#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:10:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179365 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/62/4326248.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_4326248
loop_
_publ_author_name
'Curtis Y. Wang'
'Zachary M. Wilseck'
'Robert L. LaDuca'
_publ_section_title
;
 1D + 1D → 1D Polyrotaxane, 2D + 2D → 3D
 Interpenetrated, and 3D Self-Penetrated Divalent Metal Terephthalate
 Bis(pyridylformyl)piperazine Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8997
_journal_page_last               9003
_journal_paper_doi               10.1021/ic201196g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C80 H84 Cd4 N12 O32'
_chemical_formula_weight         2175.19
_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                100.348(2)
_cell_angle_beta                 97.0900(10)
_cell_angle_gamma                107.7160(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5104(13)
_cell_length_b                   12.7291(17)
_cell_length_c                   19.131(3)
_cell_measurement_reflns_used    4886
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.21
_cell_volume                     2130.7(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 0.997
_diffrn_measured_fraction_theta_max 0.988
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29954
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.8447
_exptl_absorpt_correction_T_min  0.7574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         7488
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0323
_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)+(0.0179P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                5070
_reflns_number_total             7488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201196g_si_002_3.cif
_cod_data_source_block           3
_cod_database_code               4326248
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
Cd1 Cd 0.80208(3) 0.94448(2) 0.432486(15) 0.02049(9) Uani 1 1 d .
Cd2 Cd 0.80467(3) 0.82555(3) 1.007771(15) 0.02409(10) Uani 1 1 d .
O1 O 0.8643(4) 1.5217(3) 0.56240(19) 0.0458(9) Uani 1 1 d .
O1W O 0.4540(6) 0.5718(3) 0.7757(2) 0.0834(14) Uani 1 1 d D
H1WA H 0.500(6) 0.637(3) 0.809(2) 0.100 Uiso 1 1 d D
H1WB H 0.409(6) 0.599(4) 0.744(2) 0.100 Uiso 1 1 d D
O2 O 0.6296(4) 0.7778(3) 0.87136(16) 0.0549(10) Uani 1 1 d .
O2W O 0.5128(7) 0.4065(5) 0.6727(4) 0.142(2) Uani 1 1 d D
H2WA H 0.445(5) 0.3450(17) 0.687(2) 0.171 Uiso 1 1 d D
H2WB H 0.5010 0.4603 0.7115 0.171 Uiso 1 1 d RD
O3 O 0.7389(4) 0.9843(3) 1.0170(2) 0.0638(12) Uani 1 1 d D
H3A H 0.6972 1.0240 1.0420 0.077 Uiso 1 1 d RD
H3B H 0.806(4) 1.035(3) 0.999(3) 0.077 Uiso 1 1 d D
O3W O 0.6051(5) 1.1091(4) 1.0947(2) 0.0593(11) Uani 1 1 d D
H3WA H 0.639(5) 1.119(4) 1.1421(12) 0.071 Uiso 1 1 d D
H3WB H 0.518(3) 1.119(4) 1.094(3) 0.071 Uiso 1 1 d D
O4 O 0.8114(4) 0.3876(2) 0.29525(16) 0.0373(8) Uani 1 1 d .
O4W O 0.7223(5) 1.1477(3) 0.23903(18) 0.0556(10) Uani 1 1 d D
H4WA H 0.747(6) 1.2166(19) 0.264(2) 0.067 Uiso 1 1 d D
H4WB H 0.718(6) 1.095(3) 0.264(2) 0.067 Uiso 1 1 d D
O5 O 0.5614(3) 0.8554(3) 0.36321(14) 0.0356(8) Uani 1 1 d .
O6 O 0.0688(3) 0.8645(2) 0.03962(15) 0.0347(8) Uani 1 1 d .
O7 O 1.1851(4) 0.3665(3) 0.02623(17) 0.0426(9) Uani 1 1 d .
O8 O 0.8732(3) 0.8639(3) 0.90589(15) 0.0390(8) Uani 1 1 d .
O9 O 0.7092(3) 0.9648(2) 0.30591(14) 0.0273(7) Uani 1 1 d .
O10 O -0.0689(3) 0.8259(2) 0.12221(15) 0.0339(8) Uani 1 1 d .
O11 O 0.9459(3) 0.9449(2) 0.55894(14) 0.0277(7) Uani 1 1 d .
O12 O 0.6987(3) 0.8902(2) 0.52871(14) 0.0267(7) Uani 1 1 d .
N1 N 1.0209(4) 0.4697(3) 0.25252(19) 0.0335(9) Uani 1 1 d .
N2 N 1.1400(4) 0.4652(3) 0.12576(19) 0.0310(9) Uani 1 1 d .
N3 N 0.8589(4) 0.7880(3) 0.38209(17) 0.0243(8) Uani 1 1 d .
N4 N 1.5868(4) 0.7200(3) 0.03941(17) 0.0246(8) Uani 1 1 d .
N5 N 0.7672(4) 1.1164(3) 0.46490(17) 0.0224(8) Uani 1 1 d .
N6 N 0.6140(4) 1.4666(3) 0.5308(3) 0.0591(13) Uani 1 1 d .
C1 C 1.4520(6) 0.6873(4) -0.0025(3) 0.0460(14) Uani 1 1 d .
H1 H 1.4394 0.7217 -0.0418 0.055 Uiso 1 1 calc R
C2 C 1.5988(5) 0.6722(4) 0.0952(2) 0.0422(13) Uani 1 1 d .
H2 H 1.6936 0.6961 0.1268 0.051 Uiso 1 1 calc R
C3 C 1.3304(5) 0.6057(4) 0.0089(3) 0.0496(15) Uani 1 1 d .
H3 H 1.2362 0.5843 -0.0228 0.060 Uiso 1 1 calc R
C4 C 1.1506(5) 0.5747(3) 0.1715(2) 0.0343(12) Uani 1 1 d .
H4A H 1.0654 0.5977 0.1529 0.041 Uiso 1 1 calc R
H4B H 1.2450 0.6334 0.1691 0.041 Uiso 1 1 calc R
C5 C 0.7464(5) 1.4485(4) 0.5363(2) 0.0303(11) Uani 1 1 d .
C6 C 1.1480(5) 0.5667(4) 0.2491(2) 0.0348(12) Uani 1 1 d .
H6A H 1.2430 0.5584 0.2708 0.042 Uiso 1 1 calc R
H6B H 1.1396 0.6371 0.2773 0.042 Uiso 1 1 calc R
C7 C 1.4810(5) 0.5899(4) 0.1096(2) 0.0413(13) Uani 1 1 d .
H7 H 1.4954 0.5579 0.1499 0.050 Uiso 1 1 calc R
C8 C 0.9066(5) 0.6178(3) 0.3948(2) 0.0250(10) Uani 1 1 d .
H8 H 0.9237 0.5700 0.4253 0.030 Uiso 1 1 calc R
C9 C 1.2166(5) 0.4554(4) 0.0714(2) 0.0294(11) Uani 1 1 d .
C10 C 1.0189(5) 0.3672(3) 0.1328(2) 0.0363(12) Uani 1 1 d .
H10A H 1.0285 0.2972 0.1048 0.044 Uiso 1 1 calc R
H10B H 0.9209 0.3723 0.1126 0.044 Uiso 1 1 calc R
C11 C 1.0238(6) 0.3613(3) 0.2109(2) 0.0391(13) Uani 1 1 d .
H11A H 0.9362 0.2982 0.2153 0.047 Uiso 1 1 calc R
H11B H 1.1166 0.3475 0.2300 0.047 Uiso 1 1 calc R
C12 C 0.3325(5) 0.8801(3) 0.1344(2) 0.0265(10) Uani 1 1 d .
H12 H 0.3414 0.8836 0.0859 0.032 Uiso 1 1 calc R
C13 C 0.8511(5) 0.7571(4) 0.3110(2) 0.0296(11) Uani 1 1 d .
H13 H 0.8306 0.8050 0.2813 0.036 Uiso 1 1 calc R
C14 C 0.9097(5) 0.4732(4) 0.2886(2) 0.0294(11) Uani 1 1 d .
C15 C 0.8175(5) 1.3072(3) 0.4536(2) 0.0276(10) Uani 1 1 d .
H15 H 0.8624 1.3651 0.4301 0.033 Uiso 1 1 calc R
C16 C 0.6922(5) 1.1379(3) 0.5179(2) 0.0266(10) Uani 1 1 d .
H16 H 0.6469 1.0784 0.5402 0.032 Uiso 1 1 calc R
C17 C 1.3433(5) 0.5547(3) 0.0654(2) 0.0250(10) Uani 1 1 d .
C18 C 0.9014(5) 0.5877(3) 0.3218(2) 0.0250(10) Uani 1 1 d .
C19 C 0.1834(5) 0.8565(3) 0.2262(2) 0.0236(10) Uani 1 1 d .
H19 H 0.0893 0.8459 0.2410 0.028 Uiso 1 1 calc R
C20 C 0.8271(5) 1.2007(3) 0.4332(2) 0.0263(10) Uani 1 1 d .
H20 H 0.8785 1.1863 0.3950 0.032 Uiso 1 1 calc R
C21 C 0.7418(5) 1.3289(3) 0.5086(2) 0.0244(10) Uani 1 1 d .
C22 C 0.3075(5) 0.8665(3) 0.2752(2) 0.0238(10) Uani 1 1 d .
H22 H 0.2982 0.8600 0.3233 0.029 Uiso 1 1 calc R
C23 C 0.4590(5) 0.8933(3) 0.1845(2) 0.0255(10) Uani 1 1 d .
H23 H 0.5542 0.9074 0.1704 0.031 Uiso 1 1 calc R
C24 C 0.8869(4) 0.7183(3) 0.4232(2) 0.0257(10) Uani 1 1 d .
H24 H 0.8932 0.7395 0.4740 0.031 Uiso 1 1 calc R
C25 C 0.7695(5) 0.8529(3) 0.7858(2) 0.0253(10) Uani 1 1 d .
C26 C 0.6435(5) 0.8351(3) 0.7343(2) 0.0259(10) Uani 1 1 d .
H26 H 0.5462 0.8086 0.7456 0.031 Uiso 1 1 calc R
C27 C 0.8716(5) 0.6580(3) 0.2788(2) 0.0310(11) Uani 1 1 d .
H27 H 0.8653 0.6384 0.2280 0.037 Uiso 1 1 calc R
C28 C 0.0558(5) 0.8507(3) 0.1019(2) 0.0271(10) Uani 1 1 d .
C29 C 0.1941(5) 0.8619(3) 0.1545(2) 0.0243(10) Uani 1 1 d .
C30 C 0.7553(6) 0.8297(4) 0.8595(2) 0.0310(11) Uani 1 1 d .
C31 C 0.8012(5) 0.8927(3) 0.6490(2) 0.0193(9) Uani 1 1 d .
C32 C 0.9262(5) 0.9122(3) 0.7012(2) 0.0232(10) Uani 1 1 d .
H32 H 1.0237 0.9390 0.6901 0.028 Uiso 1 1 calc R
C33 C 0.6586(5) 0.8557(3) 0.6662(2) 0.0241(10) Uani 1 1 d .
H33 H 0.5720 0.8447 0.6314 0.029 Uiso 1 1 calc R
C34 C 0.5818(5) 0.9030(3) 0.3113(2) 0.0237(10) Uani 1 1 d .
C35 C 0.4468(5) 0.8860(3) 0.2547(2) 0.0216(10) Uani 1 1 d .
C36 C 0.8164(5) 0.9116(3) 0.5748(2) 0.0208(10) Uani 1 1 d .
C37 C 0.9114(5) 0.8933(3) 0.7691(2) 0.0241(10) Uani 1 1 d .
H37 H 0.9985 0.9080 0.8045 0.029 Uiso 1 1 calc R
C38 C 0.6784(5) 1.2416(3) 0.5410(2) 0.0254(10) Uani 1 1 d .
H38 H 0.6257 1.2537 0.5791 0.030 Uiso 1 1 calc R
C39 C 0.4649(6) 1.3827(4) 0.4984(3) 0.0621(17) Uani 1 1 d .
H39A H 0.4755 1.3087 0.4787 0.074 Uiso 1 1 calc R
H39B H 0.4023 1.3731 0.5360 0.074 Uiso 1 1 calc R
C40 C 0.6087(6) 1.5801(4) 0.5596(3) 0.0569(16) Uani 1 1 d .
H40A H 0.5521 1.5781 0.5997 0.068 Uiso 1 1 calc R
H40B H 0.7120 1.6340 0.5787 0.068 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'
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
N3 Cd1 N5 168.36(11) . .
N3 Cd1 O12 102.12(10) . .
N5 Cd1 O12 89.51(10) . .
N3 Cd1 O5 87.38(11) . .
N5 Cd1 O5 93.92(11) . .
O12 Cd1 O5 86.33(10) . .
N3 Cd1 O11 88.61(11) . 2_776
N5 Cd1 O11 84.32(11) . 2_776
O12 Cd1 O11 124.52(9) . 2_776
O5 Cd1 O11 149.00(9) . 2_776
N3 Cd1 O9 89.99(10) . .
N5 Cd1 O9 81.58(10) . .
O12 Cd1 O9 137.55(10) . .
O5 Cd1 O9 53.36(9) . .
O11 Cd1 O9 95.93(9) 2_776 .
N3 Cd1 O11 89.14(10) . .
N5 Cd1 O11 97.69(10) . .
O12 Cd1 O11 52.65(9) . .
O5 Cd1 O11 136.96(9) . .
O11 Cd1 O11 73.65(9) 2_776 .
O9 Cd1 O11 169.56(9) . .
O8 Cd2 O3 84.85(12) . .
O8 Cd2 N4 135.73(12) . 1_456
O3 Cd2 N4 94.10(12) . 1_456
O8 Cd2 O10 135.49(11) . 1_656
O3 Cd2 O10 108.96(13) . 1_656
N4 Cd2 O10 86.64(11) 1_456 1_656
O8 Cd2 O6 80.26(10) . 1_656
O3 Cd2 O6 113.44(12) . 1_656
N4 Cd2 O6 137.92(10) 1_456 1_656
O10 Cd2 O6 55.29(10) 1_656 1_656
O8 Cd2 O7 91.21(11) . 2_766
O3 Cd2 O7 164.96(14) . 2_766
N4 Cd2 O7 78.61(11) 1_456 2_766
O10 Cd2 O7 83.96(11) 1_656 2_766
O6 Cd2 O7 80.03(11) 1_656 2_766
C34 O5 Cd1 97.2(3) . .
C28 O6 Cd2 90.6(3) . 1_454
C9 O7 Cd2 149.6(3) . 2_766
C30 O8 Cd2 106.1(3) . .
C34 O9 Cd1 86.5(2) . .
C28 O10 Cd2 91.4(2) . 1_454
C36 O11 Cd1 159.5(3) . 2_776
C36 O11 Cd1 85.3(2) . .
Cd1 O11 Cd1 106.35(9) 2_776 .
C36 O12 Cd1 100.4(2) . .
C14 N1 C6 126.1(4) . .
C14 N1 C11 120.9(4) . .
C6 N1 C11 113.1(3) . .
C9 N2 C10 119.9(4) . .
C9 N2 C4 123.6(3) . .
C10 N2 C4 115.5(3) . .
C13 N3 C24 117.8(3) . .
C13 N3 Cd1 121.5(3) . .
C24 N3 Cd1 120.4(3) . .
C1 N4 C2 116.9(4) . .
C1 N4 Cd2 123.3(3) . 1_654
C2 N4 Cd2 118.7(3) . 1_654
C20 N5 C16 117.6(3) . .
C20 N5 Cd1 120.5(3) . .
C16 N5 Cd1 121.9(3) . .
C5 N6 C40 120.0(4) . .
C5 N6 C39 126.9(4) . .
C40 N6 C39 113.1(4) . .
N4 C1 C3 122.5(4) . .
N4 C2 C7 123.4(4) . .
C17 C3 C1 120.6(4) . .
N2 C4 C6 111.0(3) . .
O1 C5 N6 123.3(4) . .
O1 C5 C21 120.0(4) . .
N6 C5 C21 116.8(4) . .
N1 C6 C4 110.1(4) . .
C17 C7 C2 119.5(4) . .
C18 C8 C24 119.0(4) . .
O7 C9 N2 121.8(4) . .
O7 C9 C17 118.3(4) . .
N2 C9 C17 119.9(4) . .
N2 C10 C11 110.9(4) . .
N1 C11 C10 108.5(3) . .
C29 C12 C23 120.5(4) . .
N3 C13 C27 122.5(4) . .
O4 C14 N1 123.6(4) . .
O4 C14 C18 118.0(4) . .
N1 C14 C18 118.3(4) . .
C20 C15 C21 119.2(4) . .
N5 C16 C38 122.7(4) . .
C7 C17 C3 117.1(4) . .
C7 C17 C9 122.3(4) . .
C3 C17 C9 120.2(4) . .
C8 C18 C27 118.7(4) . .
C8 C18 C14 119.8(3) . .
C27 C18 C14 121.1(4) . .
C22 C19 C29 120.7(4) . .
N5 C20 C15 122.9(4) . .
C15 C21 C38 118.1(4) . .
C15 C21 C5 119.0(4) . .
C38 C21 C5 122.6(4) . .
C19 C22 C35 120.1(4) . .
C35 C23 C12 120.2(4) . .
N3 C24 C8 122.9(4) . .
C26 C25 C37 119.3(4) . .
C26 C25 C30 121.2(4) . .
C37 C25 C30 119.5(4) . .
C25 C26 C33 120.4(4) . .
C13 C27 C18 119.0(4) . .
O6 C28 O10 122.7(4) . .
O6 C28 C29 118.8(4) . .
O10 C28 C29 118.5(4) . .
O6 C28 Cd2 61.8(2) . 1_454
O10 C28 Cd2 60.9(2) . 1_454
C29 C28 Cd2 178.7(3) . 1_454
C12 C29 C19 118.8(4) . .
C12 C29 C28 121.8(4) . .
C19 C29 C28 119.4(4) . .
O8 C30 O2 123.4(4) . .
O8 C30 C25 116.8(4) . .
O2 C30 C25 119.8(4) . .
C32 C31 C33 119.2(3) . .
C32 C31 C36 121.2(4) . .
C33 C31 C36 119.6(4) . .
C37 C32 C31 120.9(4) . .
C26 C33 C31 119.9(4) . .
O9 C34 O5 122.4(4) . .
O9 C34 C35 119.5(3) . .
O5 C34 C35 118.1(4) . .
C23 C35 C22 119.6(4) . .
C23 C35 C34 121.9(4) . .
C22 C35 C34 118.5(3) . .
O12 C36 O11 121.5(3) . .
O12 C36 C31 118.7(4) . .
O11 C36 C31 119.8(4) . .
C32 C37 C25 120.2(4) . .
C16 C38 C21 119.5(4) . .
C40 C39 N6 110.2(4) 2_686 .
C39 C40 N6 109.1(4) 2_686 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.298(3) .
Cd1 N5 2.300(3) .
Cd1 O12 2.307(2) .
Cd1 O5 2.327(3) .
Cd1 O11 2.350(3) 2_776
Cd1 O9 2.558(3) .
Cd1 O11 2.626(3) .
Cd2 O8 2.219(3) .
Cd2 O3 2.275(3) .
Cd2 N4 2.317(3) 1_456
Cd2 O10 2.363(3) 1_656
Cd2 O6 2.384(3) 1_656
Cd2 O7 2.449(3) 2_766
O1 C5 1.197(5) .
O2 C30 1.248(5) .
O4 C14 1.239(5) .
O5 C34 1.258(4) .
O6 C28 1.250(5) .
O6 Cd2 2.384(3) 1_454
O7 C9 1.223(5) .
O7 Cd2 2.449(3) 2_766
O8 C30 1.246(5) .
O9 C34 1.256(5) .
O10 C28 1.260(5) .
O10 Cd2 2.363(3) 1_454
O11 C36 1.268(4) .
O11 Cd1 2.350(3) 2_776
O12 C36 1.261(5) .
N1 C14 1.340(5) .
N1 C6 1.460(5) .
N1 C11 1.474(5) .
N2 C9 1.350(5) .
N2 C10 1.458(5) .
N2 C4 1.473(5) .
N3 C13 1.332(5) .
N3 C24 1.349(5) .
N4 C1 1.327(5) .
N4 C2 1.330(5) .
N4 Cd2 2.317(3) 1_654
N5 C20 1.338(5) .
N5 C16 1.345(5) .
N6 C5 1.343(5) .
N6 C40 1.469(5) .
N6 C39 1.469(6) .
C1 C3 1.369(6) .
C2 C7 1.376(6) .
C3 C17 1.369(6) .
C4 C6 1.510(5) .
C5 C21 1.504(6) .
C7 C17 1.365(6) .
C8 C18 1.371(5) .
C8 C24 1.373(5) .
C9 C17 1.491(6) .
C10 C11 1.505(6) .
C12 C29 1.380(5) .
C12 C23 1.389(5) .
C13 C27 1.381(6) .
C14 C18 1.511(5) .
C15 C20 1.376(5) .
C15 C21 1.380(5) .
C16 C38 1.366(5) .
C18 C27 1.386(5) .
C19 C22 1.371(5) .
C19 C29 1.401(5) .
C21 C38 1.384(5) .
C22 C35 1.390(5) .
C23 C35 1.380(5) .
C25 C26 1.386(5) .
C25 C37 1.390(5) .
C25 C30 1.505(5) .
C26 C33 1.391(5) .
C28 C29 1.507(5) .
C28 Cd2 2.704(4) 1_454
C31 C32 1.382(5) .
C31 C33 1.394(5) .
C31 C36 1.499(5) .
C32 C37 1.379(5) .
C34 C35 1.507(5) .
C39 C40 1.465(7) 2_686
C40 C39 1.465(7) 2_686
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O2 0.90(2) 1.92(2) 2.806(5) 169(6) .
O1W H1WB O4 0.882(19) 2.20(4) 2.946(5) 142(5) 2_666
O2W H2WA O5 0.96(2) 2.54(2) 3.116(6) 119.0(19) 2_666
O2W H2WB O1W 0.96 1.90 2.849(8) 169.8 .
O3 H3A O3W 0.85 1.83 2.683(5) 179.1 .
O3 H3B O6 0.904(19) 1.802(19) 2.706(4) 177(5) 2_676
O3W H3WA O4W 0.896(19) 1.849(19) 2.744(5) 175(5) 1_556
O3W H3WB O2 0.878(19) 2.27(3) 3.074(5) 152(5) 2_677
O4W H4WA O4 0.863(19) 2.02(2) 2.866(4) 165(4) 1_565
O4W H4WB O9 0.878(18) 1.958(19) 2.830(4) 172(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
N3 Cd1 O5 C34 -96.1(3) . .
N5 Cd1 O5 C34 72.3(3) . .
O12 Cd1 O5 C34 161.6(3) . .
O11 Cd1 O5 C34 -13.2(4) 2_776 .
O9 Cd1 O5 C34 -4.2(2) . .
O11 Cd1 O5 C34 178.0(2) . .
O3 Cd2 O8 C30 -79.6(3) . .
N4 Cd2 O8 C30 11.0(4) 1_456 .
O10 Cd2 O8 C30 168.5(3) 1_656 .
O6 Cd2 O8 C30 165.5(3) 1_656 .
O7 Cd2 O8 C30 85.9(3) 2_766 .
C28 Cd2 O8 C30 166.7(3) 1_656 .
N3 Cd1 O9 C34 90.9(2) . .
N5 Cd1 O9 C34 -97.2(2) . .
O12 Cd1 O9 C34 -17.2(3) . .
O5 Cd1 O9 C34 4.1(2) . .
O11 Cd1 O9 C34 179.5(2) 2_776 .
O11 Cd1 O9 C34 176.1(4) . .
N3 Cd1 O11 C36 -108.4(2) . .
N5 Cd1 O11 C36 81.1(2) . .
O12 Cd1 O11 C36 -2.4(2) . .
O5 Cd1 O11 C36 -23.2(3) . .
O11 Cd1 O11 C36 162.8(3) 2_776 .
O9 Cd1 O11 C36 166.3(4) . .
N3 Cd1 O11 Cd1 88.81(12) . 2_776
N5 Cd1 O11 Cd1 -81.74(12) . 2_776
O12 Cd1 O11 Cd1 -165.19(16) . 2_776
O5 Cd1 O11 Cd1 174.04(11) . 2_776
O11 Cd1 O11 Cd1 0.0 2_776 2_776
O9 Cd1 O11 Cd1 3.5(5) . 2_776
N3 Cd1 O12 C36 81.9(2) . .
N5 Cd1 O12 C36 -97.6(2) . .
O5 Cd1 O12 C36 168.4(2) . .
O11 Cd1 O12 C36 -14.9(3) 2_776 .
O9 Cd1 O12 C36 -174.6(2) . .
O11 Cd1 O12 C36 2.4(2) . .
N5 Cd1 N3 C13 -35.7(8) . .
O12 Cd1 N3 C13 146.7(3) . .
O5 Cd1 N3 C13 61.0(3) . .
O11 Cd1 N3 C13 -88.2(3) 2_776 .
O9 Cd1 N3 C13 7.7(3) . .
O11 Cd1 N3 C13 -161.9(3) . .
N5 Cd1 N3 C24 150.9(5) . .
O12 Cd1 N3 C24 -26.7(3) . .
O5 Cd1 N3 C24 -112.4(3) . .
O11 Cd1 N3 C24 98.4(3) 2_776 .
O9 Cd1 N3 C24 -165.7(3) . .
O11 Cd1 N3 C24 24.7(3) . .
N3 Cd1 N5 C20 -7.1(8) . .
O12 Cd1 N5 C20 170.5(3) . .
O5 Cd1 N5 C20 -103.2(3) . .
O11 Cd1 N5 C20 45.7(3) 2_776 .
O9 Cd1 N5 C20 -51.1(3) . .
O11 Cd1 N5 C20 118.3(3) . .
N3 Cd1 N5 C16 175.7(5) . .
O12 Cd1 N5 C16 -6.7(3) . .
O5 Cd1 N5 C16 79.6(3) . .
O11 Cd1 N5 C16 -131.5(3) 2_776 .
O9 Cd1 N5 C16 131.7(3) . .
O11 Cd1 N5 C16 -58.8(3) . .
C2 N4 C1 C3 -2.0(7) . .
Cd2 N4 C1 C3 165.5(4) 1_654 .
C1 N4 C2 C7 1.9(7) . .
Cd2 N4 C2 C7 -166.2(4) 1_654 .
N4 C1 C3 C17 0.7(8) . .
C9 N2 C4 C6 -141.8(4) . .
C10 N2 C4 C6 49.8(5) . .
C40 N6 C5 O1 -2.0(8) . .
C39 N6 C5 O1 178.6(5) . .
C40 N6 C5 C21 177.3(4) . .
C39 N6 C5 C21 -2.0(8) . .
C14 N1 C6 C4 -121.5(4) . .
C11 N1 C6 C4 58.4(5) . .
N2 C4 C6 N1 -50.7(5) . .
N4 C2 C7 C17 -0.5(8) . .
Cd2 O7 C9 N2 -77.7(7) 2_766 .
Cd2 O7 C9 C17 102.5(6) 2_766 .
C10 N2 C9 O7 1.9(6) . .
C4 N2 C9 O7 -166.0(4) . .
C10 N2 C9 C17 -178.3(4) . .
C4 N2 C9 C17 13.8(6) . .
C9 N2 C10 C11 138.8(4) . .
C4 N2 C10 C11 -52.3(5) . .
C14 N1 C11 C10 119.7(4) . .
C6 N1 C11 C10 -60.2(5) . .
N2 C10 C11 N1 54.9(5) . .
C24 N3 C13 C27 -0.5(6) . .
Cd1 N3 C13 C27 -174.1(3) . .
C6 N1 C14 O4 -173.3(4) . .
C11 N1 C14 O4 6.7(6) . .
C6 N1 C14 C18 8.1(6) . .
C11 N1 C14 C18 -171.9(4) . .
C20 N5 C16 C38 -1.5(6) . .
Cd1 N5 C16 C38 175.8(3) . .
C2 C7 C17 C3 -0.8(7) . .
C2 C7 C17 C9 171.3(4) . .
C1 C3 C17 C7 0.8(7) . .
C1 C3 C17 C9 -171.6(5) . .
O7 C9 C17 C7 -104.1(5) . .
N2 C9 C17 C7 76.0(6) . .
O7 C9 C17 C3 67.8(6) . .
N2 C9 C17 C3 -112.0(5) . .
C24 C8 C18 C27 -2.0(6) . .
C24 C8 C18 C14 -174.8(4) . .
O4 C14 C18 C8 59.6(6) . .
N1 C14 C18 C8 -121.8(4) . .
O4 C14 C18 C27 -113.1(5) . .
N1 C14 C18 C27 65.6(6) . .
C16 N5 C20 C15 1.4(6) . .
Cd1 N5 C20 C15 -175.9(3) . .
C21 C15 C20 N5 -0.7(6) . .
C20 C15 C21 C38 0.0(6) . .
C20 C15 C21 C5 173.2(4) . .
O1 C5 C21 C15 -60.5(6) . .
N6 C5 C21 C15 120.1(5) . .
O1 C5 C21 C38 112.3(5) . .
N6 C5 C21 C38 -67.0(6) . .
C29 C19 C22 C35 2.2(6) . .
C29 C12 C23 C35 1.3(6) . .
C13 N3 C24 C8 -0.3(6) . .
Cd1 N3 C24 C8 173.4(3) . .
C18 C8 C24 N3 1.6(6) . .
C37 C25 C26 C33 1.0(6) . .
C30 C25 C26 C33 -179.2(4) . .
N3 C13 C27 C18 0.0(7) . .
C8 C18 C27 C13 1.3(6) . .
C14 C18 C27 C13 174.0(4) . .
Cd2 O6 C28 O10 -0.1(4) 1_454 .
Cd2 O6 C28 C29 178.7(3) 1_454 .
Cd2 O10 C28 O6 0.1(4) 1_454 .
Cd2 O10 C28 C29 -178.7(3) 1_454 .
C23 C12 C29 C19 -0.2(6) . .
C23 C12 C29 C28 178.2(4) . .
C22 C19 C29 C12 -1.5(6) . .
C22 C19 C29 C28 -180.0(4) . .
O6 C28 C29 C12 -4.0(6) . .
O10 C28 C29 C12 174.9(4) . .
Cd2 C28 C29 C12 116(14) 1_454 .
O6 C28 C29 C19 174.4(4) . .
O10 C28 C29 C19 -6.8(6) . .
Cd2 C28 C29 C19 -66(14) 1_454 .
Cd2 O8 C30 O2 -4.4(5) . .
Cd2 O8 C30 C25 176.0(3) . .
C26 C25 C30 O8 -169.4(4) . .
C37 C25 C30 O8 10.4(6) . .
C26 C25 C30 O2 10.9(6) . .
C37 C25 C30 O2 -169.3(4) . .
C33 C31 C32 C37 1.4(6) . .
C36 C31 C32 C37 -179.2(4) . .
C25 C26 C33 C31 1.1(6) . .
C32 C31 C33 C26 -2.3(6) . .
C36 C31 C33 C26 178.3(4) . .
Cd1 O9 C34 O5 -7.3(4) . .
Cd1 O9 C34 C35 171.6(3) . .
Cd1 O5 C34 O9 8.1(4) . .
Cd1 O5 C34 C35 -170.9(3) . .
C12 C23 C35 C22 -0.6(6) . .
C12 C23 C35 C34 -178.3(4) . .
C19 C22 C35 C23 -1.1(6) . .
C19 C22 C35 C34 176.6(4) . .
O9 C34 C35 C23 27.6(6) . .
O5 C34 C35 C23 -153.5(4) . .
O9 C34 C35 C22 -150.1(4) . .
O5 C34 C35 C22 28.9(5) . .
Cd1 O12 C36 O11 -4.7(4) . .
Cd1 O12 C36 C31 177.5(3) . .
Cd1 O11 C36 O12 130.0(6) 2_776 .
Cd1 O11 C36 O12 4.1(4) . .
Cd1 O11 C36 C31 -52.3(9) 2_776 .
Cd1 O11 C36 C31 -178.2(3) . .
C32 C31 C36 O12 178.5(3) . .
C33 C31 C36 O12 -2.0(6) . .
C32 C31 C36 O11 0.8(6) . .
C33 C31 C36 O11 -179.8(4) . .
C31 C32 C37 C25 0.7(6) . .
C26 C25 C37 C32 -1.9(6) . .
C30 C25 C37 C32 178.3(4) . .
N5 C16 C38 C21 0.9(6) . .
C15 C21 C38 C16 -0.1(6) . .
C5 C21 C38 C16 -173.0(4) . .
C5 N6 C39 C40 -123.0(6) . 2_686
C40 N6 C39 C40 57.6(7) . 2_686
C5 N6 C40 C39 123.6(5) . 2_686
C39 N6 C40 C39 -57.0(7) . 2_686
