#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003717.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_7003717
loop_
_publ_author_name
'Burrows, Andrew D.'
'Cassar, Kevin'
'Düren, Tina'
'Friend, Richard M. W.'
'Mahon, Mary F.'
'Rigby, Sean P.'
'Savarese, Teresa L.'
_publ_section_title
;
 Syntheses, structures and properties of cadmium benzenedicarboxylate
 metal--organic frameworks
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              2465
_journal_page_last               2474
_journal_paper_doi               10.1039/b718947h
_journal_year                    2008
_chemical_formula_sum            'C36 H40 Cd3 N4 O16'
_chemical_formula_weight         1121.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                75.459(1)
_cell_angle_beta                 88.924(1)
_cell_angle_gamma                87.271(1)
_cell_formula_units_Z            2
_cell_length_a                   10.1270(1)
_cell_length_b                   12.6120(1)
_cell_length_c                   16.6790(2)
_cell_measurement_reflns_used    35550
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.999
_cell_measurement_theta_min      2.910
_cell_volume                     2059.64(4)
_computing_data_reduction
'Denzo & Scalepack (otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       KappaCCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46686
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.424
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         12980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0265
_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)+(0.0243P)²+1.0234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                11342
_reflns_number_total             12980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718947h.txt
_cod_data_source_block           compound_3_h04adb1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2059.65(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003717
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.060110(11) -0.218617(10) -0.102688(7) 0.01412(4) Uani 1 1 d . . .
Cd2 Cd 0.0000 0.0000 0.0000 0.01277(4) Uani 1 2 d S . .
Cd3 Cd 0.591850(11) -0.721051(10) 0.400527(7) 0.01347(4) Uani 1 1 d . . .
Cd4 Cd 0.5000 -0.5000 0.5000 0.01286(4) Uani 1 2 d S . .
O1 O 0.14845(13) -0.13934(11) 0.00971(9) 0.0230(3) Uani 1 1 d . . .
O2 O 0.10229(14) -0.29714(11) -0.01955(9) 0.0243(3) Uani 1 1 d . . .
O3 O 0.48774(14) -0.58606(11) 0.30941(8) 0.0239(3) Uani 1 1 d . . .
O4 O 0.47091(16) -0.44126(12) 0.36444(9) 0.0282(3) Uani 1 1 d . . .
O5 O 0.04950(15) -0.08772(11) -0.18960(9) 0.0258(3) Uani 1 1 d . . .
O6 O 0.02794(15) 0.05982(11) -0.13755(8) 0.0251(3) Uani 1 1 d . . .
O7 O 0.44793(13) 0.19768(11) -0.50565(9) 0.0231(3) Uani 1 1 d . . .
O8 O 0.36654(13) 0.35709(11) -0.48496(8) 0.0216(3) Uani 1 1 d . . .
O9 O -0.27443(13) -0.13409(12) -0.12321(8) 0.0224(3) Uani 1 1 d . . .
O10 O -0.16262(12) -0.11599(10) -0.01564(8) 0.0183(2) Uani 1 1 d . . .
O11 O -0.06441(16) -0.29206(12) -0.21228(9) 0.0283(3) Uani 1 1 d . . .
O12 O -0.17036(16) -0.37287(13) -0.01954(9) 0.0317(3) Uani 1 1 d . . .
O13 O 0.79840(12) -0.63506(11) 0.37680(8) 0.0212(3) Uani 1 1 d . . .
O14 O 0.67807(12) -0.61682(10) 0.48486(8) 0.0181(2) Uani 1 1 d . . .
O15 O 0.72666(14) -0.87079(12) 0.47264(9) 0.0261(3) Uani 1 1 d . . .
O16 O 0.55569(15) -0.81017(11) 0.30076(9) 0.0253(3) Uani 1 1 d . . .
N1 N -0.09859(16) -0.23648(15) -0.35010(10) 0.0257(4) Uani 1 1 d . . .
N2 N -0.16482(19) -0.40326(15) 0.12080(11) 0.0289(4) Uani 1 1 d . . .
N3 N 0.57713(16) -0.71282(15) 0.16646(10) 0.0240(3) Uani 1 1 d . . .
N4 N 0.73207(19) -0.92438(15) 0.61289(11) 0.0308(4) Uani 1 1 d . . .
C1 C 0.15699(17) -0.24134(15) 0.02288(11) 0.0184(3) Uani 1 1 d . . .
C2 C 0.23855(17) -0.30470(15) 0.09522(11) 0.0185(3) Uani 1 1 d . . .
C3 C 0.2855(2) -0.25176(16) 0.15184(13) 0.0276(4) Uani 1 1 d . . .
H3 H 0.2698 -0.1749 0.1435 0.033 Uiso 1 1 calc R . .
C4 C 0.3557(2) -0.31113(16) 0.22083(13) 0.0279(4) Uani 1 1 d . . .
H4 H 0.3860 -0.2750 0.2601 0.033 Uiso 1 1 calc R . .
C5 C 0.38141(18) -0.42330(15) 0.23235(11) 0.0181(3) Uani 1 1 d . . .
C6 C 0.33748(19) -0.47532(15) 0.17432(12) 0.0212(4) Uani 1 1 d . . .
H6 H 0.3571 -0.5515 0.1812 0.025 Uiso 1 1 calc R . .
C7 C 0.26505(19) -0.41684(16) 0.10617(12) 0.0215(4) Uani 1 1 d . . .
H7 H 0.2338 -0.4532 0.0672 0.026 Uiso 1 1 calc R . .
C8 C 0.45330(17) -0.48881(15) 0.30847(11) 0.0175(3) Uani 1 1 d . . .
C9 C 0.06899(17) 0.01029(15) -0.19013(11) 0.0180(3) Uani 1 1 d . . .
C10 C 0.14860(18) 0.07415(15) -0.26198(11) 0.0178(3) Uani 1 1 d . . .
C11 C 0.1428(2) 0.18811(16) -0.28249(13) 0.0253(4) Uani 1 1 d . . .
H11 H 0.0884 0.2262 -0.2509 0.030 Uiso 1 1 calc R . .
C12 C 0.2161(2) 0.24695(16) -0.34906(13) 0.0254(4) Uani 1 1 d . . .
H12 H 0.2109 0.3248 -0.3630 0.030 Uiso 1 1 calc R . .
C13 C 0.29693(17) 0.19177(14) -0.39511(11) 0.0176(3) Uani 1 1 d . . .
C14 C 0.3031(2) 0.07763(15) -0.37418(12) 0.0230(4) Uani 1 1 d . . .
H14 H 0.3587 0.0394 -0.4051 0.028 Uiso 1 1 calc R . .
C15 C 0.2285(2) 0.01907(16) -0.30850(12) 0.0232(4) Uani 1 1 d . . .
H15 H 0.2322 -0.0588 -0.2954 0.028 Uiso 1 1 calc R . .
C16 C 0.37694(17) 0.25457(15) -0.46688(11) 0.0179(3) Uani 1 1 d . . .
C17 C -0.26808(17) -0.10106(15) -0.05874(11) 0.0178(3) Uani 1 1 d . . .
C18 C -0.38729(17) -0.04747(15) -0.02842(12) 0.0182(3) Uani 1 1 d . . .
C19 C -0.50089(18) -0.02294(16) -0.07727(12) 0.0217(4) Uani 1 1 d . . .
H19 H -0.5013 -0.0387 -0.1300 0.026 Uiso 1 1 calc R . .
C20 C -0.38689(18) -0.02447(16) 0.04878(12) 0.0214(4) Uani 1 1 d . . .
H20 H -0.3099 -0.0412 0.0821 0.026 Uiso 1 1 calc R . .
C21 C -0.0294(2) -0.24258(16) -0.28367(12) 0.0229(4) Uani 1 1 d . . .
H21 H 0.0524 -0.2074 -0.2899 0.028 Uiso 1 1 calc R . .
C22 C -0.0532(2) -0.1791(2) -0.43180(14) 0.0356(5) Uani 1 1 d . . .
H22A H -0.1142 -0.1165 -0.4545 0.053 Uiso 1 1 calc R . .
H22B H -0.0503 -0.2292 -0.4683 0.053 Uiso 1 1 calc R . .
H22C H 0.0354 -0.1530 -0.4278 0.053 Uiso 1 1 calc R . .
C23 C -0.2254(2) -0.2876(3) -0.34474(16) 0.0420(6) Uani 1 1 d . . .
H23A H -0.2433 -0.3259 -0.2871 0.063 Uiso 1 1 calc R . .
H23B H -0.2229 -0.3402 -0.3792 0.063 Uiso 1 1 calc R . .
H23C H -0.2954 -0.2311 -0.3643 0.063 Uiso 1 1 calc R . .
C24 C -0.1219(2) -0.41789(16) 0.04905(13) 0.0275(4) Uani 1 1 d . . .
H24 H -0.0476 -0.4671 0.0499 0.033 Uiso 1 1 calc R . .
C25 C -0.2765(3) -0.3285(3) 0.12547(18) 0.0524(7) Uani 1 1 d . . .
H25A H -0.2443 -0.2577 0.1289 0.079 Uiso 1 1 calc R . .
H25B H -0.3297 -0.3592 0.1748 0.079 Uiso 1 1 calc R . .
H25C H -0.3309 -0.3181 0.0759 0.079 Uiso 1 1 calc R . .
C26 C -0.0927(3) -0.4534(2) 0.19712(14) 0.0387(5) Uani 1 1 d . . .
H26A H -0.0286 -0.5094 0.1871 0.058 Uiso 1 1 calc R . .
H26B H -0.1552 -0.4874 0.2405 0.058 Uiso 1 1 calc R . .
H26C H -0.0462 -0.3969 0.2149 0.058 Uiso 1 1 calc R . .
C27 C 0.78403(17) -0.60209(14) 0.44114(11) 0.0166(3) Uani 1 1 d . . .
C28 C 0.89530(16) -0.54801(14) 0.47142(11) 0.0173(3) Uani 1 1 d . . .
C29 C 1.00721(18) -0.52083(16) 0.42203(12) 0.0204(4) Uani 1 1 d . . .
H29 H 1.0121 -0.5351 0.3687 0.024 Uiso 1 1 calc R . .
C30 C 0.88822(18) -0.52704(16) 0.54961(12) 0.0204(4) Uani 1 1 d . . .
H30 H 0.8120 -0.5454 0.5835 0.024 Uiso 1 1 calc R . .
C31 C 0.6887(2) -0.92833(17) 0.53983(13) 0.0264(4) Uani 1 1 d . . .
H31 H 0.6232 -0.9793 0.5386 0.032 Uiso 1 1 calc R . .
C32 C 0.8302(3) -0.8469(3) 0.62045(18) 0.0551(8) Uani 1 1 d . . .
H32A H 0.9114 -0.8871 0.6440 0.083 Uiso 1 1 calc R . .
H32B H 0.7958 -0.8017 0.6568 0.083 Uiso 1 1 calc R . .
H32C H 0.8494 -0.7997 0.5656 0.083 Uiso 1 1 calc R . .
C33 C 0.6811(3) -0.9940(3) 0.68927(17) 0.0550(8) Uani 1 1 d . . .
H33A H 0.6190 -1.0443 0.6760 0.083 Uiso 1 1 calc R . .
H33B H 0.6355 -0.9483 0.7217 0.083 Uiso 1 1 calc R . .
H33C H 0.7546 -1.0363 0.7215 0.083 Uiso 1 1 calc R . .
C34 C 0.5156(2) -0.77748(16) 0.22820(12) 0.0227(4) Uani 1 1 d . . .
H34 H 0.4323 -0.8018 0.2165 0.027 Uiso 1 1 calc R . .
C35 C 0.7029(3) -0.6689(3) 0.17920(17) 0.0517(8) Uani 1 1 d . . .
H35A H 0.6930 -0.5889 0.1683 0.078 Uiso 1 1 calc R . .
H35B H 0.7693 -0.6886 0.1413 0.078 Uiso 1 1 calc R . .
H35C H 0.7312 -0.6996 0.2365 0.078 Uiso 1 1 calc R . .
C36 C 0.5204(2) -0.6801(2) 0.08376(13) 0.0346(5) Uani 1 1 d . . .
H36A H 0.4321 -0.7089 0.0851 0.052 Uiso 1 1 calc R . .
H36B H 0.5771 -0.7093 0.0454 0.052 Uiso 1 1 calc R . .
H36C H 0.5140 -0.5999 0.0652 0.052 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
O2 Cd1 O5 99.65(5) . . ?
O2 Cd1 O11 109.89(6) . . ?
O5 Cd1 O11 83.56(5) . . ?
O2 Cd1 O9 150.36(5) . . ?
O5 Cd1 O9 98.13(5) . . ?
O11 Cd1 O9 95.49(5) . . ?
O2 Cd1 O10 97.90(5) . . ?
O5 Cd1 O10 100.29(5) . . ?
O11 Cd1 O10 150.97(5) . . ?
O9 Cd1 O10 55.50(4) . . ?
O2 Cd1 O12 80.12(5) . . ?
O5 Cd1 O12 173.35(5) . . ?
O11 Cd1 O12 90.25(5) . . ?
O9 Cd1 O12 84.86(5) . . ?
O10 Cd1 O12 86.31(5) . . ?
O1 Cd2 O1 180.00(10) . 2 ?
O1 Cd2 O6 87.00(5) . 2 ?
O1 Cd2 O6 93.00(5) 2 2 ?
O1 Cd2 O6 93.00(5) . . ?
O1 Cd2 O6 87.00(5) 2 . ?
O6 Cd2 O6 180.00(11) 2 . ?
O1 Cd2 O10 88.57(5) . . ?
O1 Cd2 O10 91.43(5) 2 . ?
O6 Cd2 O10 87.93(5) 2 . ?
O6 Cd2 O10 92.07(5) . . ?
O1 Cd2 O10 91.43(5) . 2 ?
O1 Cd2 O10 88.57(5) 2 2 ?
O6 Cd2 O10 92.07(5) 2 2 ?
O6 Cd2 O10 87.93(5) . 2 ?
O10 Cd2 O10 180.00(7) . 2 ?
O7 Cd3 O3 108.87(5) 1_546 . ?
O7 Cd3 O16 99.18(5) 1_546 . ?
O3 Cd3 O16 80.98(5) . . ?
O7 Cd3 O15 80.62(5) 1_546 . ?
O3 Cd3 O15 167.89(5) . . ?
O16 Cd3 O15 90.22(5) . . ?
O7 Cd3 O14 94.53(5) 1_546 . ?
O3 Cd3 O14 98.47(5) . . ?
O16 Cd3 O14 165.69(5) . . ?
O15 Cd3 O14 88.00(5) . . ?
O7 Cd3 O13 145.91(5) 1_546 . ?
O3 Cd3 O13 93.01(5) . . ?
O16 Cd3 O13 110.10(5) . . ?
O15 Cd3 O13 82.16(5) . . ?
O14 Cd3 O13 55.60(4) . . ?
O4 Cd4 O4 180.000(1) . 2_646 ?
O4 Cd4 O8 85.42(5) . 2_655 ?
O4 Cd4 O8 94.58(5) 2_646 2_655 ?
O4 Cd4 O8 94.58(5) . 1_546 ?
O4 Cd4 O8 85.42(5) 2_646 1_546 ?
O8 Cd4 O8 180.00(4) 2_655 1_546 ?
O4 Cd4 O14 92.82(5) . . ?
O4 Cd4 O14 87.18(5) 2_646 . ?
O8 Cd4 O14 91.43(5) 2_655 . ?
O8 Cd4 O14 88.57(5) 1_546 . ?
O4 Cd4 O14 87.18(5) . 2_646 ?
O4 Cd4 O14 92.82(5) 2_646 2_646 ?
O8 Cd4 O14 88.57(5) 2_655 2_646 ?
O8 Cd4 O14 91.43(5) 1_546 2_646 ?
O14 Cd4 O14 180.0 . 2_646 ?
C1 O1 Cd2 141.55(12) . . ?
C1 O2 Cd1 118.47(11) . . ?
C8 O3 Cd3 133.80(12) . . ?
C8 O4 Cd4 133.36(12) . . ?
C9 O5 Cd1 132.45(12) . . ?
C9 O6 Cd2 130.76(12) . . ?
C16 O7 Cd3 119.60(12) . 1_564 ?
C16 O8 Cd4 138.19(12) . 1_564 ?
C17 O9 Cd1 92.02(11) . . ?
C17 O10 Cd2 132.78(11) . . ?
C17 O10 Cd1 91.01(11) . . ?
Cd2 O10 Cd1 103.16(5) . . ?
C21 O11 Cd1 123.31(13) . . ?
C24 O12 Cd1 117.21(13) . . ?
C27 O13 Cd3 90.96(10) . . ?
C27 O14 Cd4 132.60(11) . . ?
C27 O14 Cd3 91.36(11) . . ?
Cd4 O14 Cd3 102.93(5) . . ?
C31 O15 Cd3 119.83(13) . . ?
C34 O16 Cd3 132.26(13) . . ?
C21 N1 C22 121.93(18) . . ?
C21 N1 C23 120.85(18) . . ?
C22 N1 C23 117.22(18) . . ?
C24 N2 C25 121.1(2) . . ?
C24 N2 C26 120.7(2) . . ?
C25 N2 C26 117.9(2) . . ?
C34 N3 C35 120.67(19) . . ?
C34 N3 C36 121.41(17) . . ?
C35 N3 C36 117.90(19) . . ?
C31 N4 C32 121.0(2) . . ?
C31 N4 C33 121.8(2) . . ?
C32 N4 C33 117.2(2) . . ?
O1 C1 O2 125.54(17) . . ?
O1 C1 C2 117.99(17) . . ?
O2 C1 C2 116.47(16) . . ?
C3 C2 C7 119.95(17) . . ?
C3 C2 C1 120.00(16) . . ?
C7 C2 C1 120.04(17) . . ?
C2 C3 C4 120.08(18) . . ?
C5 C4 C3 120.12(18) . . ?
C6 C5 C4 119.58(17) . . ?
C6 C5 C8 120.02(16) . . ?
C4 C5 C8 120.38(17) . . ?
C5 C6 C7 120.53(17) . . ?
C6 C7 C2 119.69(17) . . ?
O4 C8 O3 126.75(17) . . ?
O4 C8 C5 116.73(16) . . ?
O3 C8 C5 116.51(16) . . ?
O6 C9 O5 126.50(17) . . ?
O6 C9 C10 117.17(16) . . ?
O5 C9 C10 116.32(16) . . ?
C11 C10 C15 119.37(17) . . ?
C11 C10 C9 120.60(16) . . ?
C15 C10 C9 120.02(16) . . ?
C10 C11 C12 120.51(18) . . ?
C13 C12 C11 120.08(17) . . ?
C12 C13 C14 119.29(16) . . ?
C12 C13 C16 120.48(16) . . ?
C14 C13 C16 120.23(16) . . ?
C15 C14 C13 120.57(17) . . ?
C14 C15 C10 120.17(17) . . ?
O8 C16 O7 125.28(16) . . ?
O8 C16 C13 118.36(16) . . ?
O7 C16 C13 116.34(16) . . ?
O9 C17 O10 121.31(16) . . ?
O9 C17 C18 120.04(16) . . ?
O10 C17 C18 118.59(16) . . ?
C20 C18 C19 119.83(16) . . ?
C20 C18 C17 120.39(16) . . ?
C19 C18 C17 119.76(16) . . ?
C20 C19 C18 120.17(17) 2_455 . ?
C18 C20 C19 120.00(17) . 2_455 ?
O11 C21 N1 123.87(19) . . ?
O12 C24 N2 125.5(2) . . ?
O13 C27 O14 121.87(16) . . ?
O13 C27 C28 119.97(16) . . ?
O14 C27 C28 118.09(16) . . ?
C29 C28 C30 119.81(16) . . ?
C29 C28 C27 119.98(16) . . ?
C30 C28 C27 120.20(16) . . ?
C30 C29 C28 120.30(17) 2_746 . ?
C29 C30 C28 119.90(17) 2_746 . ?
O15 C31 N4 125.1(2) . . ?
O16 C34 N3 126.23(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.2021(13) . ?
Cd1 O5 2.2296(13) . ?
Cd1 O11 2.2490(14) . ?
Cd1 O9 2.3641(13) . ?
Cd1 O10 2.3707(13) . ?
Cd1 O12 2.3977(14) . ?
Cd2 O1 2.2336(13) . ?
Cd2 O1 2.2336(13) 2 ?
Cd2 O6 2.2449(13) 2 ?
Cd2 O6 2.2449(13) . ?
Cd2 O10 2.3145(12) . ?
Cd2 O10 2.3145(12) 2 ?
Cd3 O7 2.2078(13) 1_546 ?
Cd3 O3 2.2158(13) . ?
Cd3 O16 2.2733(14) . ?
Cd3 O15 2.3564(13) . ?
Cd3 O14 2.3565(13) . ?
Cd3 O13 2.3827(13) . ?
Cd4 O4 2.2161(14) . ?
Cd4 O4 2.2161(14) 2_646 ?
Cd4 O8 2.2651(12) 2_655 ?
Cd4 O8 2.2651(12) 1_546 ?
Cd4 O14 2.3244(12) . ?
Cd4 O14 2.3244(12) 2_646 ?
O1 C1 1.249(2) . ?
O2 C1 1.267(2) . ?
O3 C8 1.255(2) . ?
O4 C8 1.249(2) . ?
O5 C9 1.259(2) . ?
O6 C9 1.253(2) . ?
O7 C16 1.271(2) . ?
O7 Cd3 2.2078(13) 1_564 ?
O8 C16 1.251(2) . ?
O8 Cd4 2.2651(12) 1_564 ?
O9 C17 1.251(2) . ?
O10 C17 1.279(2) . ?
O11 C21 1.251(2) . ?
O12 C24 1.241(3) . ?
O13 C27 1.248(2) . ?
O14 C27 1.280(2) . ?
O15 C31 1.238(2) . ?
O16 C34 1.246(2) . ?
N1 C21 1.306(3) . ?
N1 C22 1.451(3) . ?
N1 C23 1.455(3) . ?
N2 C24 1.319(3) . ?
N2 C25 1.451(3) . ?
N2 C26 1.463(3) . ?
N3 C34 1.310(3) . ?
N3 C35 1.453(3) . ?
N3 C36 1.457(3) . ?
N4 C31 1.316(3) . ?
N4 C32 1.455(3) . ?
N4 C33 1.455(3) . ?
C1 C2 1.506(2) . ?
C2 C3 1.388(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.392(3) . ?
C4 C5 1.392(3) . ?
C5 C6 1.389(3) . ?
C5 C8 1.508(2) . ?
C6 C7 1.390(2) . ?
C9 C10 1.509(2) . ?
C10 C11 1.390(3) . ?
C10 C15 1.390(3) . ?
C11 C12 1.394(3) . ?
C12 C13 1.391(3) . ?
C13 C14 1.392(3) . ?
C13 C16 1.505(2) . ?
C14 C15 1.390(3) . ?
C17 C18 1.497(2) . ?
C18 C20 1.389(3) . ?
C18 C19 1.399(3) . ?
C19 C20 1.390(3) 2_455 ?
C20 C19 1.390(3) 2_455 ?
C27 C28 1.502(2) . ?
C28 C29 1.393(3) . ?
C28 C30 1.394(3) . ?
C29 C30 1.390(3) 2_746 ?
C30 C29 1.390(3) 2_746 ?
