#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:19:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179572 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/37/4503712.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_4503712
loop_
_publ_author_name
'Martin, David P.'
'Montney, Matthew R.'
'Supkowski, Ronald M.'
'LaDuca, Robert L.'
_publ_section_title
;
 Cadmium Glutarate Coordination Polymers Containing Hydrogen-Bonding
 Capable Tethering Organodiimines: From Double Interpenetration to
 Supramolecular Cavities Containing an Unprecedented Water Tape Morphology
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3091
_journal_paper_doi               10.1021/cg8003118
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C30 H30 Cd2 N6 O8'
_chemical_formula_weight         827.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.242(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.701(2)
_cell_length_b                   9.8114(12)
_cell_length_c                   19.172(2)
_cell_measurement_temperature    173(2)
_cell_volume                     3132.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37283
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.128
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7617
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0455
_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)+(0.0070P)²+5.9570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                5950
_reflns_number_total             7617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8003118-file003.cif
_cod_data_source_block           mono
_cod_original_cell_volume        3132.9(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4503712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd1 Cd 0.681302(15) 0.27654(3) 0.072509(13) 0.01789(7) Uani 1 1 d .
Cd2 Cd 0.834516(15) 0.21252(3) -0.060127(13) 0.01883(7) Uani 1 1 d .
O1 O 0.73481(16) 0.0691(3) 0.08882(13) 0.0283(6) Uani 1 1 d .
O2 O 0.80489(17) 0.0198(3) -0.00282(15) 0.0323(7) Uani 1 1 d .
O3 O 0.74624(15) -0.6324(2) -0.01456(13) 0.0209(6) Uani 1 1 d .
O4 O 0.7746(2) -0.4803(3) -0.09414(15) 0.0420(8) Uani 1 1 d .
O5 O 0.58801(15) 0.4547(3) 0.09120(13) 0.0247(6) Uani 1 1 d .
O6 O 0.57303(16) 0.2647(3) 0.14991(13) 0.0259(6) Uani 1 1 d .
O7 O 0.41521(16) 0.2324(3) 0.34678(13) 0.0263(6) Uani 1 1 d .
O8 O 0.42427(16) 0.4426(3) 0.38537(14) 0.0291(7) Uani 1 1 d .
N1 N 0.73822(18) 0.1608(3) -0.14791(15) 0.0224(7) Uani 1 1 d .
N2 N 0.57756(19) 0.0407(3) -0.31352(16) 0.0223(7) Uani 1 1 d D
H2N H 0.578(2) -0.048(2) -0.317(2) 0.027 Uiso 1 1 d D
N3 N 0.42723(18) 0.2083(3) -0.47563(15) 0.0222(7) Uani 1 1 d .
N4 N 0.58699(17) 0.1869(3) -0.01355(15) 0.0206(7) Uani 1 1 d .
N5 N 0.4325(2) 0.0170(3) -0.17236(17) 0.0243(7) Uani 1 1 d D
H5N H 0.429(2) -0.072(2) -0.170(2) 0.029 Uiso 1 1 d D
N6 N 0.26884(18) 0.1576(3) -0.33262(15) 0.0220(7) Uani 1 1 d .
C1 C 0.7345(2) 0.0325(4) -0.17287(19) 0.0233(8) Uani 1 1 d .
H1 H 0.7689 -0.0342 -0.1507 0.028 Uiso 1 1 calc R
C2 C 0.6838(2) -0.0066(4) -0.22841(18) 0.0210(8) Uani 1 1 d .
H2 H 0.6841 -0.0981 -0.2446 0.025 Uiso 1 1 calc R
C3 C 0.6310(2) 0.0894(4) -0.26150(19) 0.0200(8) Uani 1 1 d .
C4 C 0.6348(2) 0.2223(4) -0.23563(19) 0.0238(8) Uani 1 1 d .
H4 H 0.6008 0.2910 -0.2564 0.029 Uiso 1 1 calc R
C5 C 0.6884(2) 0.2529(4) -0.17942(19) 0.0245(9) Uani 1 1 d .
H5 H 0.6901 0.3438 -0.1623 0.029 Uiso 1 1 calc R
C6 C 0.4808(2) 0.2879(4) -0.43955(19) 0.0258(8) Uani 1 1 d .
H6 H 0.4827 0.3816 -0.4518 0.031 Uiso 1 1 calc R
C7 C 0.5337(2) 0.2420(4) -0.38557(19) 0.0232(8) Uani 1 1 d .
H7 H 0.5714 0.3024 -0.3626 0.028 Uiso 1 1 calc R
C8 C 0.5305(2) 0.1053(4) -0.36541(19) 0.0200(8) Uani 1 1 d .
C9 C 0.4751(2) 0.0216(4) -0.4040(2) 0.0235(8) Uani 1 1 d .
H9 H 0.4710 -0.0723 -0.3928 0.028 Uiso 1 1 calc R
C10 C 0.4269(2) 0.0766(4) -0.4579(2) 0.0262(9) Uani 1 1 d .
H10 H 0.3911 0.0175 -0.4842 0.031 Uiso 1 1 calc R
C11 C 0.5927(2) 0.0579(4) -0.0356(2) 0.0236(8) Uani 1 1 d .
H11 H 0.6333 0.0019 -0.0132 0.028 Uiso 1 1 calc R
C12 C 0.5435(2) 0.0015(4) -0.08853(19) 0.0235(8) Uani 1 1 d .
H12 H 0.5506 -0.0905 -0.1022 0.028 Uiso 1 1 calc R
C13 C 0.4829(2) 0.0808(4) -0.12208(18) 0.0190(8) Uani 1 1 d .
C14 C 0.4754(2) 0.2143(4) -0.09855(18) 0.0208(8) Uani 1 1 d .
H14 H 0.4343 0.2719 -0.1189 0.025 Uiso 1 1 calc R
C15 C 0.5281(2) 0.2620(4) -0.04548(19) 0.0229(8) Uani 1 1 d .
H15 H 0.5224 0.3536 -0.0306 0.028 Uiso 1 1 calc R
C16 C 0.2640(2) 0.0331(4) -0.30396(19) 0.0241(9) Uani 1 1 d .
H16 H 0.2217 -0.0254 -0.3211 0.029 Uiso 1 1 calc R
C17 C 0.3169(2) -0.0141(4) -0.25114(19) 0.0238(9) Uani 1 1 d .
H17 H 0.3115 -0.1039 -0.2336 0.029 Uiso 1 1 calc R
C18 C 0.3785(2) 0.0703(4) -0.22332(18) 0.0208(8) Uani 1 1 d .
C19 C 0.3834(2) 0.2003(4) -0.25210(19) 0.0238(8) Uani 1 1 d .
H19 H 0.4238 0.2623 -0.2346 0.029 Uiso 1 1 calc R
C20 C 0.3288(2) 0.2377(4) -0.30648(19) 0.0251(9) Uani 1 1 d .
H20 H 0.3341 0.3255 -0.3265 0.030 Uiso 1 1 calc R
C21 C 0.7669(2) -0.0132(4) 0.04843(19) 0.0207(8) Uani 1 1 d .
C22 C 0.7566(3) -0.1626(4) 0.0626(2) 0.0309(10) Uani 1 1 d .
H22A H 0.7045 -0.1759 0.0832 0.037 Uiso 1 1 calc R
H22B H 0.7994 -0.1913 0.0980 0.037 Uiso 1 1 calc R
C23 C 0.7592(3) -0.2560(4) -0.0013(2) 0.0282(9) Uani 1 1 d .
H23A H 0.7224 -0.2202 -0.0399 0.034 Uiso 1 1 calc R
H23B H 0.8142 -0.2566 -0.0173 0.034 Uiso 1 1 calc R
C24 C 0.7350(3) -0.3993(4) 0.0158(2) 0.0291(9) Uani 1 1 d .
H24A H 0.7628 -0.4244 0.0614 0.035 Uiso 1 1 calc R
H24B H 0.6767 -0.3996 0.0218 0.035 Uiso 1 1 calc R
C25 C 0.7520(2) -0.5081(4) -0.0362(2) 0.0218(8) Uani 1 1 d .
C31 C 0.5485(2) 0.3804(4) 0.12930(19) 0.0204(8) Uani 1 1 d .
C32 C 0.4670(2) 0.4306(5) 0.1480(2) 0.0329(10) Uani 1 1 d .
H32A H 0.4282 0.4164 0.1071 0.040 Uiso 1 1 calc R
H32B H 0.4707 0.5300 0.1566 0.040 Uiso 1 1 calc R
C33 C 0.4333(2) 0.3637(4) 0.2117(2) 0.0300(9) Uani 1 1 d .
H33A H 0.3783 0.3982 0.2166 0.036 Uiso 1 1 calc R
H33B H 0.4298 0.2640 0.2040 0.036 Uiso 1 1 calc R
C34 C 0.4850(3) 0.3917(4) 0.2792(2) 0.0311(10) Uani 1 1 d .
H34A H 0.5353 0.3383 0.2795 0.037 Uiso 1 1 calc R
H34B H 0.4993 0.4896 0.2817 0.037 Uiso 1 1 calc R
C35 C 0.4399(2) 0.3533(4) 0.34204(19) 0.0225(8) 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'
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'
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 O3 104.87(9) . 1_565
O1 Cd1 N6 85.56(10) . 4_666
O3 Cd1 N6 99.20(10) 1_565 4_666
O1 Cd1 N4 89.86(10) . .
O3 Cd1 N4 87.86(10) 1_565 .
N6 Cd1 N4 172.37(11) 4_666 .
O1 Cd1 O5 154.77(9) . .
O3 Cd1 O5 100.19(9) 1_565 .
N6 Cd1 O5 93.34(10) 4_666 .
N4 Cd1 O5 88.21(10) . .
O1 Cd1 O6 100.32(9) . .
O3 Cd1 O6 153.90(9) 1_565 .
N6 Cd1 O6 89.36(10) 4_666 .
N4 Cd1 O6 85.46(10) . .
O5 Cd1 O6 54.45(8) . .
O1 Cd1 C31 127.60(11) . .
O3 Cd1 C31 126.74(10) 1_565 .
N6 Cd1 C31 93.78(11) 4_666 .
N4 Cd1 C31 84.18(11) . .
O5 Cd1 C31 27.23(9) . .
O6 Cd1 C31 27.40(9) . .
O2 Cd2 N3 95.79(11) . 4_666
O2 Cd2 N1 90.26(11) . .
N3 Cd2 N1 172.96(11) 4_666 .
O2 Cd2 O3 101.33(9) . 1_565
N3 Cd2 O3 85.80(10) 4_666 1_565
N1 Cd2 O3 89.49(10) . 1_565
O2 Cd2 O7 135.39(9) . 4_665
N3 Cd2 O7 93.60(10) 4_666 4_665
N1 Cd2 O7 84.56(10) . 4_665
O3 Cd2 O7 122.82(9) 1_565 4_665
O2 Cd2 O8 81.31(10) . 4_665
N3 Cd2 O8 96.35(10) 4_666 4_665
N1 Cd2 O8 88.11(10) . 4_665
O3 Cd2 O8 176.44(9) 1_565 4_665
O7 Cd2 O8 54.31(9) 4_665 4_665
O2 Cd2 C35 108.07(11) . 4_665
N3 Cd2 C35 97.42(11) 4_666 4_665
N1 Cd2 C35 84.06(11) . 4_665
O3 Cd2 C35 149.87(10) 1_565 4_665
O7 Cd2 C35 27.34(10) 4_665 4_665
O8 Cd2 C35 27.09(9) 4_665 4_665
C21 O1 Cd1 132.7(2) . .
C21 O2 Cd2 137.7(3) . .
C25 O3 Cd1 131.7(2) . 1_545
C25 O3 Cd2 115.5(2) . 1_545
Cd1 O3 Cd2 111.88(10) 1_545 1_545
C31 O5 Cd1 92.2(2) . .
C31 O6 Cd1 90.3(2) . .
C35 O7 Cd2 92.7(2) . 4_566
C35 O8 Cd2 90.7(2) . 4_566
C5 N1 C1 117.3(3) . .
C5 N1 Cd2 123.9(2) . .
C1 N1 Cd2 118.6(2) . .
C3 N2 C8 132.1(3) . .
C3 N2 H2N 113(3) . .
C8 N2 H2N 114(3) . .
C10 N3 C6 116.6(3) . .
C10 N3 Cd2 119.5(2) . 4_565
C6 N3 Cd2 123.9(2) . 4_565
C11 N4 C15 116.2(3) . .
C11 N4 Cd1 120.8(2) . .
C15 N4 Cd1 122.9(2) . .
C13 N5 C18 130.8(3) . .
C13 N5 H5N 117(3) . .
C18 N5 H5N 112(3) . .
C20 N6 C16 116.5(3) . .
C20 N6 Cd1 122.4(2) . 4_565
C16 N6 Cd1 121.0(2) . 4_565
N1 C1 C2 123.3(3) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 119.6(3) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
N2 C3 C4 126.4(3) . .
N2 C3 C2 116.5(3) . .
C4 C3 C2 117.0(3) . .
C5 C4 C3 119.4(3) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 123.3(3) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
N3 C6 C7 124.1(4) . .
N3 C6 H6 118.0 . .
C7 C6 H6 118.0 . .
C6 C7 C8 118.9(3) . .
C6 C7 H7 120.5 . .
C8 C7 H7 120.5 . .
N2 C8 C7 127.6(3) . .
N2 C8 C9 115.5(3) . .
C7 C8 C9 116.8(3) . .
C10 C9 C8 119.6(4) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
N3 C10 C9 123.9(3) . .
N3 C10 H10 118.0 . .
C9 C10 H10 118.0 . .
N4 C11 C12 124.1(3) . .
N4 C11 H11 118.0 . .
C12 C11 H11 118.0 . .
C11 C12 C13 119.3(4) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
N5 C13 C14 126.0(3) . .
N5 C13 C12 116.9(3) . .
C14 C13 C12 117.0(3) . .
C15 C14 C13 119.4(3) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
N4 C15 C14 124.0(4) . .
N4 C15 H15 118.0 . .
C14 C15 H15 118.0 . .
N6 C16 C17 123.5(3) . .
N6 C16 H16 118.2 . .
C17 C16 H16 118.2 . .
C16 C17 C18 119.9(3) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
N5 C18 C19 124.8(3) . .
N5 C18 C17 118.0(3) . .
C19 C18 C17 117.0(3) . .
C20 C19 C18 119.1(3) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
N6 C20 C19 124.0(4) . .
N6 C20 H20 118.0 . .
C19 C20 H20 118.0 . .
O2 C21 O1 125.4(3) . .
O2 C21 C22 117.7(3) . .
O1 C21 C22 116.9(3) . .
C21 C22 C23 115.3(3) . .
C21 C22 H22A 108.4 . .
C23 C22 H22A 108.4 . .
C21 C22 H22B 108.4 . .
C23 C22 H22B 108.4 . .
H22A C22 H22B 107.5 . .
C24 C23 C22 111.0(3) . .
C24 C23 H23A 109.4 . .
C22 C23 H23A 109.4 . .
C24 C23 H23B 109.4 . .
C22 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
C25 C24 C23 116.8(3) . .
C25 C24 H24A 108.1 . .
C23 C24 H24A 108.1 . .
C25 C24 H24B 108.1 . .
C23 C24 H24B 108.1 . .
H24A C24 H24B 107.3 . .
O4 C25 O3 122.3(3) . .
O4 C25 C24 121.9(3) . .
O3 C25 C24 115.7(3) . .
O5 C31 O6 122.3(3) . .
O5 C31 C32 118.0(3) . .
O6 C31 C32 119.7(3) . .
O5 C31 Cd1 60.55(19) . .
O6 C31 Cd1 62.32(19) . .
C32 C31 Cd1 169.5(3) . .
C31 C32 C33 116.1(3) . .
C31 C32 H32A 108.3 . .
C33 C32 H32A 108.3 . .
C31 C32 H32B 108.3 . .
C33 C32 H32B 108.3 . .
H32A C32 H32B 107.4 . .
C34 C33 C32 112.4(3) . .
C34 C33 H33A 109.1 . .
C32 C33 H33A 109.1 . .
C34 C33 H33B 109.1 . .
C32 C33 H33B 109.1 . .
H33A C33 H33B 107.9 . .
C35 C34 C33 110.3(3) . .
C35 C34 H34A 109.6 . .
C33 C34 H34A 109.6 . .
C35 C34 H34B 109.6 . .
C33 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
O8 C35 O7 121.8(3) . .
O8 C35 C34 119.6(3) . .
O7 C35 C34 118.4(3) . .
O8 C35 Cd2 62.24(19) . 4_566
O7 C35 Cd2 59.99(19) . 4_566
C34 C35 Cd2 169.9(3) . 4_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.236(3) .
Cd1 O3 2.243(2) 1_565
Cd1 N6 2.339(3) 4_666
Cd1 N4 2.365(3) .
Cd1 O5 2.386(3) .
Cd1 O6 2.425(3) .
Cd2 O2 2.260(3) .
Cd2 N3 2.292(3) 4_666
Cd2 N1 2.297(3) .
Cd2 O3 2.333(2) 1_565
Cd2 O7 2.377(3) 4_665
Cd2 O8 2.427(3) 4_665
O1 C21 1.264(4) .
O2 C21 1.251(4) .
O3 C25 1.294(4) .
O4 C25 1.230(4) .
O5 C31 1.254(4) .
O6 C31 1.260(4) .
O7 C35 1.261(4) .
O8 C35 1.249(4) .
N1 C5 1.342(5) .
N1 C1 1.346(5) .
N2 C3 1.374(4) .
N2 C8 1.376(4) .
N2 H2N 0.879(18) .
N3 C10 1.336(5) .
N3 C6 1.341(5) .
N3 Cd2 2.292(3) 4_565
N4 C11 1.340(5) .
N4 C15 1.340(5) .
N5 C13 1.382(4) .
N5 C18 1.383(4) .
N5 H5N 0.874(18) .
N6 C20 1.341(5) .
N6 C16 1.344(5) .
N6 Cd1 2.339(3) 4_565
C1 C2 1.366(5) .
C1 H1 0.9500 .
C2 C3 1.409(5) .
C2 H2 0.9500 .
C3 C4 1.394(5) .
C4 C5 1.383(5) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.385(5) .
C6 H6 0.9500 .
C7 C8 1.398(5) .
C7 H7 0.9500 .
C8 C9 1.406(5) .
C9 C10 1.373(5) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.375(5) .
C11 H11 0.9500 .
C12 C13 1.395(5) .
C12 H12 0.9500 .
C13 C14 1.394(5) .
C14 C15 1.377(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.374(5) .
C16 H16 0.9500 .
C17 C18 1.396(5) .
C17 H17 0.9500 .
C18 C19 1.394(5) .
C19 C20 1.383(5) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.503(5) .
C22 C23 1.534(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.506(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.503(5) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C31 C32 1.515(5) .
C32 C33 1.529(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.527(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.515(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 Cd2 2.742(4) 4_566
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
O3 Cd1 O1 C21 -28.2(3) 1_565 .
N6 Cd1 O1 C21 -126.6(3) 4_666 .
N4 Cd1 O1 C21 59.5(3) . .
O5 Cd1 O1 C21 145.0(3) . .
O6 Cd1 O1 C21 144.9(3) . .
C31 Cd1 O1 C21 142.1(3) . .
N3 Cd2 O2 C21 73.8(4) 4_666 .
N1 Cd2 O2 C21 -102.6(4) . .
O3 Cd2 O2 C21 -13.0(4) 1_565 .
O7 Cd2 O2 C21 174.9(3) 4_665 .
O8 Cd2 O2 C21 169.4(4) 4_665 .
C35 Cd2 O2 C21 173.6(4) 4_665 .
O1 Cd1 O5 C31 -5.1(3) . .
O3 Cd1 O5 C31 168.2(2) 1_565 .
N6 Cd1 O5 C31 -91.8(2) 4_666 .
N4 Cd1 O5 C31 80.7(2) . .
O6 Cd1 O5 C31 -5.0(2) . .
O1 Cd1 O6 C31 -175.1(2) . .
O3 Cd1 O6 C31 -10.4(3) 1_565 .
N6 Cd1 O6 C31 99.5(2) 4_666 .
N4 Cd1 O6 C31 -86.1(2) . .
O5 Cd1 O6 C31 4.9(2) . .
O2 Cd2 N1 C5 139.3(3) . .
N3 Cd2 N1 C5 -9.9(11) 4_666 .
O3 Cd2 N1 C5 38.0(3) 1_565 .
O7 Cd2 N1 C5 -85.0(3) 4_665 .
O8 Cd2 N1 C5 -139.4(3) 4_665 .
C35 Cd2 N1 C5 -112.5(3) 4_665 .
O2 Cd2 N1 C1 -45.3(3) . .
N3 Cd2 N1 C1 165.4(8) 4_666 .
O3 Cd2 N1 C1 -146.6(3) 1_565 .
O7 Cd2 N1 C1 90.3(3) 4_665 .
O8 Cd2 N1 C1 36.0(3) 4_665 .
C35 Cd2 N1 C1 62.8(3) 4_665 .
O1 Cd1 N4 C11 -7.4(3) . .
O3 Cd1 N4 C11 97.4(3) 1_565 .
N6 Cd1 N4 C11 -60.5(9) 4_666 .
O5 Cd1 N4 C11 -162.3(3) . .
O6 Cd1 N4 C11 -107.8(3) . .
C31 Cd1 N4 C11 -135.3(3) . .
O1 Cd1 N4 C15 176.1(3) . .
O3 Cd1 N4 C15 -79.0(3) 1_565 .
N6 Cd1 N4 C15 123.1(8) 4_666 .
O5 Cd1 N4 C15 21.3(3) . .
O6 Cd1 N4 C15 75.7(3) . .
C31 Cd1 N4 C15 48.3(3) . .
C5 N1 C1 C2 0.8(6) . .
Cd2 N1 C1 C2 -174.9(3) . .
N1 C1 C2 C3 -1.2(6) . .
C8 N2 C3 C4 19.7(7) . .
C8 N2 C3 C2 -164.4(4) . .
C1 C2 C3 N2 -175.3(3) . .
C1 C2 C3 C4 1.0(5) . .
N2 C3 C4 C5 175.3(4) . .
C2 C3 C4 C5 -0.6(6) . .
C1 N1 C5 C4 -0.3(6) . .
Cd2 N1 C5 C4 175.1(3) . .
C3 C4 C5 N1 0.3(6) . .
C10 N3 C6 C7 -1.0(6) . .
Cd2 N3 C6 C7 175.9(3) 4_565 .
N3 C6 C7 C8 -1.7(6) . .
C3 N2 C8 C7 10.5(7) . .
C3 N2 C8 C9 -172.2(4) . .
C6 C7 C8 N2 179.9(4) . .
C6 C7 C8 C9 2.5(5) . .
N2 C8 C9 C10 -178.5(4) . .
C7 C8 C9 C10 -0.8(6) . .
C6 N3 C10 C9 2.9(6) . .
Cd2 N3 C10 C9 -174.1(3) 4_565 .
C8 C9 C10 N3 -2.0(6) . .
C15 N4 C11 C12 1.1(6) . .
Cd1 N4 C11 C12 -175.5(3) . .
N4 C11 C12 C13 -0.5(6) . .
C18 N5 C13 C14 18.9(7) . .
C18 N5 C13 C12 -165.7(4) . .
C11 C12 C13 N5 -176.7(4) . .
C11 C12 C13 C14 -0.9(5) . .
N5 C13 C14 C15 176.8(4) . .
C12 C13 C14 C15 1.5(5) . .
C11 N4 C15 C14 -0.5(5) . .
Cd1 N4 C15 C14 176.1(3) . .
C13 C14 C15 N4 -0.8(6) . .
C20 N6 C16 C17 -0.7(6) . .
Cd1 N6 C16 C17 175.8(3) 4_565 .
N6 C16 C17 C18 1.7(6) . .
C13 N5 C18 C19 25.2(7) . .
C13 N5 C18 C17 -158.6(4) . .
C16 C17 C18 N5 -177.3(4) . .
C16 C17 C18 C19 -0.8(6) . .
N5 C18 C19 C20 175.3(4) . .
C17 C18 C19 C20 -1.0(6) . .
C16 N6 C20 C19 -1.2(6) . .
Cd1 N6 C20 C19 -177.6(3) 4_565 .
C18 C19 C20 N6 2.1(6) . .
Cd2 O2 C21 O1 -5.0(6) . .
Cd2 O2 C21 C22 173.6(3) . .
Cd1 O1 C21 O2 30.4(6) . .
Cd1 O1 C21 C22 -148.2(3) . .
O2 C21 C22 C23 -26.1(5) . .
O1 C21 C22 C23 152.6(4) . .
C21 C22 C23 C24 -170.7(4) . .
C22 C23 C24 C25 -166.9(4) . .
Cd1 O3 C25 O4 -162.8(3) 1_545 .
Cd2 O3 C25 O4 28.9(5) 1_545 .
Cd1 O3 C25 C24 21.4(5) 1_545 .
Cd2 O3 C25 C24 -146.8(3) 1_545 .
C23 C24 C25 O4 -9.3(6) . .
C23 C24 C25 O3 166.4(3) . .
Cd1 O5 C31 O6 9.2(4) . .
Cd1 O5 C31 C32 -168.1(3) . .
Cd1 O6 C31 O5 -9.1(4) . .
Cd1 O6 C31 C32 168.2(3) . .
O1 Cd1 C31 O5 177.25(19) . .
O3 Cd1 C31 O5 -14.5(3) 1_565 .
N6 Cd1 C31 O5 89.9(2) 4_666 .
N4 Cd1 C31 O5 -97.4(2) . .
O6 Cd1 C31 O5 171.2(4) . .
O1 Cd1 C31 O6 6.0(3) . .
O3 Cd1 C31 O6 174.30(18) 1_565 .
N6 Cd1 C31 O6 -81.3(2) 4_666 .
N4 Cd1 C31 O6 91.4(2) . .
O5 Cd1 C31 O6 -171.2(4) . .
O1 Cd1 C31 C32 -97.8(15) . .
O3 Cd1 C31 C32 70.5(15) 1_565 .
N6 Cd1 C31 C32 174.9(15) 4_666 .
N4 Cd1 C31 C32 -12.5(15) . .
O5 Cd1 C31 C32 85.0(15) . .
O6 Cd1 C31 C32 -103.8(15) . .
O5 C31 C32 C33 -160.8(4) . .
O6 C31 C32 C33 21.8(6) . .
Cd1 C31 C32 C33 120.0(14) . .
C31 C32 C33 C34 63.7(5) . .
C32 C33 C34 C35 166.5(3) . .
Cd2 O8 C35 O7 -7.3(4) 4_566 .
Cd2 O8 C35 C34 168.7(3) 4_566 .
Cd2 O7 C35 O8 7.4(4) 4_566 .
Cd2 O7 C35 C34 -168.6(3) 4_566 .
C33 C34 C35 O8 -118.3(4) . .
C33 C34 C35 O7 57.8(5) . .
C33 C34 C35 Cd2 -20.4(18) . 4_566
