# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C16H12BrN

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C16 H12 Br N'
_chemical_formula_moiety         'C16 H12 Br N'
_chemical_formula_weight         298.18
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   4.08853(17)
_cell_length_b                   11.1945(6)
_cell_length_c                   27.8189(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1273.25(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9648
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      27.46
_cell_measurement_temperature    198
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600.00
_exptl_absorpt_coefficient_mu    3.217
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_T_max  0.773

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      198
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            10532
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using reflections with F² > 3.0 sigma(F²).
    The weighted     R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 3.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2885
_reflns_number_gt                2126
_reflns_threshold_expression     F²>3.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0705
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2126
_refine_ls_number_parameters     177
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[1.8470σ(Fo²)]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.657
_refine_ls_extinction_method     
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_extinction_coef       19(12)
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1135 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.010(14)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Br(1) Br -0.00946(8) 0.63130(3) 0.148250(10) 0.04885(13) Uani 1.0 4 d . . .
N(1) N 0.4504(7) 0.5467(3) 0.35326(9) 0.0411(8) Uani 1.0 4 d . . .
C(1) C 0.5999(8) 0.8400(4) 0.39260(13) 0.0516(13) Uani 1.0 4 d . . .
C(2) C 0.4920(9) 0.7432(3) 0.39209(10) 0.0380(9) Uani 1.0 4 d . . .
C(3) C 0.3547(7) 0.6215(3) 0.39411(11) 0.0360(10) Uani 1.0 4 d . . .
C(4) C 0.4828(8) 0.5514(3) 0.43679(10) 0.0378(9) Uani 1.0 4 d . . .
C(5) C 0.4811(9) 0.5827(3) 0.48434(11) 0.0456(10) Uani 1.0 4 d . . .
C(6) C 0.6214(8) 0.5054(4) 0.51746(13) 0.0513(12) Uani 1.0 4 d . . .
C(7) C 0.7637(8) 0.4000(4) 0.50250(13) 0.0530(14) Uani 1.0 4 d . . .
C(8) C 0.7668(7) 0.3684(4) 0.45409(12) 0.0459(11) Uani 1.0 4 d . . .
C(9) C 0.6243(7) 0.4461(4) 0.42121(13) 0.0400(11) Uani 1.0 4 d . . .
C(10) C 0.6026(8) 0.4339(4) 0.36760(12) 0.0422(11) Uani 1.0 4 d . . .
C(11) C 0.3408(7) 0.5664(3) 0.30714(12) 0.0359(10) Uani 1.0 4 d . . .
C(12) C 0.4196(7) 0.4850(3) 0.27007(12) 0.0398(11) Uani 1.0 4 d . . .
C(13) C 0.3181(7) 0.5047(3) 0.22354(12) 0.0409(11) Uani 1.0 4 d . . .
C(14) C 0.1370(7) 0.6053(4) 0.21269(12) 0.0395(11) Uani 1.0 4 d . . .
C(15) C 0.0562(8) 0.6865(4) 0.24772(12) 0.0415(11) Uani 1.0 4 d . . .
C(16) C 0.1589(8) 0.6679(3) 0.29464(12) 0.0406(11) Uani 1.0 4 d . . .
H(1) H 0.6873 0.9167 0.3927 0.0620 Uiso 1.0 4 calc R . .
H(2) H 0.1157 0.6261 0.3959 0.0431 Uiso 1.0 4 calc R . .
H(3) H 0.3830 0.6534 0.4944 0.0545 Uiso 1.0 4 calc R . .
H(4) H 0.6209 0.5245 0.5500 0.0616 Uiso 1.0 4 calc R . .
H(5) H 0.8618 0.3504 0.5251 0.0635 Uiso 1.0 4 calc R . .
H(6) H 0.8598 0.2968 0.4441 0.0549 Uiso 1.0 4 calc R . .
H(7) H 0.4647 0.3674 0.3582 0.0506 Uiso 1.0 4 calc R . .
H(8) H 0.8157 0.4257 0.3526 0.0503 Uiso 1.0 4 calc R . .
H(9) H 0.5411 0.4174 0.2778 0.0477 Uiso 1.0 4 calc R . .
H(10) H 0.3724 0.4512 0.1993 0.0491 Uiso 1.0 4 calc R . .
H(11) H -0.0691 0.7529 0.2398 0.0500 Uiso 1.0 4 calc R . .
H(12) H 0.1046 0.7225 0.3185 0.0489 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br(1) C(14) 1.912(4) yes . .
N(1) C(3) 1.465(4) yes . .
N(1) C(10) 1.463(5) yes . .
N(1) C(11) 1.377(5) yes . .
C(1) C(2) 1.170(5) yes . .
C(2) C(3) 1.474(5) yes . .
C(3) C(4) 1.517(5) yes . .
C(4) C(5) 1.369(5) yes . .
C(4) C(9) 1.382(5) yes . .
C(5) C(6) 1.388(5) yes . .
C(6) C(7) 1.380(6) yes . .
C(7) C(8) 1.392(5) yes . .
C(8) C(9) 1.390(5) yes . .
C(9) C(10) 1.500(5) yes . .
C(11) C(12) 1.413(5) yes . .
C(11) C(16) 1.402(5) yes . .
C(12) C(13) 1.377(5) yes . .
C(13) C(14) 1.382(5) yes . .
C(14) C(15) 1.373(5) yes . .
C(15) C(16) 1.387(5) yes . .
C(1) H(1) 0.930 no . .
C(3) H(2) 0.980 no . .
C(5) H(3) 0.930 no . .
C(6) H(4) 0.930 no . .
C(7) H(5) 0.930 no . .
C(8) H(6) 0.930 no . .
C(10) H(7) 0.970 no . .
C(10) H(8) 0.970 no . .
C(12) H(9) 0.930 no . .
C(13) H(10) 0.930 no . .
C(15) H(11) 0.930 no . .
C(16) H(12) 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C(3) N(1) C(10) 113.3(3) yes . . .
C(3) N(1) C(11) 123.0(3) yes . . .
C(10) N(1) C(11) 122.0(3) yes . . .
C(1) C(2) C(3) 177.1(4) yes . . .
N(1) C(3) C(2) 113.4(3) yes . . .
N(1) C(3) C(4) 102.7(3) yes . . .
C(2) C(3) C(4) 112.1(3) yes . . .
C(3) C(4) C(5) 128.5(3) yes . . .
C(3) C(4) C(9) 109.9(3) yes . . .
C(5) C(4) C(9) 121.6(3) yes . . .
C(4) C(5) C(6) 118.6(4) yes . . .
C(5) C(6) C(7) 120.5(4) yes . . .
C(6) C(7) C(8) 120.8(4) yes . . .
C(7) C(8) C(9) 118.3(4) yes . . .
C(4) C(9) C(8) 120.2(4) yes . . .
C(4) C(9) C(10) 111.4(3) yes . . .
C(8) C(9) C(10) 128.5(4) yes . . .
N(1) C(10) C(9) 102.6(3) yes . . .
N(1) C(11) C(12) 120.2(3) yes . . .
N(1) C(11) C(16) 122.2(3) yes . . .
C(12) C(11) C(16) 117.5(3) yes . . .
C(11) C(12) C(13) 121.0(3) yes . . .
C(12) C(13) C(14) 119.8(3) yes . . .
Br(1) C(14) C(13) 119.8(3) yes . . .
Br(1) C(14) C(15) 119.3(3) yes . . .
C(13) C(14) C(15) 120.9(3) yes . . .
C(14) C(15) C(16) 119.8(4) yes . . .
C(11) C(16) C(15) 121.0(4) yes . . .
C(2) C(1) H(1) 179.267 no . . .
N(1) C(3) H(2) 109.592 no . . .
C(2) C(3) H(2) 109.470 no . . .
C(4) C(3) H(2) 109.393 no . . .
C(4) C(5) H(3) 120.822 no . . .
C(6) C(5) H(3) 120.512 no . . .
C(5) C(6) H(4) 120.121 no . . .
C(7) C(6) H(4) 119.404 no . . .
C(6) C(7) H(5) 119.218 no . . .
C(8) C(7) H(5) 119.923 no . . .
C(7) C(8) H(6) 120.818 no . . .
C(9) C(8) H(6) 120.901 no . . .
N(1) C(10) H(7) 109.996 no . . .
N(1) C(10) H(8) 110.315 no . . .
C(9) C(10) H(7) 111.870 no . . .
C(9) C(10) H(8) 112.452 no . . .
H(7) C(10) H(8) 109.458 no . . .
C(11) C(12) H(9) 118.565 no . . .
C(13) C(12) H(9) 120.470 no . . .
C(12) C(13) H(10) 120.553 no . . .
C(14) C(13) H(10) 119.634 no . . .
C(14) C(15) H(11) 119.583 no . . .
C(16) C(15) H(11) 120.658 no . . .
C(11) C(16) H(12) 118.817 no . . .
C(15) C(16) H(12) 120.148 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C(3) N(1) C(10) C(9) -4.7(3) no . . . .
C(10) N(1) C(3) C(2) 125.5(3) no . . . .
C(10) N(1) C(3) C(4) 4.3(3) no . . . .
C(3) N(1) C(11) C(12) -174.5(3) no . . . .
C(3) N(1) C(11) C(16) 7.6(5) no . . . .
C(11) N(1) C(3) C(2) -69.0(4) no . . . .
C(11) N(1) C(3) C(4) 169.8(3) no . . . .
C(10) N(1) C(11) C(12) -10.3(4) no . . . .
C(10) N(1) C(11) C(16) 171.9(3) no . . . .
C(11) N(1) C(10) C(9) -170.3(3) no . . . .
N(1) C(3) C(4) C(5) 175.4(3) no . . . .
N(1) C(3) C(4) C(9) -2.0(3) no . . . .
C(2) C(3) C(4) C(5) 53.4(4) no . . . .
C(2) C(3) C(4) C(9) -124.1(3) no . . . .
C(3) C(4) C(5) C(6) -178.1(3) no . . . .
C(3) C(4) C(9) C(8) 178.3(3) no . . . .
C(3) C(4) C(9) C(10) -0.8(4) no . . . .
C(5) C(4) C(9) C(8) 0.6(5) no . . . .
C(5) C(4) C(9) C(10) -178.4(3) no . . . .
C(9) C(4) C(5) C(6) -0.9(5) no . . . .
C(4) C(5) C(6) C(7) 0.9(5) no . . . .
C(5) C(6) C(7) C(8) -0.6(5) no . . . .
C(6) C(7) C(8) C(9) 0.3(5) no . . . .
C(7) C(8) C(9) C(4) -0.3(5) no . . . .
C(7) C(8) C(9) C(10) 178.6(3) no . . . .
C(4) C(9) C(10) N(1) 3.2(4) no . . . .
C(8) C(9) C(10) N(1) -175.7(3) no . . . .
N(1) C(11) C(12) C(13) -178.6(3) no . . . .
N(1) C(11) C(16) C(15) 178.9(3) no . . . .
C(12) C(11) C(16) C(15) 1.0(5) no . . . .
C(16) C(11) C(12) C(13) -0.6(5) no . . . .
C(11) C(12) C(13) C(14) 0.1(5) no . . . .
C(12) C(13) C(14) Br(1) -179.1(3) no . . . .
C(12) C(13) C(14) C(15) 0.0(5) no . . . .
Br(1) C(14) C(15) C(16) 179.5(2) no . . . .
C(13) C(14) C(15) C(16) 0.4(5) no . . . .
C(14) C(15) C(16) C(11) -0.9(5) no . . . .

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
N(1) C(1) 3.514(5) no . .
C(1) C(4) 3.490(5) no . .
C(2) C(5) 3.133(5) no . .
C(2) C(9) 3.465(5) no . .
C(2) C(10) 3.557(5) no . .
C(2) C(11) 3.144(5) no . .
C(2) C(16) 3.149(5) no . .
C(3) C(16) 2.927(5) no . .
C(4) C(7) 2.744(5) no . .
C(5) C(8) 2.798(5) no . .
C(6) C(9) 2.759(6) no . .
C(10) C(12) 2.872(5) no . .
C(11) C(14) 2.791(5) no . .
C(12) C(15) 2.771(5) no . .
C(13) C(16) 2.770(5) no . .
N(1) C(16) 3.590(4) no . 1_655
C(11) C(16) 3.550(5) no . 1_655
C(12) C(15) 3.499(5) no . 1_655
C(13) C(14) 3.545(4) no . 1_655
C(14) C(13) 3.545(4) no . 1_455
C(15) C(12) 3.499(5) no . 1_455
C(16) N(1) 3.590(4) no . 1_455
C(16) C(11) 3.550(5) no . 1_455
Br(1) H(10) 2.9183 no . .
Br(1) H(11) 2.8979 no . .
N(1) H(9) 2.5776 no . .
N(1) H(12) 2.6082 no . .
C(1) H(2) 3.1080 no . .
C(1) H(12) 3.1740 no . .
C(2) H(3) 3.0523 no . .
C(2) H(12) 2.5977 no . .
C(3) H(1) 3.5730 no . .
C(3) H(3) 2.8161 no . .
C(3) H(7) 3.0485 no . .
C(3) H(8) 3.1129 no . .
C(3) H(12) 2.5967 no . .
C(4) H(4) 3.2137 no . .
C(4) H(6) 3.2460 no . .
C(4) H(7) 3.0045 no . .
C(4) H(8) 3.0516 no . .
C(5) H(2) 2.9195 no . .
C(5) H(5) 3.2361 no . .
C(6) H(6) 3.2512 no . .
C(7) H(3) 3.2429 no . .
C(8) H(4) 3.2446 no . .
C(8) H(7) 2.9400 no . .
C(8) H(8) 2.9009 no . .
C(9) H(2) 2.9802 no . .
C(9) H(3) 3.2414 no . .
C(9) H(5) 3.2319 no . .
C(10) H(2) 3.0349 no . .
C(10) H(6) 2.8264 no . .
C(10) H(9) 2.5187 no . .
C(11) H(2) 2.7183 no . .
C(11) H(7) 2.6896 no . .
C(11) H(8) 2.8022 no . .
C(11) H(10) 3.2693 no . .
C(11) H(11) 3.2682 no . .
C(12) H(7) 2.7887 no . .
C(12) H(8) 2.8880 no . .
C(12) H(12) 3.2471 no . .
C(13) H(11) 3.2302 no . .
C(14) H(9) 3.2294 no . .
C(14) H(12) 3.2264 no . .
C(15) H(10) 3.2291 no . .
C(16) H(2) 2.8604 no . .
C(16) H(9) 3.2439 no . .
H(2) H(3) 2.9673 no . .
H(2) H(7) 3.3945 no . .
H(2) H(12) 2.4074 no . .
H(3) H(4) 2.3272 no . .
H(4) H(5) 2.2905 no . .
H(5) H(6) 2.3330 no . .
H(6) H(7) 2.9905 no . .
H(6) H(8) 2.9298 no . .
H(7) H(9) 2.3275 no . .
H(8) H(9) 2.3683 no . .
H(9) H(10) 2.3213 no . .
H(11) H(12) 2.3281 no . .
Br(1) H(1) 2.9670 no . 3_645
Br(1) H(4) 3.2742 no . 4_564
Br(1) H(6) 3.2257 no . 3_655
Br(1) H(7) 3.2377 no . 3_555
Br(1) H(7) 3.4611 no . 3_655
Br(1) H(8) 3.3893 no . 3_655
Br(1) H(10) 3.5309 no . 1_455
N(1) H(2) 3.0972 no . 1_655
N(1) H(8) 2.9278 no . 1_455
N(1) H(12) 3.4580 no . 1_655
C(1) H(2) 3.1915 no . 1_655
C(1) H(3) 3.3495 no . 2_566
C(1) H(4) 2.9475 no . 2_466
C(1) H(4) 3.0640 no . 2_566
C(1) H(10) 2.8445 no . 3_655
C(1) H(12) 3.1987 no . 1_655
C(2) H(2) 2.8689 no . 1_655
C(2) H(4) 3.4148 no . 2_466
C(2) H(10) 3.4907 no . 3_655
C(2) H(12) 3.2425 no . 1_655
C(3) H(2) 3.1119 no . 1_655
C(3) H(8) 3.3159 no . 1_455
C(4) H(2) 2.9480 no . 1_655
C(5) H(3) 3.4317 no . 2_566
C(6) H(1) 3.1879 no . 2_466
C(6) H(1) 3.5165 no . 2_566
C(6) H(3) 3.5842 no . 1_655
C(6) H(5) 3.5641 no . 1_455
C(7) H(5) 3.3393 no . 2_456
C(7) H(6) 3.1290 no . 2_456
C(8) H(5) 3.0134 no . 2_456
C(8) H(5) 3.5006 no . 2_556
C(9) H(2) 2.9313 no . 1_655
C(10) H(2) 3.1061 no . 1_655
C(10) H(8) 3.2453 no . 1_455
C(11) H(8) 2.9483 no . 1_455
C(11) H(12) 3.5927 no . 1_655
C(12) H(8) 3.4372 no . 1_455
C(12) H(11) 2.9799 no . 3_545
C(13) H(1) 3.3794 no . 3_645
C(13) H(11) 3.1653 no . 3_545
C(14) H(10) 3.5903 no . 1_455
C(15) H(9) 3.1465 no . 3_655
C(16) H(8) 3.4533 no . 1_455
H(1) Br(1) 2.9670 no . 3_655
H(1) C(6) 3.5165 no . 2_466
H(1) C(6) 3.1878 no . 2_566
H(1) C(13) 3.3794 no . 3_655
H(1) H(3) 3.3344 no . 2_566
H(1) H(4) 2.8883 no . 2_466
H(1) H(4) 2.4739 no . 2_566
H(1) H(10) 2.5973 no . 3_655
H(1) H(12) 3.4477 no . 1_655
H(2) N(1) 3.0972 no . 1_455
H(2) C(1) 3.1915 no . 1_455
H(2) C(2) 2.8689 no . 1_455
H(2) C(3) 3.1119 no . 1_455
H(2) C(4) 2.9480 no . 1_455
H(2) C(9) 2.9313 no . 1_455
H(2) C(10) 3.1061 no . 1_455
H(2) H(8) 2.8259 no . 1_455
H(3) C(1) 3.3495 no . 2_466
H(3) C(5) 3.4317 no . 2_466
H(3) C(6) 3.5842 no . 1_455
H(3) H(1) 3.3344 no . 2_466
H(3) H(3) 2.9927 no . 2_466
H(3) H(3) 2.9927 no . 2_566
H(4) Br(1) 3.2742 no . 4_565
H(4) C(1) 3.0640 no . 2_466
H(4) C(1) 2.9475 no . 2_566
H(4) C(2) 3.4148 no . 2_566
H(4) H(1) 2.4739 no . 2_466
H(4) H(1) 2.8883 no . 2_566
H(5) C(6) 3.5641 no . 1_655
H(5) C(7) 3.3393 no . 2_556
H(5) C(8) 3.5006 no . 2_456
H(5) C(8) 3.0134 no . 2_556
H(5) H(5) 3.3449 no . 2_456
H(5) H(5) 3.3449 no . 2_556
H(5) H(6) 2.7682 no . 2_456
H(5) H(6) 2.7564 no . 2_556
H(6) Br(1) 3.2257 no . 3_645
H(6) C(7) 3.1290 no . 2_556
H(6) H(5) 2.7564 no . 2_456
H(6) H(5) 2.7682 no . 2_556
H(6) H(7) 3.5284 no . 1_655
H(7) Br(1) 3.2377 no . 3_545
H(7) Br(1) 3.4611 no . 3_645
H(7) H(6) 3.5284 no . 1_455
H(7) H(8) 2.7368 no . 1_455
H(7) H(11) 3.4187 no . 3_545
H(8) Br(1) 3.3893 no . 3_645
H(8) N(1) 2.9278 no . 1_655
H(8) C(3) 3.3159 no . 1_655
H(8) C(10) 3.2453 no . 1_655
H(8) C(11) 2.9483 no . 1_655
H(8) C(12) 3.4372 no . 1_655
H(8) C(16) 3.4533 no . 1_655
H(8) H(2) 2.8259 no . 1_655
H(8) H(7) 2.7368 no . 1_655
H(8) H(11) 3.3801 no . 3_645
H(9) C(15) 3.1465 no . 3_645
H(9) H(11) 2.7117 no . 3_545
H(9) H(11) 2.8795 no . 3_645
H(10) Br(1) 3.5309 no . 1_655
H(10) C(1) 2.8445 no . 3_645
H(10) C(2) 3.4907 no . 3_645
H(10) C(14) 3.5903 no . 1_655
H(10) H(1) 2.5973 no . 3_645
H(10) H(11) 3.0558 no . 3_545
H(10) H(12) 3.2559 no . 3_545
H(10) H(12) 3.3718 no . 3_645
H(11) C(12) 2.9799 no . 3_555
H(11) C(13) 3.1653 no . 3_555
H(11) H(7) 3.4187 no . 3_555
H(11) H(8) 3.3801 no . 3_655
H(11) H(9) 2.7117 no . 3_555
H(11) H(9) 2.8795 no . 3_655
H(11) H(10) 3.0558 no . 3_555
H(12) N(1) 3.4580 no . 1_455
H(12) C(1) 3.1987 no . 1_455
H(12) C(2) 3.2425 no . 1_455
H(12) C(11) 3.5927 no . 1_455
H(12) H(1) 3.4477 no . 1_455
H(12) H(10) 3.2559 no . 3_555
H(12) H(10) 3.3718 no . 3_655

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 989441'
