#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/28/4512896.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_4512896
loop_
_publ_author_name
'Hu, Jin-Song'
'Huang, Xin-Hua'
'Pan, Cheng-Ling'
'Zhang, Lei'
_publ_section_title
;
 Photochemical and Magnetic Properties of Seven New Metal--Organic
 Frameworks Constructed by Flexible Tetrapyridines and V-Shaped
 Polycarboxylate Acids
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2272
_journal_paper_doi               10.1021/acs.cgd.5b00067
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         C115H112Cd4N11O35
_chemical_formula_sum            'C115 H112 Cd4 N11 O35'
_chemical_formula_weight         2657.76
_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                 98.809(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   45.94(3)
_cell_length_b                   11.228(7)
_cell_length_c                   24.489(16)
_cell_measurement_temperature    293(2)
_cell_volume                     12483(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10928
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.752
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5348
_refine_diff_density_max         1.644
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         10928
_refine_ls_number_restraints     806
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1459P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2104
_reflns_number_gt                8290
_reflns_number_total             10928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00067_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4512895--4512901.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4512896
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 0.014219(9) 1.33746(4) 0.058934(17) 0.05100(18) Uani 1 1 d U . .
Cd2 Cd 0.216813(10) 0.63792(4) 0.079574(19) 0.06117(19) Uani 1 1 d U . .
N1 N 0.04454(11) 1.3183(5) -0.0076(2) 0.0600(12) Uani 1 1 d U . .
O2 O -0.01690(10) 1.1702(4) 0.03452(19) 0.0706(12) Uani 1 1 d U . .
N2 N 0.04220(11) 1.2162(5) 0.1231(2) 0.0635(12) Uani 1 1 d U . .
O3 O -0.02700(9) 1.3338(4) -0.01313(18) 0.0623(10) Uani 1 1 d U . .
N3 N 0.19669(11) 0.7213(5) 0.1544(2) 0.0640(12) Uani 1 1 d U A .
N4 N 0.18441(12) 0.7427(5) 0.0165(2) 0.0680(13) Uani 1 1 d U A .
O4 O -0.01968(11) 1.3887(6) 0.1091(2) 0.1005(18) Uani 1 1 d U . .
O5 O 0.03862(8) 1.5062(3) 0.09433(17) 0.0600(10) Uani 1 1 d U . .
H10B H 0.0268 1.5472 0.1175 0.072 Uiso 1 1 d R . .
H10C H 0.0420 1.5574 0.0645 0.072 Uiso 1 1 d R . .
N5 N 0.2540(3) 0.3013(10) 0.1889(5) 0.159(3) Uani 1 1 d DU . .
O6 O 0.08556(10) 0.9905(4) 0.24161(17) 0.0717(12) Uani 1 1 d U . .
N6 N -0.0159(3) 1.1379(11) 0.2156(5) 0.101(4) Uani 0.50 1 d PDU . .
O7 O 0.10109(9) 0.7930(4) 0.38679(18) 0.0690(11) Uani 1 1 d U . .
C7 C -0.1118(2) 1.0713(8) -0.0838(4) 0.124(4) Uani 1 1 d U . .
O8 O 0.14140(12) 0.9729(5) 0.3694(2) 0.0999(17) Uani 1 1 d U . .
C8 C -0.0953(2) 1.0107(8) -0.0407(4) 0.110(3) Uani 1 1 d U . .
H8A H -0.1013 0.9364 -0.0299 0.133 Uiso 1 1 calc R . .
O9 O 0.15371(10) 0.8928(4) 0.26689(18) 0.0709(11) Uani 1 1 d U . .
C9 C -0.06969(16) 1.0620(7) -0.0138(3) 0.083(2) Uani 1 1 d U . .
H9A H -0.0583 1.0217 0.0151 0.099 Uiso 1 1 calc R . .
C10 C -0.06083(14) 1.1749(5) -0.0298(3) 0.0602(15) Uani 1 1 d U . .
C11 C -0.07792(15) 1.2293(6) -0.0734(3) 0.078(2) Uani 1 1 d U . .
H11A H -0.0724 1.3037 -0.0849 0.093 Uiso 1 1 calc R . .
O12 O 0.23650(12) 0.5615(5) 0.0045(2) 0.0948(15) Uani 1 1 d U A .
H12C H 0.2491 0.5015 0.0151 0.114 Uiso 1 1 d R . .
H12A H 0.2350 0.5758 -0.0320 0.114 Uiso 1 1 d R . .
C12 C -0.10315(18) 1.1767(8) -0.1006(4) 0.104(3) Uani 1 1 d U . .
H12B H -0.1141 1.2147 -0.1307 0.124 Uiso 1 1 calc R . .
O13 O 0.25254(9) 0.8022(4) 0.08456(18) 0.0681(11) Uani 1 1 d U A .
C13 C -0.03322(12) 1.2284(5) -0.0019(2) 0.0545(12) Uani 1 1 d U . .
O14 O 0.26287(10) 0.6461(4) 0.1388(2) 0.0766(13) Uani 1 1 d U A .
C14 C 0.03447(14) 1.2584(6) -0.0539(2) 0.0655(16) Uani 1 1 d U . .
H14A H 0.0144 1.2422 -0.0613 0.079 Uiso 1 1 calc R . .
O15 O 0.37160(10) 0.9775(6) 0.2332(2) 0.0977(18) Uani 1 1 d U . .
C15 C 0.07326(15) 1.3447(6) 0.0001(3) 0.0707(18) Uani 1 1 d U . .
H15A H 0.0807 1.3901 0.0309 0.085 Uiso 1 1 calc R . .
O16 O 0.49905(10) 1.0372(4) 0.16290(19) 0.0727(12) Uani 1 1 d U . .
C16 C 0.06028(14) 1.2614(6) 0.1652(2) 0.0651(16) Uani 1 1 d U . .
H16A H 0.0628 1.3436 0.1670 0.078 Uiso 1 1 calc R . .
C17 C 0.07567(14) 1.1920(6) 0.2066(3) 0.0656(16) Uani 1 1 d U . .
H17A H 0.0882 1.2271 0.2356 0.079 Uiso 1 1 calc R . .
O17 O 0.2902(3) 0.2894(16) 0.1377(6) 0.282(7) Uani 1 1 d DU . .
C18 C 0.07215(13) 1.0715(5) 0.2043(3) 0.0631(15) Uani 1 1 d U . .
O18 O -0.0177(3) 0.9358(13) 0.2167(7) 0.149(5) Uani 0.50 1 d PDU . .
C19 C 0.05365(15) 1.0230(6) 0.1595(3) 0.0717(18) Uani 1 1 d U . .
H19A H 0.0517 0.9409 0.1555 0.086 Uiso 1 1 calc R . .
C20 C 0.03850(16) 1.0979(6) 0.1217(3) 0.0733(18) Uani 1 1 d U . .
H20A H 0.0250 1.0655 0.0935 0.088 Uiso 1 1 calc R . .
C21 C 0.10596(14) 1.0364(5) 0.2862(2) 0.0615(14) Uani 1 1 d U . .
H21A H 0.0964 1.0942 0.3069 0.074 Uiso 1 1 calc R . .
H21B H 0.1222 1.0751 0.2723 0.074 Uiso 1 1 calc R . .
C22 C 0.11713(13) 0.9305(6) 0.3230(2) 0.0605(13) Uani 1 1 d U . .
C23 C 0.09107(14) 0.8791(6) 0.3453(3) 0.0642(15) Uani 1 1 d U . .
H23A H 0.0805 0.9421 0.3609 0.077 Uiso 1 1 calc R . .
H23B H 0.0778 0.8418 0.3156 0.077 Uiso 1 1 calc R . .
C24 C 0.08134(13) 0.7560(5) 0.4195(2) 0.0564(13) Uani 1 1 d U . .
C25 C 0.09240(15) 0.6903(7) 0.4660(3) 0.0748(18) Uani 1 1 d U . .
H25A H 0.1123 0.6707 0.4737 0.112 Uiso 1 1 calc R . .
C26 C 0.05172(14) 0.7806(6) 0.4090(3) 0.0673(16) Uani 1 1 d U . .
H26A H 0.0436 0.8225 0.3775 0.101 Uiso 1 1 calc R . .
C59 C 0.12930(10) 1.0688(5) 0.39864(19) 0.0461(11) Uani 1 1 d U . .
C27 C 0.14823(12) 1.1267(6) 0.4372(2) 0.0571(13) Uani 1 1 d U . .
C28 C 0.13718(15) 1.2162(7) 0.4652(3) 0.083(2) Uani 1 1 d U . .
H28A H 0.1172 1.2351 0.4579 0.124 Uiso 1 1 calc R . .
C29 C 0.17778(13) 1.0998(6) 0.4490(2) 0.0617(15) Uani 1 1 d U . .
H29A H 0.1859 1.0388 0.4306 0.093 Uiso 1 1 calc R . .
C30 C 0.13098(14) 0.8366(5) 0.2903(3) 0.0625(15) Uani 1 1 d U . .
H30A H 0.1390 0.7722 0.3144 0.075 Uiso 1 1 calc R . .
H30B H 0.1163 0.8040 0.2615 0.075 Uiso 1 1 calc R . .
C31 C 0.16786(14) 0.8305(5) 0.2309(2) 0.0581(14) Uani 1 1 d U . .
C32 C 0.18782(15) 0.8925(7) 0.2063(3) 0.0721(17) Uani 1 1 d U A .
H32A H 0.1919 0.9720 0.2150 0.087 Uiso 1 1 calc R . .
C33 C 0.20167(16) 0.8341(6) 0.1682(3) 0.0753(18) Uani 1 1 d U . .
H33A H 0.2153 0.8761 0.1512 0.090 Uiso 1 1 calc R A .
C34 C 0.17733(14) 0.6624(5) 0.1797(3) 0.0634(15) Uani 1 1 d U . .
H34A H 0.1739 0.5827 0.1707 0.076 Uiso 1 1 calc R A .
C35 C 0.16244(14) 0.7110(6) 0.2175(2) 0.0609(14) Uani 1 1 d U A .
H35A H 0.1491 0.6665 0.2340 0.073 Uiso 1 1 calc R . .
C36 C 0.15577(15) 0.7211(7) 0.0044(3) 0.084(2) Uani 1 1 d U . .
H36A H 0.1478 0.6604 0.0234 0.101 Uiso 1 1 calc R A .
C37 C 0.19482(14) 0.8337(6) -0.0109(3) 0.0645(16) Uani 1 1 d U . .
H37A H 0.2147 0.8528 -0.0021 0.077 Uiso 1 1 calc R A .
C39 C 0.26866(13) 0.7479(6) 0.1225(3) 0.0604(13) Uani 1 1 d U A .
C40 C 0.29633(13) 0.8078(6) 0.1517(3) 0.0597(14) Uani 1 1 d U . .
C41 C 0.30368(17) 0.9207(7) 0.1365(3) 0.086(2) Uani 1 1 d U A .
H41A H 0.2919 0.9591 0.1076 0.104 Uiso 1 1 calc R . .
C42 C 0.32823(19) 0.9772(8) 0.1636(4) 0.098(2) Uani 1 1 d U . .
H42A H 0.3326 1.0547 0.1543 0.118 Uiso 1 1 calc R A .
C43 C 0.34587(14) 0.9191(8) 0.2037(3) 0.0780(19) Uani 1 1 d U A .
C44 C 0.33887(16) 0.8090(8) 0.2204(4) 0.090(2) Uani 1 1 d U . .
H44A H 0.3504 0.7719 0.2501 0.108 Uiso 1 1 calc R A .
C45 C 0.31479(16) 0.7544(7) 0.1927(3) 0.082(2) Uani 1 1 d U A .
H45A H 0.3108 0.6767 0.2023 0.099 Uiso 1 1 calc R . .
C46 C 0.39712(13) 0.9753(6) 0.2078(3) 0.0696(17) Uani 1 1 d U . .
C47 C 0.39937(14) 0.9134(8) 0.1607(3) 0.084(2) Uani 1 1 d U . .
H47A H 0.3834 0.8701 0.1431 0.101 Uiso 1 1 calc R . .
C48 C 0.42563(14) 0.9153(7) 0.1393(3) 0.079(2) Uani 1 1 d U . .
H48A H 0.4270 0.8755 0.1064 0.095 Uiso 1 1 calc R . .
C49 C 0.44990(13) 0.9761(6) 0.1664(2) 0.0597(14) Uani 1 1 d U . .
C50 C 0.44670(13) 1.0365(5) 0.2149(3) 0.0634(15) Uani 1 1 d U . .
H50A H 0.4626 1.0787 0.2338 0.076 Uiso 1 1 calc R . .
C51 C 0.42091(13) 1.0344(6) 0.2349(3) 0.0677(16) Uani 1 1 d U . .
H51A H 0.4194 1.0739 0.2677 0.081 Uiso 1 1 calc R . .
C52 C 0.47852(13) 0.9696(6) 0.1445(3) 0.0653(15) Uani 1 1 d U . .
C53 C 0.2366(3) 0.3856(15) 0.2153(6) 0.181(5) Uani 1 1 d DU . .
H53A H 0.2429 0.4652 0.2087 0.271 Uiso 1 1 calc R . .
H53B H 0.2394 0.3707 0.2544 0.271 Uiso 1 1 calc R . .
H53C H 0.2162 0.3766 0.2004 0.271 Uiso 1 1 calc R . .
C54 C 0.2507(4) 0.1801(13) 0.2070(8) 0.243(7) Uani 1 1 d DU . .
H54A H 0.2637 0.1290 0.1903 0.365 Uiso 1 1 calc R . .
H54B H 0.2307 0.1547 0.1961 0.365 Uiso 1 1 calc R . .
H54C H 0.2557 0.1761 0.2464 0.365 Uiso 1 1 calc R . .
C55 C 0.2721(3) 0.3528(15) 0.1571(6) 0.187(6) Uani 1 1 d DU . .
H55A H 0.2710 0.4341 0.1499 0.224 Uiso 1 1 calc R . .
C56 C 0.0000 1.2375(12) 0.2500 0.118(4) Uani 1 2 d SDU . .
C57 C -0.0350(3) 1.1311(14) 0.1584(6) 0.094(4) Uani 0.50 1 d PDU . .
C58 C -0.0085(3) 1.0310(12) 0.2405(7) 0.105(5) Uani 0.50 1 d PDU . .
C38 C 0.1854(3) 0.4178(15) 0.0898(8) 0.087(4) Uani 0.512(10) 1 d PDU A 1
O11 O 0.1672(3) 0.5030(10) 0.0809(5) 0.106(4) Uani 0.512(10) 1 d PDU A 1
O10 O 0.2124(3) 0.4342(11) 0.0930(5) 0.091(3) Uani 0.512(10) 1 d PDU A 1
O11' O 0.1951(3) 0.4756(10) 0.0896(5) 0.077(3) Uani 0.488(10) 1 d PU A 2
O10' O 0.2044(3) 0.3759(14) 0.0178(6) 0.131(5) Uani 0.488(10) 1 d PU A 2
C38' C 0.1923(4) 0.3902(16) 0.0619(8) 0.084(4) Uani 0.488(10) 1 d PU A 2
C3 C 0.17482(18) 0.2900(7) 0.0846(4) 0.087(2) Uani 1 1 d U . .
C6 C 0.1512(2) 0.2834(10) 0.1100(4) 0.116(3) Uani 1 1 d U A .
H6 H 0.1433 0.3511 0.1238 0.139 Uiso 1 1 calc R . .
C1 C 0.1872(3) 0.1908(10) 0.0724(6) 0.146(4) Uani 1 1 d U A .
H1 H 0.2050 0.1955 0.0592 0.175 Uiso 1 1 calc R . .
C4 C 0.1505(2) 0.0760(9) 0.0966(5) 0.121(3) Uani 1 1 d U . .
C5 C 0.1386(2) 0.1679(12) 0.1152(5) 0.132(4) Uani 1 1 d U . .
H5 H 0.1218 0.1597 0.1319 0.159 Uiso 1 1 calc R A .
C2 C 0.1754(3) 0.0805(10) 0.0780(5) 0.140(4) Uani 1 1 d U . .
H2 H 0.1848 0.0118 0.0688 0.168 Uiso 1 1 calc R A .
O1 O -0.1378(2) 1.0308(8) -0.1115(4) 0.207(4) Uani 1 1 d U . .
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
O4 Cd1 O5 85.41(17) . .
O4 Cd1 N1 166.4(2) . .
O5 Cd1 N1 91.77(17) . .
O4 Cd1 N2 98.1(2) . .
O5 Cd1 N2 92.33(16) . .
N1 Cd1 N2 95.27(19) . .
O4 Cd1 O2 84.12(19) . .
O5 Cd1 O2 169.39(16) . .
N1 Cd1 O2 98.81(18) . .
N2 Cd1 O2 87.50(16) . .
O4 Cd1 O3 82.43(19) . .
O5 Cd1 O3 125.38(14) . .
N1 Cd1 O3 88.45(17) . .
N2 Cd1 O3 142.04(16) . .
O2 Cd1 O3 54.67(14) . .
O4 Cd1 C13 81.29(18) . .
O5 Cd1 C13 151.09(16) . .
N1 Cd1 C13 95.18(18) . .
N2 Cd1 C13 114.84(18) . .
O2 Cd1 C13 27.35(15) . .
O3 Cd1 C13 27.36(15) . .
O11' Cd2 N4 104.5(4) . .
O11' Cd2 O10 23.2(3) . .
N4 Cd2 O10 122.5(3) . .
O11' Cd2 O12 91.2(3) . .
N4 Cd2 O12 87.0(2) . .
O10 Cd2 O12 78.6(4) . .
O11' Cd2 N3 90.2(3) . .
N4 Cd2 N3 91.6(2) . .
O10 Cd2 N3 103.1(4) . .
O12 Cd2 N3 178.22(19) . .
O11' Cd2 O14 110.8(4) . .
N4 Cd2 O14 144.57(17) . .
O10 Cd2 O14 92.3(3) . .
O12 Cd2 O14 94.5(2) . .
N3 Cd2 O14 85.95(18) . .
O11' Cd2 O13 165.0(4) . .
N4 Cd2 O13 90.46(17) . .
O10 Cd2 O13 143.4(3) . .
O12 Cd2 O13 88.77(17) . .
N3 Cd2 O13 90.10(17) . .
O14 Cd2 O13 54.25(15) . .
O11' Cd2 C39 137.9(4) . .
N4 Cd2 C39 117.5(2) . .
O10 Cd2 C39 118.5(3) . .
O12 Cd2 C39 92.79(19) . .
N3 Cd2 C39 86.82(18) . .
O14 Cd2 C39 27.10(17) . .
O13 Cd2 C39 27.19(17) . .
C15 N1 C14 115.9(5) . .
C15 N1 Cd1 124.7(4) . .
C14 N1 Cd1 118.5(4) . .
C13 O2 Cd1 92.2(3) . .
C16 N2 C20 117.7(5) . .
C16 N2 Cd1 121.4(4) . .
C20 N2 Cd1 120.7(4) . .
C13 O3 Cd1 92.1(3) . .
C33 N3 C34 117.2(6) . .
C33 N3 Cd2 120.3(5) . .
C34 N3 Cd2 122.0(4) . .
C36 N4 C37 116.3(6) . .
C36 N4 Cd2 125.1(4) . .
C37 N4 Cd2 118.6(4) . .
C52 O4 Cd1 134.0(4) 3_455 .
C55 N5 C54 132.8(16) . .
C55 N5 C53 113.9(12) . .
C54 N5 C53 112.9(15) . .
C18 O6 C21 116.6(5) . .
C58 N6 C56 109.6(12) . .
C58 N6 C57 115.5(12) . .
C56 N6 C57 134.5(11) . .
C58 N6 C58 24.7(9) . 2
C56 N6 C58 87.7(10) . 2
C57 N6 C58 134.5(9) . 2
C24 O7 C23 117.0(5) . .
C12 C7 O1 115.0(8) . .
C12 C7 C8 121.3(7) . .
O1 C7 C8 123.7(8) . .
C59 O8 C22 107.7(4) . .
C7 C8 C9 119.1(7) . .
C31 O9 C30 119.2(5) . .
C8 C9 C10 120.3(6) . .
C11 C10 C9 117.7(5) . .
C11 C10 C13 122.0(5) . .
C9 C10 C13 120.3(5) . .
C10 C11 C12 121.7(6) . .
C7 C12 C11 119.9(7) . .
C39 O13 Cd2 89.2(4) . .
O2 C13 O3 120.8(5) . .
O2 C13 C10 119.7(5) . .
O3 C13 C10 119.4(5) . .
O2 C13 Cd1 60.4(3) . .
O3 C13 Cd1 60.6(3) . .
C10 C13 Cd1 173.2(4) . .
C39 O14 Cd2 93.1(4) . .
N1 C14 C26 124.3(6) . 6_575
C46 O15 C43 116.4(5) . .
N1 C15 C25 124.5(6) . 6_575
N2 C16 C17 123.0(6) . .
C18 C17 C16 119.0(5) . .
C17 C18 O6 126.5(5) . .
C17 C18 C19 118.4(5) . .
O6 C18 C19 115.2(5) . .
C58 O18 C58 24.3(9) . 2
C20 C19 C18 118.8(6) . .
N2 C20 C19 123.0(6) . .
O6 C21 C22 107.0(5) . .
C23 C22 C30 110.2(5) . .
C23 C22 C21 107.3(5) . .
C30 C22 C21 110.9(5) . .
C23 C22 O8 112.3(5) . .
C30 C22 O8 106.7(5) . .
C21 C22 O8 109.5(5) . .
O7 C23 C22 109.3(5) . .
O7 C24 C26 123.8(5) . .
O7 C24 C25 116.9(5) . .
C26 C24 C25 119.3(6) . .
C15 C25 C24 117.9(6) 6_576 .
C14 C26 C24 118.0(6) 6_576 .
C27 C59 O8 116.7(4) . .
C59 C27 C28 117.3(5) . .
C59 C27 C29 123.3(6) . .
C28 C27 C29 119.3(6) . .
C27 C28 C36 119.4(6) . 6_576
C27 C29 C37 117.7(6) . 6_576
O9 C30 C22 107.4(5) . .
C32 C31 O9 116.3(6) . .
C32 C31 C35 119.6(6) . .
O9 C31 C35 124.0(6) . .
C31 C32 C33 118.0(6) . .
N3 C33 C32 123.5(6) . .
N3 C34 C35 124.3(6) . .
C34 C35 C31 117.4(6) . .
N4 C36 C28 123.4(6) . 6_575
N4 C37 C29 124.0(6) . 6_575
O14 C39 O13 123.4(6) . .
O14 C39 C40 117.2(6) . .
O13 C39 C40 119.4(6) . .
O14 C39 Cd2 59.8(3) . .
O13 C39 Cd2 63.6(3) . .
C40 C39 Cd2 174.4(4) . .
C45 C40 C41 117.2(6) . .
C45 C40 C39 122.6(6) . .
C41 C40 C39 120.2(6) . .
C42 C41 C40 120.7(7) . .
C43 C42 C41 119.3(8) . .
C42 C43 C44 121.2(6) . .
C42 C43 O15 120.1(8) . .
C44 C43 O15 118.5(7) . .
C45 C44 C43 118.4(7) . .
C40 C45 C44 122.9(8) . .
C51 C46 C47 120.1(6) . .
C51 C46 O15 115.8(6) . .
C47 C46 O15 123.9(6) . .
C46 C47 C48 119.7(6) . .
C49 C48 C47 120.5(6) . .
C48 C49 C50 117.7(6) . .
C48 C49 C52 119.4(6) . .
C50 C49 C52 122.8(5) . .
C51 C50 C49 120.9(6) . .
C50 C51 C46 121.0(6) . .
O16 C52 O4 124.2(6) . 3_545
O16 C52 C49 120.1(6) . .
O4 C52 C49 115.7(5) 3_545 .
O17 C55 N5 118.8(18) . .
N6 C56 N6 85.0(12) . 2
C58 C58 O18 118.0(12) 2 .
C58 C58 N6 112.9(11) 2 .
O18 C58 N6 119.9(15) . .
C58 C58 O18 37.7(7) 2 2
O18 C58 O18 85.0(14) . 2
N6 C58 O18 150.6(12) . 2
C58 C58 N6 42.4(7) 2 2
O18 C58 N6 160.3(13) . 2
N6 C58 N6 77.1(11) . 2
O18 C58 N6 76.1(7) 2 2
O10 C38 O11 121.6(17) . .
O10 C38 C3 116.6(13) . .
O11 C38 C3 120.5(11) . .
C38 O10 Cd2 104.1(12) . .
C38' O11' Cd2 130.7(13) . .
O11' C38' O10' 124.2(17) . .
O11' C38' C3 114.0(18) . .
O10' C38' C3 121.6(16) . .
C1 C3 C6 118.2(9) . .
C1 C3 C38 133.1(10) . .
C6 C3 C38 106.6(10) . .
C1 C3 C38' 105.8(11) . .
C6 C3 C38' 135.9(12) . .
C38 C3 C38' 32.6(8) . .
C3 C6 C5 117.5(10) . .
C3 C1 C2 124.0(11) . .
C5 C4 C2 122.7(10) . .
C5 C4 O1 112.1(13) . 5_565
C2 C4 O1 123.4(13) . 5_565
C4 C5 C6 119.6(9) . .
C4 C2 C1 117.1(11) . .
C7 O1 C4 121.6(7) . 5_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.204(5) .
Cd1 O5 2.302(4) .
Cd1 N1 2.310(5) .
Cd1 N2 2.315(5) .
Cd1 O2 2.380(4) .
Cd1 O3 2.383(4) .
Cd1 C13 2.735(6) .
Cd2 O11' 2.110(11) .
Cd2 N4 2.298(5) .
Cd2 O10 2.324(11) .
Cd2 O12 2.333(5) .
Cd2 N3 2.368(5) .
Cd2 O14 2.377(5) .
Cd2 O13 2.460(4) .
Cd2 C39 2.745(6) .
N1 C15 1.338(8) .
N1 C14 1.338(8) .
O2 C13 1.257(7) .
N2 C16 1.321(7) .
N2 C20 1.338(9) .
O3 C13 1.258(7) .
N3 C33 1.321(8) .
N3 C34 1.334(8) .
N4 C36 1.326(8) .
N4 C37 1.350(8) .
O4 C52 1.266(8) 3_455
N5 C55 1.352(10) .
N5 C54 1.445(10) .
N5 C53 1.452(10) .
O6 C18 1.367(7) .
O6 C21 1.422(7) .
N6 C58 1.365(10) .
N6 C56 1.518(9) .
N6 C57 1.537(10) .
N6 C58 1.866(19) 2
O7 C24 1.364(7) .
O7 C23 1.427(7) .
C7 C12 1.334(11) .
C7 O1 1.358(10) .
C7 C8 1.381(11) .
O8 C59 1.450(7) .
O8 C22 1.540(8) .
C8 C9 1.383(10) .
O9 C31 1.365(7) .
O9 C30 1.415(7) .
C9 C10 1.405(9) .
C10 C11 1.368(9) .
C10 C13 1.473(8) .
C11 C12 1.379(9) .
O13 C39 1.254(8) .
O14 C39 1.252(7) .
C14 C26 1.366(9) 6_575
O15 C46 1.410(8) .
O15 C43 1.444(8) .
C15 C25 1.359(9) 6_575
O16 C52 1.241(7) .
C16 C17 1.386(8) .
C17 C18 1.363(9) .
O17 C55 1.243(9) .
C18 C19 1.392(8) .
O18 C58 1.258(10) .
O18 C58 1.82(2) 2
C19 C20 1.362(9) .
C21 C22 1.533(8) .
C22 C23 1.504(8) .
C22 C30 1.521(9) .
C24 C26 1.374(8) .
C24 C25 1.386(8) .
C25 C15 1.359(9) 6_576
C26 C14 1.366(9) 6_576
C59 C27 1.349(7) .
C27 C28 1.357(9) .
C27 C29 1.378(8) .
C28 C36 1.378(9) 6_576
C29 C37 1.378(9) 6_576
C31 C32 1.364(9) .
C31 C35 1.395(8) .
C32 C33 1.373(9) .
C34 C35 1.348(9) .
C36 C28 1.378(9) 6_575
C37 C29 1.378(9) 6_575
C39 C40 1.518(8) .
C40 C45 1.350(9) .
C40 C41 1.378(10) .
C41 C42 1.373(10) .
C42 C43 1.343(11) .
C43 C44 1.356(12) .
C44 C45 1.353(10) .
C46 C51 1.362(8) .
C46 C47 1.362(9) .
C47 C48 1.388(9) .
C48 C49 1.387(8) .
C49 C50 1.396(9) .
C49 C52 1.496(9) .
C50 C51 1.349(9) .
C52 O4 1.266(8) 3_545
C56 N6 1.518(9) 2
C58 C58 0.85(3) 2
C58 O18 1.82(2) 2
C58 N6 1.866(19) 2
C38 O10 1.247(10) .
C38 O11 1.266(10) .
C38 C3 1.515(18) .
O11' C38' 1.17(2) .
O10' C38' 1.30(2) .
C38' C3 1.537(19) .
C3 C1 1.304(13) .
C3 C6 1.332(12) .
C6 C5 1.434(15) .
C1 C2 1.366(15) .
C4 C5 1.284(15) .
C4 C2 1.296(16) .
C4 O1 1.407(11) 5_565
O1 C4 1.407(11) 5_565
