#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/28/4512899.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_4512899
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_sum            'C57 H50 Cd2 N6 O12'
_chemical_formula_weight         1235.85
_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                 99.472(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.6968(19)
_cell_length_b                   18.6750(17)
_cell_length_c                   35.580(3)
_cell_measurement_temperature    293(2)
_cell_volume                     14220(2)
_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_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  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            36448
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.650
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5008.0
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         13219
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0578P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                7810
_reflns_number_total             13219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00067_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4512895--4512901.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4512899
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
C1 C 0.6929(3) 0.0249(3) -0.0211(2) 0.0707(16) Uani 1 1 d U . .
C2 C 0.7282(3) -0.0227(3) -0.04399(19) 0.0708(16) Uani 1 1 d U . .
C3 C 0.7030(3) -0.0516(4) -0.07839(19) 0.0847(19) Uani 1 1 d U . .
H3 H 0.6606 -0.0457 -0.0874 0.102 Uiso 1 1 calc R . .
C4 C 0.7392(3) -0.0895(4) -0.10008(19) 0.100(2) Uani 1 1 d U . .
H4 H 0.7212 -0.1084 -0.1235 0.120 Uiso 1 1 calc R . .
C5 C 0.8026(3) -0.0994(4) -0.0869(2) 0.0937(19) Uani 1 1 d U A .
C6 C 0.8283(3) -0.0722(3) -0.0522(2) 0.0833(18) Uani 1 1 d U . .
H6 H 0.8701 -0.0806 -0.0425 0.100 Uiso 1 1 calc R . .
C7 C 0.7919(3) -0.0321(3) -0.0315(2) 0.0828(18) Uani 1 1 d U . .
H7 H 0.8105 -0.0110 -0.0088 0.099 Uiso 1 1 calc R . .
C8 C 0.8258(4) -0.1429(6) -0.1499(3) 0.129(2) Uani 0.50 1 d PDU A 1
H8A H 0.7989 -0.1036 -0.1600 0.155 Uiso 0.50 1 calc PR A 1
H8B H 0.8642 -0.1393 -0.1604 0.155 Uiso 0.50 1 calc PR A 1
C9 C 0.7975(7) -0.2047(9) -0.1611(5) 0.133(5) Uani 0.50 1 d PDU A 1
H9A H 0.8264 -0.2436 -0.1549 0.199 Uiso 0.50 1 calc PR A 1
H9B H 0.7837 -0.2036 -0.1882 0.199 Uiso 0.50 1 calc PR A 1
H9C H 0.7622 -0.2114 -0.1484 0.199 Uiso 0.50 1 calc PR A 1
C10 C 0.8912(3) -0.1753(5) -0.0904(2) 0.101(2) Uani 1 1 d U A .
C11 C 0.9504(3) -0.1678(4) -0.0985(2) 0.105(2) Uani 1 1 d U . .
H11 H 0.9572 -0.1364 -0.1178 0.125 Uiso 1 1 calc R . .
C12 C 0.9993(3) -0.2048(4) -0.0793(2) 0.093(2) Uani 1 1 d U . .
H12 H 1.0388 -0.1983 -0.0858 0.112 Uiso 1 1 calc R . .
C13 C 0.9924(3) -0.2510(3) -0.0511(2) 0.0710(16) Uani 1 1 d U . .
C14 C 1.0454(3) -0.2913(4) -0.0296(2) 0.0769(17) Uani 1 1 d U . .
C15 C 0.9332(3) -0.2595(4) -0.0424(2) 0.092(2) Uani 1 1 d U . .
H15 H 0.9263 -0.2914 -0.0235 0.110 Uiso 1 1 calc R . .
C16 C 0.8838(3) -0.2203(4) -0.0622(2) 0.097(2) Uani 1 1 d U . .
H16 H 0.8443 -0.2255 -0.0557 0.117 Uiso 1 1 calc R . .
C17 C 1.1299(2) 0.0587(3) 0.32742(18) 0.0593(14) Uani 1 1 d U . .
C18 C 1.0850(2) 0.0251(3) 0.34917(18) 0.0639(14) Uani 1 1 d U . .
C19 C 1.0353(3) -0.0154(3) 0.33093(18) 0.0783(17) Uani 1 1 d U . .
H19 H 1.0297 -0.0203 0.3046 0.094 Uiso 1 1 calc R . .
C20 C 0.9939(3) -0.0485(3) 0.35090(19) 0.0845(18) Uani 1 1 d U . .
H20 H 0.9610 -0.0753 0.3379 0.101 Uiso 1 1 calc R . .
C21 C 1.0011(3) -0.0422(4) 0.39011(19) 0.0809(17) Uani 1 1 d U . .
C22 C 1.0499(3) -0.0021(3) 0.40858(19) 0.0839(18) Uani 1 1 d U . .
H22 H 1.0564 0.0024 0.4350 0.101 Uiso 1 1 calc R . .
C23 C 1.0891(3) 0.0315(3) 0.3874(2) 0.0815(18) Uani 1 1 d U . .
H23 H 1.1206 0.0605 0.4002 0.098 Uiso 1 1 calc R . .
C24 C 0.9588(4) -0.0687(5) 0.4495(3) 0.134(3) Uani 1 1 d U . .
H24A H 0.9163 -0.0743 0.4543 0.161 Uiso 1 1 calc R . .
H24B H 0.9723 -0.0206 0.4571 0.161 Uiso 1 1 calc R . .
C25 C 0.9984(5) -0.1193(5) 0.4726(3) 0.183(5) Uani 1 1 d U . .
H25A H 0.9821 -0.1668 0.4676 0.275 Uiso 1 1 calc R . .
H25B H 0.9994 -0.1080 0.4991 0.275 Uiso 1 1 calc R . .
H25C H 1.0399 -0.1167 0.4667 0.275 Uiso 1 1 calc R . .
C26 C 0.9165(3) -0.1280(4) 0.38883(19) 0.0788(17) Uani 1 1 d U . .
C27 C 0.8556(3) -0.1107(3) 0.37681(19) 0.0819(18) Uani 1 1 d U . .
H27 H 0.8409 -0.0661 0.3828 0.098 Uiso 1 1 calc R . .
C28 C 0.8158(3) -0.1578(3) 0.35600(17) 0.0672(15) Uani 1 1 d U . .
H28 H 0.7744 -0.1449 0.3478 0.081 Uiso 1 1 calc R . .
C29 C 0.8363(2) -0.2247(3) 0.34691(17) 0.0588(14) Uani 1 1 d U . .
C30 C 0.7930(3) -0.2746(3) 0.32398(18) 0.0624(14) Uani 1 1 d U . .
C31 C 0.8973(3) -0.2424(4) 0.35933(19) 0.0829(18) Uani 1 1 d U . .
H31 H 0.9124 -0.2872 0.3540 0.100 Uiso 1 1 calc R . .
C32 C 0.9367(3) -0.1922(4) 0.3803(2) 0.0878(19) Uani 1 1 d U . .
H32 H 0.9783 -0.2041 0.3884 0.105 Uiso 1 1 calc R . .
C33 C 0.9151(2) 0.3787(3) 0.14864(14) 0.0471(11) Uani 1 1 d U . .
C34 C 0.8713(2) 0.3176(2) 0.13568(14) 0.0474(12) Uani 1 1 d U . .
H34A H 0.8940 0.2790 0.1258 0.057 Uiso 1 1 calc R . .
H34B H 0.8534 0.2992 0.1570 0.057 Uiso 1 1 calc R . .
C35 C 0.7849(2) 0.2939(3) 0.08823(15) 0.0449(12) Uani 1 1 d U . .
C36 C 0.7389(2) 0.3184(3) 0.05936(16) 0.0618(15) Uani 1 1 d U . .
H36 H 0.7369 0.3666 0.0528 0.074 Uiso 1 1 calc R . .
C37 C 0.6973(2) 0.2721(3) 0.04111(18) 0.0677(16) Uani 1 1 d U . .
H37 H 0.6665 0.2900 0.0222 0.081 Uiso 1 1 calc R . .
C38 C 0.7413(2) 0.1800(3) 0.07548(15) 0.0535(13) Uani 1 1 d U . .
H38 H 0.7425 0.1314 0.0812 0.064 Uiso 1 1 calc R . .
C39 C 0.7853(2) 0.2227(3) 0.09601(15) 0.0482(12) Uani 1 1 d U . .
H39 H 0.8152 0.2034 0.1151 0.058 Uiso 1 1 calc R . .
C40 C 0.9640(2) 0.3551(3) 0.18244(16) 0.0566(14) Uani 1 1 d U . .
H40A H 1.0001 0.3863 0.1847 0.068 Uiso 1 1 calc R . .
H40B H 0.9466 0.3583 0.2058 0.068 Uiso 1 1 calc R . .
C41 C 1.0292(2) 0.2552(3) 0.20149(15) 0.0501(12) Uani 1 1 d U . .
C42 C 1.0320(2) 0.1820(3) 0.20386(15) 0.0575(14) Uani 1 1 d U . .
H42 H 1.0014 0.1542 0.1893 0.069 Uiso 1 1 calc R . .
C43 C 1.0796(2) 0.1504(3) 0.22748(16) 0.0564(14) Uani 1 1 d U . .
H43 H 1.0800 0.1007 0.2290 0.068 Uiso 1 1 calc R . .
C44 C 1.1218(2) 0.2577(3) 0.24680(16) 0.0619(15) Uani 1 1 d U . .
H44 H 1.1520 0.2849 0.2621 0.074 Uiso 1 1 calc R . .
C45 C 1.0753(2) 0.2929(3) 0.22357(16) 0.0621(15) Uani 1 1 d U . .
H45 H 1.0751 0.3427 0.2228 0.074 Uiso 1 1 calc R . .
C46 C 0.9470(2) 0.4010(3) 0.11537(15) 0.0528(13) Uani 1 1 d U . .
H46A H 0.9742 0.3630 0.1092 0.063 Uiso 1 1 calc R . .
H46B H 0.9160 0.4108 0.0930 0.063 Uiso 1 1 calc R . .
C47 C 1.0178(3) 0.4921(3) 0.10253(18) 0.0735(16) Uani 1 1 d U . .
C48 C 1.0251(3) 0.4634(3) 0.06847(16) 0.0649(15) Uani 1 1 d U . .
H48 H 1.0049 0.4212 0.0596 0.078 Uiso 1 1 calc R . .
C49 C 1.0634(3) 0.4987(3) 0.04757(17) 0.0699(16) Uani 1 1 d U . .
H49 H 1.0678 0.4790 0.0242 0.084 Uiso 1 1 calc R . .
C50 C 1.0886(4) 0.5841(4) 0.0911(2) 0.115(2) Uani 1 1 d U . .
H50 H 1.1120 0.6241 0.1000 0.139 Uiso 1 1 calc R . .
C51 C 1.0492(4) 0.5549(4) 0.1138(2) 0.116(2) Uani 1 1 d U . .
H51 H 1.0439 0.5772 0.1364 0.139 Uiso 1 1 calc R . .
C52 C 0.8146(2) 0.4669(3) 0.20703(16) 0.0564(13) Uani 1 1 d U . .
C53 C 0.7703(2) 0.4411(3) 0.22766(18) 0.0688(15) Uani 1 1 d U . .
H53 H 0.7608 0.3925 0.2273 0.083 Uiso 1 1 calc R . .
C54 C 0.7406(3) 0.4875(3) 0.24845(18) 0.0706(16) Uani 1 1 d U . .
H54 H 0.7108 0.4692 0.2619 0.085 Uiso 1 1 calc R . .
C55 C 0.7953(3) 0.5820(3) 0.23143(17) 0.0652(15) Uani 1 1 d U . .
H55 H 0.8055 0.6304 0.2334 0.078 Uiso 1 1 calc R . .
C56 C 0.8266(2) 0.5402(3) 0.20866(17) 0.0628(15) Uani 1 1 d U . .
H56 H 0.8550 0.5605 0.1948 0.075 Uiso 1 1 calc R . .
C57 C 0.8809(2) 0.4430(3) 0.16140(15) 0.0518(13) Uani 1 1 d U . .
H57A H 0.9107 0.4779 0.1736 0.062 Uiso 1 1 calc R . .
H57B H 0.8555 0.4654 0.1396 0.062 Uiso 1 1 calc R . .
C8' C 0.8258(4) -0.1429(6) -0.1499(3) 0.129(2) Uani 0.50 1 d PU A 2
H8'1 H 0.8491 -0.1816 -0.1592 0.155 Uiso 0.50 1 calc PR A 2
H8'2 H 0.7815 -0.1501 -0.1585 0.155 Uiso 0.50 1 calc PR A 2
C9' C 0.8452(8) -0.0774(9) -0.1605(5) 0.158(6) Uani 0.50 1 d PDU A 2
H9'1 H 0.8310 -0.0409 -0.1449 0.237 Uiso 0.50 1 calc PR A 2
H9'2 H 0.8282 -0.0688 -0.1868 0.237 Uiso 0.50 1 calc PR A 2
H9'3 H 0.8900 -0.0766 -0.1573 0.237 Uiso 0.50 1 calc PR A 2
Cd1 Cd 0.632944(16) 0.12459(2) 0.012663(12) 0.05308(14) Uani 1 1 d U . .
Cd2 Cd 1.206012(16) 0.13166(2) 0.288960(12) 0.05227(14) Uani 1 1 d . . .
N1 N 1.0945(2) 0.5584(3) 0.05776(14) 0.0726(13) Uani 1 1 d U . .
N2 N 0.7524(2) 0.5590(2) 0.25053(14) 0.0621(12) Uani 1 1 d U . .
N3 N 0.69699(18) 0.2025(2) 0.04810(13) 0.0562(11) Uani 1 1 d U . .
N4 N 1.12637(18) 0.1866(2) 0.24889(13) 0.0547(11) Uani 1 1 d U . .
N6 N 0.9588(3) -0.0767(3) 0.40899(17) 0.0970(16) Uani 1 1 d U . .
N7 N 0.8403(3) -0.1361(4) -0.10897(17) 0.1191(19) Uani 1 1 d U . .
O1 O 0.71895(19) 0.0581(2) 0.00631(15) 0.0900(14) Uani 1 1 d U . .
O2 O 0.63361(19) 0.0281(2) -0.03148(11) 0.0818(12) Uani 1 1 d U . .
O3 O 1.03419(19) -0.3337(2) -0.00435(15) 0.0912(14) Uani 1 1 d U . .
O4 O 1.09848(19) -0.2848(3) -0.03581(13) 0.0932(14) Uani 1 1 d U . .
O5 O 1.16605(18) 0.1057(2) 0.34206(12) 0.0809(12) Uani 1 1 d U . .
O6 O 1.13053(17) 0.03874(19) 0.29371(12) 0.0692(11) Uani 1 1 d U . .
O7 O 0.74150(17) -0.2543(2) 0.30740(12) 0.0800(12) Uani 1 1 d U . .
O8 O 0.80760(18) -0.3389(2) 0.32284(14) 0.0879(13) Uani 1 1 d U . .
O9 O 0.82320(14) 0.34328(17) 0.10672(10) 0.0518(9) Uani 1 1 d U . .
O10 O 0.84207(15) 0.41824(17) 0.18772(10) 0.0575(9) Uani 1 1 d U . .
O11 O 0.98287(18) 0.4645(2) 0.12681(11) 0.0778(12) Uani 1 1 d U . .
O12 O 0.98217(15) 0.28299(18) 0.17654(10) 0.0597(10) 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
O1 C1 O2 121.3(6) . .
O1 C1 C2 121.9(6) . .
O2 C1 C2 116.7(6) . .
C3 C2 C7 117.7(6) . .
C3 C2 C1 123.9(6) . .
C7 C2 C1 118.1(6) . .
C2 C3 C4 121.5(6) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C3 C4 C5 120.0(7) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 119.3(6) . .
C6 C5 N7 120.0(6) . .
C4 C5 N7 120.7(7) . .
C5 C6 C7 119.9(6) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 121.5(7) . .
C6 C7 H7 119.3 . .
C2 C7 H7 119.3 . .
C9 C8 N7 113.0(12) . .
C9 C8 H8A 109.0 . .
N7 C8 H8A 109.0 . .
C9 C8 H8B 109.0 . .
N7 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C16 C10 C11 117.1(7) . .
C16 C10 N7 120.0(7) . .
C11 C10 N7 122.8(8) . .
C12 C11 C10 121.7(8) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C11 C12 C13 121.8(7) . .
C11 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
C12 C13 C15 117.5(6) . .
C12 C13 C14 122.4(7) . .
C15 C13 C14 120.1(7) . .
O4 C14 O3 119.7(7) . .
O4 C14 C13 122.5(8) . .
O3 C14 C13 117.8(7) . .
O4 C14 Cd1 64.0(4) . 3_545
O3 C14 Cd1 55.8(3) . 3_545
C13 C14 Cd1 173.4(6) . 3_545
C13 C15 C16 119.7(7) . .
C13 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C10 C16 C15 122.2(7) . .
C10 C16 H16 118.9 . .
C15 C16 H16 118.9 . .
O5 C17 O6 120.5(5) . .
O5 C17 C18 120.5(6) . .
O6 C17 C18 118.9(5) . .
C23 C18 C19 115.9(6) . .
C23 C18 C17 123.2(5) . .
C19 C18 C17 121.0(6) . .
C20 C19 C18 121.6(6) . .
C20 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
C21 C20 C19 120.5(6) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C22 C21 C20 118.6(6) . .
C22 C21 N6 122.9(6) . .
C20 C21 N6 118.5(6) . .
C21 C22 C23 118.9(6) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
C18 C23 C22 124.4(6) . .
C18 C23 H23 117.8 . .
C22 C23 H23 117.8 . .
N6 C24 C25 113.8(9) . .
N6 C24 H24A 108.8 . .
C25 C24 H24A 108.8 . .
N6 C24 H24B 108.8 . .
C25 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C32 C26 C27 118.8(6) . .
C32 C26 N6 120.7(7) . .
C27 C26 N6 120.5(7) . .
C26 C27 C28 120.9(6) . .
C26 C27 H27 119.5 . .
C28 C27 H27 119.5 . .
C27 C28 C29 120.7(6) . .
C27 C28 H28 119.6 . .
C29 C28 H28 119.6 . .
C31 C29 C28 118.4(6) . .
C31 C29 C30 121.5(6) . .
C28 C29 C30 120.1(5) . .
O7 C30 O8 119.8(6) . .
O7 C30 C29 121.0(6) . .
O8 C30 C29 119.1(6) . .
O7 C30 Cd2 58.2(3) . 3_445
O8 C30 Cd2 61.7(3) . 3_445
C29 C30 Cd2 173.2(4) . 3_445
C29 C31 C32 118.9(6) . .
C29 C31 H31 120.5 . .
C32 C31 H31 120.5 . .
C26 C32 C31 122.2(6) . .
C26 C32 H32 118.9 . .
C31 C32 H32 118.9 . .
C34 C33 C57 112.1(4) . .
C34 C33 C46 108.2(4) . .
C57 C33 C46 108.8(4) . .
C34 C33 C40 110.0(4) . .
C57 C33 C40 107.5(4) . .
C46 C33 C40 110.1(4) . .
O9 C34 C33 108.4(4) . .
O9 C34 H34A 110.0 . .
C33 C34 H34A 110.0 . .
O9 C34 H34B 110.0 . .
C33 C34 H34B 110.0 . .
H34A C34 H34B 108.4 . .
O9 C35 C39 126.3(4) . .
O9 C35 C36 116.7(4) . .
C39 C35 C36 117.0(5) . .
C37 C36 C35 119.4(5) . .
C37 C36 H36 120.3 . .
C35 C36 H36 120.3 . .
N3 C37 C36 124.6(5) . .
N3 C37 H37 117.7 . .
C36 C37 H37 117.7 . .
N3 C38 C39 124.9(5) . .
N3 C38 H38 117.6 . .
C39 C38 H38 117.6 . .
C38 C39 C35 118.9(5) . .
C38 C39 H39 120.5 . .
C35 C39 H39 120.5 . .
O12 C40 C33 109.1(4) . .
O12 C40 H40A 109.9 . .
C33 C40 H40A 109.9 . .
O12 C40 H40B 109.9 . .
C33 C40 H40B 109.9 . .
H40A C40 H40B 108.3 . .
O12 C41 C45 126.0(5) . .
O12 C41 C42 116.6(5) . .
C45 C41 C42 117.4(5) . .
C43 C42 C41 119.6(5) . .
C43 C42 H42 120.2 . .
C41 C42 H42 120.2 . .
N4 C43 C42 124.0(5) . .
N4 C43 H43 118.0 . .
C42 C43 H43 118.0 . .
N4 C44 C45 123.7(5) . .
N4 C44 H44 118.1 . .
C45 C44 H44 118.1 . .
C44 C45 C41 120.0(5) . .
C44 C45 H45 120.0 . .
C41 C45 H45 120.0 . .
O11 C46 C33 107.4(4) . .
O11 C46 H46A 110.2 . .
C33 C46 H46A 110.2 . .
O11 C46 H46B 110.2 . .
C33 C46 H46B 110.2 . .
H46A C46 H46B 108.5 . .
O11 C47 C48 125.7(5) . .
O11 C47 C51 116.3(6) . .
C48 C47 C51 118.0(6) . .
C47 C48 C49 117.6(5) . .
C47 C48 H48 121.2 . .
C49 C48 H48 121.2 . .
N1 C49 C48 125.8(6) . .
N1 C49 H49 117.1 . .
C48 C49 H49 117.1 . .
N1 C50 C51 123.3(6) . .
N1 C50 H50 118.4 . .
C51 C50 H50 118.4 . .
C47 C51 C50 119.3(7) . .
C47 C51 H51 120.3 . .
C50 C51 H51 120.3 . .
O10 C52 C53 116.2(5) . .
O10 C52 C56 126.4(5) . .
C53 C52 C56 117.4(5) . .
C54 C53 C52 119.6(5) . .
C54 C53 H53 120.2 . .
C52 C53 H53 120.2 . .
N2 C54 C53 123.5(5) . .
N2 C54 H54 118.3 . .
C53 C54 H54 118.3 . .
N2 C55 C56 125.3(5) . .
N2 C55 H55 117.3 . .
C56 C55 H55 117.3 . .
C55 C56 C52 118.2(5) . .
C55 C56 H56 120.9 . .
C52 C56 H56 120.9 . .
O10 C57 C33 108.0(4) . .
O10 C57 H57A 110.1 . .
C33 C57 H57A 110.1 . .
O10 C57 H57B 110.1 . .
C33 C57 H57B 110.1 . .
H57A C57 H57B 108.4 . .
H9'1 C9' H9'2 109.5 . .
H9'1 C9' H9'3 109.5 . .
H9'2 C9' H9'3 109.5 . .
N3 Cd1 O3 113.39(16) . 3_455
N3 Cd1 O1 88.14(16) . .
O3 Cd1 O1 155.86(18) 3_455 .
N3 Cd1 N1 102.65(17) . 3_445
O3 Cd1 N1 86.31(18) 3_455 3_445
O1 Cd1 N1 100.00(18) . 3_445
N3 Cd1 O2 141.76(15) . .
O3 Cd1 O2 101.01(16) 3_455 .
O1 Cd1 O2 55.41(14) . .
N1 Cd1 O2 95.48(16) 3_445 .
N3 Cd1 O4 92.08(15) . 3_455
O3 Cd1 O4 53.68(16) 3_455 3_455
O1 Cd1 O4 117.82(16) . 3_455
N1 Cd1 O4 139.86(16) 3_445 3_455
O2 Cd1 O4 95.32(15) . 3_455
N3 Cd1 C14 104.29(18) . 3_455
O3 Cd1 C14 27.18(18) 3_455 3_455
O1 Cd1 C14 140.1(2) . 3_455
N1 Cd1 C14 113.5(2) 3_445 3_455
O2 Cd1 C14 98.70(16) . 3_455
O4 Cd1 C14 26.50(18) 3_455 3_455
O5 Cd2 N2 130.07(16) . 3_545
O5 Cd2 N4 105.23(15) . .
N2 Cd2 N4 104.80(16) 3_545 .
O5 Cd2 O7 96.65(15) . 3
N2 Cd2 O7 123.90(15) 3_545 3
N4 Cd2 O7 86.93(14) . 3
O5 Cd2 O8 94.38(15) . 3
N2 Cd2 O8 88.75(15) 3_545 3
N4 Cd2 O8 138.32(15) . 3
O7 Cd2 O8 54.01(13) 3 3
O5 Cd2 O6 55.10(13) . .
N2 Cd2 O6 89.18(15) 3_545 .
N4 Cd2 O6 85.08(14) . .
O7 Cd2 O6 146.90(14) 3 .
O8 Cd2 O6 135.19(15) 3 .
O5 Cd2 C30 95.05(15) . 3
N2 Cd2 C30 108.46(17) 3_545 3
N4 Cd2 C30 113.08(17) . 3
O7 Cd2 C30 26.87(14) 3 3
O8 Cd2 C30 27.18(14) 3 3
O6 Cd2 C30 149.19(16) . 3
C50 N1 C49 115.8(5) . .
C50 N1 Cd1 122.7(5) . 3
C49 N1 Cd1 119.5(4) . 3
C55 N2 C54 115.8(5) . .
C55 N2 Cd2 122.6(4) . 3_455
C54 N2 Cd2 121.4(4) . 3_455
C38 N3 C37 115.2(5) . .
C38 N3 Cd1 121.0(3) . .
C37 N3 Cd1 123.5(4) . .
C44 N4 C43 115.2(4) . .
C44 N4 Cd2 121.4(4) . .
C43 N4 Cd2 123.2(3) . .
C21 N6 C26 119.3(6) . .
C21 N6 C24 123.1(6) . .
C26 N6 C24 117.4(6) . .
C10 N7 C5 118.6(6) . .
C10 N7 C8 117.0(6) . .
C5 N7 C8 124.0(6) . .
C1 O1 Cd1 94.5(4) . .
C1 O2 Cd1 87.7(4) . .
C14 O3 Cd1 97.0(4) . 3_545
C14 O4 Cd1 89.5(5) . 3_545
C17 O5 Cd2 96.0(4) . .
C17 O6 Cd2 88.1(3) . .
C30 O7 Cd2 94.9(4) . 3_445
C30 O8 Cd2 91.2(4) . 3_445
C35 O9 C34 116.4(4) . .
C52 O10 C57 118.4(4) . .
C47 O11 C46 118.0(4) . .
C41 O12 C40 117.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.214(7) .
C1 O2 1.281(6) .
C1 C2 1.497(8) .
C2 C3 1.367(8) .
C2 C7 1.393(7) .
C3 C4 1.383(8) .
C3 H3 0.9300 .
C4 C5 1.390(8) .
C4 H4 0.9300 .
C5 C6 1.365(9) .
C5 N7 1.401(8) .
C6 C7 1.384(8) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.337(13) .
C8 N7 1.444(10) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C16 1.337(9) .
C10 C11 1.370(9) .
C10 N7 1.399(8) .
C11 C12 1.354(8) .
C11 H11 0.9300 .
C12 C13 1.352(9) .
C12 H12 0.9300 .
C13 C15 1.378(8) .
C13 C14 1.477(8) .
C14 O4 1.214(7) .
C14 O3 1.252(8) .
C14 Cd1 2.720(7) 3_545
C15 C16 1.389(8) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 O5 1.233(6) .
C17 O6 1.258(6) .
C17 C18 1.481(7) .
C18 C23 1.353(8) .
C18 C19 1.387(7) .
C19 C20 1.379(8) .
C19 H19 0.9300 .
C20 C21 1.383(8) .
C20 H20 0.9300 .
C21 C22 1.374(7) .
C21 N6 1.381(7) .
C22 C23 1.377(8) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 N6 1.448(9) .
C24 C25 1.441(11) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C32 1.329(8) .
C26 C27 1.359(8) .
C26 N6 1.434(7) .
C27 C28 1.364(7) .
C27 H27 0.9300 .
C28 C29 1.381(7) .
C28 H28 0.9300 .
C29 C31 1.365(7) .
C29 C30 1.472(7) .
C30 O7 1.235(6) .
C30 O8 1.243(6) .
C30 Cd2 2.722(6) 3_445
C31 C32 1.398(8) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.508(6) .
C33 C57 1.519(6) .
C33 C46 1.524(6) .
C33 C40 1.531(7) .
C34 O9 1.425(5) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 O9 1.340(5) .
C35 C39 1.358(6) .
C35 C36 1.387(6) .
C36 C37 1.338(7) .
C36 H36 0.9300 .
C37 N3 1.323(6) .
C37 H37 0.9300 .
C38 N3 1.319(6) .
C38 C39 1.360(6) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 O12 1.429(5) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 O12 1.342(5) .
C41 C45 1.363(6) .
C41 C42 1.370(7) .
C42 C43 1.355(6) .
C42 H42 0.9300 .
C43 N4 1.346(6) .
C43 H43 0.9300 .
C44 N4 1.334(6) .
C44 C45 1.363(6) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 O11 1.440(5) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 O11 1.342(6) .
C47 C48 1.358(7) .
C47 C51 1.381(8) .
C48 C49 1.371(7) .
C48 H48 0.9300 .
C49 N1 1.323(6) .
C49 H49 0.9300 .
C50 N1 1.306(8) .
C50 C51 1.380(9) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 O10 1.337(6) .
C52 C53 1.389(7) .
C52 C56 1.393(7) .
C53 C54 1.367(7) .
C53 H53 0.9300 .
C54 N2 1.359(6) .
C54 H54 0.9300 .
C55 N2 1.313(6) .
C55 C56 1.381(7) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C57 O10 1.435(5) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C9' H9'1 0.9600 .
C9' H9'2 0.9600 .
C9' H9'3 0.9600 .
Cd1 N3 2.250(4) .
Cd1 O3 2.266(4) 3_455
Cd1 O1 2.283(4) .
Cd1 N1 2.289(5) 3_445
Cd1 O2 2.392(4) .
Cd1 O4 2.444(5) 3_455
Cd1 C14 2.720(7) 3_455
Cd2 O5 2.258(4) .
Cd2 N2 2.275(4) 3_545
Cd2 N4 2.293(4) .
Cd2 O7 2.323(4) 3
Cd2 O8 2.396(4) 3
Cd2 O6 2.411(3) .
Cd2 C30 2.722(6) 3
N1 Cd1 2.289(5) 3
N2 Cd2 2.275(4) 3_455
O3 Cd1 2.266(4) 3_545
O4 Cd1 2.444(5) 3_545
O7 Cd2 2.323(4) 3_445
O8 Cd2 2.396(4) 3_445
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.687 -0.125 0.060 4490 1048 ' '
2 0.871 0.115 0.030 24 8 ' '
3 0.129 0.115 0.470 24 9 ' '
4 0.371 0.385 0.530 24 9 ' '
5 0.629 0.384 0.970 24 10 ' '
6 0.371 0.615 0.030 24 8 ' '
7 0.629 0.615 0.470 24 9 ' '
8 0.871 0.885 0.530 24 9 ' '
9 0.129 0.884 0.970 24 10 ' '
