#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:34:58 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263728 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242125.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_7242125
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             2019-03-14
_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                104.555(4)
_cell_angle_beta                 99.233(3)
_cell_angle_gamma                98.058(4)
_cell_formula_units_Z            1
_cell_length_a                   6.8417(3)
_cell_length_b                   12.7268(6)
_cell_length_c                   15.2879(6)
_cell_measurement_reflns_used    6187
_cell_measurement_temperature    100.05(10)
_cell_measurement_theta_max      70.3740
_cell_measurement_theta_min      4.0210
_cell_volume                     1248.84(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      100.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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   10.00    --  -42.46  37.00  30.00   99
  2  ω    -67.00  32.00   1.00   10.00    --  -42.46  37.00-180.00   99
  3  ω   -117.00 -18.00   1.00   10.00    --  -42.46 -37.00-150.00   99
  4  ω      1.00  83.00   1.00   10.00    --   42.46 -99.00 120.00   82
  5  ω     28.00 129.00   1.00   40.00    --  100.00 -61.00 150.00  101
  6  ω     72.00 176.00   1.00   40.00    --  100.00  30.00 -30.00  104
  7  ω     72.00 176.00   1.00   40.00    --  100.00  30.00-120.00  104
  8  ω     27.00 118.00   1.00   40.00    --  100.00-125.00  90.00   91
  9  ω     27.00 118.00   1.00   40.00    --  100.00-125.00 150.00   91
 10  ω     27.00 126.00   1.00   40.00    --  100.00 -45.00 -30.00   99
 11  ω     24.00 128.00   1.00   40.00    --  100.00 -30.00 -90.00  104
 12  ω     74.00 173.00   1.00   40.00    --  100.00  45.00 -60.00   99
 13  ω     27.00 118.00   1.00   40.00    --  100.00-125.00 -60.00   91
 14  ω     24.00 133.00   1.00   40.00    --  100.00 -77.00 -60.00  109
 15  ω     17.00 110.00   1.00   40.00    --  100.00 -94.00 150.00   93
 16  ω   -115.00 -14.00   1.00   10.00    --  -42.46 -57.00 150.00  101
 17  ω    -67.00  32.00   1.00   10.00    --  -42.46  37.00 -60.00   99
 18  ω   -115.00 -14.00   1.00   10.00    --  -42.46 -57.00  60.00  101
 19  ω   -119.00 -10.00   1.00   10.00    --  -42.46 -77.00   0.00  109
 20  ω     71.00 172.00   1.00   40.00    --  100.00  61.00 -30.00  101
 21  ω     71.00 172.00   1.00   40.00    --  100.00  61.00 150.00  101
 22  ω     71.00 172.00   1.00   40.00    --  100.00  61.00   0.00  101
 23  ω     71.00 172.00   1.00   40.00    --  100.00  61.00  30.00  101
 24  ω     72.00 176.00   1.00   40.00    --  100.00  30.00  90.00  104
 25  ω     71.00  95.00   1.00   40.00    --  100.00  61.00-180.00   24
;
_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      0.0491180000
_diffrn_orient_matrix_UB_12      0.0278448000
_diffrn_orient_matrix_UB_13      0.1061222000
_diffrn_orient_matrix_UB_21      0.1040403000
_diffrn_orient_matrix_UB_22      0.1177379000
_diffrn_orient_matrix_UB_23      0.0058355000
_diffrn_orient_matrix_UB_31      -0.2018226000
_diffrn_orient_matrix_UB_32      0.0397745000
_diffrn_orient_matrix_UB_33      0.0038396000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_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            19839
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        70.632
_diffrn_reflns_theta_max         70.632
_diffrn_reflns_theta_min         3.654
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.698
_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    1.172
_exptl_crystal_description       needle
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0017(3)
_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   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0363
_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)+(0.0477P)²+0.3276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3946
_reflns_number_total             4745
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01704c2.cif
_cod_data_source_block           kad1r
_cod_depositor_comments
'Adding full bibliography for 7242124--7242127.cif.'
_cod_original_cell_volume        1248.84(9)
_cod_database_code               7242125
_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, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C19(H19A,H19B),
 C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B), C26(H26A,H26B), C27(H27A,H27B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8)
3.c Disordered Me refined as rotating group:
 C25(H25A,H25B,H25C,H25D,H25E,H25F)
3.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C24(H24A,H24B,
 H24C), C28(H28A,H28B,H28C)
;
_olex2_date_sample_data_collection 2019-03-13
_olex2_date_sample_submission    2019-03-07
_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 2.019
_oxdiff_exptl_absorpt_empirical_full_min 0.793
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 0.29225(13) 0.75149(7) 0.34575(5) 0.0206(2) Uani 1 1 d . . . . .
O2 O 0.80675(13) 0.87733(7) 0.62189(6) 0.0215(2) Uani 1 1 d . . . . .
O3 O 0.86211(14) 0.76244(7) 0.88108(6) 0.0221(2) Uani 1 1 d . . . . .
O4 O 1.14187(13) 0.44306(7) 0.77047(6) 0.0212(2) Uani 1 1 d . . . . .
C1 C 0.34773(19) 0.66617(10) 0.55840(8) 0.0195(3) Uani 1 1 d . . . . .
H1 H 0.278145 0.615355 0.584195 0.023 Uiso 1 1 calc R . . . .
C2 C 0.26545(19) 0.67052(10) 0.47013(8) 0.0189(3) Uani 1 1 d . . . . .
C3 C 0.36764(19) 0.74750(10) 0.43437(8) 0.0188(3) Uani 1 1 d . . . . .
C4 C 0.55078(19) 0.81616(10) 0.48291(8) 0.0197(3) Uani 1 1 d . . . . .
C5 C 0.62931(19) 0.80715(10) 0.57069(8) 0.0189(2) Uani 1 1 d . . . . .
C6 C 0.52862(19) 0.73382(10) 0.61011(8) 0.0190(3) Uani 1 1 d . . . . .
C7 C 0.6044(2) 0.73310(10) 0.70844(8) 0.0209(3) Uani 1 1 d . . . . .
H7A H 0.486216 0.713947 0.735105 0.025 Uiso 1 1 calc R . . . .
H7B H 0.673148 0.809083 0.744309 0.025 Uiso 1 1 calc R . . . .
C8 C 0.76973(19) 0.56733(10) 0.65063(8) 0.0195(3) Uani 1 1 d . . . . .
H8 H 0.691015 0.555133 0.590606 0.023 Uiso 1 1 calc R . . . .
C9 C 0.74783(19) 0.65507(10) 0.72208(8) 0.0191(3) Uani 1 1 d . . . . .
C10 C 0.86436(19) 0.67029(10) 0.80994(8) 0.0198(3) Uani 1 1 d . . . . .
C11 C 0.99678(19) 0.60082(10) 0.82765(8) 0.0209(3) Uani 1 1 d . . . . .
C12 C 1.01415(18) 0.51455(10) 0.75375(8) 0.0191(2) Uani 1 1 d . . . . .
C13 C 0.90336(19) 0.49701(10) 0.66448(8) 0.0190(3) Uani 1 1 d . . . . .
C14 C 0.92964(19) 0.40427(10) 0.58509(8) 0.0202(3) Uani 1 1 d . . . . .
H14A H 0.998158 0.437071 0.543191 0.024 Uiso 1 1 calc R . . . .
H14B H 1.018484 0.359133 0.610144 0.024 Uiso 1 1 calc R . . . .
C15 C 0.1548(2) 0.82647(11) 0.33902(9) 0.0256(3) Uani 1 1 d . . . . .
H15A H 0.217359 0.901696 0.378963 0.031 Uiso 1 1 calc R . . . .
H15B H 0.029744 0.801591 0.358896 0.031 Uiso 1 1 calc R . . . .
C16 C 0.1074(2) 0.82698(12) 0.23894(9) 0.0294(3) Uani 1 1 d . . . . .
H16A H -0.004855 0.867056 0.229936 0.035 Uiso 1 1 calc R . . . .
H16B H 0.061755 0.749857 0.199557 0.035 Uiso 1 1 calc R . . . .
C17 C 0.2862(3) 0.88056(13) 0.20809(10) 0.0363(3) Uani 1 1 d . . . . .
H17A H 0.249977 0.873632 0.141941 0.054 Uiso 1 1 calc GR . . . .
H17B H 0.400281 0.843740 0.219729 0.054 Uiso 1 1 calc GR . . . .
H17C H 0.323951 0.958964 0.242639 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.6566(2) 0.89735(10) 0.44132(9) 0.0241(3) Uani 1 1 d . . . . .
H18A H 0.571746 0.951282 0.432392 0.036 Uiso 1 1 calc GR . . . .
H18B H 0.681913 0.857795 0.381626 0.036 Uiso 1 1 calc GR . . . .
H18C H 0.785173 0.935857 0.482865 0.036 Uiso 1 1 calc GR . . . .
C19 C 0.98576(19) 0.83536(11) 0.60376(9) 0.0229(3) Uani 1 1 d . . . . .
H19A H 1.000046 0.832054 0.539751 0.028 Uiso 1 1 calc R . . . .
H19B H 0.976759 0.759848 0.611133 0.028 Uiso 1 1 calc R . . . .
C20 C 1.1649(2) 0.91205(11) 0.67145(9) 0.0242(3) Uani 1 1 d . . . . .
H20A H 1.159989 0.988818 0.669502 0.029 Uiso 1 1 calc R . . . .
H20B H 1.289909 0.893254 0.652035 0.029 Uiso 1 1 calc R . . . .
C21 C 1.1739(2) 0.90657(13) 0.77011(10) 0.0329(3) Uani 1 1 d . . . . .
H21A H 1.183989 0.831468 0.773167 0.049 Uiso 1 1 calc GR . . . .
H21B H 1.051426 0.925967 0.790233 0.049 Uiso 1 1 calc GR . . . .
H21C H 1.292154 0.958745 0.810583 0.049 Uiso 1 1 calc GR . . . .
C22 C 0.7061(2) 0.75140(11) 0.93247(9) 0.0264(3) Uani 1 1 d . . . . .
H22A H 0.715281 0.689163 0.959927 0.032 Uiso 1 1 calc R . . . .
H22B H 0.571793 0.736840 0.891496 0.032 Uiso 1 1 calc R . . . .
C23 C 0.7355(2) 0.85884(11) 1.00763(9) 0.0274(3) Uani 1 1 d . . . . .
H23A H 0.867688 0.870357 1.049593 0.033 Uiso 1 1 calc R . . . .
H23B H 0.629343 0.853814 1.044219 0.033 Uiso 1 1 calc R . . . .
C24 C 0.7273(2) 0.95749(11) 0.96869(10) 0.0297(3) Uani 1 1 d . . . . .
H24A H 0.594442 0.948010 0.929279 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.831765 0.962600 0.932175 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.750261 1.025341 1.019563 0.045 Uiso 1 1 calc GR . . . .
C25 C 1.1175(2) 0.61900(12) 0.92359(9) 0.0278(3) Uani 1 1 d . . . . .
H25A H 1.192788 0.695208 0.946681 0.033 Uiso 0.637(17) 1 calc GR . P . .
H25B H 1.211972 0.567693 0.921882 0.033 Uiso 0.637(17) 1 calc GR . P . .
H25C H 1.026026 0.605902 0.964566 0.033 Uiso 0.637(17) 1 calc GR . P . .
H25D H 1.094403 0.550661 0.942072 0.033 Uiso 0.363(17) 1 calc GR . P . .
H25E H 1.075219 0.678176 0.966870 0.033 Uiso 0.363(17) 1 calc GR . P . .
H25F H 1.261165 0.639967 0.924186 0.033 Uiso 0.363(17) 1 calc GR . P . .
C26 C 1.34233(19) 0.47605(11) 0.75752(9) 0.0233(3) Uani 1 1 d . . . . .
H26A H 1.401886 0.551204 0.798413 0.028 Uiso 1 1 calc R . . . .
H26B H 1.338305 0.477357 0.692785 0.028 Uiso 1 1 calc R . . . .
C27 C 1.4680(2) 0.39487(11) 0.78005(9) 0.0268(3) Uani 1 1 d . . . . .
H27A H 1.602491 0.413076 0.765665 0.032 Uiso 1 1 calc R . . . .
H27B H 1.403552 0.319802 0.740327 0.032 Uiso 1 1 calc R . . . .
C28 C 1.4943(3) 0.39443(14) 0.88059(10) 0.0377(4) Uani 1 1 d . . . . .
H28A H 1.577036 0.340191 0.891252 0.057 Uiso 1 1 calc GR . . . .
H28B H 1.361812 0.374759 0.894998 0.057 Uiso 1 1 calc GR . . . .
H28C H 1.560873 0.468066 0.920346 0.057 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 0 9 0.0029
0 0 -9 0.0109
-4 1 1 0.1911
4 -1 -1 0.1911
0 -8 1 0.0157
0 8 -1 0.0117
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 C15 115.56(9) . . ?
C5 O2 C19 113.50(9) . . ?
C10 O3 C22 116.10(9) . . ?
C12 O4 C26 113.30(9) . . ?
C6 C1 C2 122.25(11) . . ?
C1 C2 C3 117.96(11) . . ?
C1 C2 C14 121.41(11) . 2_666 ?
C3 C2 C14 120.62(10) . 2_666 ?
O1 C3 C2 119.17(11) . . ?
O1 C3 C4 118.73(11) . . ?
C2 C3 C4 121.98(11) . . ?
C3 C4 C5 117.87(11) . . ?
C3 C4 C18 120.17(11) . . ?
C5 C4 C18 121.96(11) . . ?
O2 C5 C4 119.07(11) . . ?
O2 C5 C6 118.93(10) . . ?
C6 C5 C4 121.90(11) . . ?
C1 C6 C5 117.98(11) . . ?
C1 C6 C7 120.61(11) . . ?
C5 C6 C7 121.26(11) . . ?
C6 C7 C9 116.56(10) . . ?
C13 C8 C9 122.15(11) . . ?
C8 C9 C7 123.05(11) . . ?
C8 C9 C10 117.62(11) . . ?
C10 C9 C7 119.34(11) . . ?
O3 C10 C9 119.62(11) . . ?
O3 C10 C11 117.81(10) . . ?
C11 C10 C9 122.36(11) . . ?
C10 C11 C12 117.84(11) . . ?
C10 C11 C25 120.76(11) . . ?
C12 C11 C25 121.40(11) . . ?
O4 C12 C11 118.65(10) . . ?
O4 C12 C13 119.42(11) . . ?
C11 C12 C13 121.91(11) . . ?
C8 C13 C12 118.09(11) . . ?
C8 C13 C14 121.26(10) . . ?
C12 C13 C14 120.65(11) . . ?
C2 C14 C13 114.06(10) 2_666 . ?
O1 C15 C16 107.15(10) . . ?
C15 C16 C17 113.04(12) . . ?
O2 C19 C20 108.07(10) . . ?
C19 C20 C21 113.49(11) . . ?
O3 C22 C23 107.31(10) . . ?
C22 C23 C24 112.15(11) . . ?
O4 C26 C27 108.60(10) . . ?
C26 C27 C28 113.05(11) . . ?
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 1.3863(14) . ?
O1 C15 1.4408(15) . ?
O2 C5 1.3871(15) . ?
O2 C19 1.4422(15) . ?
O3 C10 1.3885(15) . ?
O3 C22 1.4350(16) . ?
O4 C12 1.3874(15) . ?
O4 C26 1.4367(15) . ?
C1 C2 1.3942(17) . ?
C1 C6 1.3939(18) . ?
C2 C3 1.3954(17) . ?
C2 C14 1.5095(17) 2_666 ?
C3 C4 1.3975(18) . ?
C4 C5 1.4021(17) . ?
C4 C18 1.5049(17) . ?
C5 C6 1.3943(17) . ?
C6 C7 1.5124(16) . ?
C7 C9 1.5179(17) . ?
C8 C9 1.3960(17) . ?
C8 C13 1.3943(18) . ?
C9 C10 1.3998(17) . ?
C10 C11 1.3936(18) . ?
C11 C12 1.3973(18) . ?
C11 C25 1.5079(17) . ?
C12 C13 1.3980(17) . ?
C13 C14 1.5192(17) . ?
C15 C16 1.5141(17) . ?
C16 C17 1.516(2) . ?
C19 C20 1.5085(18) . ?
C20 C21 1.5191(18) . ?
C22 C23 1.5130(18) . ?
C23 C24 1.5227(19) . ?
C26 C27 1.5026(18) . ?
C27 C28 1.5202(19) . ?
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
0.0000 0.0000 9.0000 0.9551 0.0525 0.0346
-0.0000 -0.0000 -9.0000 -0.9551 -0.0525 -0.0346
-4.0000 1.0000 1.0000 -0.0625 -0.2926 0.8509
4.0000 -1.0000 -1.0000 0.0625 0.2926 -0.8509
0.0000 -8.0000 1.0000 -0.1166 -0.9361 -0.3144
-0.0000 8.0000 -1.0000 0.1166 0.9361 0.3144
