# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1062044'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H30 Cd Cl2 N2 Ni O7'
_chemical_formula_weight         664.47

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   10.2934(4)
_cell_length_b                   15.9246(5)
_cell_length_c                   15.9021(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.203(2)
_cell_angle_gamma                90.00
_cell_volume                     2547.75(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43947
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         30.23
_reflns_number_total             7304
_reflns_number_gt                5773
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0482P)²+2.1546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7304
_refine_ls_number_parameters     319
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.81298(2) 0.214282(13) 0.981689(13) 0.04196(7) Uani 1 1 d . . .
Cl1 Cl 0.86157(10) 0.14186(5) 1.12302(5) 0.0620(2) Uani 1 1 d . . .
Cl2 Cl 0.66885(10) 0.33844(6) 0.95929(6) 0.0710(3) Uani 1 1 d . . .
Ni1 Ni 0.94841(4) 0.13772(2) 0.82072(2) 0.04402(10) Uani 1 1 d . . .
O2 O 0.5955(2) 0.13478(17) 0.95142(17) 0.0637(6) Uani 1 1 d . . .
O5 O 1.0811(3) 0.05487(17) 0.90580(18) 0.0722(8) Uani 1 1 d . . .
O4 O 0.9860(3) 0.32254(16) 1.04369(17) 0.0637(6) Uani 1 1 d . . .
O1 O 0.7959(2) 0.11548(13) 0.87774(13) 0.0456(4) Uani 1 1 d . . .
C14 C 1.2543(4) 0.3654(3) 0.8916(3) 0.0822(13) Uani 1 1 d . . .
H15 H 1.3168 0.3733 0.8578 0.099 Uiso 1 1 calc R . .
C11 C 1.1468(5) 0.1339(3) 0.7014(3) 0.0888(14) Uani 1 1 d . . .
H11A H 1.2206 0.0973 0.7256 0.107 Uiso 1 1 calc R . .
H11B H 1.1787 0.1746 0.6650 0.107 Uiso 1 1 calc R . .
C10 C 1.0366(6) 0.0808(4) 0.6451(3) 0.1038(18) Uani 1 1 d . . .
H01A H 0.9623 0.1175 0.6221 0.125 Uiso 1 1 calc R . .
H01B H 1.0701 0.0591 0.5967 0.125 Uiso 1 1 calc R . .
C17 C 1.0742(3) 0.3424(2) 0.9935(2) 0.0538(7) Uani 1 1 d . . .
C12 C 1.1743(4) 0.2431(3) 0.8009(3) 0.0687(10) Uani 1 1 d . . .
H13 H 1.2409 0.2567 0.7719 0.082 Uiso 1 1 calc R . .
C3 C 0.4670(4) 0.0292(3) 0.8602(3) 0.0684(10) Uani 1 1 d . . .
H04 H 0.3948 0.0365 0.8860 0.082 Uiso 1 1 calc R . .
C19 C 0.9739(5) 0.3781(3) 1.1124(3) 0.0786(12) Uani 1 1 d . . .
H19A H 0.9086 0.3565 1.1418 0.118 Uiso 1 1 calc R . .
H19B H 0.9470 0.4326 1.0894 0.118 Uiso 1 1 calc R . .
H19C H 1.0581 0.3824 1.1521 0.118 Uiso 1 1 calc R . .
C4 C 0.4599(5) -0.0287(3) 0.7955(3) 0.0832(13) Uani 1 1 d . . .
H4 H 0.3836 -0.0609 0.7779 0.100 Uiso 1 1 calc R . .
C9 C 0.9881(5) 0.0114(3) 0.6875(3) 0.0833(13) Uani 1 1 d . . .
H9A H 1.0631 -0.0179 0.7224 0.100 Uiso 1 1 calc R . .
H9B H 0.9423 -0.0276 0.6444 0.100 Uiso 1 1 calc R . .
C16 C 1.1619(4) 0.4077(3) 1.0080(3) 0.0771(12) Uani 1 1 d . . .
H09 H 1.1600 0.4450 1.0527 0.092 Uiso 1 1 calc R . .
C20 C 1.1471(4) 0.0695(3) 0.9904(3) 0.0702(10) Uani 1 1 d . . .
H20A H 1.1779 0.1266 0.9961 0.105 Uiso 1 1 calc R . .
H20B H 1.2216 0.0321 1.0051 0.105 Uiso 1 1 calc R . .
H20C H 1.0873 0.0600 1.0283 0.105 Uiso 1 1 calc R . .
C5 C 0.5671(5) -0.0387(2) 0.7567(3) 0.0749(12) Uani 1 1 d . . .
H5 H 0.5625 -0.0781 0.7130 0.090 Uiso 1 1 calc R . .
C1 C 0.4858(4) 0.1554(3) 0.9889(3) 0.0832(13) Uani 1 1 d . . .
H0@1 H 0.4109 0.1704 0.9444 0.125 Uiso 1 1 calc R . .
H0@2 H 0.5091 0.2019 1.0276 0.125 Uiso 1 1 calc R . .
H0@3 H 0.4633 0.1078 1.0201 0.125 Uiso 1 1 calc R . .
C2 C 0.5796(3) 0.0765(2) 0.8871(2) 0.0527(7) Uani 1 1 d . . .
O6 O 0.8110(3) 0.21636(19) 0.7357(2) 0.0836(9) Uani 1 1 d . . .
C21 C 0.8183(5) 0.2633(3) 0.6637(3) 0.0841(13) Uani 1 1 d . . .
H21A H 0.9003 0.2940 0.6741 0.126 Uiso 1 1 calc R . .
H21B H 0.7450 0.3018 0.6516 0.126 Uiso 1 1 calc R . .
H21C H 0.8146 0.2265 0.6154 0.126 Uiso 1 1 calc R . .
C15 C 1.2532(5) 0.4187(3) 0.9568(3) 0.0925(16) Uani 1 1 d . . .
H3WB H 1.3137 0.4628 0.9674 0.111 Uiso 1 1 calc R . .
O3 O 0.9818(2) 0.22557(13) 0.91203(15) 0.0499(5) Uani 1 1 d . . .
C18 C 1.0706(3) 0.28636(18) 0.9246(2) 0.0464(6) Uani 1 1 d . . .
N2 N 1.1047(3) 0.1792(2) 0.7725(2) 0.0624(7) Uani 1 1 d . . .
N1 N 0.8970(3) 0.03724(19) 0.74268(17) 0.0597(7) Uani 1 1 d . . .
C6 C 0.6832(4) 0.00974(19) 0.7822(2) 0.0539(8) Uani 1 1 d . . .
C7 C 0.6904(3) 0.06862(17) 0.84895(18) 0.0454(6) Uani 1 1 d . . .
C8 C 0.7883(4) -0.0036(2) 0.7367(2) 0.0631(9) Uani 1 1 d . . .
H8 H 0.7755 -0.0479 0.6976 0.076 Uiso 1 1 calc R . .
C13 C 1.1643(3) 0.2980(2) 0.8725(2) 0.0585(8) Uani 1 1 d . . .
O7 O 0.5745(4) 0.2618(3) 0.7716(2) 0.0992(12) Uani 1 1 d D . .
H5O H 1.075(7) 0.016(4) 0.895(5) 0.149 Uiso 1 1 d . . .
H6O H 0.7428 0.2256 0.7560 0.149 Uiso 1 1 d . . .
H7B H 0.542(7) 0.299(4) 0.733(5) 0.149 Uiso 1 1 d . . .
H7A H 0.583(7) 0.288(4) 0.822(2) 0.149 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.257(2) . ?
Cd1 O1 2.2620(19) . ?
Cd1 Cl2 2.4523(9) . ?
Cd1 Cl1 2.4811(8) . ?
Cd1 O4 2.525(2) . ?
Cd1 O2 2.528(2) . ?
Ni1 O3 1.993(2) . ?
Ni1 O1 2.003(2) . ?
Ni1 N1 2.026(3) . ?
Ni1 N2 2.033(3) . ?
Ni1 O6 2.142(3) . ?
Ni1 O5 2.158(3) . ?
O2 C2 1.365(4) . ?
O2 C1 1.423(5) . ?
O5 C20 1.393(5) . ?
O5 H5O 0.65(7) . ?
O4 C17 1.366(4) . ?
O4 C19 1.432(4) . ?
O1 C7 1.318(3) . ?
C14 C15 1.341(7) . ?
C14 C13 1.409(5) . ?
C14 H15 0.9300 . ?
C11 N2 1.482(5) . ?
C11 C10 1.540(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10 C9 1.439(7) . ?
C10 H01A 0.9700 . ?
C10 H01B 0.9700 . ?
C17 C16 1.364(5) . ?
C17 C18 1.407(5) . ?
C12 N2 1.272(6) . ?
C12 C13 1.456(6) . ?
C12 H13 0.9300 . ?
C3 C4 1.372(6) . ?
C3 C2 1.372(4) . ?
C3 H04 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C4 C5 1.384(7) . ?
C4 H4 0.9300 . ?
C9 N1 1.472(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C16 C15 1.378(7) . ?
C16 H09 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C5 C6 1.407(5) . ?
C5 H5 0.9300 . ?
C1 H0@1 0.9600 . ?
C1 H0@2 0.9600 . ?
C1 H0@3 0.9600 . ?
C2 C7 1.406(5) . ?
O6 C21 1.382(5) . ?
O6 H6O 0.845(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C15 H3WB 0.9300 . ?
O3 C18 1.317(3) . ?
C18 C13 1.410(5) . ?
N1 C8 1.280(5) . ?
C6 C7 1.406(4) . ?
C6 C8 1.439(5) . ?
C8 H8 0.9300 . ?
O7 H7B 0.87(7) . ?
O7 H7A 0.89(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O1 69.24(7) . . ?
O3 Cd1 Cl2 111.68(6) . . ?
O1 Cd1 Cl2 120.24(6) . . ?
O3 Cd1 Cl1 116.93(7) . . ?
O1 Cd1 Cl1 107.95(6) . . ?
Cl2 Cd1 Cl1 120.42(3) . . ?
O3 Cd1 O4 65.44(8) . . ?
O1 Cd1 O4 134.40(8) . . ?
Cl2 Cd1 O4 82.04(7) . . ?
Cl1 Cd1 O4 88.46(7) . . ?
O3 Cd1 O2 133.57(8) . . ?
O1 Cd1 O2 65.39(8) . . ?
Cl2 Cd1 O2 83.80(7) . . ?
Cl1 Cd1 O2 86.59(7) . . ?
O4 Cd1 O2 159.99(8) . . ?
O3 Ni1 O1 79.95(8) . . ?
O3 Ni1 N1 169.51(11) . . ?
O1 Ni1 N1 90.53(11) . . ?
O3 Ni1 N2 91.05(12) . . ?
O1 Ni1 N2 170.50(11) . . ?
N1 Ni1 N2 98.67(14) . . ?
O3 Ni1 O6 92.23(12) . . ?
O1 Ni1 O6 85.01(10) . . ?
N1 Ni1 O6 91.31(13) . . ?
N2 Ni1 O6 92.37(12) . . ?
O3 Ni1 O5 89.05(10) . . ?
O1 Ni1 O5 93.48(12) . . ?
N1 Ni1 O5 87.13(11) . . ?
N2 Ni1 O5 89.36(13) . . ?
O6 Ni1 O5 177.83(13) . . ?
C2 O2 C1 119.4(3) . . ?
C2 O2 Cd1 116.43(19) . . ?
C1 O2 Cd1 123.7(2) . . ?
C20 O5 Ni1 128.2(2) . . ?
C20 O5 H5O 114(7) . . ?
Ni1 O5 H5O 115(7) . . ?
C17 O4 C19 118.6(3) . . ?
C17 O4 Cd1 115.51(19) . . ?
C19 O4 Cd1 123.5(2) . . ?
C7 O1 Ni1 127.61(19) . . ?
C7 O1 Cd1 125.35(19) . . ?
Ni1 O1 Cd1 105.10(8) . . ?
C15 C14 C13 122.4(4) . . ?
C15 C14 H15 118.8 . . ?
C13 C14 H15 118.8 . . ?
N2 C11 C10 114.3(4) . . ?
N2 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C9 C10 C11 115.8(5) . . ?
C9 C10 H01A 108.3 . . ?
C11 C10 H01A 108.3 . . ?
C9 C10 H01B 108.3 . . ?
C11 C10 H01B 108.3 . . ?
H01A C10 H01B 107.4 . . ?
C16 C17 O4 125.1(4) . . ?
C16 C17 C18 121.4(4) . . ?
O4 C17 C18 113.4(3) . . ?
N2 C12 C13 129.1(3) . . ?
N2 C12 H13 115.4 . . ?
C13 C12 H13 115.4 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H04 119.6 . . ?
C2 C3 H04 119.6 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C10 C9 N1 113.1(4) . . ?
C10 C9 H9A 109.0 . . ?
N1 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
N1 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H09 119.8 . . ?
C15 C16 H09 119.8 . . ?
O5 C20 H20A 109.5 . . ?
O5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
O2 C1 H0@1 109.5 . . ?
O2 C1 H0@2 109.5 . . ?
H0@1 C1 H0@2 109.5 . . ?
O2 C1 H0@3 109.5 . . ?
H0@1 C1 H0@3 109.5 . . ?
H0@2 C1 H0@3 109.5 . . ?
O2 C2 C3 124.5(3) . . ?
O2 C2 C7 113.8(3) . . ?
C3 C2 C7 121.7(3) . . ?
C21 O6 Ni1 134.0(3) . . ?
C21 O6 H6O 114.7(3) . . ?
Ni1 O6 H6O 110.6(2) . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C15 C16 119.6(4) . . ?
C14 C15 H3WB 120.2 . . ?
C16 C15 H3WB 120.2 . . ?
C18 O3 Ni1 129.3(2) . . ?
C18 O3 Cd1 124.44(19) . . ?
Ni1 O3 Cd1 105.63(9) . . ?
O3 C18 C17 119.2(3) . . ?
O3 C18 C13 123.1(3) . . ?
C17 C18 C13 117.7(3) . . ?
C12 N2 C11 115.3(3) . . ?
C12 N2 Ni1 123.9(3) . . ?
C11 N2 Ni1 120.8(3) . . ?
C8 N1 C9 118.1(3) . . ?
C8 N1 Ni1 123.9(2) . . ?
C9 N1 Ni1 118.0(3) . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 C8 123.6(3) . . ?
C5 C6 C8 117.1(3) . . ?
O1 C7 C6 123.2(3) . . ?
O1 C7 C2 119.0(3) . . ?
C6 C7 C2 117.8(3) . . ?
N1 C8 C6 128.7(3) . . ?
N1 C8 H8 115.6 . . ?
C6 C8 H8 115.6 . . ?
C14 C13 C18 118.3(4) . . ?
C14 C13 C12 118.3(4) . . ?
C18 C13 C12 123.4(3) . . ?
H7B O7 H7A 106(6) . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        30.23
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.080
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1062045'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H40 Cd3 N6 O14'
_chemical_formula_weight         1141.99

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   20.0254(6)
_cell_length_b                   8.8925(2)
_cell_length_c                   23.9742(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.7450(10)
_cell_angle_gamma                90.00
_cell_volume                     4194.37(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    1.581
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58462
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.03
_diffrn_reflns_theta_max         24.55
_reflns_number_total             6990
_reflns_number_gt                5933
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0395P)²+1.0600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6990
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.004
_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
Cd3 Cd 0.274367(12) 0.83661(3) 0.199785(10) 0.04579(8) Uani 1 1 d . . .
Cd1 Cd 0.368340(13) 0.88302(3) 0.088905(10) 0.04646(9) Uani 1 1 d . . .
Cd2 Cd 0.161010(12) 0.79839(3) 0.296272(10) 0.04880(9) Uani 1 1 d . . .
O5 O 0.46194(18) 1.0382(4) 0.05841(14) 0.0969(10) Uani 1 1 d . . .
O6 O 0.46925(15) 0.9582(4) 0.14241(13) 0.0857(9) Uani 1 1 d . . .
O7 O 0.54603(17) 1.1054(5) 0.12169(16) 0.1186(13) Uani 1 1 d . . .
N1 N 0.30902(16) 0.9711(3) 0.00689(11) 0.0534(7) Uani 1 1 d . . .
C8 C 0.25524(19) 1.0502(4) 0.00056(14) 0.0558(9) Uani 1 1 d . . .
H8 H 0.2365 1.0753 -0.0367 0.067 Uiso 1 1 calc R . .
O2 O 0.28430(10) 0.9862(2) 0.12555(8) 0.0458(5) Uani 1 1 d . . .
C3 C 0.14332(19) 1.2425(5) 0.11500(17) 0.0661(10) Uani 1 1 d . . .
H3 H 0.1185 1.2894 0.1391 0.079 Uiso 1 1 calc R . .
O1 O 0.21563(12) 1.1163(2) 0.19330(9) 0.0545(6) Uani 1 1 d . . .
C9 C 0.3375(2) 0.9365(4) -0.04413(14) 0.0649(10) Uani 1 1 d . . .
H9A H 0.3809 0.9873 -0.0414 0.078 Uiso 1 1 calc R . .
H9B H 0.3072 0.9754 -0.0773 0.078 Uiso 1 1 calc R . .
N2 N 0.39432(16) 0.6736(3) 0.04425(12) 0.0601(8) Uani 1 1 d . . .
C12 C 0.39840(19) 0.5401(4) 0.06425(15) 0.0603(9) Uani 1 1 d . . .
H12 H 0.4128 0.4675 0.0412 0.072 Uiso 1 1 calc R . .
C14 C 0.39455(19) 0.3310(4) 0.12811(17) 0.0624(10) Uani 1 1 d . . .
H14 H 0.4108 0.2726 0.1013 0.075 Uiso 1 1 calc R . .
C16 C 0.35579(18) 0.3481(4) 0.21527(17) 0.0576(9) Uani 1 1 d . . .
H16 H 0.3461 0.3022 0.2477 0.069 Uiso 1 1 calc R . .
O2A O 0.16414(11) 0.7861(3) 0.20446(9) 0.0552(6) Uani 1 1 d . . .
O5A O 0.1728(2) 0.6114(3) 0.37394(14) 0.1033(11) Uani 1 1 d . . .
O6A O 0.14277(16) 0.5343(3) 0.29082(13) 0.0861(9) Uani 1 1 d . . .
O7A O 0.16148(16) 0.3743(3) 0.35891(13) 0.0835(9) Uani 1 1 d . . .
N1A N 0.05452(15) 0.8795(4) 0.26698(15) 0.0699(9) Uani 1 1 d . . .
N2A N 0.17113(15) 0.9656(3) 0.36842(12) 0.0577(7) Uani 1 1 d . . .
C12A C 0.2230(2) 1.0451(4) 0.38845(15) 0.0594(9) Uani 1 1 d . . .
H12A H 0.2187 1.1047 0.4195 0.071 Uiso 1 1 calc R . .
O1A O 0.19051(14) 0.7062(3) 0.10803(11) 0.0756(8) Uani 1 1 d . . .
N3 N 0.49408(17) 1.0331(4) 0.10699(17) 0.0692(9) Uani 1 1 d . . .
C6 C 0.21883(17) 1.1067(4) 0.04306(14) 0.0506(8) Uani 1 1 d . . .
C7 C 0.23538(16) 1.0772(3) 0.10141(13) 0.0427(7) Uani 1 1 d . . .
C13 C 0.38381(17) 0.4856(4) 0.11766(15) 0.0514(8) Uani 1 1 d . . .
N3A N 0.15897(15) 0.5038(4) 0.34200(15) 0.0608(8) Uani 1 1 d . . .
C13A C 0.28771(17) 1.0562(3) 0.37002(14) 0.0499(8) Uani 1 1 d . . .
C14A C 0.3365(2) 1.1517(4) 0.40189(17) 0.0658(10) Uani 1 1 d . . .
H14A H 0.3254 1.2035 0.4326 0.079 Uiso 1 1 calc R . .
C6A C 0.05081(19) 0.8677(5) 0.16380(17) 0.0661(11) Uani 1 1 d . . .
C7A C 0.11509(18) 0.8078(4) 0.16050(15) 0.0557(9) Uani 1 1 d . . .
C2 C 0.19631(16) 1.1510(4) 0.13695(14) 0.0474(8) Uani 1 1 d . . .
C4 C 0.1262(2) 1.2660(5) 0.05692(19) 0.0790(12) Uani 1 1 d . . .
H4 H 0.0895 1.3269 0.0420 0.095 Uiso 1 1 calc R . .
C5 C 0.1635(2) 1.1997(5) 0.02196(17) 0.0688(11) Uani 1 1 d . . .
H5 H 0.1520 1.2163 -0.0169 0.083 Uiso 1 1 calc R . .
C1 C 0.1803(2) 1.1910(5) 0.23187(17) 0.0725(11) Uani 1 1 d . . .
H1A H 0.1826 1.2978 0.2266 0.109 Uiso 1 1 calc R . .
H1B H 0.2010 1.1658 0.2701 0.109 Uiso 1 1 calc R . .
H1C H 0.1336 1.1595 0.2248 0.109 Uiso 1 1 calc R . .
C10 C 0.3476(2) 0.7696(4) -0.05196(15) 0.0701(11) Uani 1 1 d . . .
H10A H 0.3528 0.7525 -0.0909 0.084 Uiso 1 1 calc R . .
H10B H 0.3067 0.7178 -0.0466 0.084 Uiso 1 1 calc R . .
C11 C 0.4078(2) 0.6986(4) -0.01287(16) 0.0725(12) Uani 1 1 d . . .
H11A H 0.4185 0.6033 -0.0288 0.087 Uiso 1 1 calc R . .
H11B H 0.4471 0.7637 -0.0106 0.087 Uiso 1 1 calc R . .
C15 C 0.38207(19) 0.2645(4) 0.17586(18) 0.0648(10) Uani 1 1 d . . .
H15 H 0.3912 0.1628 0.1822 0.078 Uiso 1 1 calc R . .
C17 C 0.34405(16) 0.4988(4) 0.20653(14) 0.0508(8) Uani 1 1 d . . .
C19 C 0.3123(2) 0.5315(5) 0.29674(15) 0.0725(11) Uani 1 1 d . . .
H19A H 0.2803 0.5892 0.3131 0.109 Uiso 1 1 calc R . .
H19B H 0.3562 0.5365 0.3210 0.109 Uiso 1 1 calc R . .
H19C H 0.2976 0.4287 0.2928 0.109 Uiso 1 1 calc R . .
C18 C 0.35816(17) 0.5731(3) 0.15799(14) 0.0481(8) Uani 1 1 d . . .
C9A C 0.0150(2) 0.9153(7) 0.3115(2) 0.0984(16) Uani 1 1 d . . .
H9A1 H -0.0284 0.9575 0.2937 0.118 Uiso 1 1 calc R . .
H9A2 H 0.0060 0.8227 0.3302 0.118 Uiso 1 1 calc R . .
C10A C 0.0489(3) 1.0213(7) 0.3547(2) 0.1104(18) Uani 1 1 d . . .
H10C H 0.0154 1.0523 0.3769 0.133 Uiso 1 1 calc R . .
H10D H 0.0602 1.1099 0.3347 0.133 Uiso 1 1 calc R . .
C11A C 0.1114(2) 0.9777(5) 0.39565(18) 0.0797(12) Uani 1 1 d . . .
H11C H 0.1203 1.0520 0.4257 0.096 Uiso 1 1 calc R . .
H11D H 0.1038 0.8818 0.4127 0.096 Uiso 1 1 calc R . .
C15A C 0.3991(2) 1.1705(5) 0.38915(19) 0.0745(12) Uani 1 1 d . . .
H15A H 0.4305 1.2335 0.4112 0.089 Uiso 1 1 calc R . .
C16A C 0.4161(2) 1.0957(4) 0.34313(18) 0.0682(11) Uani 1 1 d . . .
H16A H 0.4588 1.1093 0.3340 0.082 Uiso 1 1 calc R . .
C17A C 0.37000(17) 1.0013(4) 0.31107(14) 0.0504(8) Uani 1 1 d . . .
C19A C 0.44919(19) 0.8722(6) 0.26524(18) 0.0836(13) Uani 1 1 d . . .
H19D H 0.4784 0.9549 0.2605 0.125 Uiso 1 1 calc R . .
H19E H 0.4492 0.8008 0.2352 0.125 Uiso 1 1 calc R . .
H19F H 0.4654 0.8244 0.3011 0.125 Uiso 1 1 calc R . .
C18A C 0.30475(16) 0.9787(3) 0.32317(13) 0.0459(8) Uani 1 1 d . . .
C8A C 0.0261(2) 0.9001(5) 0.2155(2) 0.0767(12) Uani 1 1 d . . .
H8A H -0.0171 0.9424 0.2103 0.092 Uiso 1 1 calc R . .
C2A C 0.1275(2) 0.7692(5) 0.10656(16) 0.0657(10) Uani 1 1 d . . .
C1A C 0.2069(3) 0.6548(6) 0.05629(19) 0.0961(16) Uani 1 1 d . . .
H1A1 H 0.1739 0.5818 0.0394 0.144 Uiso 1 1 calc R . .
H1A2 H 0.2512 0.6095 0.0636 0.144 Uiso 1 1 calc R . .
H1A3 H 0.2068 0.7381 0.0308 0.144 Uiso 1 1 calc R . .
C3A C 0.0814(3) 0.7967(6) 0.05796(19) 0.0949(16) Uani 1 1 d . . .
H3A H 0.0915 0.7726 0.0227 0.114 Uiso 1 1 calc R . .
C4A C 0.0196(3) 0.8608(7) 0.0618(2) 0.1081(19) Uani 1 1 d . . .
H4A H -0.0119 0.8805 0.0289 0.130 Uiso 1 1 calc R . .
C5A C 0.0045(2) 0.8950(6) 0.1129(2) 0.0925(15) Uani 1 1 d . . .
H5A H -0.0375 0.9377 0.1146 0.111 Uiso 1 1 calc R . .
O4A O 0.38146(11) 0.9264(3) 0.26358(10) 0.0590(6) Uani 1 1 d . . .
O3A O 0.26298(11) 0.8859(2) 0.29035(9) 0.0482(5) Uani 1 1 d . . .
O4 O 0.31653(13) 0.5907(3) 0.24257(10) 0.0603(6) Uani 1 1 d . . .
O3 O 0.34592(12) 0.7184(2) 0.15276(9) 0.0553(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd3 O3 2.243(2) . ?
Cd3 O2 2.260(2) . ?
Cd3 O3A 2.268(2) . ?
Cd3 O2A 2.276(2) . ?
Cd3 O4 2.495(2) . ?
Cd3 O4A 2.521(2) . ?
Cd1 O3 2.223(2) . ?
Cd1 O2 2.235(2) . ?
Cd1 N1 2.241(3) . ?
Cd1 N2 2.257(3) . ?
Cd1 O6 2.282(3) . ?
Cd1 O5 2.542(3) . ?
Cd1 O4 4.778(2) . ?
Cd2 O3A 2.214(2) . ?
Cd2 O2A 2.216(2) . ?
Cd2 N1A 2.237(3) . ?
Cd2 N2A 2.261(3) . ?
Cd2 O6A 2.376(3) . ?
Cd2 O5A 2.475(3) . ?
O5 N3 1.222(4) . ?
O6 N3 1.253(4) . ?
O7 N3 1.218(4) . ?
N1 C8 1.271(4) . ?
N1 C9 1.475(4) . ?
C8 C6 1.449(5) . ?
C8 H8 0.9300 . ?
O2 C7 1.319(4) . ?
C3 C2 1.363(5) . ?
C3 C4 1.386(5) . ?
C3 H3 0.9300 . ?
O1 C2 1.369(4) . ?
O1 C1 1.428(4) . ?
C9 C10 1.515(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N2 C12 1.277(4) . ?
N2 C11 1.461(4) . ?
C12 C13 1.449(5) . ?
C12 H12 0.9300 . ?
C14 C15 1.353(5) . ?
C14 C13 1.407(5) . ?
C14 H14 0.9300 . ?
C16 C17 1.370(5) . ?
C16 C15 1.381(5) . ?
C16 H16 0.9300 . ?
O2A C7A 1.314(4) . ?
O5A N3A 1.225(4) . ?
O6A N3A 1.239(4) . ?
O7A N3A 1.218(4) . ?
N1A C8A 1.273(5) . ?
N1A C9A 1.478(5) . ?
N2A C12A 1.275(4) . ?
N2A C11A 1.470(4) . ?
C12A C13A 1.448(5) . ?
C12A H12A 0.9300 . ?
O1A C2A 1.375(5) . ?
O1A C1A 1.417(5) . ?
C6 C5 1.399(5) . ?
C6 C7 1.401(4) . ?
C7 C2 1.420(4) . ?
C13 C18 1.410(4) . ?
C13A C14A 1.407(5) . ?
C13A C18A 1.413(5) . ?
C14A C15A 1.355(6) . ?
C14A H14A 0.9300 . ?
C6A C5A 1.409(5) . ?
C6A C7A 1.409(5) . ?
C6A C8A 1.446(6) . ?
C7A C2A 1.404(5) . ?
C4 C5 1.356(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C10 C11 1.519(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C15 H15 0.9300 . ?
C17 O4 1.377(4) . ?
C17 C18 1.412(4) . ?
C19 O4 1.419(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 O3 1.317(4) . ?
C9A C10A 1.469(7) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.491(6) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C15A C16A 1.385(6) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.372(5) . ?
C16A H16A 0.9300 . ?
C17A O4A 1.375(4) . ?
C17A C18A 1.405(5) . ?
C19A O4A 1.433(4) . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C18A O3A 1.325(4) . ?
C8A H8A 0.9300 . ?
C2A C3A 1.367(6) . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 0.9600 . ?
C3A C4A 1.381(7) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.352(7) . ?
C4A H4A 0.9300 . ?
C5A H5A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd3 O2 73.84(7) . . ?
O3 Cd3 O3A 139.42(8) . . ?
O2 Cd3 O3A 132.80(7) . . ?
O3 Cd3 O2A 130.44(9) . . ?
O2 Cd3 O2A 112.56(8) . . ?
O3A Cd3 O2A 73.70(8) . . ?
O3 Cd3 O4 66.23(7) . . ?
O2 Cd3 O4 140.07(7) . . ?
O3A Cd3 O4 82.10(8) . . ?
O2A Cd3 O4 93.66(8) . . ?
O3 Cd3 O4A 84.40(8) . . ?
O2 Cd3 O4A 95.83(8) . . ?
O3A Cd3 O4A 65.41(8) . . ?
O2A Cd3 O4A 139.11(8) . . ?
O4 Cd3 O4A 81.01(8) . . ?
O3 Cd1 O2 74.70(8) . . ?
O3 Cd1 N1 133.82(10) . . ?
O2 Cd1 N1 83.49(9) . . ?
O3 Cd1 N2 82.96(9) . . ?
O2 Cd1 N2 141.46(10) . . ?
N1 Cd1 N2 90.21(11) . . ?
O3 Cd1 O6 94.42(11) . . ?
O2 Cd1 O6 108.15(10) . . ?
N1 Cd1 O6 131.29(11) . . ?
N2 Cd1 O6 104.48(12) . . ?
O3 Cd1 O5 144.06(11) . . ?
O2 Cd1 O5 122.66(10) . . ?
N1 Cd1 O5 81.75(11) . . ?
N2 Cd1 O5 93.68(11) . . ?
O6 Cd1 O5 51.66(11) . . ?
O3 Cd1 O4 8.22(6) . . ?
O2 Cd1 O4 68.44(6) . . ?
N1 Cd1 O4 135.32(8) . . ?
N2 Cd1 O4 91.10(8) . . ?
O6 Cd1 O4 91.30(9) . . ?
O5 Cd1 O4 142.63(9) . . ?
O3A Cd2 O2A 75.91(8) . . ?
O3A Cd2 N1A 134.68(11) . . ?
O2A Cd2 N1A 84.60(11) . . ?
O3A Cd2 N2A 82.28(9) . . ?
O2A Cd2 N2A 140.99(10) . . ?
N1A Cd2 N2A 88.42(12) . . ?
O3A Cd2 O6A 118.55(10) . . ?
O2A Cd2 O6A 85.94(10) . . ?
N1A Cd2 O6A 99.99(12) . . ?
N2A Cd2 O6A 133.06(11) . . ?
O3A Cd2 O5A 108.94(11) . . ?
O2A Cd2 O5A 134.24(10) . . ?
N1A Cd2 O5A 113.87(13) . . ?
N2A Cd2 O5A 83.33(11) . . ?
O6A Cd2 O5A 50.91(10) . . ?
N3 O5 Cd1 89.5(2) . . ?
N3 O6 Cd1 101.3(2) . . ?
C8 N1 C9 117.8(3) . . ?
C8 N1 Cd1 126.6(2) . . ?
C9 N1 Cd1 115.5(2) . . ?
N1 C8 C6 129.4(3) . . ?
N1 C8 H8 115.3 . . ?
C6 C8 H8 115.3 . . ?
C7 O2 Cd1 129.16(18) . . ?
C7 O2 Cd3 122.66(18) . . ?
Cd1 O2 Cd3 104.55(8) . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C2 O1 C1 116.8(3) . . ?
N1 C9 C10 112.9(3) . . ?
N1 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C12 N2 C11 118.9(3) . . ?
C12 N2 Cd1 126.4(2) . . ?
C11 N2 Cd1 114.7(2) . . ?
N2 C12 C13 129.3(3) . . ?
N2 C12 H12 115.3 . . ?
C13 C12 H12 115.3 . . ?
C15 C14 C13 122.1(3) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C7A O2A Cd2 129.3(2) . . ?
C7A O2A Cd3 121.2(2) . . ?
Cd2 O2A Cd3 104.27(9) . . ?
N3A O5A Cd2 94.4(2) . . ?
N3A O6A Cd2 98.8(2) . . ?
C8A N1A C9A 117.8(4) . . ?
C8A N1A Cd2 125.4(3) . . ?
C9A N1A Cd2 116.8(3) . . ?
C12A N2A C11A 117.8(3) . . ?
C12A N2A Cd2 127.1(2) . . ?
C11A N2A Cd2 115.1(2) . . ?
N2A C12A C13A 129.5(3) . . ?
N2A C12A H12A 115.3 . . ?
C13A C12A H12A 115.3 . . ?
C2A O1A C1A 118.1(3) . . ?
O7 N3 O5 121.7(4) . . ?
O7 N3 O6 120.7(4) . . ?
O5 N3 O6 117.4(3) . . ?
C5 C6 C7 119.7(3) . . ?
C5 C6 C8 114.8(3) . . ?
C7 C6 C8 125.5(3) . . ?
O2 C7 C6 124.8(3) . . ?
O2 C7 C2 117.9(3) . . ?
C6 C7 C2 117.3(3) . . ?
C14 C13 C18 118.7(3) . . ?
C14 C13 C12 115.8(3) . . ?
C18 C13 C12 125.5(3) . . ?
O7A N3A O5A 122.7(4) . . ?
O7A N3A O6A 121.6(4) . . ?
O5A N3A O6A 115.7(3) . . ?
C14A C13A C18A 118.7(3) . . ?
C14A C13A C12A 116.4(3) . . ?
C18A C13A C12A 124.9(3) . . ?
C15A C14A C13A 122.0(4) . . ?
C15A C14A H14A 119.0 . . ?
C13A C14A H14A 119.0 . . ?
C5A C6A C7A 118.5(4) . . ?
C5A C6A C8A 115.6(4) . . ?
C7A C6A C8A 125.9(4) . . ?
O2A C7A C2A 117.9(3) . . ?
O2A C7A C6A 124.4(3) . . ?
C2A C7A C6A 117.7(3) . . ?
C3 C2 O1 124.9(3) . . ?
C3 C2 C7 121.4(3) . . ?
O1 C2 C7 113.7(3) . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 C10 C11 116.1(3) . . ?
C9 C10 H10A 108.3 . . ?
C11 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
C11 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
N2 C11 C10 112.2(3) . . ?
N2 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C16 C17 O4 124.2(3) . . ?
C16 C17 C18 121.9(3) . . ?
O4 C17 C18 113.8(3) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C18 C13 124.1(3) . . ?
O3 C18 C17 118.4(3) . . ?
C13 C18 C17 117.5(3) . . ?
C10A C9A N1A 114.1(4) . . ?
C10A C9A H9A1 108.7 . . ?
N1A C9A H9A1 108.7 . . ?
C10A C9A H9A2 108.7 . . ?
N1A C9A H9A2 108.7 . . ?
H9A1 C9A H9A2 107.6 . . ?
C9A C10A C11A 121.2(5) . . ?
C9A C10A H10C 107.0 . . ?
C11A C10A H10C 107.0 . . ?
C9A C10A H10D 107.0 . . ?
C11A C10A H10D 107.0 . . ?
H10C C10A H10D 106.8 . . ?
N2A C11A C10A 112.3(4) . . ?
N2A C11A H11C 109.2 . . ?
C10A C11A H11C 109.2 . . ?
N2A C11A H11D 109.2 . . ?
C10A C11A H11D 109.2 . . ?
H11C C11A H11D 107.9 . . ?
C14A C15A C16A 119.8(4) . . ?
C14A C15A H15A 120.1 . . ?
C16A C15A H15A 120.1 . . ?
C17A C16A C15A 120.0(4) . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A O4A 124.1(3) . . ?
C16A C17A C18A 121.8(4) . . ?
O4A C17A C18A 114.0(3) . . ?
O4A C19A H19D 109.5 . . ?
O4A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
O4A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
O3A C18A C17A 118.4(3) . . ?
O3A C18A C13A 123.8(3) . . ?
C17A C18A C13A 117.8(3) . . ?
N1A C8A C6A 129.8(4) . . ?
N1A C8A H8A 115.1 . . ?
C6A C8A H8A 115.1 . . ?
C3A C2A O1A 124.4(4) . . ?
C3A C2A C7A 122.2(4) . . ?
O1A C2A C7A 113.3(3) . . ?
O1A C1A H1A1 109.5 . . ?
O1A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
O1A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C2A C3A C4A 119.3(5) . . ?
C2A C3A H3A 120.4 . . ?
C4A C3A H3A 120.4 . . ?
C5A C4A C3A 120.5(5) . . ?
C5A C4A H4A 119.8 . . ?
C3A C4A H4A 119.8 . . ?
C4A C5A C6A 121.6(5) . . ?
C4A C5A H5A 119.2 . . ?
C6A C5A H5A 119.2 . . ?
C17A O4A C19A 116.3(3) . . ?
C17A O4A Cd3 113.67(18) . . ?
C19A O4A Cd3 127.2(2) . . ?
C18A O3A Cd2 132.0(2) . . ?
C18A O3A Cd3 121.61(19) . . ?
Cd2 O3A Cd3 104.60(9) . . ?
C17 O4 C19 116.9(3) . . ?
C17 O4 Cd3 114.00(18) . . ?
C19 O4 Cd3 128.9(2) . . ?
C17 O4 Cd1 70.69(16) . . ?
C19 O4 Cd1 165.1(2) . . ?
Cd3 O4 Cd1 46.50(4) . . ?
C18 O3 Cd1 130.8(2) . . ?
C18 O3 Cd3 122.48(19) . . ?
Cd1 O3 Cd3 105.52(8) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.55
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.066
