#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:23:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179375 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/72/4327230.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_4327230
loop_
_publ_author_name
'Miao Du'
'Xiu-Juan Jiang'
'Xiao-Jun Zhao'
_publ_contact_author
;
  Miao Du
  College of Chemistry and Life Science, Tianjin Normal University, 
  Tianjin 300074, P. R. China
;
_publ_contact_author_email       dumiao@public.tpt.tj.cn
_publ_section_title
;
 Molecular Tectonics of Mixed-Ligand Metal-Organic Frameworks: Positional
 Isomeric Effect, Metal-Directed Assembly, and Structural Diversification
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3984
_journal_page_last               3995
_journal_paper_doi               10.1021/ic062098+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C28 H38 Cd2 N6 O18'
_chemical_formula_weight         971.44
_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                 93.3580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.7640(9)
_cell_length_b                   12.8408(7)
_cell_length_c                   37.833(2)
_cell_measurement_reflns_used    8148
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.28
_cell_volume                     7645.1(7)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            20317
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.884706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         6718
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0393
_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)+(0.0609P)²+33.2390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                5726
_reflns_number_total             6718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0620982B2B-file002_6.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4327230
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.82974(2) 0.38368(3) 0.677330(8) 0.03008(11) Uani 1 1 d . . .
Cd2 Cd 0.68854(2) 0.43219(3) 1.063980(9) 0.03632(12) Uani 1 1 d . . .
O1 O 0.4165(2) -0.0692(3) 0.63345(10) 0.0472(9) Uani 1 1 d . . .
O2 O 0.4606(2) 0.0034(3) 0.68383(9) 0.0461(9) Uani 1 1 d . . .
O3 O 0.7020(2) 0.2652(3) 0.68130(9) 0.0425(8) Uani 1 1 d . . .
O4 O 0.7566(2) 0.2993(3) 0.63072(9) 0.0418(8) Uani 1 1 d . . .
O5 O 0.6132(2) 0.4896(3) 1.11110(11) 0.0588(11) Uani 1 1 d . . .
O6 O 0.5802(3) 0.5720(4) 1.06133(11) 0.0674(13) Uani 1 1 d . . .
O7 O 0.3507(3) 0.8471(4) 1.05905(11) 0.0667(12) Uani 1 1 d . . .
O8 O 0.2674(2) 0.8388(3) 1.10349(12) 0.0586(11) Uani 1 1 d . . .
O9 O 0.5898(3) 0.2940(4) 1.05826(11) 0.0639(11) Uani 1 1 d . . .
O10 O 0.7856(3) 0.5750(3) 1.07489(10) 0.0496(9) Uani 1 1 d . . .
O11 O 0.9069(2) 0.2346(3) 0.69338(10) 0.0483(9) Uani 1 1 d . . .
O12 O 0.7425(3) 0.5256(3) 0.66296(10) 0.0587(11) Uani 1 1 d . . .
N1 N 0.8048(3) 0.4229(3) 0.73461(10) 0.0400(10) Uani 1 1 d . . .
N2 N 0.6677(3) 0.5615(3) 0.84224(9) 0.0330(9) Uani 1 1 d . . .
N3 N 0.6518(2) 0.5620(3) 0.87767(9) 0.0316(9) Uani 1 1 d . . .
N4 N 0.7470(2) 0.4427(3) 0.86852(9) 0.0292(8) Uani 1 1 d . . .
N5 N 0.8058(3) 0.3604(3) 0.87256(11) 0.0430(10) Uani 1 1 d . . .
H5A H 0.7817 0.2992 0.8775 0.064 Uiso 1 1 d R . .
H5B H 0.8510 0.3539 0.8593 0.064 Uiso 1 1 d R . .
N6 N 0.6912(3) 0.4410(3) 1.00424(10) 0.0375(9) Uani 1 1 d . . .
C1 C 0.5316(3) 0.0484(3) 0.63193(12) 0.0281(9) Uani 1 1 d . . .
C2 C 0.5857(3) 0.1212(3) 0.64904(12) 0.0277(9) Uani 1 1 d . . .
H2 H 0.5819 0.1336 0.6731 0.033 Uiso 1 1 calc R . .
C3 C 0.6447(3) 0.1751(3) 0.63044(12) 0.0277(9) Uani 1 1 d . . .
C4 C 0.6499(3) 0.1567(4) 0.59454(12) 0.0323(10) Uani 1 1 d . . .
H4 H 0.6895 0.1929 0.5820 0.039 Uiso 1 1 calc R . .
C5 C 0.5968(3) 0.0850(4) 0.57709(13) 0.0375(11) Uani 1 1 d . . .
H5 H 0.6006 0.0732 0.5530 0.045 Uiso 1 1 calc R . .
C6 C 0.5381(3) 0.0309(4) 0.59585(12) 0.0335(10) Uani 1 1 d . . .
H6 H 0.5026 -0.0175 0.5842 0.040 Uiso 1 1 calc R . .
C7 C 0.4661(3) -0.0079(4) 0.65138(13) 0.0338(11) Uani 1 1 d . . .
C8 C 0.7036(3) 0.2519(3) 0.64883(12) 0.0297(10) Uani 1 1 d . . .
C9 C 0.8325(6) 0.4428(7) 0.7949(2) 0.033(2) Uani 0.50 1 d P A 1
H9A H 0.8750 0.4416 0.8130 0.040 Uiso 0.50 1 calc PR A 1
C10 C 0.8538(6) 0.4211(8) 0.7602(2) 0.033(2) Uani 0.50 1 d P A 1
H10A H 0.9100 0.4041 0.7567 0.040 Uiso 0.50 1 calc PR A 1
C11 C 0.7173(6) 0.4490(8) 0.7392(2) 0.036(2) Uani 0.50 1 d P A 1
H11A H 0.6785 0.4514 0.7197 0.043 Uiso 0.50 1 calc PR A 1
C12 C 0.6912(6) 0.4705(7) 0.7726(2) 0.032(2) Uani 0.50 1 d P A 1
H12A H 0.6352 0.4882 0.7762 0.038 Uiso 0.50 1 calc PR A 1
C9' C 0.7887(8) 0.3646(9) 0.7948(3) 0.049(3) Uani 0.50 1 d P A 2
H9'A H 0.7935 0.3127 0.8119 0.059 Uiso 0.50 1 calc PR A 2
C10' C 0.8139(7) 0.3478(9) 0.7606(2) 0.043(3) Uani 0.50 1 d P A 2
H10B H 0.8376 0.2839 0.7551 0.051 Uiso 0.50 1 calc PR A 2
C11' C 0.7890(8) 0.5159(8) 0.7459(2) 0.048(3) Uani 0.50 1 d P A 2
H11B H 0.7958 0.5711 0.7304 0.058 Uiso 0.50 1 calc PR A 2
C12' C 0.7628(8) 0.5392(8) 0.7790(2) 0.043(3) Uani 0.50 1 d P A 2
H12B H 0.7503 0.6077 0.7848 0.051 Uiso 0.50 1 calc PR A 2
C13 C 0.7556(3) 0.4644(4) 0.80244(12) 0.0333(11) Uani 1 1 d . . .
C14 C 0.7245(3) 0.4896(3) 0.83729(11) 0.0302(10) Uani 1 1 d . A .
C15 C 0.6999(3) 0.4895(3) 0.89333(11) 0.0288(10) Uani 1 1 d . . .
C16 C 0.6992(3) 0.4686(4) 0.93139(11) 0.0302(10) Uani 1 1 d . . .
C17 C 0.6371(4) 0.5152(5) 0.95010(13) 0.0491(14) Uani 1 1 d . . .
H17 H 0.5966 0.5577 0.9385 0.059 Uiso 1 1 calc R . .
C18 C 0.6351(4) 0.4990(5) 0.98584(14) 0.0562(16) Uani 1 1 d . . .
H18 H 0.5920 0.5304 0.9978 0.067 Uiso 1 1 calc R . .
C19 C 0.7500(4) 0.3939(4) 0.98599(13) 0.0424(12) Uani 1 1 d . . .
H19 H 0.7893 0.3510 0.9982 0.051 Uiso 1 1 calc R . .
C20 C 0.7557(4) 0.4057(4) 0.95011(13) 0.0419(12) Uani 1 1 d . . .
H20 H 0.7978 0.3710 0.9386 0.050 Uiso 1 1 calc R . .
C21 C 0.5106(3) 0.6251(4) 1.11272(12) 0.0320(10) Uani 1 1 d . . .
C22 C 0.4583(3) 0.6938(4) 1.09368(12) 0.0320(10) Uani 1 1 d . . .
H22 H 0.4634 0.7016 1.0695 0.038 Uiso 1 1 calc R . .
C23 C 0.3980(3) 0.7514(3) 1.11070(12) 0.0298(10) Uani 1 1 d . . .
C24 C 0.3936(3) 0.7424(4) 1.14698(12) 0.0333(10) Uani 1 1 d . . .
H24 H 0.3542 0.7817 1.1586 0.040 Uiso 1 1 calc R . .
C25 C 0.4474(3) 0.6757(4) 1.16613(12) 0.0379(11) Uani 1 1 d . . .
H25 H 0.4448 0.6709 1.1906 0.045 Uiso 1 1 calc R . .
C26 C 0.5050(3) 0.6159(4) 1.14887(13) 0.0369(11) Uani 1 1 d . . .
H26 H 0.5401 0.5693 1.1616 0.044 Uiso 1 1 calc R . .
C27 C 0.5718(3) 0.5590(4) 1.09357(16) 0.0479(14) Uani 1 1 d . . .
C28 C 0.3357(3) 0.8176(4) 1.08908(14) 0.0398(12) Uani 1 1 d . . .
O13 O 0.5000 0.8859(5) 0.2500 0.0587(15) Uani 1 2 d S . .
O14 O 0.4788(11) 0.2737(16) 0.1113(4) 0.073(6) Uani 0.50 1 d PU B 1
O14' O 0.459(3) 0.273(3) 0.1010(11) 0.034(8) Uani 0.25 1 d PU C 2
O14" O 0.440(2) 0.254(3) 0.0957(11) 0.056(10) Uani 0.25 1 d P D 3
O15 O 0.3210(12) 0.1967(14) 0.0130(4) 0.171(8) Uani 0.50 1 d P . .
O16 O 0.0736(8) 0.1591(13) 0.6786(4) 0.130(5) Uani 0.50 1 d P . .
O17 O 0.0509(6) 0.1788(9) 0.7319(3) 0.101(3) Uani 0.60 1 d P E 1
O17' O 0.0333(10) 0.0090(11) 0.7362(4) 0.098(4) Uani 0.40 1 d P . 2
O18 O 0.4731(9) 0.2724(9) 0.9971(2) 0.093(4) Uani 0.50 1 d P F 1
O18' O 0.5375(9) 0.169(2) 0.9999(3) 0.098(8) Uani 0.30 1 d P G 2
O18" O 0.5432(10) 0.0705(18) 0.9923(4) 0.043(5) Uani 0.20 1 d P H 3
O19 O 0.7908(7) 0.1936(7) 0.8000(3) 0.076(3) Uani 0.50 1 d P . .
O20 O 0.6663(7) 0.7977(9) 0.2485(3) 0.086(3) Uani 0.50 1 d P I 1
O20' O 0.5997(6) 0.6985(8) 0.2409(2) 0.070(3) Uani 0.50 1 d P J 2
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
N1 Cd1 O1 140.60(14) . 3
N1 Cd1 O4 136.07(14) . .
O1 Cd1 O4 82.17(12) 3 .
N1 Cd1 O12 85.24(15) . .
O1 Cd1 O12 89.61(15) 3 .
O4 Cd1 O12 85.86(14) . .
N1 Cd1 O11 92.86(15) . .
O1 Cd1 O11 94.68(14) 3 .
O4 Cd1 O11 92.45(13) . .
O12 Cd1 O11 175.13(15) . .
N1 Cd1 O3 83.96(13) . .
O1 Cd1 O3 135.28(12) 3 .
O4 Cd1 O3 53.36(11) . .
O12 Cd1 O3 91.34(14) . .
O11 Cd1 O3 84.00(13) . .
N1 Cd1 O2 87.65(14) . 3
O1 Cd1 O2 53.33(12) 3 3
O4 Cd1 O2 135.41(11) . 3
O12 Cd1 O2 90.80(15) . 3
O11 Cd1 O2 93.60(13) . 3
O3 Cd1 O2 171.14(11) . 3
O8 Cd2 N6 130.66(15) 3_545 .
O8 Cd2 O5 86.91(15) 3_545 .
N6 Cd2 O5 142.29(15) . .
O8 Cd2 O9 89.76(16) 3_545 .
N6 Cd2 O9 89.79(15) . .
O5 Cd2 O9 86.84(15) . .
O8 Cd2 O10 88.34(15) 3_545 .
N6 Cd2 O10 94.85(14) . .
O5 Cd2 O10 88.58(14) . .
O9 Cd2 O10 175.13(13) . .
O8 Cd2 O6 140.45(15) 3_545 .
N6 Cd2 O6 88.65(14) . .
O5 Cd2 O6 54.39(14) . .
O9 Cd2 O6 95.27(16) . .
O10 Cd2 O6 83.38(15) . .
O8 Cd2 C27 113.91(18) 3_545 .
N6 Cd2 C27 115.42(17) . .
O5 Cd2 C27 27.41(17) . .
O9 Cd2 C27 91.65(16) . .
O10 Cd2 C27 85.02(15) . .
O6 Cd2 C27 26.99(16) . .
C7 O1 Cd1 98.7(3) . 3_445
C7 O2 Cd1 86.4(3) . 3_445
C8 O3 Cd1 87.8(3) . .
C8 O4 Cd1 97.3(3) . .
C27 O5 Cd2 95.3(4) . .
C27 O6 Cd2 88.6(4) . .
C28 O8 Cd2 106.3(3) . 3_455
C10 N1 C11' 83.0(7) . .
C10 N1 C10' 51.5(7) . .
C11' N1 C10' 115.0(7) . .
C10 N1 C11 118.8(7) . .
C11' N1 C11 62.7(7) . .
C10' N1 C11 97.9(7) . .
C10 N1 Cd1 128.5(5) . .
C11' N1 Cd1 124.3(5) . .
C10' N1 Cd1 120.4(5) . .
C11 N1 Cd1 112.6(5) . .
C14 N2 N3 107.9(4) . .
C15 N3 N2 107.5(4) . .
C14 N4 C15 106.1(4) . .
C14 N4 N5 124.4(4) . .
C15 N4 N5 129.4(4) . .
N4 N5 H5A 113.3 . .
N4 N5 H5B 123.2 . .
H5A N5 H5B 113.2 . .
C18 N6 C19 116.5(4) . .
C18 N6 Cd2 120.1(3) . .
C19 N6 Cd2 123.2(3) . .
C6 C1 C2 118.9(4) . .
C6 C1 C7 119.9(4) . .
C2 C1 C7 121.1(4) . .
C3 C2 C1 120.6(4) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C4 119.5(4) . .
C2 C3 C8 120.7(4) . .
C4 C3 C8 119.8(4) . .
C3 C4 C5 120.8(4) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C6 C5 C4 119.5(4) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C5 C6 C1 120.7(4) . .
C5 C6 H6 119.6 . .
C1 C6 H6 119.6 . .
O2 C7 O1 121.3(4) . .
O2 C7 C1 121.4(4) . .
O1 C7 C1 117.3(4) . .
O3 C8 O4 121.4(4) . .
O3 C8 C3 120.2(4) . .
O4 C8 C3 118.4(4) . .
C13 C9 C10 122.0(9) . .
C13 C9 H9A 119.0 . .
C10 C9 H9A 119.0 . .
N1 C10 C9 124.9(9) . .
N1 C10 H10A 117.5 . .
C9 C10 H10A 117.5 . .
C12 C11 N1 119.6(8) . .
C12 C11 H11A 120.2 . .
N1 C11 H11A 120.2 . .
C11 C12 C13 117.5(8) . .
C11 C12 H12A 121.2 . .
C13 C12 H12A 121.2 . .
C10' C9' C13 117.2(9) . .
C10' C9' H9'A 121.4 . .
C13 C9' H9'A 121.4 . .
N1 C10' C9' 122.1(9) . .
N1 C10' H10B 119.0 . .
C9' C10' H10B 119.0 . .
N1 C11' C12' 125.1(9) . .
N1 C11' H11B 117.4 . .
C12' C11' H11B 117.4 . .
C13 C12' C11' 119.8(9) . .
C13 C12' H12B 120.1 . .
C11' C12' H12B 120.1 . .
C9 C13 C12' 83.5(7) . .
C9 C13 C9' 53.1(7) . .
C12' C13 C9' 118.2(7) . .
C9 C13 C14 127.8(6) . .
C12' C13 C14 119.4(6) . .
C9' C13 C14 121.8(5) . .
C9 C13 C12 117.0(6) . .
C12' C13 C12 61.9(7) . .
C9' C13 C12 97.9(7) . .
C14 C13 C12 115.1(5) . .
N2 C14 N4 109.6(4) . .
N2 C14 C13 123.4(4) . .
N4 C14 C13 127.0(4) . .
N3 C15 N4 108.8(4) . .
N3 C15 C16 122.3(4) . .
N4 C15 C16 128.9(4) . .
C20 C16 C17 116.8(4) . .
C20 C16 C15 125.1(4) . .
C17 C16 C15 118.1(4) . .
C18 C17 C16 119.9(5) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
N6 C18 C17 123.5(5) . .
N6 C18 H18 118.2 . .
C17 C18 H18 118.2 . .
N6 C19 C20 123.3(5) . .
N6 C19 H19 118.3 . .
C20 C19 H19 118.3 . .
C16 C20 C19 119.9(5) . .
C16 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C26 C21 C22 120.0(4) . .
C26 C21 C27 120.6(5) . .
C22 C21 C27 119.3(4) . .
C21 C22 C23 120.1(4) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C24 C23 C22 119.3(4) . .
C24 C23 C28 121.2(4) . .
C22 C23 C28 119.4(4) . .
C25 C24 C23 120.5(4) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C24 C25 C26 119.8(4) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C21 C26 C25 120.2(4) . .
C21 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
O6 C27 O5 121.6(5) . .
O6 C27 C21 120.3(5) . .
O5 C27 C21 118.1(5) . .
O6 C27 Cd2 64.4(3) . .
O5 C27 Cd2 57.3(3) . .
C21 C27 Cd2 175.2(4) . .
O7 C28 O8 123.0(5) . .
O7 C28 C23 121.4(5) . .
O8 C28 C23 115.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.281(4) .
Cd1 O1 2.293(3) 3
Cd1 O4 2.319(3) .
Cd1 O12 2.329(4) .
Cd1 O11 2.329(4) .
Cd1 O3 2.535(3) .
Cd1 O2 2.573(3) 3
Cd2 O8 2.236(4) 3_545
Cd2 N6 2.266(4) .
Cd2 O5 2.319(4) .
Cd2 O9 2.362(4) .
Cd2 O10 2.408(4) .
Cd2 O6 2.476(4) .
Cd2 C27 2.745(5) .
O1 C7 1.277(6) .
O1 Cd1 2.293(3) 3_445
O2 C7 1.244(6) .
O2 Cd1 2.573(3) 3_445
O3 C8 1.242(6) .
O4 C8 1.267(5) .
O5 C27 1.269(7) .
O6 C27 1.246(7) .
O7 C28 1.233(6) .
O8 C28 1.265(6) .
O8 Cd2 2.236(4) 3_455
N1 C10 1.202(10) .
N1 C11' 1.298(11) .
N1 C10' 1.377(11) .
N1 C11 1.440(11) .
N2 C14 1.307(6) .
N2 N3 1.378(5) .
N3 C15 1.319(6) .
N4 C14 1.355(6) .
N4 C15 1.369(6) .
N4 N5 1.408(6) .
N5 H5A 0.8976 .
N5 H5B 0.8998 .
N6 C18 1.323(7) .
N6 C19 1.333(6) .
C1 C6 1.393(7) .
C1 C2 1.398(6) .
C1 C7 1.489(6) .
C2 C3 1.385(6) .
C2 H2 0.9300 .
C3 C4 1.386(6) .
C3 C8 1.497(6) .
C4 C5 1.386(7) .
C4 H4 0.9300 .
C5 C6 1.385(7) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C9 C13 1.293(11) .
C9 C10 1.401(13) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.382(13) .
C11 H11A 0.9300 .
C12 C13 1.473(10) .
C12 H12A 0.9300 .
C9' C10' 1.393(13) .
C9' C13 1.420(12) .
C9' H9'A 0.9300 .
C10' H10B 0.9300 .
C11' C12' 1.372(13) .
C11' H11B 0.9300 .
C12' C13 1.318(10) .
C12' H12B 0.9300 .
C13 C14 1.469(6) .
C15 C16 1.466(6) .
C16 C20 1.368(7) .
C16 C17 1.378(7) .
C17 C18 1.370(7) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.374(7) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C26 1.381(7) .
C21 C22 1.381(7) .
C21 C27 1.502(7) .
C22 C23 1.392(6) .
C22 H22 0.9300 .
C23 C24 1.383(6) .
C23 C28 1.504(7) .
C24 C25 1.380(7) .
C24 H24 0.9300 .
C25 C26 1.382(7) .
C25 H25 0.9300 .
C26 H26 0.9300 .
O17' O17' 1.52(3) 2_556
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
N1 Cd1 O3 C8 170.6(3) .
O1 Cd1 O3 C8 -5.2(4) 3
O4 Cd1 O3 C8 1.7(3) .
O12 Cd1 O3 C8 85.6(3) .
O11 Cd1 O3 C8 -95.8(3) .
N1 Cd1 O4 C8 -17.7(4) .
O1 Cd1 O4 C8 173.3(3) 3
O12 Cd1 O4 C8 -96.5(3) .
O11 Cd1 O4 C8 78.9(3) .
O3 Cd1 O4 C8 -1.7(3) .
O2 Cd1 O4 C8 176.6(3) 3
O8 Cd2 O5 C27 170.3(3) 3_545
N6 Cd2 O5 C27 -14.2(5) .
O9 Cd2 O5 C27 -99.7(3) .
O10 Cd2 O5 C27 81.9(3) .
O6 Cd2 O5 C27 -1.0(3) .
O8 Cd2 O6 C27 -12.8(5) 3_545
N6 Cd2 O6 C27 172.9(4) .
O5 Cd2 O6 C27 1.0(3) .
O9 Cd2 O6 C27 83.3(4) .
O10 Cd2 O6 C27 -92.0(4) .
O1 Cd1 N1 C10 -56.4(8) 3
O4 Cd1 N1 C10 141.1(7) .
O12 Cd1 N1 C10 -139.9(7) .
O11 Cd1 N1 C10 44.5(7) .
O3 Cd1 N1 C10 128.2(7) .
O2 Cd1 N1 C10 -48.9(7) 3
O1 Cd1 N1 C11' 54.5(8) 3
O4 Cd1 N1 C11' -108.1(8) .
O12 Cd1 N1 C11' -29.1(8) .
O11 Cd1 N1 C11' 155.4(8) .
O3 Cd1 N1 C11' -121.0(8) .
O2 Cd1 N1 C11' 61.9(8) 3
O1 Cd1 N1 C10' -119.3(7) 3
O4 Cd1 N1 C10' 78.1(7) .
O12 Cd1 N1 C10' 157.1(7) .
O11 Cd1 N1 C10' -18.4(7) .
O3 Cd1 N1 C10' 65.2(7) .
O2 Cd1 N1 C10' -111.9(7) 3
O1 Cd1 N1 C11 126.0(5) 3
O4 Cd1 N1 C11 -36.6(6) .
O12 Cd1 N1 C11 42.4(5) .
O11 Cd1 N1 C11 -133.1(5) .
O3 Cd1 N1 C11 -49.5(5) .
O2 Cd1 N1 C11 133.4(5) 3
C14 N2 N3 C15 -0.1(5) .
O8 Cd2 N6 C18 176.9(4) 3_545
O5 Cd2 N6 C18 2.8(6) .
O9 Cd2 N6 C18 87.4(5) .
O10 Cd2 N6 C18 -91.2(5) .
O6 Cd2 N6 C18 -7.9(5) .
C27 Cd2 N6 C18 -4.4(5) .
O8 Cd2 N6 C19 -6.6(5) 3_545
O5 Cd2 N6 C19 179.3(4) .
O9 Cd2 N6 C19 -96.1(4) .
O10 Cd2 N6 C19 85.4(4) .
O6 Cd2 N6 C19 168.6(4) .
C27 Cd2 N6 C19 172.1(4) .
C6 C1 C2 C3 -0.1(7) .
C7 C1 C2 C3 -178.2(4) .
C1 C2 C3 C4 0.2(7) .
C1 C2 C3 C8 -179.0(4) .
C2 C3 C4 C5 -0.1(7) .
C8 C3 C4 C5 179.2(4) .
C3 C4 C5 C6 -0.2(7) .
C4 C5 C6 C1 0.3(7) .
C2 C1 C6 C5 -0.2(7) .
C7 C1 C6 C5 178.0(4) .
Cd1 O2 C7 O1 -4.4(5) 3_445
Cd1 O2 C7 C1 176.4(4) 3_445
Cd1 O1 C7 O2 4.9(5) 3_445
Cd1 O1 C7 C1 -175.8(3) 3_445
C6 C1 C7 O2 177.6(5) .
C2 C1 C7 O2 -4.3(7) .
C6 C1 C7 O1 -1.6(7) .
C2 C1 C7 O1 176.5(4) .
Cd1 O3 C8 O4 -3.0(4) .
Cd1 O3 C8 C3 174.2(4) .
Cd1 O4 C8 O3 3.3(5) .
Cd1 O4 C8 C3 -173.9(3) .
C2 C3 C8 O3 2.7(7) .
C4 C3 C8 O3 -176.6(4) .
C2 C3 C8 O4 179.9(4) .
C4 C3 C8 O4 0.7(6) .
C11' N1 C10 C9 53.6(11) .
C10' N1 C10 C9 -76.3(11) .
C11 N1 C10 C9 0.0(14) .
Cd1 N1 C10 C9 -177.5(7) .
C13 C9 C10 N1 1.9(15) .
C10 N1 C11 C12 -0.6(12) .
C11' N1 C11 C12 -64.5(9) .
C10' N1 C11 C12 49.6(10) .
Cd1 N1 C11 C12 177.3(7) .
N1 C11 C12 C13 -0.6(13) .
C10 N1 C10' C9' 71.5(12) .
C11' N1 C10' C9' 14.3(15) .
C11 N1 C10' C9' -49.3(13) .
Cd1 N1 C10' C9' -171.4(9) .
C13 C9' C10' N1 -2.1(18) .
C10 N1 C11' C12' -56.6(13) .
C10' N1 C11' C12' -15.0(16) .
C11 N1 C11' C12' 71.0(13) .
Cd1 N1 C11' C12' 170.9(9) .
N1 C11' C12' C13 2.8(19) .
C10 C9 C13 C12' -56.8(10) .
C10 C9 C13 C9' 76.1(10) .
C10 C9 C13 C14 -179.3(7) .
C10 C9 C13 C12 -3.0(12) .
C11' C12' C13 C9 52.2(12) .
C11' C12' C13 C9' 10.5(15) .
C11' C12' C13 C14 -177.8(9) .
C11' C12' C13 C12 -73.2(11) .
C10' C9' C13 C9 -66.2(11) .
C10' C9' C13 C12' -10.5(15) .
C10' C9' C13 C14 178.0(9) .
C10' C9' C13 C12 51.8(12) .
C11 C12 C13 C9 2.3(11) .
C11 C12 C13 C12' 67.7(9) .
C11 C12 C13 C9' -50.1(10) .
C11 C12 C13 C14 179.1(7) .
N3 N2 C14 N4 -0.2(5) .
N3 N2 C14 C13 178.2(4) .
C15 N4 C14 N2 0.5(5) .
N5 N4 C14 N2 178.8(4) .
C15 N4 C14 C13 -177.9(4) .
N5 N4 C14 C13 0.5(7) .
C9 C13 C14 N2 140.0(7) .
C12' C13 C14 N2 34.2(9) .
C9' C13 C14 N2 -154.4(8) .
C12 C13 C14 N2 -36.3(7) .
C9 C13 C14 N4 -41.8(9) .
C12' C13 C14 N4 -147.7(7) .
C9' C13 C14 N4 23.8(10) .
C12 C13 C14 N4 141.8(6) .
N2 N3 C15 N4 0.4(5) .
N2 N3 C15 C16 180.0(4) .
C14 N4 C15 N3 -0.5(5) .
N5 N4 C15 N3 -178.8(4) .
C14 N4 C15 C16 180.0(4) .
N5 N4 C15 C16 1.7(8) .
N3 C15 C16 C20 -170.0(5) .
N4 C15 C16 C20 9.4(8) .
N3 C15 C16 C17 10.1(7) .
N4 C15 C16 C17 -170.5(5) .
C20 C16 C17 C18 1.1(9) .
C15 C16 C17 C18 -178.9(6) .
C19 N6 C18 C17 -2.5(10) .
Cd2 N6 C18 C17 174.2(5) .
C16 C17 C18 N6 1.1(11) .
C18 N6 C19 C20 1.9(9) .
Cd2 N6 C19 C20 -174.8(4) .
C17 C16 C20 C19 -1.7(8) .
C15 C16 C20 C19 178.4(5) .
N6 C19 C20 C16 0.2(9) .
C26 C21 C22 C23 -2.0(7) .
C27 C21 C22 C23 176.4(4) .
C21 C22 C23 C24 2.8(7) .
C21 C22 C23 C28 -173.9(4) .
C22 C23 C24 C25 -1.2(7) .
C28 C23 C24 C25 175.4(4) .
C23 C24 C25 C26 -1.2(7) .
C22 C21 C26 C25 -0.3(7) .
C27 C21 C26 C25 -178.7(5) .
C24 C25 C26 C21 1.9(7) .
Cd2 O6 C27 O5 -1.7(6) .
Cd2 O6 C27 C21 179.0(4) .
Cd2 O5 C27 O6 1.8(6) .
Cd2 O5 C27 C21 -178.9(4) .
C26 C21 C27 O6 -175.7(5) .
C22 C21 C27 O6 5.9(8) .
C26 C21 C27 O5 5.0(7) .
C22 C21 C27 O5 -173.4(5) .
O8 Cd2 C27 O6 171.1(3) 3_545
N6 Cd2 C27 O6 -7.8(4) .
O5 Cd2 C27 O6 -178.3(6) .
O9 Cd2 C27 O6 -98.4(4) .
O10 Cd2 C27 O6 85.2(4) .
O8 Cd2 C27 O5 -10.6(4) 3_545
N6 Cd2 C27 O5 170.4(3) .
O9 Cd2 C27 O5 79.9(3) .
O10 Cd2 C27 O5 -96.5(3) .
O6 Cd2 C27 O5 178.3(6) .
Cd2 O8 C28 O7 0.7(7) 3_455
Cd2 O8 C28 C23 -178.1(3) 3_455
C24 C23 C28 O7 161.7(5) .
C22 C23 C28 O7 -21.7(7) .
C24 C23 C28 O8 -19.5(7) .
C22 C23 C28 O8 157.1(5) .
