#------------------------------------------------------------------------------
#$Date: 2019-11-24 02:49:15 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236334 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/65/7236592.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_7236592
loop_
_publ_author_name
'Zhao, Dan'
'Liu, Xiao-Hui'
'Zhao, Yue'
'Wang, Peng'
'Liu, Yi'
'Azam, Mohammad'
'Al-Resayes, Saud I.'
'Lu, Yi'
'Sun, Wei-Yin'
_publ_section_title
;
 Luminescent Cd(ii)--organic frameworks with chelating NH2 sites for
 selective detection of Fe(iii) and antibiotics
;
_journal_issue                   30
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              15797
_journal_paper_doi               10.1039/C7TA03849F
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C41 H36 Cd2 N6 O8 [+ solvent]'
_chemical_formula_sum            'C41 H36 Cd2 N6 O8'
_chemical_formula_weight         965.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-04 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.677(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.068(3)
_cell_length_b                   10.0444(13)
_cell_length_c                   43.667(5)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.20
_cell_volume                     10545(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            34655
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         0.934
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.5681
_refine_diff_density_max         1.321
_refine_diff_density_min         -2.852
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         11990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0317P)²+146.8092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10842
_reflns_number_total             11990
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ta03849f2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' 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_sg_symbol_H-M      'C 2/c'
_cod_database_code               7236592
_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_min   0.796
_shelx_estimated_absorpt_t_max   0.835
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.25722(2) -0.00976(4) 0.86235(2) 0.02761(11) Uani 1 1 d . . . . .
Cd2 Cd 0.32603(2) 0.44951(5) 0.85886(2) 0.03257(12) Uani 1 1 d . . . . .
C1 C 0.2730(3) -0.3573(7) 1.08713(14) 0.0371(14) Uani 1 1 d . . . . .
C2 C 0.2856(3) -0.2652(6) 1.06022(14) 0.0360(14) Uani 1 1 d . . . . .
C3 C 0.2524(4) -0.1555(8) 1.05378(18) 0.063(2) Uani 1 1 d . . . . .
H3 H 0.2234 -0.1344 1.0663 0.076 Uiso 1 1 calc R U . . .
C4 C 0.2626(4) -0.0780(8) 1.02872(18) 0.059(2) Uani 1 1 d . . . . .
H4 H 0.2392 -0.0062 1.0242 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3056(3) -0.1021(7) 1.01011(15) 0.0458(17) Uani 1 1 d . . . . .
C6 C 0.3392(4) -0.2102(9) 1.01668(19) 0.069(3) Uani 1 1 d . . . . .
H6 H 0.3689 -0.2282 1.0045 0.083 Uiso 1 1 calc R U . . .
C7 C 0.3292(4) -0.2933(8) 1.04141(17) 0.056(2) Uani 1 1 d . . . . .
H7 H 0.3516 -0.3673 1.0453 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3143(3) -0.0157(6) 0.98289(15) 0.0428(16) Uani 1 1 d . . . . .
C9 C 0.3359(3) -0.0278(6) 0.81791(16) 0.0395(15) Uani 1 1 d . . . . .
C10 C 0.3839(3) -0.0458(6) 0.79710(15) 0.0347(13) Uani 1 1 d . . . . .
C11 C 0.3781(3) -0.0096(6) 0.76654(15) 0.0394(14) Uani 1 1 d . . . . .
H11 H 0.3440 0.0207 0.7586 0.047 Uiso 1 1 calc R U . . .
C12 C 0.4230(3) -0.0182(6) 0.74764(15) 0.0364(14) Uani 1 1 d . . . . .
H12 H 0.4182 0.0019 0.7269 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4752(3) -0.0569(6) 0.75982(15) 0.0383(15) Uani 1 1 d . . . . .
C14 C 0.4802(3) -0.0939(7) 0.79066(15) 0.0424(16) Uani 1 1 d . . . . .
H14 H 0.5145 -0.1210 0.7992 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4344(3) -0.0903(6) 0.80845(16) 0.0403(15) Uani 1 1 d . . . . .
H15 H 0.4380 -0.1189 0.8287 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3176(3) 0.1478(6) 0.93101(14) 0.0349(13) Uani 1 1 d . . . . .
C17 C 0.3133(2) 0.2341(6) 0.90305(13) 0.0281(12) Uani 1 1 d . . . . .
C18 C 0.3369(3) 0.0195(6) 0.93057(14) 0.0372(14) Uani 1 1 d . . . . .
H18 H 0.3510 -0.0142 0.9127 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3358(3) -0.0605(7) 0.95617(14) 0.0394(14) Uani 1 1 d . . . . .
H19 H 0.3499 -0.1466 0.9553 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3007(5) 0.1982(8) 0.95804(17) 0.069(3) Uani 1 1 d . . . . .
H20 H 0.2907 0.2875 0.9593 0.083 Uiso 1 1 calc R U . . .
C21 C 0.2983(5) 0.1170(8) 0.98379(17) 0.073(3) Uani 1 1 d . . . . .
H21 H 0.2858 0.1522 1.0019 0.088 Uiso 1 1 calc R U . . .
C22 C 0.1632(2) -0.0365(6) 0.82699(13) 0.0314(12) Uani 1 1 d . . . . .
C23 C 0.1113(2) -0.0420(6) 0.80565(13) 0.0289(12) Uani 1 1 d . . . . .
C24 C 0.0795(3) 0.0701(6) 0.80052(14) 0.0341(13) Uani 1 1 d . . . . .
H24 H 0.0875 0.1474 0.8116 0.041 Uiso 1 1 calc R U . . .
C25 C 0.0360(3) 0.0679(6) 0.77902(14) 0.0333(13) Uani 1 1 d . . . . .
H25 H 0.0147 0.1443 0.7757 0.040 Uiso 1 1 calc R U . . .
C26 C 0.0231(2) -0.0471(6) 0.76205(13) 0.0287(12) Uani 1 1 d . . . . .
C27 C 0.0545(3) -0.1609(6) 0.76846(14) 0.0338(13) Uani 1 1 d . . . . .
H27 H 0.0459 -0.2396 0.7581 0.041 Uiso 1 1 calc R U . . .
C28 C 0.0983(3) -0.1585(6) 0.79008(14) 0.0343(13) Uani 1 1 d . . . . .
H28 H 0.1189 -0.2353 0.7942 0.041 Uiso 1 1 calc R U . . .
C29 C 0.4033(4) 0.2821(8) 0.81717(19) 0.057(2) Uani 1 1 d . . . . .
H29A H 0.4087 0.2028 0.8296 0.068 Uiso 1 1 calc R U . . .
H29B H 0.4131 0.2607 0.7965 0.068 Uiso 1 1 calc R U . . .
C30 C 0.4400(3) 0.3888(8) 0.82944(19) 0.054(2) Uani 1 1 d . . . . .
H30A H 0.4786 0.3622 0.8279 0.065 Uiso 1 1 calc R U . . .
H30B H 0.4340 0.4690 0.8174 0.065 Uiso 1 1 calc R U . . .
C31 C 0.4450(3) 0.3087(8) 0.88299(18) 0.0501(18) Uani 1 1 d . . . . .
H31A H 0.4155 0.2428 0.8825 0.060 Uiso 1 1 calc R U . . .
H31B H 0.4474 0.3465 0.9035 0.060 Uiso 1 1 calc R U . . .
C32 C 0.4518(4) 0.5463(11) 0.8702(4) 0.101(4) Uani 0.41(5) 1 d . . P A 1
H32A H 0.4832 0.5310 0.8845 0.121 Uiso 0.41(5) 1 calc R U P A 1
H32B H 0.4663 0.5878 0.8522 0.121 Uiso 0.41(5) 1 calc R U P A 1
C33 C 0.4187(12) 0.633(3) 0.8829(13) 0.081(12) Uani 0.41(5) 1 d . . P A 1
H33A H 0.4347 0.7200 0.8793 0.097 Uiso 0.41(5) 1 calc R U P A 1
H33B H 0.4227 0.6178 0.9048 0.097 Uiso 0.41(5) 1 calc R U P A 1
N4 N 0.3620(3) 0.6463(6) 0.87624(15) 0.0507(16) Uani 0.41(5) 1 d . . P A 1
H4A H 0.3561 0.7089 0.8621 0.061 Uiso 0.41(5) 1 calc R U P A 1
H4B H 0.3451 0.6710 0.8930 0.061 Uiso 0.41(5) 1 calc R U P A 1
C32' C 0.4518(4) 0.5463(11) 0.8702(4) 0.101(4) Uani 0.59(5) 1 d . . P A 2
H32C H 0.4627 0.5412 0.8919 0.121 Uiso 0.59(5) 1 calc R U P A 2
H32D H 0.4856 0.5602 0.8593 0.121 Uiso 0.59(5) 1 calc R U P A 2
N4' N 0.3620(3) 0.6463(6) 0.87624(15) 0.0507(16) Uani 0.59(5) 1 d . . P A 2
H4'A H 0.3414 0.7136 0.8688 0.061 Uiso 0.59(5) 1 calc R U P A 2
H4'B H 0.3620 0.6489 0.8966 0.061 Uiso 0.59(5) 1 calc R U P A 2
C33' C 0.4194(7) 0.6578(17) 0.8660(7) 0.053(6) Uani 0.59(5) 1 d . . P A 2
H33C H 0.4177 0.6798 0.8443 0.064 Uiso 0.59(5) 1 calc R U P A 2
H33D H 0.4374 0.7313 0.8768 0.064 Uiso 0.59(5) 1 calc R U P A 2
C34 C 0.7000(3) 0.0611(8) 0.86173(17) 0.0464(17) Uani 1 1 d . . . . .
H34 H 0.7135 0.1365 0.8719 0.056 Uiso 1 1 calc R U . . .
C35 C 0.6944(3) -0.1165(8) 0.83878(19) 0.0525(19) Uani 1 1 d . . . . .
H35 H 0.7053 -0.1945 0.8293 0.063 Uiso 1 1 calc R U . . .
C36 C 0.5962(3) 0.1058(7) 0.86383(16) 0.0380(14) Uani 1 1 d . . . . .
C37 C 0.5991(3) 0.2368(6) 0.87331(15) 0.0367(14) Uani 1 1 d . . . . .
H37 H 0.6331 0.2807 0.8748 0.044 Uiso 1 1 calc R U . . .
C38 C 0.5512(3) 0.3019(8) 0.88054(16) 0.0423(16) Uani 1 1 d . . . . .
H38 H 0.5531 0.3890 0.8877 0.051 Uiso 1 1 calc R U . . .
C39 C 0.4996(3) 0.2387(8) 0.87725(17) 0.0459(17) Uani 1 1 d . . . . .
C40 C 0.4983(3) 0.1078(8) 0.8692(2) 0.055(2) Uani 1 1 d . . . . .
H40 H 0.4644 0.0630 0.8684 0.066 Uiso 1 1 calc R U . . .
C41 C 0.5467(3) 0.0385(8) 0.8619(2) 0.060(2) Uani 1 1 d . . . . .
H41 H 0.5451 -0.0503 0.8560 0.072 Uiso 1 1 calc R U . . .
N1 N 0.7309(2) -0.0306(5) 0.85169(13) 0.0367(12) Uani 1 1 d . . . . .
N2 N 0.6420(3) -0.0828(7) 0.84051(19) 0.064(2) Uani 1 1 d . . . . .
N3 N 0.6458(2) 0.0364(5) 0.85588(13) 0.0394(12) Uani 1 1 d . . . . .
N5 N 0.4293(2) 0.4158(6) 0.86099(15) 0.0468(14) Uani 1 1 d . . . . .
N6 N 0.3425(3) 0.3231(6) 0.81692(13) 0.0501(16) Uani 1 1 d . . . . .
H6A H 0.3211 0.2507 0.8169 0.060 Uiso 1 1 calc R U . . .
H6B H 0.3339 0.3693 0.8000 0.060 Uiso 1 1 calc R U . . .
O1 O 0.19232(18) -0.1401(4) 0.83021(10) 0.0375(10) Uani 1 1 d . . . . .
O2 O 0.17569(19) 0.0727(4) 0.83952(10) 0.0388(10) Uani 1 1 d . . . . .
O3 O 0.2971(2) -0.4631(5) 1.09070(11) 0.0443(11) Uani 1 1 d . . . . .
O4 O 0.2390(2) -0.3094(5) 1.10557(10) 0.0408(11) Uani 1 1 d . . . . .
O5 O 0.3401(2) -0.0851(5) 0.84384(11) 0.0507(13) Uani 1 1 d . . . . .
O6 O 0.2961(2) 0.0427(5) 0.80978(12) 0.0476(12) Uani 1 1 d . . . . .
O7 O 0.30185(19) 0.1812(4) 0.87720(9) 0.0364(10) Uani 1 1 d . . . . .
O8 O 0.3213(2) 0.3562(4) 0.90609(10) 0.0370(10) Uani 1 1 d . . . . .
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'
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'
H H 0.0000 0.0000 '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
O7 Cd1 O4 119.24(16) . 7_547
O7 Cd1 O2 101.56(16) . .
O4 Cd1 O2 123.76(17) 7_547 .
O7 Cd1 O5 88.42(18) . .
O4 Cd1 O5 86.79(17) 7_547 .
O2 Cd1 O5 133.98(18) . .
O7 Cd1 O1 154.02(15) . .
O4 Cd1 O1 86.11(16) 7_547 .
O2 Cd1 O1 55.61(15) . .
O5 Cd1 O1 99.38(18) . .
O7 Cd1 O3 96.68(16) . 7_547
O4 Cd1 O3 54.49(16) 7_547 7_547
O2 Cd1 O3 85.80(16) . 7_547
O5 Cd1 O3 138.05(17) . 7_547
O1 Cd1 O3 93.90(16) . 7_547
O7 Cd1 O6 83.99(16) . .
O4 Cd1 O6 134.54(16) 7_547 .
O2 Cd1 O6 83.03(16) . .
O5 Cd1 O6 53.15(17) . .
O1 Cd1 O6 81.14(16) . .
O3 Cd1 O6 168.71(16) 7_547 .
O7 Cd1 C1 108.92(18) . 7_547
O4 Cd1 C1 27.85(18) 7_547 7_547
O2 Cd1 C1 105.87(19) . 7_547
O5 Cd1 C1 113.06(19) . 7_547
O1 Cd1 C1 90.87(18) . 7_547
O3 Cd1 C1 26.67(18) 7_547 7_547
O6 Cd1 C1 161.90(19) . 7_547
O8 Cd2 N4 95.1(2) . .
O8 Cd2 N4' 95.1(2) . .
O8 Cd2 N6 121.15(18) . .
N4 Cd2 N6 132.5(2) . .
N4' Cd2 N6 132.5(2) . .
O8 Cd2 N1 93.91(18) . 3_455
N4 Cd2 N1 109.3(2) . 3_455
N4' Cd2 N1 109.3(2) . 3_455
N6 Cd2 N1 98.5(2) . 3_455
O8 Cd2 N5 90.10(19) . .
N4 Cd2 N5 75.2(2) . .
N4' Cd2 N5 75.2(2) . .
N6 Cd2 N5 75.2(2) . .
N1 Cd2 N5 173.7(2) 3_455 .
O3 C1 O4 124.6(6) . .
O3 C1 C2 120.9(6) . .
O4 C1 C2 114.4(6) . .
O3 C1 Cd1 67.0(4) . 7_547
O4 C1 Cd1 57.6(3) . 7_547
C2 C1 Cd1 172.0(5) . 7_547
C3 C2 C7 119.1(6) . .
C3 C2 C1 120.1(6) . .
C7 C2 C1 120.7(6) . .
C4 C3 C2 119.4(7) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C5 C4 C3 122.8(8) . .
C5 C4 H4 118.6 . .
C3 C4 H4 118.6 . .
C4 C5 C6 118.0(6) . .
C4 C5 C8 120.5(7) . .
C6 C5 C8 121.5(7) . .
C5 C6 C7 120.9(7) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C2 C7 C6 119.8(7) . .
C2 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C19 C8 C21 117.0(6) . .
C19 C8 C5 123.9(6) . .
C21 C8 C5 119.1(6) . .
O6 C9 O5 123.1(6) . .
O6 C9 C10 120.1(6) . .
O5 C9 C10 116.7(6) . .
C15 C10 C11 119.0(6) . .
C15 C10 C9 120.8(6) . .
C11 C10 C9 120.1(6) . .
C10 C11 C12 120.6(7) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C11 C12 C13 120.0(6) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C14 118.4(6) . .
C12 C13 C13 120.5(7) . 2_656
C14 C13 C13 121.1(8) . 2_656
C15 C14 C13 120.1(7) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C10 C15 C14 121.7(6) . .
C10 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C20 C16 C18 118.5(6) . .
C20 C16 C17 118.6(6) . .
C18 C16 C17 122.9(5) . .
O8 C17 O7 122.2(5) . .
O8 C17 C16 118.6(5) . .
O7 C17 C16 119.2(5) . .
C16 C18 C19 121.2(6) . .
C16 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C8 C19 C18 121.3(6) . .
C8 C19 H19 119.3 . .
C18 C19 H19 119.3 . .
C16 C20 C21 120.4(7) . .
C16 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C8 C21 C20 121.2(7) . .
C8 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
O2 C22 O1 123.5(6) . .
O2 C22 C23 118.1(5) . .
O1 C22 C23 118.3(5) . .
C24 C23 C28 120.1(5) . .
C24 C23 C22 120.2(5) . .
C28 C23 C22 119.5(5) . .
C25 C24 C23 119.9(6) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 121.3(5) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C27 C26 C25 117.8(5) . .
C27 C26 C26 121.4(4) . 2_556
C25 C26 C26 120.8(4) . 2_556
C28 C27 C26 120.9(6) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C27 C28 C23 119.9(6) . .
C27 C28 H28 120.0 . .
C23 C28 H28 120.0 . .
C30 C29 N6 111.5(6) . .
C30 C29 H29A 109.3 . .
N6 C29 H29A 109.3 . .
C30 C29 H29B 109.3 . .
N6 C29 H29B 109.3 . .
H29A C29 H29B 108.0 . .
N5 C30 C29 110.7(7) . .
N5 C30 H30A 109.5 . .
C29 C30 H30A 109.5 . .
N5 C30 H30B 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 108.1 . .
N5 C31 C39 115.2(6) . .
N5 C31 H31A 108.5 . .
C39 C31 H31A 108.5 . .
N5 C31 H31B 108.5 . .
C39 C31 H31B 108.5 . .
H31A C31 H31B 107.5 . .
C33 C32 N5 118.8(14) . .
C33 C32 H32A 107.6 . .
N5 C32 H32A 107.6 . .
C33 C32 H32B 107.6 . .
N5 C32 H32B 107.6 . .
H32A C32 H32B 107.1 . .
C32 C33 N4 126(3) . .
C32 C33 H33A 105.9 . .
N4 C33 H33A 105.9 . .
C32 C33 H33B 105.9 . .
N4 C33 H33B 105.9 . .
H33A C33 H33B 106.2 . .
C33 N4 Cd2 110.0(12) . .
C33 N4 H4A 109.7 . .
Cd2 N4 H4A 109.7 . .
C33 N4 H4B 109.7 . .
Cd2 N4 H4B 109.7 . .
H4A N4 H4B 108.2 . .
C33' C32' N5 119.4(11) . .
C33' C32' H32C 107.5 . .
N5 C32' H32C 107.5 . .
C33' C32' H32D 107.5 . .
N5 C32' H32D 107.5 . .
H32C C32' H32D 107.0 . .
C33' N4' Cd2 108.3(7) . .
C33' N4' H4'A 110.0 . .
Cd2 N4' H4'A 110.0 . .
C33' N4' H4'B 110.0 . .
Cd2 N4' H4'B 110.0 . .
H4'A N4' H4'B 108.4 . .
C32' C33' N4' 115.5(16) . .
C32' C33' H33C 108.4 . .
N4' C33' H33C 108.4 . .
C32' C33' H33D 108.4 . .
N4' C33' H33D 108.4 . .
H33C C33' H33D 107.5 . .
N1 C34 N3 112.3(7) . .
N1 C34 H34 123.8 . .
N3 C34 H34 123.8 . .
N2 C35 N1 115.1(7) . .
N2 C35 H35 122.5 . .
N1 C35 H35 122.5 . .
C41 C36 C37 121.4(6) . .
C41 C36 N3 118.5(6) . .
C37 C36 N3 120.2(6) . .
C38 C37 C36 119.4(6) . .
C38 C37 H37 120.3 . .
C36 C37 H37 120.3 . .
C37 C38 C39 120.7(7) . .
C37 C38 H38 119.6 . .
C39 C38 H38 119.6 . .
C40 C39 C38 118.5(6) . .
C40 C39 C31 118.6(7) . .
C38 C39 C31 122.9(7) . .
C39 C40 C41 121.8(7) . .
C39 C40 H40 119.1 . .
C41 C40 H40 119.1 . .
C36 C41 C40 118.0(7) . .
C36 C41 H41 121.0 . .
C40 C41 H41 121.0 . .
C34 N1 C35 103.2(6) . .
C34 N1 Cd2 127.5(5) . 3_545
C35 N1 Cd2 129.1(4) . 3_545
C35 N2 N3 102.2(6) . .
C34 N3 N2 107.2(5) . .
C34 N3 C36 132.5(6) . .
N2 N3 C36 120.2(6) . .
C30 N5 C32' 110.6(8) . .
C30 N5 C32 110.6(8) . .
C30 N5 C31 115.6(6) . .
C32' N5 C31 113.0(8) . .
C32 N5 C31 113.0(8) . .
C30 N5 Cd2 102.2(4) . .
C32' N5 Cd2 104.0(5) . .
C32 N5 Cd2 104.0(5) . .
C31 N5 Cd2 110.2(4) . .
C29 N6 Cd2 110.4(5) . .
C29 N6 H6A 109.6 . .
Cd2 N6 H6A 109.6 . .
C29 N6 H6B 109.6 . .
Cd2 N6 H6B 109.6 . .
H6A N6 H6B 108.1 . .
C22 O1 Cd1 87.6(4) . .
C22 O2 Cd1 93.2(4) . .
C1 O3 Cd1 86.3(4) . 7_547
C1 O4 Cd1 94.5(4) . 7_547
C9 O5 Cd1 97.4(4) . .
C9 O6 Cd1 86.3(4) . .
C17 O7 Cd1 133.4(4) . .
C17 O8 Cd2 108.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O7 2.278(4) .
Cd1 O4 2.293(4) 7_547
Cd1 O2 2.312(4) .
Cd1 O5 2.314(5) .
Cd1 O1 2.433(5) .
Cd1 O3 2.497(5) 7_547
Cd1 O6 2.574(5) .
Cd1 C1 2.707(6) 7_547
Cd2 O8 2.273(4) .
Cd2 N4 2.273(6) .
Cd2 N4' 2.273(6) .
Cd2 N6 2.279(6) .
Cd2 N1 2.304(5) 3_455
Cd2 N5 2.506(6) .
C1 O3 1.217(8) .
C1 O4 1.269(8) .
C1 C2 1.537(8) .
C1 Cd1 2.707(6) 7_547
C2 C3 1.382(10) .
C2 C7 1.391(10) .
C3 C4 1.374(10) .
C3 H3 0.9300 .
C4 C5 1.368(10) .
C4 H4 0.9300 .
C5 C6 1.376(11) .
C5 C8 1.494(9) .
C6 C7 1.395(10) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C19 1.375(9) .
C8 C21 1.388(10) .
C9 O6 1.230(9) .
C9 O5 1.270(8) .
C9 C10 1.515(8) .
C10 C15 1.365(10) .
C10 C11 1.384(9) .
C11 C12 1.392(9) .
C11 H11 0.9300 .
C12 C13 1.396(10) .
C12 H12 0.9300 .
C13 C14 1.396(9) .
C13 C13 1.502(12) 2_656
C14 C15 1.378(9) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C20 1.364(9) .
C16 C18 1.370(9) .
C16 C17 1.497(8) .
C17 O8 1.248(7) .
C17 O7 1.266(7) .
C18 C19 1.378(9) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.393(10) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 O2 1.255(7) .
C22 O1 1.260(7) .
C22 C23 1.524(8) .
C23 C24 1.374(8) .
C23 C28 1.382(8) .
C24 C25 1.373(8) .
C24 H24 0.9300 .
C25 C26 1.400(8) .
C25 H25 0.9300 .
C26 C27 1.392(8) .
C26 C26 1.494(11) 2_556
C27 C28 1.381(9) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.474(12) .
C29 N6 1.519(10) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N5 1.439(10) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 N5 1.479(10) .
C31 C39 1.522(9) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.32(4) .
C32 N5 1.468(11) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 N4 1.39(3) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
N4 H4A 0.8900 .
N4 H4B 0.8900 .
C32' C33' 1.37(2) .
C32' N5 1.468(11) .
C32' H32C 0.9700 .
C32' H32D 0.9700 .
N4' C33' 1.477(18) .
N4' H4'A 0.8900 .
N4' H4'B 0.8900 .
C33' H33C 0.9700 .
C33' H33D 0.9700 .
C34 N1 1.274(8) .
C34 N3 1.341(9) .
C34 H34 0.9300 .
C35 N2 1.310(9) .
C35 N1 1.338(9) .
C35 H35 0.9300 .
C36 C41 1.369(10) .
C36 C37 1.381(9) .
C36 N3 1.439(8) .
C37 C38 1.375(9) .
C37 H37 0.9300 .
C38 C39 1.394(10) .
C38 H38 0.9300 .
C39 C40 1.361(11) .
C40 C41 1.406(10) .
C40 H40 0.9300 .
C41 H41 0.9300 .
N1 Cd2 2.304(5) 3_545
N2 N3 1.374(8) .
N6 H6A 0.8900 .
N6 H6B 0.8900 .
O3 Cd1 2.497(5) 7_547
O4 Cd1 2.293(4) 7_547
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 C1 C2 C3 170.4(7) . .
O4 C1 C2 C3 -14.0(10) . .
O3 C1 C2 C7 -7.4(11) . .
O4 C1 C2 C7 168.3(7) . .
C7 C2 C3 C4 1.0(13) . .
C1 C2 C3 C4 -176.8(8) . .
C2 C3 C4 C5 -2.1(15) . .
C3 C4 C5 C6 1.3(14) . .
C3 C4 C5 C8 179.1(8) . .
C4 C5 C6 C7 0.5(15) . .
C8 C5 C6 C7 -177.2(8) . .
C3 C2 C7 C6 0.7(13) . .
C1 C2 C7 C6 178.5(8) . .
C5 C6 C7 C2 -1.5(15) . .
C4 C5 C8 C19 -147.8(8) . .
C6 C5 C8 C19 29.9(13) . .
C4 C5 C8 C21 30.1(12) . .
C6 C5 C8 C21 -152.1(10) . .
O6 C9 C10 C15 161.3(6) . .
O5 C9 C10 C15 -16.7(9) . .
O6 C9 C10 C11 -14.8(9) . .
O5 C9 C10 C11 167.2(6) . .
C15 C10 C11 C12 -0.1(10) . .
C9 C10 C11 C12 176.1(6) . .
C10 C11 C12 C13 -3.4(10) . .
C11 C12 C13 C14 3.7(9) . .
C11 C12 C13 C13 -175.5(5) . 2_656
C12 C13 C14 C15 -0.7(10) . .
C13 C13 C14 C15 178.5(5) 2_656 .
C11 C10 C15 C14 3.2(10) . .
C9 C10 C15 C14 -173.0(6) . .
C13 C14 C15 C10 -2.8(10) . .
C20 C16 C17 O8 34.5(10) . .
C18 C16 C17 O8 -146.6(7) . .
C20 C16 C17 O7 -145.6(8) . .
C18 C16 C17 O7 33.3(9) . .
C20 C16 C18 C19 4.5(11) . .
C17 C16 C18 C19 -174.4(6) . .
C21 C8 C19 C18 -5.6(12) . .
C5 C8 C19 C18 172.4(7) . .
C16 C18 C19 C8 1.4(11) . .
C18 C16 C20 C21 -5.9(14) . .
C17 C16 C20 C21 173.0(9) . .
C19 C8 C21 C20 4.1(15) . .
C5 C8 C21 C20 -174.0(9) . .
C16 C20 C21 C8 1.7(17) . .
O2 C22 C23 C24 -0.1(8) . .
O1 C22 C23 C24 -177.4(6) . .
O2 C22 C23 C28 176.2(6) . .
O1 C22 C23 C28 -1.2(8) . .
C28 C23 C24 C25 -2.5(9) . .
C22 C23 C24 C25 173.7(6) . .
C23 C24 C25 C26 0.1(10) . .
C24 C25 C26 C27 2.3(9) . .
C24 C25 C26 C26 -177.8(7) . 2_556
C25 C26 C27 C28 -2.3(9) . .
C26 C26 C27 C28 177.8(7) 2_556 .
C26 C27 C28 C23 0.0(10) . .
C24 C23 C28 C27 2.5(9) . .
C22 C23 C28 C27 -173.7(6) . .
N6 C29 C30 N5 63.4(8) . .
N5 C32 C33 N4 -33(5) . .
C32 C33 N4 Cd2 26(5) . .
N5 C32' C33' N4' 47(3) . .
Cd2 N4' C33' C32' -46(2) . .
C41 C36 C37 C38 -1.0(11) . .
N3 C36 C37 C38 179.4(6) . .
C36 C37 C38 C39 -2.5(11) . .
C37 C38 C39 C40 5.4(11) . .
C37 C38 C39 C31 -176.0(7) . .
N5 C31 C39 C40 -114.4(9) . .
N5 C31 C39 C38 67.0(10) . .
C38 C39 C40 C41 -4.8(13) . .
C31 C39 C40 C41 176.5(8) . .
C37 C36 C41 C40 1.5(12) . .
N3 C36 C41 C40 -178.9(7) . .
C39 C40 C41 C36 1.5(14) . .
N3 C34 N1 C35 0.3(9) . .
N3 C34 N1 Cd2 -174.1(4) . 3_545
N2 C35 N1 C34 -0.4(10) . .
N2 C35 N1 Cd2 173.9(6) . 3_545
N1 C35 N2 N3 0.3(10) . .
N1 C34 N3 N2 -0.2(9) . .
N1 C34 N3 C36 176.5(7) . .
C35 N2 N3 C34 -0.1(9) . .
C35 N2 N3 C36 -177.3(7) . .
C41 C36 N3 C34 -162.3(8) . .
C37 C36 N3 C34 17.3(11) . .
C41 C36 N3 N2 14.0(10) . .
C37 C36 N3 N2 -166.4(7) . .
C29 C30 N5 C32' -161.9(7) . .
C29 C30 N5 C32 -161.9(7) . .
C29 C30 N5 C31 68.1(8) . .
C29 C30 N5 Cd2 -51.6(7) . .
C33' C32' N5 C30 88.5(18) . .
C33' C32' N5 C31 -140.1(17) . .
C33' C32' N5 Cd2 -20.6(19) . .
C33 C32 N5 C30 127(3) . .
C33 C32 N5 C31 -102(3) . .
C33 C32 N5 Cd2 18(3) . .
C39 C31 N5 C30 40.2(9) . .
C39 C31 N5 C32' -88.7(8) . .
C39 C31 N5 C32 -88.7(8) . .
C39 C31 N5 Cd2 155.4(5) . .
C30 C29 N6 Cd2 -36.5(7) . .
O2 C22 O1 Cd1 -1.1(6) . .
C23 C22 O1 Cd1 176.2(5) . .
O1 C22 O2 Cd1 1.1(6) . .
C23 C22 O2 Cd1 -176.1(4) . .
O4 C1 O3 Cd1 3.1(7) . 7_547
C2 C1 O3 Cd1 178.3(6) . 7_547
O3 C1 O4 Cd1 -3.4(7) . 7_547
C2 C1 O4 Cd1 -178.8(5) . 7_547
O6 C9 O5 Cd1 0.2(7) . .
C10 C9 O5 Cd1 178.1(5) . .
O5 C9 O6 Cd1 -0.1(7) . .
C10 C9 O6 Cd1 -178.0(5) . .
O8 C17 O7 Cd1 -155.7(4) . .
C16 C17 O7 Cd1 24.4(8) . .
O7 C17 O8 Cd2 -9.3(7) . .
C16 C17 O8 Cd2 170.6(4) . .
