#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180516 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/85/7218570.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_7218570
loop_
_publ_author_name
'Pan, Jie'
'Jiang, Fei-Long'
'Wu, Ming-Yan'
'Chen, Lian'
'Qian, Jin-Jie'
'Su, Kong-Zhao'
'Wan, Xiu-Yan'
'Hong, Mao-Chun'
_publ_section_title
;
 Five novel Zn(ii)/Cd(ii) coordination polymers based on
 bis(pyrazinyl)-triazole and varied polycarboxylates: syntheses,
 topologies and photoluminescence
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              11078
_journal_paper_doi               10.1039/C4CE01959H
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C108 H60 Cd9 N42 O30'
_chemical_formula_weight         3437.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.882(6)
_cell_angle_beta                 98.214(10)
_cell_angle_gamma                102.015(8)
_cell_formula_units_Z            1
_cell_length_a                   12.994
_cell_length_b                   16.06410(10)
_cell_length_c                   17.3404(4)
_cell_measurement_reflns_used    8679
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      2.3890
_cell_volume                     3101.4(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  Mercury
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24551
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  0.7951
_exptl_absorpt_correction_T_min  0.6450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1674
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.597
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         10526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0644P)²+2.7313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                9561
_reflns_number_total             10526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01959h2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218567--7218571.cif.
;
_cod_original_cell_volume        3101.54(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd5 Cd 0.5000 0.0000 0.0000 0.02374(9) Uani 1 2 d S
Cd4 Cd 0.71098(2) -0.077220(18) -0.081477(16) 0.02526(8) Uani 1 1 d .
Cd2 Cd 0.03689(2) -0.338411(18) 0.287524(16) 0.02463(8) Uani 1 1 d .
Cd1 Cd -0.27004(2) -0.321211(18) 0.381552(17) 0.02505(8) Uani 1 1 d .
Cd3 Cd 0.35834(2) -0.386686(18) 0.330619(16) 0.02415(8) Uani 1 1 d .
O10 O 0.5759(2) -0.3481(2) 0.2777(2) 0.0460(8) Uani 1 1 d .
O5 O 0.1182(2) -0.2547(2) 0.43322(18) 0.0393(7) Uani 1 1 d .
O11 O 0.5787(2) -0.11737(19) -0.00525(18) 0.0331(6) Uani 1 1 d .
N17 N 0.1026(2) -0.4551(2) 0.2057(2) 0.0279(7) Uani 1 1 d .
O3 O -0.3358(2) -0.93040(18) -0.01734(18) 0.0361(6) Uani 1 1 d .
O12 O 0.7517(2) -0.1008(2) 0.0435(2) 0.0441(7) Uani 1 1 d .
N5 N -0.1408(2) -0.2207(2) 0.3604(2) 0.0277(7) Uani 1 1 d .
O7 O 0.5765(2) -0.1065(2) 0.80444(18) 0.0433(7) Uani 1 1 d .
N4 N -0.0652(2) -0.2350(2) 0.3131(2) 0.0281(7) Uani 1 1 d .
O1 O -0.0877(2) -0.43113(19) 0.32684(18) 0.0380(7) Uani 1 1 d .
N11 N -0.3970(2) -0.3526(2) 0.4536(2) 0.0260(6) Uani 1 1 d .
O4 O -0.1622(3) -0.9143(2) 0.0232(2) 0.0488(8) Uani 1 1 d .
O13 O 0.8152(3) -0.0900(2) -0.1759(2) 0.0460(7) Uani 1 1 d .
O8 O 0.4352(2) -0.0727(2) 0.85797(18) 0.0479(8) Uani 1 1 d .
N10 N -0.5068(2) -0.3765(2) 0.4373(2) 0.0259(6) Uani 1 1 d .
N18 N 0.0900(2) -0.6013(2) 0.1012(2) 0.0287(7) Uani 1 1 d .
N12 N -0.4429(2) -0.3723(2) 0.5666(2) 0.0307(7) Uani 1 1 d .
O2 O -0.2687(3) -0.4658(2) 0.2937(2) 0.0470(8) Uani 1 1 d .
N19 N 0.1919(2) -0.4776(2) 0.2302(2) 0.0286(7) Uani 1 1 d .
N8 N -0.7187(2) -0.4323(2) 0.4368(2) 0.0322(7) Uani 1 1 d .
N13 N -0.1794(3) -0.3129(2) 0.5202(2) 0.0343(7) Uani 1 1 d .
N1 N 0.1184(3) -0.2081(2) 0.2548(2) 0.0333(7) Uani 1 1 d .
C26 C 0.1823(3) -0.5645(2) 0.1670(2) 0.0262(8) Uani 1 1 d .
N15 N -0.0914(3) -0.4519(3) 0.1246(2) 0.0396(8) Uani 1 1 d .
C14 C -0.6445(3) -0.4111(3) 0.5092(3) 0.0290(8) Uani 1 1 d .
C15 C -0.5310(3) -0.3875(3) 0.5055(2) 0.0256(7) Uani 1 1 d .
C25 C 0.0444(3) -0.5302(3) 0.1291(2) 0.0272(8) Uani 1 1 d .
O6 O 0.2611(2) -0.27664(19) 0.38044(17) 0.0359(6) Uani 1 1 d .
C39 C 0.2186(3) -0.2457(2) 0.4435(2) 0.0276(8) Uani 1 1 d .
C16 C -0.3624(3) -0.3510(3) 0.5311(2) 0.0265(8) Uani 1 1 d .
C40 C 0.2883(3) -0.1997(3) 0.5364(2) 0.0268(8) Uani 1 1 d .
C17 C -0.2455(3) -0.3274(3) 0.5688(2) 0.0305(8) Uani 1 1 d .
C24 C -0.0597(3) -0.5292(3) 0.0832(3) 0.0311(8) Uani 1 1 d .
N20 N 0.3631(3) -0.5509(2) 0.2316(2) 0.0319(7) Uani 1 1 d .
N3 N -0.0598(3) -0.0796(2) 0.3658(3) 0.0398(8) Uani 1 1 d .
C28 C 0.2492(3) -0.7092(3) 0.1316(3) 0.0311(8) Uani 1 1 d .
H28 H 0.1823 -0.7490 0.0919 0.037 Uiso 1 1 calc R
C32 C -0.1954(3) -0.5899(3) 0.2205(2) 0.0293(8) Uani 1 1 d .
C37 C -0.1110(3) -0.6304(3) 0.2198(3) 0.0319(8) Uani 1 1 d .
H37 H -0.0441 -0.5939 0.2608 0.038 Uiso 1 1 calc R
N6 N -0.2745(3) -0.1498(2) 0.4595(3) 0.0419(9) Uani 1 1 d .
N14 N -0.0986(3) -0.3026(3) 0.6834(3) 0.0526(10) Uani 1 1 d .
C42 C 0.4623(3) -0.1477(3) 0.6375(2) 0.0346(9) Uani 1 1 d .
H42 H 0.5374 -0.1361 0.6480 0.042 Uiso 1 1 calc R
C27 C 0.2665(3) -0.6103(2) 0.1750(2) 0.0257(7) Uani 1 1 d .
C41 C 0.3992(3) -0.1811(3) 0.5528(2) 0.0326(9) Uani 1 1 d .
H41 H 0.4323 -0.1910 0.5069 0.039 Uiso 1 1 calc R
C31 C -0.1811(3) -0.4876(3) 0.2853(2) 0.0309(8) Uani 1 1 d .
C6 C -0.1349(3) -0.1281(3) 0.3897(3) 0.0326(9) Uani 1 1 d .
C11 C -0.8226(3) -0.4478(3) 0.4411(3) 0.0455(11) Uani 1 1 d .
H11 H -0.8770 -0.4628 0.3921 0.055 Uiso 1 1 calc R
C5 C -0.0188(3) -0.1495(3) 0.3185(3) 0.0316(8) Uani 1 1 d .
C4 C 0.0720(3) -0.1367(3) 0.2804(3) 0.0361(9) Uani 1 1 d .
C33 C -0.2940(3) -0.6447(3) 0.1587(3) 0.0402(10) Uani 1 1 d .
H33 H -0.3510 -0.6181 0.1579 0.048 Uiso 1 1 calc R
N2 N 0.1971(4) -0.0438(3) 0.2381(3) 0.0613(12) Uani 1 1 d .
C18 C -0.2042(3) -0.3218(3) 0.6495(3) 0.0427(10) Uani 1 1 d .
H18 H -0.2527 -0.3319 0.6815 0.051 Uiso 1 1 calc R
C7 C -0.2065(3) -0.0883(3) 0.4443(3) 0.0359(9) Uani 1 1 d .
C45 C 0.2407(3) -0.1794(4) 0.6060(3) 0.0475(12) Uani 1 1 d .
H45 H 0.1659 -0.1892 0.5959 0.057 Uiso 1 1 calc R
C30 C 0.4411(3) -0.5903(3) 0.2420(3) 0.0397(10) Uani 1 1 d .
H30 H 0.5096 -0.5507 0.2787 0.048 Uiso 1 1 calc R
N9 N -0.7782(4) -0.4238(4) 0.5874(3) 0.0659(13) Uani 1 1 d .
C44 C 0.3038(3) -0.1444(4) 0.6908(3) 0.0475(12) Uani 1 1 d .
H44 H 0.2716 -0.1297 0.7375 0.057 Uiso 1 1 calc R
N16 N -0.2134(3) -0.6024(4) -0.0406(3) 0.0647(13) Uani 1 1 d .
C10 C -0.3413(4) -0.1166(3) 0.5084(4) 0.0552(13) Uani 1 1 d .
H10 H -0.3896 -0.1580 0.5206 0.066 Uiso 1 1 calc R
C13 C -0.6746(4) -0.4088(4) 0.5838(3) 0.0478(11) Uani 1 1 d .
H13 H -0.6211 -0.3965 0.6322 0.057 Uiso 1 1 calc R
C23 C -0.1202(4) -0.6033(3) 0.0017(3) 0.0483(11) Uani 1 1 d .
H23 H -0.0947 -0.6558 -0.0245 0.058 Uiso 1 1 calc R
C20 C -0.0720(3) -0.2938(4) 0.5531(3) 0.0482(11) Uani 1 1 d .
H20 H -0.0233 -0.2841 0.5210 0.058 Uiso 1 1 calc R
C19 C -0.0338(4) -0.2884(4) 0.6340(3) 0.0556(13) Uani 1 1 d .
H19 H 0.0409 -0.2740 0.6553 0.067 Uiso 1 1 calc R
C12 C -0.8506(4) -0.4421(4) 0.5160(4) 0.0622(15) Uani 1 1 d .
H12 H -0.9235 -0.4514 0.5167 0.075 Uiso 1 1 calc R
C1 C 0.2041(4) -0.1964(3) 0.2223(3) 0.0453(11) Uani 1 1 d .
H1 H 0.2386 -0.2440 0.2051 0.054 Uiso 1 1 calc R
C21 C -0.1846(4) -0.4507(4) 0.0821(4) 0.0585(14) Uani 1 1 d .
H21 H -0.2101 -0.3983 0.1085 0.070 Uiso 1 1 calc R
C3 C 0.1122(4) -0.0553(4) 0.2716(4) 0.0505(12) Uani 1 1 d .
H3 H 0.0788 -0.0069 0.2896 0.061 Uiso 1 1 calc R
C2 C 0.2425(4) -0.1147(4) 0.2135(4) 0.0600(14) Uani 1 1 d .
H2 H 0.3018 -0.1091 0.1897 0.072 Uiso 1 1 calc R
N21 N 0.3264(3) -0.7480(2) 0.1458(2) 0.0311(7) Uani 1 1 d .
C35 C -0.2239(3) -0.7787(3) 0.0976(3) 0.0293(8) Uani 1 1 d .
C36 C -0.1245(3) -0.7236(3) 0.1595(3) 0.0321(8) Uani 1 1 d .
H36 H -0.0672 -0.7499 0.1602 0.039 Uiso 1 1 calc R
C34 C -0.3085(3) -0.7386(3) 0.0983(3) 0.0412(10) Uani 1 1 d .
H34 H -0.3757 -0.7752 0.0578 0.049 Uiso 1 1 calc R
C29 C 0.4227(3) -0.6882(3) 0.1997(3) 0.0391(10) Uani 1 1 d .
H29 H 0.4789 -0.7132 0.2091 0.047 Uiso 1 1 calc R
N7 N -0.2711(4) 0.0411(3) 0.5270(3) 0.0628(12) Uani 1 1 d .
C8 C -0.2052(4) 0.0074(3) 0.4793(4) 0.0521(13) Uani 1 1 d .
H8 H -0.1555 0.0494 0.4685 0.063 Uiso 1 1 calc R
C9 C -0.3402(4) -0.0220(4) 0.5409(4) 0.0588(14) Uani 1 1 d .
H9 H -0.3890 -0.0014 0.5736 0.071 Uiso 1 1 calc R
C22 C -0.2446(4) -0.5240(4) 0.0007(4) 0.0672(16) Uani 1 1 d .
H22 H -0.3086 -0.5191 -0.0264 0.081 Uiso 1 1 calc R
C43 C 0.4140(3) -0.1316(3) 0.7057(2) 0.0294(8) Uani 1 1 d .
C46 C 0.4825(3) -0.1007(3) 0.7974(2) 0.0304(8) Uani 1 1 d .
C38 C -0.2407(3) -0.8801(3) 0.0314(3) 0.0315(8) Uani 1 1 d .
C54 C 0.6549(3) -0.1226(3) 0.0462(3) 0.0310(8) Uani 1 1 d .
C51 C 0.6242(3) -0.1628(3) 0.1063(3) 0.0329(9) Uani 1 1 d .
C50 C 0.6921(4) -0.2026(4) 0.1387(3) 0.0456(11) Uani 1 1 d .
H50 H 0.7606 -0.1990 0.1279 0.055 Uiso 1 1 calc R
C49 C 0.6585(4) -0.2480(4) 0.1875(3) 0.0460(11) Uani 1 1 d .
H49 H 0.7043 -0.2756 0.2084 0.055 Uiso 1 1 calc R
C52 C 0.5236(4) -0.1665(4) 0.1248(4) 0.0555(14) Uani 1 1 d .
H52 H 0.4773 -0.1397 0.1035 0.067 Uiso 1 1 calc R
C53 C 0.4924(4) -0.2100(4) 0.1747(4) 0.0598(15) Uani 1 1 d .
H53 H 0.4256 -0.2108 0.1883 0.072 Uiso 1 1 calc R
C48 C 0.5589(3) -0.2526(3) 0.2050(3) 0.0353(9) Uani 1 1 d .
O9 O 0.4274(3) -0.3027(3) 0.2697(3) 0.0629(11) Uani 1 1 d .
C47 C 0.5197(3) -0.3046(3) 0.2552(3) 0.0354(9) Uani 1 1 d .
O15 O 0.0032(6) -0.8029(5) -0.0420(5) 0.171(3) Uani 1 1 d .
O14 O 1.0310(5) -0.0254(9) -0.1338(7) 0.225(5) 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
O8 Cd5 O8 180.00(8) 2_656 1_554
O8 Cd5 O11 88.08(11) 2_656 .
O8 Cd5 O11 91.92(11) 1_554 .
O8 Cd5 O11 91.92(11) 2_656 2_655
O8 Cd5 O11 88.08(11) 1_554 2_655
O11 Cd5 O11 180.00(18) . 2_655
O8 Cd5 O3 90.90(11) 2_656 1_665
O8 Cd5 O3 89.10(11) 1_554 1_665
O11 Cd5 O3 83.80(10) . 1_665
O11 Cd5 O3 96.20(10) 2_655 1_665
O8 Cd5 O3 89.10(11) 2_656 2_545
O8 Cd5 O3 90.90(11) 1_554 2_545
O11 Cd5 O3 96.20(10) . 2_545
O11 Cd5 O3 83.80(10) 2_655 2_545
O3 Cd5 O3 180.00(14) 1_665 2_545
O8 Cd5 Cd4 104.44(8) 2_656 .
O8 Cd5 Cd4 75.56(8) 1_554 .
O11 Cd5 Cd4 44.75(7) . .
O11 Cd5 Cd4 135.25(7) 2_655 .
O3 Cd5 Cd4 43.38(7) 1_665 .
O3 Cd5 Cd4 136.62(7) 2_545 .
O8 Cd5 Cd4 75.56(8) 2_656 2_655
O8 Cd5 Cd4 104.44(8) 1_554 2_655
O11 Cd5 Cd4 135.25(7) . 2_655
O11 Cd5 Cd4 44.75(7) 2_655 2_655
O3 Cd5 Cd4 136.62(7) 1_665 2_655
O3 Cd5 Cd4 43.38(7) 2_545 2_655
Cd4 Cd5 Cd4 180.000(4) . 2_655
O13 Cd4 O7 84.26(12) . 1_554
O13 Cd4 O12 124.47(11) . .
O7 Cd4 O12 144.28(11) 1_554 .
O13 Cd4 O3 117.18(10) . 1_665
O7 Cd4 O3 81.05(10) 1_554 1_665
O12 Cd4 O3 100.01(11) . 1_665
O13 Cd4 N21 83.88(11) . 2_645
O7 Cd4 N21 86.53(11) 1_554 2_645
O12 Cd4 N21 77.22(11) . 2_645
O3 Cd4 N21 154.01(10) 1_665 2_645
O13 Cd4 O11 162.28(10) . .
O7 Cd4 O11 91.46(10) 1_554 .
O12 Cd4 O11 54.48(9) . .
O3 Cd4 O11 78.89(9) 1_665 .
N21 Cd4 O11 78.69(10) 2_645 .
O13 Cd4 O4 89.50(11) . 1_665
O7 Cd4 O4 123.91(11) 1_554 1_665
O12 Cd4 O4 81.07(11) . 1_665
O3 Cd4 O4 53.19(9) 1_665 1_665
N21 Cd4 O4 148.08(10) 2_645 1_665
O11 Cd4 O4 107.03(10) . 1_665
O13 Cd4 C54 147.49(11) . .
O7 Cd4 C54 118.14(12) 1_554 .
O12 Cd4 C54 26.88(11) . .
O3 Cd4 C54 90.83(10) 1_665 .
N21 Cd4 C54 75.01(11) 2_645 .
O11 Cd4 C54 27.66(10) . .
O4 Cd4 C54 95.47(12) 1_665 .
O13 Cd4 Cd5 149.05(8) . .
O7 Cd4 Cd5 71.51(8) 1_554 .
O12 Cd4 Cd5 85.65(8) . .
O3 Cd4 Cd5 41.56(6) 1_665 .
N21 Cd4 Cd5 112.70(8) 2_645 .
O11 Cd4 Cd5 41.29(6) . .
O4 Cd4 Cd5 88.44(7) 1_665 .
C54 Cd4 Cd5 63.38(8) . .
N17 Cd2 O5 117.36(11) . .
N17 Cd2 N4 156.21(11) . .
O5 Cd2 N4 86.04(11) . .
N17 Cd2 O1 97.53(11) . .
O5 Cd2 O1 84.90(10) . .
N4 Cd2 O1 88.30(11) . .
N17 Cd2 N1 101.35(11) . .
O5 Cd2 N1 94.72(11) . .
N4 Cd2 N1 70.60(11) . .
O1 Cd2 N1 158.86(11) . .
N17 Cd2 N15 66.76(10) . .
O5 Cd2 N15 168.92(11) . .
N4 Cd2 N15 91.07(11) . .
O1 Cd2 N15 84.32(11) . .
N1 Cd2 N15 94.40(11) . .
O2 Cd1 N5 105.46(12) . .
O2 Cd1 N11 101.72(12) . .
N5 Cd1 N11 152.62(11) . .
O2 Cd1 O10 86.84(12) . 1_455
N5 Cd1 O10 101.99(11) . 1_455
N11 Cd1 O10 82.61(10) . 1_455
O2 Cd1 N13 97.50(12) . .
N5 Cd1 N13 103.08(11) . .
N11 Cd1 N13 69.76(10) . .
O10 Cd1 N13 152.35(11) 1_455 .
O2 Cd1 N6 170.00(13) . .
N5 Cd1 N6 68.52(11) . .
N11 Cd1 N6 85.01(11) . .
O10 Cd1 N6 86.71(12) 1_455 .
N13 Cd1 N6 91.76(13) . .
O9 Cd3 N10 109.24(13) . 1_655
O9 Cd3 N19 101.01(14) . .
N10 Cd3 N19 146.29(11) 1_655 .
O9 Cd3 O6 85.94(12) . .
N10 Cd3 O6 114.97(10) 1_655 .
N19 Cd3 O6 81.03(10) . .
O9 Cd3 N20 102.65(14) . .
N10 Cd3 N20 89.53(11) 1_655 .
N19 Cd3 N20 69.22(10) . .
O6 Cd3 N20 150.04(10) . .
O9 Cd3 N8 161.96(14) . 1_655
N10 Cd3 N8 68.73(10) 1_655 1_655
N19 Cd3 N8 86.91(11) . 1_655
O6 Cd3 N8 79.26(10) . 1_655
N20 Cd3 N8 95.30(11) . 1_655
C47 O10 Cd1 141.4(3) . 1_655
C39 O5 Cd2 107.9(2) . .
C54 O11 Cd5 135.2(2) . .
C54 O11 Cd4 89.1(2) . .
Cd5 O11 Cd4 93.97(9) . .
C25 N17 N19 105.9(3) . .
C25 N17 Cd2 123.7(2) . .
N19 N17 Cd2 128.5(2) . .
C38 O3 Cd5 136.8(3) . 1_445
C38 O3 Cd4 94.8(2) . 1_445
Cd5 O3 Cd4 95.06(9) 1_445 1_445
C54 O12 Cd4 94.2(2) . .
C6 N5 N4 105.4(3) . .
C6 N5 Cd1 121.3(2) . .
N4 N5 Cd1 133.0(2) . .
C46 O7 Cd4 133.7(3) . 1_556
C5 N4 N5 105.5(3) . .
C5 N4 Cd2 116.4(2) . .
N5 N4 Cd2 131.5(2) . .
C31 O1 Cd2 130.7(2) . .
C16 N11 N10 105.2(3) . .
C16 N11 Cd1 118.8(2) . .
N10 N11 Cd1 136.0(2) . .
C38 O4 Cd4 90.7(2) . 1_445
C46 O8 Cd5 130.4(3) . 1_556
C15 N10 N11 106.1(3) . .
C15 N10 Cd3 120.0(2) . 1_455
N11 N10 Cd3 133.7(2) . 1_455
C25 N18 C26 101.2(3) . .
C16 N12 C15 101.1(3) . .
C31 O2 Cd1 122.5(3) . .
C26 N19 N17 106.0(3) . .
C26 N19 Cd3 119.0(2) . .
N17 N19 Cd3 132.9(2) . .
C14 N8 C11 116.4(4) . .
C14 N8 Cd3 114.0(2) . 1_455
C11 N8 Cd3 126.5(3) . 1_455
C17 N13 C20 117.0(4) . .
C17 N13 Cd1 115.3(2) . .
C20 N13 Cd1 127.7(3) . .
C1 N1 C4 117.6(4) . .
C1 N1 Cd2 129.4(3) . .
C4 N1 Cd2 112.8(2) . .
N19 C26 N18 113.2(3) . .
N19 C26 C27 119.4(3) . .
N18 C26 C27 127.4(3) . .
C24 N15 C21 115.6(4) . .
C24 N15 Cd2 111.4(2) . .
C21 N15 Cd2 132.5(3) . .
N8 C14 C13 121.4(4) . .
N8 C14 C15 115.6(3) . .
C13 C14 C15 122.9(4) . .
N10 C15 N12 113.6(3) . .
N10 C15 C14 119.8(3) . .
N12 C15 C14 126.6(3) . .
N17 C25 N18 113.7(3) . .
N17 C25 C24 120.1(3) . .
N18 C25 C24 126.2(3) . .
C39 O6 Cd3 136.6(2) . .
O6 C39 O5 123.1(3) . .
O6 C39 C40 119.5(3) . .
O5 C39 C40 117.4(3) . .
N11 C16 N12 114.0(3) . .
N11 C16 C17 119.5(3) . .
N12 C16 C17 126.4(3) . .
C41 C40 C45 119.1(3) . .
C41 C40 C39 120.5(3) . .
C45 C40 C39 120.3(3) . .
N13 C17 C18 121.0(4) . .
N13 C17 C16 116.5(3) . .
C18 C17 C16 122.5(4) . .
N15 C24 C23 121.9(4) . .
N15 C24 C25 116.0(3) . .
C23 C24 C25 122.1(4) . .
C30 N20 C27 117.4(3) . .
C30 N20 Cd3 126.7(3) . .
C27 N20 Cd3 114.1(2) . .
C6 N3 C5 101.0(3) . .
N21 C28 C27 121.3(3) . .
N21 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C33 C32 C37 118.9(3) . .
C33 C32 C31 119.6(4) . .
C37 C32 C31 121.5(3) . .
C36 C37 C32 121.0(3) . .
C36 C37 H37 119.5 . .
C32 C37 H37 119.5 . .
C7 N6 C10 117.5(4) . .
C7 N6 Cd1 114.6(3) . .
C10 N6 Cd1 127.8(3) . .
C18 N14 C19 115.1(4) . .
C43 C42 C41 120.0(4) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
N20 C27 C28 120.6(3) . .
N20 C27 C26 115.7(3) . .
C28 C27 C26 123.7(3) . .
C40 C41 C42 120.5(4) . .
C40 C41 H41 119.8 . .
C42 C41 H41 119.8 . .
O1 C31 O2 124.7(4) . .
O1 C31 C32 119.9(4) . .
O2 C31 C32 115.4(3) . .
N5 C6 N3 114.3(3) . .
N5 C6 C7 119.5(3) . .
N3 C6 C7 126.2(3) . .
N8 C11 C12 121.6(4) . .
N8 C11 H11 119.2 . .
C12 C11 H11 119.2 . .
N4 C5 N3 113.8(3) . .
N4 C5 C4 120.4(3) . .
N3 C5 C4 125.6(3) . .
N1 C4 C3 120.3(4) . .
N1 C4 C5 116.7(3) . .
C3 C4 C5 123.0(4) . .
C34 C33 C32 120.5(4) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C2 N2 C3 116.8(4) . .
N14 C18 C17 123.1(4) . .
N14 C18 H18 118.4 . .
C17 C18 H18 118.4 . .
N6 C7 C8 120.4(4) . .
N6 C7 C6 115.7(3) . .
C8 C7 C6 123.9(4) . .
C40 C45 C44 120.4(4) . .
C40 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
N20 C30 C29 121.6(4) . .
N20 C30 H30 119.2 . .
C29 C30 H30 119.2 . .
C12 N9 C13 116.3(4) . .
C43 C44 C45 119.9(4) . .
C43 C44 H44 120.1 . .
C45 C44 H44 120.1 . .
C23 N16 C22 115.5(4) . .
N6 C10 C9 121.1(4) . .
N6 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
N9 C13 C14 121.6(4) . .
N9 C13 H13 119.2 . .
C14 C13 H13 119.2 . .
N16 C23 C24 122.5(4) . .
N16 C23 H23 118.7 . .
C24 C23 H23 118.7 . .
N13 C20 C19 120.4(4) . .
N13 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
N14 C19 C20 123.4(4) . .
N14 C19 H19 118.3 . .
C20 C19 H19 118.3 . .
N9 C12 C11 122.7(5) . .
N9 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
N1 C1 C2 121.2(4) . .
N1 C1 H1 119.4 . .
C2 C1 H1 119.4 . .
N15 C21 C22 122.6(5) . .
N15 C21 H21 118.7 . .
C22 C21 H21 118.7 . .
N2 C3 C4 122.2(4) . .
N2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
N2 C2 C1 121.8(4) . .
N2 C2 H2 119.1 . .
C1 C2 H2 119.1 . .
C29 N21 C28 117.4(3) . .
C29 N21 Cd4 121.4(3) . 2_645
C28 N21 Cd4 121.1(2) . 2_645
C34 C35 C36 119.1(3) . .
C34 C35 C38 119.8(3) . .
C36 C35 C38 121.1(3) . .
C37 C36 C35 120.0(4) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C33 C34 C35 120.5(4) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
N21 C29 C30 121.6(4) . .
N21 C29 H29 119.2 . .
C30 C29 H29 119.2 . .
C8 N7 C9 116.1(4) . .
N7 C8 C7 122.8(4) . .
N7 C8 H8 118.6 . .
C7 C8 H8 118.6 . .
N7 C9 C10 122.0(4) . .
N7 C9 H9 119.0 . .
C10 C9 H9 119.0 . .
N16 C22 C21 121.8(4) . .
N16 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C44 C43 C42 119.9(3) . .
C44 C43 C46 120.3(4) . .
C42 C43 C46 119.8(3) . .
O7 C46 O8 127.3(4) . .
O7 C46 C43 117.6(3) . .
O8 C46 C43 115.1(3) . .
O4 C38 O3 120.7(4) . .
O4 C38 C35 120.7(3) . .
O3 C38 C35 118.5(3) . .
O12 C54 O11 121.9(3) . .
O12 C54 C51 120.0(3) . .
O11 C54 C51 118.0(3) . .
O12 C54 Cd4 58.9(2) . .
O11 C54 Cd4 63.23(19) . .
C51 C54 Cd4 171.1(3) . .
C50 C51 C52 119.3(4) . .
C50 C51 C54 120.5(4) . .
C52 C51 C54 120.1(3) . .
C51 C50 C49 120.1(4) . .
C51 C50 H50 119.9 . .
C49 C50 H50 119.9 . .
C48 C49 C50 120.6(4) . .
C48 C49 H49 119.7 . .
C50 C49 H49 119.7 . .
C53 C52 C51 120.0(4) . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C48 120.9(4) . .
C52 C53 H53 119.6 . .
C48 C53 H53 119.6 . .
C49 C48 C53 119.2(4) . .
C49 C48 C47 121.2(3) . .
C53 C48 C47 119.6(4) . .
C47 O9 Cd3 118.5(3) . .
O10 C47 O9 123.7(4) . .
O10 C47 C48 120.0(4) . .
O9 C47 C48 116.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd5 O8 2.172(3) 2_656
Cd5 O8 2.172(3) 1_554
Cd5 O11 2.301(2) .
Cd5 O11 2.301(2) 2_655
Cd5 O3 2.317(3) 1_665
Cd5 O3 2.317(3) 2_545
Cd5 Cd4 3.4784(4) .
Cd5 Cd4 3.4784(4) 2_655
Cd4 O13 2.241(3) .
Cd4 O7 2.253(3) 1_554
Cd4 O12 2.360(3) .
Cd4 O3 2.398(3) 1_665
Cd4 N21 2.451(3) 2_645
Cd4 O11 2.455(3) .
Cd4 O4 2.493(3) 1_665
Cd4 C54 2.749(4) .
Cd2 N17 2.243(3) .
Cd2 O5 2.257(3) .
Cd2 N4 2.277(3) .
Cd2 O1 2.339(3) .
Cd2 N1 2.465(3) .
Cd2 N15 2.672(4) .
Cd1 O2 2.183(3) .
Cd1 N5 2.260(3) .
Cd1 N11 2.304(3) .
Cd1 O10 2.322(3) 1_455
Cd1 N13 2.457(3) .
Cd1 N6 2.523(3) .
Cd3 O9 2.170(3) .
Cd3 N10 2.284(3) 1_655
Cd3 N19 2.305(3) .
Cd3 O6 2.329(3) .
Cd3 N20 2.489(3) .
Cd3 N8 2.507(3) 1_655
O10 C47 1.239(5) .
O10 Cd1 2.322(3) 1_655
O5 C39 1.260(5) .
O11 C54 1.276(5) .
N17 C25 1.333(5) .
N17 N19 1.349(4) .
O3 C38 1.267(5) .
O3 Cd5 2.317(3) 1_445
O3 Cd4 2.398(3) 1_445
O12 C54 1.246(5) .
N5 C6 1.334(5) .
N5 N4 1.363(4) .
O7 C46 1.237(5) .
O7 Cd4 2.253(3) 1_556
N4 C5 1.338(5) .
O1 C31 1.248(5) .
N11 C16 1.343(4) .
N11 N10 1.353(4) .
O4 C38 1.254(5) .
O4 Cd4 2.493(3) 1_445
O8 C46 1.259(5) .
O8 Cd5 2.172(3) 1_556
N10 C15 1.338(5) .
N10 Cd3 2.284(3) 1_455
N18 C25 1.337(5) .
N18 C26 1.356(5) .
N12 C16 1.343(5) .
N12 C15 1.346(5) .
O2 C31 1.269(5) .
N19 C26 1.329(5) .
N8 C14 1.334(5) .
N8 C11 1.340(5) .
N8 Cd3 2.507(3) 1_455
N13 C17 1.338(5) .
N13 C20 1.348(5) .
N1 C1 1.332(5) .
N1 C4 1.346(5) .
C26 C27 1.461(5) .
N15 C24 1.332(5) .
N15 C21 1.333(6) .
C14 C13 1.392(6) .
C14 C15 1.462(5) .
C25 C24 1.475(5) .
O6 C39 1.256(5) .
C39 C40 1.504(5) .
C16 C17 1.465(5) .
C40 C41 1.371(5) .
C40 C45 1.382(6) .
C17 C18 1.384(5) .
C24 C23 1.381(6) .
N20 C30 1.330(5) .
N20 C27 1.346(5) .
N3 C6 1.343(5) .
N3 C5 1.347(5) .
C28 N21 1.332(5) .
C28 C27 1.392(5) .
C28 H28 0.9300 .
C32 C33 1.381(6) .
C32 C37 1.386(5) .
C32 C31 1.503(5) .
C37 C36 1.373(5) .
C37 H37 0.9300 .
N6 C7 1.324(5) .
N6 C10 1.334(6) .
N14 C18 1.329(5) .
N14 C19 1.336(6) .
C42 C43 1.373(5) .
C42 C41 1.387(5) .
C42 H42 0.9300 .
C41 H41 0.9300 .
C6 C7 1.470(6) .
C11 C12 1.369(7) .
C11 H11 0.9300 .
C5 C4 1.452(6) .
C4 C3 1.383(6) .
C33 C34 1.379(6) .
C33 H33 0.9300 .
N2 C2 1.331(7) .
N2 C3 1.333(6) .
C18 H18 0.9300 .
C7 C8 1.390(6) .
C45 C44 1.385(6) .
C45 H45 0.9300 .
C30 C29 1.375(6) .
C30 H30 0.9300 .
N9 C12 1.324(7) .
N9 C13 1.333(6) .
C44 C43 1.372(6) .
C44 H44 0.9300 .
N16 C23 1.330(6) .
N16 C22 1.341(7) .
C10 C9 1.377(7) .
C10 H10 0.9300 .
C13 H13 0.9300 .
C23 H23 0.9300 .
C20 C19 1.381(6) .
C20 H20 0.9300 .
C19 H19 0.9300 .
C12 H12 0.9300 .
C1 C2 1.383(7) .
C1 H1 0.9300 .
C21 C22 1.375(8) .
C21 H21 0.9300 .
C3 H3 0.9300 .
C2 H2 0.9300 .
N21 C29 1.331(5) .
N21 Cd4 2.451(3) 2_645
C35 C34 1.384(6) .
C35 C36 1.390(5) .
C35 C38 1.491(5) .
C36 H36 0.9300 .
C34 H34 0.9300 .
C29 H29 0.9300 .
N7 C8 1.316(6) .
N7 C9 1.334(7) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C22 H22 0.9300 .
C43 C46 1.521(5) .
C54 C51 1.497(5) .
C51 C50 1.377(5) .
C51 C52 1.385(6) .
C50 C49 1.391(6) .
C50 H50 0.9300 .
C49 C48 1.366(6) .
C49 H49 0.9300 .
C52 C53 1.377(6) .
C52 H52 0.9300 .
C53 C48 1.381(6) .
C53 H53 0.9300 .
C48 C47 1.509(5) .
O9 C47 1.264(5) .
