#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:27:13 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179750 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/46/7004630.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_7004630
loop_
_publ_author_name
'Lan, Ya-Qian'
'Li, Shun-Li'
'Fu, Yao-Mei'
'Xu, Yan-Hong'
'Li, Lu'
'Su, Zhong-Min'
'Fu, Qiang'
_publ_section_title
;
 d10-Metal coordination polymers based on analogue di(pyridyl)imidazole
 derivatives and 4,4′-oxydibenzoic acid: influence of flexible
 and angular characters of neutral ligands on structural diversity
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              6796
_journal_page_last               6807
_journal_paper_doi               10.1039/b809336a
_journal_year                    2008
_chemical_formula_sum            'C38 H30 Cd N6 O6'
_chemical_formula_weight         779.08
_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                 114.6370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4090(3)
_cell_length_b                   20.5790(4)
_cell_length_c                   14.6440(6)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.98
_cell_volume                     3399.14(18)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            20887
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         8188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0332P)²+1.0535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                6541
_reflns_number_total             8188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809336a.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3399.14(17)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7004630
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.222551(13) 0.524275(7) 0.807168(11) 0.04145(6) Uani 1 1 d . . .
O4 O 0.62178(15) 0.87457(7) 0.30295(13) 0.0563(4) Uani 1 1 d . . .
O5 O 0.79566(15) 0.89301(7) 0.42832(13) 0.0588(4) Uani 1 1 d . . .
N3 N 0.07025(17) 0.48643(9) 0.87909(14) 0.0489(4) Uani 1 1 d . . .
O2 O 0.30221(15) 0.57864(9) 0.70968(12) 0.0627(4) Uani 1 1 d . . .
N1 N 0.30501(16) 0.38816(8) 1.05562(13) 0.0453(4) Uani 1 1 d . . .
O3 O 0.69752(18) 0.60827(8) 0.54240(17) 0.0805(6) Uani 1 1 d . . .
O1 O 0.40642(15) 0.49015(9) 0.77096(13) 0.0630(5) Uani 1 1 d . . .
N2 N 0.29899(15) 0.44688(8) 0.92788(13) 0.0437(4) Uani 1 1 d . . .
C4 C 0.10598(18) 0.43178(10) 0.93340(15) 0.0419(4) Uani 1 1 d . . .
C16 C 0.30633(19) 0.24818(10) 1.07040(15) 0.0450(5) Uani 1 1 d . . .
H16 H 0.3321 0.2687 1.0265 0.054 Uiso 1 1 calc R . .
C38 C 0.7063(2) 0.85756(10) 0.38229(18) 0.0483(5) Uani 1 1 d . . .
C3 C 0.23473(18) 0.42170(9) 0.97176(15) 0.0397(4) Uani 1 1 d . . .
C9 C 0.2739(2) 0.35887(11) 1.13239(17) 0.0512(5) Uani 1 1 d . . .
H9A H 0.1984 0.3765 1.1256 0.061 Uiso 1 1 calc R . .
H9B H 0.3330 0.3714 1.1981 0.061 Uiso 1 1 calc R . .
C26 C 0.46384(19) 0.55792(10) 0.66763(15) 0.0434(5) Uani 1 1 d . . .
C14 C 0.31026(19) 0.18095(10) 1.07679(16) 0.0472(5) Uani 1 1 d . . .
C10 C 0.26509(18) 0.28551(10) 1.12770(16) 0.0445(5) Uani 1 1 d . . .
C37 C 0.7036(2) 0.79165(10) 0.42559(17) 0.0471(5) Uani 1 1 d . . .
C2 C 0.4191(2) 0.39266(11) 1.06266(18) 0.0525(5) Uani 1 1 d . . .
H2 H 0.4867 0.3744 1.1122 0.063 Uiso 1 1 calc R . .
C32 C 0.6969(2) 0.67015(12) 0.5027(2) 0.0613(7) Uani 1 1 d . . .
C28 C 0.5378(2) 0.63950(11) 0.58932(19) 0.0550(6) Uani 1 1 d . . .
H28 H 0.5363 0.6820 0.5670 0.066 Uiso 1 1 calc R . .
C31 C 0.6157(2) 0.59480(11) 0.58111(19) 0.0532(6) Uani 1 1 d . . .
O1W O 0.6109(3) 0.40835(17) 0.8540(2) 0.1117(10) Uani 1 1 d . . .
C5 C 0.0278(2) 0.38980(12) 0.94848(18) 0.0560(6) Uani 1 1 d . . .
H5 H 0.0541 0.3508 0.9826 0.067 Uiso 1 1 calc R . .
C15 C 0.3659(2) 0.14386(11) 1.01875(16) 0.0523(5) Uani 1 1 d . . .
H15A H 0.3041 0.1310 0.9546 0.063 Uiso 1 1 calc R . .
H15B H 0.4196 0.1726 1.0053 0.063 Uiso 1 1 calc R . .
C1 C 0.4137(2) 0.42847(10) 0.98417(18) 0.0501(5) Uani 1 1 d . . .
H1 H 0.4782 0.4391 0.9702 0.060 Uiso 1 1 calc R . .
C8 C -0.0447(2) 0.50133(13) 0.84294(19) 0.0599(6) Uani 1 1 d . . .
H8 H -0.0704 0.5390 0.8048 0.072 Uiso 1 1 calc R . .
C30 C 0.6181(2) 0.53195(11) 0.6143(2) 0.0604(6) Uani 1 1 d . . .
H30 H 0.6699 0.5017 0.6074 0.073 Uiso 1 1 calc R . .
C33 C 0.6000(2) 0.69247(13) 0.4219(2) 0.0692(7) Uani 1 1 d . . .
H33 H 0.5326 0.6667 0.3927 0.083 Uiso 1 1 calc R . .
C29 C 0.5427(2) 0.51416(11) 0.65801(19) 0.0550(6) Uani 1 1 d . . .
H29 H 0.5454 0.4719 0.6813 0.066 Uiso 1 1 calc R . .
C27 C 0.4615(2) 0.62019(11) 0.63134(17) 0.0505(5) Uani 1 1 d . . .
H27 H 0.4072 0.6499 0.6353 0.061 Uiso 1 1 calc R . .
C36 C 0.8017(2) 0.76719(12) 0.50556(19) 0.0587(6) Uani 1 1 d . . .
H36 H 0.8706 0.7919 0.5335 0.070 Uiso 1 1 calc R . .
C35 C 0.7982(3) 0.70595(12) 0.5445(2) 0.0641(7) Uani 1 1 d . . .
H35 H 0.8640 0.6897 0.5984 0.077 Uiso 1 1 calc R . .
C6 C -0.0908(2) 0.40743(15) 0.9114(2) 0.0668(7) Uani 1 1 d . . .
H6 H -0.1452 0.3809 0.9222 0.080 Uiso 1 1 calc R . .
C11 C 0.2238(2) 0.25438(12) 1.19134(18) 0.0553(6) Uani 1 1 d . . .
H11 H 0.1957 0.2787 1.2304 0.066 Uiso 1 1 calc R . .
C12 C 0.2244(2) 0.18762(13) 1.1965(2) 0.0648(7) Uani 1 1 d . . .
H12 H 0.1954 0.1669 1.2381 0.078 Uiso 1 1 calc R . .
C13 C 0.2681(2) 0.15110(12) 1.13984(19) 0.0593(6) Uani 1 1 d . . .
H13 H 0.2690 0.1060 1.1443 0.071 Uiso 1 1 calc R . .
C25 C 0.3855(2) 0.54056(12) 0.71931(16) 0.0493(5) Uani 1 1 d . . .
C34 C 0.6032(2) 0.75367(12) 0.3838(2) 0.0589(6) Uani 1 1 d . . .
H34 H 0.5370 0.7693 0.3296 0.071 Uiso 1 1 calc R . .
C7 C -0.1269(2) 0.46429(14) 0.8588(2) 0.0655(7) Uani 1 1 d . . .
H7 H -0.2056 0.4775 0.8344 0.079 Uiso 1 1 calc R . .
N4 N 0.43157(17) 0.08554(8) 1.07043(13) 0.0490(4) Uani 1 1 d . . .
C18 C 0.54379(19) 0.08211(10) 1.14353(15) 0.0441(5) Uani 1 1 d . . .
C19 C 0.6219(2) 0.13795(10) 1.18993(16) 0.0466(5) Uani 1 1 d . . .
C17 C 0.3886(2) 0.02320(11) 1.05035(18) 0.0547(6) Uani 1 1 d . . .
H17 H 0.3139 0.0105 1.0039 0.066 Uiso 1 1 calc R . .
N6 N 0.5690(2) 0.19379(11) 1.19318(19) 0.0798(7) Uani 1 1 d . . .
N5 N 0.57322(17) 0.02032(8) 1.16939(14) 0.0474(4) Uani 1 1 d . . .
C24 C 0.4759(2) -0.01577(11) 1.11111(18) 0.0544(6) Uani 1 1 d . . .
H24 H 0.4710 -0.0608 1.1133 0.065 Uiso 1 1 calc R . .
C20 C 0.7427(2) 0.13305(12) 1.2283(2) 0.0639(7) Uani 1 1 d . . .
H20 H 0.7785 0.0947 1.2217 0.077 Uiso 1 1 calc R . .
C23 C 0.8109(3) 0.18643(15) 1.2772(2) 0.0777(9) Uani 1 1 d . . .
H23 H 0.8932 0.1837 1.3061 0.093 Uiso 1 1 calc R . .
C22 C 0.7568(3) 0.24239(15) 1.2824(2) 0.0813(9) Uani 1 1 d . . .
H22 H 0.8005 0.2784 1.3161 0.098 Uiso 1 1 calc R . .
C21 C 0.6389(3) 0.24426(15) 1.2380(3) 0.0939(11) Uani 1 1 d . . .
H21 H 0.6024 0.2837 1.2380 0.113 Uiso 1 1 calc R . .
H1A H 0.560(4) 0.433(2) 0.833(3) 0.141 Uiso 1 1 d . . .
H1B H 0.635(4) 0.406(2) 0.912(3) 0.141 Uiso 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
_geom_angle_publ_flag
N2 Cd1 N5 109.09(6) . 4_565 ?
N2 Cd1 O2 131.78(6) . . ?
N5 Cd1 O2 92.68(6) 4_565 . ?
N2 Cd1 O5 90.90(6) . 4_576 ?
N5 Cd1 O5 150.72(6) 4_565 4_576 ?
O2 Cd1 O5 89.19(6) . 4_576 ?
N2 Cd1 O4 131.88(6) . 4_576 ?
N5 Cd1 O4 95.90(6) 4_565 4_576 ?
O2 Cd1 O4 85.30(6) . 4_576 ?
O5 Cd1 O4 55.12(6) 4_576 4_576 ?
N2 Cd1 N3 67.56(6) . . ?
N5 Cd1 N3 77.39(6) 4_565 . ?
O2 Cd1 N3 160.64(6) . . ?
O5 Cd1 N3 91.59(6) 4_576 . ?
O4 Cd1 N3 79.34(6) 4_576 . ?
N2 Cd1 O1 81.64(6) . . ?
N5 Cd1 O1 99.56(6) 4_565 . ?
O2 Cd1 O1 51.93(6) . . ?
O5 Cd1 O1 104.47(6) 4_576 . ?
O4 Cd1 O1 134.80(5) 4_576 . ?
N3 Cd1 O1 145.51(5) . . ?
N2 Cd1 C38 112.99(7) . 4_576 ?
N5 Cd1 C38 123.23(7) 4_565 4_576 ?
O2 Cd1 C38 86.57(7) . 4_576 ?
O5 Cd1 C38 27.72(6) 4_576 4_576 ?
O4 Cd1 C38 27.41(6) 4_576 4_576 ?
N3 Cd1 C38 85.18(6) . 4_576 ?
O1 Cd1 C38 122.41(6) . 4_576 ?
C38 O4 Cd1 89.58(13) . 4_675 ?
C38 O5 Cd1 92.23(14) . 4_675 ?
C8 N3 C4 117.5(2) . . ?
C8 N3 Cd1 126.85(16) . . ?
C4 N3 Cd1 111.70(13) . . ?
C25 O2 Cd1 99.82(14) . . ?
C3 N1 C2 106.56(18) . . ?
C3 N1 C9 128.87(19) . . ?
C2 N1 C9 124.21(19) . . ?
C31 O3 C32 118.41(18) . . ?
C25 O1 Cd1 85.51(15) . . ?
C3 N2 C1 106.62(18) . . ?
C3 N2 Cd1 120.84(14) . . ?
C1 N2 Cd1 130.91(14) . . ?
N3 C4 C5 122.5(2) . . ?
N3 C4 C3 112.49(18) . . ?
C5 C4 C3 125.0(2) . . ?
C10 C16 C14 121.7(2) . . ?
C10 C16 H16 119.2 . . ?
C14 C16 H16 119.2 . . ?
O4 C38 O5 123.1(2) . . ?
O4 C38 C37 119.2(2) . . ?
O5 C38 C37 117.7(2) . . ?
O4 C38 Cd1 63.02(11) . 4_675 ?
O5 C38 Cd1 60.05(11) . 4_675 ?
C37 C38 Cd1 177.25(16) . 4_675 ?
N2 C3 N1 110.38(18) . . ?
N2 C3 C4 122.61(18) . . ?
N1 C3 C4 126.98(19) . . ?
N1 C9 C10 114.43(18) . . ?
N1 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C29 C26 C27 117.9(2) . . ?
C29 C26 C25 122.1(2) . . ?
C27 C26 C25 120.0(2) . . ?
C13 C14 C16 118.5(2) . . ?
C13 C14 C15 122.8(2) . . ?
C16 C14 C15 118.6(2) . . ?
C16 C10 C11 118.9(2) . . ?
C16 C10 C9 122.93(19) . . ?
C11 C10 C9 117.9(2) . . ?
C34 C37 C36 118.8(2) . . ?
C34 C37 C38 119.9(2) . . ?
C36 C37 C38 121.2(2) . . ?
C1 C2 N1 106.9(2) . . ?
C1 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C35 C32 C33 121.4(2) . . ?
C35 C32 O3 117.5(2) . . ?
C33 C32 O3 121.1(3) . . ?
C31 C28 C27 118.8(2) . . ?
C31 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C31 C30 120.6(2) . . ?
C28 C31 O3 124.42(19) . . ?
C30 C31 O3 115.0(2) . . ?
H1A O1W H1B 111(5) . . ?
C4 C5 C6 118.3(2) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
N4 C15 C14 114.14(18) . . ?
N4 C15 H15A 108.7 . . ?
C14 C15 H15A 108.7 . . ?
N4 C15 H15B 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C2 C1 N2 109.6(2) . . ?
C2 C1 H1 125.2 . . ?
N2 C1 H1 125.2 . . ?
N3 C8 C7 123.6(2) . . ?
N3 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C31 C30 C29 119.5(2) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C33 C34 119.5(2) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C26 C29 C30 121.3(2) . . ?
C26 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C26 C27 C28 121.9(2) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C37 C36 C35 120.6(2) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C32 C35 C36 119.1(2) . . ?
C32 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C7 C6 C5 119.2(2) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
O1 C25 O2 122.7(2) . . ?
O1 C25 C26 119.3(2) . . ?
O2 C25 C26 118.0(2) . . ?
C37 C34 C33 120.6(2) . . ?
C37 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C8 C7 C6 118.7(2) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C18 N4 C17 107.41(18) . . ?
C18 N4 C15 127.85(18) . . ?
C17 N4 C15 124.7(2) . . ?
N5 C18 N4 110.03(19) . . ?
N5 C18 C19 124.3(2) . . ?
N4 C18 C19 125.69(18) . . ?
N6 C19 C20 121.3(2) . . ?
N6 C19 C18 116.7(2) . . ?
C20 C19 C18 121.9(2) . . ?
C24 C17 N4 106.4(2) . . ?
C24 C17 H17 126.8 . . ?
N4 C17 H17 126.8 . . ?
C19 N6 C21 117.3(3) . . ?
C18 N5 C24 105.90(19) . . ?
C18 N5 Cd1 131.18(15) . 4_666 ?
C24 N5 Cd1 120.76(14) . 4_666 ?
C17 C24 N5 110.3(2) . . ?
C17 C24 H24 124.9 . . ?
N5 C24 H24 124.9 . . ?
C19 C20 C23 118.7(3) . . ?
C19 C20 H20 120.6 . . ?
C23 C20 H20 120.6 . . ?
C22 C23 C20 119.5(3) . . ?
C22 C23 H23 120.2 . . ?
C20 C23 H23 120.2 . . ?
C21 C22 C23 117.9(3) . . ?
C21 C22 H22 121.1 . . ?
C23 C22 H22 121.1 . . ?
C22 C21 N6 125.0(3) . . ?
C22 C21 H21 117.5 . . ?
N6 C21 H21 117.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N2 2.2723(17) . ?
Cd1 N5 2.2869(18) 4_565 ?
Cd1 O2 2.3332(16) . ?
Cd1 O5 2.3507(16) 4_576 ?
Cd1 O4 2.4158(15) 4_576 ?
Cd1 N3 2.6357(19) . ?
Cd1 O1 2.6436(18) . ?
Cd1 C38 2.711(2) 4_576 ?
O4 C38 1.248(3) . ?
O4 Cd1 2.4158(15) 4_675 ?
O5 C38 1.262(3) . ?
O5 Cd1 2.3507(16) 4_675 ?
N3 C8 1.334(3) . ?
N3 C4 1.342(3) . ?
O2 C25 1.257(3) . ?
N1 C3 1.361(3) . ?
N1 C2 1.379(3) . ?
N1 C9 1.462(3) . ?
O3 C31 1.382(3) . ?
O3 C32 1.399(3) . ?
O1 C25 1.246(3) . ?
N2 C3 1.321(3) . ?
N2 C1 1.368(3) . ?
C4 C5 1.383(3) . ?
C4 C3 1.471(3) . ?
C16 C10 1.384(3) . ?
C16 C14 1.386(3) . ?
C16 H16 0.9300 . ?
C38 C37 1.504(3) . ?
C38 Cd1 2.711(2) 4_675 ?
C9 C10 1.513(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C26 C29 1.380(3) . ?
C26 C27 1.383(3) . ?
C26 C25 1.503(3) . ?
C14 C13 1.381(3) . ?
C14 C15 1.507(3) . ?
C10 C11 1.393(3) . ?
C37 C34 1.380(3) . ?
C37 C36 1.385(3) . ?
C2 C1 1.343(3) . ?
C2 H2 0.9300 . ?
C32 C35 1.362(4) . ?
C32 C33 1.368(4) . ?
C28 C31 1.376(3) . ?
C28 C27 1.385(3) . ?
C28 H28 0.9300 . ?
C31 C30 1.378(3) . ?
O1W H1A 0.77(4) . ?
O1W H1B 0.77(4) . ?
C5 C6 1.389(3) . ?
C5 H5 0.9300 . ?
C15 N4 1.471(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C1 H1 0.9300 . ?
C8 C7 1.369(4) . ?
C8 H8 0.9300 . ?
C30 C29 1.384(3) . ?
C30 H30 0.9300 . ?
C33 C34 1.384(3) . ?
C33 H33 0.9300 . ?
C29 H29 0.9300 . ?
C27 H27 0.9300 . ?
C36 C35 1.392(3) . ?
C36 H36 0.9300 . ?
C35 H35 0.9300 . ?
C6 C7 1.369(4) . ?
C6 H6 0.9300 . ?
C11 C12 1.376(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C34 H34 0.9300 . ?
C7 H7 0.9300 . ?
N4 C18 1.359(3) . ?
N4 C17 1.373(3) . ?
C18 N5 1.334(3) . ?
C18 C19 1.474(3) . ?
C19 N6 1.334(3) . ?
C19 C20 1.368(3) . ?
C17 C24 1.343(3) . ?
C17 H17 0.9300 . ?
N6 C21 1.337(4) . ?
N5 C24 1.371(3) . ?
N5 Cd1 2.2869(18) 4_666 ?
C24 H24 0.9300 . ?
C20 C23 1.390(4) . ?
C20 H20 0.9300 . ?
C23 C22 1.351(4) . ?
C23 H23 0.9300 . ?
C22 C21 1.330(4) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
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 H1A O1 0.77(4) 2.09(4) 2.859(3) 173(5) .
O1W H1B O5 0.77(4) 2.15(4) 2.920(3) 176(5) 2_646
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cd1 N3 C8 -170.4(2) . . . . ?
N5 Cd1 N3 C8 -53.3(2) 4_565 . . . ?
O2 Cd1 N3 C8 7.2(3) . . . . ?
O5 Cd1 N3 C8 99.3(2) 4_576 . . . ?
O4 Cd1 N3 C8 45.2(2) 4_576 . . . ?
O1 Cd1 N3 C8 -141.91(18) . . . . ?
C38 Cd1 N3 C8 72.3(2) 4_576 . . . ?
N2 Cd1 N3 C4 -13.46(14) . . . . ?
N5 Cd1 N3 C4 103.60(15) 4_565 . . . ?
O2 Cd1 N3 C4 164.13(17) . . . . ?
O5 Cd1 N3 C4 -103.78(14) 4_576 . . . ?
O4 Cd1 N3 C4 -157.81(15) 4_576 . . . ?
O1 Cd1 N3 C4 15.0(2) . . . . ?
C38 Cd1 N3 C4 -130.77(15) 4_576 . . . ?
N2 Cd1 O2 C25 18.99(18) . . . . ?
N5 Cd1 O2 C25 -99.75(15) 4_565 . . . ?
O5 Cd1 O2 C25 109.48(14) 4_576 . . . ?
O4 Cd1 O2 C25 164.55(15) 4_576 . . . ?
N3 Cd1 O2 C25 -158.01(17) . . . . ?
O1 Cd1 O2 C25 0.30(13) . . . . ?
C38 Cd1 O2 C25 137.10(15) 4_576 . . . ?
N2 Cd1 O1 C25 -166.33(14) . . . . ?
N5 Cd1 O1 C25 85.59(14) 4_565 . . . ?
O2 Cd1 O1 C25 -0.30(13) . . . . ?
O5 Cd1 O1 C25 -77.56(14) 4_576 . . . ?
O4 Cd1 O1 C25 -22.72(17) 4_576 . . . ?
N3 Cd1 O1 C25 167.21(12) . . . . ?
C38 Cd1 O1 C25 -54.35(15) 4_576 . . . ?
N5 Cd1 N2 C3 -66.21(16) 4_565 . . . ?
O2 Cd1 N2 C3 -178.27(14) . . . . ?
O5 Cd1 N2 C3 92.01(16) 4_576 . . . ?
O4 Cd1 N2 C3 50.94(18) 4_576 . . . ?
N3 Cd1 N2 C3 0.66(14) . . . . ?
O1 Cd1 N2 C3 -163.50(16) . . . . ?
C38 Cd1 N2 C3 74.76(16) 4_576 . . . ?
N5 Cd1 N2 C1 130.45(19) 4_565 . . . ?
O2 Cd1 N2 C1 18.4(2) . . . . ?
O5 Cd1 N2 C1 -71.34(19) 4_576 . . . ?
O4 Cd1 N2 C1 -112.40(18) 4_576 . . . ?
N3 Cd1 N2 C1 -162.7(2) . . . . ?
O1 Cd1 N2 C1 33.16(19) . . . . ?
C38 Cd1 N2 C1 -88.58(19) 4_576 . . . ?
C8 N3 C4 C5 3.1(3) . . . . ?
Cd1 N3 C4 C5 -156.16(17) . . . . ?
C8 N3 C4 C3 -178.15(19) . . . . ?
Cd1 N3 C4 C3 22.5(2) . . . . ?
Cd1 O4 C38 O5 1.2(2) 4_675 . . . ?
Cd1 O4 C38 C37 -178.17(17) 4_675 . . . ?
Cd1 O5 C38 O4 -1.3(2) 4_675 . . . ?
Cd1 O5 C38 C37 178.14(16) 4_675 . . . ?
C1 N2 C3 N1 0.7(2) . . . . ?
Cd1 N2 C3 N1 -166.19(13) . . . . ?
C1 N2 C3 C4 179.15(18) . . . . ?
Cd1 N2 C3 C4 12.2(3) . . . . ?
C2 N1 C3 N2 -0.6(2) . . . . ?
C9 N1 C3 N2 172.56(19) . . . . ?
C2 N1 C3 C4 -178.94(19) . . . . ?
C9 N1 C3 C4 -5.8(3) . . . . ?
N3 C4 C3 N2 -24.9(3) . . . . ?
C5 C4 C3 N2 153.8(2) . . . . ?
N3 C4 C3 N1 153.2(2) . . . . ?
C5 C4 C3 N1 -28.1(3) . . . . ?
C3 N1 C9 C10 106.3(2) . . . . ?
C2 N1 C9 C10 -81.6(3) . . . . ?
C10 C16 C14 C13 2.1(3) . . . . ?
C10 C16 C14 C15 -174.8(2) . . . . ?
C14 C16 C10 C11 -1.7(3) . . . . ?
C14 C16 C10 C9 172.1(2) . . . . ?
N1 C9 C10 C16 12.8(3) . . . . ?
N1 C9 C10 C11 -173.39(19) . . . . ?
O4 C38 C37 C34 -6.9(3) . . . . ?
O5 C38 C37 C34 173.7(2) . . . . ?
O4 C38 C37 C36 171.3(2) . . . . ?
O5 C38 C37 C36 -8.1(3) . . . . ?
C3 N1 C2 C1 0.2(2) . . . . ?
C9 N1 C2 C1 -173.34(19) . . . . ?
C31 O3 C32 C35 121.0(3) . . . . ?
C31 O3 C32 C33 -61.9(4) . . . . ?
C27 C28 C31 C30 -0.1(4) . . . . ?
C27 C28 C31 O3 -178.8(2) . . . . ?
C32 O3 C31 C28 -4.3(4) . . . . ?
C32 O3 C31 C30 177.0(3) . . . . ?
N3 C4 C5 C6 -4.4(3) . . . . ?
C3 C4 C5 C6 177.1(2) . . . . ?
C13 C14 C15 N4 -32.6(3) . . . . ?
C16 C14 C15 N4 144.2(2) . . . . ?
N1 C2 C1 N2 0.2(3) . . . . ?
C3 N2 C1 C2 -0.6(2) . . . . ?
Cd1 N2 C1 C2 164.54(15) . . . . ?
C4 N3 C8 C7 0.4(4) . . . . ?
Cd1 N3 C8 C7 156.2(2) . . . . ?
C28 C31 C30 C29 -1.2(4) . . . . ?
O3 C31 C30 C29 177.5(2) . . . . ?
C35 C32 C33 C34 -2.3(4) . . . . ?
O3 C32 C33 C34 -179.2(2) . . . . ?
C27 C26 C29 C30 0.6(4) . . . . ?
C25 C26 C29 C30 -177.0(2) . . . . ?
C31 C30 C29 C26 1.0(4) . . . . ?
C29 C26 C27 C28 -2.0(4) . . . . ?
C25 C26 C27 C28 175.6(2) . . . . ?
C31 C28 C27 C26 1.8(4) . . . . ?
C34 C37 C36 C35 -1.4(4) . . . . ?
C38 C37 C36 C35 -179.7(2) . . . . ?
C33 C32 C35 C36 1.6(4) . . . . ?
O3 C32 C35 C36 178.6(2) . . . . ?
C37 C36 C35 C32 0.3(4) . . . . ?
C4 C5 C6 C7 2.1(4) . . . . ?
C16 C10 C11 C12 0.0(3) . . . . ?
C9 C10 C11 C12 -174.1(2) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C16 C14 C13 C12 -0.9(4) . . . . ?
C15 C14 C13 C12 175.9(2) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
Cd1 O1 C25 O2 0.5(2) . . . . ?
Cd1 O1 C25 C26 179.22(18) . . . . ?
Cd1 O2 C25 O1 -0.6(3) . . . . ?
Cd1 O2 C25 C26 -179.32(16) . . . . ?
C29 C26 C25 O1 13.5(3) . . . . ?
C27 C26 C25 O1 -164.0(2) . . . . ?
C29 C26 C25 O2 -167.7(2) . . . . ?
C27 C26 C25 O2 14.8(3) . . . . ?
C36 C37 C34 C33 0.7(4) . . . . ?
C38 C37 C34 C33 179.0(2) . . . . ?
C32 C33 C34 C37 1.1(4) . . . . ?
N3 C8 C7 C6 -2.6(4) . . . . ?
C5 C6 C7 C8 1.2(4) . . . . ?
C14 C15 N4 C18 -81.3(3) . . . . ?
C14 C15 N4 C17 100.2(3) . . . . ?
C17 N4 C18 N5 0.5(2) . . . . ?
C15 N4 C18 N5 -178.2(2) . . . . ?
C17 N4 C18 C19 -178.2(2) . . . . ?
C15 N4 C18 C19 3.1(3) . . . . ?
N5 C18 C19 N6 -149.9(2) . . . . ?
N4 C18 C19 N6 28.6(3) . . . . ?
N5 C18 C19 C20 29.9(3) . . . . ?
N4 C18 C19 C20 -151.6(2) . . . . ?
C18 N4 C17 C24 -0.4(3) . . . . ?
C15 N4 C17 C24 178.4(2) . . . . ?
C20 C19 N6 C21 -1.9(4) . . . . ?
C18 C19 N6 C21 177.9(3) . . . . ?
N4 C18 N5 C24 -0.5(2) . . . . ?
C19 C18 N5 C24 178.2(2) . . . . ?
N4 C18 N5 Cd1 -163.38(15) . . . 4_666 ?
C19 C18 N5 Cd1 15.4(3) . . . 4_666 ?
N4 C17 C24 N5 0.1(3) . . . . ?
C18 N5 C24 C17 0.3(3) . . . . ?
Cd1 N5 C24 C17 165.32(16) 4_666 . . . ?
N6 C19 C20 C23 4.2(4) . . . . ?
C18 C19 C20 C23 -175.5(2) . . . . ?
C19 C20 C23 C22 -2.5(4) . . . . ?
C20 C23 C22 C21 -1.5(5) . . . . ?
C23 C22 C21 N6 4.1(6) . . . . ?
C19 N6 C21 C22 -2.5(5) . . . . ?
