# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_mof3-venkylt
_database_code_depnum_ccdc_archive 'CCDC 1043090'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H30 Cd2.50 N2 O13'
_chemical_formula_weight         1087.71

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

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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                   14.6163(3)
_cell_length_b                   23.1639(4)
_cell_length_c                   15.7113(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.061(3)
_cell_angle_gamma                90.00
_cell_volume                     5057.30(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            47958
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         26.37
_reflns_number_total             10323
_reflns_number_gt                8303
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0881P)²+2.9047P] 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         10323
_refine_ls_number_parameters     539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.5000 0.5000 0.0000 0.03068(13) Uani 1 2 d S . .
Cd2 Cd 0.73518(2) 0.438978(13) 0.08513(2) 0.02982(11) Uani 1 1 d . . .
Cd3 Cd 0.76406(3) 0.302671(14) 0.20212(2) 0.03605(11) Uani 1 1 d . . .
O25 O 0.5464(3) 0.40771(13) 0.0171(2) 0.0407(8) Uani 1 1 d . . .
O59 O 0.3935(3) 0.48508(14) 0.0670(2) 0.0419(8) Uani 1 1 d . . .
O30 O 0.8300(2) 0.34510(16) 0.0993(2) 0.0416(8) Uani 1 1 d . . .
O58 O 0.7226(2) 0.45127(15) -0.0580(2) 0.0417(8) Uani 1 1 d . . .
O24 O 0.6503(2) 0.37831(14) 0.1415(3) 0.0429(8) Uani 1 1 d . . .
O28 O 0.6087(3) 0.51855(14) 0.1326(2) 0.0453(8) Uani 1 1 d . . .
O53 O 0.6697(3) 0.22227(16) 0.2031(2) 0.0480(9) Uani 1 1 d . . .
O31 O -0.1020(3) 0.42775(19) 0.1191(3) 0.0640(11) Uani 1 1 d . . .
C11 C 0.2841(3) 0.2130(2) 0.2305(4) 0.0412(11) Uani 1 1 d . . .
O27 O 0.7601(3) 0.52666(17) 0.1366(3) 0.0558(10) Uani 1 1 d . . .
O52 O 0.6544(3) 0.25673(16) 0.0696(2) 0.0530(9) Uani 1 1 d . . .
C12 C 0.3539(3) 0.1745(2) 0.2190(3) 0.0376(11) Uani 1 1 d . . .
H12 H 0.3913 0.1847 0.1831 0.045 Uiso 1 1 calc R . .
C21 C 0.5061(3) 0.32682(19) 0.1989(3) 0.0356(10) Uani 1 1 d . . .
H21 H 0.5669 0.3301 0.2407 0.043 Uiso 1 1 calc R . .
N10 N 0.2684(3) 0.26689(19) 0.1861(4) 0.0524(12) Uani 1 1 d . . .
O60 O 0.9065(3) 0.2549(2) 0.2750(3) 0.0836(15) Uani 1 1 d . . .
H60A H 0.9756 0.2737 0.3202 0.125 Uiso 1 1 d R . .
H60B H 0.9227 0.2073 0.2727 0.125 Uiso 1 1 d R . .
C48 C 0.5494(4) 0.1800(2) 0.0805(3) 0.0377(10) Uani 1 1 d . . .
N38 N 0.3476(3) 0.44844(18) 0.4544(3) 0.0433(10) Uani 1 1 d . . .
C49 C 0.4848(4) 0.1890(2) -0.0032(3) 0.0483(13) Uani 1 1 d . . .
H49 H 0.4881 0.2231 -0.0335 0.058 Uiso 1 1 calc R . .
C20 C 0.4895(3) 0.34952(18) 0.1133(3) 0.0342(10) Uani 1 1 d . . .
C22 C 0.4337(3) 0.29964(19) 0.2224(3) 0.0364(11) Uani 1 1 d . . .
H22 H 0.4459 0.2846 0.2797 0.044 Uiso 1 1 calc R . .
C35 C 0.3385(3) 0.49457(18) 0.1920(3) 0.0321(9) Uani 1 1 d . . .
C36 C 0.4171(3) 0.46611(19) 0.2472(3) 0.0357(10) Uani 1 1 d . . .
H36 H 0.4681 0.4566 0.2261 0.043 Uiso 1 1 calc R . .
C39 C 0.3166(4) 0.4909(2) 0.5058(3) 0.0445(12) Uani 1 1 d . . .
C45 C 0.4119(4) 0.4041(2) 0.5003(3) 0.0405(11) Uani 1 1 d . . .
C47 C 0.5419(4) 0.1298(2) 0.1247(3) 0.0374(10) Uani 1 1 d . . .
H47 H 0.5835 0.1237 0.1822 0.045 Uiso 1 1 calc R . .
C17 C 0.3434(3) 0.2946(2) 0.1614(4) 0.0415(12) Uani 1 1 d . . .
C23 C 0.5658(3) 0.38094(17) 0.0882(3) 0.0341(10) Uani 1 1 d . . .
C37 C 0.4215(4) 0.4516(2) 0.3329(3) 0.0380(11) Uani 1 1 d . . .
H37 H 0.4764 0.4337 0.3699 0.046 Uiso 1 1 calc R . .
O56 O 0.7373(3) 0.3296(3) 0.3356(3) 0.0795(15) Uani 1 1 d . . .
C34 C 0.2621(4) 0.5071(2) 0.2238(3) 0.0406(11) Uani 1 1 d . . .
H34 H 0.2093 0.5273 0.1875 0.049 Uiso 1 1 calc R . .
C16 C 0.2295(4) 0.1979(2) 0.2861(4) 0.0479(13) Uani 1 1 d . . .
H16 H 0.1871 0.2242 0.2982 0.057 Uiso 1 1 calc R . .
C13 C 0.3664(3) 0.12161(19) 0.2613(3) 0.0352(10) Uani 1 1 d . . .
H13 H 0.4152 0.0971 0.2571 0.042 Uiso 1 1 calc R . .
C51 C 0.6296(4) 0.2222(2) 0.1204(3) 0.0395(11) Uani 1 1 d . . .
C14 C 0.3065(3) 0.10490(19) 0.3102(3) 0.0366(10) Uani 1 1 d . . .
C57 C 0.3362(3) 0.51127(19) 0.0989(3) 0.0330(10) Uani 1 1 d . . .
C8 C 0.0042(4) 0.2886(2) 0.1160(4) 0.0486(13) Uani 1 1 d . . .
H8 H -0.0514 0.2666 0.0941 0.058 Uiso 1 1 calc R . .
C33 C 0.2632(4) 0.4902(2) 0.3088(3) 0.0425(12) Uani 1 1 d . . .
H33 H 0.2099 0.4968 0.3279 0.051 Uiso 1 1 calc R . .
C32 C 0.3447(4) 0.4631(2) 0.3656(3) 0.0372(10) Uani 1 1 d . . .
C7 C -0.0025(4) 0.3464(2) 0.1317(4) 0.0463(13) Uani 1 1 d . . .
C19 C 0.3980(4) 0.3440(2) 0.0523(3) 0.0436(12) Uani 1 1 d . . .
H19 H 0.3854 0.3587 -0.0054 0.052 Uiso 1 1 calc R . .
C26 C 0.6844(4) 0.5460(2) 0.1496(3) 0.0394(11) Uani 1 1 d . . .
C46 C 0.4739(4) 0.0881(2) 0.0857(3) 0.0393(11) Uani 1 1 d . . .
H46 H 0.4700 0.0547 0.1173 0.047 Uiso 1 1 calc R . .
C15 C 0.2401(4) 0.1428(2) 0.3228(4) 0.0490(13) Uani 1 1 d . . .
H15 H 0.2011 0.1315 0.3567 0.059 Uiso 1 1 calc R . .
C4 C 0.1775(4) 0.2943(2) 0.1662(4) 0.0454(13) Uani 1 1 d . . .
C18 C 0.3251(4) 0.3168(2) 0.0768(4) 0.0520(14) Uani 1 1 d . . .
H18 H 0.2638 0.3138 0.0358 0.062 Uiso 1 1 calc R . .
C9 C 0.0934(4) 0.2628(2) 0.1327(4) 0.0521(14) Uani 1 1 d . . .
H9 H 0.0971 0.2236 0.1213 0.063 Uiso 1 1 calc R . .
O55 O 0.8154(3) 0.3972(3) 0.2833(4) 0.113(2) Uani 1 1 d . . .
C40 C 0.3299(4) 0.5497(2) 0.4952(4) 0.0489(13) Uani 1 1 d . . .
H40 H 0.3584 0.5620 0.4530 0.059 Uiso 1 1 calc R . .
C50 C 0.4149(4) 0.1484(2) -0.0434(3) 0.0486(13) Uani 1 1 d . . .
H50 H 0.3703 0.1559 -0.0990 0.058 Uiso 1 1 calc R . .
C44 C 0.2757(4) 0.4733(3) 0.5708(3) 0.0533(14) Uani 1 1 d . . .
H44 H 0.2678 0.4344 0.5808 0.064 Uiso 1 1 calc R . .
C29 C -0.0990(4) 0.3729(2) 0.1156(3) 0.0440(12) Uani 1 1 d . . .
C6 C 0.0825(4) 0.3789(2) 0.1630(4) 0.0535(14) Uani 1 1 d . . .
H6 H 0.0789 0.4184 0.1721 0.064 Uiso 1 1 calc R . .
C41 C 0.3016(4) 0.5899(3) 0.5463(4) 0.0571(15) Uani 1 1 d . . .
H41 H 0.3102 0.6289 0.5373 0.069 Uiso 1 1 calc R . .
C5 C 0.1718(4) 0.3525(2) 0.1806(5) 0.0567(15) Uani 1 1 d . . .
H5 H 0.2277 0.3743 0.2021 0.068 Uiso 1 1 calc R . .
C43 C 0.2463(4) 0.5162(4) 0.6212(4) 0.069(2) Uani 1 1 d . . .
H43 H 0.2163 0.5050 0.6628 0.083 Uiso 1 1 calc R . .
C42 C 0.2610(4) 0.5734(3) 0.6102(4) 0.0574(16) Uani 1 1 d . . .
C54 C 0.7678(4) 0.3806(4) 0.3330(5) 0.076(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O59 2.161(3) 3_665 ?
Cd1 O59 2.161(3) . ?
Cd1 O25 2.234(3) . ?
Cd1 O25 2.234(3) 3_665 ?
Cd1 O28 2.236(3) 3_665 ?
Cd1 O28 2.236(3) . ?
Cd2 O27 2.175(4) . ?
Cd2 O58 2.217(3) . ?
Cd2 O24 2.232(3) . ?
Cd2 O31 2.286(4) 1_655 ?
Cd2 O30 2.551(3) . ?
Cd3 O53 2.321(4) . ?
Cd3 O60 2.322(5) . ?
Cd3 O56 2.333(4) . ?
Cd3 O30 2.339(3) . ?
Cd3 O24 2.400(3) . ?
Cd3 O52 2.443(4) . ?
Cd3 O55 2.528(5) . ?
Cd3 C54 2.724(7) . ?
Cd3 C51 2.724(5) . ?
O25 C23 1.231(5) . ?
O59 C57 1.257(5) . ?
O30 C29 1.180(6) 1_655 ?
O58 C57 1.250(5) 3_665 ?
O24 C23 1.260(6) . ?
O28 C26 1.232(6) . ?
O53 C51 1.249(6) . ?
O31 C29 1.272(7) . ?
O31 Cd2 2.286(4) 1_455 ?
C11 C16 1.397(7) . ?
C11 C12 1.409(6) . ?
C11 N10 1.413(6) . ?
O27 C26 1.267(6) . ?
O52 C51 1.259(6) . ?
C12 C13 1.378(6) . ?
C21 C22 1.377(6) . ?
C21 C20 1.393(6) . ?
N10 C4 1.417(6) . ?
N10 C17 1.424(6) . ?
C48 C49 1.376(7) . ?
C48 C47 1.377(7) . ?
C48 C51 1.506(7) . ?
N38 C32 1.425(6) . ?
N38 C45 1.428(6) . ?
N38 C39 1.432(6) . ?
C49 C50 1.389(8) . ?
C20 C19 1.390(7) . ?
C20 C23 1.483(6) . ?
C22 C17 1.375(7) . ?
C35 C36 1.375(6) . ?
C35 C34 1.388(6) . ?
C35 C57 1.503(6) . ?
C36 C37 1.370(6) . ?
C39 C40 1.393(8) . ?
C39 C44 1.394(7) . ?
C45 C46 1.379(7) 4_566 ?
C45 C50 1.403(7) 4_566 ?
C47 C46 1.386(7) . ?
C17 C18 1.372(7) . ?
C37 C32 1.397(7) . ?
O56 C54 1.268(10) . ?
C34 C33 1.388(7) . ?
C16 C15 1.390(7) . ?
C13 C14 1.387(7) . ?
C14 C15 1.368(7) . ?
C14 C26 1.492(6) 2_645 ?
C57 O58 1.250(5) 3_665 ?
C8 C7 1.372(8) . ?
C8 C9 1.384(7) . ?
C33 C32 1.396(7) . ?
C7 C6 1.404(8) . ?
C7 C29 1.486(7) . ?
C19 C18 1.391(7) . ?
C26 C14 1.492(6) 2_655 ?
C46 C45 1.379(7) 4_565 ?
C4 C5 1.374(7) . ?
C4 C9 1.386(8) . ?
O55 C54 1.258(9) . ?
C40 C41 1.373(7) . ?
C50 C45 1.403(7) 4_565 ?
C44 C43 1.417(8) . ?
C29 O30 1.180(6) 1_455 ?
C6 C5 1.389(7) . ?
C41 C42 1.370(9) . ?
C43 C42 1.361(10) . ?
C42 C54 1.530(9) 3_666 ?
C54 C42 1.530(9) 3_666 ?

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
O59 Cd1 O59 180.00(17) 3_665 . ?
O59 Cd1 O25 88.52(12) 3_665 . ?
O59 Cd1 O25 91.48(12) . . ?
O59 Cd1 O25 91.48(12) 3_665 3_665 ?
O59 Cd1 O25 88.52(12) . 3_665 ?
O25 Cd1 O25 180.0 . 3_665 ?
O59 Cd1 O28 89.33(14) 3_665 3_665 ?
O59 Cd1 O28 90.67(14) . 3_665 ?
O25 Cd1 O28 91.71(13) . 3_665 ?
O25 Cd1 O28 88.29(13) 3_665 3_665 ?
O59 Cd1 O28 90.67(14) 3_665 . ?
O59 Cd1 O28 89.33(14) . . ?
O25 Cd1 O28 88.29(13) . . ?
O25 Cd1 O28 91.71(13) 3_665 . ?
O28 Cd1 O28 180.00(17) 3_665 . ?
O27 Cd2 O58 102.05(15) . . ?
O27 Cd2 O24 119.34(15) . . ?
O58 Cd2 O24 127.03(14) . . ?
O27 Cd2 O31 88.71(15) . 1_655 ?
O58 Cd2 O31 90.24(14) . 1_655 ?
O24 Cd2 O31 120.15(14) . 1_655 ?
O27 Cd2 O30 137.72(13) . . ?
O58 Cd2 O30 94.02(11) . . ?
O24 Cd2 O30 77.44(11) . . ?
O31 Cd2 O30 52.02(14) 1_655 . ?
O53 Cd3 O60 93.31(16) . . ?
O53 Cd3 O56 86.72(17) . . ?
O60 Cd3 O56 93.36(17) . . ?
O53 Cd3 O30 135.65(13) . . ?
O60 Cd3 O30 92.43(13) . . ?
O56 Cd3 O30 136.72(18) . . ?
O53 Cd3 O24 104.37(12) . . ?
O60 Cd3 O24 161.57(17) . . ?
O56 Cd3 O24 82.70(16) . . ?
O30 Cd3 O24 78.62(11) . . ?
O53 Cd3 O52 54.67(12) . . ?
O60 Cd3 O52 117.62(17) . . ?
O56 Cd3 O52 129.31(15) . . ?
O30 Cd3 O52 84.07(13) . . ?
O24 Cd3 O52 77.81(13) . . ?
O53 Cd3 O55 140.91(15) . . ?
O60 Cd3 O55 94.8(2) . . ?
O56 Cd3 O55 54.7(2) . . ?
O30 Cd3 O55 82.10(17) . . ?
O24 Cd3 O55 68.20(17) . . ?
O52 Cd3 O55 145.18(19) . . ?
O53 Cd3 C54 113.6(2) . . ?
O60 Cd3 C54 98.0(2) . . ?
O56 Cd3 C54 27.7(2) . . ?
O30 Cd3 C54 109.1(2) . . ?
O24 Cd3 C54 70.42(19) . . ?
O52 Cd3 C54 141.83(15) . . ?
O55 Cd3 C54 27.4(2) . . ?
O53 Cd3 C51 27.20(13) . . ?
O60 Cd3 C51 108.15(18) . . ?
O56 Cd3 C51 108.00(17) . . ?
O30 Cd3 C51 110.71(14) . . ?
O24 Cd3 C51 90.14(13) . . ?
O52 Cd3 C51 27.53(13) . . ?
O55 Cd3 C51 152.69(15) . . ?
C54 Cd3 C51 130.69(18) . . ?
C23 O25 Cd1 124.6(3) . . ?
C57 O59 Cd1 141.9(3) . . ?
C29 O30 Cd3 127.1(3) 1_655 . ?
C29 O30 Cd2 88.3(3) 1_655 . ?
Cd3 O30 Cd2 95.13(11) . . ?
C57 O58 Cd2 116.0(3) 3_665 . ?
C23 O24 Cd2 104.9(3) . . ?
C23 O24 Cd3 135.6(3) . . ?
Cd2 O24 Cd3 102.40(12) . . ?
C26 O28 Cd1 129.2(3) . . ?
C51 O53 Cd3 94.7(3) . . ?
C29 O31 Cd2 98.7(4) . 1_455 ?
C16 C11 C12 119.9(4) . . ?
C16 C11 N10 119.5(4) . . ?
C12 C11 N10 120.6(4) . . ?
C26 O27 Cd2 109.7(3) . . ?
C51 O52 Cd3 88.8(3) . . ?
C13 C12 C11 119.6(4) . . ?
C22 C21 C20 120.8(5) . . ?
C11 N10 C4 120.2(4) . . ?
C11 N10 C17 120.8(4) . . ?
C4 N10 C17 119.1(4) . . ?
C49 C48 C47 118.2(5) . . ?
C49 C48 C51 120.9(5) . . ?
C47 C48 C51 120.8(4) . . ?
C32 N38 C45 118.7(4) . . ?
C32 N38 C39 118.1(4) . . ?
C45 N38 C39 118.9(4) . . ?
C48 C49 C50 121.4(5) . . ?
C19 C20 C21 118.3(4) . . ?
C19 C20 C23 120.2(4) . . ?
C21 C20 C23 121.4(4) . . ?
C17 C22 C21 120.3(4) . . ?
C36 C35 C34 118.8(4) . . ?
C36 C35 C57 120.0(4) . . ?
C34 C35 C57 121.2(4) . . ?
C37 C36 C35 120.8(4) . . ?
C40 C39 C44 118.7(5) . . ?
C40 C39 N38 121.6(4) . . ?
C44 C39 N38 119.6(5) . . ?
C46 C45 C50 118.7(5) 4_566 4_566 ?
C46 C45 N38 121.8(4) 4_566 . ?
C50 C45 N38 119.5(4) 4_566 . ?
C48 C47 C46 121.6(4) . . ?
C18 C17 C22 120.0(4) . . ?
C18 C17 N10 119.9(5) . . ?
C22 C17 N10 120.2(5) . . ?
O25 C23 O24 122.0(4) . . ?
O25 C23 C20 120.5(4) . . ?
O24 C23 C20 117.5(4) . . ?
C36 C37 C32 121.1(4) . . ?
C54 O56 Cd3 93.6(4) . . ?
C35 C34 C33 121.1(4) . . ?
C15 C16 C11 118.6(5) . . ?
C12 C13 C14 120.2(4) . . ?
O53 C51 O52 121.6(5) . . ?
O53 C51 C48 119.2(4) . . ?
O52 C51 C48 119.2(4) . . ?
O53 C51 Cd3 58.1(3) . . ?
O52 C51 Cd3 63.7(3) . . ?
C48 C51 Cd3 174.5(3) . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 C26 120.0(5) . 2_645 ?
C13 C14 C26 120.1(4) . 2_645 ?
O58 C57 O59 124.6(4) 3_665 . ?
O58 C57 C35 118.9(4) 3_665 . ?
O59 C57 C35 116.5(4) . . ?
C7 C8 C9 120.3(5) . . ?
C34 C33 C32 119.6(4) . . ?
C37 C32 C33 118.4(4) . . ?
C37 C32 N38 122.1(4) . . ?
C33 C32 N38 119.5(4) . . ?
C8 C7 C6 118.7(5) . . ?
C8 C7 C29 119.4(5) . . ?
C6 C7 C29 121.9(5) . . ?
C20 C19 C18 120.4(5) . . ?
O28 C26 O27 123.5(4) . . ?
O28 C26 C14 121.3(5) . 2_655 ?
O27 C26 C14 115.1(4) . 2_655 ?
C45 C46 C47 120.2(5) 4_565 . ?
C14 C15 C16 121.4(5) . . ?
C5 C4 C9 119.2(5) . . ?
C5 C4 N10 120.3(5) . . ?
C9 C4 N10 120.5(5) . . ?
C17 C18 C19 120.2(5) . . ?
C8 C9 C4 121.1(5) . . ?
C54 O55 Cd3 85.0(5) . . ?
C41 C40 C39 120.9(5) . . ?
C49 C50 C45 119.7(5) . 4_565 ?
C39 C44 C43 118.5(6) . . ?
O30 C29 O31 121.0(5) 1_455 . ?
O30 C29 C7 122.3(5) 1_455 . ?
O31 C29 C7 116.6(5) . . ?
C5 C6 C7 120.6(5) . . ?
C42 C41 C40 121.2(6) . . ?
C4 C5 C6 120.0(5) . . ?
C42 C43 C44 121.6(6) . . ?
C43 C42 C41 119.0(5) . . ?
C43 C42 C54 121.4(6) . 3_666 ?
C41 C42 C54 119.6(7) . 3_666 ?
O55 C54 O56 124.9(7) . . ?
O55 C54 C42 117.0(8) . 3_666 ?
O56 C54 C42 117.9(6) . 3_666 ?
O55 C54 Cd3 67.6(4) . . ?
O56 C54 Cd3 58.7(3) . . ?
C42 C54 Cd3 163.1(4) 3_666 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.117
_refine_diff_density_min         -2.034
_refine_diff_density_rms         0.123
