#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:35:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180188 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/84/7108458.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_7108458
loop_
_publ_author_name
'Antoine Beziau'
'Stephane A. Baudron'
'Dmitry Pogozhev'
'Audrey Fluck'
'Mir Wais Hosseini'
_publ_section_title
;
 Stepwise construction of grid-type Cu(II)/Cd(II) heterometallic MOFs
 based on an imidazole-appended dipyrrin ligand
;
_journal_coden_Cambridge         0182
_journal_name_full               Chem.Commun.
_journal_page_first              10313
_journal_paper_doi               10.1039/c2cc35543d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C74 H52 Cd Cu2 N18 S2'
_chemical_formula_weight         1496.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.9580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.1765(8)
_cell_length_b                   29.6240(9)
_cell_length_c                   14.4219(4)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.80
_cell_measurement_theta_min      2.30
_cell_volume                     8401.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            88657
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.9352
_exptl_absorpt_correction_T_min  0.8157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
The disordered solvent molecules are a mixture of
DMF, MeOH and H2O.
;
_refine_diff_density_max         1.365
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         12288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0351
_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)+(0.0664P)²+0.0092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                9823
_reflns_number_total             12288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35543d.txt
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7108458
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.65991(10) 0.02325(7) 0.83590(16) 0.0356(4) Uani 1 1 d . . .
H1 H 0.6880 0.0105 0.9046 0.043 Uiso 1 1 calc R . .
C2 C 0.59219(11) 0.03696(8) 0.79421(18) 0.0459(5) Uani 1 1 d . . .
H2 H 0.5680 0.0346 0.8289 0.055 Uiso 1 1 calc R . .
C3 C 0.56892(10) 0.05459(7) 0.69181(17) 0.0396(5) Uani 1 1 d . . .
H3 H 0.5261 0.0668 0.6444 0.048 Uiso 1 1 calc R . .
C4 C 0.62248(8) 0.05069(6) 0.67267(14) 0.0276(4) Uani 1 1 d . . .
C5 C 0.62270(9) 0.06525(5) 0.57965(14) 0.0268(3) Uani 1 1 d . . .
C6 C 0.67758(9) 0.06212(5) 0.56526(13) 0.0265(3) Uani 1 1 d . . .
C7 C 0.68505(10) 0.08192(6) 0.48278(15) 0.0336(4) Uani 1 1 d . . .
H7 H 0.6525 0.0988 0.4237 0.040 Uiso 1 1 calc R . .
C8 C 0.74889(10) 0.07167(7) 0.50599(15) 0.0358(4) Uani 1 1 d . . .
H8 H 0.7684 0.0807 0.4669 0.043 Uiso 1 1 calc R . .
C9 C 0.77923(9) 0.04468(6) 0.60087(15) 0.0305(4) Uani 1 1 d . . .
H9 H 0.8227 0.0325 0.6339 0.037 Uiso 1 1 calc R . .
C10 C 0.55930(9) 0.08700(6) 0.49155(14) 0.0287(4) Uani 1 1 d . . .
C11 C 0.55546(9) 0.13322(6) 0.47461(16) 0.0373(4) Uani 1 1 d . . .
H11 H 0.5941 0.1509 0.5155 0.045 Uiso 1 1 calc R . .
C12 C 0.49420(9) 0.15353(6) 0.39684(16) 0.0349(4) Uani 1 1 d . . .
H12 H 0.4919 0.1846 0.3865 0.042 Uiso 1 1 calc R . .
C13 C 0.43744(9) 0.12741(6) 0.33585(14) 0.0269(3) Uani 1 1 d . . .
C14 C 0.44038(10) 0.08097(6) 0.34799(16) 0.0398(5) Uani 1 1 d . . .
H14 H 0.4022 0.0633 0.3042 0.048 Uiso 1 1 calc R . .
C15 C 0.50122(10) 0.06115(6) 0.42649(17) 0.0410(5) Uani 1 1 d . . .
H15 H 0.5033 0.0300 0.4359 0.049 Uiso 1 1 calc R . .
C16 C 0.36370(9) 0.18297(6) 0.19137(14) 0.0268(3) Uani 1 1 d . . .
H16 H 0.3978 0.1966 0.1856 0.032 Uiso 1 1 calc R . .
C17 C 0.26615(9) 0.16685(6) 0.16719(16) 0.0330(4) Uani 1 1 d . . .
H17 H 0.2198 0.1676 0.1405 0.040 Uiso 1 1 calc R . .
C18 C 0.31146(9) 0.13777(6) 0.24468(16) 0.0338(4) Uani 1 1 d . . .
H18 H 0.3022 0.1154 0.2803 0.041 Uiso 1 1 calc R . .
C19 C 0.77444(9) -0.06955(6) 0.66473(15) 0.0305(4) Uani 1 1 d . . .
H19 H 0.7375 -0.0607 0.5974 0.037 Uiso 1 1 calc R . .
C20 C 0.81019(10) -0.11061(6) 0.68349(18) 0.0373(4) Uani 1 1 d . . .
H20 H 0.8008 -0.1333 0.6328 0.045 Uiso 1 1 calc R . .
C21 C 0.86140(10) -0.11025(6) 0.79139(17) 0.0348(4) Uani 1 1 d . . .
H21 H 0.8940 -0.1326 0.8277 0.042 Uiso 1 1 calc R . .
C22 C 0.85551(9) -0.06930(6) 0.83774(14) 0.0269(3) Uani 1 1 d . . .
C23 C 0.89589(8) -0.05376(6) 0.94616(15) 0.0274(4) Uani 1 1 d . A .
C24 C 0.88298(8) -0.01534(6) 0.98868(14) 0.0265(3) Uani 1 1 d . . .
C25 C 0.92367(10) 0.00271(8) 1.09521(15) 0.0394(5) Uani 1 1 d . . .
H25 H 0.9647 -0.0089 1.1514 0.047 Uiso 1 1 calc R . .
C26 C 0.89127(10) 0.04071(8) 1.10023(16) 0.0410(5) Uani 1 1 d . . .
H26 H 0.9062 0.0597 1.1601 0.049 Uiso 1 1 calc R . .
C27 C 0.83108(9) 0.04517(6) 0.99694(15) 0.0304(4) Uani 1 1 d . . .
H27 H 0.7995 0.0683 0.9776 0.036 Uiso 1 1 calc R . .
C28 C 0.95930(9) -0.07945(6) 1.02103(15) 0.0300(4) Uani 1 1 d . . .
C31 C 1.08038(9) -0.12442(6) 1.16297(15) 0.0321(4) Uani 1 1 d . . .
C29A C 0.97863(18) -0.09017(13) 1.1321(3) 0.0292(8) Uani 0.484(2) 1 d P A 3
H29A H 0.9501 -0.0819 1.1564 0.035 Uiso 0.484(2) 1 calc PR A 3
C30A C 1.03882(19) -0.11249(13) 1.2023(3) 0.0311(8) Uani 0.484(2) 1 d P A 3
H30A H 1.0512 -0.1194 1.2735 0.037 Uiso 0.484(2) 1 calc PR A 3
C32A C 1.07056(18) -0.10751(13) 1.0687(3) 0.0280(8) Uani 0.484(2) 1 d P A 3
H32A H 1.1034 -0.1110 1.0507 0.034 Uiso 0.484(2) 1 calc PR A 3
C33A C 1.01022(17) -0.08479(12) 0.9993(3) 0.0269(8) Uani 0.484(2) 1 d P A 3
H33A H 1.0038 -0.0726 0.9351 0.032 Uiso 0.484(2) 1 calc PR A 3
C30B C 1.01418(16) -0.15052(11) 1.1091(3) 0.0267(7) Uani 0.516(2) 1 d P A 4
H30B H 1.0138 -0.1811 1.1231 0.032 Uiso 0.516(2) 1 calc PR A 4
C32B C 1.07841(17) -0.08306(12) 1.1311(3) 0.0299(8) Uani 0.516(2) 1 d P A 4
H32B H 1.1193 -0.0678 1.1579 0.036 Uiso 0.516(2) 1 calc PR A 4
C29B C 0.95400(16) -0.12771(11) 1.0383(3) 0.0243(7) Uani 0.516(2) 1 d P A 4
H29B H 0.9122 -0.1424 1.0034 0.029 Uiso 0.516(2) 1 calc PR A 4
C33B C 1.01843(17) -0.06055(11) 1.0593(3) 0.0283(8) Uani 0.516(2) 1 d P A 4
H33B H 1.0205 -0.0313 1.0379 0.034 Uiso 0.516(2) 1 calc PR A 4
C34 C 1.14996(10) -0.17821(6) 1.31255(15) 0.0333(4) Uani 1 1 d . . .
H34 H 1.1161 -0.1862 1.3257 0.040 Uiso 1 1 calc R A .
C35 C 1.24529(9) -0.17430(6) 1.32218(15) 0.0333(4) Uani 1 1 d . . .
H35 H 1.2904 -0.1796 1.3442 0.040 Uiso 1 1 calc R A .
C36 C 1.20303(9) -0.14521(6) 1.24244(16) 0.0332(4) Uani 1 1 d . A .
H36 H 1.2133 -0.1271 1.2004 0.040 Uiso 1 1 calc R . .
N1 N 0.67839(7) 0.03099(5) 0.76403(12) 0.0279(3) Uani 1 1 d . . .
N2 N 0.73735(7) 0.03882(5) 0.63711(12) 0.0264(3) Uani 1 1 d . . .
N3 N 0.37395(7) 0.14829(5) 0.25971(11) 0.0261(3) Uani 1 1 d . . .
N4 N 0.29926(7) 0.19494(5) 0.13423(12) 0.0278(3) Uani 1 1 d . . .
N5 N 0.80069(7) -0.04505(5) 0.75637(12) 0.0263(3) Uani 1 1 d . . .
N6 N 0.82543(7) 0.01160(5) 0.93016(12) 0.0253(3) Uani 1 1 d . . .
N7 N 1.14170(8) -0.14792(5) 1.23623(12) 0.0307(3) Uani 1 1 d . A .
N8 N 1.21182(7) -0.19490(5) 1.36574(12) 0.0299(3) Uani 1 1 d . . .
N9 N 0.14587(9) 0.24446(6) -0.00599(17) 0.0415(4) Uani 1 1 d . . .
S1 S 0.08981(9) 0.24392(4) 0.11854(14) 0.0663(5) Uani 0.542(2) 1 d P B 1
C37 C 0.12231(18) 0.24299(11) 0.0418(4) 0.0363(9) Uani 0.542(2) 1 d P B 1
S2 S 0.01068(6) 0.23126(5) -0.16673(16) 0.0752(7) Uani 0.458(2) 1 d P . 2
C38 C 0.0900(2) 0.23949(14) -0.0648(4) 0.0386(11) Uani 0.458(2) 1 d P B 2
Cd1 Cd 0.2500 0.2500 0.0000 0.02219(6) Uani 1 2 d S . .
Cu1 Cu 0.760297(10) 0.009247(7) 0.773044(17) 0.02367(6) Uani 1 1 d . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
N1 C1 C2 111.20(17) . .
N1 C1 H1 124.4 . .
C2 C1 H1 124.4 . .
C3 C2 C1 106.36(17) . .
C3 C2 H2 126.8 . .
C1 C2 H2 126.8 . .
C2 C3 C4 107.00(16) . .
C2 C3 H3 126.5 . .
C4 C3 H3 126.5 . .
N1 C4 C3 108.83(15) . .
N1 C4 C5 123.79(15) . .
C3 C4 C5 127.34(16) . .
C6 C5 C4 125.65(15) . .
C6 C5 C10 117.88(15) . .
C4 C5 C10 116.44(15) . .
C5 C6 N2 123.14(15) . .
C5 C6 C7 128.55(16) . .
N2 C6 C7 108.28(16) . .
C8 C7 C6 107.45(16) . .
C8 C7 H7 126.3 . .
C6 C7 H7 126.3 . .
C7 C8 C9 106.42(16) . .
C7 C8 H8 126.8 . .
C9 C8 H8 126.8 . .
N2 C9 C8 111.18(16) . .
N2 C9 H9 124.4 . .
C8 C9 H9 124.4 . .
C11 C10 C15 118.38(16) . .
C11 C10 C5 121.39(16) . .
C15 C10 C5 120.18(15) . .
C10 C11 C12 120.69(17) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 119.66(16) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C12 C13 C14 120.92(16) . .
C12 C13 N3 119.79(15) . .
C14 C13 N3 119.28(15) . .
C13 C14 C15 118.97(17) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C14 C15 C10 121.30(17) . .
C14 C15 H15 119.4 . .
C10 C15 H15 119.4 . .
N4 C16 N3 111.32(15) . .
N4 C16 H16 124.3 . .
N3 C16 H16 124.3 . .
C18 C17 N4 109.72(16) . .
C18 C17 H17 125.1 . .
N4 C17 H17 125.1 . .
C17 C18 N3 105.97(16) . .
C17 C18 H18 127.0 . .
N3 C18 H18 127.0 . .
N5 C19 C20 111.30(17) . .
N5 C19 H19 124.4 . .
C20 C19 H19 124.4 . .
C21 C20 C19 106.16(17) . .
C21 C20 H20 126.9 . .
C19 C20 H20 126.9 . .
C20 C21 C22 107.38(16) . .
C20 C21 H21 126.3 . .
C22 C21 H21 126.3 . .
N5 C22 C23 122.83(15) . .
N5 C22 C21 108.40(16) . .
C23 C22 C21 128.77(16) . .
C24 C23 C22 125.61(15) . .
C24 C23 C28 117.08(16) . .
C22 C23 C28 117.27(16) . .
N6 C24 C23 124.04(16) . .
N6 C24 C25 108.40(16) . .
C23 C24 C25 127.55(16) . .
C26 C25 C24 107.32(16) . .
C26 C25 H25 126.3 . .
C24 C25 H25 126.3 . .
C25 C26 C27 106.47(17) . .
C25 C26 H26 126.8 . .
C27 C26 H26 126.8 . .
N6 C27 C26 110.83(16) . .
N6 C27 H27 124.6 . .
C26 C27 H27 124.6 . .
C33B C28 C33A 46.5(2) . .
C33B C28 C29A 89.2(2) . .
C33A C28 C29A 115.1(2) . .
C33B C28 C29B 120.7(2) . .
C33A C28 C29B 94.9(2) . .
C29A C28 C29B 66.7(2) . .
C33B C28 C23 120.0(2) . .
C33A C28 C23 121.79(19) . .
C29A C28 C23 121.39(19) . .
C29B C28 C23 118.75(19) . .
C32B C31 C32A 48.7(2) . .
C32B C31 C30A 90.1(2) . .
C32A C31 C30A 122.0(2) . .
C32B C31 N7 123.8(2) . .
C32A C31 N7 119.9(2) . .
C30A C31 N7 117.0(2) . .
C32B C31 C30B 117.6(2) . .
C32A C31 C30B 95.0(2) . .
C30A C31 C30B 66.9(2) . .
N7 C31 C30B 118.21(19) . .
C30A C29A C28 121.0(3) . .
C30A C29A H29A 119.5 . .
C28 C29A H29A 119.5 . .
C29A C30A C31 117.9(3) . .
C29A C30A H30A 121.0 . .
C31 C30A H30A 121.0 . .
C31 C32A C33A 118.3(3) . .
C31 C32A H32A 120.8 . .
C33A C32A H32A 120.8 . .
C28 C33A C32A 123.2(3) . .
C28 C33A H33A 118.4 . .
C32A C33A H33A 118.4 . .
C29B C30B C31 118.6(3) . .
C29B C30B H30B 120.7 . .
C31 C30B H30B 120.7 . .
C31 C32B C33B 123.4(3) . .
C31 C32B H32B 118.3 . .
C33B C32B H32B 118.3 . .
C30B C29B C28 117.1(3) . .
C30B C29B H29B 121.4 . .
C28 C29B H29B 121.4 . .
C28 C33B C32B 121.6(3) . .
C28 C33B H33B 119.2 . .
C32B C33B H33B 119.2 . .
N8 C34 N7 111.44(17) . .
N8 C34 H34 124.3 . .
N7 C34 H34 124.3 . .
C36 C35 N8 109.98(16) . .
C36 C35 H35 125.0 . .
N8 C35 H35 125.0 . .
C35 C36 N7 106.00(16) . .
C35 C36 H36 127.0 . .
N7 C36 H36 127.0 . .
C1 N1 C4 106.59(14) . .
C1 N1 Cu1 126.52(12) . .
C4 N1 Cu1 126.01(12) . .
C9 N2 C6 106.65(14) . .
C9 N2 Cu1 125.81(12) . .
C6 N2 Cu1 127.20(12) . .
C16 N3 C18 106.94(14) . .
C16 N3 C13 126.86(15) . .
C18 N3 C13 126.17(15) . .
C16 N4 C17 106.04(14) . .
C16 N4 Cd1 127.34(12) . .
C17 N4 Cd1 126.57(11) . .
C19 N5 C22 106.74(14) . .
C19 N5 Cu1 125.12(12) . .
C22 N5 Cu1 127.59(12) . .
C27 N6 C24 106.96(15) . .
C27 N6 Cu1 125.63(12) . .
C24 N6 Cu1 126.05(12) . .
C34 N7 C36 106.79(15) . .
C34 N7 C31 125.68(16) . .
C36 N7 C31 127.52(15) . .
C34 N8 C35 105.79(15) . .
C34 N8 Cd1 124.65(13) . 4_646
C35 N8 Cd1 129.52(11) . 4_646
C37 N9 C38 72.9(3) . .
C37 N9 Cd1 145.5(3) . .
C38 N9 Cd1 141.4(3) . .
N9 C37 S1 176.0(3) . .
C38 S2 S2 118.4(2) . 2_554
N9 C38 S2 170.8(5) . .
N4 Cd1 N4 180.00(5) . 7
N4 Cd1 N8 90.20(5) . 6_454
N4 Cd1 N8 89.80(5) 7 6_454
N4 Cd1 N8 89.80(5) . 4_656
N4 Cd1 N8 90.20(5) 7 4_656
N8 Cd1 N8 180.00(8) 6_454 4_656
N4 Cd1 N9 88.65(6) . 7
N4 Cd1 N9 91.35(6) 7 7
N8 Cd1 N9 90.59(6) 6_454 7
N8 Cd1 N9 89.41(6) 4_656 7
N4 Cd1 N9 91.35(6) . .
N4 Cd1 N9 88.65(6) 7 .
N8 Cd1 N9 89.41(6) 6_454 .
N8 Cd1 N9 90.59(6) 4_656 .
N9 Cd1 N9 180.00(10) 7 .
N5 Cu1 N1 141.77(6) . .
N5 Cu1 N2 98.10(6) . .
N1 Cu1 N2 92.69(6) . .
N5 Cu1 N6 92.65(6) . .
N1 Cu1 N6 101.19(6) . .
N2 Cu1 N6 141.76(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.334(2) .
C1 C2 1.411(3) .
C1 H1 0.9300 .
C2 C3 1.379(3) .
C2 H2 0.9300 .
C3 C4 1.412(3) .
C3 H3 0.9300 .
C4 N1 1.396(2) .
C4 C5 1.412(3) .
C5 C6 1.396(3) .
C5 C10 1.487(2) .
C6 N2 1.396(2) .
C6 C7 1.417(2) .
C7 C8 1.367(3) .
C7 H7 0.9300 .
C8 C9 1.410(3) .
C8 H8 0.9300 .
C9 N2 1.335(2) .
C9 H9 0.9300 .
C10 C11 1.386(2) .
C10 C15 1.393(3) .
C11 C12 1.396(2) .
C11 H11 0.9300 .
C12 C13 1.370(2) .
C12 H12 0.9300 .
C13 C14 1.384(2) .
C13 N3 1.429(2) .
C14 C15 1.387(2) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 N4 1.316(2) .
C16 N3 1.355(2) .
C16 H16 0.9300 .
C17 C18 1.361(2) .
C17 N4 1.376(2) .
C17 H17 0.9300 .
C18 N3 1.382(2) .
C18 H18 0.9300 .
C19 N5 1.339(2) .
C19 C20 1.415(3) .
C19 H19 0.9300 .
C20 C21 1.369(3) .
C20 H20 0.9300 .
C21 C22 1.426(2) .
C21 H21 0.9300 .
C22 N5 1.389(2) .
C22 C23 1.408(3) .
C23 C24 1.398(2) .
C23 C28 1.492(2) .
C24 N6 1.392(2) .
C24 C25 1.415(3) .
C25 C26 1.376(3) .
C25 H25 0.9300 .
C26 C27 1.408(3) .
C26 H26 0.9300 .
C27 N6 1.342(2) .
C27 H27 0.9300 .
C28 C33B 1.302(4) .
C28 C33A 1.381(4) .
C28 C29A 1.451(4) .
C28 C29B 1.468(4) .
C31 C32B 1.301(4) .
C31 C32A 1.350(4) .
C31 C30A 1.397(4) .
C31 N7 1.425(2) .
C31 C30B 1.514(4) .
C29A C30A 1.383(5) .
C29A H29A 0.9300 .
C30A H30A 0.9300 .
C32A C33A 1.389(4) .
C32A H32A 0.9300 .
C33A H33A 0.9300 .
C30B C29B 1.392(4) .
C30B H30B 0.9300 .
C32B C33B 1.388(5) .
C32B H32B 0.9300 .
C29B H29B 0.9300 .
C33B H33B 0.9300 .
C34 N8 1.313(2) .
C34 N7 1.353(2) .
C34 H34 0.9300 .
C35 C36 1.354(2) .
C35 N8 1.373(2) .
C35 H35 0.9300 .
C36 N7 1.378(2) .
C36 H36 0.9300 .
N1 Cu1 1.9427(14) .
N2 Cu1 1.9467(14) .
N4 Cd1 2.3177(14) .
N5 Cu1 1.9390(14) .
N6 Cu1 1.9486(15) .
N8 Cd1 2.3202(14) 4_646
N9 C37 1.084(5) .
N9 C38 1.120(5) .
N9 Cd1 2.3745(19) .
S1 C37 1.635(5) .
S2 C38 1.655(5) .
S2 S2 2.181(4) 2_554
Cd1 N4 2.3177(14) 7
Cd1 N8 2.3202(14) 6_454
Cd1 N8 2.3202(14) 4_656
Cd1 N9 2.3745(19) 7
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.577 0.250 -0.173 1090 238 ' '
2 0.077 0.750 -0.173 1090 238 ' '
