# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_28octc_0m_Zn_LAn_Cl2
_database_code_depnum_ccdc_archive 'CCDC 2203046'
loop_
_audit_author_name
_audit_author_address
'Raja Angamuthu'
;IIT Kanpur
India
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 Cl2 N4 Zn'
_chemical_formula_sum            'C29 H27 Cl2 N4 Zn'
_chemical_formula_weight         567.81
_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'
Zn Zn 0.2839 1.4301 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.9812(9)
_cell_length_b                   21.205(3)
_cell_length_c                   13.4228(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.512(3)
_cell_angle_gamma                90
_cell_volume                     2551.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.778
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1247 before and 0.0707 after correction. The Ratio of minimum to maximum transmission is 0.9396. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull whiteish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_min         2.824
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5042
_reflns_number_total             6331
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+2.3976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0968
_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:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C7(H7a,H7b), C15(H15a,H15b), C8(H8a,H8b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C11(H11), C5(H5), C12(H12), C6(H6), C14(H14), C18(H18),
 C13(H13), C19(H19), C23(H23), C25(H25), C28(H28), C20(H20), C21(H21), C26(H26),
  C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Zn1 Zn 0.13790(3) 0.14808(2) 0.40508(2) 0.01545(8) Uani 1 1 d . . . . .
Cl2 Cl 0.02353(6) 0.20096(3) 0.27355(4) 0.02512(14) Uani 1 1 d . . . . .
Cl1 Cl 0.15833(8) 0.04303(3) 0.38305(5) 0.02948(15) Uani 1 1 d . . . . .
N3 N -0.0459(2) 0.15110(9) 0.50040(13) 0.0166(4) Uani 1 1 d . . . . .
N1 N 0.3690(2) 0.17062(9) 0.38480(13) 0.0169(4) Uani 1 1 d . . . . .
N2 N 0.1866(2) 0.22899(9) 0.50369(13) 0.0145(4) Uani 1 1 d . . . . .
N4 N 0.3659(2) 0.31010(9) 0.53620(13) 0.0150(4) Uani 1 1 d . . . . .
C10 C -0.0715(2) 0.20835(11) 0.53921(16) 0.0159(4) Uani 1 1 d . . . . .
C3 C 0.5513(2) 0.25304(12) 0.39199(16) 0.0194(5) Uani 1 1 d . . . . .
H3 H 0.577728 0.295152 0.409547 0.023 Uiso 1 1 calc R . . . .
C9 C 0.0393(2) 0.25911(10) 0.51562(16) 0.0152(4) Uani 1 1 d . . . . .
H9A H 0.005402 0.281211 0.453327 0.018 Uiso 1 1 calc R . . . .
H9B H 0.047485 0.290418 0.570401 0.018 Uiso 1 1 calc R . . . .
C4 C 0.6522(3) 0.21382(12) 0.34838(17) 0.0221(5) Uani 1 1 d . . . . .
H4 H 0.748242 0.228984 0.334332 0.026 Uiso 1 1 calc R . . . .
C2 C 0.4105(2) 0.22955(11) 0.40961(15) 0.0152(4) Uani 1 1 d . . . . .
C11 C -0.1922(2) 0.22005(12) 0.59636(17) 0.0202(5) Uani 1 1 d . . . . .
H11 H -0.207819 0.260788 0.623250 0.024 Uiso 1 1 calc R . . . .
C5 C 0.6114(3) 0.15218(12) 0.32547(17) 0.0223(5) Uani 1 1 d . . . . .
H5 H 0.680001 0.124038 0.297680 0.027 Uiso 1 1 calc R . . . .
C12 C -0.2901(3) 0.17061(13) 0.61345(18) 0.0238(5) Uani 1 1 d . . . . .
H12 H -0.373555 0.177128 0.652426 0.029 Uiso 1 1 calc R . . . .
C6 C 0.4684(3) 0.13246(12) 0.34399(17) 0.0200(5) Uani 1 1 d . . . . .
H6 H 0.439526 0.090494 0.327229 0.024 Uiso 1 1 calc R . . . .
C14 C -0.1410(3) 0.10402(11) 0.51699(17) 0.0202(5) Uani 1 1 d . . . . .
H14 H -0.123371 0.063660 0.489357 0.024 Uiso 1 1 calc R . . . .
C7 C 0.3394(3) 0.27860(11) 0.63201(15) 0.0172(4) Uani 1 1 d . . . . .
H7A H 0.273703 0.304569 0.672098 0.021 Uiso 1 1 calc R . . . .
H7B H 0.434767 0.271303 0.671308 0.021 Uiso 1 1 calc R . . . .
C1 C 0.2945(2) 0.27068(10) 0.45748(15) 0.0145(4) Uani 1 1 d . . . . .
H1 H 0.241695 0.297823 0.405629 0.017 Uiso 1 1 calc R . . . .
C29 C 0.3400(3) 0.42600(11) 0.35767(17) 0.0183(4) Uani 1 1 d . . . . .
C17 C 0.5631(3) 0.42006(11) 0.47213(17) 0.0190(5) Uani 1 1 d . . . . .
C16 C 0.4084(2) 0.40984(10) 0.45178(17) 0.0171(4) Uani 1 1 d . . . . .
C15 C 0.3239(2) 0.37725(11) 0.53095(16) 0.0166(4) Uani 1 1 d . . . . .
H15A H 0.347466 0.397531 0.596468 0.020 Uiso 1 1 calc R . . . .
H15B H 0.215318 0.381185 0.514751 0.020 Uiso 1 1 calc R . . . .
C22 C 0.6502(3) 0.44748(11) 0.39694(17) 0.0199(5) Uani 1 1 d . . . . .
C18 C 0.6391(3) 0.40238(11) 0.56471(18) 0.0223(5) Uani 1 1 d . . . . .
H18 H 0.583913 0.384024 0.615439 0.027 Uiso 1 1 calc R . . . .
C13 C -0.2639(3) 0.11216(12) 0.57288(18) 0.0233(5) Uani 1 1 d . . . . .
H13 H -0.329418 0.077935 0.583235 0.028 Uiso 1 1 calc R . . . .
C19 C 0.7893(3) 0.41126(11) 0.58198(19) 0.0241(5) Uani 1 1 d . . . . .
H19 H 0.837219 0.398906 0.643982 0.029 Uiso 1 1 calc R . . . .
C8 C 0.2645(2) 0.21604(11) 0.60300(15) 0.0163(4) Uani 1 1 d . . . . .
H8A H 0.339368 0.182114 0.598083 0.020 Uiso 1 1 calc R . . . .
H8B H 0.192444 0.203558 0.652379 0.020 Uiso 1 1 calc R . . . .
C24 C 0.4296(3) 0.45277(11) 0.28259(17) 0.0211(5) Uani 1 1 d . . . . .
C23 C 0.5814(3) 0.46330(11) 0.30473(18) 0.0216(5) Uani 1 1 d . . . . .
H23 H 0.639230 0.481775 0.255488 0.026 Uiso 1 1 calc R . . . .
C25 C 0.3607(3) 0.46702(12) 0.18630(18) 0.0259(5) Uani 1 1 d . . . . .
H25 H 0.419352 0.484305 0.136456 0.031 Uiso 1 1 calc R . . . .
C28 C 0.1842(3) 0.41671(11) 0.33108(18) 0.0216(5) Uani 1 1 d . . . . .
H28 H 0.121830 0.400009 0.379304 0.026 Uiso 1 1 calc R . . . .
C20 C 0.8734(3) 0.43883(12) 0.5076(2) 0.0276(5) Uani 1 1 d . . . . .
H20 H 0.977627 0.444983 0.520161 0.033 Uiso 1 1 calc R . . . .
C21 C 0.8070(3) 0.45663(12) 0.4183(2) 0.0253(5) Uani 1 1 d . . . . .
H21 H 0.865147 0.475355 0.369443 0.030 Uiso 1 1 calc R . . . .
C26 C 0.2131(3) 0.45632(12) 0.16474(19) 0.0290(6) Uani 1 1 d . . . . .
H26 H 0.169697 0.465652 0.100089 0.035 Uiso 1 1 calc R . . . .
C27 C 0.1238(3) 0.43124(12) 0.23867(19) 0.0266(5) Uani 1 1 d . . . . .
H27 H 0.020354 0.424490 0.223405 0.032 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
Zn1 Cl2 2.2820(6) . ?
Zn1 Cl1 2.2561(7) . ?
Zn1 N3 2.1508(18) . ?
Zn1 N1 2.1632(19) . ?
Zn1 N2 2.1945(18) . ?
N3 C10 1.346(3) . ?
N3 C14 1.341(3) . ?
N1 C2 1.340(3) . ?
N1 C6 1.346(3) . ?
N2 C9 1.486(3) . ?
N2 C1 1.476(3) . ?
N2 C8 1.492(3) . ?
N4 C7 1.481(3) . ?
N4 C1 1.464(3) . ?
N4 C15 1.473(3) . ?
C10 C9 1.512(3) . ?
C10 C11 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C3 C2 1.393(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C2 C1 1.530(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(4) . ?
C6 H6 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.382(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.527(3) . ?
C1 H1 1.0000 . ?
C29 C16 1.412(3) . ?
C29 C24 1.444(3) . ?
C29 C28 1.437(3) . ?
C17 C16 1.417(3) . ?
C17 C22 1.437(3) . ?
C17 C18 1.431(3) . ?
C16 C15 1.510(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C22 C23 1.390(3) . ?
C22 C21 1.433(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(3) . ?
C13 H13 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.415(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C24 C23 1.396(3) . ?
C24 C25 1.430(3) . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.359(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.358(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.359(4) . ?
C21 H21 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.417(4) . ?
C27 H27 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
Cl1 Zn1 Cl2 114.84(3) . . ?
N3 Zn1 Cl2 96.90(5) . . ?
N3 Zn1 Cl1 100.31(5) . . ?
N3 Zn1 N1 147.75(7) . . ?
N3 Zn1 N2 75.50(7) . . ?
N1 Zn1 Cl2 100.60(5) . . ?
N1 Zn1 Cl1 96.62(5) . . ?
N1 Zn1 N2 75.29(7) . . ?
N2 Zn1 Cl2 98.40(5) . . ?
N2 Zn1 Cl1 146.74(5) . . ?
C10 N3 Zn1 114.34(14) . . ?
C14 N3 Zn1 126.62(16) . . ?
C14 N3 C10 118.79(19) . . ?
C2 N1 Zn1 115.41(14) . . ?
C2 N1 C6 118.7(2) . . ?
C6 N1 Zn1 125.71(16) . . ?
C9 N2 Zn1 104.80(12) . . ?
C9 N2 C8 110.76(16) . . ?
C1 N2 Zn1 109.05(12) . . ?
C1 N2 C9 113.53(17) . . ?
C1 N2 C8 101.62(16) . . ?
C8 N2 Zn1 117.39(14) . . ?
C1 N4 C7 106.42(17) . . ?
C1 N4 C15 114.71(17) . . ?
C15 N4 C7 115.04(17) . . ?
N3 C10 C9 115.54(18) . . ?
N3 C10 C11 122.2(2) . . ?
C11 C10 C9 122.3(2) . . ?
C4 C3 H3 120.6 . . ?
C4 C3 C2 118.8(2) . . ?
C2 C3 H3 120.6 . . ?
N2 C9 C10 108.51(18) . . ?
N2 C9 H9A 110.0 . . ?
N2 C9 H9B 110.0 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(2) . . ?
C5 C4 H4 120.4 . . ?
N1 C2 C3 122.2(2) . . ?
N1 C2 C1 116.72(19) . . ?
C3 C2 C1 121.1(2) . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.5(2) . . ?
C12 C11 H11 120.7 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(2) . . ?
C6 C5 H5 120.7 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 H12 120.5 . . ?
N1 C6 C5 122.4(2) . . ?
N1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
N3 C14 H14 118.8 . . ?
N3 C14 C13 122.3(2) . . ?
C13 C14 H14 118.8 . . ?
N4 C7 H7A 110.7 . . ?
N4 C7 H7B 110.7 . . ?
N4 C7 C8 105.19(17) . . ?
H7A C7 H7B 108.8 . . ?
C8 C7 H7A 110.7 . . ?
C8 C7 H7B 110.7 . . ?
N2 C1 C2 108.45(17) . . ?
N2 C1 H1 110.0 . . ?
N4 C1 N2 107.97(16) . . ?
N4 C1 C2 110.44(17) . . ?
N4 C1 H1 110.0 . . ?
C2 C1 H1 110.0 . . ?
C16 C29 C24 119.3(2) . . ?
C16 C29 C28 123.5(2) . . ?
C28 C29 C24 117.1(2) . . ?
C16 C17 C22 119.7(2) . . ?
C16 C17 C18 122.5(2) . . ?
C18 C17 C22 117.7(2) . . ?
C29 C16 C17 120.2(2) . . ?
C29 C16 C15 122.1(2) . . ?
C17 C16 C15 117.6(2) . . ?
N4 C15 C16 109.76(17) . . ?
N4 C15 H15A 109.7 . . ?
N4 C15 H15B 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C23 C22 C17 119.5(2) . . ?
C23 C22 C21 121.5(2) . . ?
C21 C22 C17 119.0(2) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(2) . . ?
C19 C18 H18 119.2 . . ?
C12 C13 C14 119.2(2) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
N2 C8 C7 104.08(17) . . ?
N2 C8 H8A 110.9 . . ?
N2 C8 H8B 110.9 . . ?
C7 C8 H8A 110.9 . . ?
C7 C8 H8B 110.9 . . ?
H8A C8 H8B 109.0 . . ?
C23 C24 C29 119.5(2) . . ?
C23 C24 C25 121.4(2) . . ?
C25 C24 C29 119.0(2) . . ?
C22 C23 C24 121.7(2) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(2) . . ?
C26 C25 H25 119.4 . . ?
C29 C28 H28 119.2 . . ?
C27 C28 C29 121.6(2) . . ?
C27 C28 H28 119.2 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.8(2) . . ?
C20 C21 H21 119.6 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.9(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_18febc_1_0m_Cd_LAn_Cl2
_database_code_depnum_ccdc_archive 'CCDC 2203048'
loop_
_audit_author_name
_audit_author_address
'Raja Angamuthu'
;IIT Kanpur
India
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 Cd Cl2 N4, C H2 Cl2'
_chemical_formula_sum            'C30 H28 Cd Cl4 N4'
_chemical_formula_weight         698.76
_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'
Cd Cd -0.8075 1.2024 '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                   11.1251(8)
_cell_length_b                   11.3839(9)
_cell_length_c                   13.3920(10)
_cell_angle_alpha                113.459(2)
_cell_angle_beta                 94.795(2)
_cell_angle_gamma                93.261(2)
_cell_volume                     1542.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1233 before and 0.0538 after correction. The Ratio of minimum to maximum transmission is 0.8518. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24451
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_min         2.629
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6639
_reflns_number_total             7648
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+1.4766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0895
_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:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b), C014(H01a,H01b)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C4(H4), C10(H10), C21(H21), C11(H11), C20(H20), C28(H28), C8(H8),
 C18(H18), C23(H23), C1(H1), C27(H27), C26(H26), C2(H2), C25(H25), C3(H3),
 C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cd1 Cd 0.89945(2) 0.85617(2) 1.00057(2) 0.01531(6) Uani 1 1 d . . . . .
Cl2 Cl 0.87671(5) 1.09511(6) 1.03346(5) 0.01756(12) Uani 1 1 d . . . . .
Cl1 Cl 0.93138(6) 0.83986(6) 1.18095(5) 0.02233(13) Uani 1 1 d . . . . .
Cl4 Cl 0.72598(7) 0.36263(8) 0.83802(7) 0.03401(17) Uani 1 1 d . . . . .
Cl3 Cl 0.69312(7) 0.08821(7) 0.69256(7) 0.03509(18) Uani 1 1 d . . . . .
N2 N 0.80880(18) 0.79882(19) 0.81259(17) 0.0142(4) Uani 1 1 d . . . . .
N3 N 0.6853(2) 0.8267(2) 0.99117(19) 0.0219(5) Uani 1 1 d . . . . .
N4 N 0.78171(19) 0.6302(2) 0.63443(17) 0.0180(4) Uani 1 1 d . . . . .
N1 N 0.93883(19) 0.6446(2) 0.89099(18) 0.0173(4) Uani 1 1 d . . . . .
C5 C 0.6219(2) 0.8351(2) 0.9051(2) 0.0199(5) Uani 1 1 d . . . . .
C19 C 0.8045(3) 0.2764(3) 0.3199(2) 0.0247(6) Uani 1 1 d . . . . .
H19 H 0.861558 0.298548 0.279674 0.030 Uiso 1 1 calc R . . . .
C4 C 0.4959(3) 0.8278(3) 0.8949(3) 0.0301(7) Uani 1 1 d . . . . .
H4 H 0.451966 0.832050 0.832635 0.036 Uiso 1 1 calc R . . . .
C10 C 1.0811(3) 0.4875(3) 0.8551(2) 0.0243(6) Uani 1 1 d . . . . .
H10 H 1.143795 0.450960 0.882144 0.029 Uiso 1 1 calc R . . . .
C12 C 0.7917(2) 0.6572(2) 0.7516(2) 0.0167(5) Uani 1 1 d . . . . .
H12 H 0.715276 0.622376 0.768690 0.020 Uiso 1 1 calc R . . . .
C21 C 0.6795(3) 0.1131(3) 0.3445(2) 0.0249(6) Uani 1 1 d . . . . .
H21 H 0.651270 0.025193 0.323209 0.030 Uiso 1 1 calc R . . . .
C7 C 0.8989(2) 0.5967(2) 0.7840(2) 0.0167(5) Uani 1 1 d . . . . .
C6 C 0.6924(2) 0.8579(2) 0.8225(2) 0.0198(5) Uani 1 1 d . . . . .
H6A H 0.642716 0.821662 0.750210 0.024 Uiso 1 1 calc R . . . .
H6B H 0.709140 0.951729 0.844372 0.024 Uiso 1 1 calc R . . . .
C13 C 0.8829(2) 0.8378(3) 0.7415(2) 0.0207(5) Uani 1 1 d . . . . .
H13A H 0.969241 0.825517 0.754611 0.025 Uiso 1 1 calc R . . . .
H13B H 0.876307 0.929192 0.755104 0.025 Uiso 1 1 calc R . . . .
C11 C 1.0284(2) 0.5918(2) 0.9258(2) 0.0209(5) Uani 1 1 d . . . . .
H11 H 1.056991 0.626910 1.001716 0.025 Uiso 1 1 calc R . . . .
C20 C 0.7637(3) 0.1445(3) 0.2893(2) 0.0269(6) Uani 1 1 d . . . . .
H20 H 0.795146 0.079169 0.230729 0.032 Uiso 1 1 calc R . . . .
C22 C 0.6324(2) 0.2100(3) 0.4344(2) 0.0192(5) Uani 1 1 d . . . . .
C17 C 0.6746(2) 0.3427(2) 0.4663(2) 0.0179(5) Uani 1 1 d . . . . .
C28 C 0.4834(2) 0.4971(3) 0.6972(2) 0.0232(6) Uani 1 1 d . . . . .
H28 H 0.509191 0.586119 0.721745 0.028 Uiso 1 1 calc R . . . .
C8 C 0.9481(2) 0.4935(3) 0.7078(2) 0.0206(5) Uani 1 1 d . . . . .
H8 H 0.918953 0.461464 0.632171 0.025 Uiso 1 1 calc R . . . .
C18 C 0.7634(2) 0.3712(3) 0.4056(2) 0.0217(5) Uani 1 1 d . . . . .
H18 H 0.794150 0.458108 0.425665 0.026 Uiso 1 1 calc R . . . .
C14 C 0.8293(3) 0.7494(3) 0.6250(2) 0.0257(6) Uani 1 1 d . . . . .
H14A H 0.763365 0.788294 0.598355 0.031 Uiso 1 1 calc R . . . .
H14B H 0.892242 0.731355 0.574240 0.031 Uiso 1 1 calc R . . . .
C24 C 0.4965(2) 0.2714(3) 0.5757(2) 0.0209(5) Uani 1 1 d . . . . .
C23 C 0.5443(2) 0.1780(3) 0.4896(2) 0.0214(5) Uani 1 1 d . . . . .
H23 H 0.516120 0.090108 0.468004 0.026 Uiso 1 1 calc R . . . .
C16 C 0.6258(2) 0.4399(2) 0.5525(2) 0.0174(5) Uani 1 1 d . . . . .
C15 C 0.6611(2) 0.5791(2) 0.5740(2) 0.0193(5) Uani 1 1 d . . . . .
H15A H 0.658323 0.587113 0.502873 0.023 Uiso 1 1 calc R . . . .
H15B H 0.600369 0.632515 0.615938 0.023 Uiso 1 1 calc R . . . .
C1 C 0.6256(3) 0.8128(3) 1.0695(3) 0.0296(6) Uani 1 1 d . . . . .
H1 H 0.671097 0.807604 1.130676 0.036 Uiso 1 1 calc R . . . .
C29 C 0.5382(2) 0.4054(3) 0.6092(2) 0.0179(5) Uani 1 1 d . . . . .
C27 C 0.3958(3) 0.4601(3) 0.7464(2) 0.0292(6) Uani 1 1 d . . . . .
H27 H 0.361839 0.523136 0.804740 0.035 Uiso 1 1 calc R . . . .
C26 C 0.3543(3) 0.3280(3) 0.7114(3) 0.0300(7) Uani 1 1 d . . . . .
H26 H 0.292166 0.303281 0.745757 0.036 Uiso 1 1 calc R . . . .
C2 C 0.5013(3) 0.8057(3) 1.0649(3) 0.0374(8) Uani 1 1 d . . . . .
H2 H 0.461681 0.795084 1.121301 0.045 Uiso 1 1 calc R . . . .
C25 C 0.4030(3) 0.2373(3) 0.6292(3) 0.0266(6) Uani 1 1 d . . . . .
H25 H 0.374509 0.149251 0.606511 0.032 Uiso 1 1 calc R . . . .
C3 C 0.4353(3) 0.8144(3) 0.9764(3) 0.0375(8) Uani 1 1 d . . . . .
H3 H 0.349361 0.811212 0.971664 0.045 Uiso 1 1 calc R . . . .
C9 C 1.0404(2) 0.4379(3) 0.7441(2) 0.0242(6) Uani 1 1 d . . . . .
H9 H 1.075160 0.366903 0.693739 0.029 Uiso 1 1 calc R . . . .
C014 C 0.7773(3) 0.2381(3) 0.7260(3) 0.0304(7) Uani 1 1 d . . . . .
H01A H 0.770443 0.260094 0.661394 0.036 Uiso 1 1 calc R . . . .
H01B H 0.863911 0.230898 0.744258 0.036 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
Cd1 Cl2 2.6364(6) 2_777 ?
Cd1 Cl2 2.6076(7) . ?
Cd1 Cl1 2.4934(7) . ?
Cd1 N2 2.444(2) . ?
Cd1 N3 2.373(2) . ?
Cd1 N1 2.358(2) . ?
Cl2 Cd1 2.6363(6) 2_777 ?
Cl4 C014 1.769(3) . ?
Cl3 C014 1.769(3) . ?
N2 C12 1.481(3) . ?
N2 C6 1.485(3) . ?
N2 C13 1.486(3) . ?
N3 C5 1.339(4) . ?
N3 C1 1.343(4) . ?
N4 C12 1.467(3) . ?
N4 C14 1.484(3) . ?
N4 C15 1.466(3) . ?
N1 C7 1.339(3) . ?
N1 C11 1.335(3) . ?
C5 C4 1.392(4) . ?
C5 C6 1.502(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.425(4) . ?
C19 C18 1.361(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(4) . ?
C10 C9 1.386(4) . ?
C12 H12 1.0000 . ?
C12 C7 1.526(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.357(4) . ?
C21 C22 1.434(4) . ?
C7 C8 1.390(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.526(4) . ?
C11 H11 0.9500 . ?
C20 H20 0.9500 . ?
C22 C17 1.435(4) . ?
C22 C23 1.390(4) . ?
C17 C18 1.431(4) . ?
C17 C16 1.417(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.437(4) . ?
C28 C27 1.357(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C18 H18 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C24 C23 1.390(4) . ?
C24 C29 1.444(4) . ?
C24 C25 1.431(4) . ?
C23 H23 0.9500 . ?
C16 C15 1.516(4) . ?
C16 C29 1.414(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C1 H1 0.9500 . ?
C1 C2 1.375(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.421(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.353(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(5) . ?
C25 H25 0.9500 . ?
C3 H3 0.9500 . ?
C9 H9 0.9500 . ?
C014 H01A 0.9900 . ?
C014 H01B 0.9900 . ?

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
Cl2 Cd1 Cl2 85.03(2) . 2_777 ?
Cl1 Cd1 Cl2 101.95(2) . 2_777 ?
Cl1 Cd1 Cl2 109.16(2) . . ?
N2 Cd1 Cl2 96.05(5) . 2_777 ?
N2 Cd1 Cl2 86.93(5) . . ?
N2 Cd1 Cl1 156.67(5) . . ?
N3 Cd1 Cl2 87.41(6) . . ?
N3 Cd1 Cl2 164.80(6) . 2_777 ?
N3 Cd1 Cl1 92.99(6) . . ?
N3 Cd1 N2 70.35(8) . . ?
N1 Cd1 Cl2 81.11(5) . 2_777 ?
N1 Cd1 Cl2 152.36(6) . . ?
N1 Cd1 Cl1 97.09(6) . . ?
N1 Cd1 N2 71.00(7) . . ?
N1 Cd1 N3 100.02(8) . . ?
Cd1 Cl2 Cd1 94.97(2) . 2_777 ?
C12 N2 Cd1 110.45(15) . . ?
C12 N2 C6 112.50(19) . . ?
C12 N2 C13 101.52(19) . . ?
C6 N2 Cd1 105.50(15) . . ?
C6 N2 C13 110.6(2) . . ?
C13 N2 Cd1 116.53(14) . . ?
C5 N3 Cd1 116.26(18) . . ?
C5 N3 C1 119.1(2) . . ?
C1 N3 Cd1 124.4(2) . . ?
C12 N4 C14 107.12(19) . . ?
C15 N4 C12 115.5(2) . . ?
C15 N4 C14 112.9(2) . . ?
C7 N1 Cd1 117.96(17) . . ?
C11 N1 Cd1 119.52(17) . . ?
C11 N1 C7 119.2(2) . . ?
N3 C5 C4 121.2(3) . . ?
N3 C5 C6 117.4(2) . . ?
C4 C5 C6 121.4(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.7(3) . . ?
N2 C12 H12 109.5 . . ?
N2 C12 C7 110.03(19) . . ?
N4 C12 N2 107.3(2) . . ?
N4 C12 H12 109.5 . . ?
N4 C12 C7 111.0(2) . . ?
C7 C12 H12 109.5 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
N1 C7 C12 116.0(2) . . ?
N1 C7 C8 121.9(2) . . ?
C8 C7 C12 122.0(2) . . ?
N2 C6 C5 112.3(2) . . ?
N2 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N2 C13 H13A 110.9 . . ?
N2 C13 H13B 110.9 . . ?
N2 C13 C14 104.4(2) . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
N1 C11 C10 122.4(3) . . ?
N1 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.3 . . ?
C21 C22 C17 119.4(2) . . ?
C23 C22 C21 121.3(2) . . ?
C23 C22 C17 119.3(2) . . ?
C18 C17 C22 117.4(2) . . ?
C16 C17 C22 120.0(2) . . ?
C16 C17 C18 122.5(2) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.8(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
N4 C14 C13 104.2(2) . . ?
N4 C14 H14A 110.9 . . ?
N4 C14 H14B 110.9 . . ?
C13 C14 H14A 110.9 . . ?
C13 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
C23 C24 C29 119.8(2) . . ?
C23 C24 C25 121.0(3) . . ?
C25 C24 C29 119.2(3) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.7(2) . . ?
C24 C23 H23 119.1 . . ?
C17 C16 C15 118.3(2) . . ?
C29 C16 C17 119.8(2) . . ?
C29 C16 C15 121.7(2) . . ?
N4 C15 C16 114.2(2) . . ?
N4 C15 H15A 108.7 . . ?
N4 C15 H15B 108.7 . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N3 C1 H1 118.7 . . ?
N3 C1 C2 122.7(3) . . ?
C2 C1 H1 118.7 . . ?
C28 C29 C24 116.9(2) . . ?
C16 C29 C28 123.8(2) . . ?
C16 C29 C24 119.3(2) . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C26 120.7(3) . . ?
C26 C27 H27 119.7 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25 119.4 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.4 . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
Cl4 C014 H01A 109.2 . . ?
Cl4 C014 H01B 109.2 . . ?
Cl3 C014 Cl4 111.90(17) . . ?
Cl3 C014 H01A 109.2 . . ?
Cl3 C014 H01B 109.2 . . ?
H01A C014 H01B 107.9 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 116.3 73.4 ?
2 0.500 0.500 1.000 31.0 7.6 ?

_olex2_submission_original_sample_id 18febc
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_25febc_1_0m_a_Cu_LAn_Cl2
_database_code_depnum_ccdc_archive 'CCDC 2203047'
loop_
_audit_author_name
_audit_author_address
'Raja Angamuthu'
;IIT Kanpur
India
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 Cl2 Cu N4'
_chemical_formula_sum            'C29 H26 Cl2 Cu N4'
_chemical_formula_weight         564.98
_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'
Cu Cu 0.3201 1.2651 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.9490(9)
_cell_length_b                   21.114(2)
_cell_length_c                   13.2684(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.251(3)
_cell_angle_gamma                90
_cell_volume                     2503.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.372
_cell_measurement_theta_min      2.475
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1288 before and 0.0585 after correction. The Ratio of minimum to maximum transmission is 0.8910. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29678
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.982
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4136
_reflns_number_total             4439
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.283
_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)+(0.0198P)²+10.4841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1194
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8) = Uanis(C7)
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C9(H9A,H9B), C7(H7A,H7B), C8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C3(H3), C12(H12), C14(H14), C13(H13), C6(H6), C23(H23),
 C5(H5), C28(H28), C25(H25), C18(H18), C20(H20), C27(H27), C19(H19), C26(H26),
 C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cu1 Cu 0.14640(6) 0.85016(2) 0.42922(4) 0.00972(14) Uani 1 1 d . . . . .
Cl2 Cl 0.02570(11) 0.78726(6) 0.28907(8) 0.0163(2) Uani 1 1 d . . . . .
Cl1 Cl 0.13954(13) 0.95089(5) 0.37515(9) 0.0215(3) Uani 1 1 d . . . . .
N1 N 0.3610(4) 0.83261(17) 0.3968(2) 0.0100(7) Uani 1 1 d . . . . .
N3 N -0.0410(4) 0.85116(18) 0.5081(2) 0.0118(7) Uani 1 1 d . . . . .
N4 N 0.3657(4) 0.69020(17) 0.5454(2) 0.0093(7) Uani 1 1 d . . . . .
N2 N 0.1861(4) 0.77217(16) 0.5163(3) 0.0093(7) Uani 1 1 d . . . . .
C10 C -0.0707(5) 0.7943(2) 0.5500(3) 0.0120(9) Uani 1 1 d . . . . .
C2 C 0.4079(5) 0.7737(2) 0.4200(3) 0.0100(9) Uani 1 1 d . . . . .
C11 C -0.1947(5) 0.7855(2) 0.6068(3) 0.0162(10) Uani 1 1 d . . . . .
H11 H -0.214181 0.745538 0.636134 0.019 Uiso 1 1 calc R . . . .
C4 C 0.6478(5) 0.7936(2) 0.3568(3) 0.0157(10) Uani 1 1 d . . . . .
H4 H 0.745456 0.780266 0.341961 0.019 Uiso 1 1 calc R . . . .
C3 C 0.5506(5) 0.7520(2) 0.4000(3) 0.0136(9) Uani 1 1 d . . . . .
H3 H 0.580119 0.709740 0.415590 0.016 Uiso 1 1 calc R . . . .
C12 C -0.2896(5) 0.8365(2) 0.6197(3) 0.0178(10) Uani 1 1 d . . . . .
H12 H -0.375485 0.831779 0.657968 0.021 Uiso 1 1 calc R . . . .
C16 C 0.4117(5) 0.5909(2) 0.4570(3) 0.0112(9) Uani 1 1 d . . . . .
C14 C -0.1331(5) 0.8997(2) 0.5212(3) 0.0153(9) Uani 1 1 d . . . . .
H14 H -0.112186 0.939459 0.491458 0.018 Uiso 1 1 calc R . . . .
C15 C 0.3249(5) 0.6227(2) 0.5376(3) 0.0116(9) Uani 1 1 d . . . . .
H15A H 0.216255 0.618597 0.520425 0.014 Uiso 1 1 calc R . . . .
H15B H 0.347493 0.601580 0.603294 0.014 Uiso 1 1 calc R . . . .
C13 C -0.2586(5) 0.8938(2) 0.5770(3) 0.0177(10) Uani 1 1 d . . . . .
H13 H -0.322544 0.929083 0.585531 0.021 Uiso 1 1 calc R . . . .
C6 C 0.4574(5) 0.8725(2) 0.3555(3) 0.0137(9) Uani 1 1 d . . . . .
H6 H 0.425086 0.914370 0.339508 0.016 Uiso 1 1 calc R . . . .
C29 C 0.3446(5) 0.5748(2) 0.3617(3) 0.0110(9) Uani 1 1 d . . . . .
C23 C 0.5879(5) 0.5375(2) 0.3093(3) 0.0147(9) Uani 1 1 d . . . . .
H23 H 0.646301 0.518294 0.260103 0.018 Uiso 1 1 calc R . . . .
C5 C 0.6012(5) 0.8552(2) 0.3355(3) 0.0169(10) Uani 1 1 d . . . . .
H5 H 0.667252 0.884799 0.307600 0.020 Uiso 1 1 calc R . . . .
C24 C 0.4363(5) 0.5482(2) 0.2865(3) 0.0153(9) Uani 1 1 d . . . . .
C28 C 0.1880(5) 0.5843(2) 0.3339(3) 0.0159(10) Uani 1 1 d . . . . .
H28 H 0.124707 0.601505 0.382025 0.019 Uiso 1 1 calc R . . . .
C9 C 0.0372(4) 0.7421(2) 0.5295(3) 0.0102(9) Uani 1 1 d . . . . .
H9A H 0.044021 0.711928 0.586649 0.012 Uiso 1 1 calc R . . . .
H9B H 0.003359 0.718817 0.467608 0.012 Uiso 1 1 calc R . . . .
C22 C 0.6560(5) 0.5543(2) 0.4023(3) 0.0140(9) Uani 1 1 d . . . . .
C25 C 0.3670(5) 0.5339(2) 0.1881(3) 0.0177(10) Uani 1 1 d . . . . .
H25 H 0.426567 0.516639 0.137823 0.021 Uiso 1 1 calc R . . . .
C7 C 0.3391(5) 0.7202(2) 0.6436(3) 0.0115(6) Uani 1 1 d . . . . .
H7A H 0.434475 0.726285 0.683950 0.014 Uiso 1 1 calc R . . . .
H7B H 0.271618 0.693752 0.682777 0.014 Uiso 1 1 calc R . . . .
C8 C 0.2666(5) 0.7836(2) 0.6167(3) 0.0115(6) Uani 1 1 d . . . . .
H8A H 0.195788 0.796243 0.667701 0.014 Uiso 1 1 calc R . . . .
H8B H 0.343234 0.817116 0.611790 0.014 Uiso 1 1 calc R . . . .
C17 C 0.5672(5) 0.5819(2) 0.4777(3) 0.0133(9) Uani 1 1 d . . . . .
C18 C 0.6425(5) 0.5994(2) 0.5718(3) 0.0149(9) Uani 1 1 d . . . . .
H18 H 0.586488 0.617540 0.623193 0.018 Uiso 1 1 calc R . . . .
C20 C 0.8780(5) 0.5629(2) 0.5154(4) 0.0183(10) Uani 1 1 d . . . . .
H20 H 0.982243 0.556456 0.529002 0.022 Uiso 1 1 calc R . . . .
C1 C 0.2936(4) 0.7306(2) 0.4669(3) 0.0089(8) Uani 1 1 d . . . . .
H1 H 0.240381 0.704134 0.413691 0.011 Uiso 1 1 calc R . . . .
C27 C 0.1293(5) 0.5692(2) 0.2405(3) 0.0174(10) Uani 1 1 d . . . . .
H27 H 0.025315 0.575216 0.224941 0.021 Uiso 1 1 calc R . . . .
C19 C 0.7916(5) 0.5907(2) 0.5892(4) 0.0173(10) Uani 1 1 d . . . . .
H19 H 0.838616 0.603478 0.651908 0.021 Uiso 1 1 calc R . . . .
C26 C 0.2202(5) 0.5444(2) 0.1656(4) 0.0195(10) Uani 1 1 d . . . . .
H26 H 0.177914 0.535312 0.099958 0.023 Uiso 1 1 calc R . . . .
C21 C 0.8120(5) 0.5452(2) 0.4245(3) 0.0175(10) Uani 1 1 d . . . . .
H21 H 0.871156 0.526572 0.375237 0.021 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
Cu1 Cl2 2.4821(12) . ?
Cu1 Cl1 2.2443(12) . ?
Cu1 N1 2.026(3) . ?
Cu1 N3 2.027(3) . ?
Cu1 N2 2.031(4) . ?
N1 C2 1.342(6) . ?
N1 C6 1.345(5) . ?
N3 C10 1.355(6) . ?
N3 C14 1.334(6) . ?
N4 C15 1.474(6) . ?
N4 C7 1.481(5) . ?
N4 C1 1.467(5) . ?
N2 C9 1.495(5) . ?
N2 C8 1.498(5) . ?
N2 C1 1.482(5) . ?
C10 C11 1.389(6) . ?
C10 C9 1.500(6) . ?
C2 C3 1.396(6) . ?
C2 C1 1.528(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(6) . ?
C4 C5 1.389(7) . ?
C3 H3 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.371(7) . ?
C16 C15 1.513(6) . ?
C16 C29 1.411(6) . ?
C16 C17 1.416(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.385(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C13 H13 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.378(6) . ?
C29 C24 1.442(6) . ?
C29 C28 1.442(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(6) . ?
C23 C22 1.391(6) . ?
C5 H5 0.9500 . ?
C24 C25 1.445(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.357(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C22 C17 1.436(6) . ?
C22 C21 1.424(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.349(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.522(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C17 C18 1.433(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.354(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.409(6) . ?
C20 C21 1.365(7) . ?
C1 H1 1.0000 . ?
C27 H27 0.9500 . ?
C27 C26 1.419(7) . ?
C19 H19 0.9500 . ?
C26 H26 0.9500 . ?
C21 H21 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
Cl1 Cu1 Cl2 105.35(5) . . ?
N1 Cu1 Cl2 96.93(10) . . ?
N1 Cu1 Cl1 96.58(10) . . ?
N1 Cu1 N3 159.00(14) . . ?
N1 Cu1 N2 80.51(14) . . ?
N3 Cu1 Cl2 93.16(10) . . ?
N3 Cu1 Cl1 98.44(11) . . ?
N3 Cu1 N2 80.66(14) . . ?
N2 Cu1 Cl2 92.69(10) . . ?
N2 Cu1 Cl1 161.95(10) . . ?
C2 N1 Cu1 114.1(3) . . ?
C2 N1 C6 118.3(4) . . ?
C6 N1 Cu1 127.6(3) . . ?
C10 N3 Cu1 112.9(3) . . ?
C14 N3 Cu1 127.7(3) . . ?
C14 N3 C10 119.4(4) . . ?
C15 N4 C7 115.1(3) . . ?
C1 N4 C15 114.6(3) . . ?
C1 N4 C7 106.9(3) . . ?
C9 N2 Cu1 106.4(2) . . ?
C9 N2 C8 110.6(3) . . ?
C8 N2 Cu1 115.8(3) . . ?
C1 N2 Cu1 109.0(2) . . ?
C1 N2 C9 114.0(3) . . ?
C1 N2 C8 101.4(3) . . ?
N3 C10 C11 121.5(4) . . ?
N3 C10 C9 115.7(4) . . ?
C11 C10 C9 122.9(4) . . ?
N1 C2 C3 122.5(4) . . ?
N1 C2 C1 115.9(3) . . ?
C3 C2 C1 121.5(4) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.5(4) . . ?
C12 C11 H11 120.8 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2(4) . . ?
C4 C3 H3 120.9 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C29 C16 C15 122.1(4) . . ?
C29 C16 C17 120.4(4) . . ?
C17 C16 C15 117.4(4) . . ?
N3 C14 H14 119.1 . . ?
N3 C14 C13 121.7(4) . . ?
C13 C14 H14 119.1 . . ?
N4 C15 C16 110.1(3) . . ?
N4 C15 H15A 109.6 . . ?
N4 C15 H15B 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
N1 C6 H6 118.7 . . ?
N1 C6 C5 122.7(4) . . ?
C5 C6 H6 118.7 . . ?
C16 C29 C24 118.9(4) . . ?
C16 C29 C28 123.6(4) . . ?
C24 C29 C28 117.4(4) . . ?
C24 C23 H23 119.2 . . ?
C24 C23 C22 121.6(4) . . ?
C22 C23 H23 119.2 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(4) . . ?
C6 C5 H5 120.6 . . ?
C29 C24 C25 118.3(4) . . ?
C23 C24 C29 120.0(4) . . ?
C23 C24 C25 121.7(4) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 C29 121.4(4) . . ?
C27 C28 H28 119.3 . . ?
N2 C9 C10 107.2(3) . . ?
N2 C9 H9A 110.3 . . ?
N2 C9 H9B 110.3 . . ?
C10 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
C23 C22 C17 119.3(4) . . ?
C23 C22 C21 121.6(4) . . ?
C21 C22 C17 119.0(4) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.9(4) . . ?
C26 C25 H25 119.1 . . ?
N4 C7 H7A 110.8 . . ?
N4 C7 H7B 110.8 . . ?
N4 C7 C8 104.9(3) . . ?
H7A C7 H7B 108.9 . . ?
C8 C7 H7A 110.8 . . ?
C8 C7 H7B 110.8 . . ?
N2 C8 C7 104.1(3) . . ?
N2 C8 H8A 110.9 . . ?
N2 C8 H8B 110.9 . . ?
C7 C8 H8A 110.9 . . ?
C7 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
C16 C17 C22 119.7(4) . . ?
C16 C17 C18 122.9(4) . . ?
C18 C17 C22 117.4(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.1(4) . . ?
N4 C1 N2 107.5(3) . . ?
N4 C1 C2 111.0(3) . . ?
N4 C1 H1 110.4 . . ?
N2 C1 C2 107.1(3) . . ?
N2 C1 H1 110.4 . . ?
C2 C1 H1 110.4 . . ?
C28 C27 H27 119.4 . . ?
C28 C27 C26 121.2(4) . . ?
C26 C27 H27 119.4 . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C25 C26 C27 119.7(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 121.1(4) . . ?
C20 C21 H21 119.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
