# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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/. 
# 
# Audit and citation data items have may 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_p-1

_database_code_depnum_ccdc_archive 'CCDC 1032924'
_audit_update_record             
;
2014-11-11 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;
_audit_creation_date             2014-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.17 svn.r2891 for OlexSys, GUI svn.r4779)
;
_chemical_name_common            ?
_chemical_name_systematic        'PCN-514-DMA complex'
_chemical_formula_moiety         
'C56 H32 Cd3 O16 Si2, C16 H40 Cd N4 O6, 2(C4 H9 N O)'
_chemical_formula_sum            'C80 H90 Cd4 N6 O24 Si2'
_chemical_formula_weight         2025.36
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   14.0970(19)
_cell_length_b                   14.2015(19)
_cell_length_c                   14.2649(19)
_cell_angle_alpha                115.6630(10)
_cell_angle_beta                 113.6270(10)
_cell_angle_gamma                97.603(2)
_cell_volume                     2190.6(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      2.63
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0615 before and 0.0386 after correction.
The Ratio of minimum to maximum transmission is 0.8654.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24914
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.84
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_number_gt                8687
_reflns_number_total             9495
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         9495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0231P)²+1.8126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0620
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C3(H3), C14(H14), C7(H7), C27(H27), C25(H25),
 C4(H4), C28(H28), C20(H20), C18(H18), C17(H17), C24(H24), C6(H6), C21(H21)
2.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C37(H37A,H37B,H37C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C40(H40A,H40B,H40C), C36(H36A,H36B,H36C), C29(H29A,H29B,H29C), C32(H32A,
 H32B,H32C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.005654(11) 0.886635(12) 0.186954(12) 0.01348(4) Uani 1 d . . 1 . . .
Cd2 Cd 0.0000 1.0000 0.0000 0.01187(5) Uani 1 d . . 2 S T P
Cd3 Cd 0.5000 2.0000 0.5000 0.02106(6) Uani 1 d . . 2 S T P
Si1 Si 0.26351(4) 1.64836(4) 0.68439(5) 0.01267(11) Uani 1 d . . 1 . . .
O1 O 0.01879(14) 1.72021(13) 1.03279(15) 0.0261(3) Uani 1 d . . 1 . . .
O2 O 0.07789(12) 1.89195(12) 1.07076(12) 0.0162(3) Uani 1 d . . 1 . . .
O7 O 0.82670(12) 1.81659(14) 1.05562(14) 0.0249(3) Uani 1 d . . 1 . . .
O11 O 0.65780(14) 2.12426(15) 0.67740(16) 0.0269(4) Uani 1 d . . 1 . . .
O9 O 0.49927(13) 1.85212(14) 0.52806(16) 0.0302(4) Uani 1 d . . 1 . . .
O8 O 0.82871(13) 1.90796(14) 0.96122(16) 0.0290(4) Uani 1 d . . 1 . . .
C26 C 0.42041(16) 1.70440(17) 0.77459(18) 0.0154(4) Uani 1 d . . 1 . . .
O4 O 0.05978(14) 1.06926(13) 0.31534(15) 0.0292(4) Uani 1 d . . 1 . . .
O10 O 0.39620(15) 2.05682(15) 0.58708(16) 0.0343(4) Uani 1 d . . 1 . . .
C5 C 0.20702(16) 1.68322(17) 0.78868(18) 0.0152(4) Uani 1 d . . 1 . . .
C2 C 0.11823(17) 1.75135(17) 0.94104(18) 0.0161(4) Uani 1 d . . 1 . . .
C19 C 0.21825(17) 1.71808(17) 0.59739(18) 0.0161(4) Uani 1 d . . 1 . . .
C1 C 0.06714(17) 1.78778(17) 1.01858(18) 0.0171(4) Uani 1 d . . 1 . . .
O3 O 0.04866(16) 1.12317(14) 0.18642(14) 0.0354(4) Uani 1 d . . 1 . . .
C9 C 0.11887(17) 1.26359(17) 0.38777(18) 0.0176(4) Uani 1 d . . 1 . . .
C10 C 0.17116(17) 1.29775(17) 0.50902(19) 0.0187(4) Uani 1 d . . 1 . . .
H10 H 0.1770 1.2435 0.5309 0.022 Uiso 1 calc . . 1 R . .
C8 C 0.07148(17) 1.14149(18) 0.28816(19) 0.0215(4) Uani 1 d . . 1 . . .
C12 C 0.20681(16) 1.49352(16) 0.56958(18) 0.0146(4) Uani 1 d . . 1 . . .
C11 C 0.21494(17) 1.41127(17) 0.59847(18) 0.0181(4) Uani 1 d . . 1 . . .
H11 H 0.2512 1.4336 0.6811 0.022 Uiso 1 calc . . 1 R . .
C13 C 0.15384(18) 1.45668(18) 0.44663(19) 0.0211(4) Uani 1 d . . 1 . . .
H13 H 0.1467 1.5102 0.4239 0.025 Uiso 1 calc . . 1 R . .
C3 C 0.09533(18) 1.63781(18) 0.8669(2) 0.0205(4) Uani 1 d . . 1 . . .
H3 H 0.0505 1.5831 0.8686 0.025 Uiso 1 calc . . 1 R . .
C14 C 0.11160(18) 1.34369(18) 0.35748(19) 0.0221(5) Uani 1 d . . 1 . . .
H14 H 0.0773 1.3210 0.2748 0.027 Uiso 1 calc . . 1 R . .
C38 C 0.57025(19) 1.8191(2) 0.5774(2) 0.0254(5) Uani 1 d . . 1 . . .
C7 C 0.18635(18) 1.83108(18) 0.9408(2) 0.0215(4) Uani 1 d . . 1 . . .
H7 H 0.2025 1.9088 0.9915 0.026 Uiso 1 calc . . 1 R . .
N3 N 0.3131(2) 2.0859(2) 0.6968(2) 0.0487(7) Uani 1 d . . 1 . . .
N2 N 0.54576(18) 1.70936(18) 0.5328(2) 0.0338(5) Uani 1 d . . 1 . . .
C34 C 0.3976(2) 2.0698(2) 0.6801(2) 0.0340(6) Uani 1 d . . 1 . . .
C39 C 0.6174(3) 1.6611(3) 0.5888(3) 0.0457(7) Uani 1 d . . 1 . . .
H39A H 0.5775 1.6172 0.6081 0.069 Uiso 1 calc . . 1 GR . .
H39B H 0.6852 1.7217 0.6634 0.069 Uiso 1 calc . . 1 GR . .
H39C H 0.6374 1.6120 0.5325 0.069 Uiso 1 calc . . 1 GR . .
C37 C 0.6828(2) 1.9017(2) 0.6852(3) 0.0384(6) Uani 1 d . . 1 . . .
H37A H 0.6808 1.9774 0.7197 0.058 Uiso 1 calc . . 1 GR . .
H37B H 0.7382 1.9002 0.6601 0.058 Uiso 1 calc . . 1 GR . .
H37C H 0.7030 1.8815 0.7462 0.058 Uiso 1 calc . . 1 GR . .
C33 C 0.4938(3) 2.0670(3) 0.7748(3) 0.0454(7) Uani 1 d . . 1 . . .
H33A H 0.5439 2.1441 0.8421 0.068 Uiso 1 calc . . 1 GR . .
H33B H 0.5345 2.0287 0.7393 0.068 Uiso 1 calc . . 1 GR . .
H33C H 0.4656 2.0265 0.8048 0.068 Uiso 1 calc . . 1 GR . .
C35 C 0.2170(3) 2.0888(3) 0.6078(3) 0.0579(9) Uani 1 d . . 1 . . .
H35A H 0.2257 2.0748 0.5387 0.087 Uiso 1 calc . . 1 GR . .
H35B H 0.2119 2.1629 0.6450 0.087 Uiso 1 calc . . 1 GR . .
H35C H 0.1489 2.0308 0.5800 0.087 Uiso 1 calc . . 1 GR . .
C40 C 0.4408(3) 1.6272(2) 0.4207(3) 0.0508(8) Uani 1 d . . 1 . . .
H40A H 0.4039 1.6652 0.3827 0.076 Uiso 1 calc . . 1 GR . .
H40B H 0.3923 1.5914 0.4390 0.076 Uiso 1 calc . . 1 GR . .
H40C H 0.4561 1.5698 0.3652 0.076 Uiso 1 calc . . 1 GR . .
C36 C 0.3066(5) 2.0981(5) 0.8004(4) 0.1005(18) Uani 1 d . . 1 . . .
H36A H 0.3805 2.1439 0.8737 0.151 Uiso 1 calc . . 1 GR . .
H36B H 0.2809 2.0237 0.7877 0.151 Uiso 1 calc . . 1 GR . .
H36C H 0.2541 2.1350 0.8097 0.151 Uiso 1 calc . . 1 GR . .
O6 O -0.00997(13) 1.82558(14) 0.31114(15) 0.0268(4) Uani 1 d . . 1 . . .
O5 O 0.14915(13) 1.86110(15) 0.31622(15) 0.0275(4) Uani 1 d . . 1 . . .
C16 C 0.13478(18) 1.79134(18) 0.43725(19) 0.0202(4) Uani 1 d . . 1 . . .
C22 C 0.78161(17) 1.84429(17) 0.98083(19) 0.0184(4) Uani 1 d . . 1 . . .
C23 C 0.65567(16) 1.79502(17) 0.90902(18) 0.0171(4) Uani 1 d . . 1 . . .
C15 C 0.08806(18) 1.82805(18) 0.3495(2) 0.0207(4) Uani 1 d . . 1 . . .
C27 C 0.48078(18) 1.81625(18) 0.8225(2) 0.0221(5) Uani 1 d . . 1 . . .
H27 H 0.4415 1.8635 0.8112 0.027 Uiso 1 calc . . 1 R . .
C25 C 0.48164(18) 1.63926(18) 0.7976(2) 0.0221(4) Uani 1 d . . 1 . . .
H25 H 0.4434 1.5626 0.7657 0.027 Uiso 1 calc . . 1 R . .
C4 C 0.13805(18) 1.60437(17) 0.79031(19) 0.0191(4) Uani 1 d . . 1 . . .
H4 H 0.1200 1.5265 0.7381 0.023 Uiso 1 calc . . 1 R . .
C28 C 0.59619(18) 1.86039(18) 0.8862(2) 0.0233(5) Uani 1 d . . 1 . . .
H28 H 0.6348 1.9358 0.9143 0.028 Uiso 1 calc . . 1 R . .
C20 C 0.11346(19) 1.7258(2) 0.5600(2) 0.0280(5) Uani 1 d . . 1 . . .
H20 H 0.0694 1.7059 0.5892 0.034 Uiso 1 calc . . 1 R . .
C18 C 0.28055(17) 1.74965(19) 0.5536(2) 0.0207(4) Uani 1 d . . 1 . . .
H18 H 0.3527 1.7461 0.5783 0.025 Uiso 1 calc . . 1 R . .
C17 C 0.23994(18) 1.78613(19) 0.4747(2) 0.0222(5) Uani 1 d . . 1 . . .
H17 H 0.2843 1.8075 0.4465 0.027 Uiso 1 calc . . 1 R . .
C24 C 0.59769(18) 1.68473(18) 0.8664(2) 0.0234(5) Uani 1 d . . 1 . . .
H24 H 0.6374 1.6400 0.8844 0.028 Uiso 1 calc . . 1 R . .
C6 C 0.23080(19) 1.79729(18) 0.8665(2) 0.0233(5) Uani 1 d . . 1 . . .
H6 H 0.2786 1.8527 0.8683 0.028 Uiso 1 calc . . 1 R . .
O12 O 0.34938(17) 1.68068(17) 1.18150(19) 0.0531(6) Uani 1 d . . 1 . . .
C21 C 0.07227(19) 1.7618(2) 0.4811(2) 0.0300(5) Uani 1 d . . 1 . . .
H21 H 0.0005 1.7663 0.4569 0.036 Uiso 1 calc . . 1 R . .
N1 N 0.2686(2) 1.5123(2) 1.0104(2) 0.0471(6) Uani 1 d . . 1 . . .
C30 C 0.2677(2) 1.5893(2) 1.1050(3) 0.0407(6) Uani 1 d . . 1 . . .
C29 C 0.1695(3) 1.5665(3) 1.1199(3) 0.0477(7) Uani 1 d . . 1 . . .
H29A H 0.1924 1.6140 1.2053 0.072 Uiso 1 calc . . 1 GR . .
H29B H 0.1410 1.4872 1.0930 0.072 Uiso 1 calc . . 1 GR . .
H29C H 0.1109 1.5833 1.0710 0.072 Uiso 1 calc . . 1 GR . .
C32 C 0.3638(3) 1.5381(3) 0.9959(4) 0.0676(10) Uani 1 d . . 1 . . .
H32A H 0.3514 1.5771 0.9523 0.101 Uiso 1 calc . . 1 GR . .
H32B H 0.3721 1.4681 0.9498 0.101 Uiso 1 calc . . 1 GR . .
H32C H 0.4316 1.5865 1.0758 0.101 Uiso 1 calc . . 1 GR . .
C31 C 0.1745(3) 1.4065(2) 0.9108(3) 0.0536(9) Uani 1 d . . 1 . . .
H31A H 0.1996 1.3434 0.8998 0.080 Uiso 1 calc . . 1 GR . .
H31B H 0.1455 1.4069 0.8361 0.080 Uiso 1 calc . . 1 GR . .
H31C H 0.1156 1.3986 0.9300 0.080 Uiso 1 calc . . 1 GR . .
H11A H 0.659(3) 2.188(3) 0.721(3) 0.049(10) Uiso 1 d . . 1 . . .
H11B H 0.722(3) 2.137(3) 0.685(3) 0.063(11) Uiso 1 d . . 1 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.5292(15) 1_544 ?
Cd1 O2 2.2871(14) 1_544 ?
Cd1 O7 2.1902(15) 1_444 ?
Cd1 O4 2.2147(15) . ?
Cd1 C1 2.750(2) 1_544 ?
Cd1 O6 2.3519(15) 1_545 ?
Cd1 O5 2.3254(15) 1_545 ?
Cd1 C15 2.681(2) 1_545 ?
Cd2 O2 2.3406(14) 1_544 ?
Cd2 O2 2.3406(14) 2_586 ?
Cd2 O8 2.3050(15) 1_444 ?
Cd2 O8 2.3050(15) 2_686 ?
Cd2 O3 2.1893(16) 2_575 ?
Cd2 O3 2.1894(16) . ?
Cd3 O11 2.2467(17) . ?
Cd3 O11 2.2466(17) 2_696 ?
Cd3 O9 2.3014(16) . ?
Cd3 O9 2.3014(16) 2_696 ?
Cd3 O10 2.2884(17) . ?
Cd3 O10 2.2884(17) 2_696 ?
Si1 C26 1.883(2) . ?
Si1 C5 1.873(2) . ?
Si1 C19 1.877(2) . ?
Si1 C12 1.877(2) . ?
O1 Cd1 2.5292(15) 1_566 ?
O1 C1 1.238(3) . ?
O2 Cd1 2.2871(14) 1_566 ?
O2 Cd2 2.3406(14) 1_566 ?
O2 C1 1.289(2) . ?
O7 Cd1 2.1902(15) 1_666 ?
O7 C22 1.258(3) . ?
O9 C38 1.249(3) . ?
O8 Cd2 2.3050(15) 1_666 ?
O8 C22 1.243(3) . ?
C26 C27 1.396(3) . ?
C26 C25 1.399(3) . ?
O4 C8 1.257(3) . ?
O10 C34 1.249(3) . ?
C5 C4 1.397(3) . ?
C5 C6 1.403(3) . ?
C2 C1 1.501(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.386(3) . ?
C19 C20 1.393(3) . ?
C19 C18 1.393(3) . ?
C1 Cd1 2.750(2) 1_566 ?
O3 C8 1.247(3) . ?
C9 C10 1.388(3) . ?
C9 C8 1.507(3) . ?
C9 C14 1.383(3) . ?
C10 C11 1.390(3) . ?
C12 C11 1.401(3) . ?
C12 C13 1.400(3) . ?
C13 C14 1.385(3) . ?
C3 C4 1.392(3) . ?
C38 N2 1.333(3) . ?
C38 C37 1.499(4) . ?
C7 C6 1.385(3) . ?
N3 C34 1.335(4) . ?
N3 C35 1.459(4) . ?
N3 C36 1.453(4) . ?
N2 C39 1.462(3) . ?
N2 C40 1.463(4) . ?
C34 C33 1.502(4) . ?
O6 Cd1 2.3519(15) 1_565 ?
O6 C15 1.255(3) . ?
O5 Cd1 2.3253(15) 1_565 ?
O5 C15 1.266(3) . ?
C16 C15 1.506(3) . ?
C16 C17 1.385(3) . ?
C16 C21 1.384(3) . ?
C22 C23 1.511(3) . ?
C23 C28 1.386(3) . ?
C23 C24 1.389(3) . ?
C15 Cd1 2.681(2) 1_565 ?
C27 C28 1.385(3) . ?
C25 C24 1.393(3) . ?
C20 C21 1.386(3) . ?
C18 C17 1.389(3) . ?
O12 C30 1.253(3) . ?
N1 C30 1.325(4) . ?
N1 C32 1.461(4) . ?
N1 C31 1.465(4) . ?
C30 C29 1.497(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 C1 26.71(5) 1_544 1_544 ?
O1 Cd1 C15 90.86(6) 1_544 1_545 ?
O2 Cd1 O1 54.40(5) 1_544 1_544 ?
O2 Cd1 C1 27.76(6) 1_544 1_544 ?
O2 Cd1 O6 149.96(5) 1_544 1_545 ?
O2 Cd1 O5 97.83(5) 1_544 1_545 ?
O2 Cd1 C15 124.48(6) 1_544 1_545 ?
O7 Cd1 O1 87.00(6) 1_444 1_544 ?
O7 Cd1 O2 100.86(6) 1_444 1_544 ?
O7 Cd1 O4 109.91(6) 1_444 . ?
O7 Cd1 C1 95.68(6) 1_444 1_544 ?
O7 Cd1 O6 95.95(6) 1_444 1_545 ?
O7 Cd1 O5 144.93(6) 1_444 1_545 ?
O7 Cd1 C15 121.08(6) 1_444 1_545 ?
O4 Cd1 O1 152.31(6) . 1_544 ?
O4 Cd1 O2 99.76(6) . 1_544 ?
O4 Cd1 C1 126.52(6) . 1_544 ?
O4 Cd1 O6 97.63(6) . 1_545 ?
O4 Cd1 O5 95.68(6) . 1_545 ?
O4 Cd1 C15 98.19(7) . 1_545 ?
O6 Cd1 O1 102.36(6) 1_545 1_544 ?
O6 Cd1 C1 126.23(6) 1_545 1_544 ?
O6 Cd1 C15 27.91(6) 1_545 1_545 ?
O5 Cd1 O1 80.15(6) 1_545 1_544 ?
O5 Cd1 C1 87.30(6) 1_545 1_544 ?
O5 Cd1 O6 56.05(5) 1_545 1_545 ?
O5 Cd1 C15 28.15(6) 1_545 1_545 ?
C15 Cd1 C1 107.58(6) 1_545 1_544 ?
O2 Cd2 O2 180.0 1_544 2_586 ?
O8 Cd2 O2 90.85(5) 1_444 1_544 ?
O8 Cd2 O2 89.15(5) 2_686 1_544 ?
O8 Cd2 O2 90.85(5) 2_686 2_586 ?
O8 Cd2 O2 89.15(5) 1_444 2_586 ?
O8 Cd2 O8 180.00(10) 2_686 1_444 ?
O3 Cd2 O2 92.16(6) . 2_586 ?
O3 Cd2 O2 87.84(6) 2_575 2_586 ?
O3 Cd2 O2 87.84(6) . 1_544 ?
O3 Cd2 O2 92.16(6) 2_575 1_544 ?
O3 Cd2 O8 89.02(7) . 2_686 ?
O3 Cd2 O8 90.98(7) 2_575 2_686 ?
O3 Cd2 O8 90.98(7) . 1_444 ?
O3 Cd2 O8 89.02(7) 2_575 1_444 ?
O3 Cd2 O3 180.00(11) 2_575 . ?
O11 Cd3 O11 180.000(3) 2_696 . ?
O11 Cd3 O9 85.05(6) 2_696 . ?
O11 Cd3 O9 94.95(6) . . ?
O11 Cd3 O9 94.95(6) 2_696 2_696 ?
O11 Cd3 O9 85.05(6) . 2_696 ?
O11 Cd3 O10 89.55(7) 2_696 . ?
O11 Cd3 O10 90.45(7) . . ?
O11 Cd3 O10 90.45(7) 2_696 2_696 ?
O11 Cd3 O10 89.55(7) . 2_696 ?
O9 Cd3 O9 179.999(1) . 2_696 ?
O10 Cd3 O9 93.90(6) 2_696 2_696 ?
O10 Cd3 O9 86.10(6) . 2_696 ?
O10 Cd3 O9 86.10(6) 2_696 . ?
O10 Cd3 O9 93.90(6) . . ?
O10 Cd3 O10 180.00(4) . 2_696 ?
C5 Si1 C26 110.08(9) . . ?
C5 Si1 C19 108.05(9) . . ?
C5 Si1 C12 112.51(9) . . ?
C19 Si1 C26 108.77(9) . . ?
C12 Si1 C26 110.60(9) . . ?
C12 Si1 C19 106.68(9) . . ?
C1 O1 Cd1 86.62(12) . 1_566 ?
Cd1 O2 Cd2 103.97(5) 1_566 1_566 ?
C1 O2 Cd1 96.50(12) . 1_566 ?
C1 O2 Cd2 133.51(13) . 1_566 ?
C22 O7 Cd1 124.53(14) . 1_666 ?
C38 O9 Cd3 136.80(15) . . ?
C22 O8 Cd2 143.11(14) . 1_666 ?
C27 C26 Si1 119.78(15) . . ?
C27 C26 C25 117.04(19) . . ?
C25 C26 Si1 123.18(15) . . ?
C8 O4 Cd1 123.47(14) . . ?
C34 O10 Cd3 134.58(18) . . ?
C4 C5 Si1 125.07(15) . . ?
C4 C5 C6 117.46(18) . . ?
C6 C5 Si1 117.37(15) . . ?
C3 C2 C1 120.38(19) . . ?
C7 C2 C1 119.85(18) . . ?
C7 C2 C3 119.75(19) . . ?
C20 C19 Si1 120.61(16) . . ?
C20 C19 C18 117.28(19) . . ?
C18 C19 Si1 121.53(15) . . ?
O1 C1 Cd1 66.67(11) . 1_566 ?
O1 C1 O2 122.14(19) . . ?
O1 C1 C2 120.71(19) . . ?
O2 C1 Cd1 55.73(10) . 1_566 ?
O2 C1 C2 117.14(18) . . ?
C2 C1 Cd1 170.33(15) . 1_566 ?
C8 O3 Cd2 147.28(16) . . ?
C10 C9 C8 121.69(19) . . ?
C14 C9 C10 119.25(19) . . ?
C14 C9 C8 119.05(19) . . ?
C9 C10 C11 120.07(19) . . ?
O4 C8 C9 117.66(19) . . ?
O3 C8 O4 126.8(2) . . ?
O3 C8 C9 115.5(2) . . ?
C11 C12 Si1 124.34(15) . . ?
C13 C12 Si1 118.50(15) . . ?
C13 C12 C11 117.15(18) . . ?
C10 C11 C12 121.54(19) . . ?
C14 C13 C12 121.3(2) . . ?
C2 C3 C4 120.00(19) . . ?
C9 C14 C13 120.63(19) . . ?
O9 C38 N2 119.6(2) . . ?
O9 C38 C37 120.6(2) . . ?
N2 C38 C37 119.8(2) . . ?
C6 C7 C2 119.9(2) . . ?
C34 N3 C35 121.3(2) . . ?
C34 N3 C36 123.9(3) . . ?
C36 N3 C35 114.8(3) . . ?
C38 N2 C39 124.6(2) . . ?
C38 N2 C40 120.5(2) . . ?
C39 N2 C40 114.9(2) . . ?
O10 C34 N3 120.4(3) . . ?
O10 C34 C33 120.9(2) . . ?
N3 C34 C33 118.7(2) . . ?
C15 O6 Cd1 90.79(13) . 1_565 ?
C15 O5 Cd1 91.74(13) . 1_565 ?
C17 C16 C15 120.83(19) . . ?
C21 C16 C15 119.99(19) . . ?
C21 C16 C17 119.2(2) . . ?
O7 C22 C23 115.24(18) . . ?
O8 C22 O7 127.5(2) . . ?
O8 C22 C23 117.28(19) . . ?
C28 C23 C22 120.10(19) . . ?
C28 C23 C24 118.96(19) . . ?
C24 C23 C22 120.93(19) . . ?
O6 C15 Cd1 61.30(11) . 1_565 ?
O6 C15 O5 121.37(19) . . ?
O6 C15 C16 119.71(19) . . ?
O5 C15 Cd1 60.11(11) . 1_565 ?
O5 C15 C16 118.92(19) . . ?
C16 C15 Cd1 177.74(16) . 1_565 ?
C28 C27 C26 121.9(2) . . ?
C24 C25 C26 121.23(19) . . ?
C3 C4 C5 121.22(19) . . ?
C27 C28 C23 120.3(2) . . ?
C21 C20 C19 121.3(2) . . ?
C17 C18 C19 121.73(19) . . ?
C16 C17 C18 119.9(2) . . ?
C23 C24 C25 120.4(2) . . ?
C7 C6 C5 121.6(2) . . ?
C16 C21 C20 120.5(2) . . ?
C30 N1 C32 118.8(3) . . ?
C30 N1 C31 124.2(3) . . ?
C32 N1 C31 116.6(3) . . ?
O12 C30 N1 119.6(3) . . ?
O12 C30 C29 120.6(3) . . ?
N1 C30 C29 119.8(3) . . ?

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
Cd1 O1 C1 O2 -5.7(2) 1_566 . . . ?
Cd1 O1 C1 C2 172.98(18) 1_566 . . . ?
Cd1 O2 C1 O1 6.3(2) 1_566 . . . ?
Cd1 O2 C1 C2 -172.39(15) 1_566 . . . ?
Cd1 O7 C22 O8 5.7(3) 1_666 . . . ?
Cd1 O7 C22 C23 -173.21(13) 1_666 . . . ?
Cd1 O4 C8 O3 4.9(3) . . . . ?
Cd1 O4 C8 C9 -174.52(13) . . . . ?
Cd1 O6 C15 O5 2.5(2) 1_565 . . . ?
Cd1 O6 C15 C16 -177.69(18) 1_565 . . . ?
Cd1 O5 C15 O6 -2.5(2) 1_565 . . . ?
Cd1 O5 C15 C16 177.66(18) 1_565 . . . ?
Cd2 O2 C1 Cd1 -116.31(16) 1_566 . . 1_566 ?
Cd2 O2 C1 O1 -110.0(2) 1_566 . . . ?
Cd2 O2 C1 C2 71.3(2) 1_566 . . . ?
Cd2 O8 C22 O7 11.4(4) 1_666 . . . ?
Cd2 O8 C22 C23 -169.67(17) 1_666 . . . ?
Cd2 O3 C8 O4 -9.2(5) . . . . ?
Cd2 O3 C8 C9 170.2(2) . . . . ?
Cd3 O9 C38 N2 -149.10(19) . . . . ?
Cd3 O9 C38 C37 30.3(4) . . . . ?
Cd3 O10 C34 N3 -168.3(2) . . . . ?
Cd3 O10 C34 C33 11.4(4) . . . . ?
Si1 C26 C27 C28 -177.93(18) . . . . ?
Si1 C26 C25 C24 -178.99(17) . . . . ?
Si1 C5 C4 C3 -176.77(16) . . . . ?
Si1 C5 C6 C7 175.42(18) . . . . ?
Si1 C19 C20 C21 -170.5(2) . . . . ?
Si1 C19 C18 C17 170.53(18) . . . . ?
Si1 C12 C11 C10 -179.97(16) . . . . ?
Si1 C12 C13 C14 179.08(17) . . . . ?
O1 Cd1 O4 C8 50.0(2) 1_544 . . . ?
O2 Cd1 O4 C8 30.66(18) 1_544 . . . ?
O2 Cd2 O3 C8 155.6(3) 2_586 . . . ?
O2 Cd2 O3 C8 -24.4(3) 1_544 . . . ?
O7 Cd1 O4 C8 -74.74(18) 1_444 . . . ?
O7 C22 C23 C28 139.5(2) . . . . ?
O7 C22 C23 C24 -39.6(3) . . . . ?
O11 Cd3 O9 C38 -33.6(2) . . . . ?
O11 Cd3 O9 C38 146.4(2) 2_696 . . . ?
O11 Cd3 O10 C34 -50.8(2) . . . . ?
O11 Cd3 O10 C34 129.2(2) 2_696 . . . ?
O9 Cd3 O9 C38 43(22) 2_696 . . . ?
O9 Cd3 O10 C34 -135.8(2) 2_696 . . . ?
O9 Cd3 O10 C34 44.2(2) . . . . ?
O9 C38 N2 C39 -174.0(2) . . . . ?
O9 C38 N2 C40 5.7(4) . . . . ?
O8 Cd2 O3 C8 -113.5(3) 2_686 . . . ?
O8 Cd2 O3 C8 66.5(3) 1_444 . . . ?
O8 C22 C23 C28 -39.6(3) . . . . ?
O8 C22 C23 C24 141.4(2) . . . . ?
C26 Si1 C5 C4 -118.52(18) . . . . ?
C26 Si1 C5 C6 65.20(18) . . . . ?
C26 Si1 C19 C20 -156.18(19) . . . . ?
C26 Si1 C19 C18 32.8(2) . . . . ?
C26 Si1 C12 C11 67.15(19) . . . . ?
C26 Si1 C12 C13 -112.06(17) . . . . ?
C26 C27 C28 C23 -3.0(4) . . . . ?
C26 C25 C24 C23 -3.2(4) . . . . ?
O10 Cd3 O9 C38 55.6(2) 2_696 . . . ?
O10 Cd3 O9 C38 -124.4(2) . . . . ?
O10 Cd3 O10 C34 80(63) 2_696 . . . ?
C5 Si1 C26 C27 -83.96(19) . . . . ?
C5 Si1 C26 C25 95.65(19) . . . . ?
C5 Si1 C19 C20 -36.7(2) . . . . ?
C5 Si1 C19 C18 152.29(17) . . . . ?
C5 Si1 C12 C11 -56.41(19) . . . . ?
C5 Si1 C12 C13 124.39(17) . . . . ?
C2 C3 C4 C5 2.0(3) . . . . ?
C2 C7 C6 C5 1.3(3) . . . . ?
C19 Si1 C26 C27 34.2(2) . . . . ?
C19 Si1 C26 C25 -146.14(18) . . . . ?
C19 Si1 C5 C4 122.83(18) . . . . ?
C19 Si1 C5 C6 -53.44(19) . . . . ?
C19 Si1 C12 C11 -174.72(17) . . . . ?
C19 Si1 C12 C13 6.07(19) . . . . ?
C19 C20 C21 C16 0.0(4) . . . . ?
C19 C18 C17 C16 -0.3(4) . . . . ?
C1 Cd1 O4 C8 38.8(2) 1_544 . . . ?
C1 C2 C3 C4 176.42(19) . . . . ?
C1 C2 C7 C6 -178.1(2) . . . . ?
O3 Cd2 O3 C8 131(62) 2_575 . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C10 C9 C8 O4 14.3(3) . . . . ?
C10 C9 C8 O3 -165.1(2) . . . . ?
C10 C9 C14 C13 -1.3(3) . . . . ?
C8 C9 C10 C11 179.31(19) . . . . ?
C8 C9 C14 C13 179.7(2) . . . . ?
C12 Si1 C26 C27 151.10(17) . . . . ?
C12 Si1 C26 C25 -29.3(2) . . . . ?
C12 Si1 C5 C4 5.3(2) . . . . ?
C12 Si1 C5 C6 -170.95(16) . . . . ?
C12 Si1 C19 C20 84.5(2) . . . . ?
C12 Si1 C19 C18 -86.50(19) . . . . ?
C12 C13 C14 C9 1.2(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C13 C12 C11 C10 -0.8(3) . . . . ?
C3 C2 C1 Cd1 149.6(7) . . . 1_566 ?
C3 C2 C1 O1 11.5(3) . . . . ?
C3 C2 C1 O2 -169.77(19) . . . . ?
C3 C2 C7 C6 0.3(3) . . . . ?
C14 C9 C10 C11 0.4(3) . . . . ?
C14 C9 C8 O4 -166.7(2) . . . . ?
C14 C9 C8 O3 13.8(3) . . . . ?
C7 C2 C1 Cd1 -32.1(9) . . . 1_566 ?
C7 C2 C1 O1 -170.2(2) . . . . ?
C7 C2 C1 O2 8.5(3) . . . . ?
C7 C2 C3 C4 -1.9(3) . . . . ?
C37 C38 N2 C39 6.6(4) . . . . ?
C37 C38 N2 C40 -173.7(3) . . . . ?
C35 N3 C34 O10 0.0(4) . . . . ?
C35 N3 C34 C33 -179.7(3) . . . . ?
C36 N3 C34 O10 178.0(4) . . . . ?
C36 N3 C34 C33 -1.7(5) . . . . ?
O6 Cd1 O4 C8 -173.93(17) 1_545 . . . ?
O5 Cd1 O4 C8 129.64(17) 1_545 . . . ?
C22 C23 C28 C27 -178.7(2) . . . . ?
C22 C23 C24 C25 -178.3(2) . . . . ?
C15 Cd1 O4 C8 157.90(17) 1_545 . . . ?
C15 C16 C17 C18 -178.6(2) . . . . ?
C15 C16 C21 C20 178.7(2) . . . . ?
C27 C26 C25 C24 0.6(3) . . . . ?
C25 C26 C27 C28 2.4(3) . . . . ?
C4 C5 C6 C7 -1.1(3) . . . . ?
C28 C23 C24 C25 2.6(3) . . . . ?
C20 C19 C18 C17 -0.8(3) . . . . ?
C18 C19 C20 C21 0.9(4) . . . . ?
C17 C16 C15 Cd1 59(4) . . . 1_565 ?
C17 C16 C15 O6 175.7(2) . . . . ?
C17 C16 C15 O5 -4.5(3) . . . . ?
C17 C16 C21 C20 -1.0(4) . . . . ?
C24 C23 C28 C27 0.4(3) . . . . ?
C6 C5 C4 C3 -0.5(3) . . . . ?
C21 C16 C15 Cd1 -120(4) . . . 1_565 ?
C21 C16 C15 O6 -4.1(3) . . . . ?
C21 C16 C15 O5 175.8(2) . . . . ?
C21 C16 C17 C18 1.2(3) . . . . ?
C32 N1 C30 O12 -2.2(5) . . . . ?
C32 N1 C30 C29 178.0(3) . . . . ?
C31 N1 C30 O12 -175.1(3) . . . . ?
C31 N1 C30 C29 5.2(4) . . . . ?
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_exptl_crystal_recrystallization_method 'Solvothermal MOF Synthesis'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_c2c
_database_code_depnum_ccdc_archive 'CCDC 1032925'
_audit_update_record             
;
2014-11-11 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;
_audit_creation_date             2014-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.17 svn.r2891 for OlexSys, GUI svn.r4779)
;
_chemical_name_common            ?
_chemical_name_systematic        PCN-518
_chemical_formula_moiety         'C224 H128 Cd12 O64 Si8'
_chemical_formula_sum            'C224 H128 Cd12 O64 Si8'
_chemical_formula_weight         5416.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.567(5)
_cell_length_b                   14.332(3)
_cell_length_c                   25.354(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.200(2)
_cell_angle_gamma                90.00
_cell_volume                     8427(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.40
_cell_measurement_theta_min      2.73
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0599 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.8529.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11193
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.76
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_number_gt                8220
_reflns_number_total             9196
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         9196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0345P)²+10.3528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          'Olex2 Solvent Mask'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C21(H21), C25(H25), C26(H26), C31(H31), C32(H32),
 C38(H38), C40(H40), C42(H42), C3(H3), C9(H9), C10(H10), C12(H12), C13(H13),
 C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.164831(6) 0.532942(10) 0.967198(7) 0.03517(6) Uani 1 d . . 1 . . .
Cd2 Cd 0.2500 0.7500 1.0000 0.02759(6) Uani 1 d . . 2 S T P
Si1 Si 0.43612(2) 0.53502(4) 0.85835(3) 0.03394(13) Uani 1 d . . 1 . . .
C5 C 0.48920(9) 0.43695(15) 0.89081(10) 0.0354(5) Uani 1 d . . 1 . . .
C6 C 0.38544(9) 0.53936(15) 0.88983(10) 0.0373(5) Uani 1 d . . 1 . . .
O8 O 0.22427(7) 0.62220(11) 0.93340(7) 0.0424(4) Uani 1 d . . 1 . . .
O9 O 0.29178(7) 0.35377(11) 0.57382(7) 0.0440(4) Uani 1 d . . 1 . . .
O10 O 0.66241(6) 0.22659(12) 0.99166(7) 0.0433(4) Uani 1 d . . 1 . . .
O12 O 0.23214(9) 0.46945(12) 0.94527(11) 0.0619(5) Uani 1 d . . 1 . . .
C14 C 0.47716(9) 0.64755(15) 0.87575(10) 0.0379(5) Uani 1 d . . 1 . . .
C15 C 0.31703(9) 0.45805(14) 0.65473(10) 0.0364(5) Uani 1 d . . 1 . . .
C16 C 0.29640(10) 0.54482(16) 0.91934(11) 0.0418(5) Uani 1 d . . 1 . . .
C18 C 0.37109(11) 0.46013(16) 0.91204(13) 0.0488(6) Uani 1 d . . 1 . . .
H18 H 0.3919 0.4038 0.9174 0.059 Uiso 1 calc . . 1 R . .
C19 C 0.31172(10) 0.62497(16) 0.89988(11) 0.0410(5) Uani 1 d . . 1 . . .
H19 H 0.2921 0.6819 0.8967 0.049 Uiso 1 calc . . 1 R . .
C20 C 0.27594(9) 0.42340(15) 0.59202(10) 0.0374(5) Uani 1 d . . 1 . . .
C21 C 0.54804(9) 0.45271(15) 0.92289(10) 0.0357(5) Uani 1 d . . 1 . . .
H21 H 0.5619 0.5151 0.9309 0.043 Uiso 1 calc . . 1 R . .
C25 C 0.35522(10) 0.62242(15) 0.88506(11) 0.0411(5) Uani 1 d . . 1 . . .
H25 H 0.3650 0.6777 0.8714 0.049 Uiso 1 calc . . 1 R . .
C26 C 0.41061(10) 0.4598(2) 0.74295(12) 0.0538(7) Uani 1 d . . 1 . . .
H26 H 0.4501 0.4426 0.7618 0.065 Uiso 1 calc . . 1 R . .
C28 C 0.39078(9) 0.51221(14) 0.77533(10) 0.0358(5) Uani 1 d . . 1 . . .
C31 C 0.33323(11) 0.54032(18) 0.74400(12) 0.0528(7) Uani 1 d . . 1 . . .
H31 H 0.3184 0.5780 0.7641 0.063 Uiso 1 calc . . 1 R . .
C32 C 0.32727(12) 0.46250(17) 0.92630(14) 0.0523(6) Uani 1 d . . 1 . . .
H32 H 0.3180 0.4078 0.9410 0.063 Uiso 1 calc . . 1 R . .
C33 C 0.24821(11) 0.54529(17) 0.93365(12) 0.0444(5) Uani 1 d . . 1 . . .
C38 C 0.29704(11) 0.51493(19) 0.68436(12) 0.0526(7) Uani 1 d . . 1 . . .
H38 H 0.2584 0.5368 0.6639 0.063 Uiso 1 calc . . 1 R . .
C40 C 0.37429(10) 0.4321(2) 0.68393(12) 0.0517(7) Uani 1 d . . 1 . . .
H40 H 0.3889 0.3950 0.6634 0.062 Uiso 1 calc . . 1 R . .
C42 C 0.47096(10) 0.34379(17) 0.88081(14) 0.0544(7) Uani 1 d . . 1 . . .
H42 H 0.4308 0.3305 0.8593 0.065 Uiso 1 calc . . 1 R . .
O1 O 0.22934(7) 0.46759(13) 0.56350(8) 0.0543(5) Uani 1 d . . 1 . . .
O2 O 0.59234(7) 0.13046(12) 0.93276(10) 0.0578(5) Uani 1 d . . 1 . . .
C3 C 0.58701(9) 0.38015(16) 0.94356(10) 0.0373(5) Uani 1 d . . 1 . . .
H3 H 0.6271 0.3932 0.9653 0.045 Uiso 1 calc . . 1 R . .
O4 O 0.61904(9) 0.90757(13) 0.98230(9) 0.0661(6) Uani 1 d . . 1 . . .
O5 O 0.59696(10) 0.92781(16) 0.88835(11) 0.0720(6) Uani 1 d . . 1 . . .
C1 C 0.56852(8) 0.28904(15) 0.93312(10) 0.0335(4) Uani 1 d . . 1 . . .
C7 C 0.55039(10) 0.80350(16) 0.90907(12) 0.0465(6) Uani 1 d . . 1 . . .
C8 C 0.61089(9) 0.21076(16) 0.95399(11) 0.0386(5) Uani 1 d . . 1 . . .
C9 C 0.50540(11) 0.67973(18) 0.93529(12) 0.0489(6) Uani 1 d . . 1 . . .
H9 H 0.4996 0.6484 0.9649 0.059 Uiso 1 calc . . 1 R . .
C10 C 0.54158(12) 0.75633(18) 0.95193(13) 0.0533(7) Uani 1 d . . 1 . . .
H10 H 0.5605 0.7769 0.9927 0.064 Uiso 1 calc . . 1 R . .
C11 C 0.59136(11) 0.88530(17) 0.92792(13) 0.0502(6) Uani 1 d . . 1 . . .
C12 C 0.50985(10) 0.27050(17) 0.90143(14) 0.0516(7) Uani 1 d . . 1 . . .
H12 H 0.4964 0.2079 0.8939 0.062 Uiso 1 calc . . 1 R . .
C13 C 0.48577(11) 0.69616(18) 0.83363(12) 0.0507(6) Uani 1 d . . 1 . . .
H13 H 0.4670 0.6757 0.7928 0.061 Uiso 1 calc . . 1 R . .
C2 C 0.52138(12) 0.77445(19) 0.84986(13) 0.0543(7) Uani 1 d . . 1 . . .
H2 H 0.5256 0.8079 0.8199 0.065 Uiso 1 calc . . 1 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 O8 2.4869(17) . ?
Cd1 O12 2.3032(19) . ?
Cd1 C33 2.739(3) . ?
Cd1 O1 2.1945(17) 6_566 ?
Cd1 O2 2.1872(17) 3_455 ?
Cd1 O4 2.3041(19) 3_445 ?
Cd1 O5 2.450(2) 3_445 ?
Cd1 C11 2.717(2) 3_445 ?
Cd2 O8 2.3551(16) 7_567 ?
Cd2 O8 2.3552(16) . ?
Cd2 O9 2.2181(15) 6_566 ?
Cd2 O9 2.2181(15) 4_556 ?
Cd2 O10 2.2566(16) 5_667 ?
Cd2 O10 2.2566(16) 3_455 ?
Si1 C5 1.873(2) . ?
Si1 C6 1.871(2) . ?
Si1 C14 1.875(2) . ?
Si1 C28 1.875(2) . ?
C5 C21 1.384(3) . ?
C5 C42 1.401(3) . ?
C6 C18 1.400(3) . ?
C6 C25 1.408(3) . ?
O8 C33 1.271(3) . ?
O9 Cd2 2.2181(15) 4_546 ?
O9 C20 1.255(3) . ?
O10 Cd2 2.2565(16) 3_545 ?
O10 C8 1.250(3) . ?
O12 C33 1.254(3) . ?
C14 C9 1.396(3) . ?
C14 C13 1.384(4) . ?
C15 C20 1.507(3) . ?
C15 C38 1.378(3) . ?
C15 C40 1.379(3) . ?
C16 C19 1.387(3) . ?
C16 C32 1.398(3) . ?
C16 C33 1.491(3) . ?
C18 C32 1.378(4) . ?
C19 C25 1.379(3) . ?
C20 O1 1.258(3) . ?
C21 C3 1.378(3) . ?
C26 C28 1.392(3) . ?
C26 C40 1.385(3) . ?
C28 C31 1.395(3) . ?
C31 C38 1.387(3) . ?
C42 C12 1.384(3) . ?
O1 Cd1 2.1945(17) 6_565 ?
O2 Cd1 2.1872(17) 3_545 ?
O2 C8 1.264(3) . ?
C3 C1 1.375(3) . ?
O4 Cd1 2.3042(19) 3 ?
O4 C11 1.247(3) . ?
O5 Cd1 2.450(2) 3 ?
O5 C11 1.243(4) . ?
C1 C8 1.491(3) . ?
C1 C12 1.387(3) . ?
C7 C10 1.393(4) . ?
C7 C11 1.510(3) . ?
C7 C2 1.375(4) . ?
C9 C10 1.383(3) . ?
C11 Cd1 2.717(2) 3 ?
C13 C2 1.394(3) . ?

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
O8 Cd1 C33 27.62(6) . . ?
O8 Cd1 C11 137.53(8) . 3_445 ?
O12 Cd1 O8 54.67(6) . . ?
O12 Cd1 C33 27.09(7) . . ?
O12 Cd1 O4 105.49(8) . 3_445 ?
O12 Cd1 O5 84.78(8) . 3_445 ?
O12 Cd1 C11 96.16(8) . 3_445 ?
O1 Cd1 O8 95.89(6) 6_566 . ?
O1 Cd1 O12 89.45(8) 6_566 . ?
O1 Cd1 C33 91.99(8) 6_566 . ?
O1 Cd1 O4 90.08(7) 6_566 3_445 ?
O1 Cd1 O5 140.37(7) 6_566 3_445 ?
O1 Cd1 C11 115.88(8) 6_566 3_445 ?
O2 Cd1 O8 96.73(7) 3_455 . ?
O2 Cd1 O12 142.39(8) 3_455 . ?
O2 Cd1 C33 121.52(8) 3_455 . ?
O2 Cd1 O1 120.26(8) 3_455 6_566 ?
O2 Cd1 O4 97.54(8) 3_455 3_445 ?
O2 Cd1 O5 85.01(8) 3_455 3_445 ?
O2 Cd1 C11 90.93(7) 3_455 3_445 ?
O4 Cd1 O8 159.04(7) 3_445 . ?
O4 Cd1 C33 132.42(8) 3_445 . ?
O4 Cd1 O5 54.40(8) 3_445 3_445 ?
O4 Cd1 C11 27.19(8) 3_445 3_445 ?
O5 Cd1 O8 111.93(7) 3_445 . ?
O5 Cd1 C33 99.85(8) 3_445 . ?
O5 Cd1 C11 27.22(8) 3_445 3_445 ?
C11 Cd1 C33 118.80(8) 3_445 . ?
O8 Cd2 O8 180.00(9) 7_567 . ?
O9 Cd2 O8 93.77(6) 6_566 7_567 ?
O9 Cd2 O8 86.23(6) 4_556 7_567 ?
O9 Cd2 O8 86.23(6) 6_566 . ?
O9 Cd2 O8 93.77(6) 4_556 . ?
O9 Cd2 O9 180.00(8) 6_566 4_556 ?
O9 Cd2 O10 92.75(6) 4_556 5_667 ?
O9 Cd2 O10 87.25(6) 6_566 5_667 ?
O9 Cd2 O10 87.25(6) 4_556 3_455 ?
O9 Cd2 O10 92.75(6) 6_566 3_455 ?
O10 Cd2 O8 96.20(6) 5_667 . ?
O10 Cd2 O8 83.80(6) 3_455 . ?
O10 Cd2 O8 96.20(6) 3_455 7_567 ?
O10 Cd2 O8 83.80(6) 5_667 7_567 ?
O10 Cd2 O10 180.0 5_667 3_455 ?
C5 Si1 C14 108.38(10) . . ?
C5 Si1 C28 107.21(10) . . ?
C6 Si1 C5 112.44(11) . . ?
C6 Si1 C14 109.15(10) . . ?
C6 Si1 C28 106.43(10) . . ?
C28 Si1 C14 113.29(11) . . ?
C21 C5 Si1 121.88(17) . . ?
C21 C5 C42 117.0(2) . . ?
C42 C5 Si1 121.06(16) . . ?
C18 C6 Si1 122.56(17) . . ?
C18 C6 C25 117.7(2) . . ?
C25 C6 Si1 119.37(18) . . ?
Cd2 O8 Cd1 99.44(6) . . ?
C33 O8 Cd1 87.27(14) . . ?
C33 O8 Cd2 134.54(16) . . ?
C20 O9 Cd2 136.37(14) . 4_546 ?
C8 O10 Cd2 142.52(16) . 3_545 ?
C33 O12 Cd1 96.18(15) . . ?
C9 C14 Si1 118.85(19) . . ?
C13 C14 Si1 123.20(17) . . ?
C13 C14 C9 117.6(2) . . ?
C38 C15 C20 119.8(2) . . ?
C38 C15 C40 119.0(2) . . ?
C40 C15 C20 121.3(2) . . ?
C19 C16 C32 119.2(2) . . ?
C19 C16 C33 121.2(2) . . ?
C32 C16 C33 119.6(2) . . ?
C32 C18 C6 121.1(2) . . ?
C25 C19 C16 120.3(2) . . ?
O9 C20 C15 116.72(19) . . ?
O9 C20 O1 127.0(2) . . ?
O1 C20 C15 116.33(19) . . ?
C3 C21 C5 121.6(2) . . ?
C19 C25 C6 121.2(2) . . ?
C40 C26 C28 121.8(2) . . ?
C26 C28 Si1 122.39(17) . . ?
C26 C28 C31 116.4(2) . . ?
C31 C28 Si1 120.95(17) . . ?
C38 C31 C28 121.9(2) . . ?
C18 C32 C16 120.4(2) . . ?
O8 C33 Cd1 65.11(13) . . ?
O8 C33 C16 119.3(2) . . ?
O12 C33 Cd1 56.74(13) . . ?
O12 C33 O8 121.7(2) . . ?
O12 C33 C16 119.0(2) . . ?
C16 C33 Cd1 174.71(18) . . ?
C15 C38 C31 120.2(2) . . ?
C15 C40 C26 120.5(2) . . ?
C12 C42 C5 121.8(2) . . ?
C20 O1 Cd1 130.77(15) . 6_565 ?
C8 O2 Cd1 109.11(14) . 3_545 ?
C1 C3 C21 120.81(19) . . ?
C11 O4 Cd1 95.18(17) . 3 ?
C11 O5 Cd1 88.46(16) . 3 ?
C3 C1 C8 120.62(19) . . ?
C3 C1 C12 119.2(2) . . ?
C12 C1 C8 120.1(2) . . ?
C10 C7 C11 120.0(2) . . ?
C2 C7 C10 119.1(2) . . ?
C2 C7 C11 120.9(3) . . ?
O10 C8 O2 123.0(2) . . ?
O10 C8 C1 119.4(2) . . ?
O2 C8 C1 117.64(19) . . ?
C10 C9 C14 121.3(3) . . ?
C9 C10 C7 120.2(2) . . ?
O4 C11 Cd1 57.62(13) . 3 ?
O4 C11 C7 119.6(3) . . ?
O5 C11 Cd1 64.32(14) . 3 ?
O5 C11 O4 121.9(2) . . ?
O5 C11 C7 118.5(2) . . ?
C7 C11 Cd1 177.1(2) . 3 ?
C42 C12 C1 119.6(2) . . ?
C14 C13 C2 121.4(2) . . ?
C7 C2 C13 120.3(3) . . ?

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
Cd1 O8 C33 O12 3.7(3) . . . . ?
Cd1 O8 C33 C16 -176.7(2) . . . . ?
Cd1 O12 C33 O8 -4.0(3) . . . . ?
Cd1 O12 C33 C16 176.4(2) . . . . ?
Cd1 O2 C8 O10 -4.2(3) 3_545 . . . ?
Cd1 O2 C8 C1 176.52(16) 3_545 . . . ?
Cd1 O4 C11 O5 2.1(3) 3 . . . ?
Cd1 O4 C11 C7 -178.8(2) 3 . . . ?
Cd1 O5 C11 O4 -2.0(3) 3 . . . ?
Cd1 O5 C11 C7 179.0(2) 3 . . . ?
Cd2 O8 C33 Cd1 100.57(18) . . . . ?
Cd2 O8 C33 O12 104.3(3) . . . . ?
Cd2 O8 C33 C16 -76.2(3) . . . . ?
Cd2 O9 C20 C15 163.92(17) 4_546 . . . ?
Cd2 O9 C20 O1 -16.1(4) 4_546 . . . ?
Cd2 O10 C8 O2 80.2(3) 3_545 . . . ?
Cd2 O10 C8 C1 -100.6(3) 3_545 . . . ?
Si1 C5 C21 C3 -176.08(18) . . . . ?
Si1 C5 C42 C12 176.1(2) . . . . ?
Si1 C6 C18 C32 -170.0(2) . . . . ?
Si1 C6 C25 C19 170.84(18) . . . . ?
Si1 C14 C9 C10 172.6(2) . . . . ?
Si1 C14 C13 C2 -173.4(2) . . . . ?
Si1 C28 C31 C38 -172.4(2) . . . . ?
C5 Si1 C6 C18 -26.7(2) . . . . ?
C5 Si1 C6 C25 160.79(17) . . . . ?
C5 Si1 C14 C9 -70.9(2) . . . . ?
C5 Si1 C14 C13 102.5(2) . . . . ?
C5 Si1 C28 C26 -26.1(2) . . . . ?
C5 Si1 C28 C31 148.1(2) . . . . ?
C5 C21 C3 C1 -0.3(4) . . . . ?
C5 C42 C12 C1 0.3(5) . . . . ?
C6 Si1 C5 C21 -119.3(2) . . . . ?
C6 Si1 C5 C42 64.1(2) . . . . ?
C6 Si1 C14 C9 51.8(2) . . . . ?
C6 Si1 C14 C13 -134.8(2) . . . . ?
C6 Si1 C28 C26 -146.6(2) . . . . ?
C6 Si1 C28 C31 27.6(2) . . . . ?
C6 C18 C32 C16 -0.6(4) . . . . ?
O8 Cd1 O12 C33 2.15(15) . . . . ?
O8 Cd1 C33 O12 -176.2(3) . . . . ?
O8 Cd1 C33 C16 147(2) . . . . ?
O8 Cd2 O8 Cd1 -70(12) 7_567 . . . ?
O8 Cd2 O8 C33 -166(12) 7_567 . . . ?
O9 Cd2 O8 Cd1 60.52(6) 6_566 . . . ?
O9 Cd2 O8 Cd1 -119.48(6) 4_556 . . . ?
O9 Cd2 O8 C33 -35.0(2) 6_566 . . . ?
O9 Cd2 O8 C33 145.0(2) 4_556 . . . ?
O9 C20 O1 Cd1 -15.0(4) . . . 6_565 ?
O10 Cd2 O8 Cd1 147.34(6) 5_667 . . . ?
O10 Cd2 O8 Cd1 -32.66(6) 3_455 . . . ?
O10 Cd2 O8 C33 51.8(2) 5_667 . . . ?
O10 Cd2 O8 C33 -128.2(2) 3_455 . . . ?
O12 Cd1 O8 Cd2 -136.85(10) . . . . ?
O12 Cd1 O8 C33 -2.12(15) . . . . ?
O12 Cd1 C33 O8 176.2(3) . . . . ?
O12 Cd1 C33 C16 -36.5(18) . . . . ?
C14 Si1 C5 C21 1.5(2) . . . . ?
C14 Si1 C5 C42 -175.1(2) . . . . ?
C14 Si1 C6 C18 -147.0(2) . . . . ?
C14 Si1 C6 C25 40.5(2) . . . . ?
C14 Si1 C28 C26 93.5(2) . . . . ?
C14 Si1 C28 C31 -92.3(2) . . . . ?
C14 C9 C10 C7 0.3(4) . . . . ?
C14 C13 C2 C7 2.1(4) . . . . ?
C15 C20 O1 Cd1 164.98(16) . . . 6_565 ?
C16 C19 C25 C6 -0.7(4) . . . . ?
C18 C6 C25 C19 -2.1(3) . . . . ?
C19 C16 C32 C18 -2.2(4) . . . . ?
C19 C16 C33 Cd1 -152.4(18) . . . . ?
C19 C16 C33 O8 -6.6(4) . . . . ?
C19 C16 C33 O12 173.0(2) . . . . ?
C20 C15 C38 C31 174.2(3) . . . . ?
C20 C15 C40 C26 -175.9(3) . . . . ?
C21 C5 C42 C12 -0.7(4) . . . . ?
C21 C3 C1 C8 178.2(2) . . . . ?
C21 C3 C1 C12 -0.1(4) . . . . ?
C25 C6 C18 C32 2.7(4) . . . . ?
C26 C28 C31 C38 2.1(4) . . . . ?
C28 Si1 C5 C21 124.1(2) . . . . ?
C28 Si1 C5 C42 -52.5(2) . . . . ?
C28 Si1 C6 C18 90.4(2) . . . . ?
C28 Si1 C6 C25 -82.11(19) . . . . ?
C28 Si1 C14 C9 170.21(18) . . . . ?
C28 Si1 C14 C13 -16.4(2) . . . . ?
C28 C26 C40 C15 1.7(5) . . . . ?
C28 C31 C38 C15 1.9(5) . . . . ?
C32 C16 C19 C25 2.8(4) . . . . ?
C32 C16 C33 Cd1 27(2) . . . . ?
C32 C16 C33 O8 172.6(2) . . . . ?
C32 C16 C33 O12 -7.8(4) . . . . ?
C33 Cd1 O8 Cd2 -134.74(16) . . . . ?
C33 C16 C19 C25 -178.0(2) . . . . ?
C33 C16 C32 C18 178.6(3) . . . . ?
C38 C15 C20 O9 -161.4(2) . . . . ?
C38 C15 C20 O1 18.7(4) . . . . ?
C38 C15 C40 C26 2.5(4) . . . . ?
C40 C15 C20 O9 17.0(4) . . . . ?
C40 C15 C20 O1 -163.0(3) . . . . ?
C40 C15 C38 C31 -4.2(4) . . . . ?
C40 C26 C28 Si1 170.5(2) . . . . ?
C40 C26 C28 C31 -3.9(4) . . . . ?
C42 C5 C21 C3 0.7(4) . . . . ?
O1 Cd1 O8 Cd2 -51.73(7) 6_566 . . . ?
O1 Cd1 O8 C33 83.01(15) 6_566 . . . ?
O1 Cd1 O12 C33 -95.47(17) 6_566 . . . ?
O1 Cd1 C33 O8 -98.91(14) 6_566 . . . ?
O1 Cd1 C33 O12 84.88(18) 6_566 . . . ?
O1 Cd1 C33 C16 48.4(19) 6_566 . . . ?
O2 Cd1 O8 Cd2 69.76(7) 3_455 . . . ?
O2 Cd1 O8 C33 -155.50(15) 3_455 . . . ?
O2 Cd1 O12 C33 49.0(2) 3_455 . . . ?
O2 Cd1 C33 O8 28.89(17) 3_455 . . . ?
O2 Cd1 C33 O12 -147.32(17) 3_455 . . . ?
O2 Cd1 C33 C16 176.2(19) 3_455 . . . ?
C3 C1 C8 O10 15.0(3) . . . . ?
C3 C1 C8 O2 -165.7(2) . . . . ?
C3 C1 C12 C42 0.1(4) . . . . ?
O4 Cd1 O8 Cd2 -157.60(15) 3_445 . . . ?
O4 Cd1 O8 C33 -22.9(2) 3_445 . . . ?
O4 Cd1 O12 C33 174.60(17) 3_445 . . . ?
O4 Cd1 C33 O8 169.15(12) 3_445 . . . ?
O4 Cd1 C33 O12 -7.1(2) 3_445 . . . ?
O4 Cd1 C33 C16 -43.5(19) 3_445 . . . ?
O5 Cd1 O8 Cd2 157.07(7) 3_445 . . . ?
O5 Cd1 O8 C33 -68.19(16) 3_445 . . . ?
O5 Cd1 O12 C33 123.79(18) 3_445 . . . ?
O5 Cd1 C33 O8 119.06(14) 3_445 . . . ?
O5 Cd1 C33 O12 -57.15(18) 3_445 . . . ?
O5 Cd1 C33 C16 -93.6(19) 3_445 . . . ?
C8 C1 C12 C42 -178.2(3) . . . . ?
C9 C14 C13 C2 0.1(4) . . . . ?
C10 C7 C11 Cd1 -16(4) . . . 3 ?
C10 C7 C11 O4 3.2(4) . . . . ?
C10 C7 C11 O5 -177.8(3) . . . . ?
C10 C7 C2 C13 -3.0(4) . . . . ?
C11 Cd1 O8 Cd2 168.56(8) 3_445 . . . ?
C11 Cd1 O8 C33 -56.70(17) 3_445 . . . ?
C11 Cd1 O12 C33 148.55(17) 3_445 . . . ?
C11 Cd1 C33 O8 139.91(13) 3_445 . . . ?
C11 Cd1 C33 O12 -36.3(2) 3_445 . . . ?
C11 Cd1 C33 C16 -72.8(19) 3_445 . . . ?
C11 C7 C10 C9 -178.1(2) . . . . ?
C11 C7 C2 C13 177.0(3) . . . . ?
C12 C1 C8 O10 -166.8(2) . . . . ?
C12 C1 C8 O2 12.5(4) . . . . ?
C13 C14 C9 C10 -1.2(4) . . . . ?
C2 C7 C10 C9 1.9(4) . . . . ?
C2 C7 C11 Cd1 164(3) . . . 3 ?
C2 C7 C11 O4 -176.8(3) . . . . ?
C2 C7 C11 O5 2.2(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.299 -0.791 -0.602 4250.2 153.1 ?

_exptl_crystal_recrystallization_method 'Solvothermal MOF Synthesis'
_chemical_properties_physical    Moisture-sensitive
