#------------------------------------------------------------------------------
#$Date: 2019-11-05 00:36:30 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/49/7234926.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_7234926
loop_
_publ_author_name
'Fan, Chuanbin'
'Zong, Ziao'
'Meng, Xiangmin'
'Zhang, Xia'
'Zhang, Xiaoyin'
'Zhang, Dongmei'
'Xu, Cungang'
'Wang, Hu'
'Fan, Yuhua'
_publ_section_title
;
 Rational synthesis, crystal structure, and sensing and adsorption
 properties of luminescent metal--organic frameworks
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4880
_journal_paper_doi               10.1039/C9CE00545E
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C41 H26 Cd N4 O7'
_chemical_formula_sum            'C41 H26 Cd N4 O7'
_chemical_formula_weight         799.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-10-19 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.085(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5378(17)
_cell_length_b                   12.7153(17)
_cell_length_c                   21.843(3)
_cell_measurement_reflns_used    2113
_cell_measurement_temperature    173
_cell_measurement_theta_max      19.831
_cell_measurement_theta_min      2.252
_cell_volume                     3405.1(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27254
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         1.602
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0966 before and 0.0598 after correction. The Ratio of minimum to maximum transmission is 0.8907. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6985
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0438P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4917
_reflns_number_total             6985
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00545e2.cif
_cod_data_source_block           mo_20180450-zghy-2_0m
_cod_original_cell_volume        3405.0(8)
_cod_database_code               7234926
_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_max   0.921
_shelx_estimated_absorpt_t_min   0.828
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C12(H12), C5(H5A), C35(H35), C16(H16), C30(H30), C33(H33),
 C27(H27), C9(H9), C31(H31), C18(H18), C34(H34), C25(H25), C28(H28), C24(H24),
 C11(H11), C10(H10), C39(H39), C19(H19), C20(H20), C21(H21), C42(H42), C41(H41),
  C40(H40)
3.b Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.88927(2) -0.10121(2) 0.44873(2) 0.02343(10) Uani 1 1 d . .
O6 O 0.8026(2) -0.0671(2) 0.52730(13) 0.0328(7) Uani 1 1 d . .
O1 O 0.8927(2) 0.1989(2) 0.85622(13) 0.0327(7) Uani 1 1 d . .
O7 O 0.9561(2) 0.0158(2) 0.56566(14) 0.0371(7) Uani 1 1 d . .
O2 O 0.7480(2) 0.2225(2) 0.89631(12) 0.0320(7) Uani 1 1 d . .
O3 O 0.8581(2) 0.2544(2) 0.73011(12) 0.0345(7) Uani 1 1 d . .
O4 O 0.4536(2) 0.0729(2) 0.56614(15) 0.0416(8) Uani 1 1 d . .
O5 O 0.4636(3) 0.2133(3) 0.62800(17) 0.0546(9) Uani 1 1 d . U
H5 H 0.3997 0.2244 0.6081 0.082 Uiso 1 1 calc GR .
N4 N -0.0062(3) 0.7651(3) 0.49965(15) 0.0312(8) Uani 1 1 d . .
N1 N 0.7942(3) 0.0373(3) 0.39837(16) 0.0301(8) Uani 1 1 d . .
N2 N 0.6670(3) 0.1628(3) 0.38298(15) 0.0296(8) Uani 1 1 d . .
N3 N 0.1154(3) 0.6351(3) 0.50870(16) 0.0322(9) Uani 1 1 d . .
C1 C 0.8588(3) 0.0004(3) 0.56295(19) 0.0270(9) Uani 1 1 d . .
C2 C 0.7981(3) 0.0661(3) 0.60212(17) 0.0226(9) Uani 1 1 d . .
C7 C 0.8546(3) 0.1305(3) 0.64949(17) 0.0253(9) Uani 1 1 d . .
H7 H 0.9321 0.1313 0.6587 0.030 Uiso 1 1 calc R .
C14 C 0.8029(3) 0.2416(3) 0.85490(18) 0.0245(9) Uani 1 1 d . .
C13 C 0.7617(3) 0.3248(3) 0.80691(18) 0.0252(9) Uani 1 1 d . .
C29 C 0.3512(3) 0.4359(3) 0.45463(18) 0.0276(9) Uani 1 1 d . .
C8 C 0.7987(3) 0.3342(3) 0.75070(18) 0.0298(10) Uani 1 1 d . .
C26 C 0.4324(3) 0.3648(3) 0.43464(18) 0.0276(10) Uani 1 1 d . .
C17 C 0.7884(3) 0.0818(3) 0.33915(19) 0.0304(10) Uani 1 1 d . .
C6 C 0.7974(3) 0.1932(3) 0.68302(17) 0.0250(9) Uani 1 1 d . .
C3 C 0.6845(3) 0.0657(3) 0.58760(18) 0.0249(9) Uani 1 1 d . .
H3 H 0.6460 0.0210 0.5556 0.030 Uiso 1 1 calc R .
C12 C 0.6860(3) 0.3987(3) 0.81809(19) 0.0343(10) Uani 1 1 d . .
H12 H 0.6567 0.3923 0.8547 0.041 Uiso 1 1 calc R .
C5 C 0.6839(3) 0.1948(3) 0.66823(18) 0.0295(10) Uani 1 1 d . .
H5A H 0.6447 0.2391 0.6908 0.035 Uiso 1 1 calc R .
C32 C 0.1961(3) 0.5677(3) 0.49126(19) 0.0307(10) Uani 1 1 d . .
C15 C 0.5065(3) 0.1339(4) 0.6018(2) 0.0333(10) Uani 1 1 d . .
C22 C 0.7093(3) 0.1598(3) 0.32846(18) 0.0300(10) Uani 1 1 d . .
C35 C 0.0630(3) 0.7143(3) 0.47341(19) 0.0304(10) Uani 1 1 d . .
H35 H 0.0753 0.7314 0.4331 0.037 Uiso 1 1 calc R .
C38 C 0.0018(3) 0.7174(3) 0.55807(18) 0.0306(10) Uani 1 1 d . .
C4 C 0.6283(3) 0.1316(3) 0.62056(18) 0.0271(9) Uani 1 1 d . .
C16 C 0.7208(3) 0.0872(3) 0.4215(2) 0.0328(10) Uani 1 1 d . .
H16 H 0.7062 0.0722 0.4616 0.039 Uiso 1 1 calc R .
C23 C 0.5851(3) 0.2307(3) 0.39886(18) 0.0294(10) Uani 1 1 d . .
C30 C 0.2745(4) 0.3977(3) 0.4869(2) 0.0378(11) Uani 1 1 d . .
H30 H 0.2753 0.3250 0.4969 0.045 Uiso 1 1 calc R .
C33 C 0.2725(3) 0.6088(3) 0.46051(18) 0.0327(10) Uani 1 1 d . .
H33 H 0.2728 0.6820 0.4518 0.039 Uiso 1 1 calc R .
C27 C 0.5136(4) 0.4031(3) 0.4064(2) 0.0360(11) Uani 1 1 d . .
H27 H 0.5171 0.4765 0.3990 0.043 Uiso 1 1 calc R .
C9 C 0.7710(4) 0.4207(4) 0.7126(2) 0.0416(12) Uani 1 1 d . .
H9 H 0.8019 0.4295 0.6768 0.050 Uiso 1 1 calc R .
C31 C 0.1975(4) 0.4615(4) 0.5048(2) 0.0396(11) Uani 1 1 d . .
H31 H 0.1458 0.4326 0.5263 0.047 Uiso 1 1 calc R .
C18 C 0.8444(4) 0.0563(4) 0.2923(2) 0.0406(12) Uani 1 1 d . .
H18 H 0.8983 0.0026 0.2986 0.049 Uiso 1 1 calc R .
C34 C 0.3484(4) 0.5439(4) 0.44241(19) 0.0338(10) Uani 1 1 d . .
H34 H 0.4000 0.5733 0.4211 0.041 Uiso 1 1 calc R .
C36 C 0.0761(4) 0.6345(3) 0.56419(19) 0.0325(10) Uani 1 1 d . .
C25 C 0.4301(4) 0.2570(4) 0.4437(2) 0.0379(11) Uani 1 1 d . .
H25 H 0.3748 0.2284 0.4626 0.045 Uiso 1 1 calc R .
C28 C 0.5897(4) 0.3372(4) 0.3887(2) 0.0378(11) Uani 1 1 d . .
H28 H 0.6449 0.3655 0.3697 0.045 Uiso 1 1 calc R .
C24 C 0.5051(4) 0.1893(4) 0.4263(2) 0.0388(11) Uani 1 1 d . .
H24 H 0.5014 0.1158 0.4332 0.047 Uiso 1 1 calc R .
C11 C 0.6528(4) 0.4802(4) 0.7777(2) 0.0444(12) Uani 1 1 d . .
H11 H 0.5979 0.5271 0.7852 0.053 Uiso 1 1 calc R .
C10 C 0.6986(4) 0.4946(4) 0.7262(2) 0.0487(13) Uani 1 1 d . .
H10 H 0.6805 0.5547 0.7002 0.058 Uiso 1 1 calc R .
C39 C -0.0542(4) 0.7385(4) 0.6057(2) 0.0426(12) Uani 1 1 d . .
H39 H -0.1059 0.7940 0.6018 0.051 Uiso 1 1 calc R .
C19 C 0.8200(4) 0.1108(4) 0.2368(2) 0.0494(13) Uani 1 1 d . .
H19 H 0.8587 0.0963 0.2048 0.059 Uiso 1 1 calc R .
C20 C 0.7387(5) 0.1873(4) 0.2273(2) 0.0535(14) Uani 1 1 d . .
H20 H 0.7217 0.2219 0.1879 0.064 Uiso 1 1 calc R .
C21 C 0.6822(4) 0.2149(4) 0.2723(2) 0.0439(12) Uani 1 1 d . .
H21 H 0.6280 0.2683 0.2656 0.053 Uiso 1 1 calc R .
C42 C 0.0985(4) 0.5721(4) 0.6168(2) 0.0539(15) Uani 1 1 d . .
H42 H 0.1493 0.5158 0.6206 0.065 Uiso 1 1 calc R .
C41 C 0.0436(5) 0.5952(5) 0.6637(2) 0.073(2) Uani 1 1 d . .
H41 H 0.0578 0.5546 0.7011 0.088 Uiso 1 1 calc R .
C40 C -0.0324(5) 0.6770(5) 0.6577(2) 0.0637(17) Uani 1 1 d . .
H40 H -0.0696 0.6899 0.6906 0.076 Uiso 1 1 calc R .
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'
Cd Cd -0.8075 1.2024 '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'
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 O1 147.47(10) . 4
O6 Cd1 O7 124.52(11) . 3_756
O6 Cd1 O2 93.46(10) . 4
O6 Cd1 N4 95.24(11) . 1_645
O6 Cd1 N1 86.11(11) . .
O1 Cd1 O2 54.09(9) 4 4
O7 Cd1 O1 87.98(10) 3_756 4
O7 Cd1 O2 141.49(10) 3_756 4
N4 Cd1 O1 85.10(11) 1_645 4
N4 Cd1 O7 90.22(12) 1_645 3_756
N4 Cd1 O2 92.52(12) 1_645 4
N1 Cd1 O1 95.40(11) . 4
N1 Cd1 O7 86.53(11) . 3_756
N1 Cd1 O2 90.41(11) . 4
N1 Cd1 N4 176.69(13) . 1_645
C1 O6 Cd1 107.6(2) . .
C14 O1 Cd1 94.0(2) . 4_556
C1 O7 Cd1 158.2(3) . 3_756
C14 O2 Cd1 90.3(2) . 4_556
C6 O3 C8 113.8(3) . .
C15 O5 H5 109.5 . .
C35 N4 Cd1 121.3(3) . 1_465
C35 N4 C38 105.0(3) . .
C38 N4 Cd1 133.6(3) . 1_465
C17 N1 Cd1 132.8(3) . .
C16 N1 Cd1 122.0(3) . .
C16 N1 C17 104.9(3) . .
C22 N2 C23 129.6(3) . .
C16 N2 C22 106.3(3) . .
C16 N2 C23 124.2(3) . .
C35 N3 C32 125.3(3) . .
C35 N3 C36 106.2(3) . .
C36 N3 C32 128.4(3) . .
O6 C1 C2 116.2(3) . .
O7 C1 O6 123.9(4) . .
O7 C1 C2 119.9(4) . .
C7 C2 C1 120.5(3) . .
C7 C2 C3 120.6(3) . .
C3 C2 C1 118.8(3) . .
C2 C7 H7 120.2 . .
C6 C7 C2 119.6(4) . .
C6 C7 H7 120.2 . .
O1 C14 O2 121.6(4) . .
O1 C14 C13 120.0(4) . .
O2 C14 C13 118.2(4) . .
C8 C13 C14 122.7(4) . .
C12 C13 C14 120.0(4) . .
C12 C13 C8 117.2(4) . .
C30 C29 C26 121.5(4) . .
C30 C29 C34 116.5(4) . .
C34 C29 C26 122.0(4) . .
O3 C8 C13 121.2(4) . .
C9 C8 O3 118.2(4) . .
C9 C8 C13 120.5(4) . .
C27 C26 C29 121.8(4) . .
C27 C26 C25 116.8(4) . .
C25 C26 C29 121.4(4) . .
C22 C17 N1 110.0(3) . .
C22 C17 C18 119.6(4) . .
C18 C17 N1 130.3(4) . .
O3 C6 C5 122.7(3) . .
C7 C6 O3 116.9(3) . .
C7 C6 C5 120.3(4) . .
C2 C3 H3 120.5 . .
C4 C3 C2 119.0(4) . .
C4 C3 H3 120.5 . .
C13 C12 H12 119.2 . .
C11 C12 C13 121.6(4) . .
C11 C12 H12 119.2 . .
C6 C5 H5A 120.1 . .
C4 C5 C6 119.7(4) . .
C4 C5 H5A 120.1 . .
C33 C32 N3 120.1(4) . .
C31 C32 N3 120.3(4) . .
C31 C32 C33 119.6(4) . .
O4 C15 O5 123.7(4) . .
O4 C15 C4 124.1(4) . .
O5 C15 C4 112.3(4) . .
C17 C22 N2 105.1(3) . .
C17 C22 C21 122.9(4) . .
C21 C22 N2 132.0(4) . .
N4 C35 N3 114.0(4) . .
N4 C35 H35 123.0 . .
N3 C35 H35 123.0 . .
C36 C38 N4 109.5(4) . .
C36 C38 C39 120.2(4) . .
C39 C38 N4 130.3(4) . .
C3 C4 C15 118.0(4) . .
C5 C4 C3 120.7(4) . .
C5 C4 C15 121.3(4) . .
N1 C16 N2 113.8(4) . .
N1 C16 H16 123.1 . .
N2 C16 H16 123.1 . .
C28 C23 N2 119.8(4) . .
C24 C23 N2 119.9(4) . .
C24 C23 C28 120.3(4) . .
C29 C30 H30 118.7 . .
C31 C30 C29 122.5(4) . .
C31 C30 H30 118.7 . .
C32 C33 H33 119.9 . .
C34 C33 C32 120.2(4) . .
C34 C33 H33 119.9 . .
C26 C27 H27 119.2 . .
C26 C27 C28 121.7(4) . .
C28 C27 H27 119.2 . .
C8 C9 H9 119.7 . .
C8 C9 C10 120.5(4) . .
C10 C9 H9 119.7 . .
C32 C31 H31 120.3 . .
C30 C31 C32 119.5(4) . .
C30 C31 H31 120.3 . .
C17 C18 H18 120.8 . .
C19 C18 C17 118.4(4) . .
C19 C18 H18 120.8 . .
C29 C34 H34 119.2 . .
C33 C34 C29 121.7(4) . .
C33 C34 H34 119.2 . .
C38 C36 N3 105.2(3) . .
C42 C36 N3 132.7(4) . .
C42 C36 C38 122.1(4) . .
C26 C25 H25 118.7 . .
C24 C25 C26 122.6(4) . .
C24 C25 H25 118.7 . .
C23 C28 C27 119.8(4) . .
C23 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C23 C24 C25 118.8(4) . .
C23 C24 H24 120.6 . .
C25 C24 H24 120.6 . .
C12 C11 H11 119.9 . .
C12 C11 C10 120.3(5) . .
C10 C11 H11 119.9 . .
C9 C10 H10 120.3 . .
C11 C10 C9 119.3(4) . .
C11 C10 H10 120.3 . .
C38 C39 H39 121.0 . .
C40 C39 C38 117.9(4) . .
C40 C39 H39 121.0 . .
C18 C19 H19 119.8 . .
C18 C19 C20 120.4(4) . .
C20 C19 H19 119.8 . .
C19 C20 H20 118.6 . .
C21 C20 C19 122.9(5) . .
C21 C20 H20 118.6 . .
C22 C21 H21 122.1 . .
C20 C21 C22 115.8(4) . .
C20 C21 H21 122.1 . .
C36 C42 H42 121.6 . .
C36 C42 C41 116.8(4) . .
C41 C42 H42 121.6 . .
C42 C41 H41 119.2 . .
C42 C41 C40 121.6(5) . .
C40 C41 H41 119.2 . .
C39 C40 C41 121.4(5) . .
C39 C40 H40 119.3 . .
C41 C40 H40 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.257(3) .
Cd1 O1 2.380(3) 4
Cd1 O7 2.300(3) 3_756
Cd1 O2 2.445(3) 4
Cd1 N4 2.288(3) 1_645
Cd1 N1 2.277(3) .
O6 C1 1.268(5) .
O1 Cd1 2.380(3) 4_556
O1 C14 1.245(5) .
O7 Cd1 2.300(3) 3_756
O7 C1 1.225(5) .
O2 Cd1 2.445(3) 4_556
O2 C14 1.270(5) .
O3 C8 1.388(5) .
O3 C6 1.383(4) .
O4 C15 1.197(5) .
O5 H5 0.8400 .
O5 C15 1.328(5) .
N4 Cd1 2.288(3) 1_465
N4 C35 1.306(5) .
N4 C38 1.397(5) .
N1 C17 1.400(5) .
N1 C16 1.304(5) .
N2 C22 1.402(5) .
N2 C16 1.359(5) .
N2 C23 1.439(5) .
N3 C32 1.436(5) .
N3 C35 1.352(5) .
N3 C36 1.401(5) .
C1 C2 1.511(5) .
C2 C7 1.392(5) .
C2 C3 1.393(5) .
C7 H7 0.9500 .
C7 C6 1.381(5) .
C14 C13 1.503(5) .
C13 C8 1.406(5) .
C13 C12 1.393(5) .
C29 C26 1.494(6) .
C29 C30 1.392(6) .
C29 C34 1.399(6) .
C8 C9 1.379(6) .
C26 C27 1.384(6) .
C26 C25 1.386(6) .
C17 C22 1.388(6) .
C17 C18 1.395(6) .
C6 C5 1.393(5) .
C3 H3 0.9500 .
C3 C4 1.389(5) .
C12 H12 0.9500 .
C12 C11 1.368(6) .
C5 H5A 0.9500 .
C5 C4 1.383(5) .
C32 C33 1.383(6) .
C32 C31 1.382(6) .
C15 C4 1.497(5) .
C22 C21 1.391(6) .
C35 H35 0.9500 .
C38 C36 1.395(6) .
C38 C39 1.397(6) .
C16 H16 0.9500 .
C23 C28 1.376(6) .
C23 C24 1.375(6) .
C30 H30 0.9500 .
C30 C31 1.379(6) .
C33 H33 0.9500 .
C33 C34 1.378(6) .
C27 H27 0.9500 .
C27 C28 1.384(6) .
C9 H9 0.9500 .
C9 C10 1.381(7) .
C31 H31 0.9500 .
C18 H18 0.9500 .
C18 C19 1.374(6) .
C34 H34 0.9500 .
C36 C42 1.376(6) .
C25 H25 0.9500 .
C25 C24 1.386(6) .
C28 H28 0.9500 .
C24 H24 0.9500 .
C11 H11 0.9500 .
C11 C10 1.379(7) .
C10 H10 0.9500 .
C39 H39 0.9500 .
C39 C40 1.358(6) .
C19 H19 0.9500 .
C19 C20 1.392(7) .
C20 H20 0.9500 .
C20 C21 1.373(6) .
C21 H21 0.9500 .
C42 H42 0.9500 .
C42 C41 1.382(7) .
C41 H41 0.9500 .
C41 C40 1.398(7) .
C40 H40 0.9500 .
