#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:35:18 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179537 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/06/4500605.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_4500605
loop_
_publ_author_name
'Zang, Shuang-Quan'
'Fan, Ya-Juan'
'Li, Jia-Bin'
'Hou, Hong-Wei'
'Mak, Thomas C. W.'
_publ_section_title
;
 Halogen Bonding in the Assembly of Coordination Polymers Based on
 5-Iodo-Isophthalic Acid
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3395
_journal_paper_doi               10.1021/cg200022j
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C40 H22 Cd2 I2 N4 O8'
_chemical_formula_sum            'C40 H22 Cd2 I2 N4 O8'
_chemical_formula_weight         1165.22
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.450(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.433(5)
_cell_length_b                   14.803(7)
_cell_length_c                   26.493(12)
_cell_measurement_reflns_used    8915
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.39
_cell_volume                     3858(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0984
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18178
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_T_max  0.6220
_exptl_absorpt_correction_T_min  0.5119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.00036(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0495
_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)+(0.0649P)²+1.7500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                5606
_reflns_number_total             6808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200022j_si_002.cif
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4500605
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cd1 Cd 0.70932(4) 0.15932(3) 0.110461(15) 0.02504(14) Uani 1 1 d .
Cd2 Cd 0.59860(4) 0.41261(3) 0.116946(15) 0.02697(14) Uani 1 1 d .
I1 I -0.04744(4) 0.32403(3) -0.136664(17) 0.04709(16) Uani 1 1 d .
I2 I 0.51855(5) 0.43322(3) 0.34721(2) 0.05310(17) Uani 1 1 d .
N1 N 0.8223(5) 0.4466(4) 0.17209(19) 0.0348(12) Uani 1 1 d .
N2 N 0.7460(5) 0.4200(4) 0.06478(19) 0.0317(11) Uani 1 1 d .
N3 N 0.9341(4) 0.2058(3) 0.16197(19) 0.0293(11) Uani 1 1 d .
N4 N 0.8401(5) 0.1723(4) 0.05351(19) 0.0355(12) Uani 1 1 d .
O1 O 0.5562(4) 0.2535(3) 0.05474(19) 0.0492(12) Uani 1 1 d .
O2 O 0.4130(4) 0.3668(3) 0.04829(18) 0.0445(12) Uani 1 1 d .
O3 O 0.3830(4) -0.0251(3) -0.06229(16) 0.0336(9) Uani 1 1 d .
O4 O 0.1808(4) -0.0147(3) -0.12543(16) 0.0414(11) Uani 1 1 d .
O5 O 0.4785(5) 0.0662(3) 0.38958(16) 0.0433(11) Uani 1 1 d .
O6 O 0.4965(4) -0.0173(3) 0.32240(17) 0.0413(11) Uani 1 1 d .
O7 O 0.6329(5) 0.1357(3) 0.17883(18) 0.0475(12) Uani 1 1 d .
O8 O 0.6493(4) 0.2851(3) 0.17749(17) 0.0418(11) Uani 1 1 d .
C1 C 0.1341(5) 0.2555(4) -0.0921(2) 0.0291(13) Uani 1 1 d .
C2 C 0.2286(5) 0.2972(4) -0.0475(2) 0.0292(13) Uani 1 1 d .
H2 H 0.2157 0.3564 -0.0385 0.035 Uiso 1 1 calc R
C3 C 0.3433(5) 0.2477(4) -0.0168(2) 0.0241(12) Uani 1 1 d .
C4 C 0.3626(5) 0.1591(4) -0.0302(2) 0.0268(13) Uani 1 1 d .
H4 H 0.4390 0.1270 -0.0098 0.032 Uiso 1 1 calc R
C5 C 0.2665(5) 0.1184(4) -0.0744(2) 0.0255(12) Uani 1 1 d .
C6 C 0.1533(5) 0.1671(4) -0.1053(2) 0.0289(13) Uani 1 1 d .
H6 H 0.0903 0.1402 -0.1350 0.035 Uiso 1 1 calc R
C7 C 0.4435(5) 0.2913(4) 0.0325(2) 0.0301(13) Uani 1 1 d .
C8 C 0.2786(5) 0.0192(4) -0.0881(2) 0.0268(13) Uani 1 1 d .
C9 C 0.7941(7) 0.1551(6) 0.0011(3) 0.0505(19) Uani 1 1 d .
H9 H 0.7011 0.1584 -0.0171 0.061 Uiso 1 1 calc R
C10 C 0.8804(9) 0.1325(7) -0.0273(3) 0.063(2) Uani 1 1 d .
H10 H 0.8450 0.1204 -0.0638 0.076 Uiso 1 1 calc R
C11 C 1.0176(9) 0.1284(6) -0.0011(3) 0.066(2) Uani 1 1 d .
H11 H 1.0755 0.1129 -0.0199 0.079 Uiso 1 1 calc R
C12 C 1.0716(7) 0.1474(6) 0.0540(3) 0.0488(19) Uani 1 1 d .
C13 C 1.2142(7) 0.1445(6) 0.0842(3) 0.063(2) Uani 1 1 d .
H13 H 1.2758 0.1301 0.0669 0.075 Uiso 1 1 calc R
C14 C 1.2612(7) 0.1624(6) 0.1375(4) 0.066(2) Uani 1 1 d .
H14 H 1.3541 0.1602 0.1560 0.079 Uiso 1 1 calc R
C15 C 1.1697(6) 0.1847(5) 0.1655(3) 0.0444(17) Uani 1 1 d .
C16 C 1.2113(6) 0.2028(6) 0.2205(3) 0.054(2) Uani 1 1 d .
H16 H 1.3033 0.2009 0.2406 0.064 Uiso 1 1 calc R
C17 C 1.1194(7) 0.2232(5) 0.2451(3) 0.0480(18) Uani 1 1 d .
H17 H 1.1477 0.2372 0.2813 0.058 Uiso 1 1 calc R
C18 C 0.9800(6) 0.2227(5) 0.2142(2) 0.0385(15) Uani 1 1 d .
H18 H 0.9171 0.2347 0.2312 0.046 Uiso 1 1 calc R
C19 C 1.0264(6) 0.1874(4) 0.1374(2) 0.0330(14) Uani 1 1 d .
C20 C 0.9764(6) 0.1695(4) 0.0803(2) 0.0325(14) Uani 1 1 d .
C21 C 0.7086(7) 0.4095(5) 0.0117(2) 0.0459(17) Uani 1 1 d .
H21 H 0.6165 0.4096 -0.0083 0.055 Uiso 1 1 calc R
C22 C 0.8042(9) 0.3982(6) -0.0151(3) 0.060(2) Uani 1 1 d .
H22 H 0.7749 0.3914 -0.0521 0.072 Uiso 1 1 calc R
C23 C 0.9398(9) 0.3974(6) 0.0137(3) 0.063(2) Uani 1 1 d .
H23 H 1.0028 0.3879 -0.0036 0.075 Uiso 1 1 calc R
C24 C 0.9847(7) 0.4107(5) 0.0695(3) 0.0471(18) Uani 1 1 d .
C25 C 1.1266(8) 0.4140(6) 0.1032(5) 0.071(3) Uani 1 1 d .
H25 H 1.1935 0.4055 0.0876 0.085 Uiso 1 1 calc R
C26 C 1.1639(7) 0.4289(6) 0.1560(5) 0.067(3) Uani 1 1 d .
H26 H 1.2558 0.4302 0.1763 0.080 Uiso 1 1 calc R
C27 C 1.0628(7) 0.4429(5) 0.1817(3) 0.053(2) Uani 1 1 d .
C28 C 1.0947(8) 0.4632(6) 0.2370(4) 0.067(3) Uani 1 1 d .
H28 H 1.1849 0.4680 0.2590 0.081 Uiso 1 1 calc R
C29 C 0.9917(10) 0.4757(6) 0.2579(3) 0.070(3) Uani 1 1 d .
H29 H 1.0114 0.4908 0.2937 0.085 Uiso 1 1 calc R
C30 C 0.8575(8) 0.4653(5) 0.2246(2) 0.0503(19) Uani 1 1 d .
H30 H 0.7888 0.4717 0.2394 0.060 Uiso 1 1 calc R
C31 C 0.9213(6) 0.4364(4) 0.1509(3) 0.0336(14) Uani 1 1 d .
C32 C 0.8825(6) 0.4211(4) 0.0936(2) 0.0338(14) Uani 1 1 d .
C33 C 0.5034(6) 0.0572(4) 0.3461(2) 0.0316(14) Uani 1 1 d .
C34 C 0.5409(5) 0.1421(4) 0.3215(2) 0.0266(12) Uani 1 1 d .
C35 C 0.5292(6) 0.2268(4) 0.3433(2) 0.0307(13) Uani 1 1 d .
H35 H 0.5076 0.2306 0.3746 0.037 Uiso 1 1 calc R
C36 C 0.5502(6) 0.3059(4) 0.3177(2) 0.0296(13) Uani 1 1 d .
C37 C 0.5815(5) 0.3008(4) 0.2709(2) 0.0293(13) Uani 1 1 d .
H37 H 0.5936 0.3534 0.2539 0.035 Uiso 1 1 calc R
C38 C 0.5946(5) 0.2174(4) 0.2497(2) 0.0246(12) Uani 1 1 d .
C39 C 0.5752(5) 0.1377(4) 0.2749(2) 0.0245(12) Uani 1 1 d .
H39 H 0.5851 0.0819 0.2605 0.029 Uiso 1 1 calc R
C40 C 0.6270(5) 0.2141(4) 0.1982(2) 0.0291(13) 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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
O7 Cd1 O1 105.08(19) . .
O7 Cd1 N4 166.09(17) . .
O1 Cd1 N4 88.02(19) . .
O7 Cd1 O3 96.55(16) . 3_655
O1 Cd1 O3 95.32(15) . 3_655
N4 Cd1 O3 86.67(17) . 3_655
O7 Cd1 N3 97.44(17) . .
O1 Cd1 N3 122.80(17) . .
N4 Cd1 N3 71.00(17) . .
O3 Cd1 N3 133.68(15) 3_655 .
O7 Cd1 O4 90.38(17) . 3_655
O1 Cd1 O4 148.64(15) . 3_655
N4 Cd1 O4 80.31(18) . 3_655
O3 Cd1 O4 55.27(13) 3_655 3_655
N3 Cd1 O4 80.69(16) . 3_655
O7 Cd1 C8 94.58(17) . 3_655
O1 Cd1 C8 122.06(16) . 3_655
N4 Cd1 C8 82.00(18) . 3_655
O3 Cd1 C8 27.57(14) 3_655 3_655
N3 Cd1 C8 107.26(16) . 3_655
O4 Cd1 C8 27.72(14) 3_655 3_655
O2 Cd2 N1 164.22(18) . .
O2 Cd2 N2 95.26(17) . .
N1 Cd2 N2 69.74(17) . .
O2 Cd2 O6 103.53(16) . 2_655
N1 Cd2 O6 92.15(17) . 2_655
N2 Cd2 O6 149.47(17) . 2_655
O2 Cd2 O5 92.83(16) . 2_655
N1 Cd2 O5 94.68(17) . 2_655
N2 Cd2 O5 100.37(17) . 2_655
O6 Cd2 O5 55.42(15) 2_655 2_655
O2 Cd2 O8 103.73(17) . .
N1 Cd2 O8 78.63(17) . .
N2 Cd2 O8 112.26(16) . .
O6 Cd2 O8 86.61(16) 2_655 .
O5 Cd2 O8 141.40(15) 2_655 .
O2 Cd2 C33 101.09(16) . 2_655
N1 Cd2 C33 91.96(18) . 2_655
N2 Cd2 C33 125.33(18) . 2_655
O6 Cd2 C33 27.62(16) 2_655 2_655
O5 Cd2 C33 27.91(17) 2_655 2_655
O8 Cd2 C33 113.66(17) . 2_655
C31 N1 C30 118.3(6) . .
C31 N1 Cd2 117.3(4) . .
C30 N1 Cd2 123.9(5) . .
C21 N2 C32 118.1(5) . .
C21 N2 Cd2 125.8(4) . .
C32 N2 Cd2 115.3(4) . .
C18 N3 C19 118.1(5) . .
C18 N3 Cd1 126.4(4) . .
C19 N3 Cd1 112.7(4) . .
C9 N4 C20 119.2(5) . .
C9 N4 Cd1 124.6(4) . .
C20 N4 Cd1 113.0(4) . .
C7 O1 Cd1 158.1(5) . .
C7 O2 Cd2 106.6(3) . .
C8 O3 Cd1 91.2(3) . 3_655
C8 O4 Cd1 90.5(3) . 3_655
C33 O5 Cd2 90.0(4) . 2_645
C33 O6 Cd2 90.8(3) . 2_645
C40 O7 Cd1 105.1(4) . .
C40 O8 Cd2 157.0(4) . .
C6 C1 C2 120.6(5) . .
C6 C1 I1 119.1(4) . .
C2 C1 I1 120.2(4) . .
C1 C2 C3 118.7(6) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C4 C3 C2 120.7(5) . .
C4 C3 C7 120.2(5) . .
C2 C3 C7 119.0(5) . .
C3 C4 C5 119.7(5) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C6 C5 C4 120.0(5) . .
C6 C5 C8 118.6(5) . .
C4 C5 C8 121.3(5) . .
C1 C6 C5 120.3(5) . .
C1 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
O1 C7 O2 122.4(5) . .
O1 C7 C3 118.8(6) . .
O2 C7 C3 118.7(5) . .
O3 C8 O4 123.0(6) . .
O3 C8 C5 119.8(5) . .
O4 C8 C5 117.3(5) . .
O3 C8 Cd1 61.2(3) . 3_655
O4 C8 Cd1 61.8(3) . 3_655
C5 C8 Cd1 177.3(4) . 3_655
N4 C9 C10 122.4(7) . .
N4 C9 H9 118.8 . .
C10 C9 H9 118.8 . .
C11 C10 C9 119.4(7) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C10 C11 C12 120.5(7) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C20 116.7(6) . .
C11 C12 C13 123.7(7) . .
C20 C12 C13 119.6(6) . .
C14 C13 C12 121.5(6) . .
C14 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C13 C14 C15 120.8(6) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C16 C15 C14 123.7(6) . .
C16 C15 C19 116.4(6) . .
C14 C15 C19 119.9(7) . .
C17 C16 C15 121.1(6) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C16 C17 C18 118.4(6) . .
C16 C17 H17 120.8 . .
C18 C17 H17 120.8 . .
N3 C18 C17 123.3(6) . .
N3 C18 H18 118.3 . .
C17 C18 H18 118.3 . .
N3 C19 C15 122.7(6) . .
N3 C19 C20 118.1(5) . .
C15 C19 C20 119.2(6) . .
N4 C20 C12 121.9(6) . .
N4 C20 C19 119.2(5) . .
C12 C20 C19 118.9(5) . .
N2 C21 C22 122.3(6) . .
N2 C21 H21 118.8 . .
C22 C21 H21 118.8 . .
C23 C22 C21 119.5(7) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C22 C23 C24 120.4(7) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C23 C24 C32 116.7(6) . .
C23 C24 C25 124.4(8) . .
C32 C24 C25 118.9(7) . .
C26 C25 C24 122.0(8) . .
C26 C25 H25 119.0 . .
C24 C25 H25 119.0 . .
C25 C26 C27 120.7(7) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C28 C27 C31 116.3(8) . .
C28 C27 C26 123.9(7) . .
C31 C27 C26 119.8(7) . .
C29 C28 C27 119.8(7) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C28 C29 C30 119.1(8) . .
C28 C29 H29 120.5 . .
C30 C29 H29 120.5 . .
N1 C30 C29 123.3(8) . .
N1 C30 H30 118.4 . .
C29 C30 H30 118.4 . .
N1 C31 C27 123.2(6) . .
N1 C31 C32 118.1(5) . .
C27 C31 C32 118.7(6) . .
N2 C32 C24 122.9(6) . .
N2 C32 C31 117.3(5) . .
C24 C32 C31 119.8(6) . .
O6 C33 O5 123.3(6) . .
O6 C33 C34 119.3(5) . .
O5 C33 C34 117.4(6) . .
O6 C33 Cd2 61.6(3) . 2_645
O5 C33 Cd2 62.1(3) . 2_645
C34 C33 Cd2 172.3(4) . 2_645
C39 C34 C35 119.2(5) . .
C39 C34 C33 121.1(5) . .
C35 C34 C33 119.4(5) . .
C34 C35 C36 119.8(5) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 . .
C37 C36 C35 120.5(6) . .
C37 C36 I2 119.5(5) . .
C35 C36 I2 119.8(4) . .
C38 C37 C36 119.9(6) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C37 C38 C39 120.4(5) . .
C37 C38 C40 118.6(5) . .
C39 C38 C40 120.9(5) . .
C34 C39 C38 120.2(5) . .
C34 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
O8 C40 O7 123.4(5) . .
O8 C40 C38 120.1(6) . .
O7 C40 C38 116.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O7 2.236(4) .
Cd1 O1 2.259(4) .
Cd1 N4 2.355(5) .
Cd1 O3 2.385(4) 3_655
Cd1 N3 2.389(4) .
Cd1 O4 2.398(4) 3_655
Cd1 C8 2.720(6) 3_655
Cd2 O2 2.274(4) .
Cd2 N1 2.358(5) .
Cd2 N2 2.388(5) .
Cd2 O6 2.388(4) 2_655
Cd2 O5 2.399(4) 2_655
Cd2 O8 2.419(4) .
Cd2 C33 2.714(6) 2_655
I1 C1 2.127(5) .
I2 C36 2.108(6) .
N1 C31 1.338(8) .
N1 C30 1.344(8) .
N2 C21 1.338(8) .
N2 C32 1.374(7) .
N3 C18 1.327(8) .
N3 C19 1.358(8) .
N4 C9 1.334(8) .
N4 C20 1.362(7) .
O1 C7 1.258(7) .
O2 C7 1.269(7) .
O3 C8 1.259(6) .
O3 Cd1 2.385(4) 3_655
O4 C8 1.265(7) .
O4 Cd1 2.398(4) 3_655
O5 C33 1.271(7) .
O5 Cd2 2.399(4) 2_645
O6 C33 1.259(7) .
O6 Cd2 2.388(4) 2_645
O7 C40 1.278(8) .
O8 C40 1.243(7) .
C1 C6 1.386(8) .
C1 C2 1.404(8) .
C2 C3 1.408(7) .
C2 H2 0.9300 .
C3 C4 1.391(8) .
C3 C7 1.519(7) .
C4 C5 1.400(8) .
C4 H4 0.9300 .
C5 C6 1.394(7) .
C5 C8 1.528(8) .
C6 H6 0.9300 .
C8 Cd1 2.720(6) 3_655
C9 C10 1.393(10) .
C9 H9 0.9300 .
C10 C11 1.368(11) .
C10 H10 0.9300 .
C11 C12 1.407(10) .
C11 H11 0.9300 .
C12 C20 1.428(9) .
C12 C13 1.437(10) .
C13 C14 1.356(12) .
C13 H13 0.9300 .
C14 C15 1.428(10) .
C14 H14 0.9300 .
C15 C16 1.402(10) .
C15 C19 1.431(8) .
C16 C17 1.360(11) .
C16 H16 0.9300 .
C17 C18 1.412(9) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.450(9) .
C21 C22 1.413(10) .
C21 H21 0.9300 .
C22 C23 1.366(11) .
C22 H22 0.9300 .
C23 C24 1.408(11) .
C23 H23 0.9300 .
C24 C32 1.421(9) .
C24 C25 1.453(11) .
C25 C26 1.338(13) .
C25 H25 0.9300 .
C26 C27 1.449(13) .
C26 H26 0.9300 .
C27 C28 1.422(12) .
C27 C31 1.433(8) .
C28 C29 1.375(14) .
C28 H28 0.9300 .
C29 C30 1.393(11) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.455(9) .
C33 C34 1.524(8) .
C33 Cd2 2.714(6) 2_645
C34 C39 1.398(8) .
C34 C35 1.403(8) .
C35 C36 1.406(8) .
C35 H35 0.9300 .
C36 C37 1.385(8) .
C37 C38 1.384(8) .
C37 H37 0.9300 .
C38 C39 1.402(8) .
C38 C40 1.511(8) .
C39 H39 0.9300 .
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
O2 Cd2 N1 C31 6.5(10) .
N2 Cd2 N1 C31 -12.3(4) .
O6 Cd2 N1 C31 -167.1(5) 2_655
O5 Cd2 N1 C31 -111.6(5) 2_655
O8 Cd2 N1 C31 106.8(5) .
C33 Cd2 N1 C31 -139.4(5) 2_655
O2 Cd2 N1 C30 -165.6(6) .
N2 Cd2 N1 C30 175.6(6) .
O6 Cd2 N1 C30 20.8(6) 2_655
O5 Cd2 N1 C30 76.2(6) 2_655
O8 Cd2 N1 C30 -65.4(6) .
C33 Cd2 N1 C30 48.4(6) 2_655
O2 Cd2 N2 C21 7.0(6) .
N1 Cd2 N2 C21 -178.0(6) .
O6 Cd2 N2 C21 -121.2(6) 2_655
O5 Cd2 N2 C21 -86.8(6) 2_655
O8 Cd2 N2 C21 114.2(6) .
C33 Cd2 N2 C21 -100.5(6) 2_655
O2 Cd2 N2 C32 -162.3(4) .
N1 Cd2 N2 C32 12.6(4) .
O6 Cd2 N2 C32 69.5(5) 2_655
O5 Cd2 N2 C32 103.8(4) 2_655
O8 Cd2 N2 C32 -55.1(5) .
C33 Cd2 N2 C32 90.1(4) 2_655
O7 Cd1 N3 C18 -8.4(6) .
O1 Cd1 N3 C18 104.9(5) .
N4 Cd1 N3 C18 179.5(6) .
O3 Cd1 N3 C18 -114.9(5) 3_655
O4 Cd1 N3 C18 -97.6(5) 3_655
C8 Cd1 N3 C18 -105.6(5) 3_655
O7 Cd1 N3 C19 152.1(4) .
O1 Cd1 N3 C19 -94.5(4) .
N4 Cd1 N3 C19 -19.9(4) .
O3 Cd1 N3 C19 45.6(5) 3_655
O4 Cd1 N3 C19 63.0(4) 3_655
C8 Cd1 N3 C19 54.9(4) 3_655
O7 Cd1 N4 C9 144.5(7) .
O1 Cd1 N4 C9 -54.8(6) .
O3 Cd1 N4 C9 40.6(6) 3_655
N3 Cd1 N4 C9 179.4(6) .
O4 Cd1 N4 C9 95.9(6) 3_655
C8 Cd1 N4 C9 67.9(6) 3_655
O7 Cd1 N4 C20 -14.8(10) .
O1 Cd1 N4 C20 145.9(4) .
O3 Cd1 N4 C20 -118.7(4) 3_655
N3 Cd1 N4 C20 20.0(4) .
O4 Cd1 N4 C20 -63.4(4) 3_655
C8 Cd1 N4 C20 -91.4(4) 3_655
O7 Cd1 O1 C7 -26.0(12) .
N4 Cd1 O1 C7 158.7(12) .
O3 Cd1 O1 C7 72.2(12) 3_655
N3 Cd1 O1 C7 -135.5(11) .
O4 Cd1 O1 C7 91.0(12) 3_655
C8 Cd1 O1 C7 79.4(12) 3_655
N1 Cd2 O2 C7 43.8(9) .
N2 Cd2 O2 C7 61.4(4) .
O6 Cd2 O2 C7 -142.8(4) 2_655
O5 Cd2 O2 C7 162.1(4) 2_655
O8 Cd2 O2 C7 -53.0(4) .
C33 Cd2 O2 C7 -171.0(4) 2_655
O1 Cd1 O7 C40 -58.7(4) .
N4 Cd1 O7 C40 101.2(8) .
O3 Cd1 O7 C40 -156.1(4) 3_655
N3 Cd1 O7 C40 68.2(4) .
O4 Cd1 O7 C40 148.9(4) 3_655
C8 Cd1 O7 C40 176.3(4) 3_655
O2 Cd2 O8 C40 -21.3(10) .
N1 Cd2 O8 C40 174.7(10) .
N2 Cd2 O8 C40 -123.0(10) .
O6 Cd2 O8 C40 81.8(10) 2_655
O5 Cd2 O8 C40 91.5(10) 2_655
C33 Cd2 O8 C40 87.5(10) 2_655
C6 C1 C2 C3 0.3(9) .
I1 C1 C2 C3 175.8(4) .
C1 C2 C3 C4 -0.2(8) .
C1 C2 C3 C7 -178.0(5) .
C2 C3 C4 C5 -0.5(8) .
C7 C3 C4 C5 177.3(5) .
C3 C4 C5 C6 1.1(8) .
C3 C4 C5 C8 -175.6(5) .
C2 C1 C6 C5 0.3(9) .
I1 C1 C6 C5 -175.3(4) .
C4 C5 C6 C1 -1.0(9) .
C8 C5 C6 C1 175.8(5) .
Cd1 O1 C7 O2 95.7(12) .
Cd1 O1 C7 C3 -87.8(12) .
Cd2 O2 C7 O1 2.2(7) .
Cd2 O2 C7 C3 -174.3(4) .
C4 C3 C7 O1 13.8(8) .
C2 C3 C7 O1 -168.4(6) .
C4 C3 C7 O2 -169.6(6) .
C2 C3 C7 O2 8.3(8) .
Cd1 O3 C8 O4 -2.7(6) 3_655
Cd1 O3 C8 C5 177.1(4) 3_655
Cd1 O4 C8 O3 2.7(6) 3_655
Cd1 O4 C8 C5 -177.1(4) 3_655
C6 C5 C8 O3 176.7(5) .
C4 C5 C8 O3 -6.6(8) .
C6 C5 C8 O4 -3.5(8) .
C4 C5 C8 O4 173.2(5) .
C20 N4 C9 C10 1.3(12) .
Cd1 N4 C9 C10 -156.8(7) .
N4 C9 C10 C11 -0.6(14) .
C9 C10 C11 C12 -0.5(14) .
C10 C11 C12 C20 0.9(13) .
C10 C11 C12 C13 -180.0(9) .
C11 C12 C13 C14 -179.2(9) .
C20 C12 C13 C14 -0.1(13) .
C12 C13 C14 C15 0.2(15) .
C13 C14 C15 C16 179.2(9) .
C13 C14 C15 C19 0.7(13) .
C14 C15 C16 C17 -179.6(8) .
C19 C15 C16 C17 -1.1(12) .
C15 C16 C17 C18 2.2(12) .
C19 N3 C18 C17 0.6(10) .
Cd1 N3 C18 C17 160.3(5) .
C16 C17 C18 N3 -2.0(11) .
C18 N3 C19 C15 0.5(9) .
Cd1 N3 C19 C15 -161.8(5) .
C18 N3 C19 C20 -179.6(6) .
Cd1 N3 C19 C20 18.0(7) .
C16 C15 C19 N3 -0.3(10) .
C14 C15 C19 N3 178.3(7) .
C16 C15 C19 C20 179.8(7) .
C14 C15 C19 C20 -1.5(10) .
C9 N4 C20 C12 -0.9(10) .
Cd1 N4 C20 C12 159.7(5) .
C9 N4 C20 C19 -179.5(6) .
Cd1 N4 C20 C19 -18.9(7) .
C11 C12 C20 N4 -0.2(11) .
C13 C12 C20 N4 -179.4(7) .
C11 C12 C20 C19 178.4(7) .
C13 C12 C20 C19 -0.8(11) .
N3 C19 C20 N4 0.4(9) .
C15 C19 C20 N4 -179.8(6) .
N3 C19 C20 C12 -178.3(6) .
C15 C19 C20 C12 1.6(10) .
C32 N2 C21 C22 1.0(11) .
Cd2 N2 C21 C22 -168.1(6) .
N2 C21 C22 C23 0.4(13) .
C21 C22 C23 C24 -2.2(13) .
C22 C23 C24 C32 2.4(12) .
C22 C23 C24 C25 -177.8(8) .
C23 C24 C25 C26 178.4(8) .
C32 C24 C25 C26 -1.7(12) .
C24 C25 C26 C27 -0.3(13) .
C25 C26 C27 C28 -177.0(8) .
C25 C26 C27 C31 3.1(12) .
C31 C27 C28 C29 -0.2(11) .
C26 C27 C28 C29 179.8(8) .
C27 C28 C29 C30 2.0(13) .
C31 N1 C30 C29 0.7(11) .
Cd2 N1 C30 C29 172.8(6) .
C28 C29 C30 N1 -2.3(12) .
C30 N1 C31 C27 1.2(10) .
Cd2 N1 C31 C27 -171.4(5) .
C30 N1 C31 C32 -176.7(6) .
Cd2 N1 C31 C32 10.7(8) .
C28 C27 C31 N1 -1.5(10) .
C26 C27 C31 N1 178.5(7) .
C28 C27 C31 C32 176.4(6) .
C26 C27 C31 C32 -3.6(10) .
C21 N2 C32 C24 -0.7(10) .
Cd2 N2 C32 C24 169.5(5) .
C21 N2 C32 C31 177.5(6) .
Cd2 N2 C32 C31 -12.3(7) .
C23 C24 C32 N2 -1.0(10) .
C25 C24 C32 N2 179.2(6) .
C23 C24 C32 C31 -179.1(6) .
C25 C24 C32 C31 1.1(10) .
N1 C31 C32 N2 1.3(9) .
C27 C31 C32 N2 -176.7(6) .
N1 C31 C32 C24 179.6(6) .
C27 C31 C32 C24 1.6(10) .
Cd2 O6 C33 O5 7.6(6) 2_645
Cd2 O6 C33 C34 -171.3(4) 2_645
Cd2 O5 C33 O6 -7.6(6) 2_645
Cd2 O5 C33 C34 171.4(4) 2_645
O6 C33 C34 C39 -3.6(8) .
O5 C33 C34 C39 177.4(5) .
O6 C33 C34 C35 170.6(5) .
O5 C33 C34 C35 -8.4(7) .
C39 C34 C35 C36 0.8(8) .
C33 C34 C35 C36 -173.5(5) .
C34 C35 C36 C37 0.5(8) .
C34 C35 C36 I2 175.5(4) .
C35 C36 C37 C38 -1.2(8) .
I2 C36 C37 C38 -176.2(4) .
C36 C37 C38 C39 0.6(8) .
C36 C37 C38 C40 179.2(5) .
C35 C34 C39 C38 -1.3(7) .
C33 C34 C39 C38 172.9(5) .
C37 C38 C39 C34 0.6(7) .
C40 C38 C39 C34 -177.9(5) .
Cd2 O8 C40 O7 83.9(11) .
Cd2 O8 C40 C38 -97.9(10) .
Cd1 O7 C40 O8 5.7(6) .
Cd1 O7 C40 C38 -172.6(4) .
C37 C38 C40 O8 4.3(8) .
C39 C38 C40 O8 -177.1(5) .
C37 C38 C40 O7 -177.3(5) .
C39 C38 C40 O7 1.3(7) .
