#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:12:45 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234795 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/94/4349467.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_4349467
loop_
_publ_author_name
'Masoomi, Mohammad Yaser'
'Bagheri, Minoo'
'Morsali, Ali'
'Junk, Peter C.'
_publ_section_title
;
 High photodegradation efficiency of phenol by mixed-metal--organic
 frameworks
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              944
_journal_paper_doi               10.1039/C6QI00067C
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C31 H29 Cd N5 O6'
_chemical_formula_weight         679.99
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-06-06 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.493(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5711(8)
_cell_length_b                   12.438(1)
_cell_length_c                   26.565(2)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.27
_cell_volume                     3162.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6510
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.9297
_exptl_absorpt_correction_T_min  0.8367
_exptl_absorpt_correction_type   TWINABS
_exptl_absorpt_process_details   'Bruker TWINABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.660
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6209
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0673
_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)+(0.0000P)²+25.0092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                5921
_reflns_number_total             6209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00067c2.cif
_cod_data_source_block           sk09a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3162.4(5)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4349467
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.31560(7) 0.53898(4) 0.04647(3) 0.02687(15) Uani 1 1 d . . .
N1 N 0.4271(6) 0.7026(5) 0.0547(3) 0.0296(16) Uani 1 1 d . . .
N2 N 0.7735(7) 0.9939(5) 0.0399(4) 0.041(2) Uani 1 1 d . . .
N3 N 0.8496(7) 1.0880(5) 0.0370(3) 0.038(2) Uani 1 1 d . . .
N4 N 1.2153(7) 1.3698(5) 0.0441(3) 0.0306(14) Uani 1 1 d U . .
C1 C 0.5578(10) 0.7105(7) 0.0426(4) 0.046(3) Uani 1 1 d . . .
H1A H 0.6049 0.6466 0.0329 0.056 Uiso 1 1 calc R . .
C2 C 0.6333(9) 0.8053(6) 0.0427(4) 0.042(2) Uani 1 1 d . . .
H2A H 0.7285 0.8054 0.0330 0.051 Uiso 1 1 calc R . .
C3 C 0.5704(9) 0.8985(6) 0.0569(4) 0.036(2) Uani 1 1 d . . .
C4 C 0.4325(11) 0.8912(8) 0.0715(6) 0.072(4) Uani 1 1 d . . .
H4A H 0.3851 0.9529 0.0837 0.087 Uiso 1 1 calc R . .
C5 C 0.3637(10) 0.7937(8) 0.0681(5) 0.063(4) Uani 1 1 d . . .
H5A H 0.2670 0.7914 0.0758 0.075 Uiso 1 1 calc R . .
C6 C 0.6509(9) 1.0007(7) 0.0583(4) 0.039(2) Uani 1 1 d . . .
C7 C 0.5908(11) 1.1020(8) 0.0794(6) 0.066(4) Uani 1 1 d . . .
H7A H 0.6581 1.1607 0.0755 0.099 Uiso 1 1 calc R . .
H7B H 0.5707 1.0918 0.1151 0.099 Uiso 1 1 calc R . .
H7C H 0.5042 1.1199 0.0612 0.099 Uiso 1 1 calc R . .
C8 C 1.2518(9) 1.2940(7) 0.0767(4) 0.035(2) Uani 1 1 d U . .
H8A H 1.3318 1.3053 0.0974 0.042 Uiso 1 1 calc R . .
C9 C 1.1783(11) 1.1992(6) 0.0818(4) 0.039(2) Uani 1 1 d U . .
H9A H 1.2085 1.1463 0.1052 0.047 Uiso 1 1 calc R . .
C10 C 1.0594(8) 1.1817(6) 0.0522(4) 0.0295(17) Uani 1 1 d U . .
C11 C 1.0227(9) 1.2617(6) 0.0177(3) 0.0301(18) Uani 1 1 d U . .
H11A H 0.9436 1.2524 -0.0037 0.036 Uiso 1 1 calc R . .
C12 C 1.1017(9) 1.3547(6) 0.0148(3) 0.0267(17) Uani 1 1 d U . .
H12A H 1.0750 1.4091 -0.0084 0.032 Uiso 1 1 calc R . .
C13 C 0.9719(9) 1.0829(6) 0.0580(4) 0.038(2) Uani 1 1 d . . .
C14 C 1.0262(12) 0.9902(8) 0.0875(5) 0.060(3) Uani 1 1 d . . .
H14A H 0.9670 0.9272 0.0813 0.090 Uiso 1 1 calc R . .
H14B H 1.0255 1.0080 0.1234 0.090 Uiso 1 1 calc R . .
H14C H 1.1221 0.9743 0.0771 0.090 Uiso 1 1 calc R . .
C15 C 0.1229(10) 0.5865(8) 0.1180(4) 0.039(2) Uani 1 1 d . . .
C16A C 0.014(2) 0.6371(18) 0.1510(6) 0.056(3) Uani 0.452(15) 1 d PG A 1
C17A C 0.010(2) 0.6106(18) 0.2017(6) 0.056(3) Uani 0.452(15) 1 d PG A 1
H17A H 0.0780 0.5638 0.2157 0.068 Uiso 0.452(15) 1 calc PR A 1
C18A C -0.0948(19) 0.6525(19) 0.2319(5) 0.056(3) Uani 0.452(15) 1 d PG A 1
H18A H -0.0978 0.6343 0.2666 0.068 Uiso 0.452(15) 1 calc PR A 1
C19A C -0.1947(18) 0.7208(17) 0.2113(5) 0.056(3) Uani 0.452(15) 1 d PGD A 1
C20A C -0.190(2) 0.7473(17) 0.1606(6) 0.056(3) Uani 0.452(15) 1 d PG A 1
H20A H -0.2586 0.7941 0.1466 0.068 Uiso 0.452(15) 1 calc PR A 1
C21A C -0.086(2) 0.7054(19) 0.1304(6) 0.056(3) Uani 0.452(15) 1 d PG A 1
H21A H -0.0828 0.7236 0.0957 0.068 Uiso 0.452(15) 1 calc PR A 1
C22A C -0.093(2) 0.9042(19) 0.3450(8) 0.056(3) Uani 0.452(15) 1 d PG A 1
H22A H -0.0052 0.9374 0.3517 0.068 Uiso 0.452(15) 1 calc PR A 1
C23A C -0.190(3) 0.893(3) 0.3832(8) 0.056(3) Uani 0.452(15) 1 d PG A 1
C24A C -0.318(3) 0.845(3) 0.3734(8) 0.056(3) Uani 0.452(15) 1 d PG A 1
H24A H -0.3839 0.8371 0.3996 0.068 Uiso 0.452(15) 1 calc PR A 1
C25A C -0.349(2) 0.8073(18) 0.3254(7) 0.056(3) Uani 0.452(15) 1 d PG A 1
H25A H -0.4364 0.7742 0.3187 0.068 Uiso 0.452(15) 1 calc PR A 1
C26A C -0.2520(19) 0.8185(17) 0.2872(5) 0.056(3) Uani 0.452(15) 1 d PGD A 1
C27A C -0.124(2) 0.8669(18) 0.2970(6) 0.056(3) Uani 0.452(15) 1 d PG A 1
H27A H -0.0578 0.8745 0.2708 0.068 Uiso 0.452(15) 1 calc PR A 1
O5A O -0.2990(13) 0.7640(13) 0.2425(4) 0.057(3) Uiso 0.452(15) 1 d PGD A 1
C16B C 0.0055(16) 0.6081(11) 0.1545(5) 0.041(2) Uani 0.548(15) 1 d PG A 2
C17B C 0.0005(14) 0.5630(11) 0.2024(5) 0.041(2) Uani 0.548(15) 1 d PG A 2
H17B H 0.0674 0.5106 0.2122 0.049 Uiso 0.548(15) 1 calc PR A 2
C18B C -0.1026(12) 0.5948(11) 0.2358(4) 0.041(2) Uani 0.548(15) 1 d PG A 2
H18B H -0.1061 0.5640 0.2685 0.049 Uiso 0.548(15) 1 calc PR A 2
C19B C -0.2006(8) 0.6716(9) 0.2214(3) 0.041(2) Uani 0.548(15) 1 d PGD A 2
C20B C -0.1956(11) 0.7167(9) 0.1735(4) 0.041(2) Uani 0.548(15) 1 d PG A 2
H20B H -0.2626 0.7691 0.1637 0.049 Uiso 0.548(15) 1 calc PR A 2
C21B C -0.0925(16) 0.6849(11) 0.1401(5) 0.041(2) Uani 0.548(15) 1 d PG A 2
H21B H -0.0891 0.7157 0.1074 0.049 Uiso 0.548(15) 1 calc PR A 2
C22B C -0.0941(17) 0.8719(13) 0.3411(6) 0.041(2) Uani 0.548(15) 1 d PG A 2
H22B H -0.0040 0.9035 0.3439 0.049 Uiso 0.548(15) 1 calc PR A 2
C23B C -0.1893(19) 0.8842(18) 0.3795(7) 0.041(2) Uani 0.548(15) 1 d PG A 2
C24B C -0.3203(19) 0.8382(18) 0.3754(6) 0.041(2) Uani 0.548(15) 1 d PG A 2
H24B H -0.3858 0.8467 0.4017 0.049 Uiso 0.548(15) 1 calc PR A 2
C25B C -0.3561(16) 0.7800(13) 0.3329(5) 0.041(2) Uani 0.548(15) 1 d PG A 2
H25B H -0.4462 0.7484 0.3301 0.049 Uiso 0.548(15) 1 calc PR A 2
C26B C -0.2609(14) 0.7677(12) 0.2945(4) 0.041(2) Uani 0.548(15) 1 d PGD A 2
C27B C -0.1299(14) 0.8136(12) 0.2986(4) 0.041(2) Uani 0.548(15) 1 d PG A 2
H27B H -0.0644 0.8052 0.2723 0.049 Uiso 0.548(15) 1 calc PR A 2
O5B O -0.3069(15) 0.7083(13) 0.2524(4) 0.057(3) Uiso 0.548(15) 1 d PD A 2
C28 C -0.1436(9) 0.9321(6) 0.4323(4) 0.033(2) Uani 1 1 d . . .
O1 O 0.2237(8) 0.5337(7) 0.1355(3) 0.058(2) Uani 1 1 d . A .
O2 O 0.1133(6) 0.6165(5) 0.0733(2) 0.0358(14) Uani 1 1 d . A .
O3 O -0.0187(7) 0.9543(5) 0.4395(3) 0.055(2) Uani 1 1 d . . .
O4 O -0.2396(7) 0.9393(5) 0.4647(2) 0.0405(17) Uani 1 1 d . . .
O1C O 0.183(3) 0.549(3) 0.3238(9) 0.150(5) Uani 0.584(14) 1 d PD B 1
N1C N 0.320(5) 0.644(3) 0.2587(14) 0.150(5) Uani 0.584(14) 1 d PD B 1
C3C C 0.354(5) 0.733(5) 0.2268(16) 0.150(5) Uani 0.584(14) 1 d PD B 1
H3CA H 0.3527 0.7093 0.1916 0.224 Uiso 0.584(14) 1 calc PR B 1
H3CB H 0.4468 0.7603 0.2356 0.224 Uiso 0.584(14) 1 calc PR B 1
H3CC H 0.2844 0.7900 0.2313 0.224 Uiso 0.584(14) 1 calc PR B 1
C2C C 0.401(4) 0.549(3) 0.2498(14) 0.150(5) Uani 0.584(14) 1 d PD B 1
H2CA H 0.4835 0.5669 0.2299 0.224 Uiso 0.584(14) 1 calc PR B 1
H2CB H 0.3438 0.4963 0.2312 0.224 Uiso 0.584(14) 1 calc PR B 1
H2CC H 0.4306 0.5175 0.2820 0.224 Uiso 0.584(14) 1 calc PR B 1
C1C C 0.205(4) 0.641(4) 0.2976(13) 0.150(5) Uani 0.584(14) 1 d PD B 1
H1CA H 0.1491 0.7026 0.3034 0.179 Uiso 0.584(14) 1 calc PR B 1
O1D O 0.279(4) 0.576(4) 0.3058(14) 0.150(5) Uani 0.416(14) 1 d PD B 2
N1D N 0.318(6) 0.740(6) 0.2429(17) 0.150(5) Uani 0.416(14) 1 d PD B 2
C3D C 0.260(5) 0.815(5) 0.2786(19) 0.150(5) Uani 0.416(14) 1 d PD B 2
H3DA H 0.2122 0.8730 0.2604 0.224 Uiso 0.416(14) 1 calc PR B 2
H3DB H 0.3358 0.8455 0.2993 0.224 Uiso 0.416(14) 1 calc PR B 2
H3DC H 0.1937 0.7777 0.3002 0.224 Uiso 0.416(14) 1 calc PR B 2
C2D C 0.379(5) 0.786(5) 0.1977(18) 0.150(5) Uani 0.416(14) 1 d PD B 2
H2DA H 0.3037 0.8108 0.1753 0.224 Uiso 0.416(14) 1 calc PR B 2
H2DB H 0.4337 0.7305 0.1805 0.224 Uiso 0.416(14) 1 calc PR B 2
H2DC H 0.4391 0.8461 0.2069 0.224 Uiso 0.416(14) 1 calc PR B 2
C1D C 0.341(7) 0.631(6) 0.268(2) 0.150(5) Uani 0.416(14) 1 d PD B 2
H1DA H 0.4174 0.5927 0.2537 0.179 Uiso 0.416(14) 1 calc PR B 2
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 O4 114.5(3) 2_545 4_675
O3 Cd1 O2 152.1(3) 2_545 .
O4 Cd1 O2 93.3(2) 4_675 .
O3 Cd1 N1 89.9(2) 2_545 .
O4 Cd1 N1 95.2(2) 4_675 .
O2 Cd1 N1 89.5(2) . .
O3 Cd1 N4 86.3(2) 2_545 1_445
O4 Cd1 N4 89.4(2) 4_675 1_445
O2 Cd1 N4 92.3(2) . 1_445
N1 Cd1 N4 175.0(3) . 1_445
O3 Cd1 O1 98.1(3) 2_545 .
O4 Cd1 O1 145.6(2) 4_675 .
O2 Cd1 O1 54.3(2) . .
N1 Cd1 O1 95.7(3) . .
N4 Cd1 O1 81.6(3) 1_445 .
O3 Cd1 C15 125.3(3) 2_545 .
O4 Cd1 C15 119.5(3) 4_675 .
O2 Cd1 C15 27.1(3) . .
N1 Cd1 C15 93.3(3) . .
N4 Cd1 C15 86.2(3) 1_445 .
O1 Cd1 C15 27.3(3) . .
C1 N1 C5 116.3(7) . .
C1 N1 Cd1 119.3(5) . .
C5 N1 Cd1 124.2(5) . .
C6 N2 N3 116.9(7) . .
C13 N3 N2 114.2(7) . .
C8 N4 C12 119.1(7) . .
C8 N4 Cd1 121.5(6) . 1_665
C12 N4 Cd1 118.4(5) . 1_665
N1 C1 C2 124.7(8) . .
N1 C1 H1A 117.7 . .
C2 C1 H1A 117.7 . .
C3 C2 C1 119.6(8) . .
C3 C2 H2A 120.2 . .
C1 C2 H2A 120.2 . .
C2 C3 C4 116.6(8) . .
C2 C3 C6 120.3(7) . .
C4 C3 C6 123.1(8) . .
C3 C4 C5 119.7(9) . .
C3 C4 H4A 120.1 . .
C5 C4 H4A 120.1 . .
N1 C5 C4 123.0(9) . .
N1 C5 H5A 118.5 . .
C4 C5 H5A 118.5 . .
N2 C6 C3 114.3(7) . .
N2 C6 C7 123.8(7) . .
C3 C6 C7 121.9(8) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N4 C8 C9 122.7(8) . .
N4 C8 H8A 118.6 . .
C9 C8 H8A 118.6 . .
C8 C9 C10 119.5(8) . .
C8 C9 H9A 120.2 . .
C10 C9 H9A 120.2 . .
C9 C10 C11 117.3(7) . .
C9 C10 C13 121.8(8) . .
C11 C10 C13 121.0(8) . .
C12 C11 C10 119.8(8) . .
C12 C11 H11A 120.1 . .
C10 C11 H11A 120.1 . .
N4 C12 C11 121.6(8) . .
N4 C12 H12A 119.2 . .
C11 C12 H12A 119.2 . .
N3 C13 C14 125.2(8) . .
N3 C13 C10 114.9(8) . .
C14 C13 C10 119.8(8) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O2 C15 O1 124.1(9) . .
O2 C15 C16A 112.5(10) . .
O1 C15 C16A 122.6(10) . .
O2 C15 C16B 120.5(10) . .
O1 C15 C16B 115.4(9) . .
C16A C15 C16B 14.5(11) . .
O2 C15 Cd1 56.3(5) . .
O1 C15 Cd1 67.8(5) . .
C16A C15 Cd1 166.6(10) . .
C16B C15 Cd1 174.6(8) . .
C17A C16A C21A 120.0 . .
C17A C16A C15 119.5(11) . .
C21A C16A C15 120.4(11) . .
C16A C17A C18A 120.0 . .
C16A C17A H17A 120.0 . .
C18A C17A H17A 120.0 . .
C17A C18A C19A 120.0 . .
C17A C18A H18A 120.0 . .
C19A C18A H18A 120.0 . .
C20A C19A C18A 120.0 . .
C20A C19A O5A 120.5(11) . .
C18A C19A O5A 119.4(11) . .
C19A C20A C21A 120.0 . .
C19A C20A H20A 120.0 . .
C21A C20A H20A 120.0 . .
C20A C21A C16A 120.0 . .
C20A C21A H21A 120.0 . .
C16A C21A H21A 120.0 . .
C27A C22A C23A 120.0 . .
C27A C22A H22A 120.0 . .
C23A C22A H22A 120.0 . .
C24A C23A C22A 120.0 . .
C24A C23A C28 124.9(16) . .
C22A C23A C28 115.1(16) . .
C23A C24A C25A 120.0 . .
C23A C24A H24A 120.0 . .
C25A C24A H24A 120.0 . .
C26A C25A C24A 120.0 . .
C26A C25A H25A 120.0 . .
C24A C25A H25A 120.0 . .
C25A C26A C27A 120.0 . .
C25A C26A O5A 110.6(13) . .
C27A C26A O5A 129.0(13) . .
C22A C27A C26A 120.0 . .
C22A C27A H27A 120.0 . .
C26A C27A H27A 120.0 . .
C19A O5A C26A 116.6(15) . .
C21B C16B C17B 120.0 . .
C21B C16B C15 116.6(9) . .
C17B C16B C15 123.1(9) . .
C16B C17B C18B 120.0 . .
C16B C17B H17B 120.0 . .
C18B C17B H17B 120.0 . .
C19B C18B C17B 120.0 . .
C19B C18B H18B 120.0 . .
C17B C18B H18B 120.0 . .
C20B C19B C18B 120.0 . .
C20B C19B O5B 116.1(7) . .
C18B C19B O5B 123.9(7) . .
C19B C20B C21B 120.0 . .
C19B C20B H20B 120.0 . .
C21B C20B H20B 120.0 . .
C16B C21B C20B 120.0 . .
C16B C21B H21B 120.0 . .
C20B C21B H21B 120.0 . .
C27B C22B C23B 120.0 . .
C27B C22B H22B 120.0 . .
C23B C22B H22B 120.0 . .
C24B C23B C22B 120.0 . .
C24B C23B C28 118.0(10) . .
C22B C23B C28 121.1(10) . .
C25B C24B C23B 120.0 . .
C25B C24B H24B 120.0 . .
C23B C24B H24B 120.0 . .
C24B C25B C26B 120.0 . .
C24B C25B H25B 120.0 . .
C26B C25B H25B 120.0 . .
C27B C26B C25B 120.0 . .
C27B C26B O5B 123.9(10) . .
C25B C26B O5B 116.1(10) . .
C22B C27B C26B 120.0 . .
C22B C27B H27B 120.0 . .
C26B C27B H27B 120.0 . .
C19B O5B C26B 114.6(12) . .
O3 C28 O4 125.7(9) . .
O3 C28 C23A 119.7(13) . .
O4 C28 C23A 114.5(12) . .
O3 C28 C23B 118.6(10) . .
O4 C28 C23B 115.5(9) . .
C23A C28 C23B 3(2) . .
C15 O1 Cd1 85.0(6) . .
C15 O2 Cd1 96.6(6) . .
C28 O3 Cd1 164.8(6) . 2
C28 O4 Cd1 119.9(6) . 4_576
C3C N1C C2C 115(4) . .
C3C N1C C1C 126(4) . .
C2C N1C C1C 119(4) . .
N1C C3C H3CA 109.5 . .
N1C C3C H3CB 109.5 . .
H3CA C3C H3CB 109.5 . .
N1C C3C H3CC 109.5 . .
H3CA C3C H3CC 109.5 . .
H3CB C3C H3CC 109.5 . .
N1C C2C H2CA 109.5 . .
N1C C2C H2CB 109.5 . .
H2CA C2C H2CB 109.5 . .
N1C C2C H2CC 109.5 . .
H2CA C2C H2CC 109.5 . .
H2CB C2C H2CC 109.5 . .
O1C C1C N1C 119(4) . .
O1C C1C H1CA 120.4 . .
N1C C1C H1CA 120.4 . .
C3D N1D C2D 117(6) . .
C3D N1D C1D 110(5) . .
C2D N1D C1D 130(5) . .
N1D C3D H3DA 109.5 . .
N1D C3D H3DB 109.5 . .
H3DA C3D H3DB 109.5 . .
N1D C3D H3DC 109.5 . .
H3DA C3D H3DC 109.5 . .
H3DB C3D H3DC 109.5 . .
N1D C2D H2DA 109.5 . .
N1D C2D H2DB 109.5 . .
H2DA C2D H2DB 109.5 . .
N1D C2D H2DC 109.5 . .
H2DA C2D H2DC 109.5 . .
H2DB C2D H2DC 109.5 . .
O1D C1D N1D 135(7) . .
O1D C1D H1DA 112.5 . .
N1D C1D H1DA 112.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.239(7) 2_545
Cd1 O4 2.249(6) 4_675
Cd1 O2 2.283(6) .
Cd1 N1 2.307(6) .
Cd1 N4 2.314(6) 1_445
Cd1 O1 2.531(7) .
Cd1 C15 2.724(9) .
N1 C1 1.298(10) .
N1 C5 1.337(11) .
N2 C6 1.277(11) .
N2 N3 1.381(8) .
N3 C13 1.294(12) .
N4 C8 1.324(11) .
N4 C12 1.345(10) .
N4 Cd1 2.314(6) 1_665
C1 C2 1.383(11) .
C1 H1A 0.9500 .
C2 C3 1.361(11) .
C2 H2A 0.9500 .
C3 C4 1.381(12) .
C3 C6 1.487(11) .
C4 C5 1.382(13) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.495(12) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.380(11) .
C8 H8A 0.9500 .
C9 C10 1.393(13) .
C9 H9A 0.9500 .
C10 C11 1.396(12) .
C10 C13 1.496(10) .
C11 C12 1.384(11) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.485(14) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 O2 1.247(11) .
C15 O1 1.253(12) .
C15 C16A 1.505(19) .
C15 C16B 1.515(15) .
C16A C17A 1.387(9) .
C16A C21A 1.388(9) .
C17A C18A 1.388(9) .
C17A H17A 0.9500 .
C18A C19A 1.388(9) .
C18A H18A 0.9500 .
C19A C20A 1.387(9) .
C19A O5A 1.409(13) .
C20A C21A 1.388(9) .
C20A H20A 0.9500 .
C21A H21A 0.9500 .
C22A C27A 1.387(13) .
C22A C23A 1.388(13) .
C22A H22A 0.9500 .
C23A C24A 1.387(13) .
C23A C28 1.46(2) .
C24A C25A 1.388(13) .
C24A H24A 0.9500 .
C25A C26A 1.387(13) .
C25A H25A 0.9500 .
C26A C27A 1.387(13) .
C26A O5A 1.435(13) .
C27A H27A 0.9500 .
C16B C21B 1.390(6) .
C16B C17B 1.390(6) .
C17B C18B 1.390(6) .
C17B H17B 0.9500 .
C18B C19B 1.390(6) .
C18B H18B 0.9500 .
C19B C20B 1.390(6) .
C19B O5B 1.391(12) .
C20B C21B 1.391(6) .
C20B H20B 0.9500 .
C21B H21B 0.9500 .
C22B C27B 1.381(9) .
C22B C23B 1.382(9) .
C22B H22B 0.9500 .
C23B C24B 1.382(9) .
C23B C28 1.583(19) .
C24B C25B 1.382(9) .
C24B H24B 0.9500 .
C25B C26B 1.382(9) .
C25B H25B 0.9500 .
C26B C27B 1.382(9) .
C26B O5B 1.409(12) .
C27B H27B 0.9500 .
C28 O3 1.240(11) .
C28 O4 1.267(10) .
O3 Cd1 2.239(7) 2
O4 Cd1 2.249(6) 4_576
O1C C1C 1.35(4) .
N1C C3C 1.43(4) .
N1C C2C 1.44(4) .
N1C C1C 1.52(4) .
C3C H3CA 0.9800 .
C3C H3CB 0.9800 .
C3C H3CC 0.9800 .
C2C H2CA 0.9800 .
C2C H2CB 0.9800 .
C2C H2CC 0.9800 .
C1C H1CA 0.9500 .
O1D C1D 1.36(5) .
N1D C3D 1.44(4) .
N1D C2D 1.45(4) .
N1D C1D 1.53(4) .
C3D H3DA 0.9800 .
C3D H3DB 0.9800 .
C3D H3DC 0.9800 .
C2D H2DA 0.9800 .
C2D H2DB 0.9800 .
C2D H2DC 0.9800 .
C1D H1DA 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Cd1 N1 C1 29.4(8) 2_545 .
O4 Cd1 N1 C1 -85.1(8) 4_675 .
O2 Cd1 N1 C1 -178.4(8) . .
N4 Cd1 N1 C1 71(3) 1_445 .
O1 Cd1 N1 C1 127.5(8) . .
C15 Cd1 N1 C1 154.8(8) . .
O3 Cd1 N1 C5 -155.3(9) 2_545 .
O4 Cd1 N1 C5 90.2(9) 4_675 .
O2 Cd1 N1 C5 -3.1(9) . .
N4 Cd1 N1 C5 -114(3) 1_445 .
O1 Cd1 N1 C5 -57.1(9) . .
C15 Cd1 N1 C5 -29.9(9) . .
C6 N2 N3 C13 126.6(10) . .
C5 N1 C1 C2 -0.1(18) . .
Cd1 N1 C1 C2 175.6(9) . .
N1 C1 C2 C3 0.8(19) . .
C1 C2 C3 C4 1.2(17) . .
C1 C2 C3 C6 178.8(10) . .
C2 C3 C4 C5 -3.9(19) . .
C6 C3 C4 C5 178.6(12) . .
C1 N1 C5 C4 -2.8(19) . .
Cd1 N1 C5 C4 -178.2(11) . .
C3 C4 C5 N1 5(2) . .
N3 N2 C6 C3 175.7(9) . .
N3 N2 C6 C7 -4.2(17) . .
C2 C3 C6 N2 7.5(15) . .
C4 C3 C6 N2 -175.1(12) . .
C2 C3 C6 C7 -172.6(11) . .
C4 C3 C6 C7 4.8(18) . .
C12 N4 C8 C9 0.4(13) . .
Cd1 N4 C8 C9 168.8(7) 1_665 .
N4 C8 C9 C10 -0.9(14) . .
C8 C9 C10 C11 1.4(13) . .
C8 C9 C10 C13 -176.9(8) . .
C9 C10 C11 C12 -1.4(12) . .
C13 C10 C11 C12 176.9(7) . .
C8 N4 C12 C11 -0.4(12) . .
Cd1 N4 C12 C11 -169.1(6) 1_665 .
C10 C11 C12 N4 0.9(12) . .
N2 N3 C13 C14 -5.7(14) . .
N2 N3 C13 C10 176.2(8) . .
C9 C10 C13 N3 164.9(8) . .
C11 C10 C13 N3 -13.4(12) . .
C9 C10 C13 C14 -13.3(13) . .
C11 C10 C13 C14 168.5(9) . .
O3 Cd1 C15 O2 174.6(5) 2_545 .
O4 Cd1 C15 O2 -15.6(6) 4_675 .
N1 Cd1 C15 O2 82.3(6) . .
N4 Cd1 C15 O2 -102.7(6) 1_445 .
O1 Cd1 C15 O2 178.2(10) . .
O3 Cd1 C15 O1 -3.6(7) 2_545 .
O4 Cd1 C15 O1 166.2(5) 4_675 .
O2 Cd1 C15 O1 -178.2(10) . .
N1 Cd1 C15 O1 -95.9(6) . .
N4 Cd1 C15 O1 79.1(6) 1_445 .
O3 Cd1 C15 C16A 139(5) 2_545 .
O4 Cd1 C15 C16A -51(5) 4_675 .
O2 Cd1 C15 C16A -36(5) . .
N1 Cd1 C15 C16A 47(5) . .
N4 Cd1 C15 C16A -138(5) 1_445 .
O1 Cd1 C15 C16A 143(5) . .
O3 Cd1 C15 C16B -130(9) 2_545 .
O4 Cd1 C15 C16B 40(9) 4_675 .
O2 Cd1 C15 C16B 56(9) . .
N1 Cd1 C15 C16B 138(9) . .
N4 Cd1 C15 C16B -47(9) 1_445 .
O1 Cd1 C15 C16B -126(9) . .
O2 C15 C16A C17A 179.1(12) . .
O1 C15 C16A C17A -11(2) . .
C16B C15 C16A C17A 53(4) . .
Cd1 C15 C16A C17A -149(4) . .
O2 C15 C16A C21A 2.4(18) . .
O1 C15 C16A C21A 172.2(11) . .
C16B C15 C16A C21A -124(6) . .
Cd1 C15 C16A C21A 34(5) . .
C21A C16A C17A C18A 0.0 . .
C15 C16A C17A C18A -177(2) . .
C16A C17A C18A C19A 0.0 . .
C17A C18A C19A C20A 0.0 . .
C17A C18A C19A O5A -179.1(19) . .
C18A C19A C20A C21A 0.0 . .
O5A C19A C20A C21A 179(2) . .
C19A C20A C21A C16A 0.0 . .
C17A C16A C21A C20A 0.0 . .
C15 C16A C21A C20A 177(2) . .
C27A C22A C23A C24A 0.0 . .
C27A C22A C23A C28 178(2) . .
C22A C23A C24A C25A 0.0 . .
C28 C23A C24A C25A -178(2) . .
C23A C24A C25A C26A 0.0 . .
C24A C25A C26A C27A 0.0 . .
C24A C25A C26A O5A 173.5(16) . .
C23A C22A C27A C26A 0.0 . .
C25A C26A C27A C22A 0.0 . .
O5A C26A C27A C22A -172.1(19) . .
C20A C19A O5A C26A -125.8(15) . .
C18A C19A O5A C26A 53.3(19) . .
C25A C26A O5A C19A -148.8(13) . .
C27A C26A O5A C19A 24(2) . .
O2 C15 C16B C21B -16.3(12) . .
O1 C15 C16B C21B 166.6(8) . .
C16A C15 C16B C21B 44(5) . .
Cd1 C15 C16B C21B -69(9) . .
O2 C15 C16B C17B 170.0(9) . .
O1 C15 C16B C17B -7.1(15) . .
C16A C15 C16B C17B -130(6) . .
Cd1 C15 C16B C17B 117(9) . .
C21B C16B C17B C18B 0.0 . .
C15 C16B C17B C18B 173.4(11) . .
C16B C17B C18B C19B 0.0 . .
C17B C18B C19B C20B 0.0 . .
C17B C18B C19B O5B -179.8(10) . .
C18B C19B C20B C21B 0.0 . .
O5B C19B C20B C21B 179.8(9) . .
C17B C16B C21B C20B 0.0 . .
C15 C16B C21B C20B -173.8(11) . .
C19B C20B C21B C16B 0.0 . .
C27B C22B C23B C24B 0.0 . .
C27B C22B C23B C28 169.0(18) . .
C22B C23B C24B C25B 0.0 . .
C28 C23B C24B C25B -169.4(18) . .
C23B C24B C25B C26B 0.0 . .
C24B C25B C26B C27B 0.0 . .
C24B C25B C26B O5B -179.2(14) . .
C23B C22B C27B C26B 0.0 . .
C25B C26B C27B C22B 0.0 . .
O5B C26B C27B C22B 179.1(15) . .
C20B C19B O5B C26B -113.0(12) . .
C18B C19B O5B C26B 66.8(13) . .
C27B C26B O5B C19B 18.1(16) . .
C25B C26B O5B C19B -162.8(10) . .
C24A C23A C28 O3 165.7(10) . .
C22A C23A C28 O3 -12(2) . .
C24A C23A C28 O4 -14(2) . .
C22A C23A C28 O4 168.2(10) . .
C24A C23A C28 C23B 97(32) . .
C22A C23A C28 C23B -81(32) . .
C24B C23B C28 O3 166.2(8) . .
C22B C23B C28 O3 -3.1(18) . .
C24B C23B C28 O4 -10.5(14) . .
C22B C23B C28 O4 -179.7(10) . .
C24B C23B C28 C23A -81(32) . .
C22B C23B C28 C23A 110(32) . .
O2 C15 O1 Cd1 -1.8(10) . .
C16A C15 O1 Cd1 -170.4(14) . .
C16B C15 O1 Cd1 175.2(9) . .
O3 Cd1 O1 C15 177.0(6) 2_545 .
O4 Cd1 O1 C15 -21.5(8) 4_675 .
O2 Cd1 O1 C15 1.0(5) . .
N1 Cd1 O1 C15 86.3(6) . .
N4 Cd1 O1 C15 -97.9(6) 1_445 .
O1 C15 O2 Cd1 2.0(11) . .
C16A C15 O2 Cd1 171.6(12) . .
C16B C15 O2 Cd1 -174.8(9) . .
O3 Cd1 O2 C15 -9.5(9) 2_545 .
O4 Cd1 O2 C15 166.5(6) 4_675 .
N1 Cd1 O2 C15 -98.4(6) . .
N4 Cd1 O2 C15 77.0(6) 1_445 .
O1 Cd1 O2 C15 -1.0(5) . .
O4 C28 O3 Cd1 -69(3) . 2
C23A C28 O3 Cd1 111(3) . 2
C23B C28 O3 Cd1 114(3) . 2
O3 C28 O4 Cd1 -13.4(11) . 4_576
C23A C28 O4 Cd1 166.1(15) . 4_576
C23B C28 O4 Cd1 163.0(11) . 4_576
C3C N1C C1C O1C 178(4) . .
C2C N1C C1C O1C 2(5) . .
C3D N1D C1D O1D 30(10) . .
C2D N1D C1D O1D -170(7) . .
