#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:52:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180521 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/90/7219037.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7219037
loop_
_publ_author_name
'Zhang, Muwei'
'Bosch, Mathieu'
'Zhou, Hong-Cai'
_publ_section_title
;
 Pore-controlled formation of 0D metal complexes in anionic 3D
 metal--organic frameworks
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              996
_journal_paper_doi               10.1039/C4CE02261K
_journal_volume                  17
_journal_year                    2015
_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_name_systematic        'PCN-514-DMA complex'
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.17 svn.r2891 for OlexSys, GUI svn.r4779)
;
_audit_update_record
;
2014-11-11 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                115.6630(10)
_cell_angle_beta                 113.6270(10)
_cell_angle_gamma                97.603(2)
_cell_formula_units_Z            1
_cell_length_a                   14.0970(19)
_cell_length_b                   14.2015(19)
_cell_length_c                   14.2649(19)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      2.63
_cell_volume                     2190.6(5)
_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)'
_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_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_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_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_primary    colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_recrystallization_method 'Solvothermal MOF Synthesis'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.071
_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_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0239
_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
_reflns_number_gt                8687
_reflns_number_total             9495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02261k2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
'Adding full bibliography for 7219037--7219199.cif.'
_cod_database_code               7219037
#BEGIN Tags that were not found in dictionaries:
_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)
;
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
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_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 . . .
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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) . .
