# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

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

data_1-1
_database_code_depnum_ccdc_archive 'CCDC 1865453'
loop_
_audit_author_name
_audit_author_address
'H.H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2018-09-03 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H66 Cd3 N4 O16'
_chemical_formula_sum            'C74 H66 Cd3 N4 O16'
_chemical_formula_weight         1604.54

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'
Cd Cd -0.8075 1.2024 '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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           -P

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

_cell_length_a                   10.4570(6)
_cell_length_b                   14.5164(9)
_cell_length_c                   14.8752(9)
_cell_angle_alpha                68.9520(10)
_cell_angle_beta                 81.7640(10)
_cell_angle_gamma                87.5950(10)
_cell_volume                     2085.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12906
_cell_measurement_theta_min      1.69
_cell_measurement_theta_max      25.02

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             810
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_process_details   
'TEXRAY software (Molecular Structure Corporation, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            12906
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7159
_reflns_number_gt                5350
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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)+(0.1229P)²+3.2657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7159
_refine_ls_number_parameters     404
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.2050
_refine_ls_wR_factor_gt          0.1850
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

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 0.58515(5) 0.11010(3) 0.68536(3) 0.0510(2) Uani 1 1 d . . .
Cd2 Cd 0.5000 0.0000 0.5000 0.0389(2) Uani 1 2 d S . .
O1 O 0.7420(5) 0.1867(4) 0.5530(3) 0.0601(13) Uani 1 1 d . . .
O2 O 0.5624(4) 0.1411(3) 0.5209(3) 0.0437(10) Uani 1 1 d . . .
O3 O 0.6135(7) 0.9526(4) -0.2557(4) 0.0752(18) Uani 1 1 d . . .
O4 O 0.6168(5) 0.9072(4) -0.3851(4) 0.0578(13) Uani 1 1 d . . .
O5 O 1.4018(6) 0.1080(4) -0.2078(5) 0.086(2) Uani 1 1 d . . .
O6 O 1.4655(6) 0.2507(4) -0.3125(4) 0.082(2) Uani 1 1 d . . .
O7 O 0.3219(6) 0.0027(5) 0.6044(5) 0.0775(18) Uani 1 1 d . . .
O8 O 0.7080(8) 0.1391(8) 0.7896(5) 0.115(3) Uani 1 1 d . . .
N1 N 0.1331(9) 0.0686(12) 0.6359(11) 0.152(5) Uani 1 1 d D . .
N2 N 0.6636(13) 0.1630(10) 0.9335(9) 0.132(4) Uani 1 1 d D . .
C1 C 0.7151(6) 0.2352(4) 0.3869(4) 0.0393(13) Uani 1 1 d . . .
C2 C 0.6250(6) 0.2646(5) 0.3233(5) 0.0466(15) Uani 1 1 d . . .
H2 H 0.5378 0.2512 0.3466 0.056 Uiso 1 1 calc R . .
C3 C 0.6631(6) 0.3139(5) 0.2253(4) 0.0449(15) Uani 1 1 d . . .
H3 H 0.6009 0.3359 0.1836 0.054 Uiso 1 1 calc R . .
C4 C 0.7932(6) 0.3312(4) 0.1882(4) 0.0354(12) Uani 1 1 d . . .
C5 C 0.8834(6) 0.3002(5) 0.2533(4) 0.0467(16) Uani 1 1 d . . .
H5 H 0.9711 0.3103 0.2301 0.056 Uiso 1 1 calc R . .
C6 C 0.8442(6) 0.2547(5) 0.3515(5) 0.0469(15) Uani 1 1 d . . .
H6 H 0.9053 0.2370 0.3943 0.056 Uiso 1 1 calc R . .
C7 C 0.8364(6) 0.3790(4) 0.0824(4) 0.0348(13) Uani 1 1 d . . .
C8 C 0.7779(6) 0.4645(4) 0.0270(4) 0.0369(13) Uani 1 1 d . . .
H8 H 0.7095 0.4914 0.0563 0.044 Uiso 1 1 calc R . .
C9 C 0.8208(6) 0.5101(4) -0.0719(4) 0.0355(13) Uani 1 1 d . . .
C10 C 0.9212(6) 0.4680(4) -0.1155(4) 0.0363(13) Uani 1 1 d . . .
H10 H 0.9497 0.4978 -0.1816 0.044 Uiso 1 1 calc R . .
C11 C 0.9800(6) 0.3814(4) -0.0614(4) 0.0353(13) Uani 1 1 d . . .
C12 C 0.9373(6) 0.3394(4) 0.0377(4) 0.0357(12) Uani 1 1 d . . .
H12 H 0.9778 0.2832 0.0749 0.043 Uiso 1 1 calc R . .
C13 C 0.7657(6) 0.6059(4) -0.1307(4) 0.0357(13) Uani 1 1 d . . .
C14 C 0.7330(7) 0.6765(5) -0.0882(5) 0.0447(15) Uani 1 1 d . . .
C15 C 0.6894(7) 0.7699(5) -0.1434(5) 0.0460(15) Uani 1 1 d . . .
C16 C 0.6788(6) 0.7925(4) -0.2409(4) 0.0399(13) Uani 1 1 d . . .
C17 C 0.7120(6) 0.7206(5) -0.2819(5) 0.0456(15) Uani 1 1 d . . .
C18 C 0.7554(6) 0.6293(4) -0.2278(4) 0.0413(14) Uani 1 1 d . . .
C19 C 1.0855(6) 0.3357(4) -0.1091(4) 0.0375(13) Uani 1 1 d . . .
C20 C 1.1727(7) 0.3908(5) -0.1861(5) 0.0470(16) Uani 1 1 d . . .
H20 H 1.1657 0.4592 -0.2097 0.056 Uiso 1 1 calc R . .
C21 C 1.2698(7) 0.3476(5) -0.2290(5) 0.0556(18) Uani 1 1 d . . .
H21 H 1.3258 0.3870 -0.2821 0.067 Uiso 1 1 calc R . .
C22 C 1.2857(7) 0.2473(5) -0.1951(5) 0.0510(17) Uani 1 1 d . . .
C23 C 1.2007(8) 0.1900(5) -0.1173(6) 0.060(2) Uani 1 1 d . . .
H23 H 1.2108 0.1219 -0.0927 0.072 Uiso 1 1 calc R . .
C24 C 1.0989(8) 0.2337(5) -0.0750(5) 0.0561(19) Uani 1 1 d . . .
H24 H 1.0402 0.1943 -0.0240 0.067 Uiso 1 1 calc R . .
C25 C 0.6723(6) 0.1838(5) 0.4931(4) 0.0418(14) Uani 1 1 d . . .
C26 C 0.6314(6) 0.8927(5) -0.2994(5) 0.0479(16) Uani 1 1 d . . .
C27 C 1.3905(8) 0.1978(6) -0.2415(6) 0.0578(19) Uani 1 1 d . . .
C28 C 0.2546(13) 0.0718(13) 0.5931(11) 0.131(5) Uani 1 1 d . . .
H28 H 0.2885 0.1329 0.5513 0.157 Uiso 1 1 calc R . .
C29 C 0.041(4) -0.019(3) 0.686(3) 0.320(18) Uiso 1 1 d D . .
H29A H -0.0398 -0.0061 0.6587 0.384 Uiso 1 1 calc R . .
H29B H 0.0787 -0.0778 0.6767 0.384 Uiso 1 1 calc R . .
C30 C 0.016(6) -0.035(4) 0.794(2) 0.56(4) Uiso 1 1 d D . .
H30A H -0.0433 -0.0886 0.8268 0.844 Uiso 1 1 calc R . .
H30B H -0.0193 0.0243 0.8020 0.844 Uiso 1 1 calc R . .
H30C H 0.0964 -0.0494 0.8204 0.844 Uiso 1 1 calc R . .
C31 C 0.061(3) 0.181(2) 0.585(2) 0.258(13) Uiso 1 1 d . . .
H31A H 0.1162 0.2246 0.5293 0.310 Uiso 1 1 calc R . .
H31B H -0.0214 0.1728 0.5653 0.310 Uiso 1 1 calc R . .
C32 C 0.042(4) 0.219(3) 0.667(3) 0.339(19) Uiso 1 1 d . . .
H32A H -0.0018 0.2806 0.6473 0.508 Uiso 1 1 calc R . .
H32B H 0.1249 0.2276 0.6834 0.508 Uiso 1 1 calc R . .
H32C H -0.0083 0.1719 0.7220 0.508 Uiso 1 1 calc R . .
C33 C 0.6711(14) 0.1094(11) 0.8768(13) 0.127(5) Uani 1 1 d . . .
H33 H 0.6461 0.0434 0.9063 0.153 Uiso 1 1 calc R . .
C34 C 0.6256(18) 0.1172(13) 1.0358(12) 0.156(6) Uiso 1 1 d D . .
H34A H 0.5537 0.1536 1.0551 0.187 Uiso 1 1 calc R . .
H34B H 0.5946 0.0509 1.0490 0.187 Uiso 1 1 calc R . .
C35 C 0.722(2) 0.1111(16) 1.0938(15) 0.194(8) Uiso 1 1 d . . .
H35A H 0.6884 0.0761 1.1607 0.291 Uiso 1 1 calc R . .
H35B H 0.7480 0.1764 1.0860 0.291 Uiso 1 1 calc R . .
H35C H 0.7944 0.0765 1.0746 0.291 Uiso 1 1 calc R . .
C36 C 0.6949(14) 0.2665(13) 0.8873(11) 0.171(9) Uani 1 1 d D . .
H36A H 0.7387 0.2762 0.8224 0.206 Uiso 1 1 calc R . .
H36B H 0.7576 0.2812 0.9226 0.206 Uiso 1 1 calc R . .
C37 C 0.589(2) 0.3454(17) 0.8766(17) 0.206(9) Uiso 1 1 d . . .
H37A H 0.6257 0.4090 0.8370 0.310 Uiso 1 1 calc R . .
H37B H 0.5541 0.3460 0.9397 0.310 Uiso 1 1 calc R . .
H37C H 0.5216 0.3303 0.8465 0.310 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.159(5) 1_546 ?
Cd1 O5 2.303(6) 1_456 ?
Cd1 O8 2.306(8) . ?
Cd1 O1 2.336(5) . ?
Cd1 O6 2.356(5) 1_456 ?
Cd1 O2 2.368(4) . ?
Cd1 C27 2.663(7) 1_456 ?
Cd1 C25 2.700(6) . ?
Cd2 O4 2.244(4) 1_546 ?
Cd2 O4 2.244(4) 2_665 ?
Cd2 O7 2.257(5) . ?
Cd2 O7 2.257(5) 2_656 ?
Cd2 O2 2.313(4) . ?
Cd2 O2 2.313(4) 2_656 ?
O1 C25 1.243(8) . ?
O2 C25 1.271(8) . ?
O3 C26 1.253(9) . ?
O3 Cd1 2.159(5) 1_564 ?
O4 C26 1.246(8) . ?
O4 Cd2 2.244(4) 1_564 ?
O5 C27 1.224(9) . ?
O5 Cd1 2.303(6) 1_654 ?
O6 C27 1.245(10) . ?
O6 Cd1 2.356(5) 1_654 ?
O7 C28 1.177(15) . ?
O8 C33 1.219(17) . ?
N1 C28 1.332(15) . ?
N1 C29 1.52(4) . ?
N1 C31 1.73(3) . ?
N2 C33 1.330(18) . ?
N2 C34 1.428(14) . ?
N2 C36 1.440(15) . ?
C1 C2 1.377(9) . ?
C1 C6 1.379(9) . ?
C1 C25 1.494(8) . ?
C2 C3 1.379(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(9) . ?
C4 C7 1.483(8) . ?
C5 C6 1.376(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.381(8) . ?
C7 C8 1.393(8) . ?
C8 C9 1.392(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(8) . ?
C9 C13 1.495(8) . ?
C10 C11 1.398(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(8) . ?
C11 C19 1.487(8) . ?
C12 H12 0.9300 . ?
C13 C18 1.380(8) . ?
C13 C14 1.394(9) . ?
C14 C15 1.406(8) . ?
C15 C16 1.388(9) . ?
C16 C17 1.395(9) . ?
C16 C26 1.507(8) . ?
C17 C18 1.378(9) . ?
C19 C20 1.374(9) . ?
C19 C24 1.390(9) . ?
C20 C21 1.372(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(10) . ?
C22 C27 1.506(9) . ?
C23 C24 1.404(10) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C27 Cd1 2.663(7) 1_654 ?
C28 H28 0.9300 . ?
C29 C30 1.521(19) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.49(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
C34 C35 1.39(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.54(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O5 94.7(2) 1_546 1_456 ?
O3 Cd1 O8 92.9(3) 1_546 . ?
O5 Cd1 O8 89.5(3) 1_456 . ?
O3 Cd1 O1 111.4(2) 1_546 . ?
O5 Cd1 O1 153.9(2) 1_456 . ?
O8 Cd1 O1 90.7(2) . . ?
O3 Cd1 O6 149.9(2) 1_546 1_456 ?
O5 Cd1 O6 55.2(2) 1_456 1_456 ?
O8 Cd1 O6 87.2(3) . 1_456 ?
O1 Cd1 O6 98.7(2) . 1_456 ?
O3 Cd1 O2 103.58(19) 1_546 . ?
O5 Cd1 O2 118.2(2) 1_456 . ?
O8 Cd1 O2 145.7(2) . . ?
O1 Cd1 O2 55.39(16) . . ?
O6 Cd1 O2 92.64(19) 1_456 . ?
O3 Cd1 C27 122.0(2) 1_546 1_456 ?
O5 Cd1 C27 27.3(2) 1_456 1_456 ?
O8 Cd1 C27 87.6(3) . 1_456 ?
O1 Cd1 C27 126.6(2) . 1_456 ?
O6 Cd1 C27 27.9(2) 1_456 1_456 ?
O2 Cd1 C27 107.7(2) . 1_456 ?
O3 Cd1 C25 110.89(19) 1_546 . ?
O5 Cd1 C25 140.2(2) 1_456 . ?
O8 Cd1 C25 117.8(3) . . ?
O1 Cd1 C25 27.36(18) . . ?
O6 Cd1 C25 95.38(19) 1_456 . ?
O2 Cd1 C25 28.07(17) . . ?
C27 Cd1 C25 119.7(2) 1_456 . ?
O4 Cd2 O4 180.0 1_546 2_665 ?
O4 Cd2 O7 95.4(2) 1_546 . ?
O4 Cd2 O7 84.6(2) 2_665 . ?
O4 Cd2 O7 84.6(2) 1_546 2_656 ?
O4 Cd2 O7 95.4(2) 2_665 2_656 ?
O7 Cd2 O7 180.0 . 2_656 ?
O4 Cd2 O2 90.47(17) 1_546 . ?
O4 Cd2 O2 89.53(17) 2_665 . ?
O7 Cd2 O2 85.6(2) . . ?
O7 Cd2 O2 94.4(2) 2_656 . ?
O4 Cd2 O2 89.53(17) 1_546 2_656 ?
O4 Cd2 O2 90.47(17) 2_665 2_656 ?
O7 Cd2 O2 94.4(2) . 2_656 ?
O7 Cd2 O2 85.6(2) 2_656 2_656 ?
O2 Cd2 O2 180.0 . 2_656 ?
C25 O1 Cd1 92.9(4) . . ?
C25 O2 Cd2 127.3(4) . . ?
C25 O2 Cd1 90.6(4) . . ?
Cd2 O2 Cd1 111.30(16) . . ?
C26 O3 Cd1 128.9(5) . 1_564 ?
C26 O4 Cd2 140.0(5) . 1_564 ?
C27 O5 Cd1 92.9(5) . 1_654 ?
C27 O6 Cd1 89.9(4) . 1_654 ?
C28 O7 Cd2 123.2(8) . . ?
C33 O8 Cd1 120.2(9) . . ?
C28 N1 C29 130(2) . . ?
C28 N1 C31 109.6(17) . . ?
C29 N1 C31 115.4(19) . . ?
C33 N2 C34 119.8(15) . . ?
C33 N2 C36 117.4(15) . . ?
C34 N2 C36 122.8(13) . . ?
C2 C1 C6 119.3(5) . . ?
C2 C1 C25 120.0(6) . . ?
C6 C1 C25 120.8(6) . . ?
C1 C2 C3 120.5(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 120.8(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.0(5) . . ?
C3 C4 C7 121.6(5) . . ?
C5 C4 C7 120.3(5) . . ?
C6 C5 C4 120.7(6) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 120.5(6) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C12 C7 C8 119.0(5) . . ?
C12 C7 C4 120.0(5) . . ?
C8 C7 C4 121.0(5) . . ?
C9 C8 C7 120.7(5) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 C13 119.4(5) . . ?
C8 C9 C13 121.4(5) . . ?
C9 C10 C11 121.0(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 118.3(5) . . ?
C12 C11 C19 121.1(5) . . ?
C10 C11 C19 120.6(5) . . ?
C7 C12 C11 121.8(5) . . ?
C7 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C18 C13 C14 119.1(5) . . ?
C18 C13 C9 121.8(5) . . ?
C14 C13 C9 118.9(5) . . ?
C13 C14 C15 120.4(6) . . ?
C16 C15 C14 120.2(6) . . ?
C15 C16 C17 118.4(5) . . ?
C15 C16 C26 119.7(6) . . ?
C17 C16 C26 121.9(6) . . ?
C18 C17 C16 121.4(6) . . ?
C17 C18 C13 120.6(6) . . ?
C20 C19 C24 117.8(6) . . ?
C20 C19 C11 122.4(5) . . ?
C24 C19 C11 119.8(6) . . ?
C21 C20 C19 121.7(6) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 121.2(6) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 118.6(6) . . ?
C21 C22 C27 122.3(7) . . ?
C23 C22 C27 119.1(6) . . ?
C22 C23 C24 120.4(6) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.3(6) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
O1 C25 O2 120.9(5) . . ?
O1 C25 C1 119.7(6) . . ?
O2 C25 C1 119.3(6) . . ?
O1 C25 Cd1 59.8(3) . . ?
O2 C25 Cd1 61.3(3) . . ?
C1 C25 Cd1 173.7(4) . . ?
O4 C26 O3 127.7(6) . . ?
O4 C26 C16 117.0(6) . . ?
O3 C26 C16 115.3(6) . . ?
O5 C27 O6 121.9(7) . . ?
O5 C27 C22 119.8(7) . . ?
O6 C27 C22 118.2(7) . . ?
O5 C27 Cd1 59.7(4) . 1_654 ?
O6 C27 Cd1 62.2(4) . 1_654 ?
C22 C27 Cd1 176.2(6) . 1_654 ?
O7 C28 N1 124.4(16) . . ?
O7 C28 H28 117.8 . . ?
N1 C28 H28 117.8 . . ?
C30 C29 N1 108(2) . . ?
C30 C29 H29A 110.2 . . ?
N1 C29 H29A 110.2 . . ?
C30 C29 H29B 110.2 . . ?
N1 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N1 102(2) . . ?
C32 C31 H31A 111.3 . . ?
N1 C31 H31A 111.4 . . ?
C32 C31 H31B 111.4 . . ?
N1 C31 H31B 111.4 . . ?
H31A C31 H31B 109.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O8 C33 N2 125.7(15) . . ?
O8 C33 H33 117.1 . . ?
N2 C33 H33 117.1 . . ?
C35 C34 N2 115.6(16) . . ?
C35 C34 H34A 108.4 . . ?
N2 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
N2 C34 H34B 108.4 . . ?
H34A C34 H34B 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 C37 121.1(15) . . ?
N2 C36 H36A 107.0 . . ?
C37 C36 H36A 107.0 . . ?
N2 C36 H36B 107.1 . . ?
C37 C36 H36B 107.1 . . ?
H36A C36 H36B 106.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Cd1 O1 C25 94.4(4) 1_546 . . . ?
O5 Cd1 O1 C25 -81.8(7) 1_456 . . . ?
O8 Cd1 O1 C25 -172.1(5) . . . . ?
O6 Cd1 O1 C25 -84.8(4) 1_456 . . . ?
O2 Cd1 O1 C25 2.3(4) . . . . ?
C27 Cd1 O1 C25 -84.7(5) 1_456 . . . ?
O4 Cd2 O2 C25 73.8(5) 1_546 . . . ?
O4 Cd2 O2 C25 -106.2(5) 2_665 . . . ?
O7 Cd2 O2 C25 169.2(5) . . . . ?
O7 Cd2 O2 C25 -10.8(5) 2_656 . . . ?
O2 Cd2 O2 C25 35(51) 2_656 . . . ?
O4 Cd2 O2 Cd1 -34.4(2) 1_546 . . . ?
O4 Cd2 O2 Cd1 145.6(2) 2_665 . . . ?
O7 Cd2 O2 Cd1 61.0(2) . . . . ?
O7 Cd2 O2 Cd1 -119.0(2) 2_656 . . . ?
O2 Cd2 O2 Cd1 -73(51) 2_656 . . . ?
O3 Cd1 O2 C25 -109.1(4) 1_546 . . . ?
O5 Cd1 O2 C25 147.9(4) 1_456 . . . ?
O8 Cd1 O2 C25 7.5(6) . . . . ?
O1 Cd1 O2 C25 -2.3(3) . . . . ?
O6 Cd1 O2 C25 96.5(4) 1_456 . . . ?
C27 Cd1 O2 C25 120.4(4) 1_456 . . . ?
O3 Cd1 O2 Cd2 21.9(3) 1_546 . . . ?
O5 Cd1 O2 Cd2 -81.2(2) 1_456 . . . ?
O8 Cd1 O2 Cd2 138.4(5) . . . . ?
O1 Cd1 O2 Cd2 128.6(3) . . . . ?
O6 Cd1 O2 Cd2 -132.6(2) 1_456 . . . ?
C27 Cd1 O2 Cd2 -108.7(2) 1_456 . . . ?
C25 Cd1 O2 Cd2 130.9(4) . . . . ?
O4 Cd2 O7 C28 143.9(11) 1_546 . . . ?
O4 Cd2 O7 C28 -36.1(11) 2_665 . . . ?
O7 Cd2 O7 C28 -115(100) 2_656 . . . ?
O2 Cd2 O7 C28 53.9(11) . . . . ?
O2 Cd2 O7 C28 -126.1(11) 2_656 . . . ?
O3 Cd1 O8 C33 -66.2(12) 1_546 . . . ?
O5 Cd1 O8 C33 28.5(12) 1_456 . . . ?
O1 Cd1 O8 C33 -177.7(12) . . . . ?
O6 Cd1 O8 C33 83.6(12) 1_456 . . . ?
O2 Cd1 O8 C33 174.3(10) . . . . ?
C27 Cd1 O8 C33 55.7(12) 1_456 . . . ?
C25 Cd1 O8 C33 178.3(11) . . . . ?
C6 C1 C2 C3 -0.6(10) . . . . ?
C25 C1 C2 C3 178.7(6) . . . . ?
C1 C2 C3 C4 2.8(10) . . . . ?
C2 C3 C4 C5 -2.1(10) . . . . ?
C2 C3 C4 C7 176.5(6) . . . . ?
C3 C4 C5 C6 -0.6(10) . . . . ?
C7 C4 C5 C6 -179.2(6) . . . . ?
C4 C5 C6 C1 2.7(11) . . . . ?
C2 C1 C6 C5 -2.1(10) . . . . ?
C25 C1 C6 C5 178.6(6) . . . . ?
C3 C4 C7 C12 -133.5(6) . . . . ?
C5 C4 C7 C12 45.1(8) . . . . ?
C3 C4 C7 C8 47.3(9) . . . . ?
C5 C4 C7 C8 -134.1(6) . . . . ?
C12 C7 C8 C9 -0.5(9) . . . . ?
C4 C7 C8 C9 178.7(6) . . . . ?
C7 C8 C9 C10 1.5(9) . . . . ?
C7 C8 C9 C13 -175.3(5) . . . . ?
C8 C9 C10 C11 -0.5(9) . . . . ?
C13 C9 C10 C11 176.3(6) . . . . ?
C9 C10 C11 C12 -1.3(9) . . . . ?
C9 C10 C11 C19 178.7(5) . . . . ?
C8 C7 C12 C11 -1.5(9) . . . . ?
C4 C7 C12 C11 179.4(6) . . . . ?
C10 C11 C12 C7 2.4(9) . . . . ?
C19 C11 C12 C7 -177.7(6) . . . . ?
C10 C9 C13 C18 35.0(9) . . . . ?
C8 C9 C13 C18 -148.2(6) . . . . ?
C10 C9 C13 C14 -140.1(6) . . . . ?
C8 C9 C13 C14 36.7(9) . . . . ?
C18 C13 C14 C15 0.4(10) . . . . ?
C9 C13 C14 C15 175.7(6) . . . . ?
C13 C14 C15 C16 -0.2(10) . . . . ?
C14 C15 C16 C17 0.2(10) . . . . ?
C14 C15 C16 C26 179.8(6) . . . . ?
C15 C16 C17 C18 -0.5(10) . . . . ?
C26 C16 C17 C18 179.9(6) . . . . ?
C16 C17 C18 C13 0.8(10) . . . . ?
C14 C13 C18 C17 -0.7(9) . . . . ?
C9 C13 C18 C17 -175.8(6) . . . . ?
C12 C11 C19 C20 -146.6(7) . . . . ?
C10 C11 C19 C20 33.4(9) . . . . ?
C12 C11 C19 C24 32.7(9) . . . . ?
C10 C11 C19 C24 -147.3(7) . . . . ?
C24 C19 C20 C21 0.4(11) . . . . ?
C11 C19 C20 C21 179.7(7) . . . . ?
C19 C20 C21 C22 -1.6(12) . . . . ?
C20 C21 C22 C23 0.9(12) . . . . ?
C20 C21 C22 C27 179.3(7) . . . . ?
C21 C22 C23 C24 1.0(12) . . . . ?
C27 C22 C23 C24 -177.4(8) . . . . ?
C20 C19 C24 C23 1.5(11) . . . . ?
C11 C19 C24 C23 -177.9(7) . . . . ?
C22 C23 C24 C19 -2.2(13) . . . . ?
Cd1 O1 C25 O2 -4.2(6) . . . . ?
Cd1 O1 C25 C1 172.8(5) . . . . ?
Cd2 O2 C25 O1 -113.6(6) . . . . ?
Cd1 O2 C25 O1 4.1(6) . . . . ?
Cd2 O2 C25 C1 69.4(7) . . . . ?
Cd1 O2 C25 C1 -172.8(5) . . . . ?
Cd2 O2 C25 Cd1 -117.7(4) . . . . ?
C2 C1 C25 O1 -155.7(7) . . . . ?
C6 C1 C25 O1 23.6(9) . . . . ?
C2 C1 C25 O2 21.3(9) . . . . ?
C6 C1 C25 O2 -159.4(6) . . . . ?
C2 C1 C25 Cd1 -72(5) . . . . ?
C6 C1 C25 Cd1 107(4) . . . . ?
O3 Cd1 C25 O1 -96.4(4) 1_546 . . . ?
O5 Cd1 C25 O1 137.0(4) 1_456 . . . ?
O8 Cd1 C25 O1 8.9(5) . . . . ?
O6 Cd1 C25 O1 98.6(4) 1_456 . . . ?
O2 Cd1 C25 O1 -175.9(6) . . . . ?
C27 Cd1 C25 O1 113.1(4) 1_456 . . . ?
O3 Cd1 C25 O2 79.5(4) 1_546 . . . ?
O5 Cd1 C25 O2 -47.1(5) 1_456 . . . ?
O8 Cd1 C25 O2 -175.2(4) . . . . ?
O1 Cd1 C25 O2 175.9(6) . . . . ?
O6 Cd1 C25 O2 -85.5(4) 1_456 . . . ?
C27 Cd1 C25 O2 -71.0(4) 1_456 . . . ?
O3 Cd1 C25 C1 176(4) 1_546 . . . ?
O5 Cd1 C25 C1 50(5) 1_456 . . . ?
O8 Cd1 C25 C1 -78(4) . . . . ?
O1 Cd1 C25 C1 -87(4) . . . . ?
O6 Cd1 C25 C1 11(4) 1_456 . . . ?
O2 Cd1 C25 C1 97(4) . . . . ?
C27 Cd1 C25 C1 26(5) 1_456 . . . ?
Cd2 O4 C26 O3 -27.9(13) 1_564 . . . ?
Cd2 O4 C26 C16 153.4(5) 1_564 . . . ?
Cd1 O3 C26 O4 -12.6(12) 1_564 . . . ?
Cd1 O3 C26 C16 166.2(5) 1_564 . . . ?
C15 C16 C26 O4 -176.0(6) . . . . ?
C17 C16 C26 O4 3.6(9) . . . . ?
C15 C16 C26 O3 5.1(9) . . . . ?
C17 C16 C26 O3 -175.3(7) . . . . ?
Cd1 O5 C27 O6 2.5(10) 1_654 . . . ?
Cd1 O5 C27 C22 -175.6(7) 1_654 . . . ?
Cd1 O6 C27 O5 -2.4(9) 1_654 . . . ?
Cd1 O6 C27 C22 175.7(7) 1_654 . . . ?
C21 C22 C27 O5 179.0(8) . . . . ?
C23 C22 C27 O5 -2.6(12) . . . . ?
C21 C22 C27 O6 0.8(12) . . . . ?
C23 C22 C27 O6 179.2(8) . . . . ?
C21 C22 C27 Cd1 96(9) . . . 1_654 ?
C23 C22 C27 Cd1 -85(9) . . . 1_654 ?
Cd2 O7 C28 N1 160.6(11) . . . . ?
C29 N1 C28 O7 -17(3) . . . . ?
C31 N1 C28 O7 -170.2(17) . . . . ?
C28 N1 C29 C30 113(4) . . . . ?
C31 N1 C29 C30 -95(4) . . . . ?
C28 N1 C31 C32 -112(2) . . . . ?
C29 N1 C31 C32 90(3) . . . . ?
Cd1 O8 C33 N2 -129.6(14) . . . . ?
C34 N2 C33 O8 -176.4(15) . . . . ?
C36 N2 C33 O8 4(2) . . . . ?
C33 N2 C34 C35 112(2) . . . . ?
C36 N2 C34 C35 -68(2) . . . . ?
C33 N2 C36 C37 108(2) . . . . ?
C34 N2 C36 C37 -72(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.146
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1865455'
loop_
_audit_author_name
_audit_author_address
'H.H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2018-09-03 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H58 Cd3 N4 O16, 2(C3 H7 N O)'
_chemical_formula_sum            'C72 H72 Cd3 N6 O18'
_chemical_formula_weight         1646.59

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   C2/c
_space_group_name_Hall           -C2yc

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

_cell_length_a                   29.769(2)
_cell_length_b                   17.2176(15)
_cell_length_c                   15.6463(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.130(3)
_cell_angle_gamma                90.00
_cell_volume                     7938.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    61567
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      27.82

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3336
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_T_max  0.289
_exptl_absorpt_process_details   
'TEXRAY software (Molecular Structure Corporation, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            61567
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         27.82
_reflns_number_total             9216
_reflns_number_gt                6439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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)+(0.1158P)²+21.1444P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9216
_refine_ls_number_parameters     418
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.2039
_refine_ls_wR_factor_gt          0.1846
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

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 0.322152(12) 0.15042(2) 0.66783(3) 0.04405(16) Uani 1 1 d . . .
Cd2 Cd 0.2500 0.2500 0.5000 0.04104(18) Uani 1 2 d S . .
O1 O 0.25105(15) 0.1020(3) 0.7135(4) 0.0888(18) Uani 1 1 d . . .
O2 O 0.24954(12) 0.2077(3) 0.6381(3) 0.0584(11) Uani 1 1 d . . .
O3 O -0.1096(3) 0.5783(4) 0.6691(9) 0.201(6) Uani 1 1 d . . .
O4 O -0.1681(2) 0.5217(4) 0.6603(7) 0.158(4) Uani 1 1 d . . .
O5 O -0.19459(13) -0.1741(2) 0.5538(3) 0.0577(11) Uani 1 1 d . . .
O6 O -0.14006(14) -0.2484(2) 0.6229(3) 0.0661(13) Uani 1 1 d . . .
O7 O 0.3457(2) 0.2008(5) 0.8008(4) 0.121(3) Uani 1 1 d . . .
O8 O 0.29755(16) 0.1400(2) 0.4979(4) 0.0693(13) Uani 1 1 d . . .
O9 O -0.2810(8) 0.3979(14) 0.5262(16) 0.341(10) Uiso 1 1 d . . .
N1 N 0.3999(6) 0.2824(11) 0.8636(9) 0.221(8) Uani 1 1 d D . .
N2 N 0.3132(4) 0.0311(5) 0.4312(5) 0.121(3) Uani 1 1 d . . .
N3 N -0.2562(5) 0.3623(9) 0.6546(10) 0.172(5) Uiso 1 1 d . . .
C1 C 0.17858(17) 0.1542(3) 0.6632(4) 0.0459(13) Uani 1 1 d . . .
C2 C 0.15375(18) 0.2139(3) 0.6216(4) 0.0536(15) Uani 1 1 d . . .
H2 H 0.1687 0.2559 0.6010 0.064 Uiso 1 1 calc R . .
C3 C 0.10669(18) 0.2124(3) 0.6098(5) 0.0551(15) Uani 1 1 d . . .
H3 H 0.0904 0.2524 0.5797 0.066 Uiso 1 1 calc R . .
C4 C 0.08368(18) 0.1510(3) 0.6430(4) 0.0472(14) Uani 1 1 d . . .
C5 C 0.10874(19) 0.0917(3) 0.6845(5) 0.0590(17) Uani 1 1 d . . .
H5 H 0.0937 0.0501 0.7057 0.071 Uiso 1 1 calc R . .
C6 C 0.15563(19) 0.0920(3) 0.6958(5) 0.0582(16) Uani 1 1 d . . .
H6 H 0.1718 0.0514 0.7248 0.070 Uiso 1 1 calc R . .
C7 C 0.03300(18) 0.1523(3) 0.6342(5) 0.0508(15) Uani 1 1 d . . .
C8 C 0.01066(18) 0.2229(3) 0.6394(5) 0.0535(15) Uani 1 1 d . . .
H8 H 0.0274 0.2687 0.6447 0.064 Uiso 1 1 calc R . .
C9 C -0.03638(19) 0.2260(3) 0.6369(5) 0.0573(17) Uani 1 1 d . . .
C10 C -0.06040(18) 0.1574(3) 0.6267(5) 0.0536(16) Uani 1 1 d . . .
H10 H -0.0918 0.1588 0.6245 0.064 Uiso 1 1 calc R . .
C11 C -0.03930(17) 0.0858(3) 0.6195(4) 0.0468(13) Uani 1 1 d . . .
C12 C 0.00756(18) 0.0843(3) 0.6230(4) 0.0508(15) Uani 1 1 d . . .
H12 H 0.0222 0.0371 0.6177 0.061 Uiso 1 1 calc R . .
C13 C -0.05938(18) 0.3013(3) 0.6455(5) 0.0544(16) Uani 1 1 d . . .
C14 C -0.0373(4) 0.3681(7) 0.6372(9) 0.127(4) Uani 1 1 d U . .
H14 H -0.0082 0.3695 0.6220 0.152 Uiso 1 1 calc R . .
C15 C -0.0615(3) 0.4372(5) 0.6532(16) 0.238(12) Uani 1 1 d . . .
H15 H -0.0445 0.4827 0.6599 0.285 Uiso 1 1 calc R . .
C16 C -0.1039(2) 0.4443(3) 0.6596(5) 0.0608(16) Uani 1 1 d . . .
C17 C -0.1241(3) 0.3780(5) 0.6616(17) 0.250(13) Uani 1 1 d . . .
H17 H -0.1544 0.3767 0.6696 0.300 Uiso 1 1 calc R . .
C18 C -0.1017(3) 0.3093(5) 0.6522(15) 0.228(11) Uani 1 1 d . . .
H18 H -0.1189 0.2640 0.6506 0.273 Uiso 1 1 calc R . .
C19 C -0.06772(17) 0.0135(3) 0.6085(4) 0.0482(14) Uani 1 1 d . . .
C20 C -0.1117(2) 0.0170(3) 0.5668(5) 0.068(2) Uani 1 1 d . . .
H20 H -0.1228 0.0638 0.5428 0.081 Uiso 1 1 calc R . .
C21 C -0.1394(2) -0.0478(3) 0.5598(5) 0.0615(18) Uani 1 1 d . . .
H21 H -0.1690 -0.0440 0.5316 0.074 Uiso 1 1 calc R . .
C22 C -0.12371(16) -0.1175(3) 0.5942(4) 0.0431(12) Uani 1 1 d . . .
C23 C -0.07872(19) -0.1217(3) 0.6356(5) 0.0556(15) Uani 1 1 d . . .
H23 H -0.0673 -0.1684 0.6594 0.067 Uiso 1 1 calc R . .
C24 C -0.05142(18) -0.0564(3) 0.6408(4) 0.0560(16) Uani 1 1 d . . .
H24 H -0.0214 -0.0601 0.6668 0.067 Uiso 1 1 calc R . .
C25 C 0.22894(18) 0.1538(3) 0.6722(4) 0.0494(14) Uani 1 1 d . . .
C26 C -0.1293(3) 0.5191(4) 0.6649(5) 0.0643(18) Uani 1 1 d . . .
C27 C -0.15520(18) -0.1861(3) 0.5898(4) 0.0450(13) Uani 1 1 d . . .
C28 C 0.3823(7) 0.2275(11) 0.8187(10) 0.214(10) Uani 1 1 d D . .
H28 H 0.4037 0.2007 0.7922 0.257 Uiso 1 1 calc R . .
C29 C 0.4495(8) 0.2939(15) 0.8896(10) 0.285(15) Uani 1 1 d . . .
H29A H 0.4547 0.3422 0.9200 0.427 Uiso 1 1 calc R . .
H29B H 0.4644 0.2949 0.8390 0.427 Uiso 1 1 calc R . .
H29C H 0.4615 0.2520 0.9264 0.427 Uiso 1 1 calc R . .
C30 C 0.3726(15) 0.3610(15) 0.857(3) 0.48(3) Uiso 1 1 d D . .
H30A H 0.3894 0.3995 0.8926 0.713 Uiso 1 1 calc R . .
H30B H 0.3437 0.3531 0.8760 0.713 Uiso 1 1 calc R . .
H30C H 0.3682 0.3784 0.7980 0.713 Uiso 1 1 calc R . .
C31 C 0.2871(3) 0.0774(5) 0.4673(6) 0.089(2) Uani 1 1 d . . .
H31 H 0.2576 0.0606 0.4697 0.106 Uiso 1 1 calc R . .
C32 C 0.2999(8) -0.0468(8) 0.4011(13) 0.249(11) Uani 1 1 d . . .
H32A H 0.3245 -0.0708 0.3774 0.373 Uiso 1 1 calc R . .
H32B H 0.2738 -0.0436 0.3575 0.373 Uiso 1 1 calc R . .
H32C H 0.2926 -0.0772 0.4487 0.373 Uiso 1 1 calc R . .
C33 C 0.3581(6) 0.0532(11) 0.4190(14) 0.224(10) Uani 1 1 d . . .
H33A H 0.3720 0.0115 0.3915 0.335 Uiso 1 1 calc R . .
H33B H 0.3757 0.0640 0.4741 0.335 Uiso 1 1 calc R . .
H33C H 0.3568 0.0987 0.3834 0.335 Uiso 1 1 calc R . .
C34 C -0.2699(9) 0.4282(17) 0.6074(18) 0.250(11) Uiso 1 1 d . . .
H34 H -0.2712 0.4794 0.6259 0.299 Uiso 1 1 calc R . .
C35 C -0.2444(8) 0.2823(13) 0.6264(13) 0.222(8) Uiso 1 1 d . . .
H35A H -0.2351 0.2507 0.6764 0.334 Uiso 1 1 calc R . .
H35B H -0.2200 0.2856 0.5924 0.334 Uiso 1 1 calc R . .
H35C H -0.2704 0.2594 0.5925 0.334 Uiso 1 1 calc R . .
C36 C -0.2433(11) 0.3882(18) 0.759(2) 0.353(18) Uiso 1 1 d . . .
H36A H -0.2336 0.3433 0.7928 0.529 Uiso 1 1 calc R . .
H36B H -0.2696 0.4101 0.7787 0.529 Uiso 1 1 calc R . .
H36C H -0.2194 0.4261 0.7644 0.529 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.240(6) 3_545 ?
Cd1 O6 2.241(4) 3 ?
Cd1 O7 2.271(6) . ?
Cd1 O2 2.362(4) . ?
Cd1 O3 2.378(7) 3_545 ?
Cd1 O1 2.472(5) . ?
Cd1 C26 2.688(6) 3_545 ?
Cd2 O5 2.178(4) 5_556 ?
Cd2 O5 2.178(4) 3 ?
Cd2 O2 2.282(4) . ?
Cd2 O2 2.282(4) 7_556 ?
Cd2 O8 2.367(4) 7_556 ?
Cd2 O8 2.367(4) . ?
O1 C25 1.234(7) . ?
O2 C25 1.272(7) . ?
O3 C26 1.174(9) . ?
O3 Cd1 2.378(7) 3_455 ?
O4 C26 1.147(9) . ?
O4 Cd1 2.240(6) 3_455 ?
O5 C27 1.244(7) . ?
O5 Cd2 2.178(4) 3_445 ?
O6 C27 1.247(7) . ?
O6 Cd1 2.241(4) 3_445 ?
O7 C28 1.180(16) . ?
O8 C31 1.203(9) . ?
O9 C34 1.37(3) . ?
N1 C28 1.248(16) . ?
N1 C29 1.49(2) . ?
N1 C30 1.574(18) . ?
N2 C31 1.297(11) . ?
N2 C33 1.428(19) . ?
N2 C32 1.458(16) . ?
N3 C34 1.38(3) . ?
N3 C35 1.50(2) . ?
N3 C36 1.68(3) . ?
C1 C2 1.375(8) . ?
C1 C6 1.405(8) . ?
C1 C25 1.486(7) . ?
C2 C3 1.387(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(8) . ?
C4 C7 1.496(7) . ?
C5 C6 1.382(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.392(7) . ?
C7 C12 1.393(7) . ?
C8 C9 1.396(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(7) . ?
C9 C13 1.482(7) . ?
C10 C11 1.395(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(7) . ?
C11 C19 1.501(7) . ?
C12 H12 0.9300 . ?
C13 C18 1.287(10) . ?
C13 C14 1.341(13) . ?
C14 C15 1.432(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.286(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.292(11) . ?
C16 C26 1.502(8) . ?
C17 C18 1.375(12) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.368(8) . ?
C19 C20 1.378(8) . ?
C20 C21 1.384(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.404(8) . ?
C22 C27 1.503(7) . ?
C23 C24 1.383(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 Cd1 2.688(6) 3_455 ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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 O6 132.7(2) 3_545 3 ?
O4 Cd1 O7 113.6(4) 3_545 . ?
O6 Cd1 O7 83.5(2) 3 . ?
O4 Cd1 O2 121.7(2) 3_545 . ?
O6 Cd1 O2 95.70(15) 3 . ?
O7 Cd1 O2 100.1(2) . . ?
O4 Cd1 O3 50.7(2) 3_545 3_545 ?
O6 Cd1 O3 86.7(2) 3 3_545 ?
O7 Cd1 O3 92.3(4) . 3_545 ?
O2 Cd1 O3 167.6(3) . 3_545 ?
O4 Cd1 O1 78.7(2) 3_545 . ?
O6 Cd1 O1 147.26(17) 3 . ?
O7 Cd1 O1 91.7(2) . . ?
O2 Cd1 O1 53.16(15) . . ?
O3 Cd1 O1 125.9(3) 3_545 . ?
O4 Cd1 C26 24.8(2) 3_545 3_545 ?
O6 Cd1 C26 110.7(2) 3 3_545 ?
O7 Cd1 C26 103.9(3) . 3_545 ?
O2 Cd1 C26 145.85(19) . 3_545 ?
O3 Cd1 C26 25.9(2) 3_545 3_545 ?
O1 Cd1 C26 101.9(2) . 3_545 ?
O5 Cd2 O5 180.0(2) 5_556 3 ?
O5 Cd2 O2 93.98(16) 5_556 . ?
O5 Cd2 O2 86.02(16) 3 . ?
O5 Cd2 O2 86.02(16) 5_556 7_556 ?
O5 Cd2 O2 93.98(16) 3 7_556 ?
O2 Cd2 O2 180.0 . 7_556 ?
O5 Cd2 O8 93.65(15) 5_556 7_556 ?
O5 Cd2 O8 86.35(15) 3 7_556 ?
O2 Cd2 O8 99.09(18) . 7_556 ?
O2 Cd2 O8 80.91(18) 7_556 7_556 ?
O5 Cd2 O8 86.35(15) 5_556 . ?
O5 Cd2 O8 93.65(15) 3 . ?
O2 Cd2 O8 80.91(18) . . ?
O2 Cd2 O8 99.09(18) 7_556 . ?
O8 Cd2 O8 180.0 7_556 . ?
C25 O1 Cd1 91.2(4) . . ?
C25 O2 Cd2 134.3(4) . . ?
C25 O2 Cd1 95.4(3) . . ?
Cd2 O2 Cd1 101.05(15) . . ?
C26 O3 Cd1 91.9(5) . 3_455 ?
C26 O4 Cd1 100.0(5) . 3_455 ?
C27 O5 Cd2 133.6(4) . 3_445 ?
C27 O6 Cd1 129.1(4) . 3_445 ?
C28 O7 Cd1 121.4(8) . . ?
C31 O8 Cd2 127.0(5) . . ?
C28 N1 C29 125.2(19) . . ?
C28 N1 C30 116.2(17) . . ?
C29 N1 C30 113(2) . . ?
C31 N2 C33 121.7(11) . . ?
C31 N2 C32 123.6(14) . . ?
C33 N2 C32 114.7(13) . . ?
C34 N3 C35 131.3(19) . . ?
C34 N3 C36 108.0(18) . . ?
C35 N3 C36 119.8(17) . . ?
C2 C1 C6 119.0(5) . . ?
C2 C1 C25 121.1(5) . . ?
C6 C1 C25 119.8(5) . . ?
C1 C2 C3 121.0(5) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 118.4(5) . . ?
C5 C4 C7 121.9(5) . . ?
C3 C4 C7 119.7(5) . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.4(5) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C8 C7 C12 119.0(5) . . ?
C8 C7 C4 119.5(4) . . ?
C12 C7 C4 121.5(5) . . ?
C7 C8 C9 121.2(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 118.1(5) . . ?
C10 C9 C13 121.5(5) . . ?
C8 C9 C13 120.4(5) . . ?
C9 C10 C11 122.3(5) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 118.4(4) . . ?
C12 C11 C19 122.4(5) . . ?
C10 C11 C19 119.2(4) . . ?
C11 C12 C7 120.9(5) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C18 C13 C14 114.7(8) . . ?
C18 C13 C9 124.8(6) . . ?
C14 C13 C9 120.1(7) . . ?
C13 C14 C15 115.4(10) . . ?
C13 C14 H14 122.3 . . ?
C15 C14 H14 122.3 . . ?
C16 C15 C14 128.0(9) . . ?
C16 C15 H15 116.0 . . ?
C14 C15 H15 116.0 . . ?
C15 C16 C17 112.5(7) . . ?
C15 C16 C26 126.3(7) . . ?
C17 C16 C26 121.2(7) . . ?
C16 C17 C18 121.6(9) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 126.4(8) . . ?
C13 C18 H18 116.8 . . ?
C17 C18 H18 116.8 . . ?
C24 C19 C20 118.5(5) . . ?
C24 C19 C11 121.5(5) . . ?
C20 C19 C11 120.0(5) . . ?
C19 C20 C21 121.3(5) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 118.5(5) . . ?
C21 C22 C27 119.6(5) . . ?
C23 C22 C27 121.9(5) . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C19 C24 C23 121.2(5) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
O1 C25 O2 119.6(5) . . ?
O1 C25 C1 120.7(5) . . ?
O2 C25 C1 119.7(5) . . ?
O4 C26 O3 117.3(7) . . ?
O4 C26 C16 122.7(7) . . ?
O3 C26 C16 119.8(7) . . ?
O4 C26 Cd1 55.2(4) . 3_455 ?
O3 C26 Cd1 62.2(4) . 3_455 ?
C16 C26 Cd1 177.1(6) . 3_455 ?
O5 C27 O6 126.3(5) . . ?
O5 C27 C22 115.6(5) . . ?
O6 C27 C22 118.1(5) . . ?
O7 C28 N1 136.8(19) . . ?
O7 C28 H28 111.6 . . ?
N1 C28 H28 111.6 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C31 N2 125.9(10) . . ?
O8 C31 H31 117.0 . . ?
N2 C31 H31 117.0 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O9 C34 N3 101(2) . . ?
O9 C34 H34 129.3 . . ?
N3 C34 H34 129.3 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.82
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.779
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.131
####################################################################### 
# 
# 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_1-3
_database_code_depnum_ccdc_archive 'CCDC 1865908'
loop_
_audit_author_name
_audit_author_address
'H.H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2018-09-05 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H64 Cd3 N4 O16, 2(O)'
_chemical_formula_sum            'C70 H64 Cd3 N4 O18'
_chemical_formula_weight         1586.48

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           -P

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

_cell_length_a                   9.766(2)
_cell_length_b                   14.548(3)
_cell_length_c                   14.702(3)
_cell_angle_alpha                70.081(3)
_cell_angle_beta                 85.004(4)
_cell_angle_gamma                89.249(3)
_cell_volume                     1956.1(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12340
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      25.17

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_process_details   
'TEXRAY software (Molecular Structure Corporation, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            12340
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.17
_reflns_number_total             6872
_reflns_number_gt                5418
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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)+(0.1197P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6872
_refine_ls_number_parameters     425
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1776
_refine_ls_wR_factor_gt          0.1680
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002

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 0.5000 0.0000 1.0000 0.03228(18) Uani 1 2 d S . .
Cd2 Cd 0.40337(4) -0.10999(3) 0.81875(3) 0.04468(18) Uani 1 1 d . . .
O1 O 0.3643(5) 0.0440(3) 0.7529(3) 0.0595(12) Uani 1 1 d . . .
O2 O 0.3739(4) 0.0893(3) 0.8819(3) 0.0505(10) Uani 1 1 d . . .
O3 O 0.4200(4) 0.8594(2) -0.0182(2) 0.0414(9) Uani 1 1 d . . .
O4 O 0.2186(5) 0.8247(4) -0.0515(3) 0.0646(12) Uani 1 1 d . . .
O5 O -0.4594(5) 0.7556(4) 0.8219(3) 0.0803(16) Uani 1 1 d . . .
O6 O -0.4120(5) 0.8933(3) 0.7053(4) 0.0679(13) Uani 1 1 d . . .
O7 O 0.6632(5) -0.0051(4) 0.8817(3) 0.0711(14) Uani 1 1 d . . .
O8 O 0.2613(6) -0.1564(5) 0.7243(4) 0.0892(17) Uani 1 1 d . . .
O9 O 0.0900(18) 0.4983(13) 0.8611(14) 0.302(7) Uiso 1 1 d . . .
N1 N 0.8568(8) -0.0033(8) 0.7933(7) 0.130(3) Uani 1 1 d . . .
N2 N 0.3363(10) -0.2259(11) 0.6199(9) 0.142(5) Uani 1 1 d . . .
C1 C 0.3191(5) 0.2085(3) 0.7358(3) 0.0344(11) Uani 1 1 d . . .
C2 C 0.3097(5) 0.2332(4) 0.6372(3) 0.0402(12) Uani 1 1 d . . .
H2 H 0.3264 0.1868 0.6072 0.048 Uiso 1 1 calc R . .
C3 C 0.2749(5) 0.3285(4) 0.5830(3) 0.0389(12) Uani 1 1 d . . .
H3 H 0.2712 0.3455 0.5163 0.047 Uiso 1 1 calc R . .
C4 C 0.2458(5) 0.3982(3) 0.6263(3) 0.0306(10) Uani 1 1 d . . .
C5 C 0.2569(5) 0.3719(3) 0.7256(3) 0.0346(11) Uani 1 1 d . . .
H5 H 0.2407 0.4178 0.7562 0.041 Uiso 1 1 calc R . .
C6 C 0.2923(5) 0.2772(3) 0.7793(3) 0.0354(11) Uani 1 1 d . . .
H6 H 0.2978 0.2603 0.8458 0.043 Uiso 1 1 calc R . .
C7 C 0.1900(5) 0.4942(3) 0.5705(3) 0.0304(10) Uani 1 1 d . . .
C8 C 0.2270(5) 0.5389(3) 0.4724(3) 0.0332(11) Uani 1 1 d . . .
H8 H 0.2945 0.5111 0.4418 0.040 Uiso 1 1 calc R . .
C9 C 0.1650(5) 0.6252(3) 0.4181(3) 0.0316(10) Uani 1 1 d . . .
C10 C 0.0668(5) 0.6664(3) 0.4666(3) 0.0371(11) Uani 1 1 d . . .
H10 H 0.0250 0.7239 0.4316 0.045 Uiso 1 1 calc R . .
C11 C 0.0292(5) 0.6244(3) 0.5656(3) 0.0341(11) Uani 1 1 d . . .
C12 C 0.0923(5) 0.5380(3) 0.6165(3) 0.0347(11) Uani 1 1 d . . .
H12 H 0.0686 0.5088 0.6828 0.042 Uiso 1 1 calc R . .
C13 C 0.1997(5) 0.6724(3) 0.3123(3) 0.0320(10) Uani 1 1 d . . .
C14 C 0.3347(5) 0.6861(4) 0.2733(4) 0.0404(12) Uani 1 1 d . . .
H14 H 0.4052 0.6604 0.3127 0.048 Uiso 1 1 calc R . .
C15 C 0.3656(5) 0.7379(4) 0.1756(4) 0.0427(12) Uani 1 1 d . . .
H15 H 0.4571 0.7508 0.1512 0.051 Uiso 1 1 calc R . .
C16 C 0.2637(5) 0.7706(3) 0.1139(3) 0.0355(11) Uani 1 1 d . . .
C17 C 0.1284(5) 0.7553(4) 0.1532(4) 0.0474(14) Uani 1 1 d . . .
H17 H 0.0579 0.7778 0.1129 0.057 Uiso 1 1 calc R . .
C18 C 0.0968(5) 0.7073(4) 0.2511(4) 0.0437(13) Uani 1 1 d . . .
H18 H 0.0053 0.6983 0.2762 0.052 Uiso 1 1 calc R . .
C19 C -0.0753(5) 0.6701(4) 0.6142(3) 0.0370(11) Uani 1 1 d . . .
C2O C -0.0886(7) 0.7713(4) 0.5825(5) 0.0556(16) Uani 1 1 d . . .
C21 C -0.1908(7) 0.8137(4) 0.6274(5) 0.0597(17) Uani 1 1 d . . .
H21 H -0.1984 0.8813 0.6060 0.072 Uiso 1 1 calc R . .
C22 C -0.2782(6) 0.7585(4) 0.7007(4) 0.0490(14) Uani 1 1 d . . .
C23 C -0.2661(6) 0.6572(4) 0.7337(4) 0.0559(16) Uani 1 1 d . . .
H23 H -0.3244 0.6187 0.7857 0.067 Uiso 1 1 calc R . .
C24 C -0.1675(6) 0.6139(4) 0.6892(4) 0.0524(16) Uani 1 1 d . . .
H24 H -0.1629 0.5461 0.7098 0.063 Uiso 1 1 calc R . .
C25 C 0.3557(5) 0.1050(4) 0.7957(4) 0.0399(12) Uani 1 1 d . . .
C26 C 0.3000(6) 0.8226(4) 0.0085(3) 0.0378(11) Uani 1 1 d . . .
C27 C -0.3900(6) 0.8060(5) 0.7463(5) 0.0539(15) Uani 1 1 d . . .
C28 C 0.7784(12) -0.0244(9) 0.8619(8) 0.130(4) Uani 1 1 d . . .
C29 C 0.858(2) -0.092(2) 0.9557(12) 0.39(2) Uani 1 1 d . . .
H29A H 0.7944 -0.1109 1.0129 0.583 Uiso 1 1 calc R . .
H29B H 0.9328 -0.0549 0.9650 0.583 Uiso 1 1 calc R . .
H29C H 0.8925 -0.1493 0.9440 0.583 Uiso 1 1 calc R . .
C30 C 0.9936(12) -0.0285(15) 0.7710(10) 0.224(10) Uani 1 1 d . . .
H30A H 1.0216 0.0065 0.7039 0.336 Uiso 1 1 calc R . .
H30B H 0.9976 -0.0975 0.7829 0.336 Uiso 1 1 calc R . .
H30C H 1.0539 -0.0113 0.8111 0.336 Uiso 1 1 calc R . .
C31 C 0.7832(11) 0.0695(6) 0.7100(6) 0.100(3) Uani 1 1 d . . .
H31A H 0.8443 0.0897 0.6517 0.150 Uiso 1 1 calc R . .
H31B H 0.7565 0.1256 0.7271 0.150 Uiso 1 1 calc R . .
H31C H 0.7029 0.0384 0.6994 0.150 Uiso 1 1 calc R . .
C32 C 0.3007(9) -0.1675(11) 0.6522(9) 0.133(5) Uani 1 1 d D . .
C33 C 0.316(2) -0.0672(14) 0.5640(11) 0.272(14) Uani 1 1 d D . .
H33A H 0.2867 -0.0146 0.5862 0.408 Uiso 1 1 calc R . .
H33B H 0.2599 -0.0698 0.5143 0.408 Uiso 1 1 calc R . .
H33C H 0.4103 -0.0566 0.5381 0.408 Uiso 1 1 calc R . .
C34 C 0.323(2) -0.3262(12) 0.7100(16) 0.269(14) Uani 1 1 d . . .
H34A H 0.3520 -0.3793 0.6884 0.404 Uiso 1 1 calc R . .
H34B H 0.2290 -0.3370 0.7368 0.404 Uiso 1 1 calc R . .
H34C H 0.3800 -0.3226 0.7587 0.404 Uiso 1 1 calc R . .
C35 C 0.3883(15) -0.2473(19) 0.5376(14) 0.267(13) Uani 1 1 d . . .
H35A H 0.4028 -0.3163 0.5551 0.400 Uiso 1 1 calc R . .
H35B H 0.4740 -0.2127 0.5122 0.400 Uiso 1 1 calc R . .
H35C H 0.3238 -0.2274 0.4892 0.400 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.239(3) 2_657 ?
Cd1 O2 2.239(3) . ?
Cd1 O7 2.275(4) . ?
Cd1 O7 2.275(4) 2_657 ?
Cd1 O3 2.306(4) 1_546 ?
Cd1 O3 2.306(4) 2_666 ?
Cd2 O1 2.160(4) . ?
Cd2 O8 2.304(5) . ?
Cd2 O3 2.304(3) 1_546 ?
Cd2 O6 2.337(5) 1_645 ?
Cd2 O5 2.346(4) 1_645 ?
Cd2 O4 2.451(4) 1_546 ?
Cd2 C27 2.674(5) 1_645 ?
Cd2 C26 2.726(5) 1_546 ?
O1 C25 1.249(6) . ?
O2 C25 1.237(6) . ?
O3 C26 1.268(6) . ?
O3 Cd2 2.304(3) 1_564 ?
O3 Cd1 2.306(4) 1_564 ?
O4 C26 1.230(6) . ?
O4 Cd2 2.451(4) 1_564 ?
O5 C27 1.249(8) . ?
O5 Cd2 2.346(4) 1_465 ?
O6 C27 1.232(8) . ?
O6 Cd2 2.337(5) 1_465 ?
O7 C28 1.191(11) . ?
O8 C32 1.157(11) . ?
N1 C28 1.166(12) . ?
N1 C30 1.421(11) . ?
N1 C31 1.546(13) . ?
N2 C32 1.143(14) . ?
N2 C35 1.401(14) . ?
N2 C34 1.599(19) . ?
C1 C6 1.370(7) . ?
C1 C2 1.381(7) . ?
C1 C25 1.519(6) . ?
C2 C3 1.399(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(6) . ?
C4 C7 1.483(6) . ?
C5 C6 1.390(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.381(6) . ?
C7 C12 1.393(6) . ?
C8 C9 1.401(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(6) . ?
C9 C13 1.480(6) . ?
C10 C11 1.390(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(6) . ?
C11 C19 1.473(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(7) . ?
C13 C18 1.382(7) . ?
C14 C15 1.383(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(7) . ?
C16 C26 1.488(6) . ?
C17 C18 1.377(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.389(8) . ?
C19 C2O 1.392(7) . ?
C2O C21 1.400(8) . ?
C21 C22 1.343(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(8) . ?
C22 C27 1.512(7) . ?
C23 C24 1.380(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 Cd2 2.726(5) 1_564 ?
C27 Cd2 2.674(5) 1_465 ?
C28 C29 1.647(18) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.586(15) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O2 180.000(1) 2_657 . ?
O2 Cd1 O7 92.35(16) 2_657 . ?
O2 Cd1 O7 87.65(16) . . ?
O2 Cd1 O7 87.65(16) 2_657 2_657 ?
O2 Cd1 O7 92.35(16) . 2_657 ?
O7 Cd1 O7 180.000(1) . 2_657 ?
O2 Cd1 O3 90.31(14) 2_657 1_546 ?
O2 Cd1 O3 89.69(14) . 1_546 ?
O7 Cd1 O3 83.09(16) . 1_546 ?
O7 Cd1 O3 96.91(16) 2_657 1_546 ?
O2 Cd1 O3 89.69(14) 2_657 2_666 ?
O2 Cd1 O3 90.31(14) . 2_666 ?
O7 Cd1 O3 96.91(16) . 2_666 ?
O7 Cd1 O3 83.09(16) 2_657 2_666 ?
O3 Cd1 O3 180.000(1) 1_546 2_666 ?
O1 Cd2 O8 94.0(2) . . ?
O1 Cd2 O3 107.45(14) . 1_546 ?
O8 Cd2 O3 137.22(18) . 1_546 ?
O1 Cd2 O6 93.38(17) . 1_645 ?
O8 Cd2 O6 88.80(19) . 1_645 ?
O3 Cd2 O6 125.07(16) 1_546 1_645 ?
O1 Cd2 O5 148.53(18) . 1_645 ?
O8 Cd2 O5 88.2(2) . 1_645 ?
O3 Cd2 O5 91.42(14) 1_546 1_645 ?
O6 Cd2 O5 55.24(17) 1_645 1_645 ?
O1 Cd2 O4 106.22(17) . 1_546 ?
O8 Cd2 O4 84.64(18) . 1_546 ?
O3 Cd2 O4 54.30(14) 1_546 1_546 ?
O6 Cd2 O4 159.69(18) 1_645 1_546 ?
O5 Cd2 O4 105.24(17) 1_645 1_546 ?
O1 Cd2 C27 120.78(19) . 1_645 ?
O8 Cd2 C27 87.96(19) . 1_645 ?
O3 Cd2 C27 110.18(16) 1_546 1_645 ?
O6 Cd2 C27 27.42(18) 1_645 1_645 ?
O5 Cd2 C27 27.83(18) 1_645 1_645 ?
O4 Cd2 C27 132.8(2) 1_546 1_645 ?
O1 Cd2 C26 110.82(15) . 1_546 ?
O8 Cd2 C26 110.27(19) . 1_546 ?
O3 Cd2 C26 27.60(14) 1_546 1_546 ?
O6 Cd2 C26 147.24(17) 1_645 1_546 ?
O5 Cd2 C26 97.63(15) 1_645 1_546 ?
O4 Cd2 C26 26.82(15) 1_546 1_546 ?
C27 Cd2 C26 123.67(18) 1_645 1_546 ?
C25 O1 Cd2 125.7(3) . . ?
C25 O2 Cd1 141.8(3) . . ?
C26 O3 Cd2 95.1(3) . 1_564 ?
C26 O3 Cd1 126.0(3) . 1_564 ?
Cd2 O3 Cd1 108.12(13) 1_564 1_564 ?
C26 O4 Cd2 89.2(3) . 1_564 ?
C27 O5 Cd2 90.9(3) . 1_465 ?
C27 O6 Cd2 91.7(4) . 1_465 ?
C28 O7 Cd1 147.1(7) . . ?
C32 O8 Cd2 122.9(6) . . ?
C28 N1 C30 136.2(13) . . ?
C28 N1 C31 106.3(9) . . ?
C30 N1 C31 117.4(10) . . ?
C32 N2 C35 147.5(19) . . ?
C32 N2 C34 104.6(14) . . ?
C35 N2 C34 107.9(16) . . ?
C6 C1 C2 119.6(4) . . ?
C6 C1 C25 120.5(4) . . ?
C2 C1 C25 119.9(4) . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.1(4) . . ?
C3 C4 C7 120.6(4) . . ?
C5 C4 C7 121.0(4) . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C1 C6 C5 121.1(4) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C12 119.0(4) . . ?
C8 C7 C4 121.6(4) . . ?
C12 C7 C4 119.3(4) . . ?
C7 C8 C9 121.4(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 C13 119.9(4) . . ?
C8 C9 C13 122.3(4) . . ?
C11 C10 C9 122.2(4) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 117.9(4) . . ?
C10 C11 C19 120.6(4) . . ?
C12 C11 C19 121.5(4) . . ?
C11 C12 C7 121.6(4) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C14 C13 C18 118.6(4) . . ?
C14 C13 C9 121.0(4) . . ?
C18 C13 C9 120.3(4) . . ?
C13 C14 C15 120.2(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 121.3(5) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 118.1(4) . . ?
C15 C16 C26 120.2(5) . . ?
C17 C16 C26 121.7(5) . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 120.7(5) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C24 C19 C2O 118.1(5) . . ?
C24 C19 C11 121.3(4) . . ?
C2O C19 C11 120.6(5) . . ?
C19 C2O C21 120.0(6) . . ?
C22 C21 C2O 121.3(6) . . ?
C22 C21 H21 119.4 . . ?
C2O C21 H21 119.4 . . ?
C21 C22 C23 119.5(5) . . ?
C21 C22 C27 120.2(5) . . ?
C23 C22 C27 120.3(6) . . ?
C24 C23 C22 120.1(6) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 121.0(5) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
O2 C25 O1 126.4(4) . . ?
O2 C25 C1 117.0(5) . . ?
O1 C25 C1 116.6(4) . . ?
O4 C26 O3 121.0(5) . . ?
O4 C26 C16 120.8(5) . . ?
O3 C26 C16 118.1(5) . . ?
O4 C26 Cd2 64.0(3) . 1_564 ?
O3 C26 Cd2 57.3(2) . 1_564 ?
C16 C26 Cd2 168.8(3) . 1_564 ?
O6 C27 O5 122.1(5) . . ?
O6 C27 C22 118.2(6) . . ?
O5 C27 C22 119.6(5) . . ?
O6 C27 Cd2 60.9(3) . 1_465 ?
O5 C27 Cd2 61.3(3) . 1_465 ?
C22 C27 Cd2 176.7(4) . 1_465 ?
N1 C28 O7 137.2(13) . . ?
N1 C28 C29 108.2(12) . . ?
O7 C28 C29 114.4(10) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 O8 142.7(16) . . ?
N2 C32 C33 105.1(14) . . ?
O8 C32 C33 112.1(14) . . ?
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 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 H35A 109.5 . . ?
N2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Cd2 O1 C25 144.0(5) . . . . ?
O3 Cd2 O1 C25 1.5(5) 1_546 . . . ?
O6 Cd2 O1 C25 -127.0(5) 1_645 . . . ?
O5 Cd2 O1 C25 -122.8(5) 1_645 . . . ?
O4 Cd2 O1 C25 58.4(5) 1_546 . . . ?
C27 Cd2 O1 C25 -126.0(5) 1_645 . . . ?
C26 Cd2 O1 C25 30.5(5) 1_546 . . . ?
O2 Cd1 O2 C25 -99(100) 2_657 . . . ?
O7 Cd1 O2 C25 25.8(6) . . . . ?
O7 Cd1 O2 C25 -154.2(6) 2_657 . . . ?
O3 Cd1 O2 C25 -57.3(6) 1_546 . . . ?
O3 Cd1 O2 C25 122.7(6) 2_666 . . . ?
O2 Cd1 O7 C28 -12.1(13) 2_657 . . . ?
O2 Cd1 O7 C28 167.9(13) . . . . ?
O7 Cd1 O7 C28 162(100) 2_657 . . . ?
O3 Cd1 O7 C28 -102.1(13) 1_546 . . . ?
O3 Cd1 O7 C28 77.9(13) 2_666 . . . ?
O1 Cd2 O8 C32 93.5(10) . . . . ?
O3 Cd2 O8 C32 -145.3(10) 1_546 . . . ?
O6 Cd2 O8 C32 0.2(10) 1_645 . . . ?
O5 Cd2 O8 C32 -55.1(10) 1_645 . . . ?
O4 Cd2 O8 C32 -160.6(10) 1_546 . . . ?
C27 Cd2 O8 C32 -27.3(10) 1_645 . . . ?
C26 Cd2 O8 C32 -152.6(10) 1_546 . . . ?
C6 C1 C2 C3 0.9(8) . . . . ?
C25 C1 C2 C3 179.5(5) . . . . ?
C1 C2 C3 C4 -1.8(8) . . . . ?
C2 C3 C4 C5 2.3(8) . . . . ?
C2 C3 C4 C7 -171.2(5) . . . . ?
C3 C4 C5 C6 -1.9(7) . . . . ?
C7 C4 C5 C6 171.6(5) . . . . ?
C2 C1 C6 C5 -0.6(8) . . . . ?
C25 C1 C6 C5 -179.2(5) . . . . ?
C4 C5 C6 C1 1.1(8) . . . . ?
C3 C4 C7 C8 -33.5(7) . . . . ?
C5 C4 C7 C8 153.2(5) . . . . ?
C3 C4 C7 C12 143.0(5) . . . . ?
C5 C4 C7 C12 -30.3(7) . . . . ?
C12 C7 C8 C9 -2.2(8) . . . . ?
C4 C7 C8 C9 174.3(5) . . . . ?
C7 C8 C9 C10 1.7(8) . . . . ?
C7 C8 C9 C13 -177.8(5) . . . . ?
C8 C9 C10 C11 -0.3(8) . . . . ?
C13 C9 C10 C11 179.2(5) . . . . ?
C9 C10 C11 C12 -0.5(8) . . . . ?
C9 C10 C11 C19 -179.9(5) . . . . ?
C10 C11 C12 C7 -0.1(8) . . . . ?
C19 C11 C12 C7 179.3(5) . . . . ?
C8 C7 C12 C11 1.4(8) . . . . ?
C4 C7 C12 C11 -175.2(5) . . . . ?
C10 C9 C13 C14 133.9(5) . . . . ?
C8 C9 C13 C14 -46.6(7) . . . . ?
C10 C9 C13 C18 -43.5(7) . . . . ?
C8 C9 C13 C18 136.0(5) . . . . ?
C18 C13 C14 C15 3.1(8) . . . . ?
C9 C13 C14 C15 -174.4(5) . . . . ?
C13 C14 C15 C16 -4.8(8) . . . . ?
C14 C15 C16 C17 3.7(8) . . . . ?
C14 C15 C16 C26 -177.5(5) . . . . ?
C15 C16 C17 C18 -1.0(9) . . . . ?
C26 C16 C17 C18 -179.8(5) . . . . ?
C16 C17 C18 C13 -0.6(9) . . . . ?
C14 C13 C18 C17 -0.4(8) . . . . ?
C9 C13 C18 C17 177.0(5) . . . . ?
C10 C11 C19 C24 144.2(6) . . . . ?
C12 C11 C19 C24 -35.2(8) . . . . ?
C10 C11 C19 C2O -32.5(8) . . . . ?
C12 C11 C19 C2O 148.1(6) . . . . ?
C24 C19 C2O C21 1.4(9) . . . . ?
C11 C19 C2O C21 178.1(6) . . . . ?
C19 C2O C21 C22 -0.5(11) . . . . ?
C2O C21 C22 C23 0.8(11) . . . . ?
C2O C21 C22 C27 -178.5(6) . . . . ?
C21 C22 C23 C24 -2.0(10) . . . . ?
C27 C22 C23 C24 177.3(6) . . . . ?
C22 C23 C24 C19 2.9(10) . . . . ?
C2O C19 C24 C23 -2.6(9) . . . . ?
C11 C19 C24 C23 -179.3(5) . . . . ?
Cd1 O2 C25 O1 34.3(10) . . . . ?
Cd1 O2 C25 C1 -145.7(4) . . . . ?
Cd2 O1 C25 O2 3.5(8) . . . . ?
Cd2 O1 C25 C1 -176.5(3) . . . . ?
C6 C1 C25 O2 -7.3(7) . . . . ?
C2 C1 C25 O2 174.1(5) . . . . ?
C6 C1 C25 O1 172.6(5) . . . . ?
C2 C1 C25 O1 -5.9(7) . . . . ?
Cd2 O4 C26 O3 7.0(5) 1_564 . . . ?
Cd2 O4 C26 C16 -168.5(4) 1_564 . . . ?
Cd2 O3 C26 O4 -7.5(5) 1_564 . . . ?
Cd1 O3 C26 O4 109.2(5) 1_564 . . . ?
Cd2 O3 C26 C16 168.2(4) 1_564 . . . ?
Cd1 O3 C26 C16 -75.1(5) 1_564 . . . ?
Cd1 O3 C26 Cd2 116.8(3) 1_564 . . 1_564 ?
C15 C16 C26 O4 156.4(5) . . . . ?
C17 C16 C26 O4 -24.8(8) . . . . ?
C15 C16 C26 O3 -19.3(7) . . . . ?
C17 C16 C26 O3 159.5(5) . . . . ?
C15 C16 C26 Cd2 44(2) . . . 1_564 ?
C17 C16 C26 Cd2 -137.6(18) . . . 1_564 ?
Cd2 O6 C27 O5 -1.5(7) 1_465 . . . ?
Cd2 O6 C27 C22 176.4(5) 1_465 . . . ?
Cd2 O5 C27 O6 1.5(7) 1_465 . . . ?
Cd2 O5 C27 C22 -176.4(5) 1_465 . . . ?
C21 C22 C27 O6 11.1(10) . . . . ?
C23 C22 C27 O6 -168.2(6) . . . . ?
C21 C22 C27 O5 -171.0(6) . . . . ?
C23 C22 C27 O5 9.7(9) . . . . ?
C21 C22 C27 Cd2 84(9) . . . 1_465 ?
C23 C22 C27 Cd2 -95(9) . . . 1_465 ?
C30 N1 C28 O7 -178.8(17) . . . . ?
C31 N1 C28 O7 0(2) . . . . ?
C30 N1 C28 C29 7(3) . . . . ?
C31 N1 C28 C29 -173.5(15) . . . . ?
Cd1 O7 C28 N1 -158.9(11) . . . . ?
Cd1 O7 C28 C29 15(2) . . . . ?
C35 N2 C32 O8 -177.1(16) . . . . ?
C34 N2 C32 O8 1(2) . . . . ?
C35 N2 C32 C33 1(2) . . . . ?
C34 N2 C32 C33 179.0(11) . . . . ?
Cd2 O8 C32 N2 96.5(18) . . . . ?
Cd2 O8 C32 C33 -81.6(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.17
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.148
####################################################################### 
# 
# 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_1-2
_database_code_depnum_ccdc_archive 'CCDC 1865454'
loop_
_audit_author_name
_audit_author_address
'H.H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2018-09-03 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H66 Cd3 N4 O16, 2(C4 H9 N O)'
_chemical_formula_sum            'C78 H84 Cd3 N6 O18'
_chemical_formula_weight         1730.74

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           -P

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

_cell_length_a                   9.6181(11)
_cell_length_b                   14.5436(16)
_cell_length_c                   14.7499(16)
_cell_angle_alpha                70.015(2)
_cell_angle_beta                 85.621(2)
_cell_angle_gamma                89.318(2)
_cell_volume                     1933.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11980
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      125.02

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_process_details   
'TEXRAY software (Molecular Structure Corporation, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            11980
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6648
_reflns_number_gt                5455
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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)+(0.0720P)²+10.9289P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6648
_refine_ls_number_parameters     460
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1498
_refine_ls_wR_factor_gt          0.1385
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.006
_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 0.40159(5) 0.38849(3) 0.32122(3) 0.02754(16) Uani 1 1 d . . .
Cd2 Cd 0.5000 0.5000 0.5000 0.02130(16) Uani 1 2 d S . .
O1 O 0.4231(4) 0.3580(3) 0.4830(3) 0.0263(9) Uani 1 1 d . . .
O2 O 0.2131(5) 0.3287(3) 0.4496(3) 0.0380(11) Uani 1 1 d . . .
O3 O -0.4169(5) 0.3930(3) 1.2055(4) 0.0432(12) Uani 1 1 d . . .
O4 O -0.4584(5) 0.2540(4) 1.3238(3) 0.0488(13) Uani 1 1 d . . .
O5 O 0.3620(5) -0.4571(3) 1.2511(3) 0.0371(11) Uani 1 1 d . . .
O6 O 0.3664(4) -0.4145(3) 1.3825(3) 0.0326(10) Uani 1 1 d . . .
O7 O 0.6612(5) 0.4964(4) 0.3811(3) 0.0471(13) Uani 1 1 d . . .
O8 O 0.2569(5) 0.3371(4) 0.2300(4) 0.0521(13) Uani 1 1 d . . .
O9 O 0.0858(9) 0.9820(7) 0.3598(5) 0.098(2) Uani 1 1 d . . .
N1 N 0.8537(8) 0.5005(8) 0.2869(6) 0.087(3) Uani 1 1 d . . .
N2 N 0.3351(8) 0.2635(9) 0.1284(8) 0.092(3) Uani 1 1 d . . .
N3 N 0.248(3) 1.0023(17) 0.4646(13) 0.664(13) Uani 1 1 d D . .
C1 C 0.2634(6) 0.2722(4) 0.6147(4) 0.0246(12) Uani 1 1 d . . .
C2 C 0.1256(6) 0.2575(5) 0.6527(4) 0.0312(13) Uani 1 1 d . . .
H2 H 0.0537 0.2790 0.6120 0.037 Uiso 1 1 calc R . .
C3 C 0.0949(6) 0.2108(4) 0.7510(4) 0.0302(13) Uani 1 1 d . . .
H3 H 0.0025 0.2036 0.7762 0.036 Uiso 1 1 calc R . .
C4 C 0.2005(6) 0.1745(4) 0.8126(4) 0.0212(11) Uani 1 1 d . . .
C5 C 0.3376(6) 0.1863(4) 0.7730(4) 0.0278(12) Uani 1 1 d . . .
H5 H 0.4098 0.1607 0.8123 0.033 Uiso 1 1 calc R . .
C6 C 0.3672(6) 0.2360(4) 0.6753(4) 0.0286(13) Uani 1 1 d . . .
H6 H 0.4597 0.2450 0.6502 0.034 Uiso 1 1 calc R . .
C7 C 0.1654(6) 0.1265(4) 0.9183(4) 0.0215(11) Uani 1 1 d . . .
C8 C 0.0662(6) 0.1679(4) 0.9652(4) 0.0234(12) Uani 1 1 d . . .
H8 H 0.0232 0.2253 0.9299 0.028 Uiso 1 1 calc R . .
C9 C 0.0297(6) 0.1256(4) 1.0633(4) 0.0219(11) Uani 1 1 d . . .
C10 C 0.0925(6) 0.0383(4) 1.1149(4) 0.0218(11) Uani 1 1 d . . .
H10 H 0.0679 0.0088 1.1807 0.026 Uiso 1 1 calc R . .
C11 C 0.1912(6) -0.0052(4) 1.0692(4) 0.0203(11) Uani 1 1 d . . .
C12 C 0.2293(6) 0.0407(4) 0.9709(4) 0.0213(11) Uani 1 1 d . . .
H12 H 0.2980 0.0136 0.9403 0.026 Uiso 1 1 calc R . .
C13 C -0.0762(6) 0.1709(4) 1.1125(4) 0.0239(12) Uani 1 1 d . . .
C14 C -0.0907(7) 0.2720(4) 1.0820(5) 0.0349(15) Uani 1 1 d . . .
H14 H -0.0306 0.3117 1.0319 0.042 Uiso 1 1 calc R . .
C15 C -0.1932(7) 0.3145(4) 1.1253(5) 0.0374(15) Uani 1 1 d . . .
H15 H -0.2022 0.3822 1.1030 0.045 Uiso 1 1 calc R . .
C16 C -0.2818(6) 0.2579(4) 1.2008(4) 0.0295(13) Uani 1 1 d . . .
C17 C -0.2689(7) 0.1565(5) 1.2322(4) 0.0349(15) Uani 1 1 d . . .
H17 H -0.3286 0.1172 1.2829 0.042 Uiso 1 1 calc R . .
C18 C -0.1678(7) 0.1140(4) 1.1881(4) 0.0324(14) Uani 1 1 d . . .
H18 H -0.1608 0.0462 1.2093 0.039 Uiso 1 1 calc R . .
C19 C 0.2466(5) -0.1022(4) 1.1257(4) 0.0210(11) Uani 1 1 d . . .
C20 C 0.2549(5) -0.1296(4) 1.2249(4) 0.0220(11) Uani 1 1 d . . .
H20 H 0.2372 -0.0839 1.2555 0.026 Uiso 1 1 calc R . .
C21 C 0.2892(6) -0.2242(4) 1.2789(4) 0.0238(12) Uani 1 1 d . . .
H21 H 0.2936 -0.2414 1.3454 0.029 Uiso 1 1 calc R . .
C22 C 0.3169(6) -0.2931(4) 1.2352(4) 0.0230(12) Uani 1 1 d . . .
C23 C 0.3122(6) -0.2659(4) 1.1358(4) 0.0251(12) Uani 1 1 d . . .
H23 H 0.3316 -0.3115 1.1054 0.030 Uiso 1 1 calc R . .
C24 C 0.2789(6) -0.1717(4) 1.0818(4) 0.0238(12) Uani 1 1 d . . .
H24 H 0.2779 -0.1542 1.0150 0.029 Uiso 1 1 calc R . .
C25 C 0.2989(6) 0.3235(4) 0.5093(4) 0.0252(12) Uani 1 1 d . . .
C26 C -0.3927(7) 0.3045(5) 1.2465(4) 0.0321(14) Uani 1 1 d . . .
C27 C 0.3522(6) -0.3964(4) 1.2949(4) 0.0248(12) Uani 1 1 d . . .
C28 C 0.7815(13) 0.4736(11) 0.3663(8) 0.111(5) Uani 1 1 d . . .
C29 C 0.838(3) 0.3824(19) 0.4442(19) 0.222(11) Uani 1 1 d U . .
H29A H 0.9315 0.3701 0.4238 0.334 Uiso 1 1 calc R . .
H29B H 0.7797 0.3266 0.4526 0.334 Uiso 1 1 calc R . .
H29C H 0.8381 0.3941 0.5044 0.334 Uiso 1 1 calc R . .
C30 C 0.7839(10) 0.5693(6) 0.2054(6) 0.061(2) Uani 1 1 d . . .
H30A H 0.8463 0.5871 0.1479 0.091 Uiso 1 1 calc R . .
H30B H 0.7584 0.6269 0.2201 0.091 Uiso 1 1 calc R . .
H30C H 0.7017 0.5385 0.1951 0.091 Uiso 1 1 calc R . .
C31 C 0.9950(13) 0.4758(18) 0.2647(10) 0.194(11) Uani 1 1 d . . .
H31A H 1.0217 0.5097 0.1975 0.291 Uiso 1 1 calc R . .
H31B H 1.0007 0.4065 0.2781 0.291 Uiso 1 1 calc R . .
H31C H 1.0566 0.4949 0.3036 0.291 Uiso 1 1 calc R . .
C32 C 0.3006(9) 0.3334(9) 0.1537(8) 0.072(3) Uani 1 1 d . . .
C33 C 0.3124(15) 0.4343(10) 0.0673(8) 0.111(5) Uani 1 1 d . . .
H33A H 0.3483 0.4237 0.0092 0.166 Uiso 1 1 calc R . .
H33B H 0.3743 0.4777 0.0821 0.166 Uiso 1 1 calc R . .
H33C H 0.2219 0.4630 0.0582 0.166 Uiso 1 1 calc R . .
C34 C 0.3912(13) 0.2553(14) 0.0394(11) 0.140(7) Uani 1 1 d . . .
H34A H 0.4057 0.1876 0.0476 0.210 Uiso 1 1 calc R . .
H34B H 0.4786 0.2903 0.0200 0.210 Uiso 1 1 calc R . .
H34C H 0.3272 0.2823 -0.0095 0.210 Uiso 1 1 calc R . .
C35 C 0.3216(17) 0.1663(9) 0.2132(12) 0.127(6) Uani 1 1 d . . .
H35A H 0.3497 0.1137 0.1908 0.190 Uiso 1 1 calc R . .
H35B H 0.2263 0.1560 0.2396 0.190 Uiso 1 1 calc R . .
H35C H 0.3802 0.1684 0.2623 0.190 Uiso 1 1 calc R . .
C36 C 0.1277(18) 1.0453(14) 0.4068(14) 0.140(6) Uiso 1 1 d D . .
C37 C 0.049(2) 1.1370(13) 0.4025(14) 0.185(10) Uani 1 1 d D . .
H37A H -0.0297 1.1426 0.3645 0.278 Uiso 1 1 calc R . .
H37B H 0.1091 1.1931 0.3734 0.278 Uiso 1 1 calc R . .
H37C H 0.0164 1.1336 0.4668 0.278 Uiso 1 1 calc R . .
C38 C 0.288(3) 1.0710(18) 0.5147(18) 0.225(11) Uiso 1 1 d D . .
H38A H 0.3638 1.0437 0.5540 0.338 Uiso 1 1 calc R . .
H38B H 0.2099 1.0803 0.5548 0.338 Uiso 1 1 calc R . .
H38C H 0.3172 1.1328 0.4672 0.338 Uiso 1 1 calc R . .
C39 C 0.255(4) 0.897(2) 0.478(3) 0.38(2) Uiso 1 1 d D . .
H39A H 0.1684 0.8656 0.5088 0.569 Uiso 1 1 calc R . .
H39B H 0.3293 0.8687 0.5188 0.569 Uiso 1 1 calc R . .
H39C H 0.2733 0.8890 0.4168 0.569 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.171(4) 1_564 ?
Cd1 O1 2.299(4) . ?
Cd1 O8 2.303(5) . ?
Cd1 O3 2.332(4) 1_654 ?
Cd1 O4 2.353(4) 1_654 ?
Cd1 O2 2.453(4) . ?
Cd1 C26 2.674(6) 1_654 ?
Cd1 C25 2.715(5) . ?
Cd2 O6 2.243(4) 2_657 ?
Cd2 O6 2.243(4) 1_564 ?
Cd2 O7 2.264(4) 2_666 ?
Cd2 O7 2.264(4) . ?
Cd2 O1 2.301(4) . ?
Cd2 O1 2.301(4) 2_666 ?
O1 C25 1.280(7) . ?
O2 C25 1.235(7) . ?
O3 C26 1.248(8) . ?
O3 Cd1 2.332(4) 1_456 ?
O4 C26 1.251(8) . ?
O4 Cd1 2.353(4) 1_456 ?
O5 C27 1.258(7) . ?
O5 Cd1 2.171(4) 1_546 ?
O6 C27 1.245(7) . ?
O6 Cd2 2.243(4) 1_546 ?
O7 C28 1.224(11) . ?
O8 C32 1.190(10) . ?
O9 C36 1.41(2) . ?
N1 C28 1.255(12) . ?
N1 C31 1.444(12) . ?
N1 C30 1.478(12) . ?
N2 C32 1.231(13) . ?
N2 C34 1.424(13) . ?
N2 C35 1.533(17) . ?
N3 C39 1.473(19) . ?
N3 C36 1.488(17) . ?
N3 C38 1.501(18) . ?
C1 C6 1.370(8) . ?
C1 C2 1.389(8) . ?
C1 C25 1.491(7) . ?
C2 C3 1.384(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(8) . ?
C4 C7 1.488(7) . ?
C5 C6 1.381(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.386(7) . ?
C7 C12 1.389(8) . ?
C8 C9 1.385(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(7) . ?
C9 C13 1.482(7) . ?
C10 C11 1.391(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(7) . ?
C11 C19 1.487(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(8) . ?
C13 C18 1.393(8) . ?
C14 C15 1.386(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(9) . ?
C16 C26 1.496(8) . ?
C17 C18 1.383(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.387(8) . ?
C19 C24 1.396(7) . ?
C20 C21 1.384(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(8) . ?
C22 C27 1.509(7) . ?
C23 C24 1.377(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 Cd1 2.674(6) 1_456 ?
C28 C29 1.55(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.579(16) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.511(16) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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 O1 109.08(15) 1_564 . ?
O5 Cd1 O8 94.71(19) 1_564 . ?
O1 Cd1 O8 136.54(16) . . ?
O5 Cd1 O3 91.46(16) 1_564 1_654 ?
O1 Cd1 O3 125.97(17) . 1_654 ?
O8 Cd1 O3 87.75(18) . 1_654 ?
O5 Cd1 O4 147.09(16) 1_564 1_654 ?
O1 Cd1 O4 91.41(15) . 1_654 ?
O8 Cd1 O4 86.8(2) . 1_654 ?
O3 Cd1 O4 55.70(16) 1_654 1_654 ?
O5 Cd1 O2 105.43(16) 1_564 . ?
O1 Cd1 O2 54.92(14) . . ?
O8 Cd1 O2 84.34(16) . . ?
O3 Cd1 O2 161.84(16) 1_654 . ?
O4 Cd1 O2 107.42(16) 1_654 . ?
O5 Cd1 C26 119.26(18) 1_564 1_654 ?
O1 Cd1 C26 110.76(16) . 1_654 ?
O8 Cd1 C26 86.27(18) . 1_654 ?
O3 Cd1 C26 27.80(18) 1_654 1_654 ?
O4 Cd1 C26 27.91(18) 1_654 1_654 ?
O2 Cd1 C26 134.90(18) . 1_654 ?
O5 Cd1 C25 111.66(16) 1_564 . ?
O1 Cd1 C25 28.04(16) . . ?
O8 Cd1 C25 109.57(18) . . ?
O3 Cd1 C25 149.03(18) 1_654 . ?
O4 Cd1 C25 98.60(16) 1_654 . ?
O2 Cd1 C25 27.04(16) . . ?
C26 Cd1 C25 125.00(18) 1_654 . ?
O6 Cd2 O6 180.000(1) 2_657 1_564 ?
O6 Cd2 O7 87.10(16) 2_657 2_666 ?
O6 Cd2 O7 92.90(16) 1_564 2_666 ?
O6 Cd2 O7 92.90(16) 2_657 . ?
O6 Cd2 O7 87.10(16) 1_564 . ?
O7 Cd2 O7 180.000(1) 2_666 . ?
O6 Cd2 O1 90.86(15) 2_657 . ?
O6 Cd2 O1 89.14(15) 1_564 . ?
O7 Cd2 O1 97.41(17) 2_666 . ?
O7 Cd2 O1 82.59(17) . . ?
O6 Cd2 O1 89.14(15) 2_657 2_666 ?
O6 Cd2 O1 90.86(15) 1_564 2_666 ?
O7 Cd2 O1 82.59(17) 2_666 2_666 ?
O7 Cd2 O1 97.41(17) . 2_666 ?
O1 Cd2 O1 180.000(1) . 2_666 ?
C25 O1 Cd1 94.4(3) . . ?
C25 O1 Cd2 123.5(3) . . ?
Cd1 O1 Cd2 107.86(15) . . ?
C25 O2 Cd1 88.4(3) . . ?
C26 O3 Cd1 91.5(4) . 1_456 ?
C26 O4 Cd1 90.4(4) . 1_456 ?
C27 O5 Cd1 123.7(4) . 1_546 ?
C27 O6 Cd2 141.2(4) . 1_546 ?
C28 O7 Cd2 142.9(7) . . ?
C32 O8 Cd1 119.7(5) . . ?
C28 N1 C31 129.5(11) . . ?
C28 N1 C30 114.7(8) . . ?
C31 N1 C30 115.8(9) . . ?
C32 N2 C34 133.5(14) . . ?
C32 N2 C35 111.9(11) . . ?
C34 N2 C35 114.5(12) . . ?
C39 N3 C36 109(2) . . ?
C39 N3 C38 139(2) . . ?
C36 N3 C38 108(2) . . ?
C6 C1 C2 118.9(5) . . ?
C6 C1 C25 120.1(5) . . ?
C2 C1 C25 121.0(5) . . ?
C3 C2 C1 120.1(6) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.3(5) . . ?
C5 C4 C7 121.7(5) . . ?
C3 C4 C7 120.0(5) . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C1 C6 C5 121.5(5) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C12 119.3(5) . . ?
C8 C7 C4 119.3(5) . . ?
C12 C7 C4 121.4(5) . . ?
C9 C8 C7 121.3(5) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 118.8(5) . . ?
C8 C9 C13 120.7(5) . . ?
C10 C9 C13 120.5(5) . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.0(5) . . ?
C10 C11 C19 118.7(5) . . ?
C12 C11 C19 122.1(5) . . ?
C7 C12 C11 120.6(5) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C18 117.8(5) . . ?
C14 C13 C9 120.9(5) . . ?
C18 C13 C9 121.3(5) . . ?
C15 C14 C13 121.0(6) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.8(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 118.9(5) . . ?
C15 C16 C26 120.4(5) . . ?
C17 C16 C26 120.7(5) . . ?
C18 C17 C16 120.2(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 121.2(5) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C20 C19 C24 118.0(5) . . ?
C20 C19 C11 121.1(5) . . ?
C24 C19 C11 120.6(5) . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.7(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 118.9(5) . . ?
C21 C22 C27 120.3(5) . . ?
C23 C22 C27 120.8(5) . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 121.0(5) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
O2 C25 O1 121.6(5) . . ?
O2 C25 C1 120.9(5) . . ?
O1 C25 C1 117.4(5) . . ?
O2 C25 Cd1 64.6(3) . . ?
O1 C25 Cd1 57.6(3) . . ?
C1 C25 Cd1 168.6(4) . . ?
O3 C26 O4 122.3(5) . . ?
O3 C26 C16 118.4(6) . . ?
O4 C26 C16 119.3(5) . . ?
O3 C26 Cd1 60.7(3) . 1_456 ?
O4 C26 Cd1 61.7(3) . 1_456 ?
C16 C26 Cd1 177.2(4) . 1_456 ?
O6 C27 O5 126.0(5) . . ?
O6 C27 C22 117.8(5) . . ?
O5 C27 C22 116.2(5) . . ?
O7 C28 N1 126.8(11) . . ?
O7 C28 C29 116.9(13) . . ?
N1 C28 C29 114.2(13) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 N2 131.3(12) . . ?
O8 C32 C33 115.8(10) . . ?
N2 C32 C33 112.9(10) . . ?
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 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 H35A 109.5 . . ?
N2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O9 C36 N3 109.4(16) . . ?
O9 C36 C37 122.1(15) . . ?
N3 C36 C37 128(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 H38A 109.5 . . ?
N3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Cd1 O1 C25 100.4(3) 1_564 . . . ?
O8 Cd1 O1 C25 -19.0(4) . . . . ?
O3 Cd1 O1 C25 -153.0(3) 1_654 . . . ?
O4 Cd1 O1 C25 -105.8(3) 1_654 . . . ?
O2 Cd1 O1 C25 4.6(3) . . . . ?
C26 Cd1 O1 C25 -126.4(3) 1_654 . . . ?
O5 Cd1 O1 Cd2 -26.9(2) 1_564 . . . ?
O8 Cd1 O1 Cd2 -146.4(2) . . . . ?
O3 Cd1 O1 Cd2 79.6(2) 1_654 . . . ?
O4 Cd1 O1 Cd2 126.86(19) 1_654 . . . ?
O2 Cd1 O1 Cd2 -122.7(2) . . . . ?
C26 Cd1 O1 Cd2 106.3(2) 1_654 . . . ?
C25 Cd1 O1 Cd2 -127.4(4) . . . . ?
O6 Cd2 O1 C25 109.2(4) 2_657 . . . ?
O6 Cd2 O1 C25 -70.8(4) 1_564 . . . ?
O7 Cd2 O1 C25 22.1(4) 2_666 . . . ?
O7 Cd2 O1 C25 -157.9(4) . . . . ?
O1 Cd2 O1 C25 -64(100) 2_666 . . . ?
O6 Cd2 O1 Cd1 -142.70(17) 2_657 . . . ?
O6 Cd2 O1 Cd1 37.30(17) 1_564 . . . ?
O7 Cd2 O1 Cd1 130.11(17) 2_666 . . . ?
O7 Cd2 O1 Cd1 -49.89(17) . . . . ?
O1 Cd2 O1 Cd1 44(100) 2_666 . . . ?
O5 Cd1 O2 C25 -107.5(4) 1_564 . . . ?
O1 Cd1 O2 C25 -4.8(3) . . . . ?
O8 Cd1 O2 C25 159.1(4) . . . . ?
O3 Cd1 O2 C25 94.5(6) 1_654 . . . ?
O4 Cd1 O2 C25 74.3(4) 1_654 . . . ?
C26 Cd1 O2 C25 80.1(4) 1_654 . . . ?
O6 Cd2 O7 C28 -8.3(15) 2_657 . . . ?
O6 Cd2 O7 C28 171.7(15) 1_564 . . . ?
O7 Cd2 O7 C28 106(100) 2_666 . . . ?
O1 Cd2 O7 C28 -98.7(15) . . . . ?
O1 Cd2 O7 C28 81.3(15) 2_666 . . . ?
O5 Cd1 O8 C32 86.0(8) 1_564 . . . ?
O1 Cd1 O8 C32 -149.6(7) . . . . ?
O3 Cd1 O8 C32 -5.2(8) 1_654 . . . ?
O4 Cd1 O8 C32 -61.0(8) 1_654 . . . ?
O2 Cd1 O8 C32 -168.9(8) . . . . ?
C26 Cd1 O8 C32 -33.0(8) 1_654 . . . ?
C25 Cd1 O8 C32 -159.0(8) . . . . ?
C6 C1 C2 C3 2.9(9) . . . . ?
C25 C1 C2 C3 -179.2(5) . . . . ?
C1 C2 C3 C4 -2.6(10) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C2 C3 C4 C7 178.6(5) . . . . ?
C3 C4 C5 C6 2.2(9) . . . . ?
C7 C4 C5 C6 -176.4(5) . . . . ?
C2 C1 C6 C5 -0.7(9) . . . . ?
C25 C1 C6 C5 -178.6(5) . . . . ?
C4 C5 C6 C1 -1.9(9) . . . . ?
C5 C4 C7 C8 135.8(6) . . . . ?
C3 C4 C7 C8 -42.7(8) . . . . ?
C5 C4 C7 C12 -44.7(8) . . . . ?
C3 C4 C7 C12 136.8(6) . . . . ?
C12 C7 C8 C9 0.2(9) . . . . ?
C4 C7 C8 C9 179.7(5) . . . . ?
C7 C8 C9 C10 -1.5(9) . . . . ?
C7 C8 C9 C13 179.8(5) . . . . ?
C8 C9 C10 C11 0.8(9) . . . . ?
C13 C9 C10 C11 179.5(5) . . . . ?
C9 C10 C11 C12 1.2(9) . . . . ?
C9 C10 C11 C19 -175.2(5) . . . . ?
C8 C7 C12 C11 2.0(8) . . . . ?
C4 C7 C12 C11 -177.6(5) . . . . ?
C10 C11 C12 C7 -2.6(8) . . . . ?
C19 C11 C12 C7 173.7(5) . . . . ?
C8 C9 C13 C14 -32.7(9) . . . . ?
C10 C9 C13 C14 148.6(6) . . . . ?
C8 C9 C13 C18 144.9(6) . . . . ?
C10 C9 C13 C18 -33.7(9) . . . . ?
C18 C13 C14 C15 -0.3(10) . . . . ?
C9 C13 C14 C15 177.4(6) . . . . ?
C13 C14 C15 C16 1.3(11) . . . . ?
C14 C15 C16 C17 -1.3(11) . . . . ?
C14 C15 C16 C26 -179.6(6) . . . . ?
C15 C16 C17 C18 0.4(10) . . . . ?
C26 C16 C17 C18 178.7(6) . . . . ?
C16 C17 C18 C13 0.6(11) . . . . ?
C14 C13 C18 C17 -0.6(10) . . . . ?
C9 C13 C18 C17 -178.3(6) . . . . ?
C10 C11 C19 C20 -29.3(8) . . . . ?
C12 C11 C19 C20 154.4(5) . . . . ?
C10 C11 C19 C24 144.4(6) . . . . ?
C12 C11 C19 C24 -31.9(8) . . . . ?
C24 C19 C20 C21 -2.3(8) . . . . ?
C11 C19 C20 C21 171.5(5) . . . . ?
C19 C20 C21 C22 0.5(8) . . . . ?
C20 C21 C22 C23 1.1(8) . . . . ?
C20 C21 C22 C27 -179.1(5) . . . . ?
C21 C22 C23 C24 -0.7(9) . . . . ?
C27 C22 C23 C24 179.5(5) . . . . ?
C22 C23 C24 C19 -1.2(9) . . . . ?
C20 C19 C24 C23 2.7(8) . . . . ?
C11 C19 C24 C23 -171.2(5) . . . . ?
Cd1 O2 C25 O1 8.3(5) . . . . ?
Cd1 O2 C25 C1 -168.6(5) . . . . ?
Cd1 O1 C25 O2 -8.9(6) . . . . ?
Cd2 O1 C25 O2 105.9(6) . . . . ?
Cd1 O1 C25 C1 168.1(4) . . . . ?
Cd2 O1 C25 C1 -77.0(5) . . . . ?
Cd2 O1 C25 Cd1 114.8(3) . . . . ?
C6 C1 C25 O2 156.4(6) . . . . ?
C2 C1 C25 O2 -21.5(8) . . . . ?
C6 C1 C25 O1 -20.6(8) . . . . ?
C2 C1 C25 O1 161.4(5) . . . . ?
C6 C1 C25 Cd1 41(2) . . . . ?
C2 C1 C25 Cd1 -137.4(19) . . . . ?
O5 Cd1 C25 O2 81.5(4) 1_564 . . . ?
O1 Cd1 C25 O2 171.6(5) . . . . ?
O8 Cd1 C25 O2 -22.1(4) . . . . ?
O3 Cd1 C25 O2 -142.9(4) 1_654 . . . ?
O4 Cd1 C25 O2 -111.7(4) 1_654 . . . ?
C26 Cd1 C25 O2 -121.6(4) 1_654 . . . ?
O5 Cd1 C25 O1 -90.1(3) 1_564 . . . ?
O8 Cd1 C25 O1 166.3(3) . . . . ?
O3 Cd1 C25 O1 45.5(5) 1_654 . . . ?
O4 Cd1 C25 O1 76.7(3) 1_654 . . . ?
O2 Cd1 C25 O1 -171.6(5) . . . . ?
C26 Cd1 C25 O1 66.8(4) 1_654 . . . ?
O5 Cd1 C25 C1 -157(2) 1_564 . . . ?
O1 Cd1 C25 C1 -67(2) . . . . ?
O8 Cd1 C25 C1 99(2) . . . . ?
O3 Cd1 C25 C1 -22(2) 1_654 . . . ?
O4 Cd1 C25 C1 10(2) 1_654 . . . ?
O2 Cd1 C25 C1 121(2) . . . . ?
C26 Cd1 C25 C1 0(2) 1_654 . . . ?
Cd1 O3 C26 O4 -2.5(7) 1_456 . . . ?
Cd1 O3 C26 C16 177.0(5) 1_456 . . . ?
Cd1 O4 C26 O3 2.4(7) 1_456 . . . ?
Cd1 O4 C26 C16 -177.0(5) 1_456 . . . ?
C15 C16 C26 O3 11.1(10) . . . . ?
C17 C16 C26 O3 -167.2(6) . . . . ?
C15 C16 C26 O4 -169.4(6) . . . . ?
C17 C16 C26 O4 12.3(10) . . . . ?
C15 C16 C26 Cd1 81(10) . . . 1_456 ?
C17 C16 C26 Cd1 -98(10) . . . 1_456 ?
Cd2 O6 C27 O5 41.4(10) 1_546 . . . ?
Cd2 O6 C27 C22 -140.1(5) 1_546 . . . ?
Cd1 O5 C27 O6 1.6(8) 1_546 . . . ?
Cd1 O5 C27 C22 -176.9(4) 1_546 . . . ?
C21 C22 C27 O6 -5.7(8) . . . . ?
C23 C22 C27 O6 174.1(5) . . . . ?
C21 C22 C27 O5 173.0(5) . . . . ?
C23 C22 C27 O5 -7.2(8) . . . . ?
Cd2 O7 C28 N1 -163.0(9) . . . . ?
Cd2 O7 C28 C29 35(3) . . . . ?
C31 N1 C28 O7 -179.6(17) . . . . ?
C30 N1 C28 O7 2(2) . . . . ?
C31 N1 C28 C29 -17(3) . . . . ?
C30 N1 C28 C29 164.8(14) . . . . ?
Cd1 O8 C32 N2 104.3(11) . . . . ?
Cd1 O8 C32 C33 -78.3(10) . . . . ?
C34 N2 C32 O8 -178.0(11) . . . . ?
C35 N2 C32 O8 -2.0(15) . . . . ?
C34 N2 C32 C33 4.5(16) . . . . ?
C35 N2 C32 C33 -179.5(10) . . . . ?
C39 N3 C36 O9 -17(3) . . . . ?
C38 N3 C36 O9 -179.3(16) . . . . ?
C39 N3 C36 C37 157(3) . . . . ?
C38 N3 C36 C37 -5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.900
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.130
