# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_luan
_database_code_depnum_ccdc_archive 'CCDC 1439038'
loop_
_audit_author_name
_audit_author_address
'shi shixingxing' 'Guangxi normol University'
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H43 Cd2 N9 O13'
_chemical_formula_weight         1262.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7456(5)
_cell_length_b                   36.5825(16)
_cell_length_c                   15.7867(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.1640(10)
_cell_angle_gamma                90.00
_cell_volume                     6142.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      28.29

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8643
_exptl_absorpt_correction_T_max  0.8892
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42747
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         28.29
_reflns_number_total             15189
_reflns_number_gt                12098
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0708P)²+16.3859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15189
_refine_ls_number_parameters     712
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1550
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.15103(3) 0.477979(8) 0.077330(18) 0.02883(9) Uani 1 1 d . . .
N1 N 0.2655(4) 0.46631(12) -0.0356(3) 0.0428(10) Uani 1 1 d . . .
O1 O -0.0294(4) 0.46121(10) -0.0141(2) 0.0547(10) Uani 1 1 d . . .
C1 C 0.2628(6) 0.43429(15) -0.0744(4) 0.0572(15) Uani 1 1 d . . .
H1A H 0.2109 0.4162 -0.0574 0.069 Uiso 1 1 calc R . .
Cd2 Cd -0.20473(3) 0.214537(8) -0.011607(18) 0.02805(9) Uani 1 1 d . . .
N2 N 1.0275(4) 0.48011(12) -0.8113(3) 0.0430(10) Uani 1 1 d . . .
O2 O -0.2128(4) 0.46257(9) -0.0910(3) 0.0517(9) Uani 1 1 d . . .
C2 C 0.3331(6) 0.42620(16) -0.1390(4) 0.0596(16) Uani 1 1 d . . .
H2A H 0.3275 0.4032 -0.1643 0.071 Uiso 1 1 calc R . .
O3 O -0.2710(3) 0.27386(9) -0.0589(3) 0.0490(9) Uani 1 1 d . . .
N3 N -0.0648(4) 0.21675(11) -0.1109(2) 0.0375(9) Uani 1 1 d . . .
C3 C 0.4109(6) 0.45223(15) -0.1653(3) 0.0486(13) Uani 1 1 d . . .
O4 O -0.1096(3) 0.27251(9) 0.0427(2) 0.0390(7) Uani 1 1 d . . .
N4 N 0.6814(4) 0.20937(11) -0.8952(2) 0.0351(8) Uani 1 1 d . . .
C4 C 0.4156(7) 0.48540(18) -0.1283(4) 0.073(2) Uani 1 1 d . . .
H4A H 0.4665 0.5038 -0.1451 0.088 Uiso 1 1 calc R . .
O5 O -0.2711(4) 0.15370(10) -0.0575(2) 0.0520(9) Uani 1 1 d . . .
N5 N 0.5609(5) 0.46714(13) -0.2601(3) 0.0505(11) Uani 1 1 d . . .
H5B H 0.5749 0.4860 -0.2276 0.061 Uiso 1 1 calc R . .
C5 C 0.3401(7) 0.49132(17) -0.0624(4) 0.070(2) Uani 1 1 d . . .
H5A H 0.3433 0.5142 -0.0365 0.084 Uiso 1 1 calc R . .
O6 O -0.3840(4) 0.20013(10) -0.1130(2) 0.0530(9) Uani 1 1 d . . .
N6 N 0.8183(6) 0.46625(16) -0.5460(3) 0.0690(15) Uani 1 1 d . . .
H6A H 0.8851 0.4530 -0.5424 0.083 Uiso 1 1 calc R . .
C6 C 0.4808(7) 0.44221(16) -0.2388(4) 0.0599(16) Uani 1 1 d . . .
O7 O -0.6597(3) 0.03477(9) -0.3256(2) 0.0421(8) Uani 1 1 d . . .
N7 N 0.1503(4) 0.22815(15) -0.3766(3) 0.0542(12) Uani 1 1 d . . .
H7A H 0.0703 0.2289 -0.3918 0.065 Uiso 1 1 calc R . .
C7 C 0.6250(6) 0.46481(16) -0.3327(4) 0.0565(16) Uani 1 1 d . . .
O8 O -0.7836(3) 0.08076(9) -0.3690(2) 0.0432(8) Uani 1 1 d . . .
N8 N 0.4593(4) 0.21784(17) -0.6335(3) 0.0663(16) Uani 1 1 d . . .
H8B H 0.5239 0.2320 -0.6273 0.080 Uiso 1 1 calc R . .
C8 C 0.6578(17) 0.4933(5) -0.3643(10) 0.199(6) Uani 1 1 d U . .
H8A H 0.6378 0.5154 -0.3408 0.239 Uiso 1 1 calc R . .
O9 O 0.4577(8) 0.41427(15) -0.2765(4) 0.134(3) Uani 1 1 d . . .
C9 C 0.7278(17) 0.4936(5) -0.4383(10) 0.200(6) Uani 1 1 d U . .
H9A H 0.7550 0.5159 -0.4577 0.240 Uiso 1 1 calc R . .
N9 N -0.0021(10) 0.1476(3) 0.1903(6) 0.129(3) Uani 1 1 d U . .
C10 C 0.7510(7) 0.4654(2) -0.4749(4) 0.071(2) Uani 1 1 d . . .
O10 O 0.6960(8) 0.5035(3) -0.6323(5) 0.175(5) Uani 1 1 d . . .
O11 O 0.3046(4) 0.23090(15) -0.2657(3) 0.0692(13) Uani 1 1 d . . .
C11 C 0.7336(12) 0.4343(3) -0.4356(7) 0.132(5) Uani 1 1 d . . .
H11A H 0.7613 0.4124 -0.4566 0.158 Uiso 1 1 calc R . .
O12 O 0.3643(8) 0.1737(2) -0.7152(5) 0.151(4) Uani 1 1 d . . .
C12 C 0.6734(13) 0.4342(3) -0.3620(7) 0.137(5) Uani 1 1 d . . .
H12A H 0.6668 0.4123 -0.3328 0.164 Uiso 1 1 calc R . .
O13 O -0.0437(4) 0.18728(13) 0.0842(3) 0.0681(12) Uani 1 1 d . . .
C13 C 0.7892(8) 0.4851(2) -0.6168(5) 0.082(2) Uani 1 1 d . . .
C14 C 0.8799(7) 0.48245(19) -0.6812(4) 0.0654(18) Uani 1 1 d . . .
C15 C 0.9151(12) 0.4526(3) -0.7122(7) 0.148(6) Uani 1 1 d . . .
H15A H 0.8882 0.4307 -0.6910 0.177 Uiso 1 1 calc R . .
C16 C 0.9925(10) 0.4512(3) -0.7768(6) 0.107(3) Uani 1 1 d U . .
H16A H 1.0187 0.4286 -0.7946 0.129 Uiso 1 1 calc R . .
C17 C 0.9891(15) 0.5103(3) -0.7850(9) 0.188(8) Uani 1 1 d . . .
H17A H 1.0100 0.5319 -0.8108 0.225 Uiso 1 1 calc R . .
C18 C 0.9171(18) 0.5121(3) -0.7192(10) 0.230(10) Uani 1 1 d . . .
H18A H 0.8938 0.5350 -0.7008 0.276 Uiso 1 1 calc R . .
C19 C 0.0567(7) 0.2120(3) -0.0924(4) 0.097(3) Uani 1 1 d . . .
H19A H 0.0889 0.2058 -0.0364 0.117 Uiso 1 1 calc R . .
C20 C 0.1404(7) 0.2156(3) -0.1509(5) 0.107(4) Uani 1 1 d . . .
H20A H 0.2259 0.2118 -0.1339 0.128 Uiso 1 1 calc R . .
C21 C 0.0977(5) 0.22477(14) -0.2330(3) 0.0404(11) Uani 1 1 d . . .
C22 C -0.0241(7) 0.2273(3) -0.2525(4) 0.106(3) Uani 1 1 d U . .
H22A H -0.0601 0.2321 -0.3085 0.127 Uiso 1 1 calc R . .
C23 C -0.0996(7) 0.2229(4) -0.1885(4) 0.154(6) Uani 1 1 d . . .
H23A H -0.1859 0.2247 -0.2055 0.185 Uiso 1 1 calc R . .
C24 C 0.1940(5) 0.22862(15) -0.2936(3) 0.0419(11) Uani 1 1 d . . .
C25 C 0.2295(5) 0.2265(2) -0.4415(3) 0.0596(17) Uani 1 1 d . . .
C26 C 0.3273(6) 0.2503(2) -0.4444(3) 0.0609(17) Uani 1 1 d . . .
H26A H 0.3438 0.2687 -0.4037 0.073 Uiso 1 1 calc R . .
C27 C 0.4024(5) 0.2465(2) -0.5101(4) 0.0596(16) Uani 1 1 d . . .
H27A H 0.4688 0.2626 -0.5126 0.072 Uiso 1 1 calc R . .
C28 C 0.3798(5) 0.2196(2) -0.5701(4) 0.0650(19) Uani 1 1 d . . .
C29 C 0.2809(8) 0.1965(3) -0.5681(5) 0.118(4) Uani 1 1 d . . .
H29A H 0.2628 0.1788 -0.6102 0.142 Uiso 1 1 calc R . .
C30 C 0.2069(8) 0.1996(3) -0.5029(5) 0.119(4) Uani 1 1 d . . .
H30A H 0.1411 0.1833 -0.5007 0.142 Uiso 1 1 calc R . .
C31 C 0.4439(6) 0.1963(2) -0.7024(4) 0.0632(17) Uani 1 1 d . . .
C32 C 0.5348(5) 0.20195(16) -0.7655(3) 0.0448(12) Uani 1 1 d . . .
C33 C 0.5537(6) 0.17301(16) -0.8174(4) 0.0551(15) Uani 1 1 d . . .
H33A H 0.5171 0.1504 -0.8097 0.066 Uiso 1 1 calc R . .
C34 C 0.6274(6) 0.17772(15) -0.8813(4) 0.0527(14) Uani 1 1 d . . .
H34A H 0.6398 0.1579 -0.9161 0.063 Uiso 1 1 calc R . .
C35 C 0.6626(5) 0.23719(15) -0.8452(3) 0.0446(12) Uani 1 1 d . . .
H35A H 0.6993 0.2596 -0.8549 0.054 Uiso 1 1 calc R . .
C36 C 0.5912(5) 0.23466(15) -0.7794(3) 0.0466(12) Uani 1 1 d . . .
H36A H 0.5814 0.2548 -0.7450 0.056 Uiso 1 1 calc R . .
C37 C -0.1253(5) 0.44559(12) -0.0494(3) 0.0332(9) Uani 1 1 d . . .
C38 C -0.1362(4) 0.40502(11) -0.0419(3) 0.0327(9) Uani 1 1 d . . .
C39 C -0.0569(4) 0.38588(12) 0.0200(3) 0.0363(10) Uani 1 1 d . . .
H39A H 0.0070 0.3981 0.0546 0.044 Uiso 1 1 calc R . .
C40 C -0.0732(4) 0.34885(12) 0.0299(3) 0.0355(10) Uani 1 1 d . . .
H40A H -0.0216 0.3364 0.0727 0.043 Uiso 1 1 calc R . .
C41 C -0.1655(4) 0.32987(11) -0.0230(3) 0.0314(9) Uani 1 1 d . . .
C42 C -0.2407(5) 0.34883(13) -0.0853(3) 0.0458(12) Uani 1 1 d . . .
H42A H -0.3012 0.3363 -0.1223 0.055 Uiso 1 1 calc R . .
C43 C -0.2284(5) 0.38617(13) -0.0944(3) 0.0431(11) Uani 1 1 d . . .
H43A H -0.2823 0.3986 -0.1358 0.052 Uiso 1 1 calc R . .
C44 C -0.1833(4) 0.28938(11) -0.0112(3) 0.0320(9) Uani 1 1 d . . .
C45 C -0.3625(5) 0.16684(14) -0.1076(3) 0.0403(11) Uani 1 1 d . . .
C46 C -0.4473(5) 0.14075(13) -0.1627(3) 0.0389(11) Uani 1 1 d . . .
C47 C -0.4208(5) 0.10394(14) -0.1637(3) 0.0432(11) Uani 1 1 d . . .
H47A H -0.3502 0.0948 -0.1293 0.052 Uiso 1 1 calc R . .
C48 C -0.4981(5) 0.08046(13) -0.2154(3) 0.0435(11) Uani 1 1 d . . .
H48A H -0.4782 0.0557 -0.2161 0.052 Uiso 1 1 calc R . .
C49 C -0.6046(4) 0.09313(12) -0.2663(3) 0.0356(10) Uani 1 1 d . . .
C50 C -0.6328(5) 0.13069(14) -0.2645(4) 0.0474(12) Uani 1 1 d . . .
H50A H -0.7044 0.1399 -0.2978 0.057 Uiso 1 1 calc R . .
C51 C -0.5532(5) 0.15385(14) -0.2129(4) 0.0496(13) Uani 1 1 d . . .
H51A H -0.5716 0.1787 -0.2121 0.060 Uiso 1 1 calc R . .
C52 C -0.6884(4) 0.06807(13) -0.3242(3) 0.0353(10) Uani 1 1 d . . .
C53 C -0.0436(10) 0.1584(3) 0.1164(6) 0.118(4) Uani 1 1 d . . .
C54 C -0.007(2) 0.1083(6) 0.2208(12) 0.224(8) Uani 1 1 d U . .
C55 C 0.033(3) 0.1739(7) 0.2554(13) 0.331(17) 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 O2 2.275(4) 3_565 ?
Cd1 O1 2.329(4) . ?
Cd1 N1 2.344(4) . ?
Cd1 N2 2.350(4) 1_456 ?
Cd1 O8 2.379(3) 4_666 ?
Cd1 O7 2.412(3) 4_666 ?
Cd1 C52 2.733(4) 4_666 ?
N1 C1 1.320(7) . ?
N1 C5 1.324(7) . ?
O1 C37 1.240(6) . ?
C1 C2 1.384(7) . ?
Cd2 N3 2.322(4) . ?
Cd2 O13 2.352(4) . ?
Cd2 N4 2.355(3) 1_456 ?
Cd2 O3 2.371(3) . ?
Cd2 O6 2.382(4) . ?
Cd2 O5 2.416(4) . ?
Cd2 O4 2.455(3) . ?
Cd2 C45 2.736(4) . ?
Cd2 C44 2.747(4) . ?
N2 C17 1.269(10) . ?
N2 C16 1.273(9) . ?
N2 Cd1 2.350(4) 1_654 ?
O2 C37 1.235(6) . ?
O2 Cd1 2.275(3) 3_565 ?
C2 C3 1.370(7) . ?
O3 C44 1.255(6) . ?
N3 C23 1.250(7) . ?
N3 C19 1.309(8) . ?
C3 C4 1.345(8) . ?
C3 C6 1.515(7) . ?
O4 C44 1.241(5) . ?
N4 C35 1.321(6) . ?
N4 C34 1.327(6) . ?
N4 Cd2 2.355(3) 1_654 ?
C4 C5 1.424(7) . ?
O5 C45 1.265(6) . ?
N5 C6 1.329(7) . ?
N5 C7 1.421(6) . ?
O6 C45 1.240(6) . ?
N6 C13 1.313(9) . ?
N6 C10 1.421(6) . ?
C6 O9 1.191(7) . ?
O7 C52 1.258(6) . ?
O7 Cd1 2.412(3) 4_465 ?
N7 C24 1.327(6) . ?
N7 C25 1.424(6) . ?
C7 C8 1.227(18) . ?
C7 C12 1.345(11) . ?
O8 C52 1.247(6) . ?
O8 Cd1 2.379(3) 4_465 ?
N8 C31 1.335(8) . ?
N8 C28 1.407(6) . ?
C8 C9 1.477(17) . ?
C9 C10 1.225(17) . ?
N9 C53 1.252(11) . ?
N9 C55 1.42(2) . ?
N9 C54 1.52(2) . ?
C10 C11 1.322(11) . ?
O10 C13 1.203(9) . ?
O11 C24 1.210(6) . ?
C11 C12 1.409(11) . ?
O12 C31 1.184(8) . ?
O13 C53 1.173(10) . ?
C13 C14 1.508(8) . ?
C14 C15 1.276(11) . ?
C14 C18 1.329(13) . ?
C15 C16 1.405(10) . ?
C17 C18 1.383(11) . ?
C19 C20 1.385(9) . ?
C20 C21 1.353(8) . ?
C21 C22 1.304(9) . ?
C21 C24 1.513(6) . ?
C22 C23 1.393(9) . ?
C25 C26 1.371(8) . ?
C25 C30 1.378(9) . ?
C26 C27 1.409(7) . ?
C27 C28 1.363(9) . ?
C28 C29 1.360(9) . ?
C29 C30 1.392(8) . ?
C31 C32 1.505(7) . ?
C32 C33 1.372(8) . ?
C32 C36 1.373(8) . ?
C33 C34 1.379(7) . ?
C35 C36 1.380(7) . ?
C37 C38 1.495(6) . ?
C38 C43 1.382(7) . ?
C38 C39 1.391(6) . ?
C39 C40 1.378(6) . ?
C40 C41 1.390(6) . ?
C41 C42 1.369(7) . ?
C41 C44 1.508(6) . ?
C42 C43 1.382(7) . ?
C45 C46 1.508(6) . ?
C46 C47 1.377(7) . ?
C46 C51 1.377(8) . ?
C47 C48 1.378(7) . ?
C48 C49 1.382(7) . ?
C49 C50 1.408(7) . ?
C49 C52 1.501(6) . ?
C50 C51 1.384(7) . ?
C52 Cd1 2.733(4) 4_465 ?

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 O1 121.11(13) 3_565 . ?
O2 Cd1 N1 93.96(15) 3_565 . ?
O1 Cd1 N1 87.77(15) . . ?
O2 Cd1 N2 94.88(15) 3_565 1_456 ?
O1 Cd1 N2 87.92(15) . 1_456 ?
N1 Cd1 N2 171.15(15) . 1_456 ?
O2 Cd1 O8 139.65(13) 3_565 4_666 ?
O1 Cd1 O8 99.25(12) . 4_666 ?
N1 Cd1 O8 86.91(13) . 4_666 ?
N2 Cd1 O8 86.16(13) 1_456 4_666 ?
O2 Cd1 O7 85.19(12) 3_565 4_666 ?
O1 Cd1 O7 153.58(12) . 4_666 ?
N1 Cd1 O7 87.82(14) . 4_666 ?
N2 Cd1 O7 92.62(14) 1_456 4_666 ?
O8 Cd1 O7 54.50(12) 4_666 4_666 ?
O2 Cd1 C52 112.52(14) 3_565 4_666 ?
O1 Cd1 C52 126.37(14) . 4_666 ?
N1 Cd1 C52 87.89(14) . 4_666 ?
N2 Cd1 C52 88.45(14) 1_456 4_666 ?
O8 Cd1 C52 27.13(13) 4_666 4_666 ?
O7 Cd1 C52 27.39(13) 4_666 4_666 ?
C1 N1 C5 116.0(4) . . ?
C1 N1 Cd1 122.3(3) . . ?
C5 N1 Cd1 121.6(4) . . ?
C37 O1 Cd1 165.0(3) . . ?
N1 C1 C2 123.6(5) . . ?
N3 Cd2 O13 87.77(15) . . ?
N3 Cd2 N4 170.79(14) . 1_456 ?
O13 Cd2 N4 83.12(15) . 1_456 ?
N3 Cd2 O3 87.15(14) . . ?
O13 Cd2 O3 138.68(14) . . ?
N4 Cd2 O3 98.79(14) 1_456 . ?
N3 Cd2 O6 95.37(14) . . ?
O13 Cd2 O6 142.10(15) . . ?
N4 Cd2 O6 92.66(14) 1_456 . ?
O3 Cd2 O6 79.22(12) . . ?
N3 Cd2 O5 91.25(14) . . ?
O13 Cd2 O5 87.77(15) . . ?
N4 Cd2 O5 89.76(13) 1_456 . ?
O3 Cd2 O5 133.31(13) . . ?
O6 Cd2 O5 54.47(13) . . ?
N3 Cd2 O4 85.86(13) . . ?
O13 Cd2 O4 84.83(14) . . ?
N4 Cd2 O4 91.94(12) 1_456 . ?
O3 Cd2 O4 53.91(11) . . ?
O6 Cd2 O4 133.04(12) . . ?
O5 Cd2 O4 172.15(12) . . ?
N3 Cd2 C45 93.33(14) . . ?
O13 Cd2 C45 115.28(17) . . ?
N4 Cd2 C45 91.80(13) 1_456 . ?
O3 Cd2 C45 105.94(14) . . ?
O6 Cd2 C45 26.93(15) . . ?
O5 Cd2 C45 27.55(15) . . ?
O4 Cd2 C45 159.84(14) . . ?
N3 Cd2 C44 84.52(14) . . ?
O13 Cd2 C44 111.55(15) . . ?
N4 Cd2 C44 97.54(13) 1_456 . ?
O3 Cd2 C44 27.13(12) . . ?
O6 Cd2 C44 106.35(13) . . ?
O5 Cd2 C44 159.97(14) . . ?
O4 Cd2 C44 26.86(12) . . ?
C45 Cd2 C44 133.00(15) . . ?
C17 N2 C16 117.0(6) . . ?
C17 N2 Cd1 121.2(5) . 1_654 ?
C16 N2 Cd1 121.7(4) . 1_654 ?
C37 O2 Cd1 103.9(3) . 3_565 ?
C3 C2 C1 119.7(5) . . ?
C44 O3 Cd2 93.4(3) . . ?
C23 N3 C19 113.1(5) . . ?
C23 N3 Cd2 122.4(4) . . ?
C19 N3 Cd2 124.5(4) . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 C6 124.0(5) . . ?
C2 C3 C6 117.0(5) . . ?
C44 O4 Cd2 89.8(3) . . ?
C35 N4 C34 117.8(4) . . ?
C35 N4 Cd2 123.0(3) . 1_654 ?
C34 N4 Cd2 119.1(3) . 1_654 ?
C3 C4 C5 117.6(5) . . ?
C45 O5 Cd2 90.4(3) . . ?
C6 N5 C7 124.6(5) . . ?
N1 C5 C4 124.2(5) . . ?
C45 O6 Cd2 92.6(3) . . ?
C13 N6 C10 126.7(6) . . ?
O9 C6 N5 124.0(5) . . ?
O9 C6 C3 119.9(5) . . ?
N5 C6 C3 115.9(5) . . ?
C52 O7 Cd1 90.7(3) . 4_465 ?
C24 N7 C25 123.2(4) . . ?
C8 C7 C12 114.8(9) . . ?
C8 C7 N5 118.5(8) . . ?
C12 C7 N5 125.6(6) . . ?
C52 O8 Cd1 92.4(3) . 4_465 ?
C31 N8 C28 126.0(5) . . ?
C7 C8 C9 122.5(14) . . ?
C10 C9 C8 121.7(14) . . ?
C53 N9 C55 119.0(14) . . ?
C53 N9 C54 124.7(13) . . ?
C55 N9 C54 115.4(14) . . ?
C9 C10 C11 116.9(9) . . ?
C9 C10 N6 120.9(9) . . ?
C11 C10 N6 120.8(7) . . ?
C10 C11 C12 120.1(8) . . ?
C7 C12 C11 121.8(8) . . ?
C53 O13 Cd2 128.1(7) . . ?
O10 C13 N6 123.9(6) . . ?
O10 C13 C14 119.9(7) . . ?
N6 C13 C14 116.2(6) . . ?
C15 C14 C18 113.8(7) . . ?
C15 C14 C13 124.7(7) . . ?
C18 C14 C13 121.0(7) . . ?
C14 C15 C16 123.2(9) . . ?
N2 C16 C15 121.4(8) . . ?
N2 C17 C18 122.1(9) . . ?
C14 C18 C17 122.3(10) . . ?
N3 C19 C20 124.1(6) . . ?
C21 C20 C19 119.9(6) . . ?
C22 C21 C20 115.9(5) . . ?
C22 C21 C24 126.7(5) . . ?
C20 C21 C24 117.3(5) . . ?
C21 C22 C23 119.3(6) . . ?
N3 C23 C22 127.5(7) . . ?
O11 C24 N7 123.5(5) . . ?
O11 C24 C21 120.1(5) . . ?
N7 C24 C21 116.4(4) . . ?
C26 C25 C30 119.4(5) . . ?
C26 C25 N7 122.4(5) . . ?
C30 C25 N7 118.2(5) . . ?
C25 C26 C27 118.8(6) . . ?
C28 C27 C26 121.3(5) . . ?
C29 C28 C27 119.6(5) . . ?
C29 C28 N8 123.0(6) . . ?
C27 C28 N8 117.4(5) . . ?
C28 C29 C30 119.8(7) . . ?
C25 C30 C29 121.0(7) . . ?
O12 C31 N8 123.6(5) . . ?
O12 C31 C32 120.2(6) . . ?
N8 C31 C32 116.1(5) . . ?
C33 C32 C36 118.1(4) . . ?
C33 C32 C31 117.0(5) . . ?
C36 C32 C31 124.7(5) . . ?
C32 C33 C34 119.3(5) . . ?
N4 C34 C33 122.7(5) . . ?
N4 C35 C36 123.1(5) . . ?
C32 C36 C35 119.0(5) . . ?
O2 C37 O1 121.9(4) . . ?
O2 C37 C38 118.7(4) . . ?
O1 C37 C38 119.4(4) . . ?
C43 C38 C39 119.0(4) . . ?
C43 C38 C37 120.4(4) . . ?
C39 C38 C37 120.6(4) . . ?
C40 C39 C38 120.0(4) . . ?
C39 C40 C41 120.9(4) . . ?
C42 C41 C40 118.5(4) . . ?
C42 C41 C44 121.0(4) . . ?
C40 C41 C44 120.6(4) . . ?
C41 C42 C43 121.3(5) . . ?
C42 C43 C38 120.2(4) . . ?
O4 C44 O3 122.5(4) . . ?
O4 C44 C41 119.6(4) . . ?
O3 C44 C41 117.9(4) . . ?
O4 C44 Cd2 63.3(2) . . ?
O3 C44 Cd2 59.5(2) . . ?
C41 C44 Cd2 172.0(3) . . ?
O6 C45 O5 122.5(4) . . ?
O6 C45 C46 119.3(5) . . ?
O5 C45 C46 118.2(5) . . ?
O6 C45 Cd2 60.5(3) . . ?
O5 C45 Cd2 62.0(2) . . ?
C46 C45 Cd2 178.3(3) . . ?
C47 C46 C51 119.3(4) . . ?
C47 C46 C45 121.1(5) . . ?
C51 C46 C45 119.6(5) . . ?
C46 C47 C48 120.5(5) . . ?
C47 C48 C49 121.0(5) . . ?
C48 C49 C50 118.6(4) . . ?
C48 C49 C52 121.6(4) . . ?
C50 C49 C52 119.7(4) . . ?
C51 C50 C49 119.5(5) . . ?
C46 C51 C50 121.1(5) . . ?
O8 C52 O7 122.3(4) . . ?
O8 C52 C49 119.4(4) . . ?
O7 C52 C49 118.3(4) . . ?
O8 C52 Cd1 60.4(2) . 4_465 ?
O7 C52 Cd1 61.9(2) . 4_465 ?
C49 C52 Cd1 176.8(3) . 4_465 ?
O13 C53 N9 131.7(13) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.652
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.108



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.033 0.118 -0.181 351 84 ' '
2 -0.033 0.382 0.319 351 84 ' '
3 0.033 0.618 0.681 351 84 ' '
4 0.033 0.882 0.181 351 84 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MOF_3
_database_code_depnum_ccdc_archive 'CCDC 2175766'
_audit_update_record             
;
2022-05-29 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 Cd N4 O6'
_chemical_formula_weight         594.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   4.9600(5)
_cell_length_b                   10.1397(11)
_cell_length_c                   11.8715(12)
_cell_angle_alpha                67.798(2)
_cell_angle_beta                 81.007(2)
_cell_angle_gamma                86.591(2)
_cell_volume                     545.99(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4067
_cell_measurement_theta_min      1.87
_cell_measurement_theta_max      28.30

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             298
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4067
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         28.30
_reflns_number_total             2693
_reflns_number_gt                2667
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0296P)²+0.2854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2693
_refine_ls_number_parameters     188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 0.0000 0.02076(7) Uani 1 2 d S . .
O1 O 0.3161(3) 0.15303(16) 0.01062(17) 0.0394(4) Uani 1 1 d . . .
N1 N -0.0918(3) 0.17265(16) -0.17685(14) 0.0237(3) Uani 1 1 d . . .
C1 C -0.0010(6) 0.3048(2) -0.2095(2) 0.0450(6) Uani 1 1 d . . .
H1A H 0.1120 0.3231 -0.1616 0.054 Uiso 1 1 calc R . .
O2 O 0.6804(3) 0.11720(14) 0.10723(13) 0.0269(3) Uani 1 1 d . . .
N2 N -0.6422(3) 0.10198(18) -0.38904(15) 0.0274(3) Uani 1 1 d . . .
H2B H -0.6235 0.0464 -0.3153 0.033 Uiso 1 1 calc R . .
C2 C -0.0684(8) 0.4152(3) -0.3116(3) 0.0721(11) Uani 1 1 d . . .
H2A H -0.0041 0.5068 -0.3318 0.086 Uiso 1 1 calc R . .
O3 O -0.5027(4) 0.31437(17) -0.53860(15) 0.0433(4) Uani 1 1 d . . .
C3 C -0.2331(6) 0.3875(2) -0.3834(2) 0.0488(7) Uani 1 1 d . . .
H3A H -0.2798 0.4604 -0.4533 0.059 Uiso 1 1 calc R . .
C4 C -0.3286(4) 0.2510(2) -0.35111(17) 0.0242(4) Uani 1 1 d . . .
C5 C -0.2543(4) 0.1472(2) -0.24631(17) 0.0245(4) Uani 1 1 d . . .
H5A H -0.3202 0.0553 -0.2228 0.029 Uiso 1 1 calc R . .
C6 C -0.4995(4) 0.2253(2) -0.43510(18) 0.0266(4) Uani 1 1 d . . .
C7 C -0.8190(4) 0.0539(2) -0.44856(18) 0.0255(4) Uani 1 1 d . . .
C8 C -0.8720(5) 0.1300(2) -0.5679(2) 0.0347(5) Uani 1 1 d . . .
H8A H -0.7873 0.2172 -0.6140 0.042 Uiso 1 1 calc R . .
C9 C -1.0516(5) 0.0754(2) -0.61783(19) 0.0325(4) Uani 1 1 d . . .
H9A H -1.0858 0.1268 -0.6977 0.049 Uiso 1 1 calc R . .
C10 C 0.4981(4) 0.19506(18) 0.05061(17) 0.0224(3) Uani 1 1 d . A .
C11 C 0.4998(4) 0.35291(19) 0.02646(17) 0.0220(3) Uani 1 1 d . . .
C12 C 0.5319(8) 0.4008(4) 0.1160(3) 0.0244(9) Uani 0.500(4) 1 d P A 1
H12A H 0.5585 0.3357 0.1933 0.029 Uiso 0.500(4) 1 calc PR A 1
C12' C 0.7279(7) 0.4184(4) 0.0355(4) 0.0253(9) Uani 0.500(4) 1 d P A 2
H12B H 0.8790 0.3636 0.0627 0.030 Uiso 0.500(4) 1 calc PR A 2
C13 C 0.5256(8) 0.5454(4) 0.0939(3) 0.0237(8) Uani 0.500(4) 1 d P . 1
H13A H 0.5378 0.5762 0.1574 0.028 Uiso 0.500(4) 1 calc PR A 1
C13' C 0.7344(7) 0.5647(4) 0.0045(4) 0.0238(8) Uani 0.500(4) 1 d P . 2
H13B H 0.8945 0.6082 0.0042 0.029 Uiso 0.500(4) 1 calc PR 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
Cd1 N1 2.2597(15) 2 ?
Cd1 N1 2.2597(15) . ?
Cd1 O1 2.3196(14) . ?
Cd1 O1 2.3196(14) 2 ?
Cd1 O2 2.4154(13) 1_455 ?
Cd1 O2 2.4154(13) 2_655 ?
O1 C10 1.247(2) . ?
N1 C1 1.332(3) . ?
N1 C5 1.338(2) . ?
C1 C2 1.375(3) . ?
O2 C10 1.264(2) . ?
O2 Cd1 2.4154(13) 1_655 ?
N2 C6 1.353(3) . ?
N2 C7 1.418(2) . ?
C2 C3 1.378(3) . ?
O3 C6 1.221(2) . ?
C3 C4 1.380(3) . ?
C4 C5 1.378(3) . ?
C4 C6 1.506(3) . ?
C7 C9 1.383(3) 2_354 ?
C7 C8 1.392(3) . ?
C8 C9 1.387(3) . ?
C9 C7 1.383(3) 2_354 ?
C10 C11 1.516(2) . ?
C11 C12 1.358(4) . ?
C11 C12' 1.383(4) . ?
C11 C13' 1.403(4) 2_665 ?
C11 C13 1.431(4) 2_665 ?
C12 C13 1.388(5) . ?
C12' C13' 1.388(5) . ?
C13 C11 1.431(4) 2_665 ?
C13' C11 1.403(4) 2_665 ?

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 Cd1 N1 180.0 2 . ?
N1 Cd1 O1 92.05(6) 2 . ?
N1 Cd1 O1 87.95(6) . . ?
N1 Cd1 O1 87.95(6) 2 2 ?
N1 Cd1 O1 92.05(6) . 2 ?
O1 Cd1 O1 180.0 . 2 ?
N1 Cd1 O2 92.75(5) 2 1_455 ?
N1 Cd1 O2 87.25(5) . 1_455 ?
O1 Cd1 O2 84.19(6) . 1_455 ?
O1 Cd1 O2 95.81(6) 2 1_455 ?
N1 Cd1 O2 87.25(5) 2 2_655 ?
N1 Cd1 O2 92.75(5) . 2_655 ?
O1 Cd1 O2 95.81(6) . 2_655 ?
O1 Cd1 O2 84.19(6) 2 2_655 ?
O2 Cd1 O2 180.0 1_455 2_655 ?
C10 O1 Cd1 158.57(14) . . ?
C1 N1 C5 118.45(17) . . ?
C1 N1 Cd1 120.47(13) . . ?
C5 N1 Cd1 120.90(12) . . ?
N1 C1 C2 122.4(2) . . ?
C10 O2 Cd1 118.19(12) . 1_655 ?
C6 N2 C7 127.42(17) . . ?
C1 C2 C3 118.7(2) . . ?
C4 C3 C2 119.7(2) . . ?
C5 C4 C3 117.71(18) . . ?
C5 C4 C6 124.65(17) . . ?
C3 C4 C6 117.61(18) . . ?
N1 C5 C4 123.02(17) . . ?
O3 C6 N2 124.04(18) . . ?
O3 C6 C4 119.44(18) . . ?
N2 C6 C4 116.52(17) . . ?
C9 C7 C8 118.79(18) 2_354 . ?
C9 C7 N2 117.30(17) 2_354 . ?
C8 C7 N2 123.90(19) . . ?
C7 C8 C9 119.8(2) . . ?
C7 C9 C8 121.39(19) 2_354 . ?
O1 C10 O2 125.19(17) . . ?
O1 C10 C11 116.41(16) . . ?
O2 C10 C11 118.39(16) . . ?
C12 C11 C12' 52.9(2) . . ?
C12 C11 C13' 93.9(2) . 2_665 ?
C12' C11 C13' 118.7(2) . 2_665 ?
C12 C11 C13 118.8(2) . 2_665 ?
C12' C11 C13 93.4(2) . 2_665 ?
C13' C11 C13 55.8(2) 2_665 2_665 ?
C12 C11 C10 121.4(2) . . ?
C12' C11 C10 121.4(2) . . ?
C13' C11 C10 119.95(19) 2_665 . ?
C13 C11 C10 119.7(2) 2_665 . ?
C11 C12 C13 121.0(3) . . ?
C11 C12' C13' 120.9(3) . . ?
C12 C13 C11 120.1(3) . 2_665 ?
C12' C13' C11 120.2(3) . 2_665 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_MOF_1
_database_code_depnum_ccdc_archive 'CCDC 2175764'
_audit_update_record             
;
2022-05-29 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 N4 O7 Zn'
_chemical_formula_weight         565.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   7.9323(17)
_cell_length_b                   11.895(3)
_cell_length_c                   12.694(3)
_cell_angle_alpha                97.585(4)
_cell_angle_beta                 101.921(4)
_cell_angle_gamma                94.309(4)
_cell_volume                     1155.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6258
_cell_measurement_theta_min      1.66
_cell_measurement_theta_max      25.41

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6258
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.41
_reflns_number_total             4243
_reflns_number_gt                2609
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0607P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4243
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1367
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.08602(8) 0.17706(5) 0.76646(5) 0.0326(2) Uani 1 1 d . . .
O1 O -0.1034(5) 0.2690(3) 0.6463(3) 0.0353(9) Uani 1 1 d . . .
N1 N 0.0772(5) 0.0722(3) 0.7015(3) 0.0298(10) Uani 1 1 d . . .
C1 C 0.0922(7) -0.0342(4) 0.7238(4) 0.0349(13) Uani 1 1 d . . .
H1A H 0.0454 -0.0568 0.7801 0.042 Uiso 1 1 calc R . .
O1W O -0.5409(4) 0.3141(3) 0.7102(3) 0.0428(10) Uani 1 1 d . . .
H1WA H -0.4745 0.2692 0.7404 0.051 Uiso 1 1 d R . .
H1WB H -0.4826 0.3544 0.6770 0.051 Uiso 1 1 d R . .
O2 O -0.2256(5) 0.4208(3) 0.7079(3) 0.0377(9) Uani 1 1 d . . .
N2 N 0.0740(5) 0.3013(4) 0.8884(3) 0.0347(11) Uani 1 1 d . . .
C2 C 0.1738(7) -0.1113(5) 0.6668(5) 0.0416(15) Uani 1 1 d . . .
H2A H 0.1830 -0.1842 0.6850 0.050 Uiso 1 1 calc R . .
O3 O -0.3256(5) 0.1711(3) 0.8164(3) 0.0425(10) Uani 1 1 d . . .
C3 C 0.2416(7) -0.0795(4) 0.5828(4) 0.0360(13) Uani 1 1 d . . .
H3A H 0.2926 -0.1317 0.5414 0.043 Uiso 1 1 calc R . .
N3 N 0.3556(5) 0.1780(4) 0.4775(3) 0.0337(11) Uani 1 1 d . . .
H3B H 0.3517 0.2180 0.5383 0.040 Uiso 1 1 calc R . .
N4 N 0.6064(5) 0.4462(3) 0.1998(3) 0.0327(11) Uani 1 1 d . . .
H4A H 0.6060 0.5179 0.2211 0.039 Uiso 1 1 calc R . .
O4 O -0.1295(5) 0.0627(3) 0.8795(3) 0.0464(11) Uani 1 1 d . . .
C4 C 0.2338(6) 0.0303(4) 0.5601(4) 0.0303(12) Uani 1 1 d . . .
O5 O 0.3086(5) -0.0043(3) 0.3881(3) 0.0418(10) Uani 1 1 d . . .
C5 C 0.1501(6) 0.1024(4) 0.6215(4) 0.0325(13) Uani 1 1 d . . .
H5A H 0.1438 0.1766 0.6065 0.039 Uiso 1 1 calc R . .
C6 C 0.3029(6) 0.0650(4) 0.4666(5) 0.0319(13) Uani 1 1 d . . .
O6 O 0.6645(7) 0.3215(4) 0.0652(4) 0.0910(19) Uani 1 1 d . . .
C7 C 0.4160(6) 0.2382(4) 0.4015(4) 0.0306(12) Uani 1 1 d . . .
C8 C 0.3914(7) 0.1983(4) 0.2911(4) 0.0371(14) Uani 1 1 d . . .
H8A H 0.3317 0.1268 0.2626 0.044 Uiso 1 1 calc R . .
C9 C 0.4553(7) 0.2644(4) 0.2232(4) 0.0354(13) Uani 1 1 d . . .
H9A H 0.4400 0.2361 0.1496 0.042 Uiso 1 1 calc R . .
C10 C 0.5411(6) 0.3713(4) 0.2629(4) 0.0309(12) Uani 1 1 d . . .
C11 C 0.5653(7) 0.4100(4) 0.3724(4) 0.0352(13) Uani 1 1 d . . .
H11A H 0.6254 0.4814 0.4006 0.042 Uiso 1 1 calc R . .
C12 C 0.5024(7) 0.3453(4) 0.4415(4) 0.0340(13) Uani 1 1 d . . .
H12A H 0.5183 0.3740 0.5150 0.041 Uiso 1 1 calc R . .
C13 C 0.6688(7) 0.4184(5) 0.1107(5) 0.0443(15) Uani 1 1 d . . .
C14 C 0.2333(7) 0.4904(5) 1.0371(4) 0.0409(14) Uani 1 1 d . . .
H14A H 0.2829 0.5550 1.0866 0.049 Uiso 1 1 calc R . .
C15 C 0.1468(7) 0.4033(5) 1.0695(5) 0.0438(15) Uani 1 1 d . . .
H15A H 0.1409 0.4063 1.1423 0.053 Uiso 1 1 calc R . .
C16 C 0.0672(7) 0.3098(5) 0.9940(5) 0.0411(15) Uani 1 1 d . . .
H16A H 0.0071 0.2510 1.0171 0.049 Uiso 1 1 calc R . .
C17 C 0.1668(7) 0.3865(4) 0.8587(4) 0.0358(13) Uani 1 1 d . . .
H17A H 0.1770 0.3802 0.7866 0.043 Uiso 1 1 calc R . .
C18 C 0.2474(7) 0.4825(4) 0.9292(4) 0.0329(13) Uani 1 1 d . . .
C19 C -0.1393(7) 0.3722(4) 0.6484(4) 0.0302(12) Uani 1 1 d . . .
C20 C -0.0635(6) 0.4389(4) 0.5729(4) 0.0275(12) Uani 1 1 d . . .
C21 C 0.0116(7) 0.3841(4) 0.4931(4) 0.0309(12) Uani 1 1 d . . .
H21A H 0.0183 0.3059 0.4878 0.037 Uiso 1 1 calc R . .
C22 C 0.0760(6) 0.4447(4) 0.4218(4) 0.0310(13) Uani 1 1 d . . .
H22A H 0.1282 0.4074 0.3699 0.046 Uiso 1 1 calc R . .
C23 C -0.2774(7) 0.0960(4) 0.8745(4) 0.0328(13) Uani 1 1 d . . .
C24 C -0.3924(7) 0.0476(4) 0.9401(4) 0.0303(12) Uani 1 1 d . . .
C25 C -0.5584(7) 0.0784(4) 0.9342(4) 0.0335(13) Uani 1 1 d . . .
H25A H -0.5987 0.1311 0.8894 0.040 Uiso 1 1 calc R . .
C26 C -0.6648(7) 0.0317(4) 0.9940(4) 0.0349(13) Uani 1 1 d . . .
H26A H -0.7757 0.0538 0.9900 0.052 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
Zn1 O1 1.979(3) . ?
Zn1 N1 2.080(4) . ?
Zn1 N2 2.120(5) . ?
Zn1 O3 2.123(3) . ?
Zn1 O4 2.163(3) . ?
Zn1 C23 2.471(5) . ?
O1 C19 1.279(6) . ?
N1 C1 1.341(6) . ?
N1 C5 1.342(6) . ?
C1 C2 1.375(7) . ?
O2 C19 1.237(6) . ?
N2 C16 1.343(6) . ?
N2 C17 1.347(6) . ?
C2 C3 1.372(7) . ?
O3 C23 1.263(6) . ?
C3 C4 1.376(6) . ?
N3 C6 1.357(6) . ?
N3 C7 1.412(6) . ?
N4 C13 1.339(7) . ?
N4 C10 1.411(6) . ?
O4 C23 1.258(6) . ?
C4 C5 1.381(7) . ?
C4 C6 1.499(7) . ?
O5 C6 1.217(6) . ?
O6 C13 1.213(7) . ?
C7 C12 1.380(7) . ?
C7 C8 1.387(7) . ?
C8 C9 1.386(6) . ?
C9 C10 1.376(7) . ?
C10 C11 1.374(7) . ?
C11 C12 1.383(7) . ?
C13 C18 1.505(7) 2_666 ?
C14 C15 1.356(7) . ?
C14 C18 1.388(7) . ?
C15 C16 1.385(8) . ?
C17 C18 1.378(7) . ?
C18 C13 1.505(7) 2_666 ?
C19 C20 1.509(6) . ?
C20 C22 1.389(6) 2_566 ?
C20 C21 1.392(6) . ?
C21 C22 1.381(6) . ?
C22 C20 1.389(6) 2_566 ?
C23 C24 1.490(6) . ?
C24 C26 1.382(6) 2_457 ?
C24 C25 1.383(7) . ?
C25 C26 1.380(6) . ?
C26 C24 1.382(6) 2_457 ?

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 N1 92.13(14) . . ?
O1 Zn1 N2 96.71(15) . . ?
N1 Zn1 N2 106.92(16) . . ?
O1 Zn1 O3 108.23(14) . . ?
N1 Zn1 O3 141.64(15) . . ?
N2 Zn1 O3 102.65(15) . . ?
O1 Zn1 O4 166.55(16) . . ?
N1 Zn1 O4 92.40(14) . . ?
N2 Zn1 O4 94.07(16) . . ?
O3 Zn1 O4 61.33(13) . . ?
O1 Zn1 C23 138.33(17) . . ?
N1 Zn1 C23 118.44(16) . . ?
N2 Zn1 C23 100.03(16) . . ?
O3 Zn1 C23 30.73(15) . . ?
O4 Zn1 C23 30.60(15) . . ?
C19 O1 Zn1 127.3(3) . . ?
C1 N1 C5 116.9(4) . . ?
C1 N1 Zn1 122.2(3) . . ?
C5 N1 Zn1 120.1(3) . . ?
N1 C1 C2 122.7(4) . . ?
C16 N2 C17 117.1(5) . . ?
C16 N2 Zn1 122.6(4) . . ?
C17 N2 Zn1 119.4(4) . . ?
C3 C2 C1 119.2(5) . . ?
C23 O3 Zn1 90.0(3) . . ?
C2 C3 C4 119.6(5) . . ?
C6 N3 C7 128.2(4) . . ?
C13 N4 C10 127.4(5) . . ?
C23 O4 Zn1 88.3(3) . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 C6 120.0(5) . . ?
C5 C4 C6 122.4(4) . . ?
N1 C5 C4 124.2(4) . . ?
O5 C6 N3 124.2(5) . . ?
O5 C6 C4 121.3(5) . . ?
N3 C6 C4 114.5(5) . . ?
C12 C7 C8 118.8(4) . . ?
C12 C7 N3 116.5(5) . . ?
C8 C7 N3 124.7(5) . . ?
C9 C8 C7 120.2(5) . . ?
C10 C9 C8 121.1(5) . . ?
C11 C10 C9 118.3(5) . . ?
C11 C10 N4 116.5(5) . . ?
C9 C10 N4 125.2(5) . . ?
C10 C11 C12 121.5(5) . . ?
C7 C12 C11 120.1(5) . . ?
O6 C13 N4 124.2(5) . . ?
O6 C13 C18 121.0(5) . 2_666 ?
N4 C13 C18 114.8(5) . 2_666 ?
C15 C14 C18 119.5(6) . . ?
C14 C15 C16 119.7(5) . . ?
N2 C16 C15 122.2(5) . . ?
N2 C17 C18 123.7(5) . . ?
C17 C18 C14 117.7(5) . . ?
C17 C18 C13 121.6(5) . 2_666 ?
C14 C18 C13 120.4(5) . 2_666 ?
O2 C19 O1 125.7(4) . . ?
O2 C19 C20 118.7(4) . . ?
O1 C19 C20 115.6(4) . . ?
C22 C20 C21 119.0(4) 2_566 . ?
C22 C20 C19 120.3(4) 2_566 . ?
C21 C20 C19 120.7(4) . . ?
C22 C21 C20 120.6(4) . . ?
C21 C22 C20 120.4(4) . 2_566 ?
O4 C23 O3 120.3(4) . . ?
O4 C23 C24 118.9(5) . . ?
O3 C23 C24 120.8(5) . . ?
O4 C23 Zn1 61.1(2) . . ?
O3 C23 Zn1 59.2(2) . . ?
C24 C23 Zn1 179.7(4) . . ?
C26 C24 C25 119.0(4) 2_457 . ?
C26 C24 C23 119.9(5) 2_457 . ?
C25 C24 C23 121.0(5) . . ?
C26 C25 C24 120.5(5) . . ?
C25 C26 C24 120.4(5) . 2_457 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.41
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.467
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.093
####################################################################### 
# 
# 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_MOF_2
_database_code_depnum_ccdc_archive 'CCDC 2175765'
_audit_update_record             
;
2022-05-29 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H22 N4 O8 Zn'
_chemical_formula_weight         583.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C c c a'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'x+1, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'-x, y+1/2, z-1/2'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.6671(6)
_cell_length_b                   19.4948(6)
_cell_length_c                   15.5450(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5354.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    20007
_cell_measurement_theta_min      2.03
_cell_measurement_theta_max      28.41

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18962
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         28.41
_reflns_number_total             3365
_reflns_number_gt                2815
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0457P)²+4.1703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3365
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.7500 0.0000 0.204622(13) 0.02328(8) Uani 1 2 d S . .
O1 O 0.65303(7) 0.02826(7) 0.15464(8) 0.0424(3) Uani 1 1 d . . .
C1 C 0.72012(9) 0.09669(8) 0.34870(10) 0.0316(3) Uani 1 1 d . . .
H1A H 0.6701 0.0891 0.3326 0.038 Uiso 1 1 calc R . .
N1 N 0.77548(8) 0.07159(7) 0.29904(7) 0.0276(3) Uani 1 1 d . . .
O1W O 1.0000 0.2500 0.40310(14) 0.0758(7) Uani 1 2 d S . .
H1WA H 0.9675 0.2437 0.4426 0.091 Uiso 1 1 d R . .
O2 O 0.66968(8) -0.07452(8) 0.09929(9) 0.0573(4) Uani 1 1 d . . .
N2 N 0.78110(8) 0.17992(7) 0.59207(8) 0.0338(3) Uani 1 1 d . . .
H2B H 0.7446 0.1511 0.5861 0.041 Uiso 1 1 calc R . .
C2 C 0.73418(9) 0.13341(9) 0.42284(10) 0.0325(3) Uani 1 1 d . . .
H2A H 0.6944 0.1502 0.4558 0.039 Uiso 1 1 calc R . .
O2W O 1.0000 0.3427(2) 0.2500 0.1292(14) Uani 1 2 d S . .
H2WA H 0.9642 0.3136 0.2510 0.155 Uiso 1 1 d R . .
O3 O 0.88376(8) 0.22498(8) 0.52497(9) 0.0558(4) Uani 1 1 d . . .
C3 C 0.80849(9) 0.14490(8) 0.44742(9) 0.0292(3) Uani 1 1 d . . .
C4 C 0.86595(9) 0.12062(9) 0.39507(10) 0.0343(3) Uani 1 1 d . . .
H4A H 0.9164 0.1288 0.4089 0.041 Uiso 1 1 calc R . .
C5 C 0.84718(9) 0.08407(9) 0.32191(10) 0.0334(3) Uani 1 1 d . . .
H5A H 0.8859 0.0675 0.2872 0.040 Uiso 1 1 calc R . .
C6 C 0.82858(9) 0.18686(8) 0.52550(10) 0.0337(3) Uani 1 1 d . . .
C7 C 0.78509(9) 0.21563(8) 0.67172(9) 0.0305(3) Uani 1 1 d . . .
C8 C 0.71699(10) 0.23279(8) 0.71121(9) 0.0325(3) Uani 1 1 d . . .
H8A H 0.6714 0.2210 0.6853 0.039 Uiso 1 1 calc R . .
C9 C 0.85315(10) 0.23282(9) 0.71064(10) 0.0377(4) Uani 1 1 d . . .
H9A H 0.8987 0.2215 0.6843 0.045 Uiso 1 1 calc R . .
C10 C 0.63355(9) -0.02058(10) 0.10481(10) 0.0353(3) Uani 1 1 d . . .
C11 C 0.56352(9) -0.01006(9) 0.05157(10) 0.0313(3) Uani 1 1 d . . .
C12 C 0.52162(10) 0.04989(10) 0.05862(11) 0.0392(4) Uani 1 1 d . . .
H12A H 0.5359 0.0834 0.0980 0.047 Uiso 1 1 calc R . .
C13 C 0.45861(9) 0.05989(9) 0.00709(12) 0.0395(4) Uani 1 1 d . . .
H13A H 0.4309 0.1003 0.0118 0.059 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
Zn1 O1 1.9601(11) 2_655 ?
Zn1 O1 1.9601(11) . ?
Zn1 N1 2.0747(12) 2_655 ?
Zn1 N1 2.0748(12) . ?
O1 C10 1.275(2) . ?
C1 N1 1.339(2) . ?
C1 C2 1.379(2) . ?
N1 C5 1.338(2) . ?
O2 C10 1.233(2) . ?
N2 C6 1.339(2) . ?
N2 C7 1.4222(18) . ?
C2 C3 1.386(2) . ?
O3 C6 1.226(2) . ?
C3 C4 1.385(2) . ?
C3 C6 1.506(2) . ?
C4 C5 1.382(2) . ?
C7 C9 1.387(2) . ?
C7 C8 1.392(2) . ?
C8 C8 1.380(3) 7_456 ?
C9 C9 1.395(3) 7_456 ?
C10 C11 1.503(2) . ?
C11 C12 1.388(2) . ?
C11 C13 1.389(2) 9_655 ?
C12 C13 1.385(2) . ?
C13 C11 1.389(2) 9_655 ?

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 O1 133.29(8) 2_655 . ?
O1 Zn1 N1 106.31(6) 2_655 2_655 ?
O1 Zn1 N1 106.26(5) . 2_655 ?
O1 Zn1 N1 106.26(5) 2_655 . ?
O1 Zn1 N1 106.32(6) . . ?
N1 Zn1 N1 89.95(7) 2_655 . ?
C10 O1 Zn1 105.48(10) . . ?
N1 C1 C2 122.68(14) . . ?
C5 N1 C1 118.17(13) . . ?
C5 N1 Zn1 121.04(11) . . ?
C1 N1 Zn1 119.69(11) . . ?
C6 N2 C7 126.33(14) . . ?
C1 C2 C3 119.01(14) . . ?
C4 C3 C2 118.51(13) . . ?
C4 C3 C6 119.12(14) . . ?
C2 C3 C6 122.23(14) . . ?
C5 C4 C3 118.94(14) . . ?
N1 C5 C4 122.64(14) . . ?
O3 C6 N2 124.37(15) . . ?
O3 C6 C3 120.75(14) . . ?
N2 C6 C3 114.86(14) . . ?
C9 C7 C8 119.93(14) . . ?
C9 C7 N2 122.75(15) . . ?
C8 C7 N2 117.31(14) . . ?
C8 C8 C7 120.15(9) 7_456 . ?
C7 C9 C9 119.91(9) . 7_456 ?
O2 C10 O1 122.65(15) . . ?
O2 C10 C11 120.28(16) . . ?
O1 C10 C11 117.07(15) . . ?
C12 C11 C13 119.39(14) . 9_655 ?
C12 C11 C10 120.72(15) . . ?
C13 C11 C10 119.87(15) 9_655 . ?
C13 C12 C11 120.11(16) . . ?
C12 C13 C11 120.50(16) . 9_655 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.41
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.136
####################################################################### 
# 
# 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_MOF_4
_database_code_depnum_ccdc_archive 'CCDC 2175767'
_audit_update_record             
;
2022-05-29 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H49 Cd2 N11 O15'
_chemical_formula_weight         1448.95

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.7737(9)
_cell_length_b                   14.7826(11)
_cell_length_c                   20.3526(16)
_cell_angle_alpha                90.830(2)
_cell_angle_beta                 91.007(2)
_cell_angle_gamma                109.013(2)
_cell_volume                     3063.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    65206
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      28.29

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64945
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         28.29
_reflns_number_total             15099
_reflns_number_gt                12858
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0562P)²+39.5231P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15099
_refine_ls_number_parameters     863
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.2209
_refine_ls_wR_factor_gt          0.2153
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.18559(5) 0.61870(3) 0.34254(2) 0.02899(13) Uani 1 1 d . . .
O1 O 0.1000(5) 0.4474(4) 0.3391(3) 0.0445(13) Uani 1 1 d . . .
N1 N 0.2114(6) 0.6175(5) 0.4561(3) 0.0390(14) Uani 1 1 d . . .
C1 C 0.3137(10) 0.6025(9) 0.4846(4) 0.068(3) Uani 1 1 d . . .
H1A H 0.3793 0.5950 0.4581 0.081 Uiso 1 1 calc R . .
O1W O 0.5015(13) 0.4945(12) -0.2379(9) 0.190(7) Uani 1 1 d . . .
H1WA H 0.4409 0.4982 -0.2640 0.228 Uiso 1 1 d R . .
H1WB H 0.5678 0.4971 -0.2607 0.228 Uiso 1 1 d R . .
Cd2 Cd 0.29995(5) -0.11351(3) 0.34135(2) 0.02839(13) Uani 1 1 d . . .
O2 O 0.3126(6) 0.5101(4) 0.3329(4) 0.0537(16) Uani 1 1 d . . .
N2 N 0.1606(8) 0.6241(5) 0.2305(4) 0.0521(18) Uani 1 1 d . . .
C2 C 0.3276(9) 0.5973(9) 0.5512(4) 0.063(3) Uani 1 1 d . . .
H2A H 0.4013 0.5865 0.5692 0.075 Uiso 1 1 calc R . .
O3 O 0.3777(5) 0.0556(4) 0.3390(3) 0.0392(12) Uani 1 1 d . . .
N3 N 0.3033(7) -0.1223(5) 0.2278(3) 0.0384(14) Uani 1 1 d . . .
C3 C 0.2320(8) 0.6083(6) 0.5916(4) 0.0430(18) Uani 1 1 d D . .
O4 O 0.1645(5) -0.0109(4) 0.3392(4) 0.0541(17) Uani 1 1 d . . .
N4 N 0.2941(6) -0.1140(5) 0.4556(3) 0.0365(13) Uani 1 1 d . . .
C4 C 0.1291(9) 0.6223(8) 0.5641(5) 0.060(3) Uani 1 1 d . . .
H4A H 0.0625 0.6294 0.5900 0.072 Uiso 1 1 calc R . .
O5 O 0.3948(5) 0.7383(4) 0.3435(3) 0.0474(14) Uani 1 1 d . . .
N5 N 0.1612(6) 0.6165(4) 0.7056(3) 0.0350(13) Uani 1 1 d . . .
H5B H 0.0956 0.6292 0.6880 0.042 Uiso 1 1 calc R . .
C5 C 0.1194(9) 0.6268(8) 0.4956(4) 0.057(3) Uani 1 1 d . . .
H5A H 0.0455 0.6366 0.4771 0.069 Uiso 1 1 calc R . .
O6 O 0.5153(5) 0.8904(4) 0.3470(3) 0.0431(13) Uani 1 1 d . . .
N6 N 0.1637(10) 0.6177(7) 0.9798(5) 0.073(3) Uani 1 1 d U . .
H6A H 0.2285 0.6036 0.9969 0.088 Uiso 1 1 calc R . .
C6 C 0.2561(7) 0.6021(6) 0.6650(4) 0.0403(17) Uani 1 1 d D . .
O7 O 0.0933(5) 0.7640(4) 0.3446(3) 0.0435(13) Uani 1 1 d . . .
N7 N 0.3803(8) -0.1310(7) -0.0188(4) 0.063(2) Uani 1 1 d U . .
H7A H 0.4264 -0.1620 -0.0007 0.075 Uiso 1 1 calc R . .
C7 C 0.1695(9) 0.6110(7) 0.7749(4) 0.049(2) Uani 1 1 d U . .
O8 O -0.0295(5) 0.6156(4) 0.3564(3) 0.0430(13) Uani 1 1 d . . .
N8 N 0.3664(6) -0.1189(5) -0.2958(3) 0.0403(14) Uani 1 1 d . . .
H8B H 0.4329 -0.1253 -0.3157 0.048 Uiso 1 1 calc R . .
C8 C 0.2614(15) 0.5891(14) 0.8112(6) 0.114(6) Uani 1 1 d . . .
H8A H 0.3275 0.5726 0.7905 0.137 Uiso 1 1 calc R . .
O9 O 0.3590(7) 0.5934(8) 0.6846(3) 0.086(3) Uani 1 1 d . . .
C9 C 0.2577(17) 0.5910(15) 0.8788(6) 0.124(7) Uani 1 1 d . . .
H9A H 0.3222 0.5757 0.9027 0.149 Uiso 1 1 calc R . .
N9 N 0.817(2) 0.789(2) -0.1121(14) 0.187(10) Uani 1 1 d . . .
O10 O 0.0120(18) 0.6692(14) 1.0064(8) 0.182(6) Uani 1 1 d U . .
C10 C 0.1672(15) 0.6134(9) 0.9106(5) 0.077(4) Uani 1 1 d . . .
N10 N 0.516(3) 0.462(2) -0.1158(15) 0.235(12) Uani 1 1 d U B .
H10A H 0.5038 0.4877 -0.1519 0.282 Uiso 1 1 calc R . .
O11 O 0.270(2) -0.0315(14) -0.0018(10) 0.205(8) Uani 1 1 d U . .
C11 C 0.0698(18) 0.6329(12) 0.8757(6) 0.108(6) Uani 1 1 d . . .
H11A H 0.0035 0.6481 0.8972 0.130 Uiso 1 1 calc R . .
N11 N 0.158(3) 0.076(2) -0.1003(16) 0.260(12) Uani 1 1 d U . .
H11B H 0.1610 0.0479 -0.0639 0.312 Uiso 1 1 calc R A 1
O12 O 0.1658(7) -0.1034(8) -0.3133(3) 0.087(3) Uani 1 1 d . . .
C12 C 0.0720(14) 0.6296(10) 0.8070(6) 0.085(4) Uani 1 1 d U . .
H12A H 0.0043 0.6405 0.7829 0.102 Uiso 1 1 calc R . .
C13 C 0.0964(18) 0.6354(13) 1.0233(7) 0.103(5) Uani 1 1 d DU . .
O13 O 0.657(3) 0.498(2) -0.0126(10) 0.305(16) Uani 1 1 d . B .
C14 C 0.1230(12) 0.6313(8) 1.0942(5) 0.062(3) Uani 1 1 d DU . .
O14 O 0.059(3) 0.052(3) -0.2023(12) 0.35(2) Uani 1 1 d . . .
C15 C 0.2347(17) 0.6253(13) 1.1221(6) 0.107(5) Uani 1 1 d . . .
H15A H 0.3021 0.6212 1.0955 0.129 Uiso 1 1 calc R . .
C16 C 0.2502(14) 0.6250(11) 0.1895(6) 0.090(4) Uani 1 1 d . . .
H16A H 0.3311 0.6254 0.2064 0.107 Uiso 1 1 calc R . .
C17 C 0.0482(12) 0.6288(10) 0.2034(5) 0.077(3) Uani 1 1 d . . .
H17A H -0.0192 0.6291 0.2312 0.092 Uiso 1 1 calc R . .
C18 C 0.0275(14) 0.6330(11) 1.1375(5) 0.090(4) Uani 1 1 d . . .
H18A H -0.0519 0.6371 1.1217 0.108 Uiso 1 1 calc R . .
C19 C 0.4038(11) -0.1273(9) 0.1941(5) 0.067(3) Uani 1 1 d . . .
H19A H 0.4747 -0.1358 0.2168 0.080 Uiso 1 1 calc R . .
C20 C 0.4095(12) -0.1205(10) 0.1259(5) 0.073(3) Uani 1 1 d . . .
H20A H 0.4810 -0.1275 0.1041 0.087 Uiso 1 1 calc R . .
C21 C 0.3109(12) -0.1036(9) 0.0915(4) 0.066(3) Uani 1 1 d D . .
C22 C 0.2065(15) -0.1040(12) 0.1259(7) 0.097(4) Uani 1 1 d U . .
H22A H 0.1320 -0.1007 0.1036 0.117 Uiso 1 1 calc R . .
C23 C 0.2057(12) -0.1090(12) 0.1933(5) 0.088(5) Uani 1 1 d . . .
H23A H 0.1340 -0.1028 0.2155 0.106 Uiso 1 1 calc R . .
C24 C 0.3147(15) -0.0906(9) 0.0158(6) 0.087(4) Uani 1 1 d DU . .
C25 C 0.3747(10) -0.1232(8) -0.0888(5) 0.056(2) Uani 1 1 d U . .
C26 C 0.2686(17) -0.1212(14) -0.1218(8) 0.118(5) Uani 1 1 d U . .
H26A H 0.1956 -0.1211 -0.0982 0.141 Uiso 1 1 calc R . .
C27 C 0.2611(16) -0.1194(13) -0.1907(7) 0.106(5) Uani 1 1 d U . .
H27A H 0.1849 -0.1174 -0.2119 0.127 Uiso 1 1 calc R . .
C28 C 0.3669(8) -0.1206(7) -0.2260(4) 0.0451(19) Uani 1 1 d . . .
C29 C 0.4644(12) -0.1371(10) -0.1917(5) 0.074(4) Uani 1 1 d . . .
H29A H 0.5317 -0.1485 -0.2149 0.089 Uiso 1 1 calc R . .
C30 C 0.4703(13) -0.1380(10) -0.1244(5) 0.081(4) Uani 1 1 d . . .
H30A H 0.5411 -0.1489 -0.1032 0.097 Uiso 1 1 calc R . .
C31 C 0.2677(7) -0.1076(6) -0.3323(5) 0.0440(19) Uani 1 1 d . . .
C32 C 0.2854(7) -0.1100(5) -0.4072(3) 0.0327(14) Uani 1 1 d . . .
C33 C 0.1861(9) -0.0961(9) -0.4466(4) 0.062(3) Uani 1 1 d . . .
H33A H 0.1149 -0.0845 -0.4274 0.074 Uiso 1 1 calc R . .
C34 C 0.1943(10) -0.0997(9) 0.4858(4) 0.063(3) Uani 1 1 d . . .
H34A H 0.1264 -0.0916 0.4603 0.075 Uiso 1 1 calc R . .
C35 C 0.3896(8) -0.1245(7) 0.4931(4) 0.048(2) Uani 1 1 d . . .
H35A H 0.4619 -0.1323 0.4725 0.058 Uiso 1 1 calc R . .
C36 C 0.3892(8) -0.1246(7) -0.4397(4) 0.0458(19) Uani 1 1 d . . .
H36A H 0.4582 -0.1344 -0.4161 0.055 Uiso 1 1 calc R . .
C37 C 0.2129(7) 0.4391(5) 0.3366(4) 0.0349(15) Uani 1 1 d . . .
C38 C 0.2246(7) 0.3409(5) 0.3379(4) 0.0351(15) Uani 1 1 d . . .
C39 C 0.1166(8) 0.2608(6) 0.3355(6) 0.060(3) Uani 1 1 d . . .
H39A H 0.0335 0.2670 0.3330 0.073 Uiso 1 1 calc R . .
C40 C 0.1289(8) 0.1699(6) 0.3368(6) 0.060(3) Uani 1 1 d . . .
H40A H 0.0544 0.1158 0.3356 0.071 Uiso 1 1 calc R . .
C41 C 0.2515(7) 0.1606(5) 0.3397(4) 0.0340(15) Uani 1 1 d . . .
C42 C 0.3598(8) 0.2402(6) 0.3420(6) 0.057(3) Uani 1 1 d . . .
H42A H 0.4431 0.2342 0.3434 0.069 Uiso 1 1 calc R . .
C43 C 0.3459(8) 0.3307(6) 0.3423(6) 0.058(3) Uani 1 1 d . . .
H43A H 0.4202 0.3849 0.3455 0.069 Uiso 1 1 calc R . .
C44 C 0.2636(7) 0.0616(5) 0.3391(4) 0.0328(14) Uani 1 1 d . . .
C45 C 0.5044(6) 0.8024(5) 0.3458(3) 0.0326(14) Uani 1 1 d . . .
C46 C 0.6292(6) 0.7771(5) 0.3489(3) 0.0300(13) Uani 1 1 d . . .
C47 C 0.7502(7) 0.8470(5) 0.3452(4) 0.0395(17) Uani 1 1 d . . .
H47A H 0.7547 0.9107 0.3424 0.047 Uiso 1 1 calc R . .
C48 C 0.8657(7) 0.8243(5) 0.3457(4) 0.0391(17) Uani 1 1 d . . .
H48A H 0.9463 0.8724 0.3423 0.047 Uiso 1 1 calc R . .
C49 C 0.8603(6) 0.7304(5) 0.3514(3) 0.0303(13) Uani 1 1 d . . .
C50 C 0.7394(7) 0.6601(5) 0.3553(5) 0.048(2) Uani 1 1 d . . .
H50A H 0.7352 0.5965 0.3589 0.058 Uiso 1 1 calc R . .
C51 C 0.6241(7) 0.6826(6) 0.3538(5) 0.049(2) Uani 1 1 d . . .
H51A H 0.5435 0.6343 0.3562 0.059 Uiso 1 1 calc R . .
C52 C -0.0165(6) 0.7017(5) 0.3510(3) 0.0297(13) Uani 1 1 d . . .
C53 C 0.652(4) 0.662(3) -0.147(2) 0.126(10) Uani 0.482(9) 1 d P B 1
C53' C 0.733(4) 0.749(3) -0.158(2) 0.126(10) Uani 0.518(9) 1 d P B 2
C54 C 0.826(6) 0.797(5) -0.164(3) 0.137(11) Uani 0.482(9) 1 d PU B 1
C54' C 0.922(4) 0.891(3) -0.176(2) 0.137(11) Uani 0.518(9) 1 d P . 2
C55 C 0.687(4) 0.622(3) -0.092(2) 0.126(9) Uani 0.482(9) 1 d P B 1
C55' C 0.586(4) 0.614(3) -0.093(2) 0.126(9) Uani 0.518(9) 1 d P B 2
C56 C 0.791(4) 0.668(3) -0.0532(18) 0.106(7) Uani 0.482(9) 1 d P B 1
C56' C 0.866(4) 0.764(3) -0.0657(18) 0.106(7) Uani 0.518(9) 1 d P B 2
C57 C 0.867(4) 0.834(3) -0.047(2) 0.118(8) Uani 0.482(9) 1 d PU B 1
C57' C 0.968(4) 0.920(3) -0.0625(19) 0.118(8) Uani 0.518(9) 1 d P . 2
C58 C 0.620(4) 0.527(3) -0.072(2) 0.213(13) Uani 1 1 d U . .
C59 C 0.422(3) 0.355(3) -0.1104(17) 0.241(19) Uani 1 1 d . . .
C60 C 0.356(4) 0.324(3) -0.164(2) 0.243(16) Uani 1 1 d U B .
H60A H 0.3580 0.3635 -0.1993 0.291 Uiso 1 1 calc R C 1
C61 C 0.292(14) 0.243(7) -0.165(4) 0.22(4) Uani 0.482(9) 1 d P B 1
H61A H 0.2570 0.2170 -0.2054 0.266 Uiso 0.482(9) 1 calc PR B 1
C61' C 0.211(14) 0.195(7) -0.174(4) 0.22(4) Uani 0.518(9) 1 d P B 2
C62 C 0.259(3) 0.178(3) -0.1090(19) 0.208(12) Uani 1 1 d U B .
C63 C 0.359(3) 0.226(3) -0.0506(18) 0.230(14) Uani 1 1 d U . .
H63A H 0.3616 0.1901 -0.0138 0.276 Uiso 1 1 calc R B 1
C64 C 0.438(3) 0.314(2) -0.0519(14) 0.085(5) Uani 0.482(9) 1 d P B 1
H64A H 0.4961 0.3453 -0.0181 0.102 Uiso 0.482(9) 1 calc PR B 1
C64' C 0.512(3) 0.287(2) -0.0157(12) 0.085(5) Uani 0.518(9) 1 d P B 2
C65 C 0.063(4) 0.027(3) -0.1477(17) 0.109(9) Uani 0.482(9) 1 d P B 1
H65A H -0.0014 -0.0284 -0.1352 0.130 Uiso 0.482(9) 1 calc PR B 1
C65' C -0.010(3) -0.049(3) -0.1188(15) 0.109(9) Uani 0.518(9) 1 d P . 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
Cd1 N2 2.297(8) . ?
Cd1 O8 2.324(5) . ?
Cd1 N1 2.325(7) . ?
Cd1 O5 2.368(5) . ?
Cd1 O1 2.396(5) . ?
Cd1 O2 2.433(5) . ?
Cd1 O7 2.645(5) . ?
O1 C37 1.263(9) . ?
N1 C1 1.319(11) . ?
N1 C5 1.327(10) . ?
C1 C2 1.368(13) . ?
C1 H1A 0.9300 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8501 . ?
Cd2 O6 2.303(5) 1_545 ?
Cd2 N3 2.314(6) . ?
Cd2 N4 2.328(6) . ?
Cd2 O3 2.365(5) . ?
Cd2 O7 2.371(5) 1_545 ?
Cd2 O4 2.424(5) . ?
Cd2 C44 2.742(6) . ?
O2 C37 1.238(9) . ?
N2 C16 1.284(13) . ?
N2 C17 1.344(14) . ?
C2 C3 1.378(11) . ?
C2 H2A 0.9300 . ?
O3 C44 1.260(8) . ?
N3 C19 1.314(11) . ?
N3 C23 1.323(12) . ?
C3 C4 1.311(12) . ?
C3 C6 1.520(9) . ?
O4 C44 1.242(8) . ?
N4 C34 1.321(10) . ?
N4 C35 1.321(10) . ?
C4 C5 1.399(12) . ?
C4 H4A 0.9300 . ?
O5 C45 1.250(9) . ?
N5 C6 1.393(9) . ?
N5 C7 1.417(10) . ?
N5 H5B 0.8600 . ?
C5 H5A 0.9300 . ?
O6 C45 1.268(9) . ?
O6 Cd2 2.303(5) 1_565 ?
N6 C13 1.231(16) . ?
N6 C10 1.410(13) . ?
N6 H6A 0.8600 . ?
C6 O9 1.218(10) . ?
O7 C52 1.250(8) . ?
O7 Cd2 2.371(5) 1_565 ?
N7 C24 1.279(14) . ?
N7 C25 1.433(12) . ?
N7 H7A 0.8600 . ?
C7 C12 1.347(14) . ?
C7 C8 1.349(16) . ?
O8 C52 1.241(8) . ?
N8 C31 1.342(10) . ?
N8 C28 1.422(10) . ?
N8 H8B 0.8600 . ?
C8 C9 1.378(15) . ?
C8 H8A 0.9300 . ?
C9 C10 1.306(18) . ?
C9 H9A 0.9300 . ?
N9 C54 1.06(5) . ?
N9 C56' 1.20(4) . ?
N9 C53' 1.28(4) . ?
N9 C57 1.48(5) . ?
O10 C13 1.22(2) . ?
C10 C11 1.366(19) . ?
N10 C58 1.50(4) . ?
N10 C59 1.58(4) . ?
N10 H10A 0.8600 . ?
O11 C24 1.18(2) . ?
C11 C12 1.401(17) . ?
C11 H11A 0.9300 . ?
N11 C65 1.40(4) . ?
N11 C62 1.56(4) . ?
N11 H11B 0.8600 . ?
O12 C31 1.190(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.472(14) . ?
O13 C58 1.38(4) . ?
C14 C15 1.352(19) . ?
C14 C18 1.372(15) . ?
O14 C65 1.18(3) . ?
C15 C16 1.379(17) 1_556 ?
C15 H15A 0.9300 . ?
C16 C15 1.379(17) 1_554 ?
C16 H16A 0.9300 . ?
C17 C18 1.362(15) 1_554 ?
C17 H17A 0.9300 . ?
C18 C17 1.361(15) 1_556 ?
C18 H18A 0.9300 . ?
C19 C20 1.393(13) . ?
C19 H19A 0.9300 . ?
C20 C21 1.353(15) . ?
C20 H20A 0.9300 . ?
C21 C22 1.333(17) . ?
C21 C24 1.555(13) . ?
C22 C23 1.376(17) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C25 C26 1.323(19) . ?
C25 C30 1.343(14) . ?
C26 C27 1.40(2) . ?
C26 H26A 0.9300 . ?
C27 C28 1.363(17) . ?
C27 H27A 0.9300 . ?
C28 C29 1.339(12) . ?
C29 C30 1.371(14) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.541(11) . ?
C32 C36 1.383(10) . ?
C32 C33 1.395(11) . ?
C33 C34 1.382(12) 1_554 ?
C33 H33A 0.9300 . ?
C34 C33 1.382(12) 1_556 ?
C34 H34A 0.9300 . ?
C35 C36 1.367(11) 1_556 ?
C35 H35A 0.9300 . ?
C36 C35 1.367(11) 1_554 ?
C36 H36A 0.9300 . ?
C37 C38 1.499(9) . ?
C38 C39 1.362(11) . ?
C38 C43 1.364(11) . ?
C39 C40 1.394(10) . ?
C39 H39A 0.9300 . ?
C40 C41 1.372(10) . ?
C40 H40A 0.9300 . ?
C41 C42 1.359(10) . ?
C41 C44 1.511(9) . ?
C42 C43 1.394(10) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
C45 C46 1.509(9) . ?
C46 C47 1.379(9) . ?
C46 C51 1.385(10) . ?
C47 C48 1.390(9) . ?
C47 H47A 0.9300 . ?
C48 C49 1.376(9) . ?
C48 H48A 0.9300 . ?
C49 C50 1.381(10) . ?
C49 C52 1.520(8) 1_655 ?
C50 C51 1.386(10) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 C49 1.520(8) 1_455 ?
C53 C55 1.37(5) . ?
C54' C65' 1.48(5) 1_665 ?
C55 C56 1.34(5) . ?
C55 C58 1.43(5) . ?
C55' C58 1.51(5) . ?
C57' C65' 1.24(4) 1_665 ?
C59 C60 1.28(4) . ?
C59 C64 1.37(3) . ?
C60 C61 1.17(9) . ?
C60 H60A 0.9300 . ?
C61 C62 1.47(10) . ?
C61 H61A 0.9300 . ?
C61' C62 1.46(9) . ?
C62 C63 1.59(4) . ?
C63 C64 1.30(4) . ?
C63 C64' 1.74(4) . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?
C65' C57' 1.24(4) 1_445 ?
C65' C54' 1.48(5) 1_445 ?

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
N2 Cd1 O8 90.6(3) . . ?
N2 Cd1 N1 178.5(3) . . ?
O8 Cd1 N1 89.0(2) . . ?
N2 Cd1 O5 92.8(2) . . ?
O8 Cd1 O5 135.8(2) . . ?
N1 Cd1 O5 86.4(2) . . ?
N2 Cd1 O1 91.1(2) . . ?
O8 Cd1 O1 86.71(19) . . ?
N1 Cd1 O1 90.3(2) . . ?
O5 Cd1 O1 137.18(19) . . ?
N2 Cd1 O2 92.3(3) . . ?
O8 Cd1 O2 140.28(19) . . ?
N1 Cd1 O2 88.9(2) . . ?
O5 Cd1 O2 83.6(2) . . ?
O1 Cd1 O2 53.65(18) . . ?
N2 Cd1 O7 84.4(2) . . ?
O8 Cd1 O7 51.57(18) . . ?
N1 Cd1 O7 94.2(2) . . ?
O5 Cd1 O7 84.96(18) . . ?
O1 Cd1 O7 137.85(17) . . ?
O2 Cd1 O7 167.93(18) . . ?
C37 O1 Cd1 93.0(4) . . ?
C1 N1 C5 116.5(7) . . ?
C1 N1 Cd1 122.2(5) . . ?
C5 N1 Cd1 121.1(6) . . ?
N1 C1 C2 123.0(8) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
H1WA O1W H1WB 107.7 . . ?
O6 Cd2 N3 89.9(2) 1_545 . ?
O6 Cd2 N4 89.7(2) 1_545 . ?
N3 Cd2 N4 176.8(2) . . ?
O6 Cd2 O3 88.18(18) 1_545 . ?
N3 Cd2 O3 90.7(2) . . ?
N4 Cd2 O3 92.5(2) . . ?
O6 Cd2 O7 134.81(19) 1_545 1_545 ?
N3 Cd2 O7 92.3(2) . 1_545 ?
N4 Cd2 O7 85.7(2) . 1_545 ?
O3 Cd2 O7 136.88(17) . 1_545 ?
O6 Cd2 O4 142.34(19) 1_545 . ?
N3 Cd2 O4 92.4(2) . . ?
N4 Cd2 O4 89.8(2) . . ?
O3 Cd2 O4 54.24(17) . . ?
O7 Cd2 O4 82.65(18) 1_545 . ?
O6 Cd2 C44 115.4(2) 1_545 . ?
N3 Cd2 C44 92.0(2) . . ?
N4 Cd2 C44 91.1(2) . . ?
O3 Cd2 C44 27.31(18) . . ?
O7 Cd2 C44 109.6(2) 1_545 . ?
O4 Cd2 C44 26.93(19) . . ?
C37 O2 Cd1 91.9(4) . . ?
C16 N2 C17 115.0(10) . . ?
C16 N2 Cd1 124.2(9) . . ?
C17 N2 Cd1 120.8(6) . . ?
C1 C2 C3 119.8(8) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C44 O3 Cd2 93.2(4) . . ?
C19 N3 C23 116.1(8) . . ?
C19 N3 Cd2 124.5(6) . . ?
C23 N3 Cd2 118.8(6) . . ?
C4 C3 C2 117.9(8) . . ?
C4 C3 C6 125.9(8) . . ?
C2 C3 C6 116.1(7) . . ?
C44 O4 Cd2 91.0(4) . . ?
C34 N4 C35 117.0(7) . . ?
C34 N4 Cd2 119.9(5) . . ?
C35 N4 Cd2 123.0(5) . . ?
C3 C4 C5 120.0(8) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C45 O5 Cd1 178.2(6) . . ?
C6 N5 C7 121.8(7) . . ?
C6 N5 H5B 119.1 . . ?
C7 N5 H5B 119.1 . . ?
N1 C5 C4 122.7(8) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C45 O6 Cd2 102.6(4) . 1_565 ?
C13 N6 C10 139.4(13) . . ?
C13 N6 H6A 110.3 . . ?
C10 N6 H6A 110.3 . . ?
O9 C6 N5 124.5(7) . . ?
O9 C6 C3 119.5(7) . . ?
N5 C6 C3 115.7(7) . . ?
C52 O7 Cd2 175.4(5) . 1_565 ?
C52 O7 Cd1 85.3(4) . . ?
Cd2 O7 Cd1 96.39(17) 1_565 . ?
C24 N7 C25 118.0(9) . . ?
C24 N7 H7A 121.0 . . ?
C25 N7 H7A 121.0 . . ?
C12 C7 C8 117.7(10) . . ?
C12 C7 N5 114.4(10) . . ?
C8 C7 N5 128.0(9) . . ?
C52 O8 Cd1 100.7(4) . . ?
C31 N8 C28 123.4(7) . . ?
C31 N8 H8B 118.3 . . ?
C28 N8 H8B 118.3 . . ?
C7 C8 C9 120.3(12) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C10 C9 C8 122.7(14) . . ?
C10 C9 H9A 118.7 . . ?
C8 C9 H9A 118.7 . . ?
C54 N9 C56' 141(5) . . ?
C54 N9 C53' 51(3) . . ?
C56' N9 C53' 137(4) . . ?
C54 N9 C57 144(6) . . ?
C56' N9 C57 47(2) . . ?
C53' N9 C57 159(4) . . ?
C9 C10 C11 118.9(11) . . ?
C9 C10 N6 123.3(13) . . ?
C11 C10 N6 117.8(11) . . ?
C58 N10 C59 134(3) . . ?
C58 N10 H10A 113.1 . . ?
C59 N10 H10A 113.1 . . ?
C10 C11 C12 118.7(12) . . ?
C10 C11 H11A 120.7 . . ?
C12 C11 H11A 120.7 . . ?
C65 N11 C62 124(3) . . ?
C65 N11 H11B 117.8 . . ?
C62 N11 H11B 117.8 . . ?
C7 C12 C11 121.7(13) . . ?
C7 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
O10 C13 N6 117.3(15) . . ?
O10 C13 C14 117.8(15) . . ?
N6 C13 C14 124.3(15) . . ?
C15 C14 C18 115.1(10) . . ?
C15 C14 C13 126.1(11) . . ?
C18 C14 C13 118.8(12) . . ?
C14 C15 C16 120.9(12) . 1_556 ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 1_556 . ?
N2 C16 C15 124.6(13) . 1_554 ?
N2 C16 H16A 117.7 . . ?
C15 C16 H16A 117.7 1_554 . ?
N2 C17 C18 123.7(11) . 1_554 ?
N2 C17 H17A 118.1 . . ?
C18 C17 H17A 118.1 1_554 . ?
C17 C18 C14 120.5(13) 1_556 . ?
C17 C18 H18A 119.7 1_556 . ?
C14 C18 H18A 119.7 . . ?
N3 C19 C20 123.3(10) . . ?
N3 C19 H19A 118.4 . . ?
C20 C19 H19A 118.4 . . ?
C21 C20 C19 120.0(10) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C22 C21 C20 116.0(10) . . ?
C22 C21 C24 121.6(12) . . ?
C20 C21 C24 122.4(10) . . ?
C21 C22 C23 121.9(12) . . ?
C21 C22 H22A 119.0 . . ?
C23 C22 H22A 119.0 . . ?
N3 C23 C22 122.3(10) . . ?
N3 C23 H23A 118.8 . . ?
C22 C23 H23A 118.8 . . ?
O11 C24 N7 126.5(16) . . ?
O11 C24 C21 113.3(14) . . ?
N7 C24 C21 119.3(10) . . ?
C26 C25 C30 116.5(11) . . ?
C26 C25 N7 123.5(11) . . ?
C30 C25 N7 118.6(9) . . ?
C25 C26 C27 123.2(15) . . ?
C25 C26 H26A 118.4 . . ?
C27 C26 H26A 118.4 . . ?
C28 C27 C26 119.2(14) . . ?
C28 C27 H27A 120.4 . . ?
C26 C27 H27A 120.4 . . ?
C29 C28 C27 115.7(10) . . ?
C29 C28 N8 121.4(8) . . ?
C27 C28 N8 122.3(9) . . ?
C28 C29 C30 123.5(10) . . ?
C28 C29 H29A 118.2 . . ?
C30 C29 H29A 118.2 . . ?
C25 C30 C29 120.5(10) . . ?
C25 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
O12 C31 N8 127.2(9) . . ?
O12 C31 C32 117.5(8) . . ?
N8 C31 C32 115.1(6) . . ?
C36 C32 C33 116.4(7) . . ?
C36 C32 C31 127.0(7) . . ?
C33 C32 C31 116.6(6) . . ?
C34 C33 C32 119.6(8) 1_554 . ?
C34 C33 H33A 120.2 1_554 . ?
C32 C33 H33A 120.2 . . ?
N4 C34 C33 123.2(8) . 1_556 ?
N4 C34 H34A 118.4 . . ?
C33 C34 H34A 118.4 1_556 . ?
N4 C35 C36 124.3(7) . 1_556 ?
N4 C35 H35A 117.8 . . ?
C36 C35 H35A 117.8 1_556 . ?
C35 C36 C32 119.5(7) 1_554 . ?
C35 C36 H36A 120.3 1_554 . ?
C32 C36 H36A 120.3 . . ?
O2 C37 O1 121.3(6) . . ?
O2 C37 C38 120.0(6) . . ?
O1 C37 C38 118.7(7) . . ?
C39 C38 C43 118.8(7) . . ?
C39 C38 C37 121.5(7) . . ?
C43 C38 C37 119.6(7) . . ?
C38 C39 C40 121.0(7) . . ?
C38 C39 H39A 119.5 . . ?
C40 C39 H39A 119.5 . . ?
C41 C40 C39 119.6(8) . . ?
C41 C40 H40A 120.2 . . ?
C39 C40 H40A 120.2 . . ?
C42 C41 C40 119.7(7) . . ?
C42 C41 C44 121.1(6) . . ?
C40 C41 C44 119.1(6) . . ?
C41 C42 C43 120.0(7) . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C38 C43 C42 120.8(8) . . ?
C38 C43 H43A 119.6 . . ?
C42 C43 H43A 119.6 . . ?
O4 C44 O3 121.5(6) . . ?
O4 C44 C41 120.9(6) . . ?
O3 C44 C41 117.5(6) . . ?
O4 C44 Cd2 62.1(4) . . ?
O3 C44 Cd2 59.4(3) . . ?
C41 C44 Cd2 176.6(5) . . ?
O5 C45 O6 121.7(6) . . ?
O5 C45 C46 120.8(6) . . ?
O6 C45 C46 117.5(6) . . ?
C47 C46 C51 118.7(6) . . ?
C47 C46 C45 120.9(6) . . ?
C51 C46 C45 120.4(6) . . ?
C46 C47 C48 121.4(6) . . ?
C46 C47 H47A 119.3 . . ?
C48 C47 H47A 119.3 . . ?
C49 C48 C47 119.7(6) . . ?
C49 C48 H48A 120.1 . . ?
C47 C48 H48A 120.1 . . ?
C48 C49 C50 119.1(6) . . ?
C48 C49 C52 121.8(6) . 1_655 ?
C50 C49 C52 119.1(6) . 1_655 ?
C49 C50 C51 121.1(7) . . ?
C49 C50 H50A 119.4 . . ?
C51 C50 H50A 119.4 . . ?
C46 C51 C50 119.9(7) . . ?
C46 C51 H51A 120.1 . . ?
C50 C51 H51A 120.1 . . ?
O8 C52 O7 122.2(6) . . ?
O8 C52 C49 117.9(6) . 1_455 ?
O7 C52 C49 119.9(6) . 1_455 ?
C56 C55 C53 123(4) . . ?
C56 C55 C58 113(4) . . ?
C53 C55 C58 124(5) . . ?
O13 C58 C55 118(4) . . ?
O13 C58 N10 122(4) . . ?
C55 C58 N10 119(4) . . ?
O13 C58 C55' 134(4) . . ?
C55 C58 C55' 42(2) . . ?
N10 C58 C55' 93(3) . . ?
C60 C59 C64 135(4) . . ?
C60 C59 N10 112(3) . . ?
C64 C59 N10 113(3) . . ?
C61 C60 C59 115(6) . . ?
C61 C60 H60A 122.4 . . ?
C59 C60 H60A 122.4 . . ?
C60 C61 C62 128(6) . . ?
C60 C61 H61A 116.0 . . ?
C62 C61 H61A 116.0 . . ?
C61' C62 C61 37(6) . . ?
C61' C62 N11 97(4) . . ?
C61 C62 N11 133(5) . . ?
C61' C62 C63 144(5) . . ?
C61 C62 C63 107(4) . . ?
N11 C62 C63 119(3) . . ?
C64 C63 C62 123(3) . . ?
C64 C63 C64' 45.8(18) . . ?
C62 C63 C64' 155(3) . . ?
C64 C63 H63A 118.6 . . ?
C62 C63 H63A 118.6 . . ?
C64' C63 H63A 77.4 . . ?
C63 C64 C59 110(3) . . ?
C63 C64 H64A 124.9 . . ?
C59 C64 H64A 124.9 . . ?
O14 C65 N11 125(5) . . ?
O14 C65 H65A 117.7 . . ?
N11 C65 H65A 117.7 . . ?
C57' C65' C54' 119(4) 1_445 1_445 ?

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
N2 Cd1 O1 C37 94.3(5) . . . . ?
O8 Cd1 O1 C37 -175.1(5) . . . . ?
N1 Cd1 O1 C37 -86.1(5) . . . . ?
O5 Cd1 O1 C37 -1.1(6) . . . . ?
O2 Cd1 O1 C37 2.3(5) . . . . ?
O7 Cd1 O1 C37 177.3(4) . . . . ?
N2 Cd1 N1 C1 -115(10) . . . . ?
O8 Cd1 N1 C1 168.3(8) . . . . ?
O5 Cd1 N1 C1 -55.7(8) . . . . ?
O1 Cd1 N1 C1 81.6(8) . . . . ?
O2 Cd1 N1 C1 28.0(8) . . . . ?
O7 Cd1 N1 C1 -140.3(8) . . . . ?
N2 Cd1 N1 C5 69(10) . . . . ?
O8 Cd1 N1 C5 -7.8(7) . . . . ?
O5 Cd1 N1 C5 128.2(8) . . . . ?
O1 Cd1 N1 C5 -94.5(7) . . . . ?
O2 Cd1 N1 C5 -148.2(8) . . . . ?
O7 Cd1 N1 C5 43.5(8) . . . . ?
C5 N1 C1 C2 -0.7(17) . . . . ?
Cd1 N1 C1 C2 -177.0(9) . . . . ?
N2 Cd1 O2 C37 -92.1(5) . . . . ?
O8 Cd1 O2 C37 1.7(7) . . . . ?
N1 Cd1 O2 C37 88.8(5) . . . . ?
O5 Cd1 O2 C37 175.3(5) . . . . ?
O1 Cd1 O2 C37 -2.3(5) . . . . ?
O7 Cd1 O2 C37 -166.1(9) . . . . ?
O8 Cd1 N2 C16 -178.3(10) . . . . ?
N1 Cd1 N2 C16 105(10) . . . . ?
O5 Cd1 N2 C16 45.7(10) . . . . ?
O1 Cd1 N2 C16 -91.6(10) . . . . ?
O2 Cd1 N2 C16 -38.0(10) . . . . ?
O7 Cd1 N2 C16 130.4(10) . . . . ?
O8 Cd1 N2 C17 3.2(9) . . . . ?
N1 Cd1 N2 C17 -73(10) . . . . ?
O5 Cd1 N2 C17 -132.7(9) . . . . ?
O1 Cd1 N2 C17 89.9(9) . . . . ?
O2 Cd1 N2 C17 143.6(9) . . . . ?
O7 Cd1 N2 C17 -48.1(9) . . . . ?
N1 C1 C2 C3 0(2) . . . . ?
O6 Cd2 O3 C44 -177.0(5) 1_545 . . . ?
N3 Cd2 O3 C44 93.1(5) . . . . ?
N4 Cd2 O3 C44 -87.4(5) . . . . ?
O7 Cd2 O3 C44 -1.0(6) 1_545 . . . ?
O4 Cd2 O3 C44 0.6(5) . . . . ?
O6 Cd2 N3 C19 2.9(8) 1_545 . . . ?
N4 Cd2 N3 C19 -80(4) . . . . ?
O3 Cd2 N3 C19 91.1(8) . . . . ?
O7 Cd2 N3 C19 -131.9(8) 1_545 . . . ?
O4 Cd2 N3 C19 145.4(8) . . . . ?
C44 Cd2 N3 C19 118.4(8) . . . . ?
O6 Cd2 N3 C23 -167.7(9) 1_545 . . . ?
N4 Cd2 N3 C23 109(4) . . . . ?
O3 Cd2 N3 C23 -79.5(9) . . . . ?
O7 Cd2 N3 C23 57.5(9) 1_545 . . . ?
O4 Cd2 N3 C23 -25.3(9) . . . . ?
C44 Cd2 N3 C23 -52.2(9) . . . . ?
C1 C2 C3 C4 0.8(17) . . . . ?
C1 C2 C3 C6 -179.6(10) . . . . ?
O6 Cd2 O4 C44 3.5(7) 1_545 . . . ?
N3 Cd2 O4 C44 -89.6(5) . . . . ?
N4 Cd2 O4 C44 92.7(5) . . . . ?
O3 Cd2 O4 C44 -0.6(5) . . . . ?
O7 Cd2 O4 C44 178.3(5) 1_545 . . . ?
O6 Cd2 N4 C34 168.5(8) 1_545 . . . ?
N3 Cd2 N4 C34 -108(4) . . . . ?
O3 Cd2 N4 C34 80.3(8) . . . . ?
O7 Cd2 N4 C34 -56.5(8) 1_545 . . . ?
O4 Cd2 N4 C34 26.1(8) . . . . ?
C44 Cd2 N4 C34 53.0(8) . . . . ?
O6 Cd2 N4 C35 -8.9(7) 1_545 . . . ?
N3 Cd2 N4 C35 74(4) . . . . ?
O3 Cd2 N4 C35 -97.0(7) . . . . ?
O7 Cd2 N4 C35 126.1(7) 1_545 . . . ?
O4 Cd2 N4 C35 -151.2(7) . . . . ?
C44 Cd2 N4 C35 -124.3(7) . . . . ?
C2 C3 C4 C5 -0.6(16) . . . . ?
C6 C3 C4 C5 179.8(9) . . . . ?
N2 Cd1 O5 C45 147(18) . . . . ?
O8 Cd1 O5 C45 53(18) . . . . ?
N1 Cd1 O5 C45 -32(18) . . . . ?
O1 Cd1 O5 C45 -119(18) . . . . ?
O2 Cd1 O5 C45 -121(18) . . . . ?
O7 Cd1 O5 C45 63(18) . . . . ?
C1 N1 C5 C4 0.9(16) . . . . ?
Cd1 N1 C5 C4 177.2(8) . . . . ?
C3 C4 C5 N1 -0.2(18) . . . . ?
C7 N5 C6 O9 -7.7(14) . . . . ?
C7 N5 C6 C3 178.7(7) . . . . ?
C4 C3 C6 O9 -176.5(11) . . . . ?
C2 C3 C6 O9 4.0(14) . . . . ?
C4 C3 C6 N5 -2.6(14) . . . . ?
C2 C3 C6 N5 177.9(9) . . . . ?
N2 Cd1 O7 C52 93.1(5) . . . . ?
O8 Cd1 O7 C52 -2.2(4) . . . . ?
N1 Cd1 O7 C52 -87.6(4) . . . . ?
O5 Cd1 O7 C52 -173.6(4) . . . . ?
O1 Cd1 O7 C52 7.5(6) . . . . ?
O2 Cd1 O7 C52 167.9(10) . . . . ?
N2 Cd1 O7 Cd2 -91.2(3) . . . 1_565 ?
O8 Cd1 O7 Cd2 173.6(3) . . . 1_565 ?
N1 Cd1 O7 Cd2 88.1(2) . . . 1_565 ?
O5 Cd1 O7 Cd2 2.1(2) . . . 1_565 ?
O1 Cd1 O7 Cd2 -176.8(2) . . . 1_565 ?
O2 Cd1 O7 Cd2 -16.4(11) . . . 1_565 ?
C6 N5 C7 C12 178.1(10) . . . . ?
C6 N5 C7 C8 -2.4(17) . . . . ?
N2 Cd1 O8 C52 -80.2(5) . . . . ?
N1 Cd1 O8 C52 98.3(5) . . . . ?
O5 Cd1 O8 C52 14.5(6) . . . . ?
O1 Cd1 O8 C52 -171.3(5) . . . . ?
O2 Cd1 O8 C52 -174.6(4) . . . . ?
O7 Cd1 O8 C52 2.2(4) . . . . ?
C12 C7 C8 C9 -3(3) . . . . ?
N5 C7 C8 C9 177.2(15) . . . . ?
C7 C8 C9 C10 0(3) . . . . ?
C8 C9 C10 C11 2(3) . . . . ?
C8 C9 C10 N6 -178.6(16) . . . . ?
C13 N6 C10 C9 180(2) . . . . ?
C13 N6 C10 C11 -1(3) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
N6 C10 C11 C12 179.6(13) . . . . ?
C8 C7 C12 C11 4(2) . . . . ?
N5 C7 C12 C11 -176.0(13) . . . . ?
C10 C11 C12 C7 -2(2) . . . . ?
C10 N6 C13 O10 -10(3) . . . . ?
C10 N6 C13 C14 179.1(13) . . . . ?
O10 C13 C14 C15 -158.1(19) . . . . ?
N6 C13 C14 C15 13(3) . . . . ?
O10 C13 C14 C18 22(2) . . . . ?
N6 C13 C14 C18 -166.7(15) . . . . ?
C18 C14 C15 C16 -2(2) . . . 1_556 ?
C13 C14 C15 C16 177.9(15) . . . 1_556 ?
C17 N2 C16 C15 -4(2) . . . 1_554 ?
Cd1 N2 C16 C15 177.9(12) . . . 1_554 ?
C16 N2 C17 C18 1(2) . . . 1_554 ?
Cd1 N2 C17 C18 179.4(11) . . . 1_554 ?
C15 C14 C18 C17 0(2) . . . 1_556 ?
C13 C14 C18 C17 179.6(14) . . . 1_556 ?
C23 N3 C19 C20 -0.8(18) . . . . ?
Cd2 N3 C19 C20 -171.7(9) . . . . ?
N3 C19 C20 C21 3(2) . . . . ?
C19 C20 C21 C22 -6(2) . . . . ?
C19 C20 C21 C24 177.1(12) . . . . ?
C20 C21 C22 C23 8(2) . . . . ?
C24 C21 C22 C23 -175.5(14) . . . . ?
C19 N3 C23 C22 2(2) . . . . ?
Cd2 N3 C23 C22 173.7(12) . . . . ?
C21 C22 C23 N3 -6(3) . . . . ?
C25 N7 C24 O11 -16(3) . . . . ?
C25 N7 C24 C21 175.8(11) . . . . ?
C22 C21 C24 O11 41(2) . . . . ?
C20 C21 C24 O11 -142.2(17) . . . . ?
C22 C21 C24 N7 -148.7(15) . . . . ?
C20 C21 C24 N7 28(2) . . . . ?
C24 N7 C25 C26 -34(2) . . . . ?
C24 N7 C25 C30 159.7(13) . . . . ?
C30 C25 C26 C27 -10(3) . . . . ?
N7 C25 C26 C27 -176.0(15) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
C26 C27 C28 C29 9(2) . . . . ?
C26 C27 C28 N8 -180.0(14) . . . . ?
C31 N8 C28 C29 176.4(10) . . . . ?
C31 N8 C28 C27 5.9(16) . . . . ?
C27 C28 C29 C30 -10(2) . . . . ?
N8 C28 C29 C30 178.9(12) . . . . ?
C26 C25 C30 C29 9(2) . . . . ?
N7 C25 C30 C29 175.9(12) . . . . ?
C28 C29 C30 C25 1(2) . . . . ?
C28 N8 C31 O12 -4.7(15) . . . . ?
C28 N8 C31 C32 -178.7(7) . . . . ?
O12 C31 C32 C36 -172.9(10) . . . . ?
N8 C31 C32 C36 1.7(12) . . . . ?
O12 C31 C32 C33 7.0(13) . . . . ?
N8 C31 C32 C33 -178.4(8) . . . . ?
C36 C32 C33 C34 1.5(15) . . . 1_554 ?
C31 C32 C33 C34 -178.5(10) . . . 1_554 ?
C35 N4 C34 C33 -0.5(16) . . . 1_556 ?
Cd2 N4 C34 C33 -178.0(9) . . . 1_556 ?
C34 N4 C35 C36 2.3(15) . . . 1_556 ?
Cd2 N4 C35 C36 179.7(7) . . . 1_556 ?
C33 C32 C36 C35 0.1(13) . . . 1_554 ?
C31 C32 C36 C35 -180.0(8) . . . 1_554 ?
Cd1 O2 C37 O1 4.2(8) . . . . ?
Cd1 O2 C37 C38 -176.0(6) . . . . ?
Cd1 O1 C37 O2 -4.3(8) . . . . ?
Cd1 O1 C37 C38 176.0(6) . . . . ?
O2 C37 C38 C39 -173.5(9) . . . . ?
O1 C37 C38 C39 6.3(12) . . . . ?
O2 C37 C38 C43 7.1(12) . . . . ?
O1 C37 C38 C43 -173.1(9) . . . . ?
C43 C38 C39 C40 -0.6(16) . . . . ?
C37 C38 C39 C40 180.0(10) . . . . ?
C38 C39 C40 C41 -0.8(18) . . . . ?
C39 C40 C41 C42 0.6(16) . . . . ?
C39 C40 C41 C44 -178.3(9) . . . . ?
C40 C41 C42 C43 0.9(16) . . . . ?
C44 C41 C42 C43 179.7(9) . . . . ?
C39 C38 C43 C42 2.2(16) . . . . ?
C37 C38 C43 C42 -178.4(9) . . . . ?
C41 C42 C43 C38 -2.3(17) . . . . ?
Cd2 O4 C44 O3 1.0(8) . . . . ?
Cd2 O4 C44 C41 -178.3(6) . . . . ?
Cd2 O3 C44 O4 -1.0(8) . . . . ?
Cd2 O3 C44 C41 178.3(6) . . . . ?
C42 C41 C44 O4 177.6(9) . . . . ?
C40 C41 C44 O4 -3.6(13) . . . . ?
C42 C41 C44 O3 -1.8(12) . . . . ?
C40 C41 C44 O3 177.1(9) . . . . ?
C42 C41 C44 Cd2 23(10) . . . . ?
C40 C41 C44 Cd2 -158(9) . . . . ?
O6 Cd2 C44 O4 -177.7(5) 1_545 . . . ?
N3 Cd2 C44 O4 91.4(5) . . . . ?
N4 Cd2 C44 O4 -87.5(5) . . . . ?
O3 Cd2 C44 O4 179.0(8) . . . . ?
O7 Cd2 C44 O4 -1.7(6) 1_545 . . . ?
O6 Cd2 C44 O3 3.3(5) 1_545 . . . ?
N3 Cd2 C44 O3 -87.6(5) . . . . ?
N4 Cd2 C44 O3 93.5(5) . . . . ?
O7 Cd2 C44 O3 179.2(4) 1_545 . . . ?
O4 Cd2 C44 O3 -179.0(8) . . . . ?
O6 Cd2 C44 C41 -23(9) 1_545 . . . ?
N3 Cd2 C44 C41 -114(9) . . . . ?
N4 Cd2 C44 C41 68(9) . . . . ?
O3 Cd2 C44 C41 -26(9) . . . . ?
O7 Cd2 C44 C41 153(9) 1_545 . . . ?
O4 Cd2 C44 C41 155(9) . . . . ?
Cd1 O5 C45 O6 -63(19) . . . . ?
Cd1 O5 C45 C46 115(18) . . . . ?
Cd2 O6 C45 O5 -1.4(8) 1_565 . . . ?
Cd2 O6 C45 C46 -179.9(5) 1_565 . . . ?
O5 C45 C46 C47 174.0(7) . . . . ?
O6 C45 C46 C47 -7.6(11) . . . . ?
O5 C45 C46 C51 -4.4(11) . . . . ?
O6 C45 C46 C51 174.1(8) . . . . ?
C51 C46 C47 C48 0.7(13) . . . . ?
C45 C46 C47 C48 -177.7(7) . . . . ?
C46 C47 C48 C49 -1.4(13) . . . . ?
C47 C48 C49 C50 1.2(13) . . . . ?
C47 C48 C49 C52 178.9(7) . . . 1_655 ?
C48 C49 C50 C51 -0.3(14) . . . . ?
C52 C49 C50 C51 -178.0(8) 1_655 . . . ?
C47 C46 C51 C50 0.2(14) . . . . ?
C45 C46 C51 C50 178.6(8) . . . . ?
C49 C50 C51 C46 -0.4(15) . . . . ?
Cd1 O8 C52 O7 -4.3(8) . . . . ?
Cd1 O8 C52 C49 175.0(5) . . . 1_455 ?
Cd2 O7 C52 O8 -109(6) 1_565 . . . ?
Cd1 O7 C52 O8 3.7(7) . . . . ?
Cd2 O7 C52 C49 72(6) 1_565 . . 1_455 ?
Cd1 O7 C52 C49 -175.6(6) . . . 1_455 ?
C56 C55 C58 O13 7(5) . . . . ?
C53 C55 C58 O13 -174(4) . . . . ?
C56 C55 C58 N10 -170(3) . . . . ?
C53 C55 C58 N10 9(6) . . . . ?
C56 C55 C58 C55' 132(6) . . . . ?
C53 C55 C58 C55' -48(4) . . . . ?
C59 N10 C58 O13 2(6) . . . . ?
C59 N10 C58 C55 180(4) . . . . ?
C59 N10 C58 C55' -146(4) . . . . ?
C58 N10 C59 C60 -174(4) . . . . ?
C58 N10 C59 C64 2(6) . . . . ?
C64 C59 C60 C61 0(12) . . . . ?
N10 C59 C60 C61 175(9) . . . . ?
C59 C60 C61 C62 12(18) . . . . ?
C60 C61 C62 C61' 153(30) . . . . ?
C60 C61 C62 N11 168(10) . . . . ?
C60 C61 C62 C63 -17(17) . . . . ?
C65 N11 C62 C61' 2(7) . . . . ?
C65 N11 C62 C61 -6(10) . . . . ?
C65 N11 C62 C63 178(3) . . . . ?
C61' C62 C63 C64 0(12) . . . . ?
C61 C62 C63 C64 10(8) . . . . ?
N11 C62 C63 C64 -173(3) . . . . ?
C61' C62 C63 C64' -55(14) . . . . ?
C61 C62 C63 C64' -44(10) . . . . ?
N11 C62 C63 C64' 132(6) . . . . ?
C62 C63 C64 C59 -2(5) . . . . ?
C64' C63 C64 C59 150(4) . . . . ?
C60 C59 C64 C63 -5(7) . . . . ?
N10 C59 C64 C63 -180(3) . . . . ?
C62 N11 C65 O14 10(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.995
_refine_diff_density_min         -3.205
_refine_diff_density_rms         0.160
####################################################################### 
# 
# 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_lm
_database_code_depnum_ccdc_archive 'CCDC 1439039'
loop_
_audit_author_name
_audit_author_address
'shi shixingxing' 'Guangxi normol University'
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H43 Cu2 N9 O13'
_chemical_formula_weight         1165.06

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7796(7)
_cell_length_b                   36.563(2)
_cell_length_c                   15.8187(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9780(10)
_cell_angle_gamma                90.00
_cell_volume                     6174.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.11
_cell_measurement_theta_max      25.56

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2392
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8640
_exptl_absorpt_correction_T_max  0.8891
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36597
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.11
_diffrn_reflns_theta_max         25.56
_reflns_number_total             11525
_reflns_number_gt                8621
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1750P)²+20.9930P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11525
_refine_ls_number_parameters     731
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.2844
_refine_ls_wR_factor_gt          0.2683
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.15054(6) 0.477886(16) 0.57699(4) 0.0214(2) Uani 1 1 d . . .
O1 O 0.2122(7) 0.53729(19) 0.5927(5) 0.0845(19) Uani 1 1 d U . .
C1 C 0.1228(8) 0.5553(2) 0.5487(5) 0.0548(19) Uani 1 1 d . . .
N1 N 0.6816(7) 0.2903(2) 1.1035(5) 0.0585(17) Uani 1 1 d . . .
N2 N -0.0634(7) 0.2833(2) 1.8885(5) 0.069(2) Uani 1 1 d . . .
Cu2 Cu 0.79456(6) 0.285862(16) 0.98669(4) 0.0205(2) Uani 1 1 d . . .
O2 O 0.0295(7) 0.53869(18) 0.5153(5) 0.089(2) Uani 1 1 d . . .
C2 C 0.1341(8) 0.5950(2) 0.5426(5) 0.0547(19) Uani 1 1 d . . .
O3 O 0.1091(6) 0.72802(16) 0.4587(4) 0.0688(16) Uani 1 1 d . . .
C3 C 0.2243(9) 0.6137(3) 0.5951(6) 0.071(2) Uani 1 1 d . . .
H3A H 0.2762 0.6010 0.6370 0.085 Uiso 1 1 calc R . .
N3 N 0.4590(8) 0.2817(3) 1.3649(5) 0.099(3) Uani 1 1 d . . .
H3B H 0.5257 0.2685 1.3725 0.118 Uiso 1 1 calc R . .
N4 N 0.1478(8) 0.2713(3) 1.6221(5) 0.085(3) Uani 1 1 d . . .
H4B H 0.0682 0.2696 1.6071 0.102 Uiso 1 1 calc R . .
O4 O 0.2714(6) 0.72625(17) 0.5593(5) 0.0793(19) Uani 1 1 d . . .
C4 C 0.2402(10) 0.6517(3) 0.5869(7) 0.077(3) Uani 1 1 d . . .
H4A H 0.3008 0.6639 0.6240 0.093 Uiso 1 1 calc R . .
O5 O 0.7274(7) 0.3470(2) 0.9415(5) 0.087(2) Uani 1 1 d . . .
C5 C 0.1657(7) 0.6707(2) 0.5238(5) 0.0556(19) Uani 1 1 d . . .
N5 N 0.0268(8) 0.4795(2) 0.6868(5) 0.072(2) Uani 1 1 d . . .
N6 N -0.7330(9) 0.4672(2) 1.4661(5) 0.080(2) Uani 1 1 d . . .
O6 O 0.6158(7) 0.29935(19) 0.8855(5) 0.084(2) Uani 1 1 d . . .
C6 C 0.1831(8) 0.7106(2) 0.5117(5) 0.0553(19) Uani 1 1 d . . .
O7 O 0.2159(6) 0.41880(18) 0.6295(4) 0.0735(17) Uani 1 1 d . . .
C7 C 0.0742(8) 0.6513(2) 0.4704(6) 0.063(2) Uani 1 1 d . . .
H7A H 0.0238 0.6636 0.4270 0.076 Uiso 1 1 calc R . .
N7 N -0.4396(9) 0.4670(2) 1.2390(6) 0.087(3) Uani 1 1 d . A .
H7B H -0.4237 0.4858 1.2715 0.105 Uiso 1 1 calc R . .
N8 N -0.1816(11) 0.4676(4) 0.9553(7) 0.123(4) Uani 1 1 d . A .
H8B H -0.1128 0.4554 0.9614 0.148 Uiso 1 1 calc R . .
O8 O 0.3376(6) 0.46569(17) 0.6751(4) 0.0755(18) Uani 1 1 d . . .
C8 C 0.0574(8) 0.6143(2) 0.4810(6) 0.064(2) Uani 1 1 d . . .
H8A H -0.0063 0.6022 0.4462 0.077 Uiso 1 1 calc R . .
O9 O 0.3032(7) 0.2698(3) 1.7328(5) 0.108(3) Uani 1 1 d . . .
C9 C 0.6361(10) 0.3336(3) 0.8912(6) 0.067(2) Uani 1 1 d . . .
N9 N 0.992(2) 0.3557(7) 1.1861(17) 0.220(7) Uani 1 1 d U . .
C10 C 0.5515(8) 0.3595(2) 0.8365(6) 0.065(2) Uani 1 1 d . A .
O10 O 0.3678(15) 0.3254(4) 1.2828(10) 0.228(9) Uani 1 1 d . . .
C11 C 0.4452(9) 0.3461(3) 0.7841(7) 0.077(3) Uani 1 1 d . . .
H11A H 0.4274 0.3212 0.7831 0.092 Uiso 1 1 calc R . .
O11 O -0.3087(16) 0.5028(6) 0.8664(10) 0.278(12) Uani 1 1 d . A .
C12 C 0.3691(10) 0.3694(3) 0.7355(7) 0.076(3) Uani 1 1 d . A .
H12A H 0.2971 0.3603 0.7031 0.092 Uiso 1 1 calc R . .
O12 O -0.5468(15) 0.4148(3) 1.2216(10) 0.216(8) Uani 1 1 d . . .
O13 O 0.9554(8) 0.3131(3) 1.0822(6) 0.108(3) Uani 1 1 d . . .
C13 C 0.3952(9) 0.4067(2) 0.7323(6) 0.063(2) Uani 1 1 d . . .
C14 C 0.3112(8) 0.4317(2) 0.6754(6) 0.060(2) Uani 1 1 d . A .
C15 C 0.5016(9) 0.4194(3) 0.7842(6) 0.069(2) Uani 1 1 d . A .
H15A H 0.5211 0.4442 0.7832 0.083 Uiso 1 1 calc R . .
C16 C 0.5763(10) 0.3972(3) 0.8352(6) 0.074(3) Uani 1 1 d . . .
H16A H 0.6452 0.4068 0.8702 0.088 Uiso 1 1 calc R A .
C17 C 0.0568(11) 0.2874(5) 1.9075(9) 0.137(7) Uani 1 1 d . . .
H17A H 0.0891 0.2938 1.9632 0.164 Uiso 1 1 calc R . .
C18 C 0.1396(15) 0.2828(4) 1.8481(10) 0.119(5) Uani 1 1 d U . .
H18A H 0.2256 0.2844 1.8650 0.142 Uiso 1 1 calc R . .
C19 C 0.0941(8) 0.2760(3) 1.7662(6) 0.062(2) Uani 1 1 d U . .
C20 C -0.0259(12) 0.2748(7) 1.7463(8) 0.179(11) Uani 1 1 d . . .
H20A H -0.0619 0.2748 1.6893 0.215 Uiso 1 1 calc R . .
C21 C -0.0991(12) 0.2738(6) 1.8095(7) 0.170(9) Uani 1 1 d . . .
H21A H -0.1810 0.2656 1.7953 0.204 Uiso 1 1 calc R . .
C22 C 0.1908(8) 0.2720(3) 1.7048(6) 0.068(2) Uani 1 1 d . . .
C23 C 0.2258(9) 0.2735(4) 1.5567(6) 0.086(3) Uani 1 1 d . . .
C24 C 0.3273(10) 0.2471(4) 1.5536(7) 0.097(4) Uani 1 1 d . . .
H24A H 0.3421 0.2282 1.5929 0.117 Uiso 1 1 calc R . .
C25 C 0.3995(9) 0.2518(4) 1.4895(7) 0.093(4) Uani 1 1 d . . .
H25A H 0.4661 0.2358 1.4869 0.111 Uiso 1 1 calc R . .
C26 C 0.3786(10) 0.2789(5) 1.4291(7) 0.108(5) Uani 1 1 d . . .
C27 C 0.2762(14) 0.3046(5) 1.4306(9) 0.153(8) Uani 1 1 d . . .
H27A H 0.2603 0.3233 1.3906 0.183 Uiso 1 1 calc R . .
C28 C 0.2050(12) 0.2997(5) 1.4947(8) 0.123(6) Uani 1 1 d . . .
H28A H 0.1373 0.3153 1.4962 0.148 Uiso 1 1 calc R . .
C29 C 0.4435(11) 0.3020(4) 1.2954(8) 0.093(4) Uani 1 1 d . . .
C30 C 0.5371(9) 0.2981(3) 1.2347(6) 0.071(2) Uani 1 1 d . . .
C31 C 0.5914(9) 0.2654(3) 1.2183(6) 0.071(2) Uani 1 1 d . . .
H31A H 0.5802 0.2448 1.2508 0.085 Uiso 1 1 calc R . .
C32 C 0.6623(9) 0.2637(3) 1.1533(6) 0.070(2) Uani 1 1 d . . .
H32A H 0.6999 0.2414 1.1442 0.084 Uiso 1 1 calc R . .
C33 C 0.5534(11) 0.3268(3) 1.1812(7) 0.088(3) Uani 1 1 d . . .
H33A H 0.5138 0.3490 1.1878 0.105 Uiso 1 1 calc R . .
C34 C 0.6272(11) 0.3229(3) 1.1187(7) 0.082(3) Uani 1 1 d . . .
H34A H 0.6410 0.3430 1.0853 0.098 Uiso 1 1 calc R . .
C35 C -0.6565(12) 0.4914(3) 1.4406(8) 0.103(4) Uani 1 1 d . . .
H35A H -0.6465 0.5136 1.4696 0.124 Uiso 1 1 calc R . .
C36 C -0.5884(14) 0.4857(3) 1.3717(9) 0.111(5) Uani 1 1 d . . .
H36A H -0.5428 0.5047 1.3521 0.133 Uiso 1 1 calc R . .
C37 C -0.5900(10) 0.4526(3) 1.3347(7) 0.078(3) Uani 1 1 d . . .
C38 C -0.6667(13) 0.4262(3) 1.3622(8) 0.103(4) Uani 1 1 d . . .
H38A H -0.6687 0.4028 1.3388 0.124 Uiso 1 1 calc R . .
C39 C -0.7396(13) 0.4342(3) 1.4236(8) 0.103(4) Uani 1 1 d . . .
H39A H -0.7962 0.4167 1.4373 0.124 Uiso 1 1 calc R . .
C40 C -0.5206(12) 0.4437(3) 1.2608(8) 0.094(4) Uani 1 1 d . . .
C41 C -0.3755(11) 0.4648(3) 1.1676(7) 0.081(3) Uani 1 1 d U . .
C42 C -0.385(3) 0.4967(10) 1.123(2) 0.173(11) Uani 0.597(7) 1 d PU A 1
H42A H -0.4428 0.5151 1.1296 0.208 Uiso 1 1 calc R A 1
C42' C -0.467(5) 0.4651(15) 1.087(4) 0.173(11) Uani 0.403(7) 1 d P A 2
C43 C -0.282(3) 0.4990(9) 1.053(2) 0.151(9) Uani 0.597(7) 1 d PU A 1
H43A H -0.2473 0.5208 1.0378 0.181 Uiso 0.597(7) 1 calc PR A 1
C43' C -0.190(5) 0.4805(13) 1.105(3) 0.151(9) Uani 0.403(7) 1 d P A 2
H43B H -0.1135 0.4927 1.1094 0.181 Uiso 0.403(7) 1 calc PR A 2
C44 C -0.2539(13) 0.4659(4) 1.0225(9) 0.100(4) Uani 1 1 d U . .
C45 C -0.275(2) 0.4319(8) 1.0693(18) 0.219(10) Uani 1 1 d U A .
H45A H -0.2501 0.4097 1.0480 0.263 Uiso 1 1 calc R B 1
C46 C -0.3269(19) 0.4318(6) 1.1399(14) 0.095(5) Uani 0.597(7) 1 d PU A 1
H46A H -0.3314 0.4104 1.1709 0.114 Uiso 0.597(7) 1 calc PR A 1
C46' C -0.252(3) 0.4745(8) 1.179(2) 0.095(5) Uani 0.403(7) 1 d P A 2
H46B H -0.2088 0.4773 1.2339 0.114 Uiso 0.403(7) 1 calc PR A 2
C47 C -0.2092(14) 0.4859(4) 0.8848(10) 0.109(4) Uani 1 1 d U . .
C48 C -0.1222(12) 0.4811(3) 0.8177(8) 0.091(3) Uani 1 1 d U A .
C49 C -0.115(2) 0.5092(7) 0.7652(16) 0.110(6) Uani 0.597(7) 1 d PU A 1
H49A H -0.1595 0.5306 0.7714 0.132 Uiso 0.597(7) 1 calc PR A 1
C49' C -0.022(3) 0.5065(10) 0.819(2) 0.110(6) Uani 0.403(7) 1 d P A 2
H49B H -0.0130 0.5253 0.8593 0.132 Uiso 0.403(7) 1 calc PR A 2
C50 C -0.041(2) 0.5059(8) 0.7012(17) 0.121(6) Uani 0.597(7) 1 d PU A 1
H50A H -0.0414 0.5258 0.6644 0.146 Uiso 0.597(7) 1 calc PR A 1
C50' C 0.064(4) 0.5030(11) 0.760(2) 0.121(6) Uani 0.403(7) 1 d P A 2
H50B H 0.1407 0.5152 0.7671 0.146 Uiso 0.403(7) 1 calc PR A 2
C51 C -0.0047(18) 0.4493(6) 0.7239(13) 0.088(4) Uani 0.597(7) 1 d PU A 1
H51A H 0.0193 0.4270 0.7029 0.106 Uiso 0.597(7) 1 calc PR A 1
C51' C -0.088(3) 0.4674(8) 0.680(2) 0.088(4) Uani 0.403(7) 1 d P A 2
H51B H -0.1206 0.4557 0.6296 0.106 Uiso 0.403(7) 1 calc PR A 2
C52 C -0.0729(19) 0.4491(6) 0.7937(13) 0.093(5) Uani 0.597(7) 1 d PU A 1
H52A H -0.0839 0.4275 0.8229 0.112 Uiso 0.597(7) 1 calc PR A 1
C52' C -0.157(3) 0.4707(8) 0.739(2) 0.093(5) Uani 0.403(7) 1 d P A 2
H52B H -0.2416 0.4650 0.7246 0.112 Uiso 0.403(7) 1 calc PR A 2
C53 C 0.945(2) 0.3438(5) 1.1134(13) 0.175(9) Uani 1 1 d . A .
H53A H 0.8956 0.3604 1.0789 0.210 Uiso 1 1 calc R . .
C54 C 0.975(4) 0.3948(12) 1.211(3) 0.209(15) Uani 0.597(7) 1 d PU A 1
H54A H 0.9804 0.4104 1.1628 0.314 Uiso 1 1 calc R A 1
H54B H 1.0395 0.4014 1.2567 0.314 Uiso 1 1 calc R A 1
H54C H 0.8945 0.3977 1.2295 0.314 Uiso 1 1 calc R A 1
C54' C 1.020(7) 0.411(2) 1.179(5) 0.209(15) Uani 0.403(7) 1 d P A 2
C55 C 0.988(3) 0.3316(8) 1.253(2) 0.220(7) Uani 1 1 d U A .


_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
Cu1 O1 2.275(7) . ?
Cu1 N6 2.328(8) 1_654 ?
Cu1 N5 2.333(7) . ?
Cu1 O2 2.341(8) 3_566 ?
Cu1 O7 2.386(6) . ?
Cu1 O8 2.409(7) . ?
O1 C1 1.288(10) . ?
C1 O2 1.229(10) . ?
C1 C2 1.463(11) . ?
N1 C32 1.284(11) . ?
N1 C34 1.366(12) . ?
N1 Cu2 2.355(7) . ?
N2 C17 1.298(14) . ?
N2 C21 1.304(13) . ?
N2 Cu2 2.329(8) 1_456 ?
Cu2 N2 2.328(8) 1_654 ?
Cu2 O13 2.356(8) . ?
Cu2 O4 2.375(7) 2_646 ?
Cu2 O6 2.379(7) . ?
Cu2 O5 2.426(7) . ?
O2 Cu1 2.341(7) 3_566 ?
C2 C3 1.370(12) . ?
C2 C8 1.381(12) . ?
O3 C6 1.250(10) . ?
C3 C4 1.407(13) . ?
N3 C29 1.319(14) . ?
N3 C26 1.427(12) . ?
N4 C22 1.327(12) . ?
N4 C23 1.422(12) . ?
O4 C6 1.266(10) . ?
O4 Cu2 2.375(7) 2_656 ?
C4 C5 1.379(12) . ?
O5 C9 1.274(12) . ?
C5 C7 1.400(12) . ?
C5 C6 1.485(11) . ?
N5 C50 1.25(3) . ?
N5 C51' 1.30(3) . ?
N5 C51 1.32(2) . ?
N5 C50' 1.45(4) . ?
N6 C35 1.310(13) . ?
N6 C39 1.377(13) . ?
N6 Cu1 2.328(8) 1_456 ?
O6 C9 1.273(11) . ?
O7 C14 1.263(11) . ?
C7 C8 1.377(11) . ?
N7 C40 1.302(13) . ?
N7 C41 1.406(12) . ?
N8 C47 1.300(17) . ?
N8 C44 1.404(15) . ?
O8 C14 1.277(10) . ?
O9 C22 1.233(11) . ?
C9 C10 1.502(12) . ?
N9 C53 1.27(2) . ?
N9 C55 1.39(3) . ?
N9 C54 1.50(4) . ?
C10 C11 1.405(14) . ?
C10 C16 1.406(13) . ?
O10 C29 1.179(15) . ?
C11 C12 1.346(13) . ?
O11 C47 1.237(18) . ?
C12 C13 1.395(12) . ?
O12 C40 1.239(14) . ?
O13 C53 1.238(17) . ?
C13 C15 1.394(13) . ?
C13 C14 1.495(12) . ?
C15 C16 1.333(12) . ?
C17 C18 1.393(18) . ?
C18 C19 1.345(16) . ?
C19 C20 1.288(15) . ?
C19 C22 1.527(12) . ?
C20 C21 1.358(16) . ?
C23 C28 1.369(16) . ?
C23 C24 1.465(15) . ?
C24 C25 1.372(14) . ?
C25 C26 1.373(17) . ?
C26 C27 1.454(18) . ?
C27 C28 1.365(15) . ?
C29 C30 1.493(13) . ?
C30 C31 1.369(14) . ?
C30 C33 1.376(14) . ?
C31 C32 1.366(13) . ?
C33 C34 1.360(13) . ?
C35 C36 1.412(15) . ?
C36 C37 1.342(15) . ?
C37 C38 1.382(14) . ?
C37 C40 1.507(13) . ?
C38 C39 1.363(14) . ?
C41 C42 1.37(4) . ?
C41 C46' 1.37(3) . ?
C41 C46 1.41(2) . ?
C41 C42' 1.50(6) . ?
C42 C43 1.67(4) . ?
C43 C44 1.35(3) . ?
C43' C46' 1.44(5) . ?
C43' C44 1.49(5) . ?
C44 C45 1.48(3) . ?
C45 C46 1.32(3) . ?
C47 C48 1.521(18) . ?
C48 C52' 1.30(3) . ?
C48 C49 1.33(3) . ?
C48 C52 1.36(2) . ?
C48 C49' 1.42(4) . ?
C49 C50 1.38(3) . ?
C49' C50' 1.42(5) . ?
C51 C52 1.41(3) . ?
C51' C52' 1.29(4) . ?

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 Cu1 N6 93.6(3) . 1_654 ?
O1 Cu1 N5 94.8(3) . . ?
N6 Cu1 N5 171.6(3) 1_654 . ?
O1 Cu1 O2 121.3(2) . 3_566 ?
N6 Cu1 O2 88.5(3) 1_654 3_566 ?
N5 Cu1 O2 87.7(3) . 3_566 ?
O1 Cu1 O7 139.4(3) . . ?
N6 Cu1 O7 86.9(3) 1_654 . ?
N5 Cu1 O7 86.3(3) . . ?
O2 Cu1 O7 99.3(2) 3_566 . ?
O1 Cu1 O8 84.3(2) . . ?
N6 Cu1 O8 87.9(3) 1_654 . ?
N5 Cu1 O8 92.2(3) . . ?
O2 Cu1 O8 154.3(2) 3_566 . ?
O7 Cu1 O8 55.1(2) . . ?
C1 O1 Cu1 104.1(6) . . ?
O2 C1 O1 119.1(8) . . ?
O2 C1 C2 122.2(8) . . ?
O1 C1 C2 118.7(8) . . ?
C32 N1 C34 116.3(8) . . ?
C32 N1 Cu2 125.1(6) . . ?
C34 N1 Cu2 118.6(6) . . ?
C17 N2 C21 113.9(10) . . ?
C17 N2 Cu2 124.7(7) . 1_456 ?
C21 N2 Cu2 121.1(7) . 1_456 ?
N2 Cu2 N1 170.1(3) 1_654 . ?
N2 Cu2 O13 87.2(3) 1_654 . ?
N1 Cu2 O13 83.3(3) . . ?
N2 Cu2 O4 87.5(3) 1_654 2_646 ?
N1 Cu2 O4 97.9(3) . 2_646 ?
O13 Cu2 O4 138.3(3) . 2_646 ?
N2 Cu2 O6 96.1(3) 1_654 . ?
N1 Cu2 O6 93.2(3) . . ?
O13 Cu2 O6 143.0(3) . . ?
O4 Cu2 O6 78.7(2) 2_646 . ?
N2 Cu2 O5 92.1(3) 1_654 . ?
N1 Cu2 O5 90.2(3) . . ?
O13 Cu2 O5 87.8(3) . . ?
O4 Cu2 O5 133.7(3) 2_646 . ?
O6 Cu2 O5 55.3(2) . . ?
C1 O2 Cu1 162.6(6) . 3_566 ?
C3 C2 C8 118.6(8) . . ?
C3 C2 C1 120.8(8) . . ?
C8 C2 C1 120.5(8) . . ?
C2 C3 C4 121.4(9) . . ?
C29 N3 C26 127.9(10) . . ?
C22 N4 C23 123.7(8) . . ?
C6 O4 Cu2 93.8(5) . 2_656 ?
C5 C4 C3 119.9(9) . . ?
C9 O5 Cu2 90.2(6) . . ?
C4 C5 C7 118.1(8) . . ?
C4 C5 C6 121.2(8) . . ?
C7 C5 C6 120.7(8) . . ?
C50 N5 C51' 73.0(17) . . ?
C50 N5 C51 111.9(17) . . ?
C51' N5 C51 56.7(15) . . ?
C50 N5 C50' 60.1(18) . . ?
C51' N5 C50' 115(2) . . ?
C51 N5 C50' 101.7(19) . . ?
C50 N5 Cu1 124.4(14) . . ?
C51' N5 Cu1 124.2(15) . . ?
C51 N5 Cu1 121.3(10) . . ?
C50' N5 Cu1 118.9(17) . . ?
C35 N6 C39 115.7(9) . . ?
C35 N6 Cu1 123.1(8) . 1_456 ?
C39 N6 Cu1 121.2(7) . 1_456 ?
C9 O6 Cu2 92.4(6) . . ?
O3 C6 O4 121.6(8) . . ?
O3 C6 C5 120.5(8) . . ?
O4 C6 C5 117.8(8) . . ?
C14 O7 Cu1 92.3(5) . . ?
C8 C7 C5 121.2(8) . . ?
C40 N7 C41 126.7(10) . . ?
C47 N8 C44 125.9(13) . . ?
C14 O8 Cu1 90.9(5) . . ?
C7 C8 C2 120.7(8) . . ?
O6 C9 O5 122.2(9) . . ?
O6 C9 C10 119.6(9) . . ?
O5 C9 C10 118.2(9) . . ?
C53 N9 C55 115(3) . . ?
C53 N9 C54 121(3) . . ?
C55 N9 C54 113(3) . . ?
C11 C10 C16 118.3(8) . . ?
C11 C10 C9 120.0(9) . . ?
C16 C10 C9 121.7(9) . . ?
C12 C11 C10 119.9(10) . . ?
C11 C12 C13 121.9(10) . . ?
C53 O13 Cu2 122.6(12) . . ?
C15 C13 C12 117.2(8) . . ?
C15 C13 C14 122.1(8) . . ?
C12 C13 C14 120.7(9) . . ?
O7 C14 O8 121.6(8) . . ?
O7 C14 C13 119.7(8) . . ?
O8 C14 C13 118.7(8) . . ?
C16 C15 C13 122.2(9) . . ?
C15 C16 C10 120.4(10) . . ?
N2 C17 C18 122.9(13) . . ?
C19 C18 C17 119.4(14) . . ?
C20 C19 C18 117.5(11) . . ?
C20 C19 C22 126.3(9) . . ?
C18 C19 C22 116.1(10) . . ?
C19 C20 C21 119.2(12) . . ?
N2 C21 C20 125.1(12) . . ?
O9 C22 N4 123.0(9) . . ?
O9 C22 C19 120.1(9) . . ?
N4 C22 C19 116.9(8) . . ?
C28 C23 N4 120.3(10) . . ?
C28 C23 C24 119.1(10) . . ?
N4 C23 C24 120.6(10) . . ?
C25 C24 C23 116.5(11) . . ?
C24 C25 C26 123.4(11) . . ?
C25 C26 N3 119.4(10) . . ?
C25 C26 C27 120.5(10) . . ?
N3 C26 C27 120.2(11) . . ?
C28 C27 C26 115.7(13) . . ?
C27 C28 C23 124.9(12) . . ?
O10 C29 N3 123.7(11) . . ?
O10 C29 C30 118.4(12) . . ?
N3 C29 C30 117.5(10) . . ?
C31 C30 C33 117.0(9) . . ?
C31 C30 C29 123.5(10) . . ?
C33 C30 C29 118.4(10) . . ?
C32 C31 C30 118.8(9) . . ?
N1 C32 C31 125.6(9) . . ?
C34 C33 C30 120.4(10) . . ?
C33 C34 N1 121.8(10) . . ?
N6 C35 C36 123.6(11) . . ?
C37 C36 C35 119.6(10) . . ?
C36 C37 C38 117.6(9) . . ?
C36 C37 C40 123.7(10) . . ?
C38 C37 C40 118.5(9) . . ?
C39 C38 C37 120.2(11) . . ?
C38 C39 N6 122.7(10) . . ?
O12 C40 N7 122.8(10) . . ?
O12 C40 C37 118.0(10) . . ?
N7 C40 C37 119.2(10) . . ?
C42 C41 C46' 81(2) . . ?
C42 C41 N7 110.9(18) . . ?
C46' C41 N7 117.1(17) . . ?
C42 C41 C46 125(2) . . ?
C46' C41 C46 82.4(16) . . ?
N7 C41 C46 123.2(13) . . ?
C42 C41 C42' 64(2) . . ?
C46' C41 C42' 129(3) . . ?
N7 C41 C42' 110(2) . . ?
C46 C41 C42' 89(2) . . ?
C41 C42 C43 112(3) . . ?
C44 C43 C42 113(3) . . ?
C46' C43' C44 116(4) . . ?
C43 C44 N8 114.3(19) . . ?
C43 C44 C45 121(2) . . ?
N8 C44 C45 123.6(16) . . ?
C43 C44 C43' 58(2) . . ?
N8 C44 C43' 114(2) . . ?
C45 C44 C43' 87(2) . . ?
C46 C45 C44 122(2) . . ?
C45 C46 C41 119(2) . . ?
C41 C46' C43' 119(3) . . ?
O11 C47 N8 123.2(14) . . ?
O11 C47 C48 119.4(14) . . ?
N8 C47 C48 116.7(13) . . ?
C52' C48 C49 70.5(18) . . ?
C52' C48 C52 63.6(16) . . ?
C49 C48 C52 115.5(17) . . ?
C52' C48 C49' 109(2) . . ?
C49 C48 C49' 53.0(16) . . ?
C52 C48 C49' 103.9(19) . . ?
C52' C48 C47 124.9(18) . . ?
C49 C48 C47 116.3(15) . . ?
C52 C48 C47 126.6(14) . . ?
C49' C48 C47 117.0(18) . . ?
C48 C49 C50 119(2) . . ?
C50' C49' C48 120(3) . . ?
N5 C50 C49 128(3) . . ?
C49' C50' N5 117(3) . . ?
N5 C51 C52 123.3(18) . . ?
C52' C51' N5 123(3) . . ?
C48 C52 C51 118.7(19) . . ?
C51' C52' C48 127(3) . . ?
O13 C53 N9 129(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.56
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.155



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.083 0.123 0.269 296 84 ' '
2 -0.083 0.377 0.769 296 84 ' '
3 0.083 0.623 0.231 296 84 ' '
4 0.083 0.877 0.731 296 85 ' '
_platon_squeeze_details          
;
;
