#------------------------------------------------------------------------------
#$Date: 2021-07-29 04:49:56 +0300 (Thu, 29 Jul 2021) $
#$Revision: 267793 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564258.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_1564258
loop_
_publ_author_name
'Jia, Xiangqing'
'Nitsch, Jörn'
'Wu, Zhu'
'Friedrich, Alexandra'
'Krebs, Johannes'
'Krummenacher, Ivo'
'Fantuzzi, Felipe'
'Braunschweig, Holger'
'Moos, Michael'
'Lambert, Christoph'
'Engels, Bernd'
'Marder, Todd B.'
_publ_section_title
;
 One- and Two-Electron Reduction of Triarylborane-Based Helical
 Donor-Acceptor Compounds
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02409D
_journal_year                    2021
_chemical_formula_moiety         'C50 H46 B N, C12 H24 K O6, 3(C4 H8 O)'
_chemical_formula_sum            'C74 H94 B K N O9'
_chemical_formula_weight         1191.41
_chemical_name_systematic
'10-(dimesitylboryl)-N,N-di-p-tolylbenzo[c]phenanthren-4-amine (3-B(Mes)2-[4]helix-9-N(p-Tol)2) monoanion'
_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             2019-09-30
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.03.02 svn.r3394 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2020-11-13 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                98.375(2)
_cell_angle_beta                 90.741(2)
_cell_angle_gamma                103.958(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5786(3)
_cell_length_b                   16.3020(4)
_cell_length_c                   16.8804(3)
_cell_measurement_reflns_used    24252
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.0680
_cell_measurement_theta_min      2.6500
_cell_volume                     3319.24(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  57.00   0.50    7.00    --   50.30 -52.00  -9.00  154
  2  ω      4.00  47.00   0.50    7.00    --   50.30   0.00 -30.00   86
  3  ω     97.00 123.00   0.50   27.00    --  105.75  61.00  60.00   52
  4  ω    132.00 170.00   0.50   27.00    --  105.75  61.00  60.00   76
  5  ω    136.00 178.00   0.50   27.00    --  105.75  52.00 136.00   84
  6  ω    114.00 173.00   0.50   27.00    --  105.75  15.00  60.00  118
  7  ω     96.00 123.00   0.50   27.00    --  105.75  52.00 136.00   54
  8  ω     74.00 104.00   0.50   27.00    --  105.75   0.00  90.00   60
  9  ω     46.00 105.00   0.50    7.00    --   50.30  52.00 136.00  118
 10  ω     34.00  70.00   0.50   27.00    --  105.75 -61.00   0.00   72
 11  ω     36.00 108.00   0.50   27.00    --  105.75-109.00  14.08  144
 12  ω     50.00 116.00   0.50   27.00    --  105.75-131.00  95.07  132
 13  ω     47.00 122.00   0.50   27.00    --  105.75-140.00  -8.93  150
 14  ω     83.00 108.00   0.50   27.00    --  105.75-111.00-123.03   50
 15  ω     40.00 111.00   0.50   27.00    --  105.75-125.00-120.00  142
 16  ω     44.00  85.00   0.50   27.00    --  105.75 -94.00 -90.00   82
 17  ω     35.00 111.00   0.50   27.00    --  105.75-125.00   0.00  152
 18  ω     45.00  71.00   0.50   27.00    --  105.75 -61.00 120.00   52
 19  ω     40.00 106.00   0.50   27.00    --  105.75 -77.00  90.00  132
 20  ω     38.00 108.00   0.50   27.00    --  105.75-107.00 103.59  140
 21  ω     68.00 107.00   0.50   27.00    --  105.75   0.00 -60.00   78
 22  ω    105.00 177.00   0.50   27.00    --  105.75  30.00 -90.00  144
 23  ω     57.00  93.00   0.50   27.00    --  105.75   0.00 -90.00   72
 24  ω     58.00 112.00   0.50   27.00    --  105.75   0.00-150.00  108
 25  ω     39.00  71.00   0.50   27.00    --  105.75-111.00-123.03   64
 26  ω     40.00 109.00   0.50   27.00    --  105.75-114.00 -98.45  138
 27  ω     35.00 110.00   0.50   27.00    --  105.75-125.00-150.00  150
 28  ω     16.00  57.00   0.50    7.00    --   50.30   0.00-180.00   82
 29  ω    -23.00  20.00   0.50    7.00    --  -50.24  19.00-120.00   86
 30  ω    -68.00 -13.00   0.50   27.00    --  -84.25  61.00 -60.00  110
 31  ω   -118.00 -54.00   0.50    7.00    --  -50.24 -52.00  -9.00  128
 32  ω    -52.00  15.00   0.50    7.00    --  -50.24  52.00 136.00  134
 33  ω    -49.00 -12.00   0.50   27.00    --  -84.25  52.00 136.00   74
 34  ω   -121.00 -85.00   0.50    7.00    --  -50.24-125.00 -60.00   72
 35  ω   -150.00 -75.00   0.50   27.00    --  -84.25 -52.00  -9.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0183541000
_diffrn_orient_matrix_UB_12      -0.0828862000
_diffrn_orient_matrix_UB_13      -0.0608530000
_diffrn_orient_matrix_UB_21      0.1126616000
_diffrn_orient_matrix_UB_22      -0.0113889000
_diffrn_orient_matrix_UB_23      0.0262247000
_diffrn_orient_matrix_UB_31      -0.0541958000
_diffrn_orient_matrix_UB_32      -0.0520631000
_diffrn_orient_matrix_UB_33      0.0643430000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42082
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.058
_diffrn_reflns_theta_min         2.649
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) Empirical 
absorption correction using spherical harmonics, implemented in SCALE3 
ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       block
_exptl_crystal_F_000             1282
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Tetrahydrofuran'
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         12455
_refine_ls_number_restraints     586
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1050P)²+1.2153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10489
_reflns_number_total             12455
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 17.5012° 
 around [-0.77 -0.50 0.40] (reciprocal) or [-0.89 -0.44 0.15] (direct)
;
_cod_data_source_file            d1sc02409d2.cif
_cod_data_source_block           cmpd_1K1
_cod_database_code               1564258
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     jxq2-27
_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   0.938
_shelx_estimated_absorpt_t_min   0.766
_diffrn_oxdiff_digest_frames
;
019ff81479cd11082f70f10a9a0a2d755103640fffd
;
_diffrn_oxdiff_digest_hkl
;
014178addd1f89adc334aefbc36ee7820fde05
;
_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. Restrained distances
 C9B_1-C10B_1 = C7B_1-C8B_1 = C9A_1-C10A_1 = C7A_1-C8A_1 = C8A_1-C9A_1 = C8B_1-
 C9B_1
 1.52 with sigma of 0.01
 O4A_1-C7A_1 = O4A_1-C10A_1 = O4B_1-C7B_1 = O4B_1-C10B_1
 1.43 with sigma of 0.01
 O4A_1-C8A_1 = O4A_1-C9A_1 = O4B_1-C8B_1 = O4B_1-C9B_1
 2.37 with sigma of 0.01
 C7A_1-C10A_1 = C7B_1-C10B_1
 2.33 with sigma of 0.01
 C8A_1-C10A_1 = C7A_1-C9A_1 = C7B_1-C9B_1 = C8B_1-C10B_1
 2.36 with sigma of 0.01
 C1A_3-C2A_3 = C2A_3-C3A_3 = C3A_3-C4A_3
 1.52 with sigma of 0.01
 C3A_3-O1A_3 = O1A_3-C2A_3
 2.37 with sigma of 0.01
 C1A_3-C3A_3 = C2A_3-C4A_3
 2.36 with sigma of 0.01
 C1A_3-O1A_3 = O1A_3-C4A_3
 1.43 with sigma of 0.01
 C1A_3-C4A_3
 2.33 with sigma of 0.01
 C3B_3-C5B_3 = C4B_3-C1B_3
 2.36 with sigma of 0.01
 O2B_3-C4B_3 = O2B_3-C5B_3
 2.37 with sigma of 0.01
 C1B_3-O2B_3 = O2B_3-C3B_3
 1.43 with sigma of 0.01
 C3B_3-C4B_3 = C4B_3-C5B_3 = C5B_3-C1B_3
 1.52 with sigma of 0.01
 C1B_3-C3B_3
 2.33 with sigma of 0.01
 O1C_3-C2C_3 = C5C_3-O1C_3
 1.43 with sigma of 0.01
 C2C_3-C3C_3 = C3C_3-C4C_3 = C4C_3-C5C_3
 1.52 with sigma of 0.01
 O1C_3-C3C_3 = C4C_3-O1C_3
 2.37 with sigma of 0.01
 C2C_3-C4C_3 = C3C_3-C5C_3 = C2C_3-C5C_3
 2.36 with sigma of 0.01
 C2C_3-C5C_3
 2.33 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O4A_1 \\sim C7A_1 \\sim C8A_1 \\sim C9A_1 \\sim C10A_1 \\sim O4B_1 \\sim C8B_1
\\sim C7B_1 \\sim C9B_1 \\sim C10B_1: within 2A with sigma of 0.003 and sigma
for terminal atoms of 0.006
C9A_2 \\sim C9B_2: within 2A with sigma of 0.003 and sigma for terminal atoms
of 0.006
C1A_3 \\sim C2A_3 \\sim O1A_3 \\sim C4A_3 \\sim C3A_3 \\sim C5B_3 \\sim C1B_3
\\sim O2B_3 \\sim C3B_3 \\sim C4B_3 \\sim C4C_3 \\sim O1C_3 \\sim C2C_3 \\sim
C3C_3 \\sim C5C_3: within 2A with sigma of 0.008 and sigma for terminal atoms
of 0.016
4. Others
 1*[Sof(C1A)+Sof(H1AA)+Sof(H1AB)+Sof(C2A)+Sof(H2AA)+Sof(H2AB)+Sof(O1A)+
 Sof(C4A)+Sof(H4A1)+Sof(H4A2)+Sof(C3A)+Sof(H3A1)+Sof(H3A2)]+1*[Sof(C5B)+
 Sof(H5B1)+Sof(H5B2)+Sof(C1B)+Sof(H1BA)+Sof(H1BB)+Sof(O2B)+Sof(C3B)+Sof(H3BA)+
 Sof(H3BB)+Sof(C4B)+Sof(H4B1)+Sof(H4B2)]+1*[Sof(C4C)+Sof(H4CA)+Sof(H4CB)+
 Sof(O1C)+Sof(C2C)+Sof(H2CA)+Sof(H2CB)+Sof(C3C)+Sof(H3CA)+Sof(H3CB)+Sof(C5C)+
 Sof(H5CA)+Sof(H5CB)]=1 with esd of 0.0001
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(O1A)=Sof(C4A)=
 Sof(H4A1)=Sof(H4A2)=Sof(C3A)=Sof(H3A1)=Sof(H3A2)=FVAR(1)
 Sof(C5B)=Sof(H5B1)=Sof(H5B2)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(O2B)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4B1)=Sof(H4B2)=FVAR(2)
 Sof(C4C)=Sof(H4CA)=Sof(H4CB)=Sof(O1C)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C3C)=
 Sof(H3CA)=Sof(H3CB)=Sof(C5C)=Sof(H5CA)=Sof(H5CB)=FVAR(3)
 Sof(C9B)=Sof(H9BA)=Sof(H9BB)=1-FVAR(4)
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=FVAR(4)
 Sof(O4B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C9B)=
 Sof(H9BA)=Sof(H9BB)=Sof(C10B)=Sof(H10C)=Sof(H10D)=1-FVAR(5)
 Sof(O4A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10A)=Sof(H10B)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1AB), C2(H2A,H2AB), C3(H3A,H3AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB),
 C9A(H9AA,H9AB), C10A(H10A,H10B), C8B(H8BA,H8BB), C7B(H7BA,H7BB), C9B(H9BA,
 H9BB), C10B(H10C,H10D), C5(H5A,H5AB), C6(H6A,H6AB), C4(H4A,H4AB), C1(H1A,H1AB),
  C2(H2A,H2AB), C3(H3A,H3AB), C5(H5A,H5AB), C6(H6A,H6AB), C7(H7A,H7AB),
 C9A(H9AA,H9AB), C9B(H9BA,H9BB), C4(H4A,H4AB), C1A(H1AA,H1AB), C2A(H2AA,H2AB),
 C4A(H4A1,H4A2), C3A(H3A1,H3A2), C5B(H5B1,H5B2), C1B(H1BA,H1BB), C3B(H3BA,H3BB),
  C4B(H4B1,H4B2), C4C(H4CA,H4CB), C2C(H2CA,H2CB), C3C(H3CA,H3CB), C5C(H5CA,H5CB)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C24(H24), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C22(H22), C21(H21), C25(H25), C27(H27),
  C29(H29), C30(H30), C37(H37), C35(H35), C46(H46), C44(H44)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C39(H39A,H39B,H39C), C50(H50A,H50B,
 H50C), C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C41(H41A,H41B,H41C), C40(H40A,
 H40B,H40C)
;
_olex2_date_sample_data_collection 2019-08-06
_olex2_date_sample_submission    2019-08-05
_olex2_exptl_crystal_mounting_method
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
 polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
 nitrogen (Oxford Cryostream 800).'
;
_olex2_submission_original_sample_id jxq2-27
_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 1.424
_oxdiff_exptl_absorpt_empirical_full_min 0.696
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
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
C1 C 0.97100(16) 0.37377(13) 0.29318(13) 0.0408(4) Uani 1 1 d . . . . .
N1 N 1.00570(13) 0.43435(11) 0.24224(12) 0.0430(4) Uani 1 1 d . . . . .
B1 B 0.48075(18) 0.85128(15) 0.21648(13) 0.0362(4) Uani 1 1 d . . . . .
C2 C 0.86410(19) 0.35344(18) 0.31637(16) 0.0581(6) Uani 1 1 d . . . . .
H2 H 0.812570 0.381116 0.297509 0.070 Uiso 1 1 calc R U . . .
C23 C 0.92078(15) 0.72604(13) 0.32367(12) 0.0382(4) Uani 1 1 d . . . . .
C3 C 0.8312(2) 0.2932(2) 0.3668(2) 0.0775(9) Uani 1 1 d . . . . .
H3 H 0.757421 0.281279 0.382384 0.093 Uiso 1 1 calc R U . . .
C4 C 0.9019(2) 0.24984(17) 0.39522(15) 0.0626(7) Uani 1 1 d . . . . .
C5 C 1.0086(2) 0.27190(15) 0.37341(15) 0.0571(6) Uani 1 1 d . . . . .
H5 H 1.059813 0.244313 0.392927 0.069 Uiso 1 1 calc R U . . .
C6 C 1.04445(19) 0.33261(15) 0.32421(16) 0.0525(6) Uani 1 1 d . . . . .
H6 H 1.119316 0.346600 0.311302 0.063 Uiso 1 1 calc R U . . .
C7 C 0.8599(4) 0.1797(2) 0.4452(2) 0.0918(11) Uani 1 1 d . . . . .
H7A H 0.921913 0.167975 0.473416 0.138 Uiso 1 1 calc R U . . .
H7B H 0.820336 0.127603 0.410132 0.138 Uiso 1 1 calc R U . . .
H7C H 0.810217 0.198045 0.484378 0.138 Uiso 1 1 calc R U . . .
C8 C 1.09741(16) 0.43300(14) 0.19292(14) 0.0440(5) Uani 1 1 d . . . . .
C9 C 1.11072(18) 0.35825(15) 0.14784(16) 0.0525(6) Uani 1 1 d . . . . .
H9 H 1.060307 0.305262 0.151201 0.063 Uiso 1 1 calc R U . . .
C19 C 0.84318(14) 0.59853(12) 0.22412(12) 0.0343(4) Uani 1 1 d . . . . .
C10 C 1.1981(2) 0.36098(18) 0.09764(17) 0.0587(6) Uani 1 1 d . . . . .
H10 H 1.206699 0.309447 0.067092 0.070 Uiso 1 1 calc R U . . .
C24 C 0.93073(17) 0.81420(14) 0.35275(13) 0.0438(5) Uani 1 1 d . . . . .
H24 H 0.990667 0.844723 0.388644 0.053 Uiso 1 1 calc R U . . .
C11 C 1.27284(18) 0.43751(19) 0.09135(16) 0.0573(6) Uani 1 1 d . . . . .
C12 C 1.25818(17) 0.51206(17) 0.13645(16) 0.0545(6) Uani 1 1 d . . . . .
H12 H 1.308240 0.565104 0.132707 0.065 Uiso 1 1 calc R U . . .
C13 C 1.17157(17) 0.51028(15) 0.18689(15) 0.0479(5) Uani 1 1 d . . . . .
H13 H 1.162884 0.561840 0.217333 0.057 Uiso 1 1 calc R U . . .
C14 C 1.3695(2) 0.4405(2) 0.03851(19) 0.0734(9) Uani 1 1 d . . . . .
H14A H 1.378940 0.489751 0.009931 0.110 Uiso 1 1 calc R U . . .
H14B H 1.356055 0.387762 -0.000351 0.110 Uiso 1 1 calc R U . . .
H14C H 1.435977 0.445843 0.071726 0.110 Uiso 1 1 calc R U . . .
C15 C 0.92792(15) 0.47690(13) 0.21318(13) 0.0390(4) Uani 1 1 d . . . . .
C16 C 0.86918(16) 0.44135(13) 0.14212(13) 0.0415(4) Uani 1 1 d . . . . .
H16 H 0.874363 0.386915 0.115842 0.050 Uiso 1 1 calc R U . . .
C17 C 0.80176(16) 0.48541(13) 0.10854(13) 0.0404(4) Uani 1 1 d . . . . .
H17 H 0.764298 0.462470 0.057954 0.048 Uiso 1 1 calc R U . . .
C18 C 0.78981(14) 0.56208(13) 0.14895(12) 0.0361(4) Uani 1 1 d . . . . .
H18 H 0.743972 0.591373 0.125286 0.043 Uiso 1 1 calc R U . . .
C20 C 0.91897(14) 0.55624(13) 0.25529(12) 0.0361(4) Uani 1 1 d . . . . .
C22 C 0.99402(15) 0.68171(14) 0.35270(12) 0.0396(4) Uani 1 1 d . . . . .
H22 H 1.047563 0.711017 0.393955 0.048 Uiso 1 1 calc R U . . .
C21 C 0.98979(15) 0.59878(14) 0.32330(12) 0.0397(4) Uani 1 1 d . . . . .
H21 H 1.034069 0.569070 0.348056 0.048 Uiso 1 1 calc R U . . .
C26 C 0.75945(16) 0.81013(13) 0.28185(12) 0.0380(4) Uani 1 1 d . . . . .
C25 C 0.85644(17) 0.85547(13) 0.33029(13) 0.0440(5) Uani 1 1 d . . . . .
H25 H 0.868700 0.915385 0.346854 0.053 Uiso 1 1 calc R U . . .
C28 C 0.57487(15) 0.80825(13) 0.22635(11) 0.0353(4) Uani 1 1 d . . . . .
C27 C 0.67741(16) 0.85095(13) 0.26671(12) 0.0382(4) Uani 1 1 d . . . . .
H27 H 0.690898 0.910747 0.284413 0.046 Uiso 1 1 calc R U . . .
C29 C 0.56269(15) 0.71842(13) 0.20195(11) 0.0347(4) Uani 1 1 d . . . . .
H29 H 0.494780 0.685648 0.176551 0.042 Uiso 1 1 calc R U . . .
C30 C 0.64296(14) 0.67701(12) 0.21303(11) 0.0336(4) Uani 1 1 d . . . . .
H30 H 0.629025 0.617344 0.194452 0.040 Uiso 1 1 calc R U . . .
C32 C 0.83456(14) 0.68142(12) 0.26614(11) 0.0343(4) Uani 1 1 d . . . . .
C31 C 0.74738(15) 0.72081(12) 0.25177(11) 0.0341(4) Uani 1 1 d . . . . .
C34 C 0.48668(16) 1.01221(13) 0.20615(12) 0.0380(4) Uani 1 1 d . . . . .
C33 C 0.49394(16) 0.94901(13) 0.25470(12) 0.0381(4) Uani 1 1 d . . . . .
C37 C 0.5282(2) 1.06445(16) 0.36880(13) 0.0510(5) Uani 1 1 d . . . . .
H37 H 0.543396 1.081891 0.424823 0.061 Uiso 1 1 calc R U . . .
C36 C 0.52040(19) 1.12577(15) 0.32146(13) 0.0472(5) Uani 1 1 d . . . . .
C35 C 0.50014(17) 1.09743(14) 0.23975(13) 0.0419(4) Uani 1 1 d . . . . .
H35 H 0.495278 1.137840 0.205452 0.050 Uiso 1 1 calc R U . . .
C39 C 0.5191(2) 0.91878(17) 0.39768(14) 0.0569(6) Uani 1 1 d . . . . .
H39A H 0.584744 0.942005 0.433484 0.085 Uiso 1 1 calc R U . . .
H39B H 0.521631 0.862521 0.369118 0.085 Uiso 1 1 calc R U . . .
H39C H 0.453588 0.913057 0.429264 0.085 Uiso 1 1 calc R U . . .
C38 C 0.51488(19) 0.97859(15) 0.33776(13) 0.0457(5) Uani 1 1 d . . . . .
C50 C 0.26747(18) 0.81896(16) 0.29943(13) 0.0475(5) Uani 1 1 d . . . . .
H50A H 0.297118 0.881041 0.305624 0.071 Uiso 1 1 calc R U . . .
H50B H 0.312057 0.794290 0.332814 0.071 Uiso 1 1 calc R U . . .
H50C H 0.191672 0.806431 0.316159 0.071 Uiso 1 1 calc R U . . .
C49 C 0.05910(16) 0.63353(15) 0.05745(15) 0.0475(5) Uani 1 1 d . . . . .
H49A H 0.002218 0.629704 0.096823 0.071 Uiso 1 1 calc R U . . .
H49B H 0.070160 0.576417 0.039322 0.071 Uiso 1 1 calc R U . . .
H49C H 0.036156 0.656711 0.011487 0.071 Uiso 1 1 calc R U . . .
C48 C 0.45748(16) 0.77180(14) 0.03703(12) 0.0403(4) Uani 1 1 d . . . . .
H48A H 0.523432 0.803638 0.069798 0.060 Uiso 1 1 calc R U . . .
H48B H 0.444985 0.803904 -0.005513 0.060 Uiso 1 1 calc R U . . .
H48C H 0.467350 0.715840 0.013002 0.060 Uiso 1 1 calc R U . . .
C47 C 0.35959(15) 0.75949(12) 0.08926(12) 0.0352(4) Uani 1 1 d . . . . .
C46 C 0.25988(15) 0.70985(12) 0.05290(12) 0.0366(4) Uani 1 1 d . . . . .
H46 H 0.256500 0.687760 -0.002603 0.044 Uiso 1 1 calc R U . . .
C45 C 0.16531(15) 0.69184(13) 0.09564(13) 0.0388(4) Uani 1 1 d . . . . .
C44 C 0.17281(15) 0.72825(13) 0.17559(13) 0.0393(4) Uani 1 1 d . . . . .
H44 H 0.109447 0.717081 0.206146 0.047 Uiso 1 1 calc R U . . .
C43 C 0.26990(16) 0.78059(13) 0.21264(12) 0.0373(4) Uani 1 1 d . . . . .
C42 C 0.36803(15) 0.79656(12) 0.17071(11) 0.0346(4) Uani 1 1 d . . . . .
C41 C 0.46843(18) 0.98817(14) 0.11648(12) 0.0425(4) Uani 1 1 d . . . . .
H41A H 0.470220 1.039603 0.092334 0.064 Uiso 1 1 calc R U . . .
H41B H 0.396878 0.947560 0.103775 0.064 Uiso 1 1 calc R U . . .
H41C H 0.526320 0.961702 0.095023 0.064 Uiso 1 1 calc R U . . .
C40 C 0.5300(2) 1.21784(16) 0.35744(16) 0.0595(6) Uani 1 1 d . . . . .
H40A H 0.576433 1.255673 0.324734 0.089 Uiso 1 1 calc R U . . .
H40B H 0.562761 1.228453 0.412086 0.089 Uiso 1 1 calc R U . . .
H40C H 0.456879 1.229141 0.358837 0.089 Uiso 1 1 calc R U . . .
K1_1 K 1.000000 1.000000 0.000000 0.0543(2) Uani 1 2 d S . P . .
C1_1 C 0.73300(18) 0.85110(17) -0.0223(2) 0.0625(7) Uani 1 1 d . . . . .
H1A_1 H 0.702163 0.893622 0.011745 0.075 Uiso 1 1 calc R U . . .
H1AB_1 H 0.681703 0.794136 -0.024547 0.075 Uiso 1 1 calc R U . . .
O2_1 O 1.00836(13) 0.91467(11) 0.13108(13) 0.0620(5) Uani 1 1 d . . . . .
C2_1 C 0.8312(2) 0.82735(17) 0.08904(18) 0.0625(7) Uani 1 1 d . . . . .
H2A_1 H 0.782446 0.769463 0.087451 0.075 Uiso 1 1 calc R U . . .
H2AB_1 H 0.800682 0.868327 0.125378 0.075 Uiso 1 1 calc R U . . .
O3_1 O 1.19354(13) 1.03998(12) 0.09891(13) 0.0649(5) Uani 1 1 d . . . . .
C3_1 C 0.9445(2) 0.82880(17) 0.11911(18) 0.0615(7) Uani 1 1 d . . . . .
H3A_1 H 0.940957 0.805398 0.170205 0.074 Uiso 1 1 calc R U . . .
H3AB_1 H 0.978323 0.793061 0.079564 0.074 Uiso 1 1 calc R U . . .
O4A_1 O 0.9207(3) 1.1107(2) 0.1091(2) 0.0738(7) Uani 0.793(6) 1 d D U P A 1
C7A_1 C 0.8434(4) 1.1498(3) 0.0773(3) 0.0751(8) Uani 0.793(6) 1 d D U P A 1
H7AA_1 H 0.805914 1.113679 0.027794 0.090 Uiso 0.793(6) 1 calc R U P A 1
H7AB_1 H 0.881200 1.206406 0.063929 0.090 Uiso 0.793(6) 1 calc R U P A 1
C8A_1 C 0.7636(3) 1.1596(3) 0.1379(3) 0.0763(8) Uani 0.793(6) 1 d D U P A 1
H8AA_1 H 0.689039 1.149600 0.112904 0.092 Uiso 0.793(6) 1 calc R U P A 1
H8AB_1 H 0.783852 1.217328 0.170239 0.092 Uiso 0.793(6) 1 calc R U P A 1
C9A_1 C 0.7704(3) 1.0885(3) 0.1907(3) 0.0713(8) Uani 0.793(6) 1 d D U P A 1
H9AA_1 H 0.747422 1.102683 0.245812 0.086 Uiso 0.793(6) 1 calc R U P A 1
H9AB_1 H 0.725769 1.031466 0.166115 0.086 Uiso 0.793(6) 1 calc R U P A 1
C10A_1 C 0.8900(3) 1.0930(4) 0.1892(3) 0.0730(8) Uani 0.793(6) 1 d D U P A 1
H10A_1 H 0.931469 1.139261 0.230793 0.088 Uiso 0.793(6) 1 calc R U P A 1
H10B_1 H 0.904736 1.038136 0.198625 0.088 Uiso 0.793(6) 1 calc R U P A 1
O4B_1 O 0.8731(10) 1.0712(8) 0.0861(6) 0.0738(10) Uani 0.207(6) 1 d D U P A 2
C8B_1 C 0.7364(11) 1.1378(13) 0.1309(9) 0.0753(11) Uani 0.207(6) 1 d D U P A 2
H8BA_1 H 0.665391 1.094453 0.122260 0.090 Uiso 0.207(6) 1 calc R U P A 2
H8BB_1 H 0.721994 1.195461 0.137441 0.090 Uiso 0.207(6) 1 calc R U P A 2
C7B_1 C 0.8076(13) 1.1263(12) 0.0621(7) 0.0746(10) Uani 0.207(6) 1 d D U P A 2
H7BA_1 H 0.762795 1.099000 0.012300 0.089 Uiso 0.207(6) 1 calc R U P A 2
H7BB_1 H 0.854874 1.181882 0.053175 0.089 Uiso 0.207(6) 1 calc R U P A 2
C9B_1 C 0.7993(13) 1.1269(13) 0.2032(6) 0.0739(10) Uani 0.207(6) 1 d D U P A 2
H9BA_1 H 0.755461 1.081199 0.230488 0.089 Uiso 0.207(6) 1 calc R U P A 2
H9BB_1 H 0.818967 1.180828 0.241676 0.089 Uiso 0.207(6) 1 calc R U P A 2
C10B_1 C 0.9016(12) 1.1028(14) 0.1709(8) 0.0735(10) Uani 0.207(6) 1 d D U P A 2
H10C_1 H 0.965166 1.153173 0.177982 0.088 Uiso 0.207(6) 1 calc R U P A 2
H10D_1 H 0.919530 1.057793 0.198385 0.088 Uiso 0.207(6) 1 calc R U P A 2
C5_1 C 1.1768(2) 1.0136(2) 0.1753(2) 0.0728(8) Uani 1 1 d . . . . .
H5A_1 H 1.134649 1.049187 0.207718 0.087 Uiso 1 1 calc R U . . .
H5AB_1 H 1.248381 1.020919 0.204027 0.087 Uiso 1 1 calc R U . . .
C6_1 C 1.2531(2) 1.12633(18) 0.1042(2) 0.0662(7) Uani 1 1 d . . . . .
H6A_1 H 1.325830 1.134398 0.131520 0.079 Uiso 1 1 calc R U . . .
H6AB_1 H 1.213107 1.164133 0.135959 0.079 Uiso 1 1 calc R U . . .
C4_1 C 1.1154(2) 0.9221(2) 0.1645(2) 0.0727(9) Uani 1 1 d . . . . .
H4A_1 H 1.154306 0.887033 0.128371 0.087 Uiso 1 1 calc R U . . .
H4AB_1 H 1.110236 0.901183 0.216906 0.087 Uiso 1 1 calc R U . . .
O1_1 O 0.83723(12) 0.85015(11) 0.01086(11) 0.0562(4) Uani 1 1 d . . . . .
K1_2 K 0.500000 0.500000 0.500000 0.05184(19) Uani 1 2 d S . P . .
C1_2 C 0.7830(2) 0.4830(2) 0.52711(16) 0.0607(7) Uani 1 1 d . . . . .
H1A_2 H 0.861541 0.507107 0.543241 0.073 Uiso 1 1 calc R U . . .
H1AB_2 H 0.777580 0.446782 0.474081 0.073 Uiso 1 1 calc R U . . .
O2_2 O 0.61310(13) 0.63546(11) 0.43169(9) 0.0509(4) Uani 1 1 d . . . . .
C2_2 C 0.78106(19) 0.60622(18) 0.46889(14) 0.0531(6) Uani 1 1 d . . . . .
H2A_2 H 0.780186 0.573536 0.414541 0.064 Uiso 1 1 calc R U . . .
H2AB_2 H 0.858345 0.632930 0.487347 0.064 Uiso 1 1 calc R U . . .
O3_2 O 0.38181(13) 0.60971(12) 0.44051(9) 0.0538(4) Uani 1 1 d . . . . .
C3_2 C 0.7197(2) 0.67354(18) 0.46669(14) 0.0545(6) Uani 1 1 d . . . . .
H3A_2 H 0.714758 0.702509 0.521795 0.065 Uiso 1 1 calc R U . . .
H3AB_2 H 0.758999 0.716890 0.434910 0.065 Uiso 1 1 calc R U . . .
O4_2 O 0.48418(14) 0.42727(12) 0.34042(11) 0.0600(4) Uani 1 1 d . . . . .
C5_2 C 0.4434(2) 0.65139(17) 0.38148(14) 0.0525(6) Uani 1 1 d . . . . .
H5A_2 H 0.405919 0.692586 0.363077 0.063 Uiso 1 1 calc R U . . .
H5AB_2 H 0.449432 0.608740 0.334677 0.063 Uiso 1 1 calc R U . . .
C6_2 C 0.2720(2) 0.5693(2) 0.41233(16) 0.0597(6) Uani 1 1 d . . . . .
H6A_2 H 0.271626 0.532169 0.360371 0.072 Uiso 1 1 calc R U . . .
H6AB_2 H 0.232074 0.613085 0.404160 0.072 Uiso 1 1 calc R U . . .
C7_2 C 0.3939(2) 0.3869(2) 0.2852(2) 0.0718(8) Uani 1 1 d . . . . .
H7A_2 H 0.358927 0.430050 0.267878 0.086 Uiso 1 1 calc R U . . .
H7AB_2 H 0.338477 0.345850 0.310352 0.086 Uiso 1 1 calc R U . . .
C8_2 C 0.4386(2) 0.34155(17) 0.21551(16) 0.0574(6) Uani 1 1 d . . . . .
H8A_2 H 0.387527 0.324683 0.167560 0.069 Uiso 1 1 calc R U . B 1
H8AB_2 H 0.464012 0.291827 0.228319 0.069 Uiso 1 1 calc R U . B 1
C10_2 C 0.5808(2) 0.44416(17) 0.29633(17) 0.0616(6) Uani 1 1 d . . . . .
H10A_2 H 0.630539 0.408205 0.307904 0.074 Uiso 1 1 calc R U . C 1
H10B_2 H 0.620766 0.505181 0.307959 0.074 Uiso 1 1 calc R U . C 1
C9A_2 C 0.5331(8) 0.4199(7) 0.2095(5) 0.0642(16) Uani 0.401(12) 1 d . U P D 1
H9AA_2 H 0.588050 0.405050 0.172257 0.077 Uiso 0.401(12) 1 calc R U P D 1
H9AB_2 H 0.505836 0.466801 0.191936 0.077 Uiso 0.401(12) 1 calc R U P D 1
C9B_2 C 0.5620(5) 0.3867(5) 0.2157(4) 0.0636(13) Uani 0.599(12) 1 d . U P D 2
H9BA_2 H 0.608021 0.344999 0.211924 0.076 Uiso 0.599(12) 1 calc R U P D 2
H9BB_2 H 0.577376 0.420475 0.171136 0.076 Uiso 0.599(12) 1 calc R U P D 2
C4_2 C 0.5552(2) 0.69737(16) 0.41661(14) 0.0528(5) Uani 1 1 d . . . . .
H4A_2 H 0.595107 0.733486 0.378855 0.063 Uiso 1 1 calc R U . . .
H4AB_2 H 0.549268 0.734818 0.467235 0.063 Uiso 1 1 calc R U . . .
O1_2 O 0.73002(13) 0.55037(12) 0.52253(9) 0.0534(4) Uani 1 1 d . . . . .
C1A_3 C 1.0706(6) 1.0551(6) 0.3716(5) 0.0804(16) Uani 0.375(2) 1 d D U P E 1
H1AA_3 H 1.057376 1.003847 0.329891 0.096 Uiso 0.375(2) 1 calc R U P E 1
H1AB_3 H 1.009078 1.082728 0.368367 0.096 Uiso 0.375(2) 1 calc R U P E 1
C2A_3 C 1.0809(6) 1.0305(6) 0.4542(5) 0.0837(16) Uani 0.375(2) 1 d D U P E 1
H2AA_3 H 1.026031 0.977296 0.460397 0.100 Uiso 0.375(2) 1 calc R U P E 1
H2AB_3 H 1.074327 1.076944 0.497323 0.100 Uiso 0.375(2) 1 calc R U P E 1
O1A_3 O 1.1693(5) 1.1116(4) 0.3612(4) 0.0778(13) Uani 0.375(2) 1 d D U P E 1
C4A_3 C 1.2575(5) 1.0833(5) 0.4065(6) 0.0660(14) Uani 0.375(2) 1 d D U P E 1
H4A1_3 H 1.305850 1.060108 0.368243 0.079 Uiso 0.375(2) 1 calc R U P E 1
H4A2_3 H 1.303123 1.132640 0.443115 0.079 Uiso 0.375(2) 1 calc R U P E 1
C3A_3 C 1.2010(7) 1.0172(7) 0.4525(7) 0.0758(15) Uani 0.375(2) 1 d D U P E 1
H3A1_3 H 1.234888 1.026049 0.507302 0.091 Uiso 0.375(2) 1 calc R U P E 1
H3A2_3 H 1.201648 0.959230 0.425291 0.091 Uiso 0.375(2) 1 calc R U P E 1
C5B_3 C 1.1233(5) 0.9757(4) 0.4511(4) 0.0615(12) Uani 0.482(3) 1 d D U P F 2
H5B1_3 H 1.088131 0.972862 0.503118 0.074 Uiso 0.482(3) 1 calc R U P F 2
H5B2_3 H 1.105102 0.917648 0.419246 0.074 Uiso 0.482(3) 1 calc R U P F 2
C1B_3 C 1.0853(5) 1.0369(4) 0.4070(5) 0.0708(12) Uani 0.482(3) 1 d D U P F 2
H1BA_3 H 1.077232 1.015029 0.348792 0.085 Uiso 0.482(3) 1 calc R U P F 2
H1BB_3 H 1.013035 1.043688 0.425435 0.085 Uiso 0.482(3) 1 calc R U P F 2
O2B_3 O 1.1672(4) 1.1206(3) 0.4223(4) 0.0838(12) Uani 0.482(3) 1 d D U P F 2
C3B_3 C 1.2618(5) 1.0999(4) 0.4608(5) 0.0781(13) Uani 0.482(3) 1 d D U P F 2
H3BA_3 H 1.327982 1.117709 0.430314 0.094 Uiso 0.482(3) 1 calc R U P F 2
H3BB_3 H 1.276135 1.131760 0.515993 0.094 Uiso 0.482(3) 1 calc R U P F 2
C4B_3 C 1.2397(4) 1.0078(3) 0.4634(4) 0.0611(12) Uani 0.482(3) 1 d D U P F 2
H4B1_3 H 1.277968 0.979690 0.420704 0.073 Uiso 0.482(3) 1 calc R U P F 2
H4B2_3 H 1.264872 0.997294 0.515929 0.073 Uiso 0.482(3) 1 calc R U P F 2
C4C_3 C 1.2375(18) 1.1031(9) 0.3733(11) 0.075(2) Uani 0.144(2) 1 d D U P G 3
H4CA_3 H 1.225533 1.133427 0.328470 0.090 Uiso 0.144(2) 1 calc R U P G 3
H4CB_3 H 1.317101 1.115705 0.387015 0.090 Uiso 0.144(2) 1 calc R U P G 3
O1C_3 O 1.1390(14) 0.9779(8) 0.4219(9) 0.0695(18) Uani 0.144(2) 1 d D U P G 3
C2C_3 C 1.1664(18) 1.0493(11) 0.4879(7) 0.0785(17) Uani 0.144(2) 1 d D U P G 3
H2CA_3 H 1.236988 1.051517 0.515768 0.094 Uiso 0.144(2) 1 calc R U P G 3
H2CB_3 H 1.108268 1.044763 0.527137 0.094 Uiso 0.144(2) 1 calc R U P G 3
C3C_3 C 1.175(2) 1.1286(9) 0.4462(12) 0.0802(18) Uani 0.144(2) 1 d D U P G 3
H3CA_3 H 1.101484 1.135283 0.430453 0.096 Uiso 0.144(2) 1 calc R U P G 3
H3CB_3 H 1.216407 1.181645 0.480038 0.096 Uiso 0.144(2) 1 calc R U P G 3
C5C_3 C 1.1890(14) 1.0084(9) 0.3523(8) 0.0647(17) Uani 0.144(2) 1 d D U P G 3
H5CA_3 H 1.133408 0.996776 0.307350 0.078 Uiso 0.144(2) 1 calc R U P G 3
H5CB_3 H 1.247108 0.978953 0.335531 0.078 Uiso 0.144(2) 1 calc R U P G 3
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'
N N 0.0311 0.0180 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 1 0.0762
-4 -7 -3 0.0522
-2 -3 -9 0.0586
-1 -2 0 0.0649
0 -2 -1 0.0344
0 -2 -1 0.0331
0 -1 -1 0.0316
-1 0 0 0.0956
1 -1 0 0.0918
0 0 0 0.1202
0 -1 0 0.0604
0 -1 -1 0.0448
0 1 -1 0.1558
0 -1 0 0.0587
0 -1 1 0.0955
-3 -5 -7 0.0493
0 2 1 0.0214
1 -1 0 0.1029
0 1 1 0.0410
-1 1 -1 0.1078
-1 0 0 0.0962
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 N1 121.56(18) . . ?
C2 C1 C6 117.4(2) . . ?
N1 C1 C6 121.05(19) . . ?
C1 N1 C8 121.91(16) . . ?
C1 N1 C15 119.28(16) . . ?
C8 N1 C15 114.32(16) . . ?
C28 B1 C33 119.97(18) . . ?
C28 B1 C42 119.51(18) . . ?
C33 B1 C42 120.48(16) . . ?
C1 C2 C3 120.8(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C22 C23 C24 120.81(18) . . ?
C22 C23 C32 119.81(19) . . ?
C24 C23 C32 119.36(17) . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C5 C4 C3 116.5(2) . . ?
C5 C4 C7 123.1(3) . . ?
C3 C4 C7 120.3(3) . . ?
C4 C5 C6 122.6(2) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 119.4(2) . . ?
C9 C8 N1 122.09(19) . . ?
C13 C8 N1 118.5(2) . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C18 C19 C20 117.49(18) . . ?
C18 C19 C32 122.74(16) . . ?
C20 C19 C32 119.36(17) . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C25 C24 C23 121.38(19) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C10 C11 C12 118.2(2) . . ?
C10 C11 C14 121.5(3) . . ?
C12 C11 C14 120.3(3) . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C8 120.1(2) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 121.47(17) . . ?
C16 C15 N1 118.74(19) . . ?
C20 C15 N1 119.66(18) . . ?
C15 C16 C17 119.92(19) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 122.24(17) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C15 C20 C21 121.70(17) . . ?
C15 C20 C19 118.72(18) . . ?
C21 C20 C19 119.33(18) . . ?
C21 C22 C23 122.07(19) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C21 C20 120.12(17) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C27 C26 C25 120.73(19) . . ?
C27 C26 C31 120.91(18) . . ?
C25 C26 C31 118.33(17) . . ?
C24 C25 C26 121.13(19) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C28 C29 113.80(16) . . ?
C27 C28 B1 123.78(18) . . ?
C29 C28 B1 122.17(17) . . ?
C26 C27 C28 123.79(18) . . ?
C26 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C30 C29 C28 123.93(17) . . ?
C30 C29 H29 118.0 . . ?
C28 C29 H29 118.0 . . ?
C29 C30 C31 122.04(18) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C23 C32 C31 118.70(18) . . ?
C23 C32 C19 116.96(16) . . ?
C31 C32 C19 124.32(17) . . ?
C32 C31 C30 125.02(17) . . ?
C32 C31 C26 119.57(17) . . ?
C30 C31 C26 115.30(16) . . ?
C35 C34 C33 121.06(18) . . ?
C35 C34 C41 118.65(17) . . ?
C33 C34 C41 120.25(18) . . ?
C38 C33 C34 115.88(19) . . ?
C38 C33 B1 122.69(17) . . ?
C34 C33 B1 121.43(17) . . ?
C36 C37 C38 122.8(2) . . ?
C36 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
C37 C36 C35 116.4(2) . . ?
C37 C36 C40 121.6(2) . . ?
C35 C36 C40 121.9(2) . . ?
C36 C35 C34 122.60(19) . . ?
C36 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 C33 121.19(19) . . ?
C37 C38 C39 116.51(19) . . ?
C33 C38 C39 122.3(2) . . ?
C43 C50 H50A 109.5 . . ?
C43 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C43 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C47 C42 121.30(17) . . ?
C46 C47 C48 116.84(17) . . ?
C42 C47 C48 121.86(17) . . ?
C45 C46 C47 121.89(19) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C44 C45 C46 117.13(18) . . ?
C44 C45 C49 121.03(18) . . ?
C46 C45 C49 121.83(19) . . ?
C45 C44 C43 122.25(17) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C43 C42 121.19(18) . . ?
C44 C43 C50 117.59(17) . . ?
C42 C43 C50 121.21(19) . . ?
C47 C42 C43 116.14(18) . . ?
C47 C42 B1 123.58(16) . . ?
C43 C42 B1 120.24(17) . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O4A_1 K1_1 O4A_1 180.0 . 2_775 ?
O4A_1 K1_1 O2_1 96.69(7) . 2_775 ?
O4A_1 K1_1 O2_1 83.31(7) 2_775 2_775 ?
O4B_1 K1_1 O2_1 83.3(2) . . ?
O4B_1 K1_1 O2_1 96.7(2) 2_775 . ?
O4A_1 K1_1 O2_1 83.31(7) . . ?
O4A_1 K1_1 O2_1 96.69(7) 2_775 . ?
O2_1 K1_1 O2_1 180.0 2_775 . ?
O4A_1 K1_1 O1_1 82.09(8) . 2_775 ?
O4A_1 K1_1 O1_1 97.91(8) 2_775 2_775 ?
O2_1 K1_1 O1_1 60.71(5) 2_775 2_775 ?
O2_1 K1_1 O1_1 119.29(5) . 2_775 ?
O4B_1 K1_1 O1_1 83.1(3) . . ?
O4B_1 K1_1 O1_1 96.9(3) 2_775 . ?
O4A_1 K1_1 O1_1 97.91(8) . . ?
O4A_1 K1_1 O1_1 82.09(8) 2_775 . ?
O2_1 K1_1 O1_1 119.29(5) 2_775 . ?
O2_1 K1_1 O1_1 60.71(5) . . ?
O1_1 K1_1 O1_1 180.00(5) 2_775 . ?
O4B_1 K1_1 O3_1 102.6(3) . . ?
O4B_1 K1_1 O3_1 77.4(3) 2_775 . ?
O4A_1 K1_1 O3_1 88.02(9) . . ?
O4A_1 K1_1 O3_1 91.98(9) 2_775 . ?
O2_1 K1_1 O3_1 119.68(5) 2_775 . ?
O2_1 K1_1 O3_1 60.32(5) . . ?
O1_1 K1_1 O3_1 60.57(5) 2_775 . ?
O1_1 K1_1 O3_1 119.43(5) . . ?
O4A_1 K1_1 O3_1 91.98(9) . 2_775 ?
O4A_1 K1_1 O3_1 88.02(9) 2_775 2_775 ?
O2_1 K1_1 O3_1 60.32(5) 2_775 2_775 ?
O2_1 K1_1 O3_1 119.68(5) . 2_775 ?
O1_1 K1_1 O3_1 119.43(5) 2_775 2_775 ?
O1_1 K1_1 O3_1 60.57(5) . 2_775 ?
O3_1 K1_1 O3_1 180.0 . 2_775 ?
O4A_1 K1_1 C10B_1 165.5(3) . 2_775 ?
O4A_1 K1_1 C10B_1 14.5(3) 2_775 2_775 ?
O2_1 K1_1 C10B_1 68.9(3) 2_775 2_775 ?
O2_1 K1_1 C10B_1 111.1(3) . 2_775 ?
O1_1 K1_1 C10B_1 89.3(4) 2_775 2_775 ?
O1_1 K1_1 C10B_1 90.7(4) . 2_775 ?
O3_1 K1_1 C10B_1 97.9(2) . 2_775 ?
O3_1 K1_1 C10B_1 82.1(2) 2_775 2_775 ?
O4B_1 K1_1 C10B_1 21.0(3) . . ?
O4B_1 K1_1 C10B_1 159.0(3) 2_775 . ?
O2_1 K1_1 C10B_1 111.1(3) 2_775 . ?
O2_1 K1_1 C10B_1 68.9(3) . . ?
O1_1 K1_1 C10B_1 90.7(4) 2_775 . ?
O1_1 K1_1 C10B_1 89.3(4) . . ?
O3_1 K1_1 C10B_1 82.1(2) . . ?
O3_1 K1_1 C10B_1 97.9(2) 2_775 . ?
C10B_1 K1_1 C10B_1 180.0 2_775 . ?
O1_1 C1_1 C6_1 108.68(19) . 2_775 ?
O1_1 C1_1 H1A_1 110.0 . . ?
C6_1 C1_1 H1A_1 110.0 2_775 . ?
O1_1 C1_1 H1AB_1 110.0 . . ?
C6_1 C1_1 H1AB_1 110.0 2_775 . ?
H1A_1 C1_1 H1AB_1 108.3 . . ?
C3_1 O2_1 C4_1 112.05(19) . . ?
C3_1 O2_1 K1_1 114.02(16) . . ?
C4_1 O2_1 K1_1 115.43(14) . . ?
O1_1 C2_1 C3_1 108.61(19) . . ?
O1_1 C2_1 H2A_1 110.0 . . ?
C3_1 C2_1 H2A_1 110.0 . . ?
O1_1 C2_1 H2AB_1 110.0 . . ?
C3_1 C2_1 H2AB_1 110.0 . . ?
H2A_1 C2_1 H2AB_1 108.3 . . ?
C6_1 O3_1 C5_1 112.5(2) . . ?
C6_1 O3_1 K1_1 113.27(14) . . ?
C5_1 O3_1 K1_1 113.41(14) . . ?
O2_1 C3_1 C2_1 108.67(19) . . ?
O2_1 C3_1 H3A_1 110.0 . . ?
C2_1 C3_1 H3A_1 110.0 . . ?
O2_1 C3_1 H3AB_1 110.0 . . ?
C2_1 C3_1 H3AB_1 110.0 . . ?
H3A_1 C3_1 H3AB_1 108.3 . . ?
C7A_1 O4A_1 C10A_1 109.0(3) . . ?
C7A_1 O4A_1 K1_1 115.6(3) . . ?
C10A_1 O4A_1 K1_1 123.1(3) . . ?
O4A_1 C7A_1 C8A_1 108.0(3) . . ?
O4A_1 C7A_1 H7AA_1 110.1 . . ?
C8A_1 C7A_1 H7AA_1 110.1 . . ?
O4A_1 C7A_1 H7AB_1 110.1 . . ?
C8A_1 C7A_1 H7AB_1 110.1 . . ?
H7AA_1 C7A_1 H7AB_1 108.4 . . ?
C7A_1 C8A_1 C9A_1 103.0(3) . . ?
C7A_1 C8A_1 H8AA_1 111.2 . . ?
C9A_1 C8A_1 H8AA_1 111.2 . . ?
C7A_1 C8A_1 H8AB_1 111.2 . . ?
C9A_1 C8A_1 H8AB_1 111.2 . . ?
H8AA_1 C8A_1 H8AB_1 109.1 . . ?
C10A_1 C9A_1 C8A_1 100.0(3) . . ?
C10A_1 C9A_1 H9AA_1 111.8 . . ?
C8A_1 C9A_1 H9AA_1 111.8 . . ?
C10A_1 C9A_1 H9AB_1 111.8 . . ?
C8A_1 C9A_1 H9AB_1 111.8 . . ?
H9AA_1 C9A_1 H9AB_1 109.5 . . ?
O4A_1 C10A_1 C9A_1 105.1(3) . . ?
O4A_1 C10A_1 H10A_1 110.7 . . ?
C9A_1 C10A_1 H10A_1 110.7 . . ?
O4A_1 C10A_1 H10B_1 110.7 . . ?
C9A_1 C10A_1 H10B_1 110.7 . . ?
H10A_1 C10A_1 H10B_1 108.8 . . ?
C7B_1 O4B_1 C10B_1 104.5(7) . . ?
C7B_1 O4B_1 K1_1 127.2(6) . . ?
C10B_1 O4B_1 K1_1 120.3(7) . . ?
C7B_1 C8B_1 C9B_1 105.5(5) . . ?
C7B_1 C8B_1 H8BA_1 110.6 . . ?
C9B_1 C8B_1 H8BA_1 110.6 . . ?
C7B_1 C8B_1 H8BB_1 110.6 . . ?
C9B_1 C8B_1 H8BB_1 110.6 . . ?
H8BA_1 C8B_1 H8BB_1 108.8 . . ?
O4B_1 C7B_1 C8B_1 104.3(6) . . ?
O4B_1 C7B_1 H7BA_1 110.9 . . ?
C8B_1 C7B_1 H7BA_1 110.9 . . ?
O4B_1 C7B_1 H7BB_1 110.9 . . ?
C8B_1 C7B_1 H7BB_1 110.9 . . ?
H7BA_1 C7B_1 H7BB_1 108.9 . . ?
C8B_1 C9B_1 C10B_1 105.1(5) . . ?
C8B_1 C9B_1 H9BA_1 110.7 . . ?
C10B_1 C9B_1 H9BA_1 110.7 . . ?
C8B_1 C9B_1 H9BB_1 110.7 . . ?
C10B_1 C9B_1 H9BB_1 110.7 . . ?
H9BA_1 C9B_1 H9BB_1 108.8 . . ?
O4B_1 C10B_1 C9B_1 104.2(6) . . ?
O4B_1 C10B_1 K1_1 38.7(5) . . ?
C9B_1 C10B_1 K1_1 142.2(8) . . ?
O4B_1 C10B_1 H10C_1 110.9 . . ?
C9B_1 C10B_1 H10C_1 110.9 . . ?
K1_1 C10B_1 H10C_1 94.2 . . ?
O4B_1 C10B_1 H10D_1 110.9 . . ?
C9B_1 C10B_1 H10D_1 110.9 . . ?
K1_1 C10B_1 H10D_1 85.3 . . ?
H10C_1 C10B_1 H10D_1 108.9 . . ?
O3_1 C5_1 C4_1 109.2(3) . . ?
O3_1 C5_1 H5A_1 109.8 . . ?
C4_1 C5_1 H5A_1 109.8 . . ?
O3_1 C5_1 H5AB_1 109.8 . . ?
C4_1 C5_1 H5AB_1 109.8 . . ?
H5A_1 C5_1 H5AB_1 108.3 . . ?
O3_1 C6_1 C1_1 109.2(3) . 2_775 ?
O3_1 C6_1 H6A_1 109.8 . . ?
C1_1 C6_1 H6A_1 109.8 2_775 . ?
O3_1 C6_1 H6AB_1 109.8 . . ?
C1_1 C6_1 H6AB_1 109.8 2_775 . ?
H6A_1 C6_1 H6AB_1 108.3 . . ?
O2_1 C4_1 C5_1 108.7(2) . . ?
O2_1 C4_1 H4A_1 109.9 . . ?
C5_1 C4_1 H4A_1 109.9 . . ?
O2_1 C4_1 H4AB_1 109.9 . . ?
C5_1 C4_1 H4AB_1 109.9 . . ?
H4A_1 C4_1 H4AB_1 108.3 . . ?
C2_1 O1_1 C1_1 112.48(18) . . ?
C2_1 O1_1 K1_1 113.47(15) . . ?
C1_1 O1_1 K1_1 113.05(13) . . ?
O2_2 K1_2 O2_2 180.0 2_666 . ?
O2_2 K1_2 O4_2 100.90(5) 2_666 . ?
O2_2 K1_2 O4_2 79.10(5) . . ?
O2_2 K1_2 O4_2 79.10(5) 2_666 2_666 ?
O2_2 K1_2 O4_2 100.90(5) . 2_666 ?
O4_2 K1_2 O4_2 180.00(3) . 2_666 ?
O2_2 K1_2 O1_2 61.15(5) 2_666 2_666 ?
O2_2 K1_2 O1_2 118.85(5) . 2_666 ?
O4_2 K1_2 O1_2 81.00(5) . 2_666 ?
O4_2 K1_2 O1_2 99.00(5) 2_666 2_666 ?
O2_2 K1_2 O1_2 118.85(5) 2_666 . ?
O2_2 K1_2 O1_2 61.15(5) . . ?
O4_2 K1_2 O1_2 99.00(5) . . ?
O4_2 K1_2 O1_2 81.00(5) 2_666 . ?
O1_2 K1_2 O1_2 180.0 2_666 . ?
O2_2 K1_2 O3_2 118.93(5) 2_666 . ?
O2_2 K1_2 O3_2 61.07(5) . . ?
O4_2 K1_2 O3_2 82.63(5) . . ?
O4_2 K1_2 O3_2 97.37(5) 2_666 . ?
O1_2 K1_2 O3_2 59.38(5) 2_666 . ?
O1_2 K1_2 O3_2 120.62(5) . . ?
O2_2 K1_2 O3_2 61.06(5) 2_666 2_666 ?
O2_2 K1_2 O3_2 118.93(5) . 2_666 ?
O4_2 K1_2 O3_2 97.37(5) . 2_666 ?
O4_2 K1_2 O3_2 82.63(5) 2_666 2_666 ?
O1_2 K1_2 O3_2 120.62(5) 2_666 2_666 ?
O1_2 K1_2 O3_2 59.38(5) . 2_666 ?
O3_2 K1_2 O3_2 180.00(5) . 2_666 ?
O1_2 C1_2 C6_2 108.44(19) . 2_666 ?
O1_2 C1_2 H1A_2 110.0 . . ?
C6_2 C1_2 H1A_2 110.0 2_666 . ?
O1_2 C1_2 H1AB_2 110.0 . . ?
C6_2 C1_2 H1AB_2 110.0 2_666 . ?
H1A_2 C1_2 H1AB_2 108.4 . . ?
C3_2 O2_2 C4_2 112.46(19) . . ?
C3_2 O2_2 K1_2 114.27(13) . . ?
C4_2 O2_2 K1_2 116.96(13) . . ?
O1_2 C2_2 C3_2 108.60(18) . . ?
O1_2 C2_2 H2A_2 110.0 . . ?
C3_2 C2_2 H2A_2 110.0 . . ?
O1_2 C2_2 H2AB_2 110.0 . . ?
C3_2 C2_2 H2AB_2 110.0 . . ?
H2A_2 C2_2 H2AB_2 108.4 . . ?
C5_2 O3_2 C6_2 111.98(17) . . ?
C5_2 O3_2 K1_2 108.99(12) . . ?
C6_2 O3_2 K1_2 114.93(14) . . ?
O2_2 C3_2 C2_2 109.4(2) . . ?
O2_2 C3_2 H3A_2 109.8 . . ?
C2_2 C3_2 H3A_2 109.8 . . ?
O2_2 C3_2 H3AB_2 109.8 . . ?
C2_2 C3_2 H3AB_2 109.8 . . ?
H3A_2 C3_2 H3AB_2 108.2 . . ?
C7_2 O4_2 C10_2 108.1(2) . . ?
C7_2 O4_2 K1_2 133.34(16) . . ?
C10_2 O4_2 K1_2 117.48(15) . . ?
O3_2 C5_2 C4_2 109.26(18) . . ?
O3_2 C5_2 H5A_2 109.8 . . ?
C4_2 C5_2 H5A_2 109.8 . . ?
O3_2 C5_2 H5AB_2 109.8 . . ?
C4_2 C5_2 H5AB_2 109.8 . . ?
H5A_2 C5_2 H5AB_2 108.3 . . ?
O3_2 C6_2 C1_2 108.91(19) . 2_666 ?
O3_2 C6_2 H6A_2 109.9 . . ?
C1_2 C6_2 H6A_2 109.9 2_666 . ?
O3_2 C6_2 H6AB_2 109.9 . . ?
C1_2 C6_2 H6AB_2 109.9 2_666 . ?
H6A_2 C6_2 H6AB_2 108.3 . . ?
O4_2 C7_2 C8_2 106.7(2) . . ?
O4_2 C7_2 H7A_2 110.4 . . ?
C8_2 C7_2 H7A_2 110.4 . . ?
O4_2 C7_2 H7AB_2 110.4 . . ?
C8_2 C7_2 H7AB_2 110.4 . . ?
H7A_2 C7_2 H7AB_2 108.6 . . ?
C7_2 C8_2 C9A_2 92.7(4) . . ?
C7_2 C8_2 C9B_2 106.4(3) . . ?
C7_2 C8_2 H8A_2 113.2 . . ?
C9A_2 C8_2 H8A_2 113.2 . . ?
C7_2 C8_2 H8AB_2 113.2 . . ?
C9A_2 C8_2 H8AB_2 113.2 . . ?
H8A_2 C8_2 H8AB_2 110.5 . . ?
O4_2 C10_2 C9B_2 109.7(3) . . ?
O4_2 C10_2 C9A_2 101.6(4) . . ?
O4_2 C10_2 H10A_2 111.4 . . ?
C9A_2 C10_2 H10A_2 111.4 . . ?
O4_2 C10_2 H10B_2 111.4 . . ?
C9A_2 C10_2 H10B_2 111.4 . . ?
H10A_2 C10_2 H10B_2 109.3 . . ?
C10_2 C9A_2 C8_2 101.8(6) . . ?
C10_2 C9A_2 H9AA_2 111.4 . . ?
C8_2 C9A_2 H9AA_2 111.4 . . ?
C10_2 C9A_2 H9AB_2 111.4 . . ?
C8_2 C9A_2 H9AB_2 111.4 . . ?
H9AA_2 C9A_2 H9AB_2 109.3 . . ?
C10_2 C9B_2 C8_2 102.2(4) . . ?
C10_2 C9B_2 H9BA_2 111.3 . . ?
C8_2 C9B_2 H9BA_2 111.3 . . ?
C10_2 C9B_2 H9BB_2 111.3 . . ?
C8_2 C9B_2 H9BB_2 111.3 . . ?
H9BA_2 C9B_2 H9BB_2 109.2 . . ?
O2_2 C4_2 C5_2 108.5(2) . . ?
O2_2 C4_2 H4A_2 110.0 . . ?
C5_2 C4_2 H4A_2 110.0 . . ?
O2_2 C4_2 H4AB_2 110.0 . . ?
C5_2 C4_2 H4AB_2 110.0 . . ?
H4A_2 C4_2 H4AB_2 108.4 . . ?
C1_2 O1_2 C2_2 112.15(17) . . ?
C1_2 O1_2 K1_2 115.61(15) . . ?
C2_2 O1_2 K1_2 113.28(12) . . ?
O1A_3 C1A_3 C2A_3 106.1(5) . . ?
O1A_3 C1A_3 H1AA_3 110.5 . . ?
C2A_3 C1A_3 H1AA_3 110.5 . . ?
O1A_3 C1A_3 H1AB_3 110.5 . . ?
C2A_3 C1A_3 H1AB_3 110.5 . . ?
H1AA_3 C1A_3 H1AB_3 108.7 . . ?
C1A_3 C2A_3 C3A_3 99.9(5) . . ?
C1A_3 C2A_3 H2AA_3 111.8 . . ?
C3A_3 C2A_3 H2AA_3 111.8 . . ?
C1A_3 C2A_3 H2AB_3 111.8 . . ?
C3A_3 C2A_3 H2AB_3 111.8 . . ?
H2AA_3 C2A_3 H2AB_3 109.5 . . ?
C1A_3 O1A_3 C4A_3 106.0(4) . . ?
C3A_3 C4A_3 O1A_3 107.5(4) . . ?
C3A_3 C4A_3 H4A1_3 110.2 . . ?
O1A_3 C4A_3 H4A1_3 110.2 . . ?
C3A_3 C4A_3 H4A2_3 110.2 . . ?
O1A_3 C4A_3 H4A2_3 110.2 . . ?
H4A1_3 C4A_3 H4A2_3 108.5 . . ?
C4A_3 C3A_3 C2A_3 102.5(5) . . ?
C4A_3 C3A_3 H3A1_3 111.3 . . ?
C2A_3 C3A_3 H3A1_3 111.3 . . ?
C4A_3 C3A_3 H3A2_3 111.3 . . ?
C2A_3 C3A_3 H3A2_3 111.3 . . ?
H3A1_3 C3A_3 H3A2_3 109.2 . . ?
C4B_3 C5B_3 C1B_3 105.8(4) . . ?
C4B_3 C5B_3 H5B1_3 110.6 . . ?
C1B_3 C5B_3 H5B1_3 110.6 . . ?
C4B_3 C5B_3 H5B2_3 110.6 . . ?
C1B_3 C5B_3 H5B2_3 110.6 . . ?
H5B1_3 C5B_3 H5B2_3 108.7 . . ?
O2B_3 C1B_3 C5B_3 108.7(4) . . ?
O2B_3 C1B_3 H1BA_3 110.0 . . ?
C5B_3 C1B_3 H1BA_3 110.0 . . ?
O2B_3 C1B_3 H1BB_3 110.0 . . ?
C5B_3 C1B_3 H1BB_3 110.0 . . ?
H1BA_3 C1B_3 H1BB_3 108.3 . . ?
C3B_3 O2B_3 C1B_3 103.1(4) . . ?
C4B_3 C3B_3 O2B_3 110.4(4) . . ?
C4B_3 C3B_3 H3BA_3 109.6 . . ?
O2B_3 C3B_3 H3BA_3 109.6 . . ?
C4B_3 C3B_3 H3BB_3 109.6 . . ?
O2B_3 C3B_3 H3BB_3 109.6 . . ?
H3BA_3 C3B_3 H3BB_3 108.1 . . ?
C5B_3 C4B_3 C3B_3 106.0(4) . . ?
C5B_3 C4B_3 H4B1_3 110.5 . . ?
C3B_3 C4B_3 H4B1_3 110.5 . . ?
C5B_3 C4B_3 H4B2_3 110.5 . . ?
C3B_3 C4B_3 H4B2_3 110.5 . . ?
H4B1_3 C4B_3 H4B2_3 108.7 . . ?
C5C_3 C4C_3 C3C_3 103.1(7) . . ?
C5C_3 C4C_3 H4CA_3 111.1 . . ?
C3C_3 C4C_3 H4CA_3 111.1 . . ?
C5C_3 C4C_3 H4CB_3 111.1 . . ?
C3C_3 C4C_3 H4CB_3 111.1 . . ?
H4CA_3 C4C_3 H4CB_3 109.1 . . ?
C5C_3 O1C_3 C2C_3 107.0(6) . . ?
O1C_3 C2C_3 C3C_3 103.7(7) . . ?
O1C_3 C2C_3 H2CA_3 111.0 . . ?
C3C_3 C2C_3 H2CA_3 111.0 . . ?
O1C_3 C2C_3 H2CB_3 111.0 . . ?
C3C_3 C2C_3 H2CB_3 111.0 . . ?
H2CA_3 C2C_3 H2CB_3 109.0 . . ?
C4C_3 C3C_3 C2C_3 99.1(7) . . ?
C4C_3 C3C_3 H3CA_3 111.9 . . ?
C2C_3 C3C_3 H3CA_3 111.9 . . ?
C4C_3 C3C_3 H3CB_3 111.9 . . ?
C2C_3 C3C_3 H3CB_3 111.9 . . ?
H3CA_3 C3C_3 H3CB_3 109.6 . . ?
O1C_3 C5C_3 C4C_3 108.1(5) . . ?
O1C_3 C5C_3 H5CA_3 110.1 . . ?
C4C_3 C5C_3 H5CA_3 110.1 . . ?
O1C_3 C5C_3 H5CB_3 110.1 . . ?
C4C_3 C5C_3 H5CB_3 110.1 . . ?
H5CA_3 C5C_3 H5CB_3 108.4 . . ?
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 1.381(3) . ?
C1 N1 1.398(3) . ?
C1 C6 1.403(3) . ?
N1 C8 1.434(3) . ?
N1 C15 1.447(2) . ?
B1 C28 1.533(3) . ?
B1 C33 1.598(3) . ?
B1 C42 1.601(3) . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
C23 C22 1.423(3) . ?
C23 C24 1.424(3) . ?
C23 C32 1.426(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(4) . ?
C4 C7 1.517(4) . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.387(3) . ?
C8 C13 1.393(3) . ?
C9 C10 1.392(3) . ?
C9 H9 0.9500 . ?
C19 C18 1.407(3) . ?
C19 C20 1.439(2) . ?
C19 C32 1.461(3) . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C24 C25 1.356(3) . ?
C24 H24 0.9500 . ?
C11 C12 1.390(4) . ?
C11 C14 1.512(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.374(3) . ?
C15 C20 1.413(3) . ?
C16 C17 1.399(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.427(3) . ?
C22 C21 1.359(3) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C26 C27 1.395(3) . ?
C26 C25 1.438(3) . ?
C26 C31 1.441(3) . ?
C25 H25 0.9500 . ?
C28 C27 1.421(3) . ?
C28 C29 1.432(3) . ?
C27 H27 0.9500 . ?
C29 C30 1.368(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.433(3) . ?
C30 H30 0.9500 . ?
C32 C31 1.432(2) . ?
C34 C35 1.391(3) . ?
C34 C33 1.425(3) . ?
C34 C41 1.507(3) . ?
C33 C38 1.414(3) . ?
C37 C36 1.388(3) . ?
C37 C38 1.390(3) . ?
C37 H37 0.9500 . ?
C36 C35 1.389(3) . ?
C36 C40 1.511(3) . ?
C35 H35 0.9500 . ?
C39 C38 1.512(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C50 C43 1.511(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 C45 1.513(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 C47 1.515(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47 C46 1.397(3) . ?
C47 C42 1.411(3) . ?
C46 C45 1.392(3) . ?
C46 H46 0.9500 . ?
C45 C44 1.385(3) . ?
C44 C43 1.390(3) . ?
C44 H44 0.9500 . ?
C43 C42 1.419(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
K1_1 O4B_1 2.544(9) . ?
K1_1 O4B_1 2.544(9) 2_775 ?
K1_1 O4A_1 2.756(3) . ?
K1_1 O4A_1 2.756(3) 2_775 ?
K1_1 O2_1 2.7934(17) 2_775 ?
K1_1 O2_1 2.7934(17) . ?
K1_1 O1_1 2.8143(15) 2_775 ?
K1_1 O1_1 2.8143(15) . ?
K1_1 O3_1 2.8198(18) . ?
K1_1 O3_1 2.8198(18) 2_775 ?
K1_1 C10B_1 3.514(14) 2_775 ?
K1_1 C10B_1 3.514(14) . ?
C1_1 O1_1 1.423(3) . ?
C1_1 C6_1 1.484(4) 2_775 ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
O2_1 C3_1 1.420(3) . ?
O2_1 C4_1 1.424(3) . ?
C2_1 O1_1 1.420(3) . ?
C2_1 C3_1 1.500(4) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
O3_1 C6_1 1.415(3) . ?
O3_1 C5_1 1.421(4) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
O4A_1 C7A_1 1.423(4) . ?
O4A_1 C10A_1 1.461(4) . ?
C7A_1 C8A_1 1.461(5) . ?
C7A_1 H7AA_1 0.9900 . ?
C7A_1 H7AB_1 0.9900 . ?
C8A_1 C9A_1 1.579(5) . ?
C8A_1 H8AA_1 0.9900 . ?
C8A_1 H8AB_1 0.9900 . ?
C9A_1 C10A_1 1.489(5) . ?
C9A_1 H9AA_1 0.9900 . ?
C9A_1 H9AB_1 0.9900 . ?
C10A_1 H10A_1 0.9900 . ?
C10A_1 H10B_1 0.9900 . ?
O4B_1 C7B_1 1.449(9) . ?
O4B_1 C10B_1 1.458(9) . ?
C8B_1 C7B_1 1.494(9) . ?
C8B_1 C9B_1 1.501(9) . ?
C8B_1 H8BA_1 0.9900 . ?
C8B_1 H8BB_1 0.9900 . ?
C7B_1 H7BA_1 0.9900 . ?
C7B_1 H7BB_1 0.9900 . ?
C9B_1 C10B_1 1.520(9) . ?
C9B_1 H9BA_1 0.9900 . ?
C9B_1 H9BB_1 0.9900 . ?
C10B_1 H10C_1 0.9900 . ?
C10B_1 H10D_1 0.9900 . ?
C5_1 C4_1 1.489(4) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5AB_1 0.9900 . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6AB_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 0.9900 . ?
K1_2 O2_2 2.7383(16) 2_666 ?
K1_2 O2_2 2.7383(16) . ?
K1_2 O4_2 2.7648(18) . ?
K1_2 O4_2 2.7648(18) 2_666 ?
K1_2 O1_2 2.8151(16) 2_666 ?
K1_2 O1_2 2.8151(16) . ?
K1_2 O3_2 2.8609(15) . ?
K1_2 O3_2 2.8610(15) 2_666 ?
C1_2 O1_2 1.425(3) . ?
C1_2 C6_2 1.497(4) 2_666 ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
O2_2 C3_2 1.416(3) . ?
O2_2 C4_2 1.428(3) . ?
C2_2 O1_2 1.426(3) . ?
C2_2 C3_2 1.490(4) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
O3_2 C5_2 1.421(3) . ?
O3_2 C6_2 1.421(3) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
O4_2 C7_2 1.422(3) . ?
O4_2 C10_2 1.424(3) . ?
C5_2 C4_2 1.493(4) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5AB_2 0.9900 . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6AB_2 0.9900 . ?
C7_2 C8_2 1.487(4) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7AB_2 0.9900 . ?
C8_2 C9A_2 1.537(9) . ?
C8_2 C9B_2 1.549(6) . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8AB_2 0.9900 . ?
C10_2 C9B_2 1.516(7) . ?
C10_2 C9A_2 1.535(10) . ?
C10_2 H10A_2 0.9900 . ?
C10_2 H10B_2 0.9900 . ?
C9A_2 H9AA_2 0.9900 . ?
C9A_2 H9AB_2 0.9900 . ?
C9B_2 H9BA_2 0.9900 . ?
C9B_2 H9BB_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
C1A_3 O1A_3 1.386(7) . ?
C1A_3 C2A_3 1.518(8) . ?
C1A_3 H1AA_3 0.9900 . ?
C1A_3 H1AB_3 0.9900 . ?
C2A_3 C3A_3 1.577(8) . ?
C2A_3 H2AA_3 0.9900 . ?
C2A_3 H2AB_3 0.9900 . ?
O1A_3 C4A_3 1.536(7) . ?
C4A_3 C3A_3 1.469(8) . ?
C4A_3 H4A1_3 0.9900 . ?
C4A_3 H4A2_3 0.9900 . ?
C3A_3 H3A1_3 0.9900 . ?
C3A_3 H3A2_3 0.9900 . ?
C5B_3 C4B_3 1.433(6) . ?
C5B_3 C1B_3 1.490(6) . ?
C5B_3 H5B1_3 0.9900 . ?
C5B_3 H5B2_3 0.9900 . ?
C1B_3 O2B_3 1.483(6) . ?
C1B_3 H1BA_3 0.9900 . ?
C1B_3 H1BB_3 0.9900 . ?
O2B_3 C3B_3 1.480(6) . ?
C3B_3 C4B_3 1.466(6) . ?
C3B_3 H3BA_3 0.9900 . ?
C3B_3 H3BB_3 0.9900 . ?
C4B_3 H4B1_3 0.9900 . ?
C4B_3 H4B2_3 0.9900 . ?
C4C_3 C5C_3 1.504(9) . ?
C4C_3 C3C_3 1.532(10) . ?
C4C_3 H4CA_3 0.9900 . ?
C4C_3 H4CB_3 0.9900 . ?
O1C_3 C5C_3 1.437(8) . ?
O1C_3 C2C_3 1.460(9) . ?
C2C_3 C3C_3 1.542(10) . ?
C2C_3 H2CA_3 0.9900 . ?
C2C_3 H2CB_3 0.9900 . ?
C3C_3 H3CA_3 0.9900 . ?
C3C_3 H3CB_3 0.9900 . ?
C5C_3 H5CA_3 0.9900 . ?
C5C_3 H5CB_3 0.9900 . ?
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
C2 C1 N1 C8 -154.8(2) . . . . ?
C6 C1 N1 C8 26.7(3) . . . . ?
C2 C1 N1 C15 0.1(3) . . . . ?
C6 C1 N1 C15 -178.4(2) . . . . ?
N1 C1 C2 C3 179.9(3) . . . . ?
C6 C1 C2 C3 -1.5(4) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C2 C3 C4 C5 2.5(5) . . . . ?
C2 C3 C4 C7 -175.4(3) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C7 C4 C5 C6 176.3(3) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
C2 C1 C6 C5 2.5(4) . . . . ?
N1 C1 C6 C5 -178.9(2) . . . . ?
C1 N1 C8 C9 46.0(3) . . . . ?
C15 N1 C8 C9 -110.1(2) . . . . ?
C1 N1 C8 C13 -137.8(2) . . . . ?
C15 N1 C8 C13 66.2(3) . . . . ?
C13 C8 C9 C10 0.5(3) . . . . ?
N1 C8 C9 C10 176.6(2) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C22 C23 C24 C25 -174.8(2) . . . . ?
C32 C23 C24 C25 3.7(3) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C9 C10 C11 C14 178.4(2) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C14 C11 C12 C13 -178.3(2) . . . . ?
C11 C12 C13 C8 -0.1(3) . . . . ?
C9 C8 C13 C12 -0.3(3) . . . . ?
N1 C8 C13 C12 -176.64(19) . . . . ?
C1 N1 C15 C16 -90.8(2) . . . . ?
C8 N1 C15 C16 65.9(2) . . . . ?
C1 N1 C15 C20 93.2(2) . . . . ?
C8 N1 C15 C20 -110.1(2) . . . . ?
C20 C15 C16 C17 2.4(3) . . . . ?
N1 C15 C16 C17 -173.54(17) . . . . ?
C15 C16 C17 C18 -3.5(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C20 C19 C18 C17 5.0(3) . . . . ?
C32 C19 C18 C17 177.54(17) . . . . ?
C16 C15 C20 C21 -171.74(18) . . . . ?
N1 C15 C20 C21 4.1(3) . . . . ?
C16 C15 C20 C19 2.5(3) . . . . ?
N1 C15 C20 C19 178.35(16) . . . . ?
C18 C19 C20 C15 -6.0(2) . . . . ?
C32 C19 C20 C15 -178.80(16) . . . . ?
C18 C19 C20 C21 168.36(17) . . . . ?
C32 C19 C20 C21 -4.5(3) . . . . ?
C24 C23 C22 C21 -176.78(19) . . . . ?
C32 C23 C22 C21 4.7(3) . . . . ?
C23 C22 C21 C20 7.2(3) . . . . ?
C15 C20 C21 C22 167.00(18) . . . . ?
C19 C20 C21 C22 -7.2(3) . . . . ?
C23 C24 C25 C26 5.6(3) . . . . ?
C27 C26 C25 C24 172.6(2) . . . . ?
C31 C26 C25 C24 -5.3(3) . . . . ?
C33 B1 C28 C27 -1.6(3) . . . . ?
C42 B1 C28 C27 -179.25(17) . . . . ?
C33 B1 C28 C29 172.22(17) . . . . ?
C42 B1 C28 C29 -5.4(3) . . . . ?
C25 C26 C27 C28 -173.43(19) . . . . ?
C31 C26 C27 C28 4.3(3) . . . . ?
C29 C28 C27 C26 -0.1(3) . . . . ?
B1 C28 C27 C26 174.16(18) . . . . ?
C27 C28 C29 C30 -2.5(3) . . . . ?
B1 C28 C29 C30 -176.92(18) . . . . ?
C28 C29 C30 C31 0.9(3) . . . . ?
C22 C23 C32 C31 165.57(17) . . . . ?
C24 C23 C32 C31 -12.9(3) . . . . ?
C22 C23 C32 C19 -15.9(3) . . . . ?
C24 C23 C32 C19 165.59(18) . . . . ?
C18 C19 C32 C23 -156.75(17) . . . . ?
C20 C19 C32 C23 15.7(2) . . . . ?
C18 C19 C32 C31 21.7(3) . . . . ?
C20 C19 C32 C31 -165.89(17) . . . . ?
C23 C32 C31 C30 -162.85(18) . . . . ?
C19 C32 C31 C30 18.7(3) . . . . ?
C23 C32 C31 C26 13.1(3) . . . . ?
C19 C32 C31 C26 -165.32(17) . . . . ?
C29 C30 C31 C32 179.28(18) . . . . ?
C29 C30 C31 C26 3.2(3) . . . . ?
C27 C26 C31 C32 178.00(17) . . . . ?
C25 C26 C31 C32 -4.2(3) . . . . ?
C27 C26 C31 C30 -5.7(3) . . . . ?
C25 C26 C31 C30 172.15(18) . . . . ?
C35 C34 C33 C38 0.3(3) . . . . ?
C41 C34 C33 C38 177.92(18) . . . . ?
C35 C34 C33 B1 -178.88(18) . . . . ?
C41 C34 C33 B1 -1.2(3) . . . . ?
C28 B1 C33 C38 -59.2(3) . . . . ?
C42 B1 C33 C38 118.4(2) . . . . ?
C28 B1 C33 C34 119.8(2) . . . . ?
C42 B1 C33 C34 -62.5(3) . . . . ?
C38 C37 C36 C35 -1.1(4) . . . . ?
C38 C37 C36 C40 177.0(2) . . . . ?
C37 C36 C35 C34 0.9(3) . . . . ?
C40 C36 C35 C34 -177.3(2) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C41 C34 C35 C36 -178.1(2) . . . . ?
C36 C37 C38 C33 1.0(4) . . . . ?
C36 C37 C38 C39 -176.4(2) . . . . ?
C34 C33 C38 C37 -0.5(3) . . . . ?
B1 C33 C38 C37 178.6(2) . . . . ?
C34 C33 C38 C39 176.8(2) . . . . ?
B1 C33 C38 C39 -4.1(3) . . . . ?
C42 C47 C46 C45 -2.5(3) . . . . ?
C48 C47 C46 C45 177.81(17) . . . . ?
C47 C46 C45 C44 2.6(3) . . . . ?
C47 C46 C45 C49 -176.10(18) . . . . ?
C46 C45 C44 C43 -0.1(3) . . . . ?
C49 C45 C44 C43 178.63(18) . . . . ?
C45 C44 C43 C42 -2.6(3) . . . . ?
C45 C44 C43 C50 178.15(18) . . . . ?
C46 C47 C42 C43 -0.2(3) . . . . ?
C48 C47 C42 C43 179.48(16) . . . . ?
C46 C47 C42 B1 177.79(17) . . . . ?
C48 C47 C42 B1 -2.5(3) . . . . ?
C44 C43 C42 C47 2.7(3) . . . . ?
C50 C43 C42 C47 -178.11(17) . . . . ?
C44 C43 C42 B1 -175.39(17) . . . . ?
C50 C43 C42 B1 3.8(3) . . . . ?
C28 B1 C42 C47 -63.1(2) . . . . ?
C33 B1 C42 C47 119.2(2) . . . . ?
C28 B1 C42 C43 114.8(2) . . . . ?
C33 B1 C42 C43 -62.9(2) . . . . ?
C4_1 O2_1 C3_1 C2_1 176.3(2) . . . . ?
K1_1 O2_1 C3_1 C2_1 -50.3(2) . . . . ?
O1_1 C2_1 C3_1 O2_1 67.4(3) . . . . ?
C10A_1 O4A_1 C7A_1 C8A_1 1.5(5) . . . . ?
K1_1 O4A_1 C7A_1 C8A_1 145.2(3) . . . . ?
O4A_1 C7A_1 C8A_1 C9A_1 -23.9(5) . . . . ?
C7A_1 C8A_1 C9A_1 C10A_1 36.5(5) . . . . ?
C7A_1 O4A_1 C10A_1 C9A_1 23.2(5) . . . . ?
K1_1 O4A_1 C10A_1 C9A_1 -117.2(4) . . . . ?
C8A_1 C9A_1 C10A_1 O4A_1 -35.8(5) . . . . ?
C10B_1 O4B_1 C7B_1 C8B_1 -40.6(15) . . . . ?
K1_1 O4B_1 C7B_1 C8B_1 171.0(11) . . . . ?
C9B_1 C8B_1 C7B_1 O4B_1 27.1(18) . . . . ?
C7B_1 C8B_1 C9B_1 C10B_1 -4(2) . . . . ?
C7B_1 O4B_1 C10B_1 C9B_1 37.7(16) . . . . ?
K1_1 O4B_1 C10B_1 C9B_1 -171.3(11) . . . . ?
C7B_1 O4B_1 C10B_1 K1_1 -151.0(15) . . . . ?
C8B_1 C9B_1 C10B_1 O4B_1 -20.2(19) . . . . ?
C8B_1 C9B_1 C10B_1 K1_1 -29(3) . . . . ?
C6_1 O3_1 C5_1 C4_1 -179.1(2) . . . . ?
K1_1 O3_1 C5_1 C4_1 50.7(2) . . . . ?
C5_1 O3_1 C6_1 C1_1 -179.9(2) . . . 2_775 ?
K1_1 O3_1 C6_1 C1_1 -49.7(2) . . . 2_775 ?
C3_1 O2_1 C4_1 C5_1 -179.9(3) . . . . ?
K1_1 O2_1 C4_1 C5_1 47.3(3) . . . . ?
O3_1 C5_1 C4_1 O2_1 -65.7(3) . . . . ?
C3_1 C2_1 O1_1 C1_1 -179.5(2) . . . . ?
C3_1 C2_1 O1_1 K1_1 -49.6(2) . . . . ?
C6_1 C1_1 O1_1 C2_1 -178.8(2) 2_775 . . . ?
C6_1 C1_1 O1_1 K1_1 51.1(3) 2_775 . . . ?
C4_2 O2_2 C3_2 C2_2 -171.23(18) . . . . ?
K1_2 O2_2 C3_2 C2_2 52.3(2) . . . . ?
O1_2 C2_2 C3_2 O2_2 -66.2(2) . . . . ?
C6_2 O3_2 C5_2 C4_2 176.14(19) . . . . ?
K1_2 O3_2 C5_2 C4_2 -55.6(2) . . . . ?
C5_2 O3_2 C6_2 C1_2 172.2(2) . . . 2_666 ?
K1_2 O3_2 C6_2 C1_2 47.1(2) . . . 2_666 ?
C10_2 O4_2 C7_2 C8_2 27.2(3) . . . . ?
K1_2 O4_2 C7_2 C8_2 -165.42(16) . . . . ?
O4_2 C7_2 C8_2 C9A_2 -47.6(5) . . . . ?
O4_2 C7_2 C8_2 C9B_2 -23.1(4) . . . . ?
C7_2 O4_2 C10_2 C9B_2 -20.7(4) . . . . ?
K1_2 O4_2 C10_2 C9B_2 169.6(4) . . . . ?
C7_2 O4_2 C10_2 C9A_2 7.2(5) . . . . ?
K1_2 O4_2 C10_2 C9A_2 -162.4(5) . . . . ?
O4_2 C10_2 C9A_2 C8_2 -37.6(7) . . . . ?
C7_2 C8_2 C9A_2 C10_2 50.4(7) . . . . ?
O4_2 C10_2 C9B_2 C8_2 5.7(6) . . . . ?
C7_2 C8_2 C9B_2 C10_2 10.4(5) . . . . ?
C3_2 O2_2 C4_2 C5_2 -178.84(18) . . . . ?
K1_2 O2_2 C4_2 C5_2 -43.7(2) . . . . ?
O3_2 C5_2 C4_2 O2_2 67.9(2) . . . . ?
C6_2 C1_2 O1_2 C2_2 177.0(2) 2_666 . . . ?
C6_2 C1_2 O1_2 K1_2 -51.0(2) 2_666 . . . ?
C3_2 C2_2 O1_2 C1_2 179.1(2) . . . . ?
C3_2 C2_2 O1_2 K1_2 46.0(2) . . . . ?
O1A_3 C1A_3 C2A_3 C3A_3 -43.0(9) . . . . ?
C2A_3 C1A_3 O1A_3 C4A_3 32.7(9) . . . . ?
C1A_3 O1A_3 C4A_3 C3A_3 -8.5(10) . . . . ?
O1A_3 C4A_3 C3A_3 C2A_3 -17.9(10) . . . . ?
C1A_3 C2A_3 C3A_3 C4A_3 35.6(10) . . . . ?
C4B_3 C5B_3 C1B_3 O2B_3 -23.1(8) . . . . ?
C5B_3 C1B_3 O2B_3 C3B_3 11.8(8) . . . . ?
C1B_3 O2B_3 C3B_3 C4B_3 3.5(9) . . . . ?
C1B_3 C5B_3 C4B_3 C3B_3 24.4(9) . . . . ?
O2B_3 C3B_3 C4B_3 C5B_3 -17.9(9) . . . . ?
C5C_3 O1C_3 C2C_3 C3C_3 31.1(19) . . . . ?
C5C_3 C4C_3 C3C_3 C2C_3 37.9(18) . . . . ?
O1C_3 C2C_3 C3C_3 C4C_3 -42.5(17) . . . . ?
C2C_3 O1C_3 C5C_3 C4C_3 -6(2) . . . . ?
C3C_3 C4C_3 C5C_3 O1C_3 -21(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7992 40279 1868 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.2008 40103 1868 nmt 0.9631 -0.0540 -0.1402 0.1223 1.0243 0.2618 0.1283
-0.2604 0.9222
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
0.5005 -1.0043 1.4984 -0.0171 0.1071 0.1216
-3.5073 -6.9563 -3.4711 0.8522 -0.4069 0.3289
-1.8704 -3.3102 -9.0366 0.8586 -0.4100 -0.3077
-1.0039 -2.0044 0.0006 0.1845 -0.0903 0.1588
0.4937 -2.0015 -1.4981 0.2480 0.0391 -0.0189
-0.0055 -2.0025 -0.9985 0.2268 -0.0040 0.0403
-0.0036 -1.0005 -0.9987 0.1438 -0.0152 -0.0120
-0.5008 0.0006 -0.4993 0.0395 -0.0695 -0.0050
0.9981 -1.0017 -0.0000 0.0647 0.1239 -0.0019
0.4992 0.0010 -0.4996 0.0212 0.0431 -0.0592
0.4973 -1.0011 -0.4994 0.1042 0.0543 -0.0070
0.4956 -0.9995 -1.4983 0.1649 0.0279 -0.0712
0.4995 1.0046 -1.4986 -0.0012 0.0055 -0.1758
-0.0019 -1.0020 0.0002 0.0831 0.0112 0.0523
-0.4995 -1.0046 1.4986 0.0012 -0.0055 0.1758
-2.5749 -4.8470 -7.4009 0.8994 -0.4290 -0.0843
-0.4937 2.0015 1.4981 -0.2480 -0.0391 0.0189
1.4989 -1.0024 0.4993 0.0252 0.1934 0.0031
0.0036 1.0005 0.9987 -0.1438 0.0152 0.0120
-0.5005 1.0043 -1.4984 0.0171 -0.1071 -0.1216
-1.0000 -0.0003 0.0002 0.0184 -0.1127 0.0542
