# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

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

data_mo_wxw4_0m
_database_code_depnum_ccdc_archive 'CCDC 1867800'
loop_
_audit_author_name
_audit_author_address
'xiuwen wang'
;School of Chemistry and Materials Science, Heilongjiang University
China
;
_audit_update_record             
;
2018-09-14 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_absolute_configuration rm
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 Co O10'
_chemical_formula_sum            'C28 H20 Co O10'
_chemical_formula_weight         575.37

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)   '

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

_cell_length_a                   4.51500(10)
_cell_length_b                   20.3360(5)
_cell_length_c                   13.1788(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.5410(10)
_cell_angle_gamma                90.00
_cell_volume                     1204.38(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9915
_cell_measurement_theta_min      6.528
_cell_measurement_theta_max      56.540

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             590
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8603
_exptl_absorpt_correction_T_max  0.8730
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15713
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         28.28
_reflns_number_total             5871
_reflns_number_gt                5506
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0246P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(8)
_refine_ls_number_reflns         5871
_refine_ls_number_parameters     354
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0577
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3670(4) 0.82215(8) 0.28905(14) 0.0258(4) Uani 1 1 d . . .
C2 C 0.5588(4) 0.76381(8) 0.30855(14) 0.0270(4) Uani 1 1 d . . .
C3 C 0.5258(4) 0.71024(8) 0.24540(14) 0.0290(4) Uani 1 1 d . . .
H3 H 0.3914 0.7121 0.1874 0.035 Uiso 1 1 calc R . .
C4 C 0.6921(4) 0.65241(8) 0.26697(14) 0.0269(4) Uani 1 1 d . . .
C5 C 0.8994(4) 0.64980(8) 0.35425(13) 0.0254(3) Uani 1 1 d . . .
C6 C 0.9366(4) 0.70670(9) 0.41651(14) 0.0306(4) Uani 1 1 d . . .
H6 H 1.0768 0.7063 0.4731 0.037 Uiso 1 1 calc R . .
C7 C 0.7710(4) 0.76180(9) 0.39505(15) 0.0314(4) Uani 1 1 d . . .
H7 H 0.7973 0.7983 0.4374 0.038 Uiso 1 1 calc R . .
C8 C 0.6486(5) 0.59558(9) 0.20472(15) 0.0346(4) Uani 1 1 d . . .
H8 H 0.5159 0.5971 0.1462 0.042 Uiso 1 1 calc R . .
C9 C 1.0012(4) 0.53601(8) 0.31824(13) 0.0262(4) Uani 1 1 d . . .
C10 C 1.0554(4) 0.59040(8) 0.37830(14) 0.0274(4) Uani 1 1 d . . .
H10 H 1.1948 0.5884 0.4350 0.033 Uiso 1 1 calc R . .
C11 C 1.3667(3) 0.46714(10) 0.41234(11) 0.0241(3) Uani 1 1 d . . .
H11 H 1.5236 0.4986 0.3999 0.029 Uiso 1 1 calc R . .
C12 C 1.2814(3) 0.47552(7) 0.52108(12) 0.0203(3) Uani 1 1 d . . .
C13 C 1.4771(5) 0.39769(9) 0.39762(15) 0.0333(4) Uani 1 1 d . . .
H13A H 1.5325 0.3929 0.3295 0.050 Uiso 1 1 calc R . .
H13B H 1.3219 0.3670 0.4085 0.050 Uiso 1 1 calc R . .
H13C H 1.6468 0.3893 0.4455 0.050 Uiso 1 1 calc R . .
C14 C 0.0813(4) 1.11071(8) 0.31267(14) 0.0280(4) Uani 1 1 d . . .
C15 C -0.0577(4) 1.17013(8) 0.26347(15) 0.0286(4) Uani 1 1 d . . .
C16 C -0.2832(4) 1.16078(9) 0.18749(15) 0.0294(4) Uani 1 1 d . . .
H16 H -0.3501 1.1184 0.1716 0.035 Uiso 1 1 calc R . .
C17 C -0.4154(4) 1.21513(9) 0.13283(14) 0.0288(4) Uani 1 1 d . . .
C18 C -0.3114(4) 1.27907(9) 0.15768(14) 0.0281(4) Uani 1 1 d . . .
C19 C -0.0806(4) 1.28735(9) 0.23829(15) 0.0322(4) Uani 1 1 d . . .
H19 H -0.0134 1.3294 0.2560 0.039 Uiso 1 1 calc R . .
C20 C 0.0435(4) 1.23415(9) 0.28998(15) 0.0332(4) Uani 1 1 d . . .
H20 H 0.1942 1.2402 0.3424 0.040 Uiso 1 1 calc R . .
C21 C -0.6466(5) 1.20702(9) 0.05259(15) 0.0346(4) Uani 1 1 d . . .
H21 H -0.7191 1.1651 0.0364 0.041 Uiso 1 1 calc R . .
C22 C -0.7628(4) 1.25959(9) -0.00062(15) 0.0355(4) Uani 1 1 d . . .
H22 H -0.9152 1.2536 -0.0525 0.043 Uiso 1 1 calc R . .
C23 C -0.6526(4) 1.32332(9) 0.02268(14) 0.0298(4) Uani 1 1 d . . .
C24 C -0.4340(4) 1.33346(9) 0.10118(15) 0.0313(4) Uani 1 1 d . . .
H24 H -0.3671 1.3758 0.1171 0.038 Uiso 1 1 calc R . .
C25 C -0.6153(4) 1.43028(9) -0.05381(14) 0.0306(4) Uani 1 1 d . . .
H25 H -0.4091 1.4235 -0.0252 0.037 Uiso 1 1 calc R . .
C26 C -0.6223(4) 1.44154(8) -0.16845(13) 0.0224(3) Uani 1 1 d . . .
C27 C -0.7421(6) 1.48911(11) -0.00348(18) 0.0511(6) Uani 1 1 d . . .
H27A H -0.7523 1.4801 0.0676 0.077 Uiso 1 1 calc R . .
H27B H -0.9383 1.4981 -0.0352 0.077 Uiso 1 1 calc R . .
H27C H -0.6166 1.5266 -0.0107 0.077 Uiso 1 1 calc R . .
C39 C 0.7984(4) 0.53917(9) 0.22967(15) 0.0332(4) Uani 1 1 d . . .
H39 H 0.7675 0.5023 0.1882 0.040 Uiso 1 1 calc R . .
Co1 Co 0.17348(4) 0.962436(11) 0.324824(15) 0.02139(6) Uani 1 1 d . . .
O1 O 0.2102(3) 0.82213(6) 0.19952(10) 0.0363(3) Uani 1 1 d . . .
O2 O 0.3549(3) 0.86646(6) 0.35161(9) 0.0280(3) Uani 1 1 d . . .
O3 O 1.1206(3) 0.47479(5) 0.33581(9) 0.0281(3) Uani 1 1 d . . .
O4 O 1.4758(3) 0.50388(6) 0.58259(9) 0.0255(3) Uani 1 1 d . . .
O5 O 1.0404(2) 0.45374(7) 0.54369(8) 0.0283(3) Uani 1 1 d . . .
O6 O 0.0051(3) 1.05595(6) 0.28553(11) 0.0320(3) Uani 1 1 d . . .
O7 O 0.2971(4) 1.12188(7) 0.38570(13) 0.0522(5) Uani 1 1 d . . .
O8 O -0.7862(3) 1.37273(7) -0.03652(11) 0.0387(3) Uani 1 1 d . . .
O9 O -0.8422(3) 1.41918(6) -0.22512(9) 0.0269(3) Uani 1 1 d . . .
O10 O -0.4091(3) 1.47256(7) -0.19627(9) 0.0292(3) 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
C1 O2 1.226(2) . ?
C1 O1 1.316(2) . ?
C1 C2 1.477(2) . ?
C2 C3 1.370(2) . ?
C2 C7 1.417(2) . ?
C3 C4 1.409(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.412(2) . ?
C4 C8 1.420(2) . ?
C5 C10 1.419(2) . ?
C5 C6 1.419(2) . ?
C6 C7 1.361(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C39 1.356(3) . ?
C8 H8 0.9300 . ?
C9 O3 1.3675(19) . ?
C9 C10 1.368(2) . ?
C9 C39 1.414(2) . ?
C10 H10 0.9300 . ?
C11 O3 1.4352(17) . ?
C11 C13 1.516(3) . ?
C11 C12 1.529(2) . ?
C11 H11 0.9800 . ?
C12 O5 1.238(2) . ?
C12 O4 1.2738(18) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 O6 1.209(2) . ?
C14 O7 1.321(2) . ?
C14 C15 1.482(2) . ?
C15 C16 1.370(3) . ?
C15 C20 1.413(3) . ?
C16 C17 1.419(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.410(3) . ?
C17 C21 1.422(3) . ?
C18 C24 1.416(2) . ?
C18 C19 1.424(3) . ?
C19 C20 1.369(2) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.356(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.411(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(3) . ?
C23 O8 1.375(2) . ?
C24 H24 0.9300 . ?
C25 O8 1.432(2) . ?
C25 C27 1.507(3) . ?
C25 C26 1.525(3) . ?
C25 H25 0.9800 . ?
C26 O10 1.236(2) . ?
C26 O9 1.268(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C39 H39 0.9300 . ?
Co1 O5 2.0711(12) 2_656 ?
Co1 O4 2.0817(11) 2_756 ?
Co1 O9 2.0875(11) 2_445 ?
Co1 O6 2.0945(12) . ?
Co1 O10 2.0958(12) 2_545 ?
Co1 O2 2.1328(12) . ?
O4 Co1 2.0817(11) 2_746 ?
O5 Co1 2.0711(12) 2_646 ?
O9 Co1 2.0875(11) 2_455 ?
O10 Co1 2.0958(12) 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
O2 C1 O1 123.23(15) . . ?
O2 C1 C2 122.47(15) . . ?
O1 C1 C2 114.30(15) . . ?
C3 C2 C7 119.41(16) . . ?
C3 C2 C1 120.36(16) . . ?
C7 C2 C1 120.19(15) . . ?
C2 C3 C4 121.09(16) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 119.60(16) . . ?
C3 C4 C8 121.43(16) . . ?
C5 C4 C8 118.93(15) . . ?
C4 C5 C10 119.32(15) . . ?
C4 C5 C6 118.19(15) . . ?
C10 C5 C6 122.45(15) . . ?
C7 C6 C5 121.26(16) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 120.40(16) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C39 C8 C4 120.70(16) . . ?
C39 C8 H8 119.6 . . ?
C4 C8 H8 119.6 . . ?
O3 C9 C10 126.32(15) . . ?
O3 C9 C39 113.24(14) . . ?
C10 C9 C39 120.42(16) . . ?
C9 C10 C5 120.11(15) . . ?
C9 C10 H10 119.9 . . ?
C5 C10 H10 119.9 . . ?
O3 C11 C13 104.64(14) . . ?
O3 C11 C12 113.50(12) . . ?
C13 C11 C12 109.84(15) . . ?
O3 C11 H11 109.6 . . ?
C13 C11 H11 109.6 . . ?
C12 C11 H11 109.6 . . ?
O5 C12 O4 125.21(15) . . ?
O5 C12 C11 119.51(13) . . ?
O4 C12 C11 115.25(14) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O6 C14 O7 122.85(15) . . ?
O6 C14 C15 121.67(16) . . ?
O7 C14 C15 115.46(16) . . ?
C16 C15 C20 120.55(16) . . ?
C16 C15 C14 117.39(16) . . ?
C20 C15 C14 122.02(16) . . ?
C15 C16 C17 120.62(17) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.06(16) . . ?
C18 C17 C21 118.93(16) . . ?
C16 C17 C21 122.00(17) . . ?
C17 C18 C24 119.58(16) . . ?
C17 C18 C19 119.04(16) . . ?
C24 C18 C19 121.38(17) . . ?
C20 C19 C18 120.83(16) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C15 119.88(16) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
C22 C21 C17 120.85(17) . . ?
C22 C21 H21 119.6 . . ?
C17 C21 H21 119.6 . . ?
C21 C22 C23 120.06(17) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 O8 124.13(17) . . ?
C24 C23 C22 120.92(16) . . ?
O8 C23 C22 114.93(15) . . ?
C23 C24 C18 119.63(17) . . ?
C23 C24 H24 120.2 . . ?
C18 C24 H24 120.2 . . ?
O8 C25 C27 110.20(17) . . ?
O8 C25 C26 108.68(14) . . ?
C27 C25 C26 110.14(16) . . ?
O8 C25 H25 109.3 . . ?
C27 C25 H25 109.3 . . ?
C26 C25 H25 109.3 . . ?
O10 C26 O9 126.62(16) . . ?
O10 C26 C25 115.35(14) . . ?
O9 C26 C25 118.03(15) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C8 C39 C9 120.45(16) . . ?
C8 C39 H39 119.8 . . ?
C9 C39 H39 119.8 . . ?
O5 Co1 O4 86.21(5) 2_656 2_756 ?
O5 Co1 O9 97.30(5) 2_656 2_445 ?
O4 Co1 O9 176.17(6) 2_756 2_445 ?
O5 Co1 O6 95.56(6) 2_656 . ?
O4 Co1 O6 90.85(5) 2_756 . ?
O9 Co1 O6 90.35(5) 2_445 . ?
O5 Co1 O10 177.17(5) 2_656 2_545 ?
O4 Co1 O10 91.00(5) 2_756 2_545 ?
O9 Co1 O10 85.48(5) 2_445 2_545 ?
O6 Co1 O10 84.92(5) . 2_545 ?
O5 Co1 O2 89.20(5) 2_656 . ?
O4 Co1 O2 90.87(5) 2_756 . ?
O9 Co1 O2 87.65(5) 2_445 . ?
O6 Co1 O2 175.04(6) . . ?
O10 Co1 O2 90.39(5) 2_545 . ?
C1 O2 Co1 127.05(11) . . ?
C9 O3 C11 118.91(13) . . ?
C12 O4 Co1 128.90(10) . 2_746 ?
C12 O5 Co1 131.51(11) . 2_646 ?
C14 O6 Co1 132.59(12) . . ?
C23 O8 C25 118.29(14) . . ?
C26 O9 Co1 133.83(10) . 2_455 ?
C26 O10 Co1 131.33(11) . 2 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.042
####################################################################### 
# 
# 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_1004
_database_code_depnum_ccdc_archive 'CCDC 1965708'
loop_
_audit_author_name
_audit_author_address
'Liqing Zhang'
;Heilongjiang University
China
;
_audit_update_record             
;
2019-11-14 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C124 H98 Cd6 N12 O35'
_chemical_formula_weight         2990.54

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)
_chemical_absolute_configuration ad

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

_cell_length_a                   10.7678(12)
_cell_length_b                   43.169(5)
_cell_length_c                   14.1953(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.803(4)
_cell_angle_gamma                90.00
_cell_volume                     6434.5(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    31848
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2988
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7934
_exptl_absorpt_correction_T_max  0.8839
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      303(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            99283
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         28.30
_reflns_number_total             31848
_reflns_number_gt                25861
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0721P)²+4.5264P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.050(17)
_refine_ls_number_reflns         31848
_refine_ls_number_parameters     1602
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1348
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.46434(4) 1.210190(10) 0.35978(4) 0.05560(12) Uani 1 1 d . . .
Cd2 Cd -0.58371(5) 1.024427(9) 0.24264(4) 0.05539(12) Uani 1 1 d . . .
Cd3 Cd -0.33701(4) 0.975499(8) 0.15186(3) 0.04213(9) Uani 1 1 d . . .
Cd4 Cd 0.22257(4) 0.893830(13) 0.58372(4) 0.05813(12) Uani 1 1 d . . .
Cd5 Cd -0.29280(4) 0.802600(9) 0.18466(3) 0.04563(9) Uani 1 1 d . . .
Cd6 Cd 0.11796(5) 0.617657(13) 0.23944(4) 0.06433(13) Uani 1 1 d . . .
C1 C -0.5133(7) 1.2785(2) 0.2615(6) 0.074(2) Uani 1 1 d . . .
H1A H -0.5206 1.2677 0.2039 0.088 Uiso 1 1 calc R . .
C2 C -0.5337(9) 1.3107(2) 0.2574(7) 0.081(2) Uani 1 1 d . . .
H2A H -0.5582 1.3210 0.1987 0.098 Uiso 1 1 calc R . .
C3 C -0.5167(7) 1.32558(19) 0.3401(8) 0.078(2) Uani 1 1 d . . .
H3A H -0.5259 1.3470 0.3392 0.093 Uiso 1 1 calc R . .
C4 C -0.4853(6) 1.31040(17) 0.4298(6) 0.0632(17) Uani 1 1 d . . .
C5 C -0.4687(8) 1.3264(2) 0.5243(8) 0.086(3) Uani 1 1 d . . .
H5A H -0.4822 1.3476 0.5267 0.103 Uiso 1 1 calc R . .
C6 C -0.4357(7) 1.3108(2) 0.6022(6) 0.072(2) Uani 1 1 d . . .
H6A H -0.4242 1.3215 0.6605 0.087 Uiso 1 1 calc R . .
C7 C -0.4151(7) 1.27757(19) 0.6058(5) 0.0645(19) Uani 1 1 d . . .
C8 C -0.3846(10) 1.2617(3) 0.6902(7) 0.089(3) Uani 1 1 d . . .
H8A H -0.3823 1.2715 0.7489 0.107 Uiso 1 1 calc R . .
C9 C -0.3593(11) 1.2329(4) 0.6871(7) 0.113(4) Uani 1 1 d . . .
H9A H -0.3275 1.2225 0.7448 0.135 Uiso 1 1 calc R . .
C10 C -0.3786(9) 1.2150(3) 0.5939(8) 0.092(3) Uani 1 1 d . . .
H10 H -0.3661 1.1937 0.5933 0.110 Uiso 1 1 calc R . .
C11 C -0.4297(6) 1.26195(15) 0.5193(5) 0.0519(14) Uani 1 1 d . . .
C12 C -0.4683(5) 1.27812(15) 0.4279(5) 0.0493(13) Uani 1 1 d . . .
C13 C -0.6671(6) 1.17340(15) 0.3535(4) 0.0495(13) Uani 1 1 d . . .
C14 C -0.7808(5) 1.15241(13) 0.3486(4) 0.0441(12) Uani 1 1 d . . .
C15 C -0.9006(5) 1.16216(15) 0.3100(5) 0.0484(13) Uani 1 1 d . . .
H15A H -0.9148 1.1818 0.2824 0.058 Uiso 1 1 calc R . .
C16 C -1.0047(6) 1.14206(15) 0.3120(5) 0.0545(15) Uani 1 1 d . . .
C17 C -0.9846(6) 1.11363(15) 0.3529(5) 0.0556(15) Uani 1 1 d . . .
H17A H -1.0531 1.1005 0.3529 0.067 Uiso 1 1 calc R . .
C18 C -0.8648(7) 1.10427(15) 0.3938(5) 0.0547(15) Uani 1 1 d . . .
C19 C -0.7595(6) 1.12346(15) 0.3923(5) 0.0540(14) Uani 1 1 d . . .
H19A H -0.6772 1.1169 0.4200 0.065 Uiso 1 1 calc R . .
C20 C -1.1697(7) 1.17719(19) 0.2297(7) 0.074(2) Uani 1 1 d . . .
H20A H -1.0983 1.1918 0.2415 0.089 Uiso 1 1 calc R . .
C21 C -1.2120(14) 1.1711(3) 0.1217(9) 0.134(5) Uani 1 1 d . . .
H21A H -1.1395 1.1655 0.0964 0.201 Uiso 1 1 calc R . .
H21B H -1.2500 1.1895 0.0898 0.201 Uiso 1 1 calc R . .
H21C H -1.2731 1.1546 0.1106 0.201 Uiso 1 1 calc R . .
C22 C -1.2781(5) 1.19025(15) 0.2741(6) 0.0561(16) Uani 1 1 d . . .
C23 C -0.7297(8) 1.06132(18) 0.4701(5) 0.0699(19) Uani 1 1 d . . .
H23A H -0.6710 1.0762 0.5088 0.084 Uiso 1 1 calc R . .
C24 C -0.7457(13) 1.0335(3) 0.5330(7) 0.115(4) Uani 1 1 d . . .
H24A H -0.7887 1.0399 0.5822 0.173 Uiso 1 1 calc R . .
H24B H -0.6634 1.0253 0.5627 0.173 Uiso 1 1 calc R . .
H24C H -0.7950 1.0178 0.4936 0.173 Uiso 1 1 calc R . .
C25 C -0.6750(7) 1.05024(14) 0.3896(5) 0.0592(17) Uani 1 1 d . . .
C26 C -0.5135(7) 1.09790(16) 0.2292(7) 0.071(2) Uani 1 1 d . . .
H26A H -0.4823 1.0961 0.2955 0.086 Uiso 1 1 calc R . .
C27 C -0.5101(8) 1.12657(16) 0.1860(8) 0.078(2) Uani 1 1 d . . .
H27A H -0.4721 1.1433 0.2225 0.093 Uiso 1 1 calc R . .
C28 C -0.5621(8) 1.13019(15) 0.0910(7) 0.072(2) Uani 1 1 d . . .
H28A H -0.5653 1.1498 0.0633 0.086 Uiso 1 1 calc R . .
C29 C -0.6112(6) 1.10472(13) 0.0337(6) 0.0614(18) Uani 1 1 d . . .
C30 C -0.6662(7) 1.10633(18) -0.0659(7) 0.074(2) Uani 1 1 d . . .
H30A H -0.6683 1.1254 -0.0968 0.089 Uiso 1 1 calc R . .
C31 C -0.7166(8) 1.08110(19) -0.1189(7) 0.074(2) Uani 1 1 d . . .
H31A H -0.7517 1.0830 -0.1847 0.088 Uiso 1 1 calc R . .
C32 C -0.7146(6) 1.05221(15) -0.0724(5) 0.0560(15) Uani 1 1 d . . .
C33 C -0.7645(6) 1.02500(18) -0.1243(6) 0.0638(16) Uani 1 1 d . . .
H33A H -0.7987 1.0258 -0.1904 0.077 Uiso 1 1 calc R . .
C34 C -0.7610(6) 0.99828(17) -0.0755(6) 0.0656(18) Uani 1 1 d . . .
H34A H -0.7930 0.9803 -0.1083 0.079 Uiso 1 1 calc R . .
C35 C -0.7101(6) 0.99714(15) 0.0237(5) 0.0588(16) Uani 1 1 d . . .
H35A H -0.7106 0.9783 0.0556 0.071 Uiso 1 1 calc R . .
C36 C -0.6629(5) 1.04966(12) 0.0270(5) 0.0470(13) Uani 1 1 d . . .
C37 C -0.6125(5) 1.07594(12) 0.0814(5) 0.0475(13) Uani 1 1 d . . .
C38 C -0.2686(6) 1.05030(15) 0.1343(6) 0.0580(15) Uani 1 1 d . . .
H38A H -0.2347 1.0485 0.2002 0.070 Uiso 1 1 calc R . .
C39 C -0.2667(6) 1.07944(14) 0.0864(6) 0.0627(19) Uani 1 1 d . . .
H39A H -0.2297 1.0964 0.1226 0.075 Uiso 1 1 calc R . .
C40 C -0.3149(6) 1.08331(15) -0.0061(7) 0.066(2) Uani 1 1 d . . .
H40A H -0.3118 1.1025 -0.0351 0.080 Uiso 1 1 calc R . .
C41 C -0.3719(6) 1.05736(15) -0.0609(6) 0.0563(16) Uani 1 1 d . . .
C42 C -0.4266(8) 1.0587(2) -0.1612(7) 0.074(2) Uani 1 1 d . . .
H42A H -0.4306 1.0777 -0.1930 0.089 Uiso 1 1 calc R . .
C43 C -0.4710(8) 1.0343(2) -0.2097(6) 0.078(2) Uani 1 1 d . . .
H43A H -0.5018 1.0361 -0.2761 0.094 Uiso 1 1 calc R . .
C44 C -0.4749(6) 1.00418(18) -0.1652(5) 0.0590(16) Uani 1 1 d . . .
C45 C -0.5247(7) 0.9765(2) -0.2139(5) 0.0714(19) Uani 1 1 d . . .
H45A H -0.5592 0.9769 -0.2801 0.086 Uiso 1 1 calc R . .
C46 C -0.5222(7) 0.94976(19) -0.1650(6) 0.0689(19) Uani 1 1 d . . .
H46A H -0.5517 0.9315 -0.1972 0.083 Uiso 1 1 calc R . .
C47 C -0.4754(7) 0.94970(17) -0.0667(6) 0.0648(18) Uani 1 1 d . . .
H47A H -0.4775 0.9312 -0.0335 0.078 Uiso 1 1 calc R . .
C48 C -0.4261(5) 1.00181(14) -0.0647(4) 0.0466(12) Uani 1 1 d . . .
C49 C -0.3701(5) 1.02884(12) -0.0126(4) 0.0427(12) Uani 1 1 d . . .
C50 C -0.5425(8) 0.9280(2) 0.5738(7) 0.076(2) Uani 1 1 d . . .
C51 C -0.4060(6) 0.93760(17) 0.5929(5) 0.0596(17) Uani 1 1 d . . .
C52 C -0.3761(6) 0.96141(18) 0.5400(5) 0.0650(18) Uani 1 1 d . . .
H52A H -0.4373 0.9709 0.4921 0.078 Uiso 1 1 calc R . .
C53 C -0.2500(6) 0.97111(15) 0.5604(4) 0.0541(14) Uani 1 1 d . . .
C54 C -0.1564(6) 0.95723(14) 0.6329(4) 0.0483(13) Uani 1 1 d . . .
H54A H -0.0725 0.9640 0.6440 0.058 Uiso 1 1 calc R . .
C55 C -0.1896(6) 0.93343(15) 0.6876(4) 0.0515(13) Uani 1 1 d . . .
C56 C -0.3187(6) 0.92269(18) 0.6682(6) 0.0634(18) Uani 1 1 d . . .
H56A H -0.3439 0.9066 0.7036 0.076 Uiso 1 1 calc R . .
C57 C -0.2869(9) 1.01220(14) 0.4400(5) 0.071(2) Uani 1 1 d . . .
H57A H -0.3685 1.0162 0.4577 0.085 Uiso 1 1 calc R . .
C58 C -0.2153(13) 1.04274(17) 0.4321(8) 0.128(6) Uani 1 1 d . . .
H58A H -0.2290 1.0569 0.4809 0.192 Uiso 1 1 calc R . .
H58B H -0.2466 1.0517 0.3694 0.192 Uiso 1 1 calc R . .
H58C H -0.1259 1.0386 0.4411 0.192 Uiso 1 1 calc R . .
C59 C -0.3066(6) 0.99500(12) 0.3431(4) 0.0475(13) Uani 1 1 d . . .
C60 C 0.0217(5) 0.92859(15) 0.7836(4) 0.0487(13) Uani 1 1 d . . .
H60A H 0.0282 0.9512 0.7876 0.058 Uiso 1 1 calc R . .
C61 C 0.0841(8) 0.9144(2) 0.8805(5) 0.076(2) Uani 1 1 d . . .
H61A H 0.0486 0.9234 0.9304 0.114 Uiso 1 1 calc R . .
H61B H 0.1741 0.9182 0.8939 0.114 Uiso 1 1 calc R . .
H61C H 0.0691 0.8924 0.8785 0.114 Uiso 1 1 calc R . .
C62 C 0.0885(5) 0.91675(15) 0.7072(4) 0.0483(13) Uani 1 1 d . . .
C63 C -0.1303(6) 0.93952(13) 0.1371(4) 0.0489(13) Uani 1 1 d . . .
C64 C -0.0278(5) 0.91694(12) 0.1266(4) 0.0427(11) Uani 1 1 d . . .
C65 C -0.0638(5) 0.89045(13) 0.0701(4) 0.0437(11) Uani 1 1 d . . .
H65A H -0.1494 0.8867 0.0434 0.052 Uiso 1 1 calc R . .
C66 C 0.0261(6) 0.87009(13) 0.0542(4) 0.0446(12) Uani 1 1 d . . .
C67 C 0.1535(5) 0.87451(12) 0.0985(4) 0.0410(11) Uani 1 1 d . . .
H67A H 0.2142 0.8601 0.0895 0.049 Uiso 1 1 calc R . .
C68 C 0.1899(5) 0.89990(12) 0.1553(4) 0.0396(11) Uani 1 1 d . . .
C69 C 0.0998(6) 0.92244(12) 0.1693(4) 0.0470(12) Uani 1 1 d . . .
H69A H 0.1250 0.9402 0.2056 0.056 Uiso 1 1 calc R . .
C70 C -0.1259(6) 0.83608(18) -0.0457(4) 0.0568(16) Uani 1 1 d . . .
H70A H -0.1722 0.8538 -0.0795 0.068 Uiso 1 1 calc R . .
C71 C -0.1216(9) 0.8109(3) -0.1168(7) 0.100(4) Uani 1 1 d . . .
H71A H -0.1326 0.8197 -0.1803 0.150 Uiso 1 1 calc R . .
H71B H -0.1887 0.7963 -0.1159 0.150 Uiso 1 1 calc R . .
H71C H -0.0409 0.8005 -0.0999 0.150 Uiso 1 1 calc R . .
C72 C -0.1915(8) 0.82551(19) 0.0358(7) 0.073(2) Uani 1 1 d . . .
C73 C 0.3679(5) 0.92205(12) 0.2756(4) 0.0411(11) Uani 1 1 d . . .
H73A H 0.3031 0.9265 0.3126 0.049 Uiso 1 1 calc R . .
C74 C 0.4792(8) 0.90523(17) 0.3378(6) 0.075(2) Uani 1 1 d . . .
H74A H 0.4523 0.8851 0.3538 0.113 Uiso 1 1 calc R . .
H74B H 0.5102 0.9168 0.3960 0.113 Uiso 1 1 calc R . .
H74C H 0.5458 0.9031 0.3032 0.113 Uiso 1 1 calc R . .
C75 C 0.4095(5) 0.95206(13) 0.2331(5) 0.0484(13) Uani 1 1 d . . .
C76 C 0.1338(7) 0.85580(18) 0.3809(5) 0.0625(16) Uani 1 1 d . . .
H76A H 0.1382 0.8754 0.3547 0.075 Uiso 1 1 calc R . .
C77 C 0.0976(8) 0.8322(2) 0.3194(6) 0.075(2) Uani 1 1 d . . .
H77A H 0.0798 0.8354 0.2529 0.090 Uiso 1 1 calc R . .
C78 C 0.0880(8) 0.8039(2) 0.3562(7) 0.086(2) Uani 1 1 d . . .
H78A H 0.0634 0.7873 0.3146 0.104 Uiso 1 1 calc R . .
C79 C 0.1147(6) 0.7988(2) 0.4586(6) 0.071(2) Uani 1 1 d . . .
C80 C 0.1050(9) 0.7692(2) 0.4974(9) 0.092(3) Uani 1 1 d . . .
H80A H 0.0822 0.7523 0.4568 0.110 Uiso 1 1 calc R . .
C81 C 0.1290(9) 0.7656(3) 0.5932(10) 0.101(3) Uani 1 1 d . . .
H81A H 0.1218 0.7462 0.6194 0.122 Uiso 1 1 calc R . .
C82 C 0.1668(9) 0.7925(2) 0.6575(7) 0.089(3) Uani 1 1 d . . .
C83 C 0.1989(13) 0.7902(3) 0.7597(10) 0.115(4) Uani 1 1 d . . .
H83A H 0.1974 0.7711 0.7899 0.138 Uiso 1 1 calc R . .
C84 C 0.2320(13) 0.8163(3) 0.8129(9) 0.122(4) Uani 1 1 d . . .
H84A H 0.2406 0.8159 0.8795 0.146 Uiso 1 1 calc R . .
C85 C 0.2539(11) 0.8450(3) 0.7652(7) 0.100(3) Uani 1 1 d . . .
H85A H 0.2897 0.8620 0.8014 0.120 Uiso 1 1 calc R . .
C86 C 0.1841(6) 0.8223(2) 0.6190(7) 0.068(2) Uani 1 1 d . . .
C87 C 0.1544(5) 0.82403(16) 0.5125(5) 0.0556(16) Uani 1 1 d . . .
C88 C -0.2078(7) 0.87127(15) 0.2835(5) 0.0551(14) Uani 1 1 d . . .
H88A H -0.2149 0.8772 0.2196 0.066 Uiso 1 1 calc R . .
C89 C -0.1780(6) 0.89343(14) 0.3530(5) 0.0569(15) Uani 1 1 d . . .
H89A H -0.1667 0.9139 0.3364 0.068 Uiso 1 1 calc R . .
C90 C -0.1651(6) 0.88520(15) 0.4467(5) 0.0588(16) Uani 1 1 d . . .
H90A H -0.1454 0.9001 0.4951 0.071 Uiso 1 1 calc R . .
C91 C -0.1812(5) 0.85470(14) 0.4703(4) 0.0453(12) Uani 1 1 d . . .
C92 C -0.1636(7) 0.84382(18) 0.5689(5) 0.0627(17) Uani 1 1 d . . .
H92A H -0.1425 0.8579 0.6195 0.075 Uiso 1 1 calc R . .
C93 C -0.1774(6) 0.81319(18) 0.5888(5) 0.0615(17) Uani 1 1 d . . .
H93A H -0.1631 0.8066 0.6527 0.074 Uiso 1 1 calc R . .
C94 C -0.2135(5) 0.79155(15) 0.5129(4) 0.0496(13) Uani 1 1 d . . .
C95 C -0.2364(7) 0.76031(19) 0.5299(6) 0.0686(19) Uani 1 1 d . . .
H95A H -0.2250 0.7529 0.5928 0.082 Uiso 1 1 calc R . .
C96 C -0.2765(7) 0.74026(17) 0.4516(6) 0.0653(18) Uani 1 1 d . . .
H96A H -0.2916 0.7195 0.4620 0.078 Uiso 1 1 calc R . .
C97 C -0.2932(7) 0.75154(14) 0.3604(5) 0.0565(15) Uani 1 1 d . . .
H97A H -0.3203 0.7379 0.3091 0.068 Uiso 1 1 calc R . .
C98 C -0.2331(5) 0.80087(13) 0.4157(4) 0.0420(11) Uani 1 1 d . . .
C99 C -0.2143(5) 0.83269(13) 0.3951(4) 0.0417(11) Uani 1 1 d . . .
C100 C -0.6460(12) 0.6409(3) 0.2423(17) 0.136(7) Uani 1 1 d . . .
C101 C -0.5205(9) 0.65582(19) 0.2341(9) 0.088(3) Uani 1 1 d . . .
C102 C -0.5131(8) 0.66943(18) 0.1445(8) 0.087(3) Uani 1 1 d . . .
H10C H -0.5823 0.6689 0.0921 0.105 Uiso 1 1 calc R . .
C103 C -0.4024(8) 0.68327(16) 0.1374(6) 0.073(2) Uani 1 1 d . . .
C104 C -0.2972(7) 0.68360(14) 0.2128(5) 0.0619(18) Uani 1 1 d . . .
H10D H -0.2212 0.6924 0.2053 0.074 Uiso 1 1 calc R . .
C105 C -0.3066(7) 0.67047(13) 0.3004(5) 0.0531(14) Uani 1 1 d . . .
C106 C -0.4221(8) 0.65650(18) 0.3079(7) 0.078(2) Uani 1 1 d . . .
H10E H -0.4289 0.6476 0.3661 0.094 Uiso 1 1 calc R . .
C107 C -0.3027(12) 0.71535(19) 0.0414(5) 0.091(3) Uani 1 1 d . . .
H10F H -0.2226 0.7038 0.0600 0.109 Uiso 1 1 calc R . .
C108 C -0.3192(18) 0.7246(2) -0.0632(7) 0.151(7) Uani 1 1 d . . .
H10G H -0.3150 0.7065 -0.1016 0.227 Uiso 1 1 calc R . .
H10H H -0.2528 0.7387 -0.0697 0.227 Uiso 1 1 calc R . .
H10I H -0.4005 0.7344 -0.0849 0.227 Uiso 1 1 calc R . .
C109 C -0.2917(11) 0.74378(15) 0.1041(5) 0.076(3) Uani 1 1 d . . .
C110 C -0.0891(6) 0.68185(15) 0.3710(5) 0.0536(14) Uani 1 1 d . . .
H11A H -0.0973 0.7027 0.3434 0.064 Uiso 1 1 calc R . .
C111 C -0.0066(8) 0.6826(2) 0.4741(5) 0.072(2) Uani 1 1 d . . .
H11B H -0.0355 0.6989 0.5099 0.108 Uiso 1 1 calc R . .
H11C H 0.0806 0.6862 0.4717 0.108 Uiso 1 1 calc R . .
H11D H -0.0135 0.6631 0.5052 0.108 Uiso 1 1 calc R . .
C112 C -0.0274(8) 0.65975(19) 0.3077(5) 0.0628(18) Uani 1 1 d . . .
C113 C -0.0484(6) 0.64282(15) 0.0330(5) 0.0582(15) Uani 1 1 d . . .
H11E H -0.0462 0.6611 0.0679 0.070 Uiso 1 1 calc R . .
C114 C -0.1048(7) 0.64359(18) -0.0648(5) 0.0633(17) Uani 1 1 d . . .
H11F H -0.1357 0.6619 -0.0957 0.076 Uiso 1 1 calc R . .
C115 C -0.1130(6) 0.6163(2) -0.1136(5) 0.0622(17) Uani 1 1 d . . .
H11G H -0.1542 0.6158 -0.1785 0.075 Uiso 1 1 calc R . .
C116 C -0.0613(5) 0.58936(17) -0.0684(5) 0.0541(15) Uani 1 1 d . . .
C117 C -0.0608(7) 0.5602(2) -0.1161(6) 0.076(2) Uani 1 1 d . . .
H11H H -0.0950 0.5587 -0.1821 0.091 Uiso 1 1 calc R . .
C118 C -0.0114(7) 0.53487(19) -0.0664(7) 0.074(2) Uani 1 1 d . . .
H11I H -0.0138 0.5161 -0.0988 0.088 Uiso 1 1 calc R . .
C119 C 0.0429(6) 0.53597(17) 0.0312(6) 0.0639(18) Uani 1 1 d . . .
C120 C 0.0994(8) 0.50986(18) 0.0827(8) 0.079(2) Uani 1 1 d . . .
H12A H 0.1013 0.4910 0.0516 0.095 Uiso 1 1 calc R . .
C121 C 0.1524(9) 0.5128(2) 0.1812(9) 0.094(3) Uani 1 1 d . . .
H12B H 0.1882 0.4957 0.2169 0.112 Uiso 1 1 calc R . .
C122 C 0.1517(9) 0.5417(2) 0.2264(7) 0.083(2) Uani 1 1 d . . .
H12C H 0.1867 0.5432 0.2923 0.099 Uiso 1 1 calc R . .
C123 C 0.0493(6) 0.56408(15) 0.0812(5) 0.0515(14) Uani 1 1 d . . .
C124 C -0.0042(5) 0.59141(14) 0.0315(4) 0.0451(12) Uani 1 1 d . . .
N1 N -0.4847(5) 1.26308(13) 0.3426(4) 0.0570(13) Uani 1 1 d . . .
N2 N -0.4141(5) 1.23099(13) 0.5129(4) 0.0594(13) Uani 1 1 d . . .
N3 N -0.5598(5) 1.07279(11) 0.1790(4) 0.0569(13) Uani 1 1 d . . .
N4 N -0.6605(4) 1.02190(11) 0.0750(4) 0.0480(11) Uani 1 1 d . . .
N5 N -0.3200(4) 1.02544(11) 0.0825(4) 0.0463(10) Uani 1 1 d . . .
N6 N -0.4260(4) 0.97518(11) -0.0152(3) 0.0462(10) Uani 1 1 d . . .
N7 N 0.1633(5) 0.85326(14) 0.4753(4) 0.0573(13) Uani 1 1 d . . .
N8 N 0.2233(6) 0.84662(18) 0.6718(5) 0.0697(17) Uani 1 1 d . . .
N9 N -0.2272(5) 0.84168(11) 0.3011(3) 0.0441(10) Uani 1 1 d . . .
N10 N -0.2728(5) 0.78146(11) 0.3397(4) 0.0464(11) Uani 1 1 d . . .
N11 N 0.0015(5) 0.61842(13) 0.0790(4) 0.0514(11) Uani 1 1 d . . .
N12 N 0.1028(6) 0.56710(14) 0.1788(4) 0.0629(14) Uani 1 1 d . . .
O1 O -0.6819(4) 1.19813(12) 0.3065(4) 0.0663(12) Uani 1 1 d . . .
O2 O -0.5608(5) 1.16503(12) 0.3994(5) 0.0755(15) Uani 1 1 d . . .
O3 O -1.1305(5) 1.14978(13) 0.2736(6) 0.093(2) Uani 1 1 d . . .
O4 O -1.2844(5) 1.18312(14) 0.3548(4) 0.0782(15) Uani 1 1 d . . .
O5 O -1.3589(5) 1.20789(15) 0.2233(4) 0.0773(15) Uani 1 1 d . . .
O6 O -0.8524(6) 1.07562(13) 0.4383(4) 0.0748(14) Uani 1 1 d . . .
O7 O -0.5555(5) 1.04874(14) 0.4003(4) 0.0817(17) Uani 1 1 d . . .
O8 O -0.7494(5) 1.04131(11) 0.3118(3) 0.0613(11) Uani 1 1 d . . .
O9 O -0.5684(6) 0.90291(18) 0.6023(6) 0.098(2) Uani 1 1 d . . .
O10 O -0.6246(7) 0.9441(3) 0.5269(8) 0.168(5) Uani 1 1 d . . .
O11 O -0.2022(5) 0.99439(11) 0.5144(4) 0.0723(15) Uani 1 1 d . . .
O12 O -0.3765(4) 1.00948(11) 0.2710(3) 0.0586(11) Uani 1 1 d . . .
O13 O -0.2545(5) 0.97132(11) 0.3315(4) 0.0665(12) Uani 1 1 d . . .
O14 O -0.1104(4) 0.91950(11) 0.7631(4) 0.0616(12) Uani 1 1 d . . .
O15 O 0.0330(4) 0.89995(12) 0.6431(3) 0.0603(11) Uani 1 1 d . . .
O16 O 0.2019(4) 0.92572(15) 0.7155(4) 0.0735(15) Uani 1 1 d . . .
O17 O -0.1009(5) 0.96727(10) 0.1576(4) 0.0672(13) Uani 1 1 d . . .
O18 O -0.2413(4) 0.93001(10) 0.1295(4) 0.0574(10) Uani 1 1 d . . .
O19 O 0.0026(4) 0.84499(10) -0.0057(3) 0.0514(9) Uani 1 1 d . . .
O20 O -0.3078(7) 0.8229(2) 0.0143(7) 0.133(3) Uani 1 1 d . . .
O21 O -0.1275(8) 0.81868(14) 0.1137(5) 0.092(2) Uani 1 1 d . . .
O22 O 0.3182(4) 0.90062(10) 0.1976(4) 0.0568(11) Uani 1 1 d . . .
O23 O 0.4777(4) 0.95024(10) 0.1750(3) 0.0553(10) Uani 1 1 d . . .
O24 O 0.3735(5) 0.97605(10) 0.2689(4) 0.0703(13) Uani 1 1 d . . .
O25 O -0.6608(11) 0.6305(3) 0.3112(13) 0.173(6) Uani 1 1 d . . .
O26 O -0.7323(8) 0.6402(3) 0.1663(9) 0.184(6) Uani 1 1 d . . .
O27 O -0.4023(8) 0.69510(13) 0.0488(4) 0.098(2) Uani 1 1 d . . .
O28 O -0.1869(7) 0.75364(13) 0.1471(4) 0.0878(18) Uani 1 1 d . . .
O29 O -0.3913(8) 0.75665(14) 0.1095(5) 0.098(2) Uani 1 1 d . . .
O30 O -0.2117(5) 0.67073(11) 0.3814(3) 0.0593(11) Uani 1 1 d . . .
O31 O 0.0605(7) 0.67083(17) 0.2766(5) 0.0925(18) Uani 1 1 d . . .
O32 O -0.0669(7) 0.63213(14) 0.2970(5) 0.0860(17) Uani 1 1 d . . .
O1W O 0.1506(8) 0.92548(17) 0.4522(5) 0.108(2) Uani 1 1 d . . .
H1WA H 0.1858 0.9205 0.4089 0.161 Uiso 1 1 d R . .
H1WB H 0.0965 0.9388 0.4315 0.161 Uiso 1 1 d R . .
O2W O 0.1415(11) 0.5960(2) 0.3925(5) 0.146(4) Uani 1 1 d . . .
H2WA H 0.1868 0.5806 0.3965 0.220 Uiso 1 1 d R . .
H2WB H 0.1618 0.6070 0.4394 0.220 Uiso 1 1 d R . .
O3W O -0.4896(5) 0.82522(12) 0.1636(4) 0.0687(12) Uani 1 1 d . . .
H3WA H -0.5170 0.8228 0.2126 0.103 Uiso 1 1 d R . .
H3WB H -0.5276 0.8144 0.1199 0.103 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.277(5) 1_655 ?
Cd1 N1 2.302(6) . ?
Cd1 N2 2.303(6) . ?
Cd1 O2 2.336(5) . ?
Cd1 O1 2.355(5) . ?
Cd1 O5 2.455(5) 1_655 ?
Cd1 C13 2.685(6) . ?
Cd1 C22 2.707(7) 1_655 ?
Cd2 O24 2.188(5) 1_455 ?
Cd2 O12 2.271(5) . ?
Cd2 N3 2.312(5) . ?
Cd2 O8 2.336(5) . ?
Cd2 N4 2.343(5) . ?
Cd2 O7 2.430(6) . ?
Cd2 C25 2.733(8) . ?
Cd3 O18 2.272(4) . ?
Cd3 O12 2.348(5) . ?
Cd3 N6 2.353(5) . ?
Cd3 O23 2.360(4) 1_455 ?
Cd3 N5 2.394(5) . ?
Cd3 O13 2.514(5) . ?
Cd3 O17 2.550(5) . ?
Cd3 C63 2.759(6) . ?
Cd4 O9 2.242(6) 1_655 ?
Cd4 O1W 2.305(7) . ?
Cd4 N7 2.326(6) . ?
Cd4 O16 2.372(6) . ?
Cd4 O15 2.390(5) . ?
Cd4 N8 2.390(6) . ?
Cd4 C62 2.694(6) . ?
Cd5 O3W 2.292(5) . ?
Cd5 O21 2.337(6) . ?
Cd5 N10 2.348(5) . ?
Cd5 N9 2.358(5) . ?
Cd5 O29 2.387(6) . ?
Cd5 O28 2.515(6) . ?
Cd5 O20 2.543(10) . ?
Cd6 O26 2.316(13) 1_655 ?
Cd6 O2W 2.327(7) . ?
Cd6 N12 2.339(6) . ?
Cd6 N11 2.345(5) . ?
Cd6 O32 2.396(7) . ?
Cd6 O25 2.439(12) 1_655 ?
Cd6 O31 2.464(7) . ?
Cd6 C112 2.713(7) . ?
Cd6 C100 2.725(13) 1_655 ?
C1 N1 1.305(10) . ?
C1 C2 1.408(12) . ?
C1 H1A 0.9300 . ?
C2 C3 1.316(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.404(12) . ?
C3 H3A 0.9300 . ?
C4 C12 1.407(10) . ?
C4 C5 1.484(11) . ?
C5 C6 1.276(14) . ?
C5 H5A 0.9300 . ?
C6 C7 1.452(12) . ?
C6 H6A 0.9300 . ?
C7 C8 1.356(14) . ?
C7 C11 1.378(9) . ?
C8 C9 1.275(17) . ?
C8 H8A 0.9300 . ?
C9 C10 1.507(17) . ?
C9 H9A 0.9300 . ?
C10 N2 1.323(11) . ?
C10 H10 0.9300 . ?
C11 N2 1.352(9) . ?
C11 C12 1.451(10) . ?
C12 N1 1.351(8) . ?
C13 O2 1.238(8) . ?
C13 O1 1.250(8) . ?
C13 C14 1.512(8) . ?
C14 C15 1.353(8) . ?
C14 C19 1.392(9) . ?
C15 C16 1.423(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.354(10) . ?
C16 O3 1.385(8) . ?
C17 C18 1.354(10) . ?
C17 H17A 0.9300 . ?
C18 O6 1.381(9) . ?
C18 C19 1.408(9) . ?
C19 H19A 0.9300 . ?
C20 O3 1.360(10) . ?
C20 C21 1.523(16) . ?
C20 C22 1.550(9) . ?
C20 H20A 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O4 1.203(9) . ?
C22 O5 1.256(9) . ?
C22 Cd1 2.707(6) 1_455 ?
C23 O6 1.437(10) . ?
C23 C25 1.476(12) . ?
C23 C24 1.529(11) . ?
C23 H23A 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O7 1.263(10) . ?
C25 O8 1.272(8) . ?
C26 N3 1.331(9) . ?
C26 C27 1.385(12) . ?
C26 H26A 0.9300 . ?
C27 C28 1.351(13) . ?
C27 H27A 0.9300 . ?
C28 C29 1.399(11) . ?
C28 H28A 0.9300 . ?
C29 C30 1.408(12) . ?
C29 C37 1.416(8) . ?
C30 C31 1.367(12) . ?
C30 H30A 0.9300 . ?
C31 C32 1.409(10) . ?
C31 H31A 0.9300 . ?
C32 C36 1.403(10) . ?
C32 C33 1.427(10) . ?
C33 C34 1.341(11) . ?
C33 H33A 0.9300 . ?
C34 C35 1.395(10) . ?
C34 H34A 0.9300 . ?
C35 N4 1.336(8) . ?
C35 H35A 0.9300 . ?
C36 N4 1.376(7) . ?
C36 C37 1.411(8) . ?
C37 N3 1.383(9) . ?
C38 N5 1.349(8) . ?
C38 C39 1.432(10) . ?
C38 H38A 0.9300 . ?
C39 C40 1.312(12) . ?
C39 H39A 0.9300 . ?
C40 C41 1.423(11) . ?
C40 H40A 0.9300 . ?
C41 C49 1.407(8) . ?
C41 C42 1.417(12) . ?
C42 C43 1.291(13) . ?
C42 H42A 0.9300 . ?
C43 C44 1.450(11) . ?
C43 H43A 0.9300 . ?
C44 C48 1.412(9) . ?
C44 C45 1.424(11) . ?
C45 C46 1.345(12) . ?
C45 H45A 0.9300 . ?
C46 C47 1.374(11) . ?
C46 H46A 0.9300 . ?
C47 N6 1.362(8) . ?
C47 H47A 0.9300 . ?
C48 N6 1.346(8) . ?
C48 C49 1.440(8) . ?
C49 N5 1.345(8) . ?
C50 O10 1.205(13) . ?
C50 O9 1.209(11) . ?
C50 C51 1.493(11) . ?
C51 C52 1.354(11) . ?
C51 C56 1.412(11) . ?
C52 C53 1.388(10) . ?
C52 H52A 0.9300 . ?
C53 O11 1.360(9) . ?
C53 C54 1.406(8) . ?
C54 C55 1.382(9) . ?
C54 H54A 0.9300 . ?
C55 O14 1.353(8) . ?
C55 C56 1.433(9) . ?
C56 H56A 0.9300 . ?
C57 O11 1.452(8) . ?
C57 C59 1.536(9) . ?
C57 C58 1.544(13) . ?
C57 H57A 0.9800 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 O13 1.194(7) . ?
C59 O12 1.290(7) . ?
C60 O14 1.442(7) . ?
C60 C62 1.517(9) . ?
C60 C61 1.521(9) . ?
C60 H60A 0.9800 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 O15 1.213(7) . ?
C62 O16 1.261(7) . ?
C63 O18 1.245(8) . ?
C63 O17 1.256(8) . ?
C63 C64 1.505(8) . ?
C64 C69 1.394(8) . ?
C64 C65 1.401(8) . ?
C65 C66 1.363(8) . ?
C65 H65A 0.9300 . ?
C66 O19 1.366(7) . ?
C66 C67 1.391(8) . ?
C67 C68 1.365(7) . ?
C67 H67A 0.9300 . ?
C68 O22 1.380(7) . ?
C68 C69 1.418(8) . ?
C69 H69A 0.9300 . ?
C70 O19 1.427(7) . ?
C70 C71 1.490(11) . ?
C70 C72 1.552(10) . ?
C70 H70A 0.9800 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 O21 1.203(11) . ?
C72 O20 1.226(11) . ?
C73 O22 1.452(7) . ?
C73 C74 1.508(9) . ?
C73 C75 1.537(7) . ?
C73 H73A 0.9800 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 O23 1.223(8) . ?
C75 O24 1.252(8) . ?
C76 N7 1.311(9) . ?
C76 C77 1.341(11) . ?
C76 H76A 0.9300 . ?
C77 C78 1.343(13) . ?
C77 H77A 0.9300 . ?
C78 C79 1.435(13) . ?
C78 H78A 0.9300 . ?
C79 C87 1.345(11) . ?
C79 C80 1.404(13) . ?
C80 C81 1.335(16) . ?
C80 H80A 0.9300 . ?
C81 C82 1.477(16) . ?
C81 H81A 0.9300 . ?
C82 C83 1.419(16) . ?
C82 C86 1.424(12) . ?
C83 C84 1.360(19) . ?
C83 H83A 0.9300 . ?
C84 C85 1.455(17) . ?
C84 H84A 0.9300 . ?
C85 N8 1.295(11) . ?
C85 H85A 0.9300 . ?
C86 N8 1.306(11) . ?
C86 C87 1.475(11) . ?
C87 N7 1.380(9) . ?
C88 N9 1.327(8) . ?
C88 C89 1.361(9) . ?
C88 H88A 0.9300 . ?
C89 C90 1.354(10) . ?
C89 H89A 0.9300 . ?
C90 C91 1.379(9) . ?
C90 H90A 0.9300 . ?
C91 C99 1.414(8) . ?
C91 C92 1.449(10) . ?
C92 C93 1.367(11) . ?
C92 H92A 0.9300 . ?
C93 C94 1.414(10) . ?
C93 H93A 0.9300 . ?
C94 C95 1.401(10) . ?
C94 C98 1.408(8) . ?
C95 C96 1.399(12) . ?
C95 H95A 0.9300 . ?
C96 C97 1.358(10) . ?
C96 H96A 0.9300 . ?
C97 N10 1.353(8) . ?
C97 H97A 0.9300 . ?
C98 N10 1.358(7) . ?
C98 C99 1.428(8) . ?
C99 N9 1.367(7) . ?
C100 O25 1.12(2) . ?
C100 O26 1.26(2) . ?
C100 C101 1.525(17) . ?
C100 Cd6 2.725(13) 1_455 ?
C101 C106 1.315(13) . ?
C101 C102 1.419(15) . ?
C102 C103 1.357(13) . ?
C102 H10C 0.9300 . ?
C103 O27 1.358(11) . ?
C103 C104 1.375(10) . ?
C104 C105 1.392(10) . ?
C104 H10D 0.9300 . ?
C105 O30 1.358(8) . ?
C105 C106 1.407(11) . ?
C106 H10E 0.9300 . ?
C107 O27 1.406(14) . ?
C107 C109 1.506(10) . ?
C107 C108 1.510(12) . ?
C107 H10F 0.9800 . ?
C108 H10G 0.9600 . ?
C108 H10H 0.9600 . ?
C108 H10I 0.9600 . ?
C109 O29 1.225(12) . ?
C109 O28 1.234(11) . ?
C110 O30 1.442(8) . ?
C110 C111 1.535(9) . ?
C110 C112 1.557(9) . ?
C110 H11A 0.9800 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
C111 H11D 0.9600 . ?
C112 O31 1.227(10) . ?
C112 O32 1.264(10) . ?
C113 N11 1.291(8) . ?
C113 C114 1.388(10) . ?
C113 H11E 0.9300 . ?
C114 C115 1.358(11) . ?
C114 H11F 0.9300 . ?
C115 C116 1.385(10) . ?
C115 H11G 0.9300 . ?
C116 C124 1.419(9) . ?
C116 C117 1.432(11) . ?
C117 C118 1.344(13) . ?
C117 H11H 0.9300 . ?
C118 C119 1.381(12) . ?
C118 H11I 0.9300 . ?
C119 C123 1.399(10) . ?
C119 C120 1.406(12) . ?
C120 C121 1.394(14) . ?
C120 H12A 0.9300 . ?
C121 C122 1.404(14) . ?
C121 H12B 0.9300 . ?
C122 N12 1.334(10) . ?
C122 H12C 0.9300 . ?
C123 N12 1.383(9) . ?
C123 C124 1.429(9) . ?
C124 N11 1.341(8) . ?
O4 Cd1 2.277(5) 1_455 ?
O5 Cd1 2.455(5) 1_455 ?
O9 Cd4 2.242(6) 1_455 ?
O23 Cd3 2.360(4) 1_655 ?
O24 Cd2 2.188(5) 1_655 ?
O25 Cd6 2.439(12) 1_455 ?
O26 Cd6 2.316(13) 1_455 ?
O1W H1WA 0.8200 . ?
O1W H1WB 0.8263 . ?
O2W H2WA 0.8200 . ?
O2W H2WB 0.8096 . ?
O3W H3WA 0.8200 . ?
O3W H3WB 0.8126 . ?

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 Cd1 N1 124.6(2) 1_655 . ?
O4 Cd1 N2 101.9(2) 1_655 . ?
N1 Cd1 N2 73.2(2) . . ?
O4 Cd1 O2 90.3(2) 1_655 . ?
N1 Cd1 O2 144.8(2) . . ?
N2 Cd1 O2 97.0(2) . . ?
O4 Cd1 O1 132.0(2) 1_655 . ?
N1 Cd1 O1 96.93(19) . . ?
N2 Cd1 O1 113.5(2) . . ?
O2 Cd1 O1 55.18(18) . . ?
O4 Cd1 O5 53.8(2) 1_655 1_655 ?
N1 Cd1 O5 90.3(2) . 1_655 ?
N2 Cd1 O5 135.1(2) . 1_655 ?
O2 Cd1 O5 117.7(2) . 1_655 ?
O1 Cd1 O5 109.80(19) . 1_655 ?
O4 Cd1 C13 112.7(2) 1_655 . ?
N1 Cd1 C13 121.7(2) . . ?
N2 Cd1 C13 106.33(18) . . ?
O2 Cd1 C13 27.44(19) . . ?
O1 Cd1 C13 27.75(18) . . ?
O5 Cd1 C13 117.68(19) 1_655 . ?
O4 Cd1 C22 26.2(2) 1_655 1_655 ?
N1 Cd1 C22 109.3(2) . 1_655 ?
N2 Cd1 C22 120.4(2) . 1_655 ?
O2 Cd1 C22 104.8(2) . 1_655 ?
O1 Cd1 C22 124.67(19) . 1_655 ?
O5 Cd1 C22 27.6(2) 1_655 1_655 ?
C13 Cd1 C22 118.35(18) . 1_655 ?
O24 Cd2 O12 86.24(18) 1_455 . ?
O24 Cd2 N3 167.0(2) 1_455 . ?
O12 Cd2 N3 97.79(19) . . ?
O24 Cd2 O8 90.96(18) 1_455 . ?
O12 Cd2 O8 145.68(16) . . ?
N3 Cd2 O8 92.54(19) . . ?
O24 Cd2 N4 95.07(19) 1_455 . ?
O12 Cd2 N4 106.19(17) . . ?
N3 Cd2 N4 71.94(19) . . ?
O8 Cd2 N4 108.13(16) . . ?
O24 Cd2 O7 104.1(2) 1_455 . ?
O12 Cd2 O7 92.41(18) . . ?
N3 Cd2 O7 88.2(2) . . ?
O8 Cd2 O7 55.17(18) . . ?
N4 Cd2 O7 154.16(18) . . ?
O24 Cd2 C25 97.69(19) 1_455 . ?
O12 Cd2 C25 119.07(19) . . ?
N3 Cd2 C25 91.16(19) . . ?
O8 Cd2 C25 27.66(19) . . ?
N4 Cd2 C25 133.53(18) . . ?
O7 Cd2 C25 27.5(2) . . ?
O18 Cd3 O12 143.18(16) . . ?
O18 Cd3 N6 87.16(17) . . ?
O12 Cd3 N6 129.16(16) . . ?
O18 Cd3 O23 92.50(16) . 1_455 ?
O12 Cd3 O23 83.96(17) . 1_455 ?
N6 Cd3 O23 88.26(16) . 1_455 ?
O18 Cd3 N5 129.98(17) . . ?
O12 Cd3 N5 77.07(17) . . ?
N6 Cd3 N5 69.00(17) . . ?
O23 Cd3 N5 128.13(16) 1_455 . ?
O18 Cd3 O13 90.59(16) . . ?
O12 Cd3 O13 52.68(14) . . ?
N6 Cd3 O13 174.53(17) . . ?
O23 Cd3 O13 86.86(17) 1_455 . ?
N5 Cd3 O13 116.10(17) . . ?
O18 Cd3 O17 53.45(16) . . ?
O12 Cd3 O17 113.73(17) . . ?
N6 Cd3 O17 102.22(17) . . ?
O23 Cd3 O17 143.02(15) 1_455 . ?
N5 Cd3 O17 88.40(15) . . ?
O13 Cd3 O17 80.33(18) . . ?
O18 Cd3 C63 26.46(17) . . ?
O12 Cd3 C63 133.16(17) . . ?
N6 Cd3 C63 94.33(17) . . ?
O23 Cd3 C63 118.13(17) 1_455 . ?
N5 Cd3 C63 109.84(17) . . ?
O13 Cd3 C63 85.80(16) . . ?
O17 Cd3 C63 27.01(17) . . ?
O9 Cd4 O1W 98.1(3) 1_655 . ?
O9 Cd4 N7 109.3(2) 1_655 . ?
O1W Cd4 N7 85.2(2) . . ?
O9 Cd4 O16 94.2(2) 1_655 . ?
O1W Cd4 O16 102.8(3) . . ?
N7 Cd4 O16 154.01(17) . . ?
O9 Cd4 O15 148.5(2) 1_655 . ?
O1W Cd4 O15 93.4(3) . . ?
N7 Cd4 O15 100.73(17) . . ?
O16 Cd4 O15 54.61(15) . . ?
O9 Cd4 N8 101.6(3) 1_655 . ?
O1W Cd4 N8 153.0(3) . . ?
N7 Cd4 N8 70.9(2) . . ?
O16 Cd4 N8 94.2(2) . . ?
O15 Cd4 N8 79.28(19) . . ?
O9 Cd4 C62 121.9(2) 1_655 . ?
O1W Cd4 C62 100.2(3) . . ?
N7 Cd4 C62 126.82(18) . . ?
O16 Cd4 C62 27.91(16) . . ?
O15 Cd4 C62 26.75(16) . . ?
N8 Cd4 C62 85.0(2) . . ?
O3W Cd5 O21 126.0(2) . . ?
O3W Cd5 N10 100.25(18) . . ?
O21 Cd5 N10 126.8(2) . . ?
O3W Cd5 N9 84.90(19) . . ?
O21 Cd5 N9 87.21(18) . . ?
N10 Cd5 N9 70.72(16) . . ?
O3W Cd5 O29 89.4(2) . . ?
O21 Cd5 O29 111.1(2) . . ?
N10 Cd5 O29 92.0(2) . . ?
N9 Cd5 O29 160.4(2) . . ?
O3W Cd5 O28 141.3(2) . . ?
O21 Cd5 O28 74.5(2) . . ?
N10 Cd5 O28 85.44(18) . . ?
N9 Cd5 O28 132.1(2) . . ?
O29 Cd5 O28 52.0(2) . . ?
O3W Cd5 O20 82.4(2) . . ?
O21 Cd5 O20 51.8(3) . . ?
N10 Cd5 O20 176.8(2) . . ?
N9 Cd5 O20 111.5(3) . . ?
O29 Cd5 O20 86.1(3) . . ?
O28 Cd5 O20 91.3(3) . . ?
O26 Cd6 O2W 130.1(4) 1_655 . ?
O26 Cd6 N12 103.0(3) 1_655 . ?
O2W Cd6 N12 87.3(3) . . ?
O26 Cd6 N11 80.5(3) 1_655 . ?
O2W Cd6 N11 146.8(3) . . ?
N12 Cd6 N11 71.13(19) . . ?
O26 Cd6 O32 139.2(4) 1_655 . ?
O2W Cd6 O32 73.3(3) . . ?
N12 Cd6 O32 111.9(2) . . ?
N11 Cd6 O32 91.2(2) . . ?
O26 Cd6 O25 51.6(5) 1_655 1_655 ?
O2W Cd6 O25 78.9(5) . 1_655 ?
N12 Cd6 O25 110.4(4) . 1_655 ?
N11 Cd6 O25 131.7(4) . 1_655 ?
O32 Cd6 O25 127.4(4) . 1_655 ?
O26 Cd6 O31 86.4(3) 1_655 . ?
O2W Cd6 O31 99.0(3) . . ?
N12 Cd6 O31 161.4(2) . . ?
N11 Cd6 O31 95.1(2) . . ?
O32 Cd6 O31 54.4(2) . . ?
O25 Cd6 O31 88.1(4) 1_655 . ?
O26 Cd6 C112 113.2(3) 1_655 . ?
O2W Cd6 C112 83.6(3) . . ?
N12 Cd6 C112 139.3(2) . . ?
N11 Cd6 C112 96.35(19) . . ?
O32 Cd6 C112 27.8(2) . . ?
O25 Cd6 C112 106.6(4) 1_655 . ?
O31 Cd6 C112 26.9(2) . . ?
O26 Cd6 C100 27.4(6) 1_655 1_655 ?
O2W Cd6 C100 103.1(6) . 1_655 ?
N12 Cd6 C100 109.8(3) . 1_655 ?
N11 Cd6 C100 107.8(5) . 1_655 ?
O32 Cd6 C100 137.8(3) . 1_655 ?
O25 Cd6 C100 24.3(6) 1_655 1_655 ?
O31 Cd6 C100 86.0(3) . 1_655 ?
C112 Cd6 C100 110.9(3) . 1_655 ?
N1 C1 C2 123.0(8) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 117.1(8) . . ?
C3 C2 H2A 121.5 . . ?
C1 C2 H2A 121.4 . . ?
C2 C3 C4 122.6(8) . . ?
C2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
C3 C4 C12 116.8(7) . . ?
C3 C4 C5 124.0(8) . . ?
C12 C4 C5 119.2(8) . . ?
C6 C5 C4 119.6(8) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C7 124.2(7) . . ?
C5 C6 H6A 117.9 . . ?
C7 C6 H6A 117.9 . . ?
C8 C7 C11 119.8(8) . . ?
C8 C7 C6 122.4(8) . . ?
C11 C7 C6 117.8(8) . . ?
C9 C8 C7 118.3(9) . . ?
C9 C8 H8A 120.8 . . ?
C7 C8 H8A 120.8 . . ?
C8 C9 C10 122.8(9) . . ?
C8 C9 H9A 118.6 . . ?
C10 C9 H9A 118.6 . . ?
N2 C10 C9 116.8(10) . . ?
N2 C10 H10 121.6 . . ?
C9 C10 H10 121.6 . . ?
N2 C11 C7 123.5(7) . . ?
N2 C11 C12 115.5(5) . . ?
C7 C11 C12 121.0(7) . . ?
N1 C12 C4 120.1(7) . . ?
N1 C12 C11 121.7(6) . . ?
C4 C12 C11 118.2(6) . . ?
O2 C13 O1 121.6(6) . . ?
O2 C13 C14 119.6(6) . . ?
O1 C13 C14 118.7(6) . . ?
O2 C13 Cd1 60.4(3) . . ?
O1 C13 Cd1 61.3(3) . . ?
C14 C13 Cd1 179.1(4) . . ?
C15 C14 C19 120.6(5) . . ?
C15 C14 C13 121.5(6) . . ?
C19 C14 C13 117.8(5) . . ?
C14 C15 C16 119.1(6) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C17 C16 O3 115.9(6) . . ?
C17 C16 C15 120.6(6) . . ?
O3 C16 C15 123.4(6) . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 O6 116.7(6) . . ?
C17 C18 C19 120.8(6) . . ?
O6 C18 C19 122.5(7) . . ?
C14 C19 C18 118.8(6) . . ?
C14 C19 H19A 120.6 . . ?
C18 C19 H19A 120.6 . . ?
O3 C20 C21 107.7(8) . . ?
O3 C20 C22 108.4(6) . . ?
C21 C20 C22 112.8(7) . . ?
O3 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C22 C20 H20A 109.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 O5 121.6(6) . . ?
O4 C22 C20 120.0(7) . . ?
O5 C22 C20 118.4(7) . . ?
O4 C22 Cd1 56.6(4) . 1_455 ?
O5 C22 Cd1 65.0(4) . 1_455 ?
C20 C22 Cd1 176.4(6) . 1_455 ?
O6 C23 C25 113.1(6) . . ?
O6 C23 C24 107.8(8) . . ?
C25 C23 C24 108.3(8) . . ?
O6 C23 H23A 109.2 . . ?
C25 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7 C25 O8 121.2(7) . . ?
O7 C25 C23 119.6(6) . . ?
O8 C25 C23 119.2(7) . . ?
O7 C25 Cd2 62.7(4) . . ?
O8 C25 Cd2 58.5(4) . . ?
C23 C25 Cd2 174.6(5) . . ?
N3 C26 C27 122.3(8) . . ?
N3 C26 H26A 118.8 . . ?
C27 C26 H26A 118.8 . . ?
C28 C27 C26 120.0(7) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 120.6(7) . . ?
C27 C28 H28A 119.7 . . ?
C29 C28 H28A 119.7 . . ?
C28 C29 C30 124.4(7) . . ?
C28 C29 C37 117.0(7) . . ?
C30 C29 C37 118.4(6) . . ?
C31 C30 C29 122.8(7) . . ?
C31 C30 H30A 118.6 . . ?
C29 C30 H30A 118.6 . . ?
C30 C31 C32 119.0(8) . . ?
C30 C31 H31A 120.5 . . ?
C32 C31 H31A 120.5 . . ?
C36 C32 C31 120.2(7) . . ?
C36 C32 C33 118.4(6) . . ?
C31 C32 C33 121.5(7) . . ?
C34 C33 C32 118.5(7) . . ?
C34 C33 H33A 120.8 . . ?
C32 C33 H33A 120.8 . . ?
C33 C34 C35 120.8(7) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
N4 C35 C34 122.8(6) . . ?
N4 C35 H35A 118.6 . . ?
C34 C35 H35A 118.6 . . ?
N4 C36 C32 121.7(6) . . ?
N4 C36 C37 117.9(6) . . ?
C32 C36 C37 120.4(5) . . ?
N3 C37 C36 119.4(5) . . ?
N3 C37 C29 121.3(6) . . ?
C36 C37 C29 119.2(6) . . ?
N5 C38 C39 119.2(7) . . ?
N5 C38 H38A 120.4 . . ?
C39 C38 H38A 120.4 . . ?
C40 C39 C38 122.9(7) . . ?
C40 C39 H39A 118.6 . . ?
C38 C39 H39A 118.6 . . ?
C39 C40 C41 118.3(6) . . ?
C39 C40 H40A 120.8 . . ?
C41 C40 H40A 120.8 . . ?
C49 C41 C42 118.9(7) . . ?
C49 C41 C40 117.7(7) . . ?
C42 C41 C40 123.4(6) . . ?
C43 C42 C41 121.7(7) . . ?
C43 C42 H42A 119.2 . . ?
C41 C42 H42A 119.2 . . ?
C42 C43 C44 122.8(8) . . ?
C42 C43 H43A 118.6 . . ?
C44 C43 H43A 118.6 . . ?
C48 C44 C45 116.5(6) . . ?
C48 C44 C43 117.7(7) . . ?
C45 C44 C43 125.8(7) . . ?
C46 C45 C44 120.5(6) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C45 C46 C47 119.1(7) . . ?
C45 C46 H46A 120.4 . . ?
C47 C46 H46A 120.4 . . ?
N6 C47 C46 123.7(7) . . ?
N6 C47 H47A 118.1 . . ?
C46 C47 H47A 118.1 . . ?
N6 C48 C44 123.1(6) . . ?
N6 C48 C49 118.2(5) . . ?
C44 C48 C49 118.7(6) . . ?
N5 C49 C41 122.9(6) . . ?
N5 C49 C48 117.1(5) . . ?
C41 C49 C48 120.0(6) . . ?
O10 C50 O9 120.5(10) . . ?
O10 C50 C51 120.8(10) . . ?
O9 C50 C51 118.6(8) . . ?
C52 C51 C56 124.4(6) . . ?
C52 C51 C50 117.1(7) . . ?
C56 C51 C50 118.3(8) . . ?
C51 C52 C53 117.1(6) . . ?
C51 C52 H52A 121.4 . . ?
C53 C52 H52A 121.4 . . ?
O11 C53 C52 125.4(6) . . ?
O11 C53 C54 112.3(6) . . ?
C52 C53 C54 122.2(7) . . ?
C55 C54 C53 119.7(6) . . ?
C55 C54 H54A 120.1 . . ?
C53 C54 H54A 120.1 . . ?
O14 C55 C54 125.4(5) . . ?
O14 C55 C56 115.0(6) . . ?
C54 C55 C56 119.5(6) . . ?
C51 C56 C55 116.9(7) . . ?
C51 C56 H56A 121.5 . . ?
C55 C56 H56A 121.5 . . ?
O11 C57 C59 109.5(5) . . ?
O11 C57 C58 105.2(6) . . ?
C59 C57 C58 108.6(8) . . ?
O11 C57 H57A 111.1 . . ?
C59 C57 H57A 111.1 . . ?
C58 C57 H57A 111.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O13 C59 O12 121.0(6) . . ?
O13 C59 C57 124.2(5) . . ?
O12 C59 C57 114.6(5) . . ?
O14 C60 C62 111.5(5) . . ?
O14 C60 C61 106.9(5) . . ?
C62 C60 C61 109.0(5) . . ?
O14 C60 H60A 109.8 . . ?
C62 C60 H60A 109.8 . . ?
C61 C60 H60A 109.8 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O15 C62 O16 124.0(6) . . ?
O15 C62 C60 120.3(5) . . ?
O16 C62 C60 115.7(6) . . ?
O15 C62 Cd4 62.5(3) . . ?
O16 C62 Cd4 61.7(4) . . ?
C60 C62 Cd4 175.2(4) . . ?
O18 C63 O17 121.5(6) . . ?
O18 C63 C64 119.3(5) . . ?
O17 C63 C64 119.2(6) . . ?
O18 C63 Cd3 54.4(3) . . ?
O17 C63 Cd3 67.2(3) . . ?
C64 C63 Cd3 173.6(4) . . ?
C69 C64 C65 120.6(5) . . ?
C69 C64 C63 121.4(5) . . ?
C65 C64 C63 118.0(5) . . ?
C66 C65 C64 120.3(5) . . ?
C66 C65 H65A 119.8 . . ?
C64 C65 H65A 119.8 . . ?
C65 C66 O19 125.1(5) . . ?
C65 C66 C67 120.2(5) . . ?
O19 C66 C67 114.7(5) . . ?
C68 C67 C66 120.2(5) . . ?
C68 C67 H67A 119.9 . . ?
C66 C67 H67A 119.9 . . ?
C67 C68 O22 113.8(5) . . ?
C67 C68 C69 121.2(5) . . ?
O22 C68 C69 125.0(5) . . ?
C64 C69 C68 117.4(5) . . ?
C64 C69 H69A 121.3 . . ?
C68 C69 H69A 121.3 . . ?
O19 C70 C71 107.1(6) . . ?
O19 C70 C72 110.1(6) . . ?
C71 C70 C72 112.2(7) . . ?
O19 C70 H70A 109.1 . . ?
C71 C70 H70A 109.1 . . ?
C72 C70 H70A 109.1 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O21 C72 O20 123.4(9) . . ?
O21 C72 C70 119.7(7) . . ?
O20 C72 C70 116.7(9) . . ?
O22 C73 C74 104.5(5) . . ?
O22 C73 C75 109.1(5) . . ?
C74 C73 C75 111.9(5) . . ?
O22 C73 H73A 110.4 . . ?
C74 C73 H73A 110.4 . . ?
C75 C73 H73A 110.4 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O23 C75 O24 127.8(6) . . ?
O23 C75 C73 118.8(5) . . ?
O24 C75 C73 113.2(6) . . ?
N7 C76 C77 124.9(7) . . ?
N7 C76 H76A 117.6 . . ?
C77 C76 H76A 117.6 . . ?
C76 C77 C78 118.2(8) . . ?
C76 C77 H77A 120.9 . . ?
C78 C77 H77A 120.9 . . ?
C77 C78 C79 121.2(9) . . ?
C77 C78 H78A 119.4 . . ?
C79 C78 H78A 119.4 . . ?
C87 C79 C80 123.7(9) . . ?
C87 C79 C78 114.8(8) . . ?
C80 C79 C78 121.4(9) . . ?
C81 C80 C79 119.4(11) . . ?
C81 C80 H80A 120.3 . . ?
C79 C80 H80A 120.3 . . ?
C80 C81 C82 120.2(10) . . ?
C80 C81 H81A 119.9 . . ?
C82 C81 H81A 119.9 . . ?
C83 C82 C86 115.7(11) . . ?
C83 C82 C81 123.2(10) . . ?
C86 C82 C81 120.8(9) . . ?
C84 C83 C82 118.9(10) . . ?
C84 C83 H83A 120.6 . . ?
C82 C83 H83A 120.6 . . ?
C83 C84 C85 119.8(11) . . ?
C83 C84 H84A 120.1 . . ?
C85 C84 H84A 120.1 . . ?
N8 C85 C84 119.5(12) . . ?
N8 C85 H85A 120.3 . . ?
C84 C85 H85A 120.3 . . ?
N8 C86 C82 124.0(8) . . ?
N8 C86 C87 121.0(7) . . ?
C82 C86 C87 115.0(9) . . ?
C79 C87 N7 124.2(7) . . ?
C79 C87 C86 120.7(7) . . ?
N7 C87 C86 115.0(7) . . ?
N9 C88 C89 124.1(6) . . ?
N9 C88 H88A 117.9 . . ?
C89 C88 H88A 117.9 . . ?
C90 C89 C88 119.0(6) . . ?
C90 C89 H89A 120.5 . . ?
C88 C89 H89A 120.5 . . ?
C89 C90 C91 119.9(6) . . ?
C89 C90 H90A 120.1 . . ?
C91 C90 H90A 120.1 . . ?
C90 C91 C99 118.9(6) . . ?
C90 C91 C92 123.2(6) . . ?
C99 C91 C92 117.9(6) . . ?
C93 C92 C91 121.1(6) . . ?
C93 C92 H92A 119.5 . . ?
C91 C92 H92A 119.5 . . ?
C92 C93 C94 120.4(6) . . ?
C92 C93 H93A 119.8 . . ?
C94 C93 H93A 119.8 . . ?
C95 C94 C98 116.7(6) . . ?
C95 C94 C93 122.3(6) . . ?
C98 C94 C93 121.0(6) . . ?
C96 C95 C94 119.6(7) . . ?
C96 C95 H95A 120.2 . . ?
C94 C95 H95A 120.2 . . ?
C97 C96 C95 119.2(7) . . ?
C97 C96 H96A 120.4 . . ?
C95 C96 H96A 120.4 . . ?
N10 C97 C96 123.7(7) . . ?
N10 C97 H97A 118.1 . . ?
C96 C97 H97A 118.1 . . ?
N10 C98 C94 123.7(5) . . ?
N10 C98 C99 117.7(5) . . ?
C94 C98 C99 118.6(5) . . ?
N9 C99 C91 120.0(5) . . ?
N9 C99 C98 119.0(5) . . ?
C91 C99 C98 121.1(5) . . ?
O25 C100 O26 121.2(15) . . ?
O25 C100 C101 122.4(19) . . ?
O26 C100 C101 116.4(19) . . ?
O25 C100 Cd6 63.4(10) . 1_455 ?
O26 C100 Cd6 57.9(8) . 1_455 ?
C101 C100 Cd6 173.9(15) . 1_455 ?
C106 C101 C102 120.6(9) . . ?
C106 C101 C100 121.4(14) . . ?
C102 C101 C100 118.0(12) . . ?
C103 C102 C101 118.2(8) . . ?
C103 C102 H10C 120.9 . . ?
C101 C102 H10C 120.9 . . ?
C102 C103 O27 114.5(8) . . ?
C102 C103 C104 122.2(9) . . ?
O27 C103 C104 123.2(9) . . ?
C103 C104 C105 118.7(8) . . ?
C103 C104 H10D 120.6 . . ?
C105 C104 H10D 120.6 . . ?
O30 C105 C104 124.3(6) . . ?
O30 C105 C106 116.8(7) . . ?
C104 C105 C106 118.8(7) . . ?
C101 C106 C105 121.3(10) . . ?
C101 C106 H10E 119.3 . . ?
C105 C106 H10E 119.3 . . ?
O27 C107 C109 115.0(9) . . ?
O27 C107 C108 108.2(9) . . ?
C109 C107 C108 110.1(7) . . ?
O27 C107 H10F 107.8 . . ?
C109 C107 H10F 107.8 . . ?
C108 C107 H10F 107.8 . . ?
C107 C108 H10G 109.5 . . ?
C107 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C107 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
O29 C109 O28 122.1(7) . . ?
O29 C109 C107 116.8(9) . . ?
O28 C109 C107 121.1(10) . . ?
O30 C110 C111 105.0(6) . . ?
O30 C110 C112 111.9(6) . . ?
C111 C110 C112 109.4(6) . . ?
O30 C110 H11A 110.1 . . ?
C111 C110 H11A 110.1 . . ?
C112 C110 H11A 110.1 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
H11B C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
O31 C112 O32 126.2(7) . . ?
O31 C112 C110 115.6(7) . . ?
O32 C112 C110 118.1(7) . . ?
O31 C112 Cd6 65.2(4) . . ?
O32 C112 Cd6 62.0(4) . . ?
C110 C112 Cd6 165.9(4) . . ?
N11 C113 C114 124.5(7) . . ?
N11 C113 H11E 117.8 . . ?
C114 C113 H11E 117.8 . . ?
C115 C114 C113 117.0(6) . . ?
C115 C114 H11F 121.5 . . ?
C113 C114 H11F 121.5 . . ?
C114 C115 C116 121.2(6) . . ?
C114 C115 H11G 119.4 . . ?
C116 C115 H11G 119.4 . . ?
C115 C116 C124 116.8(6) . . ?
C115 C116 C117 124.4(7) . . ?
C124 C116 C117 118.8(7) . . ?
C118 C117 C116 120.6(7) . . ?
C118 C117 H11H 119.7 . . ?
C116 C117 H11H 119.7 . . ?
C117 C118 C119 122.0(7) . . ?
C117 C118 H11I 119.0 . . ?
C119 C118 H11I 119.0 . . ?
C118 C119 C123 120.1(7) . . ?
C118 C119 C120 122.2(8) . . ?
C123 C119 C120 117.7(8) . . ?
C121 C120 C119 118.8(8) . . ?
C121 C120 H12A 120.6 . . ?
C119 C120 H12A 120.6 . . ?
C120 C121 C122 119.8(8) . . ?
C120 C121 H12B 120.1 . . ?
C122 C121 H12B 120.1 . . ?
N12 C122 C121 122.7(9) . . ?
N12 C122 H12C 118.6 . . ?
C121 C122 H12C 118.6 . . ?
N12 C123 C119 123.5(7) . . ?
N12 C123 C124 116.7(6) . . ?
C119 C123 C124 119.8(6) . . ?
N11 C124 C116 121.2(6) . . ?
N11 C124 C123 120.1(5) . . ?
C116 C124 C123 118.7(6) . . ?
C1 N1 C12 120.3(6) . . ?
C1 N1 Cd1 126.7(5) . . ?
C12 N1 Cd1 113.0(5) . . ?
C10 N2 C11 118.3(7) . . ?
C10 N2 Cd1 125.3(6) . . ?
C11 N2 Cd1 116.2(5) . . ?
C26 N3 C37 118.5(6) . . ?
C26 N3 Cd2 126.0(6) . . ?
C37 N3 Cd2 115.1(4) . . ?
C35 N4 C36 117.8(5) . . ?
C35 N4 Cd2 126.8(4) . . ?
C36 N4 Cd2 115.2(4) . . ?
C49 N5 C38 119.0(5) . . ?
C49 N5 Cd3 117.4(4) . . ?
C38 N5 Cd3 123.5(4) . . ?
C48 N6 C47 117.1(5) . . ?
C48 N6 Cd3 118.2(4) . . ?
C47 N6 Cd3 124.7(4) . . ?
C76 N7 C87 116.5(6) . . ?
C76 N7 Cd4 125.6(5) . . ?
C87 N7 Cd4 117.9(4) . . ?
C85 N8 C86 121.4(9) . . ?
C85 N8 Cd4 123.5(8) . . ?
C86 N8 Cd4 115.0(5) . . ?
C88 N9 C99 118.1(5) . . ?
C88 N9 Cd5 126.3(4) . . ?
C99 N9 Cd5 115.5(3) . . ?
C97 N10 C98 117.0(5) . . ?
C97 N10 Cd5 126.0(4) . . ?
C98 N10 Cd5 116.9(4) . . ?
C113 N11 C124 119.2(5) . . ?
C113 N11 Cd6 125.1(5) . . ?
C124 N11 Cd6 115.5(4) . . ?
C122 N12 C123 117.4(7) . . ?
C122 N12 Cd6 126.4(6) . . ?
C123 N12 Cd6 115.9(4) . . ?
C13 O1 Cd1 91.0(4) . . ?
C13 O2 Cd1 92.2(4) . . ?
C20 O3 C16 124.6(6) . . ?
C22 O4 Cd1 97.3(4) . 1_455 ?
C22 O5 Cd1 87.4(4) . 1_455 ?
C18 O6 C23 121.1(6) . . ?
C25 O7 Cd2 89.7(4) . . ?
C25 O8 Cd2 93.8(5) . . ?
C50 O9 Cd4 114.6(6) . 1_455 ?
C53 O11 C57 119.8(6) . . ?
C59 O12 Cd2 131.0(4) . . ?
C59 O12 Cd3 95.8(4) . . ?
Cd2 O12 Cd3 112.17(17) . . ?
C59 O13 Cd3 90.4(4) . . ?
C55 O14 C60 117.3(5) . . ?
C62 O15 Cd4 90.8(4) . . ?
C62 O16 Cd4 90.4(4) . . ?
C63 O17 Cd3 85.8(4) . . ?
C63 O18 Cd3 99.1(4) . . ?
C66 O19 C70 119.4(5) . . ?
C72 O20 Cd5 87.1(7) . . ?
C72 O21 Cd5 97.7(6) . . ?
C68 O22 C73 120.7(4) . . ?
C75 O23 Cd3 135.8(4) . 1_655 ?
C75 O24 Cd2 128.6(4) . 1_655 ?
C100 O25 Cd6 92.3(13) . 1_455 ?
C100 O26 Cd6 94.7(12) . 1_455 ?
C103 O27 C107 117.4(6) . . ?
C109 O28 Cd5 89.2(5) . . ?
C109 O29 Cd5 95.5(6) . . ?
C105 O30 C110 116.7(5) . . ?
C112 O31 Cd6 87.9(5) . . ?
C112 O32 Cd6 90.2(5) . . ?
Cd4 O1W H1WA 108.9 . . ?
Cd4 O1W H1WB 141.8 . . ?
H1WA O1W H1WB 108.9 . . ?
Cd6 O2W H2WA 109.4 . . ?
Cd6 O2W H2WB 119.1 . . ?
H2WA O2W H2WB 112.0 . . ?
Cd5 O3W H3WA 109.4 . . ?
Cd5 O3W H3WB 98.6 . . ?
H3WA O3W H3WB 111.1 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_Z542
_database_code_depnum_ccdc_archive 'CCDC 1965711'
loop_
_audit_author_name
_audit_author_address
'Liqing Zhang'
;Heilongjiang University
China
;
_audit_update_record             
;
2019-11-14 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H40 Cd2 N4 O16'
_chemical_formula_weight         1177.66

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.0826(9)
_cell_length_b                   22.830(2)
_cell_length_c                   11.2518(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.852(3)
_cell_angle_gamma                90
_cell_volume                     2534.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    11480
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      27.45

_exptl_crystal_description       schistose
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.912
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8316
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24662
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.729
_diffrn_reflns_theta_max         27.455
_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 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11480
_reflns_number_gt                8422
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.989

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0950P)²] 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_abs_structure_details 
;
 Flack x determined using 3065 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(14)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11480
_refine_ls_number_parameters     651
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1708
_refine_ls_wR_factor_gt          0.1451
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.062
_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
Cd1 Cd 0.65649(8) 0.03497(3) 0.10016(6) 0.0372(2) Uani 1 1 d . . . . .
Cd2 Cd 0.51805(8) -0.03520(4) 0.38289(7) 0.0404(2) Uani 1 1 d . . . . .
C1 C 0.3961(16) 0.0182(7) -0.1261(13) 0.063(4) Uani 1 1 d . . . . .
H1A H 0.443444 -0.014813 -0.142303 0.076 Uiso 1 1 calc R U . . .
C2 C 0.2740(16) 0.0326(9) -0.2056(13) 0.074(4) Uani 1 1 d . . . . .
H2A H 0.239406 0.008006 -0.270533 0.089 Uiso 1 1 calc R U . . .
C3 C 0.2082(19) 0.0807(9) -0.1887(16) 0.078(5) Uani 1 1 d . . . . .
H3A H 0.128144 0.090488 -0.242202 0.094 Uiso 1 1 calc R U . . .
C4 C 0.2617(13) 0.1183(7) -0.0859(15) 0.062(4) Uani 1 1 d . . . . .
C5 C 0.195(2) 0.1705(8) -0.0520(19) 0.087(6) Uani 1 1 d . . . . .
H5A H 0.111538 0.180869 -0.098737 0.105 Uiso 1 1 calc R U . . .
C6 C 0.247(2) 0.2032(8) 0.039(2) 0.087(6) Uani 1 1 d . . . . .
H6A H 0.205662 0.238495 0.052120 0.104 Uiso 1 1 calc R U . . .
C7 C 0.3714(14) 0.1842(6) 0.1235(14) 0.058(3) Uani 1 1 d . . . . .
C8 C 0.428(2) 0.2150(7) 0.2304(16) 0.081(5) Uani 1 1 d . . . . .
H8A H 0.383286 0.247866 0.251797 0.097 Uiso 1 1 calc R U . . .
C9 C 0.548(2) 0.1968(7) 0.3040(16) 0.072(5) Uani 1 1 d . . . . .
H9A H 0.589032 0.218097 0.372074 0.086 Uiso 1 1 calc R U . . .
C10 C 0.6037(16) 0.1453(6) 0.2709(12) 0.057(3) Uani 1 1 d . . . . .
H10A H 0.682343 0.131516 0.321414 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4357(13) 0.1335(5) 0.0978(11) 0.044(3) Uani 1 1 d . . . . .
C12 C 0.3813(12) 0.0996(5) -0.0067(11) 0.045(3) Uani 1 1 d . . . . .
C13 C 0.2689(16) -0.0269(9) 0.1443(13) 0.071(4) Uani 1 1 d . . . . .
H13A H 0.314529 -0.058757 0.120356 0.086 Uiso 1 1 calc R U . . .
C14 C 0.148(2) -0.0113(13) 0.0696(18) 0.105(9) Uani 1 1 d . . . . .
H14A H 0.108972 -0.032899 0.001153 0.126 Uiso 1 1 calc R U . . .
C15 C 0.0890(17) 0.0384(14) 0.104(2) 0.111(9) Uani 1 1 d . . . . .
H15A H 0.008326 0.052114 0.056821 0.133 Uiso 1 1 calc R U . . .
C16 C 0.1497(16) 0.0686(9) 0.2098(17) 0.076(5) Uani 1 1 d . . . . .
C17 C 0.0913(17) 0.1210(11) 0.249(2) 0.107(8) Uani 1 1 d . U . . .
H17A H 0.014020 0.136955 0.200438 0.129 Uiso 1 1 calc R U . . .
C18 C 0.1464(18) 0.1475(9) 0.355(2) 0.096(6) Uani 1 1 d . U . . .
H18A H 0.106246 0.180998 0.379152 0.115 Uiso 1 1 calc R U . . .
C19 C 0.2651(17) 0.1245(7) 0.430(2) 0.085(6) Uani 1 1 d . . . . .
C20 C 0.326(2) 0.1514(8) 0.540(3) 0.099(8) Uani 1 1 d . . . . .
H20A H 0.289105 0.185165 0.566285 0.118 Uiso 1 1 calc R U . . .
C21 C 0.439(2) 0.1266(8) 0.605(2) 0.098(7) Uani 1 1 d . . . . .
H21A H 0.477847 0.142135 0.680615 0.118 Uiso 1 1 calc R U . . .
C22 C 0.5011(17) 0.0769(7) 0.5606(16) 0.072(4) Uani 1 1 d . . . . .
H22A H 0.582718 0.062486 0.604784 0.087 Uiso 1 1 calc R U . . .
C23 C 0.3279(13) 0.0745(6) 0.3895(14) 0.057(4) Uani 1 1 d . . . . .
C24 C 0.2668(12) 0.0464(6) 0.2779(12) 0.052(3) Uani 1 1 d . . . . .
C25 C 0.4631(13) -0.1141(5) -0.2923(10) 0.043(3) Uani 1 1 d . . . . .
C26 C 0.3366(14) -0.1276(6) -0.2783(11) 0.051(3) Uani 1 1 d . . . . .
H26A H 0.262813 -0.122635 -0.342347 0.061 Uiso 1 1 calc R U . . .
C27 C 0.3178(16) -0.1489(7) -0.1665(13) 0.062(4) Uani 1 1 d . . . . .
C28 C 0.4263(14) -0.1560(6) -0.0704(11) 0.052(3) Uani 1 1 d . . . . .
H28A H 0.412455 -0.170342 0.003408 0.062 Uiso 1 1 calc R U . . .
C29 C 0.5560(13) -0.1416(6) -0.0842(11) 0.048(3) Uani 1 1 d . . . . .
C30 C 0.5755(14) -0.1200(5) -0.1970(10) 0.046(3) Uani 1 1 d . . . . .
H30A H 0.661650 -0.109902 -0.207734 0.055 Uiso 1 1 calc R U . . .
C31 C 0.4810(15) -0.0900(5) -0.4126(10) 0.047(3) Uani 1 1 d . . . . .
C32 C 0.6555(16) -0.1577(6) 0.1232(10) 0.055(4) Uani 1 1 d . . . . .
H32A H 0.599783 -0.192414 0.128689 0.066 Uiso 1 1 calc R U . . .
C33 C 0.806(2) -0.1672(10) 0.1926(15) 0.101(8) Uani 1 1 d . . . . .
H33A H 0.807801 -0.174342 0.277001 0.152 Uiso 1 1 calc R U . . .
H33B H 0.844037 -0.200302 0.158660 0.152 Uiso 1 1 calc R U . . .
H33C H 0.858453 -0.132881 0.184529 0.152 Uiso 1 1 calc R U . . .
C34 C 0.5996(15) -0.1038(6) 0.1765(10) 0.052(3) Uani 1 1 d . . . . .
C35 C 0.1498(15) -0.1853(6) -0.0598(13) 0.067(4) Uani 1 1 d D U . . .
H35A H 0.208739 -0.167813 0.011520 0.080 Uiso 1 1 calc R U . . .
C36 C 0.0047(18) -0.1666(13) -0.059(3) 0.149(12) Uani 1 1 d D . . . .
H36A H -0.022751 -0.183229 0.010812 0.224 Uiso 1 1 calc R U . . .
H36B H 0.000234 -0.124640 -0.054773 0.224 Uiso 1 1 calc R U . . .
H36C H -0.054616 -0.180119 -0.131402 0.224 Uiso 1 1 calc R U . . .
C37 C 0.181(3) -0.2516(7) -0.058(2) 0.160(12) Uani 1 1 d D U . . .
C38 C 0.8095(11) 0.0839(5) 0.7911(9) 0.037(2) Uani 1 1 d . . . . .
C39 C 0.8519(11) 0.0385(6) 0.7251(9) 0.039(2) Uani 1 1 d . . . . .
H39A H 0.856363 0.000375 0.754995 0.047 Uiso 1 1 calc R U . . .
C40 C 0.8870(12) 0.0500(5) 0.6158(9) 0.040(3) Uani 1 1 d . . . . .
C41 C 0.8839(13) 0.1076(6) 0.5709(11) 0.047(3) Uani 1 1 d . . . . .
H41A H 0.910660 0.115406 0.498201 0.057 Uiso 1 1 calc R U . . .
C42 C 0.8410(12) 0.1522(5) 0.6356(10) 0.040(3) Uani 1 1 d . . . . .
C43 C 0.8055(13) 0.1413(5) 0.7451(10) 0.041(3) Uani 1 1 d . . . . .
H43A H 0.778545 0.172083 0.788914 0.049 Uiso 1 1 calc R U . . .
C44 C 0.7654(12) 0.0708(6) 0.9073(10) 0.043(3) Uani 1 1 d . . . . .
C45 C 0.8263(17) 0.2574(7) 0.6524(16) 0.070(4) Uani 1 1 d . . . . .
H45A H 0.883979 0.252679 0.733241 0.085 Uiso 1 1 calc R U . . .
C46 C 0.879(3) 0.3068(9) 0.590(3) 0.166(16) Uani 1 1 d . . . . .
H46A H 0.874104 0.342314 0.634523 0.248 Uiso 1 1 calc R U . . .
H46B H 0.971428 0.299200 0.585543 0.248 Uiso 1 1 calc R U . . .
H46C H 0.825274 0.310816 0.509374 0.248 Uiso 1 1 calc R U . . .
C47 C 0.690(2) 0.2691(6) 0.6656(17) 0.087(6) Uani 1 1 d . . . . .
C48 C 0.9577(12) 0.0087(6) 0.4398(10) 0.043(3) Uani 1 1 d . . . . .
H48A H 1.015324 0.042894 0.435637 0.052 Uiso 1 1 calc R U . . .
C49 C 1.0326(16) -0.0467(8) 0.4157(13) 0.071(5) Uani 1 1 d . . . . .
H49A H 1.050345 -0.045138 0.335137 0.106 Uiso 1 1 calc R U . . .
H49B H 1.116794 -0.049343 0.473632 0.106 Uiso 1 1 calc R U . . .
H49C H 0.977891 -0.080330 0.423171 0.106 Uiso 1 1 calc R U . . .
C50 C 0.8262(11) 0.0156(5) 0.3486(10) 0.040(3) Uani 1 1 d . . . . .
N1 N 0.4458(10) 0.0499(4) -0.0295(9) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.5531(10) 0.1144(4) 0.1728(8) 0.039(2) Uani 1 1 d . . . . .
N3 N 0.3254(11) -0.0011(5) 0.2453(10) 0.055(3) Uani 1 1 d . . . . .
N4 N 0.4429(11) 0.0512(5) 0.4562(10) 0.049(3) Uani 1 1 d . . . . .
O1 O 0.6711(11) -0.1479(5) 0.0005(8) 0.066(3) Uani 1 1 d . . . . .
O2 O 0.5848(12) -0.0568(4) 0.1232(9) 0.063(3) Uani 1 1 d . . . . .
O3 O 0.5720(17) -0.1115(5) 0.2788(10) 0.091(4) Uani 1 1 d . . . . .
O4 O 0.1824(12) -0.1600(8) -0.1611(12) 0.110(6) Uani 1 1 d . . . . .
O5 O 0.186(3) -0.2715(12) -0.159(2) 0.205(11) Uani 1 1 d D U . . .
H5 H 0.118020 -0.262075 -0.208238 0.308 Uiso 1 1 calc R U . . .
O6 O 0.132(3) -0.2713(9) 0.0239(18) 0.216(10) Uani 1 1 d D U . . .
O7 O 0.3801(11) -0.0834(5) -0.4966(9) 0.063(3) Uani 1 1 d . . . . .
O8 O 0.5985(10) -0.0730(5) -0.4241(8) 0.062(2) Uani 1 1 d . . . . .
O9 O 0.8354(11) 0.2056(4) 0.5831(9) 0.063(3) Uani 1 1 d . . . . .
O10 O 0.678(2) 0.3036(11) 0.7485(17) 0.190(12) Uani 1 1 d . . . . .
O11 O 0.5894(14) 0.2542(6) 0.5773(12) 0.090(4) Uani 1 1 d . . . . .
H11 H 0.520529 0.271712 0.584623 0.134 Uiso 1 1 calc R U . . .
O12 O 0.9353(10) 0.0028(4) 0.5619(7) 0.053(2) Uani 1 1 d . . . . .
O13 O 0.8412(8) 0.0273(5) 0.2439(7) 0.057(2) Uani 1 1 d . . . . .
O14 O 0.7154(9) 0.0107(5) 0.3809(10) 0.064(3) Uani 1 1 d . . . . .
O15 O 0.7507(10) 0.0192(4) 0.9340(8) 0.054(2) Uani 1 1 d . . . . .
O16 O 0.7457(11) 0.1117(4) 0.9756(8) 0.061(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O13 2.208(8) . ?
Cd1 O2 2.249(9) . ?
Cd1 O15 2.293(9) 1_554 ?
Cd1 N2 2.323(9) . ?
Cd1 N1 2.342(9) . ?
Cd1 O16 2.521(10) 1_554 ?
Cd1 C44 2.751(12) 1_554 ?
Cd2 O3 2.228(10) . ?
Cd2 O14 2.253(9) . ?
Cd2 O8 2.323(9) 1_556 ?
Cd2 N4 2.325(11) . ?
Cd2 N3 2.354(11) . ?
Cd2 O7 2.400(9) 1_556 ?
Cd2 C31 2.711(12) 1_556 ?
C1 N1 1.317(17) . ?
C1 C2 1.40(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.32(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.45(2) . ?
C3 H3A 0.9300 . ?
C4 C12 1.410(17) . ?
C4 C5 1.45(2) . ?
C5 C6 1.29(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.47(2) . ?
C6 H6A 0.9300 . ?
C7 C11 1.387(18) . ?
C7 C8 1.41(2) . ?
C8 C9 1.38(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.39(2) . ?
C9 H9A 0.9300 . ?
C10 N2 1.321(16) . ?
C10 H10A 0.9300 . ?
C11 N2 1.375(16) . ?
C11 C12 1.421(18) . ?
C12 N1 1.358(16) . ?
C13 N3 1.303(19) . ?
C13 C14 1.38(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.37(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.40(3) . ?
C15 H15A 0.9300 . ?
C16 C24 1.367(19) . ?
C16 C17 1.44(3) . ?
C17 C18 1.35(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.42(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.40(3) . ?
C19 C23 1.43(2) . ?
C20 C21 1.35(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.43(2) . ?
C21 H21A 0.9300 . ?
C22 N4 1.336(18) . ?
C22 H22A 0.9300 . ?
C23 N4 1.354(16) . ?
C23 C24 1.43(2) . ?
C24 N3 1.321(18) . ?
C25 C26 1.352(18) . ?
C25 C30 1.398(18) . ?
C25 C31 1.507(15) . ?
C26 C27 1.397(18) . ?
C26 H26A 0.9300 . ?
C27 C28 1.38(2) . ?
C27 O4 1.403(19) . ?
C28 C29 1.387(18) . ?
C28 H28A 0.9300 . ?
C29 O1 1.349(16) . ?
C29 C30 1.414(16) . ?
C30 H30A 0.9300 . ?
C31 O7 1.247(16) . ?
C31 O8 1.278(16) . ?
C32 O1 1.439(15) . ?
C32 C34 1.528(19) . ?
C32 C33 1.57(3) . ?
C32 H32A 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O2 1.222(15) . ?
C34 O3 1.252(16) . ?
C35 O4 1.375(17) . ?
C35 C36 1.526(13) . ?
C35 C37 1.546(13) . ?
C35 H35A 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O6 1.218(13) . ?
C37 O5 1.237(13) . ?
C38 C39 1.393(17) . ?
C38 C43 1.407(16) . ?
C38 C44 1.495(16) . ?
C39 C40 1.374(15) . ?
C39 H39A 0.9300 . ?
C40 O12 1.374(14) . ?
C40 C41 1.407(17) . ?
C41 C42 1.371(18) . ?
C41 H41A 0.9300 . ?
C42 O9 1.350(14) . ?
C42 C43 1.374(16) . ?
C43 H43A 0.9300 . ?
C44 O15 1.233(15) . ?
C44 O16 1.250(15) . ?
C45 O9 1.43(2) . ?
C45 C47 1.44(3) . ?
C45 C46 1.48(3) . ?
C45 H45A 0.9800 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O10 1.24(2) . ?
C47 O11 1.31(2) . ?
C48 O12 1.443(13) . ?
C48 C50 1.508(16) . ?
C48 C49 1.526(19) . ?
C48 H48A 0.9800 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 O13 1.247(13) . ?
C50 O14 1.249(14) . ?
O5 H5 0.8200 . ?
O11 H11 0.8200 . ?

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
O13 Cd1 O2 94.8(4) . . ?
O13 Cd1 O15 99.0(3) . 1_554 ?
O2 Cd1 O15 98.3(4) . 1_554 ?
O13 Cd1 N2 100.2(4) . . ?
O2 Cd1 N2 120.6(4) . . ?
O15 Cd1 N2 134.5(3) 1_554 . ?
O13 Cd1 N1 171.2(4) . . ?
O2 Cd1 N1 86.3(4) . . ?
O15 Cd1 N1 89.4(4) 1_554 . ?
N2 Cd1 N1 72.0(3) . . ?
O13 Cd1 O16 96.8(4) . 1_554 ?
O2 Cd1 O16 150.6(3) . 1_554 ?
O15 Cd1 O16 53.2(3) 1_554 1_554 ?
N2 Cd1 O16 83.7(3) . 1_554 ?
N1 Cd1 O16 86.2(4) . 1_554 ?
O13 Cd1 C44 100.8(3) . 1_554 ?
O2 Cd1 C44 123.9(4) . 1_554 ?
O15 Cd1 C44 26.4(3) 1_554 1_554 ?
N2 Cd1 C44 109.0(4) . 1_554 ?
N1 Cd1 C44 85.6(4) . 1_554 ?
O16 Cd1 C44 27.0(3) 1_554 1_554 ?
O3 Cd2 O14 92.7(5) . . ?
O3 Cd2 O8 97.1(4) . 1_556 ?
O14 Cd2 O8 92.5(4) . 1_556 ?
O3 Cd2 N4 169.3(4) . . ?
O14 Cd2 N4 87.8(4) . . ?
O8 Cd2 N4 93.5(4) 1_556 . ?
O3 Cd2 N3 99.8(5) . . ?
O14 Cd2 N3 116.8(4) . . ?
O8 Cd2 N3 145.1(4) 1_556 . ?
N4 Cd2 N3 70.6(4) . . ?
O3 Cd2 O7 99.8(4) . 1_556 ?
O14 Cd2 O7 146.6(4) . 1_556 ?
O8 Cd2 O7 55.5(3) 1_556 1_556 ?
N4 Cd2 O7 85.4(4) . 1_556 ?
N3 Cd2 O7 91.6(4) . 1_556 ?
O3 Cd2 C31 100.2(4) . 1_556 ?
O14 Cd2 C31 119.9(4) . 1_556 ?
O8 Cd2 C31 28.1(4) 1_556 1_556 ?
N4 Cd2 C31 88.8(4) . 1_556 ?
N3 Cd2 C31 118.1(4) . 1_556 ?
O7 Cd2 C31 27.4(4) 1_556 1_556 ?
N1 C1 C2 122.2(15) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C3 C2 C1 120.3(15) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 119.5(14) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C12 C4 C3 116.9(14) . . ?
C12 C4 C5 117.5(15) . . ?
C3 C4 C5 125.3(15) . . ?
C6 C5 C4 123.5(17) . . ?
C6 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
C5 C6 C7 119.4(16) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C11 C7 C8 118.2(14) . . ?
C11 C7 C6 119.0(14) . . ?
C8 C7 C6 122.8(14) . . ?
C9 C8 C7 120.7(15) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C10 116.6(15) . . ?
C8 C9 H9A 121.7 . . ?
C10 C9 H9A 121.7 . . ?
N2 C10 C9 124.6(14) . . ?
N2 C10 H10A 117.7 . . ?
C9 C10 H10A 117.7 . . ?
N2 C11 C7 121.1(11) . . ?
N2 C11 C12 118.2(11) . . ?
C7 C11 C12 120.7(12) . . ?
N1 C12 C4 121.0(13) . . ?
N1 C12 C11 119.5(11) . . ?
C4 C12 C11 119.5(12) . . ?
N3 C13 C14 126(2) . . ?
N3 C13 H13A 116.9 . . ?
C14 C13 H13A 116.9 . . ?
C15 C14 C13 114.9(19) . . ?
C15 C14 H14A 122.6 . . ?
C13 C14 H14A 122.6 . . ?
C14 C15 C16 120.5(17) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C24 C16 C15 118(2) . . ?
C24 C16 C17 119.8(18) . . ?
C15 C16 C17 122.3(18) . . ?
C18 C17 C16 121.5(16) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C17 C18 C19 120(2) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C20 C19 C18 122(2) . . ?
C20 C19 C23 119.6(18) . . ?
C18 C19 C23 119(2) . . ?
C21 C20 C19 117.5(16) . . ?
C21 C20 H20A 121.2 . . ?
C19 C20 H20A 121.2 . . ?
C20 C21 C22 122(2) . . ?
C20 C21 H21A 119.2 . . ?
C22 C21 H21A 119.2 . . ?
N4 C22 C21 120.6(18) . . ?
N4 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
N4 C23 C19 121.4(16) . . ?
N4 C23 C24 118.4(13) . . ?
C19 C23 C24 120.2(14) . . ?
N3 C24 C16 122.3(15) . . ?
N3 C24 C23 118.3(11) . . ?
C16 C24 C23 119.4(15) . . ?
C26 C25 C30 121.6(11) . . ?
C26 C25 C31 118.5(11) . . ?
C30 C25 C31 119.8(11) . . ?
C25 C26 C27 119.3(13) . . ?
C25 C26 H26A 120.4 . . ?
C27 C26 H26A 120.4 . . ?
C28 C27 C26 120.9(13) . . ?
C28 C27 O4 124.5(12) . . ?
C26 C27 O4 114.5(13) . . ?
C27 C28 C29 119.9(11) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
O1 C29 C28 126.2(11) . . ?
O1 C29 C30 114.4(11) . . ?
C28 C29 C30 119.4(12) . . ?
C25 C30 C29 118.8(12) . . ?
C25 C30 H30A 120.6 . . ?
C29 C30 H30A 120.6 . . ?
O7 C31 O8 121.1(11) . . ?
O7 C31 C25 119.7(12) . . ?
O8 C31 C25 119.1(12) . . ?
O7 C31 Cd2 62.3(6) . 1_554 ?
O8 C31 Cd2 58.8(6) . 1_554 ?
C25 C31 Cd2 173.9(8) . 1_554 ?
O1 C32 C34 111.8(10) . . ?
O1 C32 C33 102.3(13) . . ?
C34 C32 C33 108.2(12) . . ?
O1 C32 H32A 111.4 . . ?
C34 C32 H32A 111.4 . . ?
C33 C32 H32A 111.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C34 O3 123.2(13) . . ?
O2 C34 C32 122.2(11) . . ?
O3 C34 C32 114.6(12) . . ?
O4 C35 C36 106.4(17) . . ?
O4 C35 C37 109.9(15) . . ?
C36 C35 C37 117.7(18) . . ?
O4 C35 H35A 107.5 . . ?
C36 C35 H35A 107.5 . . ?
C37 C35 H35A 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6 C37 O5 131.5(18) . . ?
O6 C37 C35 105.1(17) . . ?
O5 C37 C35 113(2) . . ?
C39 C38 C43 119.2(10) . . ?
C39 C38 C44 119.7(10) . . ?
C43 C38 C44 121.1(11) . . ?
C40 C39 C38 119.8(11) . . ?
C40 C39 H39A 120.1 . . ?
C38 C39 H39A 120.1 . . ?
O12 C40 C39 115.1(10) . . ?
O12 C40 C41 124.0(10) . . ?
C39 C40 C41 120.6(10) . . ?
C42 C41 C40 119.3(11) . . ?
C42 C41 H41A 120.3 . . ?
C40 C41 H41A 120.3 . . ?
O9 C42 C41 115.3(11) . . ?
O9 C42 C43 124.0(11) . . ?
C41 C42 C43 120.7(11) . . ?
C42 C43 C38 120.3(11) . . ?
C42 C43 H43A 119.8 . . ?
C38 C43 H43A 119.8 . . ?
O15 C44 O16 121.4(11) . . ?
O15 C44 C38 118.4(11) . . ?
O16 C44 C38 120.1(11) . . ?
O15 C44 Cd1 55.7(6) . 1_556 ?
O16 C44 Cd1 66.2(7) . 1_556 ?
C38 C44 Cd1 171.2(8) . 1_556 ?
O9 C45 C47 112.3(13) . . ?
O9 C45 C46 107.6(19) . . ?
C47 C45 C46 110.5(17) . . ?
O9 C45 H45A 108.8 . . ?
C47 C45 H45A 108.8 . . ?
C46 C45 H45A 108.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O10 C47 O11 124(2) . . ?
O10 C47 C45 115.8(19) . . ?
O11 C47 C45 118.6(16) . . ?
O12 C48 C50 111.7(10) . . ?
O12 C48 C49 105.8(10) . . ?
C50 C48 C49 111.3(11) . . ?
O12 C48 H48A 109.3 . . ?
C50 C48 H48A 109.3 . . ?
C49 C48 H48A 109.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O13 C50 O14 125.6(11) . . ?
O13 C50 C48 113.9(10) . . ?
O14 C50 C48 120.4(11) . . ?
C1 N1 C12 119.9(11) . . ?
C1 N1 Cd1 125.3(9) . . ?
C12 N1 Cd1 114.4(8) . . ?
C10 N2 C11 118.7(11) . . ?
C10 N2 Cd1 125.9(9) . . ?
C11 N2 Cd1 115.0(7) . . ?
C13 N3 C24 118.2(13) . . ?
C13 N3 Cd2 125.3(12) . . ?
C24 N3 Cd2 116.4(9) . . ?
C22 N4 C23 119.2(14) . . ?
C22 N4 Cd2 124.6(10) . . ?
C23 N4 Cd2 116.1(9) . . ?
C29 O1 C32 116.5(11) . . ?
C34 O2 Cd1 149.8(10) . . ?
C34 O3 Cd2 119.8(9) . . ?
C35 O4 C27 120.8(12) . . ?
C37 O5 H5 109.5 . . ?
C31 O7 Cd2 90.3(8) . 1_554 ?
C31 O8 Cd2 93.1(8) . 1_554 ?
C42 O9 C45 120.7(11) . . ?
C47 O11 H11 109.5 . . ?
C40 O12 C48 119.0(9) . . ?
C50 O13 Cd1 117.5(7) . . ?
C50 O14 Cd2 152.8(9) . . ?
C44 O15 Cd1 98.0(7) . 1_556 ?
C44 O16 Cd1 86.8(8) . 1_556 ?

_refine_diff_density_max         1.870
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.119

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1867801'
loop_
_audit_author_name
_audit_author_address
'xiuwen wang'
;School of Chemistry and Materials Science, Heilongjiang University
China
;
_audit_update_record             
;
2018-09-14 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 Co O10'
_chemical_formula_weight         577.39

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)
_chemical_absolute_configuration ad

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

_cell_length_a                   4.50990(10)
_cell_length_b                   20.3181(7)
_cell_length_c                   13.1808(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6140(10)
_cell_angle_gamma                90.00
_cell_volume                     1202.00(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    5901
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      28.27

_exptl_crystal_description       schistose
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             594
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8538
_exptl_absorpt_correction_T_max  0.9194
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26224
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         28.27
_reflns_number_total             5901
_reflns_number_gt                5699
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0344P)²+0.1384P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(7)
_refine_ls_number_reflns         5901
_refine_ls_number_parameters     354
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0578
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.17131(4) 0.959446(10) 0.826070(13) 0.01863(5) Uani 1 1 d . . .
C1 C 0.5580(3) 1.15819(8) 0.80894(12) 0.0235(3) Uani 1 1 d . . .
C2 C 0.5243(4) 1.21159(8) 0.74520(13) 0.0261(3) Uani 1 1 d . . .
H2A H 0.3892 1.2096 0.6872 0.031 Uiso 1 1 calc R . .
C3 C 0.6915(3) 1.26938(8) 0.76636(12) 0.0237(3) Uani 1 1 d . . .
C4 C 0.6482(4) 1.32623(9) 0.70406(13) 0.0311(4) Uani 1 1 d . . .
H4A H 0.5151 1.3247 0.6456 0.037 Uiso 1 1 calc R . .
C5 C 0.7981(4) 1.38278(8) 0.72858(13) 0.0293(3) Uani 1 1 d . . .
H5A H 0.7671 1.4196 0.6869 0.035 Uiso 1 1 calc R . .
C6 C 1.0021(3) 1.38609(7) 0.81759(12) 0.0223(3) Uani 1 1 d . . .
C7 C 1.0551(4) 1.33187(8) 0.87776(12) 0.0239(3) Uani 1 1 d . . .
H7A H 1.1942 1.3340 0.9346 0.029 Uiso 1 1 calc R . .
C8 C 0.8995(3) 1.27230(7) 0.85410(12) 0.0222(3) Uani 1 1 d . . .
C9 C 0.9365(4) 1.21540(8) 0.91690(13) 0.0276(3) Uani 1 1 d . . .
H9A H 1.0765 1.2159 0.9736 0.033 Uiso 1 1 calc R . .
C10 C 0.7714(4) 1.16020(8) 0.89568(13) 0.0283(3) Uani 1 1 d . . .
H10A H 0.7981 1.1237 0.9381 0.034 Uiso 1 1 calc R . .
C11 C 0.3659(3) 1.09958(7) 0.78991(12) 0.0226(3) Uani 1 1 d . . .
C12 C 1.3676(3) 1.45499(9) 0.91102(10) 0.0207(3) Uani 1 1 d . . .
H12A H 1.5249 1.4236 0.8985 0.025 Uiso 1 1 calc R . .
C13 C 1.4776(4) 1.52467(9) 0.89674(13) 0.0301(4) Uani 1 1 d . . .
H13A H 1.5300 1.5299 0.8283 0.045 Uiso 1 1 calc R . .
H13B H 1.6494 1.5328 0.9440 0.045 Uiso 1 1 calc R . .
H13C H 1.3230 1.5553 0.9088 0.045 Uiso 1 1 calc R . .
C14 C 1.2831(3) 1.44654(6) 1.01996(11) 0.0176(3) Uani 1 1 d . . .
C15 C -0.0582(4) 0.75158(8) 0.76356(13) 0.0254(3) Uani 1 1 d . . .
C16 C 0.0431(4) 0.68757(8) 0.78952(13) 0.0294(3) Uani 1 1 d . . .
H16A H 0.1942 0.6816 0.8420 0.035 Uiso 1 1 calc R . .
C17 C -0.0799(4) 0.63427(8) 0.73794(13) 0.0281(3) Uani 1 1 d . . .
H17A H -0.0126 0.5922 0.7558 0.034 Uiso 1 1 calc R . .
C18 C -0.3102(3) 0.64262(8) 0.65704(12) 0.0243(3) Uani 1 1 d . . .
C19 C -0.4335(4) 0.58833(8) 0.60031(13) 0.0269(3) Uani 1 1 d . . .
H19A H -0.3663 0.5459 0.6162 0.032 Uiso 1 1 calc R . .
C20 C -0.6522(4) 0.59828(8) 0.52191(12) 0.0260(3) Uani 1 1 d . . .
C21 C -0.7630(4) 0.66211(9) 0.49851(13) 0.0311(4) Uani 1 1 d . . .
H21A H -0.9149 0.6680 0.4463 0.037 Uiso 1 1 calc R . .
C22 C -0.6474(4) 0.71491(8) 0.55226(14) 0.0306(4) Uani 1 1 d . . .
H22A H -0.7210 0.7568 0.5363 0.037 Uiso 1 1 calc R . .
C23 C -0.4158(3) 0.70691(8) 0.63250(12) 0.0247(3) Uani 1 1 d . . .
C24 C -0.2846(4) 0.76113(8) 0.68765(13) 0.0264(3) Uani 1 1 d . . .
H24A H -0.3525 0.8035 0.6722 0.032 Uiso 1 1 calc R . .
C25 C 0.0810(4) 0.81100(8) 0.81317(12) 0.0252(3) Uani 1 1 d . . .
C26 C -0.6122(4) 0.49167(8) 0.44495(13) 0.0267(3) Uani 1 1 d . . .
H26A H -0.4058 0.4987 0.4735 0.032 Uiso 1 1 calc R . .
C27 C -0.7387(5) 0.43264(11) 0.49555(16) 0.0466(5) Uani 1 1 d . . .
H27A H -0.7335 0.4403 0.5676 0.070 Uiso 1 1 calc R . .
H27B H -0.6219 0.3944 0.4836 0.070 Uiso 1 1 calc R . .
H27C H -0.9409 0.4257 0.4676 0.070 Uiso 1 1 calc R . .
C28 C -0.6197(3) 0.48021(7) 0.33017(12) 0.0197(3) Uani 1 1 d . . .
O1 O 0.3534(2) 1.05540(5) 0.85256(9) 0.0254(2) Uani 1 1 d . . .
O2 O 0.2106(3) 1.09980(6) 0.70013(10) 0.0331(3) Uani 1 1 d . . .
H2 H 0.0923 1.0690 0.6967 0.050 Uiso 1 1 calc R . .
O3 O 1.1210(2) 1.44736(5) 0.83446(8) 0.0249(2) Uani 1 1 d . . .
O4 O 1.0412(2) 1.46839(6) 1.04232(8) 0.0253(2) Uani 1 1 d . . .
O5 O 1.4773(2) 1.41803(5) 1.08161(8) 0.0224(2) Uani 1 1 d . . .
O6 O 0.0026(3) 0.86595(6) 0.78669(10) 0.0294(3) Uani 1 1 d . . .
O7 O 0.2978(4) 0.79940(7) 0.88539(12) 0.0492(4) Uani 1 1 d . . .
H7 H 0.3788 0.8342 0.9034 0.074 Uiso 1 1 calc R . .
O8 O -0.7846(3) 0.54917(6) 0.46219(10) 0.0337(3) Uani 1 1 d . . .
O9 O -0.4062(2) 0.44904(6) 0.30251(8) 0.0262(2) Uani 1 1 d . . .
O10 O -0.8394(2) 0.50275(5) 0.27379(8) 0.0238(2) 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 O4 2.0704(10) 2_647 ?
Co1 O5 2.0792(11) 2_747 ?
Co1 O10 2.0886(11) 2_456 ?
Co1 O6 2.0927(11) . ?
Co1 O9 2.0954(10) 2_556 ?
Co1 O1 2.1309(11) . ?
C1 C2 1.372(2) . ?
C1 C10 1.421(2) . ?
C1 C11 1.479(2) . ?
C2 C3 1.409(2) . ?
C2 H2A 0.9300 . ?
C3 C8 1.417(2) . ?
C3 C4 1.420(2) . ?
C4 C5 1.356(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.420(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.365(2) . ?
C6 O3 1.3652(18) . ?
C7 C8 1.418(2) . ?
C7 H7A 0.9300 . ?
C8 C9 1.422(2) . ?
C9 C10 1.360(2) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 O1 1.225(2) . ?
C11 O2 1.3151(19) . ?
C12 O3 1.4350(16) . ?
C12 C13 1.518(2) . ?
C12 C14 1.5309(19) . ?
C12 H12A 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 O4 1.2395(18) . ?
C14 O5 1.2743(17) . ?
C15 C24 1.372(2) . ?
C15 C16 1.410(2) . ?
C15 C25 1.483(2) . ?
C16 C17 1.367(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.424(2) . ?
C17 H17A 0.9300 . ?
C18 C19 1.415(2) . ?
C18 C23 1.417(2) . ?
C19 C20 1.372(2) . ?
C19 H19A 0.9300 . ?
C20 O8 1.3711(19) . ?
C20 C21 1.413(2) . ?
C21 C22 1.361(2) . ?
C21 H21A 0.9300 . ?
C22 C23 1.421(2) . ?
C22 H22A 0.9300 . ?
C23 C24 1.417(2) . ?
C24 H24A 0.9300 . ?
C25 O6 1.212(2) . ?
C25 O7 1.317(2) . ?
C26 O8 1.4337(19) . ?
C26 C27 1.511(3) . ?
C26 C28 1.528(2) . ?
C26 H26A 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O9 1.2366(19) . ?
C28 O10 1.2647(18) . ?
O2 H2 0.8200 . ?
O4 Co1 2.0704(10) 2_657 ?
O5 Co1 2.0792(11) 2_757 ?
O7 H7 0.8200 . ?
O9 Co1 2.0954(10) 2_546 ?
O10 Co1 2.0886(10) 2_446 ?

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 Co1 O5 86.22(4) 2_647 2_747 ?
O4 Co1 O10 97.41(4) 2_647 2_456 ?
O5 Co1 O10 176.04(5) 2_747 2_456 ?
O4 Co1 O6 95.78(5) 2_647 . ?
O5 Co1 O6 90.89(4) 2_747 . ?
O10 Co1 O6 90.31(5) 2_456 . ?
O4 Co1 O9 177.08(4) 2_647 2_556 ?
O5 Co1 O9 90.90(4) 2_747 2_556 ?
O10 Co1 O9 85.45(4) 2_456 2_556 ?
O6 Co1 O9 84.72(5) . 2_556 ?
O4 Co1 O1 89.14(5) 2_647 . ?
O5 Co1 O1 90.85(4) 2_747 . ?
O10 Co1 O1 87.64(4) 2_456 . ?
O6 Co1 O1 174.88(5) . . ?
O9 Co1 O1 90.44(5) 2_556 . ?
C2 C1 C10 119.73(14) . . ?
C2 C1 C11 120.32(14) . . ?
C10 C1 C11 119.91(14) . . ?
C1 C2 C3 120.86(15) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C2 C3 C8 119.69(14) . . ?
C2 C3 C4 121.53(15) . . ?
C8 C3 C4 118.72(14) . . ?
C5 C4 C3 120.96(15) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C6 120.31(15) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C7 C6 O3 126.71(14) . . ?
C7 C6 C5 120.30(14) . . ?
O3 C6 C5 112.97(13) . . ?
C6 C7 C8 120.40(14) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C3 C8 C7 119.28(14) . . ?
C3 C8 C9 118.14(14) . . ?
C7 C8 C9 122.55(14) . . ?
C10 C9 C8 121.32(15) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C9 C10 C1 120.21(15) . . ?
C9 C10 H10A 119.9 . . ?
C1 C10 H10A 119.9 . . ?
O1 C11 O2 123.60(14) . . ?
O1 C11 C1 122.72(14) . . ?
O2 C11 C1 113.67(13) . . ?
O3 C12 C13 104.70(12) . . ?
O3 C12 C14 113.62(11) . . ?
C13 C12 C14 109.59(13) . . ?
O3 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C14 C12 H12A 109.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 O5 125.24(13) . . ?
O4 C14 C12 119.24(12) . . ?
O5 C14 C12 115.50(12) . . ?
C24 C15 C16 120.53(15) . . ?
C24 C15 C25 117.34(15) . . ?
C16 C15 C25 122.08(15) . . ?
C17 C16 C15 120.27(15) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 120.59(15) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C19 C18 C23 119.47(14) . . ?
C19 C18 C17 121.52(15) . . ?
C23 C18 C17 119.00(14) . . ?
C20 C19 C18 119.95(15) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
O8 C20 C19 124.45(15) . . ?
O8 C20 C21 114.71(14) . . ?
C19 C20 C21 120.82(15) . . ?
C22 C21 C20 120.05(15) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.88(15) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C18 C23 C24 119.04(14) . . ?
C18 C23 C22 118.78(14) . . ?
C24 C23 C22 122.18(15) . . ?
C15 C24 C23 120.54(15) . . ?
C15 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
O6 C25 O7 123.21(14) . . ?
O6 C25 C15 121.61(15) . . ?
O7 C25 C15 115.16(15) . . ?
O8 C26 C27 110.06(15) . . ?
O8 C26 C28 108.75(13) . . ?
C27 C26 C28 110.09(14) . . ?
O8 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C28 C26 H26A 109.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O9 C28 O10 126.87(14) . . ?
O9 C28 C26 115.32(13) . . ?
O10 C28 C26 117.81(13) . . ?
C11 O1 Co1 127.06(10) . . ?
C11 O2 H2 109.5 . . ?
C6 O3 C12 118.56(12) . . ?
C14 O4 Co1 131.16(10) . 2_657 ?
C14 O5 Co1 128.78(9) . 2_757 ?
C25 O6 Co1 132.54(11) . . ?
C25 O7 H7 109.5 . . ?
C20 O8 C26 118.14(12) . . ?
C28 O9 Co1 131.03(10) . 2_546 ?
C28 O10 Co1 133.61(10) . 2_446 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.040

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

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1965710'
loop_
_audit_author_name
_audit_author_address
'Liqing Zhang'
;Heilongjiang University
China
;
_audit_update_record             
;
2019-11-14 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C124 H98 Cd6 N12 O35'
_chemical_formula_weight         2990.54

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)
_chemical_absolute_configuration ad

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

_cell_length_a                   10.7966(4)
_cell_length_b                   42.8603(17)
_cell_length_c                   13.9138(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.311(2)
_cell_angle_gamma                90.00
_cell_volume                     6313.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    30219
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      28.28

_exptl_crystal_description       schistose
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2988
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8057
_exptl_absorpt_correction_T_max  0.8818
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61623
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         28.28
_reflns_number_total             30219
_reflns_number_gt                22029
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0969P)²+10.6897P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_number_reflns         30219
_refine_ls_number_parameters     1602
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.1992
_refine_ls_wR_factor_gt          0.1870
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.39617(8) 1.14149(2) 0.75378(6) 0.0679(2) Uani 1 1 d . . .
Cd2 Cd -0.80266(6) 0.955775(13) 0.67890(5) 0.04842(14) Uani 1 1 d . . .
Cd3 Cd -0.27098(6) 0.858887(18) 1.06641(5) 0.05691(17) Uani 1 1 d . . .
Cd4 Cd -0.84410(7) 0.783873(15) 0.63217(5) 0.05646(17) Uani 1 1 d . . .
Cd5 Cd -1.10154(9) 0.733407(16) 0.74300(7) 0.0772(3) Uani 1 1 d . . .
Cd6 Cd -0.96108(7) 0.546772(16) 0.85526(6) 0.06046(19) Uani 1 1 d . . .
N1 N -0.4031(9) 1.1928(2) 0.6881(7) 0.063(2) Uani 1 1 d . . .
N2 N -0.5028(7) 1.14020(16) 0.5909(5) 0.0485(15) Uani 1 1 d . . .
N3 N -0.7390(7) 0.91528(17) 0.7891(5) 0.0474(15) Uani 1 1 d . . .
N4 N -0.7826(7) 0.97516(15) 0.8395(6) 0.0473(16) Uani 1 1 d . . .
N5 N -0.3349(7) 0.9015(2) 0.9680(6) 0.0553(18) Uani 1 1 d . . .
N6 N -0.2624(9) 0.9041(2) 1.1648(7) 0.068(2) Uani 1 1 d . . .
N7 N -0.9319(7) 0.78366(17) 0.4633(6) 0.0513(16) Uani 1 1 d . . .
N8 N -0.8303(7) 0.73305(19) 0.5633(6) 0.0542(17) Uani 1 1 d . . .
N9 N -1.1703(7) 0.73630(18) 0.5721(8) 0.065(2) Uani 1 1 d . . .
N10 N -1.0717(9) 0.68584(19) 0.6748(7) 0.066(2) Uani 1 1 d . . .
N11 N -0.9905(8) 0.4928(2) 0.8399(8) 0.069(2) Uani 1 1 d . . .
N12 N -0.9035(9) 0.5269(2) 1.0091(7) 0.072(3) Uani 1 1 d . . .
C1 C -0.3572(11) 1.2180(3) 0.7350(9) 0.071(3) Uani 1 1 d . . .
H1A H -0.3334 1.2175 0.8029 0.085 Uiso 1 1 calc R . .
C2 C -0.3428(13) 1.2464(3) 0.6842(14) 0.092(5) Uani 1 1 d . . .
H2A H -0.2962 1.2629 0.7165 0.111 Uiso 1 1 calc R . .
C3 C -0.3960(11) 1.2488(3) 0.5924(13) 0.077(4) Uani 1 1 d . . .
H3A H -0.3977 1.2682 0.5626 0.093 Uiso 1 1 calc R . .
C4 C -0.4536(10) 1.2222(3) 0.5334(10) 0.071(3) Uani 1 1 d . . .
C5 C -0.5070(11) 1.2237(3) 0.4382(9) 0.069(3) Uani 1 1 d . . .
H5A H -0.5105 1.2428 0.4062 0.083 Uiso 1 1 calc R . .
C6 C -0.5560(10) 1.1982(3) 0.3872(9) 0.070(3) Uani 1 1 d . . .
H6A H -0.5869 1.1995 0.3201 0.084 Uiso 1 1 calc R . .
C7 C -0.5597(8) 1.1685(2) 0.4391(7) 0.055(2) Uani 1 1 d . . .
C8 C -0.6133(8) 1.1414(3) 0.3944(7) 0.061(2) Uani 1 1 d . . .
H8A H -0.6528 1.1417 0.3286 0.073 Uiso 1 1 calc R . .
C9 C -0.6085(9) 1.1154(3) 0.4446(8) 0.059(2) Uani 1 1 d . . .
H9A H -0.6438 1.0972 0.4140 0.071 Uiso 1 1 calc R . .
C10 C -0.5513(11) 1.1147(3) 0.5426(8) 0.069(3) Uani 1 1 d . . .
H10A H -0.5463 1.0958 0.5760 0.083 Uiso 1 1 calc R . .
C11 C -0.5039(9) 1.1673(2) 0.5405(7) 0.051(2) Uani 1 1 d . . .
C12 C -0.4507(9) 1.1949(2) 0.5915(7) 0.052(2) Uani 1 1 d . . .
C13 C -0.7201(10) 0.8864(2) 0.7682(8) 0.058(2) Uani 1 1 d . . .
H13A H -0.7313 0.8810 0.7023 0.070 Uiso 1 1 calc R . .
C14 C -0.6836(10) 0.8626(2) 0.8384(8) 0.063(2) Uani 1 1 d . . .
H14A H -0.6709 0.8424 0.8179 0.075 Uiso 1 1 calc R . .
C15 C -0.6671(10) 0.8690(2) 0.9351(9) 0.064(3) Uani 1 1 d . . .
H15A H -0.6473 0.8534 0.9820 0.077 Uiso 1 1 calc R . .
C16 C -0.6814(7) 0.9011(2) 0.9628(7) 0.0460(18) Uani 1 1 d . . .
C17 C -0.6562(9) 0.9107(2) 1.0629(7) 0.057(2) Uani 1 1 d . . .
H17A H -0.6282 0.8963 1.1123 0.069 Uiso 1 1 calc R . .
C18 C -0.6733(10) 0.9408(3) 1.0860(7) 0.071(3) Uani 1 1 d . . .
H18A H -0.6544 0.9468 1.1515 0.085 Uiso 1 1 calc R . .
C19 C -0.7191(8) 0.9637(2) 1.0136(7) 0.052(2) Uani 1 1 d . . .
C20 C -0.7447(10) 0.9958(3) 1.0349(8) 0.064(3) Uani 1 1 d . . .
H20A H -0.7342 1.0027 1.0994 0.077 Uiso 1 1 calc R . .
C21 C -0.7843(11) 1.0158(2) 0.9594(9) 0.069(3) Uani 1 1 d . . .
H21A H -0.7994 1.0366 0.9722 0.083 Uiso 1 1 calc R . .
C22 C -0.8021(10) 1.0054(2) 0.8646(8) 0.057(2) Uani 1 1 d . . .
H22A H -0.8289 1.0197 0.8146 0.069 Uiso 1 1 calc R . .
C23 C -0.7389(7) 0.9550(2) 0.9134(6) 0.0436(16) Uani 1 1 d . . .
C24 C -0.7212(7) 0.92348(19) 0.8884(6) 0.0415(16) Uani 1 1 d . . .
C25 C -0.3716(10) 0.8999(3) 0.8723(9) 0.073(3) Uani 1 1 d . . .
H25A H -0.3689 0.8805 0.8426 0.087 Uiso 1 1 calc R . .
C26 C -0.4147(11) 0.9255(3) 0.8120(9) 0.067(3) Uani 1 1 d . . .
H26A H -0.4332 0.9236 0.7441 0.080 Uiso 1 1 calc R . .
C27 C -0.4281(10) 0.9528(4) 0.8564(11) 0.089(4) Uani 1 1 d . . .
H27A H -0.4632 0.9698 0.8195 0.106 Uiso 1 1 calc R . .
C28 C -0.3883(10) 0.9556(3) 0.9604(12) 0.079(3) Uani 1 1 d . . .
C29 C -0.4002(12) 0.9830(4) 1.0092(15) 0.098(5) Uani 1 1 d . . .
H29A H -0.4334 1.0001 0.9714 0.118 Uiso 1 1 calc R . .
C30 C -0.3704(14) 0.9871(3) 1.1000(14) 0.093(4) Uani 1 1 d . . .
H30A H -0.3814 1.0064 1.1275 0.111 Uiso 1 1 calc R . .
C31 C -0.3172(12) 0.9606(4) 1.1623(14) 0.103(6) Uani 1 1 d . . .
C32 C -0.2811(15) 0.9581(5) 1.2715(16) 0.120(7) Uani 1 1 d . . .
H32A H -0.2912 0.9755 1.3091 0.144 Uiso 1 1 calc R . .
C33 C -0.235(2) 0.9321(6) 1.3169(14) 0.127(8) Uani 1 1 d . . .
H33A H -0.2092 0.9322 1.3847 0.152 Uiso 1 1 calc R . .
C34 C -0.2245(11) 0.9044(4) 1.2651(10) 0.083(4) Uani 1 1 d . . .
H34A H -0.1921 0.8864 1.2984 0.100 Uiso 1 1 calc R . .
C35 C -0.3057(9) 0.9308(3) 1.1168(9) 0.063(3) Uani 1 1 d . . .
C36 C -0.3460(8) 0.9304(3) 1.0106(8) 0.059(3) Uani 1 1 d . . .
C37 C -0.9822(10) 0.8091(2) 0.4133(8) 0.062(2) Uani 1 1 d . . .
H37A H -0.9853 0.8275 0.4480 0.075 Uiso 1 1 calc R . .
C38 C -1.0294(11) 0.8094(3) 0.3134(10) 0.081(3) Uani 1 1 d . . .
H38A H -1.0573 0.8277 0.2804 0.097 Uiso 1 1 calc R . .
C39 C -1.0333(10) 0.7807(3) 0.2643(8) 0.067(3) Uani 1 1 d . . .
H39A H -1.0732 0.7795 0.1988 0.081 Uiso 1 1 calc R . .
C40 C -0.9777(8) 0.7537(2) 0.3125(7) 0.055(2) Uani 1 1 d . . .
C41 C -0.9779(14) 0.7245(3) 0.2716(9) 0.082(4) Uani 1 1 d . . .
H41A H -1.0184 0.7224 0.2064 0.099 Uiso 1 1 calc R . .
C42 C -0.9262(11) 0.6995(3) 0.3160(9) 0.071(3) Uani 1 1 d . . .
H42A H -0.9215 0.6812 0.2808 0.085 Uiso 1 1 calc R . .
C43 C -0.8763(9) 0.7004(2) 0.4208(8) 0.056(2) Uani 1 1 d . . .
C44 C -0.8246(12) 0.6748(2) 0.4741(11) 0.079(4) Uani 1 1 d . . .
H44A H -0.8215 0.6556 0.4439 0.095 Uiso 1 1 calc R . .
C45 C -0.7770(10) 0.6783(2) 0.5738(9) 0.062(3) Uani 1 1 d . . .
H45A H -0.7451 0.6613 0.6124 0.075 Uiso 1 1 calc R . .
C46 C -0.7786(10) 0.7077(2) 0.6137(8) 0.062(2) Uani 1 1 d . . .
H46A H -0.7417 0.7103 0.6794 0.075 Uiso 1 1 calc R . .
C47 C -0.8778(6) 0.72952(18) 0.4698(7) 0.0431(17) Uani 1 1 d . . .
C48 C -0.9305(7) 0.7563(2) 0.4161(7) 0.0464(18) Uani 1 1 d . . .
C49 C -1.2190(12) 0.7610(3) 0.5165(12) 0.088(4) Uani 1 1 d . . .
H49A H -1.2227 0.7800 0.5484 0.105 Uiso 1 1 calc R . .
C50 C -1.2638(11) 0.7604(3) 0.4154(12) 0.087(4) Uani 1 1 d . . .
H50A H -1.2894 0.7784 0.3796 0.105 Uiso 1 1 calc R . .
C51 C -1.2679(10) 0.7321(3) 0.3726(10) 0.074(3) Uani 1 1 d . . .
H51A H -1.3103 0.7302 0.3079 0.089 Uiso 1 1 calc R . .
C52 C -1.2104(9) 0.7047(3) 0.4215(10) 0.072(3) Uani 1 1 d . . .
C53 C -1.2065(11) 0.6770(3) 0.3786(10) 0.075(3) Uani 1 1 d . . .
H53A H -1.2383 0.6753 0.3116 0.090 Uiso 1 1 calc R . .
C54 C -1.1579(10) 0.6515(3) 0.4290(11) 0.074(3) Uani 1 1 d . . .
H54A H -1.1567 0.6326 0.3966 0.089 Uiso 1 1 calc R . .
C55 C -1.1099(10) 0.6534(2) 0.5284(9) 0.061(2) Uani 1 1 d . . .
C56 C -1.0549(12) 0.6279(2) 0.5855(11) 0.077(3) Uani 1 1 d . . .
H56A H -1.0477 0.6087 0.5561 0.093 Uiso 1 1 calc R . .
C57 C -1.0132(15) 0.6313(2) 0.6815(12) 0.086(4) Uani 1 1 d . . .
H57A H -0.9780 0.6144 0.7191 0.103 Uiso 1 1 calc R . .
C58 C -1.0224(12) 0.6607(2) 0.7268(11) 0.078(3) Uani 1 1 d . . .
H58A H -0.9936 0.6626 0.7940 0.094 Uiso 1 1 calc R . .
C59 C -1.1167(9) 0.6820(2) 0.5779(9) 0.061(3) Uani 1 1 d . . .
C60 C -1.1693(10) 0.7089(2) 0.5228(10) 0.068(3) Uani 1 1 d . . .
C61 C -1.0246(14) 0.4766(3) 0.7588(10) 0.083(4) Uani 1 1 d . . .
H61A H -1.0310 0.4870 0.6993 0.099 Uiso 1 1 calc R . .
C62 C -1.0505(13) 0.4461(3) 0.7566(16) 0.100(5) Uani 1 1 d . . .
H62A H -1.0832 0.4362 0.6977 0.121 Uiso 1 1 calc R . .
C63 C -1.0282(10) 0.4303(3) 0.8414(12) 0.082(4) Uani 1 1 d . . .
H63A H -1.0425 0.4089 0.8419 0.098 Uiso 1 1 calc R . .
C64 C -0.9823(11) 0.4465(3) 0.9310(10) 0.072(3) Uani 1 1 d . . .
C65 C -0.9691(13) 0.4296(3) 1.0212(11) 0.078(3) Uani 1 1 d . . .
H65A H -0.9887 0.4085 1.0218 0.094 Uiso 1 1 calc R . .
C66 C -0.9284(11) 0.4450(4) 1.1031(14) 0.101(6) Uani 1 1 d . . .
H66A H -0.9165 0.4337 1.1614 0.122 Uiso 1 1 calc R . .
C67 C -0.8997(11) 0.4795(3) 1.1096(9) 0.069(3) Uani 1 1 d . . .
C68 C -0.8663(14) 0.4950(5) 1.1883(11) 0.102(5) Uani 1 1 d . . .
H68A H -0.8607 0.4852 1.2486 0.122 Uiso 1 1 calc R . .
C69 C -0.8373(14) 0.5273(4) 1.1845(11) 0.090(4) Uani 1 1 d . . .
H69A H -0.8059 0.5384 1.2416 0.108 Uiso 1 1 calc R . .
C70 C -0.8571(13) 0.5421(4) 1.0931(12) 0.101(5) Uani 1 1 d . . .
H70A H -0.8375 0.5632 1.0902 0.122 Uiso 1 1 calc R . .
C71 C -0.9210(10) 0.4952(2) 1.0146(9) 0.064(3) Uani 1 1 d . . .
C72 C -0.9682(8) 0.4786(2) 0.9297(8) 0.056(2) Uani 1 1 d . . .
C73 C -1.0351(13) 1.1030(2) 0.7537(9) 0.074(3) Uani 1 1 d . . .
C74 C -0.9278(9) 1.1010(2) 0.8309(8) 0.058(2) Uani 1 1 d . . .
H74A H -0.9304 1.1094 0.8921 0.070 Uiso 1 1 calc R . .
C75 C -0.8214(10) 1.08680(19) 0.8150(7) 0.057(2) Uani 1 1 d . . .
C76 C -0.8132(12) 1.0747(2) 0.7243(6) 0.067(3) Uani 1 1 d . . .
H76A H -0.7390 1.0656 0.7135 0.080 Uiso 1 1 calc R . .
C77 C -0.9205(14) 1.0768(2) 0.6492(8) 0.072(3) Uani 1 1 d . . .
C78 C -1.0237(11) 1.0907(3) 0.6618(11) 0.078(3) Uani 1 1 d . . .
H78A H -1.0911 1.0926 0.6091 0.093 Uiso 1 1 calc R . .
C79 C -1.1536(12) 1.1182(3) 0.7706(13) 0.078(3) Uani 1 1 d . . .
C80 C -0.6088(10) 1.0744(2) 0.8785(7) 0.056(2) Uani 1 1 d . . .
H80A H -0.6204 1.0542 0.8453 0.067 Uiso 1 1 calc R . .
C81 C -0.5200(11) 1.0717(3) 0.9801(7) 0.070(3) Uani 1 1 d . . .
H81A H -0.5543 1.0570 1.0197 0.105 Uiso 1 1 calc R . .
H81B H -0.5123 1.0917 1.0117 0.105 Uiso 1 1 calc R . .
H81C H -0.4382 1.0648 0.9718 0.105 Uiso 1 1 calc R . .
C82 C -0.5471(11) 1.0984(2) 0.8192(8) 0.060(2) Uani 1 1 d . . .
C83 C -0.8269(15) 1.0464(3) 0.5412(8) 0.080(3) Uani 1 1 d . . .
H83A H -0.7467 1.0578 0.5560 0.095 Uiso 1 1 calc R . .
C84 C -0.859(2) 1.0375(4) 0.4339(10) 0.111(6) Uani 1 1 d . . .
H84A H -0.8849 1.0558 0.3952 0.166 Uiso 1 1 calc R . .
H84B H -0.9260 1.0225 0.4238 0.166 Uiso 1 1 calc R . .
H84C H -0.7856 1.0286 0.4148 0.166 Uiso 1 1 calc R . .
C85 C -0.8203(16) 1.0159(3) 0.6060(8) 0.075(3) Uani 1 1 d . . .
C86 C -0.5369(11) 0.8429(2) 0.6062(8) 0.061(2) Uani 1 1 d . . .
C87 C -0.4099(16) 0.8367(3) 0.6452(11) 0.090(4) Uani 1 1 d . . .
H87A H -0.3870 0.8176 0.6755 0.108 Uiso 1 1 calc R . .
C88 C -0.3150(13) 0.8594(3) 0.6388(10) 0.083(4) Uani 1 1 d . . .
C89 C -0.3454(10) 0.8865(2) 0.5831(8) 0.062(2) Uani 1 1 d . . .
H89A H -0.2837 0.9011 0.5770 0.074 Uiso 1 1 calc R . .
C90 C -0.4730(11) 0.8911(2) 0.5366(9) 0.066(3) Uani 1 1 d . . .
C91 C -0.5670(10) 0.8703(2) 0.5554(9) 0.062(2) Uani 1 1 d . . .
H91A H -0.6515 0.8752 0.5328 0.075 Uiso 1 1 calc R . .
C92 C -0.646(2) 0.8205(2) 0.6143(10) 0.097(5) Uani 1 1 d . . .
C93 C -0.1413(15) 0.8381(3) 0.7568(12) 0.087(4) Uani 1 1 d . . .
H93A H -0.2101 0.8351 0.7925 0.104 Uiso 1 1 calc R . .
C94 C -0.0358(16) 0.8536(4) 0.8163(13) 0.110(5) Uani 1 1 d . . .
H94A H -0.0365 0.8753 0.7986 0.166 Uiso 1 1 calc R . .
H94B H 0.0413 0.8442 0.8061 0.166 Uiso 1 1 calc R . .
H94C H -0.0413 0.8517 0.8841 0.166 Uiso 1 1 calc R . .
C95 C -0.0971(14) 0.8064(2) 0.7201(11) 0.081(4) Uani 1 1 d . . .
C96 C -0.6163(10) 0.9267(3) 0.4479(8) 0.068(3) Uani 1 1 d . . .
H96A H -0.6642 0.9104 0.4073 0.082 Uiso 1 1 calc R . .
C97 C -0.5987(15) 0.9561(5) 0.3865(10) 0.108(5) Uani 1 1 d . . .
H97A H -0.6070 0.9504 0.3189 0.163 Uiso 1 1 calc R . .
H97B H -0.5163 0.9648 0.4099 0.163 Uiso 1 1 calc R . .
H97C H -0.6618 0.9713 0.3930 0.163 Uiso 1 1 calc R . .
C98 C -0.6826(12) 0.9373(3) 0.5301(9) 0.074(3) Uani 1 1 d . . .
C99 C -0.8984(8) 0.8185(3) 1.0778(8) 0.063(3) Uani 1 1 d . . .
C100 C -0.8650(9) 0.7947(2) 1.0215(8) 0.062(3) Uani 1 1 d . . .
H10B H -0.9246 0.7856 0.9720 0.075 Uiso 1 1 calc R . .
C101 C -0.7431(10) 0.7847(3) 1.0398(7) 0.060(2) Uani 1 1 d . . .
C102 C -0.6526(8) 0.7986(2) 1.1156(7) 0.050(2) Uani 1 1 d . . .
H10C H -0.5692 0.7918 1.1280 0.060 Uiso 1 1 calc R . .
C103 C -0.6898(8) 0.8221(2) 1.1701(7) 0.051(2) Uani 1 1 d . . .
C104 C -0.8116(9) 0.8324(2) 1.1486(9) 0.065(3) Uani 1 1 d . . .
H10D H -0.8356 0.8493 1.1830 0.077 Uiso 1 1 calc R . .
C105 C -1.0344(15) 0.8289(5) 1.0581(14) 0.104(5) Uani 1 1 d . . .
C106 C -0.4802(9) 0.8260(3) 1.2684(7) 0.058(2) Uani 1 1 d . . .
H10E H -0.4731 0.8033 1.2755 0.069 Uiso 1 1 calc R . .
C107 C -0.4179(12) 0.8419(3) 1.3652(8) 0.079(3) Uani 1 1 d . . .
H10F H -0.4254 0.8286 1.4193 0.119 Uiso 1 1 calc R . .
H10G H -0.4593 0.8614 1.3715 0.119 Uiso 1 1 calc R . .
H10H H -0.3302 0.8456 1.3651 0.119 Uiso 1 1 calc R . .
C108 C -0.4105(8) 0.83685(19) 1.1908(6) 0.0451(17) Uani 1 1 d . . .
C109 C -0.7845(15) 0.7431(2) 0.9221(10) 0.093(5) Uani 1 1 d . . .
H10I H -0.8601 0.7383 0.9485 0.112 Uiso 1 1 calc R . .
C110 C -0.7130(19) 0.7131(3) 0.9050(11) 0.117(7) Uani 1 1 d . . .
H11A H -0.6358 0.7118 0.9528 0.176 Uiso 1 1 calc R . .
H11B H -0.6941 0.7135 0.8405 0.176 Uiso 1 1 calc R . .
H11C H -0.7646 0.6953 0.9113 0.176 Uiso 1 1 calc R . .
C111 C -0.8191(11) 0.7600(2) 0.8214(7) 0.059(2) Uani 1 1 d . . .
C112 C -1.2810(8) 0.6041(2) 0.8454(7) 0.051(2) Uani 1 1 d . . .
C113 C -1.2681(10) 0.6322(2) 0.8890(8) 0.063(2) Uani 1 1 d . . .
H11D H -1.1888 0.6394 0.9192 0.076 Uiso 1 1 calc R . .
C114 C -1.3756(10) 0.6504(3) 0.8882(7) 0.065(3) Uani 1 1 d . . .
C115 C -1.4917(9) 0.6402(3) 0.8414(9) 0.068(3) Uani 1 1 d . . .
H11E H -1.5628 0.6525 0.8411 0.082 Uiso 1 1 calc R . .
C116 C -1.5027(8) 0.6122(3) 0.7954(8) 0.059(2) Uani 1 1 d . . .
C117 C -1.4017(9) 0.5923(3) 0.7956(9) 0.065(3) Uani 1 1 d . . .
H117 H -1.4110 0.5727 0.7660 0.078 Uiso 1 1 calc R . .
C118 C -1.1634(8) 0.5837(2) 0.8470(7) 0.051(2) Uani 1 1 d . . .
C119 C -1.2567(13) 0.6952(3) 0.9703(12) 0.094(5) Uani 1 1 d . . .
H11H H -1.1970 0.6803 1.0077 0.113 Uiso 1 1 calc R . .
C120 C -1.297(2) 0.7170(7) 1.044(2) 0.210(18) Uani 1 1 d . . .
H12A H -1.3684 0.7081 1.0668 0.315 Uiso 1 1 calc R . .
H12B H -1.3209 0.7368 1.0141 0.315 Uiso 1 1 calc R . .
H12C H -1.2287 0.7198 1.0990 0.315 Uiso 1 1 calc R . .
C121 C -1.1965(14) 0.7074(3) 0.8885(10) 0.076(3) Uani 1 1 d . . .
C122 C -1.6640(12) 0.5749(4) 0.7174(13) 0.090(4) Uani 1 1 d . . .
H12D H -1.5939 0.5601 0.7344 0.108 Uiso 1 1 calc R . .
C123 C -1.703(4) 0.5767(8) 0.615(2) 0.232(18) Uani 1 1 d . . .
H12E H -1.6401 0.5873 0.5878 0.348 Uiso 1 1 calc R . .
H12F H -1.7814 0.5880 0.5999 0.348 Uiso 1 1 calc R . .
H12G H -1.7153 0.5560 0.5886 0.348 Uiso 1 1 calc R . .
C124 C -1.7719(10) 0.5656(2) 0.7663(8) 0.058(2) Uani 1 1 d . . .
O1 O -0.5821(10) 1.12622(19) 0.8134(7) 0.086(2) Uani 1 1 d . . .
O2 O -0.4561(9) 1.0881(2) 0.7815(7) 0.086(2) Uani 1 1 d . . .
O3 O -0.7097(12) 1.00681(18) 0.6422(8) 0.097(3) Uani 1 1 d . . .
O4 O -0.9102(13) 1.0013(2) 0.6113(8) 0.108(4) Uani 1 1 d . . .
O5 O -1.2337(9) 1.1237(3) 0.6946(11) 0.133(5) Uani 1 1 d . . .
O6 O -1.1703(12) 1.1252(4) 0.8453(13) 0.138(5) Uani 1 1 d . . .
O7 O -0.7215(7) 1.08626(16) 0.8936(5) 0.0590(15) Uani 1 1 d . . .
O8 O -0.9237(12) 1.06465(18) 0.5591(6) 0.101(4) Uani 1 1 d . . .
O9 O -0.1384(10) 0.78319(19) 0.7680(10) 0.107(3) Uani 1 1 d . . .
O10 O -0.0241(10) 0.8075(2) 0.6620(8) 0.087(3) Uani 1 1 d . . .
O11 O -0.6238(11) 0.9425(2) 0.6132(6) 0.095(3) Uani 1 1 d . . .
O12 O -0.8027(9) 0.9383(3) 0.5081(10) 0.111(4) Uani 1 1 d . . .
O13 O -0.7517(10) 0.8302(2) 0.6048(7) 0.084(2) Uani 1 1 d . . .
O14 O -0.6145(14) 0.7935(3) 0.6296(11) 0.125(4) Uani 1 1 d . . .
O15 O -0.1755(11) 0.8586(2) 0.6800(9) 0.112(4) Uani 1 1 d . . .
O16 O -0.4918(7) 0.91735(18) 0.4853(6) 0.0656(18) Uani 1 1 d . . .
O17 O -0.3040(6) 0.8259(2) 1.1993(6) 0.0691(19) Uani 1 1 d . . .
O18 O -0.4627(6) 0.85436(16) 1.1253(5) 0.0581(15) Uani 1 1 d . . .
O19 O -0.7578(8) 0.7824(2) 0.8015(7) 0.088(2) Uani 1 1 d . . .
O20 O -0.8965(7) 0.74643(19) 0.7606(6) 0.074(2) Uani 1 1 d . . .
O21 O -1.1177(10) 0.8130(4) 1.0086(13) 0.159(6) Uani 1 1 d . . .
O22 O -1.0624(8) 0.8532(3) 1.0913(9) 0.099(3) Uani 1 1 d . . .
O23 O -0.6114(6) 0.83498(19) 1.2487(6) 0.0678(19) Uani 1 1 d . . .
O24 O -0.6960(8) 0.76120(16) 0.9899(6) 0.079(2) Uani 1 1 d . . .
O25 O -1.0804(10) 0.7098(2) 0.9072(9) 0.102(3) Uani 1 1 d . . .
O26 O -1.2630(9) 0.7149(2) 0.8119(6) 0.085(2) Uani 1 1 d . . .
O27 O -1.7780(10) 0.5748(2) 0.8443(8) 0.095(3) Uani 1 1 d . . .
O28 O -1.8528(11) 0.5468(3) 0.7233(8) 0.122(4) Uani 1 1 d . . .
O29 O -1.1750(8) 0.55799(18) 0.8019(6) 0.073(2) Uani 1 1 d . . .
O30 O -1.0601(8) 0.59243(18) 0.8967(7) 0.079(2) Uani 1 1 d . . .
O31 O -1.3718(10) 0.6784(2) 0.9351(7) 0.099(3) Uani 1 1 d . . .
O32 O -1.6251(7) 0.6048(2) 0.7495(10) 0.110(4) Uani 1 1 d . . .
O1W O -0.3894(14) 1.1634(3) 0.9076(8) 0.123(4) Uani 1 1 d . . .
H1WA H -0.3451 1.1791 0.9131 0.185 Uiso 1 1 d R . .
H1WB H -0.3541 1.1503 0.9472 0.185 Uiso 1 1 d R . .
O2W O -0.9976(8) 0.9328(2) 0.6492(7) 0.083(2) Uani 1 1 d . . .
H2WA H -0.9917 0.9149 0.6709 0.125 Uiso 1 1 d R . .
H2WB H -1.0298 0.9324 0.5905 0.125 Uiso 1 1 d R . .
O3W O -0.3543(14) 0.8281(3) 0.9352(8) 0.129(5) Uani 1 1 d . . .
H3WA H -0.3201 0.8322 0.8891 0.194 Uiso 1 1 d R . .
H3WB H -0.3915 0.8113 0.9248 0.194 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.214(12) 1_655 ?
Cd1 O1W 2.326(10) . ?
Cd1 N2 2.332(8) . ?
Cd1 N1 2.377(9) . ?
Cd1 O1 2.408(10) . ?
Cd1 O2 2.430(9) . ?
Cd1 O6 2.615(13) 1_655 ?
Cd1 C82 2.735(10) . ?
Cd2 O2W 2.287(8) . ?
Cd2 N3 2.329(7) . ?
Cd2 N4 2.354(8) . ?
Cd2 O11 2.362(10) . ?
Cd2 O4 2.367(9) . ?
Cd2 O12 2.492(13) . ?
Cd2 O3 2.501(9) . ?
Cd3 O22 2.224(9) 1_655 ?
Cd3 O3W 2.288(11) . ?
Cd3 N5 2.306(9) . ?
Cd3 N6 2.363(9) . ?
Cd3 O18 2.379(6) . ?
Cd3 O17 2.408(8) . ?
Cd3 C108 2.679(9) . ?
Cd4 O13 2.286(9) . ?
Cd4 O10 2.300(9) 1_455 ?
Cd4 N7 2.355(7) . ?
Cd4 O19 2.358(9) . ?
Cd4 N8 2.396(8) . ?
Cd4 O14 2.520(14) . ?
Cd4 O20 2.547(9) . ?
Cd4 C92 2.701(17) . ?
Cd5 O9 2.210(8) 1_455 ?
Cd5 O20 2.249(8) . ?
Cd5 O26 2.289(11) . ?
Cd5 N10 2.298(8) . ?
Cd5 N9 2.352(10) . ?
Cd5 O25 2.468(11) . ?
Cd5 C121 2.684(15) . ?
Cd6 N12 2.274(9) . ?
Cd6 O29 2.334(8) . ?
Cd6 N11 2.341(9) . ?
Cd6 O27 2.343(10) 1_655 ?
Cd6 O30 2.355(8) . ?
Cd6 O28 2.362(10) 1_655 ?
Cd6 C118 2.680(8) . ?
Cd6 C124 2.710(11) 1_655 ?
N1 C1 1.309(14) . ?
N1 C12 1.345(13) . ?
N2 C10 1.337(13) . ?
N2 C11 1.354(12) . ?
N3 C13 1.297(12) . ?
N3 C24 1.402(11) . ?
N4 C23 1.355(11) . ?
N4 C22 1.371(11) . ?
N5 C25 1.315(15) . ?
N5 C36 1.389(13) . ?
N6 C35 1.362(16) . ?
N6 C34 1.375(17) . ?
N7 C48 1.347(11) . ?
N7 C37 1.348(12) . ?
N8 C47 1.310(12) . ?
N8 C46 1.351(12) . ?
N9 C49 1.356(15) . ?
N9 C60 1.361(14) . ?
N10 C58 1.347(13) . ?
N10 C59 1.350(14) . ?
N11 C61 1.315(16) . ?
N11 C72 1.367(14) . ?
N12 C70 1.348(18) . ?
N12 C71 1.375(15) . ?
C1 C2 1.43(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.30(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.469(17) . ?
C3 H3A 0.9300 . ?
C4 C5 1.338(18) . ?
C4 C12 1.417(16) . ?
C5 C6 1.352(18) . ?
C5 H5A 0.9300 . ?
C6 C7 1.471(16) . ?
C6 H6A 0.9300 . ?
C7 C8 1.390(15) . ?
C7 C11 1.422(13) . ?
C8 C9 1.311(16) . ?
C8 H8A 0.9300 . ?
C9 C10 1.382(15) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.442(13) . ?
C13 C14 1.415(13) . ?
C13 H13A 0.9300 . ?
C14 C15 1.349(16) . ?
C14 H14A 0.9300 . ?
C15 C16 1.446(14) . ?
C15 H15A 0.9300 . ?
C16 C24 1.414(11) . ?
C16 C17 1.427(14) . ?
C17 C18 1.352(17) . ?
C17 H17A 0.9300 . ?
C18 C19 1.422(15) . ?
C18 H18A 0.9300 . ?
C19 C23 1.417(13) . ?
C19 C20 1.448(14) . ?
C20 C21 1.357(17) . ?
C20 H20A 0.9300 . ?
C21 C22 1.369(16) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.417(12) . ?
C25 C26 1.404(17) . ?
C25 H25A 0.9300 . ?
C26 C27 1.34(2) . ?
C26 H26A 0.9300 . ?
C27 C28 1.43(2) . ?
C27 H27A 0.9300 . ?
C28 C36 1.319(18) . ?
C28 C29 1.38(2) . ?
C29 C30 1.25(2) . ?
C29 H29A 0.9300 . ?
C30 C31 1.48(2) . ?
C30 H30A 0.9300 . ?
C31 C35 1.441(17) . ?
C31 C32 1.50(3) . ?
C32 C33 1.33(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.41(2) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.455(16) . ?
C37 C38 1.384(17) . ?
C37 H37A 0.9300 . ?
C38 C39 1.401(19) . ?
C38 H38A 0.9300 . ?
C39 C40 1.412(15) . ?
C39 H39A 0.9300 . ?
C40 C41 1.375(15) . ?
C40 C48 1.435(13) . ?
C41 C42 1.309(18) . ?
C41 H41A 0.9300 . ?
C42 C43 1.452(16) . ?
C42 H42A 0.9300 . ?
C43 C44 1.379(17) . ?
C43 C47 1.424(12) . ?
C44 C45 1.389(18) . ?
C44 H44A 0.9300 . ?
C45 C46 1.379(15) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C48 1.424(12) . ?
C49 C50 1.40(2) . ?
C49 H49A 0.9300 . ?
C50 C51 1.346(19) . ?
C50 H50A 0.9300 . ?
C51 C52 1.436(15) . ?
C51 H51A 0.9300 . ?
C52 C53 1.333(18) . ?
C52 C60 1.404(18) . ?
C53 C54 1.348(18) . ?
C53 H53A 0.9300 . ?
C54 C55 1.381(18) . ?
C54 H54A 0.9300 . ?
C55 C56 1.411(17) . ?
C55 C59 1.419(13) . ?
C56 C57 1.33(2) . ?
C56 H56A 0.9300 . ?
C57 C58 1.420(16) . ?
C57 H57A 0.9300 . ?
C58 H58A 0.9300 . ?
C59 C60 1.437(15) . ?
C61 C62 1.334(19) . ?
C61 H61A 0.9300 . ?
C62 C63 1.34(2) . ?
C62 H62A 0.9300 . ?
C63 C64 1.43(2) . ?
C63 H63A 0.9300 . ?
C64 C72 1.384(16) . ?
C64 C65 1.432(18) . ?
C65 C66 1.31(2) . ?
C65 H65A 0.9300 . ?
C66 C67 1.51(2) . ?
C66 H66A 0.9300 . ?
C67 C68 1.27(2) . ?
C67 C71 1.462(15) . ?
C68 C69 1.42(2) . ?
C68 H68A 0.9300 . ?
C69 C70 1.40(2) . ?
C69 H69A 0.9300 . ?
C70 H70A 0.9300 . ?
C71 C72 1.386(17) . ?
C73 C78 1.409(19) . ?
C73 C74 1.420(16) . ?
C73 C79 1.495(19) . ?
C74 C75 1.357(14) . ?
C74 H74A 0.9300 . ?
C75 O7 1.377(12) . ?
C75 C76 1.382(14) . ?
C76 C77 1.403(16) . ?
C76 H76A 0.9300 . ?
C77 C78 1.307(19) . ?
C77 O8 1.351(14) . ?
C78 H78A 0.9300 . ?
C79 O6 1.130(19) . ?
C79 O5 1.250(19) . ?
C80 O7 1.372(12) . ?
C80 C82 1.547(15) . ?
C80 C81 1.549(13) . ?
C80 H80A 0.9800 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 O1 1.250(13) . ?
C82 O2 1.279(14) . ?
C83 O8 1.366(18) . ?
C83 C84 1.514(18) . ?
C83 C85 1.582(15) . ?
C83 H83A 0.9800 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 O4 1.170(18) . ?
C85 O3 1.263(18) . ?
C86 C91 1.374(15) . ?
C86 C87 1.398(19) . ?
C86 C92 1.55(2) . ?
C87 C88 1.43(2) . ?
C87 H87A 0.9300 . ?
C88 C89 1.401(17) . ?
C88 O15 1.503(18) . ?
C89 C90 1.416(16) . ?
C89 H89A 0.9300 . ?
C90 O16 1.325(13) . ?
C90 C91 1.414(16) . ?
C91 H91A 0.9300 . ?
C92 O13 1.19(2) . ?
C92 O14 1.218(18) . ?
C93 O15 1.374(17) . ?
C93 C94 1.43(2) . ?
C93 C95 1.560(17) . ?
C93 H93A 0.9800 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 O10 1.235(18) . ?
C95 O9 1.322(19) . ?
C96 O16 1.401(13) . ?
C96 C98 1.533(16) . ?
C96 C97 1.56(2) . ?
C96 H96A 0.9800 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 O11 1.226(16) . ?
C98 O12 1.273(15) . ?
C99 C104 1.357(17) . ?
C99 C100 1.377(17) . ?
C99 C105 1.51(2) . ?
C100 C101 1.360(14) . ?
C100 H10B 0.9300 . ?
C101 O24 1.378(14) . ?
C101 C102 1.420(13) . ?
C102 C103 1.367(14) . ?
C102 H10C 0.9300 . ?
C103 O23 1.361(13) . ?
C103 C104 1.365(13) . ?
C104 H10D 0.9300 . ?
C105 O22 1.20(2) . ?
C105 O21 1.23(2) . ?
C106 O23 1.441(11) . ?
C106 C108 1.506(13) . ?
C106 C107 1.541(13) . ?
C106 H10E 0.9800 . ?
C107 H10F 0.9600 . ?
C107 H10G 0.9600 . ?
C107 H10H 0.9600 . ?
C108 O17 1.226(11) . ?
C108 O18 1.229(11) . ?
C109 O24 1.433(13) . ?
C109 C110 1.54(2) . ?
C109 C111 1.556(16) . ?
C109 H10I 0.9800 . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 O20 1.214(13) . ?
C111 O19 1.229(13) . ?
C112 C113 1.343(15) . ?
C112 C117 1.442(14) . ?
C112 C118 1.539(12) . ?
C113 C114 1.396(14) . ?
C113 H11D 0.9300 . ?
C114 O31 1.364(15) . ?
C114 C115 1.365(15) . ?
C115 C116 1.354(17) . ?
C115 H11E 0.9300 . ?
C116 C117 1.386(15) . ?
C116 O32 1.388(13) . ?
C117 H117 0.9300 . ?
C118 O30 1.249(13) . ?
C118 O29 1.261(13) . ?
C119 O31 1.437(17) . ?
C119 C121 1.51(2) . ?
C119 C120 1.52(3) . ?
C119 H11H 0.9800 . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C121 O26 1.206(14) . ?
C121 O25 1.233(17) . ?
C122 O32 1.395(17) . ?
C122 C123 1.40(3) . ?
C122 C124 1.514(17) . ?
C122 H12D 0.9800 . ?
C123 H12E 0.9600 . ?
C123 H12F 0.9600 . ?
C123 H12G 0.9600 . ?
C124 O27 1.170(15) . ?
C124 O28 1.250(13) . ?
C124 Cd6 2.710(11) 1_455 ?
O5 Cd1 2.214(12) 1_455 ?
O6 Cd1 2.615(13) 1_455 ?
O9 Cd5 2.210(8) 1_655 ?
O10 Cd4 2.300(9) 1_655 ?
O22 Cd3 2.224(9) 1_455 ?
O27 Cd6 2.343(10) 1_455 ?
O28 Cd6 2.362(10) 1_455 ?
O1W H1WA 0.8198 . ?
O1W H1WB 0.8271 . ?
O2W H2WA 0.8200 . ?
O2W H2WB 0.8235 . ?
O3W H3WA 0.8200 . ?
O3W H3WB 0.8245 . ?

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
O5 Cd1 O1W 126.7(5) 1_655 . ?
O5 Cd1 N2 84.6(4) 1_655 . ?
O1W Cd1 N2 145.5(4) . . ?
O5 Cd1 N1 98.2(4) 1_655 . ?
O1W Cd1 N1 88.5(4) . . ?
N2 Cd1 N1 71.1(3) . . ?
O5 Cd1 O1 144.1(4) 1_655 . ?
O1W Cd1 O1 70.8(4) . . ?
N2 Cd1 O1 92.4(3) . . ?
N1 Cd1 O1 114.7(3) . . ?
O5 Cd1 O2 89.5(4) 1_655 . ?
O1W Cd1 O2 101.3(4) . . ?
N2 Cd1 O2 92.0(3) . . ?
N1 Cd1 O2 160.6(3) . . ?
O1 Cd1 O2 54.8(3) . . ?
O5 Cd1 O6 50.0(5) 1_655 1_655 ?
O1W Cd1 O6 78.6(5) . 1_655 ?
N2 Cd1 O6 134.6(4) . 1_655 ?
N1 Cd1 O6 112.9(4) . 1_655 ?
O1 Cd1 O6 121.4(5) . 1_655 ?
O2 Cd1 O6 85.6(4) . 1_655 ?
O5 Cd1 C82 117.3(4) 1_655 . ?
O1W Cd1 C82 83.1(4) . . ?
N2 Cd1 C82 95.4(3) . . ?
N1 Cd1 C82 141.0(3) . . ?
O1 Cd1 C82 27.2(3) . . ?
O2 Cd1 C82 27.9(3) . . ?
O6 Cd1 C82 102.6(5) 1_655 . ?
O2W Cd2 N3 86.6(3) . . ?
O2W Cd2 N4 103.5(3) . . ?
N3 Cd2 N4 71.2(2) . . ?
O2W Cd2 O11 128.3(3) . . ?
N3 Cd2 O11 85.2(3) . . ?
N4 Cd2 O11 121.5(3) . . ?
O2W Cd2 O4 85.5(4) . . ?
N3 Cd2 O4 159.0(4) . . ?
N4 Cd2 O4 91.9(3) . . ?
O11 Cd2 O4 114.8(4) . . ?
O2W Cd2 O12 82.5(3) . . ?
N3 Cd2 O12 110.4(3) . . ?
N4 Cd2 O12 173.9(3) . . ?
O11 Cd2 O12 53.5(3) . . ?
O4 Cd2 O12 87.8(4) . . ?
O2W Cd2 O3 137.0(4) . . ?
N3 Cd2 O3 135.1(3) . . ?
N4 Cd2 O3 85.4(3) . . ?
O11 Cd2 O3 75.0(4) . . ?
O4 Cd2 O3 52.0(4) . . ?
O12 Cd2 O3 89.6(4) . . ?
O22 Cd3 O3W 106.8(5) 1_655 . ?
O22 Cd3 N5 110.8(3) 1_655 . ?
O3W Cd3 N5 87.6(4) . . ?
O22 Cd3 N6 94.4(4) 1_655 . ?
O3W Cd3 N6 154.0(4) . . ?
N5 Cd3 N6 70.6(3) . . ?
O22 Cd3 O18 149.3(3) 1_655 . ?
O3W Cd3 O18 89.7(4) . . ?
N5 Cd3 O18 95.2(2) . . ?
N6 Cd3 O18 78.8(3) . . ?
O22 Cd3 O17 96.5(3) 1_655 . ?
O3W Cd3 O17 100.4(4) . . ?
N5 Cd3 O17 148.1(2) . . ?
N6 Cd3 O17 91.8(3) . . ?
O18 Cd3 O17 54.4(2) . . ?
O22 Cd3 C108 122.7(3) 1_655 . ?
O3W Cd3 C108 97.4(4) . . ?
N5 Cd3 C108 121.5(3) . . ?
N6 Cd3 C108 83.0(3) . . ?
O18 Cd3 C108 27.3(2) . . ?
O17 Cd3 C108 27.2(2) . . ?
O13 Cd4 O10 93.4(4) . 1_455 ?
O13 Cd4 N7 86.6(3) . . ?
O10 Cd4 N7 89.6(3) 1_455 . ?
O13 Cd4 O19 95.1(3) . . ?
O10 Cd4 O19 90.8(4) 1_455 . ?
N7 Cd4 O19 178.2(3) . . ?
O13 Cd4 N8 131.2(3) . . ?
O10 Cd4 N8 126.4(3) 1_455 . ?
N7 Cd4 N8 69.0(3) . . ?
O19 Cd4 N8 109.4(3) . . ?
O13 Cd4 O14 52.7(4) . . ?
O10 Cd4 O14 143.1(3) 1_455 . ?
N7 Cd4 O14 101.0(4) . . ?
O19 Cd4 O14 79.7(4) . . ?
N8 Cd4 O14 90.2(3) . . ?
O13 Cd4 O20 145.9(3) . . ?
O10 Cd4 O20 80.7(3) 1_455 . ?
N7 Cd4 O20 126.6(3) . . ?
O19 Cd4 O20 51.7(3) . . ?
N8 Cd4 O20 75.4(3) . . ?
O14 Cd4 O20 117.9(4) . . ?
O13 Cd4 C92 26.0(4) . . ?
O10 Cd4 C92 118.1(4) 1_455 . ?
N7 Cd4 C92 94.7(4) . . ?
O19 Cd4 C92 86.7(4) . . ?
N8 Cd4 C92 112.3(3) . . ?
O14 Cd4 C92 26.7(5) . . ?
O20 Cd4 C92 136.0(4) . . ?
O9 Cd5 O20 87.0(3) 1_455 . ?
O9 Cd5 O26 95.3(4) 1_455 . ?
O20 Cd5 O26 148.7(3) . . ?
O9 Cd5 N10 164.9(4) 1_455 . ?
O20 Cd5 N10 92.9(3) . . ?
O26 Cd5 N10 92.6(3) . . ?
O9 Cd5 N9 94.4(4) 1_455 . ?
O20 Cd5 N9 101.9(3) . . ?
O26 Cd5 N9 109.1(3) . . ?
N10 Cd5 N9 70.8(3) . . ?
O9 Cd5 O25 103.7(4) 1_455 . ?
O20 Cd5 O25 95.2(3) . . ?
O26 Cd5 O25 53.9(3) . . ?
N10 Cd5 O25 91.3(4) . . ?
N9 Cd5 O25 155.7(3) . . ?
O9 Cd5 C121 100.1(4) 1_455 . ?
O20 Cd5 C121 122.3(4) . . ?
O26 Cd5 C121 26.6(3) . . ?
N10 Cd5 C121 92.7(3) . . ?
N9 Cd5 C121 133.9(4) . . ?
O25 Cd5 C121 27.3(4) . . ?
N12 Cd6 O29 116.6(3) . . ?
N12 Cd6 N11 73.9(4) . . ?
O29 Cd6 N11 93.8(3) . . ?
N12 Cd6 O27 100.1(4) . 1_655 ?
O29 Cd6 O27 132.0(3) . 1_655 ?
N11 Cd6 O27 127.1(3) . 1_655 ?
N12 Cd6 O30 97.7(3) . . ?
O29 Cd6 O30 55.8(3) . . ?
N11 Cd6 O30 141.6(3) . . ?
O27 Cd6 O30 91.1(3) 1_655 . ?
N12 Cd6 O28 130.2(4) . 1_655 ?
O29 Cd6 O28 111.3(4) . 1_655 ?
N11 Cd6 O28 90.5(4) . 1_655 ?
O27 Cd6 O28 52.9(3) 1_655 1_655 ?
O30 Cd6 O28 120.5(4) . 1_655 ?
N12 Cd6 C118 109.4(3) . . ?
O29 Cd6 C118 28.1(3) . . ?
N11 Cd6 C118 119.0(3) . . ?
O27 Cd6 C118 112.7(3) 1_655 . ?
O30 Cd6 C118 27.8(3) . . ?
O28 Cd6 C118 119.3(4) 1_655 . ?
N12 Cd6 C124 116.7(3) . 1_655 ?
O29 Cd6 C124 125.5(3) . 1_655 ?
N11 Cd6 C124 110.7(3) . 1_655 ?
O27 Cd6 C124 25.5(3) 1_655 1_655 ?
O30 Cd6 C124 106.5(3) . 1_655 ?
O28 Cd6 C124 27.4(3) 1_655 1_655 ?
C118 Cd6 C124 119.1(3) . 1_655 ?
C1 N1 C12 118.4(10) . . ?
C1 N1 Cd1 126.3(8) . . ?
C12 N1 Cd1 115.1(6) . . ?
C10 N2 C11 118.6(9) . . ?
C10 N2 Cd1 125.3(7) . . ?
C11 N2 Cd1 115.8(6) . . ?
C13 N3 C24 117.6(8) . . ?
C13 N3 Cd2 127.0(6) . . ?
C24 N3 Cd2 115.3(5) . . ?
C23 N4 C22 117.2(8) . . ?
C23 N4 Cd2 116.7(5) . . ?
C22 N4 Cd2 125.9(6) . . ?
C25 N5 C36 116.5(10) . . ?
C25 N5 Cd3 123.8(8) . . ?
C36 N5 Cd3 119.5(7) . . ?
C35 N6 C34 119.7(10) . . ?
C35 N6 Cd3 115.7(7) . . ?
C34 N6 Cd3 124.4(9) . . ?
C48 N7 C37 119.7(8) . . ?
C48 N7 Cd4 116.7(6) . . ?
C37 N7 Cd4 123.6(6) . . ?
C47 N8 C46 117.6(9) . . ?
C47 N8 Cd4 117.3(6) . . ?
C46 N8 Cd4 125.0(7) . . ?
C49 N9 C60 115.4(11) . . ?
C49 N9 Cd5 128.9(9) . . ?
C60 N9 Cd5 115.6(7) . . ?
C58 N10 C59 117.8(9) . . ?
C58 N10 Cd5 124.1(8) . . ?
C59 N10 Cd5 117.8(6) . . ?
C61 N11 C72 121.4(10) . . ?
C61 N11 Cd6 127.6(8) . . ?
C72 N11 Cd6 111.0(8) . . ?
C70 N12 C71 117.6(12) . . ?
C70 N12 Cd6 128.4(10) . . ?
C71 N12 Cd6 114.1(8) . . ?
N1 C1 C2 121.5(12) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
C3 C2 C1 118.8(11) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 123.2(13) . . ?
C2 C3 H3A 118.4 . . ?
C4 C3 H3A 118.4 . . ?
C5 C4 C12 124.2(11) . . ?
C5 C4 C3 124.7(12) . . ?
C12 C4 C3 111.1(12) . . ?
C4 C5 C6 121.9(10) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C5 C6 C7 119.2(10) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C8 C7 C11 118.2(10) . . ?
C8 C7 C6 123.7(9) . . ?
C11 C7 C6 118.1(9) . . ?
C9 C8 C7 120.1(9) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 120.5(10) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
N2 C10 C9 122.3(11) . . ?
N2 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
N2 C11 C7 120.2(9) . . ?
N2 C11 C12 119.2(8) . . ?
C7 C11 C12 120.6(9) . . ?
N1 C12 C4 126.0(10) . . ?
N1 C12 C11 118.2(8) . . ?
C4 C12 C11 115.8(9) . . ?
N3 C13 C14 124.6(10) . . ?
N3 C13 H13A 117.7 . . ?
C14 C13 H13A 117.7 . . ?
C15 C14 C13 120.4(9) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 117.3(9) . . ?
C14 C15 H15A 121.3 . . ?
C16 C15 H15A 121.3 . . ?
C24 C16 C17 119.4(8) . . ?
C24 C16 C15 118.9(9) . . ?
C17 C16 C15 121.6(9) . . ?
C18 C17 C16 119.9(9) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C19 122.3(9) . . ?
C17 C18 H18A 118.9 . . ?
C19 C18 H18A 118.9 . . ?
C23 C19 C18 118.7(9) . . ?
C23 C19 C20 117.0(9) . . ?
C18 C19 C20 124.3(10) . . ?
C21 C20 C19 118.9(10) . . ?
C21 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
C20 C21 C22 120.4(9) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C21 C22 N4 123.5(10) . . ?
C21 C22 H22A 118.2 . . ?
N4 C22 H22A 118.2 . . ?
N4 C23 C19 122.8(8) . . ?
N4 C23 C24 117.7(7) . . ?
C19 C23 C24 119.3(8) . . ?
N3 C24 C16 121.0(8) . . ?
N3 C24 C23 118.8(7) . . ?
C16 C24 C23 120.2(7) . . ?
N5 C25 C26 124.3(12) . . ?
N5 C25 H25A 117.9 . . ?
C26 C25 H25A 117.9 . . ?
C27 C26 C25 117.3(12) . . ?
C27 C26 H26A 121.4 . . ?
C25 C26 H26A 121.4 . . ?
C26 C27 C28 120.1(12) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C36 C28 C29 119.6(15) . . ?
C36 C28 C27 118.0(12) . . ?
C29 C28 C27 122.2(15) . . ?
C30 C29 C28 125.9(18) . . ?
C30 C29 H29A 117.1 . . ?
C28 C29 H29A 117.1 . . ?
C29 C30 C31 118.5(14) . . ?
C29 C30 H30A 120.7 . . ?
C31 C30 H30A 120.7 . . ?
C35 C31 C30 118.8(16) . . ?
C35 C31 C32 110.9(16) . . ?
C30 C31 C32 130.1(15) . . ?
C33 C32 C31 122.7(14) . . ?
C33 C32 H32A 118.7 . . ?
C31 C32 H32A 118.7 . . ?
C32 C33 C34 121.7(17) . . ?
C32 C33 H33A 119.1 . . ?
C34 C33 H33A 119.1 . . ?
N6 C34 C33 119.3(17) . . ?
N6 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
N6 C35 C31 125.4(12) . . ?
N6 C35 C36 119.6(9) . . ?
C31 C35 C36 115.0(13) . . ?
C28 C36 N5 123.6(11) . . ?
C28 C36 C35 122.1(11) . . ?
N5 C36 C35 114.2(10) . . ?
N7 C37 C38 123.8(10) . . ?
N7 C37 H37A 118.1 . . ?
C38 C37 H37A 118.1 . . ?
C37 C38 C39 116.9(11) . . ?
C37 C38 H38A 121.6 . . ?
C39 C38 H38A 121.6 . . ?
C38 C39 C40 121.1(10) . . ?
C38 C39 H39A 119.4 . . ?
C40 C39 H39A 119.4 . . ?
C41 C40 C39 125.7(10) . . ?
C41 C40 C48 117.1(9) . . ?
C39 C40 C48 116.7(9) . . ?
C42 C41 C40 125.8(11) . . ?
C42 C41 H41A 117.1 . . ?
C40 C41 H41A 117.1 . . ?
C41 C42 C43 119.4(10) . . ?
C41 C42 H42A 120.3 . . ?
C43 C42 H42A 120.3 . . ?
C44 C43 C47 118.7(10) . . ?
C44 C43 C42 123.3(9) . . ?
C47 C43 C42 117.9(9) . . ?
C43 C44 C45 118.9(9) . . ?
C43 C44 H44A 120.5 . . ?
C45 C44 H44A 120.5 . . ?
C46 C45 C44 118.0(9) . . ?
C46 C45 H45A 121.0 . . ?
C44 C45 H45A 121.0 . . ?
N8 C46 C45 124.2(11) . . ?
N8 C46 H46A 117.9 . . ?
C45 C46 H46A 117.9 . . ?
N8 C47 C43 122.5(8) . . ?
N8 C47 C48 117.8(7) . . ?
C43 C47 C48 119.6(9) . . ?
N7 C48 C47 119.1(8) . . ?
N7 C48 C40 121.3(8) . . ?
C47 C48 C40 119.6(8) . . ?
N9 C49 C50 125.3(12) . . ?
N9 C49 H49A 117.4 . . ?
C50 C49 H49A 117.4 . . ?
C51 C50 C49 116.0(12) . . ?
C51 C50 H50A 122.0 . . ?
C49 C50 H50A 122.0 . . ?
C50 C51 C52 123.5(12) . . ?
C50 C51 H51A 118.2 . . ?
C52 C51 H51A 118.2 . . ?
C53 C52 C60 122.2(11) . . ?
C53 C52 C51 124.3(12) . . ?
C60 C52 C51 113.2(11) . . ?
C52 C53 C54 122.1(13) . . ?
C52 C53 H53A 118.9 . . ?
C54 C53 H53A 118.9 . . ?
C53 C54 C55 120.4(11) . . ?
C53 C54 H54A 119.8 . . ?
C55 C54 H54A 119.8 . . ?
C54 C55 C56 123.7(10) . . ?
C54 C55 C59 119.4(10) . . ?
C56 C55 C59 116.9(11) . . ?
C57 C56 C55 120.1(10) . . ?
C57 C56 H56A 119.9 . . ?
C55 C56 H56A 119.9 . . ?
C56 C57 C58 120.3(11) . . ?
C56 C57 H57A 119.9 . . ?
C58 C57 H57A 119.9 . . ?
N10 C58 C57 121.7(12) . . ?
N10 C58 H58A 119.2 . . ?
C57 C58 H58A 119.2 . . ?
N10 C59 C55 123.2(10) . . ?
N10 C59 C60 117.6(9) . . ?
C55 C59 C60 119.2(11) . . ?
N9 C60 C52 125.7(10) . . ?
N9 C60 C59 117.6(11) . . ?
C52 C60 C59 116.6(10) . . ?
N11 C61 C62 123.9(14) . . ?
N11 C61 H61A 118.1 . . ?
C62 C61 H61A 118.1 . . ?
C61 C62 C63 118.3(17) . . ?
C61 C62 H62A 120.8 . . ?
C63 C62 H62A 120.8 . . ?
C62 C63 C64 119.5(13) . . ?
C62 C63 H63A 120.3 . . ?
C64 C63 H63A 120.3 . . ?
C72 C64 C63 119.5(11) . . ?
C72 C64 C65 121.5(13) . . ?
C63 C64 C65 118.4(12) . . ?
C66 C65 C64 117.7(12) . . ?
C66 C65 H65A 121.1 . . ?
C64 C65 H65A 121.1 . . ?
C65 C66 C67 124.9(12) . . ?
C65 C66 H66A 117.6 . . ?
C67 C66 H66A 117.6 . . ?
C68 C67 C71 120.4(13) . . ?
C68 C67 C66 125.8(13) . . ?
C71 C67 C66 113.8(12) . . ?
C67 C68 C69 120.3(12) . . ?
C67 C68 H68A 119.9 . . ?
C69 C68 H68A 119.9 . . ?
C70 C69 C68 118.7(14) . . ?
C70 C69 H69A 120.7 . . ?
C68 C69 H69A 120.7 . . ?
N12 C70 C69 122.2(17) . . ?
N12 C70 H70A 118.9 . . ?
C69 C70 H70A 118.9 . . ?
N12 C71 C72 119.4(10) . . ?
N12 C71 C67 120.4(11) . . ?
C72 C71 C67 120.0(10) . . ?
N11 C72 C64 116.9(11) . . ?
N11 C72 C71 121.3(10) . . ?
C64 C72 C71 121.4(10) . . ?
C78 C73 C74 117.4(11) . . ?
C78 C73 C79 122.4(12) . . ?
C74 C73 C79 120.2(12) . . ?
C75 C74 C73 119.6(11) . . ?
C75 C74 H74A 120.2 . . ?
C73 C74 H74A 120.2 . . ?
C74 C75 O7 115.7(9) . . ?
C74 C75 C76 121.7(10) . . ?
O7 C75 C76 122.6(10) . . ?
C75 C76 C77 117.7(12) . . ?
C75 C76 H76A 121.1 . . ?
C77 C76 H76A 121.1 . . ?
C78 C77 O8 115.7(12) . . ?
C78 C77 C76 122.0(12) . . ?
O8 C77 C76 122.3(13) . . ?
C77 C78 C73 121.4(11) . . ?
C77 C78 H78A 119.3 . . ?
C73 C78 H78A 119.3 . . ?
O6 C79 O5 121.3(15) . . ?
O6 C79 C73 123.8(15) . . ?
O5 C79 C73 114.9(16) . . ?
O7 C80 C82 108.9(8) . . ?
O7 C80 C81 107.3(8) . . ?
C82 C80 C81 106.4(8) . . ?
O7 C80 H80A 111.3 . . ?
C82 C80 H80A 111.3 . . ?
C81 C80 H80A 111.3 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O1 C82 O2 123.3(10) . . ?
O1 C82 C80 120.7(11) . . ?
O2 C82 C80 115.9(9) . . ?
O1 C82 Cd1 61.7(6) . . ?
O2 C82 Cd1 62.6(6) . . ?
C80 C82 Cd1 166.6(7) . . ?
O8 C83 C84 106.8(12) . . ?
O8 C83 C85 108.7(11) . . ?
C84 C83 C85 109.3(11) . . ?
O8 C83 H83A 110.7 . . ?
C84 C83 H83A 110.7 . . ?
C85 C83 H83A 110.7 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O4 C85 O3 122.7(11) . . ?
O4 C85 C83 122.3(14) . . ?
O3 C85 C83 114.6(12) . . ?
C91 C86 C87 118.6(11) . . ?
C91 C86 C92 117.4(12) . . ?
C87 C86 C92 124.0(12) . . ?
C86 C87 C88 120.3(11) . . ?
C86 C87 H87A 119.8 . . ?
C88 C87 H87A 119.8 . . ?
C89 C88 C87 120.5(12) . . ?
C89 C88 O15 109.8(12) . . ?
C87 C88 O15 129.6(11) . . ?
C88 C89 C90 118.0(11) . . ?
C88 C89 H89A 121.0 . . ?
C90 C89 H89A 121.0 . . ?
O16 C90 C91 126.6(10) . . ?
O16 C90 C89 113.3(10) . . ?
C91 C90 C89 119.8(10) . . ?
C86 C91 C90 121.9(10) . . ?
C86 C91 H91A 119.1 . . ?
C90 C91 H91A 119.1 . . ?
O13 C92 O14 125.5(16) . . ?
O13 C92 C86 120.3(11) . . ?
O14 C92 C86 114.2(18) . . ?
O13 C92 Cd4 57.2(8) . . ?
O14 C92 Cd4 68.4(10) . . ?
C86 C92 Cd4 177.0(9) . . ?
O15 C93 C94 102.5(13) . . ?
O15 C93 C95 110.7(12) . . ?
C94 C93 C95 109.5(13) . . ?
O15 C93 H93A 111.3 . . ?
C94 C93 H93A 111.3 . . ?
C95 C93 H93A 111.3 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O10 C95 O9 132.7(11) . . ?
O10 C95 C93 117.2(12) . . ?
O9 C95 C93 109.7(13) . . ?
O16 C96 C98 111.2(9) . . ?
O16 C96 C97 103.0(10) . . ?
C98 C96 C97 107.1(11) . . ?
O16 C96 H96A 111.7 . . ?
C98 C96 H96A 111.7 . . ?
C97 C96 H96A 111.7 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O11 C98 O12 122.4(12) . . ?
O11 C98 C96 121.8(11) . . ?
O12 C98 C96 115.7(12) . . ?
C104 C99 C100 121.2(9) . . ?
C104 C99 C105 120.7(14) . . ?
C100 C99 C105 118.1(13) . . ?
C101 C100 C99 118.5(10) . . ?
C101 C100 H10B 120.7 . . ?
C99 C100 H10B 120.7 . . ?
C100 C101 O24 125.1(10) . . ?
C100 C101 C102 120.5(11) . . ?
O24 C101 C102 114.4(9) . . ?
C103 C102 C101 119.1(9) . . ?
C103 C102 H10C 120.4 . . ?
C101 C102 H10C 120.4 . . ?
O23 C103 C104 117.7(9) . . ?
O23 C103 C102 122.7(8) . . ?
C104 C103 C102 119.5(10) . . ?
C99 C104 C103 121.0(11) . . ?
C99 C104 H10D 119.5 . . ?
C103 C104 H10D 119.5 . . ?
O22 C105 O21 119.1(18) . . ?
O22 C105 C99 119.8(16) . . ?
O21 C105 C99 121(2) . . ?
O23 C106 C108 113.2(8) . . ?
O23 C106 C107 107.0(8) . . ?
C108 C106 C107 107.3(8) . . ?
O23 C106 H10E 109.8 . . ?
C108 C106 H10E 109.8 . . ?
C107 C106 H10E 109.8 . . ?
C106 C107 H10F 109.5 . . ?
C106 C107 H10G 109.5 . . ?
H10F C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10F C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
O17 C108 O18 126.2(9) . . ?
O17 C108 C106 113.9(8) . . ?
O18 C108 C106 119.9(8) . . ?
O17 C108 Cd3 64.0(5) . . ?
O18 C108 Cd3 62.6(5) . . ?
C106 C108 Cd3 174.5(6) . . ?
O24 C109 C110 105.3(11) . . ?
O24 C109 C111 110.5(9) . . ?
C110 C109 C111 106.8(12) . . ?
O24 C109 H10I 111.3 . . ?
C110 C109 H10I 111.3 . . ?
C111 C109 H10I 111.3 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O20 C111 O19 123.0(10) . . ?
O20 C111 C109 114.5(9) . . ?
O19 C111 C109 121.5(10) . . ?
C113 C112 C117 122.4(9) . . ?
C113 C112 C118 119.4(9) . . ?
C117 C112 C118 118.2(9) . . ?
C112 C113 C114 118.9(10) . . ?
C112 C113 H11D 120.5 . . ?
C114 C113 H11D 120.5 . . ?
O31 C114 C115 116.5(9) . . ?
O31 C114 C113 122.8(10) . . ?
C115 C114 C113 120.7(11) . . ?
C116 C115 C114 119.6(9) . . ?
C116 C115 H11E 120.2 . . ?
C114 C115 H11E 120.2 . . ?
C115 C116 C117 123.3(10) . . ?
C115 C116 O32 114.2(9) . . ?
C117 C116 O32 122.5(11) . . ?
C116 C117 C112 114.9(11) . . ?
C116 C117 H117 122.5 . . ?
C112 C117 H117 122.5 . . ?
O30 C118 O29 122.0(8) . . ?
O30 C118 C112 118.8(9) . . ?
O29 C118 C112 119.2(9) . . ?
O30 C118 Cd6 61.5(5) . . ?
O29 C118 Cd6 60.5(5) . . ?
C112 C118 Cd6 177.8(6) . . ?
O31 C119 C121 112.8(12) . . ?
O31 C119 C120 101.2(15) . . ?
C121 C119 C120 121.6(19) . . ?
O31 C119 H11H 106.8 . . ?
C121 C119 H11H 106.8 . . ?
C120 C119 H11H 106.8 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
O26 C121 O25 124.7(15) . . ?
O26 C121 C119 119.2(13) . . ?
O25 C121 C119 116.0(12) . . ?
O26 C121 Cd5 58.1(8) . . ?
O25 C121 Cd5 66.6(9) . . ?
C119 C121 Cd5 175.1(8) . . ?
O32 C122 C123 106.6(19) . . ?
O32 C122 C124 108.0(11) . . ?
C123 C122 C124 111.3(17) . . ?
O32 C122 H12D 110.3 . . ?
C123 C122 H12D 110.3 . . ?
C124 C122 H12D 110.3 . . ?
C122 C123 H12E 109.5 . . ?
C122 C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C122 C123 H12G 109.5 . . ?
H12E C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
O27 C124 O28 120.1(11) . . ?
O27 C124 C122 121.1(11) . . ?
O28 C124 C122 118.8(11) . . ?
O27 C124 Cd6 59.5(7) . 1_455 ?
O28 C124 Cd6 60.6(6) . 1_455 ?
C122 C124 Cd6 177.9(8) . 1_455 ?
C82 O1 Cd1 91.1(8) . . ?
C82 O2 Cd1 89.5(6) . . ?
C85 O3 Cd2 88.0(8) . . ?
C85 O4 Cd2 96.8(10) . . ?
C79 O5 Cd1 102.6(11) . 1_455 ?
C79 O6 Cd1 85.7(10) . 1_455 ?
C80 O7 C75 117.7(7) . . ?
C77 O8 C83 120.5(10) . . ?
C95 O9 Cd5 123.9(9) . 1_655 ?
C95 O10 Cd4 140.5(8) . 1_655 ?
C98 O11 Cd2 95.6(8) . . ?
C98 O12 Cd2 88.3(9) . . ?
C92 O13 Cd4 96.8(8) . . ?
C92 O14 Cd4 84.9(12) . . ?
C93 O15 C88 114.1(11) . . ?
C90 O16 C96 118.5(9) . . ?
C108 O17 Cd3 88.8(6) . . ?
C108 O18 Cd3 90.1(5) . . ?
C111 O19 Cd4 97.0(7) . . ?
C111 O20 Cd5 136.3(8) . . ?
C111 O20 Cd4 88.3(7) . . ?
Cd5 O20 Cd4 115.4(3) . . ?
C105 O22 Cd3 111.0(11) . 1_455 ?
C103 O23 C106 118.5(7) . . ?
C101 O24 C109 117.7(11) . . ?
C121 O25 Cd5 86.1(8) . . ?
C121 O26 Cd5 95.3(9) . . ?
C124 O27 Cd6 95.0(7) . 1_455 ?
C124 O28 Cd6 91.9(8) . 1_455 ?
C118 O29 Cd6 91.4(6) . . ?
C118 O30 Cd6 90.8(6) . . ?
C114 O31 C119 123.2(10) . . ?
C116 O32 C122 124.0(10) . . ?
Cd1 O1W H1WA 109.2 . . ?
Cd1 O1W H1WB 105.3 . . ?
H1WA O1W H1WB 108.2 . . ?
Cd2 O2W H2WA 109.4 . . ?
Cd2 O2W H2WB 112.5 . . ?
H2WA O2W H2WB 109.4 . . ?
Cd3 O3W H3WA 109.6 . . ?
Cd3 O3W H3WB 138.3 . . ?
H3WA O3W H3WB 109.1 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.559
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.110
####################################################################### 
# 
# 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_z79
_database_code_depnum_ccdc_archive 'CCDC 1965712'
loop_
_audit_author_name
_audit_author_address
'Liqing Zhang'
;Heilongjiang University
China
;
_audit_update_record             
;
2019-11-14 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_audit_creation_date             2019-07-13
_chemical_formula_sum            'C50 H40 Cd2 N4 O16'
_chemical_formula_weight         1177.660
_refine_ls_R_factor_all          0.037
_cell_length_a                   10.0363(3)
_cell_length_b                   22.7634(8)
_cell_length_c                   11.2352(3)
_cell_angle_alpha                90.000
_cell_angle_beta                 101.676(1)
_cell_angle_gamma                90.000
_cell_volume                     2513.7(1)
_cell_formula_units_Z            2
_symmetry_int_tables_number      4
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  P_2yb

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

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Cd ? 1.200
N ? 1.200
C ? 1.200
H ? 1.200
O ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Cd1 Cd 0.8426(0) 0.9646(0) 0.3987(0) 1.000 2 a ? d Uani 0.03430(6)
Cd2 Cd 0.9831(0) 1.0352(0) 0.1162(0) 1.000 2 a ? d Uani 0.03774(7)
N1 N 0.9464(3) 0.8846(2) 0.3257(3) 1.000 2 a ? d Uani 0.0393(7)
N2 N 1.0532(3) 0.9495(1) 0.5290(3) 1.000 2 a ? d Uani 0.0395(7)
N3 N 1.0554(3) 0.9478(2) 0.0418(4) 1.000 2 a ? d Uani 0.0471(8)
N4 N 1.1747(4) 1.0011(2) 0.2536(3) 1.000 2 a ? d Uani 0.0503(9)
C1 C 0.8949(5) 0.8543(2) 0.2279(4) 1.000 2 a ? d Uani 0.0519(9)
H1A H 0.8161 0.8679 0.1771 1.000 2 a ? calc Uiso 0.06200
C2 C 0.9548(6) 0.8017(2) 0.1968(6) 1.000 2 a ? d Uani 0.0650(11)
H2A H 0.9149 0.7808 0.1276 1.000 2 a ? calc Uiso 0.07800
C3 C 1.0673(6) 0.7828(2) 0.2668(6) 1.000 2 a ? d Uani 0.0668(11)
H3A H 1.1089 0.7489 0.2461 1.000 2 a ? calc Uiso 0.08000
C4 C 1.1271(5) 0.8145(2) 0.3759(5) 1.000 2 a ? d Uani 0.0583(10)
C5 C 1.2499(6) 0.7967(3) 0.4577(6) 1.000 2 a ? d Uani 0.0721(12)
H5A H 1.2923 0.7620 0.4426 1.000 2 a ? calc Uiso 0.08600
C6 C 1.3028(6) 0.8278(3) 0.5517(6) 1.000 2 a ? d Uani 0.0742(13)
H6A H 1.3850 0.8160 0.5997 1.000 2 a ? calc Uiso 0.08900
C7 C 1.2386(5) 0.8803(2) 0.5843(5) 1.000 2 a ? d Uani 0.0578(10)
C8 C 1.2901(6) 0.9159(3) 0.6873(5) 1.000 2 a ? d Uani 0.0675(12)
H8A H 1.3695 0.9052 0.7411 1.000 2 a ? calc Uiso 0.08100
C9 C 1.2235(5) 0.9653(3) 0.7065(5) 1.000 2 a ? d Uani 0.0670(11)
H9A H 1.2563 0.9885 0.7742 1.000 2 a ? calc Uiso 0.08000
C10 C 1.1059(5) 0.9814(2) 0.6252(4) 1.000 2 a ? d Uani 0.0572(10)
H10A H 1.0624 1.0161 0.6391 1.000 2 a ? calc Uiso 0.06900
C11 C 1.1172(4) 0.8992(2) 0.5062(4) 1.000 2 a ? d Uani 0.0449(8)
C12 C 1.0623(4) 0.8656(2) 0.4001(4) 1.000 2 a ? d Uani 0.0430(8)
C13 C 0.9986(5) 0.9228(3) -0.0631(5) 1.000 2 a ? d Uani 0.0632(11)
H13A H 0.9190 0.9388 -0.1083 1.000 2 a ? calc Uiso 0.07600
C14 C 1.0553(7) 0.8725(3) -0.1086(7) 1.000 2 a ? d Uani 0.0798(15)
H14A H 1.0154 0.8564 -0.1833 1.000 2 a ? calc Uiso 0.09600
C15 C 1.1681(7) 0.8489(3) -0.0408(7) 1.000 2 a ? d Uani 0.0750(13)
H15A H 1.2044 0.8151 -0.0679 1.000 2 a ? calc Uiso 0.09000
C16 C 1.2313(6) 0.8736(2) 0.0681(6) 1.000 2 a ? d Uani 0.0675(11)
C17 C 1.3536(6) 0.8506(3) 0.1447(7) 1.000 2 a ? d Uani 0.0789(13)
H17A H 1.3936 0.8168 0.1212 1.000 2 a ? calc Uiso 0.09500
C18 C 1.4084(6) 0.8766(3) 0.2461(7) 1.000 2 a ? d Uani 0.0796(13)
H18A H 1.4873 0.8607 0.2927 1.000 2 a ? calc Uiso 0.09500
C19 C 1.3534(5) 0.9283(3) 0.2889(5) 1.000 2 a ? d Uani 0.0663(11)
C20 C 1.4123(6) 0.9579(3) 0.3948(6) 1.000 2 a ? d Uani 0.0789(13)
H20A H 1.4915 0.9435 0.4437 1.000 2 a ? calc Uiso 0.09500
C21 C 1.3557(6) 1.0065(3) 0.4261(6) 1.000 2 a ? d Uani 0.0768(13)
H21A H 1.3970 1.0269 0.4956 1.000 2 a ? calc Uiso 0.09200
C22 C 1.2333(5) 1.0276(3) 0.3548(5) 1.000 2 a ? d Uani 0.0661(11)
H22A H 1.1930 1.0610 0.3797 1.000 2 a ? calc Uiso 0.07900
C23 C 1.2328(4) 0.9521(2) 0.2199(5) 1.000 2 a ? d Uani 0.0551(10)
C24 C 1.1716(4) 0.9234(2) 0.1074(5) 1.000 2 a ? d Uani 0.0528(9)
C25 C 0.7333(4) 0.9291(2) 0.5922(3) 1.000 2 a ? d Uani 0.0382(7)
C26 C 0.6893(4) 0.9159(2) 0.7090(3) 1.000 2 a ? d Uani 0.0363(7)
C27 C 0.6470(4) 0.9623(2) 0.7728(3) 1.000 2 a ? d Uani 0.0377(7)
H27A H 0.6427 1.0003 0.7421 1.000 2 a ? calc Uiso 0.04500
C28 C 0.6109(4) 0.9504(2) 0.8849(3) 1.000 2 a ? d Uani 0.0384(7)
C29 C 0.6174(4) 0.8939(2) 0.9302(3) 1.000 2 a ? d Uani 0.0409(7)
H29A H 0.5929 0.8864 1.0043 1.000 2 a ? calc Uiso 0.04900
C30 C 0.6602(4) 0.8485(2) 0.8654(4) 1.000 2 a ? d Uani 0.0424(8)
C31 C 0.6954(4) 0.8589(2) 0.7536(4) 1.000 2 a ? d Uani 0.0416(8)
H31A H 0.7225 0.8281 0.7095 1.000 2 a ? calc Uiso 0.05000
C32 C 0.5415(4) 0.9920(2) 1.0586(3) 1.000 2 a ? d Uani 0.0404(8)
H32A H 0.4823 0.9582 1.0629 1.000 2 a ? calc Uiso 0.04800
C33 C 0.6739(4) 0.9846(2) 1.1511(3) 1.000 2 a ? d Uani 0.0387(7)
C34 C 0.4706(5) 1.0473(2) 1.0843(4) 1.000 2 a ? d Uani 0.0612(13)
H34A H 0.3875 1.0517 1.0253 1.000 2 a ? calc Uiso 0.09200
H34B H 0.5286 1.0805 1.0799 1.000 2 a ? calc Uiso 0.09200
H34C H 0.4505 1.0451 1.1642 1.000 2 a ? calc Uiso 0.09200
C35 C 0.6749(6) 0.7431(2) 0.8501(6) 1.000 2 a ? d Uani 0.0692(13)
H35A H 0.6175 0.7478 0.7691 1.000 2 a ? calc Uiso 0.08300
C36 C 0.8184(7) 0.7292(3) 0.8385(6) 1.000 2 a ? d Uani 0.0758(15)
C37 C 0.6208(10) 0.6934(3) 0.9160(9) 1.000 2 a ? d Uani 0.119(3)
H37A H 0.5313 0.7031 0.9279 1.000 2 a ? calc Uiso 0.17800
H37B H 0.6801 0.6873 0.9935 1.000 2 a ? calc Uiso 0.17800
H37C H 0.6165 0.6581 0.8685 1.000 2 a ? calc Uiso 0.17800
C38 C 1.0198(5) 1.0890(2) 0.9123(4) 1.000 2 a ? d Uani 0.0434(8)
C39 C 1.0359(4) 1.1135(2) 0.7908(3) 1.000 2 a ? d Uani 0.0411(8)
C40 C 0.9271(5) 1.1198(2) 0.6969(4) 1.000 2 a ? d Uani 0.0439(8)
H40A H 0.8404 1.1100 0.7080 1.000 2 a ? calc Uiso 0.05300
C41 C 0.9446(5) 1.1406(2) 0.5843(4) 1.000 2 a ? d Uani 0.0458(8)
C42 C 1.0752(5) 1.1552(2) 0.5681(4) 1.000 2 a ? d Uani 0.0516(9)
H42A H 1.0883 1.1696 0.4939 1.000 2 a ? calc Uiso 0.06200
C43 C 1.1845(6) 1.1480(3) 0.6640(5) 1.000 2 a ? d Uani 0.0608(11)
C44 C 1.1674(5) 1.1267(2) 0.7758(4) 1.000 2 a ? d Uani 0.0512(9)
H44A H 1.2418 1.1213 0.8392 1.000 2 a ? calc Uiso 0.06100
C45 C 0.8425(5) 1.1569(2) 0.3758(4) 1.000 2 a ? d Uani 0.0532(10)
H45A H 0.8977 1.1921 0.3716 1.000 2 a ? calc Uiso 0.06400
C46 C 0.9028(5) 1.1043(2) 0.3222(4) 1.000 2 a ? d Uani 0.0522(9)
C47 C 0.6963(8) 1.1665(4) 0.3053(6) 1.000 2 a ? d Uani 0.098(2)
H47A H 0.6507 1.1937 0.3487 1.000 2 a ? calc Uiso 0.14700
H47B H 0.6486 1.1297 0.2970 1.000 2 a ? calc Uiso 0.14700
H47C H 0.6983 1.1820 0.2262 1.000 2 a ? calc Uiso 0.14700
C48 C 1.3559(7) 1.1828(3) 0.5605(6) 1.000 2 a ? d Uani 0.0756(13)
H48A H 1.3039 1.1659 0.4851 1.000 2 a ? calc Uiso 0.09100
C49 C 1.3314(10) 1.2497(4) 0.5609(11) 1.000 2 a ? d Uani 0.1112(19)
C50 C 1.5100(9) 1.1665(5) 0.5739(11) 1.000 2 a ? d Uani 0.130(3)
H50A H 1.5180 1.1259 0.5534 1.000 2 a ? calc Uiso 0.19500
H50B H 1.5565 1.1731 0.6563 1.000 2 a ? calc Uiso 0.19500
H50C H 1.5499 1.1906 0.5203 1.000 2 a ? calc Uiso 0.19500
O1 O 0.7532(4) 0.8873(2) 0.5233(3) 1.000 2 a ? d Uani 0.0600(8)
O2 O 0.7474(3) 0.9810(1) 0.5633(3) 1.000 2 a ? d Uani 0.0479(7)
O3 O 0.5637(4) 0.9979(1) 0.9377(3) 1.000 2 a ? d Uani 0.0504(7)
O4 O 0.6583(3) 0.9714(2) 1.2553(3) 1.000 2 a ? d Uani 0.0602(9)
O5 O 0.7843(3) 0.9905(2) 1.1197(4) 1.000 2 a ? d Uani 0.0652(10)
O6 O 0.6666(4) 0.7947(1) 0.9200(3) 1.000 2 a ? d Uani 0.0619(9)
O7 O 0.9140(5) 0.7441(3) 0.9202(5) 1.000 2 a ? d Uani 0.0939(14)
H7 H 0.9093 0.7265 0.9829 1.000 2 a ? calc Uiso 0.14100
O8 O 0.8270(9) 0.6942(4) 0.7575(6) 1.000 2 a ? d Uani 0.181(5)
O9 O 1.1201(4) 1.0830(2) 0.9954(3) 1.000 2 a ? d Uani 0.0654(10)
O10 O 0.9027(4) 1.0741(2) 0.9244(3) 1.000 2 a ? d Uani 0.0604(9)
O11 O 0.8282(4) 1.1465(2) 0.4979(3) 1.000 2 a ? d Uani 0.0651(10)
O12 O 0.9143(4) 1.0566(1) 0.3741(3) 1.000 2 a ? d Uani 0.0611(9)
O13 O 0.9339(7) 1.1128(2) 0.2215(4) 1.000 2 a ? d Uani 0.1007(19)
O14 O 1.3194(5) 1.1564(3) 0.6565(5) 1.000 2 a ? d Uani 0.116(2)
O15 O 1.3240(18) 1.2694(4) 0.6696(13) 1.000 2 a ? d Uani 0.228(6)
H15 H 1.3539 1.3030 0.6778 1.000 2 a ? calc Uiso 0.34200
O16 O 1.349(2) 1.2715(5) 0.4826(8) 1.000 2 a ? d Uani 0.324(11)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O4 . 1_554 2.199(3) no
Cd1 O12 . . 2.250(3) no
Cd1 O2 . . 2.278(3) no
Cd1 N1 . . 2.328(3) no
Cd1 N2 . . 2.341(3) no
Cd1 O1 . . 2.524(4) no
Cd1 C25 . . 2.748(4) no
Cd2 O13 . . 2.236(4) no
Cd2 O5 . 1_554 2.247(3) no
Cd2 O10 . 1_554 2.318(3) no
Cd2 N3 . . 2.331(4) no
Cd2 N4 . . 2.341(4) no
Cd2 O9 . 1_554 2.382(3) no
Cd2 C38 . 1_554 2.688(4) no
N1 C1 . . 1.311(6) no
N1 C12 . . 1.359(5) no
N2 C10 . . 1.320(6) no
N2 C11 . . 1.363(5) no
N3 C13 . . 1.329(7) no
N3 C24 . . 1.365(6) no
N4 C22 . . 1.317(7) no
N4 C23 . . 1.348(7) no
C1 C2 . . 1.415(7) no
C1 H1A . . 0.9300 no
C2 C3 . . 1.312(9) no
C2 H2A . . 0.9300 no
C3 C4 . . 1.443(8) no
C3 H3A . . 0.9300 no
C4 C12 . . 1.387(6) no
C4 C5 . . 1.438(8) no
C5 C6 . . 1.293(9) no
C5 H5A . . 0.9300 no
C6 C7 . . 1.439(8) no
C6 H6A . . 0.9300 no
C7 C11 . . 1.417(6) no
C7 C8 . . 1.422(8) no
C8 C9 . . 1.347(9) no
C8 H8A . . 0.9300 no
C9 C10 . . 1.387(7) no
C9 H9A . . 0.9300 no
C10 H10A . . 0.9300 no
C11 C12 . . 1.430(6) no
C13 C14 . . 1.418(9) no
C13 H13A . . 0.9300 no
C14 C15 . . 1.342(10) no
C14 H14A . . 0.9300 no
C15 C16 . . 1.378(10) no
C15 H15A . . 0.9300 no
C16 C24 . . 1.396(8) no
C16 C17 . . 1.446(8) no
C17 C18 . . 1.303(10) no
C17 H17A . . 0.9300 no
C18 C19 . . 1.423(9) no
C18 H18A . . 0.9300 no
C19 C20 . . 1.391(10) no
C19 C23 . . 1.407(7) no
C20 C21 . . 1.325(10) no
C20 H20A . . 0.9300 no
C21 C22 . . 1.408(8) no
C21 H21A . . 0.9300 no
C22 H22A . . 0.9300 no
C23 C24 . . 1.445(8) no
C25 O2 . . 1.242(5) no
C25 O1 . . 1.269(5) no
C25 C26 . . 1.497(5) no
C26 C31 . . 1.388(5) no
C26 C27 . . 1.391(6) no
C27 C28 . . 1.405(5) no
C27 H27A . . 0.9300 no
C28 O3 . . 1.363(5) no
C28 C29 . . 1.380(5) no
C29 C30 . . 1.383(6) no
C29 H29A . . 0.9300 no
C30 O6 . . 1.366(5) no
C30 C31 . . 1.392(6) no
C31 H31A . . 0.9300 no
C32 O3 . . 1.426(4) no
C32 C34 . . 1.503(6) no
C32 C33 . . 1.522(5) no
C32 H32A . . 0.9800 no
C33 O5 . . 1.236(5) no
C33 O4 . . 1.248(5) no
C34 H34A . . 0.9600 no
C34 H34B . . 0.9600 no
C34 H34C . . 0.9600 no
C35 O6 . . 1.423(7) no
C35 C36 . . 1.506(9) no
C35 C37 . . 1.513(9) no
C35 H35A . . 0.9800 no
C36 O8 . . 1.225(8) no
C36 O7 . . 1.234(8) no
C37 H37A . . 0.9600 no
C37 H37B . . 0.9600 no
C37 H37C . . 0.9600 no
C38 O9 . . 1.234(6) no
C38 O10 . . 1.257(5) no
C38 C39 . . 1.514(5) no
C38 Cd2 . 1_556 2.688(4) no
C39 C40 . . 1.364(6) no
C39 C44 . . 1.396(6) no
C40 C41 . . 1.395(5) no
C40 H40A . . 0.9300 no
C41 O11 . . 1.367(6) no
C41 C42 . . 1.399(7) no
C42 C43 . . 1.383(7) no
C42 H42A . . 0.9300 no
C43 O14 . . 1.387(7) no
C43 C44 . . 1.389(6) no
C44 H44A . . 0.9300 no
C45 O11 . . 1.427(5) no
C45 C46 . . 1.521(6) no
C45 C47 . . 1.535(8) no
C45 H45A . . 0.9800 no
C46 O12 . . 1.226(5) no
C46 O13 . . 1.249(6) no
C47 H47A . . 0.9600 no
C47 H47B . . 0.9600 no
C47 H47C . . 0.9600 no
C48 O14 . . 1.349(7) no
C48 C49 . . 1.543(12) no
C48 C50 . . 1.568(12) no
C48 H48A . . 0.9800 no
C49 O16 . . 1.055(14) no
C49 O15 . . 1.316(15) no
C50 H50A . . 0.9600 no
C50 H50B . . 0.9600 no
C50 H50C . . 0.9600 no
O4 Cd1 . 1_556 2.199(3) no
O5 Cd2 . 1_556 2.247(3) no
O7 H7 . . 0.8200 no
O9 Cd2 . 1_556 2.382(3) no
O10 Cd2 . 1_556 2.318(3) no
O15 H15 . . 0.8200 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Cd1 O12 1_554 . . 94.98(14) no
O4 Cd1 O2 1_554 . . 98.88(12) no
O12 Cd1 O2 . . . 98.28(13) no
O4 Cd1 N1 1_554 . . 99.62(14) no
O12 Cd1 N1 . . . 120.51(14) no
O2 Cd1 N1 . . . 134.90(11) no
O4 Cd1 N2 1_554 . . 171.15(13) no
O12 Cd1 N2 . . . 86.70(12) no
O2 Cd1 N2 . . . 89.45(12) no
N1 Cd1 N2 . . . 72.17(11) no
O4 Cd1 O1 1_554 . . 96.61(13) no
O12 Cd1 O1 . . . 151.15(12) no
O2 Cd1 O1 . . . 53.83(10) no
N1 Cd1 O1 . . . 83.37(12) no
N2 Cd1 O1 . . . 85.88(12) no
O4 Cd1 C25 1_554 . . 100.91(12) no
O12 Cd1 C25 . . . 124.04(14) no
O2 Cd1 C25 . . . 26.56(11) no
N1 Cd1 C25 . . . 109.14(12) no
N2 Cd1 C25 . . . 85.21(12) no
O1 Cd1 C25 . . . 27.44(11) no
O13 Cd2 O5 . . 1_554 93.3(2) no
O13 Cd2 O10 . . 1_554 96.78(16) no
O5 Cd2 O10 1_554 . 1_554 92.64(14) no
O13 Cd2 N3 . . . 169.27(16) no
O5 Cd2 N3 1_554 . . 87.80(13) no
O10 Cd2 N3 1_554 . . 93.83(14) no
O13 Cd2 N4 . . . 98.8(2) no
O5 Cd2 N4 1_554 . . 116.85(14) no
O10 Cd2 N4 1_554 . . 145.51(13) no
N3 Cd2 N4 . . . 71.30(14) no
O13 Cd2 O9 . . 1_554 98.94(17) no
O5 Cd2 O9 1_554 . 1_554 146.51(13) no
O10 Cd2 O9 1_554 . 1_554 55.13(12) no
N3 Cd2 O9 . . 1_554 85.85(15) no
N4 Cd2 O9 . . 1_554 92.03(13) no
O13 Cd2 C38 . . 1_554 100.02(14) no
O5 Cd2 C38 1_554 . 1_554 119.79(14) no
O10 Cd2 C38 1_554 . 1_554 27.85(13) no
N3 Cd2 C38 . . 1_554 88.65(13) no
N4 Cd2 C38 . . 1_554 118.48(13) no
O9 Cd2 C38 1_554 . 1_554 27.33(13) no
C1 N1 C12 . . . 119.3(4) no
C1 N1 Cd1 . . . 125.4(3) no
C12 N1 Cd1 . . . 114.9(3) no
C10 N2 C11 . . . 119.4(4) no
C10 N2 Cd1 . . . 126.4(3) no
C11 N2 Cd1 . . . 113.9(3) no
C13 N3 C24 . . . 118.1(4) no
C13 N3 Cd2 . . . 125.1(3) no
C24 N3 Cd2 . . . 116.6(3) no
C22 N4 C23 . . . 118.6(4) no
C22 N4 Cd2 . . . 125.5(4) no
C23 N4 Cd2 . . . 115.7(3) no
N1 C1 C2 . . . 122.6(5) no
N1 C1 H1A . . . 118.70 no
C2 C1 H1A . . . 118.70 no
C3 C2 C1 . . . 119.1(5) no
C3 C2 H2A . . . 120.50 no
C1 C2 H2A . . . 120.50 no
C2 C3 C4 . . . 120.4(5) no
C2 C3 H3A . . . 119.80 no
C4 C3 H3A . . . 119.80 no
C12 C4 C5 . . . 119.1(5) no
C12 C4 C3 . . . 117.0(5) no
C5 C4 C3 . . . 123.9(5) no
C6 C5 C4 . . . 121.6(5) no
C6 C5 H5A . . . 119.20 no
C4 C5 H5A . . . 119.20 no
C5 C6 C7 . . . 122.1(5) no
C5 C6 H6A . . . 118.90 no
C7 C6 H6A . . . 118.90 no
C11 C7 C8 . . . 117.1(5) no
C11 C7 C6 . . . 117.9(5) no
C8 C7 C6 . . . 125.0(5) no
C9 C8 C7 . . . 119.8(5) no
C9 C8 H8A . . . 120.10 no
C7 C8 H8A . . . 120.10 no
C8 C9 C10 . . . 119.9(5) no
C8 C9 H9A . . . 120.10 no
C10 C9 H9A . . . 120.10 no
N2 C10 C9 . . . 122.7(5) no
N2 C10 H10A . . . 118.70 no
C9 C10 H10A . . . 118.70 no
N2 C11 C7 . . . 121.2(4) no
N2 C11 C12 . . . 119.3(4) no
C7 C11 C12 . . . 119.5(4) no
N1 C12 C4 . . . 121.6(4) no
N1 C12 C11 . . . 118.7(4) no
C4 C12 C11 . . . 119.7(4) no
N3 C13 C14 . . . 122.3(6) no
N3 C13 H13A . . . 118.90 no
C14 C13 H13A . . . 118.90 no
C15 C14 C13 . . . 118.2(6) no
C15 C14 H14A . . . 120.90 no
C13 C14 H14A . . . 120.90 no
C14 C15 C16 . . . 121.7(6) no
C14 C15 H15A . . . 119.20 no
C16 C15 H15A . . . 119.20 no
C15 C16 C24 . . . 117.5(5) no
C15 C16 C17 . . . 124.3(6) no
C24 C16 C17 . . . 118.2(6) no
C18 C17 C16 . . . 120.9(6) no
C18 C17 H17A . . . 119.60 no
C16 C17 H17A . . . 119.60 no
C17 C18 C19 . . . 123.1(6) no
C17 C18 H18A . . . 118.40 no
C19 C18 H18A . . . 118.40 no
C20 C19 C23 . . . 116.9(6) no
C20 C19 C18 . . . 124.2(6) no
C23 C19 C18 . . . 118.8(6) no
C21 C20 C19 . . . 120.1(5) no
C21 C20 H20A . . . 119.90 no
C19 C20 H20A . . . 119.90 no
C20 C21 C22 . . . 120.4(6) no
C20 C21 H21A . . . 119.80 no
C22 C21 H21A . . . 119.80 no
N4 C22 C21 . . . 121.4(6) no
N4 C22 H22A . . . 119.30 no
C21 C22 H22A . . . 119.30 no
N4 C23 C19 . . . 122.5(5) no
N4 C23 C24 . . . 119.2(4) no
C19 C23 C24 . . . 118.3(5) no
N3 C24 C16 . . . 122.3(5) no
N3 C24 C23 . . . 117.0(4) no
C16 C24 C23 . . . 120.7(5) no
O2 C25 O1 . . . 121.0(3) no
O2 C25 C26 . . . 119.4(4) no
O1 C25 C26 . . . 119.7(4) no
O2 C25 Cd1 . . . 55.11(19) no
O1 C25 Cd1 . . . 66.4(2) no
C26 C25 Cd1 . . . 171.3(3) no
C31 C26 C27 . . . 121.3(3) no
C31 C26 C25 . . . 120.3(4) no
C27 C26 C25 . . . 118.3(3) no
C26 C27 C28 . . . 118.5(4) no
C26 C27 H27A . . . 120.80 no
C28 C27 H27A . . . 120.80 no
O3 C28 C29 . . . 124.9(3) no
O3 C28 C27 . . . 114.4(3) no
C29 C28 C27 . . . 120.6(4) no
C28 C29 C30 . . . 120.0(3) no
C28 C29 H29A . . . 120.00 no
C30 C29 H29A . . . 120.00 no
O6 C30 C29 . . . 115.2(4) no
O6 C30 C31 . . . 124.1(4) no
C29 C30 C31 . . . 120.7(4) no
C26 C31 C30 . . . 119.0(4) no
C26 C31 H31A . . . 120.50 no
C30 C31 H31A . . . 120.50 no
O3 C32 C34 . . . 106.0(3) no
O3 C32 C33 . . . 112.2(3) no
C34 C32 C33 . . . 110.1(4) no
O3 C32 H32A . . . 109.50 no
C34 C32 H32A . . . 109.50 no
C33 C32 H32A . . . 109.50 no
O5 C33 O4 . . . 125.7(4) no
O5 C33 C32 . . . 120.1(4) no
O4 C33 C32 . . . 114.1(3) no
C32 C34 H34A . . . 109.50 no
C32 C34 H34B . . . 109.50 no
H34A C34 H34B . . . 109.50 no
C32 C34 H34C . . . 109.50 no
H34A C34 H34C . . . 109.50 no
H34B C34 H34C . . . 109.50 no
O6 C35 C36 . . . 112.7(5) no
O6 C35 C37 . . . 106.3(6) no
C36 C35 C37 . . . 109.2(6) no
O6 C35 H35A . . . 109.50 no
C36 C35 H35A . . . 109.50 no
C37 C35 H35A . . . 109.50 no
O8 C36 O7 . . . 124.8(7) no
O8 C36 C35 . . . 114.4(7) no
O7 C36 C35 . . . 119.4(6) no
C35 C37 H37A . . . 109.50 no
C35 C37 H37B . . . 109.50 no
H37A C37 H37B . . . 109.50 no
C35 C37 H37C . . . 109.50 no
H37A C37 H37C . . . 109.50 no
H37B C37 H37C . . . 109.50 no
O9 C38 O10 . . . 121.7(4) no
O9 C38 C39 . . . 120.2(4) no
O10 C38 C39 . . . 118.0(4) no
O9 C38 Cd2 . . 1_556 62.4(2) no
O10 C38 Cd2 . . 1_556 59.5(2) no
C39 C38 Cd2 . . 1_556 174.2(3) no
C40 C39 C44 . . . 120.8(4) no
C40 C39 C38 . . . 121.4(4) no
C44 C39 C38 . . . 117.6(4) no
C39 C40 C41 . . . 120.6(4) no
C39 C40 H40A . . . 119.70 no
C41 C40 H40A . . . 119.70 no
O11 C41 C40 . . . 115.6(4) no
O11 C41 C42 . . . 125.0(4) no
C40 C41 C42 . . . 119.5(4) no
C43 C42 C41 . . . 119.1(4) no
C43 C42 H42A . . . 120.40 no
C41 C42 H42A . . . 120.40 no
C42 C43 O14 . . . 124.6(5) no
C42 C43 C44 . . . 121.5(5) no
O14 C43 C44 . . . 113.8(5) no
C43 C44 C39 . . . 118.5(4) no
C43 C44 H44A . . . 120.80 no
C39 C44 H44A . . . 120.80 no
O11 C45 C46 . . . 112.0(4) no
O11 C45 C47 . . . 104.3(5) no
C46 C45 C47 . . . 108.8(5) no
O11 C45 H45A . . . 110.50 no
C46 C45 H45A . . . 110.50 no
C47 C45 H45A . . . 110.50 no
O12 C46 O13 . . . 123.5(5) no
O12 C46 C45 . . . 121.0(4) no
O13 C46 C45 . . . 115.4(4) no
C45 C47 H47A . . . 109.50 no
C45 C47 H47B . . . 109.50 no
H47A C47 H47B . . . 109.50 no
C45 C47 H47C . . . 109.50 no
H47A C47 H47C . . . 109.50 no
H47B C47 H47C . . . 109.50 no
O14 C48 C49 . . . 111.6(8) no
O14 C48 C50 . . . 103.9(7) no
C49 C48 C50 . . . 112.8(6) no
O14 C48 H48A . . . 109.40 no
C49 C48 H48A . . . 109.40 no
C50 C48 H48A . . . 109.40 no
O16 C49 O15 . . . 131.6(11) no
O16 C49 C48 . . . 114.0(13) no
O15 C49 C48 . . . 112.2(10) no
C48 C50 H50A . . . 109.50 no
C48 C50 H50B . . . 109.50 no
H50A C50 H50B . . . 109.50 no
C48 C50 H50C . . . 109.50 no
H50A C50 H50C . . . 109.50 no
H50B C50 H50C . . . 109.50 no
C25 O1 Cd1 . . . 86.1(2) no
C25 O2 Cd1 . . . 98.3(2) no
C28 O3 C32 . . . 118.4(3) no
C33 O4 Cd1 . . 1_556 117.2(3) no
C33 O5 Cd2 . . 1_556 154.8(3) no
C30 O6 C35 . . . 119.6(4) no
C36 O7 H7 . . . 109.50 no
C38 O9 Cd2 . . 1_556 90.3(3) no
C38 O10 Cd2 . . 1_556 92.7(3) no
C41 O11 C45 . . . 117.5(4) no
C46 O12 Cd1 . . . 151.7(4) no
C46 O13 Cd2 . . . 118.6(3) no
C48 O14 C43 . . . 122.4(5) no
C49 O15 H15 . . . 109.50 no
