#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:26:20 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/07/7240757.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_7240757
loop_
_publ_author_name
'Han, Aiying'
'Su, Hao'
'Xu, Guohong'
'Khan, Maroof Ahmad'
'Li, Hui'
_publ_section_title
;
 Synthesis, crystal structures, and luminescent properties of Zn(ii),
 Cd(ii), Eu(iii) complexes and detection of Fe(iii) ions based on a
 diacylhydrazone Schiff base
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              23372
_journal_page_last               23378
_journal_paper_doi               10.1039/D0RA03642K
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C36 H28 Cd2 N12 O16, C3 H7 N O, H2 O, 2(O)'
_chemical_formula_sum            'C39 H37 Cd2 N13 O21'
_chemical_formula_weight         1248.61
_chemical_name_systematic        'HAN 10'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-11-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-09 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.42(3)
_cell_angle_beta                 104.13(3)
_cell_angle_gamma                95.41(3)
_cell_formula_units_Z            2
_cell_length_a                   12.091(2)
_cell_length_b                   12.459(3)
_cell_length_c                   17.130(3)
_cell_measurement_reflns_used    9235
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.481
_cell_measurement_theta_min      2.019
_cell_volume                     2490.0(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37516
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.481
_diffrn_reflns_theta_min         2.019
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8967
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.0029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         16247
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0575
_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)+(0.0936P)²+1.6395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13260
_reflns_number_total             16247
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra03642k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7240756--7240758.cif.'
_cod_database_code               7240757
_shelx_shelxl_version_number     2018/3
_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_max   0.833
_shelx_estimated_absorpt_t_min   0.805
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2AA-O1AA
 2.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1AA) \\sim Ueq, Uanis(O2AA) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
4.a Riding coordinates:
 N10(H10), N4(H4), N3(H3), N9(H9), O18(H18A,H18B)
4.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C9(H9A,H9B), C10(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C7(H7), C3(H3A), C6(H6), C12(H12), C36(H36), C30(H30), C16(H16),
 C21(H21), C2(H2), C14(H14), C17(H17), C25(H25), C20(H20), C34(H34), C33(H33),
 C39(H39)
4.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.72145(2) 0.60630(2) 0.43965(2) 0.02611(8) Uani 1 1 d . . . . .
Cd2 Cd 0.58713(2) 0.72714(2) 0.05954(2) 0.02534(8) Uani 1 1 d . . . . .
N11 N 0.6532(2) 0.5630(2) 0.04349(17) 0.0240(5) Uani 1 1 d . . . . .
N2 N 0.5314(3) 0.8849(2) 0.10192(17) 0.0252(5) Uani 1 1 d . . . . .
O3 O 0.6807(2) 0.7671(2) -0.03382(16) 0.0304(5) Uani 1 1 d . . . . .
N10 N 0.6123(3) 0.4809(2) 0.08663(17) 0.0242(5) Uani 1 1 d . . . . .
H10 H 0.587697 0.419066 0.057499 0.029 Uiso 1 1 d R . . . .
O7 O 0.7264(3) 0.7997(2) 0.17115(17) 0.0358(6) Uani 1 1 d . . . . .
O9 O 0.6166(2) 0.5106(2) 0.32212(15) 0.0302(5) Uani 1 1 d . . . . .
O8 O 0.5153(2) 0.5989(2) 0.13923(16) 0.0304(5) Uani 1 1 d . . . . .
O4 O 0.4136(2) 0.72805(19) -0.02532(16) 0.0291(5) Uani 1 1 d . . . . .
O12 O 0.7596(2) 0.7675(2) 0.37878(17) 0.0335(6) Uani 1 1 d . . . . .
N8 N 0.5250(3) 0.6047(2) 0.42815(17) 0.0265(6) Uani 1 1 d . . . . .
N5 N 0.8735(2) 0.5937(2) 0.38186(17) 0.0250(5) Uani 1 1 d . . . . .
O10 O 0.7978(2) 0.4654(2) 0.50307(16) 0.0314(5) Uani 1 1 d . . . . .
C31 C 0.5249(3) 0.7005(3) 0.5526(2) 0.0284(7) Uani 1 1 d . . . . .
O11 O 0.7237(2) 0.6905(3) 0.55258(18) 0.0417(7) Uani 1 1 d . . . . .
N4 N 0.8976(2) 0.6838(2) 0.33980(18) 0.0253(5) Uani 1 1 d . . . . .
H4 H 0.970470 0.697559 0.336082 0.030 Uiso 1 1 d R . . . .
N3 N 0.6101(3) 0.9320(2) 0.16920(18) 0.0284(6) Uani 1 1 d . . . . .
H3 H 0.616091 1.004436 0.173776 0.034 Uiso 1 1 d R . . . .
N9 N 0.4572(3) 0.5538(3) 0.35838(18) 0.0278(6) Uani 1 1 d . . . . .
H9 H 0.389241 0.520558 0.361740 0.033 Uiso 1 1 d R . . . .
C26 C 0.5426(3) 0.5066(2) 0.13306(19) 0.0223(6) Uani 1 1 d . . . . .
C27 C 0.5001(3) 0.4123(3) 0.1766(2) 0.0247(6) Uani 1 1 d . . . . .
H27A H 0.565098 0.376920 0.206112 0.030 Uiso 1 1 calc R . . . .
H27B H 0.451661 0.360398 0.137500 0.030 Uiso 1 1 calc R . . . .
C24 C 0.8658(3) 0.5685(3) -0.0744(2) 0.0284(7) Uani 1 1 d . . . . .
H24 H 0.886327 0.499834 -0.060356 0.034 Uiso 1 1 calc R . . . .
C22 C 0.7548(3) 0.7201(3) -0.0613(2) 0.0272(6) Uani 1 1 d . . . . .
O2 O 1.0380(3) 0.6242(3) -0.21218(18) 0.0412(7) Uani 1 1 d . . . . .
C29 C 0.5106(3) 0.5072(3) 0.3084(2) 0.0238(6) Uani 1 1 d . . . . .
C32 C 0.6475(3) 0.7218(3) 0.5856(2) 0.0310(7) Uani 1 1 d . . . . .
C23 C 0.7826(3) 0.6112(3) -0.0426(2) 0.0255(6) Uani 1 1 d . . . . .
C5 C 0.3513(3) 0.8997(2) 0.0031(2) 0.0247(6) Uani 1 1 d . . . . .
C8 C 0.7056(3) 0.8838(3) 0.2007(2) 0.0275(7) Uani 1 1 d . . . . .
C7 C 0.4425(3) 0.9348(3) 0.0729(2) 0.0269(6) Uani 1 1 d . . . . .
H7 H 0.436444 0.998907 0.098972 0.032 Uiso 1 1 calc R . . . .
O14 O 1.0417(3) 0.1456(3) 0.3344(2) 0.0452(7) Uani 1 1 d . . . . .
C3 C 0.2506(3) 0.7847(3) -0.1133(2) 0.0280(7) Uani 1 1 d . . . . .
H3A H 0.246431 0.724181 -0.146361 0.034 Uiso 1 1 calc R . . . .
C6 C 0.2638(3) 0.9701(3) -0.0186(2) 0.0293(7) Uani 1 1 d . . . . .
H6 H 0.267407 1.032921 0.011977 0.035 Uiso 1 1 calc R . . . .
C12 C 0.9253(3) 0.5105(3) 0.3740(2) 0.0256(6) Uani 1 1 d . . . . .
H12 H 0.973452 0.514540 0.339061 0.031 Uiso 1 1 calc R . . . .
C36 C 0.4488(3) 0.7377(3) 0.5949(2) 0.0313(7) Uani 1 1 d . . . . .
H36 H 0.370145 0.723362 0.574103 0.038 Uiso 1 1 calc R . . . .
C18 C 0.8538(3) 0.3930(3) 0.4782(2) 0.0272(6) Uani 1 1 d . . . . .
C4 C 0.3430(3) 0.8016(3) -0.0437(2) 0.0232(6) Uani 1 1 d . . . . .
C13 C 0.9142(3) 0.4101(3) 0.4157(2) 0.0264(6) Uani 1 1 d . . . . .
C30 C 0.4709(3) 0.6426(3) 0.4772(2) 0.0289(7) Uani 1 1 d . . . . .
H30 H 0.391302 0.631709 0.463038 0.035 Uiso 1 1 calc R . . . .
C11 C 0.8402(3) 0.7700(3) 0.3452(2) 0.0265(6) Uani 1 1 d . . . . .
C19 C 0.9179(3) 0.6264(3) -0.1262(2) 0.0301(7) Uani 1 1 d . . . . .
C28 C 0.4325(3) 0.4478(3) 0.2351(2) 0.0264(6) Uani 1 1 d . . . . .
H28A H 0.376341 0.494467 0.207945 0.032 Uiso 1 1 calc R . . . .
H28B H 0.391768 0.384920 0.252052 0.032 Uiso 1 1 calc R . . . .
C35 C 0.4899(3) 0.7948(3) 0.6667(2) 0.0318(7) Uani 1 1 d . . . . .
C9 C 0.7854(3) 0.9403(3) 0.2740(2) 0.0310(7) Uani 1 1 d . . . . .
H9A H 0.742690 0.953868 0.313526 0.037 Uiso 1 1 calc R . . . .
H9B H 0.817037 1.009250 0.258910 0.037 Uiso 1 1 calc R . . . .
C1 C 0.1734(3) 0.9456(3) -0.0850(2) 0.0296(7) Uani 1 1 d . . . . .
C16 C 0.9155(3) 0.2103(3) 0.4925(2) 0.0326(7) Uani 1 1 d . . . . .
H16 H 0.916384 0.144342 0.517593 0.039 Uiso 1 1 calc R . . . .
N12 N 1.0054(3) 0.5802(3) -0.1556(2) 0.0345(7) Uani 1 1 d . . . . .
C21 C 0.8107(3) 0.7758(3) -0.1151(2) 0.0311(7) Uani 1 1 d . . . . .
H21 H 0.794452 0.845879 -0.128112 0.037 Uiso 1 1 calc R . . . .
C2 C 0.1672(3) 0.8539(3) -0.1339(2) 0.0299(7) Uani 1 1 d . . . . .
H2 H 0.107503 0.840107 -0.179701 0.036 Uiso 1 1 calc R . . . .
C14 C 0.9712(3) 0.3268(3) 0.3934(2) 0.0295(7) Uani 1 1 d . . . . .
H14 H 1.009584 0.337632 0.352732 0.035 Uiso 1 1 calc R . . . .
C10 C 0.8827(3) 0.8733(3) 0.3111(2) 0.0291(7) Uani 1 1 d . . . . .
H10A H 0.922138 0.855627 0.270448 0.035 Uiso 1 1 calc R . . . .
H10B H 0.937320 0.915556 0.353794 0.035 Uiso 1 1 calc R . . . .
N6 N 1.0277(3) 0.1433(3) 0.4033(2) 0.0390(8) Uani 1 1 d . . . . .
C17 C 0.8589(3) 0.2913(3) 0.5156(2) 0.0319(7) Uani 1 1 d . . . . .
H17 H 0.822665 0.279064 0.557256 0.038 Uiso 1 1 calc R . . . .
C25 C 0.7291(3) 0.5389(3) 0.0065(2) 0.0260(6) Uani 1 1 d . . . . .
H25 H 0.751251 0.469276 0.011671 0.031 Uiso 1 1 calc R . . . .
C15 C 0.9717(3) 0.2288(3) 0.4306(2) 0.0307(7) Uani 1 1 d . . . . .
C20 C 0.8879(3) 0.7303(3) -0.1487(2) 0.0340(8) Uani 1 1 d . . . . .
H20 H 0.920046 0.767631 -0.185872 0.041 Uiso 1 1 calc R . . . .
C34 C 0.6091(4) 0.8194(4) 0.6993(3) 0.0407(9) Uani 1 1 d . . . . .
H34 H 0.635826 0.859916 0.747132 0.049 Uiso 1 1 calc R . . . .
C33 C 0.6843(4) 0.7830(4) 0.6599(2) 0.0381(9) Uani 1 1 d . . . . .
H33 H 0.762416 0.798490 0.682308 0.046 Uiso 1 1 calc R . . . .
N13 N 0.1327(3) 0.7201(3) 0.1433(2) 0.0383(8) Uani 1 1 d . . . . .
C37 C 0.0991(4) 0.7463(4) 0.0586(3) 0.0435(10) Uani 1 1 d . . . . .
H37A H 0.136472 0.815396 0.050763 0.065 Uiso 1 1 calc GR . . . .
H37B H 0.017491 0.748442 0.042471 0.065 Uiso 1 1 calc GR . . . .
H37C H 0.121001 0.692278 0.026645 0.065 Uiso 1 1 calc GR . . . .
C39 C 0.0569(4) 0.7115(3) 0.1876(3) 0.0385(9) Uani 1 1 d . . . . .
H39 H -0.018278 0.722624 0.162483 0.046 Uiso 1 1 calc R . . . .
C38 C 0.2546(4) 0.7060(5) 0.1772(3) 0.0564(13) Uani 1 1 d . . . . .
H38A H 0.269246 0.634629 0.163746 0.085 Uiso 1 1 calc GR . . . .
H38B H 0.272521 0.715963 0.234721 0.085 Uiso 1 1 calc GR . . . .
H38C H 0.301388 0.758126 0.155275 0.085 Uiso 1 1 calc GR . . . .
O16 O 0.4507(3) 0.8726(3) 0.77738(18) 0.0489(8) Uani 1 1 d . . . . .
O5 O 0.0084(3) 1.0005(3) -0.1674(2) 0.0499(8) Uani 1 1 d . . . . .
N1 N 0.0835(3) 1.0173(3) -0.1040(2) 0.0415(8) Uani 1 1 d . . . . .
O15 O 0.3070(3) 0.8192(4) 0.6781(2) 0.0635(11) Uani 1 1 d . . . . .
N7 N 0.4118(3) 0.8312(3) 0.7090(2) 0.0392(8) Uani 1 1 d . . . . .
O6 O 0.0856(4) 1.0924(3) -0.0568(3) 0.0752(14) Uani 1 1 d . . . . .
O1 O 1.0460(3) 0.5006(3) -0.1235(2) 0.0505(8) Uani 1 1 d . . . . .
O17 O 0.0782(3) 0.6897(3) 0.26051(19) 0.0456(8) Uani 1 1 d . . . . .
O13 O 1.0562(3) 0.0701(3) 0.4494(2) 0.0552(9) Uani 1 1 d . . . . .
O18 O 0.2196(2) 0.5340(3) 0.33607(18) 0.0412(7) Uani 1 1 d . . . . .
H18A H 0.177580 0.580800 0.312306 0.049 Uiso 1 1 d R . . . .
H18B H 0.215680 0.532870 0.384956 0.049 Uiso 1 1 d R . . . .
O1AA O 0.2697(12) 0.9602(11) 0.1986(8) 0.253(6) Uani 1 1 d D U . . .
O2AA O 0.3193(19) 0.9081(18) 0.3525(10) 0.376(10) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Cd1 O9 96.97(10) . . ?
O12 Cd1 N8 101.24(10) . . ?
N8 Cd1 O9 69.37(10) . . ?
N5 Cd1 O9 83.39(10) . . ?
N5 Cd1 O12 70.22(10) . . ?
N5 Cd1 N8 150.51(10) . . ?
O10 Cd1 O9 96.55(10) . . ?
O10 Cd1 O12 144.98(10) . . ?
O10 Cd1 N8 113.76(11) . . ?
O10 Cd1 N5 79.47(10) . . ?
O11 Cd1 O9 149.12(10) . . ?
O11 Cd1 O12 92.04(12) . . ?
O11 Cd1 N8 79.92(11) . . ?
O11 Cd1 N5 127.35(11) . . ?
O11 Cd1 O10 92.67(12) . . ?
N11 Cd2 N2 168.86(10) . . ?
N11 Cd2 O7 100.78(10) . . ?
N11 Cd2 O8 70.07(9) . . ?
N2 Cd2 O7 70.85(10) . . ?
N2 Cd2 O8 102.13(10) . . ?
O3 Cd2 N11 80.13(10) . . ?
O3 Cd2 N2 107.93(10) . . ?
O3 Cd2 O7 98.33(11) . . ?
O3 Cd2 O8 149.94(9) . . ?
O3 Cd2 O4 94.15(10) . . ?
O7 Cd2 O8 91.17(10) . . ?
O4 Cd2 N11 107.87(10) . . ?
O4 Cd2 N2 79.70(10) . . ?
O4 Cd2 O7 150.31(9) . . ?
O4 Cd2 O8 91.33(10) . . ?
N10 N11 Cd2 114.09(19) . . ?
C25 N11 Cd2 129.6(2) . . ?
C25 N11 N10 116.0(3) . . ?
N3 N2 Cd2 112.2(2) . . ?
C7 N2 Cd2 130.7(2) . . ?
C7 N2 N3 117.0(3) . . ?
C22 O3 Cd2 133.7(2) . . ?
C26 N10 N11 117.4(3) . . ?
C8 O7 Cd2 115.5(2) . . ?
C29 O9 Cd1 116.3(2) . . ?
C26 O8 Cd2 115.3(2) . . ?
C4 O4 Cd2 133.0(2) . . ?
C11 O12 Cd1 115.6(2) . . ?
N9 N8 Cd1 114.1(2) . . ?
C30 N8 Cd1 129.9(2) . . ?
C30 N8 N9 116.0(3) . . ?
N4 N5 Cd1 113.7(2) . . ?
C12 N5 Cd1 128.4(2) . . ?
C12 N5 N4 117.0(3) . . ?
C18 O10 Cd1 129.6(2) . . ?
C36 C31 C32 119.7(3) . . ?
C36 C31 C30 115.2(3) . . ?
C30 C31 C32 125.1(3) . . ?
C32 O11 Cd1 135.3(3) . . ?
C11 N4 N5 117.4(3) . . ?
C8 N3 N2 119.1(3) . . ?
C29 N9 N8 117.6(3) . . ?
N10 C26 C27 114.0(3) . . ?
O8 C26 N10 123.0(3) . . ?
O8 C26 C27 122.9(3) . . ?
C26 C27 C28 111.8(3) . . ?
C19 C24 C23 121.2(3) . . ?
O3 C22 C23 123.9(3) . . ?
O3 C22 C21 119.1(3) . . ?
C21 C22 C23 117.0(3) . . ?
O9 C29 N9 122.5(3) . . ?
O9 C29 C28 121.9(3) . . ?
N9 C29 C28 115.6(3) . . ?
O11 C32 C31 124.6(3) . . ?
O11 C32 C33 118.6(4) . . ?
C33 C32 C31 116.8(3) . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 C25 115.4(3) . . ?
C22 C23 C25 125.3(3) . . ?
C6 C5 C7 115.1(3) . . ?
C6 C5 C4 119.2(3) . . ?
C4 C5 C7 125.7(3) . . ?
O7 C8 N3 122.3(3) . . ?
O7 C8 C9 122.4(3) . . ?
N3 C8 C9 115.3(3) . . ?
N2 C7 C5 125.6(3) . . ?
C2 C3 C4 122.8(3) . . ?
C1 C6 C5 120.1(3) . . ?
N5 C12 C13 124.8(3) . . ?
C35 C36 C31 120.6(4) . . ?
O10 C18 C13 124.0(3) . . ?
O10 C18 C17 118.9(3) . . ?
C17 C18 C13 117.1(3) . . ?
O4 C4 C5 124.0(3) . . ?
O4 C4 C3 118.8(3) . . ?
C3 C4 C5 117.2(3) . . ?
C18 C13 C12 125.3(3) . . ?
C14 C13 C12 115.2(3) . . ?
C14 C13 C18 119.4(3) . . ?
N8 C30 C31 125.1(3) . . ?
O12 C11 N4 122.7(3) . . ?
O12 C11 C10 121.2(3) . . ?
N4 C11 C10 116.1(3) . . ?
C24 C19 N12 119.2(3) . . ?
C24 C19 C20 120.5(4) . . ?
C20 C19 N12 120.3(3) . . ?
C29 C28 C27 111.4(3) . . ?
C36 C35 C34 121.1(4) . . ?
C36 C35 N7 119.9(4) . . ?
C34 C35 N7 119.0(3) . . ?
C8 C9 C10 111.5(3) . . ?
C6 C1 C2 121.5(3) . . ?
C6 C1 N1 118.8(3) . . ?
C2 C1 N1 119.7(3) . . ?
C17 C16 C15 119.0(3) . . ?
O2 N12 C19 118.5(4) . . ?
O1 N12 O2 122.5(4) . . ?
O1 N12 C19 119.0(3) . . ?
C20 C21 C22 122.6(3) . . ?
C3 C2 C1 119.0(3) . . ?
C15 C14 C13 121.2(3) . . ?
C11 C10 C9 112.0(3) . . ?
O14 N6 C15 118.7(3) . . ?
O13 N6 O14 123.0(4) . . ?
O13 N6 C15 118.2(4) . . ?
C16 C17 C18 122.5(3) . . ?
N11 C25 C23 125.5(3) . . ?
C16 C15 N6 119.8(3) . . ?
C14 C15 C16 120.8(3) . . ?
C14 C15 N6 119.4(3) . . ?
C21 C20 C19 119.3(3) . . ?
C33 C34 C35 119.4(4) . . ?
C34 C33 C32 122.5(4) . . ?
C37 N13 C38 117.0(4) . . ?
C39 N13 C37 121.0(4) . . ?
C39 N13 C38 122.0(4) . . ?
O17 C39 N13 125.3(4) . . ?
O5 N1 C1 118.5(4) . . ?
O6 N1 C1 118.6(4) . . ?
O6 N1 O5 122.8(4) . . ?
O16 N7 C35 118.6(4) . . ?
O16 N7 O15 121.2(4) . . ?
O15 N7 C35 120.2(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O9 2.349(3) . ?
Cd1 O12 2.329(3) . ?
Cd1 N8 2.334(3) . ?
Cd1 N5 2.307(3) . ?
Cd1 O10 2.227(3) . ?
Cd1 O11 2.186(3) . ?
Cd2 N11 2.304(3) . ?
Cd2 N2 2.305(3) . ?
Cd2 O3 2.208(3) . ?
Cd2 O7 2.329(3) . ?
Cd2 O8 2.349(3) . ?
Cd2 O4 2.243(3) . ?
N11 N10 1.389(4) . ?
N11 C25 1.291(4) . ?
N2 N3 1.389(4) . ?
N2 C7 1.288(4) . ?
O3 C22 1.291(4) . ?
N10 C26 1.350(4) . ?
O7 C8 1.232(4) . ?
O9 C29 1.242(4) . ?
O8 C26 1.236(4) . ?
O4 C4 1.300(4) . ?
O12 C11 1.244(4) . ?
N8 N9 1.384(4) . ?
N8 C30 1.295(4) . ?
N5 N4 1.384(4) . ?
N5 C12 1.284(4) . ?
O10 C18 1.305(4) . ?
C31 C32 1.450(5) . ?
C31 C36 1.410(5) . ?
C31 C30 1.449(5) . ?
O11 C32 1.280(5) . ?
N4 C11 1.347(4) . ?
N3 C8 1.347(4) . ?
N9 C29 1.349(4) . ?
C26 C27 1.513(5) . ?
C27 C28 1.526(5) . ?
C24 C23 1.398(5) . ?
C24 C19 1.379(5) . ?
C22 C23 1.449(5) . ?
C22 C21 1.419(5) . ?
O2 N12 1.244(4) . ?
C29 C28 1.513(5) . ?
C32 C33 1.431(5) . ?
C23 C25 1.450(5) . ?
C5 C7 1.448(5) . ?
C5 C6 1.420(5) . ?
C5 C4 1.438(4) . ?
C8 C9 1.507(5) . ?
O14 N6 1.234(5) . ?
C3 C4 1.420(5) . ?
C3 C2 1.370(5) . ?
C6 C1 1.381(5) . ?
C12 C13 1.456(5) . ?
C36 C35 1.373(5) . ?
C18 C13 1.442(5) . ?
C18 C17 1.425(5) . ?
C13 C14 1.399(5) . ?
C11 C10 1.514(5) . ?
C19 N12 1.441(5) . ?
C19 C20 1.409(5) . ?
C35 C34 1.416(6) . ?
C35 N7 1.425(5) . ?
C9 C10 1.521(5) . ?
C1 C2 1.397(5) . ?
C1 N1 1.449(5) . ?
C16 C17 1.379(6) . ?
C16 C15 1.401(6) . ?
N12 O1 1.224(5) . ?
C21 C20 1.370(6) . ?
C14 C15 1.382(5) . ?
N6 C15 1.447(5) . ?
N6 O13 1.230(5) . ?
C34 C33 1.364(6) . ?
N13 C37 1.457(6) . ?
N13 C39 1.323(5) . ?
N13 C38 1.474(6) . ?
C39 O17 1.249(5) . ?
O16 N7 1.239(4) . ?
O5 N1 1.235(5) . ?
N1 O6 1.227(5) . ?
O15 N7 1.243(5) . ?
