#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:34:58 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263728 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242127.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_7242127
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             2019-01-07
_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                104.714(2)
_cell_angle_beta                 96.728(2)
_cell_angle_gamma                99.499(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6612(4)
_cell_length_b                   14.1198(3)
_cell_length_c                   15.7544(4)
_cell_measurement_reflns_used    17924
_cell_measurement_temperature    250.00(14)
_cell_measurement_theta_max      70.4950
_cell_measurement_theta_min      4.3370
_cell_volume                     2649.14(13)
_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      250.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  31.00   1.00    4.00    --  -42.46  57.00-150.00  102
  2  ω   -115.00 -14.00   1.00    4.00    --  -42.46 -57.00  60.00  101
  3  ω    -30.00  71.00   1.00    4.00    --   42.46 -57.00 -60.00  101
  4  ω     18.00 117.00   1.00    4.00    --   42.46  37.00-180.00   99
  5  ω      1.00  83.00   1.00    4.00    --   42.46 -99.00 -90.00   82
  6  ω     17.00 110.00   1.00   16.00    --  100.00 -94.00-180.00   93
  7  ω     17.00 110.00   1.00   16.00    --  100.00 -94.00   0.00   93
  8  ω     27.00 126.00   1.00   16.00    --  100.00 -45.00 -30.00   99
  9  ω     28.00 129.00   1.00   16.00    --  100.00 -61.00-150.00  101
 10  ω     18.00 153.00   1.00   16.00    --  100.00 -15.00-180.00  135
 11  ω     27.00 118.00   1.00   16.00    --  100.00-125.00 120.00   91
 12  ω     72.00 176.00   1.00   16.00    --  100.00  30.00-150.00  104
 13  ω     72.00 176.00   1.00   16.00    --  100.00  30.00-180.00  104
 14  ω     17.00 110.00   1.00   16.00    --  100.00 -94.00 120.00   93
 15  ω     94.00 173.00   1.00   16.00    --  100.00 125.00-120.00   79
 16  ω     27.00 118.00   1.00   16.00    --  100.00-125.00 -30.00   91
 17  ω     27.00 126.00   1.00   16.00    --  100.00 -45.00  90.00   99
 18  ω   -119.00 -10.00   1.00    4.00    --  -42.46 -77.00-120.00  109
 19  ω   -119.00 -10.00   1.00    4.00    --  -42.46 -77.00 150.00  109
 20  ω   -115.00 -14.00   1.00    4.00    --  -42.46 -57.00 -60.00  101
 21  ω   -119.00 -10.00   1.00    4.00    --  -42.46 -77.00  30.00  109
 22  ω     23.00  98.00   1.00    4.00    --   42.46-125.00  90.00   75
 23  ω     71.00 172.00   1.00   16.00    --  100.00  61.00  30.00  101
 24  ω     67.00 115.00   1.00   16.00    --  100.00  77.00 120.00   48
 25  ω     74.00 173.00   1.00   16.00    --  100.00  45.00 -30.00   99
 26  ω     71.00 172.00   1.00   16.00    --  100.00  61.00-150.00  101
 27  ω     71.00 172.00   1.00   16.00    --  100.00  61.00   0.00  101
 28  ω     71.00 172.00   1.00   16.00    --  100.00  61.00  90.00  101
 29  ω     74.00 173.00   1.00   16.00    --  100.00  45.00 -90.00   99
;
_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      -0.0205813000
_diffrn_orient_matrix_UB_12      -0.1128979000
_diffrn_orient_matrix_UB_13      -0.0084912000
_diffrn_orient_matrix_UB_21      -0.1069777000
_diffrn_orient_matrix_UB_22      0.0069559000
_diffrn_orient_matrix_UB_23      0.0365325000
_diffrn_orient_matrix_UB_31      -0.0615396000
_diffrn_orient_matrix_UB_32      -0.0218321000
_diffrn_orient_matrix_UB_33      -0.0954315000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48412
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        70.596
_diffrn_reflns_theta_max         70.596
_diffrn_reflns_theta_min         3.590
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.257
_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    1.105
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.398
_exptl_crystal_size_min          0.177
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         10031
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1570P)²+0.2860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2460
_refine_ls_wR_factor_ref         0.2636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7913
_reflns_number_total             10031
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01704c2.cif
_cod_data_source_block           kad1j
_cod_depositor_comments
'Adding full bibliography for 7242124--7242127.cif.'
_cod_original_cell_volume        2649.12(12)
_cod_database_code               7242127
_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 99.97
_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, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54-C55 = C55-C56 = C54A-C55A = C55A-C56A
 1.54 with sigma of 0.02
 C54-C56 = C54A-C56A
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C51) = Uanis(C51A)
Uanis(C52) = Uanis(C52A)
Uanis(C37) = Uanis(C37A)
Uanis(C38) = Uanis(C38A)
Uanis(C40) = Uanis(C40A)
Uanis(C41) = Uanis(C41A)
Uanis(C42) = Uanis(C42A)
Uanis(C34) = Uanis(C34A)
Uanis(C35) = Uanis(C35A)
Uanis(C54) = Uanis(C54A)
Uanis(C55) = Uanis(C55A)
4. Others
 Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=1-FVAR(1)
 Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=FVAR(1)
 Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38D)=
 Sof(H38E)=Sof(H38F)=1-FVAR(2)
 Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=FVAR(2)
 Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=
 Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(3)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=FVAR(3)
 Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35D)=
 Sof(H35E)=Sof(H35F)=1-FVAR(4)
 Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=FVAR(4)
 Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C56A)=
 Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(5)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=
 Sof(H56B)=Sof(H56C)=FVAR(5)
5.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), C33(H33C,H33D), C34(H34A,H34B), C34A(H34C,
 H34D), C36(H36A,H36B), C36(H36C,H36D), C37(H37A,H37B), C37A(H37C,H37D),
 C40(H40A,H40B), C40A(H40C,H40D), C41(H41A,H41B), C41A(H41C,H41D), C43(H43A,
 H43B), C44(H44A,H44B), C47(H47A,H47B), C48(H48A,H48B), C50(H50A,H50B),
 C50(H50C,H50D), C51(H51A,H51B), C51A(H51C,H51D), C54(H54A,H54B), C54A(H54C,
 H54D), C55(H55A,H55B), C55A(H55C,H55D)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C15(H15), C22(H22)
5.c Idealised Me refined with riding coordinates:
 C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F), C38(H38A,H38B,H38C), C38A(H38D,
 H38E,H38F), C56(H56A,H56B,H56C), C56A(H56D,H56E,H56F)
5.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C39(H39A,H39B,H39C), C42(H42A,H42B,
 H42C), C42A(H42D,H42E,H42F), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C),
 C49(H49A,H49B,H49C), C52(H52A,H52B,H52C), C52A(H52D,H52E,H52F), C53(H53A,H53B,
 H53C)
;
_olex2_date_sample_data_collection 2019-01-11
_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 1.205
_oxdiff_exptl_absorpt_empirical_full_min 0.832
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 0.90496(15) 0.61092(14) 0.85728(13) 0.1138(6) Uani 1 1 d . . . . .
O2 O 0.75205(16) 0.90466(14) 0.92815(11) 0.1122(5) Uani 1 1 d . . . . .
O3 O 0.84084(17) 0.97595(13) 0.66086(13) 0.1228(6) Uani 1 1 d . . . . .
O4 O 0.59531(14) 0.87218(11) 0.38434(9) 0.0954(5) Uani 1 1 d . . . . .
O5 O 0.32858(11) 0.71553(11) 0.27392(11) 0.0944(4) Uani 1 1 d . . . . .
O6 O 0.51389(13) 0.44626(12) 0.18844(12) 0.1076(5) Uani 1 1 d . . . . .
O7 O 0.78601(16) 0.60061(13) 0.32090(11) 0.1116(5) Uani 1 1 d . . . . .
O8 O 0.99815(12) 0.68216(10) 0.61293(11) 0.1010(5) Uani 1 1 d . . . . .
C1 C 0.7618(2) 0.73355(16) 0.71641(14) 0.0927(6) Uani 1 1 d . . . . .
H1 H 0.734127 0.722116 0.655862 0.111 Uiso 1 1 calc R . . . .
C2 C 0.81684(19) 0.66540(15) 0.74159(15) 0.0876(5) Uani 1 1 d . . . . .
C3 C 0.85499(19) 0.68263(17) 0.83041(16) 0.0938(6) Uani 1 1 d . . . . .
C4 C 0.8374(2) 0.7628(2) 0.89511(16) 0.0985(6) Uani 1 1 d . . . . .
C5 C 0.7833(2) 0.83029(17) 0.86587(15) 0.0939(6) Uani 1 1 d . . . . .
C6 C 0.7460(2) 0.81776(16) 0.77705(14) 0.0913(6) Uani 1 1 d . . . . .
C7 C 0.6829(3) 0.8910(2) 0.74997(15) 0.1135(9) Uani 1 1 d . . . . .
H7A H 0.612731 0.882125 0.770458 0.136 Uiso 1 1 calc R . . . .
H7B H 0.722640 0.958973 0.781374 0.136 Uiso 1 1 calc R . . . .
C8 C 0.5635(2) 0.83211(15) 0.59997(14) 0.0895(6) Uani 1 1 d . . . . .
H8 H 0.510870 0.799814 0.626269 0.107 Uiso 1 1 calc R . . . .
C9 C 0.6620(2) 0.88252(15) 0.65190(14) 0.0918(6) Uani 1 1 d . . . . .
C10 C 0.7402(2) 0.92715(15) 0.61152(15) 0.0940(6) Uani 1 1 d . . . . .
C11 C 0.7177(2) 0.92780(14) 0.52262(15) 0.0916(6) Uani 1 1 d . . . . .
C12 C 0.61676(19) 0.87701(14) 0.47376(13) 0.0831(5) Uani 1 1 d . . . . .
C13 C 0.53889(18) 0.82713(14) 0.51087(14) 0.0840(5) Uani 1 1 d . . . . .
C14 C 0.43260(19) 0.76692(18) 0.45577(16) 0.0972(6) Uani 1 1 d . . . . .
H14A H 0.396588 0.809770 0.427060 0.117 Uiso 1 1 calc R . . . .
H14B H 0.385570 0.744534 0.495022 0.117 Uiso 1 1 calc R . . . .
C15 C 0.51503(16) 0.61608(15) 0.40571(15) 0.0870(5) Uani 1 1 d . . . . .
H15 H 0.548469 0.628955 0.465123 0.104 Uiso 1 1 calc R . . . .
C16 C 0.44604(16) 0.67661(15) 0.38501(15) 0.0843(5) Uani 1 1 d . . . . .
C17 C 0.39467(15) 0.65355(15) 0.29728(15) 0.0841(5) Uani 1 1 d . . . . .
C18 C 0.41312(17) 0.57522(17) 0.23098(16) 0.0909(6) Uani 1 1 d . . . . .
C19 C 0.48531(16) 0.51814(15) 0.25525(16) 0.0905(6) Uani 1 1 d . . . . .
C20 C 0.53642(16) 0.53707(15) 0.34168(17) 0.0893(6) Uani 1 1 d . . . . .
C21 C 0.61713(19) 0.47515(17) 0.36607(18) 0.1040(7) Uani 1 1 d . . . . .
H21A H 0.579777 0.424364 0.390677 0.125 Uiso 1 1 calc R . . . .
H21B H 0.640363 0.440099 0.311559 0.125 Uiso 1 1 calc R . . . .
C22 C 0.72978(17) 0.52773(14) 0.51857(16) 0.0872(6) Uani 1 1 d . . . . .
H22 H 0.673746 0.488014 0.535861 0.105 Uiso 1 1 calc R . . . .
C23 C 0.71670(16) 0.53441(14) 0.43215(15) 0.0858(6) Uani 1 1 d . . . . .
C24 C 0.79888(18) 0.59429(15) 0.40734(15) 0.0880(6) Uani 1 1 d . . . . .
C25 C 0.89501(18) 0.64241(15) 0.46617(17) 0.0914(6) Uani 1 1 d . . . . .
C26 C 0.90480(16) 0.63245(14) 0.55256(16) 0.0869(6) Uani 1 1 d . . . . .
C27 C 0.82129(17) 0.57667(14) 0.58074(15) 0.0850(5) Uani 1 1 d . . . . .
C28 C 0.8277(2) 0.57038(16) 0.67473(17) 0.1033(7) Uani 1 1 d . . . . .
H28A H 0.897400 0.553707 0.692851 0.124 Uiso 1 1 calc R . . . .
H28B H 0.770058 0.515624 0.676558 0.124 Uiso 1 1 calc R . . . .
C29 C 1.0204(3) 0.6389(3) 0.8749(3) 0.1441(12) Uani 1 1 d . . . . .
H29A H 1.043166 0.697045 0.927262 0.173 Uiso 1 1 calc R . . . .
H29B H 1.046364 0.657749 0.824060 0.173 Uiso 1 1 calc R . . . .
C30 C 1.0683(4) 0.5560(4) 0.8906(4) 0.215(3) Uani 1 1 d . . . . .
H30A H 1.034382 0.531607 0.935903 0.258 Uiso 1 1 calc R . . . .
H30B H 1.052345 0.501090 0.835542 0.258 Uiso 1 1 calc R . . . .
C31 C 1.1827(6) 0.5837(6) 0.9192(5) 0.286(4) Uani 1 1 d . . . . .
H31A H 1.218589 0.585754 0.868358 0.428 Uiso 1 1 calc GR . . . .
H31B H 1.206908 0.535057 0.946585 0.428 Uiso 1 1 calc GR . . . .
H31C H 1.200718 0.649195 0.962130 0.428 Uiso 1 1 calc GR . . . .
C32 C 0.8684(3) 0.7742(3) 0.99306(19) 0.1359(11) Uani 1 1 d . . . . .
H32A H 0.939753 0.817015 1.014834 0.204 Uiso 1 1 calc GR . . . .
H32B H 0.869876 0.708975 1.002257 0.204 Uiso 1 1 calc GR . . . .
H32C H 0.815628 0.803758 1.025115 0.204 Uiso 1 1 calc GR . . . .
C33 C 0.8304(3) 0.9893(3) 0.9609(3) 0.1392(11) Uani 1 1 d . . . . .
H33A H 0.844493 1.021745 0.914056 0.167 Uiso 0.648(9) 1 calc R . P A 1
H33B H 0.898179 0.974075 0.985565 0.167 Uiso 0.648(9) 1 calc R . P A 1
H33C H 0.869667 1.002409 0.913674 0.167 Uiso 0.352(9) 1 calc R . P A 2
H33D H 0.882460 0.981827 1.008655 0.167 Uiso 0.352(9) 1 calc R . P A 2
C34 C 0.7832(11) 1.0584(6) 1.0358(6) 0.164(3) Uani 0.648(9) 1 d . . P A 1
H34A H 0.767869 1.023763 1.080982 0.197 Uiso 0.648(9) 1 calc R . P A 1
H34B H 0.837533 1.119698 1.064743 0.197 Uiso 0.648(9) 1 calc R . P A 1
C34A C 0.770(2) 1.0817(13) 0.9992(13) 0.164(3) Uani 0.352(9) 1 d . . P A 2
H34C H 0.825023 1.143808 1.023450 0.197 Uiso 0.352(9) 1 calc R . P A 2
H34D H 0.720618 1.090208 0.950386 0.197 Uiso 0.352(9) 1 calc R . P A 2
C35 C 0.6878(13) 1.0834(9) 1.0014(9) 0.254(5) Uani 0.648(9) 1 d . . P A 1
H35A H 0.632003 1.023253 0.976908 0.381 Uiso 0.648(9) 1 calc R . P A 1
H35B H 0.701990 1.115116 0.954895 0.381 Uiso 0.648(9) 1 calc R . P A 1
H35C H 0.663399 1.129127 1.048584 0.381 Uiso 0.648(9) 1 calc R . P A 1
C35A C 0.706(2) 1.0615(17) 1.0730(16) 0.254(5) Uani 0.352(9) 1 d . . P A 2
H35D H 0.755950 1.056752 1.122677 0.381 Uiso 0.352(9) 1 calc R . P A 2
H35E H 0.653184 0.999291 1.049347 0.381 Uiso 0.352(9) 1 calc R . P A 2
H35F H 0.669012 1.115927 1.093039 0.381 Uiso 0.352(9) 1 calc R . P A 2
C36 C 0.9271(3) 0.9197(2) 0.6465(2) 0.1306(10) Uani 1 1 d . . . . .
H36A H 0.927678 0.895542 0.582486 0.157 Uiso 0.561(5) 1 calc R . P B 1
H36B H 0.912909 0.861340 0.669521 0.157 Uiso 0.561(5) 1 calc R . P B 1
H36C H 0.966417 0.937975 0.601100 0.157 Uiso 0.439(5) 1 calc R . P B 2
H36D H 0.896353 0.847739 0.626132 0.157 Uiso 0.439(5) 1 calc R . P B 2
C37 C 1.0376(5) 0.9842(5) 0.6927(5) 0.1358(15) Uani 0.561(5) 1 d . . P B 1
H37A H 1.094555 0.946875 0.676970 0.163 Uiso 0.561(5) 1 calc R . P B 1
H37B H 1.050092 1.044253 0.671923 0.163 Uiso 0.561(5) 1 calc R . P B 1
C37A C 1.0064(7) 0.9460(7) 0.7378(6) 0.1358(15) Uani 0.439(5) 1 d . . P B 2
H37C H 0.965693 0.941182 0.786291 0.163 Uiso 0.439(5) 1 calc R . P B 2
H37D H 1.057803 0.900950 0.734957 0.163 Uiso 0.439(5) 1 calc R . P B 2
C38 C 1.0441(12) 1.0136(12) 0.7897(7) 0.193(5) Uani 0.561(5) 1 d . . P B 1
H38A H 1.033456 0.954299 0.810497 0.289 Uiso 0.561(5) 1 calc R . P B 1
H38B H 0.988261 1.051189 0.805386 0.289 Uiso 0.561(5) 1 calc R . P B 1
H38C H 1.114989 1.054920 0.817236 0.289 Uiso 0.561(5) 1 calc R . P B 1
C38A C 1.0629(16) 1.0488(16) 0.7508(9) 0.193(5) Uani 0.439(5) 1 d . . P B 2
H38D H 1.010318 1.091629 0.751167 0.289 Uiso 0.439(5) 1 calc R . P B 2
H38E H 1.103635 1.051644 0.702753 0.289 Uiso 0.439(5) 1 calc R . P B 2
H38F H 1.112299 1.071412 0.807142 0.289 Uiso 0.439(5) 1 calc R . P B 2
C39 C 0.8003(3) 0.9830(2) 0.4805(2) 0.1279(10) Uani 1 1 d . . . . .
H39A H 0.762893 1.005032 0.434029 0.192 Uiso 1 1 calc GR . . . .
H39B H 0.846429 0.938693 0.455111 0.192 Uiso 1 1 calc GR . . . .
H39C H 0.844486 1.040611 0.525518 0.192 Uiso 1 1 calc GR . . . .
C40 C 0.5304(19) 0.9358(8) 0.3596(12) 0.113(3) Uani 0.550(4) 1 d . . P C 1
H40A H 0.568261 1.005293 0.386787 0.135 Uiso 0.550(4) 1 calc R . P C 1
H40B H 0.462495 0.926101 0.383357 0.135 Uiso 0.550(4) 1 calc R . P C 1
C40A C 0.559(2) 0.9669(10) 0.3732(16) 0.113(3) Uani 0.450(4) 1 d . . P C 2
H40C H 0.603370 1.026153 0.417503 0.135 Uiso 0.450(4) 1 calc R . P C 2
H40D H 0.482648 0.963943 0.380440 0.135 Uiso 0.450(4) 1 calc R . P C 2
C41 C 0.5045(5) 0.9190(4) 0.2636(4) 0.1080(12) Uani 0.550(4) 1 d . . P C 1
H41A H 0.453568 0.960823 0.251045 0.130 Uiso 0.550(4) 1 calc R . P C 1
H41B H 0.468816 0.848910 0.235820 0.130 Uiso 0.550(4) 1 calc R . P C 1
C41A C 0.5734(6) 0.9712(5) 0.2784(5) 0.1080(12) Uani 0.450(4) 1 d . . P C 2
H41C H 0.552124 1.031782 0.268781 0.130 Uiso 0.450(4) 1 calc R . P C 2
H41D H 0.650436 0.976056 0.273468 0.130 Uiso 0.450(4) 1 calc R . P C 2
C42 C 0.6047(8) 0.9428(6) 0.2230(5) 0.166(2) Uani 0.550(4) 1 d . . P C 1
H42A H 0.629678 1.014737 0.238392 0.249 Uiso 0.550(4) 1 calc GR . P C 1
H42B H 0.587234 0.916112 0.158775 0.249 Uiso 0.550(4) 1 calc GR . P C 1
H42C H 0.661495 0.912892 0.245789 0.249 Uiso 0.550(4) 1 calc GR . P C 1
C42A C 0.5104(10) 0.8851(8) 0.2093(6) 0.166(2) Uani 0.450(4) 1 d . . P C 2
H42D H 0.539399 0.826285 0.211953 0.249 Uiso 0.450(4) 1 calc GR . P C 2
H42E H 0.514404 0.896709 0.151534 0.249 Uiso 0.450(4) 1 calc GR . P C 2
H42F H 0.435282 0.874734 0.218114 0.249 Uiso 0.450(4) 1 calc GR . P C 2
C43 C 0.21719(19) 0.6892(2) 0.2832(2) 0.1118(8) Uani 1 1 d . . . . .
H43A H 0.212258 0.687634 0.344455 0.134 Uiso 1 1 calc R . . . .
H43B H 0.184223 0.622674 0.243246 0.134 Uiso 1 1 calc R . . . .
C44 C 0.1588(3) 0.7655(3) 0.2603(3) 0.1308(10) Uani 1 1 d . . . . .
H44A H 0.083488 0.750393 0.269963 0.157 Uiso 1 1 calc R . . . .
H44B H 0.193063 0.831462 0.300510 0.157 Uiso 1 1 calc R . . . .
C45 C 0.1586(4) 0.7693(4) 0.1673(3) 0.1658(15) Uani 1 1 d . . . . .
H45A H 0.117746 0.818389 0.155838 0.249 Uiso 1 1 calc GR . . . .
H45B H 0.125312 0.704089 0.126970 0.249 Uiso 1 1 calc GR . . . .
H45C H 0.232749 0.787913 0.158041 0.249 Uiso 1 1 calc GR . . . .
C46 C 0.3609(2) 0.5552(2) 0.13501(19) 0.1213(9) Uani 1 1 d . . . . .
H46A H 0.351669 0.617742 0.123246 0.182 Uiso 1 1 calc GR . . . .
H46B H 0.290619 0.510740 0.124196 0.182 Uiso 1 1 calc GR . . . .
H46C H 0.407044 0.524176 0.096053 0.182 Uiso 1 1 calc GR . . . .
C47 C 0.4537(2) 0.3475(2) 0.1754(3) 0.1338(11) Uani 1 1 d . . . . .
H47A H 0.377429 0.342781 0.151590 0.161 Uiso 1 1 calc R . . . .
H47B H 0.457169 0.330607 0.232186 0.161 Uiso 1 1 calc R . . . .
C48 C 0.5032(3) 0.2765(3) 0.1107(4) 0.1758(19) Uani 1 1 d . . . . .
H48A H 0.579960 0.283345 0.134603 0.211 Uiso 1 1 calc R . . . .
H48B H 0.466334 0.207661 0.103841 0.211 Uiso 1 1 calc R . . . .
C49 C 0.4948(7) 0.2951(5) 0.0281(4) 0.239(3) Uani 1 1 d . . . . .
H49A H 0.425506 0.313263 0.014300 0.359 Uiso 1 1 calc GR . . . .
H49B H 0.499907 0.235554 -0.016944 0.359 Uiso 1 1 calc GR . . . .
H49C H 0.553218 0.349608 0.029202 0.359 Uiso 1 1 calc GR . . . .
C50 C 0.7527(3) 0.6908(2) 0.3104(2) 0.1260(9) Uani 1 1 d . . . . .
H50A H 0.796610 0.748954 0.356327 0.151 Uiso 0.713(7) 1 calc R . P D 1
H50B H 0.676371 0.687476 0.317445 0.151 Uiso 0.713(7) 1 calc R . P D 1
H50C H 0.696339 0.706710 0.346243 0.151 Uiso 0.287(7) 1 calc R . P D 2
H50D H 0.814550 0.747448 0.328744 0.151 Uiso 0.287(7) 1 calc R . P D 2
C51 C 0.7672(6) 0.7018(5) 0.2176(4) 0.1423(18) Uani 0.713(7) 1 d . . P D 1
H51A H 0.764289 0.770654 0.217301 0.171 Uiso 0.713(7) 1 calc R . P D 1
H51B H 0.839610 0.690979 0.207094 0.171 Uiso 0.713(7) 1 calc R . P D 1
C51A C 0.7108(15) 0.6690(16) 0.2167(13) 0.1423(18) Uani 0.287(7) 1 d . . P D 2
H51C H 0.662895 0.714323 0.206599 0.171 Uiso 0.287(7) 1 calc R . P D 2
H51D H 0.669924 0.599997 0.193383 0.171 Uiso 0.287(7) 1 calc R . P D 2
C52 C 0.6901(6) 0.6364(7) 0.1471(6) 0.191(3) Uani 0.713(7) 1 d . . P D 1
H52A H 0.702925 0.650896 0.091751 0.287 Uiso 0.713(7) 1 calc GR . P D 1
H52B H 0.617756 0.645244 0.157275 0.287 Uiso 0.713(7) 1 calc GR . P D 1
H52C H 0.696131 0.567994 0.143466 0.287 Uiso 0.713(7) 1 calc GR . P D 1
C52A C 0.8094(15) 0.6843(18) 0.1722(15) 0.191(3) Uani 0.287(7) 1 d . . P D 2
H52D H 0.845309 0.628164 0.168788 0.287 Uiso 0.287(7) 1 calc GR . P D 2
H52E H 0.859202 0.745501 0.206695 0.287 Uiso 0.287(7) 1 calc GR . P D 2
H52F H 0.786841 0.689012 0.112707 0.287 Uiso 0.287(7) 1 calc GR . P D 2
C53 C 0.9871(3) 0.7014(2) 0.4371(2) 0.1333(11) Uani 1 1 d . . . . .
H53A H 0.991331 0.772313 0.463013 0.200 Uiso 1 1 calc GR . . . .
H53B H 0.974658 0.686377 0.372710 0.200 Uiso 1 1 calc GR . . . .
H53C H 1.054747 0.683661 0.456811 0.200 Uiso 1 1 calc GR . . . .
C54 C 1.0750(3) 0.6184(3) 0.6246(3) 0.0949(11) Uani 0.704(5) 1 d D . P E 1
H54A H 1.094015 0.586431 0.567145 0.114 Uiso 0.704(5) 1 calc R . P E 1
H54B H 1.043095 0.566003 0.650014 0.114 Uiso 0.704(5) 1 calc R . P E 1
C54A C 1.1004(7) 0.6411(7) 0.5863(8) 0.0949(11) Uani 0.296(5) 1 d D . P E 2
H54C H 1.103117 0.580996 0.606062 0.114 Uiso 0.296(5) 1 calc R . P E 2
H54D H 1.093739 0.621871 0.521265 0.114 Uiso 0.296(5) 1 calc R . P E 2
C55 C 1.1742(3) 0.6835(3) 0.6863(3) 0.1193(14) Uani 0.704(5) 1 d D . P E 1
H55A H 1.152074 0.721332 0.740239 0.143 Uiso 0.704(5) 1 calc R . P E 1
H55B H 1.221277 0.640785 0.703912 0.143 Uiso 0.704(5) 1 calc R . P E 1
C55A C 1.2048(8) 0.7166(9) 0.6261(10) 0.1193(14) Uani 0.296(5) 1 d D . P E 2
H55C H 1.265822 0.684427 0.611562 0.143 Uiso 0.296(5) 1 calc R . P E 2
H55D H 1.206911 0.771201 0.598038 0.143 Uiso 0.296(5) 1 calc R . P E 2
C56 C 1.2371(5) 0.7544(6) 0.6471(6) 0.169(3) Uani 0.704(5) 1 d D . P E 1
H56A H 1.192217 0.799199 0.632143 0.254 Uiso 0.704(5) 1 calc R . P E 1
H56B H 1.259539 0.717651 0.593758 0.254 Uiso 0.704(5) 1 calc R . P E 1
H56C H 1.300755 0.793028 0.689826 0.254 Uiso 0.704(5) 1 calc R . P E 1
C56A C 1.2201(10) 0.7595(10) 0.7236(9) 0.145(5) Uani 0.296(5) 1 d D . P E 2
H56D H 1.216224 0.706006 0.752170 0.218 Uiso 0.296(5) 1 calc R . P E 2
H56E H 1.163497 0.796426 0.738519 0.218 Uiso 0.296(5) 1 calc R . P E 2
H56F H 1.290487 0.804157 0.744058 0.218 Uiso 0.296(5) 1 calc R . P E 2
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
3 4 -9 0.0650
-7 -3 0 0.1529
-2 -1 -8 0.0783
0 0 10 0.0819
4 -8 4 0.1666
-6 2 7 0.1515
-8 -1 4 0.1478
7 -2 -6 0.1471
-6 8 -3 0.2491
-1 7 4 0.1971
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 113.0(2) . . ?
C33 O2 C5 113.4(2) . . ?
C10 O3 C36 114.70(18) . . ?
C12 O4 C40 117.8(8) . . ?
C12 O4 C40A 110.2(9) . . ?
C17 O5 C43 114.91(16) . . ?
C19 O6 C47 113.78(19) . . ?
C24 O7 C50 114.28(17) . . ?
C26 O8 C54 113.58(18) . . ?
C26 O8 C54A 112.1(4) . . ?
C2 C1 H1 118.8 . . ?
C6 C1 H1 118.8 . . ?
C6 C1 C2 122.4(2) . . ?
C1 C2 C28 121.6(2) . . ?
C3 C2 C1 117.8(2) . . ?
C3 C2 C28 120.40(18) . . ?
C2 C3 O1 118.3(2) . . ?
C2 C3 C4 122.69(19) . . ?
C4 C3 O1 118.7(2) . . ?
C3 C4 C5 117.0(2) . . ?
C3 C4 C32 122.0(2) . . ?
C5 C4 C32 120.9(2) . . ?
O2 C5 C4 119.1(2) . . ?
C6 C5 O2 117.86(19) . . ?
C6 C5 C4 122.4(2) . . ?
C1 C6 C7 122.54(19) . . ?
C5 C6 C1 117.48(19) . . ?
C5 C6 C7 119.82(18) . . ?
C6 C7 H7A 108.2 . . ?
C6 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C9 C7 C6 116.21(17) . . ?
C9 C7 H7A 108.2 . . ?
C9 C7 H7B 108.2 . . ?
C9 C8 H8 118.6 . . ?
C9 C8 C13 122.7(2) . . ?
C13 C8 H8 118.6 . . ?
C8 C9 C7 120.9(2) . . ?
C8 C9 C10 118.0(2) . . ?
C10 C9 C7 121.1(3) . . ?
O3 C10 C9 119.6(2) . . ?
O3 C10 C11 119.0(2) . . ?
C9 C10 C11 121.4(2) . . ?
C10 C11 C39 121.3(3) . . ?
C12 C11 C10 118.1(2) . . ?
C12 C11 C39 120.6(2) . . ?
O4 C12 C11 118.9(2) . . ?
O4 C12 C13 119.2(2) . . ?
C13 C12 C11 121.88(19) . . ?
C8 C13 C12 117.7(2) . . ?
C8 C13 C14 120.9(2) . . ?
C12 C13 C14 121.4(2) . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C13 C14 C16 112.83(16) . . ?
H14A C14 H14B 107.8 . . ?
C16 C14 H14A 109.0 . . ?
C16 C14 H14B 109.0 . . ?
C16 C15 H15 118.9 . . ?
C16 C15 C20 122.2(2) . . ?
C20 C15 H15 118.9 . . ?
C15 C16 C14 120.1(2) . . ?
C15 C16 C17 117.60(18) . . ?
C17 C16 C14 122.19(18) . . ?
C16 C17 O5 118.77(18) . . ?
C18 C17 O5 118.8(2) . . ?
C18 C17 C16 122.28(19) . . ?
C17 C18 C19 117.6(2) . . ?
C17 C18 C46 121.2(2) . . ?
C19 C18 C46 121.1(2) . . ?
O6 C19 C18 118.5(2) . . ?
C20 C19 O6 119.15(19) . . ?
C20 C19 C18 122.06(19) . . ?
C15 C20 C21 120.8(2) . . ?
C19 C20 C15 118.15(19) . . ?
C19 C20 C21 121.03(19) . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.5 . . ?
C23 C21 C20 114.80(17) . . ?
C23 C21 H21A 108.6 . . ?
C23 C21 H21B 108.6 . . ?
C23 C22 H22 118.5 . . ?
C27 C22 H22 118.5 . . ?
C27 C22 C23 123.1(2) . . ?
C22 C23 C21 120.5(2) . . ?
C22 C23 C24 118.3(2) . . ?
C24 C23 C21 121.2(2) . . ?
O7 C24 C23 118.2(2) . . ?
O7 C24 C25 120.4(2) . . ?
C23 C24 C25 121.2(2) . . ?
C24 C25 C26 118.2(2) . . ?
C24 C25 C53 121.1(3) . . ?
C26 C25 C53 120.6(2) . . ?
O8 C26 C25 119.2(2) . . ?
O8 C26 C27 119.0(2) . . ?
C27 C26 C25 121.7(2) . . ?
C22 C27 C26 117.3(2) . . ?
C22 C27 C28 120.2(2) . . ?
C26 C27 C28 122.4(2) . . ?
C2 C28 H28A 108.6 . . ?
C2 C28 H28B 108.6 . . ?
C27 C28 C2 114.46(16) . . ?
C27 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
O1 C29 H29A 109.6 . . ?
O1 C29 H29B 109.6 . . ?
O1 C29 C30 110.5(3) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 C29 112.8(5) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
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 110.8 . . ?
O2 C33 H33B 110.8 . . ?
O2 C33 H33C 110.2 . . ?
O2 C33 H33D 110.2 . . ?
O2 C33 C34 104.9(5) . . ?
O2 C33 C34A 107.7(10) . . ?
H33A C33 H33B 108.8 . . ?
H33C C33 H33D 108.5 . . ?
C34 C33 H33A 110.8 . . ?
C34 C33 H33B 110.8 . . ?
C34A C33 H33C 110.2 . . ?
C34A C33 H33D 110.2 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 C33 111.6(9) . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34A H34C 109.5 . . ?
C33 C34A H34D 109.5 . . ?
H34C C34A H34D 108.0 . . ?
C35A C34A C33 110.9(14) . . ?
C35A C34A H34C 109.5 . . ?
C35A C34A H34D 109.5 . . ?
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 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
O3 C36 H36A 109.4 . . ?
O3 C36 H36B 109.4 . . ?
O3 C36 H36C 110.2 . . ?
O3 C36 H36D 110.2 . . ?
O3 C36 C37 111.1(3) . . ?
O3 C36 C37A 107.5(4) . . ?
H36A C36 H36B 108.0 . . ?
H36C C36 H36D 108.5 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C37A C36 H36C 110.2 . . ?
C37A C36 H36D 110.2 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 C36 111.3(7) . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C36 C37A H37C 110.9 . . ?
C36 C37A H37D 110.9 . . ?
H37C C37A H37D 108.9 . . ?
C38A C37A C36 104.5(9) . . ?
C38A C37A H37C 110.9 . . ?
C38A C37A H37D 110.9 . . ?
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 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 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 108.8 . . ?
O4 C40 H40B 108.8 . . ?
O4 C40 C41 113.6(12) . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
O4 C40A H40C 110.5 . . ?
O4 C40A H40D 110.5 . . ?
O4 C40A C41A 106.1(14) . . ?
H40C C40A H40D 108.7 . . ?
C41A C40A H40C 110.5 . . ?
C41A C40A H40D 110.5 . . ?
C40 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C40 C41 C42 112.1(10) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C40A C41A H41C 108.9 . . ?
C40A C41A H41D 108.9 . . ?
H41C C41A H41D 107.7 . . ?
C42A C41A C40A 113.5(9) . . ?
C42A C41A H41C 108.9 . . ?
C42A C41A H41D 108.9 . . ?
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 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
O5 C43 H43A 110.0 . . ?
O5 C43 H43B 110.0 . . ?
O5 C43 C44 108.3(2) . . ?
H43A C43 H43B 108.4 . . ?
C44 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
C43 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 C43 113.3(3) . . ?
C45 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
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 110.1 . . ?
O6 C47 H47B 110.1 . . ?
O6 C47 C48 107.8(3) . . ?
H47A C47 H47B 108.5 . . ?
C48 C47 H47A 110.1 . . ?
C48 C47 H47B 110.1 . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 C47 111.7(5) . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
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 109.8 . . ?
O7 C50 H50B 109.8 . . ?
O7 C50 H50C 110.7 . . ?
O7 C50 H50D 110.7 . . ?
O7 C50 C51 109.6(3) . . ?
H50A C50 H50B 108.2 . . ?
H50C C50 H50D 108.8 . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
C51A C50 O7 105.2(8) . . ?
C51A C50 H50C 110.7 . . ?
C51A C50 H50D 110.7 . . ?
C50 C51 H51A 108.5 . . ?
C50 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 C50 115.0(6) . . ?
C52 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
C50 C51A H51C 110.6 . . ?
C50 C51A H51D 110.6 . . ?
C50 C51A C52A 105.6(15) . . ?
H51C C51A H51D 108.7 . . ?
C52A C51A H51C 110.6 . . ?
C52A C51A H51D 110.6 . . ?
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 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 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 110.2 . . ?
O8 C54 H54B 110.2 . . ?
O8 C54 C55 107.4(3) . . ?
H54A C54 H54B 108.5 . . ?
C55 C54 H54A 110.2 . . ?
C55 C54 H54B 110.2 . . ?
O8 C54A H54C 109.1 . . ?
O8 C54A H54D 109.1 . . ?
H54C C54A H54D 107.8 . . ?
C55A C54A O8 112.6(7) . . ?
C55A C54A H54C 109.1 . . ?
C55A C54A H54D 109.1 . . ?
C54 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 C54 113.7(5) . . ?
C56 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
C54A C55A H55C 108.6 . . ?
C54A C55A H55D 108.6 . . ?
H55C C55A H55D 107.5 . . ?
C56A C55A C54A 114.8(12) . . ?
C56A C55A H55C 108.6 . . ?
C56A C55A H55D 108.6 . . ?
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 . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
C55A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 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 1.404(2) . ?
O1 C29 1.424(4) . ?
O2 C5 1.388(3) . ?
O2 C33 1.362(4) . ?
O3 C10 1.382(3) . ?
O3 C36 1.459(3) . ?
O4 C12 1.385(2) . ?
O4 C40 1.41(2) . ?
O4 C40A 1.53(2) . ?
O5 C17 1.391(2) . ?
O5 C43 1.432(3) . ?
O6 C19 1.392(2) . ?
O6 C47 1.426(3) . ?
O7 C24 1.380(3) . ?
O7 C50 1.447(3) . ?
O8 C26 1.385(2) . ?
O8 C54 1.457(3) . ?
O8 C54A 1.562(8) . ?
C1 H1 0.9400 . ?
C1 C2 1.385(3) . ?
C1 C6 1.383(3) . ?
C2 C3 1.371(3) . ?
C2 C28 1.518(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.398(3) . ?
C4 C32 1.508(4) . ?
C5 C6 1.380(3) . ?
C6 C7 1.519(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C9 1.507(3) . ?
C8 H8 0.9400 . ?
C8 C9 1.380(3) . ?
C8 C13 1.383(3) . ?
C9 C10 1.388(4) . ?
C10 C11 1.399(3) . ?
C11 C12 1.388(3) . ?
C11 C39 1.516(4) . ?
C12 C13 1.387(3) . ?
C13 C14 1.504(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C16 1.514(3) . ?
C15 H15 0.9400 . ?
C15 C16 1.386(3) . ?
C15 C20 1.388(3) . ?
C16 C17 1.389(3) . ?
C17 C18 1.387(3) . ?
C18 C19 1.396(3) . ?
C18 C46 1.513(4) . ?
C19 C20 1.377(3) . ?
C20 C21 1.526(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 C23 1.508(3) . ?
C22 H22 0.9400 . ?
C22 C23 1.381(3) . ?
C22 C27 1.380(3) . ?
C23 C24 1.387(3) . ?
C24 C25 1.395(3) . ?
C25 C26 1.397(3) . ?
C25 C53 1.504(4) . ?
C26 C27 1.396(3) . ?
C27 C28 1.499(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 C30 1.465(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C31 1.424(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 H33D 0.9800 . ?
C33 C34 1.573(10) . ?
C33 C34A 1.64(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 C35 1.400(18) . ?
C34A H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A C35A 1.55(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A H35E 0.9700 . ?
C35A H35F 0.9700 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 H36D 0.9800 . ?
C36 C37 1.523(7) . ?
C36 C37A 1.575(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 C38 1.466(12) . ?
C37A H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A C38A 1.46(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C38A H38E 0.9700 . ?
C38A H38F 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 C41 1.46(2) . ?
C40A H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A C41A 1.54(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 C42 1.513(11) . ?
C41A H41C 0.9800 . ?
C41A H41D 0.9800 . ?
C41A C42A 1.451(14) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C42A H42E 0.9700 . ?
C42A H42F 0.9700 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 C44 1.496(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 C45 1.480(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 C48 1.508(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 C49 1.387(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50D 0.9800 . ?
C50 C51 1.538(7) . ?
C50 C51A 1.44(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 C52 1.403(11) . ?
C51A H51C 0.9800 . ?
C51A H51D 0.9800 . ?
C51A C52A 1.51(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C52A H52E 0.9700 . ?
C52A H52F 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 C55 1.498(5) . ?
C54A H54C 0.9800 . ?
C54A H54D 0.9800 . ?
C54A C55A 1.509(13) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 C56 1.478(9) . ?
C55A H55C 0.9800 . ?
C55A H55D 0.9800 . ?
C55A C56A 1.477(16) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C56A H56D 0.9700 . ?
C56A H56E 0.9700 . ?
C56A H56F 0.9700 . ?
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 -177.3(2) . . . . ?
O1 C3 C4 C32 -1.1(4) . . . . ?
O1 C29 C30 C31 -172.8(5) . . . . ?
O2 C5 C6 C1 -169.3(2) . . . . ?
O2 C5 C6 C7 6.2(4) . . . . ?
O2 C33 C34 C35 -62.1(11) . . . . ?
O2 C33 C34A C35A 59(2) . . . . ?
O3 C10 C11 C12 178.97(16) . . . . ?
O3 C10 C11 C39 -1.6(3) . . . . ?
O3 C36 C37 C38 64.8(9) . . . . ?
O3 C36 C37A C38A -71.4(9) . . . . ?
O4 C12 C13 C8 178.99(14) . . . . ?
O4 C12 C13 C14 0.9(2) . . . . ?
O4 C40 C41 C42 -64.5(12) . . . . ?
O4 C40A C41A C42A 59.6(19) . . . . ?
O5 C17 C18 C19 175.92(17) . . . . ?
O5 C17 C18 C46 -1.3(3) . . . . ?
O5 C43 C44 C45 62.1(4) . . . . ?
O6 C19 C20 C15 173.37(19) . . . . ?
O6 C19 C20 C21 -4.7(3) . . . . ?
O6 C47 C48 C49 -62.8(5) . . . . ?
O7 C24 C25 C26 -178.98(15) . . . . ?
O7 C24 C25 C53 -0.5(3) . . . . ?
O7 C50 C51 C52 74.0(6) . . . . ?
O7 C50 C51A C52A -81.1(15) . . . . ?
O8 C26 C27 C22 -179.66(14) . . . . ?
O8 C26 C27 C28 1.5(2) . . . . ?
O8 C54 C55 C56 -68.9(5) . . . . ?
O8 C54A C55A C56A 53.1(15) . . . . ?
C1 C2 C3 O1 176.1(2) . . . . ?
C1 C2 C3 C4 2.2(4) . . . . ?
C1 C2 C28 C27 25.9(3) . . . . ?
C1 C6 C7 C9 -14.9(4) . . . . ?
C2 C1 C6 C5 -2.8(4) . . . . ?
C2 C1 C6 C7 -178.2(3) . . . . ?
C2 C3 C4 C5 -3.4(4) . . . . ?
C2 C3 C4 C32 172.8(3) . . . . ?
C3 O1 C29 C30 -172.3(4) . . . . ?
C3 C2 C28 C27 -158.8(2) . . . . ?
C3 C4 C5 O2 172.2(2) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C4 C5 C6 C1 1.5(4) . . . . ?
C4 C5 C6 C7 177.0(3) . . . . ?
C5 O2 C33 C34 -174.6(4) . . . . ?
C5 O2 C33 C34A 157.5(7) . . . . ?
C5 C6 C7 C9 169.9(2) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
C6 C1 C2 C28 176.4(2) . . . . ?
C6 C7 C9 C8 99.0(3) . . . . ?
C6 C7 C9 C10 -82.6(3) . . . . ?
C7 C9 C10 O3 3.3(3) . . . . ?
C7 C9 C10 C11 -173.77(17) . . . . ?
C8 C9 C10 O3 -178.25(16) . . . . ?
C8 C9 C10 C11 4.7(3) . . . . ?
C8 C13 C14 C16 -112.5(2) . . . . ?
C9 C8 C13 C12 -1.3(3) . . . . ?
C9 C8 C13 C14 176.83(16) . . . . ?
C9 C10 C11 C12 -3.9(3) . . . . ?
C9 C10 C11 C39 175.5(2) . . . . ?
C10 O3 C36 C37 171.8(4) . . . . ?
C10 O3 C36 C37A -145.6(4) . . . . ?
C10 C11 C12 O4 -176.45(15) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C11 C12 C13 C8 2.1(3) . . . . ?
C11 C12 C13 C14 -176.05(16) . . . . ?
C12 O4 C40 C41 -174.9(8) . . . . ?
C12 O4 C40A C41A 161.8(10) . . . . ?
C12 C13 C14 C16 65.6(3) . . . . ?
C13 C8 C9 C7 176.44(16) . . . . ?
C13 C8 C9 C10 -2.0(3) . . . . ?
C13 C14 C16 C15 44.6(3) . . . . ?
C13 C14 C16 C17 -132.6(2) . . . . ?
C14 C16 C17 O5 -0.1(3) . . . . ?
C14 C16 C17 C18 175.1(2) . . . . ?
C15 C16 C17 O5 -177.34(17) . . . . ?
C15 C16 C17 C18 -2.1(3) . . . . ?
C15 C20 C21 C23 -38.8(3) . . . . ?
C16 C15 C20 C19 -1.1(3) . . . . ?
C16 C15 C20 C21 177.0(2) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C16 C17 C18 C46 -176.6(2) . . . . ?
C17 O5 C43 C44 177.1(2) . . . . ?
C17 C18 C19 O6 -173.20(18) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C18 C19 C20 C15 -0.4(3) . . . . ?
C18 C19 C20 C21 -178.5(2) . . . . ?
C19 O6 C47 C48 -172.5(3) . . . . ?
C19 C20 C21 C23 139.2(2) . . . . ?
C20 C15 C16 C14 -175.0(2) . . . . ?
C20 C15 C16 C17 2.3(3) . . . . ?
C20 C21 C23 C22 107.9(2) . . . . ?
C20 C21 C23 C24 -74.2(3) . . . . ?
C21 C23 C24 O7 1.8(3) . . . . ?
C21 C23 C24 C25 -174.50(16) . . . . ?
C22 C23 C24 O7 179.72(15) . . . . ?
C22 C23 C24 C25 3.5(3) . . . . ?
C22 C27 C28 C2 -106.8(2) . . . . ?
C23 C22 C27 C26 -2.1(3) . . . . ?
C23 C22 C27 C28 176.82(16) . . . . ?
C23 C24 C25 C26 -2.8(3) . . . . ?
C23 C24 C25 C53 175.7(2) . . . . ?
C24 O7 C50 C51 166.6(4) . . . . ?
C24 O7 C50 C51A -162.1(7) . . . . ?
C24 C25 C26 O8 -177.98(15) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C25 C26 C27 C22 2.8(3) . . . . ?
C25 C26 C27 C28 -176.12(16) . . . . ?
C26 O8 C54 C55 176.1(3) . . . . ?
C26 O8 C54A C55A 156.6(9) . . . . ?
C26 C27 C28 C2 72.0(3) . . . . ?
C27 C22 C23 C21 177.02(16) . . . . ?
C27 C22 C23 C24 -1.0(3) . . . . ?
C28 C2 C3 O1 0.7(3) . . . . ?
C28 C2 C3 C4 -173.2(2) . . . . ?
C29 O1 C3 C2 101.9(3) . . . . ?
C29 O1 C3 C4 -84.0(3) . . . . ?
C32 C4 C5 O2 -4.1(4) . . . . ?
C32 C4 C5 C6 -174.7(3) . . . . ?
C33 O2 C5 C4 87.9(3) . . . . ?
C33 O2 C5 C6 -101.0(3) . . . . ?
C36 O3 C10 C9 102.2(3) . . . . ?
C36 O3 C10 C11 -80.7(3) . . . . ?
C39 C11 C12 O4 4.1(3) . . . . ?
C39 C11 C12 C13 -178.99(19) . . . . ?
C40 O4 C12 C11 -102.6(8) . . . . ?
C40 O4 C12 C13 80.4(8) . . . . ?
C40A O4 C12 C11 -83.5(11) . . . . ?
C40A O4 C12 C13 99.5(11) . . . . ?
C43 O5 C17 C16 -89.3(3) . . . . ?
C43 O5 C17 C18 95.2(3) . . . . ?
C46 C18 C19 O6 4.1(3) . . . . ?
C46 C18 C19 C20 177.9(2) . . . . ?
C47 O6 C19 C18 -98.1(3) . . . . ?
C47 O6 C19 C20 87.9(3) . . . . ?
C50 O7 C24 C23 101.2(3) . . . . ?
C50 O7 C24 C25 -82.5(3) . . . . ?
C53 C25 C26 O8 3.6(3) . . . . ?
C53 C25 C26 C27 -178.9(2) . . . . ?
C54 O8 C26 C25 -100.7(3) . . . . ?
C54 O8 C26 C27 81.7(3) . . . . ?
C54A O8 C26 C25 -66.5(5) . . . . ?
C54A O8 C26 C27 115.9(5) . . . . ?
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
3.0000 4.0000 -9.0000 -0.4369 -0.6219 0.5869
-7.0000 -3.0000 0.0000 0.4828 0.7280 0.4963
-2.0000 -1.0000 -8.0000 0.2220 -0.0853 0.9084
0.0000 -0.0000 10.0000 -0.0849 0.3653 -0.9543
4.0000 -8.0000 4.0000 0.7869 -0.3374 -0.4532
-6.0000 2.0000 7.0000 -0.1617 0.9115 -0.3424
-8.0000 -1.0000 4.0000 0.2436 0.9950 0.1324
7.0000 -2.0000 -6.0000 0.1327 -0.9820 0.1855
-6.0000 8.0000 -3.0000 -0.7542 0.5879 0.4809
-1.0000 7.0000 4.0000 -0.8037 0.3018 -0.4730
