#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:37:04 +0300 (Fri, 06 May 2016) $
#$Revision: 182718 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/87/7038728.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_7038728
loop_
_publ_author_name
'Qu, Xiang-Long'
'Gui, Di'
'Zheng, Xiao-Li'
'Li, Rui'
'Han, Hong-Liang'
'Li, Xia'
'Li, Pei-Zhou'
_publ_section_title
;
 A Cd(ii)-based metal-organic framework as a luminance sensor to
 nitrobenzene and Tb(iii) ion.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6983
_journal_page_last               6989
_journal_paper_doi               10.1039/c6dt00162a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C36 H28 Cd2 N6 O8'
_chemical_formula_weight         897.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-29 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.823(2)
_cell_length_b                   11.823(2)
_cell_length_c                   41.384(8)
_cell_measurement_reflns_used    5453
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.99
_cell_volume                     5009.8(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  '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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            19935
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.7757
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7269
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0386
_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)+(0.0133P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                5864
_reflns_number_total             7269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00162a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7038728.cif.'
_cod_original_cell_volume        5009.5(16)
_cod_original_sg_symbol_H-M      P61
_cod_database_code               7038728
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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
C1 C 0.0590(5) 0.4323(4) 0.85656(11) 0.0259(11) Uani 1 1 d . . .
C2 C -0.0314(4) 0.4630(4) 0.87467(10) 0.0217(10) Uani 1 1 d . . .
C3 C -0.1447(5) 0.4375(5) 0.85840(13) 0.0362(13) Uani 1 1 d . . .
H3 H -0.1543 0.4160 0.8361 0.043 Uiso 1 1 calc R . .
C4 C -0.2433(5) 0.4438(6) 0.87485(13) 0.0479(16) Uani 1 1 d . . .
H4 H -0.3214 0.4244 0.8638 0.057 Uiso 1 1 calc R . .
C5 C -0.2295(5) 0.4781(5) 0.90746(12) 0.0428(14) Uani 1 1 d . . .
H5 H -0.2977 0.4818 0.9187 0.051 Uiso 1 1 calc R . .
C6 C -0.1153(4) 0.5067(4) 0.92320(11) 0.0282(12) Uani 1 1 d . . .
H6 H -0.1054 0.5316 0.9453 0.034 Uiso 1 1 calc R . .
C7 C -0.0139(4) 0.5000(4) 0.90770(10) 0.0186(10) Uani 1 1 d . . .
C8 C 0.1111(4) 0.5449(4) 0.92464(10) 0.0178(10) Uani 1 1 d . . .
C9 C 0.2254(4) 0.6396(4) 0.91024(11) 0.0236(10) Uani 1 1 d . . .
H9 H 0.2212 0.6700 0.8893 0.028 Uiso 1 1 calc R . .
C10 C 0.3457(5) 0.6914(5) 0.92550(11) 0.0292(12) Uani 1 1 d . . .
H10 H 0.4226 0.7562 0.9151 0.035 Uiso 1 1 calc R . .
C11 C 0.3523(5) 0.6476(5) 0.95602(12) 0.0385(14) Uani 1 1 d . . .
H11 H 0.4341 0.6810 0.9666 0.046 Uiso 1 1 calc R . .
C12 C 0.2392(5) 0.5550(5) 0.97110(11) 0.0356(13) Uani 1 1 d . . .
H12 H 0.2440 0.5259 0.9922 0.043 Uiso 1 1 calc R . .
C13 C 0.1193(5) 0.5041(4) 0.95592(10) 0.0246(11) Uani 1 1 d . . .
C14 C 0.0030(5) 0.3965(5) 0.97314(12) 0.0280(12) Uani 1 1 d . . .
C15 C 0.3413(5) 0.3604(5) 0.91405(13) 0.0343(12) Uani 1 1 d . . .
H15 H 0.3500 0.4073 0.8947 0.041 Uiso 1 1 calc R . .
C16 C 0.2554(5) 0.2386(5) 0.95440(12) 0.0303(12) Uani 1 1 d . B .
H16 H 0.1954 0.1815 0.9701 0.036 Uiso 1 1 calc R . .
C17 C 0.4579(5) 0.2431(5) 0.97573(13) 0.0452(15) Uani 1 1 d . B .
H17A H 0.4777 0.1822 0.9639 0.054 Uiso 1 1 calc R . .
H17B H 0.4029 0.1957 0.9946 0.054 Uiso 1 1 calc R . .
C18 C 0.5838(5) 0.3568(5) 0.98764(12) 0.0394(14) Uani 1 1 d U . .
H18A H 0.6273 0.4131 0.9687 0.047 Uiso 1 1 calc R A 1
H18B H 0.6398 0.3212 0.9947 0.047 Uiso 1 1 calc R A 1
C19 C 0.5861(10) 0.4472(10) 1.0150(2) 0.031(2) Uani 0.650(7) 1 d PU B 1
H19A H 0.5250 0.3929 1.0323 0.037 Uiso 0.650(7) 1 calc PR B 1
H19B H 0.6749 0.4944 1.0245 0.037 Uiso 0.650(7) 1 calc PR B 1
C20 C 0.5485(8) 0.5463(8) 1.00343(19) 0.040(2) Uani 0.650(7) 1 d PU B 1
H20A H 0.6017 0.5937 0.9844 0.048 Uiso 0.650(7) 1 calc PR B 1
H20B H 0.4554 0.5008 0.9970 0.048 Uiso 0.650(7) 1 calc PR B 1
C21 C 0.5550(10) 0.7038(12) 1.0752(4) 0.037(3) Uani 0.650(7) 1 d PU B 1
H21 H 0.5219 0.7081 1.0958 0.044 Uiso 0.650(7) 1 calc PR B 1
C22 C 0.6674(10) 0.7591(13) 1.0326(3) 0.032(3) Uani 0.650(7) 1 d PU B 1
H22 H 0.7277 0.8059 1.0158 0.038 Uiso 0.650(7) 1 calc PR B 1
N4 N 0.5704(8) 0.6382(6) 1.02929(16) 0.0303(17) Uani 0.650(7) 1 d PU B 1
N5 N 0.4950(7) 0.5992(7) 1.05669(19) 0.043(2) Uani 0.650(7) 1 d PU B 1
C19' C 0.5405(18) 0.4444(18) 1.0053(4) 0.027(4) Uani 0.350(7) 1 d PU B 2
H19C H 0.4879 0.4671 0.9909 0.032 Uiso 0.350(7) 1 calc PR B 2
H19D H 0.4888 0.4007 1.0248 0.032 Uiso 0.350(7) 1 calc PR B 2
C20' C 0.6647(13) 0.5606(13) 1.0138(3) 0.025(3) Uani 0.350(7) 1 d PU B 2
H20C H 0.7238 0.5326 1.0231 0.030 Uiso 0.350(7) 1 calc PR B 2
H20D H 0.7061 0.6105 0.9938 0.030 Uiso 0.350(7) 1 calc PR B 2
C21' C 0.6082(17) 0.711(2) 1.0795(7) 0.036(5) Uani 0.350(7) 1 d PU B 2
H21' H 0.5826 0.7143 1.1011 0.044 Uiso 0.350(7) 1 calc PR B 2
C22' C 0.7177(17) 0.776(2) 1.0378(6) 0.023(4) Uani 0.350(7) 1 d PU B 2
H22' H 0.7853 0.8327 1.0235 0.028 Uiso 0.350(7) 1 calc PR B 2
N4' N 0.6507(13) 0.6455(11) 1.0365(3) 0.023(3) Uani 0.350(7) 1 d PU B 2
N5' N 0.5788(14) 0.6004(11) 1.0642(3) 0.030(3) Uani 0.350(7) 1 d PU B 2
C23 C -0.1550(5) -0.0533(5) 0.95001(12) 0.0306(13) Uani 1 1 d . . .
C24 C -0.1882(5) -0.1466(5) 0.92190(12) 0.0320(13) Uani 1 1 d . . .
C25 C -0.3189(5) -0.2206(5) 0.91380(15) 0.0415(14) Uani 1 1 d . . .
H25 H -0.3832 -0.2216 0.9278 0.050 Uiso 1 1 calc R . .
C26 C -0.3574(5) -0.2938(5) 0.88533(14) 0.0452(15) Uani 1 1 d . . .
H26 H -0.4473 -0.3458 0.8801 0.054 Uiso 1 1 calc R . .
C27 C -0.2627(6) -0.2897(5) 0.86486(14) 0.0480(15) Uani 1 1 d . . .
H27 H -0.2870 -0.3349 0.8448 0.058 Uiso 1 1 calc R . .
C28 C -0.1323(5) -0.2191(5) 0.87380(14) 0.0407(14) Uani 1 1 d . . .
H28 H -0.0685 -0.2192 0.8599 0.049 Uiso 1 1 calc R . .
C29 C -0.0916(5) -0.1479(4) 0.90251(12) 0.0327(13) Uani 1 1 d . . .
C30 C 0.0459(5) -0.0945(4) 0.91241(14) 0.0356(13) Uani 1 1 d . . .
C31 C 0.0710(5) -0.1498(5) 0.93918(13) 0.0362(13) Uani 1 1 d . . .
H31 H 0.0001 -0.2093 0.9523 0.043 Uiso 1 1 calc R . .
C32 C 0.1958(5) -0.1204(5) 0.94711(14) 0.0424(14) Uani 1 1 d . . .
H32 H 0.2104 -0.1596 0.9655 0.051 Uiso 1 1 calc R . .
C33 C 0.2991(5) -0.0342(5) 0.92842(14) 0.0441(15) Uani 1 1 d . . .
H33 H 0.3850 -0.0165 0.9334 0.053 Uiso 1 1 calc R . .
C34 C 0.2786(5) 0.0268(5) 0.90247(13) 0.0382(14) Uani 1 1 d . . .
H34 H 0.3506 0.0880 0.8899 0.046 Uiso 1 1 calc R . .
C35 C 0.1530(5) -0.0010(4) 0.89466(12) 0.0330(13) Uani 1 1 d . . .
C36 C 0.1380(5) 0.0816(5) 0.86960(13) 0.0357(14) Uani 1 1 d . . .
Cd1 Cd 0.01799(3) 0.22085(3) 0.913815(8) 0.02318(8) Uani 1 1 d . . .
Cd2 Cd 0.13060(4) 0.26083(3) 0.828703(9) 0.03739(11) Uani 1 1 d . . .
N1 N 0.2247(4) 0.2867(4) 0.92951(9) 0.0282(10) Uani 1 1 d . . .
N2 N 0.4400(4) 0.3603(4) 0.92848(10) 0.0411(11) Uani 1 1 d . B .
N3 N 0.3837(4) 0.2817(4) 0.95440(10) 0.0348(10) Uani 1 1 d . . .
N6 N 0.6729(4) 0.8106(4) 1.06244(10) 0.0336(11) Uani 1 1 d . . .
O1 O 0.1036(3) 0.3656(3) 0.87159(8) 0.0247(7) Uani 1 1 d . . .
O2 O 0.0824(3) 0.4590(3) 0.82741(7) 0.0376(9) Uani 1 1 d . . .
O3 O -0.0551(3) 0.2863(3) 0.95737(8) 0.0277(7) Uani 1 1 d . . .
O4 O -0.0269(4) 0.4099(3) 1.00060(7) 0.0409(10) Uani 1 1 d . . .
O5 O -0.0429(3) 0.0507(3) 0.95048(8) 0.0320(8) Uani 1 1 d . . .
O6 O -0.2386(3) -0.0745(4) 0.97112(9) 0.0411(10) Uani 1 1 d . . .
O7 O 0.0409(4) 0.0998(3) 0.87119(9) 0.0337(8) Uani 1 1 d . . .
O8 O 0.2238(3) 0.1353(3) 0.84836(8) 0.0430(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 C1 O1 120.7(4) . .
O2 C1 C2 121.4(4) . .
O1 C1 C2 117.6(4) . .
C3 C2 C7 120.6(4) . .
C3 C2 C1 115.7(4) . .
C7 C2 C1 123.2(4) . .
C4 C3 C2 119.8(5) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 120.8(5) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C6 C5 C4 119.1(5) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C5 C6 C7 122.1(4) . .
C5 C6 H6 118.9 . .
C7 C6 H6 118.9 . .
C6 C7 C2 117.6(4) . .
C6 C7 C8 119.7(4) . .
C2 C7 C8 122.3(4) . .
C9 C8 C13 117.9(4) . .
C9 C8 C7 118.9(4) . .
C13 C8 C7 123.0(4) . .
C8 C9 C10 122.1(4) . .
C8 C9 H9 119.0 . .
C10 C9 H9 119.0 . .
C11 C10 C9 119.2(5) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C10 C11 C12 119.7(5) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C11 C12 C13 121.0(5) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C8 120.1(5) . .
C12 C13 C14 117.2(4) . .
C8 C13 C14 122.5(4) . .
O4 C14 O3 123.5(5) . .
O4 C14 C13 122.1(5) . .
O3 C14 C13 114.2(4) . .
N2 C15 N1 113.6(5) . .
N2 C15 H15 123.2 . .
N1 C15 H15 123.2 . .
N1 C16 N3 110.0(4) . .
N1 C16 H16 125.0 . .
N3 C16 H16 125.0 . .
N3 C17 C18 113.4(4) . .
N3 C17 H17A 108.9 . .
C18 C17 H17A 108.9 . .
N3 C17 H17B 108.9 . .
C18 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
C17 C18 C19' 104.0(8) . .
C17 C18 C19 121.6(6) . .
C19' C18 C19 24.7(5) . .
C17 C18 H18A 106.9 . .
C19' C18 H18A 99.0 . .
C19 C18 H18A 106.9 . .
C17 C18 H18B 106.9 . .
C19' C18 H18B 131.3 . .
C19 C18 H18B 106.9 . .
H18A C18 H18B 106.7 . .
C20 C19 C18 112.9(7) . .
C20 C19 H19A 109.0 . .
C18 C19 H19A 109.0 . .
C20 C19 H19B 109.0 . .
C18 C19 H19B 109.0 . .
H19A C19 H19B 107.8 . .
N4 C20 C19 109.3(7) . .
N4 C20 H20A 109.8 . .
C19 C20 H20A 109.8 . .
N4 C20 H20B 109.8 . .
C19 C20 H20B 109.8 . .
H20A C20 H20B 108.3 . .
N5 C21 N6 116.3(11) . .
N5 C21 H21 121.9 . .
N6 C21 H21 121.9 . .
N4 C22 N6 113.6(10) . .
N4 C22 H22 123.2 . .
N6 C22 H22 123.2 . .
C22 N4 N5 110.2(8) . .
C22 N4 C20 128.4(9) . .
N5 N4 C20 121.0(7) . .
C21 N5 N4 102.1(8) . .
C20' C19' C18 103.2(12) . .
C20' C19' H19C 111.1 . .
C18 C19' H19C 111.1 . .
C20' C19' H19D 111.1 . .
C18 C19' H19D 111.1 . .
H19C C19' H19D 109.1 . .
N4' C20' C19' 113.5(12) . .
N4' C20' H20C 108.9 . .
C19' C20' H20C 108.9 . .
N4' C20' H20D 108.9 . .
C19' C20' H20D 108.9 . .
H20C C20' H20D 107.7 . .
N6 C21' N5' 113(2) . .
N6 C21' H21' 123.5 . .
N5' C21' H21' 123.5 . .
N6 C22' N4' 107.1(17) . .
N6 C22' H22' 126.4 . .
N4' C22' H22' 126.4 . .
C22' N4' N5' 108.1(15) . .
C22' N4' C20' 128.4(15) . .
N5' N4' C20' 122.6(11) . .
C21' N5' N4' 102.0(14) . .
O6 C23 O5 121.2(5) . .
O6 C23 C24 120.1(5) . .
O5 C23 C24 118.6(4) . .
C25 C24 C29 120.8(5) . .
C25 C24 C23 116.6(4) . .
C29 C24 C23 122.2(5) . .
C24 C25 C26 120.7(5) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C27 C26 C25 119.2(5) . .
C27 C26 H26 120.4 . .
C25 C26 H26 120.4 . .
C26 C27 C28 119.6(5) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C27 C28 C29 122.3(5) . .
C27 C28 H28 118.8 . .
C29 C28 H28 118.8 . .
C28 C29 C24 117.2(5) . .
C28 C29 C30 117.9(4) . .
C24 C29 C30 124.4(5) . .
C31 C30 C35 117.8(5) . .
C31 C30 C29 117.9(4) . .
C35 C30 C29 124.0(5) . .
C32 C31 C30 121.7(5) . .
C32 C31 H31 119.2 . .
C30 C31 H31 119.2 . .
C33 C32 C31 119.8(6) . .
C33 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
C32 C33 C34 120.1(5) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C33 C34 C35 120.2(5) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C34 C35 C30 120.2(5) . .
C34 C35 C36 118.0(4) . .
C30 C35 C36 121.5(5) . .
O8 C36 O7 121.5(5) . .
O8 C36 C35 119.3(5) . .
O7 C36 C35 119.2(4) . .
O8 C36 Cd2 60.3(3) . .
O7 C36 Cd2 61.4(3) . .
C35 C36 Cd2 172.4(3) . .
N1 Cd1 N6 174.36(15) . 5_454
N1 Cd1 O3 100.54(12) . .
N6 Cd1 O3 84.07(13) 5_454 .
N1 Cd1 O1 87.93(13) . .
N6 Cd1 O1 92.92(13) 5_454 .
O3 Cd1 O1 116.52(10) . .
N1 Cd1 O5 85.66(13) . .
N6 Cd1 O5 92.28(14) 5_454 .
O3 Cd1 O5 76.91(11) . .
O1 Cd1 O5 166.04(11) . .
N1 Cd1 O7 89.54(13) . .
N6 Cd1 O7 85.30(14) 5_454 .
O3 Cd1 O7 164.61(12) . .
O1 Cd1 O7 75.09(11) . .
O5 Cd1 O7 92.45(10) . .
O3 Cd2 O1 128.68(10) 5_554 .
O3 Cd2 O6 109.81(12) 5_554 5_554
O1 Cd2 O6 102.04(12) . 5_554
O3 Cd2 O8 88.11(11) 5_554 .
O1 Cd2 O8 107.82(12) . .
O6 Cd2 O8 122.13(12) 5_554 .
O3 Cd2 O7 142.28(12) 5_554 .
O1 Cd2 O7 74.64(11) . .
O6 Cd2 O7 89.28(13) 5_554 .
O8 Cd2 O7 54.52(12) . .
O3 Cd2 O5 73.91(11) 5_554 5_554
O1 Cd2 O5 154.12(11) . 5_554
O6 Cd2 O5 53.74(10) 5_554 5_554
O8 Cd2 O5 82.68(11) . 5_554
O7 Cd2 O5 94.22(10) . 5_554
O3 Cd2 C36 115.11(13) 5_554 .
O1 Cd2 C36 90.38(13) . .
O6 Cd2 C36 108.27(14) 5_554 .
O8 Cd2 C36 27.02(12) . .
O7 Cd2 C36 27.57(13) . .
O5 Cd2 C36 89.59(13) 5_554 .
C16 N1 C15 103.5(4) . .
C16 N1 Cd1 124.2(3) . .
C15 N1 Cd1 131.2(3) . .
C15 N2 N3 103.2(4) . .
C16 N3 N2 109.6(4) . .
C16 N3 C17 128.4(4) . .
N2 N3 C17 121.6(4) . .
C21' N6 C22' 107.4(15) . .
C21' N6 C22 102.8(13) . .
C22' N6 C22 24.4(7) . .
C21' N6 C21 25.4(10) . .
C22' N6 C21 112.3(11) . .
C22 N6 C21 97.6(8) . .
C21' N6 Cd1 126.4(12) . 6_665
C22' N6 Cd1 116.9(9) . 6_665
C22 N6 Cd1 130.0(6) . 6_665
C21 N6 Cd1 130.6(6) . 6_665
C1 O1 Cd2 99.6(3) . .
C1 O1 Cd1 130.7(3) . .
Cd2 O1 Cd1 108.49(12) . .
C14 O3 Cd2 105.3(3) . 6
C14 O3 Cd1 129.1(3) . .
Cd2 O3 Cd1 109.63(12) 6 .
C23 O5 Cd1 123.0(3) . .
C23 O5 Cd2 87.1(3) . 6
Cd1 O5 Cd2 99.41(11) . 6
C23 O6 Cd2 97.2(3) . 6
C36 O7 Cd1 121.7(3) . .
C36 O7 Cd2 91.0(3) . .
Cd1 O7 Cd2 101.77(11) . .
C36 O8 Cd2 92.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.242(5) .
C1 O1 1.305(5) .
C1 C2 1.491(6) .
C2 C3 1.391(6) .
C2 C7 1.419(6) .
C3 C4 1.384(7) .
C3 H3 0.9500 .
C4 C5 1.395(7) .
C4 H4 0.9500 .
C5 C6 1.380(6) .
C5 H5 0.9500 .
C6 C7 1.396(6) .
C6 H6 0.9500 .
C7 C8 1.474(6) .
C8 C9 1.386(6) .
C8 C13 1.402(6) .
C9 C10 1.388(6) .
C9 H9 0.9500 .
C10 C11 1.382(6) .
C10 H10 0.9500 .
C11 C12 1.382(7) .
C11 H11 0.9500 .
C12 C13 1.383(6) .
C12 H12 0.9500 .
C13 C14 1.506(6) .
C14 O4 1.224(5) .
C14 O3 1.304(6) .
C15 N2 1.312(6) .
C15 N1 1.366(6) .
C15 H15 0.9500 .
C16 N1 1.313(6) .
C16 N3 1.337(6) .
C16 H16 0.9500 .
C17 N3 1.469(6) .
C17 C18 1.505(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19' 1.548(19) .
C18 C19 1.549(11) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.524(12) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 N4 1.453(10) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 N5 1.319(14) .
C21 N6 1.433(12) .
C21 H21 0.9500 .
C22 N4 1.318(13) .
C22 N6 1.363(15) .
C22 H22 0.9500 .
N4 N5 1.372(9) .
C19' C20' 1.47(2) .
C19' H19C 0.9900 .
C19' H19D 0.9900 .
C20' N4' 1.443(16) .
C20' H20C 0.9900 .
C20' H20D 0.9900 .
C21' N6 1.25(3) .
C21' N5' 1.34(3) .
C21' H21' 0.9500 .
C22' N6 1.31(3) .
C22' N4' 1.34(2) .
C22' H22' 0.9500 .
N4' N5' 1.367(15) .
C23 O6 1.247(5) .
C23 O5 1.280(6) .
C23 C24 1.513(7) .
C24 C25 1.384(7) .
C24 C29 1.402(6) .
C25 C26 1.397(7) .
C25 H25 0.9500 .
C26 C27 1.385(7) .
C26 H26 0.9500 .
C27 C28 1.387(7) .
C27 H27 0.9500 .
C28 C29 1.395(7) .
C28 H28 0.9500 .
C29 C30 1.477(7) .
C30 C31 1.392(7) .
C30 C35 1.402(6) .
C31 C32 1.376(7) .
C31 H31 0.9500 .
C32 C33 1.373(7) .
C32 H32 0.9500 .
C33 C34 1.381(7) .
C33 H33 0.9500 .
C34 C35 1.388(7) .
C34 H34 0.9500 .
C35 C36 1.495(7) .
C36 O8 1.250(5) .
C36 O7 1.272(6) .
C36 Cd2 2.748(6) .
Cd1 N1 2.258(4) .
Cd1 N6 2.264(4) 5_454
Cd1 O3 2.294(3) .
Cd1 O1 2.297(3) .
Cd1 O5 2.328(3) .
Cd1 O7 2.371(3) .
Cd2 O3 2.239(3) 5_554
Cd2 O1 2.276(3) .
Cd2 O6 2.328(4) 5_554
Cd2 O8 2.390(4) .
Cd2 O7 2.413(4) .
Cd2 O5 2.527(3) 5_554
N2 N3 1.356(5) .
N6 Cd1 2.264(4) 6_665
O3 Cd2 2.240(3) 6
O5 Cd2 2.527(3) 6
O6 Cd2 2.328(4) 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
O2 C1 C2 C3 41.7(6) . .
O1 C1 C2 C3 -132.1(5) . .
O2 C1 C2 C7 -146.0(4) . .
O1 C1 C2 C7 40.2(6) . .
C7 C2 C3 C4 -2.4(8) . .
C1 C2 C3 C4 170.1(5) . .
C2 C3 C4 C5 1.4(9) . .
C3 C4 C5 C6 0.3(9) . .
C4 C5 C6 C7 -1.2(8) . .
C5 C6 C7 C2 0.2(7) . .
C5 C6 C7 C8 173.6(4) . .
C3 C2 C7 C6 1.5(6) . .
C1 C2 C7 C6 -170.4(4) . .
C3 C2 C7 C8 -171.6(4) . .
C1 C2 C7 C8 16.5(6) . .
C6 C7 C8 C9 -124.5(4) . .
C2 C7 C8 C9 48.5(6) . .
C6 C7 C8 C13 50.2(6) . .
C2 C7 C8 C13 -136.8(4) . .
C13 C8 C9 C10 1.6(6) . .
C7 C8 C9 C10 176.5(4) . .
C8 C9 C10 C11 0.0(7) . .
C9 C10 C11 C12 -1.2(7) . .
C10 C11 C12 C13 0.8(7) . .
C11 C12 C13 C8 0.8(7) . .
C11 C12 C13 C14 175.5(4) . .
C9 C8 C13 C12 -2.0(6) . .
C7 C8 C13 C12 -176.7(4) . .
C9 C8 C13 C14 -176.4(4) . .
C7 C8 C13 C14 8.9(6) . .
C12 C13 C14 O4 56.0(6) . .
C8 C13 C14 O4 -129.4(5) . .
C12 C13 C14 O3 -118.6(5) . .
C8 C13 C14 O3 56.0(6) . .
N3 C17 C18 C19' 58.2(8) . .
N3 C17 C18 C19 77.0(7) . .
C17 C18 C19 C20 -78.3(9) . .
C19' C18 C19 C20 -29.7(19) . .
C18 C19 C20 N4 -172.2(7) . .
N6 C22 N4 N5 3.9(12) . .
N6 C22 N4 C20 -168.2(7) . .
C19 C20 N4 C22 102.9(11) . .
C19 C20 N4 N5 -68.3(10) . .
N6 C21 N5 N4 -3.5(11) . .
C22 N4 N5 C21 -0.1(11) . .
C20 N4 N5 C21 172.6(8) . .
C17 C18 C19' C20' -174.4(9) . .
C19 C18 C19' C20' 46.8(19) . .
C18 C19' C20' N4' -167.5(10) . .
N6 C22' N4' N5' -10.1(18) . .
N6 C22' N4' C20' -179.4(13) . .
C19' C20' N4' C22' -144.0(17) . .
C19' C20' N4' N5' 48.1(18) . .
N6 C21' N5' N4' 8.4(19) . .
C22' N4' N5' C21' 1.4(18) . .
C20' N4' N5' C21' 171.5(14) . .
O6 C23 C24 C25 24.4(7) . .
O5 C23 C24 C25 -151.4(5) . .
O6 C23 C24 C29 -162.9(5) . .
O5 C23 C24 C29 21.3(7) . .
C29 C24 C25 C26 -2.9(8) . .
C23 C24 C25 C26 169.9(5) . .
C24 C25 C26 C27 -1.2(8) . .
C25 C26 C27 C28 3.6(8) . .
C26 C27 C28 C29 -2.0(9) . .
C27 C28 C29 C24 -2.0(8) . .
C27 C28 C29 C30 170.0(5) . .
C25 C24 C29 C28 4.4(7) . .
C23 C24 C29 C28 -168.0(5) . .
C25 C24 C29 C30 -167.0(5) . .
C23 C24 C29 C30 20.6(7) . .
C28 C29 C30 C31 -109.9(6) . .
C24 C29 C30 C31 61.5(6) . .
C28 C29 C30 C35 63.3(6) . .
C24 C29 C30 C35 -125.3(5) . .
C35 C30 C31 C32 -3.8(7) . .
C29 C30 C31 C32 169.9(4) . .
C30 C31 C32 C33 0.2(7) . .
C31 C32 C33 C34 2.5(7) . .
C32 C33 C34 C35 -1.5(7) . .
C33 C34 C35 C30 -2.2(7) . .
C33 C34 C35 C36 171.1(4) . .
C31 C30 C35 C34 4.7(7) . .
C29 C30 C35 C34 -168.5(4) . .
C31 C30 C35 C36 -168.3(4) . .
C29 C30 C35 C36 18.5(7) . .
C34 C35 C36 O8 27.1(7) . .
C30 C35 C36 O8 -159.8(5) . .
C34 C35 C36 O7 -150.1(5) . .
C30 C35 C36 O7 23.1(7) . .
C34 C35 C36 Cd2 -58(3) . .
C30 C35 C36 Cd2 115(3) . .
O8 C36 Cd2 O3 2.5(3) . 5_554
O7 C36 Cd2 O3 -171.9(3) . 5_554
C35 C36 Cd2 O3 92(3) . 5_554
O8 C36 Cd2 O1 -131.3(3) . .
O7 C36 Cd2 O1 54.2(3) . .
C35 C36 Cd2 O1 -42(3) . .
O8 C36 Cd2 O6 125.8(3) . 5_554
O7 C36 Cd2 O6 -48.6(3) . 5_554
C35 C36 Cd2 O6 -145(3) . 5_554
O7 C36 Cd2 O8 -174.5(5) . .
C35 C36 Cd2 O8 89(3) . .
O8 C36 Cd2 O7 174.5(5) . .
C35 C36 Cd2 O7 -96(3) . .
O8 C36 Cd2 O5 74.5(3) . 5_554
O7 C36 Cd2 O5 -99.9(3) . 5_554
C35 C36 Cd2 O5 164(3) . 5_554
N3 C16 N1 C15 0.8(5) . .
N3 C16 N1 Cd1 170.0(3) . .
N2 C15 N1 C16 -0.8(6) . .
N2 C15 N1 Cd1 -169.0(3) . .
N6 Cd1 N1 C16 -79.3(16) 5_454 .
O3 Cd1 N1 C16 65.3(4) . .
O1 Cd1 N1 C16 -178.1(4) . .
O5 Cd1 N1 C16 -10.6(4) . .
O7 Cd1 N1 C16 -103.0(4) . .
N6 Cd1 N1 C15 86.8(16) 5_454 .
O3 Cd1 N1 C15 -128.7(4) . .
O1 Cd1 N1 C15 -12.1(4) . .
O5 Cd1 N1 C15 155.5(4) . .
O7 Cd1 N1 C15 63.0(4) . .
N1 C15 N2 N3 0.5(6) . .
N1 C16 N3 N2 -0.6(6) . .
N1 C16 N3 C17 -173.5(4) . .
C15 N2 N3 C16 0.0(5) . .
C15 N2 N3 C17 173.6(4) . .
C18 C17 N3 C16 -136.4(5) . .
C18 C17 N3 N2 51.4(6) . .
N5' C21' N6 C22' -15.1(19) . .
N5' C21' N6 C22 9.7(17) . .
N5' C21' N6 C21 90(4) . .
N5' C21' N6 Cd1 -160.1(10) . 6_665
N4' C22' N6 C21' 15.2(18) . .
N4' C22' N6 C22 -67(3) . .
N4' C22' N6 C21 -11.3(17) . .
N4' C22' N6 Cd1 164.0(9) . 6_665
N4 C22 N6 C21' 20.0(13) . .
N4 C22 N6 C22' 124(4) . .
N4 C22 N6 C21 -5.3(11) . .
N4 C22 N6 Cd1 -170.8(6) . 6_665
N5 C21 N6 C21' -98(4) . .
N5 C21 N6 C22' -14.7(15) . .
N5 C21 N6 C22 5.5(11) . .
N5 C21 N6 Cd1 170.8(6) . 6_665
O2 C1 O1 Cd2 -23.5(5) . .
C2 C1 O1 Cd2 150.4(3) . .
O2 C1 O1 Cd1 -148.2(4) . .
C2 C1 O1 Cd1 25.7(6) . .
O3 Cd2 O1 C1 74.9(3) 5_554 .
O6 Cd2 O1 C1 -53.1(3) 5_554 .
O8 Cd2 O1 C1 177.2(3) . .
O7 Cd2 O1 C1 -138.9(3) . .
O5 Cd2 O1 C1 -72.0(4) 5_554 .
C36 Cd2 O1 C1 -161.9(3) . .
O3 Cd2 O1 Cd1 -146.22(13) 5_554 .
O6 Cd2 O1 Cd1 85.85(15) 5_554 .
O8 Cd2 O1 Cd1 -43.92(15) . .
O7 Cd2 O1 Cd1 -0.03(14) . .
O5 Cd2 O1 Cd1 66.9(3) 5_554 .
C36 Cd2 O1 Cd1 -22.93(15) . .
N1 Cd1 O1 C1 -148.7(4) . .
N6 Cd1 O1 C1 36.9(4) 5_454 .
O3 Cd1 O1 C1 -47.9(4) . .
O5 Cd1 O1 C1 148.7(5) . .
O7 Cd1 O1 C1 121.3(4) . .
N1 Cd1 O1 Cd2 90.10(15) . .
N6 Cd1 O1 Cd2 -84.32(15) 5_454 .
O3 Cd1 O1 Cd2 -169.15(12) . .
O5 Cd1 O1 Cd2 27.4(6) . .
O7 Cd1 O1 Cd2 0.03(14) . .
O4 C14 O3 Cd2 -27.6(5) . 6
C13 C14 O3 Cd2 147.0(3) . 6
O4 C14 O3 Cd1 -159.7(3) . .
C13 C14 O3 Cd1 14.8(6) . .
N1 Cd1 O3 C14 44.6(4) . .
N6 Cd1 O3 C14 -138.7(4) 5_454 .
O1 Cd1 O3 C14 -48.4(4) . .
O5 Cd1 O3 C14 127.6(4) . .
O7 Cd1 O3 C14 174.8(5) . .
N1 Cd1 O3 Cd2 -86.04(15) . 6
N6 Cd1 O3 Cd2 90.68(16) 5_454 6
O1 Cd1 O3 Cd2 -179.01(12) . 6
O5 Cd1 O3 Cd2 -3.06(13) . 6
O7 Cd1 O3 Cd2 44.1(5) . 6
O6 C23 O5 Cd1 -107.8(5) . .
C24 C23 O5 Cd1 68.0(5) . .
O6 C23 O5 Cd2 -8.4(5) . 6
C24 C23 O5 Cd2 167.3(4) . 6
N1 Cd1 O5 C23 -162.8(4) . .
N6 Cd1 O5 C23 11.9(4) 5_454 .
O3 Cd1 O5 C23 95.3(4) . .
O1 Cd1 O5 C23 -99.9(6) . .
O7 Cd1 O5 C23 -73.5(4) . .
N1 Cd1 O5 Cd2 104.47(13) . 6
N6 Cd1 O5 Cd2 -80.79(14) 5_454 6
O3 Cd1 O5 Cd2 2.59(11) . 6
O1 Cd1 O5 Cd2 167.4(4) . 6
O7 Cd1 O5 Cd2 -166.18(11) . 6
O5 C23 O6 Cd2 9.2(5) . 6
C24 C23 O6 Cd2 -166.5(4) . 6
O8 C36 O7 Cd1 -110.2(5) . .
C35 C36 O7 Cd1 66.8(5) . .
Cd2 C36 O7 Cd1 -104.5(3) . .
O8 C36 O7 Cd2 -5.6(5) . .
C35 C36 O7 Cd2 171.4(4) . .
N1 Cd1 O7 C36 10.7(4) . .
N6 Cd1 O7 C36 -167.1(4) 5_454 .
O3 Cd1 O7 C36 -120.6(5) . .
O1 Cd1 O7 C36 98.7(4) . .
O5 Cd1 O7 C36 -75.0(4) . .
N1 Cd1 O7 Cd2 -88.01(15) . .
N6 Cd1 O7 Cd2 94.27(16) 5_454 .
O3 Cd1 O7 Cd2 140.7(4) . .
O1 Cd1 O7 Cd2 -0.02(13) . .
O5 Cd1 O7 Cd2 -173.65(12) . .
O3 Cd2 O7 C36 12.0(4) 5_554 .
O1 Cd2 O7 C36 -122.8(3) . .
O6 Cd2 O7 C36 134.6(3) 5_554 .
O8 Cd2 O7 C36 3.1(3) . .
O5 Cd2 O7 C36 81.0(3) 5_554 .
O3 Cd2 O7 Cd1 134.80(16) 5_554 .
O1 Cd2 O7 Cd1 0.02(13) . .
O6 Cd2 O7 Cd1 -102.67(14) 5_554 .
O8 Cd2 O7 Cd1 125.86(19) . .
O5 Cd2 O7 Cd1 -156.23(12) 5_554 .
C36 Cd2 O7 Cd1 122.8(3) . .
O7 C36 O8 Cd2 5.7(5) . .
C35 C36 O8 Cd2 -171.3(4) . .
O3 Cd2 O8 C36 -177.7(3) 5_554 .
O1 Cd2 O8 C36 52.1(3) . .
O6 Cd2 O8 C36 -65.4(3) 5_554 .
O7 Cd2 O8 C36 -3.1(3) . .
O5 Cd2 O8 C36 -103.7(3) 5_554 .
