#------------------------------------------------------------------------------
#$Date: 2021-04-29 04:02:18 +0300 (Thu, 29 Apr 2021) $
#$Revision: 264658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/22/1562235.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_1562235
loop_
_publ_author_name
'Nogami, Juntaro'
'Nagashima, Yuki'
'Miyamoto, Kazunori'
'Muranaka, Atsuya'
'Uchiyama, Masanobu'
'Tanaka, Ken'
_publ_section_title
;
 Asymmetric Synthesis, Structures, and Chiroptical Properties of Helical
 Cycloparaphenylenes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC00861G
_journal_year                    2021
_chemical_formula_moiety         'C96 H80 O8, C H2 Cl2'
_chemical_formula_sum            'C97 H80 Cl2 O8'
_chemical_formula_weight         1444.51
_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             2020-10-12
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_audit_update_record
;
2020-12-17 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                96.529(2)
_cell_angle_beta                 97.374(3)
_cell_angle_gamma                110.822(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9562(5)
_cell_length_b                   14.7057(5)
_cell_length_c                   21.8040(3)
_cell_measurement_reflns_used    11735
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.1870
_cell_measurement_theta_min      3.2790
_cell_volume                     3793.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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    -66.00 -41.00   0.50   12.47    --  -39.95 119.00  14.00   50
  2  ω    -84.00 -59.00   0.50   56.00    --  -84.50 119.00  14.00   50
  3  ω    -42.00  -5.00   0.50   56.00    --  -84.50  45.00 120.00   74
  4  ω    -29.00  -2.00   0.50   56.00    --  -84.50  30.00 150.00   54
  5  ω    -84.00 -48.00   0.50   56.00    --  -84.50 157.00 169.00   72
  6  ω    -98.00 -73.00   0.50   12.47    --  -39.95 157.00 169.00   50
  7  ω     -1.00  29.00   0.50   12.47    --   39.95  96.00  92.09   60
  8  ω     53.00  90.00   0.50   12.47    --   39.95 157.00 169.00   74
  9  ω     91.00 128.00   0.50   56.00    --  113.69 119.00  14.00   74
 10  ω     86.00 177.00   0.50   56.00    --  113.69  61.00   0.00  182
 11  ω    140.00 176.00   0.50   56.00    --  113.69  61.00  90.00   72
 12  ω     91.00 120.00   0.50   56.00    --  113.69  61.00  90.00   58
 13  ω     79.00 175.00   0.50   56.00    --  113.69  77.00 150.00  192
 14  ω     82.00 107.00   0.50   56.00    --  113.69 157.00 169.00   50
 15  ω     30.00 178.00   0.50   56.00    --  113.69   0.00 -30.00  296
 16  ω     92.00 154.00   0.50   56.00    --  113.69  45.00 -60.00  124
 17  ω     77.00 178.00   0.50   56.00    --  113.69  30.00-120.00  202
 18  ω     70.00 105.00   0.50   56.00    --  113.69 -95.00 -90.00   70
 19  ω     69.00  95.00   0.50   56.00    --  113.69-119.00 -70.00   52
 20  ω     39.00  73.00   0.50   56.00    --  113.69 -61.00-120.00   68
 21  ω     69.00 105.00   0.50   56.00    --  113.69 -95.00-180.00   72
 22  ω     35.00  68.00   0.50   56.00    --  113.69-119.00 -70.00   66
 23  ω     40.00  76.00   0.50   56.00    --  113.69 -61.00-150.00   72
 24  ω     34.00 105.00   0.50   56.00    --  113.69 -95.00-150.00  142
 25  ω     40.00  74.00   0.50   56.00    --  113.69 -61.00 -60.00   68
 26  ω     47.00  73.00   0.50   56.00    --  113.69 -61.00   0.00   52
 27  ω     43.00  72.00   0.50   56.00    --  113.69 -61.00  30.00   58
 28  ω     45.00  74.00   0.50   56.00    --  113.69 -61.00  90.00   58
 29  ω     49.00  95.00   0.50   56.00    --  113.69 -95.00 150.00   92
 30  ω     62.00  87.00   0.50   56.00    --  113.69-157.00 134.00   50
 31  ω     97.00 129.00   0.50   56.00    --  113.69-148.00  44.48   64
 32  ω     60.00 105.00   0.50   56.00    --  113.69 -95.00  30.00   90
 33  ω     35.00 105.00   0.50   56.00    --  113.69 -95.00 120.00  140
 34  ω     35.00 102.00   0.50   56.00    --  113.69 -95.00  60.00  134
 35  ω     35.00  84.00   0.50   56.00    --  113.69 -95.00 -30.00   98
 36  ω     64.00 110.00   0.50   12.47    --   39.95-157.00 134.00   92
 37  ω     10.00  95.00   0.50   12.47    --   39.95-119.00 -70.00  170
 38  ω     37.00  73.00   0.50   56.00    --  113.69-125.00-180.00   72
 39  ω    -43.00  25.00   0.50   12.47    --   39.95 -19.00   0.00  136
 40  ω    -40.00  45.00   0.50   12.47    --   39.95 -38.00 120.00  170
 41  ω      2.00  27.00   0.50   12.47    --   39.95 -19.00 150.00   50
 42  ω    -43.00 -10.00   0.50   12.47    --   39.95 -19.00 150.00   66
 43  ω    -15.00  23.00   0.50   12.47    --  -39.95  19.00 -30.00   76
 44  ω    -29.00  -4.00   0.50   56.00    --  -84.50  30.00 -60.00   50
 45  ω    -28.00  -3.00   0.50   56.00    --  -84.50  30.00-120.00   50
 46  ω    -11.00  15.00   0.50   12.47    --  -39.95  19.00-180.00   52
 47  ω     54.00  93.00   0.50   12.47    --   39.95 178.00 -90.00   78
 48  ω     82.00 142.00   0.50   56.00    --  113.69 125.00 -60.00  120
 49  ω    -78.00 -52.00   0.50   12.47    --  -39.95-157.00 134.00   52
 50  ω   -109.00 -83.00   0.50   12.47    --  -39.95-157.00 134.00   52
 51  ω   -125.00-100.00   0.50   56.00    --  -84.50-157.00 134.00   50
 52  ω   -154.00-111.00   0.50   56.00    --  -84.50 -60.00 170.76   86
 53  ω   -145.00-120.00   0.50   56.00    --  -84.50-119.00 -70.00   50
 54  ω   -123.00 -39.00   0.50   56.00    --  -84.50 140.00 -48.15  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0404114000
_diffrn_orient_matrix_UB_12      0.0009964000
_diffrn_orient_matrix_UB_13      0.0634220000
_diffrn_orient_matrix_UB_21      -0.1163539000
_diffrn_orient_matrix_UB_22      -0.0093082000
_diffrn_orient_matrix_UB_23      -0.0335247000
_diffrn_orient_matrix_UB_31      -0.0395555000
_diffrn_orient_matrix_UB_32      -0.1133868000
_diffrn_orient_matrix_UB_33      -0.0091627000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0471
_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       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44112
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         2.074
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
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            'clear dark colorless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-hexane, CH2Cl2'
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         13862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.1189
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1830P)²+8.0754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3223
_refine_ls_wR_factor_ref         0.3345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11268
_reflns_number_total             13862
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00861g2.cif
_cod_data_source_block           exp_775
_cod_database_code               1562235
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C95 H78 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 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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:
 C28(H28A,H28B), C85(H85A,H85B), C35(H35A,H35B), C63(H63A,H63B), C21(H21A,
 H21B), C11(H11A,H11B), C77(H77A,H77B), C73(H73A,H73B), C89(H89A,H89B),
 C93(H93A,H93B), C86(H86A,H86B), C87(H87A,H87B), C74(H74A,H74B), C94(H94A,H94B),
  C75(H75A,H75B), C57(H57A,H57B), C95(H95A,H95B), C90(H90A,H90B), C51(H51A,
 H51B), C91(H91A,H91B), C106(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C60(H60), C16(H16), C83(H83), C39(H39), C15(H15), C24(H24), C40(H40),
 C100(H100), C3(H3), C69(H69), C104(H104), C103(H103), C59(H59), C50(H50),
 C99(H99), C82(H82), C58(H58), C97(H97), C98(H98), C80(H80), C54(H54),
 C101(H101), C47(H47), C81(H81), C68(H68), C102(H102), C66(H66), C67(H67)
2.c Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C96(H96A,H96B,H96C), C88(H88A,H88B,H88C), C92(H92A,H92B,
 H92C)
;
_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 2.296
_oxdiff_exptl_absorpt_empirical_full_min 0.384
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
O22 O 0.1639(3) 0.2404(2) 0.66652(14) 0.0393(7) Uani 1 1 d . . . . .
O27 O 0.1863(3) 0.5088(2) 0.86903(14) 0.0413(7) Uani 1 1 d . . . . .
O64 O 0.0177(3) 0.6418(2) 0.64061(16) 0.0467(8) Uani 1 1 d . . . . .
O34 O 0.6219(3) 0.3608(3) 0.83602(17) 0.0499(8) Uani 1 1 d . . . . .
O78 O 0.7746(3) 1.0744(3) 0.96201(18) 0.0518(9) Uani 1 1 d . . . . .
O10 O 0.7137(3) 0.8616(2) 0.45416(17) 0.0520(9) Uani 1 1 d . . . . .
O56 O 0.6989(3) 1.1762(3) 0.70971(16) 0.0530(9) Uani 1 1 d . . . . .
C30 C 0.3456(4) 0.4130(3) 0.8791(2) 0.0350(9) Uani 1 1 d . . . . .
O53 O 1.0380(4) 1.0371(5) 0.7143(2) 0.098(2) Uani 1 1 d . . . . .
C1 C 0.9684(3) 1.0716(3) 0.8272(2) 0.0354(9) Uani 1 1 d . . . . .
C71 C 0.0457(3) 0.4615(3) 0.6316(2) 0.0356(9) Uani 1 1 d . . . . .
C23 C 0.1663(4) 0.3033(3) 0.7190(2) 0.0357(9) Uani 1 1 d . . . . .
C61 C 0.1161(3) 0.3719(3) 0.7108(2) 0.0350(9) Uani 1 1 d . . . . .
C29 C 0.3595(4) 0.5016(3) 0.9187(2) 0.0383(9) Uani 1 1 d . . . . .
C72 C 0.0967(4) 0.3952(3) 0.6472(2) 0.0354(9) Uani 1 1 d . . . . .
C60 C 0.1197(4) 0.4355(3) 0.7647(2) 0.0365(9) Uani 1 1 d . . . . .
H60 H 0.081949 0.478562 0.762144 0.044 Uiso 1 1 calc R U . . .
C36 C 0.5467(4) 0.4634(3) 0.8983(2) 0.0395(9) Uani 1 1 d . . . . .
C31 C 0.4403(4) 0.3881(3) 0.8789(2) 0.0361(9) Uani 1 1 d . . . . .
C45 C 0.8984(3) 1.0040(3) 0.9156(2) 0.0369(9) Uani 1 1 d . . . . .
C5 C 0.8000(4) 1.0973(3) 0.6551(2) 0.0383(9) Uani 1 1 d . . . . .
C6 C 0.6990(4) 1.0534(3) 0.6046(2) 0.0367(9) Uani 1 1 d . . . . .
C14 C 0.4174(4) 0.7893(3) 0.5330(2) 0.0393(10) Uani 1 1 d . . . . .
C16 C 0.2338(4) 0.6592(3) 0.4959(2) 0.0393(9) Uani 1 1 d . . . . .
H16 H 0.165104 0.634894 0.468535 0.047 Uiso 1 1 calc R U . . .
C2 C 0.9359(4) 1.1119(3) 0.7719(2) 0.0389(9) Uani 1 1 d . . . . .
C4 C 0.7869(4) 1.1441(3) 0.7116(2) 0.0402(10) Uani 1 1 d . . . . .
C25 C 0.2425(4) 0.3747(3) 0.8295(2) 0.0359(9) Uani 1 1 d . . . . .
C7 C 0.6964(4) 1.0009(3) 0.5457(2) 0.0355(9) Uani 1 1 d . . . . .
C62 C 0.0894(4) 0.5245(3) 0.5897(2) 0.0382(9) Uani 1 1 d . . . . .
C83 C 0.9805(4) 1.2692(3) 0.9015(2) 0.0386(9) Uani 1 1 d . . . . .
H83 H 1.039153 1.277968 0.879406 0.046 Uiso 1 1 calc R U . . .
C20 C 0.1640(4) 0.3727(3) 0.6066(2) 0.0371(9) Uani 1 1 d . . . . .
C39 C 0.7480(4) 0.7022(3) 0.9741(2) 0.0400(9) Uani 1 1 d . . . . .
H39 H 0.748299 0.682817 1.013207 0.048 Uiso 1 1 calc R U . . .
C15 C 0.3146(4) 0.7519(3) 0.4927(2) 0.0415(10) Uani 1 1 d . . . . .
H15 H 0.298720 0.788321 0.463212 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2280(4) 0.3046(3) 0.7757(2) 0.0359(9) Uani 1 1 d . . . . .
H24 H 0.260963 0.258108 0.778778 0.043 Uiso 1 1 calc R U . . .
C32 C 0.4382(4) 0.2875(3) 0.8599(2) 0.0395(9) Uani 1 1 d . . . . .
C44 C 1.0040(4) 0.9931(3) 0.8143(2) 0.0417(10) Uani 1 1 d . . . . .
C37 C 0.5588(4) 0.5580(3) 0.9251(2) 0.0400(10) Uani 1 1 d . . . . .
C28 C 0.2524(4) 0.5139(3) 0.9279(2) 0.0402(10) Uani 1 1 d . . . . .
H28A H 0.210065 0.462366 0.949199 0.048 Uiso 1 1 calc R U . . .
H28B H 0.269384 0.577099 0.954071 0.048 Uiso 1 1 calc R U . . .
C84 C 0.9175(4) 1.1744(3) 0.9116(2) 0.0368(9) Uani 1 1 d . . . . .
C46 C 0.9327(3) 1.0842(3) 0.8852(2) 0.0358(9) Uani 1 1 d . . . . .
C8 C 0.7893(4) 1.0279(3) 0.5105(2) 0.0374(9) Uani 1 1 d . . . . .
C70 C -0.0456(4) 0.4747(3) 0.6611(2) 0.0371(9) Uani 1 1 d . . . . .
C41 C 0.8349(4) 0.8193(3) 0.9084(2) 0.0420(10) Uani 1 1 d . . . . .
C26 C 0.1797(4) 0.4345(3) 0.8222(2) 0.0369(9) Uani 1 1 d . . . . .
C55 C 0.4662(4) 0.5761(3) 0.9417(2) 0.0386(9) Uani 1 1 d . . . . .
C12 C 0.6000(4) 0.9176(3) 0.5187(2) 0.0378(9) Uani 1 1 d . . . . .
C40 C 0.8328(4) 0.7890(3) 0.9664(2) 0.0414(10) Uani 1 1 d . . . . .
H40 H 0.888237 0.826823 1.000580 0.050 Uiso 1 1 calc R U . . .
C18 C 0.1750(4) 0.5146(3) 0.5590(2) 0.0384(9) Uani 1 1 d . . . . .
C17 C 0.2561(4) 0.6043(3) 0.5393(2) 0.0402(10) Uani 1 1 d . . . . .
C13 C 0.5040(4) 0.8931(3) 0.5453(2) 0.0381(9) Uani 1 1 d . . . . .
C38 C 0.6640(4) 0.6449(3) 0.9242(2) 0.0419(10) Uani 1 1 d . . . . .
C85 C 0.4789(4) 0.6763(3) 0.9749(2) 0.0440(10) Uani 1 1 d . . . . .
H85A H 0.554185 0.708583 0.999346 0.053 Uiso 1 1 calc R U . . .
H85B H 0.426431 0.667737 1.003774 0.053 Uiso 1 1 calc R U . . .
C48 C 0.4983(4) 0.9596(3) 0.5954(2) 0.0410(10) Uani 1 1 d . . . . .
C79 C 0.8344(4) 1.1647(4) 0.9487(2) 0.0444(10) Uani 1 1 d . . . . .
C100 C 0.8700(4) 1.1233(3) 0.5185(2) 0.0406(10) Uani 1 1 d . . . . .
H100 H 0.870261 1.171755 0.550017 0.049 Uiso 1 1 calc R U . . .
C35 C 0.6468(4) 0.4380(3) 0.8884(2) 0.0440(10) Uani 1 1 d . . . . .
H35A H 0.706370 0.496536 0.881807 0.053 Uiso 1 1 calc R U . . .
H35B H 0.674086 0.417829 0.926016 0.053 Uiso 1 1 calc R U . . .
C3 C 0.8531(4) 1.1516(3) 0.7673(2) 0.0460(11) Uani 1 1 d . . . . .
H3 H 0.842457 1.184412 0.803571 0.055 Uiso 1 1 calc R U . . .
C69 C -0.1214(4) 0.4017(3) 0.6856(2) 0.0419(10) Uani 1 1 d . . . . .
H69 H -0.118090 0.339190 0.682106 0.050 Uiso 1 1 calc R U . . .
C52 C 0.9579(4) 1.0771(4) 0.7143(2) 0.0467(11) Uani 1 1 d . . . . .
C104 C 0.3509(4) 0.2005(3) 0.8662(2) 0.0417(10) Uani 1 1 d . . . . .
H104 H 0.287663 0.204635 0.880319 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7907(4) 0.9569(3) 0.4629(2) 0.0426(10) Uani 1 1 d . . . . .
C19 C 0.2017(4) 0.4312(3) 0.5615(2) 0.0393(9) Uani 1 1 d . . . . .
C42 C 0.9098(4) 0.9147(3) 0.8936(2) 0.0384(9) Uani 1 1 d . . . . .
C65 C -0.0543(4) 0.5672(3) 0.6649(2) 0.0428(10) Uani 1 1 d . . . . .
C63 C 0.0459(4) 0.6059(4) 0.5835(2) 0.0443(10) Uani 1 1 d . . . . .
H63A H 0.102420 0.660378 0.570722 0.053 Uiso 1 1 calc R U . . .
H63B H -0.020314 0.581789 0.550709 0.053 Uiso 1 1 calc R U . . .
C103 C 0.3580(5) 0.1099(3) 0.8520(2) 0.0502(12) Uani 1 1 d . . . . .
H103 H 0.299723 0.053094 0.856337 0.060 Uiso 1 1 calc R U . . .
C49 C 0.5973(4) 1.0392(4) 0.6250(2) 0.0430(10) Uani 1 1 d . . . . .
C59 C 0.3638(4) 0.6388(3) 0.5758(2) 0.0440(10) Uani 1 1 d . . . . .
H59 H 0.382508 0.599970 0.602638 0.053 Uiso 1 1 calc R U . . .
C33 C 0.5337(4) 0.2778(3) 0.8409(2) 0.0442(10) Uani 1 1 d . . . . .
C50 C 0.8917(4) 1.0697(4) 0.6584(2) 0.0477(11) Uani 1 1 d . . . . .
H50 H 0.908907 1.045289 0.621424 0.057 Uiso 1 1 calc R U . . .
C99 C 0.9496(4) 1.1469(4) 0.4803(2) 0.0443(10) Uani 1 1 d . . . . .
H99 H 1.002664 1.210859 0.485719 0.053 Uiso 1 1 calc R U . . .
C21 C 0.2103(4) 0.2950(3) 0.6195(2) 0.0455(11) Uani 1 1 d . . . . .
H21A H 0.195738 0.249239 0.580786 0.055 Uiso 1 1 calc R U . . .
H21B H 0.291042 0.326494 0.632817 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6029(4) 0.8544(3) 0.4601(2) 0.0463(11) Uani 1 1 d . . . . .
H11A H 0.557126 0.786100 0.460541 0.056 Uiso 1 1 calc R U . . .
H11B H 0.570342 0.874065 0.423820 0.056 Uiso 1 1 calc R U . . .
C82 C 0.9566(4) 1.3493(3) 0.9238(2) 0.0422(10) Uani 1 1 d . . . . .
H82 H 0.999103 1.411708 0.916745 0.051 Uiso 1 1 calc R U . . .
C43 C 0.9750(4) 0.9135(3) 0.8463(2) 0.0404(10) Uani 1 1 d . . . . .
C77 C 0.8393(4) 1.0143(4) 0.9700(2) 0.0460(11) Uani 1 1 d . . . . .
H77A H 0.790227 0.949121 0.974815 0.055 Uiso 1 1 calc R U . . .
H77B H 0.894932 1.042717 1.008180 0.055 Uiso 1 1 calc R U . . .
C73 C 0.2800(4) 0.4093(4) 0.5206(2) 0.0443(10) Uani 1 1 d . . . . .
H73A H 0.319030 0.468453 0.504358 0.053 Uiso 1 1 calc R U . . .
H73B H 0.336014 0.393999 0.546724 0.053 Uiso 1 1 calc R U . . .
C89 C 0.3898(4) 0.9405(4) 0.6211(2) 0.0476(11) Uani 1 1 d . . . . .
H89A H 0.384828 1.003530 0.635147 0.057 Uiso 1 1 calc R U . . .
H89B H 0.326901 0.904684 0.587144 0.057 Uiso 1 1 calc R U . . .
C93 C 0.9991(5) 0.8216(3) 0.8278(3) 0.0516(12) Uani 1 1 d . . . . .
H93A H 0.928500 0.765206 0.817182 0.062 Uiso 1 1 calc R U . . .
H93B H 1.032494 0.827931 0.790379 0.062 Uiso 1 1 calc R U . . .
C86 C 0.4580(5) 0.7423(3) 0.9299(2) 0.0493(12) Uani 1 1 d . . . . .
H86A H 0.379293 0.715528 0.910452 0.059 Uiso 1 1 calc R U . . .
H86B H 0.501689 0.742301 0.896923 0.059 Uiso 1 1 calc R U . . .
C58 C 0.4416(4) 0.7287(3) 0.5727(2) 0.0432(10) Uani 1 1 d . . . . .
H58 H 0.512482 0.750148 0.597672 0.052 Uiso 1 1 calc R U . . .
C97 C 0.8709(4) 0.9798(4) 0.4243(2) 0.0485(11) Uani 1 1 d . . . . .
H97 H 0.870903 0.931614 0.392759 0.058 Uiso 1 1 calc R U . . .
C98 C 0.9498(4) 1.0739(4) 0.4333(2) 0.0486(11) Uani 1 1 d . . . . .
H98 H 1.003909 1.089220 0.407935 0.058 Uiso 1 1 calc R U . . .
C80 C 0.8092(5) 1.2459(4) 0.9700(3) 0.0519(12) Uani 1 1 d . . . . .
H80 H 0.751862 1.238385 0.992963 0.062 Uiso 1 1 calc R U . . .
C87 C 0.4894(5) 0.8485(3) 0.9629(3) 0.0522(12) Uani 1 1 d . . . . .
H87A H 0.446468 0.848214 0.996191 0.063 Uiso 1 1 calc R U . . .
H87B H 0.568376 0.875323 0.981900 0.063 Uiso 1 1 calc R U . . .
C74 C 0.2219(4) 0.3246(3) 0.4656(2) 0.0431(10) Uani 1 1 d . . . . .
H74A H 0.194517 0.262972 0.481488 0.052 Uiso 1 1 calc R U . . .
H74B H 0.157659 0.333813 0.443180 0.052 Uiso 1 1 calc R U . . .
C54 C 0.6691(5) 0.6730(4) 0.8650(2) 0.0520(12) Uani 1 1 d . . . . .
H54 H 0.615817 0.633395 0.830430 0.062 Uiso 1 1 calc R U . . .
C101 C 0.5394(5) 0.1862(4) 0.8253(2) 0.0526(12) Uani 1 1 d . . . . .
H101 H 0.602146 0.181191 0.811115 0.063 Uiso 1 1 calc R U . . .
C47 C 0.7520(5) 0.7584(4) 0.8573(2) 0.0525(12) Uani 1 1 d . . . . .
H47 H 0.753192 0.776144 0.817700 0.063 Uiso 1 1 calc R U . . .
C81 C 0.8694(5) 1.3374(4) 0.9570(2) 0.0509(12) Uani 1 1 d . . . . .
H81 H 0.851548 1.391400 0.970435 0.061 Uiso 1 1 calc R U . . .
C68 C -0.2021(4) 0.4200(4) 0.7154(3) 0.0514(12) Uani 1 1 d . . . . .
H68 H -0.252849 0.370332 0.731417 0.062 Uiso 1 1 calc R U . . .
C94 C 1.0759(5) 0.8009(4) 0.8775(3) 0.0570(13) Uani 1 1 d . . . . .
H94A H 1.053937 0.810865 0.917832 0.068 Uiso 1 1 calc R U . . .
H94B H 1.152232 0.847182 0.880283 0.068 Uiso 1 1 calc R U . . .
C102 C 0.4525(5) 0.1028(4) 0.8308(3) 0.0572(13) Uani 1 1 d . . . . .
H102 H 0.456453 0.041120 0.820479 0.069 Uiso 1 1 calc R U . . .
C75 C 0.3001(4) 0.3180(4) 0.4205(2) 0.0541(13) Uani 1 1 d . . . . .
H75A H 0.369828 0.319796 0.444058 0.065 Uiso 1 1 calc R U . . .
H75B H 0.317585 0.374768 0.399371 0.065 Uiso 1 1 calc R U . . .
C66 C -0.1332(5) 0.5876(4) 0.6957(2) 0.0520(12) Uani 1 1 d . . . . .
H66 H -0.137012 0.649922 0.699470 0.062 Uiso 1 1 calc R U . . .
Cl2 Cl 0.4879(7) 0.5083(7) 0.7055(4) 0.294(4) Uani 1 1 d . . . . .
C76 C 0.2483(5) 0.2232(5) 0.3712(3) 0.0615(14) Uani 1 1 d . . . . .
H76A H 0.296773 0.225091 0.341165 0.092 Uiso 1 1 calc R U . . .
H76B H 0.176286 0.218338 0.350137 0.092 Uiso 1 1 calc R U . . .
H76C H 0.239429 0.166979 0.391493 0.092 Uiso 1 1 calc R U . . .
C67 C -0.2062(5) 0.5127(4) 0.7208(3) 0.0575(13) Uani 1 1 d . . . . .
H67 H -0.258973 0.525619 0.741662 0.069 Uiso 1 1 calc R U . . .
C57 C 0.5981(4) 1.0999(5) 0.6854(3) 0.0584(14) Uani 1 1 d . . . . .
H57A H 0.540187 1.126876 0.678442 0.070 Uiso 1 1 calc R U . . .
H57B H 0.579183 1.056817 0.716204 0.070 Uiso 1 1 calc R U . . .
C95 C 1.0723(6) 0.6940(4) 0.8630(3) 0.0606(14) Uani 1 1 d . . . . .
H95A H 1.075297 0.678768 0.818945 0.073 Uiso 1 1 calc R U . . .
H95B H 1.138286 0.690171 0.887406 0.073 Uiso 1 1 calc R U . . .
C90 C 0.3785(5) 0.8825(5) 0.6751(3) 0.0626(15) Uani 1 1 d . . . . .
H90A H 0.380188 0.818168 0.661036 0.075 Uiso 1 1 calc R U . . .
H90B H 0.441808 0.917031 0.709040 0.075 Uiso 1 1 calc R U . . .
C96 C 0.9684(6) 0.6174(4) 0.8775(3) 0.0645(15) Uani 1 1 d . . . . .
H96A H 0.902787 0.626521 0.857993 0.097 Uiso 1 1 calc R U . . .
H96B H 0.971694 0.624545 0.922074 0.097 Uiso 1 1 calc R U . . .
H96C H 0.964682 0.552500 0.861502 0.097 Uiso 1 1 calc R U . . .
C51 C 1.0568(8) 0.9907(6) 0.7572(3) 0.085(2) Uani 1 1 d . . . . .
H51A H 1.137395 1.015388 0.771380 0.101 Uiso 1 1 calc R U . . .
H51B H 1.033648 0.921959 0.738161 0.101 Uiso 1 1 calc R U . . .
C88 C 0.4680(7) 0.9136(4) 0.9192(3) 0.0764(19) Uani 1 1 d . . . . .
H88A H 0.508587 0.912721 0.885393 0.115 Uiso 1 1 calc R U . . .
H88B H 0.492420 0.979939 0.941541 0.115 Uiso 1 1 calc R U . . .
H88C H 0.389055 0.890130 0.902463 0.115 Uiso 1 1 calc R U . . .
C91 C 0.2707(6) 0.8693(6) 0.6993(4) 0.0789(19) Uani 1 1 d . . . . .
H91A H 0.272622 0.933482 0.717112 0.095 Uiso 1 1 calc R U . . .
H91B H 0.208097 0.841215 0.664327 0.095 Uiso 1 1 calc R U . . .
C92 C 0.2515(7) 0.8037(8) 0.7481(4) 0.106(3) Uani 1 1 d . . . . .
H92A H 0.257558 0.742432 0.732389 0.159 Uiso 1 1 calc R U . . .
H92B H 0.177898 0.790875 0.757732 0.159 Uiso 1 1 calc R U . . .
H92C H 0.306823 0.835790 0.785464 0.159 Uiso 1 1 calc R U . . .
C106 C 0.4087(11) 0.5391(11) 0.7390(8) 0.152(5) Uani 1 1 d . . . . .
H10A H 0.411218 0.520718 0.780304 0.182 Uiso 1 1 calc R U . . .
H10B H 0.332592 0.505558 0.715728 0.182 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4507(11) 0.6834(10) 0.7471(3) 0.410(8) Uani 1 1 d . . . . .
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'
Cl Cl 0.3639 0.7018 '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 -9 0 0.0517
-8 1 -1 0.0567
-7 7 -2 0.0428
3 7 0 0.0703
7 -7 2 0.0243
1 -9 1 0.0495
-6 0 -8 0.0761
0 9 1 0.0625
5 0 8 0.0620
5 -8 6 0.0460
0 -7 11 0.0751
1 -5 -11 0.0747
-1 6 9 0.0666
0 3 -14 0.0949
-5 2 12 0.0766
5 -1 -12 0.0698
4 -6 -9 0.0640
7 1 -7 0.0565
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
C23 O22 C21 110.7(3) . . ?
C26 O27 C28 115.0(3) . . ?
C65 O64 C63 112.4(3) . . ?
C33 O34 C35 111.7(3) . . ?
C79 O78 C77 113.2(4) . . ?
C9 O10 C11 114.2(3) . . ?
C57 O56 C4 111.1(4) . . ?
C29 C30 C25 114.1(4) . . ?
C31 C30 C29 117.1(4) . . ?
C31 C30 C25 126.1(4) . . ?
C51 O53 C52 121.2(4) . . ?
C44 C1 C2 115.4(4) . . ?
C44 C1 C46 117.7(4) . . ?
C46 C1 C2 123.6(4) . . ?
C72 C71 C70 123.5(4) . . ?
C62 C71 C72 118.6(4) . . ?
C62 C71 C70 117.7(4) . . ?
O22 C23 C61 117.8(4) . . ?
O22 C23 C24 119.7(4) . . ?
C24 C23 C61 122.1(4) . . ?
C23 C61 C72 118.0(4) . . ?
C23 C61 C60 116.9(4) . . ?
C60 C61 C72 122.0(4) . . ?
C30 C29 C28 114.8(4) . . ?
C55 C29 C30 121.8(4) . . ?
C55 C29 C28 123.1(4) . . ?
C71 C72 C61 124.5(4) . . ?
C71 C72 C20 117.9(4) . . ?
C20 C72 C61 114.7(4) . . ?
C61 C60 H60 119.9 . . ?
C26 C60 C61 120.2(4) . . ?
C26 C60 H60 119.9 . . ?
C31 C36 C35 117.3(4) . . ?
C37 C36 C31 121.1(4) . . ?
C37 C36 C35 121.6(4) . . ?
C30 C31 C36 118.4(4) . . ?
C30 C31 C32 125.4(4) . . ?
C36 C31 C32 116.2(4) . . ?
C46 C45 C42 121.4(4) . . ?
C46 C45 C77 116.4(4) . . ?
C42 C45 C77 121.9(4) . . ?
C4 C5 C6 116.8(4) . . ?
C50 C5 C6 124.1(4) . . ?
C50 C5 C4 115.8(4) . . ?
C7 C6 C5 124.2(4) . . ?
C49 C6 C5 114.6(4) . . ?
C49 C6 C7 118.4(4) . . ?
C15 C14 C13 128.0(4) . . ?
C15 C14 C58 117.8(4) . . ?
C58 C14 C13 113.8(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.4(4) . . ?
C3 C2 C1 123.8(4) . . ?
C3 C2 C52 115.0(4) . . ?
C52 C2 C1 117.1(4) . . ?
O56 C4 C5 117.5(4) . . ?
C3 C4 O56 120.5(4) . . ?
C3 C4 C5 121.8(4) . . ?
C24 C25 C30 122.8(4) . . ?
C26 C25 C30 117.8(4) . . ?
C26 C25 C24 114.9(4) . . ?
C6 C7 C8 124.0(4) . . ?
C12 C7 C6 118.6(4) . . ?
C12 C7 C8 117.5(4) . . ?
C71 C62 C18 120.5(4) . . ?
C71 C62 C63 116.4(4) . . ?
C18 C62 C63 122.9(4) . . ?
C84 C83 H83 119.6 . . ?
C82 C83 H83 119.6 . . ?
C82 C83 C84 120.8(4) . . ?
C72 C20 C21 118.3(4) . . ?
C19 C20 C72 121.0(4) . . ?
C19 C20 C21 119.9(4) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 120.9(4) . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C23 C24 C25 121.8(4) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C104 C32 C31 123.9(4) . . ?
C33 C32 C31 118.4(4) . . ?
C33 C32 C104 117.4(4) . . ?
C1 C44 C51 116.3(4) . . ?
C43 C44 C1 121.5(4) . . ?
C43 C44 C51 121.4(4) . . ?
C36 C37 C55 120.2(4) . . ?
C36 C37 C38 120.1(4) . . ?
C55 C37 C38 118.5(4) . . ?
O27 C28 C29 110.8(4) . . ?
O27 C28 H28A 109.5 . . ?
O27 C28 H28B 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C83 C84 C46 123.9(4) . . ?
C83 C84 C79 118.1(4) . . ?
C79 C84 C46 118.0(4) . . ?
C1 C46 C84 123.7(4) . . ?
C45 C46 C1 118.3(4) . . ?
C45 C46 C84 117.6(4) . . ?
C100 C8 C7 123.2(4) . . ?
C9 C8 C7 118.1(4) . . ?
C9 C8 C100 118.3(4) . . ?
C69 C70 C71 124.0(4) . . ?
C69 C70 C65 118.6(4) . . ?
C65 C70 C71 117.4(4) . . ?
C40 C41 C42 127.8(4) . . ?
C40 C41 C47 118.0(4) . . ?
C47 C41 C42 114.0(4) . . ?
O27 C26 C60 113.2(4) . . ?
O27 C26 C25 122.7(4) . . ?
C60 C26 C25 123.3(4) . . ?
C29 C55 C85 121.3(4) . . ?
C37 C55 C29 117.1(4) . . ?
C37 C55 C85 121.1(4) . . ?
C7 C12 C11 118.4(4) . . ?
C13 C12 C7 121.2(4) . . ?
C13 C12 C11 120.4(4) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(4) . . ?
C41 C40 H40 119.6 . . ?
C62 C18 C17 119.2(4) . . ?
C19 C18 C62 119.2(4) . . ?
C19 C18 C17 119.5(4) . . ?
C16 C17 C18 128.4(4) . . ?
C16 C17 C59 118.3(4) . . ?
C59 C17 C18 113.0(4) . . ?
C12 C13 C14 121.7(4) . . ?
C12 C13 C48 119.3(4) . . ?
C48 C13 C14 117.5(4) . . ?
C39 C38 C37 128.4(4) . . ?
C39 C38 C54 118.3(4) . . ?
C54 C38 C37 113.2(4) . . ?
C55 C85 H85A 109.0 . . ?
C55 C85 H85B 109.0 . . ?
C55 C85 C86 112.8(4) . . ?
H85A C85 H85B 107.8 . . ?
C86 C85 H85A 109.0 . . ?
C86 C85 H85B 109.0 . . ?
C13 C48 C89 120.7(4) . . ?
C49 C48 C13 118.6(4) . . ?
C49 C48 C89 120.5(4) . . ?
O78 C79 C84 120.0(4) . . ?
O78 C79 C80 119.4(4) . . ?
C80 C79 C84 120.5(4) . . ?
C8 C100 H100 119.6 . . ?
C99 C100 C8 120.9(4) . . ?
C99 C100 H100 119.6 . . ?
O34 C35 C36 112.9(4) . . ?
O34 C35 H35A 109.0 . . ?
O34 C35 H35B 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 H3 118.9 . . ?
C70 C69 H69 119.4 . . ?
C70 C69 C68 121.2(4) . . ?
C68 C69 H69 119.4 . . ?
O53 C52 C2 119.1(5) . . ?
O53 C52 C50 118.3(5) . . ?
C50 C52 C2 122.0(4) . . ?
C32 C104 H104 119.5 . . ?
C103 C104 C32 120.9(5) . . ?
C103 C104 H104 119.5 . . ?
O10 C9 C8 120.1(4) . . ?
O10 C9 C97 118.7(4) . . ?
C8 C9 C97 121.2(4) . . ?
C20 C19 C73 120.2(4) . . ?
C18 C19 C20 118.6(4) . . ?
C18 C19 C73 120.8(4) . . ?
C45 C42 C41 120.6(4) . . ?
C45 C42 C43 118.5(4) . . ?
C43 C42 C41 119.4(4) . . ?
O64 C65 C70 121.0(4) . . ?
O64 C65 C66 118.0(4) . . ?
C66 C65 C70 120.9(4) . . ?
O64 C63 C62 113.2(4) . . ?
O64 C63 H63A 108.9 . . ?
O64 C63 H63B 108.9 . . ?
C62 C63 H63A 108.9 . . ?
C62 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?
C104 C103 H103 120.0 . . ?
C104 C103 C102 120.1(5) . . ?
C102 C103 H103 120.0 . . ?
C6 C49 C48 121.0(4) . . ?
C6 C49 C57 118.9(4) . . ?
C48 C49 C57 119.4(4) . . ?
C17 C59 H59 119.5 . . ?
C58 C59 C17 120.9(4) . . ?
C58 C59 H59 119.5 . . ?
O34 C33 C32 119.3(4) . . ?
O34 C33 C101 119.3(4) . . ?
C101 C33 C32 121.4(5) . . ?
C5 C50 H50 119.0 . . ?
C52 C50 C5 122.0(5) . . ?
C52 C50 H50 119.0 . . ?
C100 C99 H99 120.3 . . ?
C100 C99 C98 119.5(4) . . ?
C98 C99 H99 120.3 . . ?
O22 C21 C20 113.9(4) . . ?
O22 C21 H21A 108.8 . . ?
O22 C21 H21B 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
O10 C11 C12 112.8(4) . . ?
O10 C11 H11A 109.0 . . ?
O10 C11 H11B 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C83 C82 H82 119.9 . . ?
C83 C82 C81 120.3(4) . . ?
C81 C82 H82 119.9 . . ?
C44 C43 C42 118.1(4) . . ?
C44 C43 C93 122.7(4) . . ?
C42 C43 C93 118.9(4) . . ?
O78 C77 C45 113.2(4) . . ?
O78 C77 H77A 108.9 . . ?
O78 C77 H77B 108.9 . . ?
C45 C77 H77A 108.9 . . ?
C45 C77 H77B 108.9 . . ?
H77A C77 H77B 107.8 . . ?
C19 C73 H73A 108.6 . . ?
C19 C73 H73B 108.6 . . ?
H73A C73 H73B 107.6 . . ?
C74 C73 C19 114.7(4) . . ?
C74 C73 H73A 108.6 . . ?
C74 C73 H73B 108.6 . . ?
C48 C89 H89A 108.5 . . ?
C48 C89 H89B 108.5 . . ?
H89A C89 H89B 107.5 . . ?
C90 C89 C48 114.9(4) . . ?
C90 C89 H89A 108.5 . . ?
C90 C89 H89B 108.5 . . ?
C43 C93 H93A 108.6 . . ?
C43 C93 H93B 108.6 . . ?
H93A C93 H93B 107.5 . . ?
C94 C93 C43 114.8(4) . . ?
C94 C93 H93A 108.6 . . ?
C94 C93 H93B 108.6 . . ?
C85 C86 H86A 109.2 . . ?
C85 C86 H86B 109.2 . . ?
C85 C86 C87 112.2(4) . . ?
H86A C86 H86B 107.9 . . ?
C87 C86 H86A 109.2 . . ?
C87 C86 H86B 109.2 . . ?
C14 C58 H58 119.3 . . ?
C59 C58 C14 121.5(4) . . ?
C59 C58 H58 119.3 . . ?
C9 C97 H97 120.3 . . ?
C98 C97 C9 119.4(4) . . ?
C98 C97 H97 120.3 . . ?
C99 C98 H98 119.7 . . ?
C97 C98 C99 120.6(4) . . ?
C97 C98 H98 119.7 . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.9(5) . . ?
C81 C80 H80 120.1 . . ?
C86 C87 H87A 109.1 . . ?
C86 C87 H87B 109.1 . . ?
H87A C87 H87B 107.8 . . ?
C88 C87 C86 112.7(5) . . ?
C88 C87 H87A 109.1 . . ?
C88 C87 H87B 109.1 . . ?
C73 C74 H74A 109.2 . . ?
C73 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
C75 C74 C73 112.1(4) . . ?
C75 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C38 C54 H54 119.5 . . ?
C47 C54 C38 120.9(5) . . ?
C47 C54 H54 119.5 . . ?
C33 C101 H101 120.0 . . ?
C102 C101 C33 119.9(5) . . ?
C102 C101 H101 120.0 . . ?
C41 C47 H47 119.5 . . ?
C54 C47 C41 121.0(5) . . ?
C54 C47 H47 119.5 . . ?
C82 C81 H81 119.9 . . ?
C80 C81 C82 120.2(4) . . ?
C80 C81 H81 119.9 . . ?
C69 C68 H68 120.4 . . ?
C67 C68 C69 119.1(5) . . ?
C67 C68 H68 120.4 . . ?
C93 C94 H94A 109.2 . . ?
C93 C94 H94B 109.2 . . ?
C93 C94 C95 111.8(5) . . ?
H94A C94 H94B 107.9 . . ?
C95 C94 H94A 109.2 . . ?
C95 C94 H94B 109.2 . . ?
C103 C102 H102 119.9 . . ?
C101 C102 C103 120.2(5) . . ?
C101 C102 H102 119.9 . . ?
C74 C75 H75A 109.2 . . ?
C74 C75 H75B 109.2 . . ?
C74 C75 C76 112.1(4) . . ?
H75A C75 H75B 107.9 . . ?
C76 C75 H75A 109.2 . . ?
C76 C75 H75B 109.2 . . ?
C65 C66 H66 120.8 . . ?
C65 C66 C67 118.4(5) . . ?
C67 C66 H66 120.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C68 C67 C66 121.6(5) . . ?
C68 C67 H67 119.2 . . ?
C66 C67 H67 119.2 . . ?
O56 C57 C49 114.4(4) . . ?
O56 C57 H57A 108.7 . . ?
O56 C57 H57B 108.7 . . ?
C49 C57 H57A 108.7 . . ?
C49 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
C94 C95 H95A 108.9 . . ?
C94 C95 H95B 108.9 . . ?
H95A C95 H95B 107.7 . . ?
C96 C95 C94 113.2(5) . . ?
C96 C95 H95A 108.9 . . ?
C96 C95 H95B 108.9 . . ?
C89 C90 H90A 109.2 . . ?
C89 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?
C91 C90 C89 111.9(5) . . ?
C91 C90 H90A 109.2 . . ?
C91 C90 H90B 109.2 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O53 C51 C44 119.7(5) . . ?
O53 C51 H51A 107.4 . . ?
O53 C51 H51B 107.4 . . ?
C44 C51 H51A 107.4 . . ?
C44 C51 H51B 107.4 . . ?
H51A C51 H51B 106.9 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C91 H91A 109.0 . . ?
C90 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
C92 C91 C90 113.1(7) . . ?
C92 C91 H91A 109.0 . . ?
C92 C91 H91B 109.0 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Cl2 C106 H10A 109.7 . . ?
Cl2 C106 H10B 109.7 . . ?
Cl2 C106 Cl1 109.9(8) . . ?
H10A C106 H10B 108.2 . . ?
Cl1 C106 H10A 109.7 . . ?
Cl1 C106 H10B 109.7 . . ?
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
O22 C23 1.377(5) . ?
O22 C21 1.435(6) . ?
O27 C28 1.427(6) . ?
O27 C26 1.380(5) . ?
O64 C65 1.373(6) . ?
O64 C63 1.438(5) . ?
O34 C35 1.431(6) . ?
O34 C33 1.369(6) . ?
O78 C79 1.365(6) . ?
O78 C77 1.429(6) . ?
O10 C9 1.375(6) . ?
O10 C11 1.425(6) . ?
O56 C4 1.379(6) . ?
O56 C57 1.375(7) . ?
C30 C29 1.420(6) . ?
C30 C31 1.399(6) . ?
C30 C25 1.492(6) . ?
O53 C52 1.362(6) . ?
O53 C51 1.268(7) . ?
C1 C2 1.481(6) . ?
C1 C44 1.401(6) . ?
C1 C46 1.417(6) . ?
C71 C72 1.407(6) . ?
C71 C62 1.404(6) . ?
C71 C70 1.476(6) . ?
C23 C61 1.397(6) . ?
C23 C24 1.379(6) . ?
C61 C72 1.477(6) . ?
C61 C60 1.402(6) . ?
C29 C28 1.496(6) . ?
C29 C55 1.408(6) . ?
C72 C20 1.410(6) . ?
C60 H60 0.9300 . ?
C60 C26 1.392(6) . ?
C36 C31 1.402(6) . ?
C36 C37 1.393(6) . ?
C36 C35 1.506(7) . ?
C31 C32 1.479(6) . ?
C45 C46 1.381(6) . ?
C45 C42 1.409(6) . ?
C45 C77 1.512(6) . ?
C5 C6 1.486(6) . ?
C5 C4 1.400(6) . ?
C5 C50 1.383(7) . ?
C6 C7 1.412(6) . ?
C6 C49 1.397(6) . ?
C14 C15 1.385(7) . ?
C14 C13 1.508(6) . ?
C14 C58 1.396(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.409(6) . ?
C16 C17 1.380(7) . ?
C2 C3 1.391(7) . ?
C2 C52 1.403(7) . ?
C4 C3 1.364(7) . ?
C25 C24 1.415(6) . ?
C25 C26 1.402(6) . ?
C7 C8 1.469(6) . ?
C7 C12 1.402(6) . ?
C62 C18 1.407(6) . ?
C62 C63 1.506(6) . ?
C83 H83 0.9300 . ?
C83 C84 1.402(6) . ?
C83 C82 1.373(6) . ?
C20 C19 1.401(6) . ?
C20 C21 1.504(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.401(6) . ?
C39 C38 1.383(7) . ?
C15 H15 0.9300 . ?
C24 H24 0.9300 . ?
C32 C104 1.410(6) . ?
C32 C33 1.402(7) . ?
C44 C43 1.392(6) . ?
C44 C51 1.497(7) . ?
C37 C55 1.399(7) . ?
C37 C38 1.505(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C84 C46 1.473(6) . ?
C84 C79 1.405(6) . ?
C8 C100 1.396(6) . ?
C8 C9 1.393(6) . ?
C70 C69 1.385(6) . ?
C70 C65 1.399(6) . ?
C41 C40 1.387(7) . ?
C41 C42 1.494(6) . ?
C41 C47 1.408(7) . ?
C55 C85 1.509(6) . ?
C12 C13 1.389(6) . ?
C12 C11 1.504(6) . ?
C40 H40 0.9300 . ?
C18 C17 1.512(6) . ?
C18 C19 1.392(6) . ?
C17 C59 1.399(7) . ?
C13 C48 1.408(6) . ?
C38 C54 1.402(7) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.521(7) . ?
C48 C49 1.408(7) . ?
C48 C89 1.525(6) . ?
C79 C80 1.392(7) . ?
C100 H100 0.9300 . ?
C100 C99 1.383(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C3 H3 0.9300 . ?
C69 H69 0.9300 . ?
C69 C68 1.386(7) . ?
C52 C50 1.367(7) . ?
C104 H104 0.9300 . ?
C104 C103 1.372(7) . ?
C9 C97 1.393(6) . ?
C19 C73 1.526(6) . ?
C42 C43 1.418(6) . ?
C65 C66 1.390(7) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C103 H103 0.9300 . ?
C103 C102 1.395(8) . ?
C49 C57 1.501(7) . ?
C59 H59 0.9300 . ?
C59 C58 1.363(7) . ?
C33 C101 1.382(7) . ?
C50 H50 0.9300 . ?
C99 H99 0.9300 . ?
C99 C98 1.398(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C82 H82 0.9300 . ?
C82 C81 1.389(7) . ?
C43 C93 1.516(6) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.523(7) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.523(8) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.506(8) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C87 1.530(6) . ?
C58 H58 0.9300 . ?
C97 H97 0.9300 . ?
C97 C98 1.371(7) . ?
C98 H98 0.9300 . ?
C80 H80 0.9300 . ?
C80 C81 1.377(8) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.495(8) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.520(6) . ?
C54 H54 0.9300 . ?
C54 C47 1.376(7) . ?
C101 H101 0.9300 . ?
C101 C102 1.368(8) . ?
C47 H47 0.9300 . ?
C81 H81 0.9300 . ?
C68 H68 0.9300 . ?
C68 C67 1.375(8) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C95 1.551(7) . ?
C102 H102 0.9300 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.535(7) . ?
C66 H66 0.9300 . ?
C66 C67 1.391(8) . ?
Cl2 C106 1.497(16) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C67 H67 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.515(9) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 C91 1.511(8) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.503(12) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C106 H10A 0.9700 . ?
C106 H10B 0.9700 . ?
C106 Cl1 1.974(18) . ?
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
O22 C23 C61 C72 -19.2(6) . . . . ?
O22 C23 C61 C60 -179.8(4) . . . . ?
O22 C23 C24 C25 173.4(4) . . . . ?
O64 C65 C66 C67 -179.7(5) . . . . ?
O34 C33 C101 C102 179.1(5) . . . . ?
O78 C79 C80 C81 179.7(5) . . . . ?
O10 C9 C97 C98 -178.5(5) . . . . ?
O56 C4 C3 C2 173.9(4) . . . . ?
C30 C29 C28 O27 -57.0(5) . . . . ?
C30 C29 C55 C37 -1.7(6) . . . . ?
C30 C29 C55 C85 170.0(4) . . . . ?
C30 C31 C32 C104 -29.4(7) . . . . ?
C30 C31 C32 C33 157.8(4) . . . . ?
C30 C25 C24 C23 -148.7(4) . . . . ?
C30 C25 C26 O27 -21.1(6) . . . . ?
C30 C25 C26 C60 148.1(4) . . . . ?
O53 C52 C50 C5 172.0(5) . . . . ?
C1 C2 C3 C4 -147.3(5) . . . . ?
C1 C2 C52 O53 -21.9(7) . . . . ?
C1 C2 C52 C50 149.1(5) . . . . ?
C1 C44 C43 C42 -1.3(7) . . . . ?
C1 C44 C43 C93 171.9(5) . . . . ?
C1 C44 C51 O53 -20.9(11) . . . . ?
C71 C72 C20 C19 15.5(6) . . . . ?
C71 C72 C20 C21 -174.5(4) . . . . ?
C71 C62 C18 C17 -152.1(4) . . . . ?
C71 C62 C18 C19 11.7(6) . . . . ?
C71 C62 C63 O64 32.1(6) . . . . ?
C71 C70 C69 C68 177.1(4) . . . . ?
C71 C70 C65 O64 1.5(6) . . . . ?
C71 C70 C65 C66 -175.7(4) . . . . ?
C23 O22 C21 C20 -48.7(5) . . . . ?
C23 C61 C72 C71 179.0(4) . . . . ?
C23 C61 C72 C20 -20.9(5) . . . . ?
C23 C61 C60 C26 5.5(6) . . . . ?
C61 C23 C24 C25 1.1(6) . . . . ?
C61 C72 C20 C19 -146.0(4) . . . . ?
C61 C72 C20 C21 24.1(6) . . . . ?
C61 C60 C26 O27 172.8(4) . . . . ?
C61 C60 C26 C25 2.7(6) . . . . ?
C29 C30 C31 C36 -22.0(6) . . . . ?
C29 C30 C31 C32 157.6(4) . . . . ?
C29 C30 C25 C24 162.5(4) . . . . ?
C29 C30 C25 C26 7.7(5) . . . . ?
C29 C55 C85 C86 -78.2(6) . . . . ?
C72 C71 C62 C18 6.4(6) . . . . ?
C72 C71 C62 C63 -169.4(4) . . . . ?
C72 C71 C70 C69 -28.0(7) . . . . ?
C72 C71 C70 C65 151.3(4) . . . . ?
C72 C61 C60 C26 -154.3(4) . . . . ?
C72 C20 C19 C18 2.4(6) . . . . ?
C72 C20 C19 C73 176.4(4) . . . . ?
C72 C20 C21 O22 10.1(6) . . . . ?
C60 C61 C72 C71 -21.4(6) . . . . ?
C60 C61 C72 C20 138.6(4) . . . . ?
C36 C31 C32 C104 150.2(4) . . . . ?
C36 C31 C32 C33 -22.5(6) . . . . ?
C36 C37 C55 C29 -12.6(6) . . . . ?
C36 C37 C55 C85 175.6(4) . . . . ?
C36 C37 C38 C39 -110.7(6) . . . . ?
C36 C37 C38 C54 74.6(6) . . . . ?
C31 C30 C29 C28 -167.5(4) . . . . ?
C31 C30 C29 C55 19.1(6) . . . . ?
C31 C30 C25 C24 1.7(6) . . . . ?
C31 C30 C25 C26 -153.0(4) . . . . ?
C31 C36 C37 C55 9.4(7) . . . . ?
C31 C36 C37 C38 -157.7(4) . . . . ?
C31 C36 C35 O34 28.5(6) . . . . ?
C31 C32 C104 C103 -175.3(4) . . . . ?
C31 C32 C33 O34 -4.8(6) . . . . ?
C31 C32 C33 C101 177.0(4) . . . . ?
C45 C42 C43 C44 -13.7(7) . . . . ?
C45 C42 C43 C93 172.8(4) . . . . ?
C5 C6 C7 C8 -38.2(7) . . . . ?
C5 C6 C7 C12 141.6(4) . . . . ?
C5 C6 C49 C48 -147.4(4) . . . . ?
C5 C6 C49 C57 22.5(7) . . . . ?
C5 C4 C3 C2 -1.3(7) . . . . ?
C6 C5 C4 O56 -22.1(6) . . . . ?
C6 C5 C4 C3 153.2(4) . . . . ?
C6 C5 C50 C52 -151.5(5) . . . . ?
C6 C7 C8 C100 -24.0(7) . . . . ?
C6 C7 C8 C9 162.2(4) . . . . ?
C6 C7 C12 C13 7.2(7) . . . . ?
C6 C7 C12 C11 -172.3(4) . . . . ?
C6 C49 C57 O56 10.5(8) . . . . ?
C14 C13 C48 C49 153.9(4) . . . . ?
C14 C13 C48 C89 -20.6(7) . . . . ?
C16 C17 C59 C58 5.8(7) . . . . ?
C2 C1 C44 C43 -141.3(5) . . . . ?
C2 C1 C44 C51 28.3(7) . . . . ?
C2 C1 C46 C45 137.0(4) . . . . ?
C2 C1 C46 C84 -35.7(6) . . . . ?
C2 C52 C50 C5 0.9(8) . . . . ?
C4 O56 C57 C49 -49.2(6) . . . . ?
C4 C5 C6 C7 -177.8(4) . . . . ?
C4 C5 C6 C49 -17.3(6) . . . . ?
C4 C5 C50 C52 7.2(7) . . . . ?
C25 C30 C29 C28 29.9(5) . . . . ?
C25 C30 C29 C55 -143.5(4) . . . . ?
C25 C30 C31 C36 138.2(4) . . . . ?
C25 C30 C31 C32 -42.1(6) . . . . ?
C7 C6 C49 C48 14.4(7) . . . . ?
C7 C6 C49 C57 -175.8(5) . . . . ?
C7 C8 C100 C99 -174.0(5) . . . . ?
C7 C8 C9 O10 -6.9(7) . . . . ?
C7 C8 C9 C97 174.7(5) . . . . ?
C7 C12 C13 C14 -157.3(4) . . . . ?
C7 C12 C13 C48 8.3(7) . . . . ?
C7 C12 C11 O10 25.0(6) . . . . ?
C62 C71 C72 C61 139.9(4) . . . . ?
C62 C71 C72 C20 -19.6(6) . . . . ?
C62 C71 C70 C69 157.5(4) . . . . ?
C62 C71 C70 C65 -23.2(6) . . . . ?
C62 C18 C17 C16 -64.5(6) . . . . ?
C62 C18 C17 C59 108.2(5) . . . . ?
C62 C18 C19 C20 -15.9(6) . . . . ?
C62 C18 C19 C73 170.1(4) . . . . ?
C83 C84 C46 C1 -30.8(7) . . . . ?
C83 C84 C46 C45 156.5(4) . . . . ?
C83 C84 C79 O78 -177.1(4) . . . . ?
C83 C84 C79 C80 5.5(7) . . . . ?
C83 C82 C81 C80 2.8(8) . . . . ?
C20 C19 C73 C74 79.5(6) . . . . ?
C39 C38 C54 C47 -3.7(8) . . . . ?
C15 C14 C13 C12 -101.9(6) . . . . ?
C15 C14 C13 C48 92.2(6) . . . . ?
C15 C14 C58 C59 -5.3(7) . . . . ?
C15 C16 C17 C18 166.8(4) . . . . ?
C15 C16 C17 C59 -5.6(7) . . . . ?
C24 C23 C61 C72 153.3(4) . . . . ?
C24 C23 C61 C60 -7.3(6) . . . . ?
C24 C25 C26 O27 -177.9(4) . . . . ?
C24 C25 C26 C60 -8.6(6) . . . . ?
C32 C104 C103 C102 0.0(7) . . . . ?
C32 C33 C101 C102 -2.8(8) . . . . ?
C44 C1 C2 C3 148.0(4) . . . . ?
C44 C1 C2 C52 -8.2(6) . . . . ?
C44 C1 C46 C45 -21.6(6) . . . . ?
C44 C1 C46 C84 165.7(4) . . . . ?
C44 C43 C93 C94 118.6(5) . . . . ?
C37 C36 C31 C30 8.5(6) . . . . ?
C37 C36 C31 C32 -171.2(4) . . . . ?
C37 C36 C35 O34 -150.9(4) . . . . ?
C37 C55 C85 C86 93.2(5) . . . . ?
C37 C38 C54 C47 171.6(5) . . . . ?
C28 O27 C26 C60 -176.7(4) . . . . ?
C28 O27 C26 C25 -6.5(6) . . . . ?
C28 C29 C55 C37 -174.6(4) . . . . ?
C28 C29 C55 C85 -2.9(7) . . . . ?
C84 C83 C82 C81 0.1(7) . . . . ?
C84 C79 C80 C81 -2.8(8) . . . . ?
C46 C1 C2 C3 -11.1(7) . . . . ?
C46 C1 C2 C52 -167.2(4) . . . . ?
C46 C1 C44 C43 19.1(7) . . . . ?
C46 C1 C44 C51 -171.4(6) . . . . ?
C46 C45 C42 C41 -155.1(4) . . . . ?
C46 C45 C42 C43 11.0(7) . . . . ?
C46 C45 C77 O78 32.4(6) . . . . ?
C46 C84 C79 O78 3.4(7) . . . . ?
C46 C84 C79 C80 -174.1(4) . . . . ?
C8 C7 C12 C13 -173.0(4) . . . . ?
C8 C7 C12 C11 7.5(6) . . . . ?
C8 C100 C99 C98 -0.6(7) . . . . ?
C8 C9 C97 C98 -0.2(8) . . . . ?
C70 C71 C72 C61 -34.6(6) . . . . ?
C70 C71 C72 C20 165.9(4) . . . . ?
C70 C71 C62 C18 -178.8(4) . . . . ?
C70 C71 C62 C63 5.4(6) . . . . ?
C70 C69 C68 C67 -0.4(8) . . . . ?
C70 C65 C66 C67 -2.4(8) . . . . ?
C41 C42 C43 C44 152.5(4) . . . . ?
C41 C42 C43 C93 -20.9(7) . . . . ?
C26 O27 C28 C29 43.8(5) . . . . ?
C26 C25 C24 C23 6.7(6) . . . . ?
C55 C29 C28 O27 116.4(5) . . . . ?
C55 C37 C38 C39 81.9(6) . . . . ?
C55 C37 C38 C54 -92.8(5) . . . . ?
C55 C85 C86 C87 -170.7(4) . . . . ?
C12 C7 C8 C100 156.2(4) . . . . ?
C12 C7 C8 C9 -17.6(6) . . . . ?
C12 C13 C48 C49 -12.3(7) . . . . ?
C12 C13 C48 C89 173.3(4) . . . . ?
C40 C39 C38 C37 -171.0(4) . . . . ?
C40 C39 C38 C54 3.4(7) . . . . ?
C40 C41 C42 C45 -68.5(7) . . . . ?
C40 C41 C42 C43 125.5(5) . . . . ?
C40 C41 C47 C54 2.0(8) . . . . ?
C18 C62 C63 O64 -143.6(4) . . . . ?
C18 C17 C59 C58 -167.7(4) . . . . ?
C18 C19 C73 C74 -106.6(5) . . . . ?
C17 C16 C15 C14 0.0(7) . . . . ?
C17 C18 C19 C20 147.8(4) . . . . ?
C17 C18 C19 C73 -26.2(6) . . . . ?
C17 C59 C58 C14 -0.3(7) . . . . ?
C13 C14 C15 C16 -167.0(4) . . . . ?
C13 C14 C58 C59 168.2(4) . . . . ?
C13 C12 C11 O10 -154.5(4) . . . . ?
C13 C48 C49 C6 0.9(7) . . . . ?
C13 C48 C49 C57 -168.9(5) . . . . ?
C13 C48 C89 C90 91.3(6) . . . . ?
C38 C39 C40 C41 -0.5(7) . . . . ?
C38 C37 C55 C29 154.8(4) . . . . ?
C38 C37 C55 C85 -17.0(6) . . . . ?
C38 C54 C47 C41 0.9(9) . . . . ?
C85 C86 C87 C88 -179.3(5) . . . . ?
C48 C49 C57 O56 -179.4(5) . . . . ?
C48 C89 C90 C91 178.3(5) . . . . ?
C79 O78 C77 C45 -52.6(6) . . . . ?
C79 C84 C46 C1 148.8(4) . . . . ?
C79 C84 C46 C45 -24.0(6) . . . . ?
C79 C80 C81 C82 -1.4(8) . . . . ?
C100 C8 C9 O10 178.9(4) . . . . ?
C100 C8 C9 C97 0.6(7) . . . . ?
C100 C99 C98 C97 1.0(8) . . . . ?
C35 O34 C33 C32 43.9(6) . . . . ?
C35 O34 C33 C101 -137.9(5) . . . . ?
C35 C36 C31 C30 -170.9(4) . . . . ?
C35 C36 C31 C32 9.4(6) . . . . ?
C35 C36 C37 C55 -171.2(4) . . . . ?
C35 C36 C37 C38 21.6(7) . . . . ?
C3 C2 C52 O53 179.9(5) . . . . ?
C3 C2 C52 C50 -9.1(7) . . . . ?
C69 C70 C65 O64 -179.1(4) . . . . ?
C69 C70 C65 C66 3.7(7) . . . . ?
C69 C68 C67 C66 1.7(9) . . . . ?
C52 O53 C51 C44 -9.9(13) . . . . ?
C52 C2 C3 C4 9.3(7) . . . . ?
C104 C32 C33 O34 -178.0(4) . . . . ?
C104 C32 C33 C101 3.8(7) . . . . ?
C104 C103 C102 C101 1.1(8) . . . . ?
C9 O10 C11 C12 -49.0(6) . . . . ?
C9 C8 C100 C99 -0.2(7) . . . . ?
C9 C97 C98 C99 -0.6(8) . . . . ?
C19 C20 C21 O22 -179.7(4) . . . . ?
C19 C18 C17 C16 131.8(5) . . . . ?
C19 C18 C17 C59 -55.5(6) . . . . ?
C19 C73 C74 C75 170.0(4) . . . . ?
C42 C45 C46 C1 6.9(6) . . . . ?
C42 C45 C46 C84 180.0(4) . . . . ?
C42 C45 C77 O78 -142.5(4) . . . . ?
C42 C41 C40 C39 172.0(4) . . . . ?
C42 C41 C47 C54 -173.0(5) . . . . ?
C42 C43 C93 C94 -68.3(6) . . . . ?
C65 O64 C63 C62 -53.0(5) . . . . ?
C65 C70 C69 C68 -2.3(7) . . . . ?
C65 C66 C67 C68 -0.3(9) . . . . ?
C63 O64 C65 C70 36.7(6) . . . . ?
C63 O64 C65 C66 -146.0(5) . . . . ?
C63 C62 C18 C17 23.4(6) . . . . ?
C63 C62 C18 C19 -172.9(4) . . . . ?
C49 C6 C7 C8 161.9(4) . . . . ?
C49 C6 C7 C12 -18.3(6) . . . . ?
C49 C48 C89 C90 -83.0(6) . . . . ?
C33 O34 C35 C36 -55.1(5) . . . . ?
C33 C32 C104 C103 -2.5(7) . . . . ?
C33 C101 C102 C103 0.2(8) . . . . ?
C50 C5 C6 C7 -19.3(7) . . . . ?
C50 C5 C6 C49 141.3(5) . . . . ?
C50 C5 C4 O56 177.5(4) . . . . ?
C50 C5 C4 C3 -7.1(7) . . . . ?
C21 O22 C23 C61 54.4(5) . . . . ?
C21 O22 C23 C24 -118.2(4) . . . . ?
C21 C20 C19 C18 -167.5(4) . . . . ?
C21 C20 C19 C73 6.5(6) . . . . ?
C11 O10 C9 C8 41.2(6) . . . . ?
C11 O10 C9 C97 -140.3(5) . . . . ?
C11 C12 C13 C14 22.1(7) . . . . ?
C11 C12 C13 C48 -172.3(4) . . . . ?
C82 C83 C84 C46 175.4(4) . . . . ?
C82 C83 C84 C79 -4.2(7) . . . . ?
C43 C44 C51 O53 148.6(7) . . . . ?
C43 C93 C94 C95 165.1(5) . . . . ?
C77 O78 C79 C84 35.1(6) . . . . ?
C77 O78 C79 C80 -147.5(5) . . . . ?
C77 C45 C46 C1 -168.0(4) . . . . ?
C77 C45 C46 C84 5.1(6) . . . . ?
C77 C45 C42 C41 19.5(7) . . . . ?
C77 C45 C42 C43 -174.4(4) . . . . ?
C73 C74 C75 C76 170.6(5) . . . . ?
C89 C48 C49 C6 175.4(5) . . . . ?
C89 C48 C49 C57 5.6(7) . . . . ?
C89 C90 C91 C92 174.2(6) . . . . ?
C93 C94 C95 C96 -76.9(6) . . . . ?
C58 C14 C15 C16 5.5(7) . . . . ?
C58 C14 C13 C12 85.4(5) . . . . ?
C58 C14 C13 C48 -80.4(5) . . . . ?
C47 C41 C40 C39 -2.2(7) . . . . ?
C47 C41 C42 C45 105.9(5) . . . . ?
C47 C41 C42 C43 -60.1(6) . . . . ?
C57 O56 C4 C5 56.6(6) . . . . ?
C57 O56 C4 C3 -118.9(5) . . . . ?
C51 O53 C52 C2 32.0(10) . . . . ?
C51 O53 C52 C50 -139.4(8) . . . . ?
C51 C44 C43 C42 -170.3(6) . . . . ?
C51 C44 C43 C93 2.9(8) . . . . ?
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
-0.4122 -8.6332 0.2858 0.0262 0.1187 0.9926
-7.8321 0.9656 -1.4316 0.2267 0.9503 0.2134
-7.1129 7.4755 -1.5745 0.1950 0.8108 -0.5518
3.1438 6.7573 0.2775 -0.1027 -0.4380 -0.8931
7.3970 -7.0041 1.6054 -0.2041 -0.8493 0.4869
0.7721 -9.1444 0.7383 0.0065 -0.0295 0.9995
-5.5297 -0.2898 -7.7820 -0.2704 0.9070 0.3229
0.1254 8.6734 0.5052 0.0356 -0.1123 -0.9930
5.4952 0.4184 7.7383 0.2691 -0.9027 -0.3357
4.8259 -8.2163 6.4702 0.2071 -0.7019 0.6814
0.1661 -6.5985 11.1462 0.6936 -0.3316 0.6395
0.5833 -4.6406 -10.9210 -0.7208 0.3415 0.6032
-0.6247 5.8324 9.3662 0.6251 -0.2956 -0.7224
0.1533 2.8588 -13.8860 -0.8840 0.4211 -0.2030
-5.1873 2.1023 12.0016 0.9729 0.1816 -0.1432
5.1500 -0.7308 -12.2070 -0.9830 -0.1832 -0.0090
4.3216 -6.4719 -8.9831 -0.7508 -0.1414 0.6452
7.2899 0.5104 -6.8582 -0.7290 -0.6230 -0.2834
