# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_kvy-83-24
_database_code_depnum_ccdc_archive 'CCDC 1973770'
loop_
_audit_author_name
_audit_author_address
'Ekaterina Mescheryakova'
;Institute of Petrochemistry and Catalysis
Russia
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C32 H56 N6, 2(C H Cl3)'
_chemical_formula_sum            'C34 H58 Cl6 N6'
_chemical_formula_weight         763.56
_chemical_melting_point          ?
_exptl_crystal_description       plank
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      293(2)
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'
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'
Cl Cl 0.1484 0.1585 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1228(10)
_cell_length_b                   10.5481(11)
_cell_length_c                   19.5768(19)
_cell_angle_alpha                78.370(9)
_cell_angle_beta                 85.218(8)
_cell_angle_gamma                72.376(9)
_cell_volume                     1950.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1756
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.0750
_cell_measurement_theta_min      2.1040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             812.0
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.2015
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16427
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.249
_diffrn_reflns_theta_min         2.112
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1709
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   81.00   1.0000   18.8550
omega____ theta____ kappa____ phi______ frames
    -       16.8699   57.0000  120.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   22.00   1.0000   18.8550
omega____ theta____ kappa____ phi______ frames
    -      -16.0886  -99.0000  -60.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega  -37.00   29.00   1.0000   18.8550
omega____ theta____ kappa____ phi______ frames
    -       16.8699  -57.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   58.00   1.0000   18.8550
omega____ theta____ kappa____ phi______ frames
    -       16.8699   57.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega  -51.00   44.00   1.0000   18.8550
omega____ theta____ kappa____ phi______ frames
    -       16.8699  -77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
  6 omega  -89.00  -32.00   1.0000   18.8550
omega____ theta____ kappa____ phi______ frames
    -      -16.0886  178.0000 -180.0000 57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0180795000
_diffrn_orient_matrix_UB_12      0.0707657000
_diffrn_orient_matrix_UB_13      -0.0009860000
_diffrn_orient_matrix_UB_21      -0.0519370000
_diffrn_orient_matrix_UB_22      -0.0051928000
_diffrn_orient_matrix_UB_23      0.0261704000
_diffrn_orient_matrix_UB_31      0.0488256000
_diffrn_orient_matrix_UB_32      -0.0110050000
_diffrn_orient_matrix_UB_33      0.0261394000
_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'
_diffrn_source_type              'Agilent XCalibur (EOS, Gemini)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2594
_reflns_number_total             8968
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.322
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2600
_refine_ls_R_factor_gt           0.0751
_refine_ls_restrained_S_all      0.872
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.2723
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C14E(H14E), C14D(H14D), C10B(H10C), C14A(H14A), C3B(H3B),
 C1''(H1''), C7A(H7A), C1'(H1'), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C8(H8A,H8B), C3(H3A,H3C), C1(H1A,H1B), C7(H7B,H7C), C11(H11A,
 H11B), C14(H14B,H14C), C7'(H7'A,H7'B), C13(H13A,H13B), C7''(H7'C,H7'D),
 C12(H12A,H12B), C6(H6A,H6B), C4(H4A,H4B), C2'(H2'A,H2'B), C5(H5A,H5B),
 C6''(H6'A,H6'B), C2''(H2'C,H2'D), C3''(H3'A,H3'B), C3'(H3'C,H3'D), C4''(H4'A,
 H4'B), C6'(H6'C,H6'D), C5'(H5'A,H5'B), C4'(H4'C,H4'D), C5''(H5'C,H5'D)
;
_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
Cl6 Cl 0.90471(16) 0.1526(2) 0.43546(10) 0.1021(7) Uani 1 1 d . . . . .
Cl4 Cl 0.62966(15) 0.2170(2) 0.38842(11) 0.1150(8) Uani 1 1 d . . . . .
Cl5 Cl 0.8239(3) 0.3341(2) 0.30678(13) 0.1405(9) Uani 1 1 d . . . . .
C16 C 0.8045(5) 0.1932(6) 0.3625(3) 0.0696(17) Uani 1 1 d . . . . .
H16 H 0.8337 0.1170 0.3377 0.084 Uiso 1 1 calc R . . . .
Cl2 Cl 0.2891(2) 0.6101(2) 0.12479(11) 0.1209(8) Uani 1 1 d . . . . .
N10A N 0.1572(3) 1.0008(3) -0.23751(19) 0.0341(9) Uani 1 1 d . . . . .
N9 N 0.1478(3) 1.1494(4) -0.3479(2) 0.0403(10) Uani 1 1 d . . . . .
Cl3 Cl 0.41442(19) 0.5042(2) 0.25715(11) 0.1271(9) Uani 1 1 d . . . . .
N3A N -0.1161(3) 0.9398(4) -0.18793(19) 0.0383(9) Uani 1 1 d . . . . .
Cl1 Cl 0.1648(2) 0.4525(2) 0.23215(15) 0.1401(10) Uani 1 1 d . . . . .
N14B N 0.0321(4) 0.9572(4) -0.10198(19) 0.0403(10) Uani 1 1 d . . . . .
N7B N -0.0589(3) 1.1705(4) -0.2757(2) 0.0409(10) Uani 1 1 d . . . . .
N2 N -0.1162(4) 0.8161(4) -0.0695(2) 0.0441(10) Uani 1 1 d . . . . .
C14E C -0.0528(4) 1.0284(4) -0.1613(2) 0.0362(11) Uani 1 1 d . . . . .
H14E H -0.1287 1.0999 -0.1454 0.043 Uiso 1 1 calc R . . . .
C10 C 0.2318(4) 1.0800(5) -0.2875(2) 0.0431(12) Uani 1 1 d . . . . .
H10A H 0.2533 1.1456 -0.2654 0.052 Uiso 1 1 calc R . . . .
H10B H 0.3184 1.0203 -0.3020 0.052 Uiso 1 1 calc R . . . .
C14D C 0.0279(4) 1.0964(4) -0.2165(2) 0.0388(11) Uani 1 1 d . . . . .
H14D H 0.0543 1.1629 -0.1964 0.047 Uiso 1 1 calc R . . . .
C10B C 0.2407(4) 0.9288(5) -0.1753(2) 0.0386(11) Uani 1 1 d . . . . .
H10C H 0.2613 0.9968 -0.1539 0.046 Uiso 1 1 calc R . . . .
C14A C 0.1579(4) 0.8554(4) -0.1223(2) 0.0384(11) Uani 1 1 d . . . . .
H14A H 0.1304 0.7912 -0.1437 0.046 Uiso 1 1 calc R . . . .
C3B C -0.2045(4) 1.0193(5) -0.2467(2) 0.0412(12) Uani 1 1 d . . . . .
H3B H -0.2775 1.0919 -0.2299 0.049 Uiso 1 1 calc R . . . .
C8 C 0.0202(4) 1.2422(5) -0.3250(3) 0.0484(13) Uani 1 1 d . . . . .
H8A H 0.0433 1.3077 -0.3035 0.058 Uiso 1 1 calc R . . . .
H8B H -0.0359 1.2911 -0.3652 0.058 Uiso 1 1 calc R . . . .
C3 C -0.1983(5) 0.8845(5) -0.1306(3) 0.0491(13) Uani 1 1 d . . . . .
H3A H -0.2753 0.9576 -0.1183 0.059 Uiso 1 1 calc R . . . .
H3C H -0.2361 0.8212 -0.1462 0.059 Uiso 1 1 calc R . . . .
C1'' C 0.2249(5) 1.2141(5) -0.4041(3) 0.0494(13) Uani 1 1 d . . . . .
H1'' H 0.3160 1.1477 -0.4070 0.059 Uiso 1 1 calc R . . . .
C7A C -0.1228(4) 1.0827(4) -0.3040(2) 0.0397(12) Uani 1 1 d . . . . .
H7A H -0.0484 1.0103 -0.3202 0.048 Uiso 1 1 calc R . . . .
C1 C -0.0548(5) 0.9093(5) -0.0475(3) 0.0471(13) Uani 1 1 d . . . . .
H1A H -0.1279 0.9856 -0.0352 0.056 Uiso 1 1 calc R . . . .
H1B H -0.0003 0.8637 -0.0064 0.056 Uiso 1 1 calc R . . . .
C7 C -0.2132(5) 1.1635(5) -0.3658(3) 0.0584(15) Uani 1 1 d . . . . .
H7B H -0.1562 1.1989 -0.4025 0.070 Uiso 1 1 calc R . . . .
H7C H -0.2830 1.2398 -0.3513 0.070 Uiso 1 1 calc R . . . .
C1' C -0.1929(5) 0.7479(5) -0.0147(3) 0.0518(14) Uani 1 1 d . . . . .
H1' H -0.2272 0.6884 -0.0365 0.062 Uiso 1 1 calc R . . . .
C11 C 0.3788(4) 0.8317(5) -0.1940(3) 0.0512(14) Uani 1 1 d . . . . .
H11A H 0.3612 0.7651 -0.2168 0.061 Uiso 1 1 calc R . . . .
H11B H 0.4309 0.8819 -0.2265 0.061 Uiso 1 1 calc R . . . .
C14 C 0.2444(5) 0.7784(5) -0.0581(3) 0.0537(14) Uani 1 1 d . . . . .
H14B H 0.2609 0.8428 -0.0333 0.064 Uiso 1 1 calc R . . . .
H14C H 0.1925 0.7258 -0.0270 0.064 Uiso 1 1 calc R . . . .
C7' C -0.0935(6) 0.6560(6) 0.0417(3) 0.0769(19) Uani 1 1 d . . . . .
H7'A H -0.0088 0.6095 0.0191 0.092 Uiso 1 1 calc R . . . .
H7'B H -0.0697 0.7124 0.0693 0.092 Uiso 1 1 calc R . . . .
C13 C 0.3834(5) 0.6837(5) -0.0775(3) 0.0600(15) Uani 1 1 d . . . . .
H13A H 0.4374 0.6421 -0.0359 0.072 Uiso 1 1 calc R . . . .
H13B H 0.3674 0.6122 -0.0971 0.072 Uiso 1 1 calc R . . . .
C7'' C 0.1556(6) 1.2302(6) -0.4732(3) 0.0713(17) Uani 1 1 d . . . . .
H7'C H 0.1437 1.1437 -0.4763 0.086 Uiso 1 1 calc R . . . .
H7'D H 0.0639 1.2941 -0.4721 0.086 Uiso 1 1 calc R . . . .
C12 C 0.4640(5) 0.7600(5) -0.1300(3) 0.0580(15) Uani 1 1 d . . . . .
H12A H 0.4878 0.8257 -0.1090 0.070 Uiso 1 1 calc R . . . .
H12B H 0.5494 0.6972 -0.1434 0.070 Uiso 1 1 calc R . . . .
C6 C -0.2847(5) 1.0769(6) -0.3944(3) 0.0671(17) Uani 1 1 d . . . . .
H6A H -0.3465 1.1331 -0.4312 0.080 Uiso 1 1 calc R . . . .
H6B H -0.2155 1.0070 -0.4142 0.080 Uiso 1 1 calc R . . . .
C4 C -0.2737(5) 0.9311(5) -0.2761(3) 0.0564(15) Uani 1 1 d . . . . .
H4A H -0.2026 0.8568 -0.2916 0.068 Uiso 1 1 calc R . . . .
H4B H -0.3287 0.8928 -0.2395 0.068 Uiso 1 1 calc R . . . .
C2' C -0.3198(6) 0.8412(6) 0.0167(3) 0.0748(18) Uani 1 1 d . . . . .
H2'A H -0.2879 0.8988 0.0402 0.090 Uiso 1 1 calc R . . . .
H2'B H -0.3770 0.8995 -0.0214 0.090 Uiso 1 1 calc R . . . .
C5 C -0.3664(5) 1.0121(6) -0.3371(3) 0.0701(18) Uani 1 1 d . . . . .
H5A H -0.4056 0.9527 -0.3553 0.084 Uiso 1 1 calc R . . . .
H5B H -0.4422 1.0818 -0.3209 0.084 Uiso 1 1 calc R . . . .
C6'' C 0.2321(8) 1.2778(8) -0.5394(3) 0.103(2) Uani 1 1 d . . . . .
H6'A H 0.3282 1.2226 -0.5370 0.124 Uiso 1 1 calc R . . . .
H6'B H 0.1925 1.2613 -0.5790 0.124 Uiso 1 1 calc R . . . .
C2'' C 0.2540(6) 1.3417(6) -0.3916(3) 0.0769(19) Uani 1 1 d . . . . .
H2'C H 0.1673 1.4140 -0.3949 0.092 Uiso 1 1 calc R . . . .
H2'D H 0.2855 1.3245 -0.3442 0.092 Uiso 1 1 calc R . . . .
C15 C 0.2587(5) 0.5684(6) 0.2140(3) 0.0758(19) Uani 1 1 d . . . . .
H15 H 0.2048 0.6509 0.2307 0.091 Uiso 1 1 calc R . . . .
C3'' C 0.3573(7) 1.3903(8) -0.4393(4) 0.103(3) Uani 1 1 d . . . . .
H3'A H 0.4347 1.3123 -0.4458 0.124 Uiso 1 1 calc R . . . .
H3'B H 0.3922 1.4468 -0.4165 0.124 Uiso 1 1 calc R . . . .
C3' C -0.4107(6) 0.7741(7) 0.0678(3) 0.087(2) Uani 1 1 d . . . . .
H3'C H -0.5016 0.8386 0.0704 0.104 Uiso 1 1 calc R . . . .
H3'D H -0.4220 0.6987 0.0500 0.104 Uiso 1 1 calc R . . . .
C4'' C 0.3082(9) 1.4692(8) -0.5104(5) 0.121(3) Uani 1 1 d . . . . .
H4'A H 0.2524 1.5590 -0.5042 0.145 Uiso 1 1 calc R . . . .
H4'B H 0.3896 1.4801 -0.5379 0.145 Uiso 1 1 calc R . . . .
C6' C -0.1471(7) 0.5521(7) 0.0902(4) 0.104(2) Uani 1 1 d . . . . .
H6'C H -0.0687 0.4761 0.1079 0.125 Uiso 1 1 calc R . . . .
H6'D H -0.2024 0.5192 0.0637 0.125 Uiso 1 1 calc R . . . .
C5' C -0.2333(8) 0.6013(9) 0.1512(4) 0.112(3) Uani 1 1 d . . . . .
H5'A H -0.2661 0.5274 0.1768 0.134 Uiso 1 1 calc R . . . .
H5'B H -0.1720 0.6180 0.1816 0.134 Uiso 1 1 calc R . . . .
C4' C -0.3556(8) 0.7238(9) 0.1391(4) 0.106(3) Uani 1 1 d . . . . .
H4'C H -0.4302 0.7054 0.1700 0.127 Uiso 1 1 calc R . . . .
H4'D H -0.3316 0.7968 0.1534 0.127 Uiso 1 1 calc R . . . .
C5'' C 0.2292(9) 1.4210(9) -0.5527(4) 0.130(3) Uani 1 1 d . . . . .
H5'C H 0.2592 1.4430 -0.6008 0.156 Uiso 1 1 calc R . . . .
H5'D H 0.1330 1.4741 -0.5492 0.156 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
Cl6 C16 1.727(5) . ?
Cl4 C16 1.757(5) . ?
Cl5 C16 1.709(6) . ?
Cl2 C15 1.737(6) . ?
N10A C10 1.468(5) . ?
N10A C14D 1.475(5) . ?
N10A C10B 1.478(5) . ?
N9 C10 1.449(5) . ?
N9 C8 1.464(5) . ?
N9 C1'' 1.471(5) . ?
Cl3 C15 1.733(6) . ?
N3A C14E 1.473(5) . ?
N3A C3B 1.469(5) . ?
N3A C3 1.472(5) . ?
Cl1 C15 1.731(6) . ?
N14B C14E 1.441(5) . ?
N14B C14A 1.481(5) . ?
N14B C1 1.437(5) . ?
N7B C14D 1.454(5) . ?
N7B C8 1.445(5) . ?
N7B C7A 1.487(6) . ?
N2 C3 1.448(6) . ?
N2 C1 1.457(6) . ?
N2 C1' 1.469(5) . ?
C14E C14D 1.498(6) . ?
C10B C14A 1.517(6) . ?
C10B C11 1.528(6) . ?
C14A C14 1.532(6) . ?
C3B C7A 1.505(6) . ?
C3B C4 1.538(6) . ?
C1'' C7'' 1.531(7) . ?
C1'' C2'' 1.531(7) . ?
C7A C7 1.524(6) . ?
C7 C6 1.532(7) . ?
C1' C7' 1.527(7) . ?
C1' C2' 1.530(7) . ?
C11 C12 1.513(6) . ?
C14 C13 1.528(6) . ?
C7' C6' 1.501(7) . ?
C13 C12 1.514(6) . ?
C7'' C6'' 1.529(8) . ?
C6 C5 1.514(7) . ?
C4 C5 1.524(6) . ?
C2' C3' 1.519(7) . ?
C6'' C5'' 1.471(10) . ?
C2'' C3'' 1.483(8) . ?
C3'' C4'' 1.508(9) . ?
C3' C4' 1.481(8) . ?
C4'' C5'' 1.452(10) . ?
C6' C5' 1.502(10) . ?
C5' C4' 1.488(9) . ?

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
Cl6 C16 Cl4 109.4(3) . . ?
Cl5 C16 Cl6 112.1(3) . . ?
Cl5 C16 Cl4 110.3(3) . . ?
C10 N10A C14D 107.4(3) . . ?
C10 N10A C10B 111.2(3) . . ?
C14D N10A C10B 109.6(3) . . ?
C10 N9 C8 108.6(4) . . ?
C10 N9 C1'' 112.4(3) . . ?
C8 N9 C1'' 114.1(3) . . ?
C3B N3A C14E 109.1(3) . . ?
C3B N3A C3 110.8(3) . . ?
C3 N3A C14E 107.9(4) . . ?
C14E N14B C14A 111.3(3) . . ?
C1 N14B C14E 108.1(3) . . ?
C1 N14B C14A 116.8(4) . . ?
C14D N7B C7A 112.0(4) . . ?
C8 N7B C14D 108.3(3) . . ?
C8 N7B C7A 116.1(4) . . ?
C3 N2 C1 109.4(4) . . ?
C3 N2 C1' 112.5(3) . . ?
C1 N2 C1' 115.3(4) . . ?
N3A C14E C14D 112.7(4) . . ?
N14B C14E N3A 111.9(4) . . ?
N14B C14E C14D 110.5(3) . . ?
N9 C10 N10A 110.1(3) . . ?
N10A C14D C14E 112.4(3) . . ?
N7B C14D N10A 112.1(4) . . ?
N7B C14D C14E 110.4(3) . . ?
N10A C10B C14A 110.3(3) . . ?
N10A C10B C11 112.2(4) . . ?
C14A C10B C11 111.1(4) . . ?
N14B C14A C10B 108.1(3) . . ?
N14B C14A C14 110.3(4) . . ?
C10B C14A C14 110.7(3) . . ?
N3A C3B C7A 111.2(3) . . ?
N3A C3B C4 111.0(4) . . ?
C7A C3B C4 109.5(4) . . ?
N7B C8 N9 111.5(3) . . ?
N2 C3 N3A 112.0(3) . . ?
N9 C1'' C7'' 108.2(4) . . ?
N9 C1'' C2'' 115.9(4) . . ?
C2'' C1'' C7'' 114.9(5) . . ?
N7B C7A C3B 109.3(4) . . ?
N7B C7A C7 110.7(4) . . ?
C3B C7A C7 111.6(4) . . ?
N14B C1 N2 111.0(4) . . ?
C7A C7 C6 111.9(4) . . ?
N2 C1' C7' 109.7(4) . . ?
N2 C1' C2' 115.4(4) . . ?
C7' C1' C2' 111.6(5) . . ?
C12 C11 C10B 111.6(4) . . ?
C13 C14 C14A 112.2(4) . . ?
C6' C7' C1' 115.6(5) . . ?
C12 C13 C14 111.0(4) . . ?
C6'' C7'' C1'' 116.2(5) . . ?
C11 C12 C13 110.4(4) . . ?
C5 C6 C7 110.5(5) . . ?
C5 C4 C3B 111.8(4) . . ?
C3' C2' C1' 117.1(5) . . ?
C6 C5 C4 110.7(4) . . ?
C5'' C6'' C7'' 116.0(7) . . ?
C3'' C2'' C1'' 116.4(6) . . ?
Cl3 C15 Cl2 110.1(3) . . ?
Cl1 C15 Cl2 111.1(4) . . ?
Cl1 C15 Cl3 110.2(3) . . ?
C2'' C3'' C4'' 116.9(6) . . ?
C4' C3' C2' 114.2(5) . . ?
C5'' C4'' C3'' 121.1(7) . . ?
C7' C6' C5' 115.1(7) . . ?
C4' C5' C6' 119.9(6) . . ?
C3' C4' C5' 118.6(6) . . ?
C4'' C5'' C6'' 120.9(7) . . ?

