#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:39:24 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/30/7703025.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_7703025
loop_
_publ_author_name
'Arnold, Polly L.'
'Wang, Kai'
'Gray, Steven J.'
'Moreau, Liane M.'
'Booth, Corwin H.'
'Curcio, Massimiliano'
'Wells, Jordann A. L.'
'Slawin, Alexandra M. Z.'
_publ_section_title
;
 Dicerium letterbox-shaped tetraphenolates: f-block complexes designed for
 two-electron chemistry.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              877
_journal_page_last               884
_journal_paper_doi               10.1039/c9dt03291f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C64 H86 O4'
_chemical_formula_sum            'C64 H86 O4'
_chemical_formula_weight         919.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-18 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.547(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9580(6)
_cell_length_b                   18.2710(10)
_cell_length_c                   14.4742(7)
_cell_measurement_reflns_used    5590
_cell_measurement_temperature    120.00(14)
_cell_measurement_theta_max      21.1930
_cell_measurement_theta_min      3.0470
_cell_volume                     2872.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  22.00   1.00   15.00    --  -18.53 -99.00  30.00   47
  2  ω    -88.00  10.00   1.00   15.00    --  -18.53 -77.00 150.00   98
  3  ω    -89.00   4.00   1.00   15.00    --  -18.53 -37.00  60.00   93
  4  ω    -25.00  22.00   1.00   15.00    --  -18.53 -99.00 -90.00   47
  5  ω    -48.00  39.00   1.00   15.00    --   20.25 -57.00 -60.00   87
  6  ω    -48.00  39.00   1.00   15.00    --   20.25 -57.00-120.00   87
  7  ω    -48.00  39.00   1.00   15.00    --   20.25 -57.00   0.00   87
  8  ω    -93.00 -34.00   1.00   15.00    --  -18.53-179.00  30.00   59
  9  ω      2.00  89.00   1.00   15.00    --   20.25  57.00  30.00   87
 10  ω    -25.00  61.00   1.00   15.00    --   20.25 -99.00-180.00   86
 11  ω    -50.00  43.00   1.00   15.00    --   20.25 -37.00  30.00   93
 12  ω    -25.00  61.00   1.00   15.00    --   20.25 -99.00  30.00   86
 13  ω     -8.00  89.00   1.00   15.00    --   20.25  77.00 -60.00   97
 14  ω    -64.00  16.00   1.00   15.00    --  -18.53 109.00-160.00   80
 15  ω    -25.00  22.00   1.00   15.00    --  -18.53 -99.00-180.00   47
 16  ω    -87.00   0.00   1.00   15.00    --  -18.53 -57.00-150.00   87
 17  ω    -93.00 -34.00   1.00   15.00    --  -18.53-179.00  90.00   59
 18  ω    -25.00  57.00   1.00   15.00    --   20.25 -99.00 -60.00   82
 19  ω    -25.00  61.00   1.00   15.00    --   20.25 -99.00 150.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0339838000
_diffrn_orient_matrix_UB_12      -0.0331077000
_diffrn_orient_matrix_UB_13      -0.0055909000
_diffrn_orient_matrix_UB_21      -0.0477094000
_diffrn_orient_matrix_UB_22      0.0183160000
_diffrn_orient_matrix_UB_23      -0.0289086000
_diffrn_orient_matrix_UB_31      0.0288811000
_diffrn_orient_matrix_UB_32      -0.0086775000
_diffrn_orient_matrix_UB_33      -0.0396942000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1614
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            85016
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.839
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_description       needle
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0709
_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)+(0.0474P)²+1.7140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3757
_reflns_number_total             5866
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03291f2.cif
_cod_data_source_block           p17095_orth
_cod_depositor_comments
'Adding full bibliography for 7703018--7703028.cif.'
_cod_database_code               7703025
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C100 H100 Ce1 O5'
_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 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C242)=Sof(H24d)=Sof(H24e)=Sof(H24f)=Sof(C244)=Sof(H24j)=Sof(H24k)=
 Sof(H24l)=Sof(C246)=Sof(H24p)=Sof(H24q)=Sof(H24r)=1-FVAR(1)
 Sof(C241)=Sof(H24a)=Sof(H24b)=Sof(H24c)=Sof(C243)=Sof(H24g)=Sof(H24h)=
 Sof(H24i)=Sof(C245)=Sof(H24m)=Sof(H24n)=Sof(H24o)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C13(H13), C15(H15), C23(H23), C25(H25)
3.c Idealised Me refined as rotating group:
 C121(H12a,H12b,H12c), C122(H12d,H12e,H12f), C123(H12g,H12h,H12i), C141(H14a,
 H14b,H14c), C142(H14d,H14e,H14f), C143(H14g,H14h,H14i), C221(H22a,H22b,H22c),
 C222(H22d,H22e,H22f), C223(H22g,H22h,H22i), C241(H24a,H24b,H24c), C242(H24d,
 H24e,H24f), C243(H24g,H24h,H24i), C244(H24j,H24k,H24l), C245(H24m,H24n,H24o),
 C246(H24p,H24q,H24r)
;
_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 1.893
_oxdiff_exptl_absorpt_empirical_full_min 0.714
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.47901(14) 0.58281(9) 0.79574(10) 0.0254(4) Uani 1 1 d . . . .
O002 O 0.25402(16) 0.64185(9) 0.79790(12) 0.0330(4) Uani 1 1 d . . . .
C1 C 0.4039(2) 0.59924(13) 0.63120(15) 0.0210(5) Uani 1 1 d . . . .
H1 H 0.326691 0.621052 0.601967 0.025 Uiso 1 1 calc R . . .
C2 C 0.4553(2) 0.54908(13) 0.56240(15) 0.0205(5) Uani 1 1 d . . . .
C3 C 0.5758(2) 0.52431(14) 0.57717(16) 0.0250(6) Uani 1 1 d . . . .
H3 H 0.627888 0.540587 0.629002 0.030 Uiso 1 1 calc R . . .
C4 C 0.3800(2) 0.52435(13) 0.48408(16) 0.0242(6) Uani 1 1 d . . . .
H4 H 0.299044 0.540580 0.472496 0.029 Uiso 1 1 calc R . . .
C10 C 0.3816(2) 0.55866(13) 0.72635(16) 0.0222(5) Uani 1 1 d . . . .
C11 C 0.2578(2) 0.58833(13) 0.74798(16) 0.0231(5) Uani 1 1 d . . . .
C12 C 0.1472(2) 0.55010(13) 0.70109(16) 0.0229(5) Uani 1 1 d . . . .
C13 C 0.1631(2) 0.47934(13) 0.67884(16) 0.0245(6) Uani 1 1 d . . . .
H13 H 0.094326 0.453873 0.651170 0.029 Uiso 1 1 calc R . . .
C14 C 0.2800(2) 0.43939(13) 0.69482(16) 0.0236(5) Uani 1 1 d . . . .
C15 C 0.3834(2) 0.47738(13) 0.72010(15) 0.0241(6) Uani 1 1 d . . . .
H15 H 0.457619 0.452563 0.734001 0.029 Uiso 1 1 calc R . . .
C20 C 0.4912(2) 0.65902(13) 0.67069(16) 0.0227(5) Uani 1 1 d . . . .
C21 C 0.5299(2) 0.64568(13) 0.76383(16) 0.0220(5) Uani 1 1 d . . . .
C22 C 0.6140(2) 0.69053(14) 0.81784(16) 0.0247(6) Uani 1 1 d . . . .
C23 C 0.6536(2) 0.75077(14) 0.77063(17) 0.0278(6) Uani 1 1 d . . . .
H23 H 0.709741 0.782288 0.804006 0.033 Uiso 1 1 calc R . . .
C24 C 0.6155(2) 0.76746(14) 0.67689(17) 0.0275(6) Uani 1 1 d . . . .
C25 C 0.5332(2) 0.71937(13) 0.62633(17) 0.0252(6) Uani 1 1 d . . . .
H25 H 0.506868 0.727758 0.563497 0.030 Uiso 1 1 calc R . . .
C120 C 0.0247(2) 0.59022(14) 0.68409(17) 0.0274(6) Uani 1 1 d . . . .
C121 C 0.0430(2) 0.66040(14) 0.62839(18) 0.0348(7) Uani 1 1 d . . . .
H12A H 0.106430 0.689776 0.662238 0.052 Uiso 1 1 calc GR . . .
H12B H -0.032531 0.687637 0.619326 0.052 Uiso 1 1 calc GR . . .
H12C H 0.066555 0.647488 0.568912 0.052 Uiso 1 1 calc GR . . .
C122 C -0.0218(2) 0.60973(16) 0.77613(19) 0.0395(7) Uani 1 1 d . . . .
H12D H -0.033454 0.565718 0.810124 0.059 Uiso 1 1 calc GR . . .
H12E H -0.098617 0.635392 0.763599 0.059 Uiso 1 1 calc GR . . .
H12F H 0.037567 0.640315 0.812433 0.059 Uiso 1 1 calc GR . . .
C123 C -0.0745(2) 0.54446(15) 0.62616(19) 0.0359(7) Uani 1 1 d . . . .
H12G H -0.045834 0.530039 0.568957 0.054 Uiso 1 1 calc GR . . .
H12H H -0.148185 0.573009 0.612520 0.054 Uiso 1 1 calc GR . . .
H12I H -0.091585 0.501630 0.660666 0.054 Uiso 1 1 calc GR . . .
C140 C 0.2754(2) 0.35633(13) 0.68132(17) 0.0279(6) Uani 1 1 d . . . .
C141 C 0.1941(3) 0.32308(15) 0.7488(2) 0.0446(8) Uani 1 1 d . . . .
H14A H 0.193806 0.270747 0.742823 0.067 Uiso 1 1 calc GR . . .
H14B H 0.111660 0.341291 0.734336 0.067 Uiso 1 1 calc GR . . .
H14C H 0.225971 0.336352 0.811517 0.067 Uiso 1 1 calc GR . . .
C142 C 0.2230(3) 0.33801(16) 0.5813(2) 0.0477(8) Uani 1 1 d . . . .
H14D H 0.141843 0.358358 0.567724 0.072 Uiso 1 1 calc GR . . .
H14E H 0.218940 0.285839 0.573691 0.072 Uiso 1 1 calc GR . . .
H14F H 0.275137 0.358302 0.539469 0.072 Uiso 1 1 calc GR . . .
C143 C 0.4034(2) 0.32238(15) 0.6998(2) 0.0408(7) Uani 1 1 d . . . .
H14G H 0.455232 0.343386 0.658231 0.061 Uiso 1 1 calc GR . . .
H14H H 0.397571 0.270493 0.689800 0.061 Uiso 1 1 calc GR . . .
H14I H 0.438089 0.331904 0.763087 0.061 Uiso 1 1 calc GR . . .
C220 C 0.6548(2) 0.67518(15) 0.92139(16) 0.0286(6) Uani 1 1 d . . . .
C221 C 0.7130(2) 0.59877(16) 0.93432(18) 0.0394(7) Uani 1 1 d . . . .
H22A H 0.654239 0.562561 0.909382 0.059 Uiso 1 1 calc GR . . .
H22B H 0.736985 0.589645 0.999495 0.059 Uiso 1 1 calc GR . . .
H22C H 0.784145 0.596358 0.902174 0.059 Uiso 1 1 calc GR . . .
C222 C 0.5408(2) 0.67876(16) 0.97354(18) 0.0372(7) Uani 1 1 d . . . .
H22D H 0.504622 0.726601 0.966159 0.056 Uiso 1 1 calc GR . . .
H22E H 0.565160 0.669145 1.038557 0.056 Uiso 1 1 calc GR . . .
H22F H 0.481811 0.642777 0.948357 0.056 Uiso 1 1 calc GR . . .
C223 C 0.7492(2) 0.73141(17) 0.96414(18) 0.0425(8) Uani 1 1 d . . . .
H22G H 0.821082 0.729144 0.932834 0.064 Uiso 1 1 calc GR . . .
H22H H 0.771609 0.720817 1.029115 0.064 Uiso 1 1 calc GR . . .
H22I H 0.714090 0.779561 0.957301 0.064 Uiso 1 1 calc GR . . .
C240 C 0.6631(2) 0.83619(15) 0.63262(18) 0.0321(6) Uani 1 1 d . . . .
C241 C 0.6391(5) 0.9030(2) 0.6879(4) 0.0533(17) Uani 0.666(5) 1 d . P A 1
H24A H 0.552068 0.908430 0.688595 0.080 Uiso 0.666(5) 1 calc GR P A 1
H24B H 0.670506 0.945434 0.659784 0.080 Uiso 0.666(5) 1 calc GR P A 1
H24C H 0.679319 0.897877 0.750565 0.080 Uiso 0.666(5) 1 calc GR P A 1
C242 C 0.7482(12) 0.8872(6) 0.7063(8) 0.073(4) Uani 0.334(5) 1 d . P A 2
H24D H 0.708988 0.893442 0.761348 0.110 Uiso 0.334(5) 1 calc GR P A 2
H24E H 0.759257 0.934110 0.678757 0.110 Uiso 0.334(5) 1 calc GR P A 2
H24F H 0.826941 0.864293 0.722677 0.110 Uiso 0.334(5) 1 calc GR P A 2
C243 C 0.8012(4) 0.8270(3) 0.6285(4) 0.0428(13) Uani 0.666(5) 1 d . P A 1
H24G H 0.843127 0.819673 0.690291 0.064 Uiso 0.666(5) 1 calc GR P A 1
H24H H 0.832593 0.870239 0.602101 0.064 Uiso 0.666(5) 1 calc GR P A 1
H24I H 0.814447 0.785476 0.590465 0.064 Uiso 0.666(5) 1 calc GR P A 1
C244 C 0.7280(11) 0.8216(6) 0.5561(9) 0.074(4) Uani 0.334(5) 1 d . P A 2
H24J H 0.798974 0.792106 0.576577 0.111 Uiso 0.334(5) 1 calc GR P A 2
H24K H 0.753824 0.866884 0.531192 0.111 Uiso 0.334(5) 1 calc GR P A 2
H24L H 0.675285 0.795850 0.508682 0.111 Uiso 0.334(5) 1 calc GR P A 2
C245 C 0.6016(4) 0.8481(2) 0.5310(3) 0.0463(14) Uani 0.666(5) 1 d . P A 1
H24M H 0.619536 0.807197 0.493335 0.069 Uiso 0.666(5) 1 calc GR P A 1
H24N H 0.633027 0.892097 0.506619 0.069 Uiso 0.666(5) 1 calc GR P A 1
H24O H 0.514094 0.852312 0.530020 0.069 Uiso 0.666(5) 1 calc GR P A 1
C246 C 0.5497(9) 0.8897(6) 0.6011(8) 0.062(4) Uani 0.334(5) 1 d . P A 2
H24P H 0.488097 0.863906 0.560263 0.093 Uiso 0.334(5) 1 calc GR P A 2
H24Q H 0.577858 0.931090 0.568932 0.093 Uiso 0.334(5) 1 calc GR P A 2
H24R H 0.515185 0.906122 0.655030 0.093 Uiso 0.334(5) 1 calc GR P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 16 16 0.0313
-1 -16 -16 0.0313
-13 -9 9 0.1613
13 9 -9 0.1613
0 -18 15 0.0403
0 18 -15 0.0403
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_3
C21 O001 C10 108.49(17) .
C2 C1 C10 113.26(19) .
C20 C1 C2 114.49(18) .
C20 C1 C10 99.72(17) .
C3 C2 C1 121.6(2) .
C3 C2 C4 118.1(2) .
C4 C2 C1 120.2(2) .
C2 C3 C4 121.1(2) 3_666
C2 C4 C3 120.8(2) 3_666
O001 C10 C1 105.90(17) .
O001 C10 C11 110.22(18) .
O001 C10 C15 109.54(19) .
C11 C10 C1 104.50(18) .
C15 C10 C1 113.74(18) .
C15 C10 C11 112.65(19) .
O002 C11 C10 120.3(2) .
O002 C11 C12 124.0(2) .
C12 C11 C10 115.6(2) .
C11 C12 C120 119.8(2) .
C13 C12 C11 116.0(2) .
C13 C12 C120 124.2(2) .
C12 C13 C14 125.2(2) .
C13 C14 C140 117.4(2) .
C15 C14 C13 118.4(2) .
C15 C14 C140 124.2(2) .
C14 C15 C10 121.1(2) .
C21 C20 C1 109.8(2) .
C21 C20 C25 121.0(2) .
C25 C20 C1 129.2(2) .
O001 C21 C22 124.5(2) .
C20 C21 O001 112.8(2) .
C20 C21 C22 122.7(2) .
C21 C22 C23 114.5(2) .
C21 C22 C220 121.8(2) .
C23 C22 C220 123.6(2) .
C22 C23 C24 125.0(2) .
C23 C24 C240 120.6(2) .
C25 C24 C23 117.5(2) .
C25 C24 C240 121.9(2) .
C20 C25 C24 119.3(2) .
C12 C120 C121 108.2(2) .
C12 C120 C122 111.0(2) .
C12 C120 C123 111.9(2) .
C122 C120 C121 110.1(2) .
C122 C120 C123 108.1(2) .
C123 C120 C121 107.4(2) .
C14 C140 C141 108.9(2) .
C142 C140 C14 109.9(2) .
C142 C140 C141 109.9(2) .
C142 C140 C143 107.5(2) .
C143 C140 C14 111.5(2) .
C143 C140 C141 109.0(2) .
C22 C220 C221 110.4(2) .
C22 C220 C222 108.6(2) .
C221 C220 C222 109.2(2) .
C223 C220 C22 111.6(2) .
C223 C220 C221 108.3(2) .
C223 C220 C222 108.7(2) .
C24 C240 C242 113.3(4) .
C24 C240 C245 112.5(2) .
C24 C240 C246 109.0(4) .
C241 C240 C24 110.5(2) .
C241 C240 C243 110.6(3) .
C241 C240 C245 107.9(3) .
C243 C240 C24 108.6(3) .
C243 C240 C245 106.7(3) .
C244 C240 C24 113.9(5) .
C244 C240 C242 108.6(7) .
C244 C240 C246 110.0(7) .
C246 C240 C242 101.3(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O001 C10 1.436(3) .
O001 C21 1.383(3) .
O002 C11 1.220(3) .
C1 C2 1.515(3) .
C1 C10 1.611(3) .
C1 C20 1.513(3) .
C2 C3 1.386(3) .
C2 C4 1.387(3) .
C3 C4 1.387(3) 3_666
C10 C11 1.531(3) .
C10 C15 1.488(3) .
C11 C12 1.483(3) .
C12 C13 1.349(3) .
C12 C120 1.521(3) .
C13 C14 1.466(3) .
C14 C15 1.338(3) .
C14 C140 1.530(3) .
C20 C21 1.381(3) .
C20 C25 1.385(3) .
C21 C22 1.394(3) .
C22 C23 1.395(3) .
C22 C220 1.533(3) .
C23 C24 1.400(3) .
C24 C25 1.395(3) .
C24 C240 1.532(4) .
C120 C121 1.542(3) .
C120 C122 1.529(3) .
C120 C123 1.531(3) .
C140 C141 1.531(3) .
C140 C142 1.523(4) .
C140 C143 1.525(4) .
C220 C221 1.536(4) .
C220 C222 1.543(3) .
C220 C223 1.530(4) .
C240 C241 1.501(5) .
C240 C242 1.617(11) .
C240 C243 1.532(5) .
C240 C244 1.419(11) .
C240 C245 1.551(5) .
C240 C246 1.599(10) .
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
1.0011 15.9915 15.9955 -0.6529 -0.2173 -0.7448
-1.0011 -15.9915 -15.9955 0.6529 0.2173 0.7448
-12.9979 -8.9887 8.9976 0.6890 0.1954 -0.6545
12.9979 8.9887 -8.9976 -0.6890 -0.1954 0.6545
-0.0033 -17.9969 14.9949 0.5121 -0.7630 -0.4391
0.0033 17.9969 -14.9949 -0.5121 0.7630 0.4391
