#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:51:35 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/93/1559359.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_1559359
loop_
_publ_author_name
'Mamada, Masashi'
'Nakamura, Ryota'
'Adachi, Chihaya'
_publ_section_title
;
 Synthesis, crystal structure and charge transport characteristics of
 stable peri-tetracene analogues.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              552
_journal_page_last               558
_journal_paper_doi               10.1039/d0sc04699j
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C H2 Cl2, C64 H56 Si2'
_chemical_formula_sum            'C65 H58 Cl2 Si2'
_chemical_formula_weight         966.19
_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     dual
_audit_creation_date             2020-07-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-08-25 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                92.613(2)
_cell_angle_beta                 102.408(2)
_cell_angle_gamma                104.007(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6467(3)
_cell_length_b                   13.8960(4)
_cell_length_c                   16.8565(4)
_cell_measurement_reflns_used    22077
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.1020
_cell_measurement_theta_min      2.4200
_cell_volume                     2571.41(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.999
_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    -23.00   3.00   0.50    1.00    --    5.00  45.00  90.00   52
  2  ω     15.00  40.00   0.50    1.00    --    5.00  45.00 150.00   50
  3  ω    -44.00  -9.00   0.50    1.00    --    5.00  45.00 150.00   70
  4  ω    -99.00  79.00   0.50    1.00    --  -10.30  45.00  60.00  356
  5  ω    -66.00  61.00   0.50    1.00    --  -10.30  45.00   0.00  254
  6  ω    -99.00  79.00   0.50    1.00    --  -10.30  45.00 120.00  356
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0140108000
_diffrn_orient_matrix_UB_12      -0.0041859000
_diffrn_orient_matrix_UB_13      -0.0387284000
_diffrn_orient_matrix_UB_21      0.0629365000
_diffrn_orient_matrix_UB_22      0.0125151000
_diffrn_orient_matrix_UB_23      0.0191280000
_diffrn_orient_matrix_UB_31      -0.0029711000
_diffrn_orient_matrix_UB_32      -0.0512163000
_diffrn_orient_matrix_UB_33      0.0032326000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44915
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.071
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              FR-E+
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         11784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0464
_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)+(0.0663P)²+1.9235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9808
_reflns_number_total             11784
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04699j2.cif
_cod_data_source_block           TBP5
_cod_depositor_comments
;Adding full bibliography for 1559358--1559359.cif.

 Adding full bibliography for 1559358--1559359.cif.
;
_cod_database_code               1559359
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     '100K TBP-MT_1'
_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.
;
_shelx_estimated_absorpt_t_max   0.977
_shelx_estimated_absorpt_t_min   0.946
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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:
 C65(H65A,H65B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16),
 C21(H21), C23(H23), C36(H36), C37(H37), C38(H38), C39(H39), C45(H45), C46(H46),
  C47(H47), C48(H48), C53(H53), C55(H55)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C57(H57A,H57B,H57C), C58(H58A,
 H58B,H58C), C59(H59A,H59B,H59C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C),
 C64(H64A,H64B,H64C)
;
_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 1.149
_oxdiff_exptl_absorpt_empirical_full_min 0.895
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
Cl1 Cl 0.27512(7) 0.58875(6) 1.11193(4) 0.05323(18) Uani 1 1 d . . . . .
Cl2 Cl 0.09877(5) 0.66818(4) 1.17616(3) 0.03558(13) Uani 1 1 d . . . . .
C65 C 0.2499(2) 0.65832(19) 1.19216(15) 0.0411(5) Uani 1 1 d . . . . .
H65A H 0.305347 0.726086 1.199547 0.049 Uiso 1 1 calc R U . . .
H65B H 0.269803 0.626861 1.243106 0.049 Uiso 1 1 calc R U . . .
Si1 Si 0.25353(4) 1.06364(3) 1.11863(3) 0.01467(11) Uani 1 1 d . . . . .
Si2 Si 0.16009(4) 0.22144(3) 0.45672(3) 0.01561(11) Uani 1 1 d . . . . .
C1 C 0.29106(14) 0.84821(11) 0.75700(9) 0.0113(3) Uani 1 1 d . . . . .
C2 C 0.32320(14) 0.87234(11) 0.68243(9) 0.0114(3) Uani 1 1 d . . . . .
C3 C 0.38683(14) 0.97156(12) 0.67680(9) 0.0123(3) Uani 1 1 d . . . . .
C4 C 0.45542(15) 0.99680(12) 0.61642(10) 0.0156(3) Uani 1 1 d . . . . .
H4 H 0.461571 0.945166 0.579907 0.019 Uiso 1 1 calc R U . . .
C5 C 0.51203(16) 1.09287(13) 0.60999(10) 0.0178(3) Uani 1 1 d . . . . .
H5 H 0.558873 1.107635 0.570304 0.021 Uiso 1 1 calc R U . . .
C6 C 0.50110(16) 1.17104(12) 0.66261(10) 0.0176(3) Uani 1 1 d . . . . .
H6 H 0.535660 1.238473 0.655532 0.021 Uiso 1 1 calc R U . . .
C7 C 0.44143(16) 1.14979(12) 0.72304(10) 0.0157(3) Uani 1 1 d . . . . .
H7 H 0.435940 1.203021 0.758239 0.019 Uiso 1 1 calc R U . . .
C8 C 0.38641(14) 1.04924(12) 0.73526(10) 0.0125(3) Uani 1 1 d . . . . .
C9 C 0.33183(14) 1.02709(12) 0.80151(9) 0.0118(3) Uani 1 1 d . . . . .
C10 C 0.29021(14) 0.92622(12) 0.81620(9) 0.0115(3) Uani 1 1 d . . . . .
C11 C 0.24449(14) 0.89695(12) 0.88584(9) 0.0124(3) Uani 1 1 d . . . . .
C12 C 0.19179(14) 0.79476(12) 0.89212(9) 0.0128(3) Uani 1 1 d . . . . .
C13 C 0.12975(16) 0.76562(13) 0.95506(10) 0.0162(3) Uani 1 1 d . . . . .
H13 H 0.127038 0.815131 0.994884 0.019 Uiso 1 1 calc R U . . .
C14 C 0.07452(16) 0.66854(14) 0.95917(11) 0.0196(4) Uani 1 1 d . . . . .
H14 H 0.033154 0.650998 1.001331 0.024 Uiso 1 1 calc R U . . .
C15 C 0.07831(16) 0.59383(13) 0.90124(11) 0.0194(4) Uani 1 1 d . . . . .
H15 H 0.037736 0.526292 0.903586 0.023 Uiso 1 1 calc R U . . .
C16 C 0.13984(16) 0.61803(12) 0.84195(10) 0.0158(3) Uani 1 1 d . . . . .
H16 H 0.142499 0.566631 0.803778 0.019 Uiso 1 1 calc R U . . .
C17 C 0.20056(14) 0.71871(12) 0.83562(9) 0.0124(3) Uani 1 1 d . . . . .
C18 C 0.26183(14) 0.74682(11) 0.77229(9) 0.0113(3) Uani 1 1 d . . . . .
C19 C 0.31345(14) 1.11105(11) 0.85140(9) 0.0116(3) Uani 1 1 d . . . . .
C20 C 0.40807(15) 1.17029(12) 0.91264(10) 0.0142(3) Uani 1 1 d . . . . .
C21 C 0.38614(16) 1.24880(12) 0.95596(10) 0.0171(3) Uani 1 1 d . . . . .
H21 H 0.450672 1.289891 0.997011 0.021 Uiso 1 1 calc R U . . .
C22 C 0.27310(17) 1.26901(12) 0.94113(11) 0.0186(3) Uani 1 1 d . . . . .
C23 C 0.18033(16) 1.20948(13) 0.88001(11) 0.0187(3) Uani 1 1 d . . . . .
H23 H 0.102289 1.222406 0.869242 0.022 Uiso 1 1 calc R U . . .
C24 C 0.19891(15) 1.13138(12) 0.83419(10) 0.0151(3) Uani 1 1 d . . . . .
C25 C 0.52935(16) 1.14707(14) 0.93530(11) 0.0214(4) Uani 1 1 d . . . . .
H25A H 0.520684 1.084680 0.961009 0.032 Uiso 1 1 calc R U . . .
H25B H 0.586864 1.201353 0.973649 0.032 Uiso 1 1 calc R U . . .
H25C H 0.559812 1.140005 0.886063 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2505(2) 1.35380(14) 0.98956(13) 0.0280(4) Uani 1 1 d . . . . .
H26A H 0.325754 1.388550 1.029103 0.042 Uiso 1 1 calc R U . . .
H26B H 0.187091 1.327371 1.018612 0.042 Uiso 1 1 calc R U . . .
H26C H 0.223954 1.400537 0.952417 0.042 Uiso 1 1 calc R U . . .
C27 C 0.09637(16) 1.06889(14) 0.76808(11) 0.0218(4) Uani 1 1 d . . . . .
H27A H 0.121764 1.069304 0.716286 0.033 Uiso 1 1 calc R U . . .
H27B H 0.025390 1.096350 0.762496 0.033 Uiso 1 1 calc R U . . .
H27C H 0.075115 1.000290 0.782371 0.033 Uiso 1 1 calc R U . . .
C28 C 0.25088(15) 0.96480(12) 0.95364(10) 0.0136(3) Uani 1 1 d . . . . .
C29 C 0.25281(15) 1.00845(12) 1.01770(10) 0.0158(3) Uani 1 1 d . . . . .
C30 C 0.39520(17) 1.16386(14) 1.15693(11) 0.0236(4) Uani 1 1 d . . . . .
H30A H 0.464677 1.140820 1.147320 0.035 Uiso 1 1 calc R U . . .
H30B H 0.406227 1.180943 1.215603 0.035 Uiso 1 1 calc R U . . .
H30C H 0.389701 1.222863 1.128132 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2503(2) 0.96327(15) 1.18836(12) 0.0290(4) Uani 1 1 d . . . . .
H31A H 0.181098 0.906214 1.164865 0.043 Uiso 1 1 calc R U . . .
H31B H 0.242144 0.988514 1.241553 0.043 Uiso 1 1 calc R U . . .
H31C H 0.326098 0.942287 1.195346 0.043 Uiso 1 1 calc R U . . .
C32 C 0.11441(18) 1.10922(15) 1.10881(13) 0.0270(4) Uani 1 1 d . . . . .
H32A H 0.117143 1.161935 1.072043 0.041 Uiso 1 1 calc R U . . .
H32B H 0.110227 1.135822 1.162668 0.041 Uiso 1 1 calc R U . . .
H32C H 0.042420 1.053959 1.086537 0.041 Uiso 1 1 calc R U . . .
C33 C 0.28187(14) 0.69477(11) 0.63627(9) 0.0110(3) Uani 1 1 d . . . . .
C34 C 0.28688(14) 0.79339(11) 0.61597(9) 0.0112(3) Uani 1 1 d . . . . .
C35 C 0.24734(14) 0.80856(12) 0.53267(9) 0.0120(3) Uani 1 1 d . . . . .
C36 C 0.21728(15) 0.89787(12) 0.50765(10) 0.0143(3) Uani 1 1 d . . . . .
H36 H 0.225052 0.950570 0.547972 0.017 Uiso 1 1 calc R U . . .
C37 C 0.17764(16) 0.90954(12) 0.42730(10) 0.0168(3) Uani 1 1 d . . . . .
H37 H 0.157554 0.969601 0.412421 0.020 Uiso 1 1 calc R U . . .
C38 C 0.16639(16) 0.83277(13) 0.36626(10) 0.0168(3) Uani 1 1 d . . . . .
H38 H 0.142062 0.842156 0.310259 0.020 Uiso 1 1 calc R U . . .
C39 C 0.19040(15) 0.74541(12) 0.38770(10) 0.0148(3) Uani 1 1 d . . . . .
H39 H 0.182395 0.694242 0.345997 0.018 Uiso 1 1 calc R U . . .
C40 C 0.22740(14) 0.72815(12) 0.47123(9) 0.0121(3) Uani 1 1 d . . . . .
C41 C 0.24406(14) 0.63431(12) 0.49159(9) 0.0111(3) Uani 1 1 d . . . . .
C42 C 0.26622(14) 0.61450(11) 0.57436(9) 0.0113(3) Uani 1 1 d . . . . .
C43 C 0.27234(14) 0.51883(12) 0.60011(10) 0.0121(3) Uani 1 1 d . . . . .
C44 C 0.31092(14) 0.50836(12) 0.68439(10) 0.0128(3) Uani 1 1 d . . . . .
C45 C 0.33593(16) 0.41804(12) 0.71172(10) 0.0165(3) Uani 1 1 d . . . . .
H45 H 0.320942 0.361861 0.673105 0.020 Uiso 1 1 calc R U . . .
C46 C 0.38095(17) 0.41125(13) 0.79231(11) 0.0201(4) Uani 1 1 d . . . . .
H46 H 0.396856 0.350550 0.809283 0.024 Uiso 1 1 calc R U . . .
C47 C 0.40401(17) 0.49375(13) 0.85058(10) 0.0195(4) Uani 1 1 d . . . . .
H47 H 0.440434 0.489912 0.906059 0.023 Uiso 1 1 calc R U . . .
C48 C 0.37428(16) 0.57894(12) 0.82763(10) 0.0160(3) Uani 1 1 d . . . . .
H48 H 0.387409 0.633126 0.867816 0.019 Uiso 1 1 calc R U . . .
C49 C 0.32380(14) 0.58825(12) 0.74434(10) 0.0128(3) Uani 1 1 d . . . . .
C50 C 0.29001(14) 0.67561(11) 0.71903(9) 0.0112(3) Uani 1 1 d . . . . .
C51 C 0.24657(15) 0.56209(11) 0.42430(9) 0.0120(3) Uani 1 1 d . . . . .
C52 C 0.14034(15) 0.50436(12) 0.37141(10) 0.0153(3) Uani 1 1 d . . . . .
C53 C 0.15028(17) 0.44261(13) 0.30754(10) 0.0191(3) Uani 1 1 d . . . . .
H53 H 0.078214 0.403389 0.271309 0.023 Uiso 1 1 calc R U . . .
C54 C 0.26238(18) 0.43644(13) 0.29501(10) 0.0204(4) Uani 1 1 d . . . . .
C55 C 0.36644(17) 0.49470(13) 0.34783(11) 0.0193(4) Uani 1 1 d . . . . .
H55 H 0.443740 0.491461 0.339784 0.023 Uiso 1 1 calc R U . . .
C56 C 0.36073(15) 0.55789(12) 0.41242(10) 0.0145(3) Uani 1 1 d . . . . .
C57 C 0.01714(16) 0.50554(15) 0.38408(12) 0.0246(4) Uani 1 1 d . . . . .
H57A H 0.013342 0.491733 0.440087 0.037 Uiso 1 1 calc R U . . .
H57B H -0.045308 0.454433 0.345532 0.037 Uiso 1 1 calc R U . . .
H57C H 0.002850 0.571240 0.374908 0.037 Uiso 1 1 calc R U . . .
C58 C 0.2704(2) 0.36802(16) 0.22583(12) 0.0335(5) Uani 1 1 d . . . . .
H58A H 0.347973 0.393262 0.210501 0.050 Uiso 1 1 calc R U . . .
H58B H 0.203054 0.365176 0.178814 0.050 Uiso 1 1 calc R U . . .
H58C H 0.265541 0.301038 0.243090 0.050 Uiso 1 1 calc R U . . .
C59 C 0.47484(15) 0.61968(14) 0.46889(11) 0.0195(4) Uani 1 1 d . . . . .
H59A H 0.467769 0.687962 0.477963 0.029 Uiso 1 1 calc R U . . .
H59B H 0.544230 0.620496 0.444535 0.029 Uiso 1 1 calc R U . . .
H59C H 0.487253 0.591063 0.521160 0.029 Uiso 1 1 calc R U . . .
C60 C 0.23690(15) 0.43015(12) 0.54542(10) 0.0129(3) Uani 1 1 d . . . . .
C61 C 0.20692(15) 0.34903(12) 0.50714(10) 0.0157(3) Uani 1 1 d . . . . .
C62 C 0.13467(18) 0.13964(13) 0.53944(12) 0.0223(4) Uani 1 1 d . . . . .
H62A H 0.212355 0.145448 0.578372 0.033 Uiso 1 1 calc R U . . .
H62B H 0.100279 0.070247 0.515587 0.033 Uiso 1 1 calc R U . . .
H62C H 0.078032 0.160266 0.567802 0.033 Uiso 1 1 calc R U . . .
C63 C 0.28280(18) 0.19587(14) 0.41073(12) 0.0246(4) Uani 1 1 d . . . . .
H63A H 0.315922 0.253354 0.383378 0.037 Uiso 1 1 calc R U . . .
H63B H 0.249341 0.136763 0.370852 0.037 Uiso 1 1 calc R U . . .
H63C H 0.347732 0.184016 0.453754 0.037 Uiso 1 1 calc R U . . .
C64 C 0.01929(18) 0.20479(15) 0.37590(12) 0.0258(4) Uani 1 1 d . . . . .
H64A H -0.039334 0.232022 0.397439 0.039 Uiso 1 1 calc R U . . .
H64B H -0.015899 0.133613 0.358053 0.039 Uiso 1 1 calc R U . . .
H64C H 0.038570 0.239922 0.329401 0.039 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
10 -15 10 0.0651
-12 1 -11 0.0420
0 -17 13 0.0637
0 16 -14 0.0443
-5 2 23 0.0960
14 -1 -16 0.0720
-15 1 -2 0.0615
6 1 -23 0.0726
16 0 -1 0.0526
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
Cl1 C65 Cl2 113.09(13) . . ?
Cl1 C65 H65A 109.0 . . ?
Cl1 C65 H65B 109.0 . . ?
Cl2 C65 H65A 109.0 . . ?
Cl2 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
C29 Si1 C30 109.58(8) . . ?
C29 Si1 C31 107.36(8) . . ?
C29 Si1 C32 107.80(9) . . ?
C30 Si1 C31 108.96(10) . . ?
C30 Si1 C32 112.77(9) . . ?
C32 Si1 C31 110.22(10) . . ?
C61 Si2 C62 105.13(8) . . ?
C61 Si2 C63 110.05(8) . . ?
C61 Si2 C64 109.82(8) . . ?
C63 Si2 C62 110.68(9) . . ?
C64 Si2 C62 111.57(9) . . ?
C64 Si2 C63 109.51(9) . . ?
C2 C1 C10 120.15(14) . . ?
C18 C1 C2 118.74(14) . . ?
C18 C1 C10 121.11(14) . . ?
C1 C2 C34 117.41(14) . . ?
C3 C2 C1 118.61(14) . . ?
C3 C2 C34 123.98(14) . . ?
C2 C3 C4 122.45(14) . . ?
C2 C3 C8 119.10(14) . . ?
C4 C3 C8 118.41(14) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.60(15) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.90(15) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.17(15) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.83(15) . . ?
C8 C7 H7 119.1 . . ?
C3 C8 C7 117.55(14) . . ?
C9 C8 C3 120.79(14) . . ?
C9 C8 C7 121.65(14) . . ?
C8 C9 C10 119.62(14) . . ?
C8 C9 C19 118.35(14) . . ?
C10 C9 C19 121.93(14) . . ?
C9 C10 C1 118.83(14) . . ?
C9 C10 C11 123.61(14) . . ?
C11 C10 C1 117.54(14) . . ?
C12 C11 C10 120.51(14) . . ?
C12 C11 C28 115.70(14) . . ?
C28 C11 C10 123.77(15) . . ?
C11 C12 C13 121.10(15) . . ?
C11 C12 C17 120.51(14) . . ?
C17 C12 C13 118.39(15) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.36(16) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.29(16) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.21(16) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.64(16) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C12 117.99(14) . . ?
C18 C17 C12 118.95(14) . . ?
C18 C17 C16 122.91(15) . . ?
C1 C18 C17 119.16(14) . . ?
C1 C18 C50 117.65(14) . . ?
C17 C18 C50 123.10(14) . . ?
C20 C19 C9 121.42(14) . . ?
C20 C19 C24 120.15(15) . . ?
C24 C19 C9 118.41(14) . . ?
C19 C20 C25 121.28(15) . . ?
C21 C20 C19 118.80(15) . . ?
C21 C20 C25 119.83(15) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 122.04(16) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C23 118.33(16) . . ?
C21 C22 C26 121.31(17) . . ?
C23 C22 C26 120.36(17) . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.53(16) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C27 120.86(15) . . ?
C23 C24 C19 119.13(16) . . ?
C23 C24 C27 120.00(16) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C11 169.25(17) . . ?
C28 C29 Si1 174.78(15) . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C42 121.16(14) . . ?
C34 C33 C50 118.69(14) . . ?
C50 C33 C42 120.14(14) . . ?
C33 C34 C2 117.65(14) . . ?
C33 C34 C35 118.64(14) . . ?
C35 C34 C2 123.52(14) . . ?
C34 C35 C36 123.07(14) . . ?
C34 C35 C40 118.79(14) . . ?
C36 C35 C40 117.95(14) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.69(15) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.23(15) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.85(15) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 121.93(15) . . ?
C40 C39 H39 119.0 . . ?
C35 C40 C39 118.05(14) . . ?
C41 C40 C35 121.46(14) . . ?
C41 C40 C39 120.49(14) . . ?
C40 C41 C42 119.80(14) . . ?
C40 C41 C51 117.63(14) . . ?
C42 C41 C51 122.41(14) . . ?
C41 C42 C33 118.31(14) . . ?
C41 C42 C43 123.66(14) . . ?
C43 C42 C33 118.02(14) . . ?
C44 C43 C42 119.96(14) . . ?
C44 C43 C60 116.67(14) . . ?
C60 C43 C42 123.33(14) . . ?
C43 C44 C45 121.65(15) . . ?
C43 C44 C49 120.19(14) . . ?
C49 C44 C45 118.15(14) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.06(16) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.38(15) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.23(16) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.15(16) . . ?
C49 C48 H48 119.4 . . ?
C44 C49 C48 118.60(14) . . ?
C50 C49 C44 119.12(14) . . ?
C50 C49 C48 122.24(15) . . ?
C33 C50 C18 117.28(14) . . ?
C33 C50 C49 118.59(14) . . ?
C49 C50 C18 124.12(14) . . ?
C52 C51 C41 122.16(14) . . ?
C52 C51 C56 120.31(15) . . ?
C56 C51 C41 117.42(14) . . ?
C51 C52 C57 121.32(15) . . ?
C53 C52 C51 118.76(16) . . ?
C53 C52 C57 119.89(16) . . ?
C52 C53 H53 119.0 . . ?
C52 C53 C54 121.98(16) . . ?
C54 C53 H53 119.0 . . ?
C53 C54 C58 120.84(18) . . ?
C55 C54 C53 118.31(16) . . ?
C55 C54 C58 120.85(18) . . ?
C54 C55 H55 119.2 . . ?
C54 C55 C56 121.64(16) . . ?
C56 C55 H55 119.2 . . ?
C51 C56 C59 120.52(15) . . ?
C55 C56 C51 119.00(16) . . ?
C55 C56 C59 120.49(15) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C43 172.29(17) . . ?
C60 C61 Si2 175.35(15) . . ?
Si2 C62 H62A 109.5 . . ?
Si2 C62 H62B 109.5 . . ?
Si2 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si2 C63 H63A 109.5 . . ?
Si2 C63 H63B 109.5 . . ?
Si2 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si2 C64 H64A 109.5 . . ?
Si2 C64 H64B 109.5 . . ?
Si2 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
Cl1 C65 1.744(3) . ?
Cl2 C65 1.762(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
Si1 C29 1.8316(17) . ?
Si1 C30 1.851(2) . ?
Si1 C31 1.8632(19) . ?
Si1 C32 1.856(2) . ?
Si2 C61 1.8325(17) . ?
Si2 C62 1.8663(19) . ?
Si2 C63 1.8620(19) . ?
Si2 C64 1.851(2) . ?
C1 C2 1.419(2) . ?
C1 C10 1.443(2) . ?
C1 C18 1.416(2) . ?
C2 C3 1.417(2) . ?
C2 C34 1.448(2) . ?
C3 C4 1.429(2) . ?
C3 C8 1.430(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.359(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.356(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.433(2) . ?
C8 C9 1.410(2) . ?
C9 C10 1.420(2) . ?
C9 C19 1.491(2) . ?
C10 C11 1.426(2) . ?
C11 C12 1.423(2) . ?
C11 C28 1.425(2) . ?
C12 C13 1.428(2) . ?
C12 C17 1.427(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.359(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.408(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.359(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.427(2) . ?
C17 C18 1.425(2) . ?
C18 C50 1.448(2) . ?
C19 C20 1.397(2) . ?
C19 C24 1.403(2) . ?
C20 C21 1.390(2) . ?
C20 C25 1.498(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 C23 1.387(3) . ?
C22 C26 1.510(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(2) . ?
C24 C27 1.503(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.207(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
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 C34 1.418(2) . ?
C33 C42 1.442(2) . ?
C33 C50 1.419(2) . ?
C34 C35 1.423(2) . ?
C35 C36 1.427(2) . ?
C35 C40 1.428(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.364(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.410(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.358(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.430(2) . ?
C40 C41 1.411(2) . ?
C41 C42 1.415(2) . ?
C41 C51 1.490(2) . ?
C42 C43 1.430(2) . ?
C43 C44 1.420(2) . ?
C43 C60 1.423(2) . ?
C44 C45 1.430(2) . ?
C44 C49 1.424(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.363(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.409(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.361(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.426(2) . ?
C49 C50 1.420(2) . ?
C51 C52 1.396(2) . ?
C51 C56 1.401(2) . ?
C52 C53 1.388(2) . ?
C52 C57 1.499(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(3) . ?
C54 C55 1.383(3) . ?
C54 C58 1.504(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.390(2) . ?
C56 C59 1.496(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.206(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
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
C1 C2 C3 C4 159.99(15) . . . . ?
C1 C2 C3 C8 -17.7(2) . . . . ?
C1 C2 C34 C33 -32.1(2) . . . . ?
C1 C2 C34 C35 142.85(16) . . . . ?
C1 C10 C11 C12 -5.6(2) . . . . ?
C1 C10 C11 C28 172.51(15) . . . . ?
C1 C18 C50 C33 -32.8(2) . . . . ?
C1 C18 C50 C49 147.79(16) . . . . ?
C2 C1 C10 C9 -5.3(2) . . . . ?
C2 C1 C10 C11 173.31(14) . . . . ?
C2 C1 C18 C17 -164.25(14) . . . . ?
C2 C1 C18 C50 12.3(2) . . . . ?
C2 C3 C4 C5 177.44(16) . . . . ?
C2 C3 C8 C7 -173.99(15) . . . . ?
C2 C3 C8 C9 5.0(2) . . . . ?
C2 C34 C35 C36 -12.4(2) . . . . ?
C2 C34 C35 C40 172.69(14) . . . . ?
C3 C2 C34 C33 148.77(15) . . . . ?
C3 C2 C34 C35 -36.2(2) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
C3 C8 C9 C10 7.8(2) . . . . ?
C3 C8 C9 C19 -168.78(14) . . . . ?
C4 C3 C8 C7 8.2(2) . . . . ?
C4 C3 C8 C9 -172.85(15) . . . . ?
C4 C5 C6 C7 4.6(3) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C6 C7 C8 C3 -5.5(2) . . . . ?
C6 C7 C8 C9 175.53(16) . . . . ?
C7 C8 C9 C10 -173.25(15) . . . . ?
C7 C8 C9 C19 10.1(2) . . . . ?
C8 C3 C4 C5 -4.8(2) . . . . ?
C8 C9 C10 C1 -7.6(2) . . . . ?
C8 C9 C10 C11 173.87(15) . . . . ?
C8 C9 C19 C20 -81.03(19) . . . . ?
C8 C9 C19 C24 97.38(18) . . . . ?
C9 C10 C11 C12 172.95(15) . . . . ?
C9 C10 C11 C28 -9.0(2) . . . . ?
C9 C19 C20 C21 178.65(14) . . . . ?
C9 C19 C20 C25 -4.9(2) . . . . ?
C9 C19 C24 C23 -179.89(14) . . . . ?
C9 C19 C24 C27 1.1(2) . . . . ?
C10 C1 C2 C3 18.0(2) . . . . ?
C10 C1 C2 C34 -161.15(14) . . . . ?
C10 C1 C18 C17 16.7(2) . . . . ?
C10 C1 C18 C50 -166.82(14) . . . . ?
C10 C9 C19 C20 102.44(19) . . . . ?
C10 C9 C19 C24 -79.16(19) . . . . ?
C10 C11 C12 C13 -170.68(15) . . . . ?
C10 C11 C12 C17 9.7(2) . . . . ?
C10 C11 C28 C29 -162.3(9) . . . . ?
C11 C12 C13 C14 176.99(16) . . . . ?
C11 C12 C17 C16 -176.37(15) . . . . ?
C11 C12 C17 C18 -0.6(2) . . . . ?
C12 C11 C28 C29 15.9(10) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C12 C17 C18 C1 -12.3(2) . . . . ?
C12 C17 C18 C50 171.35(14) . . . . ?
C13 C12 C17 C16 4.0(2) . . . . ?
C13 C12 C17 C18 179.75(15) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C15 C16 C17 C12 -2.0(2) . . . . ?
C15 C16 C17 C18 -177.53(16) . . . . ?
C16 C17 C18 C1 163.19(15) . . . . ?
C16 C17 C18 C50 -13.1(2) . . . . ?
C17 C12 C13 C14 -3.4(2) . . . . ?
C17 C18 C50 C33 143.56(15) . . . . ?
C17 C18 C50 C49 -35.8(2) . . . . ?
C18 C1 C2 C3 -161.12(14) . . . . ?
C18 C1 C2 C34 19.7(2) . . . . ?
C18 C1 C10 C9 173.79(14) . . . . ?
C18 C1 C10 C11 -7.6(2) . . . . ?
C19 C9 C10 C1 168.87(14) . . . . ?
C19 C9 C10 C11 -9.6(2) . . . . ?
C19 C20 C21 C22 1.0(2) . . . . ?
C20 C19 C24 C23 -1.5(2) . . . . ?
C20 C19 C24 C27 179.54(15) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
C20 C21 C22 C26 179.18(16) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C23 C24 C19 1.4(2) . . . . ?
C22 C23 C24 C27 -179.60(16) . . . . ?
C24 C19 C20 C21 0.3(2) . . . . ?
C24 C19 C20 C25 176.76(15) . . . . ?
C25 C20 C21 C22 -175.49(16) . . . . ?
C26 C22 C23 C24 179.58(16) . . . . ?
C28 C11 C12 C13 11.1(2) . . . . ?
C28 C11 C12 C17 -168.51(14) . . . . ?
C33 C34 C35 C36 162.53(15) . . . . ?
C33 C34 C35 C40 -12.4(2) . . . . ?
C33 C42 C43 C44 -9.3(2) . . . . ?
C33 C42 C43 C60 168.19(15) . . . . ?
C34 C2 C3 C4 -20.9(2) . . . . ?
C34 C2 C3 C8 161.35(15) . . . . ?
C34 C33 C42 C41 -6.1(2) . . . . ?
C34 C33 C42 C43 174.79(14) . . . . ?
C34 C33 C50 C18 20.4(2) . . . . ?
C34 C33 C50 C49 -160.18(15) . . . . ?
C34 C35 C36 C37 -178.88(16) . . . . ?
C34 C35 C40 C39 -178.57(14) . . . . ?
C34 C35 C40 C41 1.1(2) . . . . ?
C35 C36 C37 C38 -0.6(3) . . . . ?
C35 C40 C41 C42 8.0(2) . . . . ?
C35 C40 C41 C51 -167.56(14) . . . . ?
C36 C35 C40 C39 6.3(2) . . . . ?
C36 C35 C40 C41 -174.07(15) . . . . ?
C36 C37 C38 C39 2.6(3) . . . . ?
C37 C38 C39 C40 -0.1(3) . . . . ?
C38 C39 C40 C35 -4.4(2) . . . . ?
C38 C39 C40 C41 175.90(16) . . . . ?
C39 C40 C41 C42 -172.38(15) . . . . ?
C39 C40 C41 C51 12.1(2) . . . . ?
C40 C35 C36 C37 -3.9(2) . . . . ?
C40 C41 C42 C33 -5.5(2) . . . . ?
C40 C41 C42 C43 173.65(15) . . . . ?
C40 C41 C51 C52 -80.2(2) . . . . ?
C40 C41 C51 C56 96.09(18) . . . . ?
C41 C42 C43 C44 171.59(15) . . . . ?
C41 C42 C43 C60 -10.9(2) . . . . ?
C41 C51 C52 C53 176.63(15) . . . . ?
C41 C51 C52 C57 -5.4(2) . . . . ?
C41 C51 C56 C55 -177.06(14) . . . . ?
C41 C51 C56 C59 3.6(2) . . . . ?
C42 C33 C34 C2 -169.74(14) . . . . ?
C42 C33 C34 C35 15.0(2) . . . . ?
C42 C33 C50 C18 -158.29(14) . . . . ?
C42 C33 C50 C49 21.1(2) . . . . ?
C42 C41 C51 C52 104.37(19) . . . . ?
C42 C41 C51 C56 -79.3(2) . . . . ?
C42 C43 C44 C45 -170.40(15) . . . . ?
C42 C43 C44 C49 10.6(2) . . . . ?
C43 C44 C45 C46 175.40(16) . . . . ?
C43 C44 C49 C48 -173.78(15) . . . . ?
C43 C44 C49 C50 4.1(2) . . . . ?
C44 C45 C46 C47 -0.1(3) . . . . ?
C44 C49 C50 C18 159.58(15) . . . . ?
C44 C49 C50 C33 -19.8(2) . . . . ?
C45 C44 C49 C48 7.2(2) . . . . ?
C45 C44 C49 C50 -174.94(15) . . . . ?
C45 C46 C47 C48 4.2(3) . . . . ?
C46 C47 C48 C49 -2.4(3) . . . . ?
C47 C48 C49 C44 -3.4(2) . . . . ?
C47 C48 C49 C50 178.85(16) . . . . ?
C48 C49 C50 C18 -22.6(2) . . . . ?
C48 C49 C50 C33 157.99(15) . . . . ?
C49 C44 C45 C46 -5.6(2) . . . . ?
C50 C33 C34 C2 11.6(2) . . . . ?
C50 C33 C34 C35 -163.66(14) . . . . ?
C50 C33 C42 C41 172.61(14) . . . . ?
C50 C33 C42 C43 -6.5(2) . . . . ?
C51 C41 C42 C33 169.86(14) . . . . ?
C51 C41 C42 C43 -11.0(2) . . . . ?
C51 C52 C53 C54 0.2(3) . . . . ?
C52 C51 C56 C55 -0.7(2) . . . . ?
C52 C51 C56 C59 179.95(15) . . . . ?
C52 C53 C54 C55 -0.6(3) . . . . ?
C52 C53 C54 C58 179.32(17) . . . . ?
C53 C54 C55 C56 0.3(3) . . . . ?
C54 C55 C56 C51 0.3(2) . . . . ?
C54 C55 C56 C59 179.68(16) . . . . ?
C56 C51 C52 C53 0.4(2) . . . . ?
C56 C51 C52 C57 178.41(16) . . . . ?
C57 C52 C53 C54 -177.79(17) . . . . ?
C58 C54 C55 C56 -179.58(17) . . . . ?
C60 C43 C44 C45 11.9(2) . . . . ?
C60 C43 C44 C49 -167.04(15) . . . . ?
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
9.6256 -15.2455 9.5561 -0.1714 0.5978 0.7831
-11.9032 0.6622 -11.4905 0.2755 -0.9606 -0.0357
0.2481 -16.6372 13.3230 -0.4429 0.0622 0.8944
-0.0655 16.3171 -13.9098 0.4695 -0.0660 -0.8805
-5.3649 2.3953 23.3573 -0.9898 0.1391 -0.0312
14.0772 -1.4296 -16.1546 0.8289 0.5591 -0.0208
-15.2732 0.7589 -2.0139 -0.1392 -0.9903 0.0000
6.4296 0.5755 -23.3420 0.9917 -0.0346 -0.1240
15.5491 0.1721 -0.6298 0.2415 0.9687 -0.0570
