#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:25:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180338 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/07/7200753.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_7200753
loop_
_publ_author_name
'Wang, Dong-E'
'Deng, Ke-Jian'
'Lv, Kang-Le'
'Wang, Cheng-Gang'
'Wen, Li-Li'
'Li, Dong-Feng'
_publ_section_title
;
 Structures, photoluminescence and photocatalytic properties of three
 new metal--organic frameworks based on non-rigid long bridges
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1442
_journal_paper_doi               10.1039/b821263e
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C52 H30 Cd3 N8 O28'
_chemical_formula_weight         1552.04
_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                116.905(2)
_cell_angle_beta                 92.962(2)
_cell_angle_gamma                93.923(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8675(11)
_cell_length_b                   11.8984(13)
_cell_length_c                   12.7498(15)
_cell_measurement_temperature    295(2)
_cell_volume                     1326.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12575
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5674
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0424
_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)+(0.0434P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                4197
_reflns_number_total             5674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821263e.txt
_cod_data_source_block           071114cm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200753
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 0.5000 0.02954(14) Uani 1 2 d S . .
Cd2 Cd 0.49320(3) 0.17531(3) 0.32208(3) 0.02798(12) Uani 1 1 d U . .
C1 C 0.4485(5) 0.3369(5) 0.2190(4) 0.0327(12) Uani 1 1 d . . .
C2 C 0.3996(5) 0.4116(4) 0.1578(4) 0.0286(11) Uani 1 1 d . B .
C3 C 0.2857(5) 0.3630(4) 0.0753(4) 0.0370(13) Uani 1 1 d . . .
H3 H 0.2401 0.2843 0.0564 0.044 Uiso 1 1 calc R . .
N3 N 0.1251(5) 0.3803(5) -0.0689(5) 0.0538(14) Uani 1 1 d D . .
C4 C 0.2421(5) 0.4350(5) 0.0220(4) 0.0317(12) Uani 1 1 d . B .
C5 C 0.3060(5) 0.5514(4) 0.0470(4) 0.0370(12) Uani 1 1 d . . .
H5 H 0.2731 0.5980 0.0108 0.044 Uiso 1 1 calc R B .
C6 C 0.5029(5) 0.7199(4) 0.1531(4) 0.0346(12) Uani 1 1 d . . .
C7 C 0.4216(5) 0.5986(4) 0.1282(4) 0.0301(11) Uani 1 1 d . B .
C8 C 0.4655(5) 0.5292(4) 0.1832(4) 0.0351(12) Uani 1 1 d . . .
H8 H 0.5411 0.5620 0.2387 0.042 Uiso 1 1 calc R B .
C9 C 0.7585(5) 0.7314(4) 0.5747(5) 0.0314(11) Uani 1 1 d . . .
C10 C 0.8659(4) 0.6603(4) 0.4968(4) 0.0285(11) Uani 1 1 d . . .
C11 C 0.8286(5) 0.5567(4) 0.3884(4) 0.0332(11) Uani 1 1 d . . .
H11 H 0.7372 0.5308 0.3603 0.040 Uiso 1 1 calc R . .
N4 N 0.8932(5) 0.3792(4) 0.2080(4) 0.0472(12) Uani 1 1 d . . .
C12 C 0.9302(5) 0.4928(4) 0.3229(4) 0.0333(12) Uani 1 1 d . . .
C13 C 1.0672(5) 0.5285(4) 0.3606(5) 0.0348(12) Uani 1 1 d . . .
H13 H 1.1336 0.4829 0.3149 0.042 Uiso 1 1 calc R . .
C14 C 1.2539(5) 0.6685(5) 0.5118(5) 0.0344(12) Uani 1 1 d . . .
C15 C 1.1029(5) 0.6340(4) 0.4682(5) 0.0330(12) Uani 1 1 d . . .
C16 C 1.0023(5) 0.7000(4) 0.5360(5) 0.0333(12) Uani 1 1 d . . .
H16 H 1.0267 0.7711 0.6082 0.040 Uiso 1 1 calc R . .
C19 C 0.9353(4) 0.0046(4) 0.0267(4) 0.0267(11) Uani 1 1 d D . .
N1 N 0.6888(4) 0.0121(3) 0.1225(3) 0.0298(10) Uani 1 1 d D . .
C17 C 0.6939(17) 0.0057(15) 0.0155(8) 0.047(3) Uani 0.602(19) 1 d PDU A 1
H17 H 0.6142 0.0081 -0.0254 0.057 Uiso 0.602(19) 1 calc PR A 1
C18 C 0.8125(9) -0.0040(16) -0.0342(12) 0.046(3) Uani 0.602(19) 1 d PDU A 1
H18 H 0.8114 -0.0169 -0.1119 0.055 Uiso 0.602(19) 1 calc PR A 1
C20 C 0.9296(15) 0.0157(14) 0.1400(8) 0.035(3) Uani 0.602(19) 1 d PDU A 1
H20 H 1.0094 0.0197 0.1842 0.043 Uiso 0.602(19) 1 calc PR A 1
C21 C 0.8052(10) 0.0209(14) 0.1867(11) 0.035(3) Uani 0.602(19) 1 d PDU A 1
H21 H 0.8021 0.0305 0.2631 0.042 Uiso 0.602(19) 1 calc PR A 1
C17B C 0.702(3) 0.0521(19) 0.0408(14) 0.042(4) Uani 0.398(19) 1 d PDU A 2
H17B H 0.6274 0.0815 0.0164 0.050 Uiso 0.398(19) 1 calc PR A 2
C18B C 0.8256(15) 0.0504(18) -0.0087(17) 0.040(4) Uani 0.398(19) 1 d PDU A 2
H18B H 0.8342 0.0798 -0.0646 0.048 Uiso 0.398(19) 1 calc PR A 2
C20B C 0.914(2) -0.0320(19) 0.1138(14) 0.040(4) Uani 0.398(19) 1 d PDU A 2
H20B H 0.9866 -0.0595 0.1420 0.048 Uiso 0.398(19) 1 calc PR A 2
C21B C 0.7925(17) -0.0303(19) 0.1608(18) 0.036(3) Uani 0.398(19) 1 d PDU A 2
H21B H 0.7823 -0.0578 0.2179 0.043 Uiso 0.398(19) 1 calc PR A 2
C22 C 0.2321(5) -0.0798(5) 0.3362(4) 0.0390(13) Uani 1 1 d . . .
H22 H 0.2511 -0.1360 0.2605 0.047 Uiso 1 1 calc R . .
C23 C 0.1027(5) -0.0855(5) 0.3692(4) 0.0412(14) Uani 1 1 d . . .
H23 H 0.0356 -0.1463 0.3161 0.049 Uiso 1 1 calc R . .
C24 C 0.0702(5) -0.0012(4) 0.4818(4) 0.0316(11) Uani 1 1 d . . .
C25 C 0.1775(5) 0.0802(5) 0.5602(5) 0.0378(13) Uani 1 1 d . . .
H25 H 0.1619 0.1343 0.6375 0.045 Uiso 1 1 calc R . .
C26 C 0.3062(5) 0.0815(4) 0.5246(4) 0.0350(12) Uani 1 1 d . . .
H26 H 0.3774 0.1350 0.5786 0.042 Uiso 1 1 calc R . .
N2 N 0.3308(4) 0.0050(4) 0.4108(4) 0.0324(10) Uani 1 1 d . . .
O1 O 0.5321(4) 0.3942(3) 0.3088(3) 0.0417(9) Uani 1 1 d U . .
O2 O 0.4065(4) 0.2232(3) 0.1775(3) 0.0501(10) Uani 1 1 d . . .
O3 O 0.0767(5) 0.2731(4) -0.0977(4) 0.0815(16) Uani 1 1 d . B .
O4 O 0.0731(10) 0.4509(9) -0.1038(11) 0.064(3) Uani 0.75(3) 1 d PDU B 1
O4B O 0.121(3) 0.414(3) -0.148(2) 0.071(5) Uani 0.25(3) 1 d PDU B 2
O5 O 0.4420(4) 0.7870(3) 0.1094(3) 0.0422(9) Uani 1 1 d . B .
H5A H 0.4902 0.8530 0.1270 0.063 Uiso 1 1 calc R . .
O6 O 0.6138(4) 0.7525(3) 0.2088(3) 0.0469(10) Uani 1 1 d . B .
O7 O 0.6322(3) 0.6861(3) 0.5368(3) 0.0350(8) Uani 1 1 d . . .
O8 O 0.7908(3) 0.8285(3) 0.6663(3) 0.0388(9) Uani 1 1 d . . .
O9 O 1.2869(3) 0.7715(3) 0.6029(3) 0.0486(10) Uani 1 1 d . . .
O10 O 1.3316(4) 0.5885(4) 0.4544(3) 0.0503(10) Uani 1 1 d . . .
O11 O 0.9838(4) 0.3174(4) 0.1582(4) 0.0792(16) Uani 1 1 d . . .
O12 O 0.7748(4) 0.3542(4) 0.1686(4) 0.0729(15) Uani 1 1 d . . .
O13 O 0.5677(3) 0.0084(3) 0.1644(3) 0.0373(9) Uani 1 1 d . A .
O14 O 0.4520(3) 0.0170(3) 0.3741(3) 0.0378(9) 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
_geom_angle_publ_flag
O10 Cd1 O10 180.000(1) 2_766 1_455 ?
O10 Cd1 O1 90.36(14) 2_766 . ?
O10 Cd1 O1 89.64(14) 1_455 . ?
O10 Cd1 O1 89.64(14) 2_766 2_666 ?
O10 Cd1 O1 90.36(14) 1_455 2_666 ?
O1 Cd1 O1 180.00(11) . 2_666 ?
O10 Cd1 O7 95.42(13) 2_766 . ?
O10 Cd1 O7 84.58(13) 1_455 . ?
O1 Cd1 O7 96.48(12) . . ?
O1 Cd1 O7 83.52(12) 2_666 . ?
O10 Cd1 O7 84.58(13) 2_766 2_666 ?
O10 Cd1 O7 95.42(13) 1_455 2_666 ?
O1 Cd1 O7 83.52(12) . 2_666 ?
O1 Cd1 O7 96.48(12) 2_666 2_666 ?
O7 Cd1 O7 180.0 . 2_666 ?
O10 Cd1 Cd2 65.40(10) 2_766 . ?
O10 Cd1 Cd2 114.60(10) 1_455 . ?
O1 Cd1 Cd2 50.64(9) . . ?
O1 Cd1 Cd2 129.36(9) 2_666 . ?
O7 Cd1 Cd2 138.89(8) . . ?
O7 Cd1 Cd2 41.11(8) 2_666 . ?
O10 Cd1 Cd2 114.60(10) 2_766 2_666 ?
O10 Cd1 Cd2 65.40(10) 1_455 2_666 ?
O1 Cd1 Cd2 129.36(9) . 2_666 ?
O1 Cd1 Cd2 50.64(9) 2_666 2_666 ?
O7 Cd1 Cd2 41.11(8) . 2_666 ?
O7 Cd1 Cd2 138.89(8) 2_666 2_666 ?
Cd2 Cd1 Cd2 180.000(13) . 2_666 ?
O9 Cd2 O14 96.38(13) 2_766 . ?
O9 Cd2 O13 86.65(12) 2_766 . ?
O14 Cd2 O13 79.41(12) . . ?
O9 Cd2 O2 122.35(15) 2_766 . ?
O14 Cd2 O2 136.20(13) . . ?
O13 Cd2 O2 83.03(13) . . ?
O9 Cd2 O7 106.58(12) 2_766 2_666 ?
O14 Cd2 O7 94.42(12) . 2_666 ?
O13 Cd2 O7 166.05(11) . 2_666 ?
O2 Cd2 O7 93.22(13) . 2_666 ?
O9 Cd2 Cd1 78.18(9) 2_766 . ?
O14 Cd2 Cd1 127.80(9) . . ?
O13 Cd2 Cd1 149.78(8) . . ?
O2 Cd2 Cd1 83.32(9) . . ?
O7 Cd2 Cd1 41.63(8) 2_666 . ?
O2 C1 O1 123.8(5) . . ?
O2 C1 C2 118.9(4) . . ?
O1 C1 C2 117.3(4) . . ?
C8 C2 C3 119.1(5) . . ?
C8 C2 C1 121.1(4) . . ?
C3 C2 C1 119.8(4) . . ?
C4 C3 C2 118.4(5) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
O3 N3 O4B 115.8(13) . . ?
O3 N3 O4 123.0(5) . . ?
O4B N3 O4 35.3(14) . . ?
O3 N3 C4 118.7(5) . . ?
O4B N3 C4 117.0(13) . . ?
O4 N3 C4 117.9(5) . . ?
C5 C4 C3 122.9(5) . . ?
C5 C4 N3 119.1(5) . . ?
C3 C4 N3 117.9(5) . . ?
C4 C5 C7 118.4(5) . . ?
C4 C5 H5 120.8 . . ?
C7 C5 H5 120.8 . . ?
O6 C6 O5 124.0(5) . . ?
O6 C6 C7 122.4(5) . . ?
O5 C6 C7 113.7(4) . . ?
C8 C7 C5 119.5(5) . . ?
C8 C7 C6 118.9(4) . . ?
C5 C7 C6 121.6(5) . . ?
C7 C8 C2 121.7(5) . . ?
C7 C8 H8 119.2 . . ?
C2 C8 H8 119.2 . . ?
O8 C9 O7 122.5(4) . . ?
O8 C9 C10 120.8(4) . . ?
O7 C9 C10 116.6(4) . . ?
C11 C10 C16 120.3(4) . . ?
C11 C10 C9 120.7(4) . . ?
C16 C10 C9 119.1(4) . . ?
C12 C11 C10 118.3(4) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
O12 N4 O11 123.8(5) . . ?
O12 N4 C12 118.3(4) . . ?
O11 N4 C12 118.0(5) . . ?
C11 C12 C13 122.9(4) . . ?
C11 C12 N4 119.5(4) . . ?
C13 C12 N4 117.6(4) . . ?
C12 C13 C15 118.1(4) . . ?
C12 C13 H13 120.9 . . ?
C15 C13 H13 120.9 . . ?
O10 C14 O9 126.8(5) . . ?
O10 C14 C15 115.9(4) . . ?
O9 C14 C15 117.3(4) . . ?
C13 C15 C16 120.1(4) . . ?
C13 C15 C14 117.7(4) . . ?
C16 C15 C14 122.1(4) . . ?
C10 C16 C15 120.3(4) . . ?
C10 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C19 C20B 109.6(12) . . ?
C18 C19 C18B 24.2(7) . . ?
C20B C19 C18B 115.9(14) . . ?
C18 C19 C20 116.5(9) . . ?
C20B C19 C20 21.5(8) . . ?
C18B C19 C20 113.0(11) . . ?
C18 C19 C19 121.9(7) . 2_755 ?
C20B C19 C19 123.0(11) . 2_755 ?
C18B C19 C19 121.1(10) . 2_755 ?
C20 C19 C19 121.5(7) . 2_755 ?
C17B N1 C21B 121.8(16) . . ?
C17B N1 C17 21.4(10) . . ?
C21B N1 C17 116.4(13) . . ?
C17B N1 O13 119.9(12) . . ?
C21B N1 O13 118.1(11) . . ?
C17 N1 O13 119.7(8) . . ?
C17B N1 C21 115.3(13) . . ?
C21B N1 C21 23.5(8) . . ?
C17 N1 C21 119.7(10) . . ?
O13 N1 C21 120.6(7) . . ?
N1 C17 C18 121.1(13) . . ?
N1 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 121.8(11) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C21 C20 C19 120.0(11) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
N1 C21 C20 120.5(11) . . ?
N1 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
N1 C17B C18B 121(2) . . ?
N1 C17B H17B 119.6 . . ?
C18B C17B H17B 119.6 . . ?
C19 C18B C17B 119.3(17) . . ?
C19 C18B H18B 120.4 . . ?
C17B C18B H18B 120.4 . . ?
C21B C20B C19 124.1(18) . . ?
C21B C20B H20B 117.9 . . ?
C19 C20B H20B 117.9 . . ?
N1 C21B C20B 118.0(18) . . ?
N1 C21B H21B 121.0 . . ?
C20B C21B H21B 121.0 . . ?
N2 C22 C23 120.9(4) . . ?
N2 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 116.6(4) . . ?
C25 C24 C24 120.8(5) . 2_556 ?
C23 C24 C24 122.6(5) . 2_556 ?
C26 C25 C24 120.6(5) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
N2 C26 C25 120.7(5) . . ?
N2 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
O14 N2 C22 120.2(4) . . ?
O14 N2 C26 120.0(4) . . ?
C22 N2 C26 119.8(4) . . ?
C1 O1 Cd1 131.1(3) . . ?
C1 O2 Cd2 101.3(3) . . ?
C6 O5 H5A 109.5 . . ?
C9 O7 Cd2 104.8(3) . 2_666 ?
C9 O7 Cd1 135.3(3) . . ?
Cd2 O7 Cd1 97.26(12) 2_666 . ?
C14 O9 Cd2 119.4(3) . 2_766 ?
C14 O10 Cd1 135.0(4) . 1_655 ?
N1 O13 Cd2 124.3(2) . . ?
N2 O14 Cd2 117.5(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O10 2.214(4) 2_766 ?
Cd1 O10 2.214(4) 1_455 ?
Cd1 O1 2.233(3) . ?
Cd1 O1 2.233(3) 2_666 ?
Cd1 O7 2.329(3) . ?
Cd1 O7 2.329(3) 2_666 ?
Cd1 Cd2 3.4774(5) . ?
Cd1 Cd2 3.4774(5) 2_666 ?
Cd2 O9 2.252(3) 2_766 ?
Cd2 O14 2.282(3) . ?
Cd2 O13 2.294(3) . ?
Cd2 O2 2.304(4) . ?
Cd2 O7 2.305(3) 2_666 ?
C1 O2 1.238(6) . ?
C1 O1 1.255(6) . ?
C1 C2 1.510(7) . ?
C2 C8 1.389(6) . ?
C2 C3 1.394(6) . ?
C3 C4 1.389(7) . ?
C3 H3 0.9300 . ?
N3 O3 1.210(6) . ?
N3 O4B 1.241(10) . ?
N3 O4 1.241(7) . ?
N3 C4 1.475(6) . ?
C4 C5 1.371(7) . ?
C5 C7 1.398(7) . ?
C5 H5 0.9300 . ?
C6 O6 1.210(6) . ?
C6 O5 1.320(6) . ?
C6 C7 1.492(6) . ?
C7 C8 1.379(7) . ?
C8 H8 0.9300 . ?
C9 O8 1.221(5) . ?
C9 O7 1.300(5) . ?
C9 C10 1.515(6) . ?
C10 C11 1.382(6) . ?
C10 C16 1.383(6) . ?
C11 C12 1.377(6) . ?
C11 H11 0.9300 . ?
N4 O12 1.209(6) . ?
N4 O11 1.213(5) . ?
N4 C12 1.481(6) . ?
C12 C13 1.381(7) . ?
C13 C15 1.383(7) . ?
C13 H13 0.9300 . ?
C14 O10 1.247(5) . ?
C14 O9 1.255(6) . ?
C14 C15 1.524(6) . ?
C15 C16 1.390(6) . ?
C16 H16 0.9300 . ?
C19 C18 1.377(7) . ?
C19 C20B 1.384(8) . ?
C19 C18B 1.388(8) . ?
C19 C20 1.394(7) . ?
C19 C19 1.466(9) 2_755 ?
N1 C17B 1.335(8) . ?
N1 C21B 1.335(8) . ?
N1 C17 1.335(7) . ?
N1 O13 1.340(5) . ?
N1 C21 1.345(7) . ?
C17 C18 1.346(16) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C20 C21 1.385(15) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C17B C18B 1.40(3) . ?
C17B H17B 0.9300 . ?
C18B H18B 0.9300 . ?
C20B C21B 1.36(2) . ?
C20B H20B 0.9300 . ?
C21B H21B 0.9300 . ?
C22 N2 1.332(6) . ?
C22 C23 1.371(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.399(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(6) . ?
C24 C24 1.482(9) 2_556 ?
C25 C26 1.372(7) . ?
C25 H25 0.9300 . ?
C26 N2 1.365(6) . ?
C26 H26 0.9300 . ?
N2 O14 1.328(5) . ?
O5 H5A 0.8200 . ?
O7 Cd2 2.305(3) 2_666 ?
O9 Cd2 2.252(3) 2_766 ?
O10 Cd1 2.214(4) 1_655 ?
