# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_sq
_audit_block_doi                 10.5517/ccdc.csd.cc26mb5c
_database_code_depnum_ccdc_archive 'CCDC 2044362'
loop_
_audit_author_name
_audit_author_address
'Huaguang Yu'
;Jianghan University
China
;
_audit_update_record             
;
2020-11-14 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C40 H32 Co2 N28 O8)'
_chemical_formula_sum            'C20 H16 Co N14 O4'
_chemical_formula_weight         575.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   23.5717(10)
_cell_length_b                   7.6109(3)
_cell_length_c                   16.3266(8)
_cell_angle_alpha                90
_cell_angle_beta                 124.849(2)
_cell_angle_gamma                90
_cell_volume                     2403.73(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1264 before and 0.0421 after correction. The Ratio of minimum to maximum transmission is 0.8897. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17769
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.522
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2454
_reflns_number_total             2737
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+4.7621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0935
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C5(H5), C4(H4), C1(H1), C9(H9), C8(H8), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.5000 0.0000 0.02103(11) Uani 1 2 d S T P . .
N5 N -0.35825(8) -0.0819(2) -0.18595(11) 0.0240(3) Uani 1 1 d . . . . .
N3 N -0.12908(8) 0.1657(2) 0.04337(11) 0.0272(4) Uani 1 1 d . . . . .
N1 N -0.05372(8) 0.3184(2) 0.03677(12) 0.0299(4) Uani 1 1 d . . . . .
C3 C -0.18949(9) 0.0794(2) 0.02245(13) 0.0232(4) Uani 1 1 d . . . . .
C2 C -0.11748(9) 0.2580(2) -0.01537(13) 0.0238(4) Uani 1 1 d . . . . .
H2 H -0.1498 0.2768 -0.0833 0.029 Uiso 1 1 calc R . . . .
C6 C -0.30048(9) -0.0404(2) -0.08838(13) 0.0221(4) Uani 1 1 d . . . . .
N4 N -0.24907(9) -0.0473(2) 0.08660(12) 0.0294(4) Uani 1 1 d . . . . .
C7 C -0.24319(10) 0.0412(3) -0.07476(14) 0.0239(4) Uani 1 1 d . . . . .
H7 H -0.2410 0.0689 -0.1283 0.029 Uiso 1 1 calc R . . . .
C5 C -0.30201(10) -0.0832(3) -0.00681(14) 0.0260(4) Uani 1 1 d . . . . .
H5 H -0.3410 -0.1383 -0.0176 0.031 Uiso 1 1 calc R . . . .
C4 C -0.19381(10) 0.0331(3) 0.10126(14) 0.0282(4) Uani 1 1 d . . . . .
H4 H -0.1569 0.0592 0.1661 0.034 Uiso 1 1 calc R . . . .
N2 N -0.07043(11) 0.1608(4) 0.13770(14) 0.0640(8) Uani 1 1 d . . . . .
C1 C -0.02731(13) 0.2527(5) 0.12884(18) 0.0626(9) Uani 1 1 d . . . . .
H1 H 0.0183 0.2715 0.1821 0.075 Uiso 1 1 calc R . . . .
C9 C -0.37600(10) -0.0184(3) -0.27412(14) 0.0264(4) Uani 1 1 d . . . . .
H9 H -0.3502 0.0619 -0.2829 0.032 Uiso 1 1 calc R . . . .
N7 N -0.43551(8) -0.0866(2) -0.34672(11) 0.0265(3) Uani 1 1 d . . . . .
N6 N -0.40706(9) -0.1987(3) -0.20016(13) 0.0398(5) Uani 1 1 d . . . . .
C8 C -0.45177(11) -0.1966(3) -0.29775(15) 0.0373(5) Uani 1 1 d . . . . .
H8 H -0.4915 -0.2653 -0.3306 0.045 Uiso 1 1 calc R . . . .
O1 O -0.07720(7) 0.6789(2) -0.03941(12) 0.0356(3) Uani 1 1 d . . . . .
O2 O -0.12945(11) 0.9207(3) -0.12632(18) 0.0712(7) Uani 1 1 d . . . . .
C10 C -0.08103(12) 0.8379(3) -0.0586(2) 0.0450(6) Uani 1 1 d . . . . .
H10 H -0.0413 0.9029 -0.0151 0.054 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.1780(16) 5_565 ?
Co1 N1 2.1779(16) . ?
Co1 N7 2.1589(15) 4_454 ?
Co1 N7 2.1589(15) 8_556 ?
Co1 O1 2.0595(14) . ?
Co1 O1 2.0595(14) 5_565 ?
N5 C6 1.419(2) . ?
N5 C9 1.339(2) . ?
N5 N6 1.365(2) . ?
N3 C3 1.421(2) . ?
N3 C2 1.337(2) . ?
N3 N2 1.361(2) . ?
N1 C2 1.316(2) . ?
N1 C1 1.352(3) . ?
C3 C7 1.382(2) . ?
C3 C4 1.393(3) . ?
C2 H2 0.9300 . ?
C6 C7 1.384(3) . ?
C6 C5 1.391(3) . ?
N4 C5 1.335(3) . ?
N4 C4 1.331(3) . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
N2 C1 1.308(3) . ?
C1 H1 0.9300 . ?
C9 H9 0.9300 . ?
C9 N7 1.320(2) . ?
N7 Co1 2.1588(15) 4_444 ?
N7 C8 1.355(3) . ?
N6 C8 1.316(3) . ?
C8 H8 0.9300 . ?
O1 C10 1.240(3) . ?
O2 C10 1.217(3) . ?
C10 H10 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
N1 Co1 N1 180.0 . 5_565 ?
N7 Co1 N1 90.54(6) 8_556 . ?
N7 Co1 N1 89.46(6) 8_556 5_565 ?
N7 Co1 N1 90.54(6) 4_454 5_565 ?
N7 Co1 N1 89.46(6) 4_454 . ?
N7 Co1 N7 180.0 8_556 4_454 ?
O1 Co1 N1 87.52(6) 5_565 5_565 ?
O1 Co1 N1 87.52(6) . . ?
O1 Co1 N1 92.48(6) . 5_565 ?
O1 Co1 N1 92.48(6) 5_565 . ?
O1 Co1 N7 94.10(6) 5_565 4_454 ?
O1 Co1 N7 85.90(6) 5_565 8_556 ?
O1 Co1 N7 85.90(6) . 4_454 ?
O1 Co1 N7 94.10(6) . 8_556 ?
O1 Co1 O1 180.0 . 5_565 ?
C9 N5 C6 129.56(16) . . ?
C9 N5 N6 109.70(15) . . ?
N6 N5 C6 120.72(15) . . ?
C2 N3 C3 131.13(16) . . ?
C2 N3 N2 109.52(16) . . ?
N2 N3 C3 119.34(16) . . ?
C2 N1 Co1 132.24(13) . . ?
C2 N1 C1 102.71(17) . . ?
C1 N1 Co1 124.78(14) . . ?
C7 C3 N3 120.51(16) . . ?
C7 C3 C4 120.34(17) . . ?
C4 C3 N3 119.15(16) . . ?
N3 C2 H2 124.9 . . ?
N1 C2 N3 110.22(16) . . ?
N1 C2 H2 124.9 . . ?
C7 C6 N5 120.17(16) . . ?
C7 C6 C5 120.53(17) . . ?
C5 C6 N5 119.30(17) . . ?
C4 N4 C5 118.64(17) . . ?
C3 C7 C6 116.63(17) . . ?
C3 C7 H7 121.7 . . ?
C6 C7 H7 121.7 . . ?
C6 C5 H5 119.1 . . ?
N4 C5 C6 121.79(18) . . ?
N4 C5 H5 119.1 . . ?
C3 C4 H4 119.0 . . ?
N4 C4 C3 122.06(18) . . ?
N4 C4 H4 119.0 . . ?
C1 N2 N3 102.21(18) . . ?
N1 C1 H1 122.3 . . ?
N2 C1 N1 115.3(2) . . ?
N2 C1 H1 122.3 . . ?
N5 C9 H9 125.0 . . ?
N7 C9 N5 110.04(17) . . ?
N7 C9 H9 125.0 . . ?
C9 N7 Co1 127.17(14) . 4_444 ?
C9 N7 C8 103.10(16) . . ?
C8 N7 Co1 128.55(13) . 4_444 ?
C8 N6 N5 102.22(17) . . ?
N7 C8 H8 122.5 . . ?
N6 C8 N7 114.92(18) . . ?
N6 C8 H8 122.5 . . ?
C10 O1 Co1 130.38(15) . . ?
O1 C10 H10 115.5 . . ?
O2 C10 O1 129.1(2) . . ?
O2 C10 H10 115.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_111_sq
_audit_block_doi                 10.5517/ccdc.csd.cc26mb7f
_database_code_depnum_ccdc_archive 'CCDC 2044364'
loop_
_audit_author_name
_audit_author_address
'Huaguang Yu'
;Jianghan University
China
;
_audit_update_record             
;
2020-11-14 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C54 H50 Cd6 N14 O36)'
_chemical_formula_sum            'C27 H25 Cd3 N7 O18'
_chemical_formula_weight         1072.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   20.4571(13)
_cell_length_b                   16.4629(13)
_cell_length_c                   10.3821(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.791(3)
_cell_angle_gamma                90
_cell_volume                     3445.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bipyramid
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26606
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.603
_diffrn_reflns_theta_min         2.020
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3352
_reflns_number_total             3994
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00101(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+2.9373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0570
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O9(H9A,H9B), O8(H8A,H8B), O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C5(H5), C9(H9), C7(H7), C10(H10), C14(H14), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.93431(2) 0.2500 0.02053(7) Uani 1 2 d S T P . .
Cd2 Cd 0.30266(2) 0.43543(2) 0.58455(2) 0.02515(7) Uani 1 1 d . . . . .
O2 O 0.44362(9) 0.82297(10) 0.32349(17) 0.0405(4) Uani 1 1 d . . . . .
O6 O 0.28808(11) 0.93606(9) 0.77717(19) 0.0460(5) Uani 1 1 d . . . . .
O4 O 0.29631(11) 0.56758(9) 0.6374(2) 0.0513(6) Uani 1 1 d . . . . .
N4 N 0.5000 0.08149(14) 0.2500 0.0191(5) Uani 1 2 d S T P . .
N2 N 0.42190(8) 0.24727(10) 0.40345(15) 0.0187(3) Uani 1 1 d . . . . .
N1 N 0.36384(9) 0.33382(10) 0.49572(17) 0.0256(4) Uani 1 1 d . . . . .
O3 O 0.36021(11) 0.55838(9) 0.49022(18) 0.0458(5) Uani 1 1 d . . . . .
O1 O 0.42871(8) 0.93723(8) 0.42030(15) 0.0294(4) Uani 1 1 d . . . . .
O5 O 0.23070(9) 0.82752(10) 0.80353(17) 0.0416(4) Uani 1 1 d . . . . .
O9 O 0.39876(10) 0.43728(10) 0.75471(18) 0.0415(4) Uani 1 1 d . . . . .
H9A H 0.4119 0.3925 0.7215 0.062 Uiso 1 1 d GR . . . .
H9B H 0.3870 0.4388 0.8326 0.062 Uiso 1 1 d GR . . . .
O8 O 0.23318(9) 0.42390(10) 0.38311(18) 0.0435(4) Uani 1 1 d . . . . .
H8A H 0.2533 0.4400 0.3190 0.065 Uiso 1 1 d GR . . . .
H8B H 0.1977 0.4545 0.3814 0.065 Uiso 1 1 d GR . . . .
N3 N 0.39046(9) 0.20251(11) 0.48497(18) 0.0295(4) Uani 1 1 d . . . . .
C1 C 0.41835(10) 0.86215(12) 0.40624(19) 0.0205(4) Uani 1 1 d . . . . .
C12 C 0.46206(9) 0.20729(12) 0.32350(18) 0.0180(4) Uani 1 1 d . . . . .
C13 C 0.5000 0.25148(17) 0.2500 0.0195(6) Uani 1 2 d S T P . .
H13 H 0.5000 0.3080 0.2500 0.023 Uiso 1 2 calc RS T P . .
C5 C 0.37247(10) 0.73309(12) 0.48444(19) 0.0193(4) Uani 1 1 d . . . . .
H5 H 0.3945 0.7045 0.4275 0.023 Uiso 1 1 calc R . . . .
C4 C 0.37656(9) 0.81744(12) 0.48900(18) 0.0174(4) Uani 1 1 d . . . . .
C3 C 0.27311(10) 0.86436(13) 0.7510(2) 0.0226(4) Uani 1 1 d . . . . .
C9 C 0.34361(9) 0.85977(13) 0.57509(17) 0.0184(4) Uani 1 1 d . . . . .
H9 H 0.3463 0.9161 0.5791 0.022 Uiso 1 1 calc R . . . .
C8 C 0.30668(9) 0.81833(12) 0.65526(18) 0.0178(4) Uani 1 1 d . . . . .
C2 C 0.33085(11) 0.59997(13) 0.5624(2) 0.0254(5) Uani 1 1 d . . . . .
C6 C 0.33559(10) 0.69096(12) 0.56442(18) 0.0191(4) Uani 1 1 d . . . . .
C7 C 0.30236(10) 0.73454(12) 0.64859(19) 0.0199(4) Uani 1 1 d . . . . .
H7 H 0.2770 0.7070 0.7008 0.024 Uiso 1 1 calc R . . . .
C10 C 0.40472(11) 0.32524(12) 0.4118(2) 0.0256(5) Uani 1 1 d . . . . .
H10 H 0.4196 0.3675 0.3647 0.031 Uiso 1 1 calc R . . . .
C14 C 0.46094(10) 0.12324(12) 0.31759(18) 0.0193(4) Uani 1 1 d . . . . .
H14 H 0.4322 0.0950 0.3619 0.023 Uiso 1 1 calc R . . . .
C11 C 0.35682(11) 0.25655(13) 0.5373(2) 0.0310(5) Uani 1 1 d . . . . .
H11 H 0.3301 0.2434 0.5983 0.037 Uiso 1 1 calc R . . . .
O7 O 0.59287(8) 0.95191(9) 0.40553(15) 0.0276(3) Uani 1 1 d . . . . .
H7A H 0.6040 0.9065 0.4497 0.041 Uiso 1 1 d GR . . . .
H7B H 0.5864 0.9897 0.4629 0.041 Uiso 1 1 d GR . . . .


_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 O2 2.3604(16) . ?
Cd1 O2 2.3605(16) 2_655 ?
Cd1 N4 2.423(2) 1_565 ?
Cd1 O1 2.4764(15) . ?
Cd1 O1 2.4764(15) 2_655 ?
Cd1 O7 2.2930(16) 2_655 ?
Cd1 O7 2.2929(16) . ?
Cd2 O6 2.5326(18) 4_546 ?
Cd2 O4 2.2528(16) . ?
Cd2 N1 2.3680(17) . ?
Cd2 O3 2.6141(17) . ?
Cd2 O5 2.2895(16) 4_546 ?
Cd2 O9 2.4093(19) . ?
Cd2 O8 2.3279(19) . ?
O2 C1 1.254(2) . ?
O6 Cd2 2.5326(18) 4_556 ?
O6 C3 1.238(3) . ?
O4 C2 1.256(3) . ?
N4 Cd1 2.423(2) 1_545 ?
N4 C14 1.339(2) 2_655 ?
N4 C14 1.339(2) . ?
N2 N3 1.363(2) . ?
N2 C12 1.424(2) . ?
N2 C10 1.338(3) . ?
N1 C10 1.314(3) . ?
N1 C11 1.359(3) . ?
O3 C2 1.242(3) . ?
O1 C1 1.258(2) . ?
O5 Cd2 2.2896(16) 4_556 ?
O5 C3 1.257(2) . ?
O9 H9A 0.8750 . ?
O9 H9B 0.8827 . ?
O8 H8A 0.8805 . ?
O8 H8B 0.8807 . ?
N3 C11 1.299(3) . ?
C1 C4 1.504(3) . ?
C12 C13 1.384(2) . ?
C12 C14 1.385(3) . ?
C13 C12 1.384(2) 2_655 ?
C13 H13 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.391(3) . ?
C5 C6 1.397(3) . ?
C4 C9 1.394(3) . ?
C3 Cd2 2.755(2) 4_556 ?
C3 C8 1.505(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.394(3) . ?
C8 C7 1.383(3) . ?
C2 C6 1.501(3) . ?
C6 C7 1.394(3) . ?
C7 H7 0.9300 . ?
C10 H10 0.9300 . ?
C14 H14 0.9300 . ?
C11 H11 0.9300 . ?
O7 H7A 0.8867 . ?
O7 H7B 0.8872 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O2 78.11(8) . 2_655 ?
O2 Cd1 N4 140.95(4) . 1_565 ?
O2 Cd1 N4 140.95(4) 2_655 1_565 ?
O2 Cd1 O1 128.71(5) 2_655 . ?
O2 Cd1 O1 53.48(5) 2_655 2_655 ?
O2 Cd1 O1 128.71(5) . 2_655 ?
O2 Cd1 O1 53.47(5) . . ?
N4 Cd1 O1 88.89(3) 1_565 2_655 ?
N4 Cd1 O1 88.89(3) 1_565 . ?
O1 Cd1 O1 177.78(6) . 2_655 ?
O7 Cd1 O2 86.21(6) 2_655 . ?
O7 Cd1 O2 105.21(6) . . ?
O7 Cd1 O2 105.21(6) 2_655 2_655 ?
O7 Cd1 O2 86.21(6) . 2_655 ?
O7 Cd1 N4 82.74(4) 2_655 1_565 ?
O7 Cd1 N4 82.74(4) . 1_565 ?
O7 Cd1 O1 90.73(5) . . ?
O7 Cd1 O1 88.99(6) . 2_655 ?
O7 Cd1 O1 88.99(6) 2_655 . ?
O7 Cd1 O1 90.73(6) 2_655 2_655 ?
O7 Cd1 O7 165.48(7) . 2_655 ?
O6 Cd2 O3 129.01(5) 4_546 . ?
O4 Cd2 O6 77.28(6) . 4_546 ?
O4 Cd2 N1 146.43(6) . . ?
O4 Cd2 O3 52.54(6) . . ?
O4 Cd2 O5 126.24(6) . 4_546 ?
O4 Cd2 O9 83.28(7) . . ?
O4 Cd2 O8 104.23(8) . . ?
N1 Cd2 O6 135.28(5) . 4_546 ?
N1 Cd2 O3 95.72(6) . . ?
N1 Cd2 O9 82.82(6) . . ?
O5 Cd2 O6 53.48(5) 4_546 4_546 ?
O5 Cd2 N1 82.67(6) 4_546 . ?
O5 Cd2 O3 169.43(7) 4_546 . ?
O5 Cd2 O9 85.07(7) 4_546 . ?
O5 Cd2 O8 101.74(7) 4_546 . ?
O9 Cd2 O6 99.76(7) . 4_546 ?
O9 Cd2 O3 84.36(6) . . ?
O8 Cd2 O6 96.61(7) . 4_546 ?
O8 Cd2 N1 82.82(7) . . ?
O8 Cd2 O3 88.38(6) . . ?
O8 Cd2 O9 163.17(7) . . ?
C1 O2 Cd1 95.91(13) . . ?
C3 O6 Cd2 86.72(13) . 4_556 ?
C2 O4 Cd2 101.36(15) . . ?
C14 N4 Cd1 120.87(12) 2_655 1_545 ?
C14 N4 Cd1 120.87(12) . 1_545 ?
C14 N4 C14 118.3(2) . 2_655 ?
N3 N2 C12 119.46(16) . . ?
C10 N2 N3 108.77(15) . . ?
C10 N2 C12 131.67(17) . . ?
C10 N1 Cd2 140.56(14) . . ?
C10 N1 C11 102.94(17) . . ?
C11 N1 Cd2 116.49(13) . . ?
C2 O3 Cd2 84.62(13) . . ?
C1 O1 Cd1 90.35(12) . . ?
C3 O5 Cd2 97.66(13) . 4_556 ?
Cd2 O9 H9A 88.1 . . ?
Cd2 O9 H9B 110.9 . . ?
H9A O9 H9B 122.3 . . ?
Cd2 O8 H8A 111.2 . . ?
Cd2 O8 H8B 110.3 . . ?
H8A O8 H8B 107.6 . . ?
C11 N3 N2 103.24(16) . . ?
O2 C1 O1 120.26(18) . . ?
O2 C1 C4 118.71(18) . . ?
O1 C1 C4 121.03(18) . . ?
C13 C12 N2 120.77(18) . . ?
C13 C12 C14 120.49(18) . . ?
C14 C12 N2 118.72(16) . . ?
C12 C13 C12 116.6(2) . 2_655 ?
C12 C13 H13 121.7 2_655 . ?
C12 C13 H13 121.7 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.71(18) . . ?
C6 C5 H5 119.6 . . ?
C5 C4 C1 120.40(17) . . ?
C5 C4 C9 119.19(17) . . ?
C9 C4 C1 120.36(18) . . ?
O6 C3 Cd2 66.62(12) . 4_556 ?
O6 C3 O5 121.88(19) . . ?
O6 C3 C8 120.09(18) . . ?
O5 C3 Cd2 55.46(10) . 4_556 ?
O5 C3 C8 118.02(18) . . ?
C8 C3 Cd2 172.37(15) . 4_556 ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.56(19) . . ?
C8 C9 H9 119.7 . . ?
C9 C8 C3 120.15(18) . . ?
C7 C8 C3 120.18(17) . . ?
C7 C8 C9 119.65(17) . . ?
O4 C2 C6 117.17(19) . . ?
O3 C2 O4 121.4(2) . . ?
O3 C2 C6 121.45(19) . . ?
C5 C6 C2 121.81(18) . . ?
C7 C6 C5 119.16(19) . . ?
C7 C6 C2 119.04(17) . . ?
C8 C7 C6 120.73(18) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N2 C10 H10 124.8 . . ?
N1 C10 N2 110.47(18) . . ?
N1 C10 H10 124.8 . . ?
N4 C14 C12 121.93(18) . . ?
N4 C14 H14 119.0 . . ?
C12 C14 H14 119.0 . . ?
N1 C11 H11 122.7 . . ?
N3 C11 N1 114.58(19) . . ?
N3 C11 H11 122.7 . . ?
Cd1 O7 H7A 111.5 . . ?
Cd1 O7 H7B 111.2 . . ?
H7A O7 H7B 107.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_sq
_audit_block_doi                 10.5517/ccdc.csd.cc26mb8g
_database_code_depnum_ccdc_archive 'CCDC 2044365'
loop_
_audit_author_name
_audit_author_address
'Huaguang Yu'
;Jianghan University
China
;
_audit_update_record             
;
2020-11-14 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H7 Cd N7 O4'
_chemical_formula_sum            'C11 H7 Cd N7 O4'
_chemical_formula_weight         413.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7397(5)
_cell_length_b                   13.5689(6)
_cell_length_c                   12.1870(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.4227(13)
_cell_angle_gamma                90
_cell_volume                     1477.88(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6286
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1191 before and 0.0355 after correction. The Ratio of minimum to maximum transmission is 0.8749. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bipyramid
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.360
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2971
_reflns_number_total             3385
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0215
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+0.8937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0505
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C7(H7), C5(H5), C4(H4), C2(H2), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.69344(2) 0.07264(2) 0.11995(2) 0.02492(6) Uani 1 1 d . . . . .
N5 N 0.14869(18) 0.13976(13) 0.69389(15) 0.0252(4) Uani 1 1 d . . . . .
N2 N -0.4218(2) -0.09569(14) 0.44824(18) 0.0348(4) Uani 1 1 d . . . . .
N7 N 0.26077(19) 0.27697(13) 0.68789(16) 0.0304(4) Uani 1 1 d . . . . .
N6 N 0.2883(2) 0.13234(15) 0.78379(17) 0.0382(5) Uani 1 1 d . . . . .
C8 C 0.3491(3) 0.21611(18) 0.7762(2) 0.0387(6) Uani 1 1 d . . . . .
H8 H 0.4480 0.2334 0.8287 0.046 Uiso 1 1 calc R . . . .
C9 C 0.1354(2) 0.22628(15) 0.63848(19) 0.0280(4) Uani 1 1 d . . . . .
H9 H 0.0485 0.2482 0.5731 0.034 Uiso 1 1 calc R . . . .
C7 C -0.0943(2) 0.06554(15) 0.57813(18) 0.0249(4) Uani 1 1 d . . . . .
H7 H -0.1311 0.1254 0.5363 0.030 Uiso 1 1 calc R . . . .
C6 C 0.0485(2) 0.05853(15) 0.66694(18) 0.0248(4) Uani 1 1 d . . . . .
C5 C 0.0970(2) -0.02910(16) 0.7281(2) 0.0313(5) Uani 1 1 d . . . . .
H5 H 0.1945 -0.0320 0.7899 0.038 Uiso 1 1 calc R . . . .
C3 C -0.1803(2) -0.01887(15) 0.55356(17) 0.0237(4) Uani 1 1 d . . . . .
N4 N 0.0117(2) -0.10977(14) 0.70311(17) 0.0357(4) Uani 1 1 d . . . . .
C4 C -0.1250(2) -0.10494(17) 0.61665(19) 0.0301(5) Uani 1 1 d . . . . .
H4 H -0.1863 -0.1621 0.5977 0.036 Uiso 1 1 calc R . . . .
O3 O -0.64535(17) -0.06212(11) 0.02082(14) 0.0307(3) Uani 1 1 d . . . . .
O2 O -0.91199(16) 0.09802(12) -0.04146(14) 0.0333(4) Uani 1 1 d . . . . .
O4 O -0.49436(16) 0.11228(11) 0.07418(14) 0.0310(3) Uani 1 1 d . . . . .
O1 O -0.86471(16) -0.03174(12) 0.14149(13) 0.0328(4) Uani 1 1 d . . . . .
C10 C -1.0135(2) 0.03725(16) -0.05261(18) 0.0246(4) Uani 1 1 d . . . . .
N3 N -0.32643(18) -0.01877(13) 0.46018(15) 0.0247(4) Uani 1 1 d . . . . .
N1 N -0.52834(19) 0.01778(14) 0.30516(16) 0.0297(4) Uani 1 1 d . . . . .
C2 C -0.3920(2) 0.04769(16) 0.37403(19) 0.0287(5) Uani 1 1 d . . . . .
H2 H -0.3473 0.1073 0.3639 0.034 Uiso 1 1 calc R . . . .
C1 C -0.5409(2) -0.06992(17) 0.3543(2) 0.0339(5) Uani 1 1 d . . . . .
H1 H -0.6286 -0.1093 0.3233 0.041 Uiso 1 1 calc R . . . .
C11 C -0.5428(2) -0.05021(14) -0.01491(18) 0.0234(4) 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 N7 2.3112(18) 4_465 ?
Cd1 O3 2.3393(15) . ?
Cd1 O2 2.2782(15) . ?
Cd1 O4 2.2846(15) . ?
Cd1 O1 2.2816(15) . ?
Cd1 N1 2.3128(17) . ?
N5 N6 1.369(2) . ?
N5 C9 1.335(3) . ?
N5 C6 1.421(3) . ?
N2 N3 1.366(2) . ?
N2 C1 1.312(3) . ?
N7 Cd1 2.3113(18) 4_666 ?
N7 C8 1.358(3) . ?
N7 C9 1.320(3) . ?
N6 C8 1.302(3) . ?
C7 C6 1.385(3) . ?
C7 C3 1.380(3) . ?
C6 C5 1.383(3) . ?
C5 N4 1.334(3) . ?
C3 C4 1.384(3) . ?
C3 N3 1.426(2) . ?
N4 C4 1.331(3) . ?
O3 C11 1.249(2) . ?
O2 C10 1.252(3) . ?
O4 C11 1.253(2) 3_455 ?
O1 C10 1.251(2) 3_355 ?
C10 O1 1.251(2) 3_355 ?
C10 C10 1.571(4) 3_355 ?
N3 C2 1.338(3) . ?
N1 C2 1.322(3) . ?
N1 C1 1.360(3) . ?
C11 O4 1.253(2) 3_455 ?
C11 C11 1.563(4) 3_455 ?

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
N7 Cd1 O3 169.08(6) 4_465 . ?
N7 Cd1 N1 95.33(6) 4_465 . ?
O2 Cd1 N7 85.91(6) . 4_465 ?
O2 Cd1 O3 88.99(6) . . ?
O2 Cd1 O4 110.24(6) . . ?
O2 Cd1 O1 73.64(5) . . ?
O2 Cd1 N1 160.02(6) . . ?
O4 Cd1 N7 100.54(6) . 4_465 ?
O4 Cd1 O3 72.20(5) . . ?
O4 Cd1 N1 89.18(6) . . ?
O1 Cd1 N7 104.65(6) . 4_465 ?
O1 Cd1 O3 83.10(6) . . ?
O1 Cd1 O4 154.75(6) . . ?
O1 Cd1 N1 86.81(6) . . ?
N1 Cd1 O3 92.76(6) . . ?
N6 N5 C6 120.00(17) . . ?
C9 N5 N6 109.60(17) . . ?
C9 N5 C6 130.20(17) . . ?
C1 N2 N3 102.55(18) . . ?
C8 N7 Cd1 132.02(14) . 4_666 ?
C9 N7 Cd1 124.88(14) . 4_666 ?
C9 N7 C8 102.96(18) . . ?
C8 N6 N5 102.37(18) . . ?
N6 C8 N7 115.11(19) . . ?
N7 C9 N5 109.96(18) . . ?
C3 C7 C6 116.55(19) . . ?
C7 C6 N5 120.75(18) . . ?
C5 C6 N5 119.08(18) . . ?
C5 C6 C7 120.14(19) . . ?
N4 C5 C6 122.28(19) . . ?
C7 C3 C4 120.75(18) . . ?
C7 C3 N3 119.98(18) . . ?
C4 C3 N3 119.25(18) . . ?
C4 N4 C5 118.44(19) . . ?
N4 C4 C3 121.8(2) . . ?
C11 O3 Cd1 115.53(13) . . ?
C10 O2 Cd1 114.86(13) . . ?
C11 O4 Cd1 116.74(13) 3_455 . ?
C10 O1 Cd1 115.00(13) 3_355 . ?
O2 C10 C10 117.8(2) . 3_355 ?
O1 C10 O2 124.7(2) 3_355 . ?
O1 C10 C10 117.5(2) 3_355 3_355 ?
N2 N3 C3 120.33(17) . . ?
C2 N3 N2 109.84(17) . . ?
C2 N3 C3 129.82(18) . . ?
C2 N1 Cd1 130.86(15) . . ?
C2 N1 C1 103.44(18) . . ?
C1 N1 Cd1 124.23(14) . . ?
N1 C2 N3 109.69(19) . . ?
N2 C1 N1 114.5(2) . . ?
O3 C11 O4 124.63(19) . 3_455 ?
O3 C11 C11 117.3(2) . 3_455 ?
O4 C11 C11 118.1(2) 3_455 3_455 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc26mb6d
_database_code_depnum_ccdc_archive 'CCDC 2044363'
loop_
_audit_author_name
_audit_author_address
'Huaguang Yu'
;Jianghan University
China
;
_audit_update_record             
;
2020-11-14 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
_audit_creation_date             2019-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H38 N28 O14 Zn3'
_chemical_formula_sum            'C54 H38 N28 O14 Zn3'
_chemical_formula_weight         1499.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1603(5)
_cell_length_b                   11.7436(5)
_cell_length_c                   13.3228(6)
_cell_angle_alpha                81.3080(10)
_cell_angle_beta                 73.1370(10)
_cell_angle_gamma                88.2060(10)
_cell_volume                     1503.70(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0849 before and 0.0492 after correction. The Ratio of minimum to maximum transmission is 0.8488. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21921
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         2.555
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5183
_reflns_number_total             6858
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6858
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+0.5659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1060
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N12B-C26B = N14B-N12B = N14B-C27B = N13B-C27B = N13B-C26B = N14A-N12A = N12A-
 C26A = N13A-C26A = N13A-C27A = N14A-C27A
 1.34 with sigma of 0.03
3. Restrained planarity
 N12B, C27B, N13B, C26B
 with sigma of 0.1
 N12A, C26A, N13A, C27A, N14A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(N14B) = Uanis(N14A)
Uanis(C27A) = Uanis(C27B)
Uanis(N13B) = Uanis(N13A)
Uanis(C26A) = Uanis(C26B)
5. Others
 Sof(C26A)=Sof(H26A)=Sof(N14A)=Sof(N12A)=Sof(N13A)=Sof(C27A)=Sof(H27A)=1-FVAR(1)
 Sof(N14B)=Sof(N13B)=Sof(C27B)=Sof(H27B)=Sof(C26B)=Sof(H26B)=Sof(N12B)=FVAR(1)
6.a Rotating group:
 O7(H7a,H7b)
6.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C25(H25), C24(H24), C22(H22), C16(H16), C7(H7), C9(H9),
 C10(H10), C5(H5), C11(H11), C13(H13), C20(H20), C14(H14), C19(H19), C26A(H26A),
  C27B(H27B), C26B(H26B), C27A(H27A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.05743(3) 0.29706(2) 0.58344(2) 0.02099(10) Uani 1 1 d . . . . .
Zn2 Zn 0.5000 0.5000 0.0000 0.02516(12) Uani 1 2 d S T P . .
O7 O 0.3134(2) 0.40210(17) 0.03669(15) 0.0340(5) Uani 1 1 d . . . . .
H7A H 0.3268 0.3286 0.0551 0.051 Uiso 1 1 d GR . . . .
H7B H 0.2812 0.4087 -0.0183 0.051 Uiso 1 1 d GR . . . .
O3 O 0.19420(18) 0.25719(17) 0.62866(14) 0.0314(5) Uani 1 1 d . . . . .
O1 O 0.83575(18) 0.35579(17) 0.48498(15) 0.0317(5) Uani 1 1 d . . . . .
O2 O 0.6745(2) 0.2982(2) 0.63348(16) 0.0417(5) Uani 1 1 d . . . . .
O4 O 0.13222(17) 0.33277(15) 0.48722(14) 0.0257(4) Uani 1 1 d . . . . .
O5 O 0.5008(2) 0.44527(17) 0.15214(14) 0.0326(5) Uani 1 1 d . . . . .
O6 O 0.6945(2) 0.5204(2) 0.15996(16) 0.0491(6) Uani 1 1 d . . . . .
C3 C 0.5832(3) 0.4674(2) 0.2015(2) 0.0257(6) Uani 1 1 d . . . . .
N6 N -0.0771(2) 1.12499(18) 0.62081(18) 0.0255(5) Uani 1 1 d . . . . .
N11 N 0.3548(3) 1.1412(2) 0.1110(2) 0.0422(7) Uani 1 1 d . . . . .
N1 N -0.0695(2) 0.38569(18) 0.70386(17) 0.0236(5) Uani 1 1 d . . . . .
N3 N -0.0432(2) 0.53240(17) 0.77629(17) 0.0234(5) Uani 1 1 d . . . . .
N2 N -0.0253(3) 0.43846(19) 0.84501(18) 0.0325(6) Uani 1 1 d . . . . .
N5 N -0.0602(2) 0.94803(18) 0.68846(18) 0.0261(5) Uani 1 1 d . . . . .
N9 N 0.3596(2) 0.8321(2) 0.09184(18) 0.0308(5) Uani 1 1 d . . . . .
N4 N 0.0393(3) 0.7658(2) 0.9019(2) 0.0495(8) Uani 1 1 d . . . . .
N7 N -0.1436(3) 0.9445(2) 0.6252(2) 0.0350(6) Uani 1 1 d . . . . .
C17 C -0.0211(3) 1.0560(2) 0.6836(2) 0.0297(6) Uani 1 1 d . . . . .
H17 H 0.0372 1.0793 0.7193 0.036 Uiso 1 1 calc R . . . .
N8 N 0.3875(2) 0.6590(2) 0.04870(19) 0.0317(5) Uani 1 1 d . . . . .
N10 N 0.2861(3) 0.8290(2) 0.0207(2) 0.0407(6) Uani 1 1 d . . . . .
C18 C -0.1508(3) 1.0525(2) 0.5865(2) 0.0322(7) Uani 1 1 d . . . . .
H18 H -0.2016 1.0777 0.5397 0.039 Uiso 1 1 calc R . . . .
C25 C 0.3320(3) 1.0397(3) 0.0841(2) 0.0392(7) Uani 1 1 d . . . . .
H25 H 0.2828 1.0381 0.0354 0.047 Uiso 1 1 calc R . . . .
C21 C 0.3794(3) 0.9369(2) 0.1265(2) 0.0304(6) Uani 1 1 d . . . . .
C23 C 0.4778(3) 1.0432(3) 0.2241(3) 0.0375(7) Uani 1 1 d . . . . .
C24 C 0.4266(3) 1.1423(3) 0.1796(3) 0.0407(8) Uani 1 1 d . . . . .
H24 H 0.4432 1.2124 0.1984 0.049 Uiso 1 1 calc R . . . .
C22 C 0.4535(3) 0.9377(3) 0.1984(3) 0.0374(7) Uani 1 1 d . . . . .
H22 H 0.4858 0.8699 0.2283 0.045 Uiso 1 1 calc R . . . .
C2 C 0.2228(3) 0.3083(2) 0.5366(2) 0.0225(5) Uani 1 1 d . . . . .
C1 C 0.7101(3) 0.3379(2) 0.5387(2) 0.0243(6) Uani 1 1 d . . . . .
C16 C -0.0537(3) 0.7393(2) 0.7291(2) 0.0247(6) Uani 1 1 d . . . . .
H16 H -0.0864 0.7306 0.6723 0.030 Uiso 1 1 calc R . . . .
C6 C 0.3685(3) 0.3449(2) 0.4783(2) 0.0218(5) Uani 1 1 d . . . . .
C7 C 0.4077(3) 0.3900(2) 0.3706(2) 0.0229(5) Uani 1 1 d . . . . .
H7 H 0.3424 0.3975 0.3335 0.027 Uiso 1 1 calc R . . . .
C9 C 0.6413(3) 0.4118(2) 0.3728(2) 0.0243(6) Uani 1 1 d . . . . .
H9 H 0.7314 0.4362 0.3383 0.029 Uiso 1 1 calc R . . . .
C4 C 0.6043(3) 0.3634(2) 0.4796(2) 0.0226(5) Uani 1 1 d . . . . .
C10 C -0.0415(3) 0.3537(2) 0.7975(2) 0.0301(6) Uani 1 1 d . . . . .
H10 H -0.0346 0.2770 0.8255 0.036 Uiso 1 1 calc R . . . .
C5 C 0.4690(3) 0.3312(2) 0.5313(2) 0.0221(5) Uani 1 1 d . . . . .
H5 H 0.4447 0.2999 0.6027 0.027 Uiso 1 1 calc R . . . .
C15 C -0.0312(3) 0.8466(2) 0.7517(2) 0.0277(6) Uani 1 1 d . . . . .
C11 C -0.0696(3) 0.4987(2) 0.6933(2) 0.0240(6) Uani 1 1 d . . . . .
H11 H -0.0858 0.5476 0.6364 0.029 Uiso 1 1 calc R . . . .
C12 C -0.0255(3) 0.6459(2) 0.7948(2) 0.0245(6) Uani 1 1 d . . . . .
C8 C 0.5422(3) 0.4235(2) 0.31826(19) 0.0226(5) Uani 1 1 d . . . . .
C13 C 0.0209(3) 0.6615(3) 0.8800(2) 0.0387(7) Uani 1 1 d . . . . .
H13 H 0.0399 0.5971 0.9232 0.046 Uiso 1 1 calc R . . . .
C20 C 0.3059(3) 0.7238(3) -0.0008(3) 0.0384(7) Uani 1 1 d . . . . .
H20 H 0.2665 0.6954 -0.0471 0.046 Uiso 1 1 calc R . . . .
C14 C 0.0139(4) 0.8570(3) 0.8379(3) 0.0427(8) Uani 1 1 d . . . . .
H14 H 0.0270 0.9303 0.8519 0.051 Uiso 1 1 calc R . . . .
C19 C 0.4191(3) 0.7296(2) 0.1068(2) 0.0331(7) Uani 1 1 d . . . . .
H19 H 0.4744 0.7112 0.1515 0.040 Uiso 1 1 calc R . . . .
C26A C 0.6336(13) 0.9750(9) 0.3313(10) 0.072(2) Uani 0.438(5) 1 d D . . A 2
H26A H 0.6245 0.8957 0.3352 0.086 Uiso 0.438(5) 1 calc R . . A 2
N14B N 0.5530(10) 0.9435(6) 0.3748(7) 0.083(2) Uani 0.562(5) 1 d D . . A 1
N14A N 0.6155(12) 1.1650(8) 0.2820(8) 0.083(2) Uani 0.438(5) 1 d D . . A 2
N13B N 0.6737(9) 1.0821(6) 0.4044(8) 0.0716(19) Uani 0.562(5) 1 d D . . A 1
C27B C 0.6379(9) 0.9758(7) 0.4243(7) 0.071(2) Uani 0.562(5) 1 d D . . A 1
H27B H 0.6699 0.9236 0.4714 0.085 Uiso 0.562(5) 1 calc R . . A 1
N12A N 0.5728(18) 1.0590(14) 0.2781(12) 0.036(3) Uani 0.438(5) 1 d D . . A 2
C26B C 0.6175(10) 1.1211(7) 0.3298(8) 0.072(2) Uani 0.562(5) 1 d D . . A 1
H26B H 0.6281 1.1965 0.2949 0.086 Uiso 0.562(5) 1 calc R . . A 1
N12B N 0.5427(15) 1.0403(11) 0.3091(10) 0.040(3) Uani 0.562(5) 1 d D . . A 1
N13A N 0.7097(13) 1.0307(8) 0.3773(10) 0.0716(19) Uani 0.438(5) 1 d D . . A 2
C27A C 0.6948(13) 1.1395(9) 0.3464(10) 0.071(2) Uani 0.438(5) 1 d D . . A 2
H27A H 0.7372 1.1965 0.3679 0.085 Uiso 0.438(5) 1 calc R . . A 2


_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 1.9698(18) 1_455 ?
Zn1 O2 2.609(2) 1_455 ?
Zn1 O4 1.9968(18) . ?
Zn1 N6 2.009(2) 1_545 ?
Zn1 N1 2.014(2) . ?
Zn1 C1 2.612(2) 1_455 ?
Zn2 O7 2.1408(18) . ?
Zn2 O7 2.1408(18) 2_665 ?
Zn2 O5 2.0340(17) . ?
Zn2 O5 2.0339(17) 2_665 ?
Zn2 N8 2.239(2) 2_665 ?
Zn2 N8 2.239(2) . ?
O7 H7A 0.8786 . ?
O7 H7B 0.8780 . ?
O3 C2 1.237(3) . ?
O1 Zn1 1.9698(18) 1_655 ?
O1 C1 1.276(3) . ?
O2 Zn1 2.609(2) 1_655 ?
O2 C1 1.229(3) . ?
O4 C2 1.281(3) . ?
O5 C3 1.259(3) . ?
O6 C3 1.245(3) . ?
C3 C8 1.502(3) . ?
N6 Zn1 2.009(2) 1_565 ?
N6 C17 1.313(3) . ?
N6 C18 1.360(3) . ?
N11 C25 1.341(4) . ?
N11 C24 1.326(4) . ?
N1 C10 1.355(3) . ?
N1 C11 1.313(3) . ?
N3 N2 1.367(3) . ?
N3 C11 1.328(3) . ?
N3 C12 1.418(3) . ?
N2 C10 1.296(3) . ?
N5 N7 1.363(3) . ?
N5 C17 1.327(3) . ?
N5 C15 1.426(3) . ?
N9 N10 1.371(3) . ?
N9 C21 1.418(4) . ?
N9 C19 1.343(4) . ?
N4 C13 1.331(4) . ?
N4 C14 1.332(4) . ?
N7 C18 1.304(4) . ?
C17 H17 0.9300 . ?
N8 C20 1.353(4) . ?
N8 C19 1.321(4) . ?
N10 C20 1.307(4) . ?
C18 H18 0.9300 . ?
C25 H25 0.9300 . ?
C25 C21 1.386(4) . ?
C21 C22 1.380(4) . ?
C23 C24 1.382(4) . ?
C23 C22 1.382(4) . ?
C23 N12A 1.39(2) . ?
C23 N12B 1.463(16) . ?
C24 H24 0.9300 . ?
C22 H22 0.9300 . ?
C2 C6 1.500(3) . ?
C1 Zn1 2.613(2) 1_655 ?
C1 C4 1.505(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.380(4) . ?
C16 C12 1.374(4) . ?
C6 C7 1.396(3) . ?
C6 C5 1.394(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(4) . ?
C9 H9 0.9300 . ?
C9 C4 1.395(3) . ?
C9 C8 1.395(3) . ?
C4 C5 1.382(4) . ?
C10 H10 0.9300 . ?
C5 H5 0.9300 . ?
C15 C14 1.375(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(4) . ?
C13 H13 0.9300 . ?
C20 H20 0.9300 . ?
C14 H14 0.9300 . ?
C19 H19 0.9300 . ?
C26A H26A 0.9300 . ?
C26A N12A 1.36(2) . ?
C26A N13A 1.353(13) . ?
N14B C27B 1.322(9) . ?
N14B N12B 1.346(14) . ?
N14A N12A 1.344(18) . ?
N14A C27A 1.336(12) . ?
N13B C27B 1.278(11) . ?
N13B C26B 1.303(10) . ?
C27B H27B 0.9300 . ?
C26B H26B 0.9300 . ?
C26B N12B 1.342(15) . ?
N13A C27A 1.300(13) . ?
C27A H27A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 55.32(7) 1_455 1_455 ?
O1 Zn1 O4 99.36(7) 1_455 . ?
O1 Zn1 N6 110.62(8) 1_455 1_545 ?
O1 Zn1 N1 116.82(9) 1_455 . ?
O1 Zn1 C1 28.13(8) 1_455 1_455 ?
O2 Zn1 C1 27.22(7) 1_455 1_455 ?
O4 Zn1 O2 154.60(6) . 1_455 ?
O4 Zn1 N6 107.71(8) . 1_545 ?
O4 Zn1 N1 103.70(8) . . ?
O4 Zn1 C1 127.48(8) . 1_455 ?
N6 Zn1 O2 85.77(8) 1_545 1_455 ?
N6 Zn1 N1 116.44(9) 1_545 . ?
N6 Zn1 C1 98.04(8) 1_545 1_455 ?
N1 Zn1 O2 88.41(8) . 1_455 ?
N1 Zn1 C1 104.34(8) . 1_455 ?
O7 Zn2 O7 180.00(6) 2_665 . ?
O7 Zn2 N8 87.30(8) 2_665 . ?
O7 Zn2 N8 87.30(8) . 2_665 ?
O7 Zn2 N8 92.70(8) . . ?
O7 Zn2 N8 92.70(8) 2_665 2_665 ?
O5 Zn2 O7 86.85(7) . . ?
O5 Zn2 O7 93.15(7) 2_665 . ?
O5 Zn2 O7 86.85(7) 2_665 2_665 ?
O5 Zn2 O7 93.15(7) . 2_665 ?
O5 Zn2 O5 180.0 2_665 . ?
O5 Zn2 N8 90.40(8) 2_665 2_665 ?
O5 Zn2 N8 89.60(8) 2_665 . ?
O5 Zn2 N8 90.40(8) . . ?
O5 Zn2 N8 89.60(8) . 2_665 ?
N8 Zn2 N8 180.0 . 2_665 ?
Zn2 O7 H7A 111.2 . . ?
Zn2 O7 H7B 110.9 . . ?
H7A O7 H7B 107.8 . . ?
C1 O1 Zn1 105.18(15) . 1_655 ?
C1 O2 Zn1 76.53(15) . 1_655 ?
C2 O4 Zn1 111.28(16) . . ?
C3 O5 Zn2 130.56(17) . . ?
O5 C3 C8 116.1(2) . . ?
O6 C3 O5 124.7(2) . . ?
O6 C3 C8 119.2(2) . . ?
C17 N6 Zn1 128.06(18) . 1_565 ?
C17 N6 C18 103.8(2) . . ?
C18 N6 Zn1 128.19(18) . 1_565 ?
C24 N11 C25 118.2(3) . . ?
C10 N1 Zn1 130.70(18) . . ?
C11 N1 Zn1 123.35(17) . . ?
C11 N1 C10 103.6(2) . . ?
N2 N3 C12 121.3(2) . . ?
C11 N3 N2 109.9(2) . . ?
C11 N3 C12 128.7(2) . . ?
C10 N2 N3 102.4(2) . . ?
N7 N5 C15 121.4(2) . . ?
C17 N5 N7 109.8(2) . . ?
C17 N5 C15 128.8(2) . . ?
N10 N9 C21 120.8(2) . . ?
C19 N9 N10 109.2(2) . . ?
C19 N9 C21 129.3(2) . . ?
C13 N4 C14 118.0(3) . . ?
C18 N7 N5 102.9(2) . . ?
N6 C17 N5 109.7(2) . . ?
N6 C17 H17 125.1 . . ?
N5 C17 H17 125.1 . . ?
C20 N8 Zn2 126.8(2) . . ?
C19 N8 Zn2 126.93(19) . . ?
C19 N8 C20 102.9(2) . . ?
C20 N10 N9 102.3(2) . . ?
N6 C18 H18 123.1 . . ?
N7 C18 N6 113.9(2) . . ?
N7 C18 H18 123.1 . . ?
N11 C25 H25 118.9 . . ?
N11 C25 C21 122.2(3) . . ?
C21 C25 H25 118.9 . . ?
C25 C21 N9 120.5(3) . . ?
C22 C21 N9 119.7(3) . . ?
C22 C21 C25 119.7(3) . . ?
C24 C23 N12A 116.0(7) . . ?
C24 C23 N12B 123.4(6) . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 N12A 122.9(8) . . ?
C22 C23 N12B 116.2(6) . . ?
N11 C24 C23 122.5(3) . . ?
N11 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C21 C22 C23 117.4(3) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
O3 C2 O4 122.7(2) . . ?
O3 C2 C6 120.1(2) . . ?
O4 C2 C6 117.2(2) . . ?
O1 C1 Zn1 46.69(11) . 1_655 ?
O1 C1 C4 116.8(2) . . ?
O2 C1 Zn1 76.25(15) . 1_655 ?
O2 C1 O1 122.9(2) . . ?
O2 C1 C4 120.3(2) . . ?
C4 C1 Zn1 162.76(19) . 1_655 ?
C15 C16 H16 121.7 . . ?
C12 C16 H16 121.7 . . ?
C12 C16 C15 116.6(2) . . ?
C7 C6 C2 121.7(2) . . ?
C5 C6 C2 119.8(2) . . ?
C5 C6 C7 118.5(2) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H7 119.6 . . ?
C4 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C4 119.6(2) . . ?
C9 C4 C1 121.5(2) . . ?
C5 C4 C1 118.6(2) . . ?
C5 C4 C9 119.8(2) . . ?
N1 C10 H10 122.7 . . ?
N2 C10 N1 114.6(2) . . ?
N2 C10 H10 122.7 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5 119.4 . . ?
C16 C15 N5 120.1(2) . . ?
C14 C15 N5 119.3(2) . . ?
C14 C15 C16 120.5(3) . . ?
N1 C11 N3 109.5(2) . . ?
N1 C11 H11 125.3 . . ?
N3 C11 H11 125.3 . . ?
C16 C12 N3 120.4(2) . . ?
C16 C12 C13 120.4(2) . . ?
C13 C12 N3 119.2(2) . . ?
C7 C8 C3 119.9(2) . . ?
C7 C8 C9 120.0(2) . . ?
C9 C8 C3 120.0(2) . . ?
N4 C13 C12 122.1(3) . . ?
N4 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
N8 C20 H20 122.3 . . ?
N10 C20 N8 115.5(3) . . ?
N10 C20 H20 122.3 . . ?
N4 C14 C15 122.4(3) . . ?
N4 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
N9 C19 H19 125.0 . . ?
N8 C19 N9 110.1(2) . . ?
N8 C19 H19 125.0 . . ?
N12A C26A H26A 127.1 . . ?
N13A C26A H26A 127.1 . . ?
N13A C26A N12A 105.8(11) . . ?
C27B N14B N12B 102.4(9) . . ?
C27A N14A N12A 100.5(11) . . ?
C27B N13B C26B 101.9(7) . . ?
N14B C27B H27B 121.6 . . ?
N13B C27B N14B 116.8(7) . . ?
N13B C27B H27B 121.6 . . ?
C26A N12A C23 126.7(13) . . ?
N14A N12A C23 121.2(14) . . ?
N14A N12A C26A 112.1(15) . . ?
N13B C26B H26B 123.8 . . ?
N13B C26B N12B 112.4(9) . . ?
N12B C26B H26B 123.8 . . ?
N14B N12B C23 123.2(10) . . ?
C26B N12B C23 130.1(9) . . ?
C26B N12B N14B 106.1(12) . . ?
C27A N13A C26A 105.0(9) . . ?
N14A C27A H27A 121.8 . . ?
N13A C27A N14A 116.4(9) . . ?
N13A C27A H27A 121.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 3.9(3) 1_655 . . . ?
Zn1 O1 C1 C4 -173.77(18) 1_655 . . . ?
Zn1 O2 C1 O1 -2.9(2) 1_655 . . . ?
Zn1 O2 C1 C4 174.7(2) 1_655 . . . ?
Zn1 O4 C2 O3 7.4(3) . . . . ?
Zn1 O4 C2 C6 -172.10(17) . . . . ?
Zn1 N6 C17 N5 179.48(18) 1_565 . . . ?
Zn1 N6 C18 N7 -179.9(2) 1_565 . . . ?
Zn1 N1 C10 N2 162.8(2) . . . . ?
Zn1 N1 C11 N3 -164.20(17) . . . . ?
Zn1 C1 C4 C9 -19.8(8) 1_655 . . . ?
Zn1 C1 C4 C5 156.3(5) 1_655 . . . ?
Zn2 O5 C3 O6 -8.6(4) . . . . ?
Zn2 O5 C3 C8 172.48(17) . . . . ?
Zn2 N8 C20 N10 -159.6(2) . . . . ?
Zn2 N8 C19 N9 160.08(19) . . . . ?
O3 C2 C6 C7 172.1(2) . . . . ?
O3 C2 C6 C5 -6.1(4) . . . . ?
O1 C1 C4 C9 -4.3(4) . . . . ?
O1 C1 C4 C5 171.7(2) . . . . ?
O2 C1 C4 C9 177.9(3) . . . . ?
O2 C1 C4 C5 -6.1(4) . . . . ?
O4 C2 C6 C7 -8.4(4) . . . . ?
O4 C2 C6 C5 173.5(2) . . . . ?
O5 C3 C8 C7 -16.8(4) . . . . ?
O5 C3 C8 C9 160.4(3) . . . . ?
O6 C3 C8 C7 164.3(3) . . . . ?
O6 C3 C8 C9 -18.6(4) . . . . ?
N11 C25 C21 N9 -176.6(3) . . . . ?
N11 C25 C21 C22 -0.4(5) . . . . ?
N3 N2 C10 N1 -0.4(3) . . . . ?
N3 C12 C13 N4 -179.8(3) . . . . ?
N2 N3 C11 N1 -0.2(3) . . . . ?
N2 N3 C12 C16 -175.2(2) . . . . ?
N2 N3 C12 C13 4.9(4) . . . . ?
N5 N7 C18 N6 0.1(3) . . . . ?
N5 C15 C14 N4 178.2(3) . . . . ?
N9 N10 C20 N8 -1.0(4) . . . . ?
N9 C21 C22 C23 175.7(3) . . . . ?
N7 N5 C17 N6 1.0(3) . . . . ?
N7 N5 C15 C16 18.3(4) . . . . ?
N7 N5 C15 C14 -159.0(3) . . . . ?
C17 N6 C18 N7 0.5(3) . . . . ?
C17 N5 N7 C18 -0.6(3) . . . . ?
C17 N5 C15 C16 -165.2(3) . . . . ?
C17 N5 C15 C14 17.5(5) . . . . ?
N10 N9 C21 C25 -4.0(4) . . . . ?
N10 N9 C21 C22 179.8(3) . . . . ?
N10 N9 C19 N8 -0.2(3) . . . . ?
C18 N6 C17 N5 -0.9(3) . . . . ?
C25 N11 C24 C23 -0.3(5) . . . . ?
C25 C21 C22 C23 -0.5(4) . . . . ?
C21 N9 N10 C20 172.3(3) . . . . ?
C21 N9 C19 N8 -170.9(3) . . . . ?
C24 N11 C25 C21 0.8(5) . . . . ?
C24 C23 C22 C21 1.0(5) . . . . ?
C24 C23 N12A C26A 177.6(11) . . . . ?
C24 C23 N12A N14A -2.7(15) . . . . ?
C24 C23 N12B N14B 158.3(9) . . . . ?
C24 C23 N12B C26B -31.8(17) . . . . ?
C22 C23 C24 N11 -0.7(5) . . . . ?
C22 C23 N12A C26A -14.2(17) . . . . ?
C22 C23 N12A N14A 165.5(10) . . . . ?
C22 C23 N12B N14B -13.8(14) . . . . ?
C22 C23 N12B C26B 156.2(12) . . . . ?
C2 C6 C7 C8 179.9(2) . . . . ?
C2 C6 C5 C4 179.5(2) . . . . ?
C1 C4 C5 C6 -175.3(2) . . . . ?
C16 C15 C14 N4 0.9(5) . . . . ?
C16 C12 C13 N4 0.4(5) . . . . ?
C6 C7 C8 C3 177.6(2) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C7 C6 C5 C4 1.3(4) . . . . ?
C9 C4 C5 C6 0.8(4) . . . . ?
C4 C9 C8 C3 -175.5(2) . . . . ?
C4 C9 C8 C7 1.7(4) . . . . ?
C10 N1 C11 N3 0.0(3) . . . . ?
C5 C6 C7 C8 -1.9(4) . . . . ?
C15 N5 N7 C18 176.4(3) . . . . ?
C15 N5 C17 N6 -175.8(3) . . . . ?
C15 C16 C12 N3 -178.8(2) . . . . ?
C15 C16 C12 C13 1.0(4) . . . . ?
C11 N1 C10 N2 0.3(3) . . . . ?
C11 N3 N2 C10 0.4(3) . . . . ?
C11 N3 C12 C16 9.1(4) . . . . ?
C11 N3 C12 C13 -170.8(3) . . . . ?
C12 N3 N2 C10 -176.0(2) . . . . ?
C12 N3 C11 N1 175.9(2) . . . . ?
C12 C16 C15 N5 -178.9(2) . . . . ?
C12 C16 C15 C14 -1.6(4) . . . . ?
C8 C9 C4 C1 173.6(2) . . . . ?
C8 C9 C4 C5 -2.4(4) . . . . ?
C13 N4 C14 C15 0.5(5) . . . . ?
C20 N8 C19 N9 -0.4(3) . . . . ?
C14 N4 C13 C12 -1.2(5) . . . . ?
C19 N9 N10 C20 0.7(3) . . . . ?
C19 N9 C21 C25 165.7(3) . . . . ?
C19 N9 C21 C22 -10.5(4) . . . . ?
C19 N8 C20 N10 0.9(4) . . . . ?
C26A N13A C27A N14A -0.4(15) . . . . ?
N13B C26B N12B C23 -171.6(12) . . . . ?
N13B C26B N12B N14B -0.3(14) . . . . ?
C27B N14B N12B C23 169.3(10) . . . . ?
C27B N14B N12B C26B -2.7(13) . . . . ?
C27B N13B C26B N12B 3.2(12) . . . . ?
N12A C23 C24 N11 167.9(7) . . . . ?
N12A C23 C22 C21 -166.8(7) . . . . ?
N12A C26A N13A C27A -2.5(12) . . . . ?
N12A N14A C27A N13A 3.1(16) . . . . ?
C26B N13B C27B N14B -5.4(12) . . . . ?
N12B C23 C24 N11 -172.4(6) . . . . ?
N12B C23 C22 C21 173.3(6) . . . . ?
N12B N14B C27B N13B 5.2(13) . . . . ?
N13A C26A N12A C23 -175.5(14) . . . . ?
N13A C26A N12A N14A 4.7(14) . . . . ?
C27A N14A N12A C23 175.6(12) . . . . ?
C27A N14A N12A C26A -4.6(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
