#------------------------------------------------------------------------------
#$Date: 2017-01-10 13:43:54 +0200 (Tue, 10 Jan 2017) $
#$Revision: 190337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/00/4060046.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_4060046
loop_
_publ_author_name
'Hong M. Sun'
'Qing Shao'
'Dong M. Hu'
'Wan F. Li'
'Qi Shen'
'Yong Zhang'
_publ_section_title
;
 Indenylnickel(II) N-Heterocyclic Carbene Complexes: Synthesis via
 Indene Elimination and Catalytic Activity for Ethylene Dimerization
;
_journal_name_full               Organometallics
_journal_page_first              331
_journal_page_last               334
_journal_paper_doi               10.1021/om049334d
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C18 H23 Br N2 Ni '
_chemical_formula_sum            'C18 H23 Br N2 Ni'
_chemical_formula_weight         406.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.458(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.250(2)
_cell_length_b                   10.887(2)
_cell_length_c                   14.630(2)
_cell_measurement_reflns_used    7384
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1772.5(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9944
_diffrn_measured_fraction_theta_max 0.9944
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            352
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.354
_exptl_absorpt_correction_T_max  0.432
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3122
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0004Fo² + 3.0000σ(Fo²) + 0.5000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                3122
_reflns_number_total             4053
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_depositor_comments
;
  The table below was errorneously included into _geom_contact list
  and was commented out.

#------------- Plane number 1 --------------- Atoms
#Defining Plane Distance esd C1 [
#1;0;0;0] 0.0000 0.0000 C2 [ 1;0;0;0]
#-0.0000 0.0000 C3 [ 1;0;0;0] 0.0000
#0.0000 Additional Atoms Distance esd Mean
#deviation from plane is 0.0000 angstrom
#Chi-squared: 0.000 -------------- Plane number 2
#--------------- Atoms Defining Plane Distance esd
#C4 [ 1;0;0;0] -0.0016 0.0027 C5
#[ 1;0;0;0] 0.0053 0.0028 C6 [
#1;0;0;0] -0.0028 0.0035 C7 [ 1;0;0;0]
#0.0040 0.0040 C8 [ 1;0;0;0] 0.0027
#0.0046 C9 [ 1;0;0;0] -0.0078 0.0038
#Additional Atoms Distance esd Mean deviation
#from plane is 0.0040 angstrom Chi-squared:
#4.752 -------------- Plane number 3 ---------------
#Atoms Defining Plane Distance esd C1
#[ 1;0;0;0] 0.0028 0.0016 C3 [
#1;0;0;0] -0.0027 0.0015 C4 [ 1;0;0;0]
#0.0043 0.0024 C5 [ 1;0;0;0] -0.0046
#0.0026 Additional Atoms Distance esd Mean
#deviation from plane is 0.0036 angstrom
#Chi-squared: 3.139 Dihedral angles between least-squares
#planes -------------------------------------------- plane plane angle esd
#1 2 9.520 0.119 1 3
#12.326 0.172 2 3 2.904 0.208

  Saulius Gra\<zulis
  2009-11-23
;
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'p 21/n'
_cod_original_formula_sum        'C18 H23 Br N2 Ni '
_cod_database_code               4060046
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Br(1) Br 0.56245(4) 0.05987(4) 0.36383(3) 0.03563(13) Uani 1.00 1 d .
Ni(1) Ni 0.46911(4) 0.24981(4) 0.35962(3) 0.01880(12) Uani 1.00 1 d .
N(1) N 0.6228(3) 0.3767(3) 0.2467(2) 0.0230(8) Uani 1.00 1 d .
N(2) N 0.4769(3) 0.2858(3) 0.1622(2) 0.0239(8) Uani 1.00 1 d .
C(1) C 0.3879(4) 0.2301(4) 0.4798(3) 0.0300(11) Uani 1.00 1 d .
C(2) C 0.4336(4) 0.3489(4) 0.4717(3) 0.0269(10) Uani 1.00 1 d .
C(3) C 0.3735(3) 0.3997(4) 0.3879(3) 0.0271(10) Uani 1.00 1 d .
C(4) C 0.2718(3) 0.3227(4) 0.3546(3) 0.0267(10) Uani 1.00 1 d .
C(5) C 0.2811(4) 0.2160(4) 0.4113(3) 0.0291(11) Uani 1.00 1 d .
C(6) C 0.1790(4) 0.3327(5) 0.2800(3) 0.0388(12) Uani 1.00 1 d .
C(7) C 0.0979(4) 0.2381(5) 0.2630(4) 0.049(2) Uani 1.00 1 d .
C(8) C 0.1077(4) 0.1332(6) 0.3185(4) 0.055(2) Uani 1.00 1 d .
C(9) C 0.1987(4) 0.1198(5) 0.3921(4) 0.045(1) Uani 1.00 1 d .
C(10) C 0.5243(3) 0.3073(3) 0.2516(2) 0.0208(9) Uani 1.00 1 d .
C(11) C 0.6389(4) 0.3960(4) 0.1560(3) 0.0307(11) Uani 1.00 1 d .
C(12) C 0.5471(4) 0.3401(4) 0.1031(3) 0.0318(11) Uani 1.00 1 d .
C(13) C 0.7084(3) 0.4135(4) 0.3286(3) 0.0238(9) Uani 1.00 1 d .
C(14) C 0.7256(4) 0.5519(4) 0.3335(3) 0.0351(12) Uani 1.00 1 d .
C(15) C 0.8257(3) 0.3452(4) 0.3284(3) 0.0325(11) Uani 1.00 1 d .
C(16) C 0.3752(4) 0.2031(4) 0.1325(3) 0.0278(10) Uani 1.00 1 d .
C(17) C 0.2800(4) 0.2674(4) 0.0652(3) 0.0353(12) Uani 1.00 1 d .
C(18) C 0.4207(4) 0.0859(4) 0.0937(3) 0.0346(11) Uani 1.00 1 d .
H(1) H 0.4131 0.1746 0.5289 0.038 Uiso 1.00 1 c R
H(2) H 0.4912 0.3893 0.5155 0.033 Uiso 1.00 1 c R
H(3) H 0.3857 0.4805 0.3666 0.033 Uiso 1.00 1 c R
H(4) H 0.1718 0.4038 0.2420 0.046 Uiso 1.00 1 c R
H(5) H 0.0345 0.2440 0.2125 0.059 Uiso 1.00 1 c R
H(6) H 0.0498 0.0696 0.3055 0.068 Uiso 1.00 1 c R
H(7) H 0.2051 0.0472 0.4285 0.057 Uiso 1.00 1 c R
H(8) H 0.7021 0.4409 0.1351 0.038 Uiso 1.00 1 c R
H(9) H 0.5332 0.3374 0.0375 0.038 Uiso 1.00 1 c R
H(10) H 0.6757 0.3888 0.3820 0.028 Uiso 1.00 1 c R
H(11) H 0.7900 0.5743 0.3015 0.042 Uiso 1.00 1 c R
H(12) H 0.7437 0.5766 0.3963 0.042 Uiso 1.00 1 c R
H(13) H 0.6540 0.5913 0.3057 0.042 Uiso 1.00 1 c R
H(14) H 0.8233 0.2700 0.3610 0.038 Uiso 1.00 1 c R
H(15) H 0.8903 0.3940 0.3576 0.038 Uiso 1.00 1 c R
H(16) H 0.8369 0.3288 0.2665 0.038 Uiso 1.00 1 c R
H(17) H 0.3403 0.1820 0.1857 0.033 Uiso 1.00 1 c R
H(18) H 0.2243 0.3067 0.0984 0.041 Uiso 1.00 1 c R
H(19) H 0.2391 0.2088 0.0239 0.042 Uiso 1.00 1 c R
H(20) H 0.3169 0.3270 0.0311 0.041 Uiso 1.00 1 c R
H(21) H 0.4210 0.0950 0.0291 0.041 Uiso 1.00 1 c R
H(22) H 0.3694 0.0197 0.1043 0.042 Uiso 1.00 1 c R
H(23) H 0.5000 0.0694 0.1234 0.041 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Br Br -0.290 2.459
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.339 1.112
;
International Tables for Crystallography
(1992, 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
C(1) Ni(1) Br(1) 97.9(1)
C(1) Ni(1) C(10) 165.5(2)
C(1) Ni(1) C(2) 39.4(2)
C(1) Ni(1) C(3) 66.7(2)
C(2) Ni(1) Br(1) 126.1(1)
C(2) Ni(1) C(10) 128.4(2)
C(2) Ni(1) C(3) 40.8(2)
C(3) Ni(1) Br(1) 164.6(1)
C(3) Ni(1) C(10) 98.8(2)
C(10) Ni(1) Br(1) 96.6(1)
C(10) N(1) C(13) 123.3(3)
C(10) N(1) C(11) 111.1(3)
C(11) N(1) C(13) 125.2(3)
C(10) N(2) C(16) 124.6(3)
C(10) N(2) C(12) 110.4(3)
C(12) N(2) C(16) 124.6(3)
C(2) C(1) Ni(1) 68.1(2)
C(2) C(1) C(5) 108.3(3)
C(5) C(1) Ni(1) 81.5(3)
C(3) C(2) Ni(1) 68.9(2)
C(3) C(2) C(1) 107.3(3)
C(4) C(3) Ni(1) 83.2(2)
C(4) C(3) C(2) 108.6(3)
C(5) C(4) C(3) 106.9(3)
C(5) C(4) C(6) 120.0(4)
C(6) C(4) C(3) 133.0(4)
C(9) C(5) C(1) 132.2(4)
C(9) C(5) C(4) 120.3(4)
C(7) C(6) C(4) 118.9(4)
C(8) C(7) C(6) 120.9(4)
C(9) C(8) C(7) 121.8(5)
C(12) C(11) N(1) 106.7(4)
C(14) C(13) N(1) 111.8(3)
C(14) C(13) C(15) 112.4(3)
C(15) C(13) N(1) 109.2(3)
C(17) C(16) N(2) 110.7(3)
C(17) C(16) C(18) 113.0(3)
C(18) C(16) N(2) 109.6(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Br(1) Ni(1) 2.3160(6)
Ni(1) C(1) 2.107(4)
Ni(1) C(2) 2.051(4)
Ni(1) C(3) 2.031(4)
Ni(1) C(10) 1.888(4)
N(1) C(10) 1.352(5)
N(1) C(11) 1.381(5)
N(1) C(13) 1.478(4)
N(2) C(10) 1.359(4)
N(2) C(12) 1.386(5)
N(2) C(16) 1.471(5)
C(1) C(2) 1.404(6)
C(1) C(5) 1.456(5)
C(2) C(3) 1.421(5)
C(3) C(4) 1.444(5)
C(4) C(5) 1.422(6)
C(4) C(6) 1.399(5)
C(5) C(9) 1.400(6)
C(6) C(7) 1.375(7)
C(7) C(8) 1.396(8)
C(8) C(9) 1.381(7)
C(11) C(12) 1.342(5)
C(13) C(14) 1.519(6)
C(13) C(15) 1.515(5)
C(16) C(17) 1.516(6)
C(16) C(18) 1.516(6)
C(1) H(1) 0.9500
C(2) H(2) 0.9500
C(3) H(3) 0.9500
C(6) H(4) 0.9500
C(7) H(5) 0.9500
C(8) H(6) 0.9500
C(9) H(7) 0.9501
C(11) H(8) 0.9500
C(12) H(9) 0.9501
C(13) H(10) 0.9500
C(14) H(11) 0.9500
C(14) H(12) 0.9500
C(14) H(13) 0.9500
C(15) H(14) 0.9500
C(15) H(15) 0.9500
C(15) H(16) 0.9500
C(16) H(17) 0.9499
C(17) H(18) 0.9500
C(17) H(19) 0.9500
C(17) H(20) 0.9501
C(18) H(21) 0.9500
C(18) H(22) 0.9500
C(18) H(23) 0.9500
H(23) C(18) 0.9500
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Br(1) C(1) 3.338(4) ? . .
Br(1) C(10) 3.151(4) ? . .
Ni(1) N(1) 2.910(3) ? . .
Ni(1) N(2) 2.929(3) ? . .
Ni(1) C(4) 2.349(4) ? . .
Ni(1) C(5) 2.377(4) ? . .
Ni(1) C(6) 3.421(4) ? . .
Ni(1) C(9) 3.452(5) ? . .
Ni(1) C(13) 3.315(4) ? . .
Ni(1) C(16) 3.374(4) ? . .
N(1) N(2) 2.146(4) ? . .
N(1) C(12) 2.184(5) ? . .
N(1) C(14) 2.481(5) ? . .
N(1) C(15) 2.440(5) ? . .
N(1) C(16) 3.571(5) ? . .
N(2) C(11) 2.195(5) ? . .
N(2) C(13) 3.575(4) ? . .
N(2) C(17) 2.457(5) ? . .
N(2) C(18) 2.440(5) ? . .
C(1) C(3) 2.276(6) ? . .
C(1) C(4) 2.319(5) ? . .
C(1) C(9) 2.611(6) ? . .
C(2) C(4) 2.327(5) ? . .
C(2) C(5) 2.318(5) ? . .
C(2) C(10) 3.547(5) ? . .
C(3) C(5) 2.303(6) ? . .
C(3) C(6) 2.607(5) ? . .
C(3) C(10) 2.977(6) ? . .
C(4) C(7) 2.388(6) ? . .
C(4) C(8) 2.768(7) ? . .
C(4) C(9) 2.448(6) ? . .
C(4) C(10) 3.410(6) ? . .
C(5) C(6) 2.444(6) ? . .
C(5) C(7) 2.774(6) ? . .
C(5) C(8) 2.384(6) ? . .
C(6) C(8) 2.410(8) ? . .
C(6) C(9) 2.829(7) ? . .
C(6) C(16) 3.594(6) ? . .
C(6) C(17) 3.567(7) ? . .
C(6) C(18) 3.589(7) ? . 55502
C(7) C(9) 2.426(7) ? . .
C(7) C(15) 3.537(6) ? . 45501
C(10) C(11) 2.254(6) ? . .
C(10) C(12) 2.253(5) ? . .
C(10) C(13) 2.492(5) ? . .
C(10) C(14) 3.586(5) ? . .
C(10) C(15) 3.436(5) ? . .
C(10) C(16) 2.506(5) ? . .
C(10) C(18) 3.423(5) ? . .
C(11) C(13) 2.538(5) ? . .
C(11) C(14) 3.135(6) ? . .
C(11) C(15) 3.086(5) ? . .
C(12) C(16) 2.529(6) ? . .
C(12) C(17) 3.078(6) ? . .
C(12) C(18) 3.106(6) ? . .
C(14) C(15) 2.522(6) ? . .
C(15) C(7) 3.537(6) ? . 65501
C(17) C(18) 2.528(6) ? . .
C(18) C(6) 3.589(7) ? . 54502
Br(1) H(1) 3.3779 ? . .
Br(1) H(1) 2.9877 ? . 65603
Br(1) H(4) 3.3212 ? . 54502
Br(1) H(8) 2.9468 ? . 64502
Br(1) H(11) 3.1326 ? . 64502
Br(1) H(16) 3.4469 ? . 64502
Br(1) H(17) 3.5902 ? . .
Br(1) H(23) 3.4863 ? . .
Ni(1) H(1) 2.7680 ? . .
Ni(1) H(2) 2.7212 ? . .
Ni(1) H(3) 2.6885 ? . .
Ni(1) H(10) 2.7526 ? . .
Ni(1) H(17) 2.8345 ? . .
N(1) H(3) 3.5847 ? . .
N(1) H(6) 2.8865 ? . 55502
N(1) H(8) 2.0924 ? . .
N(1) H(9) 3.1073 ? . .
N(1) H(10) 1.9868 ? . .
N(1) H(11) 2.8922 ? . .
N(1) H(11) 3.5360 ? . 64502
N(1) H(12) 3.2406 ? . .
N(1) H(13) 2.4973 ? . .
N(1) H(14) 2.8504 ? . .
N(1) H(15) 3.2077 ? . .
N(1) H(16) 2.4394 ? . .
N(2) H(6) 3.1474 ? . 55502
N(2) H(8) 3.1179 ? . .
N(2) H(9) 2.0933 ? . .
N(2) H(11) 3.4715 ? . 64502
N(2) H(17) 1.9783 ? . .
N(2) H(18) 2.8674 ? . .
N(2) H(19) 3.2188 ? . .
N(2) H(20) 2.4703 ? . .
N(2) H(21) 2.8522 ? . .
N(2) H(22) 3.2050 ? . .
N(2) H(23) 2.4457 ? . .
C(1) H(2) 2.1095 ? . .
C(1) H(3) 3.1881 ? . .
C(1) H(5) 3.5701 ? . 55504
C(1) H(7) 2.8815 ? . .
C(1) H(12) 3.2716 ? . 66603
C(2) H(1) 2.1014 ? . .
C(2) H(2) 2.9709 ? . 66603
C(2) H(3) 2.1119 ? . .
C(2) H(3) 3.4292 ? . 66603
C(2) H(10) 3.2218 ? . .
C(2) H(12) 3.0823 ? . 66603
C(2) H(13) 3.5987 ? . 66603
C(2) H(19) 3.4667 ? . 55504
C(3) H(1) 3.1925 ? . .
C(3) H(2) 2.1274 ? . .
C(3) H(2) 2.9926 ? . 66603
C(3) H(4) 2.8778 ? . .
C(3) H(6) 3.5903 ? . 55502
C(3) H(10) 3.4162 ? . .
C(3) H(22) 3.0463 ? . 55502
C(4) H(1) 3.2315 ? . .
C(4) H(2) 3.2334 ? . .
C(4) H(3) 2.1354 ? . .
C(4) H(4) 2.0521 ? . .
C(4) H(5) 3.2478 ? . .
C(4) H(7) 3.3125 ? . .
C(4) H(17) 3.0993 ? . .
C(4) H(22) 2.7866 ? . 55502
C(5) H(1) 2.1494 ? . .
C(5) H(2) 3.2269 ? . .
C(5) H(3) 3.2143 ? . .
C(5) H(4) 3.3057 ? . .
C(5) H(6) 3.2434 ? . .
C(5) H(7) 2.0584 ? . .
C(5) H(17) 3.4812 ? . .
C(6) H(3) 2.9563 ? . .
C(6) H(5) 2.0196 ? . .
C(6) H(6) 3.2579 ? . .
C(6) H(17) 2.9365 ? . .
C(6) H(18) 2.7914 ? . .
C(6) H(22) 2.7531 ? . 55502
C(7) H(3) 3.4054 ? . 54502
C(7) H(4) 2.0296 ? . .
C(7) H(6) 2.0351 ? . .
C(7) H(7) 3.2835 ? . .
C(7) H(13) 3.2797 ? . 54502
C(7) H(15) 3.3461 ? . 45501
C(7) H(16) 3.1049 ? . 45501
C(7) H(17) 3.1620 ? . .
C(7) H(18) 3.0633 ? . .
C(8) H(3) 3.1875 ? . 54502
C(8) H(4) 3.2697 ? . .
C(8) H(5) 2.0389 ? . .
C(8) H(7) 2.0381 ? . .
C(8) H(9) 3.4447 ? . 45504
C(8) H(13) 3.2558 ? . 54502
C(8) H(17) 3.5212 ? . .
C(9) H(1) 2.9596 ? . .
C(9) H(4) 3.5133 ? . 54502
C(9) H(5) 3.2734 ? . .
C(9) H(6) 2.0211 ? . .
C(9) H(9) 3.0613 ? . 45504
C(9) H(18) 3.5147 ? . 54502
C(9) H(20) 3.3925 ? . 54502
C(10) H(3) 3.0967 ? . .
C(10) H(6) 3.0568 ? . 55502
C(10) H(8) 3.1664 ? . .
C(10) H(9) 3.1655 ? . .
C(10) H(10) 2.5248 ? . .
C(10) H(11) 3.4474 ? . 64502
C(10) H(13) 3.4601 ? . .
C(10) H(14) 3.5299 ? . .
C(10) H(16) 3.4993 ? . .
C(10) H(17) 2.5474 ? . .
C(10) H(23) 3.1862 ? . .
C(11) H(6) 2.9576 ? . 55502
C(11) H(7) 3.5701 ? . 55404
C(11) H(9) 2.0545 ? . .
C(11) H(10) 3.2724 ? . .
C(11) H(11) 3.1817 ? . .
C(11) H(13) 3.0382 ? . .
C(11) H(16) 2.6553 ? . .
C(12) H(6) 3.1064 ? . 55502
C(12) H(7) 3.5391 ? . 55404
C(12) H(8) 2.0545 ? . .
C(12) H(11) 3.5956 ? . 64502
C(12) H(17) 3.2658 ? . .
C(12) H(20) 2.6527 ? . .
C(12) H(21) 3.1386 ? . .
C(12) H(23) 3.0168 ? . .
C(13) H(8) 2.8380 ? . .
C(13) H(11) 2.0422 ? . .
C(13) H(12) 2.0432 ? . .
C(13) H(13) 2.0423 ? . .
C(13) H(14) 2.0395 ? . .
C(13) H(15) 2.0398 ? . .
C(13) H(16) 2.0384 ? . .
C(13) H(19) 3.1253 ? . 55504
C(13) H(21) 3.5036 ? . 55504
C(14) H(2) 3.5811 ? . 66603
C(14) H(5) 3.5796 ? . 55502
C(14) H(6) 3.4529 ? . 55502
C(14) H(8) 3.1196 ? . .
C(14) H(10) 2.0222 ? . .
C(14) H(14) 3.2648 ? . .
C(14) H(15) 2.5136 ? . .
C(14) H(16) 2.9644 ? . .
C(14) H(16) 3.3796 ? . 65502
C(14) H(23) 3.0647 ? . 65502
C(15) H(5) 3.2831 ? . 65501
C(15) H(8) 3.1407 ? . .
C(15) H(10) 2.0188 ? . .
C(15) H(11) 2.5470 ? . .
C(15) H(12) 2.9075 ? . .
C(15) H(13) 3.2905 ? . .
C(15) H(13) 3.4171 ? . 64502
C(15) H(19) 3.2092 ? . 55504
C(15) H(20) 3.5228 ? . 55504
C(15) H(21) 3.0451 ? . 55504
C(15) H(23) 3.1460 ? . 65502
C(16) H(9) 2.8207 ? . .
C(16) H(18) 2.0390 ? . .
C(16) H(19) 2.0390 ? . .
C(16) H(20) 2.0409 ? . .
C(16) H(21) 2.0411 ? . .
C(16) H(22) 2.0380 ? . .
C(16) H(23) 2.0397 ? . .
C(17) H(4) 3.3619 ? . .
C(17) H(7) 3.0508 ? . 55502
C(17) H(9) 3.0329 ? . .
C(17) H(10) 3.2443 ? . 45404
C(17) H(14) 3.1245 ? . 45404
C(17) H(17) 2.0202 ? . .
C(17) H(21) 2.5623 ? . .
C(17) H(22) 2.9062 ? . .
C(17) H(23) 3.2978 ? . .
C(18) H(4) 3.3952 ? . 54502
C(18) H(9) 3.1748 ? . .
C(18) H(11) 3.3901 ? . 64502
C(18) H(15) 2.9910 ? . 64502
C(18) H(15) 3.4279 ? . 45404
C(18) H(17) 2.0209 ? . .
C(18) H(18) 3.2733 ? . .
C(18) H(19) 2.5283 ? . .
C(18) H(20) 2.9626 ? . .
C(18) H(21) 3.3499 ? . 65503
H(1) Br(1) 2.9877 ? . 65603
H(2) C(2) 2.9709 ? . 66603
H(2) C(3) 2.9926 ? . 66603
H(2) C(14) 3.5811 ? . 66603
H(3) C(2) 3.4292 ? . 66603
H(3) C(7) 3.4054 ? . 55502
H(3) C(8) 3.1875 ? . 55502
H(4) Br(1) 3.3212 ? . 55502
H(4) C(9) 3.5133 ? . 55502
H(4) C(18) 3.3952 ? . 55502
H(5) C(1) 3.5701 ? . 45404
H(5) C(14) 3.5796 ? . 54502
H(5) C(15) 3.2831 ? . 45501
H(6) N(1) 2.8865 ? . 54502
H(6) N(2) 3.1474 ? . 54502
H(6) C(3) 3.5903 ? . 54502
H(6) C(10) 3.0568 ? . 54502
H(6) C(11) 2.9576 ? . 54502
H(6) C(12) 3.1064 ? . 54502
H(6) C(14) 3.4529 ? . 54502
H(7) C(11) 3.5701 ? . 45504
H(7) C(12) 3.5391 ? . 45504
H(7) C(17) 3.0508 ? . 54502
H(8) Br(1) 2.9468 ? . 65502
H(9) C(8) 3.4447 ? . 55404
H(9) C(9) 3.0613 ? . 55404
H(10) C(17) 3.2443 ? . 55504
H(11) Br(1) 3.1326 ? . 65502
H(11) N(1) 3.5360 ? . 65502
H(11) N(2) 3.4715 ? . 65502
H(11) C(10) 3.4474 ? . 65502
H(11) C(12) 3.5956 ? . 65502
H(11) C(18) 3.3901 ? . 65502
H(12) C(1) 3.2716 ? . 66603
H(12) C(2) 3.0823 ? . 66603
H(13) C(2) 3.5987 ? . 66603
H(13) C(7) 3.2797 ? . 55502
H(13) C(8) 3.2558 ? . 55502
H(13) C(15) 3.4171 ? . 65502
H(14) C(17) 3.1245 ? . 55504
H(15) C(7) 3.3461 ? . 65501
H(15) C(18) 2.9910 ? . 65502
H(15) C(18) 3.4279 ? . 55504
H(16) Br(1) 3.4469 ? . 65502
H(16) C(7) 3.1049 ? . 65501
H(16) C(14) 3.3796 ? . 64502
H(18) C(9) 3.5147 ? . 55502
H(19) C(2) 3.4667 ? . 45404
H(19) C(13) 3.1253 ? . 45404
H(19) C(15) 3.2092 ? . 45404
H(20) C(9) 3.3925 ? . 55502
H(20) C(15) 3.5228 ? . 45404
H(21) C(13) 3.5036 ? . 45404
H(21) C(15) 3.0451 ? . 45404
H(21) C(18) 3.3499 ? . 65503
H(22) C(3) 3.0463 ? . 54502
H(22) C(4) 2.7866 ? . 54502
H(22) C(6) 2.7531 ? . 54502
H(23) Br(1) 3.4863 ? . .
H(23) N(2) 2.4457 ? . .
H(23) C(10) 3.1862 ? . .
H(23) C(12) 3.0168 ? . .
H(23) C(14) 3.0647 ? . 64502
H(23) C(15) 3.1460 ? . 64502
H(23) C(16) 2.0397 ? . .
H(23) C(17) 3.2978 ? . .
