# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_v263_6b
_database_code_depnum_ccdc_archive 'CCDC 1978202'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Medviediev'
;Institute of Low Temperature and Structure Research
Poland
;
_audit_update_record             
;
2020-01-16 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;
_audit_creation_date             2019-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        2-Chloro-4-nitroaniline
_chemical_formula_moiety         'C6 H5 Cl N2 O2'
_chemical_formula_sum            'C6 H5 Cl N2 O2'
_chemical_formula_weight         172.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   3.77550(19)
_cell_length_b                   13.5798(7)
_cell_length_c                   28.5543(14)
_cell_angle_alpha                89.503(4)
_cell_angle_beta                 88.612(4)
_cell_angle_gamma                86.402(4)
_cell_volume                     1460.65(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4893
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      26.0560
_cell_measurement_theta_min      3.0290
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17888
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.607
_diffrn_ambient_temperature      295(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.4350
_diffrn_detector_type            'Sapphire1, long nozzle'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -43.00   80.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       31.0000  -84.0000  -20.0000 246

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00   70.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       31.0000   45.0000  170.0000 160

#__ type_ start__ end____ width___ exp.time_
  3 omega  -65.00   90.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       31.0000   20.0000  -20.0000 310

#__ type_ start__ end____ width___ exp.time_
  4 omega  -15.00   60.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       31.0000  -84.0000  170.0000 150

#__ type_ start__ end____ width___ exp.time_
  5 omega  -30.00   40.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       31.0000  -84.0000  260.0000 140

#__ type_ start__ end____ width___ exp.time_
  6 omega  -15.00   90.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000   55.0000   45.0000 210

#__ type_ start__ end____ width___ exp.time_
  7 omega    0.00   67.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7560  -38.0000  150.0000 134

#__ type_ start__ end____ width___ exp.time_
  8 omega  -41.00   -1.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7561   38.0000   60.0000 80

#__ type_ start__ end____ width___ exp.time_
  9 omega    0.00   71.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7560   77.0000  120.0000 142

#__ type_ start__ end____ width___ exp.time_
 10 omega  -19.00   49.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7560   77.0000    0.0000 136

#__ type_ start__ end____ width___ exp.time_
 11 omega   49.00   90.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7560  179.0000   90.0000 82

#__ type_ start__ end____ width___ exp.time_
 12 omega  -65.00  -56.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.0690  179.0000   30.0000 18

#__ type_ start__ end____ width___ exp.time_
 13 omega  -63.00   -6.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.0686   38.0000  120.0000 114

#__ type_ start__ end____ width___ exp.time_
 14 omega  -30.00   66.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.0686   38.0000  -30.0000 192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire1, long nozzle'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0339645000
_diffrn_orient_matrix_UB_12      -0.0506034000
_diffrn_orient_matrix_UB_13      -0.0017425000
_diffrn_orient_matrix_UB_21      0.0084041000
_diffrn_orient_matrix_UB_22      0.0038274000
_diffrn_orient_matrix_UB_23      -0.0247863000
_diffrn_orient_matrix_UB_31      0.1850138000
_diffrn_orient_matrix_UB_32      -0.0127958000
_diffrn_orient_matrix_UB_33      0.0002058000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_full    0.819
_reflns_Friedel_fraction_max     0.819
_reflns_number_gt                6211
_reflns_number_total             9363
_reflns_odcompleteness_completeness 91.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.21
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 2021 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         9363
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0773
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0832P)²+0.9976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C5A(H5A), C6A(H6A), C3B(H3B), C5B(H5B), C6B(H6B), C3C(H3C),
 C5C(H5C), C6C(H6C), C3D(H3D), C5D(H5D), C6D(H6D), C3E(H3E), C5E(H5E), C6E(H6E),
  C3F(H3F), C5F(H5F), C6F(H6F), C3G(H3G), C5G(H5G), C6G(H6G), C3H(H3H),
 C5H(H5H), C6H(H6H)
2.b X=CH2 refined with riding coordinates:
 N1A(H1AB,H1AA), N1B(H1BA,H1BB), N1C(H1CB,H1CA), N1D(H1DA,H1DB), N1E(H1EB,
 H1EA), N1F(H1FA,H1FB), N1G(H1GB,H1GA), N1H(H1HA,H1HB)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Cl1A Cl 0.1892(9) 0.1230(2) 0.21183(13) 0.0708(10) Uani 1 1 d . . . . .
O1A O 0.346(3) 0.4306(7) 0.1062(3) 0.083(3) Uani 1 1 d . . . . .
O2A O 0.115(3) 0.5574(7) 0.1420(3) 0.090(3) Uani 1 1 d . . . . .
N1A N -0.175(3) 0.2318(8) 0.2919(3) 0.068(3) Uani 1 1 d . . . . .
H1AB H -0.285364 0.256885 0.316067 0.081 Uiso 1 1 calc R . . . .
H1AA H -0.118731 0.169475 0.290939 0.081 Uiso 1 1 calc R . . . .
N2A N 0.190(3) 0.4682(8) 0.1397(4) 0.060(3) Uani 1 1 d . . . . .
C1A C -0.089(3) 0.2910(8) 0.2549(4) 0.051(3) Uani 1 1 d . . . . .
C2A C 0.082(3) 0.2492(8) 0.2140(4) 0.047(3) Uani 1 1 d . . . . .
C3A C 0.171(3) 0.3063(7) 0.1769(4) 0.045(3) Uani 1 1 d . . . . .
H3A H 0.286294 0.278134 0.150723 0.054 Uiso 1 1 calc R . . . .
C4A C 0.088(3) 0.4072(8) 0.1784(4) 0.044(3) Uani 1 1 d . . . . .
C5A C -0.087(3) 0.4496(9) 0.2174(4) 0.050(3) Uani 1 1 d . . . . .
H5A H -0.145178 0.517123 0.218082 0.060 Uiso 1 1 calc R . . . .
C6A C -0.174(3) 0.3912(9) 0.2548(4) 0.051(3) Uani 1 1 d . . . . .
H6A H -0.292521 0.419818 0.280729 0.062 Uiso 1 1 calc R . . . .
Cl1B Cl -0.1947(9) 0.7090(2) 0.44461(12) 0.0698(9) Uani 1 1 d . . . . .
O1B O 0.291(3) 0.3977(7) 0.3523(4) 0.089(3) Uani 1 1 d . . . . .
O2B O 0.524(3) 0.2944(7) 0.4006(4) 0.101(4) Uani 1 1 d . . . . .
N1B N -0.020(3) 0.6282(8) 0.5389(4) 0.076(3) Uani 1 1 d . . . . .
H1BA H -0.122415 0.685245 0.533268 0.091 Uiso 1 1 calc R . . . .
H1BB H 0.026901 0.610663 0.567176 0.091 Uiso 1 1 calc R . . . .
N2B N 0.359(3) 0.3736(8) 0.3922(4) 0.063(3) Uani 1 1 d . . . . .
C1B C 0.068(3) 0.5668(8) 0.5036(4) 0.055(3) Uani 1 1 d . . . . .
C2B C 0.000(3) 0.5905(8) 0.4562(4) 0.052(3) Uani 1 1 d . . . . .
C3B C 0.089(3) 0.5296(8) 0.4202(4) 0.047(3) Uani 1 1 d . . . . .
H3B H 0.042937 0.548966 0.389540 0.056 Uiso 1 1 calc R . . . .
C4B C 0.250(3) 0.4378(8) 0.4300(4) 0.052(3) Uani 1 1 d . . . . .
C5B C 0.318(3) 0.4099(9) 0.4764(4) 0.065(3) Uani 1 1 d . . . . .
H5B H 0.424853 0.347774 0.482785 0.077 Uiso 1 1 calc R . . . .
C6B C 0.232(3) 0.4710(8) 0.5109(4) 0.059(3) Uani 1 1 d . . . . .
H6B H 0.281435 0.450683 0.541338 0.071 Uiso 1 1 calc R . . . .
Cl1C Cl 0.3854(8) 0.1348(2) 0.70460(12) 0.0650(9) Uani 1 1 d . . . . .
O1C O 0.732(3) 0.4352(7) 0.6034(3) 0.084(3) Uani 1 1 d . . . . .
O2C O 0.935(3) 0.5439(7) 0.6485(4) 0.090(3) Uani 1 1 d . . . . .
N1C N 0.516(3) 0.2246(7) 0.7971(3) 0.068(3) Uani 1 1 d . . . . .
H1CB H 0.548125 0.246170 0.824780 0.082 Uiso 1 1 calc R . . . .
H1CA H 0.438893 0.166949 0.793436 0.082 Uiso 1 1 calc R . . . .
N2C N 0.796(3) 0.4638(8) 0.6424(4) 0.062(3) Uani 1 1 d . . . . .
C1C C 0.588(3) 0.2812(8) 0.7592(4) 0.043(3) Uani 1 1 d . . . . .
C2C C 0.528(3) 0.2507(8) 0.7132(4) 0.046(3) Uani 1 1 d . . . . .
C3C C 0.600(3) 0.3093(8) 0.6752(4) 0.050(3) Uani 1 1 d . . . . .
H3C H 0.566478 0.287182 0.644996 0.060 Uiso 1 1 calc R . . . .
C4C C 0.724(3) 0.4022(7) 0.6824(4) 0.040(2) Uani 1 1 d . . . . .
C5C C 0.786(3) 0.4347(8) 0.7268(4) 0.048(3) Uani 1 1 d . . . . .
H5C H 0.875658 0.496120 0.731105 0.057 Uiso 1 1 calc R . . . .
C6C C 0.714(3) 0.3758(9) 0.7644(4) 0.052(3) Uani 1 1 d . . . . .
H6C H 0.750574 0.398836 0.794356 0.063 Uiso 1 1 calc R . . . .
Cl1D Cl 0.6255(9) 0.7234(2) 0.94481(12) 0.0703(10) Uani 1 1 d . . . . .
O1D O 1.248(3) 0.4247(7) 0.8568(3) 0.086(3) Uani 1 1 d . . . . .
O2D O 1.319(3) 0.3052(7) 0.9050(3) 0.086(3) Uani 1 1 d . . . . .
N1D N 0.582(3) 0.6229(7) 1.0378(4) 0.067(3) Uani 1 1 d . . . . .
H1DA H 0.513515 0.683532 1.032600 0.080 Uiso 1 1 calc R . . . .
H1DB H 0.559338 0.598205 1.065496 0.080 Uiso 1 1 calc R . . . .
N2D N 1.216(2) 0.3898(7) 0.8958(3) 0.052(2) Uani 1 1 d . . . . .
C1D C 0.725(3) 0.5669(8) 1.0028(4) 0.045(3) Uani 1 1 d . . . . .
C2D C 0.769(3) 0.6016(7) 0.9578(4) 0.038(2) Uani 1 1 d . . . . .
C3D C 0.931(3) 0.5461(7) 0.9224(4) 0.045(3) Uani 1 1 d . . . . .
H3D H 0.967504 0.572777 0.892655 0.054 Uiso 1 1 calc R . . . .
C4D C 1.038(3) 0.4493(7) 0.9325(4) 0.041(2) Uani 1 1 d . . . . .
C5D C 0.996(3) 0.4104(8) 0.9763(4) 0.047(3) Uani 1 1 d . . . . .
H5D H 1.074667 0.345297 0.982192 0.057 Uiso 1 1 calc R . . . .
C6D C 0.840(3) 0.4654(8) 1.0111(4) 0.056(3) Uani 1 1 d . . . . .
H6D H 0.807493 0.437471 1.040617 0.067 Uiso 1 1 calc R . . . .
Cl1E Cl 0.2737(9) 0.6316(2) 0.78457(13) 0.0711(10) Uani 1 1 d . . . . .
O1E O 0.403(3) 0.9328(7) 0.8918(3) 0.085(3) Uani 1 1 d . . . . .
O2E O 0.183(3) 1.0634(6) 0.8576(3) 0.093(3) Uani 1 1 d . . . . .
N1E N -0.062(3) 0.7476(7) 0.7049(3) 0.063(3) Uani 1 1 d . . . . .
H1EB H -0.153112 0.777113 0.680800 0.076 Uiso 1 1 calc R . . . .
H1EA H -0.014276 0.684866 0.704416 0.076 Uiso 1 1 calc R . . . .
N2E N 0.250(3) 0.9725(8) 0.8582(3) 0.060(3) Uani 1 1 d . . . . .
C1E C 0.005(3) 0.7993(8) 0.7430(4) 0.042(3) Uani 1 1 d . . . . .
C2E C 0.164(3) 0.7568(7) 0.7834(4) 0.042(3) Uani 1 1 d . . . . .
C3E C 0.240(3) 0.8130(8) 0.8211(4) 0.048(3) Uani 1 1 d . . . . .
H3E H 0.344817 0.783840 0.847300 0.057 Uiso 1 1 calc R . . . .
C4E C 0.158(3) 0.9136(7) 0.8197(4) 0.045(3) Uani 1 1 d . . . . .
C5E C -0.005(3) 0.9571(8) 0.7811(4) 0.045(3) Uani 1 1 d . . . . .
H5E H -0.067964 1.024394 0.780982 0.054 Uiso 1 1 calc R . . . .
C6E C -0.075(3) 0.9012(7) 0.7431(4) 0.046(3) Uani 1 1 d . . . . .
H6E H -0.177170 0.931509 0.716887 0.055 Uiso 1 1 calc R . . . .
Cl1F Cl -0.0596(10) 1.2185(2) 0.55081(13) 0.0779(10) Uani 1 1 d . . . . .
O1F O 0.468(3) 0.9152(7) 0.6443(4) 0.091(3) Uani 1 1 d . . . . .
O2F O 0.554(3) 0.7942(7) 0.5974(4) 0.096(3) Uani 1 1 d . . . . .
N1F N -0.131(3) 1.1110(8) 0.4607(4) 0.083(4) Uani 1 1 d . . . . .
H1FA H -0.186852 1.172842 0.464638 0.100 Uiso 1 1 calc R . . . .
H1FB H -0.158503 1.084400 0.433961 0.100 Uiso 1 1 calc R . . . .
N2F N 0.452(3) 0.8812(8) 0.6061(4) 0.064(3) Uani 1 1 d . . . . .
C1F C 0.000(3) 1.0554(9) 0.4969(4) 0.056(3) Uani 1 1 d . . . . .
C2F C 0.051(3) 1.0931(8) 0.5408(4) 0.050(3) Uani 1 1 d . . . . .
C3F C 0.196(3) 1.0377(8) 0.5775(4) 0.050(3) Uani 1 1 d . . . . .
H3F H 0.229612 1.065351 0.606623 0.060 Uiso 1 1 calc R . . . .
C4F C 0.289(3) 0.9391(9) 0.5687(4) 0.051(3) Uani 1 1 d . . . . .
C5F C 0.234(3) 0.8975(9) 0.5259(4) 0.056(3) Uani 1 1 d . . . . .
H5F H 0.290545 0.830579 0.521428 0.068 Uiso 1 1 calc R . . . .
C6F C 0.095(4) 0.9548(9) 0.4895(4) 0.063(3) Uani 1 1 d . . . . .
H6F H 0.063722 0.926875 0.460340 0.075 Uiso 1 1 calc R . . . .
Cl1G Cl 0.2765(9) 0.6248(2) 0.29411(12) 0.0635(9) Uani 1 1 d . . . . .
O1G O 0.576(3) 0.9229(7) 0.3962(3) 0.090(3) Uani 1 1 d . . . . .
O2G O 0.795(3) 1.0330(7) 0.3511(4) 0.091(3) Uani 1 1 d . . . . .
N1G N 0.440(3) 0.7182(8) 0.2025(4) 0.071(3) Uani 1 1 d . . . . .
H1GB H 0.487056 0.738789 0.174654 0.085 Uiso 1 1 calc R . . . .
H1GA H 0.359179 0.660828 0.206732 0.085 Uiso 1 1 calc R . . . .
N2G N 0.660(3) 0.9527(9) 0.3568(4) 0.065(3) Uani 1 1 d . . . . .
C1G C 0.492(3) 0.7767(8) 0.2402(4) 0.043(3) Uani 1 1 d . . . . .
C2G C 0.419(3) 0.7435(8) 0.2867(4) 0.049(3) Uani 1 1 d . . . . .
C3G C 0.473(3) 0.8007(8) 0.3242(4) 0.051(3) Uani 1 1 d . . . . .
H3G H 0.428673 0.777549 0.354389 0.061 Uiso 1 1 calc R . . . .
C4G C 0.593(3) 0.8937(7) 0.3171(4) 0.039(2) Uani 1 1 d . . . . .
C5G C 0.672(3) 0.9267(8) 0.2726(4) 0.046(3) Uani 1 1 d . . . . .
H5G H 0.760705 0.988574 0.268238 0.055 Uiso 1 1 calc R . . . .
C6G C 0.620(3) 0.8688(8) 0.2350(4) 0.051(3) Uani 1 1 d . . . . .
H6G H 0.671767 0.892152 0.205020 0.062 Uiso 1 1 calc R . . . .
Cl1H Cl 0.5967(9) 1.2214(2) 0.05416(13) 0.0708(10) Uani 1 1 d . . . . .
O1H O 1.182(3) 0.9180(7) 0.1421(3) 0.092(3) Uani 1 1 d . . . . .
O2H O 1.294(3) 0.8009(6) 0.0934(3) 0.084(3) Uani 1 1 d . . . . .
N1H N 0.593(3) 1.1239(8) -0.0391(4) 0.078(3) Uani 1 1 d . . . . .
H1HA H 0.518462 1.183923 -0.033577 0.094 Uiso 1 1 calc R . . . .
H1HB H 0.580920 1.100290 -0.066784 0.094 Uiso 1 1 calc R . . . .
N2H N 1.170(3) 0.8847(7) 0.1030(4) 0.057(3) Uani 1 1 d . . . . .
C1H C 0.730(3) 1.0667(8) -0.0041(4) 0.052(3) Uani 1 1 d . . . . .
C2H C 0.756(3) 1.1006(7) 0.0410(4) 0.045(3) Uani 1 1 d . . . . .
C3H C 0.889(3) 1.0412(8) 0.0768(4) 0.050(3) Uani 1 1 d . . . . .
H3H H 0.891121 1.064783 0.107223 0.060 Uiso 1 1 calc R . . . .
C4H C 1.018(3) 0.9461(7) 0.0667(3) 0.040(2) Uani 1 1 d . . . . .
C5H C 0.995(3) 0.9092(8) 0.0222(4) 0.050(3) Uani 1 1 d . . . . .
H5H H 1.074097 0.844257 0.015995 0.060 Uiso 1 1 calc R . . . .
C6H C 0.857(3) 0.9681(8) -0.0128(4) 0.059(3) Uani 1 1 d . . . . .
H6H H 0.846822 0.942939 -0.042883 0.071 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cl1A C2A 1.737(11) . ?
O1A N2A 1.214(12) . ?
O2A N2A 1.229(12) . ?
N1A H1AB 0.8600 . ?
N1A H1AA 0.8600 . ?
N1A C1A 1.367(14) . ?
N2A C4A 1.434(14) . ?
C1A C2A 1.424(15) . ?
C1A C6A 1.379(14) . ?
C2A C3A 1.355(15) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.386(14) . ?
C4A C5A 1.392(14) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.370(16) . ?
C6A H6A 0.9300 . ?
Cl1B C2B 1.759(10) . ?
O1B N2B 1.211(13) . ?
O2B N2B 1.233(13) . ?
N1B H1BA 0.8600 . ?
N1B H1BB 0.8600 . ?
N1B C1B 1.335(14) . ?
N2B C4B 1.430(14) . ?
C1B C2B 1.413(15) . ?
C1B C6B 1.422(15) . ?
C2B C3B 1.347(15) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.381(14) . ?
C4B C5B 1.400(16) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.315(16) . ?
C6B H6B 0.9300 . ?
Cl1C C2C 1.716(12) . ?
O1C N2C 1.218(13) . ?
O2C N2C 1.251(14) . ?
N1C H1CB 0.8600 . ?
N1C H1CA 0.8600 . ?
N1C C1C 1.353(13) . ?
N2C C4C 1.440(14) . ?
C1C C2C 1.410(14) . ?
C1C C6C 1.409(16) . ?
C2C C3C 1.371(15) . ?
C3C H3C 0.9300 . ?
C3C C4C 1.390(14) . ?
C4C C5C 1.377(14) . ?
C5C H5C 0.9300 . ?
C5C C6C 1.365(16) . ?
C6C H6C 0.9300 . ?
Cl1D C2D 1.746(9) . ?
O1D N2D 1.214(12) . ?
O2D N2D 1.219(11) . ?
N1D H1DA 0.8600 . ?
N1D H1DB 0.8600 . ?
N1D C1D 1.344(13) . ?
N2D C4D 1.454(13) . ?
C1D C2D 1.376(14) . ?
C1D C6D 1.439(14) . ?
C2D C3D 1.375(14) . ?
C3D H3D 0.9300 . ?
C3D C4D 1.382(13) . ?
C4D C5D 1.361(14) . ?
C5D H5D 0.9300 . ?
C5D C6D 1.349(14) . ?
C6D H6D 0.9300 . ?
Cl1E C2E 1.725(10) . ?
O1E N2E 1.233(12) . ?
O2E N2E 1.245(12) . ?
N1E H1EB 0.8600 . ?
N1E H1EA 0.8600 . ?
N1E C1E 1.339(13) . ?
N2E C4E 1.429(14) . ?
C1E C2E 1.416(14) . ?
C1E C6E 1.397(14) . ?
C2E C3E 1.370(15) . ?
C3E H3E 0.9300 . ?
C3E C4E 1.382(14) . ?
C4E C5E 1.384(13) . ?
C5E H5E 0.9300 . ?
C5E C6E 1.370(15) . ?
C6E H6E 0.9300 . ?
Cl1F C2F 1.753(11) . ?
O1F N2F 1.191(13) . ?
O2F N2F 1.246(13) . ?
N1F H1FA 0.8600 . ?
N1F H1FB 0.8600 . ?
N1F C1F 1.360(14) . ?
N2F C4F 1.447(14) . ?
C1F C2F 1.379(16) . ?
C1F C6F 1.407(16) . ?
C2F C3F 1.389(15) . ?
C3F H3F 0.9300 . ?
C3F C4F 1.386(15) . ?
C4F C5F 1.375(15) . ?
C5F H5F 0.9300 . ?
C5F C6F 1.388(16) . ?
C6F H6F 0.9300 . ?
Cl1G C2G 1.742(11) . ?
O1G N2G 1.233(13) . ?
O2G N2G 1.242(14) . ?
N1G H1GB 0.8600 . ?
N1G H1GA 0.8600 . ?
N1G C1G 1.367(14) . ?
N2G C4G 1.430(14) . ?
C1G C2G 1.424(15) . ?
C1G C6G 1.375(15) . ?
C2G C3G 1.355(15) . ?
C3G H3G 0.9300 . ?
C3G C4G 1.381(14) . ?
C4G C5G 1.375(14) . ?
C5G H5G 0.9300 . ?
C5G C6G 1.364(15) . ?
C6G H6G 0.9300 . ?
Cl1H C2H 1.752(10) . ?
O1H N2H 1.212(12) . ?
O2H N2H 1.233(11) . ?
N1H H1HA 0.8600 . ?
N1H H1HB 0.8600 . ?
N1H C1H 1.352(14) . ?
N2H C4H 1.433(13) . ?
C1H C2H 1.380(15) . ?
C1H C6H 1.415(15) . ?
C2H C3H 1.380(14) . ?
C3H H3H 0.9300 . ?
C3H C4H 1.381(14) . ?
C4H C5H 1.376(14) . ?
C5H H5H 0.9300 . ?
C5H C6H 1.368(15) . ?
C6H H6H 0.9300 . ?

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
H1AB N1A H1AA 120.0 . . ?
C1A N1A H1AB 120.0 . . ?
C1A N1A H1AA 120.0 . . ?
O1A N2A O2A 122.3(11) . . ?
O1A N2A C4A 119.4(11) . . ?
O2A N2A C4A 118.3(10) . . ?
N1A C1A C2A 120.1(10) . . ?
N1A C1A C6A 122.0(11) . . ?
C6A C1A C2A 117.8(10) . . ?
C1A C2A Cl1A 119.8(9) . . ?
C3A C2A Cl1A 119.0(8) . . ?
C3A C2A C1A 121.3(10) . . ?
C2A C3A H3A 120.3 . . ?
C2A C3A C4A 119.4(10) . . ?
C4A C3A H3A 120.3 . . ?
C3A C4A N2A 119.5(10) . . ?
C3A C4A C5A 120.5(10) . . ?
C5A C4A N2A 120.0(10) . . ?
C4A C5A H5A 120.2 . . ?
C6A C5A C4A 119.7(11) . . ?
C6A C5A H5A 120.2 . . ?
C1A C6A H6A 119.3 . . ?
C5A C6A C1A 121.3(11) . . ?
C5A C6A H6A 119.3 . . ?
H1BA N1B H1BB 120.0 . . ?
C1B N1B H1BA 120.0 . . ?
C1B N1B H1BB 120.0 . . ?
O1B N2B O2B 120.6(11) . . ?
O1B N2B C4B 119.8(11) . . ?
O2B N2B C4B 119.6(11) . . ?
N1B C1B C2B 123.2(10) . . ?
N1B C1B C6B 122.4(10) . . ?
C2B C1B C6B 114.4(10) . . ?
C1B C2B Cl1B 116.8(8) . . ?
C3B C2B Cl1B 119.3(8) . . ?
C3B C2B C1B 123.8(10) . . ?
C2B C3B H3B 120.8 . . ?
C2B C3B C4B 118.5(10) . . ?
C4B C3B H3B 120.8 . . ?
C3B C4B N2B 119.4(10) . . ?
C3B C4B C5B 120.1(10) . . ?
C5B C4B N2B 120.4(10) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B C4B 120.3(11) . . ?
C6B C5B H5B 119.9 . . ?
C1B C6B H6B 118.6 . . ?
C5B C6B C1B 122.8(11) . . ?
C5B C6B H6B 118.6 . . ?
H1CB N1C H1CA 120.0 . . ?
C1C N1C H1CB 120.0 . . ?
C1C N1C H1CA 120.0 . . ?
O1C N2C O2C 121.6(11) . . ?
O1C N2C C4C 119.1(11) . . ?
O2C N2C C4C 119.2(11) . . ?
N1C C1C C2C 122.2(11) . . ?
N1C C1C C6C 120.9(10) . . ?
C6C C1C C2C 116.8(10) . . ?
C1C C2C Cl1C 118.9(8) . . ?
C3C C2C Cl1C 119.6(9) . . ?
C3C C2C C1C 121.4(10) . . ?
C2C C3C H3C 120.4 . . ?
C2C C3C C4C 119.3(10) . . ?
C4C C3C H3C 120.4 . . ?
C3C C4C N2C 119.1(10) . . ?
C5C C4C N2C 119.8(10) . . ?
C5C C4C C3C 121.1(10) . . ?
C4C C5C H5C 120.4 . . ?
C6C C5C C4C 119.3(11) . . ?
C6C C5C H5C 120.4 . . ?
C1C C6C H6C 119.0 . . ?
C5C C6C C1C 122.1(10) . . ?
C5C C6C H6C 119.0 . . ?
H1DA N1D H1DB 120.0 . . ?
C1D N1D H1DA 120.0 . . ?
C1D N1D H1DB 120.0 . . ?
O1D N2D O2D 122.1(10) . . ?
O1D N2D C4D 119.3(9) . . ?
O2D N2D C4D 118.6(10) . . ?
N1D C1D C2D 123.1(10) . . ?
N1D C1D C6D 120.6(10) . . ?
C2D C1D C6D 116.4(9) . . ?
C1D C2D Cl1D 118.9(7) . . ?
C3D C2D Cl1D 117.8(8) . . ?
C3D C2D C1D 123.3(9) . . ?
C2D C3D H3D 121.2 . . ?
C2D C3D C4D 117.6(10) . . ?
C4D C3D H3D 121.2 . . ?
C3D C4D N2D 118.4(9) . . ?
C5D C4D N2D 119.8(9) . . ?
C5D C4D C3D 121.7(10) . . ?
C4D C5D H5D 119.7 . . ?
C6D C5D C4D 120.6(10) . . ?
C6D C5D H5D 119.7 . . ?
C1D C6D H6D 119.8 . . ?
C5D C6D C1D 120.4(10) . . ?
C5D C6D H6D 119.8 . . ?
H1EB N1E H1EA 120.0 . . ?
C1E N1E H1EB 120.0 . . ?
C1E N1E H1EA 120.0 . . ?
O1E N2E O2E 120.2(11) . . ?
O1E N2E C4E 119.6(10) . . ?
O2E N2E C4E 120.2(10) . . ?
N1E C1E C2E 123.5(10) . . ?
N1E C1E C6E 119.2(10) . . ?
C6E C1E C2E 117.4(9) . . ?
C1E C2E Cl1E 119.0(8) . . ?
C3E C2E Cl1E 119.4(8) . . ?
C3E C2E C1E 121.6(9) . . ?
C2E C3E H3E 120.4 . . ?
C2E C3E C4E 119.2(10) . . ?
C4E C3E H3E 120.4 . . ?
C3E C4E N2E 119.0(10) . . ?
C3E C4E C5E 120.5(10) . . ?
C5E C4E N2E 120.5(10) . . ?
C4E C5E H5E 119.9 . . ?
C6E C5E C4E 120.2(10) . . ?
C6E C5E H5E 119.9 . . ?
C1E C6E H6E 119.5 . . ?
C5E C6E C1E 121.0(9) . . ?
C5E C6E H6E 119.5 . . ?
H1FA N1F H1FB 120.0 . . ?
C1F N1F H1FA 120.0 . . ?
C1F N1F H1FB 120.0 . . ?
O1F N2F O2F 122.1(11) . . ?
O1F N2F C4F 120.2(11) . . ?
O2F N2F C4F 117.5(11) . . ?
N1F C1F C2F 123.1(11) . . ?
N1F C1F C6F 118.9(11) . . ?
C2F C1F C6F 117.9(10) . . ?
C1F C2F Cl1F 118.8(8) . . ?
C1F C2F C3F 123.6(10) . . ?
C3F C2F Cl1F 117.6(9) . . ?
C2F C3F H3F 121.6 . . ?
C4F C3F C2F 116.8(10) . . ?
C4F C3F H3F 121.6 . . ?
C3F C4F N2F 117.4(10) . . ?
C5F C4F N2F 120.8(11) . . ?
C5F C4F C3F 121.7(10) . . ?
C4F C5F H5F 119.8 . . ?
C4F C5F C6F 120.4(11) . . ?
C6F C5F H5F 119.8 . . ?
C1F C6F H6F 120.3 . . ?
C5F C6F C1F 119.5(11) . . ?
C5F C6F H6F 120.3 . . ?
H1GB N1G H1GA 120.0 . . ?
C1G N1G H1GB 120.0 . . ?
C1G N1G H1GA 120.0 . . ?
O1G N2G O2G 121.4(11) . . ?
O1G N2G C4G 118.9(12) . . ?
O2G N2G C4G 119.8(11) . . ?
N1G C1G C2G 121.0(11) . . ?
N1G C1G C6G 121.8(11) . . ?
C6G C1G C2G 117.2(10) . . ?
C1G C2G Cl1G 117.9(9) . . ?
C3G C2G Cl1G 120.7(9) . . ?
C3G C2G C1G 121.3(11) . . ?
C2G C3G H3G 120.3 . . ?
C2G C3G C4G 119.3(10) . . ?
C4G C3G H3G 120.3 . . ?
C3G C4G N2G 119.2(10) . . ?
C5G C4G N2G 120.2(10) . . ?
C5G C4G C3G 120.5(10) . . ?
C4G C5G H5G 120.0 . . ?
C6G C5G C4G 120.0(11) . . ?
C6G C5G H5G 120.0 . . ?
C1G C6G H6G 119.2 . . ?
C5G C6G C1G 121.6(11) . . ?
C5G C6G H6G 119.2 . . ?
H1HA N1H H1HB 120.0 . . ?
C1H N1H H1HA 120.0 . . ?
C1H N1H H1HB 120.0 . . ?
O1H N2H O2H 121.9(10) . . ?
O1H N2H C4H 118.6(10) . . ?
O2H N2H C4H 119.5(10) . . ?
N1H C1H C2H 122.5(11) . . ?
N1H C1H C6H 120.5(11) . . ?
C2H C1H C6H 116.9(10) . . ?
C1H C2H Cl1H 119.1(8) . . ?
C3H C2H Cl1H 118.7(9) . . ?
C3H C2H C1H 122.2(10) . . ?
C2H C3H H3H 120.4 . . ?
C2H C3H C4H 119.1(10) . . ?
C4H C3H H3H 120.4 . . ?
C3H C4H N2H 119.9(9) . . ?
C5H C4H N2H 119.6(9) . . ?
C5H C4H C3H 120.4(9) . . ?
C4H C5H H5H 120.0 . . ?
C6H C5H C4H 119.9(10) . . ?
C6H C5H H5H 120.0 . . ?
C1H C6H H6H 119.4 . . ?
C5H C6H C1H 121.2(11) . . ?
C5H C6H H6H 119.4 . . ?

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
N1A H1AB O1B 0.86 2.62 3.382(14) 148.8 1_455 yes
N1A H1AB O2B 0.86 2.55 3.377(14) 162.2 1_455 yes
N1A H1AA Cl1A 0.86 2.58 2.991(11) 110.4 . yes
N1A H1AA O2G 0.86 2.55 3.179(14) 131.2 1_445 yes
C6A H6A O1B 0.93 2.57 3.397(16) 147.6 1_455 yes
N1B H1BA O2F 0.86 2.60 3.154(14) 123.4 1_455 yes
N1B H1BB O2C 0.86 2.51 3.328(14) 159.3 1_455 yes
C6B H6B O1C 0.93 2.48 3.298(16) 146.3 . yes
N1C H1CB O2D 0.86 2.55 3.332(14) 152.1 1_455 yes
N1C H1CA O2E 0.86 2.51 3.088(14) 125.2 1_545 yes
C5C H5C Cl1E 0.93 2.91 3.756(12) 151.5 1_655 yes
N1D H1DA O2H 0.86 2.46 3.031(13) 124.5 1_456 yes
C6D H6D O1A 0.93 2.53 3.303(14) 140.8 1_556 yes
N1E H1EB O1F 0.86 2.52 3.301(12) 151.2 1_455 yes
N1E H1EB O2F 0.86 2.65 3.462(13) 157.3 1_455 yes
N1E H1EA O2C 0.86 2.52 3.213(14) 137.9 1_455 yes
C6E H6E O1F 0.93 2.51 3.340(15) 147.9 1_455 yes
N1F H1FB O2G 0.86 2.49 3.338(15) 170.6 1_455 yes
C6F H6F O1G 0.93 2.63 3.390(16) 139.1 1_455 yes
N1G H1GB O2H 0.86 2.57 3.349(13) 151.5 1_455 yes
N1G H1GA O2A 0.86 2.56 3.124(15) 124.5 . yes
N1G H1GA Cl1G 0.86 2.55 2.964(11) 110.3 . yes
C5G H5G Cl1A 0.93 2.96 3.787(12) 149.6 1_665 yes
C6G H6G O1H 0.93 2.62 3.202(14) 121.5 1_455 yes
N1H H1HA O2D 0.86 2.49 3.061(13) 124.4 1_464 yes
C6H H6H O1E 0.93 2.55 3.308(15) 139.3 1_554 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1A C2A C3A C4A -179.7(8) . . . . ?
O1A N2A C4A C3A 0.1(16) . . . . ?
O1A N2A C4A C5A 179.0(11) . . . . ?
O2A N2A C4A C3A -179.6(11) . . . . ?
O2A N2A C4A C5A -0.7(16) . . . . ?
N1A C1A C2A Cl1A -1.4(15) . . . . ?
N1A C1A C2A C3A -179.8(11) . . . . ?
N1A C1A C6A C5A -179.8(11) . . . . ?
N2A C4A C5A C6A -178.0(10) . . . . ?
C1A C2A C3A C4A -1.2(16) . . . . ?
C2A C1A C6A C5A -2.1(16) . . . . ?
C2A C3A C4A N2A 178.5(10) . . . . ?
C2A C3A C4A C5A -0.5(16) . . . . ?
C3A C4A C5A C6A 0.9(16) . . . . ?
C4A C5A C6A C1A 0.4(16) . . . . ?
C6A C1A C2A Cl1A -179.1(8) . . . . ?
C6A C1A C2A C3A 2.5(16) . . . . ?
Cl1B C2B C3B C4B 178.4(9) . . . . ?
O1B N2B C4B C3B -4.4(18) . . . . ?
O1B N2B C4B C5B 178.4(13) . . . . ?
O2B N2B C4B C3B 175.2(12) . . . . ?
O2B N2B C4B C5B -2.0(19) . . . . ?
N1B C1B C2B Cl1B 2.4(18) . . . . ?
N1B C1B C2B C3B 179.6(13) . . . . ?
N1B C1B C6B C5B 179.7(14) . . . . ?
N2B C4B C5B C6B 176.7(12) . . . . ?
C1B C2B C3B C4B 1.3(18) . . . . ?
C2B C1B C6B C5B 0.8(19) . . . . ?
C2B C3B C4B N2B -177.4(11) . . . . ?
C2B C3B C4B C5B -0.2(18) . . . . ?
C3B C4B C5B C6B 0(2) . . . . ?
C4B C5B C6B C1B 0(2) . . . . ?
C6B C1B C2B Cl1B -178.7(9) . . . . ?
C6B C1B C2B C3B -1.5(18) . . . . ?
Cl1C C2C C3C C4C -178.5(8) . . . . ?
O1C N2C C4C C3C 3.5(16) . . . . ?
O1C N2C C4C C5C -178.2(10) . . . . ?
O2C N2C C4C C3C -174.2(10) . . . . ?
O2C N2C C4C C5C 4.2(16) . . . . ?
N1C C1C C2C Cl1C -3.9(14) . . . . ?
N1C C1C C2C C3C 179.6(10) . . . . ?
N1C C1C C6C C5C -179.5(10) . . . . ?
N2C C4C C5C C6C 179.7(10) . . . . ?
C1C C2C C3C C4C -2.0(15) . . . . ?
C2C C1C C6C C5C -1.6(15) . . . . ?
C2C C3C C4C N2C -179.5(9) . . . . ?
C2C C3C C4C C5C 2.1(15) . . . . ?
C3C C4C C5C C6C -2.0(16) . . . . ?
C4C C5C C6C C1C 1.8(16) . . . . ?
C6C C1C C2C Cl1C 178.2(8) . . . . ?
C6C C1C C2C C3C 1.7(15) . . . . ?
Cl1D C2D C3D C4D -178.8(8) . . . . ?
O1D N2D C4D C3D -3.9(15) . . . . ?
O1D N2D C4D C5D 178.9(11) . . . . ?
O2D N2D C4D C3D 178.0(11) . . . . ?
O2D N2D C4D C5D 0.8(16) . . . . ?
N1D C1D C2D Cl1D -1.4(14) . . . . ?
N1D C1D C2D C3D 176.5(10) . . . . ?
N1D C1D C6D C5D -177.4(11) . . . . ?
N2D C4D C5D C6D 178.2(10) . . . . ?
C1D C2D C3D C4D 3.2(15) . . . . ?
C2D C1D C6D C5D 2.6(16) . . . . ?
C2D C3D C4D N2D -179.0(9) . . . . ?
C2D C3D C4D C5D -1.9(15) . . . . ?
C3D C4D C5D C6D 1.2(17) . . . . ?
C4D C5D C6D C1D -1.5(18) . . . . ?
C6D C1D C2D Cl1D 178.6(8) . . . . ?
C6D C1D C2D C3D -3.5(15) . . . . ?
Cl1E C2E C3E C4E 178.8(8) . . . . ?
O1E N2E C4E C3E 0.5(17) . . . . ?
O1E N2E C4E C5E -178.3(11) . . . . ?
O2E N2E C4E C3E 179.3(11) . . . . ?
O2E N2E C4E C5E 0.5(16) . . . . ?
N1E C1E C2E Cl1E -1.1(15) . . . . ?
N1E C1E C2E C3E 177.6(11) . . . . ?
N1E C1E C6E C5E -178.9(10) . . . . ?
N2E C4E C5E C6E 176.2(10) . . . . ?
C1E C2E C3E C4E 0.1(17) . . . . ?
C2E C1E C6E C5E -0.9(16) . . . . ?
C2E C3E C4E N2E -177.4(10) . . . . ?
C2E C3E C4E C5E 1.3(16) . . . . ?
C3E C4E C5E C6E -2.5(16) . . . . ?
C4E C5E C6E C1E 2.3(16) . . . . ?
C6E C1E C2E Cl1E -179.0(8) . . . . ?
C6E C1E C2E C3E -0.3(16) . . . . ?
Cl1F C2F C3F C4F -178.8(9) . . . . ?
O1F N2F C4F C3F 8.0(18) . . . . ?
O1F N2F C4F C5F -172.9(13) . . . . ?
O2F N2F C4F C3F -176.0(12) . . . . ?
O2F N2F C4F C5F 3.1(18) . . . . ?
N1F C1F C2F Cl1F 0.3(18) . . . . ?
N1F C1F C2F C3F -177.8(12) . . . . ?
N1F C1F C6F C5F 179.1(13) . . . . ?
N2F C4F C5F C6F -176.6(12) . . . . ?
C1F C2F C3F C4F -0.7(18) . . . . ?
C2F C1F C6F C5F 0.0(19) . . . . ?
C2F C3F C4F N2F 177.9(11) . . . . ?
C2F C3F C4F C5F -1.2(18) . . . . ?
C3F C4F C5F C6F 2(2) . . . . ?
C4F C5F C6F C1F -2(2) . . . . ?
C6F C1F C2F Cl1F 179.3(10) . . . . ?
C6F C1F C2F C3F 1.3(19) . . . . ?
Cl1G C2G C3G C4G 178.6(8) . . . . ?
O1G N2G C4G C3G -7.0(15) . . . . ?
O1G N2G C4G C5G 177.6(10) . . . . ?
O2G N2G C4G C3G 174.2(10) . . . . ?
O2G N2G C4G C5G -1.3(15) . . . . ?
N1G C1G C2G Cl1G 2.1(13) . . . . ?
N1G C1G C2G C3G 179.5(10) . . . . ?
N1G C1G C6G C5G -179.9(10) . . . . ?
N2G C4G C5G C6G 177.7(10) . . . . ?
C1G C2G C3G C4G 1.3(15) . . . . ?
C2G C1G C6G C5G -0.7(15) . . . . ?
C2G C3G C4G N2G -178.0(10) . . . . ?
C2G C3G C4G C5G -2.6(15) . . . . ?
C3G C4G C5G C6G 2.3(15) . . . . ?
C4G C5G C6G C1G -0.6(16) . . . . ?
C6G C1G C2G Cl1G -177.1(8) . . . . ?
C6G C1G C2G C3G 0.3(15) . . . . ?
Cl1H C2H C3H C4H -179.4(8) . . . . ?
O1H N2H C4H C3H 0.2(16) . . . . ?
O1H N2H C4H C5H -178.7(12) . . . . ?
O2H N2H C4H C3H -178.0(11) . . . . ?
O2H N2H C4H C5H 3.2(16) . . . . ?
N1H C1H C2H Cl1H 1.6(17) . . . . ?
N1H C1H C2H C3H 178.6(11) . . . . ?
N1H C1H C6H C5H -179.8(12) . . . . ?
N2H C4H C5H C6H -178.6(10) . . . . ?
C1H C2H C3H C4H 3.6(17) . . . . ?
C2H C1H C6H C5H 0.8(17) . . . . ?
C2H C3H C4H N2H 177.4(10) . . . . ?
C2H C3H C4H C5H -3.8(17) . . . . ?
C3H C4H C5H C6H 2.6(18) . . . . ?
C4H C5H C6H C1H -1.1(19) . . . . ?
C6H C1H C2H Cl1H -179.1(9) . . . . ?
C6H C1H C2H C3H -2.1(17) . . . . ?

_olex2_date_sample_data_collection 2016-11-23
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_preparation       SHG
