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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2071212'
loop_
_audit_author_name
_audit_author_address
'Tzuoo-Tsair Luo'
;National Taipei University of Technology
Taiwan
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H30 Co2 N14 O14'
_chemical_formula_weight         1144.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1573(10)
_cell_length_b                   12.9967(12)
_cell_length_c                   17.9410(17)
_cell_angle_alpha                106.658(3)
_cell_angle_beta                 94.168(3)
_cell_angle_gamma                92.148(3)
_cell_volume                     2258.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7424
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.09

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             1164
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.825
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9613
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56660
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.189
_diffrn_reflns_theta_max         27.152
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9894
_reflns_number_gt                6476
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+0.5403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9894
_refine_ls_number_parameters     703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.32750(4) -0.89228(3) 0.51568(2) 0.01104(11) Uani 1 1 d . . . . .
Co2 Co 0.18565(4) 0.10508(3) 0.01126(3) 0.01184(12) Uani 1 1 d . . . . .
C1 C 0.7416(3) -0.7910(2) 0.55786(18) 0.0116(7) Uani 1 1 d . . . . .
C2 C 0.8667(3) -0.8307(2) 0.55289(17) 0.0115(7) Uani 1 1 d . . . . .
H2 H 0.877482 -0.901357 0.553034 0.014 Uiso 1 1 calc R U . . .
C3 C 0.9762(3) -0.7660(2) 0.54769(18) 0.0120(7) Uani 1 1 d . . . . .
C4 C 0.9607(3) -0.6602(2) 0.54972(18) 0.0141(7) Uani 1 1 d . . . . .
H4 H 1.033077 -0.615204 0.547866 0.017 Uiso 1 1 calc R U . . .
C5 C 0.8350(3) -0.6226(2) 0.55457(18) 0.0135(7) Uani 1 1 d . . . . .
C6 C 0.7255(3) -0.6855(2) 0.55833(18) 0.0127(7) Uani 1 1 d . . . . .
H6 H 0.642285 -0.657847 0.561122 0.015 Uiso 1 1 calc R U . . .
C7 C 0.6212(3) -0.8634(2) 0.55747(17) 0.0108(7) Uani 1 1 d . . . . .
C8 C 1.1087(3) -0.8110(3) 0.53578(18) 0.0120(7) Uani 1 1 d . . . . .
C9 C -0.2099(3) 0.2116(2) 0.04919(18) 0.0114(7) Uani 1 1 d . . . . .
C10 C -0.3393(3) 0.1730(2) 0.04881(17) 0.0129(7) Uani 1 1 d . . . . .
H10 H -0.355869 0.103568 0.051849 0.015 Uiso 1 1 calc R U . . .
C11 C -0.4448(3) 0.2372(2) 0.04391(18) 0.0117(7) Uani 1 1 d . . . . .
C12 C -0.4205(3) 0.3419(3) 0.04115(18) 0.0145(7) Uani 1 1 d . . . . .
H12 H -0.489341 0.386796 0.040109 0.017 Uiso 1 1 calc R U . . .
C13 C -0.2910(3) 0.3771(2) 0.04000(18) 0.0125(7) Uani 1 1 d . . . . .
C14 C -0.1852(3) 0.3147(2) 0.04311(17) 0.0125(7) Uani 1 1 d . . . . .
H14 H -0.099370 0.340847 0.041188 0.015 Uiso 1 1 calc R U . . .
C15 C -0.0967(3) 0.1398(3) 0.05066(18) 0.0121(7) Uani 1 1 d . . . . .
C16 C -0.5844(3) 0.1905(3) 0.03390(18) 0.0125(7) Uani 1 1 d . . . . .
C17 C 0.4463(3) -0.6452(2) 0.31805(18) 0.0122(7) Uani 1 1 d . . . . .
C18 C 0.3936(3) -0.6389(3) 0.24652(19) 0.0164(8) Uani 1 1 d . . . . .
H18 H 0.332014 -0.691633 0.215973 0.020 Uiso 1 1 calc R U . . .
C19 C 0.4336(3) -0.5530(3) 0.2209(2) 0.0191(8) Uani 1 1 d . . . . .
H19 H 0.400024 -0.548149 0.172537 0.023 Uiso 1 1 calc R U . . .
C20 C 0.5235(3) -0.4745(3) 0.2674(2) 0.0181(8) Uani 1 1 d . . . . .
C21 C 0.5760(3) -0.4801(3) 0.33919(19) 0.0176(8) Uani 1 1 d . . . . .
H21 H 0.635899 -0.426268 0.370281 0.021 Uiso 1 1 calc R U . . .
C22 C 0.5376(3) -0.5676(3) 0.36403(19) 0.0169(8) Uani 1 1 d . . . . .
H22 H 0.573447 -0.573828 0.411634 0.020 Uiso 1 1 calc R U . . .
C23 C 0.3999(3) -0.7388(2) 0.41845(18) 0.0126(7) Uani 1 1 d . . . . .
H23 H 0.427560 -0.682806 0.462974 0.015 Uiso 1 1 calc R U . . .
C24 C 0.3253(3) -0.8863(3) 0.34145(19) 0.0159(8) Uani 1 1 d . . . . .
H24 H 0.289197 -0.956685 0.323281 0.019 Uiso 1 1 calc R U . . .
C25 C 0.4962(3) -0.3191(3) 0.22120(19) 0.0149(7) Uani 1 1 d . . . . .
C26 C 0.3726(3) -0.2983(3) 0.24653(18) 0.0162(8) Uani 1 1 d . . . . .
H26 H 0.335357 -0.338230 0.276065 0.019 Uiso 1 1 calc R U . . .
C27 C 0.3040(3) -0.2177(3) 0.22785(18) 0.0161(7) Uani 1 1 d . . . . .
H27 H 0.220283 -0.203444 0.244539 0.019 Uiso 1 1 calc R U . . .
C28 C 0.3609(3) -0.1584(2) 0.18411(18) 0.0134(7) Uani 1 1 d . . . . .
C29 C 0.4846(3) -0.1798(3) 0.15853(18) 0.0161(7) Uani 1 1 d . . . . .
H29 H 0.522220 -0.139962 0.129055 0.019 Uiso 1 1 calc R U . . .
C30 C 0.5519(3) -0.2605(3) 0.17694(19) 0.0163(8) Uani 1 1 d . . . . .
H30 H 0.635065 -0.275645 0.159556 0.020 Uiso 1 1 calc R U . . .
C31 C 0.3210(3) -0.0159(2) 0.11748(18) 0.0128(7) Uani 1 1 d . . . . .
H31 H 0.401142 -0.015428 0.095583 0.015 Uiso 1 1 calc R U . . .
C32 C 0.1294(3) 0.0158(3) 0.15161(18) 0.0173(8) Uani 1 1 d . . . . .
H32 H 0.047709 0.045905 0.156672 0.021 Uiso 1 1 calc R U . . .
C33 C 0.1654(3) -1.1540(2) 0.69068(18) 0.0129(7) Uani 1 1 d . . . . .
C34 C 0.0297(3) -1.1671(3) 0.67397(19) 0.0193(8) Uani 1 1 d . . . . .
H34 H -0.014307 -1.122607 0.649399 0.023 Uiso 1 1 calc R U . . .
C35 C -0.0393(3) -1.2469(3) 0.6943(2) 0.0209(8) Uani 1 1 d . . . . .
H35 H -0.130414 -1.257235 0.682418 0.025 Uiso 1 1 calc R U . . .
C36 C 0.0258(3) -1.3117(3) 0.73209(19) 0.0168(8) Uani 1 1 d . . . . .
C37 C 0.1606(3) -1.2979(3) 0.74960(19) 0.0182(8) Uani 1 1 d . . . . .
H37 H 0.204093 -1.341406 0.775220 0.022 Uiso 1 1 calc R U . . .
C38 C 0.2315(3) -1.2181(3) 0.72868(19) 0.0172(8) Uani 1 1 d . . . . .
H38 H 0.322668 -1.208118 0.740198 0.021 Uiso 1 1 calc R U . . .
C39 C 0.2030(3) -1.0197(2) 0.61698(18) 0.0133(7) Uani 1 1 d . . . . .
H39 H 0.119156 -1.024792 0.591123 0.016 Uiso 1 1 calc R U . . .
C40 C 0.4013(3) -0.9766(3) 0.65858(18) 0.0176(8) Uani 1 1 d . . . . .
H40 H 0.485626 -0.943020 0.665577 0.021 Uiso 1 1 calc R U . . .
C41 C -0.0114(3) -1.4741(3) 0.7710(2) 0.0184(8) Uani 1 1 d . . . . .
C42 C -0.0698(3) -1.5005(3) 0.83049(19) 0.0180(8) Uani 1 1 d . . . . .
H42 H -0.130199 -1.455907 0.858208 0.022 Uiso 1 1 calc R U . . .
C43 C -0.0385(3) -1.5932(2) 0.84886(19) 0.0148(7) Uani 1 1 d . . . . .
H43 H -0.079227 -1.612365 0.888145 0.018 Uiso 1 1 calc R U . . .
C44 C 0.0540(3) -1.6576(2) 0.80842(18) 0.0143(7) Uani 1 1 d . . . . .
C45 C 0.1114(3) -1.6329(3) 0.74776(19) 0.0169(8) Uani 1 1 d . . . . .
H45 H 0.171704 -1.677612 0.720060 0.020 Uiso 1 1 calc R U . . .
C46 C 0.0778(3) -1.5402(3) 0.72865(19) 0.0188(8) Uani 1 1 d . . . . .
H46 H 0.114932 -1.522707 0.687655 0.023 Uiso 1 1 calc R U . . .
C47 C 0.1099(3) -1.7527(2) 0.90709(19) 0.0135(7) Uani 1 1 d . . . . .
H47 H 0.092917 -1.697703 0.950911 0.016 Uiso 1 1 calc R U . . .
C48 C 0.1633(3) -1.8972(3) 0.83180(19) 0.0175(8) Uani 1 1 d . . . . .
H48 H 0.192244 -1.966442 0.814729 0.021 Uiso 1 1 calc R U . . .
N1 N 0.8184(3) -0.5116(2) 0.55265(16) 0.0189(6) Uani 1 1 d . . . . .
N2 N -0.2654(3) 0.4848(2) 0.03106(16) 0.0176(6) Uani 1 1 d . . . . .
N3 N 0.3505(2) -0.8340(2) 0.41860(15) 0.0121(6) Uani 1 1 d . . . . .
N4 N 0.3559(2) -0.8296(2) 0.29423(15) 0.0167(6) Uani 1 1 d . . . . .
N5 N 0.4047(2) -0.7341(2) 0.34526(15) 0.0127(6) Uani 1 1 d . . . . .
N6 N 0.2210(2) 0.0433(2) 0.10781(15) 0.0134(6) Uani 1 1 d . . . . .
N7 N 0.1650(2) -0.0565(2) 0.18615(16) 0.0169(6) Uani 1 1 d . . . . .
N8 N 0.2892(2) -0.0766(2) 0.16354(14) 0.0114(6) Uani 1 1 d . . . . .
N9 N 0.3037(2) -0.9585(2) 0.60871(15) 0.0120(6) Uani 1 1 d . . . . .
N10 N 0.3672(2) -1.0452(2) 0.69610(16) 0.0199(7) Uani 1 1 d . . . . .
N11 N 0.2382(2) -1.0735(2) 0.66784(15) 0.0131(6) Uani 1 1 d . . . . .
N12 N 0.1534(2) -1.8462(2) 0.90858(15) 0.0138(6) Uani 1 1 d . . . . .
N13 N 0.1289(3) -1.8414(2) 0.78314(15) 0.0169(6) Uani 1 1 d . . . . .
N14 N 0.0935(2) -1.7479(2) 0.83364(15) 0.0138(6) Uani 1 1 d . . . . .
O1 O 0.51141(19) -0.82122(16) 0.55794(12) 0.0139(5) Uani 1 1 d . . . . .
O2 O 0.63744(19) -0.95900(16) 0.55657(12) 0.0142(5) Uani 1 1 d . . . . .
O3 O 1.11361(19) -0.90753(17) 0.49499(12) 0.0136(5) Uani 1 1 d . . . . .
O4 O 1.21238(19) -0.75268(16) 0.56489(12) 0.0148(5) Uani 1 1 d . . . . .
O5 O 0.7069(2) -0.48668(17) 0.53738(14) 0.0237(6) Uani 1 1 d . . . . .
O6 O 0.9172(2) -0.44937(18) 0.56649(14) 0.0272(6) Uani 1 1 d . . . . .
O7 O 0.01673(19) 0.17891(16) 0.04642(12) 0.0135(5) Uani 1 1 d . . . . .
O8 O -0.12309(19) 0.04718(16) 0.05604(12) 0.0131(5) Uani 1 1 d . . . . .
O9 O -0.60592(19) 0.09198(17) -0.00315(12) 0.0152(5) Uani 1 1 d . . . . .
O10 O -0.6772(2) 0.24906(17) 0.05935(12) 0.0172(5) Uani 1 1 d . . . . .
O11 O -0.1589(2) 0.50419(17) 0.00785(13) 0.0208(6) Uani 1 1 d . . . . .
O12 O -0.3514(2) 0.54969(18) 0.04685(15) 0.0283(6) Uani 1 1 d . . . . .
O13 O -0.0565(2) -1.38405(19) 0.75278(14) 0.0273(6) Uani 1 1 d . . . . .
O14 O 0.5761(2) -0.39333(18) 0.23987(14) 0.0245(6) 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
Co1 O1 2.045(2) . ?
Co1 O2 2.056(2) 2_636 ?
Co1 N9 2.110(2) . ?
Co1 N3 2.113(2) . ?
Co1 O3 2.169(2) 1_455 ?
Co1 O4 2.198(2) 1_455 ?
Co1 C8 2.502(3) 1_455 ?
Co2 O7 2.048(2) . ?
Co2 O8 2.050(2) 2 ?
Co2 N12 2.121(3) 1_574 ?
Co2 N6 2.122(2) . ?
Co2 O9 2.159(2) 1_655 ?
Co2 O10 2.212(2) 1_655 ?
Co2 C16 2.502(3) 1_655 ?
C1 C6 1.384(4) . ?
C1 C2 1.388(4) . ?
C1 C7 1.514(4) . ?
C2 C3 1.394(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(4) . ?
C3 C8 1.492(4) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(4) . ?
C5 N1 1.467(4) . ?
C6 H6 0.9300 . ?
C7 O2 1.255(3) . ?
C7 O1 1.260(3) . ?
C8 O4 1.261(3) . ?
C8 O3 1.263(4) . ?
C9 C10 1.388(4) . ?
C9 C14 1.390(4) . ?
C9 C15 1.511(4) . ?
C10 C11 1.396(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(4) . ?
C11 C16 1.500(4) . ?
C12 C13 1.380(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(4) . ?
C13 N2 1.469(4) . ?
C14 H14 0.9300 . ?
C15 O8 1.256(3) . ?
C15 O7 1.258(3) . ?
C16 O10 1.261(3) . ?
C16 O9 1.265(4) . ?
C17 C22 1.378(4) . ?
C17 C18 1.380(4) . ?
C17 N5 1.438(4) . ?
C18 C19 1.381(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(4) . ?
C20 O14 1.392(3) . ?
C21 C22 1.388(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N3 1.319(4) . ?
C23 N5 1.336(4) . ?
C23 H23 0.9300 . ?
C24 N4 1.317(4) . ?
C24 N3 1.356(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(4) . ?
C25 O14 1.381(3) . ?
C25 C30 1.382(4) . ?
C26 C27 1.385(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(4) . ?
C28 N8 1.429(4) . ?
C29 C30 1.378(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 N6 1.328(4) . ?
C31 N8 1.343(4) . ?
C31 H31 0.9300 . ?
C32 N7 1.313(4) . ?
C32 N6 1.361(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(4) . ?
C33 C38 1.383(4) . ?
C33 N11 1.428(4) . ?
C34 C35 1.379(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.376(4) . ?
C36 O13 1.381(4) . ?
C37 C38 1.392(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 N9 1.316(4) . ?
C39 N11 1.337(4) . ?
C39 H39 0.9300 . ?
C40 N10 1.312(4) . ?
C40 N9 1.359(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(4) . ?
C41 C46 1.386(5) . ?
C41 O13 1.387(4) . ?
C42 C43 1.380(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.385(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.381(4) . ?
C44 N14 1.434(4) . ?
C45 C46 1.392(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 N12 1.316(4) . ?
C47 N14 1.335(4) . ?
C47 H47 0.9300 . ?
C48 N13 1.322(4) . ?
C48 N12 1.360(4) . ?
C48 H48 0.9300 . ?
N1 O5 1.224(3) . ?
N1 O6 1.229(3) . ?
N2 O12 1.228(3) . ?
N2 O11 1.230(3) . ?
N4 N5 1.364(3) . ?
N7 N8 1.365(3) . ?
N10 N11 1.367(3) . ?
N13 N14 1.370(3) . ?

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 Co1 O2 104.61(8) . 2_636 ?
O1 Co1 N9 95.05(9) . . ?
O2 Co1 N9 90.70(9) 2_636 . ?
O1 Co1 N3 86.35(9) . . ?
O2 Co1 N3 86.47(9) 2_636 . ?
N9 Co1 N3 177.08(10) . . ?
O1 Co1 O3 158.35(8) . 1_455 ?
O2 Co1 O3 96.94(8) 2_636 1_455 ?
N9 Co1 O3 86.69(8) . 1_455 ?
N3 Co1 O3 92.95(8) . 1_455 ?
O1 Co1 O4 97.79(8) . 1_455 ?
O2 Co1 O4 156.62(8) 2_636 1_455 ?
N9 Co1 O4 93.95(9) . 1_455 ?
N3 Co1 O4 88.38(9) . 1_455 ?
O3 Co1 O4 60.56(8) 1_455 1_455 ?
O1 Co1 C8 128.02(10) . 1_455 ?
O2 Co1 C8 127.10(9) 2_636 1_455 ?
N9 Co1 C8 89.71(9) . 1_455 ?
N3 Co1 C8 91.43(9) . 1_455 ?
O3 Co1 C8 30.32(9) 1_455 1_455 ?
O4 Co1 C8 30.25(9) 1_455 1_455 ?
O7 Co2 O8 105.28(8) . 2 ?
O7 Co2 N12 86.86(9) . 1_574 ?
O8 Co2 N12 86.96(9) 2 1_574 ?
O7 Co2 N6 96.46(9) . . ?
O8 Co2 N6 88.77(9) 2 . ?
N12 Co2 N6 175.16(10) 1_574 . ?
O7 Co2 O9 157.10(8) . 1_655 ?
O8 Co2 O9 97.47(8) 2 1_655 ?
N12 Co2 O9 91.80(9) 1_574 1_655 ?
N6 Co2 O9 86.50(9) . 1_655 ?
O7 Co2 O10 96.50(8) . 1_655 ?
O8 Co2 O10 157.31(8) 2 1_655 ?
N12 Co2 O10 87.96(9) 1_574 1_655 ?
N6 Co2 O10 95.13(9) . 1_655 ?
O9 Co2 O10 60.61(8) 1_655 1_655 ?
O7 Co2 C16 126.74(10) . 1_655 ?
O8 Co2 C16 127.66(9) 2 1_655 ?
N12 Co2 C16 90.19(9) 1_574 1_655 ?
N6 Co2 C16 90.63(9) . 1_655 ?
O9 Co2 C16 30.37(9) 1_655 1_655 ?
O10 Co2 C16 30.24(9) 1_655 1_655 ?
C6 C1 C2 119.6(3) . . ?
C6 C1 C7 119.4(3) . . ?
C2 C1 C7 120.9(3) . . ?
C1 C2 C3 120.9(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 C8 119.4(3) . . ?
C2 C3 C8 121.0(3) . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 122.9(3) . . ?
C6 C5 N1 119.0(3) . . ?
C4 C5 N1 118.1(3) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 H6 120.7 . . ?
O2 C7 O1 125.4(3) . . ?
O2 C7 C1 118.5(3) . . ?
O1 C7 C1 116.0(3) . . ?
O4 C8 O3 121.5(3) . . ?
O4 C8 C3 120.2(3) . . ?
O3 C8 C3 118.3(3) . . ?
O4 C8 Co1 61.39(16) . 1_655 ?
O3 C8 Co1 60.10(15) . 1_655 ?
C3 C8 Co1 178.1(2) . 1_655 ?
C10 C9 C14 119.6(3) . . ?
C10 C9 C15 120.5(3) . . ?
C14 C9 C15 119.8(3) . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 C16 119.6(3) . . ?
C10 C11 C16 120.3(3) . . ?
C13 C12 C11 117.9(3) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C14 C13 C12 123.4(3) . . ?
C14 C13 N2 118.4(3) . . ?
C12 C13 N2 118.2(3) . . ?
C13 C14 C9 118.3(3) . . ?
C13 C14 H14 120.8 . . ?
C9 C14 H14 120.8 . . ?
O8 C15 O7 125.7(3) . . ?
O8 C15 C9 117.9(3) . . ?
O7 C15 C9 116.5(3) . . ?
O10 C16 O9 121.6(3) . . ?
O10 C16 C11 120.7(3) . . ?
O9 C16 C11 117.7(3) . . ?
O10 C16 Co2 62.04(16) . 1_455 ?
O9 C16 Co2 59.61(15) . 1_455 ?
C11 C16 Co2 177.0(2) . 1_455 ?
C22 C17 C18 121.1(3) . . ?
C22 C17 N5 119.4(3) . . ?
C18 C17 N5 119.4(3) . . ?
C17 C18 C19 119.1(3) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 121.4(3) . . ?
C19 C20 O14 121.1(3) . . ?
C21 C20 O14 117.1(3) . . ?
C20 C21 C22 118.6(3) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C17 C22 C21 119.9(3) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N3 C23 N5 110.4(3) . . ?
N3 C23 H23 124.8 . . ?
N5 C23 H23 124.8 . . ?
N4 C24 N3 114.8(3) . . ?
N4 C24 H24 122.6 . . ?
N3 C24 H24 122.6 . . ?
C26 C25 O14 124.6(3) . . ?
C26 C25 C30 120.5(3) . . ?
O14 C25 C30 114.9(3) . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 N8 119.8(3) . . ?
C27 C28 N8 119.7(3) . . ?
C30 C29 C28 119.5(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C25 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
N6 C31 N8 109.9(3) . . ?
N6 C31 H31 125.0 . . ?
N8 C31 H31 125.0 . . ?
N7 C32 N6 115.0(3) . . ?
N7 C32 H32 122.5 . . ?
N6 C32 H32 122.5 . . ?
C34 C33 C38 120.9(3) . . ?
C34 C33 N11 119.4(3) . . ?
C38 C33 N11 119.7(3) . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 O13 125.3(3) . . ?
C37 C36 C35 120.4(3) . . ?
O13 C36 C35 114.2(3) . . ?
C36 C37 C38 119.5(3) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C33 C38 C37 119.6(3) . . ?
C33 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
N9 C39 N11 110.3(3) . . ?
N9 C39 H39 124.8 . . ?
N11 C39 H39 124.8 . . ?
N10 C40 N9 114.7(3) . . ?
N10 C40 H40 122.6 . . ?
N9 C40 H40 122.6 . . ?
C42 C41 C46 120.8(3) . . ?
C42 C41 O13 115.7(3) . . ?
C46 C41 O13 123.3(3) . . ?
C41 C42 C43 119.8(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 119.6(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 N14 120.6(3) . . ?
C43 C44 N14 118.2(3) . . ?
C44 C45 C46 119.1(3) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C41 C46 C45 119.6(3) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
N12 C47 N14 110.3(3) . . ?
N12 C47 H47 124.9 . . ?
N14 C47 H47 124.9 . . ?
N13 C48 N12 115.3(3) . . ?
N13 C48 H48 122.4 . . ?
N12 C48 H48 122.4 . . ?
O5 N1 O6 123.9(3) . . ?
O5 N1 C5 118.0(3) . . ?
O6 N1 C5 118.1(3) . . ?
O12 N2 O11 124.0(3) . . ?
O12 N2 C13 118.3(3) . . ?
O11 N2 C13 117.7(3) . . ?
C23 N3 C24 102.9(3) . . ?
C23 N3 Co1 128.0(2) . . ?
C24 N3 Co1 129.0(2) . . ?
C24 N4 N5 102.3(3) . . ?
C23 N5 N4 109.6(2) . . ?
C23 N5 C17 129.2(3) . . ?
N4 N5 C17 121.2(3) . . ?
C31 N6 C32 102.8(3) . . ?
C31 N6 Co2 124.9(2) . . ?
C32 N6 Co2 127.2(2) . . ?
C32 N7 N8 102.5(2) . . ?
C31 N8 N7 109.7(2) . . ?
C31 N8 C28 129.4(3) . . ?
N7 N8 C28 120.7(2) . . ?
C39 N9 C40 103.1(3) . . ?
C39 N9 Co1 127.3(2) . . ?
C40 N9 Co1 126.7(2) . . ?
C40 N10 N11 102.4(2) . . ?
C39 N11 N10 109.4(2) . . ?
C39 N11 C33 130.1(3) . . ?
N10 N11 C33 120.4(2) . . ?
C47 N12 C48 102.9(3) . . ?
C47 N12 Co2 124.4(2) . 1_536 ?
C48 N12 Co2 132.7(2) . 1_536 ?
C48 N13 N14 101.4(3) . . ?
C47 N14 N13 110.2(2) . . ?
C47 N14 C44 126.9(3) . . ?
N13 N14 C44 122.7(3) . . ?
C7 O1 Co1 129.3(2) . . ?
C7 O2 Co1 142.8(2) . 2_636 ?
C8 O3 Co1 89.58(17) . 1_655 ?
C8 O4 Co1 88.36(18) . 1_655 ?
C15 O7 Co2 130.7(2) . . ?
C15 O8 Co2 141.2(2) . 2 ?
C16 O9 Co2 90.03(17) . 1_455 ?
C16 O10 Co2 87.72(18) . 1_455 ?
C36 O13 C41 122.8(2) . . ?
C25 O14 C20 120.8(2) . . ?

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
C6 C1 C2 C3 -0.5(5) . . . . ?
C7 C1 C2 C3 175.4(3) . . . . ?
C1 C2 C3 C4 1.8(5) . . . . ?
C1 C2 C3 C8 -174.9(3) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C8 C3 C4 C5 174.9(3) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C3 C4 C5 N1 -176.9(3) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
N1 C5 C6 C1 178.2(3) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
C7 C1 C6 C5 -176.7(3) . . . . ?
C6 C1 C7 O2 179.6(3) . . . . ?
C2 C1 C7 O2 3.6(4) . . . . ?
C6 C1 C7 O1 -0.3(4) . . . . ?
C2 C1 C7 O1 -176.3(3) . . . . ?
C4 C3 C8 O4 35.6(4) . . . . ?
C2 C3 C8 O4 -147.6(3) . . . . ?
C4 C3 C8 O3 -143.2(3) . . . . ?
C2 C3 C8 O3 33.6(4) . . . . ?
C14 C9 C10 C11 -1.3(5) . . . . ?
C15 C9 C10 C11 -177.1(3) . . . . ?
C9 C10 C11 C12 -1.5(5) . . . . ?
C9 C10 C11 C16 172.7(3) . . . . ?
C10 C11 C12 C13 2.7(5) . . . . ?
C16 C11 C12 C13 -171.4(3) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C11 C12 C13 N2 175.4(3) . . . . ?
C12 C13 C14 C9 -1.2(5) . . . . ?
N2 C13 C14 C9 -178.1(3) . . . . ?
C10 C9 C14 C13 2.6(5) . . . . ?
C15 C9 C14 C13 178.4(3) . . . . ?
C10 C9 C15 O8 -4.0(4) . . . . ?
C14 C9 C15 O8 -179.8(3) . . . . ?
C10 C9 C15 O7 176.1(3) . . . . ?
C14 C9 C15 O7 0.2(4) . . . . ?
C12 C11 C16 O10 -34.2(4) . . . . ?
C10 C11 C16 O10 151.6(3) . . . . ?
C12 C11 C16 O9 143.3(3) . . . . ?
C10 C11 C16 O9 -30.8(4) . . . . ?
C22 C17 C18 C19 0.1(5) . . . . ?
N5 C17 C18 C19 179.7(3) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C18 C19 C20 O14 173.2(3) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
O14 C20 C21 C22 -172.2(3) . . . . ?
C18 C17 C22 C21 1.2(5) . . . . ?
N5 C17 C22 C21 -178.4(3) . . . . ?
C20 C21 C22 C17 -1.6(5) . . . . ?
O14 C25 C26 C27 176.3(3) . . . . ?
C30 C25 C26 C27 -0.3(5) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C26 C27 C28 N8 178.8(3) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
N8 C28 C29 C30 -178.4(3) . . . . ?
C28 C29 C30 C25 -0.4(5) . . . . ?
C26 C25 C30 C29 0.7(5) . . . . ?
O14 C25 C30 C29 -176.2(3) . . . . ?
C38 C33 C34 C35 -1.4(5) . . . . ?
N11 C33 C34 C35 178.2(3) . . . . ?
C33 C34 C35 C36 1.2(5) . . . . ?
C34 C35 C36 C37 -0.4(5) . . . . ?
C34 C35 C36 O13 176.5(3) . . . . ?
O13 C36 C37 C38 -176.7(3) . . . . ?
C35 C36 C37 C38 -0.3(5) . . . . ?
C34 C33 C38 C37 0.8(5) . . . . ?
N11 C33 C38 C37 -178.8(3) . . . . ?
C36 C37 C38 C33 0.1(5) . . . . ?
C46 C41 C42 C43 0.7(5) . . . . ?
O13 C41 C42 C43 175.2(3) . . . . ?
C41 C42 C43 C44 1.6(5) . . . . ?
C42 C43 C44 C45 -2.7(5) . . . . ?
C42 C43 C44 N14 174.3(3) . . . . ?
C43 C44 C45 C46 1.7(5) . . . . ?
N14 C44 C45 C46 -175.3(3) . . . . ?
C42 C41 C46 C45 -1.7(5) . . . . ?
O13 C41 C46 C45 -175.8(3) . . . . ?
C44 C45 C46 C41 0.6(5) . . . . ?
C6 C5 N1 O5 -15.7(4) . . . . ?
C4 C5 N1 O5 162.1(3) . . . . ?
C6 C5 N1 O6 164.3(3) . . . . ?
C4 C5 N1 O6 -17.9(4) . . . . ?
C14 C13 N2 O12 -162.8(3) . . . . ?
C12 C13 N2 O12 20.2(4) . . . . ?
C14 C13 N2 O11 17.5(4) . . . . ?
C12 C13 N2 O11 -159.5(3) . . . . ?
N5 C23 N3 C24 -0.2(3) . . . . ?
N5 C23 N3 Co1 176.61(18) . . . . ?
N4 C24 N3 C23 0.0(3) . . . . ?
N4 C24 N3 Co1 -176.79(19) . . . . ?
N3 C24 N4 N5 0.2(3) . . . . ?
N3 C23 N5 N4 0.4(3) . . . . ?
N3 C23 N5 C17 177.4(3) . . . . ?
C24 N4 N5 C23 -0.3(3) . . . . ?
C24 N4 N5 C17 -177.6(3) . . . . ?
C22 C17 N5 C23 27.6(5) . . . . ?
C18 C17 N5 C23 -152.1(3) . . . . ?
C22 C17 N5 N4 -155.7(3) . . . . ?
C18 C17 N5 N4 24.6(4) . . . . ?
N8 C31 N6 C32 1.0(3) . . . . ?
N8 C31 N6 Co2 -155.3(2) . . . . ?
N7 C32 N6 C31 -0.9(4) . . . . ?
N7 C32 N6 Co2 154.6(2) . . . . ?
N6 C32 N7 N8 0.5(4) . . . . ?
N6 C31 N8 N7 -0.8(3) . . . . ?
N6 C31 N8 C28 174.1(3) . . . . ?
C32 N7 N8 C31 0.2(3) . . . . ?
C32 N7 N8 C28 -175.2(3) . . . . ?
C29 C28 N8 C31 3.6(5) . . . . ?
C27 C28 N8 C31 -174.6(3) . . . . ?
C29 C28 N8 N7 177.9(3) . . . . ?
C27 C28 N8 N7 -0.3(4) . . . . ?
N11 C39 N9 C40 -1.2(3) . . . . ?
N11 C39 N9 Co1 160.5(2) . . . . ?
N10 C40 N9 C39 0.5(4) . . . . ?
N10 C40 N9 Co1 -161.2(2) . . . . ?
N9 C40 N10 N11 0.3(4) . . . . ?
N9 C39 N11 N10 1.4(4) . . . . ?
N9 C39 N11 C33 -175.0(3) . . . . ?
C40 N10 N11 C39 -1.0(3) . . . . ?
C40 N10 N11 C33 175.9(3) . . . . ?
C34 C33 N11 C39 -16.2(5) . . . . ?
C38 C33 N11 C39 163.4(3) . . . . ?
C34 C33 N11 N10 167.7(3) . . . . ?
C38 C33 N11 N10 -12.7(4) . . . . ?
N14 C47 N12 C48 0.5(3) . . . . ?
N14 C47 N12 Co2 -176.92(18) . . . 1_536 ?
N13 C48 N12 C47 0.0(3) . . . . ?
N13 C48 N12 Co2 177.1(2) . . . 1_536 ?
N12 C48 N13 N14 -0.5(3) . . . . ?
N12 C47 N14 N13 -0.8(3) . . . . ?
N12 C47 N14 C44 -176.7(3) . . . . ?
C48 N13 N14 C47 0.7(3) . . . . ?
C48 N13 N14 C44 176.8(3) . . . . ?
C45 C44 N14 C47 140.4(3) . . . . ?
C43 C44 N14 C47 -36.6(4) . . . . ?
C45 C44 N14 N13 -35.1(4) . . . . ?
C43 C44 N14 N13 147.9(3) . . . . ?
O2 C7 O1 Co1 -26.9(4) . . . . ?
C1 C7 O1 Co1 152.9(2) . . . . ?
O1 C7 O2 Co1 101.6(4) . . . 2_636 ?
C1 C7 O2 Co1 -78.3(4) . . . 2_636 ?
O4 C8 O3 Co1 2.4(3) . . . 1_655 ?
C3 C8 O3 Co1 -178.9(2) . . . 1_655 ?
O3 C8 O4 Co1 -2.3(3) . . . 1_655 ?
C3 C8 O4 Co1 178.9(2) . . . 1_655 ?
O8 C15 O7 Co2 22.6(5) . . . . ?
C9 C15 O7 Co2 -157.5(2) . . . . ?
O7 C15 O8 Co2 -96.4(4) . . . 2 ?
C9 C15 O8 Co2 83.7(4) . . . 2 ?
O10 C16 O9 Co2 -1.2(3) . . . 1_455 ?
C11 C16 O9 Co2 -178.7(2) . . . 1_455 ?
O9 C16 O10 Co2 1.1(3) . . . 1_455 ?
C11 C16 O10 Co2 178.6(3) . . . 1_455 ?
C37 C36 O13 C41 -21.6(5) . . . . ?
C35 C36 O13 C41 161.8(3) . . . . ?
C42 C41 O13 C36 142.5(3) . . . . ?
C46 C41 O13 C36 -43.2(5) . . . . ?
C26 C25 O14 C20 18.6(5) . . . . ?
C30 C25 O14 C20 -164.5(3) . . . . ?
C19 C20 O14 C25 64.5(4) . . . . ?
C21 C20 O14 C25 -122.6(3) . . . . ?

_refine_diff_density_max         0.430
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2071216'
loop_
_audit_author_name
_audit_author_address
'Tzuoo-Tsair Luo'
;National Taipei University of Technology
Taiwan
;
_audit_update_record             
;
2021-06-12 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H24 Cd N6 O9 S'
_chemical_formula_weight         757.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   6.0668(4)
_cell_length_b                   25.6268(15)
_cell_length_c                   19.2630(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.306(2)
_cell_angle_gamma                90
_cell_volume                     2989.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.99

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.867
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9337
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74339
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.910
_diffrn_reflns_theta_max         27.157
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6628
_reflns_number_gt                5797
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+13.9731P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6628
_refine_ls_number_parameters     436
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_restrained_S_all      1.201
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.86539(5) 0.11899(2) 0.81796(2) 0.01005(8) Uani 1 1 d . . . . .
S1 S 0.44364(16) 0.44029(4) 0.72270(5) 0.01167(19) Uani 1 1 d . . . . .
C1 C 0.6678(7) 0.27299(15) 0.7556(2) 0.0138(8) Uani 1 1 d . . . . .
C2 C 0.8186(7) 0.31360(16) 0.7668(2) 0.0163(8) Uani 1 1 d . . . . .
H2 H 0.968689 0.305971 0.779646 0.020 Uiso 1 1 calc R U . . .
C3 C 0.7504(7) 0.36537(16) 0.7593(2) 0.0153(8) Uani 1 1 d . . . . .
H3 H 0.851532 0.393259 0.767879 0.018 Uiso 1 1 calc R U . . .
C4 C 0.5323(7) 0.37506(15) 0.7390(2) 0.0140(8) Uani 1 1 d . . . . .
C5 C 0.3788(7) 0.33509(16) 0.7265(2) 0.0159(8) Uani 1 1 d . . . . .
H5 H 0.230230 0.342725 0.711720 0.019 Uiso 1 1 calc R U . . .
C6 C 0.4488(7) 0.28384(15) 0.7363(2) 0.0167(9) Uani 1 1 d . . . . .
H6 H 0.346001 0.256059 0.729792 0.020 Uiso 1 1 calc R U . . .
C7 C 0.7442(7) 0.21731(15) 0.7672(2) 0.0157(8) Uani 1 1 d . . . . .
C8 C 0.5046(7) 0.44683(15) 0.6343(2) 0.0123(8) Uani 1 1 d . . . . .
C9 C 0.3515(6) 0.42681(15) 0.5841(2) 0.0130(8) Uani 1 1 d . . . . .
H9 H 0.209816 0.415609 0.596490 0.016 Uiso 1 1 calc R U . . .
C10 C 0.4107(7) 0.42368(15) 0.5162(2) 0.0140(8) Uani 1 1 d . . . . .
H10 H 0.309413 0.410342 0.481168 0.017 Uiso 1 1 calc R U . . .
C11 C 0.6202(7) 0.44019(14) 0.4991(2) 0.0116(8) Uani 1 1 d . . . . .
C12 C 0.7665(7) 0.46192(15) 0.5496(2) 0.0127(8) Uani 1 1 d . . . . .
H12 H 0.906450 0.474304 0.537122 0.015 Uiso 1 1 calc R U . . .
C13 C 0.7079(7) 0.46546(15) 0.6178(2) 0.0134(8) Uani 1 1 d . . . . .
H13 H 0.805981 0.480432 0.652486 0.016 Uiso 1 1 calc R U . . .
C14 C 0.6952(7) 0.43083(15) 0.4268(2) 0.0135(8) Uani 1 1 d . . . . .
C15 C 1.4534(7) 0.24937(15) 0.9866(2) 0.0137(8) Uani 1 1 d . . . . .
C16 C 1.5918(7) 0.26391(17) 0.9357(2) 0.0179(9) Uani 1 1 d . . . . .
H16 H 1.569125 0.250416 0.889945 0.021 Uiso 1 1 calc R U . . .
C17 C 1.7645(7) 0.29831(17) 0.9514(2) 0.0191(9) Uani 1 1 d . . . . .
H17 H 1.861731 0.308243 0.916816 0.023 Uiso 1 1 calc R U . . .
C18 C 1.7927(7) 0.31790(15) 1.0185(2) 0.0132(8) Uani 1 1 d . . . . .
C19 C 1.6587(8) 0.30218(16) 1.0697(2) 0.0194(9) Uani 1 1 d . . . . .
H19 H 1.683686 0.314883 1.115848 0.023 Uiso 1 1 calc R U . . .
C20 C 1.4867(7) 0.26769(16) 1.0539(2) 0.0182(9) Uani 1 1 d . . . . .
H20 H 1.392808 0.256788 1.088882 0.022 Uiso 1 1 calc R U . . .
C21 C 1.2078(7) 0.19486(15) 0.9069(2) 0.0154(8) Uani 1 1 d . . . . .
H21 H 1.283975 0.199054 0.865567 0.019 Uiso 1 1 calc R U . . .
C22 C 0.9818(7) 0.17313(16) 0.9801(2) 0.0172(9) Uani 1 1 d . . . . .
H22 H 0.857624 0.157476 0.999653 0.021 Uiso 1 1 calc R U . . .
C23 C 2.0079(7) 0.39323(15) 0.9930(2) 0.0136(8) Uani 1 1 d . . . . .
C24 C 1.8472(7) 0.41659(16) 0.9498(2) 0.0164(8) Uani 1 1 d . . . . .
H24 H 1.700489 0.403483 0.947848 0.020 Uiso 1 1 calc R U . . .
C25 C 1.8991(7) 0.45915(16) 0.9092(2) 0.0154(8) Uani 1 1 d . . . . .
H25 H 1.789251 0.475411 0.879494 0.018 Uiso 1 1 calc R U . . .
C26 C 2.1146(7) 0.47744(15) 0.9130(2) 0.0127(8) Uani 1 1 d . . . . .
C27 C 2.2754(7) 0.45468(16) 0.9570(2) 0.0163(8) Uani 1 1 d . . . . .
H27 H 2.421854 0.467950 0.959524 0.020 Uiso 1 1 calc R U . . .
C28 C 2.2212(7) 0.41240(16) 0.9975(2) 0.0166(9) Uani 1 1 d . . . . .
H28 H 2.330053 0.396645 1.028100 0.020 Uiso 1 1 calc R U . . .
C29 C 2.0802(6) 0.53641(15) 0.8095(2) 0.0121(8) Uani 1 1 d . . . . .
H29 H 1.946597 0.523063 0.788350 0.014 Uiso 1 1 calc R U . . .
C30 C 2.3727(7) 0.57948(16) 0.8325(2) 0.0157(8) Uani 1 1 d . . . . .
H30 H 2.487926 0.604175 0.828157 0.019 Uiso 1 1 calc R U . . .
N1 N 1.0237(6) 0.16760(13) 0.91221(17) 0.0149(7) Uani 1 1 d . . . . .
N2 N 1.2699(6) 0.21560(13) 0.96892(17) 0.0131(7) Uani 1 1 d . . . . .
N3 N 1.1247(6) 0.20163(14) 1.01697(18) 0.0171(7) Uani 1 1 d . . . . .
N4 N 2.2011(5) 0.57453(12) 0.78398(17) 0.0123(7) Uani 1 1 d . . . . .
N5 N 2.1765(5) 0.51996(12) 0.86959(17) 0.0112(7) Uani 1 1 d . . . . .
N6 N 2.3665(6) 0.54753(13) 0.88543(17) 0.0148(7) Uani 1 1 d . . . . .
O1 O 0.9460(5) 0.20688(12) 0.76329(15) 0.0201(6) Uani 1 1 d . . . . .
O2 O 0.6019(5) 0.18439(11) 0.78294(16) 0.0219(7) Uani 1 1 d . . . . .
O3 O 0.8796(5) 0.44711(11) 0.41091(15) 0.0166(6) Uani 1 1 d . . . . .
O4 O 0.5755(5) 0.40148(11) 0.38710(14) 0.0163(6) Uani 1 1 d . . . . .
O5 O 0.2067(5) 0.44192(11) 0.72839(15) 0.0157(6) Uani 1 1 d . . . . .
O6 O 0.5838(5) 0.47476(11) 0.76446(14) 0.0159(6) Uani 1 1 d . . . . .
O7 O 1.9652(5) 0.35197(11) 1.03704(15) 0.0183(6) Uani 1 1 d . . . . .
O8 O 1.2261(5) 0.09900(12) 0.79359(15) 0.0181(6) Uani 1 1 d D . . . .
O9 O 1.2153(6) 0.16279(15) 0.66898(18) 0.0310(8) Uani 1 1 d D . . . .
H8A H 1.258(7) 0.1177(17) 0.7611(16) 0.047 Uiso 1 1 d D U . . .
H8B H 1.331(5) 0.102(2) 0.8220(17) 0.047 Uiso 1 1 d D U . . .
H9A H 1.139(6) 0.1811(18) 0.693(2) 0.047 Uiso 1 1 d D U . . .
H9B H 1.134(6) 0.156(2) 0.6348(16) 0.047 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N4 2.286(3) 2_846 ?
Cd1 O8 2.322(3) . ?
Cd1 O4 2.326(3) 4_566 ?
Cd1 N1 2.360(3) . ?
Cd1 O2 2.386(3) . ?
Cd1 O3 2.462(3) 4_566 ?
Cd1 O1 2.546(3) . ?
Cd1 C14 2.710(4) 4_566 ?
S1 O6 1.439(3) . ?
S1 O5 1.449(3) . ?
S1 C8 1.770(4) . ?
S1 C4 1.778(4) . ?
C1 C6 1.387(6) . ?
C1 C2 1.394(6) . ?
C1 C7 1.513(5) . ?
C2 C3 1.395(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(6) . ?
C5 C6 1.390(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O2 1.257(5) . ?
C7 O1 1.260(5) . ?
C8 C13 1.377(6) . ?
C8 C9 1.400(5) . ?
C9 C10 1.378(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(5) . ?
C11 C14 1.509(5) . ?
C12 C13 1.384(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O3 1.249(5) . ?
C14 O4 1.271(5) . ?
C15 C16 1.378(6) . ?
C15 C20 1.381(6) . ?
C15 N2 1.436(5) . ?
C16 C17 1.389(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(6) . ?
C18 O7 1.393(5) . ?
C19 C20 1.388(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N1 1.326(5) . ?
C21 N2 1.341(5) . ?
C21 H21 0.9500 . ?
C22 N3 1.311(5) . ?
C22 N1 1.354(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(6) . ?
C23 C28 1.382(6) . ?
C23 O7 1.389(5) . ?
C24 C25 1.389(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(6) . ?
C26 N5 1.437(5) . ?
C27 C28 1.385(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N4 1.333(5) . ?
C29 N5 1.334(5) . ?
C29 H29 0.9500 . ?
C30 N6 1.310(5) . ?
C30 N4 1.364(5) . ?
C30 H30 0.9500 . ?
N2 N3 1.362(5) . ?
N5 N6 1.371(5) . ?
O8 H8A 0.820(2) . ?
O8 H8B 0.820(2) . ?
O9 H9A 0.820(2) . ?
O9 H9B 0.821(2) . ?

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
N4 Cd1 O8 80.67(11) 2_846 . ?
N4 Cd1 O4 106.12(11) 2_846 4_566 ?
O8 Cd1 O4 144.94(10) . 4_566 ?
N4 Cd1 N1 165.41(12) 2_846 . ?
O8 Cd1 N1 85.73(11) . . ?
O4 Cd1 N1 88.06(11) 4_566 . ?
N4 Cd1 O2 91.44(11) 2_846 . ?
O8 Cd1 O2 136.18(11) . . ?
O4 Cd1 O2 78.70(10) 4_566 . ?
N1 Cd1 O2 94.75(11) . . ?
N4 Cd1 O3 106.19(11) 2_846 4_566 ?
O8 Cd1 O3 90.08(10) . 4_566 ?
O4 Cd1 O3 54.88(9) 4_566 4_566 ?
N1 Cd1 O3 78.94(11) . 4_566 ?
O2 Cd1 O3 133.11(10) . 4_566 ?
N4 Cd1 O1 96.55(11) 2_846 . ?
O8 Cd1 O1 84.58(10) . . ?
O4 Cd1 O1 127.30(10) 4_566 . ?
N1 Cd1 O1 76.81(10) . . ?
O2 Cd1 O1 53.36(10) . . ?
O3 Cd1 O1 155.48(10) 4_566 . ?
N4 Cd1 C14 111.95(11) 2_846 4_566 ?
O8 Cd1 C14 117.28(11) . 4_566 ?
O4 Cd1 C14 27.92(11) 4_566 4_566 ?
N1 Cd1 C14 79.03(11) . 4_566 ?
O2 Cd1 C14 105.70(12) . 4_566 ?
O3 Cd1 C14 27.42(11) 4_566 4_566 ?
O1 Cd1 C14 145.88(11) . 4_566 ?
O6 S1 O5 119.80(17) . . ?
O6 S1 C8 109.25(18) . . ?
O5 S1 C8 109.46(18) . . ?
O6 S1 C4 108.39(18) . . ?
O5 S1 C4 107.76(18) . . ?
C8 S1 C4 100.41(18) . . ?
C6 C1 C2 120.1(4) . . ?
C6 C1 C7 120.6(4) . . ?
C2 C1 C7 119.3(4) . . ?
C1 C2 C3 120.4(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 122.4(4) . . ?
C3 C4 S1 119.6(3) . . ?
C5 C4 S1 117.9(3) . . ?
C6 C5 C4 118.3(4) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C1 C6 C5 120.4(4) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
O2 C7 O1 123.8(4) . . ?
O2 C7 C1 117.4(4) . . ?
O1 C7 C1 118.8(4) . . ?
C13 C8 C9 122.3(4) . . ?
C13 C8 S1 119.7(3) . . ?
C9 C8 S1 117.6(3) . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 C14 119.6(4) . . ?
C10 C11 C14 119.7(4) . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C8 C13 C12 118.7(4) . . ?
C8 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
O3 C14 O4 122.6(4) . . ?
O3 C14 C11 119.7(3) . . ?
O4 C14 C11 117.3(4) . . ?
O3 C14 Cd1 65.2(2) . 4_565 ?
O4 C14 Cd1 59.0(2) . 4_565 ?
C11 C14 Cd1 159.7(3) . 4_565 ?
C16 C15 C20 120.9(4) . . ?
C16 C15 N2 119.3(4) . . ?
C20 C15 N2 119.8(4) . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 118.9(4) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 O7 117.7(4) . . ?
C17 C18 O7 121.1(4) . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 119.4(4) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
N1 C21 N2 109.6(4) . . ?
N1 C21 H21 125.2 . . ?
N2 C21 H21 125.2 . . ?
N3 C22 N1 115.2(4) . . ?
N3 C22 H22 122.4 . . ?
N1 C22 H22 122.4 . . ?
C24 C23 C28 120.6(4) . . ?
C24 C23 O7 123.2(4) . . ?
C28 C23 O7 116.1(3) . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 118.7(4) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C27 C26 C25 121.2(4) . . ?
C27 C26 N5 118.6(4) . . ?
C25 C26 N5 120.2(4) . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 119.7(4) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
N4 C29 N5 109.2(3) . . ?
N4 C29 H29 125.4 . . ?
N5 C29 H29 125.4 . . ?
N6 C30 N4 114.8(4) . . ?
N6 C30 H30 122.6 . . ?
N4 C30 H30 122.6 . . ?
C21 N1 C22 103.0(3) . . ?
C21 N1 Cd1 121.7(3) . . ?
C22 N1 Cd1 135.0(3) . . ?
C21 N2 N3 110.0(3) . . ?
C21 N2 C15 128.6(3) . . ?
N3 N2 C15 121.4(3) . . ?
C22 N3 N2 102.2(3) . . ?
C29 N4 C30 103.3(3) . . ?
C29 N4 Cd1 127.5(3) . 2_856 ?
C30 N4 Cd1 129.2(3) . 2_856 ?
C29 N5 N6 110.5(3) . . ?
C29 N5 C26 128.9(3) . . ?
N6 N5 C26 120.4(3) . . ?
C30 N6 N5 102.1(3) . . ?
C7 O1 Cd1 87.3(2) . . ?
C7 O2 Cd1 94.7(3) . . ?
C14 O3 Cd1 87.4(2) . 4_565 ?
C14 O4 Cd1 93.1(2) . 4_565 ?
C23 O7 C18 118.9(3) . . ?
Cd1 O8 H8A 107(4) . . ?
Cd1 O8 H8B 124(4) . . ?
H8A O8 H8B 104.3(5) . . ?
H9A O9 H9B 104.3(5) . . ?

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
C6 C1 C2 C3 0.5(6) . . . . ?
C7 C1 C2 C3 -177.4(4) . . . . ?
C1 C2 C3 C4 -1.5(6) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C2 C3 C4 S1 -175.5(3) . . . . ?
O6 S1 C4 C3 -27.8(4) . . . . ?
O5 S1 C4 C3 -158.9(3) . . . . ?
C8 S1 C4 C3 86.6(4) . . . . ?
O6 S1 C4 C5 155.9(3) . . . . ?
O5 S1 C4 C5 24.9(4) . . . . ?
C8 S1 C4 C5 -89.6(3) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
S1 C4 C5 C6 177.4(3) . . . . ?
C2 C1 C6 C5 1.4(6) . . . . ?
C7 C1 C6 C5 179.3(4) . . . . ?
C4 C5 C6 C1 -2.3(6) . . . . ?
C6 C1 C7 O2 -24.5(6) . . . . ?
C2 C1 C7 O2 153.4(4) . . . . ?
C6 C1 C7 O1 158.3(4) . . . . ?
C2 C1 C7 O1 -23.8(5) . . . . ?
O6 S1 C8 C13 23.1(4) . . . . ?
O5 S1 C8 C13 156.0(3) . . . . ?
C4 S1 C8 C13 -90.8(3) . . . . ?
O6 S1 C8 C9 -164.4(3) . . . . ?
O5 S1 C8 C9 -31.4(4) . . . . ?
C4 S1 C8 C9 81.8(3) . . . . ?
C13 C8 C9 C10 2.8(6) . . . . ?
S1 C8 C9 C10 -169.5(3) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C12 -2.8(6) . . . . ?
C9 C10 C11 C14 172.7(4) . . . . ?
C10 C11 C12 C13 2.5(6) . . . . ?
C14 C11 C12 C13 -173.0(3) . . . . ?
C9 C8 C13 C12 -3.1(6) . . . . ?
S1 C8 C13 C12 169.1(3) . . . . ?
C11 C12 C13 C8 0.5(6) . . . . ?
C12 C11 C14 O3 -6.8(5) . . . . ?
C10 C11 C14 O3 177.7(4) . . . . ?
C12 C11 C14 O4 165.7(3) . . . . ?
C10 C11 C14 O4 -9.8(5) . . . . ?
C12 C11 C14 Cd1 91.8(8) . . . 4_565 ?
C10 C11 C14 Cd1 -83.8(9) . . . 4_565 ?
C20 C15 C16 C17 -1.4(7) . . . . ?
N2 C15 C16 C17 177.3(4) . . . . ?
C15 C16 C17 C18 -0.7(7) . . . . ?
C16 C17 C18 C19 2.7(7) . . . . ?
C16 C17 C18 O7 179.1(4) . . . . ?
C17 C18 C19 C20 -2.5(7) . . . . ?
O7 C18 C19 C20 -179.1(4) . . . . ?
C16 C15 C20 C19 1.6(7) . . . . ?
N2 C15 C20 C19 -177.1(4) . . . . ?
C18 C19 C20 C15 0.4(7) . . . . ?
C28 C23 C24 C25 1.2(6) . . . . ?
O7 C23 C24 C25 177.3(4) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C24 C25 C26 C27 -1.1(6) . . . . ?
C24 C25 C26 N5 177.3(4) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
N5 C26 C27 C28 -177.6(4) . . . . ?
C24 C23 C28 C27 -1.5(6) . . . . ?
O7 C23 C28 C27 -177.8(4) . . . . ?
C26 C27 C28 C23 0.4(6) . . . . ?
N2 C21 N1 C22 -0.3(4) . . . . ?
N2 C21 N1 Cd1 -175.6(2) . . . . ?
N3 C22 N1 C21 0.1(5) . . . . ?
N3 C22 N1 Cd1 174.5(3) . . . . ?
N1 C21 N2 N3 0.4(5) . . . . ?
N1 C21 N2 C15 -177.4(4) . . . . ?
C16 C15 N2 C21 -0.2(6) . . . . ?
C20 C15 N2 C21 178.5(4) . . . . ?
C16 C15 N2 N3 -177.8(4) . . . . ?
C20 C15 N2 N3 0.9(6) . . . . ?
N1 C22 N3 N2 0.1(5) . . . . ?
C21 N2 N3 C22 -0.3(4) . . . . ?
C15 N2 N3 C22 177.7(4) . . . . ?
N5 C29 N4 C30 -0.1(4) . . . . ?
N5 C29 N4 Cd1 178.8(2) . . . 2_856 ?
N6 C30 N4 C29 0.0(5) . . . . ?
N6 C30 N4 Cd1 -178.9(3) . . . 2_856 ?
N4 C29 N5 N6 0.2(4) . . . . ?
N4 C29 N5 C26 -175.3(4) . . . . ?
C27 C26 N5 C29 155.6(4) . . . . ?
C25 C26 N5 C29 -22.9(6) . . . . ?
C27 C26 N5 N6 -19.5(5) . . . . ?
C25 C26 N5 N6 162.0(4) . . . . ?
N4 C30 N6 N5 0.1(5) . . . . ?
C29 N5 N6 C30 -0.2(4) . . . . ?
C26 N5 N6 C30 175.7(3) . . . . ?
O2 C7 O1 Cd1 -9.7(4) . . . . ?
C1 C7 O1 Cd1 167.2(3) . . . . ?
O1 C7 O2 Cd1 10.4(4) . . . . ?
C1 C7 O2 Cd1 -166.6(3) . . . . ?
O4 C14 O3 Cd1 -14.3(4) . . . 4_565 ?
C11 C14 O3 Cd1 157.8(3) . . . 4_565 ?
O3 C14 O4 Cd1 15.2(4) . . . 4_565 ?
C11 C14 O4 Cd1 -157.1(3) . . . 4_565 ?
C24 C23 O7 C18 28.8(6) . . . . ?
C28 C23 O7 C18 -155.0(4) . . . . ?
C19 C18 O7 C23 -137.9(4) . . . . ?
C17 C18 O7 C23 45.5(5) . . . . ?

_refine_diff_density_max         1.494
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2071214'
loop_
_audit_author_name
_audit_author_address
'Tzuoo-Tsair Luo'
;National Taipei University of Technology
Taiwan
;
_audit_update_record             
;
2021-06-12 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31.25 H27.25 N6.25 O8.25 Zn'
_chemical_formula_weight         687.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2125(13)
_cell_length_b                   11.4153(15)
_cell_length_c                   15.210(2)
_cell_angle_alpha                95.508(4)
_cell_angle_beta                 102.091(4)
_cell_angle_gamma                104.351(3)
_cell_volume                     1659.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5173
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      21.07

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             709
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.799
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8932
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42818
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.121
_diffrn_reflns_theta_max         27.201
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7364
_reflns_number_gt                5504
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1069P)²+3.7207P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7364
_refine_ls_number_parameters     522
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1989
_refine_ls_wR_factor_gt          0.1746
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.63132(4) 0.59836(4) 0.65002(3) 0.02155(16) Uani 1 1 d . . . . .
C1 C 0.9692(4) 0.4789(4) 0.6131(3) 0.0223(8) Uani 1 1 d . . . . .
C2 C 1.1092(4) 0.5411(3) 0.6280(3) 0.0218(8) Uani 1 1 d . . . . .
H2 H 1.138564 0.625431 0.646379 0.026 Uiso 1 1 calc R U . . .
C3 C 1.2054(4) 0.4777(3) 0.6156(3) 0.0215(8) Uani 1 1 d . . . . .
C4 C 1.1604(4) 0.3520(4) 0.5880(4) 0.0351(11) Uani 1 1 d . . . . .
H4 H 1.225204 0.309326 0.581200 0.042 Uiso 1 1 calc R U . . .
C5 C 1.0207(4) 0.2889(4) 0.5704(4) 0.0439(14) Uani 1 1 d . . . . .
C6 C 0.9258(4) 0.3536(4) 0.5837(3) 0.0342(11) Uani 1 1 d . . . . .
H6 H 0.831857 0.312241 0.572615 0.041 Uiso 1 1 calc R U . . .
C7 C 0.8668(4) 0.5467(4) 0.6311(3) 0.0211(8) Uani 1 1 d . . . . .
C8 C 1.3561(4) 0.5475(3) 0.6341(3) 0.0224(8) Uani 1 1 d . . . . .
C9 C 0.9716(6) 0.1519(5) 0.5400(7) 0.092(3) Uani 1 1 d . . . . .
H9A H 0.892591 0.117800 0.563443 0.138 Uiso 1 1 calc R U . . .
H9B H 1.045365 0.116277 0.562490 0.138 Uiso 1 1 calc R U . . .
H9C H 0.945584 0.134785 0.474679 0.138 Uiso 1 1 calc R U . . .
C10 C 0.8209(5) 0.7157(4) 0.8350(3) 0.0318(10) Uani 1 1 d . . . . .
H10 H 0.901688 0.715486 0.815997 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6114(5) 0.6945(6) 0.8396(4) 0.0525(15) Uani 1 1 d . . . . .
H11 H 0.514796 0.674281 0.821012 0.063 Uiso 1 1 calc R U . . .
C12 C 0.9294(5) 0.8216(4) 0.9946(3) 0.0369(11) Uani 1 1 d . . . . .
C13 C 1.0621(6) 0.8142(5) 0.9959(4) 0.0519(15) Uani 1 1 d . . . . .
H13 H 1.078425 0.765800 0.948820 0.062 Uiso 1 1 calc R U . . .
C14 C 1.1706(6) 0.8792(5) 1.0676(4) 0.0519(14) Uani 1 1 d . . . . .
H14 H 1.260923 0.875539 1.068834 0.062 Uiso 1 1 calc R U . . .
C15 C 1.1453(6) 0.9491(4) 1.1372(3) 0.0403(12) Uani 1 1 d . . . . .
C16 C 1.0123(6) 0.9530(6) 1.1369(4) 0.0520(14) Uani 1 1 d . . . . .
H16 H 0.995550 0.998941 1.185145 0.062 Uiso 1 1 calc R U . . .
C17 C 0.9031(6) 0.8888(6) 1.0651(4) 0.0509(14) Uani 1 1 d . . . . .
H17 H 0.812577 0.891164 1.064644 0.061 Uiso 1 1 calc R U . . .
C18 C 1.3350(5) 0.9696(4) 1.2650(3) 0.0313(10) Uani 1 1 d . . . . .
C19 C 1.2949(5) 0.8470(4) 1.2728(3) 0.0342(10) Uani 1 1 d . . . . .
H19 H 1.213354 0.795355 1.234691 0.041 Uiso 1 1 calc R U . . .
C20 C 1.3773(4) 0.8016(4) 1.3379(3) 0.0289(9) Uani 1 1 d . . . . .
H20 H 1.352063 0.718982 1.343203 0.035 Uiso 1 1 calc R U . . .
C21 C 1.4969(4) 0.8795(4) 1.3947(3) 0.0232(8) Uani 1 1 d . . . . .
C22 C 1.5393(4) 1.0020(4) 1.3854(3) 0.0267(9) Uani 1 1 d . . . . .
H22 H 1.621265 1.053276 1.423219 0.032 Uiso 1 1 calc R U . . .
C23 C 1.4589(5) 1.0472(4) 1.3194(3) 0.0288(9) Uani 1 1 d . . . . .
H23 H 1.487309 1.128571 1.311432 0.035 Uiso 1 1 calc R U . . .
C24 C 1.5360(4) 0.7331(3) 1.5019(3) 0.0217(8) Uani 1 1 d . . . . .
H24 H 1.449220 0.675853 1.483262 0.026 Uiso 1 1 calc R U . . .
C25 C 1.7424(4) 0.8301(4) 1.5706(3) 0.0288(9) Uani 1 1 d . . . . .
H25 H 1.829149 0.850066 1.611493 0.035 Uiso 1 1 calc R U . . .
C26 C 1.3119(8) 0.9634(6) 0.8274(5) 0.054(2) Uani 0.5 1 d DG U P A -1
C27 C 1.3189(8) 1.0703(8) 0.7896(4) 0.055(3) Uani 0.5 1 d G U P A -1
H27 H 1.262729 1.068188 0.732523 0.066 Uiso 0.5 1 calc R U P A -1
C28 C 1.4100(8) 1.1804(6) 0.8373(6) 0.058(3) Uani 0.5 1 d G U P A -1
C29 C 1.4941(7) 1.1835(7) 0.9226(6) 0.064(3) Uani 0.5 1 d G U P A -1
H29 H 1.554998 1.257139 0.954469 0.077 Uiso 0.5 1 calc R U P A -1
C30 C 1.4870(9) 1.0766(9) 0.9603(5) 0.067(3) Uani 0.5 1 d G U P A -1
C31 C 1.3959(10) 0.9665(8) 0.9127(6) 0.063(3) Uani 0.5 1 d G U P A -1
H31 H 1.391165 0.895008 0.937966 0.075 Uiso 0.5 1 calc R U P A -1
C32 C 1.2017(18) 0.8457(15) 0.7789(15) 0.056(4) Uani 0.5 1 d D U P A -1
C33 C 1.5690(17) 1.0764(16) 1.0507(11) 0.072(4) Uani 0.5 1 d . U P A -1
C34 C 1.4224(18) 1.3051(17) 0.8083(14) 0.098(5) Uani 0.5 1 d . U P A -1
H34A H 1.356702 1.341010 0.829336 0.147 Uiso 0.5 1 calc R U P A -1
H34B H 1.403249 1.296554 0.743085 0.147 Uiso 0.5 1 calc R U P A -1
H34C H 1.515076 1.356913 0.834029 0.147 Uiso 0.5 1 calc R U P A -1
O6 O 1.1233(10) 0.8564(9) 0.7082(8) 0.064(2) Uani 0.5 1 d . U P A -1
O7 O 1.214(2) 0.7562(10) 0.8196(7) 0.144(7) Uani 0.5 1 d . U P A -1
O8 O 1.6601(12) 1.1804(12) 1.0916(9) 0.103(4) Uani 0.5 1 d . U P A -1
O9 O 1.5561(17) 0.9728(17) 1.0924(10) 0.117(5) Uani 0.5 1 d . . P A -1
O10 O 1.8611(15) 1.1693(17) 1.2308(14) 0.090(6) Uani 0.5 1 d . . P B -1
O11 O 1.834(2) 0.946(2) 1.2871(15) 0.188(8) Uani 0.5 1 d . . P C -1
C38 C 1.713(3) 0.874(3) 1.237(2) 0.133(9) Uani 0.5 1 d . U P C -1
H38A H 1.683870 0.911350 1.184989 0.159 Uiso 0.5 1 calc R U P C -1
H38B H 1.644352 0.870224 1.273267 0.159 Uiso 0.5 1 calc R U P C -1
C39 C 1.710(3) 0.757(3) 1.2069(17) 0.173(11) Uani 0.5 1 d . U P C -1
H39A H 1.617591 0.713561 1.172051 0.260 Uiso 0.5 1 calc R U P C -1
H39B H 1.774570 0.757820 1.169310 0.260 Uiso 0.5 1 calc R U P C -1
H39C H 1.734913 0.716548 1.257901 0.260 Uiso 0.5 1 calc R U P C -1
O1 O 0.7392(3) 0.4846(2) 0.6174(2) 0.0244(6) Uani 1 1 d . . . . .
O2 O 0.9068(3) 0.6588(2) 0.6604(2) 0.0280(7) Uani 1 1 d . . . . .
O3 O 1.3924(3) 0.6583(3) 0.6598(2) 0.0354(8) Uani 1 1 d . . . . .
O4 O 1.4425(3) 0.4852(2) 0.6217(2) 0.0267(6) Uani 1 1 d . . . . .
O5 O 1.2546(4) 1.0242(3) 1.2061(2) 0.0465(9) Uani 1 1 d . . . . .
N1 N 0.6925(4) 0.6717(3) 0.7830(3) 0.0313(8) Uani 1 1 d . . . . .
N2 N 0.8172(4) 0.7601(4) 0.9182(3) 0.0369(9) Uani 1 1 d . . . . .
N3 N 0.6810(5) 0.7473(5) 0.9225(3) 0.0577(14) Uani 1 1 d . . . . .
N4 N 1.6397(3) 0.7280(3) 1.5692(2) 0.0231(7) Uani 1 1 d . . . . .
N5 N 1.5763(3) 0.8339(3) 1.4653(2) 0.0228(7) Uani 1 1 d . . . . .
N6 N 1.7092(3) 0.8985(3) 1.5092(3) 0.0290(8) Uani 1 1 d . . . . .
O12 O 0.854(3) 0.4556(17) 0.888(2) 0.130(8) Uani 0.25 1 d D U P D -1
N7 N 1.092(2) 0.4897(18) 0.9434(16) 0.103(6) Uani 0.25 1 d D U P D -1
C35 C 1.106(4) 0.450(4) 0.854(2) 0.145(12) Uani 0.25 1 d D U P D -1
H35A H 1.016956 0.428896 0.812132 0.217 Uiso 0.25 1 calc R U P D -1
H35B H 1.169154 0.515469 0.836014 0.217 Uiso 0.25 1 calc R U P D -1
H35C H 1.142529 0.380344 0.855690 0.217 Uiso 0.25 1 calc R U P D -1
C36 C 0.954(3) 0.487(2) 0.9553(19) 0.095(7) Uani 0.25 1 d D U P D -1
H36 H 0.941529 0.507576 1.012853 0.114 Uiso 0.25 1 calc R U P D -1
C37 C 1.207(3) 0.527(3) 1.019(2) 0.125(10) Uani 0.25 1 d D U P D -1
H37A H 1.176796 0.549758 1.072468 0.187 Uiso 0.25 1 calc R U P D -1
H37B H 1.248274 0.460581 1.028544 0.187 Uiso 0.25 1 calc R U P D -1
H37C H 1.274899 0.595707 1.008868 0.187 Uiso 0.25 1 calc R U P D -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.970(3) 1_455 ?
Zn1 O1 1.991(3) . ?
Zn1 N4 2.009(3) 1_454 ?
Zn1 N1 2.017(4) . ?
C1 C6 1.387(6) . ?
C1 C2 1.389(5) . ?
C1 C7 1.499(5) . ?
C2 C3 1.389(5) . ?
C3 C4 1.386(5) . ?
C3 C8 1.500(5) . ?
C4 C5 1.386(6) . ?
C5 C6 1.391(6) . ?
C5 C9 1.511(6) . ?
C7 O2 1.248(5) . ?
C7 O1 1.282(5) . ?
C8 O3 1.225(5) . ?
C8 O4 1.294(5) . ?
C10 N1 1.327(5) . ?
C10 N2 1.329(6) . ?
C11 N3 1.314(7) . ?
C11 N1 1.362(6) . ?
C12 C17 1.369(7) . ?
C12 C13 1.375(8) . ?
C12 N2 1.430(6) . ?
C13 C14 1.378(7) . ?
C14 C15 1.370(7) . ?
C15 C16 1.369(8) . ?
C15 O5 1.393(5) . ?
C16 C17 1.380(7) . ?
C18 C19 1.381(6) . ?
C18 O5 1.386(5) . ?
C18 C23 1.391(6) . ?
C19 C20 1.387(6) . ?
C20 C21 1.379(6) . ?
C21 C22 1.388(6) . ?
C21 N5 1.426(5) . ?
C22 C23 1.383(6) . ?
C24 N4 1.327(5) . ?
C24 N5 1.337(5) . ?
C25 N6 1.317(6) . ?
C25 N4 1.356(5) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C26 C32 1.526(15) . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 C34 1.514(19) . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C30 C33 1.452(18) . ?
C32 O6 1.24(3) . ?
C32 O7 1.26(3) . ?
C33 O8 1.316(19) . ?
C33 O9 1.39(2) . ?
O11 C38 1.33(3) . ?
C38 C39 1.36(3) . ?
N2 N3 1.379(6) . ?
N5 N6 1.365(4) . ?
O12 C36 1.243(18) . ?
N7 C37 1.408(19) . ?
N7 C35 1.432(19) . ?
N7 C36 1.448(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O1 100.56(11) 1_455 . ?
O4 Zn1 N4 110.58(13) 1_455 1_454 ?
O1 Zn1 N4 110.26(13) . 1_454 ?
O4 Zn1 N1 110.57(14) 1_455 . ?
O1 Zn1 N1 112.55(14) . . ?
N4 Zn1 N1 111.80(15) 1_454 . ?
C6 C1 C2 119.5(3) . . ?
C6 C1 C7 120.5(3) . . ?
C2 C1 C7 120.0(3) . . ?
C1 C2 C3 120.2(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 C8 121.9(3) . . ?
C2 C3 C8 118.7(3) . . ?
C5 C4 C3 121.2(4) . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 C9 121.2(4) . . ?
C6 C5 C9 120.2(4) . . ?
C1 C6 C5 121.0(4) . . ?
O2 C7 O1 122.2(3) . . ?
O2 C7 C1 120.3(3) . . ?
O1 C7 C1 117.4(3) . . ?
O3 C8 O4 123.0(3) . . ?
O3 C8 C3 120.1(3) . . ?
O4 C8 C3 116.9(3) . . ?
N1 C10 N2 110.1(4) . . ?
N3 C11 N1 114.5(5) . . ?
C17 C12 C13 120.9(5) . . ?
C17 C12 N2 119.3(5) . . ?
C13 C12 N2 119.8(4) . . ?
C12 C13 C14 119.3(5) . . ?
C15 C14 C13 120.0(5) . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 O5 118.5(5) . . ?
C14 C15 O5 120.9(5) . . ?
C15 C16 C17 120.0(5) . . ?
C12 C17 C16 119.3(6) . . ?
C19 C18 O5 123.2(4) . . ?
C19 C18 C23 121.1(4) . . ?
O5 C18 C23 115.7(4) . . ?
C18 C19 C20 119.3(4) . . ?
C21 C20 C19 119.7(4) . . ?
C20 C21 C22 121.0(4) . . ?
C20 C21 N5 119.3(4) . . ?
C22 C21 N5 119.7(4) . . ?
C23 C22 C21 119.5(4) . . ?
C22 C23 C18 119.3(4) . . ?
N4 C24 N5 109.0(3) . . ?
N6 C25 N4 114.4(4) . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C32 119.5(10) . . ?
C31 C26 C32 120.2(10) . . ?
C28 C27 C26 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 C34 113.8(10) . . ?
C27 C28 C34 126.1(10) . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 C33 121.9(9) . . ?
C31 C30 C33 118.1(9) . . ?
C30 C31 C26 120.0 . . ?
O6 C32 O7 133.6(15) . . ?
O6 C32 C26 114.8(15) . . ?
O7 C32 C26 111.6(16) . . ?
O8 C33 O9 120.6(16) . . ?
O8 C33 C30 116.5(15) . . ?
O9 C33 C30 122.9(14) . . ?
O11 C38 C39 117(3) . . ?
C7 O1 Zn1 107.8(2) . . ?
C8 O4 Zn1 108.5(2) . 1_655 ?
C18 O5 C15 118.5(4) . . ?
C10 N1 C11 103.3(4) . . ?
C10 N1 Zn1 128.6(3) . . ?
C11 N1 Zn1 128.0(3) . . ?
C10 N2 N3 109.7(4) . . ?
C10 N2 C12 129.6(4) . . ?
N3 N2 C12 120.5(4) . . ?
C11 N3 N2 102.4(4) . . ?
C24 N4 C25 103.8(3) . . ?
C24 N4 Zn1 125.3(3) . 1_656 ?
C25 N4 Zn1 130.8(3) . 1_656 ?
C24 N5 N6 110.5(3) . . ?
C24 N5 C21 128.5(3) . . ?
N6 N5 C21 120.9(3) . . ?
C25 N6 N5 102.2(3) . . ?
C37 N7 C35 121.9(14) . . ?
C37 N7 C36 119.6(14) . . ?
C35 N7 C36 118.4(13) . . ?
O12 C36 N7 119(2) . . ?

_refine_diff_density_max         1.025
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2071217'
loop_
_audit_author_name
_audit_author_address
'Tzuoo-Tsair Luo'
;National Taipei University of Technology
Taiwan
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H24 Cd N6 O6'
_chemical_formula_weight         604.89

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   27.066(7)
_cell_length_b                   8.000(2)
_cell_length_c                   23.551(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.498(7)
_cell_angle_gamma                90
_cell_volume                     4807(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9728
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.11

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.963
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8262
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58068
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.596
_diffrn_reflns_theta_max         27.197
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5323
_reflns_number_gt                4847
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+14.3942P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5323
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0591
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.54231(2) 0.65608(2) 0.55668(2) 0.00963(5) Uani 1 1 d . . . . .
C1 C 0.48974(8) 0.7817(3) 0.36804(9) 0.0109(4) Uani 1 1 d . . . . .
H1 H 0.451334 0.782639 0.352631 0.013 Uiso 1 1 calc R U . . .
C2 C 0.50843(8) 0.9543(3) 0.35396(9) 0.0114(4) Uani 1 1 d . . . . .
H2 H 0.490688 0.973222 0.310808 0.014 Uiso 1 1 calc R U . . .
C3 C 0.56711(8) 0.9604(3) 0.36391(10) 0.0148(4) Uani 1 1 d . . . . .
H3A H 0.586438 0.952210 0.406686 0.018 Uiso 1 1 calc R U . . .
H3B H 0.575650 1.066833 0.349774 0.018 Uiso 1 1 calc R U . . .
C4 C 0.58403(9) 0.8183(3) 0.33075(10) 0.0169(5) Uani 1 1 d . . . . .
H4A H 0.568740 0.835780 0.287646 0.020 Uiso 1 1 calc R U . . .
H4B H 0.621858 0.819910 0.341176 0.020 Uiso 1 1 calc R U . . .
C5 C 0.56689(9) 0.6481(3) 0.34700(10) 0.0167(4) Uani 1 1 d . . . . .
H5A H 0.576426 0.562010 0.323553 0.020 Uiso 1 1 calc R U . . .
H5B H 0.585283 0.625325 0.389259 0.020 Uiso 1 1 calc R U . . .
C6 C 0.50792(8) 0.6412(3) 0.33502(9) 0.0134(4) Uani 1 1 d . . . . .
H6A H 0.498969 0.533931 0.348125 0.016 Uiso 1 1 calc R U . . .
H6B H 0.489565 0.651009 0.292060 0.016 Uiso 1 1 calc R U . . .
C7 C 0.50649(8) 0.7482(3) 0.43562(9) 0.0108(4) Uani 1 1 d . . . . .
C8 C 0.48964(8) 1.0928(3) 0.38655(9) 0.0125(4) Uani 1 1 d . . . . .
C9 C 0.69396(8) 0.4202(3) 0.45120(9) 0.0124(4) Uani 1 1 d . . . . .
C10 C 0.74557(8) 0.4498(3) 0.45542(9) 0.0135(4) Uani 1 1 d . . . . .
H10 H 0.764413 0.536417 0.479301 0.016 Uiso 1 1 calc R U . . .
C11 C 0.76871(8) 0.3487(3) 0.42361(9) 0.0138(4) Uani 1 1 d . . . . .
H11 H 0.803160 0.367597 0.425635 0.017 Uiso 1 1 calc R U . . .
C12 C 0.73998(8) 0.2188(3) 0.38861(9) 0.0137(4) Uani 1 1 d . . . . .
C13 C 0.68850(9) 0.1884(3) 0.38508(10) 0.0167(5) Uani 1 1 d . . . . .
H13 H 0.669840 0.100147 0.362058 0.020 Uiso 1 1 calc R U . . .
C14 C 0.66526(8) 0.2914(3) 0.41634(10) 0.0159(4) Uani 1 1 d . . . . .
H14 H 0.630632 0.273973 0.413874 0.019 Uiso 1 1 calc R U . . .
C15 C 0.64518(8) 0.7436(3) 0.51482(10) 0.0152(4) Uani 1 1 d . . . . .
H15 H 0.641858 0.855058 0.524227 0.018 Uiso 1 1 calc R U . . .
C16 C 0.63284(8) 0.4838(3) 0.50740(9) 0.0153(4) Uani 1 1 d . . . . .
H16 H 0.620672 0.375970 0.509314 0.018 Uiso 1 1 calc R U . . .
C17 C 0.73826(8) -0.0084(3) 0.32318(10) 0.0170(5) Uani 1 1 d . . . . .
C18 C 0.74207(9) -0.1654(3) 0.34836(10) 0.0205(5) Uani 1 1 d . . . . .
H18 H 0.763052 -0.182763 0.388159 0.025 Uiso 1 1 calc R U . . .
C19 C 0.71431(9) -0.2979(3) 0.31388(10) 0.0195(5) Uani 1 1 d . . . . .
H19 H 0.716859 -0.404673 0.330221 0.023 Uiso 1 1 calc R U . . .
C20 C 0.68285(8) -0.2685(3) 0.25488(9) 0.0141(4) Uani 1 1 d . . . . .
C21 C 0.67905(9) -0.1105(3) 0.22939(10) 0.0185(5) Uani 1 1 d . . . . .
H21 H 0.657790 -0.092665 0.189743 0.022 Uiso 1 1 calc R U . . .
C22 C 0.70736(9) 0.0204(3) 0.26377(10) 0.0184(5) Uani 1 1 d . . . . .
H22 H 0.705658 0.126636 0.247166 0.022 Uiso 1 1 calc R U . . .
C23 C 0.61312(10) -0.6317(3) 0.20556(10) 0.0216(5) Uani 1 1 d . . . . .
H23 H 0.600426 -0.736005 0.211410 0.026 Uiso 1 1 calc R U . . .
C24 C 0.62699(8) -0.4172(3) 0.16176(9) 0.0145(4) Uani 1 1 d . . . . .
H24 H 0.627501 -0.337303 0.133287 0.017 Uiso 1 1 calc R U . . .
N1 N 0.61654(7) 0.6191(2) 0.52801(8) 0.0146(4) Uani 1 1 d . . . . .
N2 N 0.67807(7) 0.6937(2) 0.48759(8) 0.0153(4) Uani 1 1 d . . . . .
N3 N 0.66934(7) 0.5251(2) 0.48345(8) 0.0131(4) Uani 1 1 d . . . . .
N4 N 0.60106(7) -0.5599(2) 0.15016(8) 0.0162(4) Uani 1 1 d . . . . .
N5 N 0.64403(8) -0.5424(3) 0.25011(9) 0.0243(5) Uani 1 1 d . . . . .
N6 N 0.65225(7) -0.4061(3) 0.22063(8) 0.0163(4) Uani 1 1 d . . . . .
O1 O 0.52922(6) 0.85753(18) 0.47275(6) 0.0132(3) Uani 1 1 d . . . . .
O2 O 0.49650(6) 0.60484(19) 0.45322(7) 0.0153(3) Uani 1 1 d . . . . .
O3 O 0.44235(6) 1.08855(19) 0.38483(6) 0.0144(3) Uani 1 1 d . . . . .
O4 O 0.52022(6) 1.21092(19) 0.41165(7) 0.0163(3) Uani 1 1 d . . . . .
O5 O 0.76606(6) 0.1237(2) 0.35819(7) 0.0191(3) Uani 1 1 d . . . . .
O6 O 0.59808(7) 1.1187(2) 0.54413(9) 0.0195(4) Uani 1 1 d . . . . .
H6D H 0.5872(12) 1.062(4) 0.5638(13) 0.028(9) Uiso 1 1 d . . . . .
H6C H 0.5770(14) 1.111(4) 0.5124(16) 0.040(10) Uiso 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 2.3132(16) 5_666 ?
Cd1 O4 2.3227(16) 5_676 ?
Cd1 N1 2.3422(19) . ?
Cd1 O2 2.3718(15) . ?
Cd1 N4 2.3728(19) 6_556 ?
Cd1 O3 2.4211(16) 5_676 ?
Cd1 O1 2.4824(15) . ?
Cd1 C8 2.710(2) 5_676 ?
C1 C7 1.526(3) . ?
C1 C6 1.538(3) . ?
C1 C2 1.544(3) . ?
C2 C3 1.527(3) . ?
C2 C8 1.529(3) . ?
C3 C4 1.533(3) . ?
C4 C5 1.528(3) . ?
C5 C6 1.526(3) . ?
C7 O1 1.245(3) . ?
C7 O2 1.279(3) . ?
C8 O4 1.265(3) . ?
C8 O3 1.267(3) . ?
C9 C14 1.383(3) . ?
C9 C10 1.387(3) . ?
C9 N3 1.436(3) . ?
C10 C11 1.386(3) . ?
C11 C12 1.392(3) . ?
C12 O5 1.388(3) . ?
C12 C13 1.389(3) . ?
C13 C14 1.388(3) . ?
C15 N2 1.321(3) . ?
C15 N1 1.361(3) . ?
C16 N1 1.320(3) . ?
C16 N3 1.332(3) . ?
C17 C18 1.378(3) . ?
C17 C22 1.389(3) . ?
C17 O5 1.396(3) . ?
C18 C19 1.393(3) . ?
C19 C20 1.386(3) . ?
C20 C21 1.388(3) . ?
C20 N6 1.450(3) . ?
C21 C22 1.388(3) . ?
C23 N5 1.313(3) . ?
C23 N4 1.362(3) . ?
C24 N4 1.320(3) . ?
C24 N6 1.329(3) . ?
N2 N3 1.367(3) . ?
N5 N6 1.350(3) . ?

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 O4 95.21(6) 5_666 5_676 ?
O2 Cd1 N1 105.14(6) 5_666 . ?
O4 Cd1 N1 159.64(6) 5_676 . ?
O2 Cd1 O2 71.12(6) 5_666 . ?
O4 Cd1 O2 102.83(6) 5_676 . ?
N1 Cd1 O2 83.49(6) . . ?
O2 Cd1 N4 86.69(6) 5_666 6_556 ?
O4 Cd1 N4 100.66(6) 5_676 6_556 ?
N1 Cd1 N4 81.53(6) . 6_556 ?
O2 Cd1 N4 148.85(6) . 6_556 ?
O2 Cd1 O3 143.57(5) 5_666 5_676 ?
O4 Cd1 O3 55.64(5) 5_676 5_676 ?
N1 Cd1 O3 105.67(6) . 5_676 ?
O2 Cd1 O3 131.45(5) . 5_676 ?
N4 Cd1 O3 79.11(6) 6_556 5_676 ?
O2 Cd1 O1 124.48(5) 5_666 . ?
O4 Cd1 O1 91.87(5) 5_676 . ?
N1 Cd1 O1 76.16(6) . . ?
O2 Cd1 O1 53.66(5) . . ?
N4 Cd1 O1 145.34(6) 6_556 . ?
O3 Cd1 O1 81.78(5) 5_676 . ?
O2 Cd1 C8 120.65(6) 5_666 5_676 ?
O4 Cd1 C8 27.78(6) 5_676 5_676 ?
N1 Cd1 C8 132.97(7) . 5_676 ?
O2 Cd1 C8 119.44(6) . 5_676 ?
N4 Cd1 C8 90.45(6) 6_556 5_676 ?
O3 Cd1 C8 27.88(6) 5_676 5_676 ?
O1 Cd1 C8 85.83(6) . 5_676 ?
C7 C1 C6 111.41(17) . . ?
C7 C1 C2 112.14(17) . . ?
C6 C1 C2 111.20(17) . . ?
C3 C2 C8 113.77(17) . . ?
C3 C2 C1 113.21(17) . . ?
C8 C2 C1 110.64(17) . . ?
C2 C3 C4 111.74(17) . . ?
C5 C4 C3 111.46(18) . . ?
C6 C5 C4 111.83(18) . . ?
C5 C6 C1 111.81(17) . . ?
O1 C7 O2 120.72(18) . . ?
O1 C7 C1 120.94(19) . . ?
O2 C7 C1 118.34(18) . . ?
O4 C8 O3 122.1(2) . . ?
O4 C8 C2 120.05(19) . . ?
O3 C8 C2 117.78(19) . . ?
O4 C8 Cd1 58.84(11) . 5_676 ?
O3 C8 Cd1 63.30(11) . 5_676 ?
C2 C8 Cd1 178.58(15) . 5_676 ?
C14 C9 C10 121.5(2) . . ?
C14 C9 N3 118.77(19) . . ?
C10 C9 N3 119.75(19) . . ?
C11 C10 C9 119.2(2) . . ?
C10 C11 C12 119.5(2) . . ?
O5 C12 C13 123.08(19) . . ?
O5 C12 C11 115.79(19) . . ?
C13 C12 C11 121.1(2) . . ?
C14 C13 C12 119.2(2) . . ?
C9 C14 C13 119.5(2) . . ?
N2 C15 N1 114.6(2) . . ?
N1 C16 N3 109.8(2) . . ?
C18 C17 C22 121.2(2) . . ?
C18 C17 O5 119.2(2) . . ?
C22 C17 O5 119.6(2) . . ?
C17 C18 C19 119.6(2) . . ?
C20 C19 C18 119.1(2) . . ?
C19 C20 C21 121.3(2) . . ?
C19 C20 N6 118.3(2) . . ?
C21 C20 N6 120.31(19) . . ?
C20 C21 C22 119.2(2) . . ?
C21 C22 C17 119.5(2) . . ?
N5 C23 N4 114.9(2) . . ?
N4 C24 N6 109.1(2) . . ?
C16 N1 C15 103.33(18) . . ?
C16 N1 Cd1 129.31(15) . . ?
C15 N1 Cd1 125.60(14) . . ?
C15 N2 N3 101.80(18) . . ?
C16 N3 N2 110.44(18) . . ?
C16 N3 C9 128.28(19) . . ?
N2 N3 C9 120.96(18) . . ?
C24 N4 C23 103.03(19) . . ?
C24 N4 Cd1 128.15(15) . 6 ?
C23 N4 Cd1 128.64(15) . 6 ?
C23 N5 N6 101.46(19) . . ?
C24 N6 N5 111.5(2) . . ?
C24 N6 C20 129.1(2) . . ?
N5 N6 C20 119.25(17) . . ?
C7 O1 Cd1 90.51(12) . . ?
C7 O2 Cd1 156.15(14) . 5_666 ?
C7 O2 Cd1 94.79(12) . . ?
Cd1 O2 Cd1 108.88(6) 5_666 . ?
C8 O3 Cd1 88.82(12) . 5_676 ?
C8 O4 Cd1 93.38(13) . 5_676 ?
C12 O5 C17 116.93(17) . . ?

_refine_diff_density_max         1.875
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2071215'
loop_
_audit_author_name
_audit_author_address
'Tzuoo-Tsair Luo'
;National Taipei University of Technology
Taiwan
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H17 N7 O6 Zn'
_chemical_formula_weight         576.82

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.038(7)
_cell_length_b                   8.955(4)
_cell_length_c                   17.558(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.217(11)
_cell_angle_gamma                90
_cell_volume                     2350.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5959
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.03

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.104
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7128
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47080
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_av_R_equivalents  0.1760
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         25.185
_diffrn_reflns_theta_full        25.185
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4188
_reflns_number_gt                3064
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+1.2292P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4188
_refine_ls_number_parameters     368
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.13614(3) 0.48285(4) 0.21023(2) 0.01618(14) Uani 1 1 d . . . . .
C1 C 0.2287(2) 0.6373(4) 0.4548(2) 0.0162(8) Uani 1 1 d . . . . .
C2 C 0.1970(2) 0.7218(4) 0.5055(2) 0.0189(8) Uani 1 1 d . . . . .
H2 H 0.135953 0.738180 0.490830 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2567(2) 0.7817(4) 0.5781(2) 0.0167(8) Uani 1 1 d . . . . .
C4 C 0.3473(2) 0.7528(4) 0.6017(2) 0.0159(8) Uani 1 1 d . . . . .
H4 H 0.386859 0.790946 0.650674 0.019 Uiso 1 1 calc R U . . .
C5 C 0.3793(2) 0.6662(4) 0.5518(2) 0.0158(8) Uani 1 1 d . . . . .
C6 C 0.3200(2) 0.6092(4) 0.4778(2) 0.0159(8) Uani 1 1 d . . . . .
H6 H 0.341334 0.552859 0.444291 0.019 Uiso 1 1 calc R U . . .
C7A C 0.1639(19) 0.603(5) 0.372(3) 0.016(3) Uani 0.31(3) 1 d D U P A 1
O1A O 0.201(3) 0.526(3) 0.328(2) 0.0133(18) Uani 0.31(3) 1 d D U P A 1
O2A O 0.0822(16) 0.602(3) 0.3516(14) 0.032(2) Uani 0.31(3) 1 d D U P A 1
C7B C 0.1641(8) 0.5691(19) 0.3747(12) 0.016(3) Uani 0.69(3) 1 d D U P A 2
O1B O 0.1998(11) 0.5572(16) 0.3183(9) 0.0133(18) Uani 0.69(3) 1 d D U P A 2
O2B O 0.0856(6) 0.5492(18) 0.3678(7) 0.032(2) Uani 0.69(3) 1 d D U P A 2
C8 C 0.2262(3) 0.8846(4) 0.6319(2) 0.0201(9) Uani 1 1 d . . . . .
C9 C 0.4747(3) 0.6422(4) 0.5775(2) 0.0183(8) Uani 1 1 d . . . . .
C10 C -0.2175(2) 0.6115(4) 0.0474(2) 0.0167(8) Uani 1 1 d . . . . .
C11 C -0.2115(2) 0.7310(4) -0.0005(2) 0.0179(8) Uani 1 1 d . . . . .
H11 H -0.156080 0.771548 0.005393 0.021 Uiso 1 1 calc R U . . .
C12 C -0.2891(2) 0.7890(4) -0.0573(2) 0.0172(8) Uani 1 1 d . . . . .
H12 H -0.286086 0.868378 -0.090355 0.021 Uiso 1 1 calc R U . . .
C13 C -0.3707(2) 0.7290(4) -0.0648(2) 0.0158(8) Uani 1 1 d . . . . .
C14 C -0.3771(2) 0.6130(4) -0.0148(2) 0.0187(8) Uani 1 1 d . . . . .
H14 H -0.432871 0.576271 -0.018971 0.022 Uiso 1 1 calc R U . . .
C15 C -0.2999(2) 0.5523(4) 0.0414(2) 0.0164(8) Uani 1 1 d . . . . .
H15 H -0.303062 0.473166 0.074533 0.020 Uiso 1 1 calc R U . . .
C16 C -0.0539(2) 0.5562(4) 0.1074(2) 0.0190(9) Uani 1 1 d . . . . .
H16 H -0.036186 0.607965 0.069839 0.023 Uiso 1 1 calc R U . . .
C17 C -0.0564(2) 0.4238(5) 0.2058(2) 0.0256(9) Uani 1 1 d . . . . .
H17 H -0.037172 0.365032 0.252650 0.031 Uiso 1 1 calc R U . . .
C18 C -0.5190(2) 0.7021(4) -0.1616(2) 0.0149(8) Uani 1 1 d . . . . .
C19 C -0.6034(2) 0.7577(4) -0.17379(19) 0.0152(8) Uani 1 1 d . . . . .
H19 H -0.610220 0.854271 -0.157434 0.018 Uiso 1 1 calc R U . . .
C20 C -0.6780(2) 0.6681(4) -0.2107(2) 0.0165(8) Uani 1 1 d . . . . .
H20 H -0.735190 0.703342 -0.219163 0.020 Uiso 1 1 calc R U . . .
C21 C -0.6652(2) 0.5248(4) -0.2346(2) 0.0147(8) Uani 1 1 d . . . . .
C22 C -0.5811(2) 0.4720(4) -0.2264(2) 0.0181(8) Uani 1 1 d . . . . .
H22 H -0.574664 0.377256 -0.245179 0.022 Uiso 1 1 calc R U . . .
C23 C -0.5068(2) 0.5613(4) -0.1899(2) 0.0174(8) Uani 1 1 d . . . . .
H23 H -0.449928 0.528126 -0.184462 0.021 Uiso 1 1 calc R U . . .
C24 C -0.7471(2) 0.2838(4) -0.2489(2) 0.0176(8) Uani 1 1 d . . . . .
H24 H -0.701449 0.228668 -0.211395 0.021 Uiso 1 1 calc R U . . .
C25 C -0.8699(2) 0.3528(4) -0.3368(2) 0.0191(8) Uani 1 1 d . . . . .
H25 H -0.928934 0.349727 -0.373026 0.023 Uiso 1 1 calc R U . . .
N1 N 0.5514(2) 0.6296(3) 0.59943(19) 0.0274(8) Uani 1 1 d . . . . .
N2 N 0.00079(19) 0.4800(3) 0.17152(17) 0.0183(7) Uani 1 1 d . . . . .
N3 N -0.1406(2) 0.4590(4) 0.16765(18) 0.0257(8) Uani 1 1 d . . . . .
N4 N -0.13714(19) 0.5468(3) 0.10530(17) 0.0159(7) Uani 1 1 d . . . . .
N5 N -0.82841(19) 0.2327(3) -0.29151(17) 0.0184(7) Uani 1 1 d . . . . .
N6 N -0.8199(2) 0.4746(3) -0.32541(17) 0.0186(7) Uani 1 1 d . . . . .
N7 N -0.74097(19) 0.4258(3) -0.26803(16) 0.0152(7) Uani 1 1 d . . . . .
O3 O 0.28135(18) 0.9675(3) 0.68134(15) 0.0248(6) Uani 1 1 d . . . . .
O4 O 0.14329(17) 0.8785(3) 0.62360(15) 0.0238(6) Uani 1 1 d . . . . .
O5 O -0.44623(15) 0.7950(3) -0.12205(14) 0.0189(6) Uani 1 1 d . . . . .
O6 O 0.0025(2) 0.8588(4) 0.04508(18) 0.0395(8) Uani 1 1 d D . . . .
H6A H 0.0527(16) 0.837(5) 0.075(2) 0.059 Uiso 1 1 d D U . . .
H6B H -0.021(3) 0.903(5) 0.072(2) 0.059 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1B 1.920(16) . ?
Zn1 O1A 1.99(4) . ?
Zn1 O4 1.999(2) 4_575 ?
Zn1 N5 2.015(3) 4_666 ?
Zn1 N2 2.027(3) . ?
C1 C6 1.393(5) . ?
C1 C2 1.397(5) . ?
C1 C7A 1.48(4) . ?
C1 C7B 1.539(18) . ?
C2 C3 1.395(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(5) . ?
C3 C8 1.521(5) . ?
C4 C5 1.399(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(5) . ?
C5 C9 1.445(5) . ?
C6 H6 0.9300 . ?
C7A O2A 1.227(16) . ?
C7A O1A 1.317(17) . ?
C7B O2B 1.234(8) . ?
C7B O1B 1.314(10) . ?
C8 O3 1.237(4) . ?
C8 O4 1.286(4) . ?
C9 N1 1.155(4) . ?
C10 C11 1.385(5) . ?
C10 C15 1.393(5) . ?
C10 N4 1.443(4) . ?
C11 C12 1.384(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(5) . ?
C13 O5 1.395(4) . ?
C14 C15 1.385(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N4 1.325(4) . ?
C16 N2 1.337(4) . ?
C16 H16 0.9300 . ?
C17 N3 1.311(5) . ?
C17 N2 1.363(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(5) . ?
C18 C23 1.395(5) . ?
C18 O5 1.396(4) . ?
C19 C20 1.390(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(5) . ?
C21 N7 1.446(4) . ?
C22 C23 1.385(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 N7 1.327(4) . ?
C24 N5 1.328(4) . ?
C24 H24 0.9300 . ?
C25 N6 1.326(4) . ?
C25 N5 1.360(4) . ?
C25 H25 0.9300 . ?
N3 N4 1.365(4) . ?
N6 N7 1.373(4) . ?
O6 H6A 0.810(19) . ?
O6 H6B 0.808(18) . ?

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
O1B Zn1 O4 112.4(4) . 4_575 ?
O1A Zn1 O4 121.4(8) . 4_575 ?
O1A Zn1 N5 99.2(8) . 4_666 ?
O4 Zn1 N5 119.28(11) 4_575 4_666 ?
O1B Zn1 N2 117.3(4) . . ?
O1A Zn1 N2 116.1(11) . . ?
O4 Zn1 N2 95.86(11) 4_575 . ?
N5 Zn1 N2 104.88(12) 4_666 . ?
C6 C1 C2 119.9(3) . . ?
C6 C1 C7A 122.6(11) . . ?
C2 C1 C7A 116.7(11) . . ?
C6 C1 C7B 118.9(5) . . ?
C2 C1 C7B 121.2(5) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 C8 117.8(3) . . ?
C2 C3 C8 122.2(3) . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 C9 118.3(3) . . ?
C6 C5 C9 121.5(3) . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
O2A C7A O1A 119(4) . . ?
O2A C7A C1 126(3) . . ?
O1A C7A C1 112(3) . . ?
C7A O1A Zn1 122(3) . . ?
O2B C7B O1B 128.4(17) . . ?
O2B C7B C1 118.2(13) . . ?
O1B C7B C1 112.8(11) . . ?
C7B O1B Zn1 123.5(14) . . ?
O3 C8 O4 123.5(3) . . ?
O3 C8 C3 119.4(3) . . ?
O4 C8 C3 117.1(3) . . ?
N1 C9 C5 176.8(4) . . ?
C11 C10 C15 121.4(3) . . ?
C11 C10 N4 119.8(3) . . ?
C15 C10 N4 118.8(3) . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 O5 116.8(3) . . ?
C14 C13 O5 122.0(3) . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C10 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C10 C15 H15 120.5 . . ?
N4 C16 N2 109.7(3) . . ?
N4 C16 H16 125.1 . . ?
N2 C16 H16 125.1 . . ?
N3 C17 N2 114.8(3) . . ?
N3 C17 H17 122.6 . . ?
N2 C17 H17 122.6 . . ?
C19 C18 C23 121.7(3) . . ?
C19 C18 O5 117.2(3) . . ?
C23 C18 O5 121.1(3) . . ?
C18 C19 C20 119.5(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C22 C21 C20 121.8(3) . . ?
C22 C21 N7 118.5(3) . . ?
C20 C21 N7 119.7(3) . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C18 118.5(3) . . ?
C22 C23 H23 120.7 . . ?
C18 C23 H23 120.7 . . ?
N7 C24 N5 109.6(3) . . ?
N7 C24 H24 125.2 . . ?
N5 C24 H24 125.2 . . ?
N6 C25 N5 114.9(3) . . ?
N6 C25 H25 122.6 . . ?
N5 C25 H25 122.6 . . ?
C16 N2 C17 102.7(3) . . ?
C16 N2 Zn1 124.9(2) . . ?
C17 N2 Zn1 131.8(2) . . ?
C17 N3 N4 102.4(3) . . ?
C16 N4 N3 110.4(3) . . ?
C16 N4 C10 128.9(3) . . ?
N3 N4 C10 120.7(3) . . ?
C24 N5 C25 103.3(3) . . ?
C24 N5 Zn1 123.1(2) . 4_465 ?
C25 N5 Zn1 133.2(2) . 4_465 ?
C25 N6 N7 101.3(3) . . ?
C24 N7 N6 111.0(3) . . ?
C24 N7 C21 127.8(3) . . ?
N6 N7 C21 121.2(3) . . ?
C8 O4 Zn1 103.3(2) . 4_576 ?
C13 O5 C18 117.2(3) . . ?
H6A O6 H6B 107(4) . . ?

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
C6 C1 C2 C3 1.8(5) . . . . ?
C7A C1 C2 C3 -168.6(19) . . . . ?
C7B C1 C2 C3 179.5(9) . . . . ?
C1 C2 C3 C4 -2.5(5) . . . . ?
C1 C2 C3 C8 175.0(3) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C8 C3 C4 C5 -176.2(3) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C3 C4 C5 C9 178.2(3) . . . . ?
C2 C1 C6 C5 -0.1(5) . . . . ?
C7A C1 C6 C5 170(2) . . . . ?
C7B C1 C6 C5 -177.8(8) . . . . ?
C4 C5 C6 C1 -1.0(5) . . . . ?
C9 C5 C6 C1 -178.8(3) . . . . ?
C6 C1 C7A O2A 167(3) . . . . ?
C2 C1 C7A O2A -22(5) . . . . ?
C6 C1 C7A O1A 8(4) . . . . ?
C2 C1 C7A O1A 178(2) . . . . ?
O2A C7A O1A Zn1 27(5) . . . . ?
C1 C7A O1A Zn1 -172(2) . . . . ?
C6 C1 C7B O2B 155.4(9) . . . . ?
C2 C1 C7B O2B -22.3(15) . . . . ?
C6 C1 C7B O1B -32.5(19) . . . . ?
C2 C1 C7B O1B 149.8(12) . . . . ?
O2B C7B O1B Zn1 -7(2) . . . . ?
C1 C7B O1B Zn1 -177.8(6) . . . . ?
C4 C3 C8 O3 18.2(5) . . . . ?
C2 C3 C8 O3 -159.4(3) . . . . ?
C4 C3 C8 O4 -161.1(3) . . . . ?
C2 C3 C8 O4 21.4(5) . . . . ?
C15 C10 C11 C12 -2.1(5) . . . . ?
N4 C10 C11 C12 178.3(3) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C11 C12 C13 C14 1.7(5) . . . . ?
C11 C12 C13 O5 178.7(3) . . . . ?
C12 C13 C14 C15 -2.7(5) . . . . ?
O5 C13 C14 C15 -179.6(3) . . . . ?
C13 C14 C15 C10 1.3(5) . . . . ?
C11 C10 C15 C14 1.1(5) . . . . ?
N4 C10 C15 C14 -179.3(3) . . . . ?
C23 C18 C19 C20 4.1(5) . . . . ?
O5 C18 C19 C20 -178.1(3) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C19 C20 C21 C22 -3.2(5) . . . . ?
C19 C20 C21 N7 175.8(3) . . . . ?
C20 C21 C22 C23 3.0(5) . . . . ?
N7 C21 C22 C23 -176.0(3) . . . . ?
C21 C22 C23 C18 0.8(5) . . . . ?
C19 C18 C23 C22 -4.3(5) . . . . ?
O5 C18 C23 C22 178.0(3) . . . . ?
N4 C16 N2 C17 0.9(4) . . . . ?
N4 C16 N2 Zn1 -171.3(2) . . . . ?
N3 C17 N2 C16 0.3(4) . . . . ?
N3 C17 N2 Zn1 171.8(3) . . . . ?
N2 C17 N3 N4 -1.3(4) . . . . ?
N2 C16 N4 N3 -1.8(4) . . . . ?
N2 C16 N4 C10 179.8(3) . . . . ?
C17 N3 N4 C16 1.9(4) . . . . ?
C17 N3 N4 C10 -179.7(3) . . . . ?
C11 C10 N4 C16 -19.8(5) . . . . ?
C15 C10 N4 C16 160.6(3) . . . . ?
C11 C10 N4 N3 162.0(3) . . . . ?
C15 C10 N4 N3 -17.6(5) . . . . ?
N7 C24 N5 C25 -0.1(4) . . . . ?
N7 C24 N5 Zn1 174.1(2) . . . 4_465 ?
N6 C25 N5 C24 0.2(4) . . . . ?
N6 C25 N5 Zn1 -173.1(2) . . . 4_465 ?
N5 C25 N6 N7 -0.3(4) . . . . ?
N5 C24 N7 N6 -0.1(4) . . . . ?
N5 C24 N7 C21 178.4(3) . . . . ?
C25 N6 N7 C24 0.2(4) . . . . ?
C25 N6 N7 C21 -178.4(3) . . . . ?
C22 C21 N7 C24 45.6(5) . . . . ?
C20 C21 N7 C24 -133.5(4) . . . . ?
C22 C21 N7 N6 -136.1(3) . . . . ?
C20 C21 N7 N6 44.9(4) . . . . ?
O3 C8 O4 Zn1 -3.4(4) . . . 4_576 ?
C3 C8 O4 Zn1 175.8(2) . . . 4_576 ?
C12 C13 O5 C18 147.4(3) . . . . ?
C14 C13 O5 C18 -35.6(4) . . . . ?
C19 C18 O5 C13 139.4(3) . . . . ?
C23 C18 O5 C13 -42.8(4) . . . . ?

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2071211'
loop_
_audit_author_name
_audit_author_address
'Tzuoo-Tsair Luo'
;National Taipei University of Technology
Taiwan
;
_audit_update_record             
;
2021-06-12 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H17 N7 O8 Zn'
_chemical_formula_weight         596.81

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2333(5)
_cell_length_b                   9.6810(7)
_cell_length_c                   17.5939(12)
_cell_angle_alpha                98.331(2)
_cell_angle_beta                 98.781(2)
_cell_angle_gamma                103.468(2)
_cell_volume                     1163.04(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9728
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.11

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    1.125
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.759
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9554
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30702
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         27.172
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5172
_reflns_number_gt                4373
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+0.5790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5172
_refine_ls_number_parameters     367
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.24759(4) 0.19604(3) 0.95353(2) 0.01217(9) Uani 1 1 d . . . . .
C1 C 0.0544(3) 0.5324(2) 0.87994(13) 0.0112(5) Uani 1 1 d . . . . .
C2 C 0.0996(3) 0.6825(2) 0.90171(13) 0.0118(5) Uani 1 1 d . . . . .
H2 H 0.169461 0.727174 0.951557 0.014 Uiso 1 1 calc R U . . .
C3 C 0.0406(3) 0.7659(2) 0.84928(13) 0.0117(5) Uani 1 1 d . . . . .
C4 C -0.0659(3) 0.6997(2) 0.77466(13) 0.0120(5) Uani 1 1 d . . . . .
H4 H -0.104844 0.754380 0.738986 0.014 Uiso 1 1 calc R U . . .
C5 C -0.1118(3) 0.5507(2) 0.75525(13) 0.0121(5) Uani 1 1 d . . . . .
C6 C -0.0529(3) 0.4656(2) 0.80593(14) 0.0125(5) Uani 1 1 d . . . . .
H6 H -0.084620 0.365547 0.790725 0.015 Uiso 1 1 calc R U . . .
C7 C 0.1338(3) 0.4425(2) 0.93361(13) 0.0120(5) Uani 1 1 d . . . . .
C8 C 0.0968(3) 0.9290(2) 0.87077(14) 0.0123(5) Uani 1 1 d . . . . .
C9 C 0.6194(3) 0.4227(2) 1.26042(13) 0.0118(5) Uani 1 1 d . . . . .
C10 C 0.7081(3) 0.3649(3) 1.31937(14) 0.0161(5) Uani 1 1 d . . . . .
H10 H 0.700371 0.266461 1.311940 0.019 Uiso 1 1 calc R U . . .
C11 C 0.8083(3) 0.4549(3) 1.38927(14) 0.0168(5) Uani 1 1 d . . . . .
H11 H 0.868396 0.417558 1.429101 0.020 Uiso 1 1 calc R U . . .
C12 C 0.8178(3) 0.6003(3) 1.39914(14) 0.0149(5) Uani 1 1 d . . . . .
C13 C 0.7307(4) 0.6582(3) 1.34017(14) 0.0170(5) Uani 1 1 d . . . . .
H13 H 0.739788 0.756776 1.347583 0.020 Uiso 1 1 calc R U . . .
C14 C 0.6306(3) 0.5693(3) 1.27048(14) 0.0161(5) Uani 1 1 d . . . . .
H14 H 0.571298 0.607231 1.230711 0.019 Uiso 1 1 calc R U . . .
C15 C 0.4419(3) 0.3578(2) 1.12077(13) 0.0121(5) Uani 1 1 d . . . . .
H15 H 0.449172 0.450228 1.110470 0.014 Uiso 1 1 calc R U . . .
C16 C 0.3846(4) 0.1316(3) 1.11148(14) 0.0161(5) Uani 1 1 d . . . . .
H16 H 0.340389 0.033319 1.090307 0.019 Uiso 1 1 calc R U . . .
C17 C 0.6877(3) 0.9346(2) 1.61880(14) 0.0153(5) Uani 1 1 d . . . . .
C18 C 0.5635(4) 0.8293(3) 1.55928(14) 0.0177(5) Uani 1 1 d . . . . .
H18 H 0.430107 0.813727 1.554764 0.021 Uiso 1 1 calc R U . . .
C19 C 0.6378(4) 0.7471(3) 1.50637(14) 0.0178(5) Uani 1 1 d . . . . .
H19 H 0.555114 0.675606 1.466614 0.021 Uiso 1 1 calc R U . . .
C20 C 0.8362(3) 0.7728(3) 1.51359(13) 0.0143(5) Uani 1 1 d . . . . .
C21 C 0.9614(4) 0.8826(3) 1.57106(14) 0.0186(5) Uani 1 1 d . . . . .
H21 H 1.094643 0.901617 1.574054 0.022 Uiso 1 1 calc R U . . .
C22 C 0.8860(4) 0.9631(3) 1.62358(15) 0.0200(5) Uani 1 1 d . . . . .
H22 H 0.968680 1.036606 1.662284 0.024 Uiso 1 1 calc R U . . .
C23 C 0.7007(4) 1.0861(2) 1.74877(14) 0.0155(5) Uani 1 1 d . . . . .
H23 H 0.832529 1.104794 1.768803 0.019 Uiso 1 1 calc R U . . .
C24 C 0.4040(4) 1.0740(3) 1.73445(14) 0.0176(5) Uani 1 1 d . . . . .
H24 H 0.285852 1.085025 1.745348 0.021 Uiso 1 1 calc R U . . .
N1 N 0.3580(3) 0.2358(2) 1.06999(11) 0.0129(4) Uani 1 1 d . . . . .
N2 N 0.5143(3) 0.3277(2) 1.18884(11) 0.0114(4) Uani 1 1 d . . . . .
N3 N 0.4776(3) 0.1814(2) 1.18378(12) 0.0171(4) Uani 1 1 d . . . . .
N4 N 0.5740(3) 1.1304(2) 1.78644(12) 0.0169(4) Uani 1 1 d . . . . .
N5 N 0.6109(3) 1.0100(2) 1.67734(12) 0.0156(4) Uani 1 1 d . . . . .
N6 N 0.4208(3) 1.0020(2) 1.66687(12) 0.0199(5) Uani 1 1 d . . . . .
N7 N -0.2186(3) 0.4784(2) 0.67551(12) 0.0150(4) Uani 1 1 d . . . . .
O1 O 0.0767(2) 0.30510(17) 0.90960(10) 0.0165(4) Uani 1 1 d . . . . .
O2 O 0.2533(2) 0.50202(17) 0.99457(9) 0.0166(4) Uani 1 1 d . . . . .
O3 O 0.1797(2) 0.98458(17) 0.94182(10) 0.0189(4) Uani 1 1 d . . . . .
O4 O 0.0629(2) 1.00098(17) 0.82026(10) 0.0177(4) Uani 1 1 d . . . . .
O5 O -0.2722(3) 0.55389(19) 0.63101(10) 0.0232(4) Uani 1 1 d . . . . .
O6 O -0.2476(3) 0.34690(18) 0.65802(10) 0.0212(4) Uani 1 1 d . . . . .
O7 O 0.9260(2) 0.68848(18) 1.46858(9) 0.0181(4) Uani 1 1 d . . . . .
O8 O 0.4920(3) 0.2690(2) 0.91508(11) 0.0226(4) Uani 1 1 d D . . . .
H8A H 0.542(3) 0.228(3) 0.8831(12) 0.034 Uiso 1 1 d D U . . .
H8B H 0.583(2) 0.327(2) 0.9456(12) 0.034 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9476(16) . ?
Zn1 O3 1.9629(16) 1_545 ?
Zn1 O8 2.0007(18) . ?
Zn1 N1 2.0280(19) . ?
C1 C6 1.389(3) . ?
C1 C2 1.394(3) . ?
C1 C7 1.511(3) . ?
C2 C3 1.393(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(3) . ?
C3 C8 1.510(3) . ?
C4 C5 1.381(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(3) . ?
C5 N7 1.479(3) . ?
C6 H6 0.9300 . ?
C7 O2 1.239(3) . ?
C7 O1 1.283(3) . ?
C8 O4 1.236(3) . ?
C8 O3 1.280(3) . ?
C9 C14 1.386(3) . ?
C9 C10 1.390(3) . ?
C9 N2 1.434(3) . ?
C10 C11 1.386(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(3) . ?
C12 O7 1.389(3) . ?
C13 C14 1.379(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N1 1.325(3) . ?
C15 N2 1.332(3) . ?
C15 H15 0.9300 . ?
C16 N3 1.309(3) . ?
C16 N1 1.360(3) . ?
C16 H16 0.9300 . ?
C17 C22 1.383(3) . ?
C17 C18 1.386(3) . ?
C17 N5 1.431(3) . ?
C18 C19 1.388(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(3) . ?
C19 H19 0.9300 . ?
C20 O7 1.390(3) . ?
C20 C21 1.390(3) . ?
C21 C22 1.378(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N4 1.323(3) . ?
C23 N5 1.343(3) . ?
C23 H23 0.9300 . ?
C24 N6 1.326(3) . ?
C24 N4 1.359(3) . ?
C24 H24 0.9300 . ?
N2 N3 1.366(3) . ?
N5 N6 1.341(3) . ?
N7 O6 1.225(3) . ?
N7 O5 1.226(3) . ?
O8 H8A 0.819(2) . ?
O8 H8B 0.819(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 124.37(7) . 1_545 ?
O1 Zn1 O8 103.12(8) . . ?
O3 Zn1 O8 111.29(8) 1_545 . ?
O1 Zn1 N1 121.07(7) . . ?
O3 Zn1 N1 95.48(7) 1_545 . ?
O8 Zn1 N1 99.00(8) . . ?
C6 C1 C2 119.7(2) . . ?
C6 C1 C7 119.5(2) . . ?
C2 C1 C7 120.7(2) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 C8 120.9(2) . . ?
C4 C3 C8 118.8(2) . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 122.8(2) . . ?
C4 C5 N7 119.1(2) . . ?
C6 C5 N7 118.1(2) . . ?
C5 C6 C1 118.8(2) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
O2 C7 O1 124.0(2) . . ?
O2 C7 C1 120.3(2) . . ?
O1 C7 C1 115.7(2) . . ?
O4 C8 O3 123.7(2) . . ?
O4 C8 C3 119.6(2) . . ?
O3 C8 C3 116.7(2) . . ?
C14 C9 C10 120.9(2) . . ?
C14 C9 N2 120.3(2) . . ?
C10 C9 N2 118.8(2) . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 119.3(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 121.2(2) . . ?
C11 C12 O7 117.8(2) . . ?
C13 C12 O7 120.9(2) . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 119.2(2) . . ?
C13 C14 H14 120.4 . . ?
C9 C14 H14 120.4 . . ?
N1 C15 N2 109.6(2) . . ?
N1 C15 H15 125.2 . . ?
N2 C15 H15 125.2 . . ?
N3 C16 N1 114.2(2) . . ?
N3 C16 H16 122.9 . . ?
N1 C16 H16 122.9 . . ?
C22 C17 C18 120.2(2) . . ?
C22 C17 N5 119.9(2) . . ?
C18 C17 N5 119.9(2) . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.1(2) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 O7 123.8(2) . . ?
C19 C20 C21 121.0(2) . . ?
O7 C20 C21 115.1(2) . . ?
C22 C21 C20 119.4(2) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C17 120.1(2) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
N4 C23 N5 110.0(2) . . ?
N4 C23 H23 125.0 . . ?
N5 C23 H23 125.0 . . ?
N6 C24 N4 114.3(2) . . ?
N6 C24 H24 122.8 . . ?
N4 C24 H24 122.8 . . ?
C15 N1 C16 103.50(19) . . ?
C15 N1 Zn1 131.99(16) . . ?
C16 N1 Zn1 123.95(15) . . ?
C15 N2 N3 109.90(18) . . ?
C15 N2 C9 130.2(2) . . ?
N3 N2 C9 119.94(18) . . ?
C16 N3 N2 102.78(19) . . ?
C23 N4 C24 102.8(2) . . ?
N6 N5 C23 110.08(19) . . ?
N6 N5 C17 120.4(2) . . ?
C23 N5 C17 129.3(2) . . ?
C24 N6 N5 102.8(2) . . ?
O6 N7 O5 124.1(2) . . ?
O6 N7 C5 117.97(19) . . ?
O5 N7 C5 117.90(19) . . ?
C7 O1 Zn1 115.13(14) . . ?
C8 O3 Zn1 108.75(14) . 1_565 ?
C12 O7 C20 118.47(18) . . ?
Zn1 O8 H8A 129.9(19) . . ?
Zn1 O8 H8B 118.6(18) . . ?
H8A O8 H8B 104.5(5) . . ?

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
C6 C1 C2 C3 -1.1(3) . . . . ?
C7 C1 C2 C3 174.2(2) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 C2 C3 C8 -177.0(2) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C8 C3 C4 C5 178.4(2) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C3 C4 C5 N7 -177.85(19) . . . . ?
C4 C5 C6 C1 1.0(3) . . . . ?
N7 C5 C6 C1 177.40(19) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
C7 C1 C6 C5 -175.1(2) . . . . ?
C6 C1 C7 O2 169.1(2) . . . . ?
C2 C1 C7 O2 -6.3(3) . . . . ?
C6 C1 C7 O1 -7.6(3) . . . . ?
C2 C1 C7 O1 177.0(2) . . . . ?
C2 C3 C8 O4 171.4(2) . . . . ?
C4 C3 C8 O4 -6.3(3) . . . . ?
C2 C3 C8 O3 -8.2(3) . . . . ?
C4 C3 C8 O3 174.2(2) . . . . ?
C14 C9 C10 C11 0.3(4) . . . . ?
N2 C9 C10 C11 -179.2(2) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C10 C11 C12 O7 -177.4(2) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
O7 C12 C13 C14 177.4(2) . . . . ?
C12 C13 C14 C9 -0.3(4) . . . . ?
C10 C9 C14 C13 -0.3(4) . . . . ?
N2 C9 C14 C13 179.3(2) . . . . ?
C22 C17 C18 C19 3.1(4) . . . . ?
N5 C17 C18 C19 -174.3(2) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
C18 C19 C20 O7 173.8(2) . . . . ?
C18 C19 C20 C21 -2.3(4) . . . . ?
C19 C20 C21 C22 2.6(4) . . . . ?
O7 C20 C21 C22 -173.8(2) . . . . ?
C20 C21 C22 C17 -0.1(4) . . . . ?
C18 C17 C22 C21 -2.7(4) . . . . ?
N5 C17 C22 C21 174.7(2) . . . . ?
N2 C15 N1 C16 -0.1(3) . . . . ?
N2 C15 N1 Zn1 -171.50(15) . . . . ?
N3 C16 N1 C15 0.3(3) . . . . ?
N3 C16 N1 Zn1 172.63(16) . . . . ?
N1 C15 N2 N3 -0.2(3) . . . . ?
N1 C15 N2 C9 179.0(2) . . . . ?
C14 C9 N2 C15 11.3(4) . . . . ?
C10 C9 N2 C15 -169.2(2) . . . . ?
C14 C9 N2 N3 -169.6(2) . . . . ?
C10 C9 N2 N3 10.0(3) . . . . ?
N1 C16 N3 N2 -0.4(3) . . . . ?
C15 N2 N3 C16 0.3(2) . . . . ?
C9 N2 N3 C16 -179.0(2) . . . . ?
N5 C23 N4 C24 1.3(3) . . . . ?
N6 C24 N4 C23 -1.9(3) . . . . ?
N4 C23 N5 N6 -0.5(3) . . . . ?
N4 C23 N5 C17 -175.8(2) . . . . ?
C22 C17 N5 N6 168.8(2) . . . . ?
C18 C17 N5 N6 -13.7(3) . . . . ?
C22 C17 N5 C23 -16.3(4) . . . . ?
C18 C17 N5 C23 161.1(2) . . . . ?
N4 C24 N6 N5 1.6(3) . . . . ?
C23 N5 N6 C24 -0.7(3) . . . . ?
C17 N5 N6 C24 175.1(2) . . . . ?
C4 C5 N7 O6 175.7(2) . . . . ?
C6 C5 N7 O6 -0.9(3) . . . . ?
C4 C5 N7 O5 -4.2(3) . . . . ?
C6 C5 N7 O5 179.3(2) . . . . ?
O2 C7 O1 Zn1 -20.0(3) . . . . ?
C1 C7 O1 Zn1 156.61(15) . . . . ?
O4 C8 O3 Zn1 -1.9(3) . . . 1_565 ?
C3 C8 O3 Zn1 177.58(15) . . . 1_565 ?
C11 C12 O7 C20 -124.5(2) . . . . ?
C13 C12 O7 C20 58.8(3) . . . . ?
C19 C20 O7 C12 18.7(3) . . . . ?
C21 C20 O7 C12 -165.0(2) . . . . ?

_refine_diff_density_max         1.684
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2071213'
loop_
_audit_author_name
_audit_author_address
'Tzuoo-Tsair Luo'
;National Taipei University of Technology
Taiwan
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H26 Cd2 N6 O10'
_chemical_formula_weight         903.41

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.8677(11)
_cell_length_b                   25.794(4)
_cell_length_c                   16.371(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.172(4)
_cell_angle_gamma                90
_cell_volume                     3308.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9728
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.11

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.355
_shelx_estimated_absorpt_T_min   0.672
_shelx_estimated_absorpt_T_max   0.802
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9357
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86603
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.478
_diffrn_reflns_theta_max         27.112
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7296
_reflns_number_gt                6679
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+2.5846P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7296
_refine_ls_number_parameters     477
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0448
_refine_ls_wR_factor_gt          0.0433
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.34651(2) 0.08042(2) 0.16146(2) 0.01021(4) Uani 1 1 d . . . . .
Cd2 Cd 0.88537(2) 0.08396(2) 0.07792(2) 0.00979(4) Uani 1 1 d . . . . .
C1 C 1.0367(2) -0.06993(6) 0.18372(10) 0.0130(3) Uani 1 1 d . . . . .
C2 C 0.8807(2) -0.09637(7) 0.16687(10) 0.0154(3) Uani 1 1 d . . . . .
C3 C 0.8703(3) -0.14746(7) 0.19309(12) 0.0241(4) Uani 1 1 d . . . . .
H3 H 0.768424 -0.165431 0.181866 0.029 Uiso 1 1 calc R U . . .
C5 C 1.0071(3) -0.17238(8) 0.23540(12) 0.0291(5) Uani 1 1 d . . . . .
H5 H 0.996544 -0.206562 0.252290 0.035 Uiso 1 1 calc R U . . .
C6 C 1.1593(3) -0.14620(8) 0.25241(12) 0.0261(4) Uani 1 1 d . . . . .
H6 H 1.251172 -0.162452 0.281630 0.031 Uiso 1 1 calc R U . . .
C7 C 1.0628(2) -0.01403(6) 0.16070(9) 0.0118(3) Uani 1 1 d . . . . .
C8 C 0.7305(2) -0.07372(7) 0.11491(10) 0.0155(3) Uani 1 1 d . . . . .
H8A H 0.709543 -0.038780 0.133465 0.019 Uiso 1 1 calc R U . . .
H8B H 0.629628 -0.094302 0.121824 0.019 Uiso 1 1 calc R U . . .
C9 C 0.7613(2) -0.07236(6) 0.02438(10) 0.0122(3) Uani 1 1 d . . . . .
C10 C 0.8809(2) 0.20854(7) 0.21415(11) 0.0149(3) Uani 1 1 d . . . . .
C11 C 0.7249(2) 0.20334(6) 0.16594(11) 0.0144(3) Uani 1 1 d . . . . .
C12 C 0.6625(2) 0.24443(7) 0.11636(11) 0.0186(4) Uani 1 1 d . . . . .
H12 H 0.558095 0.240987 0.085332 0.022 Uiso 1 1 calc R U . . .
C13 C 0.7534(2) 0.29020(7) 0.11263(13) 0.0238(4) Uani 1 1 d . . . . .
H13 H 0.712565 0.316847 0.077947 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9059(2) 0.29586(7) 0.16115(13) 0.0258(4) Uani 1 1 d . . . . .
H14 H 0.966779 0.326710 0.159870 0.031 Uiso 1 1 calc R U . . .
C15 C 0.9679(2) 0.25572(7) 0.21154(12) 0.0206(4) Uani 1 1 d . . . . .
H15 H 1.069602 0.260239 0.244356 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6164(2) 0.15532(7) 0.16559(10) 0.0139(3) Uani 1 1 d . . . . .
C17 C 0.9579(2) 0.16640(7) 0.26976(10) 0.0150(3) Uani 1 1 d . . . . .
H17A H 0.867034 0.143720 0.284390 0.018 Uiso 1 1 calc R U . . .
H17B H 1.008650 0.182245 0.319878 0.018 Uiso 1 1 calc R U . . .
C18 C 1.0929(2) 0.13367(6) 0.23299(10) 0.0121(3) Uani 1 1 d . . . . .
C19 C 1.7713(2) -0.03931(6) 0.40570(10) 0.0135(3) Uani 1 1 d . . . . .
C20 C 1.9374(2) -0.03492(7) 0.38442(11) 0.0171(4) Uani 1 1 d . . . . .
H20 H 1.959367 -0.019534 0.335088 0.020 Uiso 1 1 calc R U . . .
C21 C 2.0708(2) -0.05383(7) 0.43779(11) 0.0172(4) Uani 1 1 d . . . . .
H21 H 2.182960 -0.051228 0.424485 0.021 Uiso 1 1 calc R U . . .
C22 C 2.0349(2) -0.07648(6) 0.51064(10) 0.0151(3) Uani 1 1 d . . . . .
C23 C 1.8694(2) -0.08303(7) 0.53043(11) 0.0168(4) Uani 1 1 d . . . . .
H23 H 1.847538 -0.099834 0.578647 0.020 Uiso 1 1 calc R U . . .
C24 C 1.7356(2) -0.06414(7) 0.47729(11) 0.0171(4) Uani 1 1 d . . . . .
H24 H 1.623291 -0.068135 0.489700 0.020 Uiso 1 1 calc R U . . .
C25 C 1.6378(2) 0.01211(6) 0.28604(10) 0.0122(3) Uani 1 1 d . . . . .
H25 H 1.733757 0.017830 0.258020 0.015 Uiso 1 1 calc R U . . .
C26 C 1.3879(2) 0.01211(7) 0.32352(10) 0.0162(3) Uani 1 1 d . . . . .
H26 H 1.272119 0.019164 0.324064 0.019 Uiso 1 1 calc R U . . .
C27 C 2.4608(2) -0.22070(7) 0.54577(11) 0.0156(3) Uani 1 1 d . . . . .
C28 C 2.3203(2) -0.21269(7) 0.48949(12) 0.0215(4) Uani 1 1 d . . . . .
H28 H 2.293581 -0.236687 0.447910 0.026 Uiso 1 1 calc R U . . .
C29 C 2.2198(2) -0.16891(7) 0.49534(11) 0.0200(4) Uani 1 1 d . . . . .
H29 H 2.124351 -0.163621 0.458496 0.024 Uiso 1 1 calc R U . . .
C30 C 2.2635(2) -0.13315(6) 0.55679(10) 0.0135(3) Uani 1 1 d . . . . .
C31 C 2.4062(2) -0.14077(7) 0.61206(11) 0.0171(4) Uani 1 1 d . . . . .
H31 H 2.435380 -0.116185 0.652469 0.020 Uiso 1 1 calc R U . . .
C32 C 2.5047(2) -0.18479(7) 0.60702(11) 0.0173(4) Uani 1 1 d . . . . .
H32 H 2.599339 -0.190265 0.644292 0.021 Uiso 1 1 calc R U . . .
C33 C 2.5207(2) -0.30882(7) 0.49551(11) 0.0171(4) Uani 1 1 d . . . . .
H33 H 2.418368 -0.313919 0.463425 0.021 Uiso 1 1 calc R U . . .
C34 C 2.7649(2) -0.31814(7) 0.55614(11) 0.0208(4) Uani 1 1 d . . . . .
H34 H 2.869341 -0.333037 0.573921 0.025 Uiso 1 1 calc R U . . .
C037 C 1.1743(2) -0.09558(7) 0.22567(11) 0.0193(4) Uani 1 1 d . . . . .
H037 H 1.277946 -0.078385 0.235864 0.023 Uiso 1 1 calc R U . . .
N1 N 1.48304(17) 0.03034(5) 0.26403(8) 0.0127(3) Uani 1 1 d . . . . .
N2 N 1.63479(17) -0.01594(5) 0.35509(8) 0.0129(3) Uani 1 1 d . . . . .
N3 N 1.47302(18) -0.01617(6) 0.37990(9) 0.0174(3) Uani 1 1 d . . . . .
N4 N 2.64778(19) -0.34262(6) 0.50392(9) 0.0158(3) Uani 1 1 d . . . . .
N5 N 2.56060(18) -0.26651(6) 0.53964(9) 0.0160(3) Uani 1 1 d . . . . .
N6 N 2.7199(2) -0.27168(6) 0.57991(10) 0.0223(3) Uani 1 1 d . . . . .
O1 O 1.20935(14) -0.00092(4) 0.14304(7) 0.0133(2) Uani 1 1 d . . . . .
O2 O 0.93874(15) 0.01678(4) 0.16479(7) 0.0139(2) Uani 1 1 d . . . . .
O3 O 0.63034(15) -0.07928(5) -0.02622(7) 0.0146(2) Uani 1 1 d . . . . .
O4 O 0.90878(14) -0.06421(5) 0.00623(7) 0.0150(2) Uani 1 1 d . . . . .
O5 O 1.09075(14) 0.13037(4) 0.15500(7) 0.0121(2) Uani 1 1 d . . . . .
O6 O 1.20155(15) 0.11074(5) 0.27942(7) 0.0177(3) Uani 1 1 d . . . . .
O7 O 0.68170(15) 0.11046(4) 0.16069(7) 0.0149(2) Uani 1 1 d . . . . .
O8 O 0.45941(15) 0.16208(5) 0.16972(8) 0.0191(3) Uani 1 1 d . . . . .
O9 O 2.16878(16) -0.08930(5) 0.56939(7) 0.0169(3) Uani 1 1 d . . . . .
O10 O 0.68069(16) 0.04124(5) 0.00068(8) 0.0167(3) Uani 1 1 d D . . . .
H10A H 0.584(3) 0.0523(10) -0.0030(16) 0.042(8) Uiso 1 1 d D . . . .
H10B H 0.700(3) 0.0333(10) -0.0461(12) 0.038(7) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.2379(12) 3_755 ?
Cd1 O8 2.2851(13) 1_655 ?
Cd1 N1 2.3059(14) . ?
Cd1 O1 2.3663(12) . ?
Cd1 O5 2.3836(11) . ?
Cd1 O6 2.4575(12) . ?
Cd2 O10 2.2448(12) . ?
Cd2 O2 2.2569(12) . ?
Cd2 O4 2.2764(12) 3_755 ?
Cd2 O7 2.2941(12) . ?
Cd2 O5 2.2954(11) . ?
Cd2 N4 2.3209(15) 2_855 ?
C1 C037 1.396(2) . ?
C1 C2 1.409(2) . ?
C1 C7 1.509(2) . ?
C2 C3 1.391(3) . ?
C2 C8 1.510(2) . ?
C3 C5 1.384(3) . ?
C3 H3 0.9300 . ?
C5 C6 1.381(3) . ?
C5 H5 0.9300 . ?
C6 C037 1.385(3) . ?
C6 H6 0.9300 . ?
C7 O1 1.260(2) . ?
C7 O2 1.265(2) . ?
C8 C9 1.523(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O4 1.242(2) . ?
C9 O3 1.275(2) . ?
C10 C15 1.399(2) . ?
C10 C11 1.405(2) . ?
C10 C17 1.509(2) . ?
C11 C12 1.397(2) . ?
C11 C16 1.504(2) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O8 1.255(2) . ?
C16 O7 1.271(2) . ?
C17 C18 1.523(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O6 1.241(2) . ?
C18 O5 1.278(2) . ?
C19 C24 1.386(2) . ?
C19 C20 1.387(2) . ?
C19 N2 1.429(2) . ?
C20 C21 1.392(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(3) . ?
C22 O9 1.400(2) . ?
C23 C24 1.392(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N1 1.324(2) . ?
C25 N2 1.344(2) . ?
C25 H25 0.9300 . ?
C26 N3 1.312(2) . ?
C26 N1 1.364(2) . ?
C26 H26 0.9300 . ?
C27 C32 1.386(2) . ?
C27 C28 1.389(2) . ?
C27 N5 1.427(2) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.385(2) . ?
C29 H29 0.9300 . ?
C30 O9 1.380(2) . ?
C30 C31 1.391(2) . ?
C31 C32 1.381(2) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 N4 1.324(2) . ?
C33 N5 1.331(2) . ?
C33 H33 0.9300 . ?
C34 N6 1.318(2) . ?
C34 N4 1.355(2) . ?
C34 H34 0.9300 . ?
C037 H037 0.9300 . ?
N2 N3 1.3705(19) . ?
N5 N6 1.369(2) . ?
O10 H10A 0.812(19) . ?
O10 H10B 0.819(19) . ?

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
O3 Cd1 O8 90.28(4) 3_755 1_655 ?
O3 Cd1 N1 129.71(5) 3_755 . ?
O8 Cd1 N1 108.67(5) 1_655 . ?
O3 Cd1 O1 86.51(4) 3_755 . ?
O8 Cd1 O1 174.39(4) 1_655 . ?
N1 Cd1 O1 76.89(4) . . ?
O3 Cd1 O5 96.14(4) 3_755 . ?
O8 Cd1 O5 80.01(4) 1_655 . ?
N1 Cd1 O5 132.15(4) . . ?
O1 Cd1 O5 95.75(4) . . ?
O3 Cd1 O6 150.06(4) 3_755 . ?
O8 Cd1 O6 82.28(4) 1_655 . ?
N1 Cd1 O6 79.90(5) . . ?
O1 Cd1 O6 98.27(4) . . ?
O5 Cd1 O6 54.06(4) . . ?
O10 Cd2 O2 93.52(5) . . ?
O10 Cd2 O4 93.59(5) . 3_755 ?
O2 Cd2 O4 96.17(4) . 3_755 ?
O10 Cd2 O7 88.58(5) . . ?
O2 Cd2 O7 87.52(4) . . ?
O4 Cd2 O7 175.59(4) 3_755 . ?
O10 Cd2 O5 177.96(4) . . ?
O2 Cd2 O5 88.41(4) . . ?
O4 Cd2 O5 86.87(4) 3_755 . ?
O7 Cd2 O5 90.83(4) . . ?
O10 Cd2 N4 92.16(5) . 2_855 ?
O2 Cd2 N4 174.31(5) . 2_855 ?
O4 Cd2 N4 83.24(5) 3_755 2_855 ?
O7 Cd2 N4 92.85(5) . 2_855 ?
O5 Cd2 N4 85.91(5) . 2_855 ?
C037 C1 C2 119.35(16) . . ?
C037 C1 C7 117.29(15) . . ?
C2 C1 C7 123.33(15) . . ?
C3 C2 C1 118.20(17) . . ?
C3 C2 C8 118.40(16) . . ?
C1 C2 C8 123.13(15) . . ?
C5 C3 C2 121.98(18) . . ?
C5 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C6 C5 C3 119.64(18) . . ?
C6 C5 H5 120.2 . . ?
C3 C5 H5 120.2 . . ?
C5 C6 C037 119.62(18) . . ?
C5 C6 H6 120.2 . . ?
C037 C6 H6 120.2 . . ?
O1 C7 O2 124.75(15) . . ?
O1 C7 C1 117.52(14) . . ?
O2 C7 C1 117.61(14) . . ?
C2 C8 C9 111.84(14) . . ?
C2 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C2 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
O4 C9 O3 125.88(15) . . ?
O4 C9 C8 118.08(15) . . ?
O3 C9 C8 116.04(14) . . ?
C15 C10 C11 118.10(16) . . ?
C15 C10 C17 118.32(16) . . ?
C11 C10 C17 123.57(15) . . ?
C12 C11 C10 119.85(16) . . ?
C12 C11 C16 116.94(15) . . ?
C10 C11 C16 123.20(15) . . ?
C13 C12 C11 121.10(17) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 119.25(18) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 120.21(17) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 121.44(17) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
O8 C16 O7 122.34(16) . . ?
O8 C16 C11 116.50(15) . . ?
O7 C16 C11 121.15(15) . . ?
C10 C17 C18 114.65(14) . . ?
C10 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
C10 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
O6 C18 O5 121.76(15) . . ?
O6 C18 C17 119.24(15) . . ?
O5 C18 C17 119.00(14) . . ?
C24 C19 C20 121.13(16) . . ?
C24 C19 N2 119.10(15) . . ?
C20 C19 N2 119.71(15) . . ?
C19 C20 C21 119.21(16) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 119.29(16) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 121.71(16) . . ?
C21 C22 O9 119.59(16) . . ?
C23 C22 O9 118.48(16) . . ?
C22 C23 C24 119.13(16) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C19 C24 C23 119.40(16) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
N1 C25 N2 109.55(14) . . ?
N1 C25 H25 125.2 . . ?
N2 C25 H25 125.2 . . ?
N3 C26 N1 114.59(15) . . ?
N3 C26 H26 122.7 . . ?
N1 C26 H26 122.7 . . ?
C32 C27 C28 120.79(16) . . ?
C32 C27 N5 120.10(15) . . ?
C28 C27 N5 119.10(15) . . ?
C29 C28 C27 119.98(16) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 119.13(16) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
O9 C30 C29 123.51(15) . . ?
O9 C30 C31 115.70(15) . . ?
C29 C30 C31 120.75(16) . . ?
C32 C31 C30 120.10(16) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 119.23(16) . . ?
C31 C32 H32 120.4 . . ?
C27 C32 H32 120.4 . . ?
N4 C33 N5 110.15(16) . . ?
N4 C33 H33 124.9 . . ?
N5 C33 H33 124.9 . . ?
N6 C34 N4 115.13(16) . . ?
N6 C34 H34 122.4 . . ?
N4 C34 H34 122.4 . . ?
C6 C037 C1 121.18(18) . . ?
C6 C037 H037 119.4 . . ?
C1 C037 H037 119.4 . . ?
C25 N1 C26 103.49(14) . . ?
C25 N1 Cd1 138.89(11) . . ?
C26 N1 Cd1 117.62(11) . . ?
C25 N2 N3 109.80(13) . . ?
C25 N2 C19 130.20(14) . . ?
N3 N2 C19 119.71(13) . . ?
C26 N3 N2 102.57(14) . . ?
C33 N4 C34 102.87(15) . . ?
C33 N4 Cd2 115.64(11) . 2_845 ?
C34 N4 Cd2 141.18(12) . 2_845 ?
C33 N5 N6 110.03(14) . . ?
C33 N5 C27 127.79(15) . . ?
N6 N5 C27 122.16(14) . . ?
C34 N6 N5 101.82(14) . . ?
C7 O1 Cd1 128.68(10) . . ?
C7 O2 Cd2 123.33(10) . . ?
C9 O3 Cd1 120.77(10) . 3_755 ?
C9 O4 Cd2 146.96(11) . 3_755 ?
C18 O5 Cd2 121.95(10) . . ?
C18 O5 Cd1 93.24(9) . . ?
Cd2 O5 Cd1 106.99(5) . . ?
C18 O6 Cd1 90.75(10) . . ?
C16 O7 Cd2 128.04(11) . . ?
C16 O8 Cd1 104.36(11) . 1_455 ?
C30 O9 C22 118.27(13) . . ?
Cd2 O10 H10A 119.4(19) . . ?
Cd2 O10 H10B 117.9(17) . . ?
H10A O10 H10B 105(2) . . ?

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
C037 C1 C2 C3 0.1(2) . . . . ?
C7 C1 C2 C3 -178.20(16) . . . . ?
C037 C1 C2 C8 -173.89(16) . . . . ?
C7 C1 C2 C8 7.8(3) . . . . ?
C1 C2 C3 C5 0.6(3) . . . . ?
C8 C2 C3 C5 174.86(18) . . . . ?
C2 C3 C5 C6 -0.1(3) . . . . ?
C3 C5 C6 C037 -1.1(3) . . . . ?
C037 C1 C7 O1 33.5(2) . . . . ?
C2 C1 C7 O1 -148.19(16) . . . . ?
C037 C1 C7 O2 -142.81(16) . . . . ?
C2 C1 C7 O2 35.5(2) . . . . ?
C3 C2 C8 C9 -101.60(19) . . . . ?
C1 C2 C8 C9 72.3(2) . . . . ?
C2 C8 C9 O4 -34.4(2) . . . . ?
C2 C8 C9 O3 146.32(15) . . . . ?
C15 C10 C11 C12 1.0(2) . . . . ?
C17 C10 C11 C12 179.72(16) . . . . ?
C15 C10 C11 C16 -177.84(16) . . . . ?
C17 C10 C11 C16 0.9(3) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C16 C11 C12 C13 -179.97(16) . . . . ?
C11 C12 C13 C14 -2.3(3) . . . . ?
C12 C13 C14 C15 1.2(3) . . . . ?
C13 C14 C15 C10 0.9(3) . . . . ?
C11 C10 C15 C14 -2.0(3) . . . . ?
C17 C10 C15 C14 179.18(17) . . . . ?
C12 C11 C16 O8 -44.2(2) . . . . ?
C10 C11 C16 O8 134.68(17) . . . . ?
C12 C11 C16 O7 135.29(17) . . . . ?
C10 C11 C16 O7 -45.9(2) . . . . ?
C15 C10 C17 C18 -83.66(19) . . . . ?
C11 C10 C17 C18 97.59(19) . . . . ?
C10 C17 C18 O6 156.15(15) . . . . ?
C10 C17 C18 O5 -24.2(2) . . . . ?
C24 C19 C20 C21 -2.8(3) . . . . ?
N2 C19 C20 C21 174.38(16) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C21 C22 C23 3.0(3) . . . . ?
C20 C21 C22 O9 -171.53(15) . . . . ?
C21 C22 C23 C24 -3.0(3) . . . . ?
O9 C22 C23 C24 171.53(15) . . . . ?
C20 C19 C24 C23 2.8(3) . . . . ?
N2 C19 C24 C23 -174.44(15) . . . . ?
C22 C23 C24 C19 0.1(3) . . . . ?
C32 C27 C28 C29 -1.4(3) . . . . ?
N5 C27 C28 C29 178.79(17) . . . . ?
C27 C28 C29 C30 1.2(3) . . . . ?
C28 C29 C30 O9 -177.77(17) . . . . ?
C28 C29 C30 C31 0.1(3) . . . . ?
O9 C30 C31 C32 176.90(16) . . . . ?
C29 C30 C31 C32 -1.1(3) . . . . ?
C30 C31 C32 C27 0.9(3) . . . . ?
C28 C27 C32 C31 0.4(3) . . . . ?
N5 C27 C32 C31 -179.83(16) . . . . ?
C5 C6 C037 C1 1.8(3) . . . . ?
C2 C1 C037 C6 -1.3(3) . . . . ?
C7 C1 C037 C6 177.10(17) . . . . ?
N2 C25 N1 C26 0.37(18) . . . . ?
N2 C25 N1 Cd1 180.00(12) . . . . ?
N3 C26 N1 C25 -0.4(2) . . . . ?
N3 C26 N1 Cd1 179.87(12) . . . . ?
N1 C25 N2 N3 -0.24(19) . . . . ?
N1 C25 N2 C19 -173.90(15) . . . . ?
C24 C19 N2 C25 176.33(17) . . . . ?
C20 C19 N2 C25 -0.9(3) . . . . ?
C24 C19 N2 N3 3.2(2) . . . . ?
C20 C19 N2 N3 -174.06(16) . . . . ?
N1 C26 N3 N2 0.3(2) . . . . ?
C25 N2 N3 C26 -0.01(18) . . . . ?
C19 N2 N3 C26 174.41(15) . . . . ?
N5 C33 N4 C34 0.5(2) . . . . ?
N5 C33 N4 Cd2 -174.40(11) . . . 2_845 ?
N6 C34 N4 C33 -0.5(2) . . . . ?
N6 C34 N4 Cd2 172.13(14) . . . 2_845 ?
N4 C33 N5 N6 -0.4(2) . . . . ?
N4 C33 N5 C27 178.38(16) . . . . ?
C32 C27 N5 C33 166.56(18) . . . . ?
C28 C27 N5 C33 -13.7(3) . . . . ?
C32 C27 N5 N6 -14.8(3) . . . . ?
C28 C27 N5 N6 164.92(17) . . . . ?
N4 C34 N6 N5 0.3(2) . . . . ?
C33 N5 N6 C34 0.0(2) . . . . ?
C27 N5 N6 C34 -178.81(16) . . . . ?
O2 C7 O1 Cd1 26.4(2) . . . . ?
C1 C7 O1 Cd1 -149.66(11) . . . . ?
O1 C7 O2 Cd2 37.9(2) . . . . ?
C1 C7 O2 Cd2 -146.09(11) . . . . ?
O4 C9 O3 Cd1 2.3(2) . . . 3_755 ?
C8 C9 O3 Cd1 -178.49(10) . . . 3_755 ?
O3 C9 O4 Cd2 -40.0(3) . . . 3_755 ?
C8 C9 O4 Cd2 140.84(16) . . . 3_755 ?
O6 C18 O5 Cd2 107.88(15) . . . . ?
C17 C18 O5 Cd2 -71.80(17) . . . . ?
O6 C18 O5 Cd1 -4.47(16) . . . . ?
C17 C18 O5 Cd1 175.85(13) . . . . ?
O5 C18 O6 Cd1 4.33(16) . . . . ?
C17 C18 O6 Cd1 -176.00(13) . . . . ?
O8 C16 O7 Cd2 136.99(14) . . . . ?
C11 C16 O7 Cd2 -42.4(2) . . . . ?
O7 C16 O8 Cd1 -1.95(19) . . . 1_455 ?
C11 C16 O8 Cd1 177.49(12) . . . 1_455 ?
C29 C30 O9 C22 -9.0(2) . . . . ?
C31 C30 O9 C22 173.04(16) . . . . ?
C21 C22 O9 C30 -77.1(2) . . . . ?
C23 C22 O9 C30 108.28(18) . . . . ?

_refine_diff_density_max         0.372
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.062

