# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_4CzCNPy_19srv222
_database_code_depnum_ccdc_archive 'CCDC 2022458'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_audit_creation_date             2019-09-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.125(C H2 Cl2), C54 H32 N6'
_chemical_formula_sum            'C55.12 H34.25 Cl2.25 N6'
_chemical_formula_weight         860.40
_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'

_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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0191(10)
_cell_length_b                   17.6599(14)
_cell_length_c                   17.6613(14)
_cell_angle_alpha                93.434(3)
_cell_angle_beta                 97.217(3)
_cell_angle_gamma                97.245(3)
_cell_volume                     4290.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      22.38
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;    
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0590 before and 0.0484 after correction. 
The Ratio of minimum to maximum transmission is 0.9522. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1781
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78470
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.002
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13288
_reflns_number_total             19689
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.38A (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0091(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1166
_refine_ls_number_reflns         19689
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0877
_refine_ls_restrained_S_all      1.040
_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)+(0.1300P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2342
_refine_ls_wR_factor_ref         0.2606
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5919(15)
 0.4081(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 Cl5-C3S \\sim Cl6-C3S
 with sigma of 0.003
 Cl1-C1S \\sim Cl2-C1S \\sim Cl4-C2S \\sim Cl3-C2S \\sim Cl7-C4S
 with sigma of 0.003
4. Others
 Fixed Sof: Cl3(0.5) Cl4(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) Cl5(0.5) Cl6(0.5)
 C3S(0.5) H3SA(0.5) H3SB(0.5) Cl7(0.5) C4S(0.25) H4SA(0.25) H4SB(0.25)
 Fixed Uiso: C4S(0.06)
5.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29),
  C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40),
 C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52),
  C53(H53), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), C14A(H14A), C15A(H15A),
 C16A(H16A), C17A(H17A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A),
 C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C32A(H32A), C33A(H33A),
 C34A(H34A), C35A(H35A), C38A(H38A), C39A(H39A), C40A(H40A), C41A(H41A),
 C44A(H44A), C45A(H45A), C46A(H46A), C47A(H47A), C50A(H50A), C51A(H51A),
 C52A(H52A), C53A(H53A)
;
_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
Cl1 Cl 0.5096(2) 0.58948(18) 0.07165(15) 0.1117(9) Uani 1 1 d D . . . .
Cl2 Cl 0.4956(2) 0.73247(17) 0.01028(16) 0.1042(8) Uani 1 1 d D . . . .
C1S C 0.4816(9) 0.6350(3) -0.0100(4) 0.111(4) Uani 1 1 d D . . . .
H1SA H 0.413768 0.616701 -0.032560 0.133 Uiso 1 1 calc R . . . .
H1SB H 0.524608 0.622314 -0.047945 0.133 Uiso 1 1 calc R . . . .
Cl3 Cl 0.5045(2) 1.1091(2) 0.0847(2) 0.0624(9) Uani 0.5 1 d D . P . .
Cl4 Cl 0.5095(2) 1.04193(18) 0.2268(2) 0.0540(8) Uani 0.5 1 d D . P . .
C2S C 0.4949(11) 1.0247(5) 0.1289(3) 0.068(4) Uiso 0.5 1 d D . P . .
H2SA H 0.430349 0.994934 0.111478 0.081 Uiso 0.5 1 calc R . P . .
H2SB H 0.544839 0.993854 0.114290 0.081 Uiso 0.5 1 calc R . P . .
Cl5 Cl 0.5054(2) -0.0405(2) 0.3853(2) 0.0581(9) Uani 0.5 1 d D . P A -1
Cl6 Cl 0.4842(5) 0.0213(4) 0.5418(5) 0.124(2) Uani 0.5 1 d D . P A -1
C3S C 0.4850(12) -0.0489(9) 0.4752(4) 0.051(4) Uiso 0.5 1 d D . P A -1
H3SA H 0.420881 -0.080639 0.471822 0.062 Uiso 0.5 1 calc R . P A -1
H3SB H 0.533143 -0.080702 0.497348 0.062 Uiso 0.5 1 calc R . P A -1
Cl7 Cl 0.4968(2) 0.5714(2) 0.54693(18) 0.0554(8) Uani 0.5 1 d D . P . .
C4S C 0.490(2) 0.5067(12) 0.4689(10) 0.060 Uiso 0.25 1 d D . P B 1
H4SA H 0.423525 0.508256 0.442684 0.072 Uiso 0.25 1 calc R . P B 1
H4SB H 0.533410 0.534180 0.436579 0.072 Uiso 0.25 1 calc R . P B 1
N1 N 0.5077(3) 0.2894(2) 0.1969(2) 0.0266(8) Uani 1 1 d . . . . .
N2 N 0.6759(3) 0.3065(2) 0.2081(2) 0.0263(8) Uani 1 1 d . . . . .
N3 N 0.6847(3) 0.2747(2) 0.3666(2) 0.0237(8) Uani 1 1 d . . . . .
N4 N 0.5081(3) 0.2280(2) 0.4909(3) 0.0372(10) Uani 1 1 d . . . . .
N5 N 0.3309(2) 0.2353(2) 0.3280(2) 0.0234(8) Uani 1 1 d . . . . .
N6 N 0.3396(3) 0.2665(2) 0.1700(2) 0.0253(8) Uani 1 1 d . . . . .
C1 C 0.5908(3) 0.2876(3) 0.2412(3) 0.0233(9) Uani 1 1 d . . . . .
C2 C 0.5954(3) 0.2690(2) 0.3172(3) 0.0231(9) Uani 1 1 d . . . . .
C3 C 0.5079(3) 0.2495(2) 0.3440(3) 0.0253(10) Uani 1 1 d . . . . .
C4 C 0.4203(3) 0.2492(2) 0.2980(3) 0.0216(9) Uani 1 1 d . . . . .
C5 C 0.4247(3) 0.2687(2) 0.2230(2) 0.0217(9) Uani 1 1 d . . . . .
C6 C 0.5082(3) 0.2366(3) 0.4272(3) 0.0279(10) Uani 1 1 d . . . . .
C7 C 0.7480(3) 0.2578(3) 0.2039(3) 0.0282(10) Uani 1 1 d . . . . .
C8 C 0.7428(4) 0.1816(3) 0.2179(3) 0.0345(12) Uani 1 1 d . . . . .
H8 H 0.686457 0.154275 0.233168 0.041 Uiso 1 1 calc R . . . .
C9 C 0.8248(4) 0.1470(3) 0.2085(3) 0.0434(14) Uani 1 1 d . . . . .
H9 H 0.825474 0.095059 0.219705 0.052 Uiso 1 1 calc R . . . .
C10 C 0.9046(4) 0.1854(4) 0.1836(4) 0.0527(17) Uani 1 1 d . . . . .
H10 H 0.958666 0.159484 0.176943 0.063 Uiso 1 1 calc R . . . .
C11 C 0.9078(4) 0.2618(4) 0.1679(3) 0.0421(13) Uani 1 1 d . . . . .
H11 H 0.963013 0.288179 0.150162 0.050 Uiso 1 1 calc R . . . .
C12 C 0.8286(3) 0.2983(3) 0.1787(3) 0.0313(11) Uani 1 1 d . . . . .
C13 C 0.8053(4) 0.3748(3) 0.1669(3) 0.0314(11) Uani 1 1 d . . . . .
C14 C 0.8570(4) 0.4406(3) 0.1449(3) 0.0411(13) Uani 1 1 d . . . . .
H14 H 0.921252 0.440168 0.133146 0.049 Uiso 1 1 calc R . . . .
C15 C 0.8139(5) 0.5064(4) 0.1404(3) 0.0506(16) Uani 1 1 d . . . . .
H15 H 0.847875 0.551344 0.124287 0.061 Uiso 1 1 calc R . . . .
C16 C 0.7205(4) 0.5072(3) 0.1593(3) 0.0436(14) Uani 1 1 d . . . . .
H16 H 0.692884 0.553584 0.157627 0.052 Uiso 1 1 calc R . . . .
C17 C 0.6662(4) 0.4424(3) 0.1806(3) 0.0343(11) Uani 1 1 d . . . . .
H17 H 0.602011 0.443143 0.192326 0.041 Uiso 1 1 calc R . . . .
C18 C 0.7101(3) 0.3775(3) 0.1839(3) 0.0280(10) Uani 1 1 d . . . . .
C19 C 0.7336(3) 0.2148(3) 0.3912(3) 0.0264(10) Uani 1 1 d . . . . .
C20 C 0.6975(4) 0.1374(3) 0.3912(3) 0.0342(12) Uani 1 1 d . . . . .
H20 H 0.631014 0.119035 0.374883 0.041 Uiso 1 1 calc R . . . .
C21 C 0.7634(4) 0.0882(3) 0.4161(3) 0.0384(12) Uani 1 1 d . . . . .
H21 H 0.741614 0.035082 0.416659 0.046 Uiso 1 1 calc R . . . .
C22 C 0.8616(4) 0.1160(3) 0.4404(3) 0.0378(13) Uani 1 1 d . . . . .
H22 H 0.904837 0.081494 0.457901 0.045 Uiso 1 1 calc R . . . .
C23 C 0.8962(4) 0.1919(3) 0.4394(3) 0.0377(12) Uani 1 1 d . . . . .
H23 H 0.962870 0.209948 0.455232 0.045 Uiso 1 1 calc R . . . .
C24 C 0.8311(3) 0.2429(3) 0.4145(3) 0.0270(10) Uani 1 1 d . . . . .
C25 C 0.8433(3) 0.3242(3) 0.4050(3) 0.0271(10) Uani 1 1 d . . . . .
C26 C 0.9196(4) 0.3830(3) 0.4205(3) 0.0353(12) Uani 1 1 d . . . . .
H26 H 0.982126 0.373000 0.441464 0.042 Uiso 1 1 calc R . . . .
C27 C 0.9036(4) 0.4565(3) 0.4052(3) 0.0379(12) Uani 1 1 d . . . . .
H27 H 0.956310 0.496754 0.414599 0.045 Uiso 1 1 calc R . . . .
C28 C 0.8123(4) 0.4729(3) 0.3765(3) 0.0376(12) Uani 1 1 d . . . . .
H28 H 0.803390 0.524161 0.367225 0.045 Uiso 1 1 calc R . . . .
C29 C 0.7343(4) 0.4155(3) 0.3613(3) 0.0309(11) Uani 1 1 d . . . . .
H29 H 0.671246 0.425946 0.342189 0.037 Uiso 1 1 calc R . . . .
C30 C 0.7524(3) 0.3418(3) 0.3753(2) 0.0227(9) Uani 1 1 d . . . . .
C31 C 0.2838(3) 0.1635(3) 0.3430(3) 0.0273(10) Uani 1 1 d . . . . .
C32 C 0.3219(4) 0.0957(3) 0.3546(3) 0.0314(11) Uani 1 1 d . . . . .
H32 H 0.389370 0.093267 0.355591 0.038 Uiso 1 1 calc R . . . .
C33 C 0.2589(4) 0.0322(3) 0.3646(4) 0.0456(14) Uani 1 1 d . . . . .
H33 H 0.282691 -0.015282 0.371419 0.055 Uiso 1 1 calc R . . . .
C34 C 0.1586(4) 0.0366(3) 0.3649(4) 0.0477(15) Uani 1 1 d . . . . .
H34 H 0.116309 -0.007695 0.373089 0.057 Uiso 1 1 calc R . . . .
C35 C 0.1223(4) 0.1034(3) 0.3537(4) 0.0428(14) Uani 1 1 d . . . . .
H35 H 0.055028 0.105787 0.353855 0.051 Uiso 1 1 calc R . . . .
C36 C 0.1844(3) 0.1685(3) 0.3418(3) 0.0289(10) Uani 1 1 d . . . . .
C37 C 0.1698(3) 0.2468(3) 0.3258(3) 0.0297(11) Uani 1 1 d . . . . .
C38 C 0.0895(4) 0.2869(4) 0.3182(3) 0.0421(14) Uani 1 1 d . . . . .
H38 H 0.026873 0.261955 0.323703 0.051 Uiso 1 1 calc R . . . .
C39 C 0.1020(5) 0.3619(4) 0.3030(3) 0.0492(16) Uani 1 1 d . . . . .
H39 H 0.047271 0.388643 0.295610 0.059 Uiso 1 1 calc R . . . .
C40 C 0.1940(5) 0.3999(3) 0.2980(3) 0.0479(15) Uani 1 1 d . . . . .
H40 H 0.201215 0.452701 0.289210 0.057 Uiso 1 1 calc R . . . .
C41 C 0.2742(4) 0.3626(3) 0.3055(3) 0.0322(11) Uani 1 1 d . . . . .
H41 H 0.337078 0.388476 0.302251 0.039 Uiso 1 1 calc R . . . .
C42 C 0.2598(3) 0.2859(3) 0.3178(3) 0.0279(10) Uani 1 1 d . . . . .
C43 C 0.2688(3) 0.2028(3) 0.1505(3) 0.0276(10) Uani 1 1 d . . . . .
C44 C 0.2735(4) 0.1274(3) 0.1675(3) 0.0368(12) Uani 1 1 d . . . . .
H44 H 0.329488 0.112937 0.195967 0.044 Uiso 1 1 calc R . . . .
C45 C 0.1940(4) 0.0751(3) 0.1414(3) 0.0398(13) Uani 1 1 d . . . . .
H45 H 0.194002 0.023082 0.152451 0.048 Uiso 1 1 calc R . . . .
C46 C 0.1125(4) 0.0974(4) 0.0985(4) 0.0487(15) Uani 1 1 d . . . . .
H46 H 0.057256 0.060515 0.082020 0.058 Uiso 1 1 calc R . . . .
C47 C 0.1110(3) 0.1705(3) 0.0802(3) 0.0368(12) Uani 1 1 d . . . . .
H47 H 0.056158 0.184357 0.049565 0.044 Uiso 1 1 calc R . . . .
C48 C 0.1897(3) 0.2247(3) 0.1062(3) 0.0280(10) Uani 1 1 d . . . . .
C49 C 0.2108(4) 0.3054(3) 0.0977(3) 0.0311(11) Uani 1 1 d . . . . .
C50 C 0.1604(4) 0.3600(4) 0.0623(3) 0.0474(15) Uani 1 1 d . . . . .
H50 H 0.096624 0.345564 0.036235 0.057 Uiso 1 1 calc R . . . .
C51 C 0.2032(5) 0.4344(4) 0.0654(3) 0.0503(16) Uani 1 1 d . . . . .
H51 H 0.169673 0.471199 0.040005 0.060 Uiso 1 1 calc R . . . .
C52 C 0.2956(5) 0.4566(3) 0.1057(3) 0.0468(15) Uani 1 1 d . . . . .
H52 H 0.323119 0.508881 0.108845 0.056 Uiso 1 1 calc R . . . .
C53 C 0.3480(4) 0.4041(3) 0.1411(3) 0.0380(12) Uani 1 1 d . . . . .
H53 H 0.411426 0.419343 0.167652 0.046 Uiso 1 1 calc R . . . .
C54 C 0.3057(4) 0.3297(3) 0.1365(3) 0.0281(10) Uani 1 1 d . . . . .
N1A N 0.4963(3) 0.8386(3) 0.2197(3) 0.0379(11) Uani 1 1 d . . . . .
N2A N 0.3263(3) 0.8277(3) 0.2107(3) 0.0340(10) Uani 1 1 d . . . . .
N3A N 0.3219(3) 0.6686(2) 0.2343(2) 0.0294(9) Uani 1 1 d . . . . .
N4A N 0.4996(4) 0.5405(3) 0.2736(3) 0.0457(12) Uani 1 1 d . . . . .
N5A N 0.6721(3) 0.7051(2) 0.2721(2) 0.0299(9) Uani 1 1 d . . . . .
N6A N 0.6663(3) 0.8642(2) 0.2464(3) 0.0344(10) Uani 1 1 d . . . . .
C1A C 0.4122(3) 0.7934(3) 0.2210(3) 0.0304(11) Uani 1 1 d . . . . .
C2A C 0.4085(3) 0.7170(3) 0.2370(3) 0.0294(11) Uani 1 1 d . . . . .
C3A C 0.4965(3) 0.6877(3) 0.2542(3) 0.0264(10) Uani 1 1 d . . . . .
C4A C 0.5836(3) 0.7353(3) 0.2562(3) 0.0306(11) Uani 1 1 d . . . . .
C5A C 0.5802(3) 0.8121(3) 0.2390(3) 0.0350(12) Uani 1 1 d . . . . .
C6A C 0.4970(4) 0.6047(3) 0.2635(3) 0.0389(12) Uani 1 1 d . . . . .
C7A C 0.2614(3) 0.8260(3) 0.2643(3) 0.0333(12) Uani 1 1 d . . . . .
C8A C 0.2779(4) 0.8128(3) 0.3420(3) 0.0339(12) Uani 1 1 d . . . . .
H8A H 0.339928 0.803848 0.365240 0.041 Uiso 1 1 calc R . . . .
C9A C 0.2018(4) 0.8131(3) 0.3830(3) 0.0375(12) Uani 1 1 d . . . . .
H9A H 0.210181 0.802078 0.435250 0.045 Uiso 1 1 calc R . . . .
C10A C 0.1097(4) 0.8296(3) 0.3488(3) 0.0411(13) Uani 1 1 d . . . . .
H10A H 0.057727 0.830186 0.378488 0.049 Uiso 1 1 calc R . . . .
C11A C 0.0963(4) 0.8443(3) 0.2749(3) 0.0369(13) Uani 1 1 d . . . . .
H11A H 0.034979 0.855835 0.252872 0.044 Uiso 1 1 calc R . . . .
C12A C 0.1719(3) 0.8430(3) 0.2295(3) 0.0279(10) Uani 1 1 d . . . . .
C13A C 0.1824(3) 0.8564(3) 0.1511(3) 0.0321(11) Uani 1 1 d . . . . .
C14A C 0.1174(4) 0.8712(3) 0.0892(3) 0.0390(13) Uani 1 1 d . . . . .
H14A H 0.051789 0.876094 0.094401 0.047 Uiso 1 1 calc R . . . .
C15A C 0.1527(4) 0.8786(3) 0.0190(4) 0.0473(16) Uani 1 1 d . . . . .
H15A H 0.109813 0.888263 -0.024265 0.057 Uiso 1 1 calc R . . . .
C16A C 0.2488(4) 0.8721(3) 0.0107(3) 0.0442(14) Uani 1 1 d . . . . .
H16A H 0.270652 0.879002 -0.037502 0.053 Uiso 1 1 calc R . . . .
C17A C 0.3134(4) 0.8557(3) 0.0722(3) 0.0435(14) Uani 1 1 d . . . . .
H17A H 0.378799 0.850271 0.066707 0.052 Uiso 1 1 calc R . . . .
C18A C 0.2791(4) 0.8476(3) 0.1409(3) 0.0324(11) Uani 1 1 d . . . . .
C19A C 0.2827(3) 0.6387(3) 0.2981(3) 0.0293(10) Uani 1 1 d . . . . .
C20A C 0.3264(4) 0.6386(3) 0.3723(3) 0.0395(13) Uani 1 1 d . . . . .
H20A H 0.392830 0.658425 0.386955 0.047 Uiso 1 1 calc R . . . .
C21A C 0.2698(5) 0.6084(4) 0.4246(4) 0.0546(17) Uani 1 1 d . . . . .
H21A H 0.298120 0.607164 0.476173 0.066 Uiso 1 1 calc R . . . .
C22A C 0.1729(6) 0.5800(4) 0.4039(4) 0.0586(19) Uani 1 1 d . . . . .
H22A H 0.135430 0.559907 0.441149 0.070 Uiso 1 1 calc R . . . .
C23A C 0.1299(5) 0.5808(3) 0.3276(4) 0.0561(18) Uani 1 1 d . . . . .
H23A H 0.063277 0.561725 0.313192 0.067 Uiso 1 1 calc R . . . .
C24A C 0.1849(4) 0.6094(3) 0.2743(3) 0.0346(12) Uani 1 1 d . . . . .
C25A C 0.1645(3) 0.6178(3) 0.1939(3) 0.0294(11) Uani 1 1 d . . . . .
C26A C 0.0835(4) 0.5962(3) 0.1395(4) 0.0423(15) Uani 1 1 d . . . . .
H26A H 0.025610 0.570065 0.153534 0.051 Uiso 1 1 calc R . . . .
C27A C 0.0884(4) 0.6131(3) 0.0648(4) 0.0521(18) Uani 1 1 d . . . . .
H27A H 0.032715 0.599708 0.027636 0.063 Uiso 1 1 calc R . . . .
C28A C 0.1730(4) 0.6494(3) 0.0427(3) 0.0410(13) Uani 1 1 d . . . . .
H28A H 0.174431 0.659656 -0.009404 0.049 Uiso 1 1 calc R . . . .
C29A C 0.2553(4) 0.6709(3) 0.0952(3) 0.0357(12) Uani 1 1 d . . . . .
H29A H 0.313739 0.695239 0.080358 0.043 Uiso 1 1 calc R . . . .
C30A C 0.2484(4) 0.6551(3) 0.1713(3) 0.0313(11) Uani 1 1 d . . . . .
C31A C 0.7114(3) 0.6875(3) 0.3456(3) 0.0269(10) Uani 1 1 d . . . . .
C32A C 0.6648(4) 0.6767(3) 0.4092(3) 0.0375(12) Uani 1 1 d . . . . .
H32A H 0.596853 0.677481 0.407207 0.045 Uiso 1 1 calc R . . . .
C33A C 0.7224(4) 0.6647(3) 0.4766(3) 0.0443(14) Uani 1 1 d . . . . .
H33A H 0.693873 0.658078 0.522191 0.053 Uiso 1 1 calc R . . . .
C34A C 0.8213(4) 0.6622(3) 0.4776(3) 0.0453(14) Uani 1 1 d . . . . .
H34A H 0.858833 0.652947 0.523925 0.054 Uiso 1 1 calc R . . . .
C35A C 0.8659(4) 0.6726(3) 0.4141(3) 0.0378(12) Uani 1 1 d . . . . .
H35A H 0.933802 0.671656 0.416160 0.045 Uiso 1 1 calc R . . . .
C36A C 0.8103(3) 0.6847(3) 0.3464(3) 0.0292(11) Uani 1 1 d . . . . .
C37A C 0.8329(3) 0.6995(3) 0.2707(3) 0.0297(11) Uani 1 1 d . . . . .
C38A C 0.9180(4) 0.7037(3) 0.2357(3) 0.0365(12) Uani 1 1 d . . . . .
H38A H 0.977542 0.694630 0.263516 0.044 Uiso 1 1 calc R . . . .
C39A C 0.9138(4) 0.7208(3) 0.1617(3) 0.0382(12) Uani 1 1 d . . . . .
H39A H 0.971659 0.724924 0.138634 0.046 Uiso 1 1 calc R . . . .
C40A C 0.8271(4) 0.7327(3) 0.1180(3) 0.0394(12) Uani 1 1 d . . . . .
H40A H 0.826912 0.743425 0.065932 0.047 Uiso 1 1 calc R . . . .
C41A C 0.7421(4) 0.7289(3) 0.1501(3) 0.0338(11) Uani 1 1 d . . . . .
H41A H 0.682680 0.736616 0.121276 0.041 Uiso 1 1 calc R . . . .
C42A C 0.7473(3) 0.7129(3) 0.2277(3) 0.0264(10) Uani 1 1 d . . . . .
C43A C 0.7312(3) 0.8761(3) 0.3156(4) 0.0367(13) Uani 1 1 d . . . . .
C44A C 0.7153(4) 0.8591(3) 0.3877(3) 0.0366(12) Uani 1 1 d . . . . .
H44A H 0.653362 0.836374 0.397418 0.044 Uiso 1 1 calc R . . . .
C45A C 0.7919(4) 0.8758(3) 0.4465(4) 0.0500(15) Uani 1 1 d . . . . .
H45A H 0.783246 0.863209 0.496984 0.060 Uiso 1 1 calc R . . . .
C46A C 0.8830(4) 0.9116(3) 0.4314(5) 0.0520(17) Uani 1 1 d . . . . .
H46A H 0.935234 0.922924 0.471945 0.062 Uiso 1 1 calc R . . . .
C47A C 0.8962(4) 0.9297(3) 0.3608(5) 0.0517(18) Uani 1 1 d . . . . .
H47A H 0.957465 0.954546 0.351792 0.062 Uiso 1 1 calc R . . . .
C48A C 0.8205(4) 0.9123(3) 0.2994(4) 0.0403(14) Uani 1 1 d . . . . .
C49A C 0.8096(4) 0.9238(3) 0.2178(4) 0.0449(15) Uani 1 1 d . . . . .
C50A C 0.8720(5) 0.9520(3) 0.1702(4) 0.0524(17) Uani 1 1 d . . . . .
H50A H 0.937381 0.971320 0.189569 0.063 Uiso 1 1 calc R . . . .
C51A C 0.8390(6) 0.9521(4) 0.0931(5) 0.066(2) Uani 1 1 d . . . . .
H51A H 0.882675 0.971498 0.059678 0.079 Uiso 1 1 calc R . . . .
C52A C 0.7439(6) 0.9246(4) 0.0631(4) 0.0604(19) Uani 1 1 d . . . . .
H52A H 0.723338 0.926753 0.010063 0.072 Uiso 1 1 calc R . . . .
C53A C 0.6782(5) 0.8941(4) 0.1095(4) 0.0548(17) Uani 1 1 d . . . . .
H53A H 0.613095 0.874213 0.089639 0.066 Uiso 1 1 calc R . . . .
C54A C 0.7134(4) 0.8943(3) 0.1871(4) 0.0400(13) Uani 1 1 d . . . . .


_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
Cl1 C1S 1.718(5) . ?
Cl2 C1S 1.719(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl3 C2S 1.721(5) . ?
Cl4 C2S 1.718(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
Cl5 C3S 1.661(8) . ?
Cl6 C3S 1.659(8) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
Cl7 C4S 1.432(19) 2_666 ?
Cl7 C4S 1.722(5) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
N1 C1 1.325(6) . ?
N1 C5 1.321(6) . ?
N2 C1 1.404(6) . ?
N2 C7 1.413(6) . ?
N2 C18 1.397(6) . ?
N3 C2 1.421(5) . ?
N3 C19 1.394(6) . ?
N3 C30 1.409(6) . ?
N4 C6 1.146(7) . ?
N5 C4 1.421(6) . ?
N5 C31 1.410(6) . ?
N5 C42 1.422(5) . ?
N6 C5 1.417(5) . ?
N6 C43 1.398(6) . ?
N6 C54 1.401(6) . ?
C1 C2 1.397(7) . ?
C2 C3 1.381(6) . ?
C3 C4 1.384(6) . ?
C3 C6 1.500(7) . ?
C4 C5 1.395(6) . ?
C7 C8 1.377(7) . ?
C7 C12 1.396(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(7) . ?
C12 C13 1.452(7) . ?
C13 C14 1.393(7) . ?
C13 C18 1.409(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(7) . ?
C19 C20 1.396(7) . ?
C19 C24 1.396(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.406(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.368(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.411(7) . ?
C24 C25 1.447(7) . ?
C25 C26 1.381(7) . ?
C25 C30 1.396(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(7) . ?
C31 C32 1.388(7) . ?
C31 C36 1.405(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.371(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.419(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.358(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(7) . ?
C36 C37 1.462(7) . ?
C37 C38 1.400(7) . ?
C37 C42 1.387(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.362(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.370(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(7) . ?
C43 C44 1.389(7) . ?
C43 C48 1.385(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.367(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.404(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.350(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(7) . ?
C48 C49 1.439(7) . ?
C49 C50 1.397(7) . ?
C49 C54 1.420(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.369(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.394(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.385(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.365(7) . ?
N1A C1A 1.342(6) . ?
N1A C5A 1.332(6) . ?
N2A C1A 1.412(6) . ?
N2A C7A 1.392(7) . ?
N2A C18A 1.409(6) . ?
N3A C2A 1.388(6) . ?
N3A C19A 1.415(6) . ?
N3A C30A 1.405(6) . ?
N4A C6A 1.163(7) . ?
N5A C4A 1.414(6) . ?
N5A C31A 1.415(6) . ?
N5A C42A 1.388(6) . ?
N6A C5A 1.409(7) . ?
N6A C43A 1.416(7) . ?
N6A C54A 1.403(7) . ?
C1A C2A 1.390(7) . ?
C2A C3A 1.404(6) . ?
C3A C4A 1.387(6) . ?
C3A C6A 1.484(7) . ?
C4A C5A 1.414(8) . ?
C7A C8A 1.401(8) . ?
C7A C12A 1.402(7) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.364(7) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.427(8) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.341(8) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.409(7) . ?
C12A C13A 1.442(8) . ?
C13A C14A 1.392(7) . ?
C13A C18A 1.415(7) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.398(9) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.391(9) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.393(7) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.369(8) . ?
C19A C20A 1.377(8) . ?
C19A C24A 1.405(7) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.379(8) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.383(10) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.407(10) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.371(8) . ?
C24A C25A 1.433(8) . ?
C25A C26A 1.390(7) . ?
C25A C30A 1.389(7) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.378(10) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.386(9) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.384(7) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.402(8) . ?
C31A C32A 1.380(7) . ?
C31A C36A 1.391(7) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.396(8) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.390(8) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.362(9) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.386(7) . ?
C36A C37A 1.443(7) . ?
C37A C38A 1.407(7) . ?
C37A C42A 1.392(7) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.354(8) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.402(8) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.378(7) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.411(7) . ?
C43A C44A 1.365(8) . ?
C43A C48A 1.402(7) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.386(8) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.416(9) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.336(10) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.409(9) . ?
C48A C49A 1.460(9) . ?
C49A C50A 1.359(8) . ?
C49A C54A 1.411(8) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.382(11) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.386(11) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.388(9) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.396(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
Cl1 C1S Cl2 110.6(5) . . ?
Cl1 C1S H1SA 109.5 . . ?
Cl1 C1S H1SB 109.5 . . ?
Cl2 C1S H1SA 109.5 . . ?
Cl2 C1S H1SB 109.5 . . ?
H1SA C1S H1SB 108.1 . . ?
Cl3 C2S H2SA 109.4 . . ?
Cl3 C2S H2SB 109.4 . . ?
Cl4 C2S Cl3 111.1(5) . . ?
Cl4 C2S H2SA 109.4 . . ?
Cl4 C2S H2SB 109.4 . . ?
H2SA C2S H2SB 108.0 . . ?
Cl5 C3S H3SA 105.5 . . ?
Cl5 C3S H3SB 105.5 . . ?
Cl6 C3S Cl5 127.3(11) . . ?
Cl6 C3S H3SA 105.5 . . ?
Cl6 C3S H3SB 105.5 . . ?
H3SA C3S H3SB 106.1 . . ?
C4S Cl7 C4S 41.3(17) 2_666 . ?
Cl7 C4S Cl7 138.7(17) 2_666 . ?
Cl7 C4S H4SA 102.4 2_666 . ?
Cl7 C4S H4SA 102.4 . . ?
Cl7 C4S H4SB 102.4 2_666 . ?
Cl7 C4S H4SB 102.4 . . ?
H4SA C4S H4SB 104.9 . . ?
C5 N1 C1 119.8(4) . . ?
C1 N2 C7 123.9(4) . . ?
C18 N2 C1 127.2(4) . . ?
C18 N2 C7 108.5(4) . . ?
C19 N3 C2 127.2(4) . . ?
C19 N3 C30 107.7(4) . . ?
C30 N3 C2 121.7(4) . . ?
C4 N5 C42 121.3(4) . . ?
C31 N5 C4 126.4(4) . . ?
C31 N5 C42 107.9(4) . . ?
C43 N6 C5 125.3(4) . . ?
C43 N6 C54 108.5(4) . . ?
C54 N6 C5 125.8(4) . . ?
N1 C1 N2 116.5(4) . . ?
N1 C1 C2 122.7(4) . . ?
C2 C1 N2 120.8(4) . . ?
C1 C2 N3 122.3(4) . . ?
C3 C2 N3 121.1(4) . . ?
C3 C2 C1 116.5(4) . . ?
C2 C3 C4 121.6(4) . . ?
C2 C3 C6 118.7(4) . . ?
C4 C3 C6 119.3(4) . . ?
C3 C4 N5 121.0(4) . . ?
C3 C4 C5 116.8(4) . . ?
C5 C4 N5 122.1(4) . . ?
N1 C5 N6 116.1(4) . . ?
N1 C5 C4 122.5(4) . . ?
C4 C5 N6 121.4(4) . . ?
N4 C6 C3 178.9(5) . . ?
C8 C7 N2 128.2(4) . . ?
C8 C7 C12 122.8(4) . . ?
C12 C7 N2 109.0(4) . . ?
C7 C8 H8 121.9 . . ?
C7 C8 C9 116.2(5) . . ?
C9 C8 H8 121.9 . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 121.9(6) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(5) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.3(5) . . ?
C12 C11 H11 120.9 . . ?
C7 C12 C13 106.7(4) . . ?
C11 C12 C7 119.6(5) . . ?
C11 C12 C13 133.7(5) . . ?
C14 C13 C12 133.3(5) . . ?
C14 C13 C18 119.0(5) . . ?
C18 C13 C12 107.7(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(5) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.3(5) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 121.7 . . ?
C18 C17 C16 116.5(5) . . ?
C18 C17 H17 121.7 . . ?
N2 C18 C13 108.2(4) . . ?
C17 C18 N2 128.8(5) . . ?
C17 C18 C13 122.9(5) . . ?
N3 C19 C20 128.6(4) . . ?
N3 C19 C24 109.0(4) . . ?
C20 C19 C24 122.3(4) . . ?
C19 C20 H20 121.4 . . ?
C19 C20 C21 117.1(5) . . ?
C21 C20 H20 121.4 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(5) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 118.9(5) . . ?
C24 C23 H23 120.5 . . ?
C19 C24 C23 119.3(4) . . ?
C19 C24 C25 107.5(4) . . ?
C23 C24 C25 133.1(4) . . ?
C26 C25 C24 135.0(5) . . ?
C26 C25 C30 118.4(5) . . ?
C30 C25 C24 106.5(4) . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.1(5) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.6(5) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.7(5) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 121.6 . . ?
C28 C29 C30 116.8(5) . . ?
C30 C29 H29 121.6 . . ?
C25 C30 N3 109.2(4) . . ?
C29 C30 N3 127.3(4) . . ?
C29 C30 C25 123.4(4) . . ?
C32 C31 N5 129.3(4) . . ?
C32 C31 C36 122.1(4) . . ?
C36 C31 N5 108.5(4) . . ?
C31 C32 H32 121.2 . . ?
C33 C32 C31 117.7(5) . . ?
C33 C32 H32 121.2 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.9(5) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(5) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(5) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C37 107.3(4) . . ?
C35 C36 C31 118.9(5) . . ?
C35 C36 C37 133.8(4) . . ?
C38 C37 C36 134.7(5) . . ?
C42 C37 C36 107.1(4) . . ?
C42 C37 C38 118.1(5) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(5) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(5) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(5) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 121.5 . . ?
C40 C41 C42 117.1(5) . . ?
C42 C41 H41 121.5 . . ?
C37 C42 N5 109.1(4) . . ?
C41 C42 N5 127.7(4) . . ?
C41 C42 C37 123.1(4) . . ?
C44 C43 N6 128.4(4) . . ?
C48 C43 N6 109.1(4) . . ?
C48 C43 C44 122.5(4) . . ?
C43 C44 H44 121.4 . . ?
C45 C44 C43 117.1(5) . . ?
C45 C44 H44 121.4 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(5) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(5) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.5(5) . . ?
C48 C47 H47 120.2 . . ?
C43 C48 C49 107.7(4) . . ?
C47 C48 C43 119.0(5) . . ?
C47 C48 C49 133.4(5) . . ?
C50 C49 C48 135.0(5) . . ?
C50 C49 C54 118.2(5) . . ?
C54 C49 C48 106.8(4) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.9(6) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.4(5) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.4(6) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 H53 121.1 . . ?
C54 C53 C52 117.8(6) . . ?
C54 C53 H53 121.1 . . ?
N6 C54 C49 107.9(4) . . ?
C53 C54 N6 129.7(5) . . ?
C53 C54 C49 122.3(5) . . ?
C5A N1A C1A 119.9(5) . . ?
C7A N2A C1A 122.6(4) . . ?
C7A N2A C18A 108.5(4) . . ?
C18A N2A C1A 126.6(5) . . ?
C2A N3A C19A 125.9(4) . . ?
C2A N3A C30A 125.2(4) . . ?
C30A N3A C19A 107.4(4) . . ?
C4A N5A C31A 124.2(4) . . ?
C42A N5A C4A 124.9(4) . . ?
C42A N5A C31A 107.5(4) . . ?
C5A N6A C43A 121.6(4) . . ?
C54A N6A C5A 127.1(5) . . ?
C54A N6A C43A 109.2(4) . . ?
N1A C1A N2A 117.2(5) . . ?
N1A C1A C2A 122.3(4) . . ?
C2A C1A N2A 120.3(4) . . ?
N3A C2A C1A 122.8(4) . . ?
N3A C2A C3A 119.1(5) . . ?
C1A C2A C3A 118.1(4) . . ?
C2A C3A C6A 120.3(4) . . ?
C4A C3A C2A 119.7(5) . . ?
C4A C3A C6A 119.8(4) . . ?
C3A C4A N5A 119.5(5) . . ?
C3A C4A C5A 118.2(4) . . ?
C5A C4A N5A 122.2(4) . . ?
N1A C5A N6A 118.0(5) . . ?
N1A C5A C4A 121.7(5) . . ?
N6A C5A C4A 120.2(4) . . ?
N4A C6A C3A 177.3(6) . . ?
N2A C7A C8A 128.5(4) . . ?
N2A C7A C12A 109.1(5) . . ?
C8A C7A C12A 122.3(5) . . ?
C7A C8A H8A 121.2 . . ?
C9A C8A C7A 117.7(5) . . ?
C9A C8A H8A 121.2 . . ?
C8A C9A H9A 119.4 . . ?
C8A C9A C10A 121.1(5) . . ?
C10A C9A H9A 119.4 . . ?
C9A C10A H10A 119.9 . . ?
C11A C10A C9A 120.2(5) . . ?
C11A C10A H10A 119.9 . . ?
C10A C11A H11A 119.5 . . ?
C10A C11A C12A 121.0(5) . . ?
C12A C11A H11A 119.5 . . ?
C7A C12A C11A 117.7(5) . . ?
C7A C12A C13A 107.2(4) . . ?
C11A C12A C13A 135.1(4) . . ?
C14A C13A C12A 132.8(5) . . ?
C14A C13A C18A 120.0(5) . . ?
C18A C13A C12A 107.1(4) . . ?
C13A C14A H14A 121.4 . . ?
C13A C14A C15A 117.2(5) . . ?
C15A C14A H14A 121.4 . . ?
C14A C15A H15A 119.0 . . ?
C16A C15A C14A 122.0(5) . . ?
C16A C15A H15A 119.0 . . ?
C15A C16A H16A 119.6 . . ?
C15A C16A C17A 120.8(6) . . ?
C17A C16A H16A 119.6 . . ?
C16A C17A H17A 121.3 . . ?
C18A C17A C16A 117.5(5) . . ?
C18A C17A H17A 121.3 . . ?
N2A C18A C13A 108.0(5) . . ?
C17A C18A N2A 129.5(5) . . ?
C17A C18A C13A 122.4(5) . . ?
C20A C19A N3A 129.0(5) . . ?
C20A C19A C24A 123.0(5) . . ?
C24A C19A N3A 108.0(4) . . ?
C19A C20A H20A 121.4 . . ?
C19A C20A C21A 117.2(6) . . ?
C21A C20A H20A 121.4 . . ?
C20A C21A H21A 119.1 . . ?
C20A C21A C22A 121.8(6) . . ?
C22A C21A H21A 119.1 . . ?
C21A C22A H22A 120.1 . . ?
C21A C22A C23A 119.9(6) . . ?
C23A C22A H22A 120.1 . . ?
C22A C23A H23A 120.2 . . ?
C24A C23A C22A 119.5(6) . . ?
C24A C23A H23A 120.2 . . ?
C19A C24A C25A 107.9(4) . . ?
C23A C24A C19A 118.6(6) . . ?
C23A C24A C25A 133.5(6) . . ?
C26A C25A C24A 133.8(5) . . ?
C30A C25A C24A 107.0(4) . . ?
C30A C25A C26A 119.2(5) . . ?
C25A C26A H26A 120.5 . . ?
C27A C26A C25A 118.9(5) . . ?
C27A C26A H26A 120.5 . . ?
C26A C27A H27A 119.3 . . ?
C26A C27A C28A 121.4(5) . . ?
C28A C27A H27A 119.3 . . ?
C27A C28A H28A 119.5 . . ?
C29A C28A C27A 121.1(6) . . ?
C29A C28A H28A 119.5 . . ?
C28A C29A H29A 121.6 . . ?
C28A C29A C30A 116.9(5) . . ?
C30A C29A H29A 121.6 . . ?
C25A C30A N3A 109.6(4) . . ?
C25A C30A C29A 122.5(5) . . ?
C29A C30A N3A 127.8(5) . . ?
C32A C31A N5A 128.3(4) . . ?
C32A C31A C36A 123.0(4) . . ?
C36A C31A N5A 108.7(4) . . ?
C31A C32A H32A 121.7 . . ?
C31A C32A C33A 116.6(5) . . ?
C33A C32A H32A 121.7 . . ?
C32A C33A H33A 119.7 . . ?
C34A C33A C32A 120.6(6) . . ?
C34A C33A H33A 119.7 . . ?
C33A C34A H34A 119.0 . . ?
C35A C34A C33A 121.9(5) . . ?
C35A C34A H34A 119.0 . . ?
C34A C35A H35A 120.7 . . ?
C34A C35A C36A 118.6(5) . . ?
C36A C35A H35A 120.7 . . ?
C31A C36A C37A 107.2(4) . . ?
C35A C36A C31A 119.3(5) . . ?
C35A C36A C37A 133.4(5) . . ?
C38A C37A C36A 134.5(5) . . ?
C42A C37A C36A 106.9(4) . . ?
C42A C37A C38A 118.6(5) . . ?
C37A C38A H38A 120.5 . . ?
C39A C38A C37A 118.9(5) . . ?
C39A C38A H38A 120.5 . . ?
C38A C39A H39A 118.8 . . ?
C38A C39A C40A 122.4(5) . . ?
C40A C39A H39A 118.8 . . ?
C39A C40A H40A 119.8 . . ?
C41A C40A C39A 120.4(5) . . ?
C41A C40A H40A 119.8 . . ?
C40A C41A H41A 121.5 . . ?
C40A C41A C42A 117.0(5) . . ?
C42A C41A H41A 121.5 . . ?
N5A C42A C37A 109.6(4) . . ?
N5A C42A C41A 127.7(4) . . ?
C37A C42A C41A 122.6(4) . . ?
C44A C43A N6A 129.4(5) . . ?
C44A C43A C48A 122.5(5) . . ?
C48A C43A N6A 108.1(5) . . ?
C43A C44A H44A 120.8 . . ?
C43A C44A C45A 118.4(5) . . ?
C45A C44A H44A 120.8 . . ?
C44A C45A H45A 120.0 . . ?
C44A C45A C46A 120.0(7) . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A H46A 119.7 . . ?
C47A C46A C45A 120.6(6) . . ?
C47A C46A H46A 119.7 . . ?
C46A C47A H47A 119.6 . . ?
C46A C47A C48A 120.8(6) . . ?
C48A C47A H47A 119.6 . . ?
C43A C48A C47A 117.6(6) . . ?
C43A C48A C49A 107.3(5) . . ?
C47A C48A C49A 135.1(5) . . ?
C50A C49A C48A 133.4(6) . . ?
C50A C49A C54A 119.2(7) . . ?
C54A C49A C48A 107.3(5) . . ?
C49A C50A H50A 120.5 . . ?
C49A C50A C51A 119.0(7) . . ?
C51A C50A H50A 120.5 . . ?
C50A C51A H51A 119.1 . . ?
C50A C51A C52A 121.8(6) . . ?
C52A C51A H51A 119.1 . . ?
C51A C52A H52A 119.5 . . ?
C51A C52A C53A 121.1(7) . . ?
C53A C52A H52A 119.5 . . ?
C52A C53A H53A 122.0 . . ?
C52A C53A C54A 116.1(7) . . ?
C54A C53A H53A 122.0 . . ?
N6A C54A C49A 108.0(5) . . ?
C53A C54A N6A 129.0(6) . . ?
C53A C54A C49A 122.8(5) . . ?

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
C1 C2 N3 C19 -105.9(5) . . . . ?
C1 C2 N3 C30 50.8(6) . . . . ?
C2 C1 N2 C7 57.5(6) . . . . ?
C2 C1 N2 C18 -113.3(5) . . . . ?
C3 C2 N3 C19 78.4(6) . . . . ?
C3 C2 N3 C30 -124.9(5) . . . . ?
C3 C4 N5 C31 -78.0(6) . . . . ?
C3 C4 N5 C42 128.2(4) . . . . ?
C4 C5 N6 C43 -55.4(6) . . . . ?
C4 C5 N6 C54 115.4(5) . . . . ?
C5 C4 N5 C31 106.8(5) . . . . ?
C5 C4 N5 C42 -47.0(6) . . . . ?
C7 N2 C1 N1 -123.3(5) . . . . ?
C18 N2 C1 N1 65.8(6) . . . . ?
C43 N6 C5 N1 123.9(5) . . . . ?
C54 N6 C5 N1 -65.3(6) . . . . ?
C54 N6A C5A N1A -152.9(9) . . . . ?
C1A C2A N3A C19A -110.2(6) . . . . ?
C1A C2A N3A C30A 54.2(7) . . . . ?
C2A C1A N2A C7A 53.3(7) . . . . ?
C2A C1A N2A C18A -107.0(6) . . . . ?
C3A C2A N3A C19A 71.8(6) . . . . ?
C3A C2A N3A C30A -123.8(5) . . . . ?
C3A C4A N5A C31A -75.1(6) . . . . ?
C3A C4A N5A C42A 128.4(5) . . . . ?
C4A C5A N6A C54 30.7(4) . . . . ?
C4A C5A N6A C43A -54.1(7) . . . . ?
C5A C4A N5A C31A 107.6(6) . . . . ?
C5A C4A N5A C42A -48.9(7) . . . . ?
C7A N2A C1A N1A -122.4(5) . . . . ?
C18A N2A C1A N1A 77.3(7) . . . . ?
C43A N6A C5A N1A 122.3(5) . . . . ?



_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5919(15)
2 0.4081(15)
