#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/25/4502516.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_4502516
loop_
_publ_author_name
'Bai, Hong-Ye'
'Ma, Jian-Fang'
'Yang, Jin'
'Liu, Ying-Ying'
Hua-Wu,
'Ma, Ji-Cheng'
_publ_section_title
;
 Effect of Anions on the Self-Assembly of Cd(II)-Containing Coordination
 Polymers Based on a Novel Flexible Tetrakis(imidazole) Ligand
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              995
_journal_paper_doi               10.1021/cg901332m
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C64 H88 Cd5 N16 O26'
_chemical_formula_weight         2059.50
_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                 112.985(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   42.4374(12)
_cell_length_b                   10.5633(3)
_cell_length_c                   18.6767(4)
_cell_measurement_reflns_used    9597
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      4.3
_cell_volume                     7707.7(4)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38683
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         9597
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                6647
_reflns_number_total             9597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901332m_si_002.cif
_cod_data_source_block           Compound-5
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4502516
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
Cd1 Cd 1.0000 0.68644(3) 0.2500 0.03584(9) Uani 1 2 d S
Cd2 Cd 0.909595(6) 0.38705(2) 0.252309(12) 0.02754(7) Uani 1 1 d .
Cd3 Cd 0.825921(6) 0.54365(2) 0.238337(13) 0.03439(7) Uani 1 1 d .
C1 C 0.84326(9) 0.7774(3) 0.15078(18) 0.0341(7) Uani 1 1 d .
H1 H 0.8629 0.7919 0.1952 0.041 Uiso 1 1 calc R
C2 C 0.79520(9) 0.7043(4) 0.07212(19) 0.0396(8) Uani 1 1 d .
H2 H 0.7752 0.6566 0.0520 0.048 Uiso 1 1 calc R
C3 C 0.80444(9) 0.7932(4) 0.03298(19) 0.0404(8) Uani 1 1 d .
H3 H 0.7922 0.8188 -0.0181 0.049 Uiso 1 1 calc R
C4 C 0.85673(9) 0.9387(3) 0.06965(19) 0.0355(7) Uani 1 1 d .
H4A H 0.8729 0.9676 0.1199 0.043 Uiso 1 1 calc R
H4B H 0.8419 1.0095 0.0452 0.043 Uiso 1 1 calc R
C5 C 0.87721(8) 0.9053(3) 0.01949(17) 0.0272(6) Uani 1 1 d .
C6 C 0.85112(8) 0.8780(3) -0.06450(16) 0.0293(7) Uani 1 1 d .
C7 C 0.87902(8) 0.7558(3) -0.13945(18) 0.0323(7) Uani 1 1 d .
H7 H 0.8765 0.6766 -0.1206 0.039 Uiso 1 1 calc R
C8 C 0.87560(9) 0.9600(3) -0.16069(18) 0.0383(8) Uani 1 1 d .
H8 H 0.8708 1.0458 -0.1597 0.046 Uiso 1 1 calc R
C9 C 0.89164(9) 0.9038(3) -0.20215(18) 0.0363(8) Uani 1 1 d .
H9 H 0.8999 0.9456 -0.2352 0.044 Uiso 1 1 calc R
C10 C 0.89756(9) 1.0252(3) 0.01469(17) 0.0318(7) Uani 1 1 d .
H10A H 0.9145 1.0005 -0.0057 0.038 Uiso 1 1 calc R
H10B H 0.8819 1.0835 -0.0223 0.038 Uiso 1 1 calc R
C11 C 0.94566(9) 1.0659(3) 0.14780(19) 0.0363(8) Uani 1 1 d .
H11 H 0.9603 0.9988 0.1506 0.044 Uiso 1 1 calc R
C12 C 0.95020(9) 1.1570(3) 0.20144(19) 0.0382(8) Uani 1 1 d .
H12 H 0.9690 1.1632 0.2484 0.046 Uiso 1 1 calc R
C13 C 0.90269(9) 1.1974(3) 0.10860(19) 0.0340(7) Uani 1 1 d .
H13 H 0.8821 1.2356 0.0778 0.041 Uiso 1 1 calc R
C14 C 0.90403(8) 0.7993(3) 0.05327(18) 0.0306(7) Uani 1 1 d .
H14A H 0.9139 0.7807 0.0155 0.037 Uiso 1 1 calc R
H14B H 0.9223 0.8322 0.0993 0.037 Uiso 1 1 calc R
C15 C 0.86803(8) 0.5950(3) 0.02902(18) 0.0305(7) Uani 1 1 d .
H15 H 0.8543 0.6026 -0.0236 0.037 Uiso 1 1 calc R
C16 C 0.86806(8) 0.4997(3) 0.07590(17) 0.0318(7) Uani 1 1 d .
H16 H 0.8539 0.4290 0.0608 0.038 Uiso 1 1 calc R
C17 C 0.90610(8) 0.6305(3) 0.14630(18) 0.0304(7) Uani 1 1 d .
H17 H 0.9233 0.6690 0.1882 0.036 Uiso 1 1 calc R
C18 C 0.98112(8) 0.4600(3) 0.33575(18) 0.0326(7) Uani 1 1 d .
C19 C 1.01798(8) 0.4746(4) 0.39249(18) 0.0384(8) Uani 1 1 d .
H19A H 1.0213 0.5610 0.4115 0.046 Uiso 1 1 calc R
H19B H 1.0327 0.4614 0.3645 0.046 Uiso 1 1 calc R
C20 C 1.02934(9) 0.3859(4) 0.46192(18) 0.0397(8) Uani 1 1 d .
H20A H 1.0304 0.3002 0.4444 0.048 Uiso 1 1 calc R
H20B H 1.0126 0.3877 0.4853 0.048 Uiso 1 1 calc R
C21 C 1.06415(9) 0.4220(4) 0.52278(19) 0.0402(8) Uani 1 1 d .
H21A H 1.0809 0.4197 0.4994 0.048 Uiso 1 1 calc R
H21B H 1.0631 0.5081 0.5399 0.048 Uiso 1 1 calc R
C22 C 1.07569(9) 0.3347(3) 0.59280(18) 0.0389(8) Uani 1 1 d .
H22A H 1.0594 0.3395 0.6175 0.047 Uiso 1 1 calc R
H22B H 1.0759 0.2482 0.5755 0.047 Uiso 1 1 calc R
C23 C 1.11054(9) 0.3677(3) 0.65110(17) 0.0324(7) Uani 1 1 d .
C24 C 0.81097(10) 0.3240(4) 0.1495(2) 0.0436(9) Uani 1 1 d .
C25 C 0.80711(13) 0.1968(5) 0.1100(3) 0.0709(13) Uani 1 1 d .
H25A H 0.8119 0.2085 0.0637 0.085 Uiso 1 1 calc R
H25B H 0.8248 0.1417 0.1446 0.085 Uiso 1 1 calc R
C26 C 0.77476(17) 0.1297(6) 0.0870(4) 0.0930(19) Uani 1 1 d .
H26A H 0.7577 0.1807 0.0476 0.112 Uiso 1 1 calc R
H26B H 0.7771 0.0520 0.0618 0.112 Uiso 1 1 calc R
C27 C 0.76116(15) 0.0968(6) 0.1419(3) 0.0913(19) Uani 1 1 d .
H27A H 0.7572 0.1744 0.1649 0.110 Uiso 1 1 calc R
H27B H 0.7785 0.0492 0.1830 0.110 Uiso 1 1 calc R
C28 C 0.72836(14) 0.0207(6) 0.1141(3) 0.0801(15) Uani 1 1 d .
H28A H 0.7131 0.0552 0.0645 0.096 Uiso 1 1 calc R
H28B H 0.7338 -0.0654 0.1048 0.096 Uiso 1 1 calc R
C29 C 0.70913(10) 0.0153(4) 0.1671(2) 0.0468(9) Uani 1 1 d .
C30 C 0.98284(11) 0.8507(3) 0.3386(2) 0.0442(9) Uani 1 1 d .
C31 C 0.97730(11) 0.9477(4) 0.3933(2) 0.0542(10) Uani 1 1 d .
H31A H 0.9766 1.0314 0.3713 0.065 Uiso 1 1 calc R
H31B H 0.9551 0.9323 0.3950 0.065 Uiso 1 1 calc R
C32 C 1.00352(11) 0.9482(4) 0.4746(2) 0.0559(11) Uani 1 1 d .
H32A H 1.0259 0.9624 0.4736 0.067 Uiso 1 1 calc R
H32B H 1.0038 0.8660 0.4980 0.067 Uiso 1 1 calc R
N1 N 0.81972(7) 0.6939(3) 0.14678(15) 0.0361(6) Uani 1 1 d .
N2 N 0.83568(7) 0.8395(3) 0.08325(15) 0.0328(6) Uani 1 1 d .
N3 N 0.86775(7) 0.8648(2) -0.12024(14) 0.0282(6) Uani 1 1 d .
N4 N 0.89399(7) 0.7753(3) -0.18813(14) 0.0324(6) Uani 1 1 d .
N5 N 0.91514(7) 1.0925(2) 0.08853(14) 0.0300(6) Uani 1 1 d .
N6 N 0.92320(7) 1.2390(3) 0.17692(14) 0.0327(6) Uani 1 1 d .
N7 N 0.89245(6) 0.6804(2) 0.07423(14) 0.0287(6) Uani 1 1 d .
N8 N 0.89210(7) 0.5208(2) 0.15010(14) 0.0302(6) Uani 1 1 d .
O1 O 0.96268(6) 0.3772(3) 0.34707(13) 0.0460(6) Uani 1 1 d .
O2 O 0.96989(6) 0.5338(2) 0.27802(13) 0.0397(6) Uani 1 1 d .
O3 O 0.71450(7) 0.1007(3) 0.21705(16) 0.0558(7) Uani 1 1 d .
O4 O 0.68703(8) -0.0684(3) 0.15718(16) 0.0587(8) Uani 1 1 d .
O5 O 0.78658(8) 0.3904(3) 0.1455(2) 0.0809(10) Uani 1 1 d .
O6 O 0.84052(7) 0.3636(3) 0.18556(15) 0.0528(7) Uani 1 1 d .
O7 O 0.95938(8) 0.8287(3) 0.27635(16) 0.0591(7) Uani 1 1 d .
O8 O 1.01246(7) 0.7964(3) 0.36122(15) 0.0532(7) Uani 1 1 d .
O9 O 1.11514(6) 0.4738(2) 0.68574(13) 0.0398(6) Uani 1 1 d .
O10 O 1.13483(7) 0.2916(3) 0.66636(15) 0.0530(7) Uani 1 1 d .
O1W O 0.83365(9) 0.7753(3) 0.44431(18) 0.0700(9) Uani 1 1 d D
H1C H 0.8167(12) 0.827(5) 0.423(3) 0.105 Uiso 1 1 d D
H1D H 0.8399(14) 0.752(5) 0.408(3) 0.105 Uiso 1 1 d D
O2W O 0.72700(11) 0.6934(4) 0.1676(2) 0.0875(11) Uani 1 1 d D
H2C H 0.7176(15) 0.765(4) 0.172(4) 0.131 Uiso 1 1 d D
H2D H 0.7465(11) 0.683(6) 0.207(3) 0.131 Uiso 1 1 d D
O3W O 0.72001(9) 0.4489(4) 0.1022(3) 0.0950(12) Uani 1 1 d D
H3C H 0.7390(12) 0.404(6) 0.124(4) 0.143 Uiso 1 1 d D
H3D H 0.7268(18) 0.517(5) 0.135(4) 0.143 Uiso 1 1 d 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
O2 Cd1 O2 88.04(13) . 2_755
O2 Cd1 O8 129.43(9) . 2_755
O2 Cd1 O8 96.05(9) 2_755 2_755
O2 Cd1 O8 96.05(9) . .
O2 Cd1 O8 129.43(9) 2_755 .
O8 Cd1 O8 118.02(15) 2_755 .
O2 Cd1 O7 170.70(10) . 2_755
O2 Cd1 O7 83.45(9) 2_755 2_755
O8 Cd1 O7 55.64(10) 2_755 2_755
O8 Cd1 O7 86.53(9) . 2_755
O2 Cd1 O7 83.45(9) . .
O2 Cd1 O7 170.70(10) 2_755 .
O8 Cd1 O7 86.53(9) 2_755 .
O8 Cd1 O7 55.64(10) . .
O7 Cd1 O7 105.28(14) 2_755 .
O2 Cd1 C30 90.25(10) . .
O2 Cd1 C30 157.53(11) 2_755 .
O8 Cd1 C30 102.28(11) 2_755 .
O8 Cd1 C30 28.67(11) . .
O7 Cd1 C30 96.18(10) 2_755 .
O7 Cd1 C30 26.99(11) . .
O2 Cd1 C30 157.53(11) . 2_755
O2 Cd1 C30 90.25(10) 2_755 2_755
O8 Cd1 C30 28.67(11) 2_755 2_755
O8 Cd1 C30 102.28(11) . 2_755
O7 Cd1 C30 26.99(11) 2_755 2_755
O7 Cd1 C30 96.18(10) . 2_755
C30 Cd1 C30 99.59(15) . 2_755
N8 Cd2 O1 126.16(9) . .
N8 Cd2 N4 145.33(10) . 6_566
O1 Cd2 N4 88.50(9) . 6_566
N8 Cd2 N6 89.20(9) . 1_545
O1 Cd2 N6 92.07(10) . 1_545
N4 Cd2 N6 88.72(9) 6_566 1_545
N8 Cd2 O9 87.84(9) . 5_766
O1 Cd2 O9 98.24(9) . 5_766
N4 Cd2 O9 87.69(9) 6_566 5_766
N6 Cd2 O9 168.99(9) 1_545 5_766
O3 Cd3 N1 102.09(10) 4_655 .
O3 Cd3 O6 137.49(10) 4_655 .
N1 Cd3 O6 102.89(10) . .
O3 Cd3 O9 125.44(9) 4_655 5_766
N1 Cd3 O9 106.98(9) . 5_766
O6 Cd3 O9 78.20(9) . 5_766
O3 Cd3 O5 91.77(11) 4_655 .
N1 Cd3 O5 94.67(12) . .
O6 Cd3 O5 52.44(10) . .
O9 Cd3 O5 129.59(10) 5_766 .
O3 Cd3 O4 54.10(9) 4_655 4_655
N1 Cd3 O4 156.19(9) . 4_655
O6 Cd3 O4 96.81(9) . 4_655
O9 Cd3 O4 89.92(9) 5_766 4_655
O5 Cd3 O4 86.77(12) . 4_655
O3 Cd3 O10 86.81(10) 4_655 5_766
N1 Cd3 O10 84.37(10) . 5_766
O6 Cd3 O10 129.39(9) . 5_766
O9 Cd3 O10 52.33(8) 5_766 5_766
O5 Cd3 O10 178.08(10) . 5_766
O4 Cd3 O10 93.43(10) 4_655 5_766
O3 Cd3 C29 27.00(11) 4_655 4_655
N1 Cd3 C29 129.09(11) . 4_655
O6 Cd3 C29 119.00(11) . 4_655
O9 Cd3 C29 108.70(10) 5_766 4_655
O5 Cd3 C29 89.57(12) . 4_655
O4 Cd3 C29 27.11(10) 4_655 4_655
O10 Cd3 C29 89.75(11) 5_766 4_655
N1 C1 N2 112.1(3) . .
N1 C1 H1 123.9 . .
N2 C1 H1 123.9 . .
C3 C2 N1 110.0(3) . .
C3 C2 H2 125.0 . .
N1 C2 H2 125.0 . .
C2 C3 N2 106.6(3) . .
C2 C3 H3 126.7 . .
N2 C3 H3 126.7 . .
N2 C4 C5 117.9(3) . .
N2 C4 H4A 107.8 . .
C5 C4 H4A 107.8 . .
N2 C4 H4B 107.8 . .
C5 C4 H4B 107.8 . .
H4A C4 H4B 107.2 . .
C14 C5 C4 114.6(3) . .
C14 C5 C6 113.5(2) . .
C4 C5 C6 107.8(3) . .
C14 C5 C10 106.1(2) . .
C4 C5 C10 107.8(2) . .
C6 C5 C10 106.6(2) . .
N3 C6 C5 112.4(2) . .
N4 C7 N3 111.6(3) . .
N4 C7 H7 124.2 . .
N3 C7 H7 124.2 . .
C9 C8 N3 106.1(3) . .
C9 C8 H8 126.9 . .
N3 C8 H8 126.9 . .
C8 C9 N4 109.8(3) . .
C8 C9 H9 125.1 . .
N4 C9 H9 125.1 . .
N5 C10 C5 115.4(2) . .
N5 C10 H10A 108.4 . .
C5 C10 H10A 108.4 . .
N5 C10 H10B 108.4 . .
C5 C10 H10B 108.4 . .
H10A C10 H10B 107.5 . .
C12 C11 N5 105.7(3) . .
C12 C11 H11 127.2 . .
N5 C11 H11 127.2 . .
C11 C12 N6 110.3(3) . .
C11 C12 H12 124.9 . .
N6 C12 H12 124.9 . .
N6 C13 N5 111.4(3) . .
N6 C13 H13 124.3 . .
N5 C13 H13 124.3 . .
N7 C14 C5 117.6(3) . .
N7 C14 H14A 107.9 . .
C5 C14 H14A 107.9 . .
N7 C14 H14B 107.9 . .
C5 C14 H14B 107.9 . .
H14A C14 H14B 107.2 . .
C16 C15 N7 106.4(3) . .
C16 C15 H15 126.8 . .
N7 C15 H15 126.8 . .
C15 C16 N8 110.3(3) . .
C15 C16 H16 124.8 . .
N8 C16 H16 124.8 . .
N8 C17 N7 111.8(3) . .
N8 C17 H17 124.1 . .
N7 C17 H17 124.1 . .
O1 C18 O2 121.7(3) . .
O1 C18 C19 119.9(3) . .
O2 C18 C19 118.4(3) . .
C18 C19 C20 115.5(3) . .
C18 C19 H19A 108.4 . .
C20 C19 H19A 108.4 . .
C18 C19 H19B 108.4 . .
C20 C19 H19B 108.4 . .
H19A C19 H19B 107.5 . .
C19 C20 C21 112.1(3) . .
C19 C20 H20A 109.2 . .
C21 C20 H20A 109.2 . .
C19 C20 H20B 109.2 . .
C21 C20 H20B 109.2 . .
H20A C20 H20B 107.9 . .
C22 C21 C20 112.6(3) . .
C22 C21 H21A 109.1 . .
C20 C21 H21A 109.1 . .
C22 C21 H21B 109.1 . .
C20 C21 H21B 109.1 . .
H21A C21 H21B 107.8 . .
C23 C22 C21 112.4(3) . .
C23 C22 H22A 109.1 . .
C21 C22 H22A 109.1 . .
C23 C22 H22B 109.1 . .
C21 C22 H22B 109.1 . .
H22A C22 H22B 107.9 . .
O10 C23 O9 120.2(3) . .
O10 C23 C22 120.6(3) . .
O9 C23 C22 119.2(3) . .
O5 C24 O6 119.3(4) . .
O5 C24 C25 123.4(4) . .
O6 C24 C25 117.3(4) . .
C26 C25 C24 119.2(4) . .
C26 C25 H25A 107.5 . .
C24 C25 H25A 107.5 . .
C26 C25 H25B 107.5 . .
C24 C25 H25B 107.5 . .
H25A C25 H25B 107.0 . .
C27 C26 C25 121.0(5) . .
C27 C26 H26A 107.1 . .
C25 C26 H26A 107.1 . .
C27 C26 H26B 107.1 . .
C25 C26 H26B 107.1 . .
H26A C26 H26B 106.8 . .
C26 C27 C28 117.8(5) . .
C26 C27 H27A 107.8 . .
C28 C27 H27A 107.8 . .
C26 C27 H27B 107.8 . .
C28 C27 H27B 107.8 . .
H27A C27 H27B 107.2 . .
C29 C28 C27 117.1(4) . .
C29 C28 H28A 108.0 . .
C27 C28 H28A 108.0 . .
C29 C28 H28B 108.0 . .
C27 C28 H28B 108.0 . .
H28A C28 H28B 107.3 . .
O4 C29 O3 121.8(3) . .
O4 C29 C28 119.8(4) . .
O3 C29 C28 118.3(4) . .
O4 C29 Cd3 66.8(2) . 4_645
O3 C29 Cd3 55.00(18) . 4_645
C28 C29 Cd3 171.6(3) . 4_645
O7 C30 O8 123.6(3) . .
O7 C30 C31 118.8(4) . .
O8 C30 C31 117.6(4) . .
O7 C30 Cd1 66.9(2) . .
O8 C30 Cd1 56.77(17) . .
C31 C30 Cd1 173.7(3) . .
C32 C31 C30 115.7(4) . .
C32 C31 H31A 108.3 . .
C30 C31 H31A 108.3 . .
C32 C31 H31B 108.3 . .
C30 C31 H31B 108.3 . .
H31A C31 H31B 107.4 . .
C31 C32 C32 112.3(5) . 5_776
C31 C32 H32A 109.1 . .
C32 C32 H32A 109.1 5_776 .
C31 C32 H32B 109.1 . .
C32 C32 H32B 109.1 5_776 .
H32A C32 H32B 107.9 . .
C1 N1 C2 105.1(3) . .
C1 N1 Cd3 124.4(2) . .
C2 N1 Cd3 129.5(2) . .
C1 N2 C3 106.2(3) . .
C1 N2 C4 125.0(3) . .
C3 N2 C4 128.7(3) . .
C7 N3 C8 106.9(3) . .
C7 N3 C6 125.9(3) . .
C8 N3 C6 127.1(3) . .
C7 N4 C9 105.5(3) . .
C7 N4 Cd2 122.1(2) . 6_565
C9 N4 Cd2 131.4(2) . 6_565
C13 N5 C11 107.2(3) . .
C13 N5 C10 123.4(3) . .
C11 N5 C10 129.4(3) . .
C13 N6 C12 105.4(3) . .
C13 N6 Cd2 126.1(2) . 1_565
C12 N6 Cd2 126.8(2) . 1_565
C17 N7 C15 106.4(3) . .
C17 N7 C14 123.2(3) . .
C15 N7 C14 130.4(3) . .
C17 N8 C16 105.1(3) . .
C17 N8 Cd2 126.2(2) . .
C16 N8 Cd2 128.2(2) . .
C18 O1 Cd2 109.6(2) . .
C18 O2 Cd1 125.7(2) . .
C29 O3 Cd3 98.0(2) . 4_645
C29 O4 Cd3 86.1(2) . 4_645
C24 O5 Cd3 90.5(2) . .
C24 O6 Cd3 97.2(2) . .
C30 O7 Cd1 86.1(2) . .
C30 O8 Cd1 94.6(2) . .
C23 O9 Cd3 98.8(2) . 5_766
C23 O9 Cd2 142.3(2) . 5_766
Cd3 O9 Cd2 109.01(9) 5_766 5_766
C23 O10 Cd3 88.6(2) . 5_766
H1C O1W H1D 106(4) . .
H2C O2W H2D 110(5) . .
H3C O3W H3D 97(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.243(2) .
Cd1 O2 2.243(2) 2_755
Cd1 O8 2.255(2) 2_755
Cd1 O8 2.255(2) .
Cd1 O7 2.477(3) 2_755
Cd1 O7 2.477(3) .
Cd1 C30 2.687(4) .
Cd1 C30 2.687(4) 2_755
Cd2 N8 2.255(2) .
Cd2 O1 2.259(2) .
Cd2 N4 2.279(3) 6_566
Cd2 N6 2.323(3) 1_545
Cd2 O9 2.356(2) 5_766
Cd3 O3 2.262(3) 4_655
Cd3 N1 2.272(3) .
Cd3 O6 2.334(3) .
Cd3 O9 2.352(2) 5_766
Cd3 O5 2.481(3) .
Cd3 O4 2.520(3) 4_655
Cd3 O10 2.580(3) 5_766
Cd3 C29 2.734(4) 4_655
C1 N1 1.313(4) .
C1 N2 1.345(4) .
C1 H1 0.9300 .
C2 C3 1.340(5) .
C2 N1 1.380(4) .
C2 H2 0.9300 .
C3 N2 1.381(4) .
C3 H3 0.9300 .
C4 N2 1.462(4) .
C4 C5 1.547(4) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C14 1.545(4) .
C5 C6 1.554(4) .
C5 C10 1.555(4) .
C6 N3 1.475(4) .
C7 N4 1.313(4) .
C7 N3 1.347(4) .
C7 H7 0.9300 .
C8 C9 1.352(5) .
C8 N3 1.375(4) .
C8 H8 0.9300 .
C9 N4 1.378(4) .
C9 H9 0.9300 .
C10 N5 1.470(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.348(5) .
C11 N5 1.365(4) .
C11 H11 0.9300 .
C12 N6 1.365(4) .
C12 H12 0.9300 .
C13 N6 1.308(4) .
C13 N5 1.343(4) .
C13 H13 0.9300 .
C14 N7 1.457(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.334(4) .
C15 N7 1.384(4) .
C15 H15 0.9300 .
C16 N8 1.381(4) .
C16 H16 0.9300 .
C17 N8 1.317(4) .
C17 N7 1.347(4) .
C17 H17 0.9300 .
C18 O1 1.246(4) .
C18 O2 1.263(4) .
C18 C19 1.516(4) .
C19 C20 1.518(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.519(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.516(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.495(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O10 1.249(4) .
C23 O9 1.271(4) .
C24 O5 1.228(5) .
C24 O6 1.242(4) .
C24 C25 1.510(6) .
C25 C26 1.453(7) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.402(7) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.513(7) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.509(6) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 O4 1.249(5) .
C29 O3 1.253(5) .
C29 Cd3 2.734(4) 4_645
C30 O7 1.222(5) .
C30 O8 1.293(5) .
C30 C31 1.528(5) .
C31 C32 1.492(6) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C32 1.551(8) 5_776
C32 H32A 0.9700 .
C32 H32B 0.9700 .
N4 Cd2 2.279(3) 6_565
N6 Cd2 2.323(3) 1_565
O3 Cd3 2.262(3) 4_645
O4 Cd3 2.520(3) 4_645
O9 Cd3 2.352(2) 5_766
O9 Cd2 2.356(2) 5_766
O10 Cd3 2.580(3) 5_766
O1W H1C 0.87(3) .
O1W H1D 0.85(3) .
O2W H2C 0.88(3) .
O2W H2D 0.88(3) .
O3W H3C 0.89(3) .
O3W H3D 0.91(3) .
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 H1C O3W 0.87(3) 1.93(3) 2.785(5) 168(5) 4_655
O1W H1D O10 0.85(3) 2.11(3) 2.953(4) 168(6) 5_766
O2W H2C O4 0.88(3) 2.14(3) 2.998(5) 167(6) 1_565
O2W H2D O3 0.88(3) 1.91(3) 2.755(4) 161(6) 4_655
O3W H3C O5 0.89(3) 1.91(5) 2.689(5) 146(7) .
O3W H3D O2W 0.91(3) 1.96(4) 2.823(6) 156(6) .
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
N1 C2 C3 N2 0.8(4) . .
N2 C4 C5 C14 -61.6(4) . .
N2 C4 C5 C6 65.9(4) . .
N2 C4 C5 C10 -179.4(3) . .
C14 C5 C6 N3 -60.9(3) . .
C4 C5 C6 N3 171.0(2) . .
C10 C5 C6 N3 55.5(3) . .
N3 C8 C9 N4 -0.1(4) . .
C14 C5 C10 N5 -78.4(3) . .
C4 C5 C10 N5 44.8(4) . .
C6 C5 C10 N5 160.3(3) . .
N5 C11 C12 N6 0.2(4) . .
C4 C5 C14 N7 52.8(4) . .
C6 C5 C14 N7 -71.7(3) . .
C10 C5 C14 N7 171.6(2) . .
N7 C15 C16 N8 -0.5(4) . .
O1 C18 C19 C20 -1.6(5) . .
O2 C18 C19 C20 177.9(3) . .
C18 C19 C20 C21 -169.7(3) . .
C19 C20 C21 C22 179.6(3) . .
C20 C21 C22 C23 177.8(3) . .
C21 C22 C23 O10 -116.4(4) . .
C21 C22 C23 O9 64.4(4) . .
O5 C24 C25 C26 -20.1(7) . .
O6 C24 C25 C26 162.2(5) . .
C24 C25 C26 C27 -58.5(9) . .
C25 C26 C27 C28 -176.7(6) . .
C26 C27 C28 C29 -164.3(6) . .
C27 C28 C29 O4 -162.7(5) . .
C27 C28 C29 O3 21.6(7) . .
C27 C28 C29 Cd3 57(2) . 4_645
O2 Cd1 C30 O7 -74.9(2) . .
O2 Cd1 C30 O7 -160.4(2) 2_755 .
O8 Cd1 C30 O7 55.7(2) 2_755 .
O8 Cd1 C30 O7 -177.1(4) . .
O7 Cd1 C30 O7 111.8(2) 2_755 .
C30 Cd1 C30 O7 84.8(2) 2_755 .
O2 Cd1 C30 O8 102.2(2) . .
O2 Cd1 C30 O8 16.7(4) 2_755 .
O8 Cd1 C30 O8 -127.2(2) 2_755 .
O7 Cd1 C30 O8 -71.0(2) 2_755 .
O7 Cd1 C30 O8 177.1(4) . .
C30 Cd1 C30 O8 -98.1(2) 2_755 .
O2 Cd1 C30 C31 131(3) . .
O2 Cd1 C30 C31 45(3) 2_755 .
O8 Cd1 C30 C31 -99(3) 2_755 .
O8 Cd1 C30 C31 28(2) . .
O7 Cd1 C30 C31 -43(3) 2_755 .
O7 Cd1 C30 C31 -154(3) . .
C30 Cd1 C30 C31 -70(2) 2_755 .
O7 C30 C31 C32 166.4(4) . .
O8 C30 C31 C32 -13.9(5) . .
Cd1 C30 C31 C32 -41(3) . .
C30 C31 C32 C32 178.5(4) . 5_776
N2 C1 N1 C2 -0.8(4) . .
N2 C1 N1 Cd3 168.5(2) . .
C3 C2 N1 C1 0.0(4) . .
C3 C2 N1 Cd3 -168.6(2) . .
O3 Cd3 N1 C1 115.8(3) 4_655 .
O6 Cd3 N1 C1 -98.9(3) . .
O9 Cd3 N1 C1 -17.5(3) 5_766 .
O5 Cd3 N1 C1 -151.4(3) . .
O4 Cd3 N1 C1 116.0(3) 4_655 .
O10 Cd3 N1 C1 30.3(3) 5_766 .
C29 Cd3 N1 C1 115.4(3) 4_655 .
O3 Cd3 N1 C2 -77.5(3) 4_655 .
O6 Cd3 N1 C2 67.8(3) . .
O9 Cd3 N1 C2 149.2(3) 5_766 .
O5 Cd3 N1 C2 15.3(3) . .
O4 Cd3 N1 C2 -77.3(4) 4_655 .
O10 Cd3 N1 C2 -163.0(3) 5_766 .
C29 Cd3 N1 C2 -77.9(3) 4_655 .
N1 C1 N2 C3 1.3(4) . .
N1 C1 N2 C4 179.5(3) . .
C2 C3 N2 C1 -1.3(4) . .
C2 C3 N2 C4 -179.3(3) . .
C5 C4 N2 C1 106.3(4) . .
C5 C4 N2 C3 -76.0(4) . .
N4 C7 N3 C8 1.1(4) . .
N4 C7 N3 C6 -177.3(3) . .
C9 C8 N3 C7 -0.6(4) . .
C9 C8 N3 C6 177.8(3) . .
C5 C6 N3 C7 91.3(4) . .
C5 C6 N3 C8 -86.8(4) . .
N3 C7 N4 C9 -1.2(4) . .
N3 C7 N4 Cd2 -171.1(2) . 6_565
C8 C9 N4 C7 0.8(4) . .
C8 C9 N4 Cd2 169.3(2) . 6_565
N6 C13 N5 C11 -0.3(4) . .
N6 C13 N5 C10 -179.8(3) . .
C12 C11 N5 C13 0.0(4) . .
C12 C11 N5 C10 179.5(3) . .
C5 C10 N5 C13 -100.0(4) . .
C5 C10 N5 C11 80.5(4) . .
N5 C13 N6 C12 0.4(4) . .
N5 C13 N6 Cd2 -165.4(2) . 1_565
C11 C12 N6 C13 -0.4(4) . .
C11 C12 N6 Cd2 165.3(2) . 1_565
N8 C17 N7 C15 -0.2(4) . .
N8 C17 N7 C14 -177.9(3) . .
C16 C15 N7 C17 0.5(3) . .
C16 C15 N7 C14 177.9(3) . .
C5 C14 N7 C17 -122.5(3) . .
C5 C14 N7 C15 60.4(4) . .
N7 C17 N8 C16 -0.1(4) . .
N7 C17 N8 Cd2 172.24(19) . .
C15 C16 N8 C17 0.4(4) . .
C15 C16 N8 Cd2 -171.7(2) . .
O1 Cd2 N8 C17 -23.3(3) . .
N4 Cd2 N8 C17 158.2(2) 6_566 .
N6 Cd2 N8 C17 -115.2(3) 1_545 .
O9 Cd2 N8 C17 75.4(3) 5_766 .
O1 Cd2 N8 C16 147.3(2) . .
N4 Cd2 N8 C16 -31.3(3) 6_566 .
N6 Cd2 N8 C16 55.3(3) 1_545 .
O9 Cd2 N8 C16 -114.1(3) 5_766 .
O2 C18 O1 Cd2 -0.6(4) . .
C19 C18 O1 Cd2 178.9(2) . .
N8 Cd2 O1 C18 1.7(3) . .
N4 Cd2 O1 C18 -179.1(2) 6_566 .
N6 Cd2 O1 C18 92.2(2) 1_545 .
O9 Cd2 O1 C18 -91.7(2) 5_766 .
O1 C18 O2 Cd1 -179.8(2) . .
C19 C18 O2 Cd1 0.7(4) . .
O2 Cd1 O2 C18 69.5(2) 2_755 .
O8 Cd1 O2 C18 165.7(2) 2_755 .
O8 Cd1 O2 C18 -59.9(3) . .
O7 Cd1 O2 C18 45.7(7) 2_755 .
O7 Cd1 O2 C18 -114.2(3) . .
C30 Cd1 O2 C18 -88.1(3) . .
C30 Cd1 O2 C18 155.4(3) 2_755 .
O4 C29 O3 Cd3 -1.6(4) . 4_645
C28 C29 O3 Cd3 174.0(4) . 4_645
O3 C29 O4 Cd3 1.4(4) . 4_645
C28 C29 O4 Cd3 -174.1(4) . 4_645
O6 C24 O5 Cd3 -7.3(4) . .
C25 C24 O5 Cd3 175.0(4) . .
O3 Cd3 O5 C24 -150.8(3) 4_655 .
N1 Cd3 O5 C24 107.0(3) . .
O6 Cd3 O5 C24 4.3(2) . .
O9 Cd3 O5 C24 -9.6(3) 5_766 .
O4 Cd3 O5 C24 -96.9(3) 4_655 .
O10 Cd3 O5 C24 167(3) 5_766 .
C29 Cd3 O5 C24 -123.8(3) 4_655 .
O5 C24 O6 Cd3 7.8(4) . .
C25 C24 O6 Cd3 -174.3(3) . .
O3 Cd3 O6 C24 34.4(3) 4_655 .
N1 Cd3 O6 C24 -90.2(2) . .
O9 Cd3 O6 C24 164.8(2) 5_766 .
O5 Cd3 O6 C24 -4.3(2) . .
O4 Cd3 O6 C24 76.3(2) 4_655 .
O10 Cd3 O6 C24 176.5(2) 5_766 .
C29 Cd3 O6 C24 59.8(3) 4_655 .
O8 C30 O7 Cd1 -2.9(4) . .
C31 C30 O7 Cd1 176.9(3) . .
O2 Cd1 O7 C30 103.6(2) . .
O2 Cd1 O7 C30 127.5(5) 2_755 .
O8 Cd1 O7 C30 -126.0(2) 2_755 .
O8 Cd1 O7 C30 1.7(2) . .
O7 Cd1 O7 C30 -73.1(2) 2_755 .
C30 Cd1 O7 C30 -99.0(3) 2_755 .
O7 C30 O8 Cd1 3.2(4) . .
C31 C30 O8 Cd1 -176.6(3) . .
O2 Cd1 O8 C30 -79.4(2) . .
O2 Cd1 O8 C30 -171.81(19) 2_755 .
O8 Cd1 O8 C30 61.9(2) 2_755 .
O7 Cd1 O8 C30 109.6(2) 2_755 .
O7 Cd1 O8 C30 -1.6(2) . .
C30 Cd1 O8 C30 87.6(3) 2_755 .
O10 C23 O9 Cd3 2.1(3) . 5_766
C22 C23 O9 Cd3 -178.7(2) . 5_766
O10 C23 O9 Cd2 -135.7(3) . 5_766
C22 C23 O9 Cd2 43.6(5) . 5_766
O9 C23 O10 Cd3 -1.9(3) . 5_766
C22 C23 O10 Cd3 178.9(3) . 5_766
