#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/00/2230071.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_2230071
loop_
_publ_author_name
'Wu, Huilu'
'Kou, Fan'
'Jia, Fei'
'Yuan, Jingkun'
'Liu, Bin'
_publ_section_title
;
 Bis[1,3-bis(1-methyl-1H-benzimidazol-2-yl)-2-oxapropane]cadmium
 dipicrate acetonitrile sesquisolvate 0.25-hydrate
;
_journal_coeditor_code           LH5236
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m647
_journal_paper_doi               10.1107/S160053681101525X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cd (C18 H18 N4 O)2] (C6 H2 N3 O7)2, 1.5C2 H3 N, 0.25H2 O'
_chemical_formula_moiety
'C36 H36 Cd N8 O2 2+, 2(C6 H2 N3 O7 -),  1.5(C2 H3 N), 0.25(H2 O)'
_chemical_formula_sum            'C51 H45 Cd N15.5 O16.25'
_chemical_formula_weight         1247.43
_chemical_name_systematic
;
Bis[1,3-bis(1-methyl-1H-benzimidazol-2-yl)-2-oxapropane]cadmium
dipicrate acetonitrile sesquisolvate 0.25-hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 122.6970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.5192(5)
_cell_length_b                   18.1631(3)
_cell_length_c                   25.4194(5)
_cell_measurement_reflns_used    7749
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.16
_cell_volume                     11080.7(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_diffrn_measurement_method       'φ and ω'
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            51747
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.8979
_exptl_absorpt_correction_T_min  0.8620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5100
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.42
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.852
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         12631
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0336
_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)+(0.0565P)²+18.4728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                11048
_reflns_number_total             12631
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh5236.cif
_cod_data_source_block           I
_cod_original_cell_volume        11080.7(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C51 H45 Cd N15.50 O16.25'
_cod_database_code               2230071
_cod_database_fobs_code          2230071
loop_
_symmetry_equiv_pos_as_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_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
Cd Cd 0.299484(6) 0.121031(7) 0.330165(6) 0.01844(6) Uani d . 1 1 . .
O O1 0.26484(7) 0.06428(12) 0.39188(8) 0.0419(5) Uani d . 1 1 . .
O O2 0.34653(9) 0.18207(9) 0.28007(8) 0.0366(4) Uani d . 1 1 . .
N N1 0.36649(8) 0.10160(10) 0.43043(8) 0.0258(4) Uani d . 1 1 . .
N N2 0.40481(10) 0.05758(13) 0.52649(9) 0.0389(5) Uani d . 1 1 . .
N N3 0.20723(7) 0.09654(9) 0.27406(8) 0.0218(3) Uani d . 1 1 . .
N N4 0.12489(8) 0.06046(10) 0.25523(9) 0.0277(4) Uani d . 1 1 . .
N N5 0.29001(7) 0.24327(9) 0.32272(8) 0.0213(3) Uani d . 1 1 . .
N N6 0.30453(8) 0.35829(10) 0.30522(9) 0.0241(4) Uani d . 1 1 . .
N N7 0.33174(7) 0.04057(9) 0.29023(8) 0.0208(3) Uani d . 1 1 . .
N N8 0.37633(8) 0.00252(10) 0.24547(8) 0.0240(4) Uani d . 1 1 . .
C C1 0.42397(11) 0.10573(15) 0.46039(11) 0.0345(5) Uani d . 1 1 . .
C C2 0.45674(12) 0.13093(18) 0.43868(13) 0.0460(7) Uani d . 1 1 . .
H H2A 0.4404 0.1502 0.3976 0.055 Uiso calc R 1 1 . .
C C3 0.51350(14) 0.1268(3) 0.47890(16) 0.0723(12) Uani d . 1 1 . .
H H3A 0.5369 0.1442 0.4656 0.087 Uiso calc R 1 1 . .
C C4 0.53767(15) 0.0976(3) 0.53926(17) 0.0876(15) Uani d . 1 1 . .
H H4A 0.5771 0.0946 0.5656 0.105 Uiso calc R 1 1 . .
C C5 0.50572(14) 0.0730(3) 0.56147(14) 0.0727(12) Uani d . 1 1 . .
H H5A 0.5221 0.0535 0.6025 0.087 Uiso calc R 1 1 . .
C C6 0.44846(12) 0.07813(18) 0.52082(12) 0.0453(7) Uani d . 1 1 . .
C C7 0.35718(10) 0.07241(12) 0.47135(10) 0.0281(5) Uani d . 1 1 . .
C C8 0.30009(10) 0.05688(14) 0.45734(10) 0.0309(5) Uani d . 1 1 . .
H H8A 0.2979 0.0065 0.4707 0.037 Uiso calc R 1 1 . .
H H8B 0.2898 0.0926 0.4789 0.037 Uiso calc R 1 1 . .
C C9 0.20837(10) 0.04559(13) 0.36501(11) 0.0297(5) Uani d . 1 1 . .
H H9A 0.1925 0.0727 0.3857 0.036 Uiso calc R 1 1 . .
H H9B 0.2043 -0.0079 0.3689 0.036 Uiso calc R 1 1 . .
C C10 0.17993(9) 0.06741(11) 0.29774(10) 0.0235(4) Uani d . 1 1 . .
C C11 0.11516(9) 0.08786(12) 0.19891(11) 0.0272(4) Uani d . 1 1 . .
C C12 0.06697(11) 0.09476(16) 0.13996(13) 0.0400(6) Uani d . 1 1 . .
H H12A 0.0317 0.0795 0.1316 0.048 Uiso calc R 1 1 . .
C C13 0.07300(12) 0.12492(17) 0.09413(14) 0.0460(7) Uani d . 1 1 . .
H H13A 0.0409 0.1312 0.0533 0.055 Uiso calc R 1 1 . .
C C14 0.12501(11) 0.14665(16) 0.10585(12) 0.0382(6) Uani d . 1 1 . .
H H14A 0.1273 0.1669 0.0728 0.046 Uiso calc R 1 1 . .
C C15 0.17307(10) 0.13914(13) 0.16449(10) 0.0283(5) Uani d . 1 1 . .
H H15A 0.2084 0.1532 0.1725 0.034 Uiso calc R 1 1 . .
C C16 0.16720(9) 0.10992(11) 0.21151(10) 0.0228(4) Uani d . 1 1 . .
C C17 0.40956(15) 0.0278(2) 0.58261(12) 0.0626(10) Uani d . 1 1 . .
H H17A 0.3725 0.0138 0.5730 0.094 Uiso calc R 1 1 . .
H H17B 0.4255 0.0652 0.6156 0.094 Uiso calc R 1 1 . .
H H17C 0.4338 -0.0156 0.5969 0.094 Uiso calc R 1 1 . .
C C18 0.08242(11) 0.02886(16) 0.26413(15) 0.0430(6) Uani d . 1 1 . .
H H18A 0.0991 0.0170 0.3084 0.065 Uiso calc R 1 1 . .
H H18B 0.0674 -0.0161 0.2391 0.065 Uiso calc R 1 1 . .
H H18C 0.0522 0.0645 0.2508 0.065 Uiso calc R 1 1 . .
C C19 0.27055(9) 0.29043(11) 0.34982(10) 0.0218(4) Uani d . 1 1 . .
C C20 0.24570(10) 0.27499(12) 0.38291(10) 0.0269(4) Uani d . 1 1 . .
H H20A 0.2394 0.2258 0.3902 0.032 Uiso calc R 1 1 . .
C C21 0.23058(11) 0.33411(13) 0.40476(12) 0.0335(5) Uani d . 1 1 . .
H H21A 0.2131 0.3254 0.4271 0.040 Uiso calc R 1 1 . .
C C22 0.24056(11) 0.40694(13) 0.39450(12) 0.0348(5) Uani d . 1 1 . .
H H22A 0.2300 0.4463 0.4106 0.042 Uiso calc R 1 1 . .
C C23 0.26518(10) 0.42301(12) 0.36175(11) 0.0303(5) Uani d . 1 1 . .
H H23A 0.2719 0.4723 0.3549 0.036 Uiso calc R 1 1 . .
C C24 0.27965(9) 0.36313(12) 0.33926(10) 0.0238(4) Uani d . 1 1 . .
C C25 0.30962(9) 0.28560(11) 0.29698(10) 0.0216(4) Uani d . 1 1 . .
C C26 0.33478(10) 0.25727(11) 0.26257(10) 0.0250(4) Uani d . 1 1 . .
H H26A 0.3083 0.2621 0.2169 0.030 Uiso calc R 1 1 . .
H H26B 0.3693 0.2845 0.2749 0.030 Uiso calc R 1 1 . .
C C27 0.35949(10) 0.13814(12) 0.24365(10) 0.0256(4) Uani d . 1 1 . .
H H27A 0.3975 0.1492 0.2538 0.031 Uiso calc R 1 1 . .
H H27B 0.3326 0.1472 0.1985 0.031 Uiso calc R 1 1 . .
C C28 0.35576(9) 0.06047(11) 0.25997(9) 0.0215(4) Uani d . 1 1 . .
C C29 0.36456(9) -0.06028(12) 0.26718(10) 0.0239(4) Uani d . 1 1 . .
C C30 0.37405(10) -0.13480(13) 0.26362(11) 0.0314(5) Uani d . 1 1 . .
H H30A 0.3924 -0.1515 0.2439 0.038 Uiso calc R 1 1 . .
C C31 0.35529(11) -0.18329(13) 0.29043(12) 0.0349(5) Uani d . 1 1 . .
H H31A 0.3607 -0.2346 0.2886 0.042 Uiso calc R 1 1 . .
C C32 0.32875(10) -0.15936(13) 0.32001(11) 0.0304(5) Uani d . 1 1 . .
H H32A 0.3170 -0.1945 0.3382 0.036 Uiso calc R 1 1 . .
C C33 0.31914(9) -0.08489(12) 0.32339(10) 0.0253(4) Uani d . 1 1 . .
H H33A 0.3011 -0.0684 0.3436 0.030 Uiso calc R 1 1 . .
C C34 0.33698(8) -0.03589(11) 0.29598(9) 0.0213(4) Uani d . 1 1 . .
C C35 0.32305(11) 0.41939(13) 0.28366(13) 0.0344(5) Uani d . 1 1 . .
H H35A 0.3231 0.4041 0.2467 0.052 Uiso calc R 1 1 . .
H H35B 0.3608 0.4340 0.3169 0.052 Uiso calc R 1 1 . .
H H35C 0.2977 0.4612 0.2728 0.052 Uiso calc R 1 1 . .
C C36 0.40395(12) 0.00594(15) 0.21100(13) 0.0373(6) Uani d . 1 1 . .
H H36A 0.4312 0.0461 0.2276 0.056 Uiso calc R 1 1 . .
H H36B 0.3761 0.0148 0.1666 0.056 Uiso calc R 1 1 . .
H H36C 0.4230 -0.0408 0.2157 0.056 Uiso calc R 1 1 . .
O O3 0.1456(3) -0.0423(3) -0.0743(4) 0.0484(17) Uani d PD 0.496(15) 1 A 1
O O4 0.0579(7) 0.0579(6) -0.1197(3) 0.053(3) Uani d PD 0.496(15) 1 A 1
O O5 0.0860(8) 0.1102(6) -0.0306(6) 0.0451(19) Uani d PD 0.496(15) 1 A 1
O O6 0.0433(15) -0.0804(11) 0.0835(16) 0.046(4) Uani d PD 0.496(15) 1 A 1
O O7 0.0783(13) -0.1894(9) 0.0952(12) 0.040(3) Uani d PD 0.496(15) 1 A 1
O O8 0.1464(6) -0.2605(4) -0.0310(7) 0.0414(16) Uani d PD 0.496(15) 1 A 1
O O9 0.1891(5) -0.1795(7) -0.0539(7) 0.050(2) Uani d PD 0.496(15) 1 A 1
N N9 0.0767(2) 0.0560(3) -0.0632(3) 0.0299(8) Uani d PD 0.496(15) 1 A 1
N N10 0.0634(4) -0.1293(4) 0.0676(4) 0.0299(8) Uani d PD 0.496(15) 1 A 1
N N11 0.1580(3) -0.1959(4) -0.0368(2) 0.0299(8) Uani d PD 0.496(15) 1 A 1
C C37 0.1216(2) -0.0664(3) -0.0467(2) 0.0299(8) Uani d PGD 0.496(15) 1 A 1
C C38 0.0914(2) -0.0170(2) -0.0346(2) 0.0299(8) Uani d PGD 0.496(15) 1 A 1
C C39 0.0701(2) -0.0389(3) 0.0009(3) 0.0299(8) Uani d PGD 0.496(15) 1 A 1
H H39 0.0494 -0.0051 0.0092 0.036 Uiso calc PR 0.496(15) 1 A 1
C C40 0.0791(3) -0.1102(3) 0.0243(3) 0.0299(8) Uani d PGD 0.496(15) 1 A 1
C C41 0.1093(2) -0.1596(2) 0.0122(2) 0.0299(8) Uani d PGD 0.496(15) 1 A 1
H H41 0.1155 -0.2084 0.0282 0.036 Uiso calc PR 0.496(15) 1 A 1
C C42 0.1306(2) -0.1377(3) -0.0233(2) 0.0299(8) Uani d PGD 0.496(15) 1 A 1
O O3A 0.1227(5) -0.0741(8) -0.1003(5) 0.087(4) Uani d PD 0.504(15) 1 A 2
O O4A 0.0451(7) 0.0393(7) -0.1321(3) 0.059(3) Uani d PD 0.504(15) 1 A 2
O O5A 0.0821(8) 0.0948(5) -0.0427(5) 0.052(2) Uani d PD 0.504(15) 1 A 2
O O6A 0.0358(15) -0.0751(10) 0.0787(15) 0.043(3) Uani d PD 0.504(15) 1 A 2
O O7A 0.0684(13) -0.1862(8) 0.0924(13) 0.040(4) Uani d PD 0.504(15) 1 A 2
O O8A 0.1405(7) -0.2802(5) -0.0274(8) 0.060(2) Uani d PD 0.504(15) 1 A 2
O O9A 0.1788(6) -0.1971(7) -0.0553(8) 0.062(3) Uani d PD 0.504(15) 1 A 2
N N9A 0.0702(2) 0.0394(4) -0.0750(3) 0.0323(8) Uani d PD 0.504(15) 1 A 2
N N10A 0.0632(4) -0.1225(4) 0.0721(4) 0.0323(8) Uani d PD 0.504(15) 1 A 2
N N11A 0.1470(3) -0.2158(5) -0.0386(2) 0.0323(8) Uani d PD 0.504(15) 1 A 2
C C37A 0.1105(3) -0.0869(4) -0.0608(3) 0.0323(8) Uani d PD 0.504(15) 1 A 2
C C38A 0.0834(2) -0.0324(4) -0.0438(3) 0.0323(8) Uani d PD 0.504(15) 1 A 2
C C39A 0.0712(3) -0.0402(4) 0.0017(3) 0.0323(8) Uani d PD 0.504(15) 1 A 2
H H39A 0.0564 -0.0007 0.0128 0.039 Uiso calc PR 0.504(15) 1 A 2
C C40A 0.0817(3) -0.1087(4) 0.0304(3) 0.0323(8) Uani d PD 0.504(15) 1 A 2
C C41A 0.1038(3) -0.1670(3) 0.0145(3) 0.0323(8) Uani d PD 0.504(15) 1 A 2
H H41A 0.1077 -0.2146 0.0320 0.039 Uiso calc PR 0.504(15) 1 A 2
C C42A 0.1199(2) -0.1543(4) -0.0273(2) 0.0323(8) Uani d PD 0.504(15) 1 A 2
O O10 0.25476(7) 0.72895(9) 0.38655(7) 0.0331(4) Uani d . 1 1 . .
O O11 0.23974(9) 0.58200(10) 0.38755(8) 0.0403(4) Uani d . 1 1 . .
O O12 0.21537(8) 0.56317(10) 0.45331(9) 0.0420(4) Uani d . 1 1 . .
O O13 0.35914(9) 0.63635(11) 0.66491(8) 0.0412(4) Uani d . 1 1 . .
O O14 0.39345(8) 0.74662(11) 0.67826(8) 0.0406(4) Uani d . 1 1 . .
O O15 0.36237(9) 0.88401(10) 0.49750(11) 0.0489(5) Uani d . 1 1 . .
O O16 0.27765(8) 0.87300(9) 0.41825(8) 0.0360(4) Uani d . 1 1 . .
N N12 0.24252(8) 0.59618(10) 0.43636(9) 0.0286(4) Uani d . 1 1 . .
N N13 0.36553(8) 0.69456(12) 0.64433(9) 0.0307(4) Uani d . 1 1 . .
N N14 0.31871(8) 0.84920(11) 0.46653(10) 0.0299(4) Uani d . 1 1 . .
C C43 0.28021(9) 0.72150(12) 0.44401(10) 0.0239(4) Uani d . 1 1 . .
C C44 0.27884(9) 0.65514(11) 0.47564(10) 0.0234(4) Uani d . 1 1 . .
C C45 0.30566(9) 0.64627(12) 0.53892(10) 0.0248(4) Uani d . 1 1 . .
H H45 0.3018 0.6019 0.5560 0.030 Uiso calc R 1 1 . .
C C46 0.33859(9) 0.70308(12) 0.57785(10) 0.0248(4) Uani d . 1 1 . .
C C47 0.34390(9) 0.76879(12) 0.55323(10) 0.0253(4) Uani d . 1 1 . .
H H47 0.3671 0.8071 0.5802 0.030 Uiso calc R 1 1 . .
C C48 0.31512(9) 0.77740(11) 0.48950(10) 0.0230(4) Uani d . 1 1 . .
N N15 0.51231(16) 0.1314(2) 0.32991(17) 0.0788(10) Uani d D 1 1 . .
C C49 0.50121(15) 0.2701(2) 0.33945(19) 0.0720(11) Uani d D 1 1 . .
H H49A 0.4856 0.2933 0.2985 0.108 Uiso calc R 1 1 . .
H H49B 0.5376 0.2920 0.3694 0.108 Uiso calc R 1 1 . .
H H49C 0.4760 0.2779 0.3539 0.108 Uiso calc R 1 1 . .
C C50 0.50764(13) 0.1936(2) 0.33446(14) 0.0574(9) Uani d D 1 1 . .
N N17 0.0073(4) -0.2706(4) -0.1301(4) 0.0413(10) Uani d PD 0.25 1 B 1
C C51 0.0233(4) -0.1696(5) -0.1889(5) 0.0413(10) Uani d PD 0.25 1 B 1
H H51A 0.0262 -0.1221 -0.1690 0.062 Uiso calc PR 0.25 1 B 1
H H51B -0.0073 -0.1678 -0.2330 0.062 Uiso calc PR 0.25 1 B 1
H H51C 0.0583 -0.1799 -0.1861 0.062 Uiso calc PR 0.25 1 B 1
C C52 0.0130(5) -0.2251(5) -0.1585(5) 0.0413(10) Uani d PD 0.25 1 B 1
N N17' 0.0090(4) -0.3585(4) -0.2314(4) 0.0413(10) Uani d PD 0.25 1 . 2
C C51' 0.0045(5) -0.2498(5) -0.1700(6) 0.0413(10) Uani d PD 0.25 1 C 2
H H51D 0.0227 -0.2077 -0.1757 0.062 Uiso calc PR 0.25 1 C 2
H H51E 0.0227 -0.2604 -0.1253 0.062 Uiso calc PR 0.25 1 C 2
H H51F -0.0349 -0.2383 -0.1876 0.062 Uiso calc PR 0.25 1 C 2
C C52' 0.0085(4) -0.3119(5) -0.2006(5) 0.0413(10) Uani d PD 0.25 1 . 2
O O1W 0.1049(7) -0.2090(6) -0.1928(5) 0.099(4) Uani d P 0.25 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 Cd N1 . . 104.07(7) ?
N5 Cd N7 . . 132.12(6) ?
N1 Cd N7 . . 96.09(7) ?
N5 Cd N3 . . 95.51(6) ?
N1 Cd N3 . . 132.44(7) ?
N7 Cd N3 . . 102.05(6) ?
N5 Cd O1 . . 113.26(7) ?
N1 Cd O1 . . 66.54(6) ?
N7 Cd O1 . . 114.58(7) ?
N3 Cd O1 . . 65.93(6) ?
N5 Cd O2 . . 66.25(6) ?
N1 Cd O2 . . 106.34(7) ?
N7 Cd O2 . . 66.52(6) ?
N3 Cd O2 . . 121.21(6) ?
O1 Cd O2 . . 172.75(6) ?
C9 O1 C8 . . 116.64(17) ?
C9 O1 Cd . . 122.27(13) ?
C8 O1 Cd . . 120.73(14) ?
C27 O2 C26 . . 116.02(16) ?
C27 O2 Cd . . 118.42(13) ?
C26 O2 Cd . . 118.45(13) ?
C7 N1 C1 . . 105.72(19) ?
C7 N1 Cd . . 123.42(16) ?
C1 N1 Cd . . 130.20(15) ?
C7 N2 C6 . . 107.2(2) ?
C7 N2 C17 . . 126.7(2) ?
C6 N2 C17 . . 126.1(2) ?
C10 N3 C16 . . 105.58(18) ?
C10 N3 Cd . . 124.19(15) ?
C16 N3 Cd . . 130.19(14) ?
C10 N4 C11 . . 106.83(18) ?
C10 N4 C18 . . 128.0(2) ?
C11 N4 C18 . . 125.2(2) ?
C25 N5 C19 . . 106.11(17) ?
C25 N5 Cd . . 124.03(14) ?
C19 N5 Cd . . 129.33(13) ?
C25 N6 C24 . . 106.95(17) ?
C25 N6 C35 . . 126.3(2) ?
C24 N6 C35 . . 126.73(19) ?
C28 N7 C34 . . 105.79(17) ?
C28 N7 Cd . . 123.49(14) ?
C34 N7 Cd . . 130.41(13) ?
C28 N8 C29 . . 107.38(17) ?
C28 N8 C36 . . 125.80(19) ?
C29 N8 C36 . . 126.78(19) ?
N1 C1 C6 . . 109.0(2) ?
N1 C1 C2 . . 130.3(2) ?
C6 C1 C2 . . 120.7(2) ?
C3 C2 C1 . . 117.4(3) ?
C3 C2 H2A . . 121.3 ?
C1 C2 H2A . . 121.3 ?
C2 C3 C4 . . 121.3(3) ?
C2 C3 H3A . . 119.3 ?
C4 C3 H3A . . 119.3 ?
C5 C4 C3 . . 121.8(3) ?
C5 C4 H4A . . 119.1 ?
C3 C4 H4A . . 119.1 ?
C4 C5 C6 . . 116.5(3) ?
C4 C5 H5A . . 121.8 ?
C6 C5 H5A . . 121.8 ?
N2 C6 C5 . . 132.1(3) ?
N2 C6 C1 . . 105.6(2) ?
C5 C6 C1 . . 122.3(3) ?
N1 C7 N2 . . 112.4(2) ?
N1 C7 C8 . . 123.2(2) ?
N2 C7 C8 . . 124.4(2) ?
O1 C8 C7 . . 104.70(17) ?
O1 C8 H8A . . 110.8 ?
C7 C8 H8A . . 110.8 ?
O1 C8 H8B . . 110.8 ?
C7 C8 H8B . . 110.8 ?
H8A C8 H8B . . 108.9 ?
O1 C9 C10 . . 105.19(17) ?
O1 C9 H9A . . 110.7 ?
C10 C9 H9A . . 110.7 ?
O1 C9 H9B . . 110.7 ?
C10 C9 H9B . . 110.7 ?
H9A C9 H9B . . 108.8 ?
N3 C10 N4 . . 112.90(19) ?
N3 C10 C9 . . 122.42(19) ?
N4 C10 C9 . . 124.68(19) ?
C12 C11 N4 . . 132.3(2) ?
C12 C11 C16 . . 122.1(2) ?
N4 C11 C16 . . 105.6(2) ?
C13 C12 C11 . . 116.4(2) ?
C13 C12 H12A . . 121.8 ?
C11 C12 H12A . . 121.8 ?
C12 C13 C14 . . 122.2(3) ?
C12 C13 H13A . . 118.9 ?
C14 C13 H13A . . 118.9 ?
C15 C14 C13 . . 121.3(2) ?
C15 C14 H14A . . 119.3 ?
C13 C14 H14A . . 119.3 ?
C14 C15 C16 . . 116.9(2) ?
C14 C15 H15A . . 121.6 ?
C16 C15 H15A . . 121.6 ?
N3 C16 C11 . . 109.07(19) ?
N3 C16 C15 . . 129.9(2) ?
C11 C16 C15 . . 121.1(2) ?
N2 C17 H17A . . 109.5 ?
N2 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
N2 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
N4 C18 H18A . . 109.5 ?
N4 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
N4 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
N5 C19 C20 . . 130.28(19) ?
N5 C19 C24 . . 108.76(18) ?
C20 C19 C24 . . 121.0(2) ?
C21 C20 C19 . . 117.3(2) ?
C21 C20 H20A . . 121.4 ?
C19 C20 H20A . . 121.4 ?
C20 C21 C22 . . 121.2(2) ?
C20 C21 H21A . . 119.4 ?
C22 C21 H21A . . 119.4 ?
C23 C22 C21 . . 122.1(2) ?
C23 C22 H22A . . 119.0 ?
C21 C22 H22A . . 119.0 ?
C22 C23 C24 . . 116.3(2) ?
C22 C23 H23A . . 121.8 ?
C24 C23 H23A . . 121.8 ?
N6 C24 C23 . . 132.2(2) ?
N6 C24 C19 . . 105.67(18) ?
C23 C24 C19 . . 122.1(2) ?
N5 C25 N6 . . 112.50(19) ?
N5 C25 C26 . . 124.00(18) ?
N6 C25 C26 . . 123.50(18) ?
O2 C26 C25 . . 104.78(16) ?
O2 C26 H26A . . 110.8 ?
C25 C26 H26A . . 110.8 ?
O2 C26 H26B . . 110.8 ?
C25 C26 H26B . . 110.8 ?
H26A C26 H26B . . 108.9 ?
O2 C27 C28 . . 105.58(16) ?
O2 C27 H27A . . 110.6 ?
C28 C27 H27A . . 110.6 ?
O2 C27 H27B . . 110.6 ?
C28 C27 H27B . . 110.6 ?
H27A C27 H27B . . 108.8 ?
N7 C28 N8 . . 112.49(18) ?
N7 C28 C27 . . 123.78(18) ?
N8 C28 C27 . . 123.73(18) ?
N8 C29 C30 . . 132.6(2) ?
N8 C29 C34 . . 105.81(18) ?
C30 C29 C34 . . 121.6(2) ?
C31 C30 C29 . . 116.4(2) ?
C31 C30 H30A . . 121.8 ?
C29 C30 H30A . . 121.8 ?
C30 C31 C32 . . 122.3(2) ?
C30 C31 H31A . . 118.9 ?
C32 C31 H31A . . 118.9 ?
C33 C32 C31 . . 121.3(2) ?
C33 C32 H32A . . 119.4 ?
C31 C32 H32A . . 119.4 ?
C34 C33 C32 . . 117.1(2) ?
C34 C33 H33A . . 121.5 ?
C32 C33 H33A . . 121.5 ?
C33 C34 N7 . . 130.09(19) ?
C33 C34 C29 . . 121.4(2) ?
N7 C34 C29 . . 108.52(18) ?
N6 C35 H35A . . 109.5 ?
N6 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
N6 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
N8 C36 H36A . . 109.5 ?
N8 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
N8 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
O5 N9 O4 . . 124.6(8) ?
O5 N9 C38 . . 119.7(7) ?
O4 N9 C38 . . 115.6(6) ?
O6 N10 O7 . . 121.5(9) ?
O6 N10 C40 . . 117.9(8) ?
O7 N10 C40 . . 119.6(8) ?
O9 N11 O8 . . 124.2(7) ?
O9 N11 C42 . . 119.5(7) ?
O8 N11 C42 . . 116.3(6) ?
O3 C37 C38 . . 118.3(4) ?
O3 C37 C42 . . 121.3(4) ?
C38 C37 C42 . . 120.0 ?
C37 C38 C39 . . 120.0 ?
C37 C38 N9 . . 121.4(3) ?
C39 C38 N9 . . 118.4(3) ?
C40 C39 C38 . . 120.0 ?
C40 C39 H39 . . 120.0 ?
C38 C39 H39 . . 120.0 ?
C39 C40 C41 . . 120.0 ?
C39 C40 N10 . . 119.5(4) ?
C41 C40 N10 . . 120.0(4) ?
C42 C41 C40 . . 120.0 ?
C42 C41 H41 . . 120.0 ?
C40 C41 H41 . . 120.0 ?
C41 C42 C37 . . 120.0 ?
C41 C42 N11 . . 115.0(3) ?
C37 C42 N11 . . 124.9(3) ?
O4A N9A O5A . . 124.8(7) ?
O4A N9A C38A . . 117.0(6) ?
O5A N9A C38A . . 118.0(6) ?
O6A N10A O7A . . 122.4(9) ?
O6A N10A C40A . . 119.4(8) ?
O7A N10A C40A . . 117.2(8) ?
O9A N11A O8A . . 124.6(8) ?
O9A N11A C42A . . 114.7(7) ?
O8A N11A C42A . . 120.5(7) ?
O3A C37A C42A . . 126.3(5) ?
O3A C37A C38A . . 122.5(5) ?
C42A C37A C38A . . 111.2(4) ?
C39A C38A C37A . . 126.3(4) ?
C39A C38A N9A . . 115.9(4) ?
C37A C38A N9A . . 117.6(4) ?
C38A C39A C40A . . 116.8(4) ?
C38A C39A H39A . . 121.6 ?
C40A C39A H39A . . 121.6 ?
C39A C40A C41A . . 121.8(4) ?
C39A C40A N10A . . 118.8(5) ?
C41A C40A N10A . . 119.0(5) ?
C42A C41A C40A . . 118.9(4) ?
C42A C41A H41A . . 120.5 ?
C40A C41A H41A . . 120.5 ?
C41A C42A C37A . . 124.4(4) ?
C41A C42A N11A . . 116.7(4) ?
C37A C42A N11A . . 118.8(4) ?
O12 N12 O11 . . 123.0(2) ?
O12 N12 C44 . . 118.10(18) ?
O11 N12 C44 . . 118.92(19) ?
O13 N13 O14 . . 123.1(2) ?
O13 N13 C46 . . 118.8(2) ?
O14 N13 C46 . . 118.1(2) ?
O15 N14 O16 . . 123.2(2) ?
O15 N14 C48 . . 118.1(2) ?
O16 N14 C48 . . 118.69(19) ?
O10 C43 C48 . . 125.1(2) ?
O10 C43 C44 . . 124.5(2) ?
C48 C43 C44 . . 110.40(18) ?
C45 C44 N12 . . 117.46(19) ?
C45 C44 C43 . . 125.5(2) ?
N12 C44 C43 . . 116.88(19) ?
C44 C45 C46 . . 119.0(2) ?
C44 C45 H45 . . 120.5 ?
C46 C45 H45 . . 120.5 ?
C45 C46 C47 . . 120.9(2) ?
C45 C46 N13 . . 119.0(2) ?
C47 C46 N13 . . 120.1(2) ?
C48 C47 C46 . . 119.1(2) ?
C48 C47 H47 . . 120.4 ?
C46 C47 H47 . . 120.4 ?
C47 C48 C43 . . 125.1(2) ?
C47 C48 N14 . . 116.7(2) ?
C43 C48 N14 . . 118.22(19) ?
C50 C49 H49A . . 109.5 ?
C50 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C50 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
N15 C50 C49 . . 179.3(5) ?
C52 C51 H51A . . 109.5 ?
C52 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C52 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
N17 C52 C51 . . 176.2(13) ?
N17' N17' C52' 2_554 . 124.6(10) ?
N17' N17' C52' 2_554 2_554 33.3(6) ?
C52' N17' C52' . 2_554 102.4(11) ?
C52' C51' H51D . . 109.5 ?
C52' C51' H51E . . 109.5 ?
H51D C51' H51E . . 109.5 ?
C52' C51' H51F . . 109.5 ?
H51D C51' H51F . . 109.5 ?
H51E C51' H51F . . 109.5 ?
N17' C52' C51' . . 172.8(12) ?
N17' C52' N17' . 2_554 22.1(5) ?
C51' C52' N17' . 2_554 150.8(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd N5 . 2.2322(17) ?
Cd N1 . 2.2384(18) ?
Cd N7 . 2.2409(17) ?
Cd N3 . 2.2583(18) ?
Cd O1 . 2.4848(16) ?
Cd O2 . 2.5488(16) ?
O1 C9 . 1.410(3) ?
O1 C8 . 1.411(3) ?
O2 C27 . 1.414(3) ?
O2 C26 . 1.419(3) ?
N1 C7 . 1.316(3) ?
N1 C1 . 1.387(3) ?
N2 C7 . 1.351(3) ?
N2 C6 . 1.380(4) ?
N2 C17 . 1.462(3) ?
N3 C10 . 1.325(3) ?
N3 C16 . 1.389(3) ?
N4 C10 . 1.347(3) ?
N4 C11 . 1.395(3) ?
N4 C18 . 1.464(3) ?
N5 C25 . 1.314(3) ?
N5 C19 . 1.389(3) ?
N6 C25 . 1.357(3) ?
N6 C24 . 1.387(3) ?
N6 C35 . 1.457(3) ?
N7 C28 . 1.327(3) ?
N7 C34 . 1.396(3) ?
N8 C28 . 1.350(3) ?
N8 C29 . 1.385(3) ?
N8 C36 . 1.462(3) ?
C1 C6 . 1.393(3) ?
C1 C2 . 1.395(4) ?
C2 C3 . 1.372(4) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.403(5) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.380(5) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.386(4) ?
C5 H5A . 0.9500 ?
C7 C8 . 1.494(3) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.497(3) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C11 C12 . 1.388(4) ?
C11 C16 . 1.397(3) ?
C12 C13 . 1.380(4) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.403(4) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.383(3) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.398(3) ?
C15 H15A . 0.9500 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 C20 . 1.390(3) ?
C19 C24 . 1.399(3) ?
C20 C21 . 1.381(3) ?
C20 H20A . 0.9500 ?
C21 C22 . 1.407(3) ?
C21 H21A . 0.9500 ?
C22 C23 . 1.379(3) ?
C22 H22A . 0.9500 ?
C23 C24 . 1.391(3) ?
C23 H23A . 0.9500 ?
C25 C26 . 1.491(3) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 C28 . 1.490(3) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C29 C30 . 1.393(3) ?
C29 C34 . 1.404(3) ?
C30 C31 . 1.386(4) ?
C30 H30A . 0.9500 ?
C31 C32 . 1.394(4) ?
C31 H31A . 0.9500 ?
C32 C33 . 1.392(3) ?
C32 H32A . 0.9500 ?
C33 C34 . 1.385(3) ?
C33 H33A . 0.9500 ?
C35 H35A . 0.9800 ?
C35 H35B . 0.9800 ?
C35 H35C . 0.9800 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
O3 C37 . 1.292(5) ?
O4 N9 . 1.233(6) ?
O5 N9 . 1.219(6) ?
O6 N10 . 1.239(7) ?
O7 N10 . 1.241(6) ?
O8 N11 . 1.248(6) ?
O9 N11 . 1.216(7) ?
N9 C38 . 1.461(5) ?
N10 C40 . 1.436(5) ?
N11 C42 . 1.461(4) ?
C37 C38 . 1.3900 ?
C37 C42 . 1.3900 ?
C38 C39 . 1.3900 ?
C39 C40 . 1.3900 ?
C39 H39 . 0.9500 ?
C40 C41 . 1.3900 ?
C41 C42 . 1.3900 ?
C41 H41 . 0.9500 ?
O3A C37A . 1.249(5) ?
O4A N9A . 1.224(6) ?
O5A N9A . 1.226(7) ?
O6A N10A . 1.234(7) ?
O7A N10A . 1.243(6) ?
O8A N11A . 1.241(6) ?
O9A N11A . 1.237(7) ?
N9A C38A . 1.468(5) ?
N10A C40A . 1.438(5) ?
N11A C42A . 1.473(6) ?
C37A C42A . 1.433(6) ?
C37A C38A . 1.457(6) ?
C38A C39A . 1.382(5) ?
C39A C40A . 1.391(6) ?
C39A H39A . 0.9500 ?
C40A C41A . 1.400(6) ?
C41A C42A . 1.385(5) ?
C41A H41A . 0.9500 ?
O10 C43 . 1.238(3) ?
O11 N12 . 1.227(3) ?
O12 N12 . 1.227(3) ?
O13 N13 . 1.236(3) ?
O14 N13 . 1.237(3) ?
O15 N14 . 1.229(3) ?
O16 N14 . 1.229(3) ?
N12 C44 . 1.449(3) ?
N13 C46 . 1.438(3) ?
N14 C48 . 1.455(3) ?
C43 C48 . 1.454(3) ?
C43 C44 . 1.461(3) ?
C44 C45 . 1.367(3) ?
C45 C46 . 1.386(3) ?
C45 H45 . 0.9500 ?
C46 C47 . 1.393(3) ?
C47 C48 . 1.373(3) ?
C47 H47 . 0.9500 ?
N15 C50 . 1.152(5) ?
C49 C50 . 1.415(5) ?
C49 H49A . 0.9800 ?
C49 H49B . 0.9800 ?
C49 H49C . 0.9800 ?
N17 C52 . 1.164(6) ?
C51 C52 . 1.396(6) ?
C51 H51A . 0.9800 ?
C51 H51B . 0.9800 ?
C51 H51C . 0.9800 ?
N17' N17' 2_554 0.795(16) ?
N17' C52' . 1.158(6) ?
N17' C52' 2_554 1.738(13) ?
C51' C52' . 1.410(6) ?
C51' H51D . 0.9800 ?
C51' H51E . 0.9800 ?
C51' H51F . 0.9800 ?
C52' N17' 2_554 1.738(13) ?
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N5 Cd O1 C9 . . . . 85.08(19) ?
N1 Cd O1 C9 . . . . -179.1(2) ?
N7 Cd O1 C9 . . . . -93.16(19) ?
N3 Cd O1 C9 . . . . -0.47(17) ?
O2 Cd O1 C9 . . . . 169.7(4) ?
N5 Cd O1 C8 . . . . -87.77(19) ?
N1 Cd O1 C8 . . . . 8.07(17) ?
N7 Cd O1 C8 . . . . 93.98(19) ?
N3 Cd O1 C8 . . . . -173.3(2) ?
O2 Cd O1 C8 . . . . -3.2(6) ?
N5 Cd O2 C27 . . . . -160.70(18) ?
N1 Cd O2 C27 . . . . 100.81(17) ?
N7 Cd O2 C27 . . . . 11.20(15) ?
N3 Cd O2 C27 . . . . -78.97(17) ?
O1 Cd O2 C27 . . . . 111.6(5) ?
N5 Cd O2 C26 . . . . -11.34(15) ?
N1 Cd O2 C26 . . . . -109.84(16) ?
N7 Cd O2 C26 . . . . 160.55(18) ?
N3 Cd O2 C26 . . . . 70.39(17) ?
O1 Cd O2 C26 . . . . -99.1(5) ?
N5 Cd N1 C7 . . . . 109.26(18) ?
N7 Cd N1 C7 . . . . -114.51(18) ?
N3 Cd N1 C7 . . . . -2.1(2) ?
O1 Cd N1 C7 . . . . -0.32(17) ?
O2 Cd N1 C7 . . . . 178.21(17) ?
N5 Cd N1 C1 . . . . -81.4(2) ?
N7 Cd N1 C1 . . . . 54.9(2) ?
N3 Cd N1 C1 . . . . 167.32(19) ?
O1 Cd N1 C1 . . . . 169.1(2) ?
O2 Cd N1 C1 . . . . -12.4(2) ?
N5 Cd N3 C10 . . . . -111.97(16) ?
N1 Cd N3 C10 . . . . 2.8(2) ?
N7 Cd N3 C10 . . . . 112.83(16) ?
O1 Cd N3 C10 . . . . 1.08(16) ?
O2 Cd N3 C10 . . . . -177.47(15) ?
N5 Cd N3 C16 . . . . 65.11(18) ?
N1 Cd N3 C16 . . . . 179.90(16) ?
N7 Cd N3 C16 . . . . -70.09(18) ?
O1 Cd N3 C16 . . . . 178.16(19) ?
O2 Cd N3 C16 . . . . -0.39(19) ?
N1 Cd N5 C25 . . . . 103.81(17) ?
N7 Cd N5 C25 . . . . -8.2(2) ?
N3 Cd N5 C25 . . . . -119.88(17) ?
O1 Cd N5 C25 . . . . 173.99(15) ?
O2 Cd N5 C25 . . . . 1.88(16) ?
N1 Cd N5 C19 . . . . -66.64(18) ?
N7 Cd N5 C19 . . . . -178.62(15) ?
N3 Cd N5 C19 . . . . 69.67(18) ?
O1 Cd N5 C19 . . . . 3.54(19) ?
O2 Cd N5 C19 . . . . -168.57(19) ?
N5 Cd N7 C28 . . . . 7.4(2) ?
N1 Cd N7 C28 . . . . -107.82(16) ?
N3 Cd N7 C28 . . . . 116.39(16) ?
O1 Cd N7 C28 . . . . -174.77(15) ?
O2 Cd N7 C28 . . . . -2.62(15) ?
N5 Cd N7 C34 . . . . -179.96(15) ?
N1 Cd N7 C34 . . . . 64.82(18) ?
N3 Cd N7 C34 . . . . -70.97(18) ?
O1 Cd N7 C34 . . . . -2.13(19) ?
O2 Cd N7 C34 . . . . 170.02(19) ?
C7 N1 C1 C6 . . . . -0.2(3) ?
Cd N1 C1 C6 . . . . -171.05(19) ?
C7 N1 C1 C2 . . . . 178.8(3) ?
Cd N1 C1 C2 . . . . 8.0(4) ?
N1 C1 C2 C3 . . . . -178.5(3) ?
C6 C1 C2 C3 . . . . 0.5(5) ?
C1 C2 C3 C4 . . . . 0.8(6) ?
C2 C3 C4 C5 . . . . -1.3(8) ?
C3 C4 C5 C6 . . . . 0.5(8) ?
C7 N2 C6 C5 . . . . -177.3(4) ?
C17 N2 C6 C5 . . . . 4.6(6) ?
C7 N2 C6 C1 . . . . 0.4(3) ?
C17 N2 C6 C1 . . . . -177.7(3) ?
C4 C5 C6 N2 . . . . 178.1(4) ?
C4 C5 C6 C1 . . . . 0.8(6) ?
N1 C1 C6 N2 . . . . -0.1(3) ?
C2 C1 C6 N2 . . . . -179.2(3) ?
N1 C1 C6 C5 . . . . 177.9(3) ?
C2 C1 C6 C5 . . . . -1.3(5) ?
C1 N1 C7 N2 . . . . 0.5(3) ?
Cd N1 C7 N2 . . . . 172.08(16) ?
C1 N1 C7 C8 . . . . -178.8(2) ?
Cd N1 C7 C8 . . . . -7.2(3) ?
C6 N2 C7 N1 . . . . -0.6(3) ?
C17 N2 C7 N1 . . . . 177.5(3) ?
C6 N2 C7 C8 . . . . 178.7(2) ?
C17 N2 C7 C8 . . . . -3.2(4) ?
C9 O1 C8 C7 . . . . 174.2(2) ?
Cd O1 C8 C7 . . . . -12.6(2) ?
N1 C7 C8 O1 . . . . 12.7(3) ?
N2 C7 C8 O1 . . . . -166.5(2) ?
C8 O1 C9 C10 . . . . 173.1(2) ?
Cd O1 C9 C10 . . . . -0.1(2) ?
C16 N3 C10 N4 . . . . 0.2(2) ?
Cd N3 C10 N4 . . . . 177.88(13) ?
C16 N3 C10 C9 . . . . -179.36(19) ?
Cd N3 C10 C9 . . . . -1.7(3) ?
C11 N4 C10 N3 . . . . -0.4(2) ?
C18 N4 C10 N3 . . . . 178.1(2) ?
C11 N4 C10 C9 . . . . 179.1(2) ?
C18 N4 C10 C9 . . . . -2.4(4) ?
O1 C9 C10 N3 . . . . 1.0(3) ?
O1 C9 C10 N4 . . . . -178.5(2) ?
C10 N4 C11 C12 . . . . -179.8(3) ?
C18 N4 C11 C12 . . . . 1.6(4) ?
C10 N4 C11 C16 . . . . 0.5(2) ?
C18 N4 C11 C16 . . . . -178.1(2) ?
N4 C11 C12 C13 . . . . -179.9(3) ?
C16 C11 C12 C13 . . . . -0.2(4) ?
C11 C12 C13 C14 . . . . 0.9(4) ?
C12 C13 C14 C15 . . . . -0.3(5) ?
C13 C14 C15 C16 . . . . -0.9(4) ?
C10 N3 C16 C11 . . . . 0.1(2) ?
Cd N3 C16 C11 . . . . -177.37(14) ?
C10 N3 C16 C15 . . . . -178.9(2) ?
Cd N3 C16 C15 . . . . 3.6(3) ?
C12 C11 C16 N3 . . . . 179.9(2) ?
N4 C11 C16 N3 . . . . -0.4(2) ?
C12 C11 C16 C15 . . . . -1.0(3) ?
N4 C11 C16 C15 . . . . 178.8(2) ?
C14 C15 C16 N3 . . . . -179.6(2) ?
C14 C15 C16 C11 . . . . 1.5(3) ?
C25 N5 C19 C20 . . . . 179.9(2) ?
Cd N5 C19 C20 . . . . -8.3(3) ?
C25 N5 C19 C24 . . . . -0.2(2) ?
Cd N5 C19 C24 . . . . 171.55(14) ?
N5 C19 C20 C21 . . . . 179.8(2) ?
C24 C19 C20 C21 . . . . -0.1(3) ?
C19 C20 C21 C22 . . . . -0.7(4) ?
C20 C21 C22 C23 . . . . 0.8(4) ?
C21 C22 C23 C24 . . . . 0.0(4) ?
C25 N6 C24 C23 . . . . 179.0(2) ?
C35 N6 C24 C23 . . . . 0.4(4) ?
C25 N6 C24 C19 . . . . -0.3(2) ?
C35 N6 C24 C19 . . . . -178.8(2) ?
C22 C23 C24 N6 . . . . -180.0(2) ?
C22 C23 C24 C19 . . . . -0.8(3) ?
N5 C19 C24 N6 . . . . 0.3(2) ?
C20 C19 C24 N6 . . . . -179.8(2) ?
N5 C19 C24 C23 . . . . -179.0(2) ?
C20 C19 C24 C23 . . . . 0.9(3) ?
C19 N5 C25 N6 . . . . 0.1(2) ?
Cd N5 C25 N6 . . . . -172.28(13) ?
C19 N5 C25 C26 . . . . 180.0(2) ?
Cd N5 C25 C26 . . . . 7.6(3) ?
C24 N6 C25 N5 . . . . 0.1(2) ?
C35 N6 C25 N5 . . . . 178.7(2) ?
C24 N6 C25 C26 . . . . -179.78(19) ?
C35 N6 C25 C26 . . . . -1.2(3) ?
C27 O2 C26 C25 . . . . 166.71(19) ?
Cd O2 C26 C25 . . . . 16.6(2) ?
N5 C25 C26 O2 . . . . -16.2(3) ?
N6 C25 C26 O2 . . . . 163.7(2) ?
C26 O2 C27 C28 . . . . -166.03(19) ?
Cd O2 C27 C28 . . . . -15.9(2) ?
C34 N7 C28 N8 . . . . 0.0(2) ?
Cd N7 C28 N8 . . . . 174.22(13) ?
C34 N7 C28 C27 . . . . 179.87(19) ?
Cd N7 C28 C27 . . . . -6.0(3) ?
C29 N8 C28 N7 . . . . 0.6(2) ?
C36 N8 C28 N7 . . . . 178.5(2) ?
C29 N8 C28 C27 . . . . -179.2(2) ?
C36 N8 C28 C27 . . . . -1.4(3) ?
O2 C27 C28 N7 . . . . 14.7(3) ?
O2 C27 C28 N8 . . . . -165.5(2) ?
C28 N8 C29 C30 . . . . 177.6(2) ?
C36 N8 C29 C30 . . . . -0.3(4) ?
C28 N8 C29 C34 . . . . -1.0(2) ?
C36 N8 C29 C34 . . . . -178.8(2) ?
N8 C29 C30 C31 . . . . -178.9(2) ?
C34 C29 C30 C31 . . . . -0.6(3) ?
C29 C30 C31 C32 . . . . -0.6(4) ?
C30 C31 C32 C33 . . . . 0.8(4) ?
C31 C32 C33 C34 . . . . 0.1(3) ?
C32 C33 C34 N7 . . . . 177.8(2) ?
C32 C33 C34 C29 . . . . -1.2(3) ?
C28 N7 C34 C33 . . . . -179.8(2) ?
Cd N7 C34 C33 . . . . 6.6(3) ?
C28 N7 C34 C29 . . . . -0.7(2) ?
Cd N7 C34 C29 . . . . -174.29(14) ?
N8 C29 C34 C33 . . . . -179.75(19) ?
C30 C29 C34 C33 . . . . 1.5(3) ?
N8 C29 C34 N7 . . . . 1.0(2) ?
C30 C29 C34 N7 . . . . -177.7(2) ?
O3 C37 C38 C39 . . . . -173.0(5) ?
C42 C37 C38 C39 . . . . 0.0 ?
O3 C37 C38 N9 . . . . 12.7(6) ?
C42 C37 C38 N9 . . . . -174.2(4) ?
O5 N9 C38 C37 . . . . -130.3(12) ?
O4 N9 C38 C37 . . . . 46.1(11) ?
O5 N9 C38 C39 . . . . 55.4(13) ?
O4 N9 C38 C39 . . . . -128.3(10) ?
C37 C38 C39 C40 . . . . 0.0 ?
N9 C38 C39 C40 . . . . 174.4(4) ?
C38 C39 C40 C41 . . . . 0.0 ?
C38 C39 C40 N10 . . . . 171.8(7) ?
O6 N10 C40 C39 . . . . -1(2) ?
O7 N10 C40 C39 . . . . -170.0(19) ?
O6 N10 C40 C41 . . . . 170(2) ?
O7 N10 C40 C41 . . . . 2(2) ?
C39 C40 C41 C42 . . . . 0.0 ?
N10 C40 C41 C42 . . . . -171.7(7) ?
C40 C41 C42 C37 . . . . 0.0 ?
C40 C41 C42 N11 . . . . -175.5(4) ?
O3 C37 C42 C41 . . . . 172.8(5) ?
C38 C37 C42 C41 . . . . 0.0 ?
O3 C37 C42 N11 . . . . -12.1(5) ?
C38 C37 C42 N11 . . . . 175.1(4) ?
O9 N11 C42 C41 . . . . -162.4(9) ?
O8 N11 C42 C41 . . . . 19.1(10) ?
O9 N11 C42 C37 . . . . 22.3(10) ?
O8 N11 C42 C37 . . . . -156.2(9) ?
O3A C37A C38A C39A . . . . -176.0(8) ?
C42A C37A C38A C39A . . . . 4.5(8) ?
O3A C37A C38A N9A . . . . 0.4(9) ?
C42A C37A C38A N9A . . . . -179.1(4) ?
O4A N9A C38A C39A . . . . -132.7(11) ?
O5A N9A C38A C39A . . . . 43.2(14) ?
O4A N9A C38A C37A . . . . 50.5(11) ?
O5A N9A C38A C37A . . . . -133.6(12) ?
C37A C38A C39A C40A . . . . -5.6(8) ?
N9A C38A C39A C40A . . . . 177.9(5) ?
C38A C39A C40A C41A . . . . 0.4(7) ?
C38A C39A C40A N10A . . . . -172.1(8) ?
O6A N10A C40A C39A . . . . 4(2) ?
O7A N10A C40A C39A . . . . 173.4(19) ?
O6A N10A C40A C41A . . . . -169(2) ?
O7A N10A C40A C41A . . . . 1(2) ?
C39A C40A C41A C42A . . . . 5.4(7) ?
N10A C40A C41A C42A . . . . 177.9(7) ?
C40A C41A C42A C37A . . . . -6.6(8) ?
C40A C41A C42A N11A . . . . 175.2(5) ?
O3A C37A C42A C41A . . . . -177.6(8) ?
C38A C37A C42A C41A . . . . 1.9(7) ?
O3A C37A C42A N11A . . . . 0.5(9) ?
C38A C37A C42A N11A . . . . -180.0(4) ?
O9A N11A C42A C41A . . . . -153.8(10) ?
O8A N11A C42A C41A . . . . 21.3(13) ?
O9A N11A C42A C37A . . . . 28.0(11) ?
O8A N11A C42A C37A . . . . -156.9(12) ?
O12 N12 C44 C45 . . . . 36.4(3) ?
O11 N12 C44 C45 . . . . -144.4(2) ?
O12 N12 C44 C43 . . . . -138.9(2) ?
O11 N12 C44 C43 . . . . 40.3(3) ?
O10 C43 C44 C45 . . . . -178.6(2) ?
C48 C43 C44 C45 . . . . 0.9(3) ?
O10 C43 C44 N12 . . . . -3.7(3) ?
C48 C43 C44 N12 . . . . 175.77(17) ?
N12 C44 C45 C46 . . . . -176.88(18) ?
C43 C44 C45 C46 . . . . -2.0(3) ?
C44 C45 C46 C47 . . . . 0.9(3) ?
C44 C45 C46 N13 . . . . 178.27(19) ?
O13 N13 C46 C45 . . . . 1.0(3) ?
O14 N13 C46 C45 . . . . -177.9(2) ?
O13 N13 C46 C47 . . . . 178.4(2) ?
O14 N13 C46 C47 . . . . -0.5(3) ?
C45 C46 C47 C48 . . . . 1.3(3) ?
N13 C46 C47 C48 . . . . -176.10(19) ?
C46 C47 C48 C43 . . . . -2.5(3) ?
C46 C47 C48 N14 . . . . 175.21(19) ?
O10 C43 C48 C47 . . . . -179.1(2) ?
C44 C43 C48 C47 . . . . 1.4(3) ?
O10 C43 C48 N14 . . . . 3.2(3) ?
C44 C43 C48 N14 . . . . -176.24(18) ?
O15 N14 C48 C47 . . . . 33.0(3) ?
O16 N14 C48 C47 . . . . -145.0(2) ?
O15 N14 C48 C43 . . . . -149.1(2) ?
O16 N14 C48 C43 . . . . 32.9(3) ?
N17' N17' C52' C51' 2_554 . . . -13(11) ?
C52' N17' C52' C51' 2_554 . . . 14(10) ?
C52' N17' C52' N17' 2_554 . . 2_554 27.3(15) ?
