#------------------------------------------------------------------------------
#$Date: 2017-07-01 05:20:03 +0300 (Sat, 01 Jul 2017) $
#$Revision: 198299 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/34/7043499.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_7043499
loop_
_publ_author_name
'Chen, Jing-Min'
'Hou, Yi-Xuan'
'Zhou, Qian-Kun'
'Zhang, Hao'
'Liu, Dong'
_publ_section_title
;
 UV-induced single-crystal-to-single-crystal conversion from a
 coordination ladder to a two-dimensional network through intermolecular
 carbon-carbon coupling reaction
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01989K
_journal_year                    2017
_chemical_formula_moiety         'C36 H28 Cd2 N4 O12'
_chemical_formula_sum            'C36 H28 Cd2 N4 O12'
_chemical_formula_weight         933.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-27 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                96.59(3)
_cell_angle_beta                 93.46(3)
_cell_angle_gamma                99.33(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8826(18)
_cell_length_b                   14.431(3)
_cell_length_c                   14.620(3)
_cell_measurement_reflns_used    30316
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.518
_cell_measurement_theta_min      3.0213
_cell_volume                     1831.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    CRYSTALMAKER
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30316
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         2.887
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.351
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0221P)²+12.7669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1160
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7077
_reflns_number_total             8340
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01989k2.cif
_cod_data_source_block           1552794
_cod_database_code               7043499
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.908
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.43103(4) 0.54198(2) 0.20341(2) 0.02146(9) Uani 1 1 d . .
Cd2 Cd 1.11484(4) 0.99235(2) 0.70055(2) 0.02125(9) Uani 1 1 d . .
N1 N 0.1986(4) 0.6035(3) 0.2074(3) 0.0247(8) Uani 1 1 d . .
N2 N -0.3445(5) 0.4715(3) 0.2006(3) 0.0267(8) Uani 1 1 d . .
N3 N 1.3351(5) 0.9201(3) 0.6896(3) 0.0270(8) Uani 1 1 d . .
N4 N 1.8779(5) 1.0486(3) 0.7136(3) 0.0281(9) Uani 1 1 d . .
O1 O 0.3801(4) 0.4157(2) 0.0585(2) 0.0302(7) Uani 1 1 d . .
O2 O 0.2971(4) 0.3902(3) 0.1952(2) 0.0315(8) Uani 1 1 d . .
O3 O 0.2773(5) 0.1439(3) -0.1822(3) 0.0415(10) Uani 1 1 d . .
O4 O 0.1410(4) 0.0133(3) -0.1433(2) 0.0349(8) Uani 1 1 d . .
O5 O 0.2772(4) 0.2342(2) -0.0107(2) 0.0270(7) Uani 1 1 d . .
O6 O 0.4901(4) 0.5686(3) 0.3564(2) 0.0319(8) Uani 1 1 d . .
O7 O 0.6120(5) 0.7069(3) 0.3231(3) 0.0413(9) Uani 1 1 d . .
O8 O 0.9979(4) 0.8308(3) 0.6933(2) 0.0351(8) Uani 1 1 d . .
O9 O 0.9852(4) 0.8893(2) 0.5601(3) 0.0335(8) Uani 1 1 d . .
O10 O 0.7828(4) 0.7369(2) 0.4845(2) 0.0265(7) Uani 1 1 d . .
O11 O 0.5199(5) 0.6515(3) 0.1131(3) 0.0447(10) Uani 1 1 d . .
H1W H 0.5762 0.7032 0.1364 0.067 Uiso 1 1 d R U
H2W H 0.5318 0.6275 0.0587 0.067 Uiso 1 1 d R U
O12 O 1.1793(5) 1.1084(3) 0.6111(3) 0.0361(8) Uani 1 1 d . .
H3W H 1.1249 1.1218 0.5662 0.054 Uiso 1 1 d R U
H4W H 1.2229 1.1638 0.6337 0.054 Uiso 1 1 d R U
C1 C 0.1846(6) 0.6509(4) 0.2901(4) 0.0372(12) Uani 1 1 d . .
H1 H 0.2584 0.6501 0.3387 0.045 Uiso 1 1 calc R U
C2 C 0.0664(7) 0.7009(4) 0.3073(4) 0.0404(13) Uani 1 1 d . .
H2 H 0.0590 0.7318 0.3667 0.048 Uiso 1 1 calc R U
C3 C -0.0391(6) 0.7045(4) 0.2364(4) 0.0388(13) Uani 1 1 d . .
H3 H -0.1193 0.7390 0.2454 0.047 Uiso 1 1 calc R U
C4 C -0.0248(6) 0.6558(4) 0.1508(4) 0.0351(12) Uani 1 1 d . .
H4 H -0.0949 0.6585 0.1007 0.042 Uiso 1 1 calc R U
C5 C 0.0914(5) 0.6032(3) 0.1379(3) 0.0257(10) Uani 1 1 d . .
C6 C 0.0948(5) 0.5361(3) 0.0519(3) 0.0235(9) Uani 1 1 d . .
H6 H 0.1990 0.5211 0.0463 0.028 Uiso 1 1 calc R U
C7 C -0.0279(5) 0.4412(3) 0.0421(3) 0.0236(9) Uani 1 1 d . .
H7 H 0.0239 0.3855 0.0321 0.028 Uiso 1 1 calc R U
C8 C -0.1308(5) 0.4306(3) 0.1198(3) 0.0244(9) Uani 1 1 d . .
C9 C -0.0872(6) 0.3871(5) 0.1954(4) 0.0405(13) Uani 1 1 d . .
H9 H -0.0002 0.3577 0.1944 0.049 Uiso 1 1 calc R U
C10 C -0.1718(7) 0.3871(5) 0.2716(5) 0.0520(18) Uani 1 1 d . .
H10 H -0.1436 0.3578 0.3227 0.062 Uiso 1 1 calc R U
C11 C -0.2987(6) 0.4309(4) 0.2710(4) 0.0390(13) Uani 1 1 d . .
H11 H -0.3551 0.4319 0.3233 0.047 Uiso 1 1 calc R U
C12 C -0.2625(6) 0.4700(4) 0.1262(3) 0.0278(10) Uani 1 1 d . .
H12 H -0.2968 0.4975 0.0753 0.033 Uiso 1 1 calc R U
C13 C 1.3535(7) 0.8742(4) 0.7632(4) 0.0399(13) Uani 1 1 d . .
H13 H 1.2925 0.8839 0.8125 0.048 Uiso 1 1 calc R U
C14 C 1.4568(8) 0.8141(5) 0.7700(5) 0.0527(17) Uani 1 1 d . .
H14 H 1.4669 0.7841 0.8233 0.063 Uiso 1 1 calc R U
C15 C 1.5443(8) 0.7980(5) 0.6990(5) 0.0553(18) Uani 1 1 d . .
H15 H 1.6149 0.7563 0.7020 0.066 Uiso 1 1 calc R U
C16 C 1.5278(7) 0.8441(5) 0.6223(4) 0.0449(14) Uani 1 1 d . .
H16 H 1.5876 0.8335 0.5725 0.054 Uiso 1 1 calc R U
C17 C 1.4231(5) 0.9063(4) 0.6181(3) 0.0267(10) Uani 1 1 d . .
C18 C 1.4112(5) 0.9674(3) 0.5427(3) 0.0247(9) Uani 1 1 d . .
H18 H 1.3065 0.9823 0.5359 0.030 Uiso 1 1 calc R U
C19 C 1.5343(5) 1.0624(4) 0.5539(3) 0.0255(9) Uani 1 1 d . .
H19 H 1.4824 1.1179 0.5521 0.031 Uiso 1 1 calc R U
C20 C 1.6463(5) 1.0767(4) 0.6377(3) 0.0277(10) Uani 1 1 d . .
C21 C 1.6048(6) 1.1155(4) 0.7214(4) 0.0381(13) Uani 1 1 d . .
H21 H 1.5126 1.1393 0.7243 0.046 Uiso 1 1 calc R U
C22 C 1.6981(7) 1.1190(5) 0.7996(4) 0.0462(15) Uani 1 1 d . .
H22 H 1.6707 1.1448 0.8569 0.055 Uiso 1 1 calc R U
C23 C 1.8325(6) 1.0844(4) 0.7934(4) 0.0367(12) Uani 1 1 d . .
H23 H 1.8954 1.0860 0.8479 0.044 Uiso 1 1 calc R U
C24 C 1.7861(6) 1.0457(4) 0.6382(3) 0.0296(10) Uani 1 1 d . .
H24 H 1.8176 1.0212 0.5815 0.036 Uiso 1 1 calc R U
C25 C 0.3148(5) 0.3632(3) 0.1124(3) 0.0243(9) Uani 1 1 d . .
C26 C 0.2515(5) 0.2638(3) 0.0778(3) 0.0250(9) Uani 1 1 d . .
C27 C 0.1662(7) 0.1930(4) 0.1147(3) 0.0360(12) Uani 1 1 d . .
H27 H 0.1316 0.1959 0.1744 0.043 Uiso 1 1 calc R U
C28 C 0.1395(7) 0.1140(4) 0.0456(4) 0.0394(14) Uani 1 1 d . .
H28 H 0.0848 0.0535 0.0507 0.047 Uiso 1 1 calc R U
C29 C 0.2076(6) 0.1419(3) -0.0294(3) 0.0267(10) Uani 1 1 d . .
C30 C 0.2126(6) 0.0971(4) -0.1254(3) 0.0280(10) Uani 1 1 d . .
C31 C 0.5884(6) 0.6441(4) 0.3741(3) 0.0274(10) Uani 1 1 d . .
C32 C 0.6814(6) 0.6537(3) 0.4634(3) 0.0275(10) Uani 1 1 d . .
C33 C 0.6906(7) 0.5997(4) 0.5328(4) 0.0373(13) Uani 1 1 d . .
H33 H 0.6353 0.5388 0.5348 0.045 Uiso 1 1 calc R U
C34 C 0.7998(7) 0.6528(4) 0.6015(4) 0.0346(12) Uani 1 1 d . .
H34 H 0.8296 0.6344 0.6585 0.041 Uiso 1 1 calc R U
C35 C 0.8531(5) 0.7353(3) 0.5693(3) 0.0256(9) Uani 1 1 d . .
C36 C 0.9535(5) 0.8235(3) 0.6099(3) 0.0261(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
O6 Cd1 O11 120.07(15) . .
O6 Cd1 O2 98.26(13) . .
O11 Cd1 O2 141.51(14) . .
O6 Cd1 N1 95.51(14) . .
O11 Cd1 N1 89.28(16) . .
O2 Cd1 N1 90.44(14) . .
O6 Cd1 N2 84.42(14) . 1_655
O11 Cd1 N2 93.69(16) . 1_655
O2 Cd1 N2 86.23(14) . 1_655
N1 Cd1 N2 176.61(14) . 1_655
O6 Cd1 O1 145.64(13) . .
O11 Cd1 O1 89.19(13) . .
O2 Cd1 O1 53.49(12) . .
N1 Cd1 O1 102.97(13) . .
N2 Cd1 O1 75.47(13) 1_655 .
O4 Cd2 O12 124.39(14) 1_666 .
O4 Cd2 N3 92.92(15) 1_666 .
O12 Cd2 N3 98.75(15) . .
O4 Cd2 O8 93.10(13) 1_666 .
O12 Cd2 O8 142.37(13) . .
N3 Cd2 O8 80.54(14) . .
O4 Cd2 N4 86.49(14) 1_666 1_455
O12 Cd2 N4 86.66(15) . 1_455
N3 Cd2 N4 173.77(15) . 1_455
O8 Cd2 N4 93.30(15) . 1_455
O4 Cd2 O9 145.49(13) 1_666 .
O12 Cd2 O9 88.61(13) . .
N3 Cd2 O9 91.34(14) . .
O8 Cd2 O9 53.95(12) . .
N4 Cd2 O9 85.69(14) 1_455 .
C1 N1 C5 118.5(4) . .
C1 N1 Cd1 112.2(3) . .
C5 N1 Cd1 129.1(3) . .
C11 N2 C12 117.9(4) . .
C11 N2 Cd1 121.0(3) . 1_455
C12 N2 Cd1 121.1(3) . 1_455
C13 N3 C17 118.5(4) . .
C13 N3 Cd2 109.6(3) . .
C17 N3 Cd2 130.9(3) . .
C24 N4 C23 117.4(4) . .
C24 N4 Cd2 119.2(3) . 1_655
C23 N4 Cd2 123.4(4) . 1_655
C25 O1 Cd1 84.3(3) . .
C25 O2 Cd1 97.9(3) . .
C30 O4 Cd2 102.4(3) . 1_444
C26 O5 C29 106.6(4) . .
C31 O6 Cd1 108.3(3) . .
C36 O8 Cd2 94.1(3) . .
C36 O9 Cd2 88.4(3) . .
C35 O10 C32 107.2(4) . .
Cd1 O11 H1W 120.6 . .
Cd1 O11 H2W 112.8 . .
H1W O11 H2W 119.8 . .
Cd2 O12 H3W 127.0 . .
Cd2 O12 H4W 122.2 . .
H3W O12 H4W 99.5 . .
N1 C1 C2 123.2(5) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 118.7(5) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 118.2(5) . .
C2 C3 H3 120.9 . .
C4 C3 H3 120.9 . .
C5 C4 C3 120.9(5) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
N1 C5 C4 120.3(5) . .
N1 C5 C6 116.9(4) . .
C4 C5 C6 122.4(4) . .
C5 C6 C7 119.5(4) . 2_565
C5 C6 C7 115.1(4) . .
C7 C6 C7 89.6(3) 2_565 .
C5 C6 H6 110.3 . .
C7 C6 H6 110.3 2_565 .
C7 C6 H6 110.3 . .
C8 C7 C6 119.0(4) . 2_565
C8 C7 C6 116.1(4) . .
C6 C7 C6 90.4(3) 2_565 .
C8 C7 H7 110.0 . .
C6 C7 H7 110.0 2_565 .
C6 C7 H7 110.0 . .
C12 C8 C9 116.1(5) . .
C12 C8 C7 123.7(4) . .
C9 C8 C7 119.9(4) . .
C10 C9 C8 120.1(5) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C11 C10 C9 118.5(5) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
N2 C11 C10 123.2(5) . .
N2 C11 H11 118.4 . .
C10 C11 H11 118.4 . .
N2 C12 C8 124.2(5) . .
N2 C12 H12 117.9 . .
C8 C12 H12 117.9 . .
N3 C13 C14 123.3(5) . .
N3 C13 H13 118.3 . .
C14 C13 H13 118.3 . .
C15 C14 C13 119.3(6) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C14 C15 C16 118.8(6) . .
C14 C15 H15 120.6 . .
C16 C15 H15 120.6 . .
C15 C16 C17 120.6(6) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
N3 C17 C16 119.5(5) . .
N3 C17 C18 116.4(4) . .
C16 C17 C18 123.8(5) . .
C17 C18 C19 119.9(4) . 2_876
C17 C18 C19 115.0(4) . .
C19 C18 C19 90.1(4) 2_876 .
C17 C18 H18 110.1 . .
C19 C18 H18 110.1 2_876 .
C19 C18 H18 110.1 . .
C20 C19 C18 119.2(4) . 2_876
C20 C19 C18 115.4(4) . .
C18 C19 C18 89.9(4) 2_876 .
C20 C19 H19 110.3 . .
C18 C19 H19 110.3 2_876 .
C18 C19 H19 110.3 . .
C21 C20 C24 116.9(5) . .
C21 C20 C19 119.3(5) . .
C24 C20 C19 123.6(4) . .
C22 C21 C20 119.7(5) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C21 C22 C23 119.1(5) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
N4 C23 C22 122.8(5) . .
N4 C23 H23 118.6 . .
C22 C23 H23 118.6 . .
N4 C24 C20 124.0(5) . .
N4 C24 H24 118.0 . .
C20 C24 H24 118.0 . .
O2 C25 O1 124.1(4) . .
O2 C25 C26 116.5(4) . .
O1 C25 C26 119.3(4) . .
C27 C26 O5 110.4(4) . .
C27 C26 C25 133.6(4) . .
O5 C26 C25 116.0(4) . .
C26 C27 C28 106.2(4) . .
C26 C27 H27 126.9 . .
C28 C27 H27 126.9 . .
C29 C28 C27 106.9(5) . .
C29 C28 H28 126.5 . .
C27 C28 H28 126.5 . .
C28 C29 O5 109.8(4) . .
C28 C29 C30 134.4(5) . .
O5 C29 C30 115.6(4) . .
O3 C30 O4 125.2(5) . .
O3 C30 C29 119.6(5) . .
O4 C30 C29 115.1(4) . .
O7 C31 O6 125.5(5) . .
O7 C31 C32 119.5(5) . .
O6 C31 C32 115.0(4) . .
C33 C32 O10 109.5(4) . .
C33 C32 C31 135.4(5) . .
O10 C32 C31 115.1(4) . .
C32 C33 C34 106.7(5) . .
C32 C33 H33 126.7 . .
C34 C33 H33 126.7 . .
C35 C34 C33 106.9(5) . .
C35 C34 H34 126.6 . .
C33 C34 H34 126.6 . .
C34 C35 O10 109.8(4) . .
C34 C35 C36 134.0(5) . .
O10 C35 C36 115.8(4) . .
O8 C36 O9 123.4(4) . .
O8 C36 C35 117.6(4) . .
O9 C36 C35 119.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.241(3) .
Cd1 O11 2.251(4) .
Cd1 O2 2.304(4) .
Cd1 N1 2.376(4) .
Cd1 N2 2.381(4) 1_655
Cd1 O1 2.597(4) .
Cd2 O4 2.262(4) 1_666
Cd2 O12 2.264(4) .
Cd2 N3 2.367(4) .
Cd2 O8 2.381(4) .
Cd2 N4 2.386(4) 1_455
Cd2 O9 2.493(4) .
N1 C1 1.342(6) .
N1 C5 1.349(6) .
N2 C11 1.316(7) .
N2 C12 1.345(6) .
N2 Cd1 2.381(4) 1_455
N3 C13 1.342(7) .
N3 C17 1.358(6) .
N4 C24 1.324(6) .
N4 C23 1.334(7) .
N4 Cd2 2.386(4) 1_655
O1 C25 1.258(6) .
O2 C25 1.256(6) .
O3 C30 1.239(6) .
O4 C30 1.262(6) .
O4 Cd2 2.262(4) 1_444
O5 C26 1.360(5) .
O5 C29 1.364(6) .
O6 C31 1.271(6) .
O7 C31 1.238(6) .
O8 C36 1.246(6) .
O9 C36 1.268(6) .
O10 C35 1.358(6) .
O10 C32 1.371(6) .
O11 H1W 0.8500 .
O11 H2W 0.8501 .
O12 H3W 0.8500 .
O12 H4W 0.8501 .
C1 C2 1.387(8) .
C1 H1 0.9400 .
C2 C3 1.366(8) .
C2 H2 0.9400 .
C3 C4 1.387(8) .
C3 H3 0.9400 .
C4 C5 1.386(7) .
C4 H4 0.9400 .
C5 C6 1.502(6) .
C6 C7 1.556(6) 2_565
C6 C7 1.593(7) .
C6 H6 0.9900 .
C7 C8 1.506(6) .
C7 C6 1.556(6) 2_565
C7 H7 0.9900 .
C8 C12 1.385(7) .
C8 C9 1.398(7) .
C9 C10 1.381(8) .
C9 H9 0.9400 .
C10 C11 1.379(8) .
C10 H10 0.9400 .
C11 H11 0.9400 .
C12 H12 0.9400 .
C13 C14 1.368(8) .
C13 H13 0.9400 .
C14 C15 1.354(9) .
C14 H14 0.9400 .
C15 C16 1.379(9) .
C15 H15 0.9400 .
C16 C17 1.397(7) .
C16 H16 0.9400 .
C17 C18 1.497(7) .
C18 C19 1.557(6) 2_876
C18 C19 1.594(7) .
C18 H18 0.9900 .
C19 C20 1.503(7) .
C19 C18 1.557(6) 2_876
C19 H19 0.9900 .
C20 C21 1.383(7) .
C20 C24 1.386(7) .
C21 C22 1.362(8) .
C21 H21 0.9400 .
C22 C23 1.370(8) .
C22 H22 0.9400 .
C23 H23 0.9400 .
C24 H24 0.9400 .
C25 C26 1.472(6) .
C26 C27 1.354(7) .
C27 C28 1.414(7) .
C27 H27 0.9400 .
C28 C29 1.353(7) .
C28 H28 0.9400 .
C29 C30 1.483(6) .
C31 C32 1.482(7) .
C32 C33 1.354(7) .
C33 C34 1.415(7) .
C33 H33 0.9400 .
C34 C35 1.355(7) .
C34 H34 0.9400 .
C35 C36 1.471(6) .
