# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_3-PBI
_database_code_depnum_ccdc_archive 'CCDC 1855125'
loop_
_audit_author_name
_audit_author_address
'comp 1-4'
;South China Normal University, Guangzhou, China
China
;
_audit_update_record             
;
2018-07-11 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 N2 O5'
_chemical_formula_sum            'C20 H14 N2 O5'
_chemical_formula_weight         362.33

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'

_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                   7.402(2)
_cell_length_b                   22.549(7)
_cell_length_c                   9.801(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.137(5)
_cell_angle_gamma                90
_cell_volume                     1605.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1238
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      21.50

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.110
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_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       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6806
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_av_R_equivalents  0.1334
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.806
_diffrn_reflns_theta_max         23.246
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.788
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.788
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.788
_reflns_number_total             2286
_reflns_number_gt                1381
_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    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0026P)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     SHELXL
_refine_ls_extinction_coef       0.0018(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2286
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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_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
O1 O 0.6570(3) -0.02449(10) 0.85668(18) 0.0594(7) Uani 1 1 d . . . . .
H1 H 0.6537 -0.0484 0.9191 0.089 Uiso 1 1 calc R U . . .
O2 O 0.7927(4) 0.03062(10) 1.0340(2) 0.0753(8) Uani 1 1 d . . . . .
O3 O 0.5674(3) 0.05542(9) 0.38465(18) 0.0552(6) Uani 1 1 d . . . . .
H3A H 0.5213 0.0545 0.3016 0.083 Uiso 1 1 calc R U . . .
O4 O 0.5453(3) 0.15364(10) 0.35146(18) 0.0557(6) Uani 1 1 d . . . . .
O5 O 0.9010(3) 0.28584(9) 0.64001(19) 0.0546(6) Uani 1 1 d . . . . .
N1 N 1.3355(3) 0.39284(12) 1.4653(2) 0.0496(7) Uani 1 1 d . . . . .
N2 N 0.8811(3) 0.23101(10) 0.8319(2) 0.0383(6) Uani 1 1 d . . . . .
H2 H 0.8991 0.2327 0.9212 0.046 Uiso 1 1 calc R U . . .
C1 C 0.7315(4) 0.02461(14) 0.9098(3) 0.0494(9) Uani 1 1 d . . . . .
C2 C 0.7365(4) 0.07458(13) 0.8097(3) 0.0371(7) Uani 1 1 d . . . . .
C3 C 0.8059(4) 0.12876(13) 0.8591(3) 0.0382(8) Uani 1 1 d . . . . .
H3 H 0.8530 0.1330 0.9536 0.046 Uiso 1 1 calc R U . . .
C4 C 0.8077(4) 0.17728(13) 0.7719(3) 0.0341(7) Uani 1 1 d . . . . .
C5 C 0.7333(4) 0.17101(12) 0.6311(2) 0.0340(7) Uani 1 1 d . . . . .
H5 H 0.7280 0.2034 0.5718 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6668(4) 0.11627(13) 0.5793(2) 0.0340(7) Uani 1 1 d . . . . .
C7 C 0.6685(4) 0.06800(13) 0.6660(2) 0.0389(8) Uani 1 1 d . . . . .
H7 H 0.6252 0.0314 0.6299 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5873(4) 0.11168(14) 0.4270(3) 0.0396(8) Uani 1 1 d . . . . .
C9 C 0.9273(4) 0.28056(13) 0.7675(3) 0.0382(7) Uani 1 1 d . . . . .
C10 C 1.0141(4) 0.33030(13) 0.8597(2) 0.0353(7) Uani 1 1 d . . . . .
C11 C 1.1029(4) 0.32106(13) 0.9966(3) 0.0380(8) Uani 1 1 d . . . . .
H11 H 1.1125 0.2827 1.0321 0.046 Uiso 1 1 calc R U . . .
C12 C 1.1784(4) 0.36816(13) 1.0823(3) 0.0360(7) Uani 1 1 d . . . . .
C13 C 1.1645(4) 0.42465(14) 1.0245(3) 0.0471(8) Uani 1 1 d . . . . .
H13 H 1.2142 0.4568 1.0784 0.057 Uiso 1 1 calc R U . . .
C14 C 1.0774(4) 0.43372(15) 0.8872(3) 0.0526(9) Uani 1 1 d . . . . .
H14 H 1.0691 0.4719 0.8505 0.063 Uiso 1 1 calc R U . . .
C15 C 1.0037(4) 0.38702(14) 0.8055(3) 0.0461(8) Uani 1 1 d . . . . .
H15 H 0.9468 0.3935 0.7135 0.055 Uiso 1 1 calc R U . . .
C16 C 1.2632(4) 0.35739(13) 1.2304(3) 0.0360(7) Uani 1 1 d . . . . .
C17 C 1.3393(4) 0.30304(13) 1.2773(3) 0.0431(8) Uani 1 1 d . . . . .
H17 H 1.3412 0.2723 1.2145 0.052 Uiso 1 1 calc R U . . .
C18 C 1.4119(4) 0.29437(14) 1.4161(3) 0.0504(9) Uani 1 1 d . . . . .
H18 H 1.4626 0.2579 1.4473 0.060 Uiso 1 1 calc R U . . .
C19 C 1.4085(4) 0.34027(15) 1.5080(3) 0.0540(9) Uani 1 1 d . . . . .
H19 H 1.4580 0.3346 1.6017 0.065 Uiso 1 1 calc R U . . .
C20 C 1.2639(4) 0.40134(14) 1.3311(3) 0.0440(8) Uani 1 1 d . . . . .
H20 H 1.2123 0.4380 1.3034 0.053 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
O1 C1 1.300(3) . ?
O1 H1 0.8200 . ?
O2 C1 1.222(3) . ?
O3 C8 1.334(3) . ?
O3 H3A 0.8200 . ?
O4 C8 1.205(3) . ?
O5 C9 1.233(3) . ?
N1 C20 1.333(3) . ?
N1 C19 1.336(4) . ?
N2 C9 1.359(3) . ?
N2 C4 1.409(3) . ?
N2 H2 0.8600 . ?
C1 C2 1.499(4) . ?
C2 C3 1.376(4) . ?
C2 C7 1.409(3) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(3) . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(4) . ?
C6 C8 1.498(4) . ?
C7 H7 0.9300 . ?
C9 C10 1.504(4) . ?
C10 C15 1.381(4) . ?
C10 C11 1.391(3) . ?
C11 C12 1.402(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(4) . ?
C12 C16 1.485(4) . ?
C13 C14 1.390(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.390(4) . ?
C16 C20 1.398(4) . ?
C17 C18 1.376(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 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
C1 O1 H1 109.5 . . ?
C8 O3 H3A 109.5 . . ?
C20 N1 C19 119.7(3) . . ?
C9 N2 C4 128.7(2) . . ?
C9 N2 H2 115.7 . . ?
C4 N2 H2 115.7 . . ?
O2 C1 O1 122.7(3) . . ?
O2 C1 C2 121.2(3) . . ?
O1 C1 C2 116.1(2) . . ?
C3 C2 C7 118.8(3) . . ?
C3 C2 C1 119.5(2) . . ?
C7 C2 C1 121.7(3) . . ?
C2 C3 C4 122.0(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 N2 118.0(2) . . ?
C5 C4 N2 123.3(2) . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 C8 121.0(3) . . ?
C5 C6 C8 118.0(2) . . ?
C6 C7 C2 119.5(3) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
O4 C8 O3 123.8(3) . . ?
O4 C8 C6 124.3(3) . . ?
O3 C8 C6 112.0(3) . . ?
O5 C9 N2 123.1(3) . . ?
O5 C9 C10 120.1(3) . . ?
N2 C9 C10 116.8(2) . . ?
C15 C10 C11 119.4(3) . . ?
C15 C10 C9 118.3(2) . . ?
C11 C10 C9 122.3(3) . . ?
C10 C11 C12 121.6(3) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 117.4(2) . . ?
C13 C12 C16 122.2(2) . . ?
C11 C12 C16 120.4(3) . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C10 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C17 C16 C20 116.4(3) . . ?
C17 C16 C12 122.4(2) . . ?
C20 C16 C12 121.1(3) . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 119.2(3) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
N1 C19 C18 121.3(3) . . ?
N1 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
N1 C20 C16 122.8(3) . . ?
N1 C20 H20 118.6 . . ?
C16 C20 H20 118.6 . . ?

_refine_diff_density_max         0.213
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.044

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1855129'
loop_
_audit_author_name
_audit_author_address
'comp 1-4'
;South China Normal University, Guangzhou, China
China
;
_audit_update_record             
;
2018-07-11 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H51 N6 O23 Zn4'
_chemical_formula_weight         1485.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   22.1033(4)
_cell_length_b                   22.4179(3)
_cell_length_c                   17.5597(3)
_cell_angle_alpha                90
_cell_angle_beta                 125.335(2)
_cell_angle_gamma                90
_cell_volume                     7098.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    6483
_cell_measurement_theta_min      4.8900
_cell_measurement_theta_max      64.9390

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             3028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.176
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.47676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11424
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         4.905
_diffrn_reflns_theta_max         65.047
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.624
_diffrn_reflns_point_group_measured_fraction_full 0.589
_reflns_number_total             7548
_reflns_number_gt                6817
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.286
_reflns_Friedel_fraction_max     0.278
_reflns_Friedel_fraction_full    0.262

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0995P)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_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.07(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7548
_refine_ls_number_parameters     775
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.52499(4) 0.21924(4) 0.58580(6) 0.0498(2) Uani 1 1 d . . . . .
Zn2 Zn 0.37135(5) 0.15870(4) 0.46575(7) 0.0572(3) Uani 1 1 d . . . . .
Zn3 Zn 0.49355(4) 0.14432(4) 0.42036(6) 0.0470(2) Uani 1 1 d . . . . .
Zn4 Zn 0.50876(4) 0.07054(4) 0.58525(5) 0.0457(2) Uani 1 1 d . . . . .
C1 C 0.5174(6) 0.2295(5) -0.2540(7) 0.076(2) Uani 1 1 d . . . . .
H1A H 0.5382 0.1915 -0.2393 0.092 Uiso 1 1 calc R U . . .
C2 C 0.4960(8) 0.2541(5) -0.2003(10) 0.102(4) Uani 1 1 d . . . . .
H2A H 0.5044 0.2332 -0.1492 0.122 Uiso 1 1 calc R U . . .
C3 C 0.4619(9) 0.3102(5) -0.2229(12) 0.114(5) Uani 1 1 d . . . . .
C4 C 0.4533(9) 0.3398(5) -0.2966(12) 0.109(4) Uani 1 1 d . . . . .
H4A H 0.4337 0.3782 -0.3120 0.130 Uiso 1 1 calc R U . . .
C5 C 0.4739(7) 0.3120(5) -0.3468(10) 0.096(3) Uani 1 1 d . . . . .
H5A H 0.4636 0.3308 -0.4003 0.115 Uiso 1 1 calc R U . . .
C6 C 0.4398(13) 0.3366(7) -0.1646(16) 0.157(8) Uani 1 1 d . . . . .
C7 C 0.4202(8) 0.3020(6) -0.1164(11) 0.108(4) Uani 1 1 d . . . . .
H7A H 0.4260 0.2608 -0.1140 0.130 Uiso 1 1 calc R U . . .
C8 C 0.3921(13) 0.3287(7) -0.0722(17) 0.153(7) Uani 1 1 d . . . . .
C9 C 0.379(2) 0.3876(7) -0.081(3) 0.273(19) Uani 1 1 d . . . . .
H9A H 0.3503 0.4042 -0.0630 0.328 Uiso 1 1 calc R U . . .
C10 C 0.409(3) 0.4238(8) -0.117(3) 0.32(2) Uani 1 1 d . . . . .
H10A H 0.4115 0.4648 -0.1070 0.378 Uiso 1 1 calc R U . . .
C11 C 0.4333(17) 0.4001(7) -0.1653(19) 0.198(12) Uani 1 1 d . . . . .
H11A H 0.4455 0.4241 -0.1978 0.237 Uiso 1 1 calc R U . . .
C12 C 0.3772(8) 0.2897(5) -0.0156(10) 0.094(3) Uani 1 1 d . . . . .
C13 C 0.3066(4) 0.2827(4) 0.0523(6) 0.065(2) Uani 1 1 d . . . . .
C14 C 0.3532(4) 0.2487(4) 0.1311(7) 0.067(2) Uani 1 1 d . . . . .
H14A H 0.4018 0.2415 0.1516 0.080 Uiso 1 1 calc R U . . .
C15 C 0.3261(4) 0.2255(3) 0.1796(5) 0.0517(16) Uani 1 1 d . . . . .
C16 C 0.2531(4) 0.2355(3) 0.1467(5) 0.0499(15) Uani 1 1 d . . . . .
H16A H 0.2344 0.2188 0.1777 0.060 Uiso 1 1 calc R U . . .
C17 C 0.2073(3) 0.2701(3) 0.0678(5) 0.0486(15) Uani 1 1 d . . . . .
C18 C 0.2346(4) 0.2936(4) 0.0214(6) 0.0605(18) Uani 1 1 d . . . . .
H18A H 0.2043 0.3170 -0.0314 0.073 Uiso 1 1 calc R U . . .
C19 C 0.1293(4) 0.2844(3) 0.0379(5) 0.0484(16) Uani 1 1 d . . . . .
C20 C 0.3754(4) 0.1908(3) 0.2678(5) 0.0530(16) Uani 1 1 d . . . . .
C21 C 1.2176(5) -0.1456(4) 0.8118(9) 0.084(3) Uani 1 1 d . . . . .
H21A H 1.2246 -0.1853 0.8034 0.100 Uiso 1 1 calc R U . . .
C22 C 1.1472(5) -0.1200(4) 0.7504(8) 0.085(3) Uani 1 1 d . . . . .
H22A H 1.1094 -0.1414 0.6995 0.102 Uiso 1 1 calc R U . . .
C23 C 1.1351(5) -0.0626(4) 0.7670(8) 0.076(2) Uani 1 1 d . . . . .
C24 C 1.1962(5) -0.0309(4) 0.8410(9) 0.088(3) Uani 1 1 d . . . . .
H24A H 1.1908 0.0084 0.8532 0.105 Uiso 1 1 calc R U . . .
C25 C 1.2636(5) -0.0590(4) 0.8949(7) 0.068(2) Uani 1 1 d . . . . .
H25A H 1.3037 -0.0376 0.9432 0.082 Uiso 1 1 calc R U . . .
C26 C 1.0597(6) -0.0362(5) 0.7095(9) 0.087(3) Uani 1 1 d . . . . .
C27 C 1.0379(5) 0.0020(4) 0.7551(8) 0.082(3) Uani 1 1 d . . . . .
H27A H 1.0471 -0.0192 0.8090 0.099 Uiso 1 1 calc R U . . .
H27B H 1.0704 0.0365 0.7783 0.099 Uiso 1 1 calc R U . . .
C28 C 0.9645(5) 0.0229(4) 0.7036(8) 0.079(3) Uani 1 1 d . . . . .
C29 C 0.9154(6) 0.0087(5) 0.6096(9) 0.096(3) Uani 1 1 d . . . . .
H29A H 0.8668 0.0225 0.5754 0.116 Uiso 1 1 calc R U . . .
C30 C 0.9402(7) -0.0267(6) 0.5671(9) 0.104(4) Uani 1 1 d . . . . .
H30A H 0.9077 -0.0359 0.5040 0.125 Uiso 1 1 calc R U . . .
C31 C 1.0105(6) -0.0478(5) 0.6159(9) 0.094(3) Uani 1 1 d . . . . .
H31A H 1.0257 -0.0706 0.5855 0.113 Uiso 1 1 calc R U . . .
C32 C 0.9451(5) 0.0633(4) 0.7546(8) 0.081(3) Uani 1 1 d . . . . .
C33 C 0.8400(4) 0.1025(4) 0.7548(8) 0.079(3) Uani 1 1 d . . . . .
C34 C 0.8799(4) 0.1417(3) 0.8295(8) 0.076(3) Uani 1 1 d . . . . .
H34A H 0.9310 0.1457 0.8613 0.091 Uiso 1 1 calc R U . . .
C35 C 0.8408(4) 0.1750(3) 0.8555(6) 0.0598(19) Uani 1 1 d . . . . .
C36 C 0.7669(4) 0.1687(3) 0.8116(6) 0.0575(18) Uani 1 1 d . . . . .
H36A H 0.7422 0.1910 0.8303 0.069 Uiso 1 1 calc R U . . .
C37 C 0.7285(4) 0.1287(3) 0.7388(6) 0.0556(18) Uani 1 1 d . . . . .
C38 C 0.7655(4) 0.0955(4) 0.7114(7) 0.072(2) Uani 1 1 d . . . . .
H38A H 0.7394 0.0682 0.6628 0.087 Uiso 1 1 calc R U . . .
C39 C 0.6451(4) 0.1218(4) 0.6896(6) 0.0588(18) Uani 1 1 d . . . . .
C40 C 0.8836(4) 0.2203(4) 0.9314(7) 0.067(2) Uani 1 1 d . . . . .
C41 C 0.1156(8) -0.4619(6) 0.1911(15) 0.145(7) Uani 1 1 d . . . . .
H41A H 0.1513 -0.4883 0.1991 0.174 Uiso 1 1 calc R U . . .
C42 C 0.1374(9) -0.4051(7) 0.2227(18) 0.158(8) Uani 1 1 d . . . . .
H42A H 0.1866 -0.3942 0.2507 0.189 Uiso 1 1 calc R U . . .
C43 C 0.0879(5) -0.3637(4) 0.2139(9) 0.079(3) Uani 1 1 d . . . . .
C44 C 0.0175(6) -0.3871(4) 0.1767(11) 0.104(4) Uani 1 1 d . . . . .
H44A H -0.0179 -0.3628 0.1736 0.125 Uiso 1 1 calc R U . . .
C45 C -0.0013(7) -0.4444(5) 0.1447(11) 0.095(3) Uani 1 1 d . . . . .
H45A H -0.0495 -0.4573 0.1186 0.115 Uiso 1 1 calc R U . . .
C46 C 0.1104(6) -0.3029(5) 0.2429(9) 0.086(3) Uani 1 1 d . . . . .
C47 C 0.1660(8) -0.2783(5) 0.2387(12) 0.117(5) Uani 1 1 d . . . . .
H47A H 0.1884 -0.3012 0.2174 0.141 Uiso 1 1 calc R U . . .
C48 C 0.1884(10) -0.2197(6) 0.2660(13) 0.130(6) Uani 1 1 d . . . . .
C49 C 0.1549(8) -0.1869(5) 0.2953(11) 0.117(5) Uani 1 1 d . . . . .
H49A H 0.1707 -0.1478 0.3139 0.140 Uiso 1 1 calc R U . . .
C50 C 0.0971(7) -0.2082(5) 0.2995(9) 0.089(3) Uani 1 1 d . . . . .
H50A H 0.0744 -0.1836 0.3186 0.106 Uiso 1 1 calc R U . . .
C51 C 0.0751(5) -0.2665(4) 0.2745(7) 0.074(2) Uani 1 1 d . . . . .
H51A H 0.0378 -0.2823 0.2780 0.089 Uiso 1 1 calc R U . . .
C52 C 0.2455(10) -0.1981(6) 0.2522(15) 0.148(7) Uani 1 1 d . . . . .
C53 C 0.3289(5) -0.1153(4) 0.2831(7) 0.071(2) Uani 1 1 d . . . . .
C54 C 0.3437(5) -0.1273(4) 0.2185(7) 0.067(2) Uani 1 1 d . . . . .
H54A H 0.3211 -0.1598 0.1787 0.080 Uiso 1 1 calc R U . . .
C55 C 0.3920(4) -0.0916(3) 0.2117(6) 0.0557(17) Uani 1 1 d . . . . .
C56 C 0.4236(4) -0.0435(3) 0.2694(5) 0.0471(15) Uani 1 1 d . . . . .
H56A H 0.4551 -0.0188 0.2647 0.057 Uiso 1 1 calc R U . . .
C57 C 0.4093(4) -0.0304(3) 0.3359(5) 0.0543(16) Uani 1 1 d . . . . .
C58 C 0.3619(5) -0.0669(4) 0.3412(7) 0.069(2) Uani 1 1 d . . . . .
H58A H 0.3519 -0.0588 0.3849 0.083 Uiso 1 1 calc R U . . .
C59 C 0.4067(4) -0.1037(3) 0.1414(5) 0.0490(15) Uani 1 1 d . . . . .
C60 C 0.4434(4) 0.0224(3) 0.3988(5) 0.0514(16) Uani 1 1 d . . . . .
N1 N 0.5094(5) 0.2573(3) -0.3234(6) 0.073(2) Uani 1 1 d . . . . .
N2 N 0.3337(5) 0.3104(4) 0.0040(6) 0.084(2) Uani 1 1 d . . . . .
H2B H 0.3185 0.3463 -0.0146 0.101 Uiso 1 1 calc R U . . .
N3 N 1.2746(3) -0.1152(3) 0.8815(5) 0.0624(16) Uani 1 1 d . . . . .
N4 N 0.8745(4) 0.0700(4) 0.7198(8) 0.097(3) Uani 1 1 d . . . . .
H4B H 0.8444 0.0520 0.6677 0.117 Uiso 1 1 calc R U . . .
N5 N 0.0469(4) -0.4823(3) 0.1495(7) 0.080(2) Uani 1 1 d . . . . .
N6 N 0.2770(6) -0.1479(4) 0.2899(9) 0.104(3) Uani 1 1 d . . . . .
H6A H 0.2651 -0.1318 0.3240 0.125 Uiso 1 1 calc R U . . .
O1 O 0.4736(2) 0.14929(18) 0.5153(4) 0.0457(10) Uani 1 1 d . . . . .
O2 O 0.4034(6) 0.2348(5) 0.0106(8) 0.127(3) Uani 1 1 d . . . . .
O3 O 0.1072(3) 0.2578(2) 0.0782(4) 0.0641(14) Uani 1 1 d . . . . .
O4 O 0.0953(3) 0.3246(2) -0.0231(4) 0.0582(12) Uani 1 1 d . . . . .
O5 O 0.4428(2) 0.1864(2) 0.2980(4) 0.0587(12) Uani 1 1 d . . . . .
O6 O 0.3484(3) 0.1694(3) 0.3080(4) 0.0786(18) Uani 1 1 d . . . . .
O7 O 0.9936(5) 0.0887(5) 0.8263(9) 0.146(4) Uani 1 1 d . . . . .
O8 O 0.6144(3) 0.0812(3) 0.6285(5) 0.0755(17) Uani 1 1 d . . . . .
O9 O 0.6120(3) 0.1582(4) 0.7070(5) 0.095(2) Uani 1 1 d . . . . .
O10 O 0.9530(3) 0.2207(3) 0.9761(5) 0.0749(17) Uani 1 1 d . . . . .
O11 O 0.8463(3) 0.2551(2) 0.9467(5) 0.0721(17) Uani 1 1 d . . . . .
O12 O 0.2531(14) -0.2229(7) 0.1956(19) 0.323(15) Uani 1 1 d . . . . .
O13 O 0.3710(3) -0.1436(3) 0.0812(5) 0.0681(15) Uani 1 1 d . . . . .
O14 O 0.4576(3) -0.0735(2) 0.1492(4) 0.0583(12) Uani 1 1 d . . . . .
O15 O 0.4801(3) 0.0588(2) 0.3832(4) 0.0539(11) Uani 1 1 d . . . . .
O16 O 0.4360(3) 0.0267(3) 0.4626(4) 0.0665(14) 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 O1 1.912(4) . ?
Zn1 O3 1.967(5) 4 ?
Zn1 N1 2.007(7) 1_556 ?
Zn1 O10 2.124(6) 4_454 ?
Zn1 O9 2.317(8) . ?
Zn1 Zn3 3.0674(12) . ?
Zn1 Zn2 3.0883(12) . ?
Zn2 O1 1.906(4) . ?
Zn2 O11 1.985(5) 4_454 ?
Zn2 N3 2.013(6) 2_454 ?
Zn2 O13 2.060(6) 2 ?
Zn3 O1 1.959(5) . ?
Zn3 O4 1.987(5) 4 ?
Zn3 O15 1.992(5) . ?
Zn3 O5 1.994(5) . ?
Zn4 O14 2.004(5) 2 ?
Zn4 O8 2.009(5) . ?
Zn4 O1 2.031(4) . ?
Zn4 O16 2.046(5) . ?
Zn4 N5 2.190(7) 4_545 ?
C1 N1 1.287(13) . ?
C1 C2 1.390(15) . ?
C1 H1A 0.9300 . ?
C2 C3 1.401(18) . ?
C2 H2A 0.9300 . ?
C3 C4 1.367(18) . ?
C3 C6 1.489(16) . ?
C4 C5 1.356(14) . ?
C4 H4A 0.9300 . ?
C5 N1 1.383(13) . ?
C5 H5A 0.9300 . ?
C6 C7 1.389(18) . ?
C6 C11 1.43(2) . ?
C7 C8 1.380(18) . ?
C7 H7A 0.9300 . ?
C8 C9 1.34(2) . ?
C8 C12 1.497(18) . ?
C9 C10 1.40(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.36(2) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 N2 1.283(13) . ?
C12 O2 1.324(15) . ?
C13 C14 1.381(12) . ?
C13 C18 1.372(11) . ?
C13 N2 1.432(10) . ?
C14 C15 1.393(11) . ?
C14 H14A 0.9300 . ?
C15 C16 1.383(9) . ?
C15 C20 1.496(10) . ?
C16 C17 1.387(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.369(10) . ?
C17 C19 1.519(9) . ?
C18 H18A 0.9300 . ?
C19 O4 1.261(9) . ?
C19 O3 1.222(9) . ?
C20 O5 1.264(8) . ?
C20 O6 1.252(9) . ?
C21 N3 1.328(12) . ?
C21 C22 1.404(13) . ?
C21 H21A 0.9300 . ?
C22 C23 1.380(13) . ?
C22 H22A 0.9300 . ?
C23 C24 1.409(15) . ?
C23 C26 1.484(13) . ?
C24 C25 1.372(13) . ?
C24 H24A 0.9300 . ?
C25 N3 1.330(10) . ?
C25 H25A 0.9300 . ?
C26 C31 1.373(17) . ?
C26 C27 1.433(14) . ?
C27 C28 1.404(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.390(16) . ?
C28 C32 1.500(14) . ?
C29 C30 1.401(16) . ?
C29 H29A 0.9300 . ?
C30 C31 1.353(15) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 O7 1.224(14) . ?
C32 N4 1.313(11) . ?
C33 C38 1.366(11) . ?
C33 N4 1.424(12) . ?
C33 C34 1.391(13) . ?
C34 C35 1.403(11) . ?
C34 H34A 0.9300 . ?
C35 C36 1.352(10) . ?
C35 C40 1.498(12) . ?
C36 C37 1.379(12) . ?
C36 H36A 0.9300 . ?
C37 C38 1.382(12) . ?
C37 C39 1.526(10) . ?
C38 H38A 0.9300 . ?
C39 O8 1.263(11) . ?
C39 O9 1.245(11) . ?
C40 O10 1.255(9) . ?
C40 O11 1.271(10) . ?
C41 N5 1.328(14) . ?
C41 C42 1.360(19) . ?
C41 H41A 0.9300 . ?
C42 C43 1.375(18) . ?
C42 H42A 0.9300 . ?
C43 C44 1.395(13) . ?
C43 C46 1.438(13) . ?
C44 C45 1.369(15) . ?
C44 H44A 0.9300 . ?
C45 N5 1.326(13) . ?
C45 H45A 0.9300 . ?
C46 C47 1.386(14) . ?
C46 C51 1.446(14) . ?
C47 C48 1.389(15) . ?
C47 H47A 0.9300 . ?
C48 C49 1.341(18) . ?
C48 C52 1.495(16) . ?
C49 C50 1.405(14) . ?
C49 H49A 0.9300 . ?
C50 C51 1.375(13) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 O12 1.232(17) . ?
C52 N6 1.287(13) . ?
C53 C54 1.378(12) . ?
C53 C58 1.374(12) . ?
C53 N6 1.421(10) . ?
C54 C55 1.392(10) . ?
C54 H54A 0.9300 . ?
C55 C56 1.364(10) . ?
C55 C59 1.472(10) . ?
C56 C57 1.406(10) . ?
C56 H56A 0.9300 . ?
C57 C58 1.374(10) . ?
C57 C60 1.492(10) . ?
C58 H58A 0.9300 . ?
C59 O13 1.255(9) . ?
C59 O14 1.250(8) . ?
C60 O16 1.228(9) . ?
C60 O15 1.285(8) . ?
N1 Zn1 2.007(7) 1_554 ?
N2 H2B 0.8600 . ?
N3 Zn2 2.013(6) 2_655 ?
N4 H4B 0.8600 . ?
N5 Zn4 2.190(7) 4_444 ?
N6 H6A 0.8600 . ?
O3 Zn1 1.967(5) 4_454 ?
O4 Zn3 1.987(5) 4_454 ?
O10 Zn1 2.124(6) 4 ?
O11 Zn2 1.985(5) 4 ?
O13 Zn2 2.060(6) 2_554 ?
O14 Zn4 2.004(5) 2_554 ?

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 O3 113.4(2) . 4 ?
O1 Zn1 N1 123.5(2) . 1_556 ?
O3 Zn1 N1 122.2(3) 4 1_556 ?
O1 Zn1 O10 94.6(2) . 4_454 ?
O3 Zn1 O10 90.5(2) 4 4_454 ?
N1 Zn1 O10 93.9(3) 1_556 4_454 ?
O1 Zn1 O9 88.7(2) . . ?
O3 Zn1 O9 84.7(2) 4 . ?
N1 Zn1 O9 87.4(3) 1_556 . ?
O10 Zn1 O9 175.0(2) 4_454 . ?
O1 Zn1 Zn3 38.14(14) . . ?
O3 Zn1 Zn3 77.92(16) 4 . ?
N1 Zn1 Zn3 159.5(2) 1_556 . ?
O10 Zn1 Zn3 81.2(2) 4_454 . ?
O9 Zn1 Zn3 99.16(18) . . ?
O1 Zn1 Zn2 35.94(13) . . ?
O3 Zn1 Zn2 139.74(18) 4 . ?
N1 Zn1 Zn2 95.9(2) 1_556 . ?
O10 Zn1 Zn2 73.04(16) 4_454 . ?
O9 Zn1 Zn2 111.6(2) . . ?
Zn3 Zn1 Zn2 63.61(3) . . ?
O1 Zn2 O11 109.03(19) . 4_454 ?
O1 Zn2 N3 139.2(3) . 2_454 ?
O11 Zn2 N3 105.9(3) 4_454 2_454 ?
O1 Zn2 O13 102.2(2) . 2 ?
O11 Zn2 O13 99.6(2) 4_454 2 ?
N3 Zn2 O13 92.1(3) 2_454 2 ?
O1 Zn2 Zn1 36.09(13) . . ?
O11 Zn2 Zn1 77.07(16) 4_454 . ?
N3 Zn2 Zn1 174.8(2) 2_454 . ?
O13 Zn2 Zn1 91.67(18) 2 . ?
O1 Zn3 O4 107.6(2) . 4 ?
O1 Zn3 O15 105.58(19) . . ?
O4 Zn3 O15 114.4(2) 4 . ?
O1 Zn3 O5 128.8(2) . . ?
O4 Zn3 O5 98.1(2) 4 . ?
O15 Zn3 O5 102.6(2) . . ?
O1 Zn3 Zn1 37.07(12) . . ?
O4 Zn3 Zn1 76.34(16) 4 . ?
O15 Zn3 Zn1 138.27(15) . . ?
O5 Zn3 Zn1 116.06(17) . . ?
O14 Zn4 O8 133.9(3) 2 . ?
O14 Zn4 O1 99.60(19) 2 . ?
O8 Zn4 O1 94.6(2) . . ?
O14 Zn4 O16 104.5(2) 2 . ?
O8 Zn4 O16 119.3(3) . . ?
O1 Zn4 O16 89.3(2) . . ?
O14 Zn4 N5 85.2(2) 2 4_545 ?
O8 Zn4 N5 84.0(3) . 4_545 ?
O1 Zn4 N5 174.5(3) . 4_545 ?
O16 Zn4 N5 86.7(3) . 4_545 ?
N1 C1 C2 122.3(10) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 C3 120.2(11) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 C4 117.5(10) . . ?
C2 C3 C6 120.0(13) . . ?
C4 C3 C6 122.5(12) . . ?
C5 C4 C3 118.5(10) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
C4 C5 N1 124.0(11) . . ?
C4 C5 H5A 118.0 . . ?
N1 C5 H5A 118.0 . . ?
C7 C6 C11 119.8(11) . . ?
C7 C6 C3 122.6(12) . . ?
C11 C6 C3 117.4(12) . . ?
C6 C7 C8 120.0(12) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C9 C8 C7 120.3(14) . . ?
C9 C8 C12 122.2(12) . . ?
C7 C8 C12 117.5(13) . . ?
C8 C9 C10 119.5(17) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C9 C10 C11 121.2(16) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C10 C11 C6 117.2(15) . . ?
C10 C11 H11A 121.4 . . ?
C6 C11 H11A 121.4 . . ?
N2 C12 O2 119.2(10) . . ?
N2 C12 C8 117.0(12) . . ?
O2 C12 C8 123.7(10) . . ?
C14 C13 C18 121.1(7) . . ?
C14 C13 N2 120.5(7) . . ?
C18 C13 N2 118.3(7) . . ?
C13 C14 C15 118.9(6) . . ?
C13 C14 H14A 120.6 . . ?
C15 C14 H14A 120.6 . . ?
C16 C15 C14 119.6(7) . . ?
C16 C15 C20 119.4(6) . . ?
C14 C15 C20 121.0(6) . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C18 C17 C16 119.5(6) . . ?
C18 C17 C19 121.1(6) . . ?
C16 C17 C19 119.3(6) . . ?
C17 C18 C13 120.3(7) . . ?
C17 C18 H18A 119.8 . . ?
C13 C18 H18A 119.8 . . ?
O4 C19 O3 126.9(7) . . ?
O4 C19 C17 116.3(6) . . ?
O3 C19 C17 116.7(6) . . ?
O5 C20 O6 124.3(7) . . ?
O5 C20 C15 116.7(6) . . ?
O6 C20 C15 118.9(6) . . ?
N3 C21 C22 122.5(8) . . ?
N3 C21 H21A 118.8 . . ?
C22 C21 H21A 118.8 . . ?
C23 C22 C21 118.8(9) . . ?
C23 C22 H22A 120.6 . . ?
C21 C22 H22A 120.6 . . ?
C24 C23 C22 117.8(8) . . ?
C24 C23 C26 121.8(8) . . ?
C22 C23 C26 120.4(9) . . ?
C23 C24 C25 118.9(8) . . ?
C23 C24 H24A 120.5 . . ?
C25 C24 H24A 120.5 . . ?
N3 C25 C24 123.4(9) . . ?
N3 C25 H25A 118.3 . . ?
C24 C25 H25A 118.3 . . ?
C31 C26 C27 119.5(9) . . ?
C31 C26 C23 122.7(9) . . ?
C27 C26 C23 117.8(10) . . ?
C28 C27 C26 118.4(10) . . ?
C28 C27 H27A 107.7 . . ?
C26 C27 H27A 107.7 . . ?
C28 C27 H27B 107.7 . . ?
C26 C27 H27B 107.7 . . ?
H27A C27 H27B 107.1 . . ?
C29 C28 C27 120.4(9) . . ?
C29 C28 C32 123.4(8) . . ?
C27 C28 C32 116.1(9) . . ?
C30 C29 C28 119.0(10) . . ?
C30 C29 H29A 120.5 . . ?
C28 C29 H29A 120.5 . . ?
C31 C30 C29 121.3(12) . . ?
C31 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
C30 C31 C26 121.1(11) . . ?
C30 C31 H31A 119.4 . . ?
C26 C31 H31A 119.4 . . ?
O7 C32 N4 121.5(10) . . ?
O7 C32 C28 120.8(9) . . ?
N4 C32 C28 117.8(9) . . ?
C38 C33 N4 118.4(8) . . ?
C38 C33 C34 120.0(8) . . ?
N4 C33 C34 121.6(7) . . ?
C35 C34 C33 118.1(7) . . ?
C35 C34 H34A 121.0 . . ?
C33 C34 H34A 121.0 . . ?
C36 C35 C34 121.8(8) . . ?
C36 C35 C40 120.8(7) . . ?
C34 C35 C40 117.4(6) . . ?
C35 C36 C37 119.3(7) . . ?
C35 C36 H36A 120.4 . . ?
C37 C36 H36A 120.4 . . ?
C36 C37 C38 120.1(7) . . ?
C36 C37 C39 119.0(7) . . ?
C38 C37 C39 120.8(7) . . ?
C33 C38 C37 120.7(8) . . ?
C33 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
O8 C39 O9 125.3(7) . . ?
O8 C39 C37 115.7(7) . . ?
O9 C39 C37 118.9(8) . . ?
O10 C40 O11 124.8(8) . . ?
O10 C40 C35 118.3(7) . . ?
O11 C40 C35 116.8(7) . . ?
N5 C41 C42 124.7(12) . . ?
N5 C41 H41A 117.6 . . ?
C42 C41 H41A 117.6 . . ?
C41 C42 C43 121.0(12) . . ?
C41 C42 H42A 119.5 . . ?
C43 C42 H42A 119.5 . . ?
C42 C43 C44 113.5(9) . . ?
C42 C43 C46 120.6(9) . . ?
C44 C43 C46 125.9(9) . . ?
C43 C44 C45 122.4(10) . . ?
C43 C44 H44A 118.8 . . ?
C45 C44 H44A 118.8 . . ?
N5 C45 C44 122.2(10) . . ?
N5 C45 H45A 118.9 . . ?
C44 C45 H45A 118.9 . . ?
C47 C46 C51 119.2(9) . . ?
C47 C46 C43 119.7(10) . . ?
C51 C46 C43 121.1(7) . . ?
C48 C47 C46 120.7(11) . . ?
C48 C47 H47A 119.6 . . ?
C46 C47 H47A 119.6 . . ?
C49 C48 C47 119.0(10) . . ?
C49 C48 C52 126.2(9) . . ?
C47 C48 C52 114.7(11) . . ?
C48 C49 C50 123.7(9) . . ?
C48 C49 H49A 118.1 . . ?
C50 C49 H49A 118.1 . . ?
C49 C50 C51 118.2(10) . . ?
C49 C50 H50A 120.9 . . ?
C51 C50 H50A 120.9 . . ?
C46 C51 C50 119.3(8) . . ?
C46 C51 H51A 120.4 . . ?
C50 C51 H51A 120.4 . . ?
O12 C52 N6 121.6(10) . . ?
O12 C52 C48 120.3(10) . . ?
N6 C52 C48 117.2(10) . . ?
C54 C53 C58 119.3(7) . . ?
C54 C53 N6 123.9(7) . . ?
C58 C53 N6 116.7(7) . . ?
C53 C54 C55 121.2(7) . . ?
C53 C54 H54A 119.4 . . ?
C55 C54 H54A 119.4 . . ?
C56 C55 C54 118.7(7) . . ?
C56 C55 C59 120.2(6) . . ?
C54 C55 C59 121.1(7) . . ?
C55 C56 C57 121.1(6) . . ?
C55 C56 H56A 119.4 . . ?
C57 C56 H56A 119.4 . . ?
C58 C57 C56 118.6(7) . . ?
C58 C57 C60 120.1(7) . . ?
C56 C57 C60 121.2(6) . . ?
C57 C58 C53 121.1(7) . . ?
C57 C58 H58A 119.4 . . ?
C53 C58 H58A 119.4 . . ?
O13 C59 O14 124.4(7) . . ?
O13 C59 C55 120.1(6) . . ?
O14 C59 C55 115.4(6) . . ?
O16 C60 O15 125.3(6) . . ?
O16 C60 C57 117.4(6) . . ?
O15 C60 C57 117.3(6) . . ?
C1 N1 C5 117.2(8) . . ?
C1 N1 Zn1 123.6(6) . 1_554 ?
C5 N1 Zn1 117.9(7) . 1_554 ?
C12 N2 C13 129.6(9) . . ?
C12 N2 H2B 115.2 . . ?
C13 N2 H2B 115.2 . . ?
C25 N3 C21 118.4(7) . . ?
C25 N3 Zn2 123.6(6) . 2_655 ?
C21 N3 Zn2 117.8(5) . 2_655 ?
C32 N4 C33 130.3(9) . . ?
C32 N4 H4B 114.9 . . ?
C33 N4 H4B 114.9 . . ?
C45 N5 C41 115.8(9) . . ?
C45 N5 Zn4 119.3(6) . 4_444 ?
C41 N5 Zn4 124.8(7) . 4_444 ?
C52 N6 C53 129.0(9) . . ?
C52 N6 H6A 115.5 . . ?
C53 N6 H6A 115.5 . . ?
Zn2 O1 Zn1 108.0(2) . . ?
Zn2 O1 Zn3 114.2(3) . . ?
Zn1 O1 Zn3 104.8(2) . . ?
Zn2 O1 Zn4 108.1(2) . . ?
Zn1 O1 Zn4 116.4(2) . . ?
Zn3 O1 Zn4 105.61(19) . . ?
C19 O3 Zn1 127.2(5) . 4_454 ?
C19 O4 Zn3 128.3(5) . 4_454 ?
C20 O5 Zn3 106.3(4) . . ?
C39 O8 Zn4 110.0(5) . . ?
C39 O9 Zn1 117.0(6) . . ?
C40 O10 Zn1 125.1(5) . 4 ?
C40 O11 Zn2 118.7(5) . 4 ?
C59 O13 Zn2 126.0(5) . 2_554 ?
C59 O14 Zn4 136.1(5) . 2_554 ?
C60 O15 Zn3 122.4(4) . . ?
C60 O16 Zn4 124.1(5) . . ?

_refine_diff_density_max         0.633
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.087

_shelxl_version_number           2014-3


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 0.179 0.790 0.021 586 84 ' '
2 0.679 0.290 0.021 586 84 ' '
3 0.179 0.210 0.521 586 84 ' '
4 0.679 0.710 0.521 586 84 ' '
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_4-PBI
_database_code_depnum_ccdc_archive 'CCDC 1855126'
loop_
_audit_author_name
_audit_author_address
'comp 1-4'
;South China Normal University, Guangzhou, China
China
;
_audit_update_record             
;
2018-07-11 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 N2 O5'
_chemical_formula_sum            'C20 H14 N2 O5'
_chemical_formula_weight         362.33

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'

_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                   8.688(3)
_cell_length_b                   14.484(5)
_cell_length_c                   13.227(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.333(6)
_cell_angle_gamma                90
_cell_volume                     1642.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    704
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      20.19

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.107
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_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       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6898
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.100
_diffrn_reflns_theta_max         23.255
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.792
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.792
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.792
_reflns_number_total             2356
_reflns_number_gt                1362
_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    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0420P)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         2356
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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_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
C1 C 0.6311(4) 0.5088(2) 0.3110(3) 0.0501(10) Uani 1 1 d . . . . .
C2 C 0.6337(4) 0.4067(2) 0.3007(2) 0.0415(9) Uani 1 1 d . . . . .
C3 C 0.7076(4) 0.3666(2) 0.2264(2) 0.0416(9) Uani 1 1 d . . . . .
H3A H 0.7557 0.4033 0.1830 0.050 Uiso 1 1 calc R U . . .
C4 C 0.7095(4) 0.2715(2) 0.2171(2) 0.0387(8) Uani 1 1 d . . . . .
C5 C 0.6349(4) 0.2177(2) 0.2810(2) 0.0412(9) Uani 1 1 d . . . . .
H5A H 0.6366 0.1537 0.2746 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5580(4) 0.2570(2) 0.3539(2) 0.0402(8) Uani 1 1 d . . . . .
C7 C 0.5596(4) 0.3525(2) 0.3649(2) 0.0443(9) Uani 1 1 d . . . . .
H7A H 0.5112 0.3800 0.4150 0.053 Uiso 1 1 calc R U . . .
C8 C 0.7945(4) 0.2248(2) 0.1420(2) 0.0437(9) Uani 1 1 d . . . . .
C9 C 0.4231(4) 0.2180(2) 0.4998(2) 0.0423(9) Uani 1 1 d . . . . .
C10 C 0.3384(4) 0.1453(2) 0.5494(2) 0.0386(8) Uani 1 1 d . . . . .
C11 C 0.2845(4) 0.1714(2) 0.6380(2) 0.0423(9) Uani 1 1 d . . . . .
H11A H 0.3036 0.2313 0.6623 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2029(4) 0.1114(2) 0.6919(2) 0.0403(9) Uani 1 1 d . . . . .
C13 C 0.1776(4) 0.0222(2) 0.6538(2) 0.0560(10) Uani 1 1 d . . . . .
H13A H 0.1241 -0.0198 0.6885 0.067 Uiso 1 1 calc R U . . .
C14 C 0.2305(4) -0.0049(2) 0.5657(2) 0.0613(11) Uani 1 1 d . . . . .
H14A H 0.2122 -0.0649 0.5417 0.074 Uiso 1 1 calc R U . . .
C15 C 0.3102(4) 0.0557(2) 0.5126(2) 0.0515(10) Uani 1 1 d . . . . .
H15A H 0.3448 0.0370 0.4528 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1410(4) 0.1443(2) 0.7837(2) 0.0417(9) Uani 1 1 d . . . . .
C17 C 0.1103(4) 0.2372(2) 0.7963(2) 0.0458(9) Uani 1 1 d . . . . .
H17A H 0.1343 0.2801 0.7488 0.055 Uiso 1 1 calc R U . . .
C18 C 0.0449(4) 0.2660(2) 0.8785(2) 0.0482(9) Uani 1 1 d . . . . .
H18A H 0.0263 0.3288 0.8849 0.058 Uiso 1 1 calc R U . . .
C19 C 0.0392(5) 0.1200(2) 0.9392(3) 0.0645(11) Uani 1 1 d . . . . .
H19A H 0.0154 0.0788 0.9883 0.077 Uiso 1 1 calc R U . . .
C20 C 0.1067(4) 0.0852(2) 0.8592(3) 0.0576(11) Uani 1 1 d . . . . .
H20A H 0.1289 0.0226 0.8563 0.069 Uiso 1 1 calc R U . . .
N1 N 0.4777(3) 0.19708(17) 0.41290(18) 0.0458(8) Uani 1 1 d . . . . .
H1A H 0.4623 0.1415 0.3907 0.055 Uiso 1 1 calc R U . . .
N2 N 0.0063(3) 0.20908(19) 0.94976(19) 0.0523(8) Uani 1 1 d . . . . .
O1 O 0.6675(3) 0.56170(15) 0.24853(18) 0.0668(8) Uani 1 1 d . . . . .
O2 O 0.5853(4) 0.53570(15) 0.3955(2) 0.0927(11) Uani 1 1 d . . . . .
H2 H 0.5848 0.5923 0.3977 0.139 Uiso 1 1 calc R U . . .
O3 O 0.8420(3) 0.28200(14) 0.07630(18) 0.0577(7) Uani 1 1 d . . . . .
H3 H 0.8932 0.2536 0.0396 0.087 Uiso 1 1 calc R U . . .
O4 O 0.8217(3) 0.14252(15) 0.14421(17) 0.0631(8) Uani 1 1 d . . . . .
O5 O 0.4434(3) 0.29489(15) 0.53968(16) 0.0604(7) 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
C1 O1 1.206(3) . ?
C1 O2 1.304(3) . ?
C1 C2 1.485(4) . ?
C2 C3 1.387(4) . ?
C2 C7 1.388(4) . ?
C3 C4 1.382(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.385(4) . ?
C4 C8 1.494(4) . ?
C5 C6 1.382(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.391(4) . ?
C6 N1 1.423(3) . ?
C7 H7A 0.9300 . ?
C8 O4 1.214(3) . ?
C8 O3 1.314(3) . ?
C9 O5 1.232(3) . ?
C9 N1 1.347(3) . ?
C9 C10 1.497(4) . ?
C10 C11 1.383(4) . ?
C10 C15 1.393(4) . ?
C11 C12 1.390(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.390(4) . ?
C12 C16 1.483(4) . ?
C13 C14 1.378(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.379(4) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C20 1.384(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.371(4) . ?
C17 H17A 0.9300 . ?
C18 N2 1.336(4) . ?
C18 H18A 0.9300 . ?
C19 N2 1.334(4) . ?
C19 C20 1.384(4) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
N1 H1A 0.8600 . ?
O2 H2 0.8200 . ?
O3 H3 0.8200 . ?

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 C1 O2 123.2(3) . . ?
O1 C1 C2 124.1(3) . . ?
O2 C1 C2 112.8(3) . . ?
C3 C2 C7 120.7(3) . . ?
C3 C2 C1 119.9(3) . . ?
C7 C2 C1 119.4(3) . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 C8 118.8(3) . . ?
C3 C4 C8 121.6(3) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 119.0(3) . . ?
C5 C6 N1 117.8(3) . . ?
C7 C6 N1 123.1(3) . . ?
C2 C7 C6 119.8(3) . . ?
C2 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
O4 C8 O3 123.7(3) . . ?
O4 C8 C4 122.9(3) . . ?
O3 C8 C4 113.3(3) . . ?
O5 C9 N1 121.5(3) . . ?
O5 C9 C10 119.7(3) . . ?
N1 C9 C10 118.8(3) . . ?
C11 C10 C15 119.2(3) . . ?
C11 C10 C9 115.9(3) . . ?
C15 C10 C9 125.0(3) . . ?
C10 C11 C12 122.3(3) . . ?
C10 C11 H11A 118.9 . . ?
C12 C11 H11A 118.9 . . ?
C13 C12 C11 117.3(3) . . ?
C13 C12 C16 122.5(3) . . ?
C11 C12 C16 120.1(3) . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C14 C15 C10 119.2(3) . . ?
C14 C15 H15A 120.4 . . ?
C10 C15 H15A 120.4 . . ?
C20 C16 C17 116.4(3) . . ?
C20 C16 C12 122.8(3) . . ?
C17 C16 C12 120.8(3) . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
N2 C18 C17 123.7(3) . . ?
N2 C18 H18A 118.1 . . ?
C17 C18 H18A 118.1 . . ?
N2 C19 C20 123.8(3) . . ?
N2 C19 H19A 118.1 . . ?
C20 C19 H19A 118.1 . . ?
C19 C20 C16 119.6(3) . . ?
C19 C20 H20A 120.2 . . ?
C16 C20 H20A 120.2 . . ?
C9 N1 C6 127.0(3) . . ?
C9 N1 H1A 116.5 . . ?
C6 N1 H1A 116.5 . . ?
C19 N2 C18 116.1(3) . . ?
C1 O2 H2 109.5 . . ?
C8 O3 H3 109.5 . . ?

_refine_diff_density_max         0.162
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.042

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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 1855127'
loop_
_audit_author_name
_audit_author_address
'comp 1-4'
;South China Normal University, Guangzhou, China
China
;
_audit_update_record             
;
2018-07-11 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 N2 O6 Zn'
_chemical_formula_sum            'C20 H14 N2 O6 Zn'
_chemical_formula_weight         443.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   15.0740(9)
_cell_length_b                   16.3655(8)
_cell_length_c                   10.0160(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.591(4)
_cell_angle_gamma                90
_cell_volume                     2463.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    2561
_cell_measurement_theta_min      3.9907
_cell_measurement_theta_max      64.7809

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.667
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48654
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11562
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         3.994
_diffrn_reflns_theta_max         64.877
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.910
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.910
_reflns_number_total             4034
_reflns_number_gt                2833
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.1154P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4034
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.1967
_refine_ls_wR_factor_gt          0.1845
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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 0.66619(4) 0.98351(4) 0.81067(6) 0.0263(3) Uani 1 1 d . . . . .
C1 C 1.2935(3) 0.9866(4) 0.4298(5) 0.0289(12) Uani 1 1 d . . . . .
C2 C 1.3294(4) 0.9704(3) 0.9239(5) 0.0273(12) Uani 1 1 d . . . . .
C3 C 1.2849(3) 0.9389(3) 0.7956(4) 0.0234(11) Uani 1 1 d . . . . .
C4 C 1.3083(3) 0.9721(3) 0.6766(5) 0.0265(12) Uani 1 1 d . . . . .
H4A H 1.3522 1.0121 0.6780 0.032 Uiso 1 1 calc R U . . .
C5 C 1.2672(3) 0.9464(3) 0.5550(4) 0.0238(11) Uani 1 1 d . . . . .
C6 C 1.2024(3) 0.8854(3) 0.5508(5) 0.0245(11) Uani 1 1 d . . . . .
H6A H 1.1763 0.8667 0.4691 0.029 Uiso 1 1 calc R U . . .
C7 C 1.1775(3) 0.8529(3) 0.6699(4) 0.0253(11) Uani 1 1 d . . . . .
C8 C 1.2182(3) 0.8793(3) 0.7921(4) 0.0231(11) Uani 1 1 d . . . . .
H8A H 1.2009 0.8573 0.8716 0.028 Uiso 1 1 calc R U . . .
C9 C 1.0681(3) 0.7508(3) 0.5728(5) 0.0264(11) Uani 1 1 d . . . . .
C10 C 0.9845(3) 0.7067(3) 0.6048(4) 0.0264(12) Uani 1 1 d . . . . .
C11 C 0.9267(3) 0.7416(3) 0.6907(5) 0.0288(12) Uani 1 1 d . . . . .
H11A H 0.9417 0.7907 0.7335 0.035 Uiso 1 1 calc R U . . .
C12 C 0.8468(3) 0.7034(3) 0.7127(5) 0.0276(12) Uani 1 1 d . . . . .
C13 C 0.8271(4) 0.6285(4) 0.6510(5) 0.0317(13) Uani 1 1 d . . . . .
H13A H 0.7743 0.6020 0.6662 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8855(4) 0.5928(3) 0.5666(5) 0.0335(13) Uani 1 1 d . . . . .
H14A H 0.8720 0.5423 0.5272 0.040 Uiso 1 1 calc R U . . .
C15 C 0.9634(4) 0.6327(4) 0.5417(5) 0.0321(13) Uani 1 1 d . . . . .
H15A H 1.0014 0.6102 0.4830 0.039 Uiso 1 1 calc R U . . .
C16 C 0.7815(3) 0.7418(3) 0.7967(5) 0.0252(11) Uani 1 1 d . . . . .
C17 C 0.7618(3) 0.8251(3) 0.7799(5) 0.0264(11) Uani 1 1 d . . . . .
H17A H 0.7927 0.8549 0.7195 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6556(3) 0.8198(4) 0.9352(4) 0.0300(12) Uani 1 1 d . . . . .
H18A H 0.6120 0.8453 0.9809 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6729(4) 0.7389(3) 0.9587(5) 0.0318(13) Uani 1 1 d . . . . .
H19A H 0.6430 0.7108 1.0222 0.038 Uiso 1 1 calc R U . . .
C20 C 0.7356(3) 0.6986(4) 0.8872(5) 0.0320(12) Uani 1 1 d . . . . .
H20A H 0.7462 0.6431 0.9004 0.038 Uiso 1 1 calc R U . . .
N1 N 1.1079(3) 0.7941(3) 0.6743(4) 0.0267(10) Uani 1 1 d . . . . .
H1A H 1.0891 0.7854 0.7519 0.032 Uiso 1 1 calc R U . . .
N2 N 0.7003(3) 0.8643(3) 0.8470(4) 0.0260(9) Uani 1 1 d . . . . .
O1 O 1.3354(3) 1.0517(2) 0.4356(3) 0.0335(9) Uani 1 1 d . . . . .
O2 O 1.2722(3) 0.9512(3) 0.3187(3) 0.0384(10) Uani 1 1 d . . . . .
O3 O 1.3997(2) 1.0091(2) 0.9262(3) 0.0323(9) Uani 1 1 d . . . . .
O4 O 1.2892(2) 0.9552(2) 1.0303(3) 0.0340(9) Uani 1 1 d . . . . .
O5 O 1.0945(2) 0.7481(2) 0.4594(3) 0.0336(9) Uani 1 1 d . . . . .
O1W O 0.5362(2) 0.9759(3) 0.7707(3) 0.0375(9) Uani 1 1 d . . . . .
H6B H 0.5105 0.9298 0.7725 0.045 Uiso 1 1 d R U . . .
H6C H 0.5059 1.0188 0.7517 0.045 Uiso 1 1 d 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 O4 1.956(4) 3_777 ?
Zn1 O1W 1.972(4) . ?
Zn1 O2 1.968(4) 3_776 ?
Zn1 N2 2.043(5) . ?
Zn1 C1 2.577(5) 3_776 ?
C1 O1 1.238(7) . ?
C1 O2 1.273(6) . ?
C1 C5 1.498(7) . ?
C1 Zn1 2.577(5) 3_776 ?
C2 O3 1.233(6) . ?
C2 O4 1.292(6) . ?
C2 C3 1.493(7) . ?
C3 C4 1.382(7) . ?
C3 C8 1.399(7) . ?
C4 C5 1.387(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.396(7) . ?
C6 C7 1.385(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.393(6) . ?
C7 N1 1.426(6) . ?
C8 H8A 0.9300 . ?
C9 O5 1.234(6) . ?
C9 N1 1.342(6) . ?
C9 C10 1.508(7) . ?
C10 C15 1.391(8) . ?
C10 C11 1.396(7) . ?
C11 C12 1.390(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.394(8) . ?
C12 C16 1.484(7) . ?
C13 C14 1.397(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.384(8) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.402(7) . ?
C16 C20 1.379(7) . ?
C17 N2 1.351(6) . ?
C17 H17A 0.9300 . ?
C18 N2 1.363(6) . ?
C18 C19 1.365(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.396(7) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
N1 H1A 0.8600 . ?
O2 Zn1 1.968(4) 3_776 ?
O4 Zn1 1.956(3) 3_777 ?
O1W H6B 0.8500 . ?
O1W H6C 0.8501 . ?

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
O4 Zn1 O1W 117.97(15) 3_777 . ?
O4 Zn1 O2 96.17(15) 3_777 3_776 ?
O1W Zn1 O2 114.45(16) . 3_776 ?
O4 Zn1 N2 106.25(16) 3_777 . ?
O1W Zn1 N2 101.98(17) . . ?
O2 Zn1 N2 120.71(17) 3_776 . ?
O4 Zn1 C1 124.89(17) 3_777 3_776 ?
O1W Zn1 C1 97.29(16) . 3_776 ?
O2 Zn1 C1 28.74(17) 3_776 3_776 ?
N2 Zn1 C1 105.86(17) . 3_776 ?
O1 C1 O2 121.7(5) . . ?
O1 C1 C5 120.5(4) . . ?
O2 C1 C5 117.9(5) . . ?
O1 C1 Zn1 73.9(3) . 3_776 ?
O2 C1 Zn1 48.0(2) . 3_776 ?
C5 C1 Zn1 164.6(4) . 3_776 ?
O3 C2 O4 122.9(5) . . ?
O3 C2 C3 121.3(4) . . ?
O4 C2 C3 115.8(5) . . ?
C4 C3 C8 119.1(4) . . ?
C4 C3 C2 118.6(5) . . ?
C8 C3 C2 122.3(4) . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 C1 118.2(5) . . ?
C6 C5 C1 121.3(4) . . ?
C7 C6 C5 119.0(4) . . ?
C7 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C6 C7 C8 120.5(5) . . ?
C6 C7 N1 122.3(4) . . ?
C8 C7 N1 117.1(4) . . ?
C3 C8 C7 120.2(4) . . ?
C3 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
O5 C9 N1 123.9(5) . . ?
O5 C9 C10 121.0(5) . . ?
N1 C9 C10 115.0(4) . . ?
C15 C10 C11 120.3(5) . . ?
C15 C10 C9 119.0(4) . . ?
C11 C10 C9 120.6(5) . . ?
C12 C11 C10 120.3(5) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 118.8(5) . . ?
C11 C12 C16 121.4(5) . . ?
C13 C12 C16 119.8(5) . . ?
C14 C13 C12 121.0(5) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C13 C14 C15 119.7(5) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C10 C15 C14 119.8(5) . . ?
C10 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C17 C16 C20 117.7(4) . . ?
C17 C16 C12 119.2(4) . . ?
C20 C16 C12 123.1(5) . . ?
N2 C17 C16 123.3(4) . . ?
N2 C17 H17A 118.4 . . ?
C16 C17 H17A 118.4 . . ?
N2 C18 C19 122.2(5) . . ?
N2 C18 H18A 118.9 . . ?
C19 C18 H18A 118.9 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C16 119.4(5) . . ?
C19 C20 H20A 120.3 . . ?
C16 C20 H20A 120.3 . . ?
C9 N1 C7 128.3(4) . . ?
C9 N1 H1A 115.9 . . ?
C7 N1 H1A 115.9 . . ?
C18 N2 C17 117.6(5) . . ?
C18 N2 Zn1 119.7(3) . . ?
C17 N2 Zn1 122.5(3) . . ?
C1 O2 Zn1 103.2(3) . 3_776 ?
C2 O4 Zn1 114.8(3) . 3_777 ?
Zn1 O1W H6B 120.0 . . ?
Zn1 O1W H6C 120.0 . . ?
H6B O1W H6C 120.0 . . ?

_refine_diff_density_max         1.287
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.124

_shelxl_version_number           2014-3


# Details about the Squeezed Material
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 0.500 0.000 156 38 ' '
2 0.429 0.750 -0.007 247 64 ' '
3 0.572 0.250 0.003 247 64 ' '
4 0.000 0.000 0.500 156 38 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1855128'
loop_
_audit_author_name
_audit_author_address
'comp 1-4'
;South China Normal University, Guangzhou, China
China
;
_audit_update_record             
;
2018-07-11 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H19 Cd N3 O6'
_chemical_formula_sum            'C23 H19 Cd N3 O6'
_chemical_formula_weight         545.81

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'
Cd Cd -0.8075 1.2024 '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                   10.025(3)
_cell_length_b                   21.289(6)
_cell_length_c                   10.318(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.201(5)
_cell_angle_gamma                90
_cell_volume                     2134.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1697
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      21.29

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.070
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_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       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10481
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.913
_diffrn_reflns_theta_max         25.194
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3826
_reflns_number_gt                2583
_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    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0512P)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         3826
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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_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 0.56986(4) 0.55405(2) -0.34230(3) 0.04090(16) Uani 1 1 d . . . . .
C1 C 0.6053(6) 0.6048(2) -0.0932(5) 0.0393(13) Uani 1 1 d . . . . .
C2 C 0.6336(6) 0.5781(3) 0.4033(5) 0.0480(15) Uani 1 1 d . . . . .
C3 C 0.6580(6) 0.6163(2) 0.2853(5) 0.0408(13) Uani 1 1 d . . . . .
C4 C 0.6174(6) 0.5936(3) 0.1557(5) 0.0426(13) Uani 1 1 d . . . . .
H4A H 0.5745 0.5547 0.1393 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6408(5) 0.6291(2) 0.0497(5) 0.0390(13) Uani 1 1 d . . . . .
C6 C 0.7045(6) 0.6870(2) 0.0749(5) 0.0459(14) Uani 1 1 d . . . . .
H6A H 0.7186 0.7109 0.0040 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7476(6) 0.7098(2) 0.2044(5) 0.0452(14) Uani 1 1 d . . . . .
C8 C 0.7238(6) 0.6746(3) 0.3083(5) 0.0461(14) Uani 1 1 d . . . . .
H8A H 0.7520 0.6899 0.3952 0.055 Uiso 1 1 calc R U . . .
C9 C 0.9247(6) 0.7858(3) 0.1816(5) 0.0488(15) Uani 1 1 d . . . . .
C10 C 1.0018(6) 0.8429(3) 0.2400(5) 0.0481(14) Uani 1 1 d . . . . .
C11 C 1.0790(7) 0.8741(3) 0.1645(6) 0.0670(19) Uani 1 1 d . . . . .
H11A H 1.0732 0.8617 0.0768 0.080 Uiso 1 1 calc R U . . .
C12 C 1.1633(8) 0.9229(3) 0.2190(7) 0.076(2) Uani 1 1 d . . . . .
H12A H 1.2133 0.9439 0.1674 0.091 Uiso 1 1 calc R U . . .
C13 C 1.1747(7) 0.9410(3) 0.3475(7) 0.0683(19) Uani 1 1 d . . . . .
H13A H 1.2336 0.9738 0.3829 0.082 Uiso 1 1 calc R U . . .
C14 C 1.0994(6) 0.9111(3) 0.4282(5) 0.0492(15) Uani 1 1 d . . . . .
C15 C 1.0129(6) 0.8617(3) 0.3713(5) 0.0478(14) Uani 1 1 d . . . . .
H15A H 0.9617 0.8411 0.4222 0.057 Uiso 1 1 calc R U . . .
C16 C 1.1137(6) 0.9299(2) 0.5683(6) 0.0461(14) Uani 1 1 d . . . . .
C17 C 1.0179(7) 0.9169(3) 0.6411(6) 0.0700(19) Uani 1 1 d . . . . .
H17A H 0.9402 0.8935 0.6017 0.084 Uiso 1 1 calc R U . . .
C18 C 1.0349(8) 0.9379(3) 0.7706(7) 0.078(2) Uani 1 1 d . . . . .
H18A H 0.9705 0.9286 0.8191 0.094 Uiso 1 1 calc R U . . .
C19 C 1.1503(7) 0.9731(3) 0.8261(6) 0.0676(19) Uani 1 1 d . . . . .
H19A H 1.1609 0.9882 0.9126 0.081 Uiso 1 1 calc R U . . .
C20 C 1.2267(7) 0.9647(3) 0.6375(6) 0.0588(17) Uani 1 1 d . . . . .
H20A H 1.2944 0.9737 0.5927 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4011(8) 0.6764(4) -0.4228(8) 0.091(2) Uani 1 1 d . . . . .
H21A H 0.4673 0.6890 -0.3473 0.109 Uiso 1 1 calc R U . . .
C22 C 0.3337(10) 0.7868(4) -0.4487(13) 0.164(5) Uani 1 1 d . . . . .
H22A H 0.2721 0.8121 -0.5140 0.246 Uiso 1 1 calc R U . . .
H22B H 0.3079 0.7891 -0.3652 0.246 Uiso 1 1 calc R U . . .
H22C H 0.4260 0.8020 -0.4369 0.246 Uiso 1 1 calc R U . . .
C23 C 0.2202(13) 0.7088(5) -0.6066(10) 0.165(5) Uani 1 1 d . . . . .
H23A H 0.1781 0.7473 -0.6446 0.248 Uiso 1 1 calc R U . . .
H23B H 0.2572 0.6871 -0.6714 0.248 Uiso 1 1 calc R U . . .
H23C H 0.1526 0.6829 -0.5811 0.248 Uiso 1 1 calc R U . . .
N1 N 0.8162(5) 0.7686(2) 0.2323(4) 0.0520(13) Uani 1 1 d . . . . .
H1A H 0.7881 0.7946 0.2836 0.062 Uiso 1 1 calc R U . . .
N2 N 1.2463(5) 0.9866(2) 0.7631(5) 0.0510(12) Uani 1 1 d . . . . .
N3 N 0.3261(7) 0.7223(3) -0.4940(8) 0.102(2) Uani 1 1 d . . . . .
O1 O 0.5312(4) 0.55699(18) -0.1198(3) 0.0513(10) Uani 1 1 d . . . . .
O2 O 0.6532(4) 0.63258(18) -0.1766(3) 0.0565(11) Uani 1 1 d . . . . .
O3 O 0.5831(5) 0.52715(19) 0.3902(4) 0.0622(12) Uani 1 1 d . . . . .
O4 O 0.6759(5) 0.6045(2) 0.5167(4) 0.0676(13) Uani 1 1 d . . . . .
O5 O 0.9598(4) 0.75484(19) 0.0937(4) 0.0682(13) Uani 1 1 d . . . . .
O6 O 0.3937(5) 0.6212(2) -0.4441(4) 0.0730(13) 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
Cd1 O4 2.272(4) 1_554 ?
Cd1 O3 2.283(4) 3_665 ?
Cd1 O6 2.314(4) . ?
Cd1 N2 2.322(5) 2_745 ?
Cd1 O2 2.391(3) . ?
Cd1 O1 2.421(4) . ?
Cd1 C1 2.729(5) . ?
C1 O2 1.235(6) . ?
C1 O1 1.249(6) . ?
C1 C5 1.521(7) . ?
C2 O3 1.190(7) . ?
C2 O4 1.274(6) . ?
C2 C3 1.532(7) . ?
C3 C4 1.386(6) . ?
C3 C8 1.399(7) . ?
C4 C5 1.396(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.381(7) . ?
C6 C7 1.388(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.375(7) . ?
C7 N1 1.425(6) . ?
C8 H8A 0.9300 . ?
C9 O5 1.240(6) . ?
C9 N1 1.367(7) . ?
C9 C10 1.486(7) . ?
C10 C15 1.391(7) . ?
C10 C11 1.394(8) . ?
C11 C12 1.371(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.358(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.406(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.396(7) . ?
C14 C16 1.473(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.385(8) . ?
C16 C20 1.395(8) . ?
C17 C18 1.380(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.379(9) . ?
C18 H18A 0.9300 . ?
C19 N2 1.318(8) . ?
C19 H19A 0.9300 . ?
C20 N2 1.345(7) . ?
C20 H20A 0.9300 . ?
C21 O6 1.194(8) . ?
C21 N3 1.338(9) . ?
C21 H21A 0.9300 . ?
C22 N3 1.447(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N3 1.398(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
N1 H1A 0.8600 . ?
N2 Cd1 2.321(5) 2_755 ?
O3 Cd1 2.283(4) 3_665 ?
O4 Cd1 2.272(4) 1_556 ?

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
O4 Cd1 O3 127.91(15) 1_554 3_665 ?
O4 Cd1 O6 80.91(17) 1_554 . ?
O3 Cd1 O6 88.39(17) 3_665 . ?
O4 Cd1 N2 93.57(17) 1_554 2_745 ?
O3 Cd1 N2 92.34(17) 3_665 2_745 ?
O6 Cd1 N2 173.49(17) . 2_745 ?
O4 Cd1 O2 89.49(14) 1_554 . ?
O3 Cd1 O2 141.50(14) 3_665 . ?
O6 Cd1 O2 89.24(16) . . ?
N2 Cd1 O2 94.19(16) 2_745 . ?
O4 Cd1 O1 143.52(14) 1_554 . ?
O3 Cd1 O1 88.26(14) 3_665 . ?
O6 Cd1 O1 97.63(15) . . ?
N2 Cd1 O1 88.86(15) 2_745 . ?
O2 Cd1 O1 54.05(13) . . ?
O4 Cd1 C1 116.29(16) 1_554 . ?
O3 Cd1 C1 115.38(16) 3_665 . ?
O6 Cd1 C1 95.27(16) . . ?
N2 Cd1 C1 90.27(16) 2_745 . ?
O2 Cd1 C1 26.88(13) . . ?
O1 Cd1 C1 27.24(13) . . ?
O2 C1 O1 123.3(5) . . ?
O2 C1 C5 118.2(5) . . ?
O1 C1 C5 118.4(5) . . ?
O2 C1 Cd1 61.1(3) . . ?
O1 C1 Cd1 62.5(3) . . ?
C5 C1 Cd1 173.4(4) . . ?
O3 C2 O4 122.9(5) . . ?
O3 C2 C3 122.7(5) . . ?
O4 C2 C3 114.4(5) . . ?
C4 C3 C8 119.2(5) . . ?
C4 C3 C2 121.0(5) . . ?
C8 C3 C2 119.8(4) . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 C1 118.3(4) . . ?
C4 C5 C1 122.0(5) . . ?
C5 C6 C7 120.8(5) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C8 C7 C6 119.2(5) . . ?
C8 C7 N1 119.2(5) . . ?
C6 C7 N1 121.5(5) . . ?
C7 C8 C3 121.0(5) . . ?
C7 C8 H8A 119.5 . . ?
C3 C8 H8A 119.5 . . ?
O5 C9 N1 122.2(5) . . ?
O5 C9 C10 121.2(5) . . ?
N1 C9 C10 116.6(5) . . ?
C15 C10 C11 119.0(5) . . ?
C15 C10 C9 122.7(5) . . ?
C11 C10 C9 117.9(5) . . ?
C12 C11 C10 120.2(6) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C13 C12 C11 120.7(6) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 121.5(6) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C15 C14 C13 117.4(5) . . ?
C15 C14 C16 121.2(5) . . ?
C13 C14 C16 121.4(5) . . ?
C10 C15 C14 121.3(5) . . ?
C10 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C17 C16 C20 114.4(5) . . ?
C17 C16 C14 124.4(5) . . ?
C20 C16 C14 121.2(6) . . ?
C18 C17 C16 121.6(6) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C17 C18 C19 118.0(7) . . ?
C17 C18 H18A 121.0 . . ?
C19 C18 H18A 121.0 . . ?
N2 C19 C18 123.6(6) . . ?
N2 C19 H19A 118.2 . . ?
C18 C19 H19A 118.2 . . ?
N2 C20 C16 125.8(6) . . ?
N2 C20 H20A 117.1 . . ?
C16 C20 H20A 117.1 . . ?
O6 C21 N3 128.0(8) . . ?
O6 C21 H21A 116.0 . . ?
N3 C21 H21A 116.0 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 N1 C7 123.2(5) . . ?
C9 N1 H1A 118.4 . . ?
C7 N1 H1A 118.4 . . ?
C19 N2 C20 116.6(5) . . ?
C19 N2 Cd1 125.0(4) . 2_755 ?
C20 N2 Cd1 118.0(4) . 2_755 ?
C21 N3 C23 121.2(8) . . ?
C21 N3 C22 122.6(8) . . ?
C23 N3 C22 115.6(8) . . ?
C1 O1 Cd1 90.3(3) . . ?
C1 O2 Cd1 92.0(3) . . ?
C2 O3 Cd1 163.5(4) . 3_665 ?
C2 O4 Cd1 106.0(4) . 1_556 ?
C21 O6 Cd1 121.2(5) . . ?

_refine_diff_density_max         0.691
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.100

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1855130'
loop_
_audit_author_name
_audit_author_address
'comp 1-4'
;South China Normal University, Guangzhou, China
China
;
_audit_update_record             
;
2018-07-11 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H86 Cd4 N8 O39'
_chemical_formula_weight         2233.16

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'
Cd Cd -0.8075 1.2024 '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                   31.546(4)
_cell_length_b                   34.778(5)
_cell_length_c                   17.965(2)
_cell_angle_alpha                90
_cell_angle_beta                 119.169(2)
_cell_angle_gamma                90
_cell_volume                     17210(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1750
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      20.35

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             9008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.075
_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_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       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36240
_diffrn_reflns_av_unetI/netI     0.1323
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         0.943
_diffrn_reflns_theta_max         23.016
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.768
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.768
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.768
_reflns_number_total             11962
_reflns_number_gt                5485
_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    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0754P)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     SHELXL
_refine_ls_extinction_coef       0.000224(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11962
_refine_ls_number_parameters     1121
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2039
_refine_ls_wR_factor_gt          0.1599
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.012
_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
Cd4 Cd 0.70680(4) 0.45416(3) 0.77264(5) 0.0451(3) Uani 1 1 d . . . . .
Cd3 Cd 0.79851(4) 0.45341(3) 1.35282(5) 0.0465(3) Uani 1 1 d . . . . .
Cd1 Cd 0.57784(4) 0.54620(3) 0.52384(6) 0.0492(3) Uani 1 1 d . . . . .
Cd2 Cd 0.56682(4) 1.04529(3) 0.14793(6) 0.0516(3) Uani 1 1 d . . . . .
C1 C 0.5748(5) 0.4772(4) 0.4384(8) 0.048(4) Uani 1 1 d . . . . .
C2 C 0.5703(5) 0.4365(4) 0.1666(8) 0.045(3) Uani 1 1 d . . . . .
C3 C 0.5669(5) 0.4266(3) 0.2449(7) 0.040(3) Uani 1 1 d . . . . .
C4 C 0.5626(4) 0.3896(3) 0.2630(7) 0.042(3) Uani 1 1 d . . . . .
H4A H 0.5601 0.3703 0.2253 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5618(4) 0.3800(4) 0.3385(8) 0.044(3) Uani 1 1 d . . . . .
C6 C 0.5660(4) 0.4080(3) 0.3945(8) 0.041(3) Uani 1 1 d . . . . .
H6A H 0.5656 0.4017 0.4445 0.050 Uiso 1 1 calc R U . . .
C7 C 0.5707(4) 0.4461(3) 0.3764(7) 0.041(3) Uani 1 1 d . . . . .
C8 C 0.5714(4) 0.4554(4) 0.2996(7) 0.043(3) Uani 1 1 d . . . . .
H8A H 0.5750 0.4808 0.2872 0.052 Uiso 1 1 calc R U . . .
C9 C 0.5606(5) 0.3082(4) 0.3250(8) 0.050(4) Uani 1 1 d . . . . .
C10 C 0.5606(5) 0.2710(3) 0.3660(8) 0.047(3) Uani 1 1 d . . . . .
C11 C 0.5647(7) 0.2675(4) 0.4458(10) 0.098(7) Uani 1 1 d . . . . .
H11A H 0.5643 0.2893 0.4755 0.118 Uiso 1 1 calc R U . . .
C12 C 0.5693(8) 0.2320(5) 0.4807(12) 0.123(8) Uani 1 1 d . . . . .
H12A H 0.5751 0.2300 0.5365 0.148 Uiso 1 1 calc R U . . .
C13 C 0.5656(7) 0.1994(4) 0.4363(9) 0.089(6) Uani 1 1 d . . . . .
H13A H 0.5652 0.1757 0.4598 0.106 Uiso 1 1 calc R U . . .
C14 C 0.5626(5) 0.2008(3) 0.3574(8) 0.047(3) Uani 1 1 d . . . . .
C15 C 0.5594(4) 0.2371(4) 0.3240(8) 0.048(3) Uani 1 1 d . . . . .
H15A H 0.5563 0.2391 0.2700 0.057 Uiso 1 1 calc R U . . .
C16 C 0.5622(4) 0.1657(3) 0.3105(8) 0.040(3) Uani 1 1 d . . . . .
C17 C 0.5654(5) 0.1675(4) 0.2341(8) 0.052(4) Uani 1 1 d . . . . .
H17A H 0.5669 0.1913 0.2121 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5661(5) 0.1352(3) 0.1933(8) 0.050(4) Uani 1 1 d . . . . .
H18A H 0.5675 0.1379 0.1430 0.060 Uiso 1 1 calc R U . . .
C19 C 0.5615(5) 0.0977(4) 0.2927(8) 0.055(4) Uani 1 1 d . . . . .
H19A H 0.5599 0.0736 0.3132 0.066 Uiso 1 1 calc R U . . .
C20 C 0.5604(5) 0.1293(3) 0.3366(8) 0.056(4) Uani 1 1 d . . . . .
H20A H 0.5582 0.1259 0.3860 0.067 Uiso 1 1 calc R U . . .
C21 C 0.5659(5) 0.9363(4) 0.4987(8) 0.048(4) Uani 1 1 d . . . . .
C22 C 0.5662(5) 0.9786(4) 0.2313(9) 0.049(4) Uani 1 1 d . . . . .
C23 C 0.5637(5) 0.9264(4) 0.4141(7) 0.046(3) Uani 1 1 d . . . . .
C24 C 0.5657(4) 0.9550(3) 0.3636(7) 0.040(3) Uani 1 1 d . . . . .
H24A H 0.5687 0.9805 0.3813 0.048 Uiso 1 1 calc R U . . .
C25 C 0.5635(5) 0.9466(3) 0.2864(8) 0.044(3) Uani 1 1 d . . . . .
C26 C 0.5627(4) 0.9088(4) 0.2635(7) 0.039(3) Uani 1 1 d . . . . .
H26A H 0.5629 0.9030 0.2131 0.047 Uiso 1 1 calc R U . . .
C27 C 0.5618(4) 0.8792(3) 0.3146(7) 0.039(3) Uani 1 1 d . . . . .
C28 C 0.5619(4) 0.8884(3) 0.3905(8) 0.044(3) Uani 1 1 d . . . . .
H28A H 0.5607 0.8689 0.4250 0.053 Uiso 1 1 calc R U . . .
C29 C 0.5582(4) 0.8072(4) 0.3240(8) 0.046(3) Uani 1 1 d . . . . .
C30 C 0.5609(4) 0.7711(3) 0.2839(9) 0.042(3) Uani 1 1 d . . . . .
C31 C 0.5597(6) 0.7678(4) 0.2070(9) 0.066(4) Uani 1 1 d . . . . .
H31A H 0.5577 0.7897 0.1756 0.079 Uiso 1 1 calc R U . . .
C32 C 0.5616(7) 0.7320(4) 0.1768(10) 0.090(6) Uani 1 1 d . . . . .
H32A H 0.5614 0.7297 0.1250 0.108 Uiso 1 1 calc R U . . .
C33 C 0.5638(6) 0.6989(4) 0.2228(10) 0.075(5) Uani 1 1 d . . . . .
H33A H 0.5646 0.6748 0.2009 0.090 Uiso 1 1 calc R U . . .
C34 C 0.5646(4) 0.7014(3) 0.2999(8) 0.046(3) Uani 1 1 d . . . . .
C35 C 0.5619(4) 0.7384(4) 0.3278(8) 0.048(3) Uani 1 1 d . . . . .
H35A H 0.5606 0.7410 0.3782 0.057 Uiso 1 1 calc R U . . .
C36 C 0.5674(4) 0.6666(3) 0.3494(8) 0.040(3) Uani 1 1 d . . . . .
C37 C 0.5632(5) 0.6296(4) 0.3174(8) 0.059(4) Uani 1 1 d . . . . .
H37A H 0.5586 0.6259 0.2627 0.071 Uiso 1 1 calc R U . . .
C38 C 0.5658(5) 0.5980(4) 0.3675(9) 0.063(4) Uani 1 1 d . . . . .
H38A H 0.5599 0.5738 0.3425 0.076 Uiso 1 1 calc R U . . .
C39 C 0.5803(5) 0.6349(4) 0.4782(9) 0.063(4) Uani 1 1 d . . . . .
H39A H 0.5865 0.6372 0.5342 0.075 Uiso 1 1 calc R U . . .
C40 C 0.5759(5) 0.6689(4) 0.4325(8) 0.064(4) Uani 1 1 d . . . . .
H40A H 0.5788 0.6928 0.4579 0.077 Uiso 1 1 calc R U . . .
C41 C 0.7061(5) 0.4376(4) 0.6257(8) 0.041(3) Uani 1 1 d . . . . .
C42 C 0.7022(5) 0.4759(4) 0.3508(8) 0.045(3) Uani 1 1 d . . . . .
C43 C 0.7013(4) 0.4280(4) 0.5390(7) 0.040(3) Uani 1 1 d . . . . .
C44 C 0.7018(4) 0.4559(3) 0.4861(7) 0.037(3) Uani 1 1 d . . . . .
H44A H 0.7048 0.4817 0.5017 0.044 Uiso 1 1 calc R U . . .
C45 C 0.6976(4) 0.4450(3) 0.4078(7) 0.033(3) Uani 1 1 d . . . . .
C46 C 0.6916(4) 0.4078(3) 0.3831(6) 0.031(3) Uani 1 1 d . . . . .
H46A H 0.6896 0.4011 0.3313 0.037 Uiso 1 1 calc R U . . .
C47 C 0.6885(4) 0.3790(3) 0.4358(7) 0.038(3) Uani 1 1 d . . . . .
C48 C 0.6933(5) 0.3897(3) 0.5134(7) 0.047(4) Uani 1 1 d . . . . .
H48A H 0.6913 0.3713 0.5489 0.057 Uiso 1 1 calc R U . . .
C49 C 0.6852(5) 0.3087(4) 0.4518(9) 0.049(4) Uani 1 1 d . . . . .
C50 C 0.6853(5) 0.2706(4) 0.4096(8) 0.046(3) Uani 1 1 d . . . . .
C51 C 0.6866(6) 0.2671(4) 0.3328(8) 0.077(5) Uani 1 1 d . . . . .
H51A H 0.6857 0.2891 0.3025 0.092 Uiso 1 1 calc R U . . .
C52 C 0.6893(7) 0.2319(4) 0.3022(10) 0.098(6) Uani 1 1 d . . . . .
H52A H 0.6909 0.2299 0.2521 0.117 Uiso 1 1 calc R U . . .
C53 C 0.6895(6) 0.1987(4) 0.3466(8) 0.069(5) Uani 1 1 d . . . . .
H53A H 0.6898 0.1747 0.3240 0.083 Uiso 1 1 calc R U . . .
C54 C 0.6894(5) 0.2010(3) 0.4229(8) 0.050(4) Uani 1 1 d . . . . .
C55 C 0.6855(4) 0.2371(3) 0.4512(7) 0.041(3) Uani 1 1 d . . . . .
H55A H 0.6829 0.2389 0.5004 0.049 Uiso 1 1 calc R U . . .
C56 C 0.6897(5) 0.1664(3) 0.4719(8) 0.044(3) Uani 1 1 d . . . . .
C57 C 0.6987(5) 0.1681(3) 0.5567(8) 0.053(4) Uani 1 1 d . . . . .
H57A H 0.7033 0.1919 0.5833 0.063 Uiso 1 1 calc R U . . .
C58 C 0.7008(5) 0.1353(4) 0.6005(8) 0.056(4) Uani 1 1 d . . . . .
H58A H 0.7060 0.1378 0.6559 0.067 Uiso 1 1 calc R U . . .
C59 C 0.6878(5) 0.0985(4) 0.4887(8) 0.051(4) Uani 1 1 d . . . . .
H59A H 0.6842 0.0742 0.4646 0.061 Uiso 1 1 calc R U . . .
C60 C 0.6845(5) 0.1301(4) 0.4390(8) 0.053(4) Uani 1 1 d . . . . .
H60A H 0.6788 0.1266 0.3835 0.064 Uiso 1 1 calc R U . . .
C61 C 0.8030(5) 0.4761(4) 0.9402(9) 0.049(4) Uani 1 1 d . . . . .
C62 C 0.8024(5) 0.4375(4) 1.2098(8) 0.043(3) Uani 1 1 d . . . . .
C63 C 0.8071(4) 0.4446(4) 1.0022(7) 0.043(3) Uani 1 1 d . . . . .
C64 C 0.8117(4) 0.4068(3) 0.9872(7) 0.040(3) Uani 1 1 d . . . . .
H64A H 0.8132 0.4001 0.9384 0.048 Uiso 1 1 calc R U . . .
C65 C 0.8142(4) 0.3778(3) 1.0432(7) 0.035(3) Uani 1 1 d . . . . .
C66 C 0.8123(4) 0.3881(3) 1.1160(7) 0.040(3) Uani 1 1 d . . . . .
H66A H 0.8154 0.3693 1.1551 0.048 Uiso 1 1 calc R U . . .
C67 C 0.8056(4) 0.4274(4) 1.1316(7) 0.044(3) Uani 1 1 d . . . . .
C68 C 0.8039(4) 0.4557(4) 1.0767(7) 0.042(3) Uani 1 1 d . . . . .
H68A H 0.8007 0.4814 1.0873 0.050 Uiso 1 1 calc R U . . .
C69 C 0.8188(5) 0.3074(4) 1.0636(9) 0.049(4) Uani 1 1 d . . . . .
C70 C 0.8146(4) 0.2701(3) 1.0180(8) 0.039(3) Uani 1 1 d . . . . .
C71 C 0.8070(5) 0.2667(4) 0.9380(9) 0.062(4) Uani 1 1 d . . . . .
H71A H 0.8065 0.2886 0.9079 0.075 Uiso 1 1 calc R U . . .
C72 C 0.7999(6) 0.2314(4) 0.9000(10) 0.079(5) Uani 1 1 d . . . . .
H72A H 0.7951 0.2297 0.8447 0.095 Uiso 1 1 calc R U . . .
C73 C 0.7997(5) 0.1980(4) 0.9429(8) 0.063(4) Uani 1 1 d . . . . .
H73A H 0.7938 0.1743 0.9159 0.076 Uiso 1 1 calc R U . . .
C74 C 0.8086(4) 0.2006(3) 1.0276(9) 0.048(3) Uani 1 1 d . . . . .
C75 C 0.8141(4) 0.2372(4) 1.0618(8) 0.045(3) Uani 1 1 d . . . . .
H75A H 0.8176 0.2398 1.1160 0.054 Uiso 1 1 calc R U . . .
C76 C 0.8071(5) 0.1655(3) 1.0746(8) 0.046(3) Uani 1 1 d . . . . .
C77 C 0.8011(5) 0.1681(4) 1.1455(9) 0.060(4) Uani 1 1 d . . . . .
H77A H 0.7986 0.1921 1.1658 0.072 Uiso 1 1 calc R U . . .
C78 C 0.7990(5) 0.1358(4) 1.1856(8) 0.055(4) Uani 1 1 d . . . . .
H78A H 0.7949 0.1385 1.2332 0.066 Uiso 1 1 calc R U . . .
C79 C 0.8079(5) 0.0972(4) 1.0923(8) 0.050(4) Uani 1 1 d . . . . .
H79A H 0.8106 0.0729 1.0736 0.060 Uiso 1 1 calc R U . . .
C80 C 0.8098(4) 0.1292(4) 1.0465(8) 0.049(4) Uani 1 1 d . . . . .
H80A H 0.8129 0.1260 0.9979 0.059 Uiso 1 1 calc R U . . .
N1 N 0.5594(4) 0.3411(3) 0.3616(6) 0.051(3) Uani 1 1 d . . . . .
H1A H 0.5567 0.3385 0.4067 0.061 Uiso 1 1 calc R U . . .
N2 N 0.5651(4) 0.0999(3) 0.2204(6) 0.047(3) Uani 1 1 d . . . . .
N3 N 0.5629(4) 0.8410(3) 0.2902(6) 0.047(3) Uani 1 1 d . . . . .
H3A H 0.5674 0.8385 0.2469 0.056 Uiso 1 1 calc R U . . .
N4 N 0.5761(4) 0.6004(3) 0.4477(7) 0.051(3) Uani 1 1 d . . . . .
N5 N 0.6815(4) 0.3412(3) 0.4053(6) 0.047(3) Uani 1 1 d . . . . .
H5A H 0.6742 0.3380 0.3530 0.056 Uiso 1 1 calc R U . . .
N6 N 0.6958(4) 0.1005(3) 0.5688(6) 0.040(3) Uani 1 1 d . . . . .
N7 N 0.8194(4) 0.3399(3) 1.0233(6) 0.047(3) Uani 1 1 d . . . . .
H7A H 0.8235 0.3369 0.9797 0.056 Uiso 1 1 calc R U . . .
N8 N 0.8025(4) 0.0998(3) 1.1609(6) 0.043(3) Uani 1 1 d . . . . .
O1W O 0.6612(4) 0.5421(3) 0.6038(7) 0.085(3) Uani 1 1 d . . . . .
O1 O 0.5748(3) 0.4695(3) 0.5062(5) 0.060(3) Uani 1 1 d . . . . .
O2 O 0.5768(4) 0.5114(3) 0.4187(6) 0.078(3) Uani 1 1 d . . . . .
O2W O 0.4926(4) 0.5425(4) 0.4446(6) 0.107(4) Uani 1 1 d . . . . .
O3 O 0.5738(5) 0.4103(3) 0.1233(6) 0.094(4) Uani 1 1 d . . . . .
O3W O 0.6539(3) 1.0417(2) 0.2158(5) 0.063(3) Uani 1 1 d . . . . .
O4 O 0.5685(3) 0.4710(3) 0.1455(5) 0.057(3) Uani 1 1 d . . . . .
O4W O 0.4821(4) 1.0402(3) 0.0718(7) 0.092(3) Uani 1 1 d . . . . .
O5W O 0.6223(3) 0.4580(3) 0.6802(5) 0.073(3) Uani 1 1 d . . . . .
O5 O 0.5619(4) 0.3077(2) 0.2572(6) 0.069(3) Uani 1 1 d . . . . .
O6W O 0.8819(3) 0.4575(3) 1.4153(6) 0.081(3) Uani 1 1 d . . . . .
O6 O 0.5687(4) 0.9098(3) 0.5459(6) 0.079(3) Uani 1 1 d . . . . .
O7 O 0.5660(3) 0.9710(3) 0.5189(5) 0.053(2) Uani 1 1 d . . . . .
O8 O 0.5634(3) 0.9709(3) 0.1605(6) 0.065(3) Uani 1 1 d . . . . .
O9S O 0.5685(5) 0.7847(4) 0.5500(7) 0.133(5) Uani 1 1 d . . . . .
O9 O 0.5702(4) 1.0117(3) 0.2575(6) 0.073(3) Uani 1 1 d . . . . .
O10 O 0.5523(4) 0.8082(2) 0.3870(6) 0.079(3) Uani 1 1 d . . . . .
O11 O 0.7054(3) 0.4724(2) 0.6455(5) 0.050(2) Uani 1 1 d . . . . .
O12 O 0.7103(4) 0.4114(3) 0.6750(6) 0.075(3) Uani 1 1 d . . . . .
O13 O 0.6913(3) 0.5100(3) 0.3604(5) 0.057(3) Uani 1 1 d . . . . .
O14 O 0.7156(3) 0.4653(2) 0.2985(5) 0.052(2) Uani 1 1 d . . . . .
O15 O 0.6874(4) 0.3092(3) 0.5201(6) 0.079(3) Uani 1 1 d . . . . .
O16 O 0.8120(3) 0.5093(3) 0.9661(5) 0.057(3) Uani 1 1 d . . . . .
O17 O 0.7900(3) 0.4651(2) 0.8626(5) 0.043(2) Uani 1 1 d . . . . .
O18 O 0.8009(3) 0.4713(3) 1.2286(5) 0.059(3) Uani 1 1 d . . . . .
O19 O 0.8010(4) 0.4105(2) 1.2547(5) 0.068(3) Uani 1 1 d . . . . .
O20 O 0.8183(4) 0.3081(2) 1.1313(6) 0.063(3) Uani 1 1 d . . . . .
O7W O 0.8575(3) 0.3447(3) 0.8958(6) 0.074(3) Uiso 1 1 d . . . . .
O8W O 0.6481(3) 0.3460(3) 0.2105(6) 0.078(3) Uiso 1 1 d . . . . .
O9W O 0.6941(4) 0.1160(3) 0.2552(6) 0.093(3) Uiso 1 1 d . . . . .
O10W O 0.8233(4) 0.2897(3) 1.2893(7) 0.095(3) Uiso 1 1 d . . . . .
O11W O 0.6113(4) 0.8521(3) 0.1620(6) 0.092(3) Uiso 1 1 d . . . . .
O12W O 0.5682(4) 0.2910(3) 0.1105(7) 0.097(3) Uiso 1 1 d . . . . .
O13W O 0.5076(4) 0.3488(4) 0.4711(7) 0.120(4) Uiso 1 1 d . . . . .
O14W O 0.7973(5) 0.1134(4) 0.8447(8) 0.125(4) Uiso 1 1 d . . . . .
O15W O 0.6793(5) 0.2883(4) 0.6630(8) 0.138(5) Uiso 1 1 d . . . . .
O16W O 0.5348(7) 0.1146(6) 0.5204(11) 0.210(8) Uiso 1 1 d . . . . .
O17W O 0.6163(7) 0.3499(6) 0.6038(12) 0.226(8) Uiso 1 1 d D . . . .
O18W O 0.5528(11) 0.3928(9) 0.625(2) 0.396(17) Uiso 1 1 d 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
Cd4 O13 2.243(8) 6_566 ?
Cd4 N8 2.318(9) 7_657 ?
Cd4 O12 2.344(8) . ?
Cd4 O17 2.348(8) . ?
Cd4 O11 2.350(7) . ?
Cd4 O5W 2.358(9) . ?
Cd4 C41 2.691(11) . ?
Cd3 O16 2.270(8) 6_566 ?
Cd3 N6 2.298(9) 7_657 ?
Cd3 O6W 2.306(10) . ?
Cd3 O19 2.340(8) . ?
Cd3 O14 2.341(9) 1_556 ?
Cd3 O18 2.353(8) . ?
Cd3 C62 2.689(11) . ?
Cd1 O2 2.229(8) . ?
Cd1 O1W 2.304(10) . ?
Cd1 N4 2.314(10) . ?
Cd1 O2W 2.353(11) . ?
Cd1 O3 2.390(9) 6_566 ?
Cd1 O4 2.419(7) 6_566 ?
Cd1 C2 2.756(12) 6_566 ?
Cd2 O9 2.246(8) . ?
Cd2 N2 2.318(9) 1_565 ?
Cd2 O4W 2.341(11) . ?
Cd2 O7 2.374(7) 6_575 ?
Cd2 O3W 2.406(9) . ?
Cd2 O6 2.431(8) 6_575 ?
Cd2 O8 2.603(9) . ?
Cd2 C21 2.742(12) 6_575 ?
C1 O1 1.246(13) . ?
C1 O2 1.252(15) . ?
C1 C7 1.510(16) . ?
C2 O3 1.237(14) . ?
C2 O4 1.251(14) . ?
C2 C3 1.501(15) . ?
C2 Cd1 2.756(12) 6_565 ?
C3 C4 1.353(15) . ?
C3 C8 1.360(15) . ?
C4 C5 1.407(15) . ?
C4 H4A 0.9300 . ?
C5 C6 1.362(15) . ?
C5 N1 1.428(14) . ?
C6 C7 1.391(15) . ?
C6 H6A 0.9300 . ?
C7 C8 1.428(15) . ?
C8 H8A 0.9300 . ?
C9 O5 1.239(13) . ?
C9 N1 1.329(14) . ?
C9 C10 1.490(16) . ?
C10 C11 1.381(16) . ?
C10 C15 1.389(15) . ?
C11 C12 1.36(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.359(19) . ?
C12 H12A 0.9300 . ?
C13 C14 1.374(16) . ?
C13 H13A 0.9300 . ?
C14 C15 1.383(16) . ?
C14 C16 1.478(15) . ?
C15 H15A 0.9300 . ?
C16 C20 1.360(15) . ?
C16 C17 1.425(15) . ?
C17 C18 1.347(15) . ?
C17 H17A 0.9300 . ?
C18 N2 1.328(14) . ?
C18 H18A 0.9300 . ?
C19 N2 1.359(13) . ?
C19 C20 1.364(16) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 O6 1.228(13) . ?
C21 O7 1.259(14) . ?
C21 C23 1.527(16) . ?
C21 Cd2 2.743(12) 6_576 ?
C22 O9 1.228(15) . ?
C22 O8 1.259(14) . ?
C22 C25 1.521(16) . ?
C23 C24 1.369(15) . ?
C23 C28 1.382(16) . ?
C24 C25 1.385(15) . ?
C24 H24A 0.9300 . ?
C25 C26 1.372(15) . ?
C26 C27 1.391(15) . ?
C26 H26A 0.9300 . ?
C27 C28 1.399(15) . ?
C27 N3 1.406(14) . ?
C28 H28A 0.9300 . ?
C29 O10 1.234(13) . ?
C29 N3 1.363(14) . ?
C29 C30 1.470(16) . ?
C30 C31 1.368(16) . ?
C30 C35 1.378(16) . ?
C31 C32 1.372(17) . ?
C31 H31A 0.9300 . ?
C32 C33 1.401(17) . ?
C32 H32A 0.9300 . ?
C33 C34 1.375(16) . ?
C33 H33A 0.9300 . ?
C34 C35 1.397(16) . ?
C34 C36 1.481(15) . ?
C35 H35A 0.9300 . ?
C36 C40 1.385(15) . ?
C36 C37 1.386(16) . ?
C37 C38 1.397(16) . ?
C37 H37A 0.9300 . ?
C38 N4 1.317(14) . ?
C38 H38A 0.9300 . ?
C39 N4 1.297(15) . ?
C39 C40 1.411(17) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 O12 1.233(13) . ?
C41 O11 1.265(13) . ?
C41 C43 1.527(15) . ?
C42 O14 1.258(13) . ?
C42 O13 1.270(14) . ?
C42 C45 1.541(15) . ?
C43 C44 1.364(14) . ?
C43 C48 1.389(15) . ?
C44 C45 1.399(14) . ?
C44 H44A 0.9300 . ?
C45 C46 1.350(14) . ?
C46 C47 1.415(14) . ?
C46 H46A 0.9300 . ?
C47 C48 1.379(14) . ?
C47 N5 1.399(13) . ?
C48 H48A 0.9300 . ?
C49 O15 1.195(13) . ?
C49 N5 1.374(14) . ?
C49 C50 1.528(17) . ?
C50 C55 1.384(15) . ?
C50 C51 1.406(16) . ?
C51 C52 1.361(18) . ?
C51 H51A 0.9300 . ?
C52 C53 1.400(17) . ?
C52 H52A 0.9300 . ?
C53 C54 1.375(15) . ?
C53 H53A 0.9300 . ?
C54 C55 1.383(15) . ?
C54 C56 1.488(16) . ?
C55 H55A 0.9300 . ?
C56 C60 1.369(16) . ?
C56 C57 1.409(15) . ?
C57 C58 1.371(15) . ?
C57 H57A 0.9300 . ?
C58 N6 1.315(14) . ?
C58 H58A 0.9300 . ?
C59 N6 1.335(13) . ?
C59 C60 1.388(15) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 O16 1.226(14) . ?
C61 O17 1.304(14) . ?
C61 C63 1.523(16) . ?
C62 O18 1.229(14) . ?
C62 O19 1.252(14) . ?
C62 C67 1.499(15) . ?
C63 C64 1.366(15) . ?
C63 C68 1.443(15) . ?
C64 C65 1.399(15) . ?
C64 H64A 0.9300 . ?
C65 C66 1.385(14) . ?
C65 N7 1.396(13) . ?
C66 C67 1.431(16) . ?
C66 H66A 0.9300 . ?
C67 C68 1.378(16) . ?
C68 H68A 0.9300 . ?
C69 O20 1.224(13) . ?
C69 N7 1.349(14) . ?
C69 C70 1.503(17) . ?
C70 C71 1.342(15) . ?
C70 C75 1.395(15) . ?
C71 C72 1.369(17) . ?
C71 H71A 0.9300 . ?
C72 C73 1.397(17) . ?
C72 H72A 0.9300 . ?
C73 C74 1.408(16) . ?
C73 H73A 0.9300 . ?
C74 C75 1.387(16) . ?
C74 C76 1.496(16) . ?
C75 H75A 0.9300 . ?
C76 C77 1.377(16) . ?
C76 C80 1.380(16) . ?
C77 C78 1.355(16) . ?
C77 H77A 0.9300 . ?
C78 N8 1.349(14) . ?
C78 H78A 0.9300 . ?
C79 N8 1.328(13) . ?
C79 C80 1.402(16) . ?
C79 H79A 0.9300 . ?
C80 H80A 0.9300 . ?
N1 H1A 0.8600 . ?
N2 Cd2 2.318(9) 1_545 ?
N3 H3A 0.8600 . ?
N5 H5A 0.8600 . ?
N6 Cd3 2.298(9) 7_657 ?
N7 H7A 0.8600 . ?
N8 Cd4 2.318(9) 7_657 ?
O3 Cd1 2.390(9) 6_565 ?
O4 Cd1 2.419(7) 6_565 ?
O6 Cd2 2.431(8) 6_576 ?
O7 Cd2 2.374(7) 6_576 ?
O13 Cd4 2.243(8) 6_565 ?
O14 Cd3 2.341(9) 1_554 ?
O16 Cd3 2.270(8) 6_565 ?

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
O13 Cd4 N8 87.8(3) 6_566 7_657 ?
O13 Cd4 O12 170.0(4) 6_566 . ?
N8 Cd4 O12 86.3(3) 7_657 . ?
O13 Cd4 O17 88.9(3) 6_566 . ?
N8 Cd4 O17 99.0(3) 7_657 . ?
O12 Cd4 O17 100.0(3) . . ?
O13 Cd4 O11 128.8(3) 6_566 . ?
N8 Cd4 O11 140.5(3) 7_657 . ?
O12 Cd4 O11 55.2(3) . . ?
O17 Cd4 O11 96.3(3) . . ?
O13 Cd4 O5W 84.5(3) 6_566 . ?
N8 Cd4 O5W 91.5(3) 7_657 . ?
O12 Cd4 O5W 87.6(3) . . ?
O17 Cd4 O5W 167.4(3) . . ?
O11 Cd4 O5W 79.6(3) . . ?
O13 Cd4 C41 155.3(4) 6_566 . ?
N8 Cd4 C41 112.9(4) 7_657 . ?
O12 Cd4 C41 27.2(3) . . ?
O17 Cd4 C41 100.5(3) . . ?
O11 Cd4 C41 28.0(3) . . ?
O5W Cd4 C41 81.6(3) . . ?
O16 Cd3 N6 89.5(3) 6_566 7_657 ?
O16 Cd3 O6W 81.8(3) 6_566 . ?
N6 Cd3 O6W 91.3(3) 7_657 . ?
O16 Cd3 O19 168.1(4) 6_566 . ?
N6 Cd3 O19 85.5(3) 7_657 . ?
O6W Cd3 O19 87.5(3) . . ?
O16 Cd3 O14 87.5(3) 6_566 1_556 ?
N6 Cd3 O14 97.9(3) 7_657 1_556 ?
O6W Cd3 O14 165.8(3) . 1_556 ?
O19 Cd3 O14 103.9(3) . 1_556 ?
O16 Cd3 O18 128.4(3) 6_566 . ?
N6 Cd3 O18 140.2(3) 7_657 . ?
O6W Cd3 O18 83.7(3) . . ?
O19 Cd3 O18 54.9(3) . . ?
O14 Cd3 O18 95.9(3) 1_556 . ?
O16 Cd3 C62 153.9(4) 6_566 . ?
N6 Cd3 C62 113.1(4) 7_657 . ?
O6W Cd3 C62 84.6(4) . . ?
O19 Cd3 C62 27.7(3) . . ?
O14 Cd3 C62 101.5(3) 1_556 . ?
O18 Cd3 C62 27.2(3) . . ?
O2 Cd1 O1W 92.1(4) . . ?
O2 Cd1 N4 87.5(4) . . ?
O1W Cd1 N4 96.3(4) . . ?
O2 Cd1 O2W 85.2(4) . . ?
O1W Cd1 O2W 173.2(4) . . ?
N4 Cd1 O2W 89.8(4) . . ?
O2 Cd1 O3 172.8(4) . 6_566 ?
O1W Cd1 O3 91.9(4) . 6_566 ?
N4 Cd1 O3 86.1(3) . 6_566 ?
O2W Cd1 O3 91.5(4) . 6_566 ?
O2 Cd1 O4 132.3(3) . 6_566 ?
O1W Cd1 O4 91.5(3) . 6_566 ?
N4 Cd1 O4 139.2(3) . 6_566 ?
O2W Cd1 O4 85.8(3) . 6_566 ?
O3 Cd1 O4 53.6(3) 6_566 6_566 ?
O2 Cd1 C2 159.2(4) . 6_566 ?
O1W Cd1 C2 91.3(4) . 6_566 ?
N4 Cd1 C2 112.6(4) . 6_566 ?
O2W Cd1 C2 89.1(4) . 6_566 ?
O3 Cd1 C2 26.6(3) 6_566 6_566 ?
O4 Cd1 C2 27.0(3) 6_566 6_566 ?
O9 Cd2 N2 86.4(3) . 1_565 ?
O9 Cd2 O4W 91.5(4) . . ?
N2 Cd2 O4W 93.3(4) 1_565 . ?
O9 Cd2 O7 134.8(3) . 6_575 ?
N2 Cd2 O7 138.7(3) 1_565 6_575 ?
O4W Cd2 O7 86.9(3) . 6_575 ?
O9 Cd2 O3W 88.5(3) . . ?
N2 Cd2 O3W 95.3(3) 1_565 . ?
O4W Cd2 O3W 171.4(3) . . ?
O7 Cd2 O3W 87.1(3) 6_575 . ?
O9 Cd2 O6 170.6(3) . 6_575 ?
N2 Cd2 O6 85.0(3) 1_565 6_575 ?
O4W Cd2 O6 92.8(4) . 6_575 ?
O7 Cd2 O6 53.8(3) 6_575 6_575 ?
O3W Cd2 O6 88.5(3) . 6_575 ?
O9 Cd2 O8 52.7(3) . . ?
N2 Cd2 O8 138.7(3) 1_565 . ?
O4W Cd2 O8 83.8(3) . . ?
O7 Cd2 O8 82.3(3) 6_575 . ?
O3W Cd2 O8 89.4(3) . . ?
O6 Cd2 O8 136.2(3) 6_575 . ?
O9 Cd2 C21 162.0(4) . 6_575 ?
N2 Cd2 C21 111.5(4) 1_565 6_575 ?
O4W Cd2 C21 89.0(4) . 6_575 ?
O7 Cd2 C21 27.3(3) 6_575 6_575 ?
O3W Cd2 C21 88.4(3) . 6_575 ?
O6 Cd2 C21 26.6(3) 6_575 6_575 ?
O8 Cd2 C21 109.6(3) . 6_575 ?
O1 C1 O2 120.2(12) . . ?
O1 C1 C7 121.8(13) . . ?
O2 C1 C7 118.0(11) . . ?
O3 C2 O4 121.2(12) . . ?
O3 C2 C3 119.5(12) . . ?
O4 C2 C3 119.3(12) . . ?
O3 C2 Cd1 60.0(7) . 6_565 ?
O4 C2 Cd1 61.3(6) . 6_565 ?
C3 C2 Cd1 179.1(10) . 6_565 ?
C4 C3 C8 121.0(11) . . ?
C4 C3 C2 120.2(11) . . ?
C8 C3 C2 118.6(11) . . ?
C3 C4 C5 120.5(11) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C6 C5 C4 120.2(11) . . ?
C6 C5 N1 117.5(10) . . ?
C4 C5 N1 122.2(11) . . ?
C5 C6 C7 119.4(11) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C6 C7 C8 119.7(11) . . ?
C6 C7 C1 119.2(11) . . ?
C8 C7 C1 121.1(11) . . ?
C3 C8 C7 119.1(11) . . ?
C3 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
O5 C9 N1 121.5(11) . . ?
O5 C9 C10 118.8(12) . . ?
N1 C9 C10 119.8(11) . . ?
C11 C10 C15 117.1(11) . . ?
C11 C10 C9 124.5(12) . . ?
C15 C10 C9 118.3(11) . . ?
C12 C11 C10 119.4(13) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C13 C12 C11 121.9(15) . . ?
C13 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
C12 C13 C14 121.3(14) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C13 C14 C15 115.7(11) . . ?
C13 C14 C16 122.4(12) . . ?
C15 C14 C16 121.9(11) . . ?
C14 C15 C10 124.2(12) . . ?
C14 C15 H15A 117.9 . . ?
C10 C15 H15A 117.9 . . ?
C20 C16 C17 114.0(11) . . ?
C20 C16 C14 124.1(11) . . ?
C17 C16 C14 121.8(11) . . ?
C18 C17 C16 121.0(11) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
N2 C18 C17 124.2(11) . . ?
N2 C18 H18A 117.9 . . ?
C17 C18 H18A 117.9 . . ?
N2 C19 C20 123.2(12) . . ?
N2 C19 H19A 118.4 . . ?
C20 C19 H19A 118.4 . . ?
C16 C20 C19 122.2(12) . . ?
C16 C20 H20A 118.9 . . ?
C19 C20 H20A 118.9 . . ?
O6 C21 O7 122.1(12) . . ?
O6 C21 C23 118.1(12) . . ?
O7 C21 C23 119.8(11) . . ?
O6 C21 Cd2 62.4(7) . 6_576 ?
O7 C21 Cd2 59.8(6) . 6_576 ?
C23 C21 Cd2 178.1(10) . 6_576 ?
O9 C22 O8 122.0(11) . . ?
O9 C22 C25 117.7(12) . . ?
O8 C22 C25 120.3(12) . . ?
C24 C23 C28 120.1(11) . . ?
C24 C23 C21 120.1(12) . . ?
C28 C23 C21 119.7(11) . . ?
C23 C24 C25 120.9(11) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C26 C25 C24 119.2(11) . . ?
C26 C25 C22 120.2(11) . . ?
C24 C25 C22 120.4(11) . . ?
C25 C26 C27 120.9(10) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
C26 C27 C28 119.0(11) . . ?
C26 C27 N3 118.9(10) . . ?
C28 C27 N3 122.1(10) . . ?
C23 C28 C27 119.8(11) . . ?
C23 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
O10 C29 N3 118.9(12) . . ?
O10 C29 C30 123.0(12) . . ?
N3 C29 C30 118.1(12) . . ?
C31 C30 C35 119.4(12) . . ?
C31 C30 C29 126.0(12) . . ?
C35 C30 C29 114.5(12) . . ?
C30 C31 C32 119.4(12) . . ?
C30 C31 H31A 120.3 . . ?
C32 C31 H31A 120.3 . . ?
C31 C32 C33 120.8(13) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C34 C33 C32 120.8(13) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C33 C34 C35 116.6(12) . . ?
C33 C34 C36 121.2(11) . . ?
C35 C34 C36 122.2(11) . . ?
C30 C35 C34 122.8(12) . . ?
C30 C35 H35A 118.6 . . ?
C34 C35 H35A 118.6 . . ?
C40 C36 C37 115.6(12) . . ?
C40 C36 C34 121.4(11) . . ?
C37 C36 C34 123.0(11) . . ?
C36 C37 C38 119.9(12) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
N4 C38 C37 124.1(12) . . ?
N4 C38 H38A 118.0 . . ?
C37 C38 H38A 118.0 . . ?
N4 C39 C40 124.7(12) . . ?
N4 C39 H39A 117.7 . . ?
C40 C39 H39A 117.7 . . ?
C36 C40 C39 119.3(12) . . ?
C36 C40 H40A 120.3 . . ?
C39 C40 H40A 120.3 . . ?
O12 C41 O11 121.1(11) . . ?
O12 C41 C43 119.5(11) . . ?
O11 C41 C43 119.4(11) . . ?
O12 C41 Cd4 60.5(6) . . ?
O11 C41 Cd4 60.8(6) . . ?
C43 C41 Cd4 175.4(9) . . ?
O14 C42 O13 126.0(11) . . ?
O14 C42 C45 117.8(12) . . ?
O13 C42 C45 116.2(11) . . ?
C44 C43 C48 120.8(11) . . ?
C44 C43 C41 121.7(11) . . ?
C48 C43 C41 117.4(10) . . ?
C43 C44 C45 118.7(11) . . ?
C43 C44 H44A 120.7 . . ?
C45 C44 H44A 120.7 . . ?
C46 C45 C44 121.3(10) . . ?
C46 C45 C42 119.5(10) . . ?
C44 C45 C42 119.1(10) . . ?
C45 C46 C47 120.2(10) . . ?
C45 C46 H46A 119.9 . . ?
C47 C46 H46A 119.9 . . ?
C48 C47 N5 124.7(10) . . ?
C48 C47 C46 118.3(10) . . ?
N5 C47 C46 117.0(10) . . ?
C47 C48 C43 120.6(11) . . ?
C47 C48 H48A 119.7 . . ?
C43 C48 H48A 119.7 . . ?
O15 C49 N5 123.9(12) . . ?
O15 C49 C50 120.6(11) . . ?
N5 C49 C50 115.5(11) . . ?
C55 C50 C51 117.6(11) . . ?
C55 C50 C49 117.6(11) . . ?
C51 C50 C49 124.8(11) . . ?
C52 C51 C50 120.7(13) . . ?
C52 C51 H51A 119.6 . . ?
C50 C51 H51A 119.6 . . ?
C51 C52 C53 119.8(13) . . ?
C51 C52 H52A 120.1 . . ?
C53 C52 H52A 120.1 . . ?
C54 C53 C52 121.2(12) . . ?
C54 C53 H53A 119.4 . . ?
C52 C53 H53A 119.4 . . ?
C53 C54 C55 117.6(11) . . ?
C53 C54 C56 122.7(11) . . ?
C55 C54 C56 119.5(11) . . ?
C54 C55 C50 122.9(11) . . ?
C54 C55 H55A 118.5 . . ?
C50 C55 H55A 118.5 . . ?
C60 C56 C57 115.1(11) . . ?
C60 C56 C54 121.7(11) . . ?
C57 C56 C54 123.0(11) . . ?
C58 C57 C56 120.9(11) . . ?
C58 C57 H57A 119.5 . . ?
C56 C57 H57A 119.5 . . ?
N6 C58 C57 123.7(11) . . ?
N6 C58 H58A 118.1 . . ?
C57 C58 H58A 118.1 . . ?
N6 C59 C60 124.7(12) . . ?
N6 C59 H59A 117.7 . . ?
C60 C59 H59A 117.7 . . ?
C56 C60 C59 119.8(12) . . ?
C56 C60 H60A 120.1 . . ?
C59 C60 H60A 120.1 . . ?
O16 C61 O17 125.2(11) . . ?
O16 C61 C63 118.6(11) . . ?
O17 C61 C63 116.2(11) . . ?
O18 C62 O19 121.5(11) . . ?
O18 C62 C67 120.8(12) . . ?
O19 C62 C67 117.8(13) . . ?
O18 C62 Cd3 61.0(6) . . ?
O19 C62 Cd3 60.5(6) . . ?
C67 C62 Cd3 177.9(11) . . ?
C64 C63 C68 120.3(11) . . ?
C64 C63 C61 121.9(10) . . ?
C68 C63 C61 117.8(11) . . ?
C63 C64 C65 121.7(11) . . ?
C63 C64 H64A 119.1 . . ?
C65 C64 H64A 119.1 . . ?
C66 C65 N7 123.4(10) . . ?
C66 C65 C64 118.6(11) . . ?
N7 C65 C64 117.9(10) . . ?
C65 C66 C67 120.7(10) . . ?
C65 C66 H66A 119.6 . . ?
C67 C66 H66A 119.6 . . ?
C68 C67 C66 120.1(11) . . ?
C68 C67 C62 120.4(12) . . ?
C66 C67 C62 119.5(11) . . ?
C67 C68 C63 118.4(11) . . ?
C67 C68 H68A 120.8 . . ?
C63 C68 H68A 120.8 . . ?
O20 C69 N7 121.7(12) . . ?
O20 C69 C70 121.3(11) . . ?
N7 C69 C70 116.8(11) . . ?
C71 C70 C75 119.1(12) . . ?
C71 C70 C69 125.6(11) . . ?
C75 C70 C69 115.0(11) . . ?
C70 C71 C72 120.9(13) . . ?
C70 C71 H71A 119.5 . . ?
C72 C71 H71A 119.5 . . ?
C71 C72 C73 120.9(13) . . ?
C71 C72 H72A 119.5 . . ?
C73 C72 H72A 119.5 . . ?
C72 C73 C74 119.5(13) . . ?
C72 C73 H73A 120.3 . . ?
C74 C73 H73A 120.3 . . ?
C75 C74 C73 116.9(12) . . ?
C75 C74 C76 121.9(12) . . ?
C73 C74 C76 121.0(11) . . ?
C74 C75 C70 122.6(12) . . ?
C74 C75 H75A 118.7 . . ?
C70 C75 H75A 118.7 . . ?
C77 C76 C80 117.3(11) . . ?
C77 C76 C74 121.7(11) . . ?
C80 C76 C74 120.9(12) . . ?
C78 C77 C76 120.2(12) . . ?
C78 C77 H77A 119.9 . . ?
C76 C77 H77A 119.9 . . ?
N8 C78 C77 124.1(11) . . ?
N8 C78 H78A 117.9 . . ?
C77 C78 H78A 117.9 . . ?
N8 C79 C80 123.7(12) . . ?
N8 C79 H79A 118.2 . . ?
C80 C79 H79A 118.2 . . ?
C76 C80 C79 118.8(11) . . ?
C76 C80 H80A 120.6 . . ?
C79 C80 H80A 120.6 . . ?
C9 N1 C5 130.7(10) . . ?
C9 N1 H1A 114.6 . . ?
C5 N1 H1A 114.6 . . ?
C18 N2 C19 115.4(10) . . ?
C18 N2 Cd2 122.8(8) . 1_545 ?
C19 N2 Cd2 121.8(8) . 1_545 ?
C29 N3 C27 130.6(10) . . ?
C29 N3 H3A 114.7 . . ?
C27 N3 H3A 114.7 . . ?
C39 N4 C38 116.2(11) . . ?
C39 N4 Cd1 122.3(8) . . ?
C38 N4 Cd1 121.2(8) . . ?
C49 N5 C47 125.7(10) . . ?
C49 N5 H5A 117.1 . . ?
C47 N5 H5A 117.1 . . ?
C58 N6 C59 115.8(10) . . ?
C58 N6 Cd3 121.8(8) . 7_657 ?
C59 N6 Cd3 122.4(8) . 7_657 ?
C69 N7 C65 128.4(10) . . ?
C69 N7 H7A 115.8 . . ?
C65 N7 H7A 115.8 . . ?
C79 N8 C78 115.8(10) . . ?
C79 N8 Cd4 121.9(8) . 7_657 ?
C78 N8 Cd4 122.1(8) . 7_657 ?
C1 O2 Cd1 105.0(8) . . ?
C2 O3 Cd1 93.4(8) . 6_565 ?
C2 O4 Cd1 91.7(7) . 6_565 ?
C21 O6 Cd2 91.0(8) . 6_576 ?
C21 O7 Cd2 92.9(7) . 6_576 ?
C22 O8 Cd2 83.8(7) . . ?
C22 O9 Cd2 101.5(8) . . ?
C41 O11 Cd4 91.2(7) . . ?
C41 O12 Cd4 92.3(7) . . ?
C42 O13 Cd4 104.8(7) . 6_565 ?
C42 O14 Cd3 117.0(8) . 1_554 ?
C61 O16 Cd3 106.9(8) . 6_565 ?
C61 O17 Cd4 116.5(7) . . ?
C62 O18 Cd3 91.8(7) . . ?
C62 O19 Cd3 91.8(8) . . ?

_refine_diff_density_max         1.066
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.281

_shelxl_version_number           2014-3

