# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1580391'
loop_
_audit_author_name
_audit_author_address
'Xiao-Jing Zhou' 'weifang university'
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2020-01-16 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            'C62 H40 Cd3 N6 O12'
_chemical_formula_weight         1398.20

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.005(3)
_cell_length_b                   22.005(4)
_cell_length_c                   23.006(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.53(3)
_cell_angle_gamma                90
_cell_volume                     7083(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5602
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             2776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.948
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30992
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.115
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7961
_reflns_number_gt                5867
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1000P)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         7961
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1681
_refine_ls_wR_factor_gt          0.1556
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_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
Cd1 Cd 0.69981(2) 0.59987(2) 0.50448(2) 0.03733(13) Uani 1 1 d . . . . .
Cd2 Cd -0.250000 0.750000 0.500000 0.03600(15) Uani 1 2 d S . P . .
O1 O 0.5649(3) 0.62631(19) 0.46011(17) 0.0592(10) Uani 1 1 d . . . . .
O2 O 0.6121(3) 0.72263(19) 0.45226(18) 0.0643(11) Uani 1 1 d . . . . .
O3 O 0.1351(3) 0.89192(18) 0.10109(17) 0.0649(11) Uani 1 1 d . . . . .
O4 O 0.2275(3) 0.81754(17) 0.07374(16) 0.0616(10) Uani 1 1 d . . . . .
O5 O -0.1894(3) 0.66349(15) 0.46738(16) 0.0496(8) Uani 1 1 d . . . . .
O6 O -0.1963(3) 0.60052(18) 0.3934(2) 0.0701(12) Uani 1 1 d . . . . .
N1 N 0.1897(3) 0.7449(2) 0.34116(17) 0.0492(11) Uani 1 1 d . . . . .
N2 N 0.8343(3) 0.54859(19) 0.54006(19) 0.0502(10) Uani 1 1 d . . . . .
N3 N 0.6862(3) 0.49738(18) 0.48173(19) 0.0499(10) Uani 1 1 d . . . . .
C1 C 0.2781(3) 0.7296(2) 0.3687(2) 0.0446(11) Uani 1 1 d . . . . .
C2 C 0.3548(4) 0.7691(3) 0.3662(2) 0.0518(13) Uani 1 1 d . . . . .
H2 H 0.347241 0.806357 0.347418 0.062 Uiso 1 1 calc R U . . .
C3 C 0.4431(4) 0.7532(2) 0.3917(2) 0.0515(13) Uani 1 1 d . . . . .
H3 H 0.494108 0.780098 0.389982 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4566(3) 0.6979(2) 0.4195(2) 0.0442(11) Uani 1 1 d . . . . .
C5 C 0.3799(4) 0.6581(3) 0.4211(2) 0.0509(13) Uani 1 1 d . . . . .
H5 H 0.388610 0.620397 0.438844 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2911(4) 0.6731(2) 0.3970(2) 0.0503(13) Uani 1 1 d . . . . .
H6 H 0.240209 0.646225 0.399283 0.060 Uiso 1 1 calc R U . . .
C7 C 0.5525(3) 0.6811(2) 0.4463(2) 0.0457(12) Uani 1 1 d . . . . .
C8 C 0.1883(3) 0.7692(2) 0.2836(2) 0.0451(11) Uani 1 1 d . . . . .
C9 C 0.1282(4) 0.8171(2) 0.2686(2) 0.0555(14) Uani 1 1 d . . . . .
H9 H 0.089460 0.833551 0.296483 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1247(4) 0.8408(3) 0.2137(2) 0.0556(13) Uani 1 1 d . . . . .
H10 H 0.084305 0.873294 0.204747 0.067 Uiso 1 1 calc R U . . .
C11 C 0.1808(3) 0.8168(2) 0.1709(2) 0.0411(10) Uani 1 1 d . . . . .
C12 C 0.2420(4) 0.7695(2) 0.1864(2) 0.0511(12) Uani 1 1 d . . . . .
H12 H 0.281756 0.753669 0.158806 0.061 Uiso 1 1 calc R U . . .
C13 C 0.2456(4) 0.7453(2) 0.2413(2) 0.0501(13) Uani 1 1 d . . . . .
H13 H 0.286261 0.712894 0.250378 0.060 Uiso 1 1 calc R U . . .
C14 C 0.1791(4) 0.8446(2) 0.1120(2) 0.0464(12) Uani 1 1 d . . . . .
C15 C 0.1025(3) 0.7201(2) 0.3614(2) 0.0420(11) Uani 1 1 d . . . . .
C16 C 0.0777(4) 0.7277(2) 0.4173(2) 0.0465(11) Uani 1 1 d . . . . .
H16 H 0.118122 0.749073 0.443069 0.056 Uiso 1 1 calc R U . . .
C17 C -0.0074(4) 0.7039(2) 0.4365(2) 0.0441(11) Uani 1 1 d . . . . .
H17 H -0.023648 0.710058 0.474787 0.053 Uiso 1 1 calc R U . . .
C18 C -0.0677(3) 0.6712(2) 0.3994(2) 0.0388(10) Uani 1 1 d . . . . .
C19 C -0.0409(4) 0.6635(3) 0.3419(2) 0.0524(13) Uani 1 1 d . . . . .
H19 H -0.080712 0.642305 0.315556 0.063 Uiso 1 1 calc R U . . .
C20 C 0.0434(4) 0.6869(3) 0.3244(2) 0.0534(13) Uani 1 1 d . . . . .
H20 H 0.061241 0.680187 0.286516 0.064 Uiso 1 1 calc R U . . .
C21 C -0.1583(4) 0.6428(2) 0.4198(2) 0.0447(11) Uani 1 1 d . . . . .
C22 C 0.9056(4) 0.5751(3) 0.5712(3) 0.0649(16) Uani 1 1 d . . . . .
H22 H 0.901957 0.616817 0.577063 0.078 Uiso 1 1 calc R U . . .
C23 C 0.9833(5) 0.5454(3) 0.5949(3) 0.0749(19) Uani 1 1 d . . . . .
H23 H 1.030184 0.565593 0.617344 0.090 Uiso 1 1 calc R U . . .
C24 C 0.9886(6) 0.4847(3) 0.5843(3) 0.084(2) Uani 1 1 d . . . . .
H24 H 1.040228 0.462495 0.599677 0.101 Uiso 1 1 calc R U . . .
C25 C 0.9197(5) 0.4566(3) 0.5514(3) 0.0705(18) Uani 1 1 d . . . . .
H25 H 0.923487 0.415065 0.544383 0.085 Uiso 1 1 calc R U . . .
C26 C 0.8436(4) 0.4899(2) 0.5284(2) 0.0499(12) Uani 1 1 d . . . . .
C27 C 0.7634(4) 0.4628(2) 0.4904(2) 0.0471(12) Uani 1 1 d . . . . .
C28 C 0.7690(5) 0.4065(2) 0.4657(3) 0.0672(17) Uani 1 1 d . . . . .
H28 H 0.823713 0.383002 0.471556 0.081 Uiso 1 1 calc R U . . .
C29 C 0.6926(7) 0.3851(3) 0.4322(3) 0.084(2) Uani 1 1 d . . . . .
H29 H 0.696943 0.347702 0.413648 0.101 Uiso 1 1 calc R U . . .
C30 C 0.6118(6) 0.4178(3) 0.4258(3) 0.079(2) Uani 1 1 d . . . . .
H30 H 0.557977 0.402020 0.406015 0.095 Uiso 1 1 calc R U . . .
C31 C 0.6108(5) 0.4750(3) 0.4494(3) 0.0638(15) Uani 1 1 d . . . . .
H31 H 0.556876 0.499186 0.443095 0.077 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
Cd1 O1 2.187(4) . ?
Cd1 O5 2.284(3) 1_655 ?
Cd1 N2 2.314(4) . ?
Cd1 N3 2.321(4) . ?
Cd1 O4 2.437(4) 8_566 ?
Cd1 O3 2.443(4) 8_566 ?
Cd1 Cd2 3.3801(7) 1_655 ?
Cd2 O5 2.228(3) 7_466 ?
Cd2 O5 2.228(3) . ?
Cd2 O2 2.261(4) 7_566 ?
Cd2 O2 2.261(4) 1_455 ?
Cd2 O4 2.288(4) 8_466 ?
Cd2 O4 2.288(4) 2 ?
O1 C7 1.258(6) . ?
O2 C7 1.241(6) . ?
O3 C14 1.230(6) . ?
O4 C14 1.281(6) . ?
O5 C21 1.279(6) . ?
O6 C21 1.221(6) . ?
N1 C1 1.407(6) . ?
N1 C8 1.429(6) . ?
N1 C15 1.435(6) . ?
N2 C26 1.327(6) . ?
N2 C22 1.337(7) . ?
N3 C27 1.330(7) . ?
N3 C31 1.357(7) . ?
C1 C2 1.386(7) . ?
C1 C6 1.410(7) . ?
C2 C3 1.391(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(7) . ?
C4 C7 1.499(7) . ?
C5 C6 1.380(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.383(7) . ?
C8 C13 1.391(7) . ?
C9 C10 1.366(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(7) . ?
C11 C14 1.485(7) . ?
C12 C13 1.370(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.355(7) . ?
C15 C20 1.371(7) . ?
C16 C17 1.392(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.401(7) . ?
C18 C21 1.508(7) . ?
C19 C20 1.365(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 C23 1.362(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.360(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.350(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.514(8) . ?
C27 C28 1.366(7) . ?
C28 C29 1.374(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.343(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.372(9) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?

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 Cd1 O5 104.49(15) . 1_655 ?
O1 Cd1 N2 165.48(15) . . ?
O5 Cd1 N2 82.81(15) 1_655 . ?
O1 Cd1 N3 95.32(16) . . ?
O5 Cd1 N3 124.17(14) 1_655 . ?
N2 Cd1 N3 70.33(16) . . ?
O1 Cd1 O4 102.48(14) . 8_566 ?
O5 Cd1 O4 72.30(13) 1_655 8_566 ?
N2 Cd1 O4 91.65(15) . 8_566 ?
N3 Cd1 O4 151.79(14) . 8_566 ?
O1 Cd1 O3 93.29(16) . 8_566 ?
O5 Cd1 O3 125.45(13) 1_655 8_566 ?
N2 Cd1 O3 92.47(16) . 8_566 ?
N3 Cd1 O3 104.30(15) . 8_566 ?
O4 Cd1 O3 53.46(13) 8_566 8_566 ?
O1 Cd1 Cd2 84.39(11) . 1_655 ?
O5 Cd1 Cd2 40.86(8) 1_655 1_655 ?
N2 Cd1 Cd2 108.67(11) . 1_655 ?
N3 Cd1 Cd2 163.30(11) . 1_655 ?
O4 Cd1 Cd2 42.58(9) 8_566 1_655 ?
O3 Cd1 Cd2 92.37(9) 8_566 1_655 ?
O5 Cd2 O5 180.0 7_466 . ?
O5 Cd2 O2 86.50(14) 7_466 7_566 ?
O5 Cd2 O2 93.50(14) . 7_566 ?
O5 Cd2 O2 93.50(14) 7_466 1_455 ?
O5 Cd2 O2 86.50(14) . 1_455 ?
O2 Cd2 O2 180.0 7_566 1_455 ?
O5 Cd2 O4 103.78(13) 7_466 8_466 ?
O5 Cd2 O4 76.21(13) . 8_466 ?
O2 Cd2 O4 87.44(16) 7_566 8_466 ?
O2 Cd2 O4 92.56(16) 1_455 8_466 ?
O5 Cd2 O4 76.22(13) 7_466 2 ?
O5 Cd2 O4 103.79(13) . 2 ?
O2 Cd2 O4 92.56(16) 7_566 2 ?
O2 Cd2 O4 87.44(16) 1_455 2 ?
O4 Cd2 O4 180.0 8_466 2 ?
O5 Cd2 Cd1 137.89(9) 7_466 1_455 ?
O5 Cd2 Cd1 42.10(9) . 1_455 ?
O2 Cd2 Cd1 114.83(11) 7_566 1_455 ?
O2 Cd2 Cd1 65.17(11) 1_455 1_455 ?
O4 Cd2 Cd1 46.12(10) 8_466 1_455 ?
O4 Cd2 Cd1 133.88(10) 2 1_455 ?
O5 Cd2 Cd1 42.11(9) 7_466 7_566 ?
O5 Cd2 Cd1 137.90(9) . 7_566 ?
O2 Cd2 Cd1 65.17(11) 7_566 7_566 ?
O2 Cd2 Cd1 114.83(11) 1_455 7_566 ?
O4 Cd2 Cd1 133.88(10) 8_466 7_566 ?
O4 Cd2 Cd1 46.12(10) 2 7_566 ?
Cd1 Cd2 Cd1 180.0 1_455 7_566 ?
C7 O1 Cd1 118.7(3) . . ?
C7 O2 Cd2 143.7(4) . 1_655 ?
C14 O3 Cd1 92.6(3) . 8_465 ?
C14 O4 Cd2 155.0(4) . 2 ?
C14 O4 Cd1 91.7(3) . 8_465 ?
Cd2 O4 Cd1 91.30(13) 2 8_465 ?
C21 O5 Cd2 137.8(3) . . ?
C21 O5 Cd1 111.4(3) . 1_455 ?
Cd2 O5 Cd1 97.03(13) . 1_455 ?
C1 N1 C8 119.0(4) . . ?
C1 N1 C15 120.5(4) . . ?
C8 N1 C15 117.8(4) . . ?
C26 N2 C22 117.1(5) . . ?
C26 N2 Cd1 119.2(4) . . ?
C22 N2 Cd1 123.6(4) . . ?
C27 N3 C31 118.8(5) . . ?
C27 N3 Cd1 117.7(3) . . ?
C31 N3 Cd1 122.0(4) . . ?
C2 C1 N1 119.9(5) . . ?
C2 C1 C6 119.2(4) . . ?
N1 C1 C6 120.8(4) . . ?
C1 C2 C3 120.0(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 118.5(5) . . ?
C3 C4 C7 120.5(5) . . ?
C5 C4 C7 121.0(5) . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 119.5(5) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
O2 C7 O1 126.4(5) . . ?
O2 C7 C4 116.8(5) . . ?
O1 C7 C4 116.8(4) . . ?
C9 C8 C13 118.7(5) . . ?
C9 C8 N1 119.9(5) . . ?
C13 C8 N1 121.4(5) . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.9(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 117.7(5) . . ?
C12 C11 C14 122.0(5) . . ?
C10 C11 C14 120.2(5) . . ?
C13 C12 C11 121.8(5) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C8 119.9(5) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
O3 C14 O4 121.9(5) . . ?
O3 C14 C11 121.5(5) . . ?
O4 C14 C11 116.6(5) . . ?
C16 C15 C20 118.8(5) . . ?
C16 C15 N1 121.2(4) . . ?
C20 C15 N1 120.0(4) . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 117.8(4) . . ?
C17 C18 C21 121.7(4) . . ?
C19 C18 C21 120.5(4) . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 121.6(5) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
O6 C21 O5 122.7(5) . . ?
O6 C21 C18 121.0(5) . . ?
O5 C21 C18 116.2(5) . . ?
N2 C22 C23 124.8(6) . . ?
N2 C22 H22 117.6 . . ?
C23 C22 H22 117.6 . . ?
C24 C23 C22 116.6(6) . . ?
C24 C23 H23 121.7 . . ?
C22 C23 H23 121.7 . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.5(6) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N2 C26 C25 121.3(6) . . ?
N2 C26 C27 115.1(4) . . ?
C25 C26 C27 123.6(5) . . ?
N3 C27 C28 121.2(6) . . ?
N3 C27 C26 116.0(4) . . ?
C28 C27 C26 122.8(5) . . ?
C27 C28 C29 119.2(6) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 120.6(6) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 118.1(7) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
N3 C31 C30 121.9(6) . . ?
N3 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?

_refine_diff_density_max         1.726
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 1813685'
_audit_update_record             
;
2018-08-29 deposited with the CCDC.	2020-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H54 N8 O14 Zn3'
_chemical_formula_weight         1403.30

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3539(7)
_cell_length_b                   13.6334(7)
_cell_length_c                   13.6928(7)
_cell_angle_alpha                102.708(2)
_cell_angle_beta                 91.104(3)
_cell_angle_gamma                116.101(2)
_cell_volume                     2164.58(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8457
_cell_measurement_theta_min      2.374
_cell_measurement_theta_max      28.841

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7725
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31918
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7618
_reflns_number_gt                5188
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 783 130 ' '
_platon_squeeze_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0568P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7618
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.5000 0.02428(16) Uani 1 2 d S . .
Zn2 Zn 0.44135(4) 0.39035(3) 0.24412(3) 0.03036(14) Uani 1 1 d . . .
O5 O 0.5046(2) -0.45658(18) 0.35712(16) 0.0287(6) Uani 1 1 d . . .
O1 O 0.5076(2) 0.3018(2) 0.29610(18) 0.0408(7) Uani 1 1 d . . .
O3 O 1.3412(2) 0.35936(19) 0.45159(17) 0.0336(6) Uani 1 1 d . . .
O2 O 0.5823(2) 0.4077(2) 0.45507(17) 0.0338(6) Uani 1 1 d . . .
O6 O 0.6201(2) -0.4566(2) 0.24410(18) 0.0369(7) Uani 1 1 d . . .
O4 O 1.2893(2) 0.3154(2) 0.28435(19) 0.0456(7) Uani 1 1 d . . .
N2 N 0.3697(3) 0.4661(3) 0.1566(2) 0.0347(8) Uani 1 1 d . . .
N1 N 0.4420(3) 0.3148(2) 0.0919(2) 0.0377(8) Uani 1 1 d . . .
N3 N 0.8048(3) 0.0764(2) 0.4158(2) 0.0379(8) Uani 1 1 d . . .
C29 C 0.7502(3) -0.2199(3) 0.3114(2) 0.0258(8) Uani 1 1 d . . .
H29 H 0.7838 -0.2606 0.2716 0.031 Uiso 1 1 calc R . .
C6 C 0.3618(3) 0.4310(3) 0.0552(3) 0.0339(9) Uani 1 1 d . . .
C28 C 0.6496(3) -0.2781(3) 0.3455(2) 0.0235(8) Uani 1 1 d . . .
C25 C 0.7535(3) -0.0434(3) 0.3905(3) 0.0286(8) Uani 1 1 d . . .
C11 C 0.5659(3) 0.3276(3) 0.3806(3) 0.0325(9) Uani 1 1 d . . .
C30 C 0.8025(3) -0.1039(3) 0.3342(2) 0.0295(9) Uani 1 1 d . . .
H30 H 0.8725 -0.0651 0.3113 0.035 Uiso 1 1 calc R . .
C27 C 0.5998(3) -0.2189(3) 0.4025(3) 0.0285(8) Uani 1 1 d . . .
H27 H 0.5308 -0.2580 0.4268 0.034 Uiso 1 1 calc R . .
C26 C 0.6517(3) -0.1017(3) 0.4238(3) 0.0325(9) Uani 1 1 d . . .
H26 H 0.6169 -0.0610 0.4617 0.039 Uiso 1 1 calc R . .
C12 C 0.6238(3) 0.2575(3) 0.3918(3) 0.0326(9) Uani 1 1 d . . .
C31 C 0.5912(3) -0.4043(3) 0.3150(3) 0.0295(9) Uani 1 1 d . . .
C21 C 1.1484(3) 0.2526(3) 0.3862(3) 0.0321(9) Uani 1 1 d . . .
C17 C 0.7063(3) 0.2925(3) 0.4721(3) 0.0389(10) Uani 1 1 d . . .
H17 H 0.7238 0.3601 0.5223 0.047 Uiso 1 1 calc R . .
C13 C 0.5981(4) 0.1575(3) 0.3210(3) 0.0507(12) Uani 1 1 d . . .
H13 H 0.5410 0.1312 0.2657 0.061 Uiso 1 1 calc R . .
C24 C 1.2697(3) 0.3141(3) 0.3750(3) 0.0342(10) Uani 1 1 d . . .
C15 C 0.7379(3) 0.1328(3) 0.4083(3) 0.0362(9) Uani 1 1 d . . .
C16 C 0.7633(3) 0.2319(3) 0.4807(3) 0.0386(10) Uani 1 1 d . . .
H16 H 0.8202 0.2578 0.5362 0.046 Uiso 1 1 calc R . .
C10 C 0.3301(4) 0.5390(4) 0.1960(3) 0.0493(12) Uani 1 1 d . . .
H10 H 0.3356 0.5627 0.2674 0.059 Uiso 1 1 calc R . .
C18 C 0.9215(3) 0.1366(3) 0.4061(3) 0.0370(10) Uani 1 1 d . . .
C5 C 0.4045(3) 0.3482(3) 0.0203(3) 0.0355(10) Uani 1 1 d . . .
C23 C 1.0031(3) 0.1333(3) 0.4671(3) 0.0399(10) Uani 1 1 d . . .
H23 H 0.9813 0.0900 0.5156 0.048 Uiso 1 1 calc R . .
C2 C 0.4832(5) 0.1937(4) -0.0362(3) 0.0760(18) Uani 1 1 d . . .
H2 H 0.5108 0.1397 -0.0544 0.091 Uiso 1 1 calc R . .
C1 C 0.4812(4) 0.2395(4) 0.0635(3) 0.0571(14) Uani 1 1 d . . .
H1 H 0.5088 0.2166 0.1142 0.068 Uiso 1 1 calc R . .
C14 C 0.6545(4) 0.0958(3) 0.3299(3) 0.0505(12) Uani 1 1 d . . .
H14 H 0.6353 0.0268 0.2810 0.061 Uiso 1 1 calc R . .
C20 C 1.0665(4) 0.2549(4) 0.3255(3) 0.0546(13) Uani 1 1 d . . .
H20 H 1.0880 0.2961 0.2755 0.065 Uiso 1 1 calc R . .
N4 N 0.8799(4) 0.4827(3) 0.2995(3) 0.0665(12) Uani 1 1 d . . .
C22 C 1.1155(3) 0.1917(3) 0.4586(3) 0.0405(10) Uani 1 1 d . . .
H22 H 1.1706 0.1904 0.5024 0.049 Uiso 1 1 calc R . .
C7 C 0.3162(4) 0.4728(4) -0.0068(3) 0.0530(12) Uani 1 1 d . . .
H7 H 0.3125 0.4488 -0.0780 0.064 Uiso 1 1 calc R . .
C9 C 0.2815(5) 0.5814(5) 0.1371(4) 0.0720(16) Uani 1 1 d . . .
H9 H 0.2525 0.6316 0.1671 0.086 Uiso 1 1 calc R . .
C19 C 0.9538(4) 0.1987(4) 0.3354(3) 0.0528(12) Uani 1 1 d . . .
H19 H 0.8989 0.2030 0.2937 0.063 Uiso 1 1 calc R . .
C3 C 0.4445(5) 0.2281(4) -0.1077(3) 0.0707(16) Uani 1 1 d . . .
H3 H 0.4442 0.1973 -0.1771 0.085 Uiso 1 1 calc R . .
C4 C 0.4057(4) 0.3068(3) -0.0807(3) 0.0498(12) Uani 1 1 d . . .
H4 H 0.3803 0.3323 -0.1305 0.060 Uiso 1 1 calc R . .
C8 C 0.2765(5) 0.5482(5) 0.0325(4) 0.0734(17) Uani 1 1 d . . .
H8 H 0.2462 0.5772 -0.0106 0.088 Uiso 1 1 calc R . .
C34 C 0.7974(5) 0.4088(5) 0.2274(5) 0.0883(19) Uani 1 1 d . . .
H34 H 0.7274 0.4113 0.2295 0.106 Uiso 1 1 calc R . .
C33 C 0.8643(5) 0.5625(4) 0.3773(4) 0.0801(17) Uani 1 1 d . . .
H33A H 0.7906 0.5588 0.3616 0.120 Uiso 1 1 calc R . .
H33B H 0.9235 0.6389 0.3811 0.120 Uiso 1 1 calc R . .
H33C H 0.8683 0.5446 0.4423 0.120 Uiso 1 1 calc R . .
C32 C 0.9893(6) 0.4857(6) 0.3055(6) 0.135(3) Uani 1 1 d . . .
H32A H 1.0043 0.4687 0.3685 0.202 Uiso 1 1 calc R . .
H32B H 1.0469 0.5611 0.3042 0.202 Uiso 1 1 calc R . .
H32C H 0.9909 0.4295 0.2479 0.202 Uiso 1 1 calc R . .
O7 O 0.8021(4) 0.3372(4) 0.1580(4) 0.1323(19) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 2.018(2) 2_666 ?
Zn1 O2 2.018(2) . ?
Zn1 O3 2.103(2) 2_766 ?
Zn1 O3 2.103(2) 1_455 ?
Zn1 O5 2.160(2) 2_656 ?
Zn1 O5 2.160(2) 1_565 ?
Zn2 O4 1.983(3) 1_455 ?
Zn2 O1 2.010(2) . ?
Zn2 O5 2.107(2) 1_565 ?
Zn2 N1 2.115(3) . ?
Zn2 N2 2.189(3) . ?
Zn2 O6 2.381(3) 1_565 ?
Zn2 C31 2.566(4) 1_565 ?
O5 C31 1.289(4) . ?
O5 Zn2 2.107(2) 1_545 ?
O5 Zn1 2.160(2) 1_545 ?
O1 C11 1.271(4) . ?
O3 C24 1.246(4) . ?
O3 Zn1 2.103(2) 1_655 ?
O2 C11 1.253(4) . ?
O6 C31 1.245(4) . ?
O6 Zn2 2.381(3) 1_545 ?
O4 C24 1.275(4) . ?
O4 Zn2 1.983(3) 1_655 ?
N2 C10 1.340(5) . ?
N2 C6 1.351(4) . ?
N1 C1 1.335(5) . ?
N1 C5 1.341(4) . ?
N3 C25 1.419(4) . ?
N3 C15 1.426(5) . ?
N3 C18 1.432(5) . ?
C29 C30 1.374(5) . ?
C29 C28 1.378(5) . ?
C6 C7 1.384(5) . ?
C6 C5 1.472(5) . ?
C28 C27 1.385(5) . ?
C28 C31 1.495(5) . ?
C25 C30 1.385(5) . ?
C25 C26 1.385(5) . ?
C11 C12 1.498(5) . ?
C27 C26 1.390(5) . ?
C12 C13 1.382(5) . ?
C12 C17 1.382(5) . ?
C31 Zn2 2.566(3) 1_545 ?
C21 C20 1.377(5) . ?
C21 C22 1.386(5) . ?
C21 C24 1.490(5) . ?
C17 C16 1.366(5) . ?
C13 C14 1.374(5) . ?
C15 C14 1.368(5) . ?
C15 C16 1.385(5) . ?
C10 C9 1.386(6) . ?
C18 C19 1.378(5) . ?
C18 C23 1.383(5) . ?
C5 C4 1.377(5) . ?
C23 C22 1.377(5) . ?
C2 C3 1.357(6) . ?
C2 C1 1.377(6) . ?
C20 C19 1.382(6) . ?
N4 C34 1.322(6) . ?
N4 C33 1.435(6) . ?
N4 C32 1.444(7) . ?
C7 C8 1.369(6) . ?
C9 C8 1.396(6) . ?
C3 C4 1.371(6) . ?
C34 O7 1.228(7) . ?

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
O2 Zn1 O2 179.999(1) 2_666 . ?
O2 Zn1 O3 92.83(10) 2_666 2_766 ?
O2 Zn1 O3 87.17(10) . 2_766 ?
O2 Zn1 O3 87.17(10) 2_666 1_455 ?
O2 Zn1 O3 92.83(10) . 1_455 ?
O3 Zn1 O3 180.0 2_766 1_455 ?
O2 Zn1 O5 91.93(9) 2_666 2_656 ?
O2 Zn1 O5 88.07(9) . 2_656 ?
O3 Zn1 O5 92.29(9) 2_766 2_656 ?
O3 Zn1 O5 87.71(9) 1_455 2_656 ?
O2 Zn1 O5 88.07(9) 2_666 1_565 ?
O2 Zn1 O5 91.93(9) . 1_565 ?
O3 Zn1 O5 87.71(9) 2_766 1_565 ?
O3 Zn1 O5 92.29(9) 1_455 1_565 ?
O5 Zn1 O5 180.00(14) 2_656 1_565 ?
O4 Zn2 O1 97.55(11) 1_455 . ?
O4 Zn2 O5 98.32(10) 1_455 1_565 ?
O1 Zn2 O5 103.51(9) . 1_565 ?
O4 Zn2 N1 110.29(12) 1_455 . ?
O1 Zn2 N1 92.47(11) . . ?
O5 Zn2 N1 145.06(11) 1_565 . ?
O4 Zn2 N2 86.21(12) 1_455 . ?
O1 Zn2 N2 168.04(11) . . ?
O5 Zn2 N2 87.08(10) 1_565 . ?
N1 Zn2 N2 75.59(12) . . ?
O4 Zn2 O6 156.16(10) 1_455 1_565 ?
O1 Zn2 O6 93.76(10) . 1_565 ?
O5 Zn2 O6 58.50(9) 1_565 1_565 ?
N1 Zn2 O6 90.03(11) . 1_565 ?
N2 Zn2 O6 87.01(10) . 1_565 ?
O4 Zn2 C31 127.44(12) 1_455 1_565 ?
O1 Zn2 C31 103.13(11) . 1_565 ?
O5 Zn2 C31 30.02(10) 1_565 1_565 ?
N1 Zn2 C31 116.36(12) . 1_565 ?
N2 Zn2 C31 83.19(11) . 1_565 ?
O6 Zn2 C31 28.84(10) 1_565 1_565 ?
C31 O5 Zn2 95.1(2) . 1_545 ?
C31 O5 Zn1 128.4(2) . 1_545 ?
Zn2 O5 Zn1 106.46(10) 1_545 1_545 ?
C11 O1 Zn2 128.4(2) . . ?
C24 O3 Zn1 137.6(2) . 1_655 ?
C11 O2 Zn1 134.0(2) . . ?
C31 O6 Zn2 83.9(2) . 1_545 ?
C24 O4 Zn2 124.5(2) . 1_655 ?
C10 N2 C6 119.4(3) . . ?
C10 N2 Zn2 125.0(3) . . ?
C6 N2 Zn2 115.6(3) . . ?
C1 N1 C5 118.6(3) . . ?
C1 N1 Zn2 123.9(3) . . ?
C5 N1 Zn2 117.4(3) . . ?
C25 N3 C15 119.7(3) . . ?
C25 N3 C18 118.6(3) . . ?
C15 N3 C18 116.5(3) . . ?
C30 C29 C28 121.0(3) . . ?
N2 C6 C7 120.0(4) . . ?
N2 C6 C5 114.7(3) . . ?
C7 C6 C5 125.3(3) . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 C31 120.0(3) . . ?
C27 C28 C31 120.4(3) . . ?
C30 C25 C26 118.9(3) . . ?
C30 C25 N3 122.0(3) . . ?
C26 C25 N3 119.1(3) . . ?
O2 C11 O1 126.5(3) . . ?
O2 C11 C12 116.5(3) . . ?
O1 C11 C12 117.0(3) . . ?
C29 C30 C25 120.2(3) . . ?
C28 C27 C26 119.4(3) . . ?
C25 C26 C27 120.9(3) . . ?
C13 C12 C17 118.2(4) . . ?
C13 C12 C11 121.0(3) . . ?
C17 C12 C11 120.8(3) . . ?
O6 C31 O5 121.1(3) . . ?
O6 C31 C28 120.1(3) . . ?
O5 C31 C28 118.5(3) . . ?
O6 C31 Zn2 67.31(19) . 1_545 ?
O5 C31 Zn2 54.88(16) . 1_545 ?
C28 C31 Zn2 162.3(3) . 1_545 ?
C20 C21 C22 118.3(4) . . ?
C20 C21 C24 121.0(3) . . ?
C22 C21 C24 120.6(3) . . ?
C16 C17 C12 121.4(3) . . ?
C14 C13 C12 120.7(4) . . ?
O3 C24 O4 126.2(4) . . ?
O3 C24 C21 119.3(3) . . ?
O4 C24 C21 114.6(3) . . ?
C14 C15 C16 119.3(4) . . ?
C14 C15 N3 122.4(3) . . ?
C16 C15 N3 118.2(3) . . ?
C17 C16 C15 119.8(4) . . ?
N2 C10 C9 122.8(4) . . ?
C19 C18 C23 119.1(4) . . ?
C19 C18 N3 120.1(4) . . ?
C23 C18 N3 120.8(3) . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 C6 116.6(3) . . ?
C4 C5 C6 121.9(4) . . ?
C22 C23 C18 121.0(4) . . ?
C3 C2 C1 117.9(4) . . ?
N1 C1 C2 122.7(4) . . ?
C15 C14 C13 120.6(4) . . ?
C21 C20 C19 121.7(4) . . ?
C34 N4 C33 121.6(5) . . ?
C34 N4 C32 121.9(5) . . ?
C33 N4 C32 116.5(5) . . ?
C23 C22 C21 120.2(4) . . ?
C8 C7 C6 121.2(4) . . ?
C10 C9 C8 118.0(4) . . ?
C18 C19 C20 119.6(4) . . ?
C2 C3 C4 120.5(4) . . ?
C3 C4 C5 118.7(4) . . ?
C7 C8 C9 118.6(4) . . ?
O7 C34 N4 126.5(7) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.077
