C17 O5 C43 C44 -172.04(9) . . . . ?
C17 C18 C19 O6 179.10(9) . . . . ?
C17 C18 C19 C20 2.17(16) . . . . ?
C18 C19 C20 C15 -1.18(16) . . . . ?
C18 C19 C20 C21 176.07(10) . . . . ?
C19 O6 C47 C48 -179.04(9) . . . . ?
C19 C20 C21 C23 166.79(10) . . . . ?
C20 C15 C16 C14 -178.76(10) . . . . ?
C20 C15 C16 C17 2.60(16) . . . . ?
C20 C21 C23 C22 100.98(12) . . . . ?
C20 C21 C23 C24 -78.13(13) . . . . ?
C21 C23 C24 O7 0.00(15) . . . . ?
C21 C23 C24 C25 177.73(10) . . . . ?
C22 C23 C24 O7 -179.14(9) . . . . ?
C22 C23 C24 C25 -1.40(16) . . . . ?
C22 C27 C28 C2 -106.97(11) . . . . ?
C23 C22 C27 C26 1.68(16) . . . . ?
C23 C22 C27 C28 -176.85(10) . . . . ?
C23 C24 C25 C26 -0.41(16) . . . . ?
C23 C24 C25 C53 179.12(10) . . . . ?
C24 O7 C50 C51 -164.49(9) . . . . ?
C24 C25 C26 O8 -179.70(9) . . . . ?
C24 C25 C26 C27 2.97(16) . . . . ?
C25 C26 C27 C22 -3.59(16) . . . . ?
C25 C26 C27 C28 174.93(10) . . . . ?
C26 O8 C54 C55 155.03(10) . . . . ?
C26 C27 C28 C2 74.55(13) . . . . ?
C27 C22 C23 C21 -178.38(10) . . . . ?
C27 C22 C23 C24 0.76(16) . . . . ?
C28 C2 C3 O1 -1.60(15) . . . . ?
C28 C2 C3 C4 -179.46(10) . . . . ?
C29 O1 C3 C2 96.49(11) . . . . ?
C29 O1 C3 C4 -85.57(11) . . . . ?
C32 C4 C5 O2 -0.09(15) . . . . ?
C32 C4 C5 C6 -178.64(10) . . . . ?
C33 O2 C5 C4 88.60(11) . . . . ?
C33 O2 C5 C6 -92.79(11) . . . . ?
C36 O3 C10 C9 -92.54(12) . . . . ?
C36 O3 C10 C11 89.93(12) . . . . ?
C39 C11 C12 O4 0.63(16) . . . . ?
C39 C11 C12 C13 -176.24(10) . . . . ?
C40 O4 C12 C11 79.55(13) . . . . ?
C40 O4 C12 C13 -103.49(12) . . . . ?
C43 O5 C17 C16 102.49(11) . . . . ?
C43 O5 C17 C18 -80.39(13) . . . . ?
C46 C18 C19 O6 1.88(16) . . . . ?
C46 C18 C19 C20 -175.05(11) . . . . ?
C47 O6 C19 C18 92.09(12) . . . . ?
C47 O6 C19 C20 -90.89(12) . . . . ?
C50 O7 C24 C23 -95.28(12) . . . . ?
C50 O7 C24 C25 86.91(12) . . . . ?
C53 C25 C26 O8 0.77(16) . . . . ?
C53 C25 C26 C27 -176.56(10) . . . . ?
C54 O8 C26 C25 74.86(13) . . . . ?
C54 O8 C26 C27 -107.72(11) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.1052 8.0003 0.1723 0.0975 0.9450 0.0828
-6.9181 0.9286 5.9767 0.0060 0.2192 -0.9847
6.9810 -4.8992 0.8513 -0.6299 -0.5087 0.5571
-6.0035 5.9215 1.1416 0.4082 0.6871 -0.5622
4.9530 -1.9647 -7.9655 0.2852 -0.4056 0.8950
4.0384 -5.9196 5.7808 -0.8443 -0.5200 -0.0137
0.1052 -8.0003 -0.1723 -0.0975 -0.9450 -0.0828
-4.9530 1.9647 7.9655 -0.2852 0.4056 -0.8950
-7.9409 2.8895 0.0974 0.5929 0.2906 -0.7279
5.9495 -0.8876 6.8681 -1.0046 0.1128 0.1727
-4.0000 3.0000 -8.0000 0.9879 0.1191 0.1043
