# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

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

data_s
_database_code_depnum_ccdc_archive 'CCDC 1915094'
loop_
_audit_author_name
_audit_author_address
'Jinfang Zhang'
;Jiangnan University
China
;
_audit_update_record             
;
2019-05-09 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H15 Cd3 N6 O13'
_chemical_formula_weight         968.65

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

_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                   9.1768(3)
_cell_length_b                   12.5169(4)
_cell_length_c                   12.8730(4)
_cell_angle_alpha                66.876(2)
_cell_angle_beta                 80.970(2)
_cell_angle_gamma                78.661(2)
_cell_volume                     1328.09(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5728
_cell_measurement_theta_min      2.9149
_cell_measurement_theta_max      26.4864

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.422
_exptl_crystal_F_000             934
_exptl_transmission_factor_min   0.7029
_exptl_transmission_factor_max   0.8620
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.470
_shelx_estimated_absorpt_T_min   0.638
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7029
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9421
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.915
_diffrn_reflns_theta_max         26.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5492
_reflns_number_gt                4107
_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(Bruker AXS Inc., 2015)'
_computing_cell_refinement       'Bruker APEX2(Bruker AXS Inc., 2015)'
_computing_data_reduction        'Bruker APEX2(Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+1.9001P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5492
_refine_ls_number_parameters     615
_refine_ls_number_restraints     709
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.007
_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 0.11232(16) -0.06927(8) 0.39022(6) 0.0136(2) Uani 0.781(4) 1 d . . P . .
Cd1' Cd 0.1782(6) -0.0960(3) 0.3737(3) 0.0146(8) Uani 0.219(4) 1 d . . P . .
O1 O 0.2194(4) 0.1029(4) 0.3021(4) 0.0206(9) Uani 1 1 d . . . . .
Cd2 Cd 0.12778(4) 0.30229(4) 0.29460(4) 0.01745(12) Uani 1 1 d . . . . .
O2 O 0.3947(5) -0.0464(4) 0.3700(5) 0.0366(13) Uani 1 1 d . . . . .
O4 O 0.3364(5) 0.2445(4) 0.0020(4) 0.0307(11) Uani 1 1 d . . . . .
O8 O 0.9149(5) 0.3439(5) 0.0673(4) 0.0433(13) Uani 1 1 d . U . . .
O9 O 0.9703(4) 0.4994(3) -0.2122(3) 0.0182(9) Uani 1 1 d . . . . .
O10 O 1.1169(6) 0.3384(4) -0.2095(4) 0.0358(12) Uani 1 1 d . . . . .
O11 O 0.8244(6) 0.2889(4) -0.2414(4) 0.0357(12) Uani 1 1 d . . . . .
O12 O 0.7866(5) 0.2531(4) -0.3906(4) 0.0311(11) Uani 1 1 d . . . . .
C13 C 0.3569(6) 0.0588(5) 0.3174(5) 0.0153(12) Uani 1 1 d . . . . .
O13 O 0.4285(7) 0.8449(6) 0.1498(6) 0.075(2) Uani 1 1 d . . . . .
H5A H 0.499560 0.827033 0.104307 0.090 Uiso 1 1 d R U . . .
H5C H 0.340095 0.825450 0.187942 0.090 Uiso 1 1 d R U . . .
C14 C 0.4714(6) 0.1393(5) 0.2662(4) 0.0111(11) Uani 1 1 d . . . . .
C15 C 0.5954(6) 0.1265(5) 0.3245(5) 0.0145(12) Uani 1 1 d . . . . .
H15 H 0.606185 0.066232 0.395119 0.017 Uiso 1 1 calc R U . . .
C16 C 0.7006(6) 0.2007(5) 0.2800(5) 0.0124(11) Uani 1 1 d . . . . .
C17 C 0.6884(6) 0.2894(5) 0.1716(5) 0.0132(11) Uani 1 1 d . . . . .
C20 C 0.3281(6) 0.2649(5) 0.0890(5) 0.0173(13) Uani 1 1 d . U . . .
Cd3 Cd 1.10724(4) 0.38632(4) -0.05248(3) 0.01169(11) Uani 1 1 d . . . . .
O3 O 0.2159(4) 0.3273(4) 0.1164(4) 0.0256(10) Uani 1 1 d . . . . .
O5 O 0.8596(5) 0.0966(4) 0.4292(4) 0.0325(12) Uani 1 1 d . . . . .
O7 O 0.7502(5) 0.4775(4) 0.1114(5) 0.0471(14) Uani 1 1 d . U . . .
O6 O 0.8940(4) 0.2770(4) 0.3139(3) 0.0207(9) Uani 1 1 d . . . . .
C18 C 0.5694(6) 0.3015(5) 0.1120(5) 0.0167(12) Uani 1 1 d . . . . .
H18 H 0.562978 0.358590 0.039370 0.020 Uiso 1 1 calc R U . . .
C19 C 0.4594(6) 0.2301(5) 0.1586(4) 0.0126(11) Uani 1 1 d . . . . .
C26 C 0.9253(7) 0.4063(5) -0.4230(5) 0.0205(14) Uani 1 1 d . . . . .
C25 C 1.0803(6) 0.5555(5) -0.4609(5) 0.0194(13) Uani 1 1 d . . . . .
H25 H 1.133315 0.593282 -0.433232 0.023 Uiso 1 1 calc R U . . .
C24 C 1.0101(7) 0.4631(5) -0.3843(5) 0.0186(13) Uani 1 1 d . U . . .
C23 C 1.0311(7) 0.4287(5) -0.2604(5) 0.0221(14) Uani 1 1 d . . . . .
C22 C 0.8273(6) 0.1910(5) 0.3481(5) 0.0128(11) Uani 1 1 d . . . . .
C21 C 0.7954(6) 0.3770(6) 0.1138(5) 0.0205(13) Uani 1 1 d . . . . .
C27 C 0.8419(7) 0.3085(6) -0.3442(5) 0.0244(14) Uani 1 1 d . . . . .
C1A C 0.3770(8) 0.4815(7) 0.2373(8) 0.0231(13) Uani 0.781(4) 1 d D U P A 1
H1A H 0.340737 0.512051 0.166215 0.028 Uiso 0.781(4) 1 calc R U P A 1
N1A N 0.3170(7) 0.3938(6) 0.3179(6) 0.0193(12) Uani 0.781(4) 1 d D U P A 1
C2A C 0.4905(9) 0.5304(7) 0.2527(8) 0.0252(14) Uani 0.781(4) 1 d D U P A 1
H2A H 0.526935 0.594345 0.194901 0.030 Uiso 0.781(4) 1 calc R U P A 1
N2A N 0.3771(7) 0.2375(6) 0.6796(6) 0.0229(14) Uani 0.781(4) 1 d D U P A 1
H2A1 H 0.456772 0.182670 0.698277 0.034 Uiso 0.781(4) 1 d R U P A 1
H2A2 H 0.323725 0.241489 0.742379 0.034 Uiso 0.781(4) 1 d R U P A 1
C3A C 0.5475(9) 0.4814(7) 0.3562(8) 0.0240(14) Uani 0.781(4) 1 d D U P A 1
H3A H 0.625771 0.511120 0.368316 0.029 Uiso 0.781(4) 1 calc R U P A 1
N3A N 0.2884(7) 0.2065(6) 0.6177(5) 0.0147(10) Uani 0.781(4) 1 d D U P A 1
C4A C 0.4897(8) 0.3872(8) 0.4439(7) 0.0204(12) Uani 0.781(4) 1 d D U P A 1
H4A H 0.529033 0.352095 0.513941 0.025 Uiso 0.781(4) 1 calc R U P A 1
N4A N 0.1809(7) 0.2215(6) 0.4731(5) 0.0157(12) Uani 0.781(4) 1 d D U P A 1
C5A C 0.3694(8) 0.3485(7) 0.4209(8) 0.0183(12) Uani 0.781(4) 1 d D U P A 1
N5A N 0.1165(7) 0.1449(6) 0.5683(5) 0.0142(11) Uani 0.781(4) 1 d D U P A 1
C6A C 0.2851(8) 0.2605(7) 0.5036(7) 0.0165(11) Uani 0.781(4) 1 d D U P A 1
N6A N 0.0162(8) 0.0101(6) 0.7784(5) 0.0169(11) Uani 0.781(4) 1 d D U P A 1
C7A C 0.1824(9) 0.1349(7) 0.6556(6) 0.0144(11) Uani 0.781(4) 1 d D U P A 1
C8A C 0.1430(9) 0.0524(7) 0.7687(6) 0.0159(11) Uani 0.781(4) 1 d D U P A 1
C9A C 0.2338(9) 0.0126(7) 0.8575(6) 0.0217(13) Uani 0.781(4) 1 d D U P A 1
H9A H 0.321319 0.043369 0.848739 0.026 Uiso 0.781(4) 1 calc R U P A 1
C10A C 0.1920(9) -0.0732(7) 0.9587(7) 0.0238(14) Uani 0.781(4) 1 d D U P A 1
H10A H 0.251743 -0.102024 1.018742 0.029 Uiso 0.781(4) 1 calc R U P A 1
C11A C 0.0585(9) -0.1164(9) 0.9699(8) 0.0233(14) Uani 0.781(4) 1 d D U P A 1
H11A H 0.026687 -0.173289 1.037480 0.028 Uiso 0.781(4) 1 calc R U P A 1
C12A C -0.0248(9) -0.0718(7) 0.8770(6) 0.0214(12) Uani 0.781(4) 1 d D U P A 1
H12A H -0.113463 -0.100251 0.883689 0.026 Uiso 0.781(4) 1 calc R U P A 1
C1B C 0.385(3) 0.447(2) 0.295(2) 0.0211(16) Uani 0.219(4) 1 d D U P A 2
H1B H 0.354447 0.484403 0.222382 0.025 Uiso 0.219(4) 1 calc R U P A 2
N1B N 0.315(3) 0.360(2) 0.3658(18) 0.0195(17) Uani 0.219(4) 1 d D U P A 2
C2B C 0.501(3) 0.486(2) 0.321(2) 0.0223(18) Uani 0.219(4) 1 d D U P A 2
H2B H 0.547832 0.547030 0.267719 0.027 Uiso 0.219(4) 1 calc R U P A 2
N2B N 0.347(2) 0.142(2) 0.7428(17) 0.018(3) Uani 0.219(4) 1 d D U P A 2
H2B1 H 0.443357 0.135673 0.718436 0.027 Uiso 0.219(4) 1 d R U P A 2
H2B3 H 0.321235 0.207075 0.758770 0.027 Uiso 0.219(4) 1 d R U P A 2
C3B C 0.543(3) 0.428(2) 0.430(2) 0.022(2) Uani 0.219(4) 1 d D U P A 2
H3B H 0.614974 0.454583 0.452628 0.026 Uiso 0.219(4) 1 calc R U P A 2
N3B N 0.258(2) 0.149(2) 0.6578(15) 0.0154(15) Uani 0.219(4) 1 d D U P A 2
C4B C 0.478(2) 0.331(2) 0.506(2) 0.020(2) Uani 0.219(4) 1 d D U P A 2
H4B H 0.514577 0.286767 0.576592 0.024 Uiso 0.219(4) 1 calc R U P A 2
N4B N 0.148(2) 0.200(2) 0.5046(17) 0.0153(17) Uani 0.219(4) 1 d D U P A 2
C5B C 0.356(2) 0.303(2) 0.4725(19) 0.0174(15) Uani 0.219(4) 1 d D U P A 2
N5B N 0.073(2) 0.120(2) 0.5909(15) 0.0150(18) Uani 0.219(4) 1 d D U P A 2
C6B C 0.262(2) 0.217(2) 0.5454(17) 0.0155(15) Uani 0.219(4) 1 d D U P A 2
N6B N -0.062(2) 0.0076(19) 0.7977(15) 0.017(2) Uani 0.219(4) 1 d D U P A 2
C7B C 0.141(2) 0.089(2) 0.6839(15) 0.0151(16) Uani 0.219(4) 1 d D U P A 2
C8B C 0.082(2) 0.015(2) 0.7944(16) 0.0176(17) Uani 0.219(4) 1 d D U P A 2
C9B C 0.168(2) -0.050(2) 0.8852(18) 0.0205(15) Uani 0.219(4) 1 d D U P A 2
H9B H 0.268276 -0.043867 0.879620 0.025 Uiso 0.219(4) 1 calc R U P A 2
C10B C 0.102(3) -0.124(3) 0.983(2) 0.022(2) Uani 0.219(4) 1 d D U P A 2
H10B H 0.157902 -0.172952 1.042226 0.026 Uiso 0.219(4) 1 calc R U P A 2
C11B C -0.054(2) -0.125(2) 0.9916(18) 0.021(2) Uani 0.219(4) 1 d D U P A 2
H11B H -0.103382 -0.166501 1.060002 0.025 Uiso 0.219(4) 1 calc R U P A 2
C12B C -0.130(3) -0.061(2) 0.8959(16) 0.0198(19) Uani 0.219(4) 1 d D U P A 2
H12B H -0.230781 -0.065551 0.899134 0.024 Uiso 0.219(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cd1' 0.677(4) . ?
Cd1 N5B 1.882(19) 2_556 ?
Cd1 O5 2.262(4) 2_656 ?
Cd1 O12 2.304(5) 2_655 ?
Cd1 N6B 2.326(18) 2_556 ?
Cd1 O1 2.336(4) . ?
Cd1 N5A 2.372(6) 2_556 ?
Cd1 N6A 2.419(6) 2_556 ?
Cd1 O2 2.624(5) . ?
Cd1 C7B 2.73(2) 2_556 ?
Cd1' O12 1.859(6) 2_655 ?
Cd1' O2 2.183(6) . ?
Cd1' N5B 2.34(2) 2_556 ?
Cd1' N6B 2.365(18) 2_556 ?
Cd1' O1 2.377(5) . ?
Cd1' O5 2.503(6) 2_656 ?
Cd1' C13 2.596(6) . ?
Cd1' N6A 2.620(7) 2_556 ?
O1 C13 1.286(7) . ?
O1 Cd2 2.440(4) . ?
Cd2 O6 2.192(4) 1_455 ?
Cd2 N4A 2.208(6) . ?
Cd2 O3 2.229(4) . ?
Cd2 O9 2.335(4) 2_665 ?
Cd2 N1A 2.373(6) . ?
Cd2 N1B 2.42(2) . ?
Cd2 N4B 2.514(19) . ?
O2 C13 1.227(7) . ?
O4 C20 1.230(7) . ?
O4 Cd3 2.467(4) 1_455 ?
O8 C21 1.242(8) . ?
O8 Cd3 2.155(5) . ?
O9 C23 1.268(7) . ?
O9 Cd3 2.374(4) . ?
O10 C23 1.248(7) . ?
O10 Cd3 2.308(4) . ?
O11 C27 1.237(8) . ?
O12 C27 1.285(7) . ?
C13 C14 1.494(8) . ?
O13 H5A 0.8622 . ?
O13 H5C 0.9037 . ?
C14 C15 1.409(7) . ?
C14 C19 1.409(7) . ?
C15 C16 1.373(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.405(7) . ?
C16 C22 1.522(7) . ?
C17 C18 1.383(7) . ?
C17 C21 1.507(8) . ?
C20 O3 1.258(7) . ?
C20 C19 1.507(7) . ?
C20 Cd3 2.740(5) 1_455 ?
Cd3 O7 2.178(5) 2_765 ?
Cd3 O3 2.323(4) 1_655 ?
Cd3 C23 2.694(6) . ?
O5 C22 1.251(7) . ?
O7 C21 1.235(8) . ?
O6 C22 1.236(7) . ?
C18 C19 1.386(8) . ?
C18 H18 0.9300 . ?
C26 C25 1.385(8) 2_764 ?
C26 C24 1.405(8) . ?
C26 C27 1.505(9) . ?
C25 C24 1.387(9) . ?
C25 H25 0.9300 . ?
C24 C23 1.514(8) . ?
C1A N1A 1.323(10) . ?
C1A C2A 1.383(10) . ?
C1A H1A 0.9300 . ?
N1A C5A 1.347(10) . ?
C2A C3A 1.368(12) . ?
C2A H2A 0.9300 . ?
N2A N3A 1.421(7) . ?
N2A H2A1 0.8900 . ?
N2A H2A2 0.8900 . ?
C3A C4A 1.400(12) . ?
C3A H3A 0.9300 . ?
N3A C7A 1.355(10) . ?
N3A C6A 1.358(10) . ?
C4A C5A 1.402(10) . ?
C4A H4A 0.9300 . ?
N4A C6A 1.326(9) . ?
N4A N5A 1.357(8) . ?
C5A C6A 1.449(11) . ?
N5A C7A 1.311(8) . ?
N6A C12A 1.336(10) . ?
N6A C8A 1.339(10) . ?
C7A C8A 1.455(11) . ?
C8A C9A 1.392(9) . ?
C9A C10A 1.380(11) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.399(12) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.385(11) . ?
C11A H11A 0.9300 . ?
C12A H12A 0.9300 . ?
C1B N1B 1.312(19) . ?
C1B C2B 1.387(19) . ?
C1B H1B 0.9300 . ?
N1B C5B 1.352(19) . ?
C2B C3B 1.37(2) . ?
C2B H2B 0.9300 . ?
N2B N3B 1.436(16) . ?
N2B H2B1 0.8900 . ?
N2B H2B3 0.8900 . ?
C3B C4B 1.40(2) . ?
C3B H3B 0.9300 . ?
N3B C7B 1.354(19) . ?
N3B C6B 1.359(18) . ?
C4B C5B 1.412(17) . ?
C4B H4B 0.9300 . ?
N4B C6B 1.328(17) . ?
N4B N5B 1.366(18) . ?
C5B C6B 1.450(19) . ?
N5B C7B 1.318(17) . ?
N6B C8B 1.332(19) . ?
N6B C12B 1.355(18) . ?
C7B C8B 1.447(19) . ?
C8B C9B 1.395(18) . ?
C9B C10B 1.36(2) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.41(2) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.388(19) . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cd1' Cd1 N5B 125.1(8) . 2_556 ?
Cd1' Cd1 O5 103.0(3) . 2_656 ?
Cd1' Cd1 O12 42.2(3) . 2_655 ?
O5 Cd1 O12 100.01(17) 2_656 2_655 ?
Cd1' Cd1 N6B 85.0(6) . 2_556 ?
O5 Cd1 N6B 169.6(6) 2_656 2_556 ?
O12 Cd1 N6B 90.3(6) 2_655 2_556 ?
Cd1' Cd1 O1 85.1(3) . . ?
N5B Cd1 O1 139.3(7) 2_556 . ?
O5 Cd1 O1 97.00(15) 2_656 . ?
O12 Cd1 O1 127.01(16) 2_655 . ?
N6B Cd1 O1 77.0(5) 2_556 . ?
Cd1' Cd1 N5A 124.6(3) . 2_556 ?
O5 Cd1 N5A 96.03(19) 2_656 2_556 ?
O12 Cd1 N5A 83.7(2) 2_655 2_556 ?
O1 Cd1 N5A 143.5(2) . 2_556 ?
Cd1' Cd1 N6A 99.8(3) . 2_556 ?
O5 Cd1 N6A 157.1(2) 2_656 2_556 ?
O12 Cd1 N6A 95.06(19) 2_655 2_556 ?
O1 Cd1 N6A 87.5(2) . 2_556 ?
N5A Cd1 N6A 68.4(2) 2_556 2_556 ?
Cd1' Cd1 O2 43.5(3) . . ?
N5B Cd1 O2 167.5(8) 2_556 . ?
O5 Cd1 O2 79.94(17) 2_656 . ?
O12 Cd1 O2 82.18(15) 2_655 . ?
N6B Cd1 O2 102.3(5) 2_556 . ?
O1 Cd1 O2 52.15(14) . . ?
N5A Cd1 O2 164.4(2) 2_556 . ?
N6A Cd1 O2 119.5(2) 2_556 . ?
Cd1' Cd1 C7B 117.8(6) . 2_556 ?
N5B Cd1 C7B 25.6(5) 2_556 2_556 ?
O5 Cd1 C7B 125.3(4) 2_656 2_556 ?
O12 Cd1 C7B 88.7(6) 2_655 2_556 ?
N6B Cd1 C7B 53.7(6) 2_556 2_556 ?
O1 Cd1 C7B 120.0(5) . 2_556 ?
N5A Cd1 C7B 31.0(4) 2_556 2_556 ?
N6A Cd1 C7B 37.5(4) 2_556 2_556 ?
O2 Cd1 C7B 154.5(4) . 2_556 ?
Cd1 Cd1' O12 123.7(3) . 2_655 ?
Cd1 Cd1' O2 124.2(3) . . ?
O12 Cd1' O2 106.7(3) 2_655 . ?
Cd1 Cd1' N5B 41.2(7) . 2_556 ?
O12 Cd1' N5B 84.9(7) 2_655 2_556 ?
O2 Cd1' N5B 164.5(7) . 2_556 ?
Cd1 Cd1' N6B 78.4(6) . 2_556 ?
O12 Cd1' N6B 101.4(6) 2_655 2_556 ?
O2 Cd1' N6B 116.0(5) . 2_556 ?
Cd1 Cd1' O1 78.4(3) . . ?
O12 Cd1' O1 157.1(3) 2_655 . ?
O2 Cd1' O1 57.37(16) . . ?
N5B Cd1' O1 114.2(7) 2_556 . ?
N6B Cd1' O1 75.5(5) 2_556 . ?
Cd1 Cd1' O5 61.7(3) . 2_656 ?
O12 Cd1' O5 105.7(2) 2_655 2_656 ?
O2 Cd1' O5 84.2(2) . 2_656 ?
O1 Cd1' O5 89.75(18) . 2_656 ?
Cd1 Cd1' C13 104.2(3) . . ?
O12 Cd1' C13 131.6(3) 2_655 . ?
O2 Cd1' C13 28.09(17) . . ?
N5B Cd1' C13 143.2(7) 2_556 . ?
N6B Cd1' C13 94.6(5) 2_556 . ?
O1 Cd1' C13 29.56(16) . . ?
O5 Cd1' C13 89.42(17) 2_656 . ?
Cd1 Cd1' N6A 65.5(3) . 2_556 ?
O12 Cd1' N6A 100.8(2) 2_655 2_556 ?
O2 Cd1' N6A 130.0(2) . 2_556 ?
O1 Cd1' N6A 82.1(2) . 2_556 ?
O5 Cd1' N6A 127.1(3) 2_656 2_556 ?
C13 Cd1' N6A 105.8(2) . 2_556 ?
C13 O1 Cd1 99.0(3) . . ?
C13 O1 Cd1' 84.7(4) . . ?
Cd1 O1 Cd1' 16.49(10) . . ?
C13 O1 Cd2 120.2(4) . . ?
Cd1 O1 Cd2 130.86(18) . . ?
Cd1' O1 Cd2 147.2(2) . . ?
O6 Cd2 N4A 100.7(2) 1_455 . ?
O6 Cd2 O3 107.48(15) 1_455 . ?
N4A Cd2 O3 144.7(2) . . ?
O6 Cd2 O9 83.43(15) 1_455 2_665 ?
N4A Cd2 O9 121.8(2) . 2_665 ?
O3 Cd2 O9 82.86(15) . 2_665 ?
O6 Cd2 N1A 151.3(2) 1_455 . ?
N4A Cd2 N1A 71.0(2) . . ?
O3 Cd2 N1A 92.4(2) . . ?
O9 Cd2 N1A 78.63(19) 2_665 . ?
O6 Cd2 N1B 146.1(6) 1_455 . ?
O3 Cd2 N1B 104.0(5) . . ?
O9 Cd2 N1B 88.3(6) 2_665 . ?
O6 Cd2 O1 92.60(14) 1_455 . ?
N4A Cd2 O1 81.8(2) . . ?
O3 Cd2 O1 76.18(15) . . ?
O9 Cd2 O1 156.43(14) 2_665 . ?
N1A Cd2 O1 112.53(19) . . ?
N1B Cd2 O1 107.0(6) . . ?
O6 Cd2 N4B 91.6(5) 1_455 . ?
O3 Cd2 N4B 150.6(6) . . ?
O9 Cd2 N4B 122.3(7) 2_665 . ?
N1B Cd2 N4B 65.4(6) . . ?
O1 Cd2 N4B 81.0(7) . . ?
C13 O2 Cd1' 95.0(4) . . ?
C13 O2 Cd1 87.0(4) . . ?
Cd1' O2 Cd1 12.32(12) . . ?
C20 O4 Cd3 89.1(4) . 1_455 ?
C21 O8 Cd3 149.4(5) . . ?
C23 O9 Cd2 128.7(4) . 2_665 ?
C23 O9 Cd3 90.2(3) . . ?
Cd2 O9 Cd3 134.25(17) 2_665 . ?
C23 O10 Cd3 93.7(4) . . ?
C27 O12 Cd1' 131.3(4) . 2_655 ?
C27 O12 Cd1 124.5(4) . 2_655 ?
Cd1' O12 Cd1 14.15(14) 2_655 2_655 ?
O2 C13 O1 121.7(6) . . ?
O2 C13 C14 120.4(5) . . ?
O1 C13 C14 117.9(5) . . ?
O2 C13 Cd1' 56.9(3) . . ?
O1 C13 Cd1' 65.7(3) . . ?
C14 C13 Cd1' 168.6(4) . . ?
H5A O13 H5C 142.8 . . ?
C15 C14 C19 117.8(5) . . ?
C15 C14 C13 120.8(5) . . ?
C19 C14 C13 121.3(5) . . ?
C16 C15 C14 121.7(5) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 119.6(5) . . ?
C15 C16 C22 120.8(5) . . ?
C17 C16 C22 119.5(5) . . ?
C18 C17 C16 119.4(5) . . ?
C18 C17 C21 115.8(5) . . ?
C16 C17 C21 124.8(5) . . ?
O4 C20 O3 121.3(5) . . ?
O4 C20 C19 121.4(5) . . ?
O3 C20 C19 116.7(5) . . ?
O4 C20 Cd3 64.2(3) . 1_455 ?
O3 C20 Cd3 57.6(3) . 1_455 ?
C19 C20 Cd3 164.8(4) . 1_455 ?
O8 Cd3 O7 136.3(2) . 2_765 ?
O8 Cd3 O10 115.15(19) . . ?
O7 Cd3 O10 102.6(2) 2_765 . ?
O8 Cd3 O3 79.95(17) . 1_655 ?
O7 Cd3 O3 83.82(19) 2_765 1_655 ?
O10 Cd3 O3 141.67(15) . 1_655 ?
O8 Cd3 O9 95.73(18) . . ?
O7 Cd3 O9 87.78(17) 2_765 . ?
O10 Cd3 O9 55.56(14) . . ?
O3 Cd3 O9 162.31(15) 1_655 . ?
O8 Cd3 O4 114.41(19) . 1_655 ?
O7 Cd3 O4 86.44(18) 2_765 1_655 ?
O10 Cd3 O4 88.60(15) . 1_655 ?
O3 Cd3 O4 53.74(14) 1_655 1_655 ?
O9 Cd3 O4 141.28(14) . 1_655 ?
O8 Cd3 C23 108.4(2) . . ?
O7 Cd3 C23 94.8(2) 2_765 . ?
O10 Cd3 C23 27.53(16) . . ?
O3 Cd3 C23 168.37(17) 1_655 . ?
O9 Cd3 C23 28.07(15) . . ?
O4 Cd3 C23 114.69(17) 1_655 . ?
O8 Cd3 C20 99.37(19) . 1_655 ?
O7 Cd3 C20 82.58(18) 2_765 1_655 ?
O10 Cd3 C20 115.22(17) . 1_655 ?
O3 Cd3 C20 27.21(16) 1_655 1_655 ?
O9 Cd3 C20 164.79(15) . 1_655 ?
O4 Cd3 C20 26.66(16) 1_655 1_655 ?
C23 Cd3 C20 141.16(19) . 1_655 ?
C20 O3 Cd2 124.4(4) . . ?
C20 O3 Cd3 95.2(3) . 1_455 ?
Cd2 O3 Cd3 134.34(18) . 1_455 ?
C22 O5 Cd1 128.4(4) . 2_656 ?
C22 O5 Cd1' 118.9(4) . 2_656 ?
Cd1 O5 Cd1' 15.28(9) 2_656 2_656 ?
C21 O7 Cd3 122.9(4) . 2_765 ?
C22 O6 Cd2 135.3(4) . 1_655 ?
C17 C18 C19 121.2(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C14 120.1(5) . . ?
C18 C19 C20 114.4(5) . . ?
C14 C19 C20 125.4(5) . . ?
C25 C26 C24 117.2(6) 2_764 . ?
C25 C26 C27 120.0(6) 2_764 . ?
C24 C26 C27 122.9(5) . . ?
C26 C25 C24 122.6(6) 2_764 . ?
C26 C25 H25 118.7 2_764 . ?
C24 C25 H25 118.7 . . ?
C25 C24 C26 120.2(5) . . ?
C25 C24 C23 116.4(5) . . ?
C26 C24 C23 123.4(6) . . ?
O10 C23 O9 120.4(5) . . ?
O10 C23 C24 120.9(6) . . ?
O9 C23 C24 118.4(5) . . ?
O10 C23 Cd3 58.8(3) . . ?
O9 C23 Cd3 61.8(3) . . ?
C24 C23 Cd3 170.6(5) . . ?
O6 C22 O5 125.8(5) . . ?
O6 C22 C16 115.9(5) . . ?
O5 C22 C16 118.3(5) . . ?
O7 C21 O8 126.4(6) . . ?
O7 C21 C17 115.8(6) . . ?
O8 C21 C17 117.6(6) . . ?
O11 C27 O12 123.9(6) . . ?
O11 C27 C26 119.7(6) . . ?
O12 C27 C26 116.4(5) . . ?
N1A C1A C2A 123.7(8) . . ?
N1A C1A H1A 118.1 . . ?
C2A C1A H1A 118.1 . . ?
C1A N1A C5A 118.6(7) . . ?
C1A N1A Cd2 125.2(5) . . ?
C5A N1A Cd2 116.2(5) . . ?
C3A C2A C1A 117.6(8) . . ?
C3A C2A H2A 121.2 . . ?
C1A C2A H2A 121.2 . . ?
N3A N2A H2A1 108.9 . . ?
N3A N2A H2A2 109.2 . . ?
H2A1 N2A H2A2 109.5 . . ?
C2A C3A C4A 121.0(7) . . ?
C2A C3A H3A 119.5 . . ?
C4A C3A H3A 119.5 . . ?
C7A N3A C6A 107.3(6) . . ?
C7A N3A N2A 129.9(7) . . ?
C6A N3A N2A 122.3(7) . . ?
C3A C4A C5A 116.6(8) . . ?
C3A C4A H4A 121.7 . . ?
C5A C4A H4A 121.7 . . ?
C6A N4A N5A 108.0(6) . . ?
C6A N4A Cd2 118.3(6) . . ?
N5A N4A Cd2 133.2(4) . . ?
N1A C5A C4A 122.3(8) . . ?
N1A C5A C6A 112.7(6) . . ?
C4A C5A C6A 124.9(8) . . ?
C7A N5A N4A 108.6(6) . . ?
C7A N5A Cd1 116.3(6) . 2_556 ?
N4A N5A Cd1 133.1(4) . 2_556 ?
N4A C6A N3A 107.8(7) . . ?
N4A C6A C5A 121.2(7) . . ?
N3A C6A C5A 130.9(6) . . ?
C12A N6A C8A 118.7(7) . . ?
C12A N6A Cd1 122.8(6) . 2_556 ?
C8A N6A Cd1 118.0(5) . 2_556 ?
C12A N6A Cd1' 116.3(6) . 2_556 ?
C8A N6A Cd1' 124.4(5) . 2_556 ?
Cd1 N6A Cd1' 14.75(10) 2_556 2_556 ?
N5A C7A N3A 108.2(7) . . ?
N5A C7A C8A 120.9(7) . . ?
N3A C7A C8A 130.8(6) . . ?
N6A C8A C9A 122.1(8) . . ?
N6A C8A C7A 114.2(6) . . ?
C9A C8A C7A 123.5(8) . . ?
C10A C9A C8A 118.9(8) . . ?
C10A C9A H9A 120.5 . . ?
C8A C9A H9A 120.5 . . ?
C9A C10A C11A 119.2(7) . . ?
C9A C10A H10A 120.4 . . ?
C11A C10A H10A 120.4 . . ?
C12A C11A C10A 117.9(8) . . ?
C12A C11A H11A 121.1 . . ?
C10A C11A H11A 121.1 . . ?
N6A C12A C11A 123.2(8) . . ?
N6A C12A H12A 118.4 . . ?
C11A C12A H12A 118.4 . . ?
N1B C1B C2B 125(2) . . ?
N1B C1B H1B 117.4 . . ?
C2B C1B H1B 117.4 . . ?
C1B N1B C5B 119.4(18) . . ?
C1B N1B Cd2 118.0(15) . . ?
C5B N1B Cd2 122.5(13) . . ?
C3B C2B C1B 116(2) . . ?
C3B C2B H2B 122.1 . . ?
C1B C2B H2B 122.1 . . ?
N3B N2B H2B1 110.4 . . ?
N3B N2B H2B3 109.5 . . ?
H2B1 N2B H2B3 109.5 . . ?
C2B C3B C4B 121.6(19) . . ?
C2B C3B H3B 119.2 . . ?
C4B C3B H3B 119.2 . . ?
C7B N3B C6B 108.0(14) . . ?
C7B N3B N2B 122.0(16) . . ?
C6B N3B N2B 129.9(18) . . ?
C3B C4B C5B 117.3(19) . . ?
C3B C4B H4B 121.4 . . ?
C5B C4B H4B 121.4 . . ?
C6B N4B N5B 108.2(16) . . ?
C6B N4B Cd2 116.9(13) . . ?
N5B N4B Cd2 134.7(12) . . ?
N1B C5B C4B 120.4(18) . . ?
N1B C5B C6B 114.1(15) . . ?
C4B C5B C6B 125.4(18) . . ?
C7B N5B N4B 108.3(16) . . ?
Cd1 N5B Cd1' 13.7(2) 2_556 2_556 ?
N4B C6B N3B 107.5(16) . . ?
N4B C6B C5B 119.8(16) . . ?
N3B C6B C5B 132.5(16) . . ?
C8B N6B C12B 118.8(17) . . ?
Cd1 N6B Cd1' 16.57(17) 2_556 2_556 ?
N5B C7B N3B 108.0(15) . . ?
N5B C7B C8B 123.1(18) . . ?
N3B C7B C8B 128.4(17) . . ?
N6B C8B C9B 122.9(18) . . ?
N6B C8B C7B 112.7(15) . . ?
C9B C8B C7B 124.1(18) . . ?
C10B C9B C8B 118.6(19) . . ?
C10B C9B H9B 120.7 . . ?
C8B C9B H9B 120.7 . . ?
C9B C10B C11B 119.3(19) . . ?
C9B C10B H10B 120.4 . . ?
C11B C10B H10B 120.4 . . ?
C12B C11B C10B 118.4(19) . . ?
C12B C11B H11B 120.8 . . ?
C10B C11B H11B 120.8 . . ?
N6B C12B C11B 121.6(19) . . ?
N6B C12B H12B 119.2 . . ?
C11B C12B H12B 119.2 . . ?

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
N5B Cd1 Cd1' O12 -22.9(8) 2_556 . . 2_655 ?
O5 Cd1 Cd1' O12 90.6(3) 2_656 . . 2_655 ?
N6B Cd1 Cd1' O12 -96.0(6) 2_556 . . 2_655 ?
O1 Cd1 Cd1' O12 -173.3(3) . . . 2_655 ?
N5A Cd1 Cd1' O12 -16.3(5) 2_556 . . 2_655 ?
N6A Cd1 Cd1' O12 -86.8(4) 2_556 . . 2_655 ?
O2 Cd1 Cd1' O12 150.3(5) . . . 2_655 ?
C7B Cd1 Cd1' O12 -51.8(6) 2_556 . . 2_655 ?
N5B Cd1 Cd1' O2 -173.2(7) 2_556 . . . ?
O5 Cd1 Cd1' O2 -59.7(3) 2_656 . . . ?
O12 Cd1 Cd1' O2 -150.3(5) 2_655 . . . ?
N6B Cd1 Cd1' O2 113.7(6) 2_556 . . . ?
O1 Cd1 Cd1' O2 36.4(3) . . . . ?
N5A Cd1 Cd1' O2 -166.6(3) 2_556 . . . ?
N6A Cd1 Cd1' O2 123.0(3) 2_556 . . . ?
C7B Cd1 Cd1' O2 157.9(5) 2_556 . . . ?
O5 Cd1 Cd1' N5B 113.5(7) 2_656 . . 2_556 ?
O12 Cd1 Cd1' N5B 22.9(8) 2_655 . . 2_556 ?
N6B Cd1 Cd1' N5B -73.1(8) 2_556 . . 2_556 ?
O1 Cd1 Cd1' N5B -150.5(7) . . . 2_556 ?
O2 Cd1 Cd1' N5B 173.2(7) . . . 2_556 ?
C7B Cd1 Cd1' N5B -28.9(7) 2_556 . . 2_556 ?
N5B Cd1 Cd1' N6B 73.1(8) 2_556 . . 2_556 ?
O5 Cd1 Cd1' N6B -173.4(5) 2_656 . . 2_556 ?
O12 Cd1 Cd1' N6B 96.0(6) 2_655 . . 2_556 ?
O1 Cd1 Cd1' N6B -77.3(5) . . . 2_556 ?
O2 Cd1 Cd1' N6B -113.7(6) . . . 2_556 ?
C7B Cd1 Cd1' N6B 44.2(7) 2_556 . . 2_556 ?
N5B Cd1 Cd1' O1 150.5(7) 2_556 . . . ?
O5 Cd1 Cd1' O1 -96.08(17) 2_656 . . . ?
O12 Cd1 Cd1' O1 173.3(3) 2_655 . . . ?
N6B Cd1 Cd1' O1 77.3(5) 2_556 . . . ?
N5A Cd1 Cd1' O1 157.0(3) 2_556 . . . ?
N6A Cd1 Cd1' O1 86.6(2) 2_556 . . . ?
O2 Cd1 Cd1' O1 -36.4(3) . . . . ?
C7B Cd1 Cd1' O1 121.5(5) 2_556 . . . ?
N5B Cd1 Cd1' O5 -113.5(7) 2_556 . . 2_656 ?
O12 Cd1 Cd1' O5 -90.6(3) 2_655 . . 2_656 ?
N6B Cd1 Cd1' O5 173.4(5) 2_556 . . 2_656 ?
O1 Cd1 Cd1' O5 96.08(17) . . . 2_656 ?
N5A Cd1 Cd1' O5 -106.9(3) 2_556 . . 2_656 ?
N6A Cd1 Cd1' O5 -177.3(2) 2_556 . . 2_656 ?
O2 Cd1 Cd1' O5 59.7(3) . . . 2_656 ?
C7B Cd1 Cd1' O5 -142.4(5) 2_556 . . 2_656 ?
N5B Cd1 Cd1' C13 165.0(7) 2_556 . . . ?
O5 Cd1 Cd1' C13 -81.5(2) 2_656 . . . ?
O12 Cd1 Cd1' C13 -172.1(4) 2_655 . . . ?
N6B Cd1 Cd1' C13 91.9(5) 2_556 . . . ?
O1 Cd1 Cd1' C13 14.6(2) . . . . ?
N5A Cd1 Cd1' C13 171.6(2) 2_556 . . . ?
N6A Cd1 Cd1' C13 101.2(2) 2_556 . . . ?
O2 Cd1 Cd1' C13 -21.8(3) . . . . ?
C7B Cd1 Cd1' C13 136.1(5) 2_556 . . . ?
O5 Cd1 Cd1' N6A 177.3(2) 2_656 . . 2_556 ?
O12 Cd1 Cd1' N6A 86.8(4) 2_655 . . 2_556 ?
O1 Cd1 Cd1' N6A -86.6(2) . . . 2_556 ?
N5A Cd1 Cd1' N6A 70.4(3) 2_556 . . 2_556 ?
O2 Cd1 Cd1' N6A -123.0(3) . . . 2_556 ?
Cd1' O2 C13 O1 11.5(6) . . . . ?
Cd1 O2 C13 O1 2.1(6) . . . . ?
Cd1' O2 C13 C14 -167.0(4) . . . . ?
Cd1 O2 C13 C14 -176.4(5) . . . . ?
Cd1 O2 C13 Cd1' -9.41(13) . . . . ?
Cd1 O1 C13 O2 -2.4(6) . . . . ?
Cd1' O1 C13 O2 -10.6(6) . . . . ?
Cd2 O1 C13 O2 146.8(5) . . . . ?
Cd1 O1 C13 C14 176.1(4) . . . . ?
Cd1' O1 C13 C14 167.9(5) . . . . ?
Cd2 O1 C13 C14 -34.7(6) . . . . ?
Cd1 O1 C13 Cd1' 8.18(11) . . . . ?
Cd2 O1 C13 Cd1' 157.4(3) . . . . ?
O2 C13 C14 C15 -39.6(8) . . . . ?
O1 C13 C14 C15 141.8(5) . . . . ?
Cd1' C13 C14 C15 -112(2) . . . . ?
O2 C13 C14 C19 140.4(6) . . . . ?
O1 C13 C14 C19 -38.2(8) . . . . ?
Cd1' C13 C14 C19 68(2) . . . . ?
C19 C14 C15 C16 1.1(8) . . . . ?
C13 C14 C15 C16 -178.9(5) . . . . ?
C14 C15 C16 C17 -2.3(9) . . . . ?
C14 C15 C16 C22 175.4(5) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C22 C16 C17 C18 -177.0(5) . . . . ?
C15 C16 C17 C21 179.4(6) . . . . ?
C22 C16 C17 C21 1.6(9) . . . . ?
Cd3 O4 C20 O3 7.7(6) 1_455 . . . ?
Cd3 O4 C20 C19 -163.9(5) 1_455 . . . ?
O4 C20 O3 Cd2 147.6(5) . . . . ?
C19 C20 O3 Cd2 -40.4(7) . . . . ?
Cd3 C20 O3 Cd2 155.8(5) 1_455 . . . ?
O4 C20 O3 Cd3 -8.2(6) . . . 1_455 ?
C19 C20 O3 Cd3 163.8(4) . . . 1_455 ?
C16 C17 C18 C19 2.0(9) . . . . ?
C21 C17 C18 C19 -176.7(5) . . . . ?
C17 C18 C19 C14 -3.3(9) . . . . ?
C17 C18 C19 C20 172.5(5) . . . . ?
C15 C14 C19 C18 1.7(8) . . . . ?
C13 C14 C19 C18 -178.3(5) . . . . ?
C15 C14 C19 C20 -173.6(5) . . . . ?
C13 C14 C19 C20 6.4(8) . . . . ?
O4 C20 C19 C18 75.5(7) . . . . ?
O3 C20 C19 C18 -96.5(6) . . . . ?
Cd3 C20 C19 C18 -32.2(18) 1_455 . . . ?
O4 C20 C19 C14 -109.0(7) . . . . ?
O3 C20 C19 C14 79.0(7) . . . . ?
Cd3 C20 C19 C14 143.3(13) 1_455 . . . ?
C26 C25 C24 C26 -2.0(10) 2_764 . . . ?
C26 C25 C24 C23 177.9(5) 2_764 . . . ?
C25 C26 C24 C25 1.9(9) 2_764 . . . ?
C27 C26 C24 C25 -177.7(5) . . . . ?
C25 C26 C24 C23 -178.0(5) 2_764 . . . ?
C27 C26 C24 C23 2.4(9) . . . . ?
Cd3 O10 C23 O9 -4.3(7) . . . . ?
Cd3 O10 C23 C24 169.1(5) . . . . ?
Cd2 O9 C23 O10 158.0(5) 2_665 . . . ?
Cd3 O9 C23 O10 4.2(6) . . . . ?
Cd2 O9 C23 C24 -15.6(8) 2_665 . . . ?
Cd3 O9 C23 C24 -169.4(5) . . . . ?
Cd2 O9 C23 Cd3 153.8(4) 2_665 . . . ?
C25 C24 C23 O10 -104.6(7) . . . . ?
C26 C24 C23 O10 75.3(9) . . . . ?
C25 C24 C23 O9 69.0(8) . . . . ?
C26 C24 C23 O9 -111.2(7) . . . . ?
Cd2 O6 C22 O5 37.3(9) 1_655 . . . ?
Cd2 O6 C22 C16 -139.0(4) 1_655 . . . ?
Cd1 O5 C22 O6 54.1(9) 2_656 . . . ?
Cd1' O5 C22 O6 68.5(7) 2_656 . . . ?
Cd1 O5 C22 C16 -129.6(4) 2_656 . . . ?
Cd1' O5 C22 C16 -115.2(5) 2_656 . . . ?
C15 C16 C22 O6 -163.1(5) . . . . ?
C17 C16 C22 O6 14.6(8) . . . . ?
C15 C16 C22 O5 20.3(8) . . . . ?
C17 C16 C22 O5 -162.0(6) . . . . ?
Cd3 O7 C21 O8 -13.0(9) 2_765 . . . ?
Cd3 O7 C21 C17 172.0(4) 2_765 . . . ?
Cd3 O8 C21 O7 -13.8(13) . . . . ?
Cd3 O8 C21 C17 161.1(6) . . . . ?
C18 C17 C21 O7 74.0(7) . . . . ?
C16 C17 C21 O7 -104.7(7) . . . . ?
C18 C17 C21 O8 -101.5(6) . . . . ?
C16 C17 C21 O8 79.8(8) . . . . ?
Cd1' O12 C27 O11 -64.1(9) 2_655 . . . ?
Cd1 O12 C27 O11 -79.8(8) 2_655 . . . ?
Cd1' O12 C27 C26 119.1(6) 2_655 . . . ?
Cd1 O12 C27 C26 103.4(5) 2_655 . . . ?
C25 C26 C27 O11 -166.9(6) 2_764 . . . ?
C24 C26 C27 O11 12.7(9) . . . . ?
C25 C26 C27 O12 10.1(8) 2_764 . . . ?
C24 C26 C27 O12 -170.3(6) . . . . ?
C2A C1A N1A C5A -0.5(12) . . . . ?
C2A C1A N1A Cd2 -177.8(6) . . . . ?
N1A C1A C2A C3A 2.8(13) . . . . ?
C1A C2A C3A C4A -1.7(12) . . . . ?
C2A C3A C4A C5A -1.5(12) . . . . ?
C1A N1A C5A C4A -3.1(12) . . . . ?
Cd2 N1A C5A C4A 174.5(6) . . . . ?
C1A N1A C5A C6A 174.8(7) . . . . ?
Cd2 N1A C5A C6A -7.6(8) . . . . ?
C3A C4A C5A N1A 4.0(12) . . . . ?
C3A C4A C5A C6A -173.6(8) . . . . ?
C6A N4A N5A C7A -1.3(9) . . . . ?
Cd2 N4A N5A C7A -173.0(6) . . . . ?
C6A N4A N5A Cd1 161.4(6) . . . 2_556 ?
Cd2 N4A N5A Cd1 -10.3(11) . . . 2_556 ?
N5A N4A C6A N3A 1.1(9) . . . . ?
Cd2 N4A C6A N3A 174.3(5) . . . . ?
N5A N4A C6A C5A -177.0(7) . . . . ?
Cd2 N4A C6A C5A -3.9(10) . . . . ?
C7A N3A C6A N4A -0.6(9) . . . . ?
N2A N3A C6A N4A -173.2(7) . . . . ?
C7A N3A C6A C5A 177.3(8) . . . . ?
N2A N3A C6A C5A 4.7(12) . . . . ?
N1A C5A C6A N4A 7.8(11) . . . . ?
C4A C5A C6A N4A -174.3(8) . . . . ?
N1A C5A C6A N3A -169.9(8) . . . . ?
C4A C5A C6A N3A 8.0(14) . . . . ?
N4A N5A C7A N3A 0.9(9) . . . . ?
Cd1 N5A C7A N3A -165.1(5) 2_556 . . . ?
N4A N5A C7A C8A -176.0(7) . . . . ?
Cd1 N5A C7A C8A 18.0(9) 2_556 . . . ?
C6A N3A C7A N5A -0.2(9) . . . . ?
N2A N3A C7A N5A 171.7(7) . . . . ?
C6A N3A C7A C8A 176.3(8) . . . . ?
N2A N3A C7A C8A -11.8(13) . . . . ?
C12A N6A C8A C9A 0.8(11) . . . . ?
Cd1 N6A C8A C9A -172.1(6) 2_556 . . . ?
Cd1' N6A C8A C9A 172.3(6) 2_556 . . . ?
C12A N6A C8A C7A 175.9(7) . . . . ?
Cd1 N6A C8A C7A 3.0(8) 2_556 . . . ?
Cd1' N6A C8A C7A -12.6(9) 2_556 . . . ?
N5A C7A C8A N6A -14.2(10) . . . . ?
N3A C7A C8A N6A 169.7(8) . . . . ?
N5A C7A C8A C9A 160.9(8) . . . . ?
N3A C7A C8A C9A -15.2(13) . . . . ?
N6A C8A C9A C10A 0.1(12) . . . . ?
C7A C8A C9A C10A -174.6(7) . . . . ?
C8A C9A C10A C11A -1.0(12) . . . . ?
C9A C10A C11A C12A 1.1(13) . . . . ?
C8A N6A C12A C11A -0.7(12) . . . . ?
Cd1 N6A C12A C11A 171.8(7) 2_556 . . . ?
Cd1' N6A C12A C11A -172.9(7) 2_556 . . . ?
C10A C11A C12A N6A -0.2(14) . . . . ?
C2B C1B N1B C5B 0(5) . . . . ?
C2B C1B N1B Cd2 -176(2) . . . . ?
N1B C1B C2B C3B -1(5) . . . . ?
C1B C2B C3B C4B 4(4) . . . . ?
C2B C3B C4B C5B -8(4) . . . . ?
C1B N1B C5B C4B -3(4) . . . . ?
Cd2 N1B C5B C4B 172.6(19) . . . . ?
C1B N1B C5B C6B 174(3) . . . . ?
Cd2 N1B C5B C6B -9(3) . . . . ?
C3B C4B C5B N1B 7(4) . . . . ?
C3B C4B C5B C6B -171(3) . . . . ?
C6B N4B N5B C7B 1(3) . . . . ?
Cd2 N4B N5B C7B 174(2) . . . . ?
C6B N4B N5B Cd1 168(2) . . . 2_556 ?
Cd2 N4B N5B Cd1 -19(4) . . . 2_556 ?
C6B N4B N5B Cd1' 149(2) . . . 2_556 ?
Cd2 N4B N5B Cd1' -37(4) . . . 2_556 ?
N5B N4B C6B N3B -1(3) . . . . ?
Cd2 N4B C6B N3B -176.3(18) . . . . ?
N5B N4B C6B C5B -177(2) . . . . ?
Cd2 N4B C6B C5B 8(4) . . . . ?
C7B N3B C6B N4B 1(3) . . . . ?
N2B N3B C6B N4B -174(3) . . . . ?
C7B N3B C6B C5B 176(3) . . . . ?
N2B N3B C6B C5B 1(5) . . . . ?
N1B C5B C6B N4B 0(4) . . . . ?
C4B C5B C6B N4B 178(3) . . . . ?
N1B C5B C6B N3B -174(3) . . . . ?
C4B C5B C6B N3B 4(5) . . . . ?
N4B N5B C7B N3B 0(3) . . . . ?
Cd1 N5B C7B N3B -169.6(19) 2_556 . . . ?
Cd1' N5B C7B N3B -154.8(18) 2_556 . . . ?
N4B N5B C7B C8B 173(3) . . . . ?
Cd1 N5B C7B C8B 3(4) 2_556 . . . ?
Cd1' N5B C7B C8B 18(3) 2_556 . . . ?
N4B N5B C7B Cd1 170(3) . . . 2_556 ?
Cd1' N5B C7B Cd1 14.8(4) 2_556 . . 2_556 ?
C6B N3B C7B N5B -1(3) . . . . ?
N2B N3B C7B N5B 175(2) . . . . ?
C6B N3B C7B C8B -173(3) . . . . ?
N2B N3B C7B C8B 2(4) . . . . ?
C6B N3B C7B Cd1 -12(4) . . . 2_556 ?
N2B N3B C7B Cd1 163(2) . . . 2_556 ?
C12B N6B C8B C9B 4(4) . . . . ?
Cd1 N6B C8B C9B -157(2) 2_556 . . . ?
Cd1' N6B C8B C9B -168(2) 2_556 . . . ?
C12B N6B C8B C7B 179(2) . . . . ?
Cd1 N6B C8B C7B 18(3) 2_556 . . . ?
Cd1' N6B C8B C7B 6(3) 2_556 . . . ?
N5B C7B C8B N6B -17(4) . . . . ?
N3B C7B C8B N6B 155(3) . . . . ?
Cd1 C7B C8B N6B -14(2) 2_556 . . . ?
N5B C7B C8B C9B 158(3) . . . . ?
N3B C7B C8B C9B -31(5) . . . . ?
Cd1 C7B C8B C9B 160(3) 2_556 . . . ?
N6B C8B C9B C10B -1(5) . . . . ?
C7B C8B C9B C10B -175(3) . . . . ?
C8B C9B C10B C11B -5(5) . . . . ?
C9B C10B C11B C12B 8(5) . . . . ?
C8B N6B C12B C11B -1(4) . . . . ?
Cd1 N6B C12B C11B 154(2) 2_556 . . . ?
Cd1' N6B C12B C11B 171(2) 2_556 . . . ?
C10B C11B C12B N6B -5(4) . . . . ?

_refine_diff_density_max         1.418
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.161

####################################################################### 
# 
# 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_S
_database_code_depnum_ccdc_archive 'CCDC 1915095'
loop_
_audit_author_name
_audit_author_address
'Jinfang Zhang'
;Jiangnan University
China
;
_audit_update_record             
;
2019-05-09 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H15 Cd2 N6 O13'
_chemical_formula_weight         856.27

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

_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                   29.0421(8)
_cell_length_b                   6.7638(2)
_cell_length_c                   29.6483(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.7670(10)
_cell_angle_gamma                90
_cell_volume                     5288.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8991
_cell_measurement_theta_min      3.1372
_cell_measurement_theta_max      26.3891

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_F_000             3351
_exptl_transmission_factor_min   0.6315
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.697
_shelx_estimated_absorpt_T_min   0.728
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6315
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9695
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.027
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6078
_reflns_number_gt                5079
_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(Bruker AXS Inc., 2015)'
_computing_cell_refinement       'Bruker APEX2(Bruker AXS Inc., 2015)'
_computing_data_reduction        'Bruker APEX2(Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+3.2192P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6078
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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 -0.15033(2) 0.01736(3) -0.24079(2) 0.00929(7) Uani 1 1 d . . . . .
Cd2 Cd -0.21765(2) 0.51263(3) -0.31158(2) 0.00869(7) Uani 1 1 d . . . . .
O1 O -0.21285(7) 0.1570(3) -0.30708(7) 0.0117(4) Uani 1 1 d . . . . .
O2 O -0.22139(8) -0.1376(3) -0.34386(8) 0.0132(4) Uani 1 1 d . . . . .
O3 O -0.13576(8) 0.5154(3) -0.30393(8) 0.0117(4) Uani 1 1 d . . . . .
O4 O -0.11870(7) 0.3352(3) -0.23566(7) 0.0112(4) Uani 1 1 d . . . . .
O5 O -0.27196(8) -0.0408(3) -0.26154(8) 0.0134(4) Uani 1 1 d . . . . .
O6 O -0.10700(8) -0.0782(3) -0.28890(8) 0.0148(4) Uani 1 1 d . . . . .
O7 O -0.48086(8) 0.0354(3) -0.42110(8) 0.0157(4) Uani 1 1 d . . . . .
H7 H -0.511427 0.049830 -0.437481 0.024 Uiso 1 1 d R U . . .
O8 O -0.47594(7) 0.2204(3) -0.48162(7) 0.0128(4) Uani 1 1 d . . . . .
O9 O -0.42660(8) -0.0820(3) -0.51723(7) 0.0138(4) Uani 1 1 d . . . . .
O10 O -0.37531(8) 0.1483(3) -0.52516(7) 0.0170(4) Uani 1 1 d . . . . .
O11 O -0.07316(8) 0.4601(3) -0.38441(8) 0.0189(5) Uani 1 1 d . . . . .
H11 H -0.091320 0.415371 -0.411863 0.028 Uiso 1 1 d R U . . .
O12 O -0.10656(7) 0.2134(3) -0.35748(7) 0.0134(4) Uani 1 1 d . . . . .
O13 O -0.32301(7) 0.2020(3) -0.26283(7) 0.0108(4) Uani 1 1 d . . . . .
N1 N -0.06829(9) -0.0308(3) -0.17301(9) 0.0113(5) Uani 1 1 d . . . . .
N2 N -0.15556(9) 0.0749(3) -0.16613(9) 0.0094(5) Uani 1 1 d . . . . .
N3 N -0.19396(9) 0.0700(3) -0.15102(9) 0.0102(5) Uani 1 1 d . . . . .
N4 N -0.25173(9) -0.0168(3) -0.10163(9) 0.0114(5) Uani 1 1 d . . . . .
N5 N -0.12196(9) 0.0731(3) -0.08498(9) 0.0098(5) Uani 1 1 d . . . . .
N6 N -0.08889(9) 0.0588(4) -0.03426(9) 0.0134(5) Uani 1 1 d . . . . .
H6A H -0.062840 -0.017875 -0.031175 0.016 Uiso 1 1 d R U . . .
H6B H -0.077920 0.178745 -0.022825 0.016 Uiso 1 1 d R U . . .
C1 C -0.10614(10) 0.4174(4) -0.26664(10) 0.0089(5) Uani 1 1 d . . . . .
C2 C -0.07700(10) 0.3496(4) -0.35006(10) 0.0106(5) Uani 1 1 d . . . . .
C3 C -0.06316(11) 0.0428(4) -0.12898(11) 0.0113(5) Uani 1 1 d . . . . .
C4 C -0.29490(10) 0.0586(4) -0.36598(10) 0.0082(5) Uani 1 1 d . . . . .
C5 C -0.20391(11) 0.0420(4) -0.07343(11) 0.0112(5) Uani 1 1 d . . . . .
C6 C -0.17322(10) 0.0658(4) -0.10199(10) 0.0099(5) Uani 1 1 d . . . . .
C7 C -0.02633(11) -0.0853(4) -0.17791(11) 0.0144(6) Uani 1 1 d . . . . .
H7A H -0.029526 -0.134872 -0.208344 0.017 Uiso 1 1 calc R U . . .
C8 C -0.30430(10) 0.0861(4) -0.28444(10) 0.0095(5) Uani 1 1 d . . . . .
C9 C -0.31731(10) 0.0547(4) -0.41780(10) 0.0092(5) Uani 1 1 d . . . . .
H9A H -0.296940 0.039842 -0.434817 0.011 Uiso 1 1 calc R U . . .
C10 C -0.01326(10) 0.4021(4) -0.21004(10) 0.0097(5) Uani 1 1 d . . . . .
H10A H -0.021993 0.405341 -0.183237 0.012 Uiso 1 1 calc R U . . .
C11 C -0.39239(10) 0.0481(4) -0.50025(10) 0.0099(5) Uani 1 1 d . . . . .
C12 C -0.11219(10) 0.0747(4) -0.12629(10) 0.0091(5) Uani 1 1 d . . . . .
C13 C -0.03778(10) 0.3954(4) -0.29855(10) 0.0100(5) Uani 1 1 d . . . . .
C14 C -0.23900(10) 0.0207(4) -0.33748(10) 0.0090(5) Uani 1 1 d . . . . .
C15 C -0.37766(10) 0.1004(4) -0.36672(10) 0.0092(5) Uani 1 1 d . . . . .
H15A H -0.397973 0.114371 -0.349611 0.011 Uiso 1 1 calc R U . . .
C16 C -0.21854(13) 0.0325(5) -0.00015(12) 0.0220(7) Uani 1 1 d . . . . .
H16A H -0.207463 0.048848 0.033939 0.026 Uiso 1 1 calc R U . . .
C17 C -0.45616(10) 0.1195(4) -0.44414(10) 0.0097(5) Uani 1 1 d . . . . .
C18 C -0.36950(10) 0.0726(4) -0.44449(10) 0.0096(5) Uani 1 1 d . . . . .
C19 C -0.32525(10) 0.0885(4) -0.34031(10) 0.0091(5) Uani 1 1 d . . . . .
C20 C -0.40004(10) 0.0917(4) -0.41829(10) 0.0092(5) Uani 1 1 d . . . . .
C21 C -0.28267(11) -0.0514(5) -0.07947(12) 0.0161(6) Uani 1 1 d . . . . .
H21A H -0.315722 -0.091824 -0.098928 0.019 Uiso 1 1 calc R U . . .
C22 C 0.02695(11) 0.0143(4) -0.09556(12) 0.0160(6) Uani 1 1 d . . . . .
H22A H 0.058975 0.032113 -0.069928 0.019 Uiso 1 1 calc R U . . .
C23 C -0.18597(11) 0.0703(5) -0.02246(11) 0.0165(6) Uani 1 1 d . . . . .
H23A H -0.152982 0.113555 -0.003822 0.020 Uiso 1 1 calc R U . . .
C24 C 0.02179(11) -0.0710(5) -0.13944(12) 0.0173(6) Uani 1 1 d . . . . .
H24A H 0.049979 -0.118224 -0.143331 0.021 Uiso 1 1 calc R U . . .
C25 C -0.05143(10) 0.4042(4) -0.25845(10) 0.0094(5) Uani 1 1 d . . . . .
C26 C -0.26767(13) -0.0297(5) -0.02885(13) 0.0221(7) Uani 1 1 d . . . . .
H26A H -0.289977 -0.056254 -0.014474 0.027 Uiso 1 1 calc R U . . .
C27 C -0.01623(11) 0.0741(4) -0.08969(11) 0.0139(6) Uani 1 1 d . . . . .
H27A H -0.013653 0.132946 -0.060376 0.017 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2496(19) . ?
Cd1 O13 2.2868(19) 4_444 ?
Cd1 N2 2.314(2) . ?
Cd1 O4 2.3176(19) . ?
Cd1 O6 2.354(2) . ?
Cd1 N1 2.410(2) . ?
Cd2 O3 2.293(2) . ?
Cd2 O5 2.339(2) 4_454 ?
Cd2 N4 2.352(3) 4_454 ?
Cd2 N3 2.363(2) 4_454 ?
Cd2 O13 2.3917(19) 4_454 ?
Cd2 O1 2.410(2) . ?
Cd2 O2 2.537(2) 1_565 ?
Cd2 C8 2.690(3) 4_454 ?
O1 C14 1.291(3) . ?
O2 C14 1.234(3) . ?
O3 C1 1.267(3) . ?
O4 C1 1.251(3) . ?
O5 C8 1.243(3) . ?
O7 C17 1.309(3) . ?
O7 H7 0.8199 . ?
O8 C17 1.223(3) . ?
O9 C11 1.263(3) . ?
O10 C11 1.248(4) . ?
O11 C2 1.305(3) . ?
O11 H11 0.8200 . ?
O12 C2 1.215(3) . ?
O13 C8 1.270(3) . ?
N1 C7 1.338(4) . ?
N1 C3 1.346(4) . ?
N2 C12 1.317(3) . ?
N2 N3 1.365(3) . ?
N3 C6 1.320(4) . ?
N4 C21 1.337(4) . ?
N4 C5 1.346(4) . ?
N5 C6 1.358(4) . ?
N5 C12 1.368(4) . ?
N5 N6 1.408(3) . ?
N6 H6A 0.8897 . ?
N6 H6B 0.8856 . ?
C1 C25 1.506(4) . ?
C2 C13 1.506(4) . ?
C3 C27 1.389(4) . ?
C3 C12 1.475(4) . ?
C4 C9 1.395(4) . ?
C4 C19 1.400(4) . ?
C4 C14 1.506(4) . ?
C5 C23 1.390(4) . ?
C5 C6 1.473(4) . ?
C7 C24 1.388(4) . ?
C7 H7A 0.9300 . ?
C8 C19 1.506(4) . ?
C9 C18 1.390(4) . ?
C9 H9A 0.9300 . ?
C10 C13 1.396(4) 2_554 ?
C10 C25 1.399(4) . ?
C10 H10A 0.9300 . ?
C11 C18 1.511(4) . ?
C13 C25 1.403(4) . ?
C15 C20 1.390(4) . ?
C15 C19 1.392(4) . ?
C15 H15A 0.9300 . ?
C16 C26 1.385(5) . ?
C16 C23 1.387(4) . ?
C16 H16A 0.9300 . ?
C17 C20 1.494(4) . ?
C18 C20 1.409(4) . ?
C21 C26 1.384(4) . ?
C21 H21A 0.9300 . ?
C22 C24 1.373(5) . ?
C22 C27 1.396(4) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O13 105.50(7) . 4_444 ?
O1 Cd1 N2 114.38(8) . . ?
O13 Cd1 N2 87.30(8) 4_444 . ?
O1 Cd1 O4 79.67(7) . . ?
O13 Cd1 O4 174.11(7) 4_444 . ?
N2 Cd1 O4 87.95(7) . . ?
O1 Cd1 O6 91.52(7) . . ?
O13 Cd1 O6 92.85(7) 4_444 . ?
N2 Cd1 O6 153.10(8) . . ?
O4 Cd1 O6 89.80(7) . . ?
O1 Cd1 N1 159.92(8) . . ?
O13 Cd1 N1 94.05(7) 4_444 . ?
N2 Cd1 N1 70.32(8) . . ?
O4 Cd1 N1 81.05(7) . . ?
O6 Cd1 N1 82.84(8) . . ?
O3 Cd2 O5 116.16(7) . 4_454 ?
O3 Cd2 N4 90.58(8) . 4_454 ?
O5 Cd2 N4 149.80(8) 4_454 4_454 ?
O3 Cd2 N3 157.37(8) . 4_454 ?
O5 Cd2 N3 85.62(8) 4_454 4_454 ?
N4 Cd2 N3 70.25(8) 4_454 4_454 ?
O3 Cd2 O13 79.26(7) . 4_454 ?
O5 Cd2 O13 55.48(7) 4_454 4_454 ?
N4 Cd2 O13 150.31(7) 4_454 4_454 ?
N3 Cd2 O13 111.36(7) 4_454 4_454 ?
O3 Cd2 O1 88.23(7) . . ?
O5 Cd2 O1 79.70(7) 4_454 . ?
N4 Cd2 O1 87.86(7) 4_454 . ?
N3 Cd2 O1 102.49(7) 4_454 . ?
O13 Cd2 O1 119.26(6) 4_454 . ?
O3 Cd2 O2 84.74(7) . 1_565 ?
O5 Cd2 O2 119.47(7) 4_454 1_565 ?
N4 Cd2 O2 74.32(7) 4_454 1_565 ?
N3 Cd2 O2 78.67(7) 4_454 1_565 ?
O13 Cd2 O2 77.00(6) 4_454 1_565 ?
O1 Cd2 O2 160.72(7) . 1_565 ?
O3 Cd2 C8 96.76(8) . 4_454 ?
O5 Cd2 C8 27.50(8) 4_454 4_454 ?
N4 Cd2 C8 170.58(8) 4_454 4_454 ?
N3 Cd2 C8 101.26(8) 4_454 4_454 ?
O13 Cd2 C8 28.16(7) 4_454 4_454 ?
O1 Cd2 C8 98.23(7) . 4_454 ?
O2 Cd2 C8 100.41(7) 1_565 4_454 ?
C14 O1 Cd1 109.50(17) . . ?
C14 O1 Cd2 132.13(17) . . ?
Cd1 O1 Cd2 118.30(8) . . ?
C14 O2 Cd2 134.88(18) . 1_545 ?
C1 O3 Cd2 112.27(17) . . ?
C1 O4 Cd1 126.39(17) . . ?
C8 O5 Cd2 92.19(17) . 4_444 ?
C17 O7 H7 109.5 . . ?
C2 O11 H11 109.5 . . ?
C8 O13 Cd1 145.55(18) . 4_454 ?
C8 O13 Cd2 89.10(16) . 4_444 ?
Cd1 O13 Cd2 120.15(8) 4_454 4_444 ?
C7 N1 C3 118.1(3) . . ?
C7 N1 Cd1 125.0(2) . . ?
C3 N1 Cd1 115.33(19) . . ?
C12 N2 N3 108.1(2) . . ?
C12 N2 Cd1 115.86(18) . . ?
N3 N2 Cd1 134.40(17) . . ?
C6 N3 N2 107.7(2) . . ?
C6 N3 Cd2 114.68(18) . 4_444 ?
N2 N3 Cd2 136.56(17) . 4_444 ?
C21 N4 C5 118.5(3) . . ?
C21 N4 Cd2 121.9(2) . 4_444 ?
C5 N4 Cd2 118.24(19) . 4_444 ?
C6 N5 C12 105.9(2) . . ?
C6 N5 N6 123.0(2) . . ?
C12 N5 N6 130.7(2) . . ?
N5 N6 H6A 108.7 . . ?
N5 N6 H6B 108.7 . . ?
H6A N6 H6B 109.9 . . ?
O4 C1 O3 125.0(3) . . ?
O4 C1 C25 117.9(2) . . ?
O3 C1 C25 117.2(2) . . ?
O12 C2 O11 125.3(3) . . ?
O12 C2 C13 121.1(3) . . ?
O11 C2 C13 113.5(2) . . ?
N1 C3 C27 122.7(3) . . ?
N1 C3 C12 112.9(2) . . ?
C27 C3 C12 124.2(3) . . ?
C9 C4 C19 119.5(2) . . ?
C9 C4 C14 120.7(2) . . ?
C19 C4 C14 119.7(2) . . ?
N4 C5 C23 122.4(3) . . ?
N4 C5 C6 113.0(3) . . ?
C23 C5 C6 124.6(3) . . ?
N3 C6 N5 109.4(2) . . ?
N3 C6 C5 121.9(3) . . ?
N5 C6 C5 128.6(3) . . ?
N1 C7 C24 122.7(3) . . ?
N1 C7 H7A 118.6 . . ?
C24 C7 H7A 118.6 . . ?
O5 C8 O13 122.4(3) . . ?
O5 C8 C19 118.2(2) . . ?
O13 C8 C19 119.1(2) . . ?
O5 C8 Cd2 60.31(14) . 4_444 ?
O13 C8 Cd2 62.74(14) . 4_444 ?
C19 C8 Cd2 166.65(19) . 4_444 ?
C18 C9 C4 121.3(3) . . ?
C18 C9 H9A 119.4 . . ?
C4 C9 H9A 119.4 . . ?
C13 C10 C25 120.8(3) 2_554 . ?
C13 C10 H10A 119.6 2_554 . ?
C25 C10 H10A 119.6 . . ?
O10 C11 O9 125.7(3) . . ?
O10 C11 C18 119.1(2) . . ?
O9 C11 C18 115.1(2) . . ?
N2 C12 N5 108.9(2) . . ?
N2 C12 C3 122.3(2) . . ?
N5 C12 C3 127.9(2) . . ?
C10 C13 C25 120.0(2) 2_554 . ?
C10 C13 C2 119.1(2) 2_554 . ?
C25 C13 C2 120.4(2) . . ?
O2 C14 O1 124.5(3) . . ?
O2 C14 C4 118.7(2) . . ?
O1 C14 C4 116.8(2) . . ?
C20 C15 C19 120.9(3) . . ?
C20 C15 H15A 119.5 . . ?
C19 C15 H15A 119.5 . . ?
C26 C16 C23 119.7(3) . . ?
C26 C16 H16A 120.1 . . ?
C23 C16 H16A 120.1 . . ?
O8 C17 O7 124.4(3) . . ?
O8 C17 C20 122.2(3) . . ?
O7 C17 C20 113.3(2) . . ?
C9 C18 C20 118.8(3) . . ?
C9 C18 C11 119.2(3) . . ?
C20 C18 C11 121.6(2) . . ?
C15 C19 C4 119.4(2) . . ?
C15 C19 C8 117.5(2) . . ?
C4 C19 C8 122.7(2) . . ?
C15 C20 C18 119.9(2) . . ?
C15 C20 C17 117.8(2) . . ?
C18 C20 C17 122.2(2) . . ?
N4 C21 C26 122.9(3) . . ?
N4 C21 H21A 118.6 . . ?
C26 C21 H21A 118.6 . . ?
C24 C22 C27 119.5(3) . . ?
C24 C22 H22A 120.2 . . ?
C27 C22 H22A 120.2 . . ?
C16 C23 C5 118.2(3) . . ?
C16 C23 H23A 120.9 . . ?
C5 C23 H23A 120.9 . . ?
C22 C24 C7 118.7(3) . . ?
C22 C24 H24A 120.6 . . ?
C7 C24 H24A 120.6 . . ?
C10 C25 C13 119.0(2) . . ?
C10 C25 C1 119.7(2) . . ?
C13 C25 C1 121.3(2) . . ?
C21 C26 C16 118.3(3) . . ?
C21 C26 H26A 120.9 . . ?
C16 C26 H26A 120.9 . . ?
C3 C27 C22 117.9(3) . . ?
C3 C27 H27A 121.0 . . ?
C22 C27 H27A 121.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N2 N3 C6 -0.3(3) . . . . ?
Cd1 N2 N3 C6 164.1(2) . . . . ?
C12 N2 N3 Cd2 -167.2(2) . . . 4_444 ?
Cd1 N2 N3 Cd2 -2.7(4) . . . 4_444 ?
Cd1 O4 C1 O3 88.5(3) . . . . ?
Cd1 O4 C1 C25 -93.3(3) . . . . ?
Cd2 O3 C1 O4 -3.2(3) . . . . ?
Cd2 O3 C1 C25 178.52(17) . . . . ?
C7 N1 C3 C27 3.6(4) . . . . ?
Cd1 N1 C3 C27 -163.1(2) . . . . ?
C7 N1 C3 C12 -173.0(2) . . . . ?
Cd1 N1 C3 C12 20.3(3) . . . . ?
C21 N4 C5 C23 -0.9(4) . . . . ?
Cd2 N4 C5 C23 166.0(2) 4_444 . . . ?
C21 N4 C5 C6 177.3(3) . . . . ?
Cd2 N4 C5 C6 -15.9(3) 4_444 . . . ?
N2 N3 C6 N5 1.6(3) . . . . ?
Cd2 N3 C6 N5 171.67(17) 4_444 . . . ?
N2 N3 C6 C5 -174.4(2) . . . . ?
Cd2 N3 C6 C5 -4.4(3) 4_444 . . . ?
C12 N5 C6 N3 -2.2(3) . . . . ?
N6 N5 C6 N3 -176.0(2) . . . . ?
C12 N5 C6 C5 173.5(3) . . . . ?
N6 N5 C6 C5 -0.2(5) . . . . ?
N4 C5 C6 N3 13.6(4) . . . . ?
C23 C5 C6 N3 -168.3(3) . . . . ?
N4 C5 C6 N5 -161.6(3) . . . . ?
C23 C5 C6 N5 16.5(5) . . . . ?
C3 N1 C7 C24 0.8(4) . . . . ?
Cd1 N1 C7 C24 166.0(2) . . . . ?
Cd2 O5 C8 O13 9.4(3) 4_444 . . . ?
Cd2 O5 C8 C19 -164.8(2) 4_444 . . . ?
Cd1 O13 C8 O5 140.7(3) 4_454 . . . ?
Cd2 O13 C8 O5 -9.2(3) 4_444 . . . ?
Cd1 O13 C8 C19 -45.1(4) 4_454 . . . ?
Cd2 O13 C8 C19 165.0(2) 4_444 . . . ?
Cd1 O13 C8 Cd2 149.9(3) 4_454 . . 4_444 ?
C19 C4 C9 C18 -2.4(4) . . . . ?
C14 C4 C9 C18 174.4(3) . . . . ?
N3 N2 C12 N5 -1.1(3) . . . . ?
Cd1 N2 C12 N5 -168.75(16) . . . . ?
N3 N2 C12 C3 168.6(2) . . . . ?
Cd1 N2 C12 C3 0.9(3) . . . . ?
C6 N5 C12 N2 2.0(3) . . . . ?
N6 N5 C12 N2 175.1(3) . . . . ?
C6 N5 C12 C3 -166.9(3) . . . . ?
N6 N5 C12 C3 6.2(5) . . . . ?
N1 C3 C12 N2 -14.8(4) . . . . ?
C27 C3 C12 N2 168.6(3) . . . . ?
N1 C3 C12 N5 152.7(3) . . . . ?
C27 C3 C12 N5 -23.8(5) . . . . ?
O12 C2 C13 C10 124.4(3) . . . 2_554 ?
O11 C2 C13 C10 -51.3(4) . . . 2_554 ?
O12 C2 C13 C25 -46.9(4) . . . . ?
O11 C2 C13 C25 137.4(3) . . . . ?
Cd2 O2 C14 O1 98.2(3) 1_545 . . . ?
Cd2 O2 C14 C4 -80.5(3) 1_545 . . . ?
Cd1 O1 C14 O2 -32.8(3) . . . . ?
Cd2 O1 C14 O2 144.1(2) . . . . ?
Cd1 O1 C14 C4 146.0(2) . . . . ?
Cd2 O1 C14 C4 -37.2(4) . . . . ?
C9 C4 C14 O2 -58.1(4) . . . . ?
C19 C4 C14 O2 118.7(3) . . . . ?
C9 C4 C14 O1 123.1(3) . . . . ?
C19 C4 C14 O1 -60.1(3) . . . . ?
C4 C9 C18 C20 -1.1(4) . . . . ?
C4 C9 C18 C11 -174.2(2) . . . . ?
O10 C11 C18 C9 -52.7(4) . . . . ?
O9 C11 C18 C9 124.4(3) . . . . ?
O10 C11 C18 C20 134.3(3) . . . . ?
O9 C11 C18 C20 -48.5(4) . . . . ?
C20 C15 C19 C4 -2.8(4) . . . . ?
C20 C15 C19 C8 -176.2(2) . . . . ?
C9 C4 C19 C15 4.3(4) . . . . ?
C14 C4 C19 C15 -172.5(2) . . . . ?
C9 C4 C19 C8 177.4(2) . . . . ?
C14 C4 C19 C8 0.5(4) . . . . ?
O5 C8 C19 C15 132.4(3) . . . . ?
O13 C8 C19 C15 -42.1(4) . . . . ?
Cd2 C8 C19 C15 52.4(9) 4_444 . . . ?
O5 C8 C19 C4 -40.8(4) . . . . ?
O13 C8 C19 C4 144.8(3) . . . . ?
Cd2 C8 C19 C4 -120.8(8) 4_444 . . . ?
C19 C15 C20 C18 -0.7(4) . . . . ?
C19 C15 C20 C17 -175.9(3) . . . . ?
C9 C18 C20 C15 2.6(4) . . . . ?
C11 C18 C20 C15 175.6(2) . . . . ?
C9 C18 C20 C17 177.6(3) . . . . ?
C11 C18 C20 C17 -9.5(4) . . . . ?
O8 C17 C20 C15 137.6(3) . . . . ?
O7 C17 C20 C15 -38.7(4) . . . . ?
O8 C17 C20 C18 -37.5(4) . . . . ?
O7 C17 C20 C18 146.2(3) . . . . ?
C5 N4 C21 C26 -0.1(4) . . . . ?
Cd2 N4 C21 C26 -166.5(2) 4_444 . . . ?
C26 C16 C23 C5 -0.7(5) . . . . ?
N4 C5 C23 C16 1.3(4) . . . . ?
C6 C5 C23 C16 -176.7(3) . . . . ?
C27 C22 C24 C7 3.6(5) . . . . ?
N1 C7 C24 C22 -4.3(5) . . . . ?
C13 C10 C25 C13 1.2(4) 2_554 . . . ?
C13 C10 C25 C1 -178.3(2) 2_554 . . . ?
C10 C13 C25 C10 -5.6(4) 2_554 . . . ?
C2 C13 C25 C10 165.7(3) . . . . ?
C10 C13 C25 C1 173.9(3) 2_554 . . . ?
C2 C13 C25 C1 -14.8(4) . . . . ?
O4 C1 C25 C10 -33.6(4) . . . . ?
O3 C1 C25 C10 144.7(3) . . . . ?
O4 C1 C25 C13 146.9(3) . . . . ?
O3 C1 C25 C13 -34.7(4) . . . . ?
N4 C21 C26 C16 0.7(5) . . . . ?
C23 C16 C26 C21 -0.2(5) . . . . ?
N1 C3 C27 C22 -4.1(4) . . . . ?
C12 C3 C27 C22 172.1(3) . . . . ?
C24 C22 C27 C3 0.4(4) . . . . ?

_refine_diff_density_max         0.767
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.118

