#------------------------------------------------------------------------------
#$Date: 2022-03-24 01:57:35 +0200 (Thu, 24 Mar 2022) $
#$Revision: 273943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709823.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_7709823
loop_
_publ_author_name
'Becker, Christian'
'Schwabedissen, Jan'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Mitzel, Norbert W.'
_publ_section_title
;
 Frustrated Lewis pair chemistry of hydride sponges
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00585A
_journal_year                    2022
_chemical_formula_moiety         'C14 H19 N2, C14 H19 B2'
_chemical_formula_sum            'C28 H38 B2 N2'
_chemical_formula_weight         424.22
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2017-10-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2022-02-11 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.0174(12)
_cell_angle_beta                 90.4587(13)
_cell_angle_gamma                110.2753(14)
_cell_formula_units_Z            4
_cell_length_a                   12.06495(18)
_cell_length_b                   14.3416(2)
_cell_length_c                   15.7603(2)
_cell_measurement_reflns_used    57556
_cell_measurement_temperature    200.0(1)
_cell_measurement_theta_max      35.9150
_cell_measurement_theta_min      1.7990
_cell_volume                     2557.95(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  63.00   1.00   32.00    --   24.96 -19.00  60.00  110
  2  ω     -4.00  94.00   1.00   32.00    --   24.96  77.00  90.00   98
  3  ω      3.00  96.00   1.00   32.00    --   24.96  38.00-120.00   93
  4  ω     -4.00  94.00   1.00   32.00    --   24.96  77.00 -90.00   98
  5  ω    -46.00  96.00   1.00   32.00    --   24.96   0.00-180.00  142
  6  ω     35.00  99.00   1.00   32.00    --   24.96 178.00  90.00   64
  7  ω      6.00  93.00   1.00   32.00    --   24.96  57.00  30.00   87
  8  ω    -20.00  65.00   1.00   32.00    --   24.96 -99.00  60.00   85
  9  ω    -20.00  65.00   1.00   32.00    --   24.96 -99.00-150.00   85
 10  ω     -4.00  94.00   1.00   32.00    --   24.96  77.00-180.00   98
 11  ω    -10.00  72.00   1.00   32.00    --   24.96-111.00 -38.38   82
 12  ω    -98.00 -34.00   1.00   32.00    --  -23.50 178.00  60.00   64
 13  ω    -95.00  48.00   1.00   32.00    --  -23.50   0.00-150.00  143
 14  ω    -73.00   6.00   1.00   32.00    --  -23.50 115.00  40.00   79
 15  ω    -95.00 -42.00   1.00   32.00    --  -23.50-170.00 168.00   53
 16  ω    -95.00  48.00   1.00   32.00    --  -23.50   0.00-120.00  143
 17  ω    -95.00  48.00   1.00   32.00    --  -23.50   0.00-180.00  143
 18  ω    -20.00  65.00   1.00   32.00    --   24.96 -99.00-180.00   85
 19  ω      3.00  96.00   1.00   32.00    --   24.96  38.00 -30.00   93
 20  ω     -4.00  94.00   1.00   32.00    --   24.96  77.00 -30.00   98
 21  ω    -95.00  48.00   1.00   32.00    --  -23.50   0.00 -60.00  143
 22  ω    -95.00  48.00   1.00   32.00    --  -23.50   0.00 -30.00  143
 23  ω    -95.00  48.00   1.00   32.00    --  -23.50   0.00 -90.00  143
 24  ω     77.00 136.00   1.00   32.00    --   67.05  77.00  88.01   59
 25  ω     -1.00  84.00   1.00   32.00    --   67.05 -45.00 150.00   85
 26  ω      5.00  73.00   1.00   32.00    --   67.05 -77.00  60.00   68
 27  ω      6.00  84.00   1.00   32.00    --   67.05 -77.00 -90.00   78
 28  ω     38.00  63.00   1.00   32.00    --   67.05  77.00 -60.00   25
 29  ω     81.00 130.00   1.00   32.00    --   67.05  77.00 -60.00   49
 30  ω     38.00  68.00   1.00   32.00    --   67.05  77.00  30.00   30
 31  ω     74.00 127.00   1.00   32.00    --   67.05  77.00  30.00   53
 32  ω     25.00 105.00   1.00   32.00    --   67.05-125.00  60.00   80
 33  ω     38.00  65.00   1.00   32.00    --   67.05  77.00-150.00   27
 34  ω     77.00 131.00   1.00   32.00    --   67.05  77.00-150.00   54
 35  ω     -3.00 105.00   1.00   32.00    --   67.05 -94.00 150.00  108
 36  ω     38.00  68.00   1.00   32.00    --   67.05  77.00 -30.00   30
 37  ω     75.00 124.00   1.00   32.00    --   67.05  77.00 -30.00   49
 38  ω     38.00  63.00   1.00   32.00    --   67.05  77.00  60.00   25
 39  ω     78.00 131.00   1.00   32.00    --   67.05  77.00  60.00   53
 40  ω     86.00 131.00   1.00   32.00    --   67.05 125.00  90.00   45
 41  ω     38.00  63.00   1.00   32.00    --   67.05  77.00   0.00   25
 42  ω     82.00 130.00   1.00   32.00    --   67.05  77.00   0.00   48
 43  ω     38.00  66.00   1.00   32.00    --   67.05  77.00 -90.00   28
 44  ω     76.00 116.00   1.00   32.00    --   67.05  77.00 -90.00   40
 45  ω     38.00  64.00   1.00   32.00    --   67.05  77.00-180.00   26
 46  ω     78.00 129.00   1.00   32.00    --   67.05  77.00-180.00   51
 47  ω     38.00  64.00   1.00   32.00    --   67.05  77.00 150.00   26
 48  ω     78.00 132.00   1.00   32.00    --   67.05  77.00 150.00   54
 49  ω     38.00  64.00   1.00   32.00    --   67.05  77.00-120.00   26
 50  ω     79.00 136.00   1.00   32.00    --   67.05  77.00-120.00   57
 51  ω     38.00  63.00   1.00   32.00    --   67.05  77.00 120.00   25
 52  ω     75.00 101.00   1.00   32.00    --   67.05  77.00 120.00   26
 53  ω     38.00  65.00   1.00   32.00    --   67.05  77.00  88.01   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0116334000
_diffrn_orient_matrix_UB_12      -0.0040172000
_diffrn_orient_matrix_UB_13      -0.0442922000
_diffrn_orient_matrix_UB_21      -0.0189000000
_diffrn_orient_matrix_UB_22      -0.0525407000
_diffrn_orient_matrix_UB_23      0.0029845000
_diffrn_orient_matrix_UB_31      -0.0586149000
_diffrn_orient_matrix_UB_32      -0.0017987000
_diffrn_orient_matrix_UB_33      0.0074123000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            249239
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.318
_diffrn_reflns_theta_min         1.514
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.15e (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         24769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0573
_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)+(0.0680P)²+0.8049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17081
_reflns_number_total             24769
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00585a2.cif
_cod_data_source_block           '[1-H][3-H]'
_cod_database_code               7709823
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C28H38B2N2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_olex2_refinement_description
;
;
_olex2_date_sample_data_collection 2017-10-06
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.271
_oxdiff_exptl_absorpt_empirical_full_min 0.887
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
N1 N 0.63600(8) 1.08720(6) 0.67796(5) 0.02820(16) Uani 1 1 d . . . . .
H1 H 0.6373(18) 1.0834(15) 0.7567(13) 0.070(6) Uiso 1 1 d . . . . .
N2 N 0.66356(8) 1.06364(6) 0.83647(5) 0.02827(16) Uani 1 1 d . . . . .
C1 C 0.69835(8) 1.01817(6) 0.65946(6) 0.02373(15) Uani 1 1 d . . . . .
C2 C 0.71941(10) 0.99855(7) 0.57724(6) 0.02879(18) Uani 1 1 d . . . . .
H2 H 0.6942(14) 1.0311(12) 0.5296(10) 0.043(4) Uiso 1 1 d . . . . .
C3 C 0.77728(10) 0.93066(7) 0.55954(7) 0.03059(19) Uani 1 1 d . . . . .
H3 H 0.7933(14) 0.9184(12) 0.4990(10) 0.044(4) Uiso 1 1 d . . . . .
C4 C 0.81105(9) 0.88295(7) 0.62435(7) 0.02913(18) Uani 1 1 d . . . . .
H4 H 0.8494(13) 0.8357(11) 0.6137(9) 0.037(4) Uiso 1 1 d . . . . .
C5 C 0.79140(8) 0.90209(6) 0.71021(6) 0.02453(16) Uani 1 1 d . . . . .
C6 C 0.82814(10) 0.85334(8) 0.77740(7) 0.03143(19) Uani 1 1 d . . . . .
H6 H 0.8646(14) 0.8065(12) 0.7626(10) 0.041(4) Uiso 1 1 d . . . . .
C7 C 0.81049(11) 0.87304(8) 0.86006(7) 0.0351(2) Uani 1 1 d . . . . .
H7 H 0.8353(15) 0.8364(12) 0.9059(10) 0.048(4) Uiso 1 1 d . . . . .
C8 C 0.75610(10) 0.94255(8) 0.87986(7) 0.03168(19) Uani 1 1 d . . . . .
H8 H 0.7424(14) 0.9551(12) 0.9412(10) 0.045(4) Uiso 1 1 d . . . . .
C9 C 0.71909(8) 0.99072(7) 0.81656(6) 0.02461(16) Uani 1 1 d . . . . .
C10 C 0.73483(8) 0.97205(6) 0.72928(6) 0.02194(15) Uani 1 1 d . . . . .
C11 C 0.51257(13) 1.05077(12) 0.64548(11) 0.0489(3) Uani 1 1 d . . . . .
H11A H 0.5133(17) 1.0516(14) 0.5820(13) 0.062(5) Uiso 1 1 d . . . . .
H11B H 0.4740(18) 0.9840(16) 0.6665(13) 0.069(6) Uiso 1 1 d . . . . .
H11C H 0.4741(17) 1.0936(14) 0.6646(12) 0.060(5) Uiso 1 1 d . . . . .
C12 C 0.70260(14) 1.19062(8) 0.65076(8) 0.0402(3) Uani 1 1 d . . . . .
H12A H 0.7835(16) 1.2084(13) 0.6738(11) 0.051(5) Uiso 1 1 d . . . . .
H12B H 0.6653(16) 1.2313(14) 0.6722(11) 0.057(5) Uiso 1 1 d . . . . .
H12C H 0.7065(16) 1.1930(13) 0.5895(12) 0.057(5) Uiso 1 1 d . . . . .
C13 C 0.55572(14) 1.02145(12) 0.88747(11) 0.0497(3) Uani 1 1 d . . . . .
H13A H 0.5754(18) 1.0058(15) 0.9458(13) 0.069(6) Uiso 1 1 d . . . . .
H13B H 0.4990(19) 0.9626(17) 0.8586(13) 0.076(6) Uiso 1 1 d . . . . .
H13C H 0.5183(15) 1.0696(13) 0.8902(10) 0.050(4) Uiso 1 1 d . . . . .
C14 C 0.74821(13) 1.15573(9) 0.87453(8) 0.0410(3) Uani 1 1 d . . . . .
H14A H 0.7720(17) 1.1410(14) 0.9308(12) 0.062(5) Uiso 1 1 d . . . . .
H14B H 0.7080(16) 1.2044(13) 0.8789(11) 0.055(5) Uiso 1 1 d . . . . .
H14C H 0.8202(16) 1.1806(13) 0.8371(11) 0.053(5) Uiso 1 1 d . . . . .
N3 N 0.20583(8) 0.46258(6) 0.69148(6) 0.03019(17) Uani 1 1 d . . . . .
H3A H 0.2227(18) 0.4658(15) 0.7653(13) 0.072(6) Uiso 1 1 d . . . . .
N4 N 0.21892(8) 0.43334(7) 0.85150(6) 0.03130(17) Uani 1 1 d . . . . .
C15 C 0.13960(9) 0.35625(7) 0.67984(6) 0.02690(17) Uani 1 1 d . . . . .
C16 C 0.10142(11) 0.31888(9) 0.60066(7) 0.0362(2) Uani 1 1 d . . . . .
H16 H 0.1175(15) 0.3668(13) 0.5503(11) 0.051(4) Uiso 1 1 d . . . . .
C17 C 0.04074(11) 0.21631(9) 0.58935(8) 0.0399(2) Uani 1 1 d . . . . .
H17 H 0.0111(17) 0.1900(14) 0.5322(12) 0.065(5) Uiso 1 1 d . . . . .
C18 C 0.02041(10) 0.15358(8) 0.65724(8) 0.0350(2) Uani 1 1 d . . . . .
H18 H -0.0226(15) 0.0827(13) 0.6505(10) 0.047(4) Uiso 1 1 d . . . . .
C19 C 0.05782(8) 0.19015(7) 0.73996(7) 0.02840(18) Uani 1 1 d . . . . .
C20 C 0.03595(10) 0.12479(8) 0.81031(8) 0.0368(2) Uani 1 1 d . . . . .
H20 H -0.0037(15) 0.0546(13) 0.7993(10) 0.047(4) Uiso 1 1 d . . . . .
C21 C 0.06950(12) 0.15995(10) 0.88997(8) 0.0430(3) Uani 1 1 d . . . . .
H21 H 0.0511(17) 0.1116(15) 0.9387(12) 0.067(5) Uiso 1 1 d . . . . .
C22 C 0.12902(11) 0.26226(10) 0.90397(7) 0.0384(2) Uani 1 1 d . . . . .
H22 H 0.1540(16) 0.2885(13) 0.9637(12) 0.057(5) Uiso 1 1 d . . . . .
C23 C 0.15425(9) 0.32767(7) 0.83750(6) 0.02778(17) Uani 1 1 d . . . . .
C24 C 0.11883(8) 0.29411(7) 0.75287(6) 0.02460(16) Uani 1 1 d . . . . .
C25 C 0.13706(13) 0.52661(10) 0.66631(10) 0.0443(3) Uani 1 1 d . . . . .
H25A H 0.1232(17) 0.5228(14) 0.6045(12) 0.061(5) Uiso 1 1 d . . . . .
H25B H 0.0603(17) 0.5035(14) 0.6973(12) 0.058(5) Uiso 1 1 d . . . . .
H25C H 0.1814(18) 0.5933(16) 0.6821(12) 0.068(6) Uiso 1 1 d . . . . .
C26 C 0.32322(12) 0.49323(9) 0.64973(10) 0.0425(3) Uani 1 1 d . . . . .
H26A H 0.3653(15) 0.4533(13) 0.6712(11) 0.051(5) Uiso 1 1 d . . . . .
H26B H 0.3112(16) 0.4869(13) 0.5895(12) 0.055(5) Uiso 1 1 d . . . . .
H26C H 0.3640(17) 0.5601(15) 0.6640(12) 0.061(5) Uiso 1 1 d . . . . .
C27 C 0.15698(14) 0.48003(12) 0.90943(10) 0.0477(3) Uani 1 1 d . . . . .
H27A H 0.1578(16) 0.4535(14) 0.9701(12) 0.060(5) Uiso 1 1 d . . . . .
H27B H 0.2006(17) 0.5526(15) 0.9071(12) 0.066(5) Uiso 1 1 d . . . . .
H27C H 0.0780(17) 0.4642(13) 0.8865(11) 0.053(5) Uiso 1 1 d . . . . .
C28 C 0.34225(11) 0.45224(10) 0.87960(10) 0.0417(3) Uani 1 1 d . . . . .
H28A H 0.3816(15) 0.4230(12) 0.8395(11) 0.047(4) Uiso 1 1 d . . . . .
H28B H 0.3816(16) 0.5228(14) 0.8812(11) 0.059(5) Uiso 1 1 d . . . . .
H28C H 0.3418(16) 0.4271(14) 0.9364(12) 0.058(5) Uiso 1 1 d . . . . .
C31 C 0.26243(8) 0.80294(7) 0.67864(6) 0.02431(16) Uani 1 1 d . . . . .
C32 C 0.30414(10) 0.80008(8) 0.59763(6) 0.03129(19) Uani 1 1 d . . . . .
H32 H 0.2562(15) 0.8076(12) 0.5480(10) 0.049(4) Uiso 1 1 d . . . . .
C33 C 0.41028(11) 0.78254(9) 0.58180(7) 0.0346(2) Uani 1 1 d . . . . .
H33 H 0.4359(15) 0.7808(12) 0.5231(11) 0.049(4) Uiso 1 1 d . . . . .
C34 C 0.47524(10) 0.76581(8) 0.64775(7) 0.0319(2) Uani 1 1 d . . . . .
H34 H 0.5467(14) 0.7510(12) 0.6374(10) 0.042(4) Uiso 1 1 d . . . . .
C35 C 0.43586(8) 0.76507(7) 0.73239(6) 0.02622(17) Uani 1 1 d . . . . .
C36 C 0.49743(10) 0.74254(8) 0.80211(8) 0.0334(2) Uani 1 1 d . . . . .
H36 H 0.5694(14) 0.7282(12) 0.7897(10) 0.042(4) Uiso 1 1 d . . . . .
C37 C 0.45463(11) 0.74019(9) 0.88255(8) 0.0366(2) Uani 1 1 d . . . . .
H37 H 0.5000(16) 0.7238(13) 0.9298(11) 0.056(5) Uiso 1 1 d . . . . .
C38 C 0.35118(10) 0.76219(8) 0.89754(7) 0.0332(2) Uani 1 1 d . . . . .
H38 H 0.3215(15) 0.7620(13) 0.9590(11) 0.052(5) Uiso 1 1 d . . . . .
C39 C 0.28761(8) 0.78599(7) 0.83264(6) 0.02512(16) Uani 1 1 d . . . . .
C40 C 0.32987(8) 0.78552(6) 0.74793(6) 0.02267(15) Uani 1 1 d . . . . .
C41 C 0.13928(12) 0.92720(9) 0.66290(9) 0.0389(2) Uani 1 1 d . . . . .
H41A H 0.2082(17) 0.9812(15) 0.6799(12) 0.062(5) Uiso 1 1 d . . . . .
H41B H 0.1399(17) 0.9306(14) 0.5994(13) 0.065(5) Uiso 1 1 d . . . . .
H41C H 0.0677(17) 0.9420(14) 0.6795(12) 0.061(5) Uiso 1 1 d . . . . .
C42 C 0.02725(10) 0.72638(9) 0.66085(9) 0.0390(2) Uani 1 1 d . . . . .
H42A H -0.0481(18) 0.7393(15) 0.6651(12) 0.067(5) Uiso 1 1 d . . . . .
H42B H 0.0375(19) 0.7094(16) 0.6003(14) 0.076(6) Uiso 1 1 d . . . . .
H42C H 0.0164(16) 0.6652(14) 0.6933(11) 0.057(5) Uiso 1 1 d . . . . .
C43 C 0.20884(16) 0.93014(10) 0.88380(9) 0.0474(3) Uani 1 1 d . . . . .
H43A H 0.2534(18) 0.9386(15) 0.9389(13) 0.068(6) Uiso 1 1 d . . . . .
H43B H 0.138(2) 0.9474(16) 0.8928(13) 0.079(6) Uiso 1 1 d . . . . .
H43C H 0.2675(19) 0.9840(16) 0.8430(13) 0.075(6) Uiso 1 1 d . . . . .
C44 C 0.06988(13) 0.73628(12) 0.90211(10) 0.0465(3) Uani 1 1 d . . . . .
H44A H 0.0975(19) 0.7252(16) 0.9614(14) 0.075(6) Uiso 1 1 d . . . . .
H44B H -0.002(2) 0.7598(17) 0.9089(14) 0.084(7) Uiso 1 1 d . . . . .
H44C H 0.0388(16) 0.6701(14) 0.8740(11) 0.058(5) Uiso 1 1 d . . . . .
B1 B 0.13949(10) 0.81980(8) 0.69299(7) 0.02689(19) Uani 1 1 d . . . . .
H1A H 0.1258(13) 0.8193(11) 0.7757(9) 0.036(4) Uiso 1 1 d . . . . .
B2 B 0.17422(11) 0.81690(9) 0.85049(7) 0.0294(2) Uani 1 1 d . . . . .
C45 C 0.57228(8) 0.39164(7) 0.64945(6) 0.02351(15) Uani 1 1 d . . . . .
C46 C 0.50441(9) 0.35976(7) 0.57685(6) 0.02831(18) Uani 1 1 d . . . . .
H46 H 0.5341(13) 0.3940(11) 0.5214(10) 0.040(4) Uiso 1 1 d . . . . .
C47 C 0.39518(9) 0.28031(8) 0.57743(7) 0.03150(19) Uani 1 1 d . . . . .
H47 H 0.3488(14) 0.2610(12) 0.5242(10) 0.045(4) Uiso 1 1 d . . . . .
C48 C 0.35252(9) 0.23119(7) 0.65113(7) 0.03031(19) Uani 1 1 d . . . . .
H48 H 0.2768(14) 0.1760(11) 0.6522(9) 0.039(4) Uiso 1 1 d . . . . .
C49 C 0.41797(8) 0.25973(7) 0.72788(6) 0.02629(17) Uani 1 1 d . . . . .
C50 C 0.37745(10) 0.20964(8) 0.80545(8) 0.0341(2) Uani 1 1 d . . . . .
H50 H 0.3013(14) 0.1544(12) 0.8053(10) 0.043(4) Uiso 1 1 d . . . . .
C51 C 0.44388(11) 0.23922(9) 0.87802(8) 0.0387(2) Uani 1 1 d . . . . .
H51 H 0.4150(17) 0.2057(14) 0.9347(12) 0.063(5) Uiso 1 1 d . . . . .
C52 C 0.55212(11) 0.31963(9) 0.87688(7) 0.0353(2) Uani 1 1 d . . . . .
H52 H 0.5986(15) 0.3402(13) 0.9323(11) 0.053(5) Uiso 1 1 d . . . . .
C53 C 0.59641(9) 0.37213(7) 0.80338(6) 0.02657(17) Uani 1 1 d . . . . .
C54 C 0.52800(8) 0.34073(6) 0.72703(6) 0.02293(15) Uani 1 1 d . . . . .
C55 C 0.68060(13) 0.58656(9) 0.62199(10) 0.0448(3) Uani 1 1 d . . . . .
H55A H 0.7563(19) 0.6431(16) 0.6237(13) 0.072(6) Uiso 1 1 d . . . . .
H55B H 0.6269(19) 0.6054(16) 0.6599(13) 0.072(6) Uiso 1 1 d . . . . .
H55C H 0.646(2) 0.5833(16) 0.5629(14) 0.081(6) Uiso 1 1 d . . . . .
C56 C 0.79760(11) 0.45792(10) 0.59448(9) 0.0397(2) Uani 1 1 d . . . . .
H56A H 0.7679(16) 0.4352(14) 0.5353(12) 0.059(5) Uiso 1 1 d . . . . .
H56B H 0.8693(18) 0.5169(15) 0.5876(12) 0.066(5) Uiso 1 1 d . . . . .
H56C H 0.8245(16) 0.4060(14) 0.6223(11) 0.058(5) Uiso 1 1 d . . . . .
C57 C 0.70573(15) 0.56188(11) 0.85217(10) 0.0474(3) Uani 1 1 d . . . . .
H57A H 0.6886(18) 0.5491(15) 0.9119(13) 0.070(6) Uiso 1 1 d . . . . .
H57B H 0.6377(18) 0.5812(15) 0.8316(12) 0.066(5) Uiso 1 1 d . . . . .
H57C H 0.777(2) 0.6209(17) 0.8487(14) 0.079(6) Uiso 1 1 d . . . . .
C58 C 0.83368(11) 0.44084(10) 0.82877(10) 0.0430(3) Uani 1 1 d . . . . .
H58A H 0.8285(16) 0.4174(14) 0.8891(12) 0.060(5) Uiso 1 1 d . . . . .
H58B H 0.9067(17) 0.5043(14) 0.8269(12) 0.062(5) Uiso 1 1 d . . . . .
H58C H 0.8480(16) 0.3877(14) 0.7934(11) 0.056(5) Uiso 1 1 d . . . . .
B3 B 0.69540(10) 0.48234(8) 0.64603(7) 0.0279(2) Uani 1 1 d . . . . .
H3B H 0.7369(12) 0.4973(10) 0.7252(8) 0.030(3) Uiso 1 1 d . . . . .
B4 B 0.71689(11) 0.46600(9) 0.80398(8) 0.0302(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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0579
0 1 0 0.1197
-1 0 0 0.1367
-1 1 0 0.1498
1 0 0 0.1367
1 1 0 0.1195
0 0 1 0.0419
-1 -1 0 0.1195
0 -1 0 0.1197
5 -2 3 0.1323
1 -1 0 0.1498
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
C1 N1 H1 98.9(9) . . ?
C1 N1 C11 112.40(9) . . ?
C1 N1 C12 112.82(9) . . ?
C11 N1 H1 110.4(10) . . ?
C11 N1 C12 112.47(10) . . ?
C12 N1 H1 109.0(9) . . ?
C9 N2 H1 98.4(9) . . ?
C9 N2 C13 112.66(9) . . ?
C9 N2 C14 112.31(9) . . ?
C13 N2 H1 111.2(9) . . ?
C13 N2 C14 112.47(11) . . ?
C14 N2 H1 108.9(9) . . ?
C2 C1 N1 120.38(8) . . ?
C2 C1 C10 121.60(8) . . ?
C10 C1 N1 118.02(8) . . ?
C1 C2 H2 120.8(9) . . ?
C1 C2 C3 120.28(9) . . ?
C3 C2 H2 118.9(9) . . ?
C2 C3 H3 119.0(9) . . ?
C4 C3 C2 120.06(9) . . ?
C4 C3 H3 120.9(9) . . ?
C3 C4 H4 121.5(9) . . ?
C3 C4 C5 121.10(9) . . ?
C5 C4 H4 117.4(9) . . ?
C4 C5 C6 120.90(9) . . ?
C4 C5 C10 119.52(8) . . ?
C6 C5 C10 119.58(9) . . ?
C5 C6 H6 117.6(9) . . ?
C7 C6 C5 120.69(9) . . ?
C7 C6 H6 121.7(9) . . ?
C6 C7 H7 118.9(10) . . ?
C6 C7 C8 120.40(9) . . ?
C8 C7 H7 120.7(10) . . ?
C7 C8 H8 119.3(9) . . ?
C9 C8 C7 120.47(10) . . ?
C9 C8 H8 120.2(9) . . ?
C8 C9 N2 120.88(9) . . ?
C8 C9 C10 121.15(9) . . ?
C10 C9 N2 117.97(8) . . ?
C1 C10 C5 117.40(8) . . ?
C1 C10 C9 124.89(8) . . ?
C9 C10 C5 117.71(8) . . ?
N1 C11 H11A 109.2(11) . . ?
N1 C11 H11B 108.1(12) . . ?
N1 C11 H11C 108.8(12) . . ?
H11A C11 H11B 110.9(16) . . ?
H11A C11 H11C 108.7(15) . . ?
H11B C11 H11C 111.0(17) . . ?
N1 C12 H12A 107.2(10) . . ?
N1 C12 H12B 108.1(12) . . ?
N1 C12 H12C 109.3(11) . . ?
H12A C12 H12B 111.2(15) . . ?
H12A C12 H12C 108.6(15) . . ?
H12B C12 H12C 112.2(15) . . ?
N2 C13 H13A 110.9(12) . . ?
N2 C13 H13B 110.5(12) . . ?
N2 C13 H13C 107.7(11) . . ?
H13A C13 H13B 112.1(17) . . ?
H13A C13 H13C 109.3(15) . . ?
H13B C13 H13C 106.2(16) . . ?
N2 C14 H14A 109.4(11) . . ?
N2 C14 H14B 107.8(11) . . ?
N2 C14 H14C 108.7(10) . . ?
H14A C14 H14B 110.0(15) . . ?
H14A C14 H14C 109.3(15) . . ?
H14B C14 H14C 111.6(14) . . ?
C15 N3 H3A 100.6(10) . . ?
C15 N3 C25 113.02(9) . . ?
C15 N3 C26 111.88(9) . . ?
C25 N3 H3A 111.1(10) . . ?
C25 N3 C26 112.14(10) . . ?
C26 N3 H3A 107.4(10) . . ?
C23 N4 H3A 98.3(8) . . ?
C23 N4 C27 112.83(10) . . ?
C23 N4 C28 111.97(9) . . ?
C27 N4 H3A 113.9(8) . . ?
C28 N4 H3A 107.5(8) . . ?
C28 N4 C27 111.64(10) . . ?
C16 C15 N3 120.29(9) . . ?
C16 C15 C24 121.85(9) . . ?
C24 C15 N3 117.84(9) . . ?
C15 C16 H16 118.9(10) . . ?
C15 C16 C17 120.14(10) . . ?
C17 C16 H16 121.0(10) . . ?
C16 C17 H17 119.8(11) . . ?
C18 C17 C16 120.12(11) . . ?
C18 C17 H17 120.1(11) . . ?
C17 C18 H18 121.0(10) . . ?
C17 C18 C19 121.01(10) . . ?
C19 C18 H18 117.9(10) . . ?
C18 C19 C20 120.80(10) . . ?
C18 C19 C24 119.73(9) . . ?
C20 C19 C24 119.47(10) . . ?
C19 C20 H20 117.5(10) . . ?
C21 C20 C19 120.90(10) . . ?
C21 C20 H20 121.6(10) . . ?
C20 C21 H21 118.9(11) . . ?
C20 C21 C22 120.39(11) . . ?
C22 C21 H21 120.7(11) . . ?
C21 C22 H22 120.3(10) . . ?
C23 C22 C21 120.55(11) . . ?
C23 C22 H22 119.1(10) . . ?
C22 C23 N4 120.68(10) . . ?
C22 C23 C24 120.90(10) . . ?
C24 C23 N4 118.43(9) . . ?
C15 C24 C19 117.12(9) . . ?
C15 C24 C23 125.12(9) . . ?
C23 C24 C19 117.75(9) . . ?
N3 C25 H25A 110.2(11) . . ?
N3 C25 H25B 108.4(10) . . ?
N3 C25 H25C 108.3(12) . . ?
H25A C25 H25B 110.5(15) . . ?
H25A C25 H25C 109.5(16) . . ?
H25B C25 H25C 109.8(16) . . ?
N3 C26 H26A 108.5(11) . . ?
N3 C26 H26B 108.6(11) . . ?
N3 C26 H26C 107.7(12) . . ?
H26A C26 H26B 112.8(15) . . ?
H26A C26 H26C 109.4(15) . . ?
H26B C26 H26C 109.8(15) . . ?
N4 C27 H27A 109.7(10) . . ?
N4 C27 H27B 106.3(12) . . ?
N4 C27 H27C 106.1(11) . . ?
H27A C27 H27B 110.9(15) . . ?
H27A C27 H27C 112.8(15) . . ?
H27B C27 H27C 110.6(15) . . ?
N4 C28 H28A 110.0(10) . . ?
N4 C28 H28B 107.3(11) . . ?
N4 C28 H28C 109.1(11) . . ?
H28A C28 H28B 109.5(15) . . ?
H28A C28 H28C 112.7(14) . . ?
H28B C28 H28C 108.2(15) . . ?
C32 C31 C40 117.61(9) . . ?
C32 C31 B1 120.54(9) . . ?
C40 C31 B1 121.78(8) . . ?
C31 C32 H32 119.3(10) . . ?
C31 C32 C33 122.53(10) . . ?
C33 C32 H32 118.1(10) . . ?
C32 C33 H33 119.4(10) . . ?
C34 C33 C32 120.17(10) . . ?
C34 C33 H33 120.4(10) . . ?
C33 C34 H34 120.8(9) . . ?
C33 C34 C35 120.21(10) . . ?
C35 C34 H34 119.0(9) . . ?
C34 C35 C36 121.82(9) . . ?
C34 C35 C40 119.18(9) . . ?
C36 C35 C40 118.99(9) . . ?
C35 C36 H36 117.4(9) . . ?
C37 C36 C35 119.87(10) . . ?
C37 C36 H36 122.7(9) . . ?
C36 C37 H37 117.6(11) . . ?
C36 C37 C38 120.80(10) . . ?
C38 C37 H37 121.6(10) . . ?
C37 C38 H38 119.7(9) . . ?
C39 C38 C37 122.34(10) . . ?
C39 C38 H38 118.0(9) . . ?
C38 C39 C40 117.14(9) . . ?
C38 C39 B2 122.15(9) . . ?
C40 C39 B2 120.67(8) . . ?
C31 C40 C35 120.25(8) . . ?
C31 C40 C39 118.92(8) . . ?
C35 C40 C39 120.80(8) . . ?
H41A C41 H41B 104.1(16) . . ?
H41A C41 H41C 109.2(15) . . ?
H41B C41 H41C 104.6(15) . . ?
B1 C41 H41A 113.9(11) . . ?
B1 C41 H41B 109.7(11) . . ?
B1 C41 H41C 114.4(11) . . ?
H42A C42 H42B 108.4(16) . . ?
H42A C42 H42C 106.2(15) . . ?
H42B C42 H42C 105.6(16) . . ?
B1 C42 H42A 112.4(11) . . ?
B1 C42 H42B 110.7(12) . . ?
B1 C42 H42C 113.1(11) . . ?
H43A C43 H43B 108.5(16) . . ?
H43A C43 H43C 104.1(16) . . ?
H43B C43 H43C 109.1(17) . . ?
B2 C43 H43A 109.9(11) . . ?
B2 C43 H43B 111.0(13) . . ?
B2 C43 H43C 114.0(11) . . ?
H44A C44 H44B 107.7(17) . . ?
H44A C44 H44C 107.0(16) . . ?
H44B C44 H44C 106.1(16) . . ?
B2 C44 H44A 111.3(12) . . ?
B2 C44 H44B 110.9(13) . . ?
B2 C44 H44C 113.6(11) . . ?
C31 B1 C41 114.12(9) . . ?
C31 B1 C42 112.51(8) . . ?
C31 B1 H1A 105.5(6) . . ?
C41 B1 C42 115.03(9) . . ?
C41 B1 H1A 104.8(6) . . ?
C42 B1 H1A 103.4(6) . . ?
C39 B2 C43 112.84(10) . . ?
C39 B2 C44 115.10(9) . . ?
C39 B2 H1A 105.9(6) . . ?
C43 B2 H1A 102.9(6) . . ?
C44 B2 C43 114.96(11) . . ?
C44 B2 H1A 103.4(6) . . ?
C46 C45 C54 117.53(8) . . ?
C46 C45 B3 120.71(8) . . ?
C54 C45 B3 121.76(8) . . ?
C45 C46 H46 119.0(9) . . ?
C45 C46 C47 122.34(9) . . ?
C47 C46 H46 118.7(9) . . ?
C46 C47 H47 119.6(9) . . ?
C48 C47 C46 120.48(9) . . ?
C48 C47 H47 119.9(9) . . ?
C47 C48 H48 121.1(9) . . ?
C47 C48 C49 120.12(9) . . ?
C49 C48 H48 118.8(9) . . ?
C48 C49 C50 121.79(9) . . ?
C48 C49 C54 119.14(9) . . ?
C50 C49 C54 119.07(9) . . ?
C49 C50 H50 118.2(9) . . ?
C51 C50 C49 119.88(10) . . ?
C51 C50 H50 121.9(9) . . ?
C50 C51 H51 121.0(11) . . ?
C50 C51 C52 120.79(10) . . ?
C52 C51 H51 118.1(11) . . ?
C51 C52 H52 118.6(10) . . ?
C53 C52 C51 122.25(11) . . ?
C53 C52 H52 119.2(10) . . ?
C52 C53 C54 117.21(9) . . ?
C52 C53 B4 121.58(9) . . ?
C54 C53 B4 121.19(8) . . ?
C45 C54 C53 118.82(8) . . ?
C49 C54 C45 120.39(8) . . ?
C49 C54 C53 120.79(9) . . ?
H55A C55 H55B 105.7(17) . . ?
H55A C55 H55C 107.9(17) . . ?
H55B C55 H55C 105.6(17) . . ?
B3 C55 H55A 112.8(12) . . ?
B3 C55 H55B 113.9(12) . . ?
B3 C55 H55C 110.5(13) . . ?
H56A C56 H56B 106.1(15) . . ?
H56A C56 H56C 109.2(15) . . ?
H56B C56 H56C 105.9(15) . . ?
B3 C56 H56A 109.0(11) . . ?
B3 C56 H56B 112.5(12) . . ?
B3 C56 H56C 113.8(11) . . ?
H57A C57 H57B 102.7(16) . . ?
H57A C57 H57C 107.0(17) . . ?
H57B C57 H57C 107.6(17) . . ?
B4 C57 H57A 111.8(12) . . ?
B4 C57 H57B 113.7(11) . . ?
B4 C57 H57C 113.3(13) . . ?
H58A C58 H58B 105.4(15) . . ?
H58A C58 H58C 106.3(14) . . ?
H58B C58 H58C 109.4(15) . . ?
B4 C58 H58A 109.9(11) . . ?
B4 C58 H58B 109.9(11) . . ?
B4 C58 H58C 115.5(10) . . ?
C45 B3 C55 113.18(9) . . ?
C45 B3 C56 114.03(9) . . ?
C45 B3 H3B 106.5(6) . . ?
C55 B3 C56 114.81(10) . . ?
C55 B3 H3B 103.1(6) . . ?
C56 B3 H3B 103.7(6) . . ?
C53 B4 C57 113.26(10) . . ?
C53 B4 C58 114.78(9) . . ?
C53 B4 H3B 107.1(6) . . ?
C57 B4 H3B 102.3(6) . . ?
C58 B4 C57 114.54(10) . . ?
C58 B4 H3B 103.1(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
N1 H1 1.24(2) . ?
N1 C1 1.4666(12) . ?
N1 C11 1.4836(16) . ?
N1 C12 1.4863(15) . ?
N2 H1 1.35(2) . ?
N2 C9 1.4594(12) . ?
N2 C13 1.4752(15) . ?
N2 C14 1.4840(15) . ?
C1 C2 1.3701(13) . ?
C1 C10 1.4271(12) . ?
C2 H2 0.984(15) . ?
C2 C3 1.4097(14) . ?
C3 H3 1.002(16) . ?
C3 C4 1.3655(15) . ?
C4 H4 0.958(15) . ?
C4 C5 1.4188(14) . ?
C5 C6 1.4192(14) . ?
C5 C10 1.4285(12) . ?
C6 H6 0.951(16) . ?
C6 C7 1.3667(16) . ?
C7 H7 0.997(16) . ?
C7 C8 1.4065(16) . ?
C8 H8 1.008(16) . ?
C8 C9 1.3707(13) . ?
C9 C10 1.4279(13) . ?
C11 H11A 1.000(19) . ?
C11 H11B 0.97(2) . ?
C11 H11C 0.94(2) . ?
C12 H12A 0.986(18) . ?
C12 H12B 0.917(19) . ?
C12 H12C 0.967(18) . ?
C13 H13A 0.99(2) . ?
C13 H13B 0.99(2) . ?
C13 H13C 0.948(18) . ?
C14 H14A 0.975(19) . ?
C14 H14B 0.981(18) . ?
C14 H14C 1.012(18) . ?
N3 H3A 1.18(2) . ?
N3 C15 1.4665(13) . ?
N3 C25 1.4873(15) . ?
N3 C26 1.4886(15) . ?
N4 H3A 1.43(2) . ?
N4 C23 1.4600(13) . ?
N4 C27 1.4824(15) . ?
N4 C28 1.4811(15) . ?
C15 C16 1.3697(15) . ?
C15 C24 1.4256(13) . ?
C16 H16 1.025(17) . ?
C16 C17 1.4082(17) . ?
C17 H17 0.992(19) . ?
C17 C18 1.3660(18) . ?
C18 H18 0.973(17) . ?
C18 C19 1.4159(16) . ?
C19 C20 1.4184(15) . ?
C19 C24 1.4292(13) . ?
C20 H20 0.968(17) . ?
C20 C21 1.3580(19) . ?
C21 H21 1.01(2) . ?
C21 C22 1.4087(18) . ?
C22 H22 1.018(18) . ?
C22 C23 1.3704(15) . ?
C23 C24 1.4286(14) . ?
C25 H25A 0.985(19) . ?
C25 H25B 1.001(19) . ?
C25 H25C 0.95(2) . ?
C26 H26A 0.948(18) . ?
C26 H26B 0.958(18) . ?
C26 H26C 0.94(2) . ?
C27 H27A 1.030(19) . ?
C27 H27B 0.99(2) . ?
C27 H27C 0.967(18) . ?
C28 H28A 0.972(17) . ?
C28 H28B 0.958(19) . ?
C28 H28C 0.964(19) . ?
C31 C32 1.3819(13) . ?
C31 C40 1.4295(13) . ?
C31 B1 1.6011(14) . ?
C32 H32 0.997(17) . ?
C32 C33 1.4120(16) . ?
C33 H33 0.981(17) . ?
C33 C34 1.3673(17) . ?
C34 H34 0.972(16) . ?
C34 C35 1.4184(15) . ?
C35 C36 1.4203(14) . ?
C35 C40 1.4304(13) . ?
C36 H36 0.981(16) . ?
C36 C37 1.3687(17) . ?
C37 H37 0.996(18) . ?
C37 C38 1.4108(17) . ?
C38 H38 1.035(17) . ?
C38 C39 1.3857(14) . ?
C39 C40 1.4337(13) . ?
C39 B2 1.6043(15) . ?
C41 H41A 0.95(2) . ?
C41 H41B 1.00(2) . ?
C41 H41C 0.996(19) . ?
C41 B1 1.6126(16) . ?
C42 H42A 0.99(2) . ?
C42 H42B 1.00(2) . ?
C42 H42C 0.985(19) . ?
C42 B1 1.6175(16) . ?
C43 H43A 1.00(2) . ?
C43 H43B 0.98(2) . ?
C43 H43C 1.07(2) . ?
C43 B2 1.6167(17) . ?
C44 H44A 1.02(2) . ?
C44 H44B 1.04(2) . ?
C44 H44C 0.994(19) . ?
C44 B2 1.6099(18) . ?
B1 H1A 1.315(14) . ?
B2 H1A 1.317(14) . ?
C45 C46 1.3834(13) . ?
C45 C54 1.4331(13) . ?
C45 B3 1.6012(14) . ?
C46 H46 1.008(15) . ?
C46 C47 1.4123(14) . ?
C47 H47 0.990(16) . ?
C47 C48 1.3671(16) . ?
C48 H48 0.980(15) . ?
C48 C49 1.4194(15) . ?
C49 C50 1.4198(14) . ?
C49 C54 1.4296(13) . ?
C50 H50 0.983(16) . ?
C50 C51 1.3711(18) . ?
C51 H51 1.020(19) . ?
C51 C52 1.4115(18) . ?
C52 H52 1.020(17) . ?
C52 C53 1.3877(14) . ?
C53 C54 1.4346(13) . ?
C53 B4 1.6028(16) . ?
C55 H55A 0.99(2) . ?
C55 H55B 0.99(2) . ?
C55 H55C 1.01(2) . ?
C55 B3 1.6106(16) . ?
C56 H56A 1.008(19) . ?
C56 H56B 0.98(2) . ?
C56 H56C 1.009(19) . ?
C56 B3 1.6181(18) . ?
C57 H57A 0.97(2) . ?
C57 H57B 1.01(2) . ?
C57 H57C 0.98(2) . ?
C57 B4 1.6172(18) . ?
C58 H58A 1.003(19) . ?
C58 H58B 1.02(2) . ?
C58 H58C 1.007(19) . ?
C58 B4 1.6161(17) . ?
B3 H3B 1.330(13) . ?
B4 H3B 1.316(13) . ?
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
N1 C1 C2 C3 -178.73(9) . . . . ?
N1 C1 C10 C5 177.64(8) . . . . ?
N1 C1 C10 C9 -2.43(14) . . . . ?
N2 C9 C10 C1 -1.17(14) . . . . ?
N2 C9 C10 C5 178.76(8) . . . . ?
C1 C2 C3 C4 0.99(16) . . . . ?
C2 C1 C10 C5 -1.77(14) . . . . ?
C2 C1 C10 C9 178.16(9) . . . . ?
C2 C3 C4 C5 -1.47(16) . . . . ?
C3 C4 C5 C6 -179.12(10) . . . . ?
C3 C4 C5 C10 0.32(15) . . . . ?
C4 C5 C6 C7 179.09(10) . . . . ?
C4 C5 C10 C1 1.27(13) . . . . ?
C4 C5 C10 C9 -178.66(9) . . . . ?
C5 C6 C7 C8 -0.36(18) . . . . ?
C6 C5 C10 C1 -179.29(9) . . . . ?
C6 C5 C10 C9 0.78(13) . . . . ?
C6 C7 C8 C9 0.62(18) . . . . ?
C7 C8 C9 N2 -179.43(10) . . . . ?
C7 C8 C9 C10 -0.15(16) . . . . ?
C8 C9 C10 C1 179.53(9) . . . . ?
C8 C9 C10 C5 -0.54(14) . . . . ?
C10 C1 C2 C3 0.67(15) . . . . ?
C10 C5 C6 C7 -0.34(16) . . . . ?
C11 N1 C1 C2 64.04(14) . . . . ?
C11 N1 C1 C10 -115.39(11) . . . . ?
C12 N1 C1 C2 -64.42(12) . . . . ?
C12 N1 C1 C10 116.16(10) . . . . ?
C13 N2 C9 C8 -58.83(14) . . . . ?
C13 N2 C9 C10 121.88(12) . . . . ?
C14 N2 C9 C8 69.41(12) . . . . ?
C14 N2 C9 C10 -109.88(10) . . . . ?
N3 C15 C16 C17 178.21(11) . . . . ?
N3 C15 C24 C19 -177.84(8) . . . . ?
N3 C15 C24 C23 2.13(14) . . . . ?
N4 C23 C24 C15 -1.27(15) . . . . ?
N4 C23 C24 C19 178.69(9) . . . . ?
C15 C16 C17 C18 -0.44(19) . . . . ?
C16 C15 C24 C19 1.02(15) . . . . ?
C16 C15 C24 C23 -179.02(10) . . . . ?
C16 C17 C18 C19 1.04(19) . . . . ?
C17 C18 C19 C20 179.67(11) . . . . ?
C17 C18 C19 C24 -0.61(17) . . . . ?
C18 C19 C20 C21 -178.57(11) . . . . ?
C18 C19 C24 C15 -0.41(14) . . . . ?
C18 C19 C24 C23 179.62(9) . . . . ?
C19 C20 C21 C22 -1.3(2) . . . . ?
C20 C19 C24 C15 179.32(9) . . . . ?
C20 C19 C24 C23 -0.64(14) . . . . ?
C20 C21 C22 C23 -0.2(2) . . . . ?
C21 C22 C23 N4 -178.22(11) . . . . ?
C21 C22 C23 C24 1.27(18) . . . . ?
C22 C23 C24 C15 179.22(10) . . . . ?
C22 C23 C24 C19 -0.81(15) . . . . ?
C24 C15 C16 C17 -0.61(17) . . . . ?
C24 C19 C20 C21 1.70(17) . . . . ?
C25 N3 C15 C16 61.61(14) . . . . ?
C25 N3 C15 C24 -119.52(11) . . . . ?
C26 N3 C15 C16 -66.12(13) . . . . ?
C26 N3 C15 C24 112.75(11) . . . . ?
C27 N4 C23 C22 -60.45(14) . . . . ?
C27 N4 C23 C24 120.05(11) . . . . ?
C28 N4 C23 C22 66.52(14) . . . . ?
C28 N4 C23 C24 -112.99(11) . . . . ?
C31 C32 C33 C34 1.15(18) . . . . ?
C32 C31 C40 C35 -0.57(13) . . . . ?
C32 C31 C40 C39 -178.74(9) . . . . ?
C32 C31 B1 C41 -65.10(13) . . . . ?
C32 C31 B1 C42 68.32(13) . . . . ?
C32 C33 C34 C35 0.58(17) . . . . ?
C33 C34 C35 C36 176.45(10) . . . . ?
C33 C34 C35 C40 -2.21(15) . . . . ?
C34 C35 C36 C37 -178.33(10) . . . . ?
C34 C35 C40 C31 2.21(13) . . . . ?
C34 C35 C40 C39 -179.65(9) . . . . ?
C35 C36 C37 C38 -1.48(17) . . . . ?
C36 C35 C40 C31 -176.48(9) . . . . ?
C36 C35 C40 C39 1.65(13) . . . . ?
C36 C37 C38 C39 0.67(18) . . . . ?
C37 C38 C39 C40 1.27(15) . . . . ?
C37 C38 C39 B2 -176.50(10) . . . . ?
C38 C39 C40 C31 175.75(9) . . . . ?
C38 C39 C40 C35 -2.40(13) . . . . ?
C38 C39 B2 C43 77.57(13) . . . . ?
C38 C39 B2 C44 -57.09(14) . . . . ?
C40 C31 C32 C33 -1.12(16) . . . . ?
C40 C31 B1 C41 118.03(10) . . . . ?
C40 C31 B1 C42 -108.55(11) . . . . ?
C40 C35 C36 C37 0.33(15) . . . . ?
C40 C39 B2 C43 -100.12(11) . . . . ?
C40 C39 B2 C44 125.22(11) . . . . ?
B1 C31 C32 C33 -178.12(10) . . . . ?
B1 C31 C40 C35 176.38(8) . . . . ?
B1 C31 C40 C39 -1.78(13) . . . . ?
B2 C39 C40 C31 -6.44(13) . . . . ?
B2 C39 C40 C35 175.40(9) . . . . ?
C45 C46 C47 C48 -0.28(16) . . . . ?
C46 C45 C54 C49 0.43(13) . . . . ?
C46 C45 C54 C53 -179.98(8) . . . . ?
C46 C45 B3 C55 65.28(13) . . . . ?
C46 C45 B3 C56 -68.40(12) . . . . ?
C46 C47 C48 C49 -0.06(16) . . . . ?
C47 C48 C49 C50 -179.08(10) . . . . ?
C47 C48 C49 C54 0.57(14) . . . . ?
C48 C49 C50 C51 179.55(10) . . . . ?
C48 C49 C54 C45 -0.76(13) . . . . ?
C48 C49 C54 C53 179.66(9) . . . . ?
C49 C50 C51 C52 0.48(18) . . . . ?
C50 C49 C54 C45 178.89(9) . . . . ?
C50 C49 C54 C53 -0.69(13) . . . . ?
C50 C51 C52 C53 -0.07(18) . . . . ?
C51 C52 C53 C54 -0.69(16) . . . . ?
C51 C52 C53 B4 177.52(10) . . . . ?
C52 C53 C54 C45 -178.53(9) . . . . ?
C52 C53 C54 C49 1.06(14) . . . . ?
C52 C53 B4 C57 -69.88(13) . . . . ?
C52 C53 B4 C58 64.26(14) . . . . ?
C54 C45 C46 C47 0.09(14) . . . . ?
C54 C45 B3 C55 -114.55(11) . . . . ?
C54 C45 B3 C56 111.77(11) . . . . ?
C54 C49 C50 C51 -0.10(15) . . . . ?
C54 C53 B4 C57 108.25(11) . . . . ?
C54 C53 B4 C58 -117.60(11) . . . . ?
B3 C45 C46 C47 -179.75(9) . . . . ?
B3 C45 C54 C49 -179.73(8) . . . . ?
B3 C45 C54 C53 -0.14(13) . . . . ?
B4 C53 C54 C45 3.26(13) . . . . ?
B4 C53 C54 C49 -177.15(9) . . . . ?
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
0.0002 0.0006 -0.9992 0.0443 -0.0030 -0.0074
0.0000 0.9992 0.0010 -0.0041 -0.0525 -0.0018
-0.9994 0.0001 -0.0007 0.0117 0.0189 0.0586
-0.9994 0.9992 0.0003 0.0076 -0.0336 0.0568
0.9994 -0.0001 0.0007 -0.0117 -0.0189 -0.0586
0.9995 0.9991 0.0017 -0.0157 -0.0714 -0.0604
-0.0002 -0.0006 0.9992 -0.0443 0.0030 0.0074
-0.9995 -0.9991 -0.0017 0.0157 0.0714 0.0604
-0.0000 -0.9992 -0.0010 0.0041 0.0525 0.0018
4.9965 -2.0006 2.9991 -0.1829 0.0196 -0.2670
0.9994 -0.9992 -0.0003 -0.0076 0.0336 -0.0568
