# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_jty221805N1
_database_code_depnum_ccdc_archive 'CCDC 2206624'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2022-09-12 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H24 Cl2 N4'
_chemical_formula_sum            'C29 H24 Cl2 N4'
_chemical_formula_weight         499.42

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.9736(7)
_cell_length_b                   14.8656(5)
_cell_length_c                   19.4029(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.0250(10)
_cell_angle_gamma                90
_cell_volume                     4877.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    83727
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    0.292
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.875
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            83727
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.334
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9070
_reflns_number_gt                6946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+5.5464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9070
_refine_ls_number_parameters     631
_refine_ls_number_restraints     528
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.64022(6) 0.18452(6) 0.56253(4) 0.0518(2) Uani 1 1 d . U . . .
N1 N 0.75514(12) 0.49506(13) 0.22966(11) 0.0212(5) Uani 1 1 d . U . . .
C1 C 0.78289(14) 0.58426(16) 0.22701(12) 0.0179(5) Uani 1 1 d . U . . .
N2 N 0.93037(14) 1.03320(14) 0.21609(12) 0.0277(5) Uani 1 1 d . U . . .
Cl2 Cl 0.61637(5) -0.00847(6) 0.54734(5) 0.0561(3) Uani 1 1 d . U . . .
C2 C 0.73061(15) 0.65707(17) 0.22346(13) 0.0205(5) Uani 1 1 d . U . . .
H2 H 0.6753 0.6464 0.2224 0.025 Uiso 1 1 calc R U . . .
N3 N 0.42452(14) 0.28304(16) 0.49247(12) 0.0312(5) Uani 1 1 d . U . . .
Cl3 Cl 0.42905(4) 0.26631(5) 0.67966(4) 0.03883(19) Uani 1 1 d . U . . .
C3 C 0.75827(15) 0.74460(16) 0.22151(12) 0.0193(5) Uani 1 1 d . U . . .
H3 H 0.7216 0.7930 0.2201 0.023 Uiso 1 1 calc R U . . .
Cl4 Cl 0.35582(6) 0.09379(6) 0.64849(6) 0.0623(3) Uani 1 1 d . U . . .
N4 N 0.94842(12) 0.21477(13) 0.14608(11) 0.0223(5) Uani 1 1 d . U . . .
H4A H 0.9611 0.2121 0.1031 0.027 Uiso 1 1 calc R U . . .
H4B H 0.9666 0.1740 0.1763 0.027 Uiso 1 1 calc R U . . .
C4 C 0.83892(14) 0.76328(16) 0.22161(11) 0.0163(5) Uani 1 1 d . U . . .
N5 N 0.78464(12) 0.01719(13) 0.01304(10) 0.0190(4) Uani 1 1 d . U . . .
C5 C 0.89032(15) 0.68988(16) 0.22310(12) 0.0190(5) Uani 1 1 d . U . . .
H5 H 0.9454 0.7003 0.2222 0.023 Uiso 1 1 calc R U . . .
C6 C 0.86309(14) 0.60239(16) 0.22593(12) 0.0189(5) Uani 1 1 d . U . . .
H6 H 0.8997 0.5540 0.2271 0.023 Uiso 1 1 calc R U . . .
N6 N 0.89532(15) -0.52888(15) -0.07619(12) 0.0323(6) Uani 1 1 d . U . . .
N7 N 0.56004(14) 0.12161(17) 0.37930(12) 0.0341(6) Uani 1 1 d . U . . .
C7 C 0.86956(14) 0.85630(16) 0.21976(12) 0.0175(5) Uani 1 1 d . U . . .
C8 C 0.83107(16) 0.92896(17) 0.24690(13) 0.0230(6) Uani 1 1 d . U . . .
H8 H 0.7828 0.9201 0.2673 0.028 Uiso 1 1 calc R U . . .
N8 N 0.97353(13) 0.29137(14) -0.08625(11) 0.0250(5) Uani 1 1 d . U . . .
H8A H 0.9510 0.3379 -0.1080 0.030 Uiso 1 1 calc R U . . .
H8B H 1.0254 0.2877 -0.0803 0.030 Uiso 1 1 calc R U . . .
C9 C 0.86336(17) 1.01424(17) 0.24403(14) 0.0269(6) Uani 1 1 d . U . . .
H9 H 0.8359 1.0625 0.2633 0.032 Uiso 1 1 calc R U . . .
C10 C 0.96656(16) 0.96328(17) 0.18912(14) 0.0264(6) Uani 1 1 d . U . . .
H10 H 1.0141 0.9745 0.1682 0.032 Uiso 1 1 calc R U . . .
C11 C 0.93945(15) 0.87606(17) 0.18970(13) 0.0215(5) Uani 1 1 d . U . . .
H11 H 0.9682 0.8294 0.1697 0.026 Uiso 1 1 calc R U . . .
C12 C 0.69178(14) 0.47010(16) 0.26850(13) 0.0194(5) Uani 1 1 d . U . . .
C13 C 0.64832(15) 0.39280(17) 0.24986(13) 0.0227(6) Uani 1 1 d . U . . .
H13 H 0.6573 0.3624 0.2082 0.027 Uiso 1 1 calc R U . . .
C14 C 0.59269(15) 0.36001(17) 0.29080(13) 0.0219(6) Uani 1 1 d . U . . .
H14 H 0.5638 0.3074 0.2769 0.026 Uiso 1 1 calc R U . . .
C15 C 0.57791(14) 0.40270(16) 0.35252(12) 0.0183(5) Uani 1 1 d . U . . .
C16 C 0.61888(14) 0.48254(16) 0.36894(12) 0.0191(5) Uani 1 1 d . U . . .
H16 H 0.6083 0.5146 0.4095 0.023 Uiso 1 1 calc R U . . .
C17 C 0.67431(14) 0.51599(16) 0.32774(12) 0.0187(5) Uani 1 1 d . U . . .
H17 H 0.7007 0.5708 0.3399 0.022 Uiso 1 1 calc R U . . .
C19 C 0.46089(15) 0.30748(16) 0.37710(14) 0.0231(6) Uani 1 1 d . U . . .
H19 H 0.4500 0.2956 0.3291 0.028 Uiso 1 1 calc R U . . .
C18 C 0.52386(14) 0.36267(16) 0.39980(13) 0.0200(5) Uani 1 1 d . U . . .
C20 C 0.41408(16) 0.26975(17) 0.42425(14) 0.0271(6) Uani 1 1 d . U . . .
H20 H 0.3718 0.2319 0.4070 0.033 Uiso 1 1 calc R U . . .
C21 C 0.48482(17) 0.3367(2) 0.51398(15) 0.0333(7) Uani 1 1 d . U . . .
H21 H 0.4939 0.3478 0.5622 0.040 Uiso 1 1 calc R U . . .
C22 C 0.53479(16) 0.37710(19) 0.47099(13) 0.0277(6) Uani 1 1 d . U . . .
H22 H 0.5766 0.4147 0.4898 0.033 Uiso 1 1 calc R U . . .
C23 C 0.80464(14) 0.42338(16) 0.20841(13) 0.0185(5) Uani 1 1 d . U . . .
C24 C 0.82272(15) 0.41750(17) 0.14030(13) 0.0218(6) Uani 1 1 d . U . . .
H24 H 0.8025 0.4610 0.1076 0.026 Uiso 1 1 calc R U . . .
C25 C 0.87012(15) 0.34857(17) 0.11974(12) 0.0213(5) Uani 1 1 d . U . . .
H25 H 0.8826 0.3459 0.0730 0.026 Uiso 1 1 calc R U . . .
C26 C 0.89988(14) 0.28310(16) 0.16618(13) 0.0181(5) Uani 1 1 d . U . . .
C27 C 0.88088(14) 0.28964(16) 0.23477(13) 0.0195(5) Uani 1 1 d . U . . .
H27 H 0.8999 0.2455 0.2675 0.023 Uiso 1 1 calc R U . . .
C28 C 0.83483(14) 0.35944(16) 0.25545(12) 0.0189(5) Uani 1 1 d . U . . .
H28 H 0.8237 0.3637 0.3025 0.023 Uiso 1 1 calc R U . . .
C29 C 0.57036(19) 0.0976(2) 0.54621(17) 0.0426(8) Uani 1 1 d . U . . .
H29A H 0.5319 0.0992 0.5817 0.051 Uiso 1 1 calc R U . . .
H29B H 0.5410 0.1074 0.5005 0.051 Uiso 1 1 calc R U . . .
C30 C 0.35238(17) 0.20894(19) 0.63037(15) 0.0317(7) Uani 1 1 d . U . . .
H30A H 0.3006 0.2335 0.6411 0.038 Uiso 1 1 calc R U . . .
H30B H 0.3577 0.2186 0.5805 0.038 Uiso 1 1 calc R U . . .
C101 C 0.80197(14) -0.07379(15) -0.00116(12) 0.0164(5) Uani 1 1 d . U . . .
C102 C 0.82957(14) -0.09683(16) -0.06489(12) 0.0177(5) Uani 1 1 d . U . . .
H102 H 0.8358 -0.0512 -0.0982 0.021 Uiso 1 1 calc R U . . .
C103 C 0.84784(14) -0.18471(16) -0.07997(12) 0.0182(5) Uani 1 1 d . U . . .
H103 H 0.8669 -0.1983 -0.1234 0.022 Uiso 1 1 calc R U . . .
C104 C 0.83881(14) -0.25399(16) -0.03267(12) 0.0169(5) Uani 1 1 d . U . . .
C105 C 0.81185(14) -0.23041(16) 0.03075(12) 0.0189(5) Uani 1 1 d . U . . .
H105 H 0.8050 -0.2761 0.0639 0.023 Uiso 1 1 calc R U . . .
C106 C 0.79482(14) -0.14247(16) 0.04664(12) 0.0196(5) Uani 1 1 d . U . . .
H106 H 0.7780 -0.1286 0.0908 0.024 Uiso 1 1 calc R U . . .
C107 C 0.85804(15) -0.34874(16) -0.04817(12) 0.0193(5) Uani 1 1 d . U . . .
C108 C 0.92047(16) -0.37090(17) -0.08649(13) 0.0241(6) Uani 1 1 d . U . . .
H108 H 0.9517 -0.3249 -0.1045 0.029 Uiso 1 1 calc R U . . .
C109 C 0.93684(18) -0.46004(18) -0.09826(15) 0.0311(6) Uani 1 1 d . U . . .
H109 H 0.9806 -0.4734 -0.1238 0.037 Uiso 1 1 calc R U . . .
C110 C 0.83450(18) -0.50710(18) -0.04037(14) 0.0308(7) Uani 1 1 d . U . . .
H110 H 0.8031 -0.5545 -0.0246 0.037 Uiso 1 1 calc R U . . .
C111 C 0.81454(17) -0.42018(17) -0.02484(14) 0.0270(6) Uani 1 1 d . U . . .
H111 H 0.7712 -0.4090 0.0018 0.032 Uiso 1 1 calc R U . . .
C112 C 0.73987(14) 0.04216(16) 0.06818(12) 0.0167(5) Uani 1 1 d . U . . .
C113 C 0.67510(14) -0.00785(16) 0.08535(13) 0.0198(5) Uani 1 1 d . U . . .
H113 H 0.6574 -0.0576 0.0574 0.024 Uiso 1 1 calc R U . . .
C114 C 0.63635(14) 0.01418(16) 0.14251(13) 0.0207(5) Uani 1 1 d . U . . .
H114 H 0.5931 -0.0218 0.1538 0.025 Uiso 1 1 calc R U . . .
C115 C 0.65882(14) 0.08773(16) 0.18426(13) 0.0188(5) Uani 1 1 d . U . . .
C116 C 0.71951(15) 0.14125(16) 0.16341(13) 0.0211(5) Uani 1 1 d . U . . .
H116 H 0.7339 0.1943 0.1888 0.025 Uiso 1 1 calc R U . . .
C117 C 0.75933(15) 0.11946(16) 0.10694(13) 0.0202(5) Uani 1 1 d . U . . .
H117 H 0.8006 0.1575 0.0941 0.024 Uiso 1 1 calc R U . . .
C118 C 0.62319(15) 0.10351(16) 0.24988(13) 0.0215(5) Uani 1 1 d . U . . .
C119 C 0.54571(15) 0.07855(18) 0.25968(14) 0.0256(6) Uani 1 1 d . U . . .
H119 H 0.5123 0.0546 0.2223 0.031 Uiso 1 1 calc R U . . .
C120 C 0.51773(17) 0.08878(19) 0.32382(15) 0.0313(6) Uani 1 1 d . U . . .
H120 H 0.4647 0.0713 0.3288 0.038 Uiso 1 1 calc R U . . .
C121 C 0.63346(18) 0.1468(2) 0.36949(15) 0.0338(7) Uani 1 1 d . U . . .
H121 H 0.6649 0.1714 0.4078 0.041 Uiso 1 1 calc R U . . .
C122 C 0.66706(17) 0.13954(18) 0.30754(14) 0.0291(6) Uani 1 1 d . U . . .
H122 H 0.7199 0.1590 0.3041 0.035 Uiso 1 1 calc R U . . .
C123 C 0.83283(14) 0.08532(15) -0.01475(12) 0.0161(5) Uani 1 1 d . U . . .
C124 C 0.79829(15) 0.16021(16) -0.04789(12) 0.0188(5) Uani 1 1 d . U . . .
H124 H 0.7423 0.1643 -0.0552 0.023 Uiso 1 1 calc R U . . .
C125 C 0.84472(15) 0.22864(15) -0.07020(12) 0.0183(5) Uani 1 1 d . U . . .
H125 H 0.8202 0.2799 -0.0920 0.022 Uiso 1 1 calc R U . . .
C126 C 0.92729(15) 0.22397(15) -0.06129(12) 0.0178(5) Uani 1 1 d . U . . .
C127 C 0.96164(14) 0.14755(16) -0.02878(12) 0.0190(5) Uani 1 1 d . U . . .
H127 H 1.0176 0.1418 -0.0230 0.023 Uiso 1 1 calc R U . . .
C128 C 0.91447(14) 0.08026(16) -0.00498(12) 0.0178(5) Uani 1 1 d . U . . .
H128 H 0.9385 0.0298 0.0184 0.021 Uiso 1 1 calc R U . . .


_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 C29 1.763(3) . ?
N1 C1 1.410(3) . ?
N1 C12 1.416(3) . ?
N1 C23 1.439(3) . ?
C1 C6 1.390(3) . ?
C1 C2 1.397(3) . ?
N2 C9 1.332(4) . ?
N2 C10 1.337(3) . ?
Cl2 C29 1.760(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9500 . ?
N3 C20 1.335(4) . ?
N3 C21 1.335(4) . ?
Cl3 C30 1.766(3) . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
Cl4 C30 1.747(3) . ?
N4 C26 1.385(3) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
C4 C5 1.396(3) . ?
C4 C7 1.479(3) . ?
N5 C112 1.415(3) . ?
N5 C101 1.416(3) . ?
N5 C123 1.436(3) . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
N6 C110 1.334(4) . ?
N6 C109 1.334(4) . ?
N7 C121 1.331(4) . ?
N7 C120 1.333(4) . ?
C7 C8 1.390(3) . ?
C7 C11 1.398(3) . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
N8 C126 1.386(3) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
C9 H9 0.9500 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.391(3) . ?
C12 C13 1.396(3) . ?
C13 C14 1.375(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(3) . ?
C15 C18 1.478(3) . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.382(4) . ?
C19 C18 1.388(4) . ?
C19 H19 0.9500 . ?
C18 C22 1.394(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.385(3) . ?
C23 C24 1.385(3) . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.400(3) . ?
C27 C28 1.380(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C101 C106 1.392(3) . ?
C101 C102 1.403(3) . ?
C102 C103 1.380(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.397(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.395(3) . ?
C104 C107 1.483(3) . ?
C105 C106 1.380(3) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.386(4) . ?
C107 C111 1.392(3) . ?
C108 C109 1.377(4) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C110 C111 1.376(4) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 C113 1.392(3) . ?
C112 C117 1.397(3) . ?
C113 C114 1.378(3) . ?
C113 H113 0.9500 . ?
C114 C115 1.394(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.390(3) . ?
C115 C118 1.475(3) . ?
C116 C117 1.375(3) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 C122 1.395(4) . ?
C118 C119 1.395(4) . ?
C119 C120 1.379(4) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.379(4) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
C123 C128 1.384(3) . ?
C123 C124 1.389(3) . ?
C124 C125 1.380(3) . ?
C124 H124 0.9500 . ?
C125 C126 1.399(3) . ?
C125 H125 0.9500 . ?
C126 C127 1.402(3) . ?
C127 C128 1.385(3) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?

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
C1 N1 C12 122.5(2) . . ?
C1 N1 C23 118.73(19) . . ?
C12 N1 C23 116.62(19) . . ?
C6 C1 C2 117.9(2) . . ?
C6 C1 N1 120.9(2) . . ?
C2 C1 N1 121.2(2) . . ?
C9 N2 C10 115.6(2) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C20 N3 C21 115.5(2) . . ?
C2 C3 C4 121.4(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C26 N4 H4A 120.0 . . ?
C26 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C5 C4 C3 117.1(2) . . ?
C5 C4 C7 120.7(2) . . ?
C3 C4 C7 122.2(2) . . ?
C112 N5 C101 122.15(19) . . ?
C112 N5 C123 117.39(19) . . ?
C101 N5 C123 117.74(19) . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 120.9(2) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C110 N6 C109 115.8(2) . . ?
C121 N7 C120 115.6(2) . . ?
C8 C7 C11 116.0(2) . . ?
C8 C7 C4 122.6(2) . . ?
C11 C7 C4 121.3(2) . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C126 N8 H8A 120.0 . . ?
C126 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
N2 C9 C8 124.4(2) . . ?
N2 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
N2 C10 C11 124.3(2) . . ?
N2 C10 H10 117.8 . . ?
C11 C10 H10 117.8 . . ?
C10 C11 C7 119.9(2) . . ?
C10 C11 H11 120.1 . . ?
C7 C11 H11 120.1 . . ?
C17 C12 C13 118.2(2) . . ?
C17 C12 N1 122.6(2) . . ?
C13 C12 N1 119.1(2) . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 121.2(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 117.2(2) . . ?
C14 C15 C18 121.1(2) . . ?
C16 C15 C18 121.6(2) . . ?
C17 C16 C15 121.7(2) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C12 120.5(2) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 C22 115.9(2) . . ?
C19 C18 C15 122.9(2) . . ?
C22 C18 C15 121.1(2) . . ?
N3 C20 C19 124.2(3) . . ?
N3 C20 H20 117.9 . . ?
C19 C20 H20 117.9 . . ?
N3 C21 C22 124.5(3) . . ?
N3 C21 H21 117.7 . . ?
C22 C21 H21 117.7 . . ?
C21 C22 C18 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C18 C22 H22 120.1 . . ?
C28 C23 C24 119.0(2) . . ?
C28 C23 N1 120.7(2) . . ?
C24 C23 N1 120.2(2) . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 121.3(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
N4 C26 C25 121.5(2) . . ?
N4 C26 C27 120.7(2) . . ?
C25 C26 C27 117.8(2) . . ?
C28 C27 C26 120.8(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C23 120.7(2) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
Cl2 C29 Cl1 111.33(18) . . ?
Cl2 C29 H29A 109.4 . . ?
Cl1 C29 H29A 109.4 . . ?
Cl2 C29 H29B 109.4 . . ?
Cl1 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
Cl4 C30 Cl3 110.74(16) . . ?
Cl4 C30 H30A 109.5 . . ?
Cl3 C30 H30A 109.5 . . ?
Cl4 C30 H30B 109.5 . . ?
Cl3 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C106 C101 C102 117.6(2) . . ?
C106 C101 N5 122.6(2) . . ?
C102 C101 N5 119.7(2) . . ?
C103 C102 C101 121.1(2) . . ?
C103 C102 H102 119.4 . . ?
C101 C102 H102 119.4 . . ?
C102 C103 C104 121.3(2) . . ?
C102 C103 H103 119.4 . . ?
C104 C103 H103 119.4 . . ?
C105 C104 C103 117.2(2) . . ?
C105 C104 C107 120.9(2) . . ?
C103 C104 C107 121.9(2) . . ?
C106 C105 C104 121.8(2) . . ?
C106 C105 H105 119.1 . . ?
C104 C105 H105 119.1 . . ?
C105 C106 C101 120.9(2) . . ?
C105 C106 H106 119.5 . . ?
C101 C106 H106 119.5 . . ?
C108 C107 C111 116.4(2) . . ?
C108 C107 C104 121.8(2) . . ?
C111 C107 C104 121.8(2) . . ?
C109 C108 C107 119.5(2) . . ?
C109 C108 H108 120.3 . . ?
C107 C108 H108 120.3 . . ?
N6 C109 C108 124.4(3) . . ?
N6 C109 H109 117.8 . . ?
C108 C109 H109 117.8 . . ?
N6 C110 C111 124.0(3) . . ?
N6 C110 H110 118.0 . . ?
C111 C110 H110 118.0 . . ?
C110 C111 C107 119.8(3) . . ?
C110 C111 H111 120.1 . . ?
C107 C111 H111 120.1 . . ?
C113 C112 C117 117.7(2) . . ?
C113 C112 N5 121.9(2) . . ?
C117 C112 N5 120.4(2) . . ?
C114 C113 C112 120.6(2) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C113 C114 C115 121.9(2) . . ?
C113 C114 H114 119.0 . . ?
C115 C114 H114 119.0 . . ?
C116 C115 C114 116.9(2) . . ?
C116 C115 C118 122.0(2) . . ?
C114 C115 C118 120.9(2) . . ?
C117 C116 C115 121.7(2) . . ?
C117 C116 H116 119.1 . . ?
C115 C116 H116 119.1 . . ?
C116 C117 C112 120.9(2) . . ?
C116 C117 H117 119.6 . . ?
C112 C117 H117 119.6 . . ?
C122 C118 C119 115.8(2) . . ?
C122 C118 C115 121.5(2) . . ?
C119 C118 C115 122.5(2) . . ?
C120 C119 C118 119.8(3) . . ?
C120 C119 H119 120.1 . . ?
C118 C119 H119 120.1 . . ?
N7 C120 C119 124.4(3) . . ?
N7 C120 H120 117.8 . . ?
C119 C120 H120 117.8 . . ?
N7 C121 C122 124.5(3) . . ?
N7 C121 H121 117.7 . . ?
C122 C121 H121 117.7 . . ?
C121 C122 C118 119.8(3) . . ?
C121 C122 H122 120.1 . . ?
C118 C122 H122 120.1 . . ?
C128 C123 C124 118.9(2) . . ?
C128 C123 N5 120.4(2) . . ?
C124 C123 N5 120.5(2) . . ?
C125 C124 C123 120.4(2) . . ?
C125 C124 H124 119.8 . . ?
C123 C124 H124 119.8 . . ?
C124 C125 C126 121.2(2) . . ?
C124 C125 H125 119.4 . . ?
C126 C125 H125 119.4 . . ?
N8 C126 C125 120.9(2) . . ?
N8 C126 C127 121.2(2) . . ?
C125 C126 C127 117.9(2) . . ?
C128 C127 C126 120.4(2) . . ?
C128 C127 H127 119.8 . . ?
C126 C127 H127 119.8 . . ?
C123 C128 C127 121.1(2) . . ?
C123 C128 H128 119.5 . . ?
C127 C128 H128 119.5 . . ?

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
N4 H4B N2 0.88 2.33 3.049(3) 138.7 1_545
N8 H8A N6 0.88 2.30 2.998(3) 135.9 1_565

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.057



