#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:34:39 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/66/7226638.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_7226638
loop_
_publ_author_name
'Yang, Jin-Xia'
'Qin, Ye-Yan'
'Ye, Run-Ping'
'Zhang, Xin'
'Yao, Yuan-Gen'
_publ_section_title
;
 Employing mixed-ligand strategy to construct a series of luminescent
 Cd(ii) compounds with structural diversities
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8309
_journal_paper_doi               10.1039/C6CE01607C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C24 H35 Cd N6 O4, 5(H2 O)'
_chemical_formula_sum            'C24 H45 Cd N6 O9'
_chemical_formula_weight         674.07
_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
_audit_update_record
;
2016-05-26 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                106.753(6)
_cell_angle_beta                 91.980(4)
_cell_angle_gamma                94.345(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3519(3)
_cell_length_b                   10.8757(8)
_cell_length_c                   18.0060(10)
_cell_measurement_reflns_used    2761
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2480
_cell_measurement_theta_min      2.6480
_cell_volume                     1558.89(16)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10104
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             702.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0888P)²+2.8748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                4351
_reflns_number_total             5471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01607c2.cif
_cod_data_source_block           compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226631--7226638.cif.
;
_cod_original_cell_volume        1558.89(15)
_cod_database_code               7226638
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
Cd1 Cd 0.49953(6) 0.00126(5) 0.24389(3) 0.0389(2) Uani 1 1 d .
C1 C 0.6363(10) 0.2563(9) 0.2461(5) 0.0560(15) Uani 1 1 d U
C2 C 0.6847(13) 0.3959(9) 0.2518(6) 0.0707(18) Uani 1 1 d U
H2A H 0.6192 0.4494 0.2893 0.085 Uiso 1 1 calc R
H2B H 0.7955 0.4162 0.2723 0.085 Uiso 1 1 calc R
C3 C 0.6708(15) 0.4328(11) 0.1792(7) 0.089(2) Uani 1 1 d U
H3A H 0.5578 0.4207 0.1621 0.106 Uiso 1 1 calc R
H3B H 0.7030 0.5244 0.1920 0.106 Uiso 1 1 calc R
C4 C 0.7578(17) 0.3696(12) 0.1146(7) 0.104(2) Uani 1 1 d U
H4A H 0.7216 0.2785 0.0985 0.125 Uiso 1 1 calc R
H4B H 0.8709 0.3781 0.1310 0.125 Uiso 1 1 calc R
C5 C 0.7380(16) 0.4257(12) 0.0397(7) 0.102(2) Uani 1 1 d U
H5A H 0.6250 0.4280 0.0262 0.123 Uiso 1 1 calc R
H5B H 0.7900 0.5125 0.0519 0.123 Uiso 1 1 calc R
C6 C 0.8170(16) 0.3354(12) -0.0286(7) 0.097(2) Uani 1 1 d U
H6A H 0.9207 0.3184 -0.0097 0.116 Uiso 1 1 calc R
H6B H 0.7509 0.2539 -0.0456 0.116 Uiso 1 1 calc R
C7 C 0.8425(14) 0.3846(11) -0.0993(6) 0.089(2) Uani 1 1 d U
H7A H 0.9176 0.4613 -0.0854 0.107 Uiso 1 1 calc R
H7B H 0.7413 0.4060 -0.1184 0.107 Uiso 1 1 calc R
C8 C 0.9132(12) 0.2710(11) -0.1649(6) 0.084(2) Uani 1 1 d U
H8A H 0.9590 0.3051 -0.2045 0.100 Uiso 1 1 calc R
H8B H 0.9975 0.2347 -0.1418 0.100 Uiso 1 1 calc R
C9 C 0.7790(11) 0.1682(10) -0.2008(5) 0.0605(15) Uani 1 1 d U
C10 C 0.6103(12) -0.2076(8) 0.0837(5) 0.063(3) Uani 1 1 d .
H10A H 0.5823 -0.2778 0.1018 0.076 Uiso 1 1 calc R
C11 C 0.6838(12) -0.2135(9) 0.0166(6) 0.068(3) Uani 1 1 d .
H11A H 0.7156 -0.2868 -0.0189 0.082 Uiso 1 1 calc R
C12 C 0.6417(9) -0.0175(7) 0.0763(4) 0.0420(17) Uani 1 1 d .
H12A H 0.6416 0.0716 0.0881 0.050 Uiso 1 1 calc R
C13 C 0.7826(9) -0.0466(9) -0.0471(4) 0.049(2) Uani 1 1 d .
H13A H 0.7465 0.0361 -0.0471 0.059 Uiso 1 1 calc R
H13B H 0.7525 -0.1071 -0.0978 0.059 Uiso 1 1 calc R
C14 C 0.9597(11) -0.0331(14) -0.0347(5) 0.092(4) Uani 1 1 d .
H14A H 0.9931 -0.1199 -0.0480 0.111 Uiso 1 1 calc R
H14B H 1.0014 0.0054 -0.0732 0.111 Uiso 1 1 calc R
C15 C 0.5025(10) 0.0952(8) 0.4343(5) 0.050(2) Uani 1 1 d .
H15A H 0.5664 0.0304 0.4377 0.060 Uiso 1 1 calc R
C16 C 0.4643(10) 0.1920(8) 0.4956(5) 0.054(2) Uani 1 1 d .
H16A H 0.4967 0.2064 0.5476 0.065 Uiso 1 1 calc R
C17 C 0.3542(9) 0.2092(8) 0.3879(5) 0.0447(18) Uani 1 1 d .
H17A H 0.2953 0.2400 0.3534 0.054 Uiso 1 1 calc R
C18 C 0.3139(9) 0.3875(8) 0.5065(5) 0.053(2) Uani 1 1 d .
H18A H 0.2585 0.3790 0.5515 0.064 Uiso 1 1 calc R
H18B H 0.2380 0.4129 0.4729 0.064 Uiso 1 1 calc R
C19 C 0.4524(10) 0.4910(8) 0.5328(5) 0.055(2) Uani 1 1 d .
H19A H 0.4105 0.5720 0.5592 0.066 Uiso 1 1 calc R
H19B H 0.5232 0.4687 0.5698 0.066 Uiso 1 1 calc R
C20 C 0.6971(9) -0.2176(7) 0.2988(4) 0.0453(17) Uani 1 1 d U
H20A H 0.6129 -0.2816 0.2805 0.054 Uiso 1 1 calc R
C21 C 0.8366(9) -0.2326(8) 0.3348(4) 0.0452(16) Uani 1 1 d U
H21A H 0.8652 -0.3068 0.3458 0.054 Uiso 1 1 calc R
C22 C 0.8416(9) -0.0390(8) 0.3254(4) 0.0464(17) Uani 1 1 d U
H22A H 0.8775 0.0457 0.3289 0.056 Uiso 1 1 calc R
C23 C 1.0780(9) -0.0820(9) 0.3986(5) 0.0556(19) Uani 1 1 d U
H23A H 1.1430 -0.1546 0.3860 0.067 Uiso 1 1 calc R
H23B H 1.1364 -0.0110 0.3857 0.067 Uiso 1 1 calc R
C24 C 1.0537(11) -0.0443(12) 0.4814(6) 0.088(3) Uani 1 1 d U
H24A H 1.0238 -0.1235 0.4940 0.105 Uiso 1 1 calc R
H24B H 1.1587 -0.0118 0.5072 0.105 Uiso 1 1 calc R
O1 O 0.7284(7) 0.1945(6) 0.2747(4) 0.0625(14) Uani 1 1 d U
O2 O 0.5013(6) 0.2064(5) 0.2143(3) 0.0543(13) Uani 1 1 d U
O3 O 0.7811(6) 0.0541(6) -0.1982(3) 0.0571(13) Uani 1 1 d U
O4 O 0.6596(7) 0.2030(6) -0.2310(4) 0.0610(14) Uani 1 1 d U
N1 N 0.5842(7) -0.0842(6) 0.1201(3) 0.0415(15) Uani 1 1 d .
N2 N 0.7011(7) -0.0913(6) 0.0121(3) 0.0409(15) Uani 1 1 d .
N3 N 0.4343(7) 0.1061(6) 0.3672(4) 0.0421(15) Uani 1 1 d .
N4 N 0.3681(7) 0.2646(6) 0.4654(4) 0.0436(15) Uani 1 1 d .
N5 N 0.6987(7) -0.0960(6) 0.2933(3) 0.0426(14) Uani 1 1 d U
N6 N 0.9261(7) -0.1174(6) 0.3516(4) 0.0432(13) Uani 1 1 d U
O1W O 0.6930(8) 0.3917(7) -0.3112(4) 0.079(2) Uani 1 1 d .
H1WB H 0.6708 0.3663 -0.2720 0.118 Uiso 1 1 d RD
H1WA H 0.7380 0.4680 -0.2941 0.118 Uiso 1 1 d RD
O2W O 1.0696(8) -0.4154(7) 0.4164(4) 0.082(2) Uani 1 1 d .
H2WA H 1.1488 -0.4257 0.3875 0.123 Uiso 1 1 d RD
H2WB H 1.0876 -0.3751 0.4644 0.123 Uiso 1 1 d RD
O3W O 0.9189(9) 0.3415(7) 0.4196(4) 0.089(2) Uani 1 1 d .
H3WA H 0.9604 0.3776 0.3879 0.134 Uiso 1 1 d RD
H3WB H 0.8663 0.2990 0.3777 0.134 Uiso 1 1 d RD
O4W O 0.9471(8) -0.1702(7) -0.2371(5) 0.097(3) Uani 1 1 d .
H4WA H 1.0476 -0.1636 -0.2431 0.146 Uiso 1 1 d RD
H4WB H 0.9244 -0.0924 -0.2210 0.146 Uiso 1 1 d RD
O5W O 0.2509(8) 0.3591(7) 0.2061(5) 0.100(3) Uani 1 1 d .
H5WA H 0.2433 0.3586 0.2530 0.150 Uiso 1 1 d RD
H5WB H 0.3472 0.3387 0.2026 0.150 Uiso 1 1 d RD
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
N3 Cd1 N1 173.6(2) . .
N3 Cd1 N5 90.5(2) . .
N1 Cd1 N5 89.8(2) . .
N3 Cd1 O3 92.5(2) . 2_655
N1 Cd1 O3 91.7(2) . 2_655
N5 Cd1 O3 136.4(2) . 2_655
N3 Cd1 O2 88.1(2) . .
N1 Cd1 O2 86.9(2) . .
N5 Cd1 O2 132.12(19) . .
O3 Cd1 O2 91.43(19) 2_655 .
N3 Cd1 O4 97.3(2) . 2_655
N1 Cd1 O4 89.1(2) . 2_655
N5 Cd1 O4 83.3(2) . 2_655
O3 Cd1 O4 53.2(2) 2_655 2_655
O2 Cd1 O4 144.2(2) . 2_655
N3 Cd1 O1 82.0(2) . .
N1 Cd1 O1 91.7(2) . .
N5 Cd1 O1 81.8(2) . .
O3 Cd1 O1 141.6(2) 2_655 .
O2 Cd1 O1 50.65(18) . .
O4 Cd1 O1 165.1(2) 2_655 .
N3 Cd1 C9 97.5(2) . 2_655
N1 Cd1 C9 88.4(2) . 2_655
N5 Cd1 C9 109.9(3) . 2_655
O3 Cd1 C9 26.7(2) 2_655 2_655
O2 Cd1 C9 117.7(3) . 2_655
O4 Cd1 C9 26.6(2) 2_655 2_655
O1 Cd1 C9 168.3(3) . 2_655
O1 C1 O2 121.5(8) . .
O1 C1 C2 119.8(8) . .
O2 C1 C2 118.7(8) . .
C3 C2 C1 116.8(8) . .
C3 C2 H2A 108.1 . .
C1 C2 H2A 108.1 . .
C3 C2 H2B 108.1 . .
C1 C2 H2B 108.1 . .
H2A C2 H2B 107.3 . .
C4 C3 C2 119.5(11) . .
C4 C3 H3A 107.4 . .
C2 C3 H3A 107.4 . .
C4 C3 H3B 107.4 . .
C2 C3 H3B 107.4 . .
H3A C3 H3B 107.0 . .
C3 C4 C5 114.0(11) . .
C3 C4 H4A 108.7 . .
C5 C4 H4A 108.7 . .
C3 C4 H4B 108.7 . .
C5 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
C6 C5 C4 107.7(10) . .
C6 C5 H5A 110.2 . .
C4 C5 H5A 110.2 . .
C6 C5 H5B 110.2 . .
C4 C5 H5B 110.2 . .
H5A C5 H5B 108.5 . .
C7 C6 C5 116.1(11) . .
C7 C6 H6A 108.3 . .
C5 C6 H6A 108.3 . .
C7 C6 H6B 108.3 . .
C5 C6 H6B 108.3 . .
H6A C6 H6B 107.4 . .
C6 C7 C8 107.1(10) . .
C6 C7 H7A 110.3 . .
C8 C7 H7A 110.3 . .
C6 C7 H7B 110.3 . .
C8 C7 H7B 110.3 . .
H7A C7 H7B 108.5 . .
C9 C8 C7 108.9(8) . .
C9 C8 H8A 109.9 . .
C7 C8 H8A 109.9 . .
C9 C8 H8B 109.9 . .
C7 C8 H8B 109.9 . .
H8A C8 H8B 108.3 . .
O4 C9 O3 120.7(8) . .
O4 C9 C8 116.6(9) . .
O3 C9 C8 122.6(10) . .
O4 C9 Cd1 61.0(4) . 2_655
O3 C9 Cd1 60.2(4) . 2_655
C8 C9 Cd1 169.7(7) . 2_655
N1 C10 C11 109.7(8) . .
N1 C10 H10A 125.2 . .
C11 C10 H10A 125.2 . .
N2 C11 C10 106.1(8) . .
N2 C11 H11A 126.9 . .
C10 C11 H11A 126.9 . .
N1 C12 N2 112.4(7) . .
N1 C12 H12A 123.8 . .
N2 C12 H12A 123.8 . .
N2 C13 C14 112.9(6) . .
N2 C13 H13A 109.0 . .
C14 C13 H13A 109.0 . .
N2 C13 H13B 109.0 . .
C14 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
C14 C14 C13 123.7(13) 2_755 .
C14 C14 H14A 106.4 2_755 .
C13 C14 H14A 106.4 . .
C14 C14 H14B 106.4 2_755 .
C13 C14 H14B 106.4 . .
H14A C14 H14B 106.5 . .
C16 C15 N3 110.4(7) . .
C16 C15 H15A 124.8 . .
N3 C15 H15A 124.8 . .
C15 C16 N4 105.9(7) . .
C15 C16 H16A 127.0 . .
N4 C16 H16A 127.0 . .
N3 C17 N4 111.6(7) . .
N3 C17 H17A 124.2 . .
N4 C17 H17A 124.2 . .
N4 C18 C19 111.7(6) . .
N4 C18 H18A 109.3 . .
C19 C18 H18A 109.3 . .
N4 C18 H18B 109.3 . .
C19 C18 H18B 109.3 . .
H18A C18 H18B 107.9 . .
C19 C19 C18 113.1(9) 2_666 .
C19 C19 H19A 109.0 2_666 .
C18 C19 H19A 109.0 . .
C19 C19 H19B 109.0 2_666 .
C18 C19 H19B 109.0 . .
H19A C19 H19B 107.8 . .
N5 C20 C21 110.0(7) . .
N5 C20 H20A 125.0 . .
C21 C20 H20A 125.0 . .
C20 C21 N6 106.1(7) . .
C20 C21 H21A 126.9 . .
N6 C21 H21A 126.9 . .
N6 C22 N5 111.8(7) . .
N6 C22 H22A 124.1 . .
N5 C22 H22A 124.1 . .
C24 C23 N6 112.2(7) . .
C24 C23 H23A 109.2 . .
N6 C23 H23A 109.2 . .
C24 C23 H23B 109.2 . .
N6 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
C24 C24 C23 125.1(13) 2_756 .
C24 C24 H24A 106.0 2_756 .
C23 C24 H24A 106.0 . .
C24 C24 H24B 106.0 2_756 .
C23 C24 H24B 106.0 . .
H24A C24 H24B 106.3 . .
C1 O1 Cd1 88.8(5) . .
C1 O2 Cd1 98.8(5) . .
C9 O3 Cd1 93.1(5) . 2_655
C9 O4 Cd1 92.4(5) . 2_655
C12 N1 C10 105.4(6) . .
C12 N1 Cd1 125.2(5) . .
C10 N1 Cd1 128.5(5) . .
C12 N2 C11 106.4(6) . .
C12 N2 C13 126.5(7) . .
C11 N2 C13 126.9(7) . .
C17 N3 C15 105.4(6) . .
C17 N3 Cd1 126.6(5) . .
C15 N3 Cd1 126.3(5) . .
C17 N4 C16 106.7(7) . .
C17 N4 C18 126.1(7) . .
C16 N4 C18 126.5(7) . .
C22 N5 C20 104.8(6) . .
C22 N5 Cd1 125.8(5) . .
C20 N5 Cd1 129.4(5) . .
C22 N6 C21 107.3(6) . .
C22 N6 C23 126.2(7) . .
C21 N6 C23 126.1(7) . .
H1WB O1W H1WA 107.2 . .
H2WA O2W H2WB 118.4 . .
H3WA O3W H3WB 79.4 . .
H4WA O4W H4WB 103.7 . .
H5WA O5W H5WB 95.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.290(6) .
Cd1 N1 2.312(6) .
Cd1 N5 2.321(6) .
Cd1 O3 2.429(5) 2_655
Cd1 O2 2.438(6) .
Cd1 O4 2.447(6) 2_655
Cd1 O1 2.651(6) .
Cd1 C9 2.795(9) 2_655
C1 O1 1.249(10) .
C1 O2 1.255(10) .
C1 C2 1.515(12) .
C2 C3 1.477(14) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.423(15) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.641(16) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.539(16) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.533(15) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.608(15) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.506(12) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O4 1.253(11) .
C9 O3 1.257(11) .
C9 Cd1 2.795(9) 2_655
C10 N1 1.350(10) .
C10 C11 1.361(12) .
C10 H10A 0.9300 .
C11 N2 1.352(11) .
C11 H11A 0.9300 .
C12 N1 1.298(9) .
C12 N2 1.339(9) .
C12 H12A 0.9300 .
C13 N2 1.461(9) .
C13 C14 1.478(12) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C14 1.372(19) 2_755
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.354(11) .
C15 N3 1.359(10) .
C15 H15A 0.9300 .
C16 N4 1.370(10) .
C16 H16A 0.9300 .
C17 N3 1.317(10) .
C17 N4 1.347(10) .
C17 H17A 0.9300 .
C18 N4 1.444(9) .
C18 C19 1.513(11) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C19 1.495(15) 2_666
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N5 1.354(9) .
C20 C21 1.358(10) .
C20 H20A 0.9300 .
C21 N6 1.358(10) .
C21 H21A 0.9300 .
C22 N6 1.322(9) .
C22 N5 1.333(9) .
C22 H22A 0.9300 .
C23 C24 1.454(13) .
C23 N6 1.462(9) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C24 1.41(2) 2_756
C24 H24A 0.9700 .
C24 H24B 0.9700 .
O3 Cd1 2.429(5) 2_655
O4 Cd1 2.447(6) 2_655
O1W H1WB 0.8501 .
O1W H1WA 0.8500 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
O3W H3WA 0.8500 .
O3W H3WB 0.8500 .
O4W H4WA 0.8500 .
O4W H4WB 0.8499 .
O5W H5WA 0.8500 .
O5W H5WB 0.8500 .
