#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:02:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179649 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/02/4510274.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_4510274
loop_
_publ_author_name
'Parshamoni, Srinivasulu'
'Sanda, Suresh'
'Jena, Himanshu Sekhar'
'Tomar, Kapil'
'Konar, Sanjit'
_publ_section_title
;
 Exploration of Structural Topologies in Metal--Organic Frameworks Based
 on 3-(4-Carboxyphenyl)propionic Acid, Their Synthesis, Sorption, and
 Luminescent Property Studies
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2022
_journal_paper_doi               10.1021/cg500149s
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C44 H36 Cd2 N8 O8'
_chemical_formula_sum            'C44 H36 Cd2 N8 O8'
_chemical_formula_weight         1029.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.1590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.6532(9)
_cell_length_b                   16.1209(6)
_cell_length_c                   13.6472(5)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.27
_cell_volume                     5163.3(3)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi 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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            71502
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.192
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9105
_refine_ls_number_restraints     345
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0818P)²+61.1974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2303
_refine_ls_wR_factor_ref         0.2376
_reflns_number_gt                7513
_reflns_number_total             9105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500149s_si_003.cif
_cod_data_source_block           Compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4510274
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.46771(2) 0.50848(4) 0.86474(4) 0.0309(2) Uani 1 1 d .
Cd2 Cd -0.02705(2) 0.48743(4) 0.85862(5) 0.0401(2) Uani 1 1 d .
O1 O 0.4474(3) 0.4657(4) 1.0230(5) 0.0473(16) Uani 1 1 d .
O5 O 0.0476(3) 0.4387(4) 1.0020(5) 0.0494(17) Uani 1 1 d .
O6 O 0.0551(3) 0.4120(4) 0.8481(5) 0.0506(17) Uani 1 1 d .
O3 O 0.3708(3) 0.4805(4) 0.8015(6) 0.0528(18) Uani 1 1 d .
O4 O 0.4294(3) 0.5155(4) 0.6956(5) 0.0506(17) Uani 1 1 d .
O7 O -0.1074(3) 0.5405(5) 0.7542(6) 0.067(2) Uani 1 1 d .
O8 O -0.0543(3) 0.4517(5) 0.6860(5) 0.0552(18) Uani 1 1 d .
O2 O 0.5621(2) 0.5544(4) 0.8228(5) 0.0413(15) Uani 1 1 d .
N1 N 0.4972(2) 0.3717(4) 0.8493(5) 0.0251(13) Uani 1 1 d .
N2 N 0.4400(2) 0.6462(4) 0.8860(5) 0.0256(13) Uani 1 1 d .
N3 N 0.0237(3) 0.6076(5) 0.8318(6) 0.0376(17) Uani 1 1 d .
N4 N -0.0835(3) 0.3785(5) 0.9002(5) 0.0348(16) Uani 1 1 d .
N5 N 0.2095(3) 0.7297(4) 0.8369(5) 0.0316(15) Uani 1 1 d .
N6 N 0.2669(3) 0.7029(4) 0.8482(5) 0.0332(15) Uani 1 1 d .
N7 N 0.6686(3) 0.3082(4) 0.8809(5) 0.0307(15) Uani 1 1 d .
N8 N 0.7253(3) 0.2784(4) 0.8949(5) 0.0306(15) Uani 1 1 d .
C1 C 0.4155(6) 0.4510(10) 1.0901(12) 0.0868(18) Uani 1 1 d DU
C2 C 0.3543(5) 0.4406(10) 1.0464(11) 0.0910(17) Uani 1 1 d DU
H2A H 0.3431 0.4897 1.0049 0.109 Uiso 1 1 calc R
H2B H 0.3517 0.3916 1.0024 0.109 Uiso 1 1 calc R
C3 C 0.3140(5) 0.4307(10) 1.1151(10) 0.0919(16) Uani 1 1 d DU
H3A H 0.3106 0.4814 1.1549 0.110 Uiso 1 1 calc R
H3B H 0.3233 0.3827 1.1595 0.110 Uiso 1 1 calc R
C7 C 0.1429(3) 0.4054(6) 0.9645(7) 0.0872(16) Uani 1 1 d GU
C8 C 0.1600(4) 0.3927(6) 1.0646(7) 0.0886(15) Uani 1 1 d GU
H8 H 0.1324 0.3809 1.1077 0.106 Uiso 1 1 calc R
C9 C 0.2174(4) 0.3972(6) 1.1016(5) 0.0905(15) Uani 1 1 d GU
H9 H 0.2290 0.3885 1.1699 0.109 Uiso 1 1 calc R
C4 C 0.2577(3) 0.4145(7) 1.0385(7) 0.0919(15) Uani 1 1 d GDU
C5 C 0.2406(4) 0.4272(7) 0.9384(7) 0.0911(15) Uani 1 1 d GU
H5 H 0.2681 0.4390 0.8953 0.109 Uiso 1 1 calc R
C6 C 0.1832(4) 0.4226(6) 0.9015(5) 0.0897(15) Uani 1 1 d GU
H6 H 0.1715 0.4313 0.8331 0.108 Uiso 1 1 calc R
C10 C 0.0782(7) 0.4176(9) 0.9360(11) 0.0850(16) Uani 1 1 d U
C11 C 0.3808(6) 0.5000(8) 0.7163(10) 0.0673(15) Uani 1 1 d U
C12 C 0.3303(6) 0.5090(8) 0.6356(10) 0.0696(14) Uani 1 1 d U
C13 C 0.3385(6) 0.5134(8) 0.5433(10) 0.0706(14) Uani 1 1 d U
H13 H 0.3764 0.5122 0.5271 0.085 Uiso 1 1 calc R
C14 C 0.2919(6) 0.5202(8) 0.4648(10) 0.0716(14) Uani 1 1 d U
H14 H 0.2983 0.5194 0.3975 0.086 Uiso 1 1 calc R
C15 C 0.2399(6) 0.5275(9) 0.4898(10) 0.0713(14) Uani 1 1 d U
C16 C 0.2286(6) 0.5258(8) 0.5756(10) 0.0709(14) Uani 1 1 d U
H16 H 0.1902 0.5293 0.5889 0.085 Uiso 1 1 calc R
C17 C 0.2757(5) 0.5183(8) 0.6580(10) 0.0702(14) Uani 1 1 d U
H17 H 0.2682 0.5199 0.7248 0.084 Uiso 1 1 calc R
C18 C -0.0967(6) 0.4953(9) 0.6826(11) 0.076(2) Uani 1 1 d U
C19 C -0.1403(6) 0.4924(9) 0.5835(10) 0.079(2) Uani 1 1 d U
H19A H -0.1422 0.5475 0.5512 0.095 Uiso 1 1 calc R
H19B H -0.1271 0.4515 0.5372 0.095 Uiso 1 1 calc R
C20 C -0.1939(6) 0.4701(9) 0.6059(10) 0.080(2) Uani 1 1 d U
H20A H -0.2056 0.5087 0.6562 0.096 Uiso 1 1 calc R
H20B H -0.1922 0.4135 0.6342 0.096 Uiso 1 1 calc R
C21 C 0.4770(3) 0.7095(5) 0.8981(6) 0.0299(12) Uani 1 1 d U
H21 H 0.5166 0.6971 0.9082 0.036 Uiso 1 1 calc R
C22 C 0.4608(3) 0.7914(5) 0.8966(6) 0.0307(10) Uani 1 1 d U
H22 H 0.4886 0.8342 0.9039 0.037 Uiso 1 1 calc R
C23 C 0.4034(3) 0.8103(5) 0.8843(6) 0.0301(9) Uani 1 1 d U
H23 H 0.3912 0.8665 0.8830 0.036 Uiso 1 1 calc R
C24 C 0.3632(3) 0.7455(5) 0.8737(6) 0.0295(10) Uani 1 1 d U
C25 C 0.3837(3) 0.6647(5) 0.8747(6) 0.0286(10) Uani 1 1 d U
H25 H 0.3570 0.6205 0.8672 0.034 Uiso 1 1 calc R
C26 C 0.3018(3) 0.7616(5) 0.8609(6) 0.0299(10) Uani 1 1 d U
H26 H 0.2883 0.8171 0.8622 0.036 Uiso 1 1 calc R
C27 C 0.1754(4) 0.6683(5) 0.8333(6) 0.0349(11) Uani 1 1 d U
H27 H 0.1909 0.6138 0.8358 0.042 Uiso 1 1 calc R
C28 C 0.1137(4) 0.6777(5) 0.8255(6) 0.0350(10) Uani 1 1 d U
C29 C 0.0857(4) 0.7527(5) 0.8143(6) 0.0355(10) Uani 1 1 d U
H29 H 0.1064 0.8027 0.8088 0.043 Uiso 1 1 calc R
C30 C 0.0271(4) 0.7541(5) 0.8111(6) 0.0366(11) Uani 1 1 d U
H30 H 0.0070 0.8052 0.8030 0.044 Uiso 1 1 calc R
C31 C -0.0021(4) 0.6813(5) 0.8198(6) 0.0375(13) Uani 1 1 d U
H31 H -0.0424 0.6834 0.8172 0.045 Uiso 1 1 calc R
C32 C 0.0804(4) 0.6063(5) 0.8338(6) 0.0355(11) Uani 1 1 d U
H32 H 0.0992 0.5542 0.8412 0.043 Uiso 1 1 calc R
C33 C 0.4586(4) 0.3108(5) 0.8359(6) 0.0324(12) Uani 1 1 d U
H33 H 0.4193 0.3250 0.8268 0.039 Uiso 1 1 calc R
C34 C 0.4737(3) 0.2283(5) 0.8347(6) 0.0319(10) Uani 1 1 d U
H34 H 0.4450 0.1869 0.8243 0.038 Uiso 1 1 calc R
C35 C 0.5304(3) 0.2057(5) 0.8486(6) 0.0302(9) Uani 1 1 d U
H35 H 0.5414 0.1490 0.8490 0.036 Uiso 1 1 calc R
C36 C 0.5523(3) 0.3511(5) 0.8602(6) 0.0275(10) Uani 1 1 d U
H36 H 0.5799 0.3942 0.8670 0.033 Uiso 1 1 calc R
C37 C 0.5712(3) 0.2686(5) 0.8619(6) 0.0283(9) Uani 1 1 d U
C38 C 0.6330(3) 0.2498(5) 0.8759(6) 0.0284(10) Uani 1 1 d U
H38 H 0.6457 0.1939 0.8810 0.034 Uiso 1 1 calc R
C39 C 0.7610(4) 0.3378(5) 0.8898(6) 0.0345(11) Uani 1 1 d U
H39 H 0.7473 0.3927 0.8779 0.041 Uiso 1 1 calc R
C40 C 0.8226(4) 0.3223(5) 0.9018(6) 0.0342(10) Uani 1 1 d U
C41 C 0.8464(4) 0.2434(5) 0.9269(6) 0.0349(10) Uani 1 1 d U
H41 H 0.8227 0.1973 0.9363 0.042 Uiso 1 1 calc R
C42 C 0.9048(4) 0.2349(5) 0.9375(6) 0.0360(12) Uani 1 1 d U
H42 H 0.9217 0.1825 0.9540 0.043 Uiso 1 1 calc R
C43 C 0.8598(4) 0.3867(5) 0.8885(6) 0.0347(11) Uani 1 1 d U
H43 H 0.8441 0.4395 0.8700 0.042 Uiso 1 1 calc R
C44 C -0.0607(4) 0.3035(5) 0.9240(6) 0.0353(19) Uani 1 1 d U
H44 H -0.0205 0.2970 0.9317 0.042 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
N1 Cd1 N2 177.9(2) . .
N1 Cd1 O1 84.5(2) . .
N2 Cd1 O1 94.1(2) . .
N1 Cd1 O4 92.3(2) . .
N2 Cd1 O4 89.8(2) . .
O1 Cd1 O4 143.4(2) . .
N1 Cd1 O3 94.2(2) . .
N2 Cd1 O3 87.3(2) . .
O1 Cd1 O3 88.9(2) . .
O4 Cd1 O3 55.0(3) . .
N1 Cd1 O1 89.2(2) . 3_667
N2 Cd1 O1 88.9(2) . 3_667
O1 Cd1 O1 73.6(3) . 3_667
O4 Cd1 O1 142.9(3) . 3_667
O3 Cd1 O1 161.8(3) . 3_667
N1 Cd1 O2 88.5(2) . .
N2 Cd1 O2 91.1(2) . .
O1 Cd1 O2 125.9(2) . .
O4 Cd1 O2 90.3(2) . .
O3 Cd1 O2 145.3(2) . .
O1 Cd1 O2 52.6(2) 3_667 .
N1 Cd1 C11 95.3(3) . .
N2 Cd1 C11 86.7(3) . .
O1 Cd1 C11 116.5(3) . .
O4 Cd1 C11 27.4(3) . .
O3 Cd1 C11 27.7(3) . .
O1 Cd1 C11 169.2(3) 3_667 .
O2 Cd1 C11 117.6(3) . .
O6 Cd2 N4 97.5(2) . .
O6 Cd2 N3 88.5(2) . .
N4 Cd2 N3 172.3(3) . .
O6 Cd2 O5 125.3(2) . 3_567
N4 Cd2 O5 90.1(2) . 3_567
N3 Cd2 O5 82.5(3) . 3_567
O6 Cd2 O7 139.9(3) . .
N4 Cd2 O7 88.7(2) . .
N3 Cd2 O7 89.8(2) . .
O5 Cd2 O7 94.1(3) 3_567 .
O6 Cd2 O8 86.5(2) . .
N4 Cd2 O8 88.0(2) . .
N3 Cd2 O8 97.1(3) . .
O5 Cd2 O8 148.0(2) 3_567 .
O7 Cd2 O8 54.0(3) . .
O6 Cd2 O5 52.2(2) . .
N4 Cd2 O5 86.9(2) . .
N3 Cd2 O5 93.1(2) . .
O5 Cd2 O5 74.5(2) 3_567 .
O7 Cd2 O5 167.7(3) . .
O8 Cd2 O5 137.2(2) . .
O6 Cd2 C18 112.8(4) . .
N4 Cd2 C18 87.0(3) . .
N3 Cd2 C18 95.1(3) . .
O5 Cd2 C18 121.6(4) 3_567 .
O7 Cd2 C18 27.6(3) . .
O8 Cd2 C18 26.4(3) . .
O5 Cd2 C18 162.8(3) . .
C1 O1 Cd1 155.5(7) . .
C1 O1 Cd1 95.5(7) . 3_667
Cd1 O1 Cd1 106.4(3) . 3_667
C10 O5 Cd2 154.8(8) . 3_567
C10 O5 Cd2 86.6(8) . .
Cd2 O5 Cd2 105.5(2) 3_567 .
C10 O6 Cd2 99.9(8) . .
C11 O3 Cd1 90.3(7) . .
C11 O4 Cd1 91.2(7) . .
C18 O7 Cd2 91.8(8) . .
C18 O8 Cd2 91.0(8) . .
C1 O2 Cd1 92.7(7) 3_667 .
C36 N1 C33 118.3(7) . .
C36 N1 Cd1 121.6(5) . .
C33 N1 Cd1 119.9(5) . .
C21 N2 C25 117.6(7) . .
C21 N2 Cd1 123.2(5) . .
C25 N2 Cd1 118.8(5) . .
C31 N3 C32 117.3(8) . .
C31 N3 Cd2 121.4(5) . .
C32 N3 Cd2 121.2(6) . .
C43 N4 C44 118.9(7) 1_455 .
C43 N4 Cd2 119.7(6) 1_455 .
C44 N4 Cd2 120.8(5) . .
C27 N5 N6 111.1(7) . .
C26 N6 N5 113.0(7) . .
C38 N7 N8 111.8(7) . .
C39 N8 N7 111.0(7) . .
O2 C1 O1 118.6(11) 3_667 .
O2 C1 C2 130.2(14) 3_667 .
O1 C1 C2 111.2(12) . .
C3 C2 C1 116.1(12) . .
C3 C2 H2A 108.2 . .
C1 C2 H2A 108.2 . .
C3 C2 H2B 108.2 . .
C1 C2 H2B 108.2 . .
H2A C2 H2B 107.4 . .
C2 C3 C4 99.1(10) . .
C2 C3 H3A 111.9 . .
C4 C3 H3A 111.9 . .
C2 C3 H3B 111.9 . .
C4 C3 H3B 111.9 . .
H3A C3 H3B 109.6 . .
C8 C7 C6 120.0 . .
C8 C7 C10 115.1(9) . .
C6 C7 C10 123.6(8) . .
C9 C8 C7 120.0 . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C4 120.0 . .
C8 C9 H9 120.0 . .
C4 C9 H9 120.0 . .
C5 C4 C9 120.0 . .
C5 C4 C3 136.9(8) . .
C9 C4 C3 101.9(8) . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
O6 C10 O5 118.5(13) . .
O6 C10 C7 122.0(12) . .
O5 C10 C7 119.4(12) . .
O4 C11 O3 123.1(12) . .
O4 C11 C12 118.7(11) . .
O3 C11 C12 118.1(11) . .
O4 C11 Cd1 61.4(6) . .
O3 C11 Cd1 62.0(6) . .
C12 C11 Cd1 171.4(9) . .
C13 C12 C17 118.0(13) . .
C13 C12 C11 120.3(12) . .
C17 C12 C11 121.5(12) . .
C12 C13 C14 122.0(13) . .
C12 C13 H13 119.0 . .
C14 C13 H13 119.0 . .
C15 C14 C13 117.7(13) . .
C15 C14 H14 121.2 . .
C13 C14 H14 121.2 . .
C16 C15 C14 124.2(14) . .
C16 C15 C20 124.9(13) . 3_566
C14 C15 C20 110.6(12) . 3_566
C15 C16 C17 119.4(13) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C12 C17 C16 118.5(12) . .
C12 C17 H17 120.8 . .
C16 C17 H17 120.8 . .
O8 C18 O7 123.0(13) . .
O8 C18 C19 117.1(12) . .
O7 C18 C19 119.9(12) . .
O8 C18 Cd2 62.6(7) . .
O7 C18 Cd2 60.6(7) . .
C19 C18 Cd2 174.5(10) . .
C20 C19 C18 109.4(12) . .
C20 C19 H19A 109.8 . .
C18 C19 H19A 109.8 . .
C20 C19 H19B 109.8 . .
C18 C19 H19B 109.8 . .
H19A C19 H19B 108.2 . .
C19 C20 C15 111.2(12) . 3_566
C19 C20 H20A 109.4 . .
C15 C20 H20A 109.4 3_566 .
C19 C20 H20B 109.4 . .
C15 C20 H20B 109.4 3_566 .
H20A C20 H20B 108.0 . .
N2 C21 C22 123.6(7) . .
N2 C21 H21 118.2 . .
C22 C21 H21 118.2 . .
C21 C22 C23 118.8(8) . .
C21 C22 H22 120.6 . .
C23 C22 H22 120.6 . .
C22 C23 C24 119.3(7) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C25 C24 C23 117.7(7) . .
C25 C24 C26 120.5(7) . .
C23 C24 C26 121.8(7) . .
N2 C25 C24 123.0(7) . .
N2 C25 H25 118.5 . .
C24 C25 H25 118.5 . .
N6 C26 C24 120.6(7) . .
N6 C26 H26 119.7 . .
C24 C26 H26 119.7 . .
N5 C27 C28 123.0(8) . .
N5 C27 H27 118.5 . .
C28 C27 H27 118.5 . .
C29 C28 C32 117.4(8) . .
C29 C28 C27 124.3(8) . .
C32 C28 C27 118.3(8) . .
C28 C29 C30 118.9(8) . .
C28 C29 H29 120.5 . .
C30 C29 H29 120.5 . .
C31 C30 C29 119.8(8) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
N3 C31 C30 122.9(8) . .
N3 C31 H31 118.6 . .
C30 C31 H31 118.6 . .
N3 C32 C28 123.7(8) . .
N3 C32 H32 118.1 . .
C28 C32 H32 118.1 . .
N1 C33 C34 122.4(8) . .
N1 C33 H33 118.8 . .
C34 C33 H33 118.8 . .
C33 C34 C35 120.2(8) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C34 C35 C37 118.0(7) . .
C34 C35 H35 121.0 . .
C37 C35 H35 121.0 . .
N1 C36 C37 122.8(7) . .
N1 C36 H36 118.6 . .
C37 C36 H36 118.6 . .
C35 C37 C36 118.3(7) . .
C35 C37 C38 121.5(7) . .
C36 C37 C38 120.2(7) . .
N7 C38 C37 119.8(7) . .
N7 C38 H38 120.1 . .
C37 C38 H38 120.1 . .
N8 C39 C40 121.2(8) . .
N8 C39 H39 119.4 . .
C40 C39 H39 119.4 . .
C43 C40 C41 117.6(8) . .
C43 C40 C39 119.7(8) . .
C41 C40 C39 122.7(8) . .
C42 C41 C40 118.6(8) . .
C42 C41 H41 120.7 . .
C40 C41 H41 120.7 . .
C41 C42 C44 120.1(8) . 1_655
C41 C42 H42 120.0 . .
C44 C42 H42 120.0 1_655 .
N4 C43 C40 123.6(8) 1_655 .
N4 C43 H43 118.2 1_655 .
C40 C43 H43 118.2 . .
N4 C44 C42 121.2(8) . 1_455
N4 C44 H44 119.4 . .
C42 C44 H44 119.4 1_455 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.331(6) .
Cd1 N2 2.343(7) .
Cd1 O1 2.372(7) .
Cd1 O4 2.375(6) .
Cd1 O3 2.389(6) .
Cd1 O1 2.405(6) 3_667
Cd1 O2 2.485(6) .
Cd1 C11 2.704(13) .
Cd2 O6 2.312(6) .
Cd2 N4 2.320(7) .
Cd2 N3 2.332(7) .
Cd2 O5 2.347(7) 3_567
Cd2 O7 2.388(6) .
Cd2 O8 2.433(7) .
Cd2 O5 2.589(7) .
Cd2 C18 2.741(15) .
O1 C1 1.280(16) .
O1 Cd1 2.405(6) 3_667
O5 C10 1.269(16) .
O5 Cd2 2.346(7) 3_567
O6 C10 1.258(16) .
O3 C11 1.256(14) .
O4 C11 1.244(14) .
O7 C18 1.269(16) .
O8 C18 1.220(15) .
O2 C1 1.243(15) 3_667
N1 C36 1.335(10) .
N1 C33 1.338(10) .
N2 C21 1.343(10) .
N2 C25 1.354(10) .
N3 C31 1.337(11) .
N3 C32 1.337(10) .
N4 C43 1.337(10) 1_455
N4 C44 1.347(11) .
N5 C27 1.274(11) .
N5 N6 1.414(9) .
N6 C26 1.255(10) .
N7 C38 1.259(10) .
N7 N8 1.414(9) .
N8 C39 1.284(11) .
C1 O2 1.243(15) 3_667
C1 C2 1.505(9) .
C2 C3 1.426(14) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.609(13) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C7 C8 1.3900 .
C7 C6 1.3900 .
C7 C10 1.544(16) .
C8 C9 1.3900 .
C8 H8 0.9500 .
C9 C4 1.3900 .
C9 H9 0.9500 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C5 H5 0.9500 .
C6 H6 0.9500 .
C11 C12 1.528(18) .
C12 C13 1.299(17) .
C12 C17 1.371(17) .
C13 C14 1.443(18) .
C13 H13 0.9500 .
C14 C15 1.322(17) .
C14 H14 0.9500 .
C15 C16 1.233(16) .
C15 C20 1.593(18) 3_566
C16 C17 1.486(17) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.597(19) .
C19 C20 1.387(18) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C15 1.593(18) 3_566
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.373(11) .
C21 H21 0.9500 .
C22 C23 1.382(11) .
C22 H22 0.9500 .
C23 C24 1.408(11) .
C23 H23 0.9500 .
C24 C25 1.388(11) .
C24 C26 1.465(11) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.457(12) .
C27 H27 0.9500 .
C28 C29 1.378(12) .
C28 C32 1.409(12) .
C29 C30 1.383(12) .
C29 H29 0.9500 .
C30 C31 1.374(12) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.377(11) .
C33 H33 0.9500 .
C34 C35 1.381(11) .
C34 H34 0.9500 .
C35 C37 1.396(11) .
C35 H35 0.9500 .
C36 C37 1.401(11) .
C36 H36 0.9500 .
C37 C38 1.482(11) .
C38 H38 0.9500 .
C39 C40 1.467(12) .
C39 H39 0.9500 .
C40 C43 1.387(12) .
C40 C41 1.417(12) .
C41 C42 1.377(12) .
C41 H41 0.9500 .
C42 C44 1.400(12) 1_655
C42 H42 0.9500 .
C43 N4 1.337(10) 1_655
C43 H43 0.9500 .
C44 C42 1.400(12) 1_455
C44 H44 0.9500 .
