# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_bdzn_a
_database_code_depnum_ccdc_archive 'CCDC 1895972'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H49 Cl4 N12 O19 Zn4'
_chemical_formula_weight         1849.64

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'
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'

_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                   14.6802(6)
_cell_length_b                   16.8579(9)
_cell_length_c                   16.1761(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.378(3)
_cell_angle_gamma                90
_cell_volume                     3978.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9142
_cell_measurement_theta_min      6.27
_cell_measurement_theta_max      27.03

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_F_000             2276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.404
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31890
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         6.271
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             6835
_reflns_number_gt                5678
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0547P)²+2.7925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6835
_refine_ls_number_parameters     539
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.036
_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 -0.09321(2) 0.33175(2) 0.91310(2) 0.03455(11) Uani 1 1 d . . . . .
Zn2 Zn 0.36859(2) 0.35148(2) 0.56064(2) 0.03590(11) Uani 1 1 d . . . . .
Cl2 Cl 0.34511(9) 0.49303(6) 0.18354(5) 0.0749(3) Uani 1 1 d . . . . .
Cl1 Cl -0.17168(10) 0.45964(6) 1.27929(5) 0.0835(4) Uani 1 1 d . . . . .
O1 O 0.02075(15) 0.33855(13) 0.85791(14) 0.0467(5) Uani 1 1 d . . . . .
O5 O 0.81721(15) 0.30381(14) 0.81463(13) 0.0470(5) Uani 1 1 d . . . . .
N2 N -0.11419(15) 0.37425(13) 1.03052(13) 0.0309(5) Uani 1 1 d . . . . .
O7 O 0.48940(15) 0.33487(13) 0.62455(14) 0.0492(5) Uani 1 1 d . . . . .
O3 O 0.28129(17) 0.33169(16) 0.64135(15) 0.0589(6) Uani 1 1 d . . . . .
N5 N 0.35791(16) 0.39785(14) 0.44085(14) 0.0348(5) Uani 1 1 d . . . . .
O8 O 0.46076(18) 0.21721(16) 0.67966(16) 0.0661(7) Uani 1 1 d . . . . .
N6 N 0.34920(18) 0.24850(15) 0.48120(15) 0.0412(6) Uani 1 1 d . . . . .
O2 O 0.01250(17) 0.21524(14) 0.80633(15) 0.0567(6) Uani 1 1 d . . . . .
N1 N -0.09382(17) 0.22645(14) 0.98770(15) 0.0384(5) Uani 1 1 d . . . . .
N3 N -0.10356(17) 0.46211(15) 0.89997(14) 0.0393(6) Uani 1 1 d . . . . .
O6 O 0.72224(18) 0.31719(18) 0.90989(15) 0.0652(7) Uani 1 1 d . . . . .
N4 N 0.38489(18) 0.48026(16) 0.57695(15) 0.0439(6) Uani 1 1 d . . . . .
O11 O 0.1357(2) 0.4040(2) 0.38884(19) 0.0831(9) Uani 1 1 d D . . . .
H11A H 0.149(4) 0.381(3) 0.436(2) 0.125 Uiso 1 1 d D U . . .
H11B H 0.087(3) 0.378(3) 0.370(3) 0.125 Uiso 1 1 d D U . . .
C29 C -0.12232(18) 0.45179(16) 1.04388(16) 0.0322(6) Uani 1 1 d . . . . .
C28 C -0.11550(19) 0.50278(17) 0.96960(17) 0.0342(6) Uani 1 1 d . . . . .
C34 C -0.1157(2) 0.23717(17) 1.06568(17) 0.0356(6) Uani 1 1 d . . . . .
C19 C 0.3429(2) 0.26321(18) 0.39924(18) 0.0394(7) Uani 1 1 d . . . . .
C33 C -0.12441(19) 0.32130(16) 1.09078(16) 0.0325(6) Uani 1 1 d . . . . .
C41 C 0.3467(2) 0.34800(17) 0.37625(17) 0.0365(6) Uani 1 1 d . . . . .
C30 C -0.1385(2) 0.48051(18) 1.12088(18) 0.0424(7) Uani 1 1 d . . . . .
H30 H -0.141917 0.534708 1.130772 0.051 Uiso 1 1 calc R U . . .
C32 C -0.1431(2) 0.34576(18) 1.16906(18) 0.0417(7) Uani 1 1 d . . . . .
H32 H -0.151077 0.309312 1.210793 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3622(2) 0.47629(17) 0.42931(18) 0.0378(6) Uani 1 1 d . . . . .
O4 O 0.1659(2) 0.3853(3) 0.56340(19) 0.1073(13) Uani 1 1 d . . . . .
C8 C 0.7382(2) 0.30564(18) 0.83820(19) 0.0413(7) Uani 1 1 d . . . . .
C40 C 0.0391(2) 0.28457(19) 0.80750(18) 0.0396(7) Uani 1 1 d . . . . .
C39 C 0.0968(2) 0.31039(19) 0.7440(2) 0.0451(7) Uani 1 1 d . . . . .
C6 C 0.5938(2) 0.28420(19) 0.7269(2) 0.0468(8) Uani 1 1 d . . . . .
C17 C 0.3411(2) 0.3757(2) 0.29525(18) 0.0443(7) Uani 1 1 d . . . . .
H17 H 0.333450 0.341006 0.250329 0.053 Uiso 1 1 calc R U . . .
C2 C 0.1415(2) 0.32960(19) 0.6903(2) 0.0460(7) Uani 1 1 d . . . . .
C27 C -0.1203(2) 0.58426(18) 0.9710(2) 0.0448(7) Uani 1 1 d . . . . .
H27 H -0.127715 0.611059 1.020017 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6610(2) 0.29247(19) 0.77457(19) 0.0449(7) Uani 1 1 d . . . . .
C35 C -0.1302(3) 0.17407(18) 1.1170(2) 0.0490(8) Uani 1 1 d . . . . .
H35 H -0.144822 0.182644 1.170819 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3577(2) 0.5084(2) 0.35006(19) 0.0472(8) Uani 1 1 d . . . . .
H15 H 0.361535 0.562816 0.341814 0.057 Uiso 1 1 calc R U . . .
C5 C 0.5071(2) 0.2760(2) 0.67273(18) 0.0434(7) Uani 1 1 d . . . . .
C13 C 0.3764(2) 0.52347(18) 0.50723(18) 0.0384(7) Uani 1 1 d . . . . .
C38 C -0.0867(3) 0.15225(18) 0.9598(2) 0.0492(8) Uani 1 1 d . . . . .
H38 H -0.071813 0.144715 0.905938 0.059 Uiso 1 1 calc R U . . .
C31 C -0.1492(2) 0.42607(19) 1.18248(18) 0.0448(7) Uani 1 1 d . . . . .
C1 C 0.1989(2) 0.3507(2) 0.6251(2) 0.0463(8) Uani 1 1 d . . . . .
C12 C 0.3826(3) 0.6055(2) 0.5092(2) 0.0558(9) Uani 1 1 d . . . . .
H12 H 0.375093 0.634802 0.460239 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3472(2) 0.4559(2) 0.28346(19) 0.0488(8) Uani 1 1 d . . . . .
C26 C -0.1140(3) 0.6256(2) 0.8979(2) 0.0546(9) Uani 1 1 d . . . . .
H26 H -0.117864 0.680647 0.897201 0.066 Uiso 1 1 calc R U . . .
C24 C -0.0969(3) 0.5039(2) 0.8303(2) 0.0533(9) Uani 1 1 d . . . . .
H24 H -0.088411 0.476339 0.781943 0.064 Uiso 1 1 calc R U . . .
C23 C 0.3458(3) 0.1734(2) 0.5069(2) 0.0546(9) Uani 1 1 d . . . . .
H23 H 0.350551 0.163322 0.563743 0.066 Uiso 1 1 calc R U . . .
C20 C 0.3339(3) 0.2026(2) 0.3411(2) 0.0561(9) Uani 1 1 d . . . . .
H20 H 0.330575 0.213573 0.284511 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4000(3) 0.6428(2) 0.5850(3) 0.0657(11) Uani 1 1 d . . . . .
H11 H 0.403646 0.697796 0.587772 0.079 Uiso 1 1 calc R U . . .
C25 C -0.1020(3) 0.5851(2) 0.8267(2) 0.0606(10) Uani 1 1 d . . . . .
H25 H -0.097406 0.611947 0.777135 0.073 Uiso 1 1 calc R U . . .
C36 C -0.1226(3) 0.0978(2) 1.0869(2) 0.0585(9) Uani 1 1 d . . . . .
H36 H -0.132382 0.054474 1.120352 0.070 Uiso 1 1 calc R U . . .
C10 C 0.4119(3) 0.5984(2) 0.6561(3) 0.0665(11) Uani 1 1 d . . . . .
H10 H 0.425812 0.622545 0.707661 0.080 Uiso 1 1 calc R U . . .
C9 C 0.4029(3) 0.5178(2) 0.6499(2) 0.0582(9) Uani 1 1 d . . . . .
H9 H 0.409496 0.487799 0.698402 0.070 Uiso 1 1 calc R U . . .
C22 C 0.3357(3) 0.1103(2) 0.4527(2) 0.0649(10) Uani 1 1 d . . . . .
H22 H 0.332769 0.058592 0.472199 0.078 Uiso 1 1 calc R U . . .
C37 C -0.1007(3) 0.0863(2) 1.0076(2) 0.0579(9) Uani 1 1 d . . . . .
H37 H -0.095260 0.035439 0.986473 0.069 Uiso 1 1 calc R U . . .
C21 C 0.3301(3) 0.1257(2) 0.3693(2) 0.0679(11) Uani 1 1 d . . . . .
H21 H 0.323594 0.084054 0.331371 0.082 Uiso 1 1 calc R U . . .
O9 O 0.3493(4) 0.9244(3) 0.4934(4) 0.0736(15) Uani 0.5 1 d . U P . .
H9A H 0.295597 0.911831 0.480905 0.110 Uiso 1 1 calc R U . . .
C3 C 0.4026(7) 0.8847(6) 0.4451(7) 0.089(3) Uani 0.5 1 d . U P . .
H3A H 0.420082 0.919375 0.402507 0.134 Uiso 0.5 1 calc R U P . .
H3B H 0.369194 0.840346 0.419794 0.134 Uiso 0.5 1 calc R U P . .
H3C H 0.456478 0.865976 0.478409 0.134 Uiso 0.5 1 calc R U P . .


_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 1.985(2) . ?
Zn1 O5 2.006(2) 1_455 ?
Zn1 N2 2.085(2) . ?
Zn1 N1 2.147(2) . ?
Zn1 N3 2.211(3) . ?
Zn2 O3 1.957(2) . ?
Zn2 O7 1.971(2) . ?
Zn2 N5 2.079(2) . ?
Zn2 N6 2.160(2) . ?
Zn2 N4 2.197(3) . ?
Cl2 C16 1.730(3) . ?
Cl1 C31 1.731(3) . ?
O1 C40 1.271(3) . ?
O5 C8 1.261(4) . ?
N2 C29 1.333(4) . ?
N2 C33 1.342(3) . ?
O7 C5 1.270(4) . ?
O3 C1 1.251(4) . ?
N5 C41 1.337(4) . ?
N5 C14 1.338(4) . ?
O8 C5 1.215(4) . ?
N6 C23 1.335(4) . ?
N6 C19 1.342(4) . ?
O2 C40 1.232(4) . ?
N1 C38 1.338(4) . ?
N1 C34 1.348(4) . ?
N3 C24 1.341(4) . ?
N3 C28 1.346(4) . ?
O6 C8 1.224(4) . ?
N4 C13 1.337(4) . ?
N4 C9 1.339(4) . ?
O11 H11A 0.86(2) . ?
O11 H11B 0.86(2) . ?
C29 C30 1.381(4) . ?
C29 C28 1.490(4) . ?
C28 C27 1.376(4) . ?
C34 C35 1.381(4) . ?
C34 C33 1.485(4) . ?
C19 C20 1.385(4) . ?
C19 C41 1.480(4) . ?
C33 C32 1.388(4) . ?
C41 C17 1.385(4) . ?
C30 C31 1.377(4) . ?
C30 H30 0.9300 . ?
C32 C31 1.376(4) . ?
C32 H32 0.9300 . ?
C14 C15 1.386(4) . ?
C14 C13 1.485(4) . ?
O4 C1 1.210(4) . ?
C8 C7 1.461(4) . ?
C40 C39 1.468(4) . ?
C39 C2 1.191(4) . ?
C6 C7 1.191(4) . ?
C6 C5 1.469(4) . ?
C17 C16 1.370(5) . ?
C17 H17 0.9300 . ?
C2 C1 1.464(4) . ?
C27 C26 1.384(5) . ?
C27 H27 0.9300 . ?
C35 C36 1.384(5) . ?
C35 H35 0.9300 . ?
C15 C16 1.389(5) . ?
C15 H15 0.9300 . ?
C13 C12 1.386(5) . ?
C38 C37 1.382(5) . ?
C38 H38 0.9300 . ?
C12 C11 1.375(5) . ?
C12 H12 0.9300 . ?
C26 C25 1.365(5) . ?
C26 H26 0.9300 . ?
C24 C25 1.373(5) . ?
C24 H24 0.9300 . ?
C23 C22 1.377(5) . ?
C23 H23 0.9300 . ?
C20 C21 1.378(5) . ?
C20 H20 0.9300 . ?
C11 C10 1.367(6) . ?
C11 H11 0.9300 . ?
C25 H25 0.9300 . ?
C36 C37 1.371(5) . ?
C36 H36 0.9300 . ?
C10 C9 1.368(5) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C22 C21 1.367(5) . ?
C22 H22 0.9300 . ?
C37 H37 0.9300 . ?
C21 H21 0.9300 . ?
O9 C3 1.344(11) . ?
O9 H9A 0.8200 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

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 O5 99.63(9) . 1_455 ?
O1 Zn1 N2 127.38(9) . . ?
O5 Zn1 N2 130.85(9) 1_455 . ?
O1 Zn1 N1 110.91(10) . . ?
O5 Zn1 N1 102.06(9) 1_455 . ?
N2 Zn1 N1 76.22(9) . . ?
O1 Zn1 N3 87.24(9) . . ?
O5 Zn1 N3 97.19(9) 1_455 . ?
N2 Zn1 N3 74.36(9) . . ?
N1 Zn1 N3 150.58(9) . . ?
O3 Zn2 O7 104.10(10) . . ?
O3 Zn2 N5 134.32(10) . . ?
O7 Zn2 N5 120.83(9) . . ?
O3 Zn2 N6 101.95(10) . . ?
O7 Zn2 N6 104.43(10) . . ?
N5 Zn2 N6 75.90(9) . . ?
O3 Zn2 N4 99.15(10) . . ?
O7 Zn2 N4 89.87(10) . . ?
N5 Zn2 N4 74.72(9) . . ?
N6 Zn2 N4 150.60(9) . . ?
C40 O1 Zn1 119.80(19) . . ?
C8 O5 Zn1 107.33(19) . 1_655 ?
C29 N2 C33 121.0(2) . . ?
C29 N2 Zn1 120.66(17) . . ?
C33 N2 Zn1 118.22(18) . . ?
C5 O7 Zn2 122.9(2) . . ?
C1 O3 Zn2 120.4(2) . . ?
C41 N5 C14 121.0(2) . . ?
C41 N5 Zn2 118.83(19) . . ?
C14 N5 Zn2 120.12(19) . . ?
C23 N6 C19 118.8(3) . . ?
C23 N6 Zn2 125.7(2) . . ?
C19 N6 Zn2 115.4(2) . . ?
C38 N1 C34 118.5(3) . . ?
C38 N1 Zn1 125.3(2) . . ?
C34 N1 Zn1 115.56(18) . . ?
C24 N3 C28 117.6(3) . . ?
C24 N3 Zn1 126.3(2) . . ?
C28 N3 Zn1 116.08(18) . . ?
C13 N4 C9 118.4(3) . . ?
C13 N4 Zn2 116.01(19) . . ?
C9 N4 Zn2 125.5(2) . . ?
H11A O11 H11B 100(4) . . ?
N2 C29 C30 121.2(2) . . ?
N2 C29 C28 114.8(2) . . ?
C30 C29 C28 124.0(3) . . ?
N3 C28 C27 122.2(3) . . ?
N3 C28 C29 114.1(2) . . ?
C27 C28 C29 123.7(3) . . ?
N1 C34 C35 121.9(3) . . ?
N1 C34 C33 114.9(2) . . ?
C35 C34 C33 123.2(3) . . ?
N6 C19 C20 121.7(3) . . ?
N6 C19 C41 115.3(3) . . ?
C20 C19 C41 123.0(3) . . ?
N2 C33 C32 121.0(3) . . ?
N2 C33 C34 114.6(2) . . ?
C32 C33 C34 124.4(2) . . ?
N5 C41 C17 121.1(3) . . ?
N5 C41 C19 114.6(2) . . ?
C17 C41 C19 124.3(3) . . ?
C31 C30 C29 117.7(3) . . ?
C31 C30 H30 121.2 . . ?
C29 C30 H30 121.2 . . ?
C31 C32 C33 117.4(3) . . ?
C31 C32 H32 121.3 . . ?
C33 C32 H32 121.3 . . ?
N5 C14 C15 121.1(3) . . ?
N5 C14 C13 114.5(2) . . ?
C15 C14 C13 124.3(3) . . ?
O6 C8 O5 124.8(3) . . ?
O6 C8 C7 118.4(3) . . ?
O5 C8 C7 116.8(3) . . ?
O2 C40 O1 126.8(3) . . ?
O2 C40 C39 118.5(3) . . ?
O1 C40 C39 114.6(3) . . ?
C2 C39 C40 177.5(3) . . ?
C7 C6 C5 176.0(4) . . ?
C16 C17 C41 117.8(3) . . ?
C16 C17 H17 121.1 . . ?
C41 C17 H17 121.1 . . ?
C39 C2 C1 177.8(4) . . ?
C28 C27 C26 118.7(3) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C6 C7 C8 174.9(4) . . ?
C34 C35 C36 118.7(3) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C14 C15 C16 117.3(3) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
O8 C5 O7 128.0(3) . . ?
O8 C5 C6 118.6(3) . . ?
O7 C5 C6 113.4(3) . . ?
N4 C13 C12 121.6(3) . . ?
N4 C13 C14 114.5(3) . . ?
C12 C13 C14 123.8(3) . . ?
N1 C38 C37 122.8(3) . . ?
N1 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C32 C31 C30 121.8(3) . . ?
C32 C31 Cl1 119.1(2) . . ?
C30 C31 Cl1 119.1(2) . . ?
O4 C1 O3 125.9(3) . . ?
O4 C1 C2 120.1(3) . . ?
O3 C1 C2 114.0(3) . . ?
C11 C12 C13 118.8(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 Cl2 119.5(3) . . ?
C15 C16 Cl2 118.9(3) . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
N3 C24 C25 123.4(3) . . ?
N3 C24 H24 118.3 . . ?
C25 C24 H24 118.3 . . ?
N6 C23 C22 122.6(3) . . ?
N6 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C21 C20 C19 118.3(3) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C26 C25 C24 118.3(3) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N4 C9 C10 122.9(3) . . ?
N4 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C21 C22 C23 118.2(3) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C36 C37 C38 118.3(3) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C3 O9 H9A 109.5 . . ?
O9 C3 H3A 109.5 . . ?
O9 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O9 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_refine_diff_density_max         0.936
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.056



