#------------------------------------------------------------------------------
#$Date: 2023-10-25 00:59:30 +0300 (Wed, 25 Oct 2023) $
#$Revision: 287093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/22/7132258.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_7132258
loop_
_publ_author_name
'Murata, Yukihiro'
'Özen, Cihan'
'Maeda, Satoshi'
'Fukushima, Takanori'
'Shoji, Yoshiaki'
_publ_section_title
;
 Skeletal rearrangement of a boron-containing annulenic molecule into a
 macrocycle bridged by an electronically stabilized boron cation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04830F
_journal_year                    2023
_chemical_formula_moiety         'C36 H45 B'
_chemical_formula_sum            'C36 H45 B'
_chemical_formula_weight         488.53
_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             2023-08-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-09-27 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.6346(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.31009(11)
_cell_length_b                   9.47225(5)
_cell_length_c                   24.91264(13)
_cell_measurement_reflns_used    60496
_cell_measurement_temperature    93
_cell_measurement_theta_max      76.6730
_cell_measurement_theta_min      2.4420
_cell_volume                     5451.93(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93
_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 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  26.00   0.50    1.62    --  -46.27  80.00-133.00  192
  2  ω    -25.00  70.00   0.50    1.62    --   46.27 -80.00 103.00  190
  3  ω   -175.00 -80.00   0.50    6.49    -- -102.00 -80.00 103.00  190
  4  ω     84.00 178.00   0.50    6.49    --  104.75  80.00-133.00  188
  5  ω     32.00 129.00   0.50    6.49    --  104.75 -80.00 103.00  194
  6  ω    -19.00  29.00   0.50    1.62    --  -46.27  19.00 120.00   96
  7  ω    -32.00  27.00   0.50    1.62    --  -46.27  37.00 -30.00  118
  8  ω    -19.00  29.00   0.50    1.62    --  -46.27  19.00-150.00   96
  9  ω    -32.00  27.00   0.50    1.62    --  -46.27  37.00-120.00  118
 10  ω    -60.00 -29.00   0.50    6.49    -- -102.00  61.00-150.00   62
 11  ω    -60.00 -29.00   0.50    6.49    -- -102.00  61.00-180.00   62
 12  ω    -90.00 -29.00   0.50    6.49    -- -102.00  77.00  60.00  122
 13  ω   -126.00 -29.00   0.50    6.49    -- -102.00  80.00-133.00  194
 14  ω    -60.00 -29.00   0.50    6.49    -- -102.00  61.00 -60.00   62
 15  ω    -60.00 -29.00   0.50    6.49    -- -102.00  61.00  60.00   62
 16  ω     33.00  62.00   0.50    6.49    --  104.75 -45.00-180.00   58
 17  ω     33.00  62.00   0.50    6.49    --  104.75 -45.00 -60.00   58
 18  ω     33.00  62.00   0.50    6.49    --  104.75 -45.00 150.00   58
 19  ω     32.00 106.00   0.50    6.49    --  104.75 -94.00 -30.00  148
 20  ω     33.00  62.00   0.50    6.49    --  104.75 -45.00  90.00   58
 21  ω     32.00  82.00   0.50    6.49    --  104.75 -61.00   0.00  100
 22  ω     92.00 177.00   0.50    6.49    --  104.75  45.00-180.00  170
 23  ω     33.00  62.00   0.50    6.49    --  104.75 -45.00-120.00   58
 24  ω     31.00 118.00   0.50    1.62    --   46.27  57.00   0.00  174
 25  ω     31.00 118.00   0.50    1.62    --   46.27  57.00 120.00  174
 26  ω     31.00 118.00   0.50    1.62    --   46.27  57.00  30.00  174
 27  ω     24.00 118.00   0.50    1.62    --   46.27  77.00 -90.00  188
 28  ω     24.00 118.00   0.50    1.62    --   46.27  77.00 150.00  188
 29  ω     24.00 118.00   0.50    1.62    --   46.27  77.00-150.00  188
 30  ω   -175.00-116.00   0.50    6.49    -- -102.00 -77.00-180.00  118
 31  ω   -175.00 -85.00   0.50    6.49    -- -102.00 -61.00  60.00  180
 32  ω   -175.00 -79.00   0.50    6.49    -- -102.00 -77.00-120.00  192
 33  ω   -175.00 -79.00   0.50    6.49    -- -102.00 -77.00 150.00  192
 34  ω   -174.00 -89.00   0.50    6.49    -- -102.00 -45.00  30.00  170
 35  ω   -175.00 -79.00   0.50    6.49    -- -102.00 -77.00 120.00  192
 36  ω     92.00 178.00   0.50    6.49    --  104.75  30.00 -30.00  172
 37  ω     92.00 177.00   0.50    6.49    --  104.75  45.00   0.00  170
 38  ω     32.00 112.00   0.50    6.49    --  104.75-125.00 -30.00  160
 39  ω     88.00 178.00   0.50    6.49    --  104.75  61.00 -90.00  180
 40  ω     91.00 178.00   0.50    6.49    --  104.75  15.00 150.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0297811000
_diffrn_orient_matrix_UB_12      -0.1352226000
_diffrn_orient_matrix_UB_13      0.0166929000
_diffrn_orient_matrix_UB_21      -0.0538987000
_diffrn_orient_matrix_UB_22      0.0353465000
_diffrn_orient_matrix_UB_23      -0.0405315000
_diffrn_orient_matrix_UB_31      0.0255566000
_diffrn_orient_matrix_UB_32      -0.0831710000
_diffrn_orient_matrix_UB_33      -0.0444097000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            108653
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.959
_diffrn_reflns_theta_min         2.439
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       prism
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         11313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0393
_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)+(0.0458P)²+2.5293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10289
_reflns_number_total             11313
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04830f2.cif
_cod_data_source_block           mrt0462_autored
_cod_database_code               7132258
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C36BH45
_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   0.976
_shelx_estimated_absorpt_t_min   0.940
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Sof(H59C)=Sof(H59D)=Sof(C60B)=Sof(H60C)=Sof(H60D)=Sof(C61B)=Sof(H61C)=
 Sof(H61D)=Sof(H62C)=Sof(H62D)=1-FVAR(1)
 Sof(H59A)=Sof(H59B)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(C61A)=Sof(H61A)=
 Sof(H61B)=Sof(H62A)=Sof(H62B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C20(H20), C56(H56)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C50(H50A,
 H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B),
 C55(H55A,H55B), C58(H58A,H58B), C59(H59A,H59B), C59(H59C,H59D), C60A(H60A,
 H60B), C61A(H61A,H61B), C60B(H60C,H60D), C61B(H61C,H61D), C62(H62A,H62B),
 C62(H62C,H62D), C63(H63A,H63B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B),
  C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C39(H39), C40(H40), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48)
;
_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 1.145
_oxdiff_exptl_absorpt_empirical_full_min 0.913
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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.70241(4) 0.36607(11) 0.50069(4) 0.0151(2) Uani 1 1 d . . . . .
C2 C 0.64726(4) 0.31346(12) 0.46650(4) 0.0155(2) Uani 1 1 d . . . . .
C3 C 0.63252(5) 0.17839(12) 0.44746(4) 0.0173(2) Uani 1 1 d . . . . .
H3 H 0.658166 0.101548 0.456544 0.021 Uiso 1 1 calc R U . . .
C4 C 0.57978(5) 0.15674(13) 0.41493(4) 0.0200(2) Uani 1 1 d . . . . .
H4 H 0.569492 0.064342 0.402294 0.024 Uiso 1 1 calc R U . . .
C5 C 0.54194(5) 0.26853(13) 0.40068(5) 0.0223(2) Uani 1 1 d . . . . .
H5 H 0.506384 0.252084 0.378153 0.027 Uiso 1 1 calc R U . . .
C6 C 0.55609(5) 0.40392(13) 0.41933(4) 0.0200(2) Uani 1 1 d . . . . .
H6 H 0.530366 0.480465 0.409968 0.024 Uiso 1 1 calc R U . . .
C7 C 0.60872(5) 0.42560(12) 0.45204(4) 0.0166(2) Uani 1 1 d . . . . .
C8 C 0.63379(5) 0.55520(12) 0.47695(4) 0.0172(2) Uani 1 1 d . . . . .
C9 C 0.61113(5) 0.69166(12) 0.47732(5) 0.0212(2) Uani 1 1 d . . . . .
H9 H 0.574619 0.713309 0.457297 0.025 Uiso 1 1 calc R U . . .
C10 C 0.64297(5) 0.79504(12) 0.50749(5) 0.0239(2) Uani 1 1 d . . . . .
H10 H 0.628293 0.888518 0.508031 0.029 Uiso 1 1 calc R U . . .
C11 C 0.69644(5) 0.76237(12) 0.53703(5) 0.0234(2) Uani 1 1 d . . . . .
H11 H 0.717631 0.833739 0.557880 0.028 Uiso 1 1 calc R U . . .
C12 C 0.71912(5) 0.62664(12) 0.53636(5) 0.0200(2) Uani 1 1 d . . . . .
H12 H 0.755453 0.605274 0.556767 0.024 Uiso 1 1 calc R U . . .
C13 C 0.68823(5) 0.52248(12) 0.50560(4) 0.0165(2) Uani 1 1 d . . . . .
C14 C 0.71135(5) 0.30661(12) 0.55980(4) 0.0170(2) Uani 1 1 d . . . . .
H14A H 0.746251 0.352237 0.579334 0.020 Uiso 1 1 calc R U . . .
H14B H 0.677994 0.337331 0.577688 0.020 Uiso 1 1 calc R U . . .
C15 C 0.71811(5) 0.14579(12) 0.56796(5) 0.0197(2) Uani 1 1 d . . . . .
H15A H 0.686399 0.110763 0.587189 0.024 Uiso 1 1 calc R U . . .
H15B H 0.714321 0.099294 0.532072 0.024 Uiso 1 1 calc R U . . .
C16 C 0.77641(5) 0.10391(12) 0.60029(5) 0.0208(2) Uani 1 1 d . . . . .
H16A H 0.780562 0.151316 0.636007 0.025 Uiso 1 1 calc R U . . .
H16B H 0.776846 0.000711 0.606618 0.025 Uiso 1 1 calc R U . . .
C17 C 0.82767(5) 0.14381(12) 0.57096(5) 0.0206(2) Uani 1 1 d . . . . .
H17A H 0.864021 0.126996 0.595530 0.025 Uiso 1 1 calc R U . . .
H17B H 0.825532 0.245901 0.562420 0.025 Uiso 1 1 calc R U . . .
C18 C 0.82973(5) 0.06091(12) 0.51851(5) 0.0224(2) Uani 1 1 d . . . . .
H18A H 0.789636 0.049316 0.500203 0.027 Uiso 1 1 calc R U . . .
H18B H 0.845167 -0.034510 0.528026 0.027 Uiso 1 1 calc R U . . .
C19 C 0.86625(5) 0.12739(13) 0.47817(5) 0.0227(2) Uani 1 1 d . . . . .
H19A H 0.876900 0.051486 0.454020 0.027 Uiso 1 1 calc R U . . .
H19B H 0.902622 0.162361 0.498963 0.027 Uiso 1 1 calc R U . . .
C20 C 0.83958(4) 0.24902(12) 0.44228(4) 0.0172(2) Uani 1 1 d . . . . .
H20 H 0.863054 0.267865 0.412245 0.021 Uiso 1 1 calc R U . . .
C21 C 0.77511(4) 0.23089(11) 0.41966(4) 0.0155(2) Uani 1 1 d . . . . .
C22 C 0.75208(5) 0.09976(11) 0.38979(4) 0.0174(2) Uani 1 1 d . . . . .
H22A H 0.710733 0.113640 0.375638 0.021 Uiso 1 1 calc R U . . .
H22B H 0.754892 0.018945 0.415206 0.021 Uiso 1 1 calc R U . . .
C23 C 0.78617(5) 0.06609(12) 0.34251(5) 0.0205(2) Uani 1 1 d . . . . .
H23A H 0.825325 0.033477 0.357713 0.025 Uiso 1 1 calc R U . . .
H23B H 0.766723 -0.013147 0.321484 0.025 Uiso 1 1 calc R U . . .
C24 C 0.79260(5) 0.18835(12) 0.30364(5) 0.0218(2) Uani 1 1 d . . . . .
H24A H 0.815565 0.155052 0.275431 0.026 Uiso 1 1 calc R U . . .
H24B H 0.814917 0.264564 0.324055 0.026 Uiso 1 1 calc R U . . .
C25 C 0.73557(5) 0.25106(13) 0.27552(5) 0.0237(2) Uani 1 1 d . . . . .
H25A H 0.738463 0.260140 0.236378 0.028 Uiso 1 1 calc R U . . .
H25B H 0.704010 0.183353 0.279325 0.028 Uiso 1 1 calc R U . . .
C26 C 0.71859(5) 0.39485(13) 0.29655(4) 0.0214(2) Uani 1 1 d . . . . .
H26A H 0.684422 0.429938 0.272366 0.026 Uiso 1 1 calc R U . . .
H26B H 0.750726 0.461735 0.293891 0.026 Uiso 1 1 calc R U . . .
C27 C 0.70435(5) 0.39733(12) 0.35506(4) 0.0188(2) Uani 1 1 d . . . . .
H27A H 0.687898 0.490716 0.362277 0.023 Uiso 1 1 calc R U . . .
H27B H 0.674408 0.325212 0.358843 0.023 Uiso 1 1 calc R U . . .
C28 C 0.75584(4) 0.36978(11) 0.39664(4) 0.0155(2) Uani 1 1 d . . . . .
C29 C 0.78859(5) 0.46968(12) 0.42851(4) 0.0165(2) Uani 1 1 d . . . . .
C30 C 0.78356(5) 0.62711(12) 0.42595(5) 0.0208(2) Uani 1 1 d . . . . .
H30A H 0.794613 0.667491 0.462519 0.025 Uiso 1 1 calc R U . . .
H30B H 0.742953 0.654054 0.413413 0.025 Uiso 1 1 calc R U . . .
C31 C 0.82335(6) 0.68668(13) 0.38677(5) 0.0281(3) Uani 1 1 d . . . . .
H31A H 0.805293 0.667795 0.349211 0.034 Uiso 1 1 calc R U . . .
H31B H 0.825657 0.790402 0.391461 0.034 Uiso 1 1 calc R U . . .
C32 C 0.88486(6) 0.62724(15) 0.39382(5) 0.0315(3) Uani 1 1 d . . . . .
H32A H 0.906742 0.673771 0.367313 0.038 Uiso 1 1 calc R U . . .
H32B H 0.882850 0.525256 0.385082 0.038 Uiso 1 1 calc R U . . .
C33 C 0.91861(6) 0.64580(16) 0.45067(6) 0.0334(3) Uani 1 1 d . . . . .
H33A H 0.899510 0.720779 0.469572 0.040 Uiso 1 1 calc R U . . .
H33B H 0.958030 0.679473 0.446689 0.040 Uiso 1 1 calc R U . . .
C34 C 0.92427(5) 0.51295(15) 0.48712(5) 0.0271(3) Uani 1 1 d . . . . .
H34A H 0.937791 0.434073 0.465944 0.033 Uiso 1 1 calc R U . . .
H34B H 0.954839 0.531143 0.517895 0.033 Uiso 1 1 calc R U . . .
C35 C 0.86959(5) 0.46377(13) 0.51026(4) 0.0197(2) Uani 1 1 d . . . . .
H35A H 0.881337 0.400068 0.541284 0.024 Uiso 1 1 calc R U . . .
H35B H 0.850659 0.547159 0.524212 0.024 Uiso 1 1 calc R U . . .
C36 C 0.82601(4) 0.38804(12) 0.47011(4) 0.0165(2) Uani 1 1 d . . . . .
C37 C 0.61432(4) 0.24181(11) 0.71749(4) 0.0164(2) Uani 1 1 d . . . . .
C38 C 0.62249(5) 0.39900(12) 0.70780(5) 0.0178(2) Uani 1 1 d . . . . .
C39 C 0.64861(5) 0.50044(12) 0.74339(5) 0.0217(2) Uani 1 1 d . . . . .
H39 H 0.662024 0.476575 0.779946 0.026 Uiso 1 1 calc R U . . .
C40 C 0.65483(5) 0.63747(13) 0.72467(5) 0.0261(3) Uani 1 1 d . . . . .
H40 H 0.672362 0.707397 0.748824 0.031 Uiso 1 1 calc R U . . .
C41 C 0.63573(5) 0.67340(13) 0.67115(6) 0.0274(3) Uani 1 1 d . . . . .
H41 H 0.640462 0.767358 0.659147 0.033 Uiso 1 1 calc R U . . .
C42 C 0.60978(5) 0.57307(13) 0.63504(5) 0.0238(2) Uani 1 1 d . . . . .
H42 H 0.596598 0.597429 0.598493 0.029 Uiso 1 1 calc R U . . .
C43 C 0.60356(5) 0.43585(12) 0.65374(5) 0.0194(2) Uani 1 1 d . . . . .
C44 C 0.58255(5) 0.30814(12) 0.62453(5) 0.0188(2) Uani 1 1 d . . . . .
C45 C 0.55850(5) 0.29049(14) 0.57070(5) 0.0232(2) Uani 1 1 d . . . . .
H45 H 0.552274 0.369432 0.547124 0.028 Uiso 1 1 calc R U . . .
C46 C 0.54379(5) 0.15519(15) 0.55215(5) 0.0258(3) Uani 1 1 d . . . . .
H46 H 0.527444 0.141322 0.515522 0.031 Uiso 1 1 calc R U . . .
C47 C 0.55283(5) 0.04000(13) 0.58682(5) 0.0231(2) Uani 1 1 d . . . . .
H47 H 0.543219 -0.052097 0.573447 0.028 Uiso 1 1 calc R U . . .
C48 C 0.57589(5) 0.05796(12) 0.64113(5) 0.0193(2) Uani 1 1 d . . . . .
H48 H 0.581273 -0.021092 0.664728 0.023 Uiso 1 1 calc R U . . .
C49 C 0.59089(4) 0.19290(12) 0.66026(4) 0.0170(2) Uani 1 1 d . . . . .
C50 C 0.67589(5) 0.18134(12) 0.73749(5) 0.0195(2) Uani 1 1 d . . . . .
H50A H 0.701710 0.209814 0.710895 0.023 Uiso 1 1 calc R U . . .
H50B H 0.690268 0.228914 0.772052 0.023 Uiso 1 1 calc R U . . .
C51 C 0.68336(5) 0.02088(12) 0.74667(5) 0.0213(2) Uani 1 1 d . . . . .
H51A H 0.646593 -0.026912 0.732801 0.026 Uiso 1 1 calc R U . . .
H51B H 0.713496 -0.013947 0.725469 0.026 Uiso 1 1 calc R U . . .
C52 C 0.70032(5) -0.01974(13) 0.80630(5) 0.0218(2) Uani 1 1 d . . . . .
H52A H 0.707906 -0.122537 0.808727 0.026 Uiso 1 1 calc R U . . .
H52B H 0.736594 0.029663 0.820554 0.026 Uiso 1 1 calc R U . . .
C53 C 0.65352(5) 0.01736(13) 0.84145(5) 0.0218(2) Uani 1 1 d . . . . .
H53A H 0.644299 0.119074 0.837104 0.026 Uiso 1 1 calc R U . . .
H53B H 0.669005 0.001039 0.879906 0.026 Uiso 1 1 calc R U . . .
C54 C 0.59764(5) -0.06782(12) 0.82781(5) 0.0223(2) Uani 1 1 d . . . . .
H54A H 0.604378 -0.164170 0.842721 0.027 Uiso 1 1 calc R U . . .
H54B H 0.589312 -0.076594 0.787934 0.027 Uiso 1 1 calc R U . . .
C55 C 0.54379(5) -0.00680(13) 0.84890(5) 0.0216(2) Uani 1 1 d . . . . .
H55A H 0.515161 -0.083958 0.849041 0.026 Uiso 1 1 calc R U . . .
H55B H 0.555152 0.021981 0.887034 0.026 Uiso 1 1 calc R U . . .
C56 C 0.51314(5) 0.11908(12) 0.81864(4) 0.0171(2) Uani 1 1 d . . . . .
H56 H 0.474722 0.136689 0.831104 0.020 Uiso 1 1 calc R U . . .
C57 C 0.54763(5) 0.25728(12) 0.81765(4) 0.0177(2) Uani 1 1 d . . . . .
C58 C 0.57786(5) 0.32470(13) 0.86882(5) 0.0230(2) Uani 1 1 d . . . . .
H58A H 0.599460 0.408547 0.858786 0.028 Uiso 1 1 calc R U . . .
H58B H 0.606379 0.256894 0.887028 0.028 Uiso 1 1 calc R U . . .
C59 C 0.53665(5) 0.37035(15) 0.90920(5) 0.0294(3) Uani 1 1 d . . . . .
H59A H 0.559683 0.379782 0.945378 0.035 Uiso 0.887(4) 1 calc R U P A 1
H59B H 0.508376 0.293362 0.911570 0.035 Uiso 0.887(4) 1 calc R U P A 1
H59C H 0.530589 0.288322 0.932419 0.035 Uiso 0.113(4) 1 calc R U P A 2
H59D H 0.556256 0.444454 0.932958 0.035 Uiso 0.113(4) 1 calc R U P A 2
C60A C 0.50253(7) 0.50922(18) 0.89660(7) 0.0312(4) Uani 0.887(4) 1 d . . P A 1
H60A H 0.487054 0.539758 0.929868 0.037 Uiso 0.887(4) 1 calc R U P A 1
H60B H 0.529967 0.582750 0.887762 0.037 Uiso 0.887(4) 1 calc R U P A 1
C61A C 0.45184(6) 0.50284(16) 0.85003(6) 0.0285(4) Uani 0.887(4) 1 d . . P A 1
H61A H 0.440606 0.402797 0.843775 0.034 Uiso 0.887(4) 1 calc R U P A 1
H61B H 0.418293 0.552714 0.861720 0.034 Uiso 0.887(4) 1 calc R U P A 1
C60B C 0.4799(5) 0.4239(15) 0.8861(5) 0.033(4) Uani 0.113(4) 1 d . . P A 2
H60C H 0.454460 0.429851 0.914811 0.040 Uiso 0.113(4) 1 calc R U P A 2
H60D H 0.462006 0.357721 0.857996 0.040 Uiso 0.113(4) 1 calc R U P A 2
C61B C 0.4851(5) 0.5663(14) 0.8616(6) 0.034(4) Uani 0.113(4) 1 d . . P A 2
H61C H 0.525865 0.597821 0.868621 0.040 Uiso 0.113(4) 1 calc R U P A 2
H61D H 0.461266 0.634399 0.879178 0.040 Uiso 0.113(4) 1 calc R U P A 2
C62 C 0.46411(6) 0.56651(13) 0.79632(6) 0.0299(3) Uani 1 1 d . . . . .
H62A H 0.470697 0.669123 0.801576 0.036 Uiso 0.887(4) 1 calc R U P A 1
H62B H 0.429176 0.554681 0.769413 0.036 Uiso 0.887(4) 1 calc R U P A 1
H62C H 0.429124 0.507574 0.787065 0.036 Uiso 0.113(4) 1 calc R U P A 2
H62D H 0.455754 0.663620 0.782801 0.036 Uiso 0.113(4) 1 calc R U P A 2
C63 C 0.51617(5) 0.50350(12) 0.77255(5) 0.0238(2) Uani 1 1 d . . . . .
H63A H 0.515079 0.534143 0.734434 0.029 Uiso 1 1 calc R U . . .
H63B H 0.552569 0.538797 0.793194 0.029 Uiso 1 1 calc R U . . .
C64 C 0.51506(4) 0.34548(12) 0.77504(5) 0.0178(2) Uani 1 1 d . . . . .
C65 C 0.48933(4) 0.25132(11) 0.73601(4) 0.0161(2) Uani 1 1 d . . . . .
C66 C 0.45973(5) 0.28714(12) 0.68038(5) 0.0195(2) Uani 1 1 d . . . . .
H66A H 0.471673 0.217959 0.654213 0.023 Uiso 1 1 calc R U . . .
H66B H 0.472851 0.381568 0.670091 0.023 Uiso 1 1 calc R U . . .
C67 C 0.39337(5) 0.28742(13) 0.67599(5) 0.0219(2) Uani 1 1 d . . . . .
H67A H 0.382002 0.349434 0.704780 0.026 Uiso 1 1 calc R U . . .
H67B H 0.377691 0.329826 0.640759 0.026 Uiso 1 1 calc R U . . .
C68 C 0.36464(5) 0.14361(14) 0.68052(5) 0.0243(2) Uani 1 1 d . . . . .
H68A H 0.377282 0.080188 0.652764 0.029 Uiso 1 1 calc R U . . .
H68B H 0.322231 0.155728 0.671875 0.029 Uiso 1 1 calc R U . . .
C69 C 0.37737(5) 0.07063(13) 0.73603(5) 0.0215(2) Uani 1 1 d . . . . .
H69A H 0.392735 0.142296 0.763112 0.026 Uiso 1 1 calc R U . . .
H69B H 0.340324 0.035918 0.746424 0.026 Uiso 1 1 calc R U . . .
C70 C 0.42006(5) -0.05326(12) 0.73947(5) 0.0207(2) Uani 1 1 d . . . . .
H70A H 0.403260 -0.128328 0.714533 0.025 Uiso 1 1 calc R U . . .
H70B H 0.423961 -0.092125 0.776661 0.025 Uiso 1 1 calc R U . . .
C71 C 0.48101(5) -0.01819(12) 0.72574(4) 0.0170(2) Uani 1 1 d . . . . .
H71A H 0.506643 -0.100655 0.734480 0.020 Uiso 1 1 calc R U . . .
H71B H 0.478761 0.000126 0.686391 0.020 Uiso 1 1 calc R U . . .
C72 C 0.50693(4) 0.10893(11) 0.75654(4) 0.0151(2) Uani 1 1 d . . . . .
B1 B 0.75697(5) 0.33838(13) 0.46822(5) 0.0152(2) Uani 1 1 d . . . . .
B2 B 0.56504(5) 0.21306(13) 0.75654(5) 0.0164(2) 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'
B B 0.0090 0.0039 '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
-2 -3 -13 0.0563
15 -1 -3 0.0526
2 3 13 0.0619
-15 0 1 0.0294
7 -4 -11 0.0777
-3 -4 12 0.0273
-7 4 10 0.0674
-1 -5 8 0.0263
3 5 -10 0.0189
2 -5 10 0.0244
1 4 -12 0.0210
12 1 7 0.0528
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
C2 C1 C14 113.84(9) . . ?
C2 C1 B1 109.12(8) . . ?
C13 C1 C2 100.72(8) . . ?
C13 C1 C14 106.09(8) . . ?
C13 C1 B1 113.00(9) . . ?
C14 C1 B1 113.41(8) . . ?
C3 C2 C1 129.87(10) . . ?
C3 C2 C7 119.12(10) . . ?
C7 C2 C1 110.96(9) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.46(10) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.03(11) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.15(10) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.87(10) . . ?
C7 C6 H6 120.6 . . ?
C2 C7 C8 108.65(9) . . ?
C6 C7 C2 121.37(10) . . ?
C6 C7 C8 129.98(10) . . ?
C9 C8 C7 130.52(10) . . ?
C9 C8 C13 121.16(10) . . ?
C13 C8 C7 108.27(9) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.75(11) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.34(11) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.85(11) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.53(11) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C1 111.34(9) . . ?
C12 C13 C1 129.14(10) . . ?
C12 C13 C8 119.35(10) . . ?
C1 C14 H14A 107.7 . . ?
C1 C14 H14B 107.7 . . ?
H14A C14 H14B 107.1 . . ?
C15 C14 C1 118.57(9) . . ?
C15 C14 H14A 107.7 . . ?
C15 C14 H14B 107.7 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 113.06(9) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 112.26(9) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C16 C17 C18 113.34(10) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C17 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
C17 C18 C19 115.55(10) . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C18 C19 H19A 107.8 . . ?
C18 C19 H19B 107.8 . . ?
C18 C19 C20 118.10(9) . . ?
H19A C19 H19B 107.1 . . ?
C20 C19 H19A 107.8 . . ?
C20 C19 H19B 107.8 . . ?
C19 C20 H20 110.5 . . ?
C19 C20 C21 115.33(9) . . ?
C19 C20 C36 118.04(9) . . ?
C21 C20 H20 110.5 . . ?
C36 C20 H20 110.5 . . ?
C36 C20 C21 90.64(8) . . ?
C20 C21 B1 89.75(8) . . ?
C22 C21 C20 122.48(9) . . ?
C22 C21 B1 138.38(9) . . ?
C28 C21 C20 105.86(9) . . ?
C28 C21 C22 118.05(9) . . ?
C28 C21 B1 69.37(7) . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C21 C22 C23 111.21(9) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C22 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 C22 115.56(9) . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C23 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
C23 C24 C25 115.44(10) . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C24 C25 H25A 108.3 . . ?
C24 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 C24 115.80(10) . . ?
C26 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C25 C26 H26A 108.3 . . ?
C25 C26 H26B 108.3 . . ?
C25 C26 C27 115.88(10) . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 C26 113.46(9) . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C21 C28 C27 126.56(10) . . ?
C21 C28 B1 60.46(7) . . ?
C27 C28 B1 128.04(9) . . ?
C29 C28 C21 105.49(9) . . ?
C29 C28 C27 127.00(10) . . ?
C29 C28 B1 67.33(7) . . ?
C28 C29 C30 128.14(10) . . ?
C28 C29 C36 105.72(9) . . ?
C28 C29 B1 67.20(7) . . ?
C30 C29 B1 132.37(9) . . ?
C36 C29 C30 125.85(10) . . ?
C36 C29 B1 60.15(7) . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C29 C30 C31 109.97(10) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C30 C31 H31A 108.5 . . ?
C30 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 C30 115.27(10) . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C31 C32 H32A 108.5 . . ?
C31 C32 H32B 108.5 . . ?
C31 C32 C33 114.93(11) . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C32 C33 H33A 108.2 . . ?
C32 C33 H33B 108.2 . . ?
C32 C33 C34 116.19(11) . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
C33 C34 H34A 108.0 . . ?
C33 C34 H34B 108.0 . . ?
H34A C34 H34B 107.3 . . ?
C35 C34 C33 117.11(11) . . ?
C35 C34 H34A 108.0 . . ?
C35 C34 H34B 108.0 . . ?
C34 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C34 114.43(9) . . ?
C36 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C20 C36 B1 90.08(8) . . ?
C29 C36 C20 105.58(9) . . ?
C29 C36 C35 119.85(10) . . ?
C29 C36 B1 69.63(7) . . ?
C35 C36 C20 122.97(9) . . ?
C35 C36 B1 135.51(9) . . ?
C38 C37 C49 100.66(9) . . ?
C38 C37 C50 106.23(9) . . ?
C38 C37 B2 111.83(9) . . ?
C49 C37 C50 112.64(9) . . ?
C49 C37 B2 108.32(8) . . ?
C50 C37 B2 116.10(9) . . ?
C39 C38 C37 128.82(10) . . ?
C39 C38 C43 119.64(11) . . ?
C43 C38 C37 111.38(10) . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 119.08(11) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.97(12) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.62(11) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.8 . . ?
C41 C42 C43 118.46(11) . . ?
C43 C42 H42 120.8 . . ?
C38 C43 C44 108.27(10) . . ?
C42 C43 C38 121.23(11) . . ?
C42 C43 C44 130.36(11) . . ?
C45 C44 C43 130.07(11) . . ?
C45 C44 C49 121.37(11) . . ?
C49 C44 C43 108.55(10) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.73(11) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.44(11) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.86(11) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.32(11) . . ?
C49 C48 H48 120.3 . . ?
C44 C49 C37 110.94(10) . . ?
C48 C49 C37 129.76(10) . . ?
C48 C49 C44 119.25(10) . . ?
C37 C50 H50A 107.5 . . ?
C37 C50 H50B 107.5 . . ?
H50A C50 H50B 107.0 . . ?
C51 C50 C37 119.25(9) . . ?
C51 C50 H50A 107.5 . . ?
C51 C50 H50B 107.5 . . ?
C50 C51 H51A 108.9 . . ?
C50 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 C50 113.57(10) . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 C51 112.66(9) . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C52 C53 H53A 108.8 . . ?
C52 C53 H53B 108.8 . . ?
C52 C53 C54 113.75(10) . . ?
H53A C53 H53B 107.7 . . ?
C54 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
C53 C54 H54A 108.3 . . ?
C53 C54 H54B 108.3 . . ?
C53 C54 C55 115.81(10) . . ?
H54A C54 H54B 107.4 . . ?
C55 C54 H54A 108.3 . . ?
C55 C54 H54B 108.3 . . ?
C54 C55 H55A 107.8 . . ?
C54 C55 H55B 107.8 . . ?
H55A C55 H55B 107.1 . . ?
C56 C55 C54 118.18(9) . . ?
C56 C55 H55A 107.8 . . ?
C56 C55 H55B 107.8 . . ?
C55 C56 H56 110.8 . . ?
C55 C56 C57 117.30(9) . . ?
C55 C56 C72 114.90(9) . . ?
C57 C56 H56 110.8 . . ?
C72 C56 H56 110.8 . . ?
C72 C56 C57 90.95(8) . . ?
C56 C57 B2 89.54(8) . . ?
C58 C57 C56 122.11(10) . . ?
C58 C57 B2 136.63(9) . . ?
C64 C57 C56 105.83(9) . . ?
C64 C57 C58 120.22(10) . . ?
C64 C57 B2 69.70(8) . . ?
C57 C58 H58A 108.7 . . ?
C57 C58 H58B 108.7 . . ?
C57 C58 C59 114.01(9) . . ?
H58A C58 H58B 107.6 . . ?
C59 C58 H58A 108.7 . . ?
C59 C58 H58B 108.7 . . ?
C58 C59 H59A 108.0 . . ?
C58 C59 H59B 108.0 . . ?
C58 C59 H59C 108.1 . . ?
C58 C59 H59D 108.1 . . ?
C58 C59 C60A 117.00(12) . . ?
H59A C59 H59B 107.3 . . ?
H59C C59 H59D 107.3 . . ?
C60A C59 H59A 108.0 . . ?
C60A C59 H59B 108.0 . . ?
C60B C59 C58 116.7(5) . . ?
C60B C59 H59C 108.1 . . ?
C60B C59 H59D 108.1 . . ?
C59 C60A H60A 108.2 . . ?
C59 C60A H60B 108.2 . . ?
H60A C60A H60B 107.4 . . ?
C61A C60A C59 116.15(13) . . ?
C61A C60A H60A 108.2 . . ?
C61A C60A H60B 108.2 . . ?
C60A C61A H61A 108.4 . . ?
C60A C61A H61B 108.4 . . ?
H61A C61A H61B 107.5 . . ?
C62 C61A C60A 115.40(13) . . ?
C62 C61A H61A 108.4 . . ?
C62 C61A H61B 108.4 . . ?
C59 C60B H60C 109.5 . . ?
C59 C60B H60D 109.5 . . ?
C59 C60B C61B 110.9(10) . . ?
H60C C60B H60D 108.0 . . ?
C61B C60B H60C 109.5 . . ?
C61B C60B H60D 109.5 . . ?
C60B C61B H61C 109.2 . . ?
C60B C61B H61D 109.2 . . ?
C60B C61B C62 112.2(9) . . ?
H61C C61B H61D 107.9 . . ?
C62 C61B H61C 109.2 . . ?
C62 C61B H61D 109.2 . . ?
C61A C62 H62A 108.4 . . ?
C61A C62 H62B 108.4 . . ?
C61A C62 C63 115.62(11) . . ?
C61B C62 H62C 111.0 . . ?
C61B C62 H62D 111.0 . . ?
H62A C62 H62B 107.4 . . ?
H62C C62 H62D 109.0 . . ?
C63 C62 C61B 103.6(4) . . ?
C63 C62 H62A 108.4 . . ?
C63 C62 H62B 108.4 . . ?
C63 C62 H62C 111.0 . . ?
C63 C62 H62D 111.0 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C64 C63 C62 110.64(10) . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C57 C64 C63 125.73(10) . . ?
C57 C64 B2 60.37(7) . . ?
C63 C64 B2 131.72(9) . . ?
C65 C64 C57 105.74(9) . . ?
C65 C64 C63 128.18(11) . . ?
C65 C64 B2 67.15(7) . . ?
C64 C65 C66 126.92(10) . . ?
C64 C65 C72 105.54(9) . . ?
C64 C65 B2 67.53(7) . . ?
C66 C65 B2 128.14(9) . . ?
C72 C65 C66 126.61(10) . . ?
C72 C65 B2 60.30(7) . . ?
C65 C66 H66A 108.8 . . ?
C65 C66 H66B 108.8 . . ?
C65 C66 C67 113.62(9) . . ?
H66A C66 H66B 107.7 . . ?
C67 C66 H66A 108.8 . . ?
C67 C66 H66B 108.8 . . ?
C66 C67 H67A 108.3 . . ?
C66 C67 H67B 108.3 . . ?
H67A C67 H67B 107.4 . . ?
C68 C67 C66 116.11(10) . . ?
C68 C67 H67A 108.3 . . ?
C68 C67 H67B 108.3 . . ?
C67 C68 H68A 108.4 . . ?
C67 C68 H68B 108.4 . . ?
C67 C68 C69 115.62(10) . . ?
H68A C68 H68B 107.4 . . ?
C69 C68 H68A 108.4 . . ?
C69 C68 H68B 108.4 . . ?
C68 C69 H69A 108.3 . . ?
C68 C69 H69B 108.3 . . ?
H69A C69 H69B 107.4 . . ?
C70 C69 C68 116.10(10) . . ?
C70 C69 H69A 108.3 . . ?
C70 C69 H69B 108.3 . . ?
C69 C70 H70A 108.4 . . ?
C69 C70 H70B 108.4 . . ?
C69 C70 C71 115.67(9) . . ?
H70A C70 H70B 107.4 . . ?
C71 C70 H70A 108.4 . . ?
C71 C70 H70B 108.4 . . ?
C70 C71 H71A 109.2 . . ?
C70 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
C72 C71 C70 112.18(9) . . ?
C72 C71 H71A 109.2 . . ?
C72 C71 H71B 109.2 . . ?
C56 C72 B2 89.72(8) . . ?
C65 C72 C56 105.98(9) . . ?
C65 C72 C71 118.49(9) . . ?
C65 C72 B2 69.56(7) . . ?
C71 C72 C56 122.61(9) . . ?
C71 C72 B2 137.58(9) . . ?
C1 B1 C21 138.56(9) . . ?
C1 B1 C28 123.95(8) . . ?
C1 B1 C29 124.59(9) . . ?
C1 B1 C36 139.35(9) . . ?
C21 B1 C28 50.17(6) . . ?
C21 B1 C29 82.10(7) . . ?
C28 B1 C29 45.47(6) . . ?
C36 B1 C21 81.78(7) . . ?
C36 B1 C28 82.48(7) . . ?
C36 B1 C29 50.22(6) . . ?
C37 B2 C57 140.93(9) . . ?
C37 B2 C64 124.47(9) . . ?
C37 B2 C65 122.59(9) . . ?
C37 B2 C72 137.30(9) . . ?
C57 B2 C64 49.92(6) . . ?
C57 B2 C65 82.07(7) . . ?
C65 B2 C64 45.32(6) . . ?
C72 B2 C57 81.61(8) . . ?
C72 B2 C64 81.98(7) . . ?
C72 B2 C65 50.14(6) . . ?
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
C1 C2 1.5284(14) . ?
C1 C13 1.5265(15) . ?
C1 C14 1.5645(15) . ?
C1 B1 1.6166(15) . ?
C2 C3 1.3917(15) . ?
C2 C7 1.4067(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.3947(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.3937(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3887(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.3950(15) . ?
C7 C8 1.4619(15) . ?
C8 C9 1.3969(16) . ?
C8 C13 1.4053(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.3880(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3954(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3910(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.3900(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5422(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5367(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.5286(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5307(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.5359(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5379(15) . ?
C20 H20 1.0000 . ?
C20 C21 1.5429(14) . ?
C20 C36 1.5405(15) . ?
C21 C22 1.5095(15) . ?
C21 C28 1.4810(15) . ?
C21 B1 1.6778(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5393(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5297(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.5374(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.5302(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.5375(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.5005(14) . ?
C28 C29 1.3956(15) . ?
C28 B1 1.8048(16) . ?
C29 C30 1.4965(15) . ?
C29 C36 1.4809(15) . ?
C29 B1 1.8065(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.5402(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.5286(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.5361(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.5472(19) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.5392(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.5089(15) . ?
C36 B1 1.6713(15) . ?
C37 C38 1.5244(15) . ?
C37 C49 1.5291(15) . ?
C37 C50 1.5640(14) . ?
C37 B2 1.6238(16) . ?
C38 C39 1.3916(16) . ?
C38 C43 1.4045(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.3933(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.3907(19) . ?
C41 H41 0.9500 . ?
C41 C42 1.3905(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.3948(16) . ?
C43 C44 1.4622(16) . ?
C44 C45 1.3931(16) . ?
C44 C49 1.4057(16) . ?
C45 H45 0.9500 . ?
C45 C46 1.3898(19) . ?
C46 H46 0.9500 . ?
C46 C47 1.3902(19) . ?
C47 H47 0.9500 . ?
C47 C48 1.3982(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.3925(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.5435(16) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.5346(16) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.5278(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.5316(16) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.5367(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.5354(15) . ?
C56 H56 1.0000 . ?
C56 C57 1.5382(15) . ?
C56 C72 1.5376(14) . ?
C57 C58 1.5135(15) . ?
C57 C64 1.4789(15) . ?
C57 B2 1.6800(16) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.5422(16) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 H59C 0.9900 . ?
C59 H59D 0.9900 . ?
C59 C60A 1.548(2) . ?
C59 C60B 1.461(13) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C61A 1.543(2) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62 1.529(2) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B C61B 1.49(2) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62 1.635(15) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 H62C 0.9900 . ?
C62 H62D 0.9900 . ?
C62 C63 1.5396(16) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.4984(16) . ?
C64 C65 1.3949(15) . ?
C64 B2 1.8126(16) . ?
C65 C66 1.5027(15) . ?
C65 C72 1.4809(15) . ?
C65 B2 1.8077(16) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.5362(15) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.5286(17) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.5394(17) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.5336(16) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.5412(15) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.5101(14) . ?
C72 B2 1.6757(16) . ?
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 -177.71(10) . . . . ?
C1 C2 C7 C6 177.97(10) . . . . ?
C1 C2 C7 C8 -2.46(12) . . . . ?
C1 C14 C15 C16 119.41(10) . . . . ?
C2 C1 C13 C8 -1.69(11) . . . . ?
C2 C1 C13 C12 173.37(11) . . . . ?
C2 C1 C14 C15 61.91(12) . . . . ?
C2 C1 B1 C21 -23.98(17) . . . . ?
C2 C1 B1 C28 42.18(13) . . . . ?
C2 C1 B1 C29 97.94(11) . . . . ?
C2 C1 B1 C36 164.99(12) . . . . ?
C2 C3 C4 C5 0.77(16) . . . . ?
C2 C7 C8 C9 -175.91(11) . . . . ?
C2 C7 C8 C13 1.30(12) . . . . ?
C3 C2 C7 C6 0.31(16) . . . . ?
C3 C2 C7 C8 179.88(9) . . . . ?
C3 C4 C5 C6 -0.71(17) . . . . ?
C4 C5 C6 C7 0.44(17) . . . . ?
C5 C6 C7 C2 -0.25(16) . . . . ?
C5 C6 C7 C8 -179.71(11) . . . . ?
C6 C7 C8 C9 3.6(2) . . . . ?
C6 C7 C8 C13 -179.18(11) . . . . ?
C7 C2 C3 C4 -0.56(16) . . . . ?
C7 C8 C9 C10 175.73(11) . . . . ?
C7 C8 C13 C1 0.36(12) . . . . ?
C7 C8 C13 C12 -175.25(10) . . . . ?
C8 C9 C10 C11 -0.33(17) . . . . ?
C9 C8 C13 C1 177.88(10) . . . . ?
C9 C8 C13 C12 2.28(16) . . . . ?
C9 C10 C11 C12 0.75(18) . . . . ?
C10 C11 C12 C13 0.36(18) . . . . ?
C11 C12 C13 C1 -176.56(11) . . . . ?
C11 C12 C13 C8 -1.84(16) . . . . ?
C13 C1 C2 C3 179.83(11) . . . . ?
C13 C1 C2 C7 2.50(11) . . . . ?
C13 C1 C14 C15 171.73(9) . . . . ?
C13 C1 B1 C21 -135.14(13) . . . . ?
C13 C1 B1 C28 -68.98(13) . . . . ?
C13 C1 B1 C29 -13.22(14) . . . . ?
C13 C1 B1 C36 53.83(17) . . . . ?
C13 C8 C9 C10 -1.18(17) . . . . ?
C14 C1 C2 C3 -67.09(14) . . . . ?
C14 C1 C2 C7 115.58(10) . . . . ?
C14 C1 C13 C8 -120.55(10) . . . . ?
C14 C1 C13 C12 54.51(14) . . . . ?
C14 C1 B1 C21 104.07(14) . . . . ?
C14 C1 B1 C28 170.23(9) . . . . ?
C14 C1 B1 C29 -134.01(10) . . . . ?
C14 C1 B1 C36 -66.96(16) . . . . ?
C14 C15 C16 C17 -63.27(13) . . . . ?
C15 C16 C17 C18 -66.47(12) . . . . ?
C16 C17 C18 C19 160.28(9) . . . . ?
C17 C18 C19 C20 -79.34(13) . . . . ?
C18 C19 C20 C21 -40.54(14) . . . . ?
C18 C19 C20 C36 64.89(14) . . . . ?
C19 C20 C21 C22 -51.96(14) . . . . ?
C19 C20 C21 C28 168.53(9) . . . . ?
C19 C20 C21 B1 100.10(10) . . . . ?
C19 C20 C36 C29 -166.54(9) . . . . ?
C19 C20 C36 C35 50.64(14) . . . . ?
C19 C20 C36 B1 -97.70(10) . . . . ?
C20 C21 C22 C23 -53.43(13) . . . . ?
C20 C21 C28 C27 158.93(10) . . . . ?
C20 C21 C28 C29 -31.67(11) . . . . ?
C20 C21 C28 B1 -83.58(8) . . . . ?
C20 C21 B1 C1 -154.06(13) . . . . ?
C20 C21 B1 C28 107.08(8) . . . . ?
C20 C21 B1 C29 70.80(7) . . . . ?
C20 C21 B1 C36 20.05(7) . . . . ?
C20 C36 B1 C1 153.93(13) . . . . ?
C20 C36 B1 C21 -20.08(7) . . . . ?
C20 C36 B1 C28 -70.76(7) . . . . ?
C20 C36 B1 C29 -106.62(8) . . . . ?
C21 C20 C36 C29 -47.15(9) . . . . ?
C21 C20 C36 C35 170.03(10) . . . . ?
C21 C20 C36 B1 21.69(8) . . . . ?
C21 C22 C23 C24 -51.34(13) . . . . ?
C21 C28 C29 C30 -174.75(11) . . . . ?
C21 C28 C29 C36 -0.69(11) . . . . ?
C21 C28 C29 B1 -47.92(8) . . . . ?
C21 C28 B1 C1 -127.97(11) . . . . ?
C21 C28 B1 C29 124.71(9) . . . . ?
C21 C28 B1 C36 85.55(8) . . . . ?
C22 C21 C28 C27 17.30(15) . . . . ?
C22 C21 C28 C29 -173.30(9) . . . . ?
C22 C21 C28 B1 134.79(11) . . . . ?
C22 C21 B1 C1 -10.6(2) . . . . ?
C22 C21 B1 C28 -109.44(14) . . . . ?
C22 C21 B1 C29 -145.71(13) . . . . ?
C22 C21 B1 C36 163.53(13) . . . . ?
C22 C23 C24 C25 -58.99(13) . . . . ?
C23 C24 C25 C26 105.60(12) . . . . ?
C24 C25 C26 C27 -65.68(13) . . . . ?
C25 C26 C27 C28 67.80(13) . . . . ?
C26 C27 C28 C21 -91.86(13) . . . . ?
C26 C27 C28 C29 100.96(13) . . . . ?
C26 C27 C28 B1 -170.37(10) . . . . ?
C27 C28 C29 C30 -5.40(18) . . . . ?
C27 C28 C29 C36 168.65(10) . . . . ?
C27 C28 C29 B1 121.43(12) . . . . ?
C27 C28 B1 C1 -12.76(16) . . . . ?
C27 C28 B1 C21 115.21(12) . . . . ?
C27 C28 B1 C29 -120.08(13) . . . . ?
C27 C28 B1 C36 -159.24(11) . . . . ?
C28 C21 C22 C23 81.51(12) . . . . ?
C28 C21 B1 C1 98.86(14) . . . . ?
C28 C21 B1 C29 -36.27(6) . . . . ?
C28 C21 B1 C36 -87.03(7) . . . . ?
C28 C29 C30 C31 -90.54(14) . . . . ?
C28 C29 C36 C20 32.87(11) . . . . ?
C28 C29 C36 C35 177.10(9) . . . . ?
C28 C29 C36 B1 -51.27(9) . . . . ?
C28 C29 B1 C1 -105.85(11) . . . . ?
C28 C29 B1 C21 39.59(7) . . . . ?
C28 C29 B1 C36 125.45(9) . . . . ?
C29 C28 B1 C1 107.32(11) . . . . ?
C29 C28 B1 C21 -124.71(9) . . . . ?
C29 C28 B1 C36 -39.16(7) . . . . ?
C29 C30 C31 C32 -46.53(14) . . . . ?
C29 C36 B1 C1 -99.45(15) . . . . ?
C29 C36 B1 C21 86.53(7) . . . . ?
C29 C36 B1 C28 35.86(7) . . . . ?
C30 C29 C36 C20 -152.90(10) . . . . ?
C30 C29 C36 C35 -8.67(16) . . . . ?
C30 C29 C36 B1 122.96(12) . . . . ?
C30 C29 B1 C1 15.71(17) . . . . ?
C30 C29 B1 C21 161.15(12) . . . . ?
C30 C29 B1 C28 121.56(14) . . . . ?
C30 C29 B1 C36 -112.99(13) . . . . ?
C30 C31 C32 C33 -57.18(15) . . . . ?
C31 C32 C33 C34 103.25(14) . . . . ?
C32 C33 C34 C35 -72.62(15) . . . . ?
C33 C34 C35 C36 76.56(14) . . . . ?
C34 C35 C36 C20 61.47(14) . . . . ?
C34 C35 C36 C29 -76.37(13) . . . . ?
C34 C35 C36 B1 -167.03(12) . . . . ?
C35 C36 B1 C1 12.9(2) . . . . ?
C35 C36 B1 C21 -161.15(13) . . . . ?
C35 C36 B1 C28 148.17(13) . . . . ?
C35 C36 B1 C29 112.31(14) . . . . ?
C36 C20 C21 C22 -173.66(10) . . . . ?
C36 C20 C21 C28 46.83(9) . . . . ?
C36 C20 C21 B1 -21.60(8) . . . . ?
C36 C29 C30 C31 96.53(13) . . . . ?
C36 C29 B1 C1 128.69(12) . . . . ?
C36 C29 B1 C21 -85.86(8) . . . . ?
C36 C29 B1 C28 -125.45(9) . . . . ?
C37 C38 C39 C40 175.70(11) . . . . ?
C37 C38 C43 C42 -176.57(10) . . . . ?
C37 C38 C43 C44 -0.51(12) . . . . ?
C37 C50 C51 C52 -113.00(11) . . . . ?
C38 C37 C49 C44 -4.34(11) . . . . ?
C38 C37 C49 C48 178.15(11) . . . . ?
C38 C37 C50 C51 -175.17(10) . . . . ?
C38 C37 B2 C57 -54.65(18) . . . . ?
C38 C37 B2 C64 12.19(14) . . . . ?
C38 C37 B2 C65 67.20(13) . . . . ?
C38 C37 B2 C72 131.81(13) . . . . ?
C38 C39 C40 C41 -0.46(18) . . . . ?
C38 C43 C44 C45 178.52(11) . . . . ?
C38 C43 C44 C49 -2.37(12) . . . . ?
C39 C38 C43 C42 -0.80(16) . . . . ?
C39 C38 C43 C44 175.26(10) . . . . ?
C39 C40 C41 C42 0.18(18) . . . . ?
C40 C41 C42 C43 -0.19(18) . . . . ?
C41 C42 C43 C38 0.51(17) . . . . ?
C41 C42 C43 C44 -174.58(11) . . . . ?
C42 C43 C44 C45 -5.9(2) . . . . ?
C42 C43 C44 C49 173.21(11) . . . . ?
C43 C38 C39 C40 0.76(16) . . . . ?
C43 C44 C45 C46 177.61(11) . . . . ?
C43 C44 C49 C37 4.34(12) . . . . ?
C43 C44 C49 C48 -177.86(9) . . . . ?
C44 C45 C46 C47 0.17(17) . . . . ?
C45 C44 C49 C37 -176.47(10) . . . . ?
C45 C44 C49 C48 1.34(16) . . . . ?
C45 C46 C47 C48 1.11(17) . . . . ?
C46 C47 C48 C49 -1.17(16) . . . . ?
C47 C48 C49 C37 177.29(10) . . . . ?
C47 C48 C49 C44 -0.04(16) . . . . ?
C49 C37 C38 C39 -172.42(11) . . . . ?
C49 C37 C38 C43 2.86(11) . . . . ?
C49 C37 C50 C51 -65.89(13) . . . . ?
C49 C37 B2 C57 -164.68(13) . . . . ?
C49 C37 B2 C64 -97.85(11) . . . . ?
C49 C37 B2 C65 -42.83(13) . . . . ?
C49 C37 B2 C72 21.77(17) . . . . ?
C49 C44 C45 C46 -1.40(16) . . . . ?
C50 C37 C38 C39 -54.85(14) . . . . ?
C50 C37 C38 C43 120.42(10) . . . . ?
C50 C37 C49 C44 -117.09(10) . . . . ?
C50 C37 C49 C48 65.40(14) . . . . ?
C50 C37 B2 C57 67.46(18) . . . . ?
C50 C37 B2 C64 134.29(10) . . . . ?
C50 C37 B2 C65 -170.69(9) . . . . ?
C50 C37 B2 C72 -106.09(14) . . . . ?
C50 C51 C52 C53 64.00(13) . . . . ?
C51 C52 C53 C54 66.26(13) . . . . ?
C52 C53 C54 C55 -162.33(10) . . . . ?
C53 C54 C55 C56 76.96(13) . . . . ?
C54 C55 C56 C57 -63.10(14) . . . . ?
C54 C55 C56 C72 41.98(14) . . . . ?
C55 C56 C57 C58 -51.95(14) . . . . ?
C55 C56 C57 C64 165.34(9) . . . . ?
C55 C56 C57 B2 96.61(10) . . . . ?
C55 C56 C72 C65 -167.22(9) . . . . ?
C55 C56 C72 C71 52.24(13) . . . . ?
C55 C56 C72 B2 -98.60(10) . . . . ?
C56 C57 C58 C59 -62.25(15) . . . . ?
C56 C57 C64 C63 154.25(11) . . . . ?
C56 C57 C64 C65 -32.11(11) . . . . ?
C56 C57 C64 B2 -83.47(9) . . . . ?
C56 C57 B2 C37 -155.04(14) . . . . ?
C56 C57 B2 C64 107.09(8) . . . . ?
C56 C57 B2 C65 71.23(7) . . . . ?
C56 C57 B2 C72 20.54(7) . . . . ?
C56 C72 B2 C37 155.35(13) . . . . ?
C56 C72 B2 C57 -20.55(7) . . . . ?
C56 C72 B2 C64 -71.02(7) . . . . ?
C56 C72 B2 C65 -107.19(8) . . . . ?
C57 C56 C72 C65 -46.32(9) . . . . ?
C57 C56 C72 C71 173.13(10) . . . . ?
C57 C56 C72 B2 22.29(8) . . . . ?
C57 C58 C59 C60A -78.22(15) . . . . ?
C57 C58 C59 C60B -35.5(7) . . . . ?
C57 C64 C65 C66 -169.14(10) . . . . ?
C57 C64 C65 C72 0.35(11) . . . . ?
C57 C64 C65 B2 -47.46(8) . . . . ?
C57 C64 B2 C37 -130.78(12) . . . . ?
C57 C64 B2 C65 125.33(10) . . . . ?
C57 C64 B2 C72 85.76(8) . . . . ?
C58 C57 C64 C63 10.68(17) . . . . ?
C58 C57 C64 C65 -175.68(10) . . . . ?
C58 C57 C64 B2 132.96(11) . . . . ?
C58 C57 B2 C37 -15.1(2) . . . . ?
C58 C57 B2 C64 -112.96(15) . . . . ?
C58 C57 B2 C65 -148.81(14) . . . . ?
C58 C57 B2 C72 160.50(14) . . . . ?
C58 C59 C60A C61A 74.01(16) . . . . ?
C58 C59 C60B C61B -71.5(9) . . . . ?
C59 C60A C61A C62 -102.30(16) . . . . ?
C59 C60B C61B C62 117.0(9) . . . . ?
C60A C61A C62 C63 56.89(16) . . . . ?
C61A C62 C63 C64 45.74(15) . . . . ?
C60B C61B C62 C63 -79.0(8) . . . . ?
C61B C62 C63 C64 82.4(5) . . . . ?
C62 C63 C64 C57 -97.00(13) . . . . ?
C62 C63 C64 C65 90.79(15) . . . . ?
C62 C63 C64 B2 -176.96(11) . . . . ?
C63 C64 C65 C66 4.29(18) . . . . ?
C63 C64 C65 C72 173.78(11) . . . . ?
C63 C64 C65 B2 125.97(13) . . . . ?
C63 C64 B2 C37 -17.64(18) . . . . ?
C63 C64 B2 C57 113.14(14) . . . . ?
C63 C64 B2 C65 -121.53(15) . . . . ?
C63 C64 B2 C72 -161.10(12) . . . . ?
C64 C57 C58 C59 75.34(14) . . . . ?
C64 C57 B2 C37 97.87(15) . . . . ?
C64 C57 B2 C65 -35.86(7) . . . . ?
C64 C57 B2 C72 -86.55(7) . . . . ?
C64 C65 C66 C67 -101.30(13) . . . . ?
C64 C65 C72 C56 31.55(11) . . . . ?
C64 C65 C72 C71 174.03(9) . . . . ?
C64 C65 C72 B2 -52.01(9) . . . . ?
C64 C65 B2 C37 -108.21(11) . . . . ?
C64 C65 B2 C57 39.07(7) . . . . ?
C64 C65 B2 C72 124.74(9) . . . . ?
C65 C64 B2 C37 103.89(11) . . . . ?
C65 C64 B2 C57 -125.33(10) . . . . ?
C65 C64 B2 C72 -39.57(7) . . . . ?
C65 C66 C67 C68 -69.09(13) . . . . ?
C65 C72 B2 C37 -97.46(14) . . . . ?
C65 C72 B2 C57 86.64(8) . . . . ?
C65 C72 B2 C64 36.17(7) . . . . ?
C66 C65 C72 C56 -158.92(10) . . . . ?
C66 C65 C72 C71 -16.44(15) . . . . ?
C66 C65 C72 B2 117.52(11) . . . . ?
C66 C65 B2 C37 11.90(16) . . . . ?
C66 C65 B2 C57 159.19(11) . . . . ?
C66 C65 B2 C64 120.11(13) . . . . ?
C66 C65 B2 C72 -115.15(13) . . . . ?
C66 C67 C68 C69 66.17(13) . . . . ?
C67 C68 C69 C70 -104.91(12) . . . . ?
C68 C69 C70 C71 59.29(13) . . . . ?
C69 C70 C71 C72 50.35(13) . . . . ?
C70 C71 C72 C56 55.04(13) . . . . ?
C70 C71 C72 C65 -80.92(12) . . . . ?
C70 C71 C72 B2 -171.20(11) . . . . ?
C71 C72 B2 C37 12.8(2) . . . . ?
C71 C72 B2 C57 -163.07(13) . . . . ?
C71 C72 B2 C64 146.45(13) . . . . ?
C71 C72 B2 C65 110.29(14) . . . . ?
C72 C56 C57 C58 -170.79(10) . . . . ?
C72 C56 C57 C64 46.50(10) . . . . ?
C72 C56 C57 B2 -22.23(8) . . . . ?
C72 C65 C66 C67 91.35(13) . . . . ?
C72 C65 B2 C37 127.05(11) . . . . ?
C72 C65 B2 C57 -85.67(8) . . . . ?
C72 C65 B2 C64 -124.74(9) . . . . ?
B1 C1 C2 C3 60.72(14) . . . . ?
B1 C1 C2 C7 -116.61(10) . . . . ?
B1 C1 C13 C8 114.58(10) . . . . ?
B1 C1 C13 C12 -70.36(14) . . . . ?
B1 C1 C14 C15 -63.66(12) . . . . ?
B1 C21 C22 C23 171.43(11) . . . . ?
B1 C21 C28 C27 -117.49(11) . . . . ?
B1 C21 C28 C29 51.92(8) . . . . ?
B1 C28 C29 C30 -126.83(12) . . . . ?
B1 C28 C29 C36 47.22(8) . . . . ?
B1 C29 C30 C31 176.63(10) . . . . ?
B1 C29 C36 C20 84.14(8) . . . . ?
B1 C29 C36 C35 -131.63(11) . . . . ?
B2 C37 C38 C39 72.74(14) . . . . ?
B2 C37 C38 C43 -111.98(10) . . . . ?
B2 C37 C49 C44 113.11(10) . . . . ?
B2 C37 C49 C48 -64.40(14) . . . . ?
B2 C37 C50 C51 59.81(13) . . . . ?
B2 C57 C58 C59 167.18(12) . . . . ?
B2 C57 C64 C63 -122.28(12) . . . . ?
B2 C57 C64 C65 51.36(9) . . . . ?
B2 C64 C65 C66 -121.68(12) . . . . ?
B2 C64 C65 C72 47.81(8) . . . . ?
B2 C65 C66 C67 169.72(10) . . . . ?
B2 C65 C72 C56 83.57(8) . . . . ?
B2 C65 C72 C71 -133.95(11) . . . . ?
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
-1.9799 -3.4392 -12.8341 0.3098 0.5053 0.8054
15.0546 -0.5069 -3.0782 -0.4312 -0.7046 0.5636
1.5249 3.4567 12.9354 -0.2969 -0.4843 -0.8230
-15.1058 0.0047 1.1856 0.4690 0.7663 -0.4391
7.1201 -3.8820 -10.8825 0.1312 -0.0799 0.9881
-2.5690 -3.9613 12.3199 0.8178 -0.5009 -0.2833
-6.9676 4.2280 9.9778 -0.1977 0.1206 -0.9728
-1.3157 -5.4266 7.5976 0.8998 -0.4288 0.0803
2.6866 4.8200 -9.9215 -0.8974 0.4277 0.1084
2.3064 -4.6582 9.8470 0.7256 -0.6881 0.0091
0.5212 4.1947 -11.7821 -0.7794 0.5977 0.1877
12.3472 1.2955 6.8771 -0.4281 -0.8984 -0.0976
