#------------------------------------------------------------------------------
#$Date: 2022-03-24 01:57:35 +0200 (Thu, 24 Mar 2022) $
#$Revision: 273943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709820.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_7709820
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 H20 B2 N'
_chemical_formula_sum            'C28 H39 B2 N3'
_chemical_formula_weight         439.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-11 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.630(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   12.0261(3)
_cell_length_b                   41.6493(15)
_cell_length_c                   16.3643(4)
_cell_measurement_reflns_used    29132
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      75.7250
_cell_measurement_theta_min      2.9870
_cell_volume                     7767.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00 -16.00   1.00   20.00    --  -38.25 -38.00-150.00   32
  2  ω    -42.00 -12.00   1.00   20.00    --  -38.25 -57.00 -60.00   30
  3  ω    -55.00  -2.00   1.00   20.00    --  -38.25 -77.00  60.00   53
  4  ω    -86.00 -48.00   1.00   20.00    --  -38.25 -77.00 -30.00   38
  5  ω    -67.00  36.00   1.00   20.00    --  -38.25  57.00 -90.00  103
  6  ω    -61.00  -7.00   1.00   20.00    --  -38.25 -38.00 120.00   54
  7  ω   -113.00 -42.00   1.00   20.00    --  -38.25-178.00   0.00   71
  8  ω   -107.00 -59.00   1.00   20.00    --  -38.25 -57.00  90.00   48
  9  ω    -80.00 -11.00   1.00   20.00    --  -38.25 -77.00-150.00   69
 10  ω   -129.00 -42.00   1.00   20.00    --  -38.25 178.00-120.00   87
 11  ω   -113.00 -43.00   1.00   20.00    --  -38.25 -57.00 -60.00   70
 12  ω    -54.00 -12.00   1.00   20.00    --  -38.25 -38.00   0.00   42
 13  ω   -118.00 -72.00   1.00   20.00    --  -38.25 -77.00  60.00   46
 14  ω   -131.00 -35.00   1.00   20.00    --  -38.25-178.00  60.00   96
 15  ω   -106.00 -51.00   1.00   20.00    --  -38.25 178.00 -60.00   55
 16  ω    -42.00  -2.00   1.00   20.00    --  -38.25 -77.00 -30.00   40
 17  ω   -117.00 -59.00   1.00   20.00    --  -38.25 -38.00   0.00   58
 18  ω   -111.00 -63.00   1.00   20.00    --  -38.25 -38.00 120.00   48
 19  ω   -117.00 -50.00   1.00   20.00    --  -38.25 -38.00-150.00   67
 20  ω   -115.00 -87.00   1.00   20.00    --  -38.25 -77.00-150.00   28
 21  ω   -117.00 -69.00   1.00   20.00    --  -38.25 -77.00 -90.00   48
 22  ω    -57.00  -2.00   1.00   20.00    --  -38.25 -77.00 -90.00   55
 23  ω    -56.00  -6.00   1.00   20.00    --  -38.25 -57.00  90.00   50
 24  ω     -1.00  24.00   1.00   20.00    --   38.25  96.00 160.55   25
 25  ω     27.00  70.00   1.00   20.00    --   38.25 -99.00 -60.00   43
 26  ω    119.00 145.00   1.00   60.00    --  115.00  67.00  20.49   26
 27  ω     80.00 106.00   1.00   60.00    --  115.00  70.00   4.66   26
 28  ω    110.00 177.00   1.00   60.00    --  115.00  73.00 -33.59   67
 29  ω     38.00  81.00   1.00   60.00    --  115.00-126.00   4.96   43
 30  ω     96.00 122.00   1.00   60.00    --  115.00-126.00   4.96   26
 31  ω     80.00 106.00   1.00   60.00    --  115.00  67.00  20.49   26
 32  ω     82.00 122.00   1.00   60.00    --  115.00  59.00-111.38   40
 33  ω     80.00 107.00   1.00   60.00    --  115.00  73.00 -33.59   27
 34  ω     80.00 106.00   1.00   60.00    --  115.00  74.00-110.33   26
 35  ω     80.00 106.00   1.00   60.00    --  115.00  67.00 -60.35   26
 36  ω     81.00 117.00   1.00   60.00    --  115.00  68.00-146.37   36
 37  ω     83.00 109.00   1.00   60.00    --  115.00  55.00 -38.55   26
 38  ω     83.00 109.00   1.00   60.00    --  115.00  50.00-111.05   26
 39  ω     82.00 111.00   1.00   60.00    --  115.00  57.00 -18.96   29
 40  ω     82.00 108.00   1.00   60.00    --  115.00  58.00 -30.59   26
 41  ω     80.00 106.00   1.00   60.00    --  115.00  71.00 148.14   26
 42  ω    114.00 178.00   1.00   60.00    --  115.00  77.00-180.00   64
 43  ω     79.00 105.00   1.00   60.00    --  115.00  77.00-180.00   26
 44  ω     80.00 175.00   1.00   60.00    --  115.00  69.00 159.35   95
 45  ω    147.00 174.00   1.00   60.00    --  115.00  66.00 124.14   27
 46  ω     82.00 155.00   1.00   60.00    --  115.00  61.00  60.00   73
 47  ω     35.00 116.00   1.00   60.00    --  115.00-111.00 150.00   81
 48  ω     79.00 175.00   1.00   60.00    --  115.00  77.00 -90.00   96
 49  ω     82.00 110.00   1.00   60.00    --  115.00  61.00-150.00   28
 50  ω     32.00  64.00   1.00   60.00    --  115.00 -77.00-120.00   32
 51  ω     78.00 150.00   1.00   60.00    --  115.00 -77.00-120.00   72
 52  ω     79.00 172.00   1.00   60.00    --  115.00  77.00  30.00   93
 53  ω     82.00 108.00   1.00   60.00    --  115.00  61.00 120.00   26
 54  ω     82.00 108.00   1.00   60.00    --  115.00  61.00-180.00   26
 55  ω     79.00 105.00   1.00   60.00    --  115.00  77.00 -30.00   26
 56  ω     84.00 110.00   1.00   60.00    --  115.00  45.00  90.00   26
 57  ω    140.00 173.00   1.00   60.00    --  115.00  45.00  90.00   33
 58  ω     84.00 110.00   1.00   60.00    --  115.00  45.00-150.00   26
 59  ω     79.00 178.00   1.00   60.00    --  115.00  77.00  60.00   99
 60  ω     82.00 177.00   1.00   60.00    --  115.00  61.00   0.00   95
 61  ω     80.00 108.00   1.00   60.00    --  115.00  67.00 -93.29   28
 62  ω     79.00 105.00   1.00   60.00    --  115.00  77.00 120.00   26
 63  ω     50.00 112.00   1.00   60.00    --  115.00-111.00-120.00   62
 64  ω     83.00 109.00   1.00   60.00    --  115.00  53.00 106.99   26
 65  ω    118.00 144.00   1.00   60.00    --  115.00  66.00 124.14   26
 66  ω     81.00 107.00   1.00   60.00    --  115.00  62.00   6.90   26
 67  ω     43.00 150.00   1.00   60.00    --  115.00 -77.00 150.00  107
 68  ω     33.00 101.00   1.00   60.00    --  115.00 -94.00  30.00   68
 69  ω    127.00 152.00   1.00   60.00    --  115.00  73.00  91.99   25
 70  ω     79.00 105.00   1.00   60.00    --  115.00  77.00-120.00   26
 71  ω     82.00 108.00   1.00   60.00    --  115.00  61.00 150.00   26
 72  ω     80.00 106.00   1.00   60.00    --  115.00  73.00  91.99   26
 73  ω     80.00 106.00   1.00   60.00    --  115.00  66.00 124.14   26
 74  ω     82.00 108.00   1.00   60.00    --  115.00  61.00 -60.00   26
 75  ω     82.00 108.00   1.00   60.00    --  115.00  61.00  90.00   26
 76  ω     77.00 153.00   1.00   60.00    --  115.00  30.00 150.00   76
 77  ω     79.00 177.00   1.00   60.00    --  115.00  77.00 -60.00   98
 78  ω    153.00 178.00   1.00   60.00    --  115.00  70.00-116.95   25
 79  ω     82.00 108.00   1.00   60.00    --  115.00  61.00-120.00   26
 80  ω     77.00 103.00   1.00   60.00    --  115.00  30.00-180.00   26
 81  ω     84.00 116.00   1.00   60.00    --  115.00-111.00  90.00   32
 82  ω     34.00  79.00   1.00   60.00    --  115.00-111.00  90.00   45
 83  ω     80.00 106.00   1.00   60.00    --  115.00  70.00-116.95   26
 84  ω    136.00 162.00   1.00   60.00    --  115.00  59.00-111.38   26
 85  ω     82.00 108.00   1.00   60.00    --  115.00  60.00  21.57   26
 86  ω     82.00 147.00   1.00   60.00    --  115.00  59.00-130.00   65
 87  ω    104.00 177.00   1.00   60.00    --  115.00 111.00-150.00   73
 88  ω     79.00 109.00   1.00   60.00    --  115.00  65.00  32.41   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1317921000
_diffrn_orient_matrix_UB_12      -0.0003443000
_diffrn_orient_matrix_UB_13      -0.0516581000
_diffrn_orient_matrix_UB_21      0.0298493000
_diffrn_orient_matrix_UB_22      -0.0024909000
_diffrn_orient_matrix_UB_23      -0.0846485000
_diffrn_orient_matrix_UB_31      -0.0006590000
_diffrn_orient_matrix_UB_32      -0.0368949000
_diffrn_orient_matrix_UB_33      0.0064442000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            156033
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.540
_diffrn_reflns_theta_min         3.041
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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    1.127
_exptl_crystal_description       needle
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         16176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0800
_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)+(0.0793P)²+9.5508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13161
_reflns_number_total             16176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00585a2.cif
_cod_data_source_block           '[1-NH2][3-H]'
_cod_original_cell_volume        7767.1(4)
_cod_database_code               7709820
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C28 H33 B2 N3'
_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   0.962
_shelx_estimated_absorpt_t_min   0.868
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C14(H14), C15(H15), C16(H16), C21(H21), C22(H22),
 C23(H23), C30(H30), C31(H31), C32(H32), C37(H37), C38(H38), C39(H39), C46(H46),
  C47(H47), C48(H48), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57),
 C58(H58), C69(H69), C70(H70), C71(H71), C73(H73), C74(H74), C75(H75), C86(H86),
  C87(H87), C88(H88), C97(H97), C98(H98), C99(H99)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C44(H44B,H44A,H44C), C45(H45A,
 H45B,H45C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,
 H81C), C82(H82A,H82B,H82C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,
 H95B,H95C), C96(H96A,H96B,H96C)
;
_olex2_date_sample_data_collection 2018-04-04
_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 1.714
_oxdiff_exptl_absorpt_empirical_full_min 0.467
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.53098(18) 0.52044(5) 0.78255(12) 0.0276(4) Uani 1 1 d . . . . .
H2 H 0.612(3) 0.5278(9) 0.837(2) 0.071(12) Uiso 1 1 d . . . . .
N11 N 0.71596(17) 0.52254(5) 0.91527(12) 0.0277(4) Uani 1 1 d . . . . .
N18 N 0.91751(18) 0.68620(5) 0.68665(12) 0.0271(4) Uani 1 1 d . . . . .
H18 H 0.834(3) 0.6930(9) 0.637(2) 0.066(11) Uiso 1 1 d . . . . .
N27 N 0.72770(17) 0.69119(5) 0.55919(12) 0.0265(4) Uani 1 1 d . . . . .
N34 N 0.66080(17) 0.85745(5) 0.87801(12) 0.0263(4) Uani 1 1 d . . . . .
H34 H 0.576(4) 0.8612(10) 0.816(3) 0.086(13) Uiso 1 1 d . . . . .
N43 N 0.46974(17) 0.85489(5) 0.75146(12) 0.0267(4) Uani 1 1 d . . . . .
N60 N 0.89989(18) 0.50502(5) 0.60580(13) 0.0271(4) Uani 1 1 d . . . . .
H60A H 0.882(2) 0.5229(7) 0.6300(18) 0.033 Uiso 1 1 d R . . . .
H60B H 0.931(2) 0.5131(7) 0.5667(19) 0.033 Uiso 1 1 d R . . . .
N77 N 0.53279(18) 0.67121(5) 0.86027(12) 0.0259(4) Uani 1 1 d . . . . .
H77A H 0.498(2) 0.6793(7) 0.8983(18) 0.031 Uiso 1 1 d R . . . .
H77B H 0.551(2) 0.6887(7) 0.8384(18) 0.031 Uiso 1 1 d R . . . .
N91 N 0.84611(18) 0.83804(5) 0.57862(13) 0.0284(4) Uani 1 1 d . . . . .
H91A H 0.882(3) 0.8468(7) 0.5412(19) 0.034 Uiso 1 1 d R . . . .
H91B H 0.831(2) 0.8553(7) 0.6061(18) 0.028(7) Uiso 1 1 d . . . . .
C1 C 0.5005(2) 0.48942(5) 0.81246(14) 0.0260(5) Uani 1 1 d . . . . .
C3 C 0.4408(2) 0.54567(6) 0.77642(17) 0.0369(6) Uani 1 1 d . . . . .
H3A H 0.367637 0.539756 0.731580 0.055 Uiso 1 1 calc GR . . . .
H3B H 0.468871 0.566269 0.761702 0.055 Uiso 1 1 calc GR . . . .
H3C H 0.426538 0.547560 0.831934 0.055 Uiso 1 1 calc GR . . . .
C4 C 0.5588(2) 0.51760(6) 0.70027(15) 0.0343(5) Uani 1 1 d . . . . .
H4A H 0.620046 0.501380 0.706815 0.051 Uiso 1 1 calc GR . . . .
H4B H 0.586525 0.538356 0.686206 0.051 Uiso 1 1 calc GR . . . .
H4C H 0.488045 0.511211 0.653748 0.051 Uiso 1 1 calc GR . . . .
C5 C 0.4017(2) 0.47330(6) 0.76516(16) 0.0322(5) Uani 1 1 d . . . . .
H5 H 0.351288 0.482413 0.713324 0.039 Uiso 1 1 calc R . . . .
C6 C 0.3748(2) 0.44316(6) 0.79341(17) 0.0353(5) Uani 1 1 d . . . . .
H6 H 0.306261 0.432025 0.760381 0.042 Uiso 1 1 calc R . . . .
C7 C 0.4465(2) 0.42988(6) 0.86772(16) 0.0325(5) Uani 1 1 d . . . . .
H7 H 0.427199 0.409583 0.886053 0.039 Uiso 1 1 calc R . . . .
C8 C 0.5491(2) 0.44594(6) 0.91779(14) 0.0274(5) Uani 1 1 d . . . . .
C9 C 0.5787(2) 0.47648(5) 0.89071(14) 0.0254(4) Uani 1 1 d . . . . .
C10 C 0.6837(2) 0.49173(5) 0.94319(15) 0.0276(5) Uani 1 1 d . . . . .
C12 C 0.7118(2) 0.54917(6) 0.97399(16) 0.0364(6) Uani 1 1 d . . . . .
H12A H 0.634680 0.549549 0.982401 0.055 Uiso 1 1 calc GR . . . .
H12B H 0.725005 0.569587 0.948778 0.055 Uiso 1 1 calc GR . . . .
H12C H 0.772881 0.546028 1.029708 0.055 Uiso 1 1 calc GR . . . .
C13 C 0.8298(2) 0.52114(6) 0.89813(18) 0.0379(6) Uani 1 1 d . . . . .
H13A H 0.893402 0.517858 0.952500 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.842580 0.541350 0.871748 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.828661 0.503304 0.858822 0.057 Uiso 1 1 calc GR . . . .
C14 C 0.7530(2) 0.47759(6) 1.01753(15) 0.0330(5) Uani 1 1 d . . . . .
H14 H 0.822161 0.488158 1.051883 0.040 Uiso 1 1 calc R . . . .
C15 C 0.7227(2) 0.44751(6) 1.04349(16) 0.0361(6) Uani 1 1 d . . . . .
H15 H 0.771292 0.437951 1.095311 0.043 Uiso 1 1 calc R . . . .
C16 C 0.6239(2) 0.43201(6) 0.99468(16) 0.0329(5) Uani 1 1 d . . . . .
H16 H 0.605032 0.411585 1.012483 0.039 Uiso 1 1 calc R . . . .
C17 C 0.9409(2) 0.65522(6) 0.65247(15) 0.0264(5) Uani 1 1 d . . . . .
C19 C 1.0094(2) 0.71048(6) 0.69132(17) 0.0358(6) Uani 1 1 d . . . . .
H19A H 1.082604 0.704110 0.735410 0.054 Uiso 1 1 calc GR . . . .
H19B H 0.984084 0.731393 0.706401 0.054 Uiso 1 1 calc GR . . . .
H19C H 1.022215 0.711980 0.635246 0.054 Uiso 1 1 calc GR . . . .
C20 C 0.8944(2) 0.68301(6) 0.77046(16) 0.0357(6) Uani 1 1 d . . . . .
H20A H 0.829728 0.667901 0.764023 0.054 Uiso 1 1 calc GR . . . .
H20B H 0.873285 0.704024 0.788073 0.054 Uiso 1 1 calc GR . . . .
H20C H 0.965114 0.675015 0.814431 0.054 Uiso 1 1 calc GR . . . .
C21 C 1.0380(2) 0.63770(6) 0.69567(17) 0.0342(5) Uani 1 1 d . . . . .
H21 H 1.091260 0.645649 0.747986 0.041 Uiso 1 1 calc R . . . .
C22 C 1.0593(2) 0.60781(6) 0.66270(18) 0.0374(6) Uani 1 1 d . . . . .
H22 H 1.126321 0.595569 0.693298 0.045 Uiso 1 1 calc R . . . .
C23 C 0.9840(2) 0.59649(6) 0.58719(17) 0.0335(5) Uani 1 1 d . . . . .
H23 H 0.999481 0.576395 0.565566 0.040 Uiso 1 1 calc R . . . .
C24 C 0.8829(2) 0.61415(6) 0.54017(15) 0.0274(5) Uani 1 1 d . . . . .
C25 C 0.8594(2) 0.64421(5) 0.57329(14) 0.0251(4) Uani 1 1 d . . . . .
C26 C 0.7554(2) 0.66092(5) 0.52444(14) 0.0256(4) Uani 1 1 d . . . . .
C28 C 0.7259(2) 0.71893(6) 0.50256(16) 0.0347(5) Uani 1 1 d . . . . .
H28A H 0.800000 0.719820 0.489600 0.052 Uiso 1 1 calc GR . . . .
H28B H 0.716102 0.738766 0.531750 0.052 Uiso 1 1 calc GR . . . .
H28C H 0.660540 0.716626 0.448768 0.052 Uiso 1 1 calc GR . . . .
C29 C 0.6183(2) 0.68868(6) 0.58186(18) 0.0365(6) Uani 1 1 d . . . . .
H29A H 0.551170 0.686434 0.529082 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.608535 0.708079 0.612786 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.622639 0.669863 0.618714 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.6833(2) 0.64890(6) 0.44830(15) 0.0303(5) Uani 1 1 d . . . . .
H30 H 0.615192 0.660561 0.416762 0.036 Uiso 1 1 calc R . . . .
C31 C 0.7087(2) 0.61940(6) 0.41601(15) 0.0318(5) Uani 1 1 d . . . . .
H31 H 0.658394 0.611413 0.362618 0.038 Uiso 1 1 calc R . . . .
C32 C 0.8055(2) 0.60231(6) 0.46136(15) 0.0308(5) Uani 1 1 d . . . . .
H32 H 0.821123 0.582217 0.439820 0.037 Uiso 1 1 calc R . . . .
C33 C 0.6305(2) 0.82695(5) 0.91035(14) 0.0267(5) Uani 1 1 d . . . . .
C35 C 0.7689(2) 0.85482(6) 0.85375(18) 0.0359(6) Uani 1 1 d . . . . .
H35A H 0.836360 0.851279 0.905650 0.054 Uiso 1 1 calc GR . . . .
H35B H 0.780512 0.874715 0.825506 0.054 Uiso 1 1 calc GR . . . .
H35C H 0.761569 0.836742 0.814051 0.054 Uiso 1 1 calc GR . . . .
C36 C 0.6659(2) 0.88483(6) 0.93709(16) 0.0343(5) Uani 1 1 d . . . . .
H36A H 0.591638 0.886299 0.949611 0.051 Uiso 1 1 calc GR . . . .
H36B H 0.679066 0.904779 0.909766 0.051 Uiso 1 1 calc GR . . . .
H36C H 0.730404 0.881506 0.990933 0.051 Uiso 1 1 calc GR . . . .
C37 C 0.7035(2) 0.81378(6) 0.98469(15) 0.0341(5) Uani 1 1 d . . . . .
H37 H 0.773137 0.824753 1.016509 0.041 Uiso 1 1 calc R . . . .
C38 C 0.6759(3) 0.78394(6) 1.01436(16) 0.0385(6) Uani 1 1 d . . . . .
H38 H 0.726663 0.774953 1.066259 0.046 Uiso 1 1 calc R . . . .
C39 C 0.5763(3) 0.76801(6) 0.96845(17) 0.0378(6) Uani 1 1 d . . . . .
H39 H 0.559014 0.747756 0.988223 0.045 Uiso 1 1 calc R . . . .
C40 C 0.4984(2) 0.78127(6) 0.89174(16) 0.0318(5) Uani 1 1 d . . . . .
C41 C 0.5244(2) 0.81154(6) 0.86091(14) 0.0265(5) Uani 1 1 d . . . . .
C42 C 0.4430(2) 0.82395(6) 0.78345(16) 0.0291(5) Uani 1 1 d . . . . .
C44 C 0.4917(2) 0.85205(6) 0.66731(15) 0.0347(5) Uani 1 1 d . . . . .
H44B H 0.516163 0.872939 0.651339 0.052 Uiso 1 1 calc GR . . . .
H44A H 0.419654 0.845120 0.622894 0.052 Uiso 1 1 calc GR . . . .
H44C H 0.553847 0.836229 0.672247 0.052 Uiso 1 1 calc GR . . . .
C45 C 0.3807(2) 0.87981(6) 0.74846(17) 0.0359(6) Uani 1 1 d . . . . .
H45A H 0.307087 0.874381 0.703502 0.054 Uiso 1 1 calc GR . . . .
H45B H 0.408795 0.900683 0.735484 0.054 Uiso 1 1 calc GR . . . .
H45C H 0.367349 0.880874 0.804422 0.054 Uiso 1 1 calc GR . . . .
C46 C 0.3433(2) 0.80740(6) 0.73928(18) 0.0362(6) Uani 1 1 d . . . . .
H46 H 0.290279 0.816076 0.687847 0.043 Uiso 1 1 calc R . . . .
C47 C 0.3198(2) 0.77747(7) 0.7705(2) 0.0425(6) Uani 1 1 d . . . . .
H47 H 0.250695 0.766065 0.739687 0.051 Uiso 1 1 calc R . . . .
C48 C 0.3943(2) 0.76472(6) 0.84375(19) 0.0386(6) Uani 1 1 d . . . . .
H48 H 0.376866 0.744462 0.863419 0.046 Uiso 1 1 calc R . . . .
C49 C 0.9282(2) 0.46740(5) 0.73850(14) 0.0254(4) Uani 1 1 d . . . . .
C50 C 0.80741(19) 0.45739(5) 0.70465(14) 0.0233(4) Uani 1 1 d . . . . .
C51 C 0.7369(2) 0.46536(5) 0.61762(14) 0.0244(4) Uani 1 1 d . . . . .
C52 C 0.6240(2) 0.45302(6) 0.58848(15) 0.0276(5) Uani 1 1 d . . . . .
H52 H 0.577845 0.456973 0.530362 0.033 Uiso 1 1 calc R . . . .
C53 C 0.5742(2) 0.43491(6) 0.64075(16) 0.0316(5) Uani 1 1 d . . . . .
H53 H 0.495937 0.427236 0.617935 0.038 Uiso 1 1 calc R . . . .
C54 C 0.6388(2) 0.42839(6) 0.72445(16) 0.0308(5) Uani 1 1 d . . . . .
H54 H 0.604508 0.416719 0.760169 0.037 Uiso 1 1 calc R . . . .
C55 C 0.7565(2) 0.43896(5) 0.75804(15) 0.0269(5) Uani 1 1 d . . . . .
C56 C 0.8251(2) 0.43092(6) 0.84345(15) 0.0310(5) Uani 1 1 d . . . . .
H56 H 0.791036 0.419123 0.879144 0.037 Uiso 1 1 calc R . . . .
C57 C 0.9402(2) 0.44012(6) 0.87458(15) 0.0330(5) Uani 1 1 d . . . . .
H57 H 0.986391 0.434485 0.931574 0.040 Uiso 1 1 calc R . . . .
C58 C 0.9902(2) 0.45796(6) 0.82193(15) 0.0297(5) Uani 1 1 d . . . . .
H58 H 1.070522 0.463839 0.844772 0.036 Uiso 1 1 calc R . . . .
C62 C 1.0644(2) 0.46060(6) 0.63912(15) 0.0296(5) Uani 1 1 d . . . . .
H62A H 1.009654 0.443657 0.609768 0.044 Uiso 1 1 calc GR . . . .
H62B H 1.130202 0.451067 0.684549 0.044 Uiso 1 1 calc GR . . . .
H62C H 1.094068 0.471638 0.597394 0.044 Uiso 1 1 calc GR . . . .
C63 C 1.0874(2) 0.51338(6) 0.73812(16) 0.0326(5) Uani 1 1 d . . . . .
H63A H 1.117945 0.526155 0.699724 0.049 Uiso 1 1 calc GR . . . .
H63B H 1.152627 0.502750 0.781567 0.049 Uiso 1 1 calc GR . . . .
H63C H 1.046122 0.527466 0.766831 0.049 Uiso 1 1 calc GR . . . .
C64 C 0.6854(2) 0.51673(6) 0.51319(16) 0.0328(5) Uani 1 1 d . . . . .
H64A H 0.678059 0.529978 0.560685 0.049 Uiso 1 1 calc GR . . . .
H64B H 0.608794 0.507518 0.481422 0.049 Uiso 1 1 calc GR . . . .
H64C H 0.713096 0.530030 0.474209 0.049 Uiso 1 1 calc GR . . . .
C65 C 0.7973(2) 0.46649(6) 0.47293(15) 0.0313(5) Uani 1 1 d . . . . .
H65A H 0.821341 0.480630 0.433728 0.047 Uiso 1 1 calc GR . . . .
H65B H 0.723203 0.455926 0.441343 0.047 Uiso 1 1 calc GR . . . .
H65C H 0.857949 0.450214 0.496369 0.047 Uiso 1 1 calc GR . . . .
C66 C 0.7008(2) 0.63264(5) 0.85080(14) 0.0261(5) Uani 1 1 d . . . . .
C67 C 0.6326(2) 0.62445(5) 0.76402(14) 0.0258(5) Uani 1 1 d . . . . .
C68 C 0.5107(2) 0.63378(6) 0.72881(14) 0.0266(5) Uani 1 1 d . . . . .
C69 C 0.4508(2) 0.62443(6) 0.64505(15) 0.0313(5) Uani 1 1 d . . . . .
H69 H 0.369992 0.629794 0.621774 0.038 Uiso 1 1 calc R . . . .
C70 C 0.5032(2) 0.60737(6) 0.59245(15) 0.0347(5) Uani 1 1 d . . . . .
H70 H 0.458405 0.601811 0.535064 0.042 Uiso 1 1 calc R . . . .
C71 C 0.6194(2) 0.59884(6) 0.62471(16) 0.0341(5) Uani 1 1 d . . . . .
H71 H 0.655549 0.587785 0.589106 0.041 Uiso 1 1 calc R . . . .
C72 C 0.6855(2) 0.60648(5) 0.71098(15) 0.0291(5) Uani 1 1 d . . . . .
C73 C 0.8042(2) 0.59617(6) 0.74598(17) 0.0345(6) Uani 1 1 d . . . . .
H73 H 0.839839 0.584521 0.711064 0.041 Uiso 1 1 calc R . . . .
C74 C 0.8668(2) 0.60301(6) 0.82963(17) 0.0342(5) Uani 1 1 d . . . . .
H74 H 0.945411 0.595702 0.853233 0.041 Uiso 1 1 calc R . . . .
C75 C 0.8149(2) 0.62093(6) 0.88107(15) 0.0303(5) Uani 1 1 d . . . . .
H75 H 0.860123 0.625201 0.939226 0.036 Uiso 1 1 calc R . . . .
C79 C 0.6370(2) 0.63355(6) 0.99435(15) 0.0314(5) Uani 1 1 d . . . . .
H79A H 0.607448 0.647367 1.031328 0.047 Uiso 1 1 calc GR . . . .
H79B H 0.712263 0.624191 1.028430 0.047 Uiso 1 1 calc GR . . . .
H79C H 0.580377 0.616330 0.970487 0.047 Uiso 1 1 calc GR . . . .
C80 C 0.7462(2) 0.68426(6) 0.95467(16) 0.0339(5) Uani 1 1 d . . . . .
H80A H 0.753927 0.697493 0.907257 0.051 Uiso 1 1 calc GR . . . .
H80B H 0.823130 0.675470 0.987528 0.051 Uiso 1 1 calc GR . . . .
H80C H 0.716456 0.697458 0.992708 0.051 Uiso 1 1 calc GR . . . .
C81 C 0.3725(2) 0.62546(6) 0.82596(15) 0.0310(5) Uani 1 1 d . . . . .
H81A H 0.429755 0.609775 0.859455 0.046 Uiso 1 1 calc GR . . . .
H81B H 0.312339 0.614423 0.779566 0.046 Uiso 1 1 calc GR . . . .
H81C H 0.335482 0.636288 0.863783 0.046 Uiso 1 1 calc GR . . . .
C82 C 0.3463(2) 0.67840(6) 0.72720(15) 0.0305(5) Uani 1 1 d . . . . .
H82A H 0.313398 0.690817 0.764900 0.046 Uiso 1 1 calc GR . . . .
H82B H 0.282849 0.667363 0.683245 0.046 Uiso 1 1 calc GR . . . .
H82C H 0.387044 0.692900 0.699092 0.046 Uiso 1 1 calc GR . . . .
C83 C 0.8658(2) 0.79887(5) 0.70666(14) 0.0268(5) Uani 1 1 d . . . . .
C84 C 0.7427(2) 0.79053(5) 0.67095(14) 0.0258(5) Uani 1 1 d . . . . .
C85 C 0.6883(2) 0.77226(5) 0.72242(15) 0.0279(5) Uani 1 1 d . . . . .
C86 C 0.5689(2) 0.76288(6) 0.68647(17) 0.0317(5) Uani 1 1 d . . . . .
H86 H 0.532022 0.751179 0.720514 0.038 Uiso 1 1 calc R . . . .
C87 C 0.5071(2) 0.77058(6) 0.60348(16) 0.0327(5) Uani 1 1 d . . . . .
H87 H 0.428170 0.763622 0.579244 0.039 Uiso 1 1 calc R . . . .
C88 C 0.5601(2) 0.78886(6) 0.55343(16) 0.0308(5) Uani 1 1 d . . . . .
H88 H 0.515124 0.793810 0.495635 0.037 Uiso 1 1 calc R . . . .
C89 C 0.6751(2) 0.79999(5) 0.58475(14) 0.0266(5) Uani 1 1 d . . . . .
C93 C 1.0356(2) 0.84221(6) 0.71108(16) 0.0325(5) Uani 1 1 d . . . . .
H93A H 1.072754 0.853828 0.674615 0.049 Uiso 1 1 calc GR . . . .
H93B H 1.095403 0.830238 0.755497 0.049 Uiso 1 1 calc GR . . . .
H93C H 0.997032 0.857549 0.738651 0.049 Uiso 1 1 calc GR . . . .
C94 C 1.0001(2) 0.79122(6) 0.60565(16) 0.0312(5) Uani 1 1 d . . . . .
H94A H 0.941837 0.775280 0.574809 0.047 Uiso 1 1 calc GR . . . .
H94B H 1.064328 0.780421 0.649566 0.047 Uiso 1 1 calc GR . . . .
H94C H 1.031214 0.802294 0.564767 0.047 Uiso 1 1 calc GR . . . .
C95 C 0.7373(2) 0.80239(6) 0.44073(15) 0.0340(5) Uani 1 1 d . . . . .
H95A H 0.763615 0.816791 0.403230 0.051 Uiso 1 1 calc GR . . . .
H95B H 0.661990 0.792743 0.407818 0.051 Uiso 1 1 calc GR . . . .
H95C H 0.795693 0.785403 0.462558 0.051 Uiso 1 1 calc GR . . . .
C96 C 0.6338(2) 0.85330(6) 0.48665(16) 0.0349(5) Uani 1 1 d . . . . .
H96A H 0.629014 0.866055 0.535743 0.052 Uiso 1 1 calc GR . . . .
H96B H 0.555461 0.845424 0.453801 0.052 Uiso 1 1 calc GR . . . .
H96C H 0.664201 0.866692 0.449343 0.052 Uiso 1 1 calc GR . . . .
C97 C 0.7540(2) 0.76344(6) 0.80767(16) 0.0323(5) Uani 1 1 d . . . . .
H97 H 0.716919 0.752069 0.842172 0.039 Uiso 1 1 calc R . . . .
C98 C 0.8706(2) 0.77117(6) 0.84092(15) 0.0330(5) Uani 1 1 d . . . . .
H98 H 0.914755 0.764911 0.897887 0.040 Uiso 1 1 calc R . . . .
C99 C 0.9245(2) 0.78853(6) 0.78960(15) 0.0310(5) Uani 1 1 d . . . . .
H99 H 1.005645 0.793375 0.813390 0.037 Uiso 1 1 calc R . . . .
B59 B 0.7795(2) 0.48774(6) 0.55205(16) 0.0268(5) Uani 1 1 d . . . . .
B61 B 0.9966(2) 0.48633(6) 0.68189(16) 0.0260(5) Uani 1 1 d . . . . .
B76 B 0.4390(2) 0.65195(6) 0.78448(16) 0.0262(5) Uani 1 1 d . . . . .
B78 B 0.6550(2) 0.65487(6) 0.91559(16) 0.0264(5) Uani 1 1 d . . . . .
B90 B 0.7218(2) 0.82279(7) 0.52183(16) 0.0279(5) Uani 1 1 d . . . . .
B92 B 0.9384(2) 0.81728(6) 0.65198(17) 0.0271(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 N2 H2 102.6(19) . . ?
C1 N2 C3 112.87(19) . . ?
C1 N2 C4 112.50(18) . . ?
C3 N2 H2 106.5(19) . . ?
C3 N2 C4 111.29(19) . . ?
C4 N2 H2 111(2) . . ?
C10 N11 H2 99.4(15) . . ?
C10 N11 C12 112.92(19) . . ?
C10 N11 C13 112.28(19) . . ?
C12 N11 H2 104.6(14) . . ?
C12 N11 C13 112.2(2) . . ?
C13 N11 H2 114.7(15) . . ?
C17 N18 H18 100.8(19) . . ?
C17 N18 C19 112.86(19) . . ?
C17 N18 C20 112.77(18) . . ?
C19 N18 H18 110.5(19) . . ?
C19 N18 C20 111.63(19) . . ?
C20 N18 H18 108(2) . . ?
C26 N27 H18 97.9(14) . . ?
C26 N27 C28 112.91(18) . . ?
C26 N27 C29 111.55(18) . . ?
C28 N27 H18 109.5(14) . . ?
C28 N27 C29 112.1(2) . . ?
C29 N27 H18 112.1(14) . . ?
C33 N34 H34 100(2) . . ?
C33 N34 C35 111.95(19) . . ?
C33 N34 C36 113.20(18) . . ?
C35 N34 H34 111(2) . . ?
C35 N34 C36 112.0(2) . . ?
C36 N34 H34 107(2) . . ?
C42 N43 H34 98.6(17) . . ?
C42 N43 C44 112.66(18) . . ?
C42 N43 C45 112.91(19) . . ?
C44 N43 H34 108.8(18) . . ?
C45 N43 H34 111.8(17) . . ?
C45 N43 C44 111.44(19) . . ?
H60A N60 H60B 102(2) . . ?
B59 N60 H60A 108.0(18) . . ?
B59 N60 H60B 106.7(18) . . ?
B59 N60 B61 120.71(18) . . ?
B61 N60 H60A 106.0(18) . . ?
B61 N60 H60B 111.5(18) . . ?
H77A N77 H77B 102(2) . . ?
B76 N77 H77A 110.6(18) . . ?
B76 N77 H77B 108.1(19) . . ?
B76 N77 B78 120.99(18) . . ?
B78 N77 H77A 107.6(18) . . ?
B78 N77 H77B 106.0(19) . . ?
H91A N91 H91B 103(2) . . ?
B90 N91 H91A 108.5(18) . . ?
B90 N91 H91B 107.9(18) . . ?
B92 N91 H91A 110.1(18) . . ?
B92 N91 H91B 105.0(17) . . ?
B92 N91 B90 120.69(19) . . ?
C5 C1 N2 120.5(2) . . ?
C5 C1 C9 121.7(2) . . ?
C9 C1 N2 117.8(2) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5 120.0 . . ?
C1 C5 C6 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 120.0(2) . . ?
C7 C8 C16 120.7(2) . . ?
C16 C8 C9 119.3(2) . . ?
C8 C9 C1 117.1(2) . . ?
C8 C9 C10 118.0(2) . . ?
C10 C9 C1 124.9(2) . . ?
C9 C10 N11 118.4(2) . . ?
C14 C10 N11 120.7(2) . . ?
C14 C10 C9 120.9(2) . . ?
N11 C12 H12A 109.5 . . ?
N11 C12 H12B 109.5 . . ?
N11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N11 C13 H13A 109.5 . . ?
N11 C13 H13B 109.5 . . ?
N11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 119.7 . . ?
C10 C14 C15 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C8 C16 H16 119.5 . . ?
C15 C16 C8 120.9(2) . . ?
C15 C16 H16 119.5 . . ?
C21 C17 N18 120.5(2) . . ?
C21 C17 C25 121.6(2) . . ?
C25 C17 N18 117.9(2) . . ?
N18 C19 H19A 109.5 . . ?
N18 C19 H19B 109.5 . . ?
N18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N18 C20 H20A 109.5 . . ?
N18 C20 H20B 109.5 . . ?
N18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21 119.9 . . ?
C17 C21 C22 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.3(2) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 119.2(2) . . ?
C32 C24 C23 120.9(2) . . ?
C32 C24 C25 119.9(2) . . ?
C17 C25 C26 125.1(2) . . ?
C24 C25 C17 117.7(2) . . ?
C24 C25 C26 117.2(2) . . ?
C25 C26 N27 117.9(2) . . ?
C30 C26 N27 120.8(2) . . ?
C30 C26 C25 121.2(2) . . ?
N27 C28 H28A 109.5 . . ?
N27 C28 H28B 109.5 . . ?
N27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N27 C29 H29A 109.5 . . ?
N27 C29 H29B 109.5 . . ?
N27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30 119.6 . . ?
C26 C30 C31 120.7(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 120.0 . . ?
C24 C32 H32 119.6 . . ?
C31 C32 C24 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C37 C33 N34 120.4(2) . . ?
C37 C33 C41 121.9(2) . . ?
C41 C33 N34 117.7(2) . . ?
N34 C35 H35A 109.5 . . ?
N34 C35 H35B 109.5 . . ?
N34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N34 C36 H36A 109.5 . . ?
N34 C36 H36B 109.5 . . ?
N34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37 119.8 . . ?
C33 C37 C38 120.3(3) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.9(2) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C41 120.0(2) . . ?
C39 C40 C48 121.0(2) . . ?
C48 C40 C41 119.0(2) . . ?
C33 C41 C40 117.0(2) . . ?
C33 C41 C42 125.2(2) . . ?
C42 C41 C40 117.9(2) . . ?
C41 C42 N43 118.0(2) . . ?
C46 C42 N43 120.6(2) . . ?
C46 C42 C41 121.5(2) . . ?
N43 C44 H44B 109.5 . . ?
N43 C44 H44A 109.5 . . ?
N43 C44 H44C 109.5 . . ?
H44B C44 H44A 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
N43 C45 H45A 109.5 . . ?
N43 C45 H45B 109.5 . . ?
N43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46 120.1 . . ?
C42 C46 C47 119.8(3) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(3) . . ?
C48 C47 H47 119.5 . . ?
C40 C48 H48 119.5 . . ?
C47 C48 C40 120.9(2) . . ?
C47 C48 H48 119.5 . . ?
C50 C49 B61 123.56(19) . . ?
C58 C49 C50 117.1(2) . . ?
C58 C49 B61 119.1(2) . . ?
C49 C50 C51 121.0(2) . . ?
C55 C50 C49 119.5(2) . . ?
C55 C50 C51 119.5(2) . . ?
C50 C51 B59 125.0(2) . . ?
C52 C51 C50 117.1(2) . . ?
C52 C51 B59 117.8(2) . . ?
C51 C52 H52 118.3 . . ?
C51 C52 C53 123.3(2) . . ?
C53 C52 H52 118.3 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(2) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.3(2) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C50 119.8(2) . . ?
C54 C55 C56 120.3(2) . . ?
C56 C55 C50 119.9(2) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.1(2) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.9(2) . . ?
C58 C57 H57 120.1 . . ?
C49 C58 C57 123.4(2) . . ?
C49 C58 H58 118.3 . . ?
C57 C58 H58 118.3 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
B61 C62 H62A 109.5 . . ?
B61 C62 H62B 109.5 . . ?
B61 C62 H62C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
B61 C63 H63A 109.5 . . ?
B61 C63 H63B 109.5 . . ?
B61 C63 H63C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
B59 C64 H64A 109.5 . . ?
B59 C64 H64B 109.5 . . ?
B59 C64 H64C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
B59 C65 H65A 109.5 . . ?
B59 C65 H65B 109.5 . . ?
B59 C65 H65C 109.5 . . ?
C67 C66 B78 125.0(2) . . ?
C75 C66 C67 117.2(2) . . ?
C75 C66 B78 117.9(2) . . ?
C66 C67 C68 121.1(2) . . ?
C66 C67 C72 119.8(2) . . ?
C72 C67 C68 119.1(2) . . ?
C67 C68 B76 123.6(2) . . ?
C69 C68 C67 117.4(2) . . ?
C69 C68 B76 118.9(2) . . ?
C68 C69 H69 118.2 . . ?
C68 C69 C70 123.6(2) . . ?
C70 C69 H69 118.2 . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.6(2) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(2) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C67 120.1(2) . . ?
C71 C72 C73 120.3(2) . . ?
C73 C72 C67 119.6(2) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 C72 120.1(2) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.1(2) . . ?
C75 C74 H74 120.0 . . ?
C66 C75 C74 123.2(2) . . ?
C66 C75 H75 118.4 . . ?
C74 C75 H75 118.4 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
B78 C79 H79A 109.5 . . ?
B78 C79 H79B 109.5 . . ?
B78 C79 H79C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
B78 C80 H80A 109.5 . . ?
B78 C80 H80B 109.5 . . ?
B78 C80 H80C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
B76 C81 H81A 109.5 . . ?
B76 C81 H81B 109.5 . . ?
B76 C81 H81C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
B76 C82 H82A 109.5 . . ?
B76 C82 H82B 109.5 . . ?
B76 C82 H82C 109.5 . . ?
C84 C83 B92 123.3(2) . . ?
C99 C83 C84 117.2(2) . . ?
C99 C83 B92 119.4(2) . . ?
C85 C84 C83 119.2(2) . . ?
C85 C84 C89 119.9(2) . . ?
C89 C84 C83 120.9(2) . . ?
C86 C85 C84 119.4(2) . . ?
C97 C85 C84 120.0(2) . . ?
C97 C85 C86 120.6(2) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 C85 120.3(2) . . ?
C87 C86 H86 119.8 . . ?
C86 C87 H87 119.9 . . ?
C86 C87 C88 120.2(2) . . ?
C88 C87 H87 119.9 . . ?
C87 C88 H88 118.5 . . ?
C89 C88 C87 123.1(2) . . ?
C89 C88 H88 118.5 . . ?
C84 C89 B90 125.4(2) . . ?
C88 C89 C84 117.0(2) . . ?
C88 C89 B90 117.7(2) . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
B92 C93 H93A 109.5 . . ?
B92 C93 H93B 109.5 . . ?
B92 C93 H93C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
B92 C94 H94A 109.5 . . ?
B92 C94 H94B 109.5 . . ?
B92 C94 H94C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
B90 C95 H95A 109.5 . . ?
B90 C95 H95B 109.5 . . ?
B90 C95 H95C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
B90 C96 H96A 109.5 . . ?
B90 C96 H96B 109.5 . . ?
B90 C96 H96C 109.5 . . ?
C85 C97 H97 119.7 . . ?
C98 C97 C85 120.6(2) . . ?
C98 C97 H97 119.7 . . ?
C97 C98 H98 120.3 . . ?
C97 C98 C99 119.3(2) . . ?
C99 C98 H98 120.3 . . ?
C83 C99 C98 123.7(2) . . ?
C83 C99 H99 118.1 . . ?
C98 C99 H99 118.1 . . ?
N60 B59 C51 108.38(18) . . ?
N60 B59 C64 105.83(19) . . ?
N60 B59 C65 110.66(19) . . ?
C51 B59 C64 110.82(19) . . ?
C51 B59 C65 111.15(19) . . ?
C64 B59 C65 109.86(19) . . ?
N60 B61 C49 107.64(18) . . ?
N60 B61 C62 108.82(18) . . ?
N60 B61 C63 106.90(19) . . ?
C49 B61 C62 109.80(19) . . ?
C49 B61 C63 112.49(19) . . ?
C63 B61 C62 111.03(19) . . ?
N77 B76 C68 107.33(19) . . ?
N77 B76 C81 109.53(18) . . ?
N77 B76 C82 106.83(19) . . ?
C68 B76 C81 109.66(19) . . ?
C68 B76 C82 112.27(19) . . ?
C81 B76 C82 111.1(2) . . ?
N77 B78 C66 108.16(18) . . ?
N77 B78 C79 110.21(19) . . ?
N77 B78 C80 106.38(19) . . ?
C66 B78 C79 111.20(19) . . ?
C66 B78 C80 110.9(2) . . ?
C80 B78 C79 109.89(19) . . ?
N91 B90 C89 107.96(18) . . ?
N91 B90 C95 110.2(2) . . ?
N91 B90 C96 105.81(19) . . ?
C89 B90 C95 111.2(2) . . ?
C89 B90 C96 111.2(2) . . ?
C96 B90 C95 110.3(2) . . ?
N91 B92 C83 107.52(19) . . ?
N91 B92 C93 107.13(19) . . ?
N91 B92 C94 108.64(19) . . ?
C83 B92 C93 112.51(19) . . ?
C83 B92 C94 110.20(19) . . ?
C93 B92 C94 110.7(2) . . ?
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
N2 H2 1.13(4) . ?
N2 C1 1.469(3) . ?
N2 C3 1.490(3) . ?
N2 C4 1.492(3) . ?
N11 H2 1.49(4) . ?
N11 C10 1.456(3) . ?
N11 C12 1.479(3) . ?
N11 C13 1.484(3) . ?
N18 H18 1.10(4) . ?
N18 C17 1.469(3) . ?
N18 C19 1.481(3) . ?
N18 C20 1.490(3) . ?
N27 H18 1.50(4) . ?
N27 C26 1.465(3) . ?
N27 C28 1.477(3) . ?
N27 C29 1.481(3) . ?
N34 H34 1.20(4) . ?
N34 C33 1.466(3) . ?
N34 C35 1.480(3) . ?
N34 C36 1.484(3) . ?
N43 H34 1.40(4) . ?
N43 C42 1.465(3) . ?
N43 C44 1.488(3) . ?
N43 C45 1.481(3) . ?
N60 H60A 0.90(3) . ?
N60 H60B 0.91(3) . ?
N60 B59 1.604(3) . ?
N60 B61 1.608(3) . ?
N77 H77A 0.91(3) . ?
N77 H77B 0.87(3) . ?
N77 B76 1.600(3) . ?
N77 B78 1.610(3) . ?
N91 H91A 0.93(3) . ?
N91 H91B 0.90(3) . ?
N91 B90 1.617(3) . ?
N91 B92 1.603(3) . ?
C1 C5 1.368(3) . ?
C1 C9 1.430(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.411(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.363(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.413(3) . ?
C8 C9 1.429(3) . ?
C8 C16 1.416(3) . ?
C9 C10 1.429(3) . ?
C10 C14 1.369(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.408(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.363(4) . ?
C16 H16 0.9500 . ?
C17 C21 1.366(3) . ?
C17 C25 1.428(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.412(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.362(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.419(3) . ?
C24 C25 1.428(3) . ?
C24 C32 1.416(3) . ?
C25 C26 1.431(3) . ?
C26 C30 1.366(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.409(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.364(4) . ?
C32 H32 0.9500 . ?
C33 C37 1.367(3) . ?
C33 C41 1.427(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.412(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.366(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.417(4) . ?
C40 C41 1.429(3) . ?
C40 C48 1.426(4) . ?
C41 C42 1.428(3) . ?
C42 C46 1.371(3) . ?
C44 H44B 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.410(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.355(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.441(3) . ?
C49 C58 1.387(3) . ?
C49 B61 1.627(3) . ?
C50 C51 1.444(3) . ?
C50 C55 1.438(3) . ?
C51 C52 1.386(3) . ?
C51 B59 1.623(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.409(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.369(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.415(3) . ?
C55 C56 1.418(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.369(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.409(3) . ?
C58 H58 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 B61 1.633(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 B61 1.633(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 B59 1.638(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 B59 1.638(3) . ?
C66 C67 1.436(3) . ?
C66 C75 1.390(3) . ?
C66 B78 1.630(3) . ?
C67 C68 1.446(3) . ?
C67 C72 1.440(3) . ?
C68 C69 1.385(3) . ?
C68 B76 1.628(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.411(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.373(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.417(4) . ?
C72 C73 1.424(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.365(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.411(3) . ?
C75 H75 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 B78 1.635(3) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 B78 1.632(4) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 B76 1.632(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 B76 1.633(3) . ?
C83 C84 1.449(3) . ?
C83 C99 1.383(3) . ?
C83 B92 1.628(3) . ?
C84 C85 1.438(3) . ?
C84 C89 1.440(3) . ?
C85 C86 1.422(3) . ?
C85 C97 1.414(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.362(4) . ?
C87 H87 0.9500 . ?
C87 C88 1.410(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.392(3) . ?
C89 B90 1.627(3) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 B92 1.630(4) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 B92 1.632(3) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 B90 1.636(3) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96 B90 1.636(4) . ?
C97 H97 0.9500 . ?
C97 C98 1.371(4) . ?
C98 H98 0.9500 . ?
C98 C99 1.412(3) . ?
C99 H99 0.9500 . ?
