# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2311800'
loop_
_audit_author_name
_audit_author_address
'Ashish Kumar'
;Banaras Hindu University
India
;
_audit_update_record             
;
2023-12-08 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '[Zn(L)]2'
_chemical_name_common            'Complex 1'
_chemical_formula_moiety         'C74 H78 N10 O4 Zn2, 2(C H2Cl2)'
_chemical_formula_sum            'C38 H41 Cl2 N5 O2 Zn'
_chemical_compound_source        Synthesized
_exptl_crystal_recrystallization_method 'DCM, Methanol'
_chemical_melting_point          312

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         736.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'

_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'
_chemical_absolute_configuration unk

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'

_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.
;

_cell_length_a                   25.8134(11)
_cell_length_b                   8.4530(5)
_cell_length_c                   19.2889(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.653(5)
_cell_angle_gamma                90
_cell_volume                     4052.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    35290
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      27.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   .757
_exptl_transmission_factor_max   .857
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_exptl_absorpt_coefficient_mu    0.774
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35290
_diffrn_reflns_av_unetI/netI     0.1090
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.357
_diffrn_reflns_theta_max         27.064
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             8301
_reflns_number_gt                3638
_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       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0959P)²] 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         8301
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.1959
_refine_ls_wR_factor_gt          0.1710
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.935
_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
Zn1 Zn 0.25682(2) 0.49725(6) 0.41166(2) 0.0580(2) Uani 1 1 d . . . . .
O2 O 0.20908(10) 0.4426(4) 0.32072(15) 0.0645(9) Uani 1 1 d . . . . .
O1 O 0.20865(10) 0.5491(4) 0.46766(16) 0.0661(9) Uani 1 1 d . . . . .
N1 N 0.50030(12) 0.3368(4) 0.55806(16) 0.0533(9) Uani 1 1 d . . . . .
N2 N 0.30710(12) 0.3602(4) 0.48568(18) 0.0555(10) Uani 1 1 d . . . . .
N4 N 0.30664(11) 0.6362(4) 0.37427(18) 0.0530(9) Uani 1 1 d . . . . .
N3 N 0.13655(14) 0.5631(5) 0.6680(2) 0.0642(10) Uani 1 1 d . . . . .
C11 C 0.35558(15) 0.6936(5) 0.4197(2) 0.0488(11) Uani 1 1 d . . . . .
C2 C 0.45415(14) 0.2924(5) 0.5098(2) 0.0472(10) Uani 1 1 d . . . . .
C4 C 0.35594(15) 0.3000(5) 0.4744(2) 0.0513(11) Uani 1 1 d . . . . .
N5 N 0.13487(15) 0.4366(5) 0.06852(19) 0.0699(11) Uani 1 1 d . . . . .
C9 C 0.45313(15) 0.7075(5) 0.4558(2) 0.0505(11) Uani 1 1 d . . . . .
C10 C 0.40445(14) 0.6568(5) 0.4082(2) 0.0515(11) Uani 1 1 d . . . . .
H10 H 0.405396 0.597050 0.368118 0.062 Uiso 1 1 calc R U . . .
C29 C 0.21394(15) 0.4867(5) 0.2574(2) 0.0472(11) Uani 1 1 d . . . . .
C3 C 0.40451(14) 0.3416(5) 0.5219(2) 0.0528(11) Uani 1 1 d . . . . .
H3 H 0.404770 0.402358 0.562181 0.063 Uiso 1 1 calc R U . . .
C17 C 0.25780(15) 0.4151(6) 0.5750(2) 0.0528(11) Uani 1 1 d . . . . .
C19 C 0.17470(15) 0.5539(5) 0.5669(2) 0.0546(12) Uani 1 1 d . . . . .
H19 H 0.145928 0.613352 0.539999 0.065 Uiso 1 1 calc R U . . .
C5 C 0.35451(16) 0.2067(6) 0.4134(2) 0.0556(12) Uani 1 1 d . . . . .
C20 C 0.17587(16) 0.5163(5) 0.6384(2) 0.0510(11) Uani 1 1 d . . . . .
C13 C 0.40017(16) 0.8399(5) 0.5258(2) 0.0621(13) Uani 1 1 d . . . . .
H13 H 0.398721 0.902080 0.565038 0.074 Uiso 1 1 calc R U . . .
C21 C 0.22051(16) 0.4277(6) 0.6782(2) 0.0626(12) Uani 1 1 d . . . . .
H21 H 0.223508 0.402359 0.726060 0.075 Uiso 1 1 calc R U . . .
C8 C 0.45122(15) 0.8004(5) 0.5156(2) 0.0552(12) Uani 1 1 d . . . . .
C30 C 0.17433(15) 0.4433(5) 0.1966(2) 0.0526(11) Uani 1 1 d . . . . .
H30 H 0.145536 0.384114 0.202808 0.063 Uiso 1 1 calc R U . . .
C16 C 0.29968(15) 0.3525(5) 0.5503(2) 0.0572(12) Uani 1 1 d . . . . .
H16 H 0.325934 0.297745 0.584347 0.069 Uiso 1 1 calc R U . . .
C12 C 0.35319(15) 0.7886(6) 0.4795(2) 0.0588(12) Uani 1 1 d . . . . .
C7 C 0.45203(16) 0.1994(5) 0.4481(2) 0.0544(11) Uani 1 1 d . . . . .
C6 C 0.40164(16) 0.1587(6) 0.4016(2) 0.0653(13) Uani 1 1 d . . . . .
H6 H 0.400598 0.096614 0.361470 0.078 Uiso 1 1 calc R U . . .
C32 C 0.21969(17) 0.5698(6) 0.1190(2) 0.0639(12) Uani 1 1 d . . . . .
H32 H 0.222524 0.595434 0.073301 0.077 Uiso 1 1 calc R U . . .
C28 C 0.25751(15) 0.5793(5) 0.2492(2) 0.0514(11) Uani 1 1 d . . . . .
C18 C 0.21343(15) 0.5081(5) 0.5345(2) 0.0507(11) Uani 1 1 d . . . . .
C1 C 0.49939(16) 0.8474(5) 0.5635(2) 0.0642(13) Uani 1 1 d . . . . .
H1 H 0.499049 0.909827 0.603016 0.077 Uiso 1 1 calc R U . . .
C33 C 0.25804(16) 0.6155(5) 0.1775(2) 0.0609(13) Uani 1 1 d . . . . .
H33 H 0.286687 0.674480 0.170742 0.073 Uiso 1 1 calc R U . . .
C22 C 0.25860(16) 0.3800(6) 0.6472(2) 0.0621(13) Uani 1 1 d . . . . .
H22 H 0.287143 0.320587 0.674620 0.075 Uiso 1 1 calc R U . . .
C27 C 0.30056(15) 0.6424(5) 0.3047(2) 0.0576(12) Uani 1 1 d . . . . .
H27 H 0.327531 0.693930 0.289811 0.069 Uiso 1 1 calc R U . . .
C31 C 0.17473(17) 0.4820(5) 0.1271(2) 0.0558(12) Uani 1 1 d . . . . .
C23 C 0.1367(2) 0.5209(6) 0.7431(3) 0.0762(15) Uani 1 1 d . . . . .
H23A H 0.100098 0.521718 0.747233 0.091 Uiso 1 1 calc R U . . .
H23B H 0.150880 0.414772 0.753824 0.091 Uiso 1 1 calc R U . . .
C14 C 0.30111(17) 0.1587(6) 0.3614(2) 0.0826(16) Uani 1 1 d . . . . .
H14A H 0.272008 0.202264 0.377508 0.124 Uiso 1 1 calc R U . . .
H14B H 0.299398 0.198244 0.314210 0.124 Uiso 1 1 calc R U . . .
H14C H 0.298309 0.045479 0.359877 0.124 Uiso 1 1 calc R U . . .
C25 C 0.09424(17) 0.6707(6) 0.6314(3) 0.0746(14) Uani 1 1 d . . . . .
H25A H 0.108956 0.745372 0.603593 0.089 Uiso 1 1 calc R U . . .
H25B H 0.082293 0.730316 0.667227 0.089 Uiso 1 1 calc R U . . .
C34 C 0.1360(2) 0.4809(6) -0.0059(3) 0.0869(17) Uani 1 1 d . . . . .
H34A H 0.099476 0.485148 -0.036692 0.104 Uiso 1 1 calc R U . . .
H34B H 0.151681 0.585354 -0.005149 0.104 Uiso 1 1 calc R U . . .
C36 C 0.0931(2) 0.3302(6) 0.0747(3) 0.0886(17) Uani 1 1 d . . . . .
H36A H 0.108142 0.253111 0.111936 0.106 Uiso 1 1 calc R U . . .
H36B H 0.080024 0.273491 0.029622 0.106 Uiso 1 1 calc R U . . .
C15 C 0.29979(15) 0.8351(6) 0.4931(2) 0.0787(16) Uani 1 1 d . . . . .
H15A H 0.270751 0.790436 0.456320 0.118 Uiso 1 1 calc R U . . .
H15B H 0.298393 0.795839 0.539314 0.118 Uiso 1 1 calc R U . . .
H15C H 0.296566 0.948243 0.492404 0.118 Uiso 1 1 calc R U . . .
C24 C 0.1699(2) 0.6334(6) 0.7964(3) 0.0963(18) Uani 1 1 d . . . . .
H24A H 0.169111 0.602868 0.844057 0.144 Uiso 1 1 calc R U . . .
H24B H 0.206292 0.631432 0.793037 0.144 Uiso 1 1 calc R U . . .
H24C H 0.155554 0.738287 0.786452 0.144 Uiso 1 1 calc R U . . .
C37 C 0.0463(2) 0.4127(8) 0.0925(3) 0.104(2) Uani 1 1 d . . . . .
H37A H 0.019757 0.335857 0.095970 0.156 Uiso 1 1 calc R U . . .
H37B H 0.058844 0.467099 0.137659 0.156 Uiso 1 1 calc R U . . .
H37C H 0.030714 0.487488 0.055311 0.156 Uiso 1 1 calc R U . . .
C26 C 0.04601(18) 0.5896(7) 0.5817(3) 0.0958(18) Uani 1 1 d . . . . .
H26A H 0.019736 0.667502 0.559370 0.144 Uiso 1 1 calc R U . . .
H26B H 0.057217 0.532416 0.545191 0.144 Uiso 1 1 calc R U . . .
H26C H 0.030526 0.517344 0.608893 0.144 Uiso 1 1 calc R U . . .
C35 C 0.1673(3) 0.3672(7) -0.0360(3) 0.125(2) Uani 1 1 d . . . . .
H35A H 0.167150 0.399343 -0.083768 0.188 Uiso 1 1 calc R U . . .
H35B H 0.203658 0.364122 -0.006135 0.188 Uiso 1 1 calc R U . . .
H35C H 0.151491 0.263989 -0.037656 0.188 Uiso 1 1 calc R U . . .
Cl2 Cl 0.05614(9) 0.3191(4) 0.31331(18) 0.2058(12) Uani 1 1 d . . . . .
Cl1 Cl 0.05599(10) 0.6515(4) 0.3338(2) 0.2494(18) Uani 1 1 d . . . . .
C38 C 0.0913(2) 0.4872(7) 0.3499(4) 0.126(3) Uani 1 1 d . . . . .
H38A H 0.104466 0.473251 0.401626 0.151 Uiso 1 1 calc R U . . .
H38B H 0.122292 0.498178 0.330995 0.151 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
Zn1 O1 1.905(3) . ?
Zn1 O2 1.909(3) . ?
Zn1 N4 2.014(3) . ?
Zn1 N2 2.016(3) . ?
O2 C29 1.315(5) . ?
O1 C18 1.309(5) . ?
N1 C2 1.353(4) . ?
N1 C9 1.353(5) 3_666 ?
N2 C16 1.312(5) . ?
N2 C4 1.429(5) . ?
N4 C27 1.310(5) . ?
N4 C11 1.415(5) . ?
N3 C20 1.352(5) . ?
N3 C25 1.450(5) . ?
N3 C23 1.491(6) . ?
C11 C10 1.374(5) . ?
C11 C12 1.421(6) . ?
C2 C7 1.415(6) . ?
C2 C3 1.425(5) . ?
C4 C3 1.383(5) . ?
C4 C5 1.409(6) . ?
N5 C31 1.363(5) . ?
N5 C36 1.433(6) . ?
N5 C34 1.492(6) . ?
C9 C8 1.406(6) . ?
C9 C10 1.408(5) . ?
C10 H10 0.9300 . ?
C29 C30 1.382(5) . ?
C29 C28 1.414(5) . ?
C3 H3 0.9300 . ?
C17 C16 1.398(6) . ?
C17 C22 1.418(5) . ?
C17 C18 1.434(5) . ?
C19 C18 1.369(6) . ?
C19 C20 1.409(6) . ?
C19 H19 0.9300 . ?
C5 C6 1.359(5) . ?
C5 C14 1.524(5) . ?
C20 C21 1.414(6) . ?
C13 C12 1.368(5) . ?
C13 C8 1.424(5) . ?
C13 H13 0.9300 . ?
C21 C22 1.344(6) . ?
C21 H21 0.9300 . ?
C8 C1 1.392(5) . ?
C30 C31 1.382(6) . ?
C30 H30 0.9300 . ?
C16 H16 0.9300 . ?
C12 C15 1.523(5) . ?
C7 C1 1.389(5) 3_666 ?
C7 C6 1.409(5) . ?
C6 H6 0.9300 . ?
C32 C33 1.342(5) . ?
C32 C31 1.421(6) . ?
C32 H32 0.9300 . ?
C28 C33 1.420(5) . ?
C28 C27 1.422(5) . ?
C1 H1 0.9300 . ?
C33 H33 0.9300 . ?
C22 H22 0.9300 . ?
C27 H27 0.9300 . ?
C23 C24 1.489(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C25 C26 1.516(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C34 C35 1.471(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C36 C37 1.513(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
Cl2 C38 1.730(7) . ?
Cl1 C38 1.643(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?

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
O1 Zn1 O2 102.61(12) . . ?
O1 Zn1 N4 130.29(14) . . ?
O2 Zn1 N4 97.37(13) . . ?
O1 Zn1 N2 97.16(13) . . ?
O2 Zn1 N2 130.12(14) . . ?
N4 Zn1 N2 103.74(12) . . ?
C29 O2 Zn1 125.8(3) . . ?
C18 O1 Zn1 126.5(3) . . ?
C2 N1 C9 116.8(4) . 3_666 ?
C16 N2 C4 119.1(3) . . ?
C16 N2 Zn1 118.0(3) . . ?
C4 N2 Zn1 121.5(3) . . ?
C27 N4 C11 117.5(3) . . ?
C27 N4 Zn1 118.6(3) . . ?
C11 N4 Zn1 121.8(3) . . ?
C20 N3 C25 122.1(4) . . ?
C20 N3 C23 122.3(4) . . ?
C25 N3 C23 115.3(4) . . ?
C10 C11 N4 121.9(4) . . ?
C10 C11 C12 120.1(4) . . ?
N4 C11 C12 118.0(4) . . ?
N1 C2 C7 124.1(4) . . ?
N1 C2 C3 118.0(4) . . ?
C7 C2 C3 117.9(3) . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 N2 119.2(4) . . ?
C5 C4 N2 120.0(3) . . ?
C31 N5 C36 121.6(4) . . ?
C31 N5 C34 121.4(4) . . ?
C36 N5 C34 116.6(4) . . ?
N1 C9 C8 123.1(4) 3_666 . ?
N1 C9 C10 118.1(4) 3_666 . ?
C8 C9 C10 118.8(4) . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
O2 C29 C30 118.6(4) . . ?
O2 C29 C28 122.6(3) . . ?
C30 C29 C28 118.8(4) . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C16 C17 C22 116.6(4) . . ?
C16 C17 C18 126.8(4) . . ?
C22 C17 C18 116.5(4) . . ?
C18 C19 C20 123.8(4) . . ?
C18 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 C14 120.2(4) . . ?
C4 C5 C14 120.9(4) . . ?
N3 C20 C19 121.9(4) . . ?
N3 C20 C21 121.4(4) . . ?
C19 C20 C21 116.8(4) . . ?
C12 C13 C8 121.7(4) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C1 C8 C9 118.7(4) . . ?
C1 C8 C13 122.4(4) . . ?
C9 C8 C13 118.9(4) . . ?
C31 C30 C29 124.2(4) . . ?
C31 C30 H30 117.9 . . ?
C29 C30 H30 117.9 . . ?
N2 C16 C17 129.0(4) . . ?
N2 C16 H16 115.5 . . ?
C17 C16 H16 115.5 . . ?
C13 C12 C11 119.0(4) . . ?
C13 C12 C15 119.3(4) . . ?
C11 C12 C15 121.7(4) . . ?
C1 C7 C6 123.2(4) 3_666 . ?
C1 C7 C2 117.5(4) 3_666 . ?
C6 C7 C2 119.3(4) . . ?
C5 C6 C7 122.4(4) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C29 C28 C33 116.4(4) . . ?
C29 C28 C27 127.4(4) . . ?
C33 C28 C27 116.2(4) . . ?
O1 C18 C19 119.2(4) . . ?
O1 C18 C17 122.0(4) . . ?
C19 C18 C17 118.8(4) . . ?
C7 C1 C8 119.8(4) 3_666 . ?
C7 C1 H1 120.1 3_666 . ?
C8 C1 H1 120.1 . . ?
C32 C33 C28 123.9(4) . . ?
C32 C33 H33 118.0 . . ?
C28 C33 H33 118.0 . . ?
C21 C22 C17 123.8(4) . . ?
C21 C22 H22 118.1 . . ?
C17 C22 H22 118.1 . . ?
N4 C27 C28 127.5(4) . . ?
N4 C27 H27 116.2 . . ?
C28 C27 H27 116.2 . . ?
N5 C31 C30 122.4(4) . . ?
N5 C31 C32 120.8(4) . . ?
C30 C31 C32 116.8(4) . . ?
C24 C23 N3 111.6(4) . . ?
C24 C23 H23A 109.3 . . ?
N3 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
N3 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C25 C26 114.0(4) . . ?
N3 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
N3 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.6 . . ?
C35 C34 N5 111.8(5) . . ?
C35 C34 H34A 109.3 . . ?
N5 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
N5 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
N5 C36 C37 113.2(5) . . ?
N5 C36 H36A 108.9 . . ?
C37 C36 H36A 108.9 . . ?
N5 C36 H36B 108.9 . . ?
C37 C36 H36B 108.9 . . ?
H36A C36 H36B 107.8 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Cl1 C38 Cl2 114.4(4) . . ?
Cl1 C38 H38A 108.6 . . ?
Cl2 C38 H38A 108.6 . . ?
Cl1 C38 H38B 108.6 . . ?
Cl2 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.065



_exptl_crystal_preparation       Luminescent
