#------------------------------------------------------------------------------
#$Date: 2016-04-05 20:04:25 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181705 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/82/7038231.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_7038231
loop_
_publ_author_name
'Xing, Kai'
'Fan, Ruiqing'
'Gao, Song'
'Wang, Xinming'
'Du, Xi'
'Wang, Ping'
'Fang, Ru'
'Yang, Yulin'
_publ_section_title
;
 Controllable synthesis of Zn/Cd(ii) coordination polymers: dual-emissive
 luminescent properties, and tailoring emission tendency under varying
 excitation energies.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4863
_journal_page_last               4878
_journal_paper_doi               10.1039/c5dt04759e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C50 H36 Cd3 N4 O17'
_chemical_formula_weight         1302.03
_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
;
2016-01-09 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                95.331(7)
_cell_angle_beta                 106.021(7)
_cell_angle_gamma                118.084(6)
_cell_formula_units_Z            2
_cell_length_a                   13.862(3)
_cell_length_b                   14.477(3)
_cell_length_c                   14.664(4)
_cell_measurement_reflns_used    8699
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.00
_cell_volume                     2407.7(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      289(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_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  0.1016
_diffrn_reflns_av_sigmaI/netI    0.1412
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20418
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_T_max  0.7212
_exptl_absorpt_correction_T_min  0.7125
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0547
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                4680
_reflns_number_total             8699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04759e2.cif
_cod_data_source_block           xk
_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 7038227--7038231.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7038231
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 0.62151(6) 0.71356(6) 0.41856(5) 0.0311(2) Uani 1 1 d .
Cd2 Cd 0.52645(6) 0.72488(5) 0.16923(5) 0.0304(2) Uani 1 1 d .
Cd3 Cd 0.28356(6) 0.79385(6) 0.13661(5) 0.0345(2) Uani 1 1 d .
O1 O 0.4449(6) 0.9744(6) 0.1631(6) 0.058(2) Uani 1 1 d .
O2 O 0.4826(5) 0.8589(5) 0.2282(5) 0.0389(17) Uani 1 1 d .
O3 O 0.6856(7) 0.8881(5) 0.4248(5) 0.0516(19) Uani 1 1 d .
O4 O 0.6959(6) 0.8635(6) 0.2777(6) 0.051(2) Uani 1 1 d .
O5 O 0.9109(5) 1.1007(5) 0.4647(5) 0.0432(17) Uani 1 1 d .
O6 O 0.1512(7) 0.8583(7) 0.1468(6) 0.062(2) Uani 1 1 d .
O7 O 0.2523(6) 0.8369(6) 0.2771(6) 0.056(2) Uani 1 1 d .
O8 O 0.4494(6) 0.5293(5) 0.3648(5) 0.0412(17) Uani 1 1 d .
O9 O 0.4498(5) 0.6466(5) 0.2796(5) 0.0319(15) Uani 1 1 d .
O10 O 0.1995(6) 0.6169(5) 0.1530(5) 0.0426(17) Uani 1 1 d .
O11 O 0.3288(5) 0.6479(5) 0.0812(5) 0.0372(16) Uani 1 1 d .
O12 O 0.0984(5) 0.4173(5) -0.0363(4) 0.0362(16) Uani 1 1 d .
O13 O 0.6792(6) 0.6341(6) 0.3201(5) 0.0492(19) Uani 1 1 d .
O14 O 0.6159(6) 0.6323(6) 0.1646(5) 0.0480(18) Uani 1 1 d .
O1W O 0.416(2) 0.8636(17) 0.4494(17) 0.283(11) Uani 1 1 d .
H1WB H 0.4826 0.8926 0.4440 0.424 Uiso 1 1 d R
H1WC H 0.4179 0.9045 0.4964 0.424 Uiso 1 1 d R
O2W O 0.1011(13) 0.9855(11) 0.0287(11) 0.168(6) Uani 1 1 d .
H2WB H 0.0927 0.9550 -0.0277 0.202 Uiso 1 1 d R
H2WA H 0.1489 1.0534 0.0424 0.252 Uiso 1 1 d R
O3W O 0.2375(11) 0.6285(9) 0.3782(9) 0.133(4) Uani 1 1 d .
H3WB H 0.1760 0.5999 0.3923 0.199 Uiso 1 1 d R
H3WC H 0.2345 0.5813 0.3366 0.199 Uiso 1 1 d R
N1 N 0.5577(7) 0.7382(6) 0.5458(6) 0.0356(19) Uani 1 1 d .
N2 N 0.5364(8) 0.7513(7) 1.0223(6) 0.046(2) Uani 1 1 d .
N3 N 0.1968(7) 0.7662(7) -0.0280(6) 0.040(2) Uani 1 1 d .
N4 N 0.7801(7) 0.7288(7) 0.5419(6) 0.039(2) Uani 1 1 d .
C1 C 0.8235(8) 1.1173(8) 0.4102(7) 0.038(2) Uani 1 1 d .
C2 C 0.7188(8) 1.0299(7) 0.3487(7) 0.030(2) Uani 1 1 d .
C3 C 0.6966(8) 0.9177(8) 0.3502(8) 0.040(2) Uani 1 1 d .
C4 C 0.6339(8) 1.0447(7) 0.2851(7) 0.037(2) Uani 1 1 d .
C5 C 0.5131(8) 0.9539(8) 0.2207(7) 0.038(2) Uani 1 1 d .
C6 C 0.6619(10) 1.1529(8) 0.2883(9) 0.056(3) Uani 1 1 d .
H6A H 0.6087 1.1659 0.2460 0.067 Uiso 1 1 calc R
C7 C 0.7670(11) 1.2385(10) 0.3535(11) 0.071(4) Uani 1 1 d .
H7A H 0.7829 1.3089 0.3564 0.085 Uiso 1 1 calc R
C8 C 0.8495(9) 1.2221(8) 0.4147(9) 0.053(3) Uani 1 1 d .
H8A H 0.9209 1.2806 0.4581 0.064 Uiso 1 1 calc R
C9 C 0.9340(8) 1.1078(7) 0.5641(8) 0.037(2) Uani 1 1 d .
C10 C 0.8639(8) 1.1170(7) 0.6116(8) 0.038(2) Uani 1 1 d .
H10A H 0.7980 1.1189 0.5769 0.046 Uiso 1 1 calc R
C11 C 0.8931(8) 1.1232(7) 0.7117(7) 0.035(2) Uani 1 1 d .
C12 C 0.1741(9) 0.8586(8) 0.2351(8) 0.043(3) Uani 1 1 d .
C13 C 0.9918(8) 1.1192(8) 0.7605(8) 0.042(3) Uani 1 1 d .
H13A H 1.0127 1.1239 0.8275 0.051 Uiso 1 1 calc R
C14 C 1.0593(9) 1.1083(8) 0.7116(8) 0.048(3) Uani 1 1 d .
H14A H 1.1245 1.1048 0.7454 0.058 Uiso 1 1 calc R
C15 C 1.0302(8) 1.1026(7) 0.6124(8) 0.041(3) Uani 1 1 d .
H15A H 1.0754 1.0954 0.5790 0.050 Uiso 1 1 calc R
C16 C 0.1589(8) 0.3942(8) 0.0414(7) 0.033(2) Uani 1 1 d .
C17 C 0.2429(7) 0.4800(7) 0.1236(6) 0.027(2) Uani 1 1 d .
C18 C 0.2591(8) 0.5900(7) 0.1209(7) 0.033(2) Uani 1 1 d .
C19 C 0.3016(7) 0.4575(7) 0.2039(7) 0.028(2) Uani 1 1 d .
C20 C 0.4040(8) 0.5480(8) 0.2889(7) 0.032(2) Uani 1 1 d .
C21 C 0.2702(8) 0.3530(7) 0.2037(8) 0.038(2) Uani 1 1 d .
H21A H 0.3069 0.3380 0.2586 0.045 Uiso 1 1 calc R
C22 C 0.1842(10) 0.2694(9) 0.1223(8) 0.049(3) Uani 1 1 d .
H22A H 0.1631 0.1984 0.1231 0.059 Uiso 1 1 calc R
C23 C 0.1294(9) 0.2893(8) 0.0407(8) 0.045(3) Uani 1 1 d .
H23A H 0.0730 0.2326 -0.0147 0.054 Uiso 1 1 calc R
C24 C 0.1186(8) 0.4100(7) -0.1230(7) 0.029(2) Uani 1 1 d .
C25 C 0.2083(8) 0.3972(7) -0.1344(7) 0.033(2) Uani 1 1 d .
H25A H 0.2596 0.3924 -0.0815 0.040 Uiso 1 1 calc R
C26 C 0.2206(8) 0.3918(7) -0.2232(7) 0.032(2) Uani 1 1 d .
C27 C 0.6836(8) 0.6263(8) 0.2371(8) 0.035(2) Uani 1 1 d .
C28 C 0.1457(9) 0.3989(8) -0.3020(7) 0.043(3) Uani 1 1 d .
H28A H 0.1554 0.3964 -0.3623 0.051 Uiso 1 1 calc R
C29 C 0.0543(9) 0.4099(8) -0.2902(7) 0.045(3) Uani 1 1 d .
H29A H 0.0028 0.4148 -0.3429 0.053 Uiso 1 1 calc R
C30 C 0.0408(8) 0.4134(7) -0.2013(7) 0.035(2) Uani 1 1 d .
H30A H -0.0215 0.4181 -0.1942 0.042 Uiso 1 1 calc R
C31 C 0.4913(9) 0.6505(8) 0.5715(7) 0.043(3) Uani 1 1 d .
H31A H 0.4505 0.5836 0.5257 0.051 Uiso 1 1 calc R
C32 C 0.4797(9) 0.6530(9) 0.6596(8) 0.044(3) Uani 1 1 d .
H32A H 0.4319 0.5888 0.6728 0.052 Uiso 1 1 calc R
C33 C 0.5380(8) 0.7500(7) 0.7307(7) 0.030(2) Uani 1 1 d .
C34 C 0.6059(9) 0.8438(8) 0.7049(8) 0.043(3) Uani 1 1 d .
H34A H 0.6455 0.9118 0.7489 0.052 Uiso 1 1 calc R
C35 C 0.6124(10) 0.8329(8) 0.6140(8) 0.047(3) Uani 1 1 d .
H35A H 0.6582 0.8958 0.5979 0.056 Uiso 1 1 calc R
C36 C 0.5375(8) 0.7528(7) 0.8310(7) 0.033(2) Uani 1 1 d .
C37 C 0.4524(16) 0.6738(13) 0.8502(13) 0.115(6) Uani 1 1 d .
H37A H 0.3922 0.6135 0.7993 0.138 Uiso 1 1 calc R
C38 C 0.4513(19) 0.6793(15) 0.9452(14) 0.137(8) Uani 1 1 d .
H38A H 0.3842 0.6272 0.9532 0.164 Uiso 1 1 calc R
C39 C 0.6114(13) 0.8303(11) 1.0018(11) 0.082(4) Uani 1 1 d .
H39A H 0.6693 0.8906 1.0536 0.098 Uiso 1 1 calc R
C40 C 0.6146(13) 0.8349(11) 0.9098(11) 0.081(4) Uani 1 1 d .
H40A H 0.6728 0.8976 0.9023 0.098 Uiso 1 1 calc R
C41 C 0.2184(10) 0.8489(9) -0.0675(9) 0.054(3) Uani 1 1 d .
H41A H 0.2883 0.9143 -0.0337 0.064 Uiso 1 1 calc R
C42 C 0.1452(10) 0.8459(9) -0.1550(9) 0.057(3) Uani 1 1 d .
H42A H 0.1644 0.9077 -0.1780 0.068 Uiso 1 1 calc R
C43 C 0.0428(8) 0.7485(8) -0.2074(7) 0.039(2) Uani 1 1 d .
C44 C 0.0222(9) 0.6600(8) -0.1700(8) 0.045(3) Uani 1 1 d .
H44A H -0.0442 0.5922 -0.2041 0.054 Uiso 1 1 calc R
C45 C 0.1004(9) 0.6732(8) -0.0827(7) 0.040(2) Uani 1 1 d .
H45A H 0.0850 0.6120 -0.0594 0.048 Uiso 1 1 calc R
C46 C -0.0454(8) 0.7412(8) -0.2977(7) 0.035(2) Uani 1 1 d .
C47 C 0.9439(9) 0.8295(8) 0.6918(8) 0.047(3) Uani 1 1 d .
H47A H 0.9962 0.8957 0.7387 0.071 Uiso 1 1 calc R
C48 C 0.8569(9) 0.8208(8) 0.6129(8) 0.047(3) Uani 1 1 d .
H48A H 0.8510 0.8817 0.6084 0.056 Uiso 1 1 calc R
C49 C 0.7944(9) 0.6445(8) 0.5515(7) 0.042(3) Uani 1 1 d .
H49A H 0.7442 0.5802 0.5020 0.051 Uiso 1 1 calc R
C50 C 0.8769(9) 0.6468(8) 0.6285(7) 0.042(3) Uani 1 1 d .
H50A H 0.8812 0.5849 0.6315 0.063 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'
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
O3 Cd1 O13 114.4(3) . .
O3 Cd1 N4 100.6(3) . .
O13 Cd1 N4 82.5(3) . .
O3 Cd1 N1 86.6(3) . .
O13 Cd1 N1 157.3(3) . .
N4 Cd1 N1 85.4(3) . .
O3 Cd1 O9 95.1(2) . .
O13 Cd1 O9 85.9(2) . .
N4 Cd1 O9 163.3(2) . .
N1 Cd1 O9 101.3(2) . .
O3 Cd1 O8 145.7(2) . .
O13 Cd1 O8 81.9(2) . .
N4 Cd1 O8 111.8(3) . .
N1 Cd1 O8 85.0(3) . .
O9 Cd1 O8 54.4(2) . .
O14 Cd2 O4 88.4(2) . .
O14 Cd2 N2 88.3(3) . 1_554
O4 Cd2 N2 103.9(3) . 1_554
O14 Cd2 O9 93.4(2) . .
O4 Cd2 O9 97.4(3) . .
N2 Cd2 O9 158.7(3) 1_554 .
O14 Cd2 O11 121.4(2) . .
O4 Cd2 O11 150.0(2) . .
N2 Cd2 O11 81.3(3) 1_554 .
O9 Cd2 O11 79.7(2) . .
O14 Cd2 O2 160.5(2) . .
O4 Cd2 O2 73.7(2) . .
N2 Cd2 O2 103.2(3) 1_554 .
O9 Cd2 O2 81.5(2) . .
O11 Cd2 O2 76.3(2) . .
N3 Cd3 O7 136.5(3) . .
N3 Cd3 O10 101.8(3) . .
O7 Cd3 O10 85.8(3) . .
N3 Cd3 O2 128.3(3) . .
O7 Cd3 O2 91.3(2) . .
O10 Cd3 O2 99.6(2) . .
N3 Cd3 O1 95.8(3) . .
O7 Cd3 O1 94.2(3) . .
O10 Cd3 O1 154.3(2) . .
O2 Cd3 O1 54.8(2) . .
N3 Cd3 O6 82.8(3) . .
O7 Cd3 O6 54.4(3) . .
O10 Cd3 O6 107.6(2) . .
O2 Cd3 O6 133.0(2) . .
O1 Cd3 O6 92.9(3) . .
N3 Cd3 O11 84.0(2) . .
O7 Cd3 O11 130.4(2) . .
O10 Cd3 O11 53.1(2) . .
O2 Cd3 O11 72.6(2) . .
O1 Cd3 O11 111.3(2) . .
O6 Cd3 O11 153.4(2) . .
N3 Cd3 C5 116.1(3) . .
O7 Cd3 C5 90.3(3) . .
O10 Cd3 C5 127.0(3) . .
O2 Cd3 C5 27.6(2) . .
O1 Cd3 C5 27.4(2) . .
O6 Cd3 C5 112.4(3) . .
O11 Cd3 C5 94.1(2) . .
N3 Cd3 C12 109.2(3) . .
O7 Cd3 C12 27.6(3) . .
O10 Cd3 C12 96.4(3) . .
O2 Cd3 C12 114.4(3) . .
O1 Cd3 C12 95.3(3) . .
O6 Cd3 C12 26.9(3) . .
O11 Cd3 C12 149.2(3) . .
C5 Cd3 C12 103.9(3) . .
C5 O1 Cd3 90.0(6) . .
C5 O2 Cd3 92.1(5) . .
C5 O2 Cd2 133.3(6) . .
Cd3 O2 Cd2 107.0(2) . .
C3 O3 Cd1 117.6(7) . .
C3 O4 Cd2 120.1(6) . .
C9 O5 C1 120.3(7) . .
C12 O6 Cd3 90.2(6) . .
C12 O7 Cd3 95.8(6) . .
C20 O8 Cd1 90.9(6) . .
C20 O9 Cd2 132.9(5) . .
C20 O9 Cd1 93.8(5) . .
Cd2 O9 Cd1 101.0(2) . .
C18 O10 Cd3 97.8(6) . .
C18 O11 Cd2 116.3(6) . .
C18 O11 Cd3 85.0(5) . .
Cd2 O11 Cd3 103.9(2) . .
C24 O12 C16 118.6(7) . .
C27 O13 Cd1 139.9(6) . .
C27 O14 Cd2 126.1(6) . .
H1WB O1W H1WC 109.5 . .
H2WB O2W H2WA 109.8 . .
H3WB O3W H3WC 109.5 . .
C31 N1 C35 115.4(8) . .
C31 N1 Cd1 118.0(6) . .
C35 N1 Cd1 123.0(6) . .
C39 N2 C38 112.3(12) . .
C39 N2 Cd2 130.2(9) . 1_556
C38 N2 Cd2 117.4(9) . 1_556
C41 N3 C45 114.8(9) . .
C41 N3 Cd3 120.9(7) . .
C45 N3 Cd3 121.5(7) . .
C48 N4 C49 115.8(8) . .
C48 N4 Cd1 121.4(6) . .
C49 N4 Cd1 122.6(7) . .
C2 C1 C8 122.2(9) . .
C2 C1 O5 119.1(8) . .
C8 C1 O5 118.5(9) . .
C1 C2 C4 120.3(8) . .
C1 C2 C3 118.7(8) . .
C4 C2 C3 121.0(8) . .
O3 C3 O4 125.0(10) . .
O3 C3 C2 117.1(9) . .
O4 C3 C2 117.8(10) . .
C2 C4 C6 117.3(9) . .
C2 C4 C5 124.0(8) . .
C6 C4 C5 118.4(9) . .
O1 C5 O2 121.9(9) . .
O1 C5 C4 119.6(9) . .
O2 C5 C4 118.4(9) . .
O1 C5 Cd3 62.6(5) . .
O2 C5 Cd3 60.3(5) . .
C4 C5 Cd3 168.5(7) . .
C7 C6 C4 120.4(10) . .
C7 C6 H6A 119.8 . .
C4 C6 H6A 119.8 . .
C6 C7 C8 121.2(11) . .
C6 C7 H7A 119.4 . .
C8 C7 H7A 119.4 . .
C1 C8 C7 118.4(11) . .
C1 C8 H8A 120.8 . .
C7 C8 H8A 120.8 . .
C15 C9 O5 115.1(8) . .
C15 C9 C10 121.8(10) . .
O5 C9 C10 123.0(9) . .
C9 C10 C11 119.4(9) . .
C9 C10 H10A 120.3 . .
C11 C10 H10A 120.3 . .
C13 C11 C10 118.4(8) . .
C13 C11 C12 121.1(10) . 2_676
C10 C11 C12 120.3(9) . 2_676
O6 C12 O7 119.4(9) . .
O6 C12 C11 120.0(10) . 2_676
O7 C12 C11 120.5(10) . 2_676
O6 C12 Cd3 62.9(5) . .
O7 C12 Cd3 56.6(5) . .
C11 C12 Cd3 171.7(7) 2_676 .
C14 C13 C11 121.3(10) . .
C14 C13 H13A 119.4 . .
C11 C13 H13A 119.4 . .
C13 C14 C15 120.0(10) . .
C13 C14 H14A 120.0 . .
C15 C14 H14A 120.0 . .
C9 C15 C14 119.0(9) . .
C9 C15 H15A 120.5 . .
C14 C15 H15A 120.5 . .
C23 C16 O12 121.0(9) . .
C23 C16 C17 121.3(9) . .
O12 C16 C17 117.4(8) . .
C16 C17 C19 118.2(8) . .
C16 C17 C18 117.0(8) . .
C19 C17 C18 124.7(8) . .
O10 C18 O11 123.5(8) . .
O10 C18 C17 118.4(8) . .
O11 C18 C17 118.0(8) . .
C21 C19 C17 120.2(9) . .
C21 C19 C20 119.2(9) . .
C17 C19 C20 120.6(8) . .
O8 C20 O9 119.9(9) . .
O8 C20 C19 121.1(9) . .
O9 C20 C19 118.8(8) . .
C19 C21 C22 120.2(10) . .
C19 C21 H21A 119.9 . .
C22 C21 H21A 119.9 . .
C23 C22 C21 121.0(10) . .
C23 C22 H22A 119.5 . .
C21 C22 H22A 119.5 . .
C22 C23 C16 119.0(10) . .
C22 C23 H23A 120.5 . .
C16 C23 H23A 120.5 . .
C30 C24 O12 115.1(8) . .
C30 C24 C25 120.3(9) . .
O12 C24 C25 124.6(8) . .
C26 C25 C24 119.7(9) . .
C26 C25 H25A 120.1 . .
C24 C25 H25A 120.1 . .
C25 C26 C28 120.8(8) . .
C25 C26 C27 119.9(8) . 2_665
C28 C26 C27 119.2(9) . 2_665
O13 C27 O14 124.7(8) . .
O13 C27 C26 116.9(9) . 2_665
O14 C27 C26 118.4(9) . 2_665
C26 C28 C29 119.0(9) . .
C26 C28 H28A 120.5 . .
C29 C28 H28A 120.5 . .
C30 C29 C28 120.1(9) . .
C30 C29 H29A 120.0 . .
C28 C29 H29A 120.0 . .
C24 C30 C29 120.0(9) . .
C24 C30 H30A 120.0 . .
C29 C30 H30A 120.0 . .
N1 C31 C32 124.1(10) . .
N1 C31 H31A 118.0 . .
C32 C31 H31A 118.0 . .
C31 C32 C33 120.6(10) . .
C31 C32 H32A 119.7 . .
C33 C32 H32A 119.7 . .
C32 C33 C34 116.6(9) . .
C32 C33 C36 121.3(8) . .
C34 C33 C36 121.9(8) . .
C35 C34 C33 118.4(9) . .
C35 C34 H34A 120.8 . .
C33 C34 H34A 120.8 . .
N1 C35 C34 124.8(9) . .
N1 C35 H35A 117.6 . .
C34 C35 H35A 117.6 . .
C37 C36 C40 112.6(12) . .
C37 C36 C33 121.9(11) . .
C40 C36 C33 125.3(10) . .
C36 C37 C38 121.2(16) . .
C36 C37 H37A 119.4 . .
C38 C37 H37A 119.4 . .
N2 C38 C37 124.6(16) . .
N2 C38 H38A 117.7 . .
C37 C38 H38A 117.7 . .
N2 C39 C40 125.7(14) . .
N2 C39 H39A 117.2 . .
C40 C39 H39A 117.2 . .
C36 C40 C39 122.1(13) . .
C36 C40 H40A 118.9 . .
C39 C40 H40A 118.9 . .
N3 C41 C42 125.1(10) . .
N3 C41 H41A 117.4 . .
C42 C41 H41A 117.4 . .
C41 C42 C43 118.0(10) . .
C41 C42 H42A 121.0 . .
C43 C42 H42A 121.0 . .
C44 C43 C42 117.6(9) . .
C44 C43 C46 121.3(9) . .
C42 C43 C46 121.1(9) . .
C45 C44 C43 119.1(10) . .
C45 C44 H44A 120.5 . .
C43 C44 H44A 120.5 . .
N3 C45 C44 125.2(9) . .
N3 C45 H45A 117.4 . .
C44 C45 H45A 117.4 . .
C47 C46 C50 116.7(9) 1_454 1_454
C47 C46 C43 120.2(9) 1_454 .
C50 C46 C43 123.0(9) 1_454 .
C48 C47 C46 120.4(10) . 1_656
C48 C47 H47A 119.8 . .
C46 C47 H47A 119.8 1_656 .
N4 C48 C47 123.0(9) . .
N4 C48 H48A 118.5 . .
C47 C48 H48A 118.5 . .
N4 C49 C50 124.3(10) . .
N4 C49 H49A 117.8 . .
C50 C49 H49A 117.8 . .
C49 C50 C46 119.7(9) . 1_656
C49 C50 H50A 120.2 . .
C46 C50 H50A 120.2 1_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.232(7) .
Cd1 O13 2.289(6) .
Cd1 N4 2.330(8) .
Cd1 N1 2.340(8) .
Cd1 O9 2.354(6) .
Cd1 O8 2.451(6) .
Cd2 O14 2.220(6) .
Cd2 O4 2.232(7) .
Cd2 N2 2.252(9) 1_554
Cd2 O9 2.278(6) .
Cd2 O11 2.307(6) .
Cd2 O2 2.444(6) .
Cd3 N3 2.280(8) .
Cd3 O7 2.308(7) .
Cd3 O10 2.331(6) .
Cd3 O2 2.361(6) .
Cd3 O1 2.410(7) .
Cd3 O6 2.448(7) .
Cd3 O11 2.594(6) .
Cd3 C5 2.716(10) .
Cd3 C12 2.749(10) .
O1 C5 1.251(11) .
O2 C5 1.260(11) .
O3 C3 1.232(12) .
O4 C3 1.256(12) .
O5 C9 1.386(11) .
O5 C1 1.392(11) .
O6 C12 1.244(12) .
O7 C12 1.280(12) .
O8 C20 1.240(10) .
O9 C20 1.300(11) .
O10 C18 1.242(10) .
O11 C18 1.270(11) .
O12 C24 1.381(10) .
O12 C16 1.386(10) .
O13 C27 1.233(11) .
O14 C27 1.250(11) .
O1W H1WB 0.8500 .
O1W H1WC 0.8500 .
O2W H2WB 0.8500 .
O2W H2WA 0.8500 .
O3W H3WB 0.8500 .
O3W H3WC 0.8500 .
N1 C31 1.334(11) .
N1 C35 1.343(12) .
N2 C39 1.264(15) .
N2 C38 1.28(2) .
N2 Cd2 2.252(9) 1_556
N3 C41 1.321(12) .
N3 C45 1.325(12) .
N4 C48 1.337(12) .
N4 C49 1.338(11) .
C1 C2 1.363(13) .
C1 C8 1.376(13) .
C2 C4 1.403(12) .
C2 C3 1.508(13) .
C4 C6 1.418(13) .
C4 C5 1.499(13) .
C6 C7 1.373(16) .
C6 H6A 0.9300 .
C7 C8 1.377(15) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 C15 1.366(13) .
C9 C10 1.388(13) .
C10 C11 1.393(13) .
C10 H10A 0.9300 .
C11 C13 1.389(13) .
C11 C12 1.464(13) 2_676
C12 C11 1.464(13) 2_676
C13 C14 1.380(14) .
C13 H13A 0.9300 .
C14 C15 1.381(14) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C23 1.372(13) .
C16 C17 1.392(12) .
C17 C19 1.394(12) .
C17 C18 1.506(12) .
C19 C21 1.363(12) .
C19 C20 1.502(13) .
C21 C22 1.377(14) .
C21 H21A 0.9300 .
C22 C23 1.364(14) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C24 C30 1.364(12) .
C24 C25 1.391(12) .
C25 C26 1.359(12) .
C25 H25A 0.9300 .
C26 C28 1.373(13) .
C26 C27 1.529(12) 2_665
C27 C26 1.529(12) 2_665
C28 C29 1.403(12) .
C28 H28A 0.9300 .
C29 C30 1.366(13) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 C32 1.344(13) .
C31 H31A 0.9300 .
C32 C33 1.380(13) .
C32 H32A 0.9300 .
C33 C34 1.400(13) .
C33 C36 1.470(12) .
C34 C35 1.361(13) .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
C36 C37 1.323(17) .
C36 C40 1.325(16) .
C37 C38 1.39(2) .
C37 H37A 0.9300 .
C38 H38A 0.9300 .
C39 C40 1.369(18) .
C39 H39A 0.9300 .
C40 H40A 0.9300 .
C41 C42 1.381(14) .
C41 H41A 0.9300 .
C42 C43 1.381(14) .
C42 H42A 0.9300 .
C43 C44 1.376(13) .
C43 C46 1.489(13) .
C44 C45 1.359(13) .
C44 H44A 0.9300 .
C45 H45A 0.9300 .
C46 C47 1.372(13) 1_454
C46 C50 1.377(13) 1_454
C47 C48 1.367(14) .
C47 C46 1.372(13) 1_656
C47 H47A 0.9300 .
C48 H48A 0.9300 .
C49 C50 1.353(13) .
C49 H49A 0.9300 .
C50 C46 1.377(13) 1_656
C50 H50A 0.9300 .
