# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2005809'
loop_
_audit_author_name
_audit_author_address
'Xiaoli Hu'
;Changchun University of Science and Technoliogy
China
;
_audit_update_record             
;
2020-05-26 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_audit_creation_date             2019-12-20
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H29 N4 O8 Zn2'
_chemical_formula_sum            'C47 H29 N4 O8 Zn2'
_chemical_formula_weight         908.48
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.797(4)
_cell_length_b                   15.252(6)
_cell_length_c                   16.948(7)
_cell_angle_alpha                75.387(7)
_cell_angle_beta                 73.275(7)
_cell_angle_gamma                85.170(7)
_cell_volume                     2346.5(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1917
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.1494
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.490
_diffrn_reflns_theta_min         1.650
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4654
_reflns_number_total             9632
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         9632
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      0.900
_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)+(0.1204P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1 times of:
  All C(H) groups
2. Restrained distances
 O4-O9_$1
 3.1 with sigma of 0.02
3. Restrained planarity
 N3, C36, N4, C37, C38
 with sigma of 0.1
 C40, C41, C42, C43, C44, C45
 with sigma of 0.1
4. Rigid bond restraints
 N3, C36, N4, C37, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40, C41, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Zn2, N3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Zn2, O9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O4, O9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim N4: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6.a :
 N3(C36,N4,C37,C38,C39), C40(C41,C42,C43,C44,C45)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C32(H32),
  C33(H33), C34(H34), C35(H35), C51(H51), C52(H52), C53(H53), C36(H36),
 C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 -0.13257(7) -0.18666(5) -0.45018(4) 0.0355(2) Uani 1 1 d . . . . .
Zn2 Zn -0.05873(7) 0.00762(5) -0.40608(5) 0.0465(3) Uani 1 1 d . U . . .
C1 C 0.2209(6) -0.2617(4) -0.6309(3) 0.0384(15) Uani 1 1 d . . . . .
C2 C 0.3285(7) -0.2228(4) -0.7003(4) 0.0505(18) Uani 1 1 d . . . . .
H2 H 0.343736 -0.160864 -0.712647 0.050 Uiso 1 1 calc R U . . .
C3 C 0.4150(7) -0.2746(4) -0.7525(4) 0.0511(18) Uani 1 1 d . . . . .
H3 H 0.488502 -0.247155 -0.798533 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3930(6) -0.3653(4) -0.7368(4) 0.0420(16) Uani 1 1 d . . . . .
C5 C 0.2821(6) -0.4047(4) -0.6665(4) 0.0418(16) Uani 1 1 d . . . . .
H5 H 0.265258 -0.466320 -0.655050 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1977(7) -0.3535(4) -0.6142(4) 0.0472(17) Uani 1 1 d . . . . .
H6 H 0.124957 -0.380791 -0.567599 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4863(6) -0.4206(4) -0.7913(3) 0.0350(14) Uani 1 1 d . . . . .
C8 C 0.5331(7) -0.3878(4) -0.8784(4) 0.0451(17) Uani 1 1 d . . . . .
H8 H 0.503477 -0.330387 -0.902661 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6226(6) -0.4381(4) -0.9304(3) 0.0385(15) Uani 1 1 d . . . . .
C10 C 0.6682(7) -0.5215(4) -0.8935(4) 0.0446(17) Uani 1 1 d . . . . .
H10 H 0.732123 -0.554531 -0.927595 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6217(6) -0.5586(4) -0.8063(3) 0.0347(14) Uani 1 1 d . . . . .
C12 C 0.5314(6) -0.5074(4) -0.7565(3) 0.0343(14) Uani 1 1 d . . . . .
H12 H 0.499495 -0.531181 -0.698221 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6678(6) -0.4030(4) -1.0243(3) 0.0367(15) Uani 1 1 d . . . . .
C14 C 0.6790(9) -0.3123(5) -1.0619(4) 0.062(2) Uani 1 1 d . . . . .
H14 H 0.654614 -0.270971 -1.027901 0.062 Uiso 1 1 calc R U . . .
C15 C 0.7246(8) -0.2807(4) -1.1476(4) 0.055(2) Uani 1 1 d . . . . .
H15 H 0.733904 -0.218627 -1.170902 0.055 Uiso 1 1 calc R U . . .
C16 C 0.7568(6) -0.3388(4) -1.1997(3) 0.0327(13) Uani 1 1 d . . . . .
C17 C 0.7405(7) -0.4302(4) -1.1632(4) 0.0456(17) Uani 1 1 d . . . . .
H17 H 0.759386 -0.470899 -1.197821 0.046 Uiso 1 1 calc R U . . .
C18 C 0.6973(7) -0.4621(4) -1.0775(4) 0.0507(18) Uani 1 1 d . . . . .
H18 H 0.687485 -0.524164 -1.054346 0.051 Uiso 1 1 calc R U . . .
C19 C 0.6722(6) -0.6487(4) -0.7681(3) 0.0387(15) Uani 1 1 d . . . . .
C20 C 0.8125(6) -0.6741(4) -0.7850(4) 0.0459(17) Uani 1 1 d . . . . .
H20 H 0.879457 -0.635525 -0.826799 0.046 Uiso 1 1 calc R U . . .
C21 C 0.8573(7) -0.7541(4) -0.7426(4) 0.0458(17) Uani 1 1 d . . . . .
H21 H 0.954123 -0.768364 -0.754601 0.046 Uiso 1 1 calc R U . . .
C22 C 0.7609(6) -0.8145(4) -0.6819(3) 0.0375(15) Uani 1 1 d . . . . .
C23 C 0.6180(6) -0.7924(4) -0.6669(4) 0.0411(15) Uani 1 1 d . . . . .
H23 H 0.550895 -0.833038 -0.627905 0.041 Uiso 1 1 calc R U . . .
C24 C 0.5737(7) -0.7106(4) -0.7094(4) 0.0438(16) Uani 1 1 d . . . . .
H24 H 0.476893 -0.696486 -0.698715 0.044 Uiso 1 1 calc R U . . .
C25 C 0.1309(7) -0.2065(4) -0.5760(4) 0.0431(16) Uani 1 1 d . . . . .
C26 C 0.8105(7) -0.8989(4) -0.6318(4) 0.0458(17) Uani 1 1 d . . . . .
C27 C 0.8007(6) -0.3090(4) -1.2949(3) 0.0348(14) Uani 1 1 d . . . . .
C29 C -0.4564(7) -0.4131(5) -0.5082(4) 0.0423(15) Uani 1 1 d . . . . .
C30 C -0.3556(7) -0.4754(5) -0.5423(4) 0.0487(17) Uani 1 1 d . . . . .
C31 C -0.4014(7) -0.5637(5) -0.5334(4) 0.0463(16) Uani 1 1 d . . . . .
C32 C -0.2996(8) -0.6283(5) -0.5682(4) 0.0533(18) Uani 1 1 d . . . . .
H32 H -0.327601 -0.686496 -0.563749 0.053 Uiso 1 1 calc R U . . .
C33 C -0.1665(8) -0.6029(6) -0.6065(5) 0.059(2) Uani 1 1 d . . . . .
H33 H -0.100418 -0.644590 -0.627659 0.059 Uiso 1 1 calc R U . . .
C34 C -0.1226(8) -0.5165(6) -0.6160(5) 0.068(2) Uani 1 1 d . . . . .
H34 H -0.028536 -0.501193 -0.645212 0.068 Uiso 1 1 calc R U . . .
C35 C -0.2112(7) -0.4532(6) -0.5843(5) 0.060(2) Uani 1 1 d . . . . .
H35 H -0.177887 -0.395971 -0.590038 0.060 Uiso 1 1 calc R U . . .
C51 C -0.3623(9) -0.1848(5) -0.5467(5) 0.065(2) Uani 1 1 d . . . . .
H51 H -0.362325 -0.122833 -0.570580 0.065 Uiso 1 1 calc R U . . .
C52 C -0.4360(10) -0.2452(6) -0.5617(6) 0.076(3) Uani 1 1 d . . . . .
H52 H -0.495260 -0.233674 -0.597346 0.076 Uiso 1 1 calc R U . . .
C53 C -0.3183(6) -0.3118(4) -0.4737(4) 0.0406(15) Uani 1 1 d . . . . .
H53 H -0.282743 -0.357402 -0.436637 0.041 Uiso 1 1 calc R U . . .
N1 N -0.2860(6) -0.2274(4) -0.4907(3) 0.0465(14) Uani 1 1 d . . . . .
N2 N -0.4073(6) -0.3265(4) -0.5147(3) 0.0476(14) Uani 1 1 d . . . . .
O1 O 0.1606(6) -0.1260(4) -0.5910(4) 0.099(2) Uani 1 1 d . U . . .
O2 O 0.0311(4) -0.2430(3) -0.5163(3) 0.0527(13) Uani 1 1 d . . . . .
O3 O 0.9428(4) -0.9077(3) -0.6413(3) 0.0598(14) Uani 1 1 d . . . . .
O4 O 0.7209(4) -0.9551(3) -0.5823(3) 0.0608(14) Uani 1 1 d D . . . .
O5 O 0.8103(5) -0.2232(3) -1.3265(2) 0.0463(11) Uani 1 1 d . . . . .
O6 O 0.8245(5) -0.3642(3) -1.3382(2) 0.0497(12) Uani 1 1 d . . . . .
O7 O -0.2458(5) -0.0502(3) -0.3090(3) 0.0626(14) Uani 1 1 d . . . . .
O9 O -0.1131(4) -0.0564(3) -0.4870(2) 0.0408(8) Uani 1 1 d . U . . .
N3 N -0.0122(11) 0.0604(7) -0.2991(6) 0.150(4) Uani 1 1 d G U . . .
C36 C -0.0503(11) 0.0127(6) -0.2144(6) 0.189(7) Uani 1 1 d G U . . .
H36 H -0.106685 -0.038629 -0.191704 0.189 Uiso 1 1 calc R U . . .
N4 N 0.0110(10) 0.0555(7) -0.1695(5) 0.245(6) Uani 1 1 d G U . . .
C37 C 0.0870(14) 0.1296(8) -0.2266(7) 0.244(6) Uani 1 1 d G U . . .
H37 H 0.138261 0.169908 -0.213494 0.244 Uiso 1 1 calc R U . . .
C38 C 0.0727(14) 0.1326(8) -0.3067(6) 0.245(6) Uani 1 1 d G U . . .
H38 H 0.112732 0.175249 -0.356453 0.245 Uiso 1 1 calc R U . . .
C39 C 0.0030(17) 0.0277(11) -0.0813(7) 0.250(12) Uani 1 1 d G U . . .
C40 C -0.0859(16) 0.0758(10) -0.0302(7) 0.258(12) Uani 1 1 d G U . . .
C41 C -0.1812(16) 0.1491(10) -0.0591(8) 0.248(11) Uani 1 1 d G U . . .
H41 H -0.178554 0.166958 -0.116230 0.248 Uiso 1 1 calc R U . . .
C42 C -0.2806(17) 0.1942(9) 0.0024(10) 0.296(14) Uani 1 1 d G U . . .
H42 H -0.340682 0.240449 -0.015904 0.296 Uiso 1 1 calc R U . . .
C43 C -0.2848(16) 0.1659(10) 0.0928(10) 0.276(13) Uani 1 1 d G U . . .
H43 H -0.347571 0.194356 0.131662 0.276 Uiso 1 1 calc R U . . .
C44 C -0.1895(17) 0.0927(10) 0.1218(7) 0.265(12) Uani 1 1 d G U . . .
H44 H -0.192101 0.074897 0.178929 0.265 Uiso 1 1 calc R U . . .
C45 C -0.0901(17) 0.0476(10) 0.0603(8) 0.227(9) Uani 1 1 d G 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 N1 2.021(6) . ?
Zn1 O2 1.945(4) . ?
Zn1 O5 1.951(4) 1_456 ?
Zn1 O9 1.934(4) . ?
Zn2 Zn2 3.120(2) 2_554 ?
Zn2 O1 1.984(6) 2_554 ?
Zn2 O3 1.969(4) 2_644 ?
Zn2 O7 2.156(5) . ?
Zn2 O9 2.109(4) 2_554 ?
Zn2 O9 2.074(5) . ?
Zn2 N3 2.327(8) . ?
C1 C2 1.374(8) . ?
C1 C6 1.382(8) . ?
C1 C25 1.466(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(9) . ?
C4 C5 1.400(8) . ?
C4 C7 1.476(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(8) . ?
C7 C12 1.398(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(8) . ?
C9 C10 1.369(8) . ?
C9 C13 1.490(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(8) . ?
C11 C12 1.375(7) . ?
C11 C19 1.475(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(8) . ?
C13 C18 1.388(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.360(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.361(8) . ?
C16 C17 1.377(8) . ?
C16 C27 1.503(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.360(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.364(8) . ?
C19 C24 1.392(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.359(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(8) . ?
C22 C23 1.377(8) . ?
C22 C26 1.481(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(8) . ?
C24 H24 0.9300 . ?
C25 O1 1.232(8) . ?
C25 O2 1.237(7) . ?
C26 O3 1.259(7) . ?
C26 O4 1.244(7) . ?
C27 O5 1.283(7) . ?
C27 O6 1.217(7) . ?
C29 C30 1.415(9) . ?
C29 C31 1.398(9) 2_444 ?
C29 N2 1.411(8) . ?
C30 C31 1.413(10) . ?
C30 C35 1.415(9) . ?
C31 C32 1.450(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.320(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.352(10) . ?
C35 H35 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.329(10) . ?
C51 N1 1.377(8) . ?
C52 H52 0.9300 . ?
C52 N2 1.350(9) . ?
C53 H53 0.9300 . ?
C53 N1 1.292(8) . ?
C53 N2 1.324(8) . ?
N3 C36 1.393(5) . ?
N3 C38 1.393(5) . ?
C36 H36 0.9300 . ?
C36 N4 1.394(5) . ?
N4 C37 1.394(5) . ?
N4 C39 1.427(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.394(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.352(18) . ?
C39 C45 1.41(3) 2 ?
C40 C41 1.474(7) . ?
C40 C45 1.474(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.474(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.474(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.474(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.474(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 N1 98.6(2) . . ?
O2 Zn1 O5 120.92(18) . 1_456 ?
O5 Zn1 N1 107.4(2) 1_456 . ?
O9 Zn1 N1 110.48(19) . . ?
O9 Zn1 O2 108.96(17) . . ?
O9 Zn1 O5 109.68(18) . 1_456 ?
O1 Zn2 Zn2 106.59(19) 2_554 2_554 ?
O1 Zn2 O7 86.4(2) 2_554 . ?
O1 Zn2 O9 95.37(19) 2_554 2_554 ?
O1 Zn2 O9 109.5(2) 2_554 . ?
O1 Zn2 N3 74.9(3) 2_554 . ?
O3 Zn2 Zn2 96.18(15) 2_644 2_554 ?
O3 Zn2 O1 153.2(3) 2_644 2_554 ?
O3 Zn2 O7 89.50(19) 2_644 . ?
O3 Zn2 O9 92.47(16) 2_644 2_554 ?
O3 Zn2 O9 96.8(2) 2_644 . ?
O3 Zn2 N3 78.3(3) 2_644 . ?
O7 Zn2 Zn2 130.37(15) . 2_554 ?
O7 Zn2 N3 84.6(3) . . ?
O9 Zn2 Zn2 42.19(10) . 2_554 ?
O9 Zn2 Zn2 41.34(12) 2_554 2_554 ?
O9 Zn2 O7 171.66(19) 2_554 . ?
O9 Zn2 O7 88.19(18) . . ?
O9 Zn2 O9 83.53(17) . 2_554 ?
O9 Zn2 N3 103.7(3) 2_554 . ?
O9 Zn2 N3 171.3(3) . . ?
N3 Zn2 Zn2 144.8(3) . 2_554 ?
C2 C1 C6 118.9(5) . . ?
C2 C1 C25 120.6(6) . . ?
C6 C1 C25 120.5(5) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.1(6) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 118.3(5) . . ?
C3 C4 C7 120.6(5) . . ?
C5 C4 C7 121.1(6) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.1(6) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C4 121.1(5) . . ?
C8 C7 C12 117.9(5) . . ?
C12 C7 C4 121.0(5) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.9(5) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C13 121.2(5) . . ?
C10 C9 C8 118.3(5) . . ?
C10 C9 C13 120.5(5) . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.0(5) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C19 121.0(5) . . ?
C12 C11 C10 118.2(5) . . ?
C12 C11 C19 120.8(5) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.6(5) . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C9 122.2(5) . . ?
C14 C13 C18 117.1(5) . . ?
C18 C13 C9 120.6(6) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(6) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(6) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 118.2(5) . . ?
C15 C16 C27 123.9(6) . . ?
C17 C16 C27 117.9(5) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(6) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.7(6) . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C11 123.3(5) . . ?
C20 C19 C24 117.6(5) . . ?
C24 C19 C11 119.1(5) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.9(6) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(6) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C26 120.8(5) . . ?
C23 C22 C21 118.2(5) . . ?
C23 C22 C26 121.0(5) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(6) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
O1 C25 C1 118.0(6) . . ?
O1 C25 O2 123.2(6) . . ?
O2 C25 C1 118.8(6) . . ?
O3 C26 C22 116.7(5) . . ?
O4 C26 C22 119.1(5) . . ?
O4 C26 O3 124.3(6) . . ?
O5 C27 C16 116.0(5) . . ?
O6 C27 C16 120.9(5) . . ?
O6 C27 O5 123.0(5) . . ?
C31 C29 C30 122.0(6) 2_444 . ?
C31 C29 N2 120.4(6) 2_444 . ?
N2 C29 C30 117.5(6) . . ?
C31 C30 C29 118.4(6) . . ?
C31 C30 C35 118.8(7) . . ?
C35 C30 C29 122.8(7) . . ?
C29 C31 C30 119.5(6) 2_444 . ?
C29 C31 C32 121.4(7) 2_444 . ?
C30 C31 C32 119.1(7) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.8(8) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.0(7) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 H34 118.8 . . ?
C35 C34 C33 122.4(7) . . ?
C35 C34 H34 118.8 . . ?
C30 C35 H35 120.6 . . ?
C34 C35 C30 118.9(8) . . ?
C34 C35 H35 120.6 . . ?
C52 C51 H51 124.9 . . ?
C52 C51 N1 110.2(7) . . ?
N1 C51 H51 124.9 . . ?
C51 C52 H52 126.9 . . ?
C51 C52 N2 106.1(7) . . ?
N2 C52 H52 126.9 . . ?
N1 C53 H53 123.6 . . ?
N1 C53 N2 112.9(6) . . ?
N2 C53 H53 123.6 . . ?
C51 N1 Zn1 133.8(5) . . ?
C53 N1 Zn1 121.7(5) . . ?
C53 N1 C51 103.9(6) . . ?
C52 N2 C29 129.4(6) . . ?
C53 N2 C29 123.8(6) . . ?
C53 N2 C52 106.8(6) . . ?
C25 O1 Zn2 138.1(5) . 2_554 ?
C25 O2 Zn1 128.9(4) . . ?
C26 O3 Zn2 131.7(4) . 2_644 ?
C27 O5 Zn1 115.1(4) . 1_654 ?
Zn1 O9 Zn2 116.14(19) . 2_554 ?
Zn1 O9 Zn2 116.74(18) . . ?
Zn2 O9 Zn2 96.47(17) . 2_554 ?
C36 N3 Zn2 122.6(6) . . ?
C38 N3 Zn2 128.7(6) . . ?
C38 N3 C36 108.0 . . ?
N3 C36 H36 126.0 . . ?
N3 C36 N4 108.0 . . ?
N4 C36 H36 126.0 . . ?
C36 N4 C39 126.8 . . ?
C37 N4 C36 108.0 . . ?
C37 N4 C39 125.2 . . ?
N4 C37 H37 126.0 . . ?
C38 C37 N4 108.0 . . ?
C38 C37 H37 126.0 . . ?
N3 C38 C37 108.0 . . ?
N3 C38 H38 126.0 . . ?
C37 C38 H38 126.0 . . ?
C40 C39 N4 116.7(10) . . ?
C40 C39 C45 129.2(12) . 2 ?
C45 C39 N4 114.0(12) 2 . ?
C39 C40 C41 123.9(11) . . ?
C39 C40 C45 116.0(11) . . ?
C41 C40 C45 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C39 C45 C40 114.7(13) 2 . ?
C39 C45 C44 125.0(13) 2 . ?
C44 C45 C40 120.0 . . ?

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
Zn2 N3 C36 N4 171.3(7) . . . . ?
Zn2 N3 C38 C37 -170.6(8) . . . . ?
C1 C2 C3 C4 1.3(11) . . . . ?
C1 C25 O1 Zn2 138.9(6) . . . 2_554 ?
C1 C25 O2 Zn1 -163.5(4) . . . . ?
C2 C1 C6 C5 0.3(10) . . . . ?
C2 C1 C25 O1 -4.5(11) . . . . ?
C2 C1 C25 O2 176.8(6) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C2 C3 C4 C7 -179.0(6) . . . . ?
C3 C4 C5 C6 -0.4(10) . . . . ?
C3 C4 C7 C8 -40.0(10) . . . . ?
C3 C4 C7 C12 139.5(7) . . . . ?
C4 C5 C6 C1 0.5(10) . . . . ?
C4 C7 C8 C9 178.9(6) . . . . ?
C4 C7 C12 C11 -178.1(6) . . . . ?
C5 C4 C7 C8 141.6(7) . . . . ?
C5 C4 C7 C12 -38.9(9) . . . . ?
C6 C1 C2 C3 -1.2(11) . . . . ?
C6 C1 C25 O1 176.3(7) . . . . ?
C6 C1 C25 O2 -2.4(10) . . . . ?
C7 C4 C5 C6 178.1(6) . . . . ?
C7 C8 C9 C10 -1.7(11) . . . . ?
C7 C8 C9 C13 177.9(6) . . . . ?
C8 C7 C12 C11 1.4(10) . . . . ?
C8 C9 C10 C11 3.2(11) . . . . ?
C8 C9 C13 C14 28.7(10) . . . . ?
C8 C9 C13 C18 -149.7(7) . . . . ?
C9 C10 C11 C12 -2.4(10) . . . . ?
C9 C10 C11 C19 179.9(6) . . . . ?
C9 C13 C14 C15 177.9(7) . . . . ?
C9 C13 C18 C17 -179.1(6) . . . . ?
C10 C9 C13 C14 -151.8(7) . . . . ?
C10 C9 C13 C18 29.8(10) . . . . ?
C10 C11 C12 C7 0.1(10) . . . . ?
C10 C11 C19 C20 48.7(10) . . . . ?
C10 C11 C19 C24 -133.7(7) . . . . ?
C11 C19 C20 C21 173.3(6) . . . . ?
C11 C19 C24 C23 -174.4(6) . . . . ?
C12 C7 C8 C9 -0.6(10) . . . . ?
C12 C11 C19 C20 -128.9(7) . . . . ?
C12 C11 C19 C24 48.7(9) . . . . ?
C13 C9 C10 C11 -176.3(6) . . . . ?
C13 C14 C15 C16 2.2(13) . . . . ?
C14 C13 C18 C17 2.4(10) . . . . ?
C14 C15 C16 C17 0.6(11) . . . . ?
C14 C15 C16 C27 176.8(7) . . . . ?
C15 C16 C17 C18 -1.8(10) . . . . ?
C15 C16 C27 O5 1.7(9) . . . . ?
C15 C16 C27 O6 -178.0(6) . . . . ?
C16 C17 C18 C13 0.3(11) . . . . ?
C16 C27 O5 Zn1 -180.0(4) . . . 1_654 ?
C17 C16 C27 O5 177.9(5) . . . . ?
C17 C16 C27 O6 -1.8(9) . . . . ?
C18 C13 C14 C15 -3.6(11) . . . . ?
C19 C11 C12 C7 177.7(6) . . . . ?
C19 C20 C21 C22 2.0(11) . . . . ?
C20 C19 C24 C23 3.3(10) . . . . ?
C20 C21 C22 C23 1.4(10) . . . . ?
C20 C21 C22 C26 -175.9(7) . . . . ?
C21 C22 C23 C24 -2.4(10) . . . . ?
C21 C22 C26 O3 6.9(10) . . . . ?
C21 C22 C26 O4 -174.5(7) . . . . ?
C22 C23 C24 C19 0.0(10) . . . . ?
C22 C26 O3 Zn2 -176.8(4) . . . 2_644 ?
C23 C22 C26 O3 -170.4(6) . . . . ?
C23 C22 C26 O4 8.2(10) . . . . ?
C24 C19 C20 C21 -4.3(10) . . . . ?
C25 C1 C2 C3 179.6(7) . . . . ?
C25 C1 C6 C5 179.5(6) . . . . ?
C26 C22 C23 C24 175.0(6) . . . . ?
C27 C16 C17 C18 -178.2(6) . . . . ?
C29 C30 C31 C29 0.2(10) . . . 2_444 ?
C29 C30 C31 C32 179.7(6) . . . . ?
C29 C30 C35 C34 -179.1(7) . . . . ?
C29 C31 C32 C33 -179.6(6) 2_444 . . . ?
C30 C29 N2 C52 111.5(8) . . . . ?
C30 C29 N2 C53 -67.4(8) . . . . ?
C30 C31 C32 C33 0.8(10) . . . . ?
C31 C29 C30 C31 -0.2(10) 2_444 . . . ?
C31 C29 C30 C35 -179.7(6) 2_444 . . . ?
C31 C29 N2 C52 -70.8(9) 2_444 . . . ?
C31 C29 N2 C53 110.2(7) 2_444 . . . ?
C31 C30 C35 C34 1.3(10) . . . . ?
C31 C32 C33 C34 -1.6(11) . . . . ?
C32 C33 C34 C35 2.4(13) . . . . ?
C33 C34 C35 C30 -2.1(12) . . . . ?
C35 C30 C31 C29 179.8(6) . . . 2_444 ?
C35 C30 C31 C32 -0.7(9) . . . . ?
C51 C52 N2 C29 -179.1(7) . . . . ?
C51 C52 N2 C53 0.0(9) . . . . ?
C52 C51 N1 Zn1 170.2(6) . . . . ?
C52 C51 N1 C53 -0.6(8) . . . . ?
N1 C51 C52 N2 0.4(10) . . . . ?
N1 C53 N2 C29 178.7(5) . . . . ?
N1 C53 N2 C52 -0.4(8) . . . . ?
N2 C29 C30 C31 177.4(6) . . . . ?
N2 C29 C30 C35 -2.2(9) . . . . ?
N2 C53 N1 Zn1 -171.6(4) . . . . ?
N2 C53 N1 C51 0.6(7) . . . . ?
O1 C25 O2 Zn1 17.9(11) . . . . ?
O2 C25 O1 Zn2 -42.5(13) . . . 2_554 ?
O4 C26 O3 Zn2 4.8(12) . . . 2_644 ?
O6 C27 O5 Zn1 -0.3(8) . . . 1_654 ?
N3 C36 N4 C37 0.0 . . . . ?
N3 C36 N4 C39 -178.0 . . . . ?
C36 N3 C38 C37 0.0 . . . . ?
C36 N4 C37 C38 0.0 . . . . ?
C36 N4 C39 C40 -104.6(14) . . . . ?
C36 N4 C39 C45 75(2) . . . 2 ?
N4 C37 C38 N3 0.0 . . . . ?
N4 C39 C40 C41 5.0(17) . . . . ?
N4 C39 C40 C45 -178.5(7) . . . . ?
C37 N4 C39 C40 77.8(14) . . . . ?
C37 N4 C39 C45 -103(2) . . . 2 ?
C38 N3 C36 N4 0.0 . . . . ?
C39 N4 C37 C38 178.0 . . . . ?
C39 C40 C41 C42 176.3(17) . . . . ?
C39 C40 C45 C39 -2(3) . . . 2 ?
C39 C40 C45 C44 -176.6(15) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C40 C45 C39 175(2) . . . 2 ?
C41 C40 C45 C44 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 -0.1 . . . . ?
C43 C44 C45 C39 -174(2) . . . 2 ?
C43 C44 C45 C40 0.0 . . . . ?
C45 C39 C40 C41 -175(3) 2 . . . ?
C45 C39 C40 C45 2(2) 2 . . . ?
C45 C40 C41 C42 0.0 . . . . ?

_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
_database_code_depnum_ccdc_archive 'CCDC 2005810'
loop_
_audit_author_name
_audit_author_address
'Xiaoli Hu'
;Changchun University of Science and Technoliogy
China
;
_audit_update_record             
;
2020-05-26 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_audit_creation_date             2019-12-20
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H44 Cd2 N4 Na O12'
_chemical_formula_sum            'C74 H44 Cd2 N4 Na O12'
_chemical_formula_weight         1428.92
_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'
Na Na 0.0362 0.0249 '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                   32.143(4)
_cell_length_b                   10.3824(10)
_cell_length_c                   32.772(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.790(4)
_cell_angle_gamma                90
_cell_volume                     9847.4(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6342
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2876
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            35950
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.405
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_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                7238
_reflns_number_total             12324
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         2.505
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         12324
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      0.969
_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)+(0.1375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2190
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O5(0.5) O6(0.5) O7(0.5) O8(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C10(H10), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19),
 C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cd01 Cd 0.09937(2) 0.73165(3) 0.49616(2) 0.03894(13) Uani 1 1 d . . . . .
O1 O 0.16792(14) 1.3079(4) 0.06944(13) 0.0620(10) Uani 1 1 d . . . . .
O2 O 0.11362(14) 1.1745(5) 0.06376(12) 0.0702(12) Uani 1 1 d . . . . .
N1 N 0.12056(15) 0.5391(5) 0.47985(16) 0.0594(12) Uani 1 1 d . . . . .
N2 N 0.16695(16) 0.3853(5) 0.48029(18) 0.0658(13) Uani 1 1 d . . . . .
C1 C 0.28136(16) 1.1067(5) 0.37464(16) 0.0444(11) Uani 1 1 d . . . . .
H1 H 0.295244 1.095583 0.405912 0.053 Uiso 1 1 calc R U . . .
C2 C 0.30784(14) 1.1453(4) 0.35223(15) 0.0395(10) Uani 1 1 d . . . . .
C3 C 0.23429(15) 1.0853(5) 0.34985(15) 0.0452(11) Uani 1 1 d . . . . .
C4 C 0.17429(16) 1.2067(5) 0.13774(15) 0.0446(11) Uani 1 1 d . . . . .
C5 C 0.21711(16) 1.1666(5) 0.23121(16) 0.0469(11) Uani 1 1 d . . . . .
C6 C 0.15085(18) 1.2327(5) 0.08780(16) 0.0462(11) Uani 1 1 d . . . . .
C7 C 0.20537(16) 1.0501(5) 0.37418(15) 0.0465(12) Uani 1 1 d . . . . .
C8 C 0.28657(15) 1.1637(5) 0.30618(16) 0.0466(12) Uani 1 1 d . . . . .
H8 H 0.304215 1.187925 0.291281 0.056 Uiso 1 1 calc R U . . .
C9 C 0.23789(16) 1.1463(5) 0.28064(15) 0.0449(11) Uani 1 1 d . . . . .
O3 O 0.1362(2) 0.8429(6) 0.46634(18) 0.0980(17) Uani 1 1 d . . . . .
C10 C 0.21368(15) 1.1079(5) 0.30422(15) 0.0461(11) Uani 1 1 d . . . . .
H10 H 0.181899 1.096660 0.288462 0.055 Uiso 1 1 calc R U . . .
C11 C 0.45366(16) 1.1969(5) 0.42792(17) 0.0491(12) Uani 1 1 d . . . . .
C12 C 0.35858(14) 1.1642(5) 0.37890(16) 0.0426(11) Uani 1 1 d . . . . .
C13 C 0.15474(17) 0.9799(6) 0.42050(19) 0.0572(15) Uani 1 1 d . . . . .
C14 C 0.22068(18) 0.9531(6) 0.40612(16) 0.0561(14) Uani 1 1 d . . . . .
H14 H 0.248380 0.911636 0.412059 0.067 Uiso 1 1 calc R U . . .
C15 C 0.16327(18) 0.5022(5) 0.49420(16) 0.0488(12) Uani 1 1 d . . . . .
H15 H 0.188484 0.552672 0.512305 0.059 Uiso 1 1 calc R U . . .
O4 O 0.0930(2) 1.0154(5) 0.4415(2) 0.1052(19) Uani 1 1 d . . . . .
C16 C 0.38434(15) 1.0871(5) 0.41659(16) 0.0467(11) Uani 1 1 d . . . . .
H16 H 0.369586 1.023211 0.425320 0.056 Uiso 1 1 calc R U . . .
C17 C 0.43014(16) 1.1044(5) 0.44030(18) 0.0573(15) Uani 1 1 d . . . . .
H17 H 0.446421 1.053248 0.465572 0.069 Uiso 1 1 calc R U . . .
C18 C 0.50549(18) 1.2138(6) 0.4550(2) 0.0551(14) Uani 1 1 d . . . . .
C19 C 0.23084(19) 1.2584(5) 0.21181(18) 0.0573(15) Uani 1 1 d . . . . .
H19 H 0.255724 1.309731 0.230068 0.069 Uiso 1 1 calc R U . . .
C20 C 0.2607(2) 0.1406(6) 0.5277(2) 0.0660(16) Uani 1 1 d . . . . .
C21 C 0.2195(2) 0.2072(5) 0.5181(2) 0.0574(14) Uani 1 1 d . . . . .
C22 C 0.2096(2) 1.2820(6) 0.16495(16) 0.0568(14) Uani 1 1 d . . . . .
H22 H 0.219841 1.348993 0.152814 0.068 Uiso 1 1 calc R U . . .
C23 C 0.1282(2) 0.9408(7) 0.4462(2) 0.0675(17) Uani 1 1 d . . . . .
C24 C 0.20889(19) 0.3157(6) 0.4911(2) 0.0625(15) Uani 1 1 d . . . . .
C25 C 0.15865(19) 1.1105(6) 0.15661(17) 0.0619(15) Uani 1 1 d . . . . .
H25 H 0.133270 1.060859 0.138346 0.074 Uiso 1 1 calc R U . . .
C26 C 0.16468(19) 1.1083(6) 0.3652(2) 0.0631(15) Uani 1 1 d . . . . .
H26 H 0.153427 1.171654 0.343007 0.076 Uiso 1 1 calc R U . . .
C27 C 0.38196(18) 1.2534(5) 0.3663(2) 0.0639(17) Uani 1 1 d . . . . .
H27 H 0.366083 1.303098 0.340497 0.077 Uiso 1 1 calc R U . . .
C28 C 0.18105(19) 1.0879(6) 0.20324(16) 0.0654(17) Uani 1 1 d . . . . .
H28 H 0.171715 1.019615 0.215655 0.079 Uiso 1 1 calc R U . . .
C29 C 0.1391(2) 1.0737(7) 0.3894(2) 0.0767(19) Uani 1 1 d . . . . .
H29 H 0.111593 1.115887 0.383780 0.092 Uiso 1 1 calc R U . . .
O5 O 0.5276(3) 1.1168(10) 0.4697(4) 0.059(2) Uani 0.5 1 d . . P A 1
C30 C 0.1951(2) 0.9152(7) 0.4301(2) 0.0711(17) Uani 1 1 d . . . . .
H30 H 0.205301 0.849227 0.451356 0.085 Uiso 1 1 calc R U . . .
C31 C 0.4290(2) 1.2706(7) 0.3914(3) 0.083(2) Uani 1 1 d . . . . .
H31 H 0.444036 1.334313 0.382868 0.100 Uiso 1 1 calc R U . . .
C32 C 0.0950(2) 0.4366(7) 0.4562(3) 0.092(3) Uani 1 1 d . . . B 1
H32 H 0.062901 0.436084 0.441742 0.110 Uiso 1 1 calc R U . B 1
C33 C 0.2682(3) 0.0308(8) 0.5578(3) 0.100(3) Uani 1 1 d . . . . .
H33 H 0.296703 -0.009882 0.567343 0.119 Uiso 1 1 calc R U . . .
O6 O 0.5260(2) 1.2826(10) 0.4380(4) 0.072(3) Uani 0.5 1 d . . P A 2
C34 C 0.1893(3) 0.1603(7) 0.5366(3) 0.082(2) Uani 1 1 d . . . . .
H34 H 0.161746 0.203899 0.529630 0.098 Uiso 1 1 calc R U . . .
C35 C 0.2423(4) -0.0148(8) 0.5720(3) 0.113(3) Uani 1 1 d . . . . .
H35 H 0.249207 -0.092194 0.587862 0.136 Uiso 1 1 calc R U . . .
C36 C 0.1216(3) 0.3355(8) 0.4562(3) 0.093(2) Uani 1 1 d . U . B 1
H36 H 0.112414 0.254152 0.443563 0.112 Uiso 1 1 calc R U . B 1
O7 O 0.5207(3) 1.3320(9) 0.4670(3) 0.065(2) Uani 0.5 1 d . . P A 1
C37 C 0.1990(4) 0.0567(9) 0.5633(4) 0.127(4) Uani 1 1 d . . . . .
H37 H 0.179601 0.030246 0.575965 0.152 Uiso 1 1 calc R U . . .
O8 O 0.5270(3) 1.1589(12) 0.4912(4) 0.077(3) Uani 0.5 1 d . . P A 2
Na1 Na 0.500000 1.500000 0.500000 0.0227(4) Uani 1 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 O1 2.487(4) 6_576 ?
Cd01 O2 2.277(4) 6_576 ?
Cd01 N1 2.250(4) . ?
Cd01 C6 2.751(5) 6_576 ?
Cd01 O3 2.167(5) . ?
Cd01 C18 2.723(5) 3_445 ?
Cd01 O5 2.400(10) 3_445 ?
Cd01 O6 2.358(8) 3_445 ?
Cd01 O7 2.507(8) 3_445 ?
Cd01 O8 2.384(11) 3_445 ?
O1 C6 1.249(6) . ?
O2 C6 1.264(6) . ?
N1 C15 1.300(6) . ?
N1 C32 1.362(8) . ?
N2 C15 1.320(6) . ?
N2 C24 1.432(7) . ?
N2 C36 1.420(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.403(6) . ?
C1 C3 1.389(6) . ?
C2 C8 1.372(6) . ?
C2 C12 1.491(6) . ?
C3 C7 1.510(6) . ?
C3 C10 1.367(6) . ?
C4 C6 1.499(6) . ?
C4 C22 1.346(7) . ?
C4 C25 1.380(7) . ?
C5 C9 1.474(6) . ?
C5 C19 1.324(7) . ?
C5 C28 1.388(7) . ?
C7 C14 1.380(7) . ?
C7 C26 1.352(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.429(6) . ?
C9 C10 1.373(6) . ?
O3 C23 1.178(8) . ?
C10 H10 0.9300 . ?
C11 C17 1.387(7) . ?
C11 C18 1.519(7) . ?
C11 C31 1.350(7) . ?
C12 C16 1.401(6) . ?
C12 C27 1.365(6) . ?
C13 C23 1.493(7) . ?
C13 C29 1.340(9) . ?
C13 C30 1.371(8) . ?
C14 H14 0.9300 . ?
C14 C30 1.416(7) . ?
C15 H15 0.9300 . ?
O4 C23 1.324(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.345(6) . ?
C17 H17 0.9300 . ?
C18 O5 1.206(11) . ?
C18 O6 1.255(10) . ?
C18 O7 1.317(11) . ?
C18 O8 1.225(12) . ?
C19 H19 0.9300 . ?
C19 C22 1.404(7) . ?
C20 C21 1.403(8) . ?
C20 C24 1.438(9) 7_556 ?
C20 C33 1.456(10) . ?
C21 C24 1.382(9) . ?
C21 C34 1.433(9) . ?
C22 H22 0.9300 . ?
C25 H25 0.9300 . ?
C25 C28 1.397(7) . ?
C26 H26 0.9300 . ?
C26 C29 1.414(7) . ?
C27 H27 0.9300 . ?
C27 C31 1.384(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C36 1.353(9) . ?
C33 H33 0.9300 . ?
C33 C35 1.214(11) . ?
C34 H34 0.9300 . ?
C34 C37 1.335(11) . ?
C35 H35 0.9300 . ?
C35 C37 1.490(12) . ?
C36 H36 0.9300 . ?
O7 Na1 2.298(10) . ?
C37 H37 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 Cd01 C6 26.98(14) 6_576 6_576 ?
O1 Cd01 C18 142.42(16) 6_576 3_445 ?
O1 Cd01 O7 139.4(3) 6_576 3_445 ?
O2 Cd01 O1 54.02(13) 6_576 6_576 ?
O2 Cd01 C6 27.07(15) 6_576 6_576 ?
O2 Cd01 C18 102.82(17) 6_576 3_445 ?
O2 Cd01 O5 108.6(3) 6_576 3_445 ?
O2 Cd01 O6 113.4(3) 6_576 3_445 ?
O2 Cd01 O7 86.3(3) 6_576 3_445 ?
O2 Cd01 O8 88.8(3) 6_576 3_445 ?
N1 Cd01 O1 81.38(15) . 6_576 ?
N1 Cd01 O2 131.14(17) . 6_576 ?
N1 Cd01 C6 106.16(16) . 6_576 ?
N1 Cd01 C18 101.93(18) . 3_445 ?
N1 Cd01 O5 79.4(3) . 3_445 ?
N1 Cd01 O6 107.9(3) . 3_445 ?
N1 Cd01 O7 129.6(3) . 3_445 ?
N1 Cd01 O8 95.2(3) . 3_445 ?
O3 Cd01 O1 95.47(19) . 6_576 ?
O3 Cd01 O2 107.00(18) . 6_576 ?
O3 Cd01 N1 94.9(2) . . ?
O3 Cd01 C6 103.50(18) . 6_576 ?
O3 Cd01 C18 121.1(2) . 3_445 ?
O3 Cd01 O5 136.9(3) . 3_445 ?
O3 Cd01 O6 93.8(3) . 3_445 ?
O3 Cd01 O7 105.3(3) . 3_445 ?
O3 Cd01 O8 147.9(3) . 3_445 ?
C18 Cd01 C6 124.10(17) 3_445 6_576 ?
O5 Cd01 O1 125.1(3) 3_445 6_576 ?
O5 Cd01 C6 119.2(3) 3_445 6_576 ?
O5 Cd01 C18 26.3(3) 3_445 3_445 ?
O5 Cd01 O7 54.4(3) 3_445 3_445 ?
O6 Cd01 O8 54.1(3) 3_445 3_445 ?
O7 Cd01 C6 112.8(3) 3_445 6_576 ?
O7 Cd01 C18 28.8(2) 3_445 3_445 ?
C6 O1 Cd01 88.4(3) . 6_575 ?
C6 O2 Cd01 97.9(3) . 6_575 ?
C15 N1 Cd01 123.9(4) . . ?
C15 N1 C32 104.8(5) . . ?
C32 N1 Cd01 131.3(4) . . ?
C15 N2 C24 126.5(5) . . ?
C15 N2 C36 107.6(5) . . ?
C36 N2 C24 125.6(5) . . ?
C2 C1 H1 120.2 . . ?
C3 C1 H1 120.2 . . ?
C3 C1 C2 119.6(4) . . ?
C1 C2 C12 119.3(4) . . ?
C8 C2 C1 119.3(4) . . ?
C8 C2 C12 121.4(4) . . ?
C1 C3 C7 119.6(4) . . ?
C10 C3 C1 119.9(4) . . ?
C10 C3 C7 120.2(4) . . ?
C22 C4 C6 119.8(4) . . ?
C22 C4 C25 119.3(4) . . ?
C25 C4 C6 120.8(5) . . ?
C19 C5 C9 123.0(4) . . ?
C19 C5 C28 117.6(5) . . ?
C28 C5 C9 119.4(4) . . ?
O1 C6 Cd01 64.6(3) . 6_575 ?
O1 C6 O2 119.6(4) . . ?
O1 C6 C4 121.4(5) . . ?
O2 C6 Cd01 55.1(3) . 6_575 ?
O2 C6 C4 119.0(5) . . ?
C4 C6 Cd01 173.8(4) . 6_575 ?
C14 C7 C3 118.6(4) . . ?
C26 C7 C3 122.5(5) . . ?
C26 C7 C14 118.9(4) . . ?
C2 C8 H8 119.3 . . ?
C2 C8 C9 121.4(4) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C5 118.9(4) . . ?
C10 C9 C5 124.3(4) . . ?
C10 C9 C8 116.8(4) . . ?
C23 O3 Cd01 133.1(5) . . ?
C3 C10 C9 122.8(4) . . ?
C3 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C17 C11 C18 120.6(4) . . ?
C31 C11 C17 117.9(5) . . ?
C31 C11 C18 121.5(5) . . ?
C16 C12 C2 121.2(4) . . ?
C27 C12 C2 121.2(4) . . ?
C27 C12 C16 117.6(4) . . ?
C29 C13 C23 120.6(6) . . ?
C29 C13 C30 122.3(5) . . ?
C30 C13 C23 117.1(6) . . ?
C7 C14 H14 119.3 . . ?
C7 C14 C30 121.4(5) . . ?
C30 C14 H14 119.3 . . ?
N1 C15 N2 112.7(5) . . ?
N1 C15 H15 123.7 . . ?
N2 C15 H15 123.7 . . ?
C12 C16 H16 119.6 . . ?
C17 C16 C12 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C11 C17 H17 119.3 . . ?
C16 C17 C11 121.5(5) . . ?
C16 C17 H17 119.3 . . ?
C11 C18 Cd01 174.0(4) . 3 ?
O5 C18 Cd01 61.7(5) . 3 ?
O5 C18 C11 116.2(7) . . ?
O5 C18 O7 125.6(7) . . ?
O6 C18 C11 117.5(6) . . ?
O7 C18 Cd01 66.4(4) . 3 ?
O7 C18 C11 117.0(6) . . ?
O8 C18 C11 121.7(7) . . ?
O8 C18 O6 120.8(8) . . ?
C5 C19 H19 118.5 . . ?
C5 C19 C22 123.1(5) . . ?
C22 C19 H19 118.5 . . ?
C21 C20 C24 120.0(6) . 7_556 ?
C21 C20 C33 113.6(6) . . ?
C24 C20 C33 126.3(6) 7_556 . ?
C20 C21 C34 119.0(6) . . ?
C24 C21 C20 119.4(6) . . ?
C24 C21 C34 121.7(6) . . ?
C4 C22 C19 119.5(5) . . ?
C4 C22 H22 120.3 . . ?
C19 C22 H22 120.3 . . ?
O3 C23 C13 120.8(7) . . ?
O3 C23 O4 122.5(6) . . ?
O4 C23 C13 116.4(6) . . ?
N2 C24 C20 118.6(6) . 7_556 ?
C21 C24 N2 120.8(6) . . ?
C21 C24 C20 120.6(5) . 7_556 ?
C4 C25 H25 120.1 . . ?
C4 C25 C28 119.8(5) . . ?
C28 C25 H25 120.1 . . ?
C7 C26 H26 119.7 . . ?
C7 C26 C29 120.6(6) . . ?
C29 C26 H26 119.7 . . ?
C12 C27 H27 119.6 . . ?
C12 C27 C31 120.7(5) . . ?
C31 C27 H27 119.6 . . ?
C5 C28 C25 120.6(5) . . ?
C5 C28 H28 119.7 . . ?
C25 C28 H28 119.7 . . ?
C13 C29 C26 119.6(6) . . ?
C13 C29 H29 120.2 . . ?
C26 C29 H29 120.2 . . ?
C18 O5 Cd01 92.0(7) . 3 ?
C13 C30 C14 117.2(6) . . ?
C13 C30 H30 121.4 . . ?
C14 C30 H30 121.4 . . ?
C11 C31 C27 121.5(5) . . ?
C11 C31 H31 119.3 . . ?
C27 C31 H31 119.3 . . ?
N1 C32 H32 123.7 . . ?
C36 C32 N1 112.5(6) . . ?
C36 C32 H32 123.7 . . ?
C20 C33 H33 115.7 . . ?
C35 C33 C20 128.6(8) . . ?
C35 C33 H33 115.7 . . ?
C18 O6 Cd01 92.7(5) . 3 ?
C21 C34 H34 118.6 . . ?
C37 C34 C21 122.7(8) . . ?
C37 C34 H34 118.6 . . ?
C33 C35 H35 120.9 . . ?
C33 C35 C37 118.1(8) . . ?
C37 C35 H35 120.9 . . ?
N2 C36 H36 128.9 . . ?
C32 C36 N2 102.3(6) . . ?
C32 C36 H36 128.9 . . ?
C18 O7 Cd01 84.8(5) . 3 ?
C18 O7 Na1 134.6(6) . . ?
Na1 O7 Cd01 125.9(4) . 3 ?
C34 C37 C35 117.4(8) . . ?
C34 C37 H37 121.3 . . ?
C35 C37 H37 121.3 . . ?
C18 O8 Cd01 92.3(7) . 3 ?
O7 Na1 O7 180.0(4) . 5_686 ?

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
Cd01 O1 C6 O2 3.6(5) 6_575 . . . ?
Cd01 O1 C6 C4 -178.2(5) 6_575 . . . ?
Cd01 O2 C6 O1 -4.0(6) 6_575 . . . ?
Cd01 O2 C6 C4 177.8(4) 6_575 . . . ?
Cd01 N1 C15 N2 179.8(4) . . . . ?
Cd01 N1 C32 C36 -176.8(5) . . . . ?
Cd01 O3 C23 C13 -165.9(4) . . . . ?
Cd01 O3 C23 O4 7.6(11) . . . . ?
Cd01 C18 O7 Na1 -137.5(9) 3 . . . ?
N1 C32 C36 N2 -2.7(10) . . . . ?
C1 C2 C8 C9 1.0(8) . . . . ?
C1 C2 C12 C16 34.2(7) . . . . ?
C1 C2 C12 C27 -148.8(6) . . . . ?
C1 C3 C7 C14 -48.9(7) . . . . ?
C1 C3 C7 C26 132.4(6) . . . . ?
C1 C3 C10 C9 2.9(8) . . . . ?
C2 C1 C3 C7 -177.1(5) . . . . ?
C2 C1 C3 C10 -3.2(8) . . . . ?
C2 C8 C9 C5 -179.6(5) . . . . ?
C2 C8 C9 C10 -1.3(8) . . . . ?
C2 C12 C16 C17 179.6(5) . . . . ?
C2 C12 C27 C31 179.7(6) . . . . ?
C3 C1 C2 C8 1.3(7) . . . . ?
C3 C1 C2 C12 -178.2(5) . . . . ?
C3 C7 C14 C30 -179.8(5) . . . . ?
C3 C7 C26 C29 -178.9(5) . . . . ?
C4 C25 C28 C5 4.1(10) . . . . ?
C5 C9 C10 C3 177.5(5) . . . . ?
C5 C19 C22 C4 -1.7(10) . . . . ?
C6 C4 C22 C19 178.9(5) . . . . ?
C6 C4 C25 C28 179.9(5) . . . . ?
C7 C3 C10 C9 176.7(5) . . . . ?
C7 C14 C30 C13 -0.6(9) . . . . ?
C7 C26 C29 C13 -1.9(10) . . . . ?
C8 C2 C12 C16 -145.2(5) . . . . ?
C8 C2 C12 C27 31.7(8) . . . . ?
C8 C9 C10 C3 -0.6(8) . . . . ?
C9 C5 C19 C22 -176.7(6) . . . . ?
C9 C5 C28 C25 175.6(6) . . . . ?
C10 C3 C7 C14 137.2(6) . . . . ?
C10 C3 C7 C26 -41.5(8) . . . . ?
C11 C18 O5 Cd01 173.6(5) . . . 3 ?
C11 C18 O6 Cd01 -173.8(5) . . . 3 ?
C11 C18 O7 Cd01 -174.5(5) . . . 3 ?
C11 C18 O7 Na1 48.0(11) . . . . ?
C11 C18 O8 Cd01 173.7(5) . . . 3 ?
C12 C2 C8 C9 -179.6(5) . . . . ?
C12 C16 C17 C11 -1.3(9) . . . . ?
C12 C27 C31 C11 2.7(12) . . . . ?
C14 C7 C26 C29 2.4(9) . . . . ?
C15 N1 C32 C36 0.6(9) . . . . ?
C15 N2 C24 C20 -69.5(8) . . . 7_556 ?
C15 N2 C24 C21 111.9(7) . . . . ?
C15 N2 C36 C32 3.8(8) . . . . ?
C16 C12 C27 C31 -3.2(10) . . . . ?
C17 C11 C18 O5 36.7(10) . . . . ?
C17 C11 C18 O6 168.1(9) . . . . ?
C17 C11 C18 O7 -131.3(8) . . . . ?
C17 C11 C18 O8 -9.2(12) . . . . ?
C17 C11 C31 C27 -1.3(11) . . . . ?
C18 C11 C17 C16 -179.4(6) . . . . ?
C18 C11 C31 C27 178.8(7) . . . . ?
C19 C5 C9 C8 -37.7(8) . . . . ?
C19 C5 C9 C10 144.2(6) . . . . ?
C19 C5 C28 C25 -3.5(10) . . . . ?
C20 C21 C24 N2 179.5(5) . . . . ?
C20 C21 C24 C20 0.9(10) . . . 7_556 ?
C20 C21 C34 C37 1.2(11) . . . . ?
C20 C33 C35 C37 -8.5(17) . . . . ?
C21 C20 C33 C35 6.5(14) . . . . ?
C21 C34 C37 C35 -2.9(14) . . . . ?
C22 C4 C6 O1 12.4(8) . . . . ?
C22 C4 C6 O2 -169.4(6) . . . . ?
C22 C4 C25 C28 -3.3(9) . . . . ?
C23 C13 C29 C26 -179.5(6) . . . . ?
C23 C13 C30 C14 -179.3(5) . . . . ?
C24 N2 C15 N1 -178.3(6) . . . . ?
C24 N2 C36 C32 178.4(7) . . . . ?
C24 C20 C21 C24 -0.9(10) 7_556 . . . ?
C24 C20 C21 C34 178.8(5) 7_556 . . . ?
C24 C20 C33 C35 -174.5(10) 7_556 . . . ?
C24 C21 C34 C37 -179.1(8) . . . . ?
C25 C4 C6 O1 -170.9(6) . . . . ?
C25 C4 C6 O2 7.3(8) . . . . ?
C25 C4 C22 C19 2.1(9) . . . . ?
C26 C7 C14 C30 -1.1(9) . . . . ?
C27 C12 C16 C17 2.5(9) . . . . ?
C28 C5 C9 C8 143.2(6) . . . . ?
C28 C5 C9 C10 -34.9(8) . . . . ?
C28 C5 C19 C22 2.3(10) . . . . ?
C29 C13 C23 O3 164.2(7) . . . . ?
C29 C13 C23 O4 -9.7(9) . . . . ?
C29 C13 C30 C14 1.1(9) . . . . ?
O5 C18 O7 Cd01 18.7(10) . . . 3 ?
O5 C18 O7 Na1 -118.7(10) . . . . ?
C30 C13 C23 O3 -15.4(9) . . . . ?
C30 C13 C23 O4 170.7(6) . . . . ?
C30 C13 C29 C26 0.1(10) . . . . ?
C31 C11 C17 C16 0.7(10) . . . . ?
C31 C11 C18 O5 -143.4(9) . . . . ?
C31 C11 C18 O6 -12.0(12) . . . . ?
C31 C11 C18 O7 48.7(10) . . . . ?
C31 C11 C18 O8 170.7(10) . . . . ?
C32 N1 C15 N2 2.1(7) . . . . ?
C33 C20 C21 C24 178.2(6) . . . . ?
C33 C20 C21 C34 -2.2(9) . . . . ?
C33 C35 C37 C34 6.3(16) . . . . ?
O6 C18 O8 Cd01 -3.5(12) . . . 3 ?
C34 C21 C24 N2 -0.2(9) . . . . ?
C34 C21 C24 C20 -178.8(6) . . . 7_556 ?
C36 N2 C15 N1 -3.8(8) . . . . ?
C36 N2 C24 C20 116.9(8) . . . 7_556 ?
C36 N2 C24 C21 -61.7(9) . . . . ?
O7 C18 O5 Cd01 -19.5(10) . . . 3 ?
O8 C18 O6 Cd01 3.5(12) . . . 3 ?

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.377 0.250 1085.3 0.0 ?
2 0.000 -0.580 0.750 1085.3 0.0 ?
3 0.500 -0.579 0.750 1085.3 0.0 ?
4 0.500 -0.036 0.250 1085.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
