#------------------------------------------------------------------------------
#$Date: 2019-11-28 07:44:51 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/18/2021843.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021843
loop_
_publ_author_name
'Jin, Guo-Xia'
'You, Tian-Chao'
'Ma, Jian-Ping'
_publ_section_title
;
 Three AgI, CuI and CdII coordination polymers based on the new
 asymmetrical ligand
 2-{4-[(1H-imidazol-1-yl)methyl]phenyl}-5-(pyridin-4-yl)-1,3,4-oxadiazole:
 syntheses, characterization and emission properties
;
_journal_coeditor_code           YP3198
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619015663
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Cd (C17 H13 N5 O1)2 (N O3)2], 2C H4 O, 0.65H2 O'
_chemical_formula_moiety         'C34 H26 Cd N12 O8, 2(C H4 O), 0.65(H2 O)'
_chemical_formula_sum            'C36 H35.3 Cd N12 O10.65'
_chemical_formula_weight         918.86
_chemical_name_systematic
'catena-Poly[[[dinitratocopper(II)]-bis(μ-2-{4-[(1H-imidazol-1-yl)methyl]phenyl}-5-(pyridin-4-yl)-1,3,4-oxadiazole)]--methanol--water (1/1/0.65)]'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                108.975(3)
_cell_angle_beta                 99.904(3)
_cell_angle_gamma                104.901(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4532(3)
_cell_length_b                   14.9309(5)
_cell_length_c                   15.8386(6)
_cell_measurement_reflns_used    7421
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.8130
_cell_measurement_theta_min      5.8020
_cell_volume                     1961.42(14)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.6280
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13771
_diffrn_reflns_theta_full        70.97
_diffrn_reflns_theta_max         70.99
_diffrn_reflns_theta_min         3.32
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             937
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.993
_refine_diff_density_min         -1.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7388
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0398
_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)+(0.0389P)²+5.7114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                6838
_reflns_number_total             7388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yp3198sup1.cif
_cod_data_source_block           3
_cod_original_cell_volume        1961.43(12)
_cod_original_formula_sum        'C36 H35.3 Cd1 N12 O10.65'
_cod_database_code               2021843
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
N N5 -0.1502(4) 0.7569(3) -0.0437(2) 0.0268(7) Uani d . 1 1 . .
C C17 -0.1825(5) 0.8351(3) 0.0064(3) 0.0288(8) Uani d . 1 1 . .
H H17 -0.1216 0.9016 0.0246 0.035 Uiso calc R 1 1 . .
N N4 -0.3137(4) 0.8068(3) 0.0276(2) 0.0309(7) Uani d . 1 1 . .
C C14 -0.3816(5) 0.8738(4) 0.0824(3) 0.0378(10) Uani d . 1 1 . .
H H14A -0.4916 0.8436 0.0588 0.045 Uiso calc R 1 1 . .
H H14B -0.3531 0.9364 0.0731 0.045 Uiso calc R 1 1 . .
N N10 0.2237(4) 0.6967(2) 1.8195(2) 0.0253(7) Uani d . 1 1 . .
C C34 0.3597(4) 0.7518(3) 1.8226(3) 0.0249(8) Uani d . 1 1 . .
H H34 0.4027 0.8208 1.8563 0.030 Uiso calc R 1 1 . .
N N9 0.4286(4) 0.6959(2) 1.7709(2) 0.0248(7) Uani d . 1 1 . .
C C31 0.5788(5) 0.7328(3) 1.7579(3) 0.0297(8) Uani d . 1 1 . .
H H31A 0.6412 0.6954 1.7746 0.036 Uiso calc R 1 1 . .
H H31B 0.6281 0.8030 1.7989 0.036 Uiso calc R 1 1 . .
C C28 0.5680(4) 0.7220(3) 1.6587(3) 0.0251(8) Uani d . 1 1 . .
Cd Cd1 0.05763(3) 0.754134(19) 0.896575(17) 0.02292(9) Uani d . 1 1 . .
O O2 0.4335(3) 0.71826(19) 1.33306(17) 0.0254(6) Uani d . 1 1 . .
O O1 -0.1644(3) 0.9169(2) 0.51523(18) 0.0286(6) Uani d . 1 1 . .
O O7 0.3592(3) 1.0320(2) 1.1053(2) 0.0389(7) Uani d . 1 1 . .
N N11 0.2750(4) 0.9581(2) 1.0353(2) 0.0237(6) Uani d . 1 1 . .
O O6 0.1322(3) 0.9331(2) 1.0200(2) 0.0332(6) Uani d . 1 1 . .
O O8 0.3270(4) 0.9055(2) 0.9789(2) 0.0388(7) Uani d . 1 1 . .
N N6 0.1669(4) 0.7226(2) 1.0265(2) 0.0266(7) Uani d . 1 1 . .
N N1 0.0124(4) 0.8392(2) 0.7960(2) 0.0262(7) Uani d . 1 1 . .
O O3 -0.1315(4) 0.6248(2) 0.7570(2) 0.0410(7) Uani d . 1 1 . .
C C5 -0.0581(5) 0.9073(3) 0.8200(3) 0.0287(8) Uani d . 1 1 . .
H H5 -0.0699 0.9280 0.8796 0.034 Uiso calc R 1 1 . .
C C23 0.4294(5) 0.6743(3) 1.2429(3) 0.0279(8) Uani d . 1 1 . .
O O9 0.6803(5) 0.5384(3) 0.1004(3) 0.0592(10) Uani d . 1 1 . .
H H9A 0.6276 0.5551 0.1346 0.089 Uiso calc R 1 1 . .
C C6 -0.1623(5) 0.9566(3) 0.6062(3) 0.0297(8) Uani d . 1 1 . .
N N2 -0.2252(5) 1.0247(3) 0.6233(3) 0.0439(10) Uani d . 1 1 . .
O O4 -0.0814(5) 0.5453(3) 0.8428(3) 0.0574(10) Uani d . 1 1 . .
N N7 0.5139(5) 0.6187(4) 1.2315(3) 0.0490(11) Uani d . 1 1 . .
C C25 0.5435(5) 0.6992(3) 1.4747(3) 0.0277(8) Uani d . 1 1 . .
C C8 -0.2704(5) 0.9429(3) 0.3770(3) 0.0295(8) Uani d . 1 1 . .
C C18 0.1860(5) 0.7783(3) 1.1161(3) 0.0298(8) Uani d . 1 1 . .
H H18 0.1410 0.8279 1.1291 0.036 Uiso calc R 1 1 . .
C C7 -0.2395(5) 0.9674(3) 0.4767(3) 0.0320(9) Uani d . 1 1 . .
C C19 0.2684(5) 0.7662(3) 1.1899(3) 0.0292(8) Uani d . 1 1 . .
H H19 0.2792 0.8068 1.2509 0.035 Uiso calc R 1 1 . .
C C3 -0.0966(4) 0.9172(3) 0.6712(3) 0.0269(8) Uani d . 1 1 . .
N N3 -0.2760(5) 1.0320(3) 0.5379(3) 0.0467(10) Uani d . 1 1 . .
C C21 0.3114(5) 0.6305(3) 1.0784(3) 0.0289(8) Uani d . 1 1 . .
H H21 0.3512 0.5784 1.0635 0.035 Uiso calc R 1 1 . .
C C27 0.6225(5) 0.6539(3) 1.6030(3) 0.0320(9) Uani d . 1 1 . .
H H27 0.6673 0.6156 1.6272 0.038 Uiso calc R 1 1 . .
C C20 0.3350(4) 0.6914(3) 1.1705(3) 0.0254(8) Uani d . 1 1 . .
C C11 -0.3365(5) 0.8977(3) 0.1858(3) 0.0286(8) Uani d . 1 1 . .
C C29 0.5033(6) 0.7794(3) 1.6217(3) 0.0364(10) Uani d . 1 1 . .
H H29 0.4683 0.8261 1.6591 0.044 Uiso calc R 1 1 . .
C C15 -0.3689(5) 0.7034(4) -0.0112(3) 0.0387(10) Uani d . 1 1 . .
H H15 -0.4585 0.6620 -0.0083 0.046 Uiso calc R 1 1 . .
C C24 0.5242(5) 0.6797(3) 1.3765(3) 0.0311(9) Uani d . 1 1 . .
C C33 0.2064(5) 0.5999(3) 1.7628(3) 0.0381(10) Uani d . 1 1 . .
H H33 0.1209 0.5438 1.7471 0.046 Uiso calc R 1 1 . .
C C9 -0.2132(5) 0.8768(3) 0.3215(3) 0.0343(9) Uani d . 1 1 . .
H H9 -0.1525 0.8473 0.3478 0.041 Uiso calc R 1 1 . .
C C30 0.4898(5) 0.7686(3) 1.5302(3) 0.0345(9) Uani d . 1 1 . .
H H30 0.4455 0.8073 1.5061 0.041 Uiso calc R 1 1 . .
C C2 -0.0229(5) 0.8477(3) 0.6457(3) 0.0309(9) Uani d . 1 1 . .
H H2 -0.0082 0.8265 0.5868 0.037 Uiso calc R 1 1 . .
C C26 0.6105(5) 0.6428(3) 1.5119(3) 0.0346(10) Uani d . 1 1 . .
H H26 0.6476 0.5970 1.4750 0.042 Uiso calc R 1 1 . .
C C10 -0.2463(5) 0.8547(4) 0.2270(3) 0.0370(10) Uani d . 1 1 . .
H H10 -0.2073 0.8101 0.1903 0.044 Uiso calc R 1 1 . .
C C22 0.2274(5) 0.6489(3) 1.0093(3) 0.0291(8) Uani d . 1 1 . .
H H22 0.2122 0.6080 0.9477 0.035 Uiso calc R 1 1 . .
C C4 -0.1134(5) 0.9476(3) 0.7604(3) 0.0306(9) Uani d . 1 1 . .
H H4 -0.1615 0.9947 0.7796 0.037 Uiso calc R 1 1 . .
C C16 -0.2678(5) 0.6737(3) -0.0544(3) 0.0350(9) Uani d . 1 1 . .
H H16 -0.2763 0.6073 -0.0865 0.042 Uiso calc R 1 1 . .
C C1 0.0287(5) 0.8106(3) 0.7104(3) 0.0318(9) Uani d . 1 1 . .
H H1 0.0770 0.7634 0.6930 0.038 Uiso calc R 1 1 . .
N N8 0.5768(5) 0.6224(4) 1.3197(3) 0.0510(12) Uani d . 1 1 . .
C C12 -0.3920(5) 0.9649(3) 0.2422(3) 0.0370(10) Uani d . 1 1 . .
H H12 -0.4515 0.9951 0.2161 0.044 Uiso calc R 1 1 . .
C C32 0.3322(6) 0.5990(3) 1.7337(3) 0.0401(11) Uani d . 1 1 . .
H H32 0.3496 0.5431 1.6956 0.048 Uiso calc R 1 1 . .
C C13 -0.3600(6) 0.9873(3) 0.3365(3) 0.0387(10) Uani d . 1 1 . .
H H13 -0.3984 1.0322 0.3733 0.046 Uiso calc R 1 1 . .
O O5 -0.2147(7) 0.4628(3) 0.7012(4) 0.111(2) Uani d . 1 1 . .
C C35 0.8345(8) 0.6034(5) 0.1432(5) 0.0714(18) Uani d . 1 1 . .
H H35A 0.8524 0.6582 0.1227 0.107 Uiso calc R 1 1 . .
H H35B 0.9016 0.5666 0.1262 0.107 Uiso calc R 1 1 . .
H H35C 0.8532 0.6294 0.2096 0.107 Uiso calc R 1 1 . .
N N12 -0.1464(5) 0.5427(3) 0.7659(3) 0.0431(9) Uani d . 1 1 . .
C C36 0.0672(19) 0.7198(15) 0.3789(15) 0.078(6) Uani d PDU 0.350(9) 1 A 1
H H36A 0.1548 0.7680 0.4284 0.117 Uiso calc PR 0.350(9) 1 A 1
H H36B 0.0594 0.7386 0.3262 0.117 Uiso calc PR 0.350(9) 1 A 1
H H36C 0.0774 0.6544 0.3616 0.117 Uiso calc PR 0.350(9) 1 A 1
O O12 -0.0605(19) 0.7176(15) 0.4079(12) 0.108(6) Uani d PDU 0.350(9) 1 A 1
H H12A -0.0990 0.6624 0.4092 0.162 Uiso d PR 0.350(9) 1 A 1
O O10 0.1742(12) 0.5320(9) 0.4768(7) 0.128(4) Uani d PU 0.650(9) 1 A 2
H H10A 0.2097 0.4918 0.4423 0.193 Uiso d PR 0.650(9) 1 A 2
H H10B 0.0977 0.4985 0.4881 0.193 Uiso d PR 0.650(9) 1 A 2
O O11 0.049(3) 0.6261(18) 0.5137(14) 0.247(9) Uani d PDU 0.650(9) 1 A 2
H H11 0.1158 0.6003 0.5122 0.370 Uiso d PR 0.650(9) 1 A 2
C C37 0.073(3) 0.6971(18) 0.472(2) 0.213(11) Uani d PDU 0.650(9) 1 A 2
H H37A 0.1337 0.7624 0.5181 0.320 Uiso calc PR 0.650(9) 1 A 2
H H37B -0.0230 0.6990 0.4424 0.320 Uiso calc PR 0.650(9) 1 A 2
H H37C 0.1260 0.6779 0.4256 0.320 Uiso calc PR 0.650(9) 1 A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C17 N5 Cd1 . 1_554 129.1(3)
C17 N5 C16 . . 105.3(3)
C16 N5 Cd1 . 1_554 125.6(3)
N5 C17 H17 . . 124.1
N5 C17 N4 . . 111.8(4)
N4 C17 H17 . . 124.1
C17 N4 C14 . . 125.9(4)
C17 N4 C15 . . 106.6(4)
C15 N4 C14 . . 127.4(4)
N4 C14 H14A . . 108.5
N4 C14 H14B . . 108.5
N4 C14 C11 . . 115.1(3)
H14A C14 H14B . . 107.5
C11 C14 H14A . . 108.5
C11 C14 H14B . . 108.5
C34 N10 Cd1 . 1_556 126.2(3)
C34 N10 C33 . . 104.8(3)
C33 N10 Cd1 . 1_556 129.0(3)
N10 C34 H34 . . 124.1
N10 C34 N9 . . 111.7(3)
N9 C34 H34 . . 124.1
C34 N9 C31 . . 126.2(3)
C34 N9 C32 . . 107.0(3)
C32 N9 C31 . . 126.8(3)
N9 C31 H31A . . 109.3
N9 C31 H31B . . 109.3
N9 C31 C28 . . 111.7(3)
H31A C31 H31B . . 107.9
C28 C31 H31A . . 109.3
C28 C31 H31B . . 109.3
C27 C28 C31 . . 120.1(4)
C27 C28 C29 . . 119.0(4)
C29 C28 C31 . . 120.9(4)
N5 Cd1 O6 1_556 . 74.36(11)
N5 Cd1 N6 1_556 . 86.97(11)
N5 Cd1 N1 1_556 . 98.34(11)
N5 Cd1 O3 1_556 . 84.39(11)
N10 Cd1 N5 1_554 1_556 161.65(12)
N10 Cd1 O6 1_554 . 123.26(10)
N10 Cd1 N6 1_554 . 90.23(11)
N10 Cd1 N1 1_554 . 90.22(11)
N10 Cd1 O3 1_554 . 82.10(11)
N6 Cd1 O6 . . 82.66(10)
N6 Cd1 N1 . . 160.79(12)
N6 Cd1 O3 . . 123.69(11)
N1 Cd1 O6 . . 81.06(10)
N1 Cd1 O3 . . 75.35(11)
O3 Cd1 O6 . . 145.45(10)
C23 O2 C24 . . 102.7(3)
C6 O1 C7 . . 102.4(3)
O7 N11 O6 . . 120.1(3)
O7 N11 O8 . . 121.9(3)
O8 N11 O6 . . 118.0(3)
N11 O6 Cd1 . . 98.8(2)
C18 N6 Cd1 . . 125.5(3)
C22 N6 Cd1 . . 117.0(2)
C22 N6 C18 . . 117.1(3)
C5 N1 Cd1 . . 118.2(3)
C1 N1 Cd1 . . 123.1(3)
C1 N1 C5 . . 117.6(3)
N12 O3 Cd1 . . 106.6(3)
N1 C5 H5 . . 118.5
N1 C5 C4 . . 123.0(4)
C4 C5 H5 . . 118.5
O2 C23 C20 . . 120.5(3)
N7 C23 O2 . . 112.7(3)
N7 C23 C20 . . 126.8(4)
C35 O9 H9A . . 109.5
O1 C6 C3 . . 119.2(3)
N2 C6 O1 . . 113.0(3)
N2 C6 C3 . . 127.8(4)
C6 N2 N3 . . 105.9(3)
C23 N7 N8 . . 106.1(3)
C30 C25 C24 . . 121.8(4)
C26 C25 C24 . . 118.4(4)
C26 C25 C30 . . 119.7(4)
C9 C8 C7 . . 121.7(4)
C9 C8 C13 . . 119.2(4)
C13 C8 C7 . . 119.1(4)
N6 C18 H18 . . 118.1
N6 C18 C19 . . 123.8(4)
C19 C18 H18 . . 118.1
O1 C7 C8 . . 119.3(4)
N3 C7 O1 . . 111.9(4)
N3 C7 C8 . . 128.8(4)
C18 C19 H19 . . 120.9
C18 C19 C20 . . 118.1(4)
C20 C19 H19 . . 120.9
C2 C3 C6 . . 122.3(4)
C2 C3 C4 . . 118.6(4)
C4 C3 C6 . . 119.0(4)
C7 N3 N2 . . 106.8(4)
C20 C21 H21 . . 120.7
C22 C21 H21 . . 120.7
C22 C21 C20 . . 118.6(4)
C28 C27 H27 . . 119.9
C26 C27 C28 . . 120.2(4)
C26 C27 H27 . . 119.9
C19 C20 C23 . . 122.9(3)
C21 C20 C23 . . 118.2(3)
C21 C20 C19 . . 118.9(4)
C10 C11 C14 . . 123.9(4)
C10 C11 C12 . . 118.3(4)
C12 C11 C14 . . 117.8(4)
C28 C29 H29 . . 119.3
C30 C29 C28 . . 121.4(4)
C30 C29 H29 . . 119.3
N4 C15 H15 . . 126.7
C16 C15 N4 . . 106.7(4)
C16 C15 H15 . . 126.7
O2 C24 C25 . . 120.2(3)
N8 C24 O2 . . 112.1(3)
N8 C24 C25 . . 127.6(4)
N10 C33 H33 . . 125.1
C32 C33 N10 . . 109.8(4)
C32 C33 H33 . . 125.1
C8 C9 H9 . . 120.0
C8 C9 C10 . . 120.0(4)
C10 C9 H9 . . 120.0
C25 C30 H30 . . 120.5
C29 C30 C25 . . 119.1(4)
C29 C30 H30 . . 120.5
C3 C2 H2 . . 120.8
C3 C2 C1 . . 118.4(4)
C1 C2 H2 . . 120.8
C25 C26 H26 . . 119.7
C27 C26 C25 . . 120.6(4)
C27 C26 H26 . . 119.7
C11 C10 H10 . . 119.4
C9 C10 C11 . . 121.3(4)
C9 C10 H10 . . 119.4
N6 C22 C21 . . 123.3(4)
N6 C22 H22 . . 118.3
C21 C22 H22 . . 118.3
C5 C4 C3 . . 119.1(4)
C5 C4 H4 . . 120.5
C3 C4 H4 . . 120.5
N5 C16 H16 . . 125.2
C15 C16 N5 . . 109.5(4)
C15 C16 H16 . . 125.2
N1 C1 C2 . . 123.3(4)
N1 C1 H1 . . 118.3
C2 C1 H1 . . 118.3
C24 N8 N7 . . 106.4(4)
C11 C12 H12 . . 119.5
C13 C12 C11 . . 120.9(4)
C13 C12 H12 . . 119.5
N9 C32 H32 . . 126.7
C33 C32 N9 . . 106.6(4)
C33 C32 H32 . . 126.7
C8 C13 H13 . . 119.9
C12 C13 C8 . . 120.3(4)
C12 C13 H13 . . 119.9
O9 C35 H35A . . 109.5
O9 C35 H35B . . 109.5
O9 C35 H35C . . 109.5
H35A C35 H35B . . 109.5
H35A C35 H35C . . 109.5
H35B C35 H35C . . 109.5
O4 N12 O3 . . 117.8(4)
O5 N12 O3 . . 121.7(5)
O5 N12 O4 . . 120.4(5)
H36A C36 H36B . . 109.5
H36A C36 H36C . . 109.5
H36B C36 H36C . . 109.5
O12 C36 H36A . . 109.5
O12 C36 H36B . . 109.5
O12 C36 H36C . . 109.5
C36 O12 H12A . . 109.6
H10A O10 H10B . . 109.5
H10A O10 H11 . . 165.8
H10B O10 H11 . . 78.1
C37 O11 H11 . . 110.0
O11 C37 H37A . . 109.5
O11 C37 H37B . . 109.5
O11 C37 H37C . . 109.5
H37A C37 H37B . . 109.5
H37A C37 H37C . . 109.5
H37B C37 H37C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
N5 C17 . 1.322(5)
N5 Cd1 1_554 2.327(3)
N5 C16 . 1.376(5)
C17 H17 . 0.9300
C17 N4 . 1.340(5)
N4 C14 . 1.457(5)
N4 C15 . 1.375(6)
C14 H14A . 0.9700
C14 H14B . 0.9700
C14 C11 . 1.515(6)
N10 C34 . 1.319(5)
N10 Cd1 1_556 2.315(3)
N10 C33 . 1.380(5)
C34 H34 . 0.9300
C34 N9 . 1.345(5)
N9 C31 . 1.461(5)
N9 C32 . 1.362(6)
C31 H31A . 0.9700
C31 H31B . 0.9700
C31 C28 . 1.509(5)
C28 C27 . 1.385(5)
C28 C29 . 1.387(6)
Cd1 N5 1_556 2.327(3)
Cd1 N10 1_554 2.315(3)
Cd1 O6 . 2.572(3)
Cd1 N6 . 2.382(3)
Cd1 N1 . 2.386(3)
Cd1 O3 . 2.429(3)
O2 C23 . 1.353(4)
O2 C24 . 1.360(5)
O1 C6 . 1.362(5)
O1 C7 . 1.368(5)
O7 N11 . 1.237(4)
N11 O6 . 1.261(4)
N11 O8 . 1.244(4)
N6 C18 . 1.343(5)
N6 C22 . 1.340(5)
N1 C5 . 1.344(5)
N1 C1 . 1.331(5)
O3 N12 . 1.254(5)
C5 H5 . 0.9300
C5 C4 . 1.375(6)
C23 N7 . 1.285(5)
C23 C20 . 1.462(5)
O9 H9A . 0.8200
O9 C35 . 1.425(8)
C6 N2 . 1.285(5)
C6 C3 . 1.467(5)
N2 N3 . 1.404(5)
O4 N12 . 1.250(5)
N7 N8 . 1.397(5)
C25 C24 . 1.455(5)
C25 C30 . 1.391(6)
C25 C26 . 1.388(6)
C8 C7 . 1.457(6)
C8 C9 . 1.382(6)
C8 C13 . 1.395(6)
C18 H18 . 0.9300
C18 C19 . 1.379(6)
C7 N3 . 1.291(6)
C19 H19 . 0.9300
C19 C20 . 1.393(5)
C3 C2 . 1.386(6)
C3 C4 . 1.386(5)
C21 H21 . 0.9300
C21 C20 . 1.387(5)
C21 C22 . 1.383(6)
C27 H27 . 0.9300
C27 C26 . 1.380(6)
C11 C10 . 1.388(6)
C11 C12 . 1.389(6)
C29 H29 . 0.9300
C29 C30 . 1.384(6)
C15 H15 . 0.9300
C15 C16 . 1.351(6)
C24 N8 . 1.289(5)
C33 H33 . 0.9300
C33 C32 . 1.349(6)
C9 H9 . 0.9300
C9 C10 . 1.383(6)
C30 H30 . 0.9300
C2 H2 . 0.9300
C2 C1 . 1.389(6)
C26 H26 . 0.9300
C10 H10 . 0.9300
C22 H22 . 0.9300
C4 H4 . 0.9300
C16 H16 . 0.9300
C1 H1 . 0.9300
C12 H12 . 0.9300
C12 C13 . 1.379(6)
C32 H32 . 0.9300
C13 H13 . 0.9300
O5 N12 . 1.213(6)
C35 H35A . 0.9600
C35 H35B . 0.9600
C35 H35C . 0.9600
C36 H36A . 0.9600
C36 H36B . 0.9600
C36 H36C . 0.9600
C36 O12 . 1.360(10)
O12 H12A . 0.8200
O10 H10A . 0.8503
O10 H10B . 0.8497
O10 H11 . 1.2977
O11 H11 . 0.8200
O11 C37 . 1.419(10)
C37 H37A . 0.9600
C37 H37B . 0.9600
C37 H37C . 0.9600
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C22 H22 O9 2_666 0.93 2.59 3.196(5) 123.1
O9 H9A N7 1_554 0.82 2.14 2.949(5) 172.1
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_site_symmetry_1
_geom_torsion
N5 C17 N4 C14 . 179.6(3)
N5 C17 N4 C15 . 0.2(5)
N5 Cd1 O6 N11 1_556 159.3(2)
N5 Cd1 N6 C18 1_556 -53.3(3)
N5 Cd1 N6 C22 1_556 133.5(3)
N5 Cd1 N1 C5 1_556 29.9(3)
N5 Cd1 N1 C1 1_556 -138.0(3)
N5 Cd1 O3 N12 1_556 -87.8(3)
C17 N5 C16 C15 . 0.4(5)
C17 N4 C14 C11 . -91.5(5)
C17 N4 C15 C16 . 0.1(5)
N4 C14 C11 C10 . -4.4(7)
N4 C14 C11 C12 . 177.1(4)
N4 C15 C16 N5 . -0.3(5)
C14 N4 C15 C16 . -179.3(4)
C14 C11 C10 C9 . -177.7(4)
C14 C11 C12 C13 . 177.7(4)
N10 C34 N9 C31 . 179.2(3)
N10 C34 N9 C32 . -1.0(5)
N10 Cd1 O6 N11 1_554 -15.1(3)
N10 Cd1 N6 C18 1_554 144.9(3)
N10 Cd1 N6 C22 1_554 -28.4(3)
N10 Cd1 N1 C5 1_554 -166.4(3)
N10 Cd1 N1 C1 1_554 25.7(3)
N10 Cd1 O3 N12 1_554 79.7(3)
N10 C33 C32 N9 . -1.0(5)
C34 N10 C33 C32 . 0.3(5)
C34 N9 C31 C28 . -113.6(4)
C34 N9 C32 C33 . 1.2(5)
N9 C31 C28 C27 . -111.7(4)
N9 C31 C28 C29 . 68.2(5)
C31 N9 C32 C33 . -179.1(4)
C31 C28 C27 C26 . 179.0(4)
C31 C28 C29 C30 . -178.6(4)
C28 C27 C26 C25 . -0.2(7)
C28 C29 C30 C25 . -0.5(7)
Cd1 N5 C17 N4 1_554 179.6(2)
Cd1 N5 C16 C15 1_554 -179.6(3)
Cd1 N10 C34 N9 1_556 179.3(2)
Cd1 N10 C33 C32 1_556 -178.5(3)
Cd1 N6 C18 C19 . -170.6(3)
Cd1 N6 C22 C21 . 171.5(3)
Cd1 N1 C5 C4 . -168.3(3)
Cd1 N1 C1 C2 . 168.1(3)
Cd1 O3 N12 O4 . 8.2(5)
Cd1 O3 N12 O5 . -168.0(5)
O2 C23 N7 N8 . 1.8(6)
O2 C23 C20 C19 . 12.3(6)
O2 C23 C20 C21 . -167.8(4)
O2 C24 N8 N7 . -2.3(6)
O1 C6 N2 N3 . 0.7(5)
O1 C6 C3 C2 . 6.5(6)
O1 C6 C3 C4 . -171.2(4)
O1 C7 N3 N2 . -0.9(6)
O7 N11 O6 Cd1 . -164.4(3)
O6 Cd1 N6 C18 . 21.4(3)
O6 Cd1 N6 C22 . -151.9(3)
O6 Cd1 N1 C5 . -42.7(3)
O6 Cd1 N1 C1 . 149.4(3)
O6 Cd1 O3 N12 . -139.5(3)
O8 N11 O6 Cd1 . 14.5(4)
N6 Cd1 O6 N11 . 70.4(2)
N6 Cd1 N1 C5 . -75.1(5)
N6 Cd1 N1 C1 . 117.0(4)
N6 Cd1 O3 N12 . -5.2(3)
N6 C18 C19 C20 . -0.4(6)
N1 Cd1 O6 N11 . -99.4(2)
N1 Cd1 N6 C18 . 53.6(5)
N1 Cd1 N6 C22 . -119.7(4)
N1 Cd1 O3 N12 . 172.0(3)
N1 C5 C4 C3 . 0.1(6)
O3 Cd1 O6 N11 . -146.6(2)
O3 Cd1 N6 C18 . -134.5(3)
O3 Cd1 N6 C22 . 52.3(3)
O3 Cd1 N1 C5 . 111.8(3)
O3 Cd1 N1 C1 . -56.1(3)
C5 N1 C1 C2 . 0.2(6)
C23 O2 C24 C25 . -172.6(4)
C23 O2 C24 N8 . 3.2(5)
C23 N7 N8 C24 . 0.3(6)
C6 O1 C7 C8 . -177.7(4)
C6 O1 C7 N3 . 1.2(5)
C6 N2 N3 C7 . 0.1(6)
C6 C3 C2 C1 . -176.7(4)
C6 C3 C4 C5 . 177.1(4)
N2 C6 C3 C2 . -175.8(5)
N2 C6 C3 C4 . 6.5(7)
N7 C23 C20 C19 . -168.3(5)
N7 C23 C20 C21 . 11.6(7)
C25 C24 N8 N7 . 173.2(5)
C8 C7 N3 N2 . 177.9(4)
C8 C9 C10 C11 . 0.0(7)
C18 N6 C22 C21 . -2.3(6)
C18 C19 C20 C23 . 177.7(4)
C18 C19 C20 C21 . -2.2(6)
C7 O1 C6 N2 . -1.1(5)
C7 O1 C6 C3 . 176.9(4)
C7 C8 C9 C10 . 179.4(4)
C7 C8 C13 C12 . -179.5(4)
C3 C6 N2 N3 . -177.1(4)
C3 C2 C1 N1 . -0.8(7)
C27 C28 C29 C30 . 1.2(7)
C20 C23 N7 N8 . -177.7(4)
C20 C21 C22 N6 . -0.2(6)
C11 C12 C13 C8 . 0.3(7)
C29 C28 C27 C26 . -0.9(7)
C15 N4 C14 C11 . 87.7(5)
C24 O2 C23 N7 . -3.0(5)
C24 O2 C23 C20 . 176.5(4)
C24 C25 C30 C29 . 176.1(4)
C24 C25 C26 C27 . -175.9(4)
C33 N10 C34 N9 . 0.4(4)
C9 C8 C7 O1 . -6.3(6)
C9 C8 C7 N3 . 174.9(5)
C9 C8 C13 C12 . 0.5(7)
C30 C25 C24 O2 . -9.7(6)
C30 C25 C24 N8 . 175.2(5)
C30 C25 C26 C27 . 0.9(7)
C2 C3 C4 C5 . -0.7(6)
C26 C25 C24 O2 . 167.1(4)
C26 C25 C24 N8 . -8.0(7)
C26 C25 C30 C29 . -0.6(7)
C10 C11 C12 C13 . -0.9(7)
C22 N6 C18 C19 . 2.6(6)
C22 C21 C20 C23 . -177.4(4)
C22 C21 C20 C19 . 2.5(6)
C4 C3 C2 C1 . 1.0(6)
C16 N5 C17 N4 . -0.4(4)
C1 N1 C5 C4 . 0.2(6)
C12 C11 C10 C9 . 0.7(7)
C32 N9 C31 C28 . 66.7(5)
C13 C8 C7 O1 . 173.7(4)
C13 C8 C7 N3 . -5.1(7)
C13 C8 C9 C10 . -0.6(7)
