#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:52:46 +0200 (vie 05 de jun de 2020) $
#$Revision: 252804 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/40/7704087.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_7704087
loop_
_publ_author_name
'Zhang, Yi'
'Fadaei Tirani, Farzaneh'
'Pattison, Philip'
'Schenk-Joß, Kurt'
'Xiao, Zewen'
'Nazeeruddin, Mohammad Khaja'
'Gao, Peng'
_publ_section_title
;
 Zero-dimensional hybrid iodobismuthate derivatives: from structure study
 to photovoltaic application.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5815
_journal_page_last               5822
_journal_paper_doi               10.1039/d0dt00015a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'Bi I6, 6(C H6 N), 3(Cl)'
_chemical_formula_sum            'C6 H36 Bi Cl3 I6 N6'
_chemical_formula_weight         1269.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           67
_space_group_name_Hall           '-C 2a 2'
_space_group_name_H-M_alt        'C m m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-12-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-01 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.94284(14)
_cell_length_b                   18.83413(12)
_cell_length_c                   9.13917(6)
_cell_measurement_reflns_used    10292
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      32.1830
_cell_measurement_theta_min      2.0800
_cell_volume                     3260.60(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_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_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 360.00   1.00    6.99   0.00   0.00   0.00    --   360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0291114000
_diffrn_orient_matrix_UB_12      -0.0187337000
_diffrn_orient_matrix_UB_13      0.0250642000
_diffrn_orient_matrix_UB_21      0.0043463000
_diffrn_orient_matrix_UB_22      -0.0244030000
_diffrn_orient_matrix_UB_23      -0.0560252000
_diffrn_orient_matrix_UB_31      0.0218116000
_diffrn_orient_matrix_UB_32      -0.0201852000
_diffrn_orient_matrix_UB_33      0.0446260000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6935
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7614
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.589
_diffrn_reflns_theta_max         25.683
_diffrn_reflns_theta_min         2.098
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    10.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018).
 Empirical absorption correction using spherical harmonics
 as implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.585
_exptl_crystal_description       plate
_exptl_crystal_F_000             2264
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.044
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.000174(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1751
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0292P)²+30.8967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1751
_reflns_number_total             1751
_reflns_threshold_expression     'I > 2σ(I)'
_iucr_refine_instructions_details
;
TITL shelx A b m 2 R = 0.03 New:Cmma
    bi_mono_cl.res
    created by SHELXL-2018/3 at 18:58:12 on 11-Dec-2018
CELL 0.6935 18.942835 18.834133 9.139174 90 90 90
ZERR 4 0.000138 0.00012 0.000062 0 0 0
LATT 7
SYMM -X,0.5-Y,+Z
SYMM +X,-Y,-Z
SYMM -X,0.5+Y,-Z
SFAC C H Bi Cl I N
DISP Bi -3.4385 10.2164 41148.6496
DISP C 0.0032 0.0015 10.9913
DISP Cl 0.1432 0.1527 635.8497
DISP H -0 0 0.623
DISP I -0.4515 1.7554 7284.0264
DISP N 0.0061 0.0031 18.6139
UNIT 24 144 4 12 24 24
EQIV $1 +X,+Y,1+Z
EQIV $2 0.5-X,1-Y,1+Z
EQIV $3 1-X,1-Y,1-Z
EQIV $4 1-X,-0.5+Y,1-Z
EQIV $5 0.5-X,+Y,1-Z
EQIV $6 +X,1-Y,2-Z
EQIV $7 1-X,-0.5+Y,2-Z
DFIX 0.89 0.01 N2 H2b N2 H2a
DFIX 0.98 0.01 C2 H2c C2 H2d
DANG 1.453 0.01 H2a H2b
DANG 1.6 0.01 H2c H2d
DANG 2.031 0.01 N2 H2d
DANG 2.031 0.01 N2 H2c
DANG 1.981 0.01 C2 H2b
DANG 1.981 0.01 C2 H2a

L.S. 20
PLAN  -10
TEMP -173.15
HTAB N1 Cl1
HTAB N1 Cl2_$1
HTAB N1 I1
HTAB N1 I3
HTAB C1 I3_$5
HTAB C1 I2
HTAB C1 Cl2_$2
HTAB N2 I1_$6
HTAB N2 I2_$7
HTAB N2 I2_$6
HTAB N2 Cl2_$3
HTAB C2 I1
HTAB C2 I3_$4
BOND $H
CONF
fmap 2
acta
SHEL 999 0.8
REM <olex2.extras>
REM <HklSrc "%.\\Bi_Mono_Cl.hkl">
REM </olex2.extras>

WGHT    0.029200   30.896700
EXTI    0.000174
FVAR       0.83436
BI1   3    0.500000    0.750000    0.717084    10.25000    0.01453    0.01419 =
         0.01515    0.00000    0.00000    0.00000
I1    5    0.500000    0.588089    0.695706    10.50000    0.02163    0.01805 =
         0.02366    0.00150    0.00000    0.00000
I2    5    0.391548    0.750000    0.973691    10.50000    0.01709    0.02035 =
         0.01832    0.00000    0.00283    0.00000
I3    5    0.374567    0.750000    0.506979    10.50000    0.02076    0.01968 =
         0.01771    0.00000   -0.00463    0.00000
CL1   4    0.250000    0.500000    0.500000    10.25000    0.04560    0.02325 =
         0.01674    0.00000    0.00000    0.00000
CL2   4    0.365080    0.500000    0.000000    10.50000    0.01957    0.01831 =
         0.01870    0.00326    0.00000    0.00000
N1    6    0.311250    0.601227    0.740975    11.00000    0.02242    0.02451 =
         0.02648    0.00098   -0.00238   -0.00235
AFIX 137
H1A   2    0.303556    0.567655    0.671163    11.00000   -1.20000
H1B   2    0.332199    0.580812    0.820089    11.00000   -1.20000
H1C   2    0.339914    0.635689    0.704360    11.00000   -1.20000
AFIX   0
C1    1    0.242982    0.633022    0.785454    11.00000    0.02431    0.03398 =
         0.03007   -0.00009   -0.00035    0.00105
AFIX 137
H1D   2    0.218640    0.651580    0.698909    11.00000   -1.50000
H1E   2    0.251576    0.671808    0.854679    11.00000   -1.50000
H1F   2    0.213586    0.596703    0.832187    11.00000   -1.50000
AFIX   0

N2    6    0.500000    0.405943    0.898803    10.50000    0.02079    0.01999 =
         0.02015   -0.00014    0.00000    0.00000
H2A   2    0.500000    0.368255    0.957800    10.50000   -1.20000
H2B   2    0.536956    0.432998    0.917699    11.00000   -1.20000
C2    1    0.500000    0.382277    0.743231    10.50000    0.05280    0.03604 =
         0.02768   -0.01507    0.00000    0.00000
H2C   2    0.500000    0.424720    0.680346    10.50000   -1.50000
H2D   2    0.543111    0.355080    0.724429    11.00000   -1.50000
HKLF 4




REM  shelx A b m 2 R = 0.03 New:Cmma
REM wR2 = 0.0589, GooF = S = 1.117, Restrained GooF = 1.114 for all data
REM R1 = 0.0217 for 1751 Fo > 4sig(Fo) and 0.0217 for all 1751 data
REM 74 parameters refined using 10 restraints

END  
     
WGHT      0.0292     30.8834 

REM Highest difference peak  1.044,  deepest hole -1.387,  1-sigma level  0.170
Q1    1   0.5000  0.8801  0.7719  10.50000  0.05    1.04
Q2    1   0.4009  0.7500  1.0469  10.50000  0.05    0.77
Q3    1   0.5000  0.7500  1.1889  10.25000  0.05    0.75
Q4    1   0.5153  0.7500  0.6548  10.50000  0.05    0.73
Q5    1   0.5097  0.7500  0.7784  10.50000  0.05    0.73
Q6    1   0.5000  0.7989  0.7062  10.50000  0.05    0.61
Q7    1   0.5000  0.5704  0.8124  10.50000  0.05    0.58
Q8    1   0.2614  0.7500  0.6375  10.50000  0.05    0.57
Q9    1   0.5000  0.7500  1.1128  10.25000  0.05    0.54
Q10   1   0.5000  0.5247  0.5135  10.50000  0.05    0.53

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0217 for 1751 Fo > 4sig(Fo) and 0.0217 for all 11517 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.04, deepest hole -1.39
  REM Mean Shift 0, Max Shift 0.000.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0217
  REM R1_gt = 0.0217
  REM wR_ref = 0.0589
  REM GOOF = 1.117
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 11517
  REM Reflections_gt = 1751
  REM Parameters = n/a
  REM Hole = -1.39
  REM Peak = 1.04
  REM Flack = n/a

  
;
_cod_data_source_file            d0dt00015a2.cif
_cod_data_source_block           Compound_1_100K
_cod_depositor_comments
'Adding full bibliography for 7704084--7704087.cif.'
_cod_original_sg_symbol_Hall     '-C 2b 2'
_cod_original_sg_symbol_H-M      'C m m e'
_cod_database_code               7704087
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C6 H36 Bi Cl3 I6 N6'
_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 98.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.69
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2. Restrained distances
 N2-H2B = N2-H2A
 0.89 with sigma of 0.01
 C2-H2C = C2-H2D
 0.98 with sigma of 0.01
 H2A-H2B
 1.453 with sigma of 0.01
 H2C-H2D
 1.6 with sigma of 0.01
 N2-H2D
 2.031 with sigma of 0.01
 N2-H2C
 2.031 with sigma of 0.01
 C2-H2B
 1.981 with sigma of 0.01
 C2-H2A
 1.981 with sigma of 0.01
3.a Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C1(H1D,H1E,H1F)
;
_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 1.500
_oxdiff_exptl_absorpt_empirical_full_min 0.647
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z'
'-x, y+1/2, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z'
'x, -y-1/2, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -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
Bi1 Bi 0.500000 0.750000 0.71708(3) 0.01463(11) Uani 1 4 d S T P . .
I1 I 0.500000 0.58809(2) 0.69571(5) 0.02111(12) Uani 1 2 d S T P . .
I2 I 0.39155(2) 0.750000 0.97369(4) 0.01859(12) Uani 1 2 d S T P . .
I3 I 0.37457(2) 0.750000 0.50698(4) 0.01939(12) Uani 1 2 d S T P . .
Cl1 Cl 0.250000 0.500000 0.500000 0.0285(5) Uani 1 4 d S T P . .
Cl2 Cl 0.36508(8) 0.500000 0.000000 0.0189(3) Uani 1 2 d S T P . .
N1 N 0.3112(2) 0.6012(2) 0.7410(4) 0.0245(8) Uani 1 1 d . . . . .
H1A H 0.303556 0.567655 0.671163 0.029 Uiso 1 1 calc GR . . . .
H1B H 0.332199 0.580812 0.820089 0.029 Uiso 1 1 calc GR . . . .
H1C H 0.339914 0.635689 0.704360 0.029 Uiso 1 1 calc GR . . . .
C1 C 0.2430(3) 0.6330(3) 0.7855(6) 0.0295(11) Uani 1 1 d . . . . .
H1D H 0.218640 0.651580 0.698909 0.044 Uiso 1 1 calc GR . . . .
H1E H 0.251576 0.671808 0.854679 0.044 Uiso 1 1 calc GR . . . .
H1F H 0.213586 0.596703 0.832187 0.044 Uiso 1 1 calc GR . . . .
N2 N 0.500000 0.4059(3) 0.8988(6) 0.0203(11) Uani 1 2 d DS T P . .
H2A H 0.500000 0.3683(9) 0.9578(15) 0.024 Uiso 1 2 d DRS T P . .
H2B H 0.5370(13) 0.4330(14) 0.9177(17) 0.024 Uiso 1 1 d DR . . . .
C2 C 0.500000 0.3823(5) 0.7432(8) 0.0388(19) Uani 1 2 d DS T P . .
H2C H 0.500000 0.4247(11) 0.6803(15) 0.058 Uiso 1 2 d DRS T P . .
H2D H 0.5431(14) 0.3551(16) 0.7244(18) 0.058 Uiso 1 1 d DR . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.01453(17) 0.01419(17) 0.01515(17) 0.000 0.000 0.000
I1 0.0216(2) 0.0181(2) 0.0237(2) 0.00150(15) 0.000 0.000
I2 0.0171(2) 0.0203(2) 0.0183(2) 0.000 0.00283(14) 0.000
I3 0.0208(2) 0.0197(2) 0.0177(2) 0.000 -0.00463(15) 0.000
Cl1 0.0456(14) 0.0233(10) 0.0167(10) 0.000 0.000 0.000
Cl2 0.0196(7) 0.0183(6) 0.0187(7) 0.0033(5) 0.000 0.000
N1 0.022(2) 0.025(2) 0.026(2) 0.0010(16) -0.0024(16) -0.0024(17)
C1 0.024(3) 0.034(3) 0.030(3) 0.000(2) -0.0004(19) 0.001(2)
N2 0.021(3) 0.020(3) 0.020(3) 0.000(2) 0.000 0.000
C2 0.053(5) 0.036(5) 0.028(4) -0.015(3) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0015 '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'
Bi Bi -3.4385 10.2164 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1432 0.1527 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4515 1.7554 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0031 '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
I1 Bi1 I1 172.668(19) . 2_665 ?
I1 Bi1 I2 92.757(7) . 2_665 ?
I1 Bi1 I2 92.757(7) 2_665 2_665 ?
I1 Bi1 I2 92.757(7) 2_665 . ?
I1 Bi1 I2 92.757(7) . . ?
I2 Bi1 I2 82.437(16) . 2_665 ?
I3 Bi1 I1 87.697(6) . 2_665 ?
I3 Bi1 I1 87.697(6) 2_665 2_665 ?
I3 Bi1 I1 87.697(6) . . ?
I3 Bi1 I1 87.697(6) 2_665 . ?
I3 Bi1 I2 170.162(14) 2_665 . ?
I3 Bi1 I2 170.162(14) . 2_665 ?
I3 Bi1 I2 87.725(11) 2_665 2_665 ?
I3 Bi1 I2 87.724(11) . . ?
I3 Bi1 I3 102.113(18) 2_665 . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
N1 C1 H1F 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
H2A N2 H2B 110.0(15) . 11_655 ?
H2A N2 H2B 110.0(15) . . ?
H2B N2 H2B 105(4) . 11_655 ?
C2 N2 H2A 109.8(12) . . ?
C2 N2 H2B 111.1(12) . . ?
C2 N2 H2B 111.1(12) . 11_655 ?
N2 C2 H2C 108.3(12) . . ?
N2 C2 H2D 108.9(12) . 11_655 ?
N2 C2 H2D 108.9(12) . . ?
H2C C2 H2D 108.8(15) . . ?
H2C C2 H2D 108.8(14) . 11_655 ?
H2D C2 H2D 113(4) . 11_655 ?
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
Bi1 I1 3.0557(4) . ?
Bi1 I1 3.0557(4) 2_665 ?
Bi1 I2 3.1178(4) 2_665 ?
Bi1 I2 3.1177(4) . ?
Bi1 I3 3.0550(4) . ?
Bi1 I3 3.0549(4) 2_665 ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C1 1.482(7) . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 H1F 0.9800 . ?
N2 H2A 0.891(10) . ?
N2 H2B 0.883(9) . ?
N2 H2B 0.883(9) 11_655 ?
N2 C2 1.490(9) . ?
C2 H2C 0.985(10) . ?
C2 H2D 0.979(10) . ?
C2 H2D 0.979(10) 11_655 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Cl1 0.91 2.26 3.135(4) 161.7 . yes
N1 H1B Cl2 0.91 2.33 3.206(4) 162.8 1_556 yes
N1 H1C I1 0.91 3.16 3.608(4) 112.3 . yes
N1 H1C I3 0.91 2.88 3.723(4) 153.9 . yes
C1 H1D I3 0.98 3.18 4.118(5) 161.4 8_546 yes
C1 H1E I2 0.98 3.22 3.967(6) 134.1 . yes
C1 H1F Cl2 0.98 2.81 3.783(6) 172.7 6_556 yes
N2 H2A I1 0.891(10) 3.272(17) 3.708(5) 112.7(15) 3_567 yes
N2 H2A I2 0.891(10) 3.094(11) 3.769(5) 134.1(5) 4_647 yes
N2 H2A I2 0.891(10) 3.094(11) 3.769(5) 134.1(5) 3_567 yes
N2 H2B Cl2 0.883(9) 2.367(10) 3.244(4) 172.5(15) 9_666 yes
C2 H2C I1 0.985(10) 3.08(2) 3.901(9) 141.7(15) . yes
C2 H2D I3 0.979(10) 3.290(11) 4.133(6) 145.4(18) 4_646 yes
