#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/04/2230460.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_2230460
loop_
_publ_author_name
'Wu, Huilu'
'Liu, Bin'
'Kou, Fan'
'Jia, Fei'
'Kong, Jin'
_publ_section_title
;
 Bis[1,3-bis(1-ethyl-1H-benzimidazol-2-yl)-2-oxapropane]cadmium(II)
 dipicrate dimethylformamide disolvate
;
_journal_coeditor_code           RN2085
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m768
_journal_paper_doi               10.1107/S1600536811018228
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cd (C20 H22 N4 O)2] (C6 H2 N3 O7)2, 2C3 H7 N O'
_chemical_formula_moiety
'C40 H44 Cd1 N8 O2 2+, 2(C6 H2 N3 O7-), 2C3 H7 N O'
_chemical_formula_sum            'C58 H62 Cd N16 O18'
_chemical_formula_weight         1383.65
_chemical_name_systematic
;
Bis[1,3-bis(1-ethyl-1H-benzimidazol-2-yl)-2-oxapropane]cadmium(II)
dipicrate dimethylformamide disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.2870(10)
_cell_angle_beta                 107.9690(10)
_cell_angle_gamma                95.5260(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1182(3)
_cell_length_b                   14.3444(3)
_cell_length_c                   16.0971(4)
_cell_measurement_reflns_used    7749
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.16
_cell_volume                     3034.05(12)
_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 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29100
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.9400
_exptl_absorpt_correction_T_min  0.8665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.581
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         13317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0284
_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)+(0.0418P)²+2.0842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                11890
_reflns_number_total             13317
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rn2085.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C58 H62 Cd1 N16 O18'
_cod_database_code               2230460
_cod_database_fobs_code          2230460
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Cd Cd 0.192877(10) 0.283327(9) 0.485889(9) 0.01474(5) Uani d . 1 1 . .
O O1 0.06337(11) 0.32544(9) 0.35219(9) 0.0228(3) Uani d . 1 1 . .
O O2 0.29101(10) 0.27697(10) 0.64582(9) 0.0206(3) Uani d . 1 1 . .
N N1 0.14498(12) 0.42841(11) 0.51244(10) 0.0167(3) Uani d . 1 1 . .
N N5 0.10987(12) 0.18992(11) 0.54874(11) 0.0172(3) Uani d . 1 1 . .
N N3 0.17957(12) 0.19067(11) 0.35573(10) 0.0169(3) Uani d . 1 1 . .
N N6 0.07496(13) 0.12902(12) 0.65733(11) 0.0198(3) Uani d . 1 1 . .
N N13 0.19867(13) 0.42562(14) 0.16615(12) 0.0269(4) Uani d . 1 1 . .
N N4 0.12475(13) 0.13808(12) 0.20952(11) 0.0204(3) Uani d . 1 1 . .
O O14 0.20300(12) 0.46536(12) 0.24164(10) 0.0323(4) Uani d . 1 1 . .
N N8 0.52146(12) 0.35124(12) 0.60364(11) 0.0196(3) Uani d . 1 1 . .
O O13 0.21802(14) 0.34418(12) 0.15124(12) 0.0383(4) Uani d . 1 1 . .
N N2 0.09934(12) 0.56535(11) 0.47420(11) 0.0179(3) Uani d . 1 1 . .
C C17 0.05792(16) 0.63423(14) 0.41886(14) 0.0212(4) Uani d . 1 1 . .
H H17A 0.0304 0.6812 0.4529 0.025 Uiso calc R 1 1 . .
H H17B 0.0019 0.6004 0.3658 0.025 Uiso calc R 1 1 . .
C C2 0.22514(15) 0.49398(14) 0.67745(13) 0.0208(4) Uani d . 1 1 . .
H H2A 0.2427 0.4357 0.6948 0.025 Uiso calc R 1 1 . .
N N7 0.35983(12) 0.32424(12) 0.52112(11) 0.0185(3) Uani d . 1 1 . .
C C28 0.24788(15) 0.22019(14) 0.69402(13) 0.0205(4) Uani d . 1 1 . .
H H28A 0.2460 0.2593 0.7493 0.025 Uiso calc R 1 1 . .
H H28B 0.2872 0.1680 0.7098 0.025 Uiso calc R 1 1 . .
C C8 0.05114(15) 0.42257(13) 0.35234(13) 0.0183(4) Uani d . 1 1 . .
H H8A -0.0211 0.4291 0.3306 0.022 Uiso calc R 1 1 . .
H H8B 0.0850 0.4500 0.3140 0.022 Uiso calc R 1 1 . .
C C25 -0.10309(16) 0.04850(15) 0.56962(15) 0.0241(4) Uani d . 1 1 . .
H H25A -0.1180 0.0231 0.6162 0.029 Uiso calc R 1 1 . .
C C36 0.41620(15) 0.35206(14) 0.46889(13) 0.0200(4) Uani d . 1 1 . .
C C22 -0.05747(15) 0.12440(14) 0.42964(13) 0.0203(4) Uani d . 1 1 . .
H H22A -0.0422 0.1492 0.3829 0.024 Uiso calc R 1 1 . .
O O10 0.06682(14) 0.61831(13) -0.11392(11) 0.0403(4) Uani d . 1 1 . .
C C12 0.23575(18) 0.00999(16) 0.20566(15) 0.0279(5) Uani d . 1 1 . .
H H12A 0.2110 -0.0131 0.1434 0.034 Uiso calc R 1 1 . .
C C27 0.14365(15) 0.18099(13) 0.63318(12) 0.0174(4) Uani d . 1 1 . .
C C9 0.04463(16) 0.26994(14) 0.26631(13) 0.0223(4) Uani d . 1 1 . .
H H9A 0.0557 0.3111 0.2248 0.027 Uiso calc R 1 1 . .
H H9B -0.0256 0.2367 0.2423 0.027 Uiso calc R 1 1 . .
C C21 0.01217(14) 0.14003(13) 0.51479(13) 0.0175(4) Uani d . 1 1 . .
C C15 0.31005(15) 0.08006(15) 0.39287(14) 0.0226(4) Uani d . 1 1 . .
H H15A 0.3353 0.1034 0.4551 0.027 Uiso calc R 1 1 . .
C C10 0.11672(15) 0.19966(13) 0.27802(12) 0.0178(4) Uani d . 1 1 . .
C C16 0.23325(15) 0.11831(13) 0.33660(13) 0.0181(4) Uani d . 1 1 . .
C C29 0.39802(14) 0.29296(15) 0.67509(13) 0.0205(4) Uani d . 1 1 . .
H H29A 0.4253 0.2338 0.6887 0.025 Uiso calc R 1 1 . .
H H29B 0.4249 0.3432 0.7290 0.025 Uiso calc R 1 1 . .
C C24 -0.17214(16) 0.03415(15) 0.48503(15) 0.0261(4) Uani d . 1 1 . .
H H24A -0.2365 -0.0018 0.4733 0.031 Uiso calc R 1 1 . .
C C11 0.19855(15) 0.08412(14) 0.24534(13) 0.0206(4) Uani d . 1 1 . .
C C31 0.51809(15) 0.36926(14) 0.52038(14) 0.0210(4) Uani d . 1 1 . .
C C1 0.17745(14) 0.49915(13) 0.58885(13) 0.0177(4) Uani d . 1 1 . .
C C6 0.15063(14) 0.58593(14) 0.56497(13) 0.0186(4) Uani d . 1 1 . .
N N14 0.08943(15) 0.71026(14) 0.06366(14) 0.0318(4) Uani d . 1 1 . .
C C7 0.09864(14) 0.47134(13) 0.44684(13) 0.0164(4) Uani d . 1 1 . .
O O12 0.17701(18) 0.38220(15) -0.15725(14) 0.0538(5) Uani d . 1 1 . .
C C23 -0.15003(16) 0.07122(14) 0.41583(14) 0.0238(4) Uani d . 1 1 . .
H H23A -0.1995 0.0596 0.3585 0.029 Uiso calc R 1 1 . .
O O15 0.14505(16) 0.76137(14) 0.13161(14) 0.0516(5) Uani d . 1 1 . .
C C3 0.24581(16) 0.57717(15) 0.73893(14) 0.0254(4) Uani d . 1 1 . .
H H3A 0.2772 0.5756 0.8000 0.030 Uiso calc R 1 1 . .
C C37 0.08652(17) 0.10619(16) 0.74567(14) 0.0254(4) Uani d . 1 1 . .
H H37A 0.1582 0.1226 0.7832 0.031 Uiso calc R 1 1 . .
H H37B 0.0664 0.0369 0.7398 0.031 Uiso calc R 1 1 . .
C C26 -0.01042(15) 0.10222(13) 0.58284(13) 0.0193(4) Uani d . 1 1 . .
C C39 0.61246(15) 0.34820(15) 0.67757(14) 0.0243(4) Uani d . 1 1 . .
H H39A 0.5992 0.3643 0.7345 0.029 Uiso calc R 1 1 . .
H H39B 0.6675 0.3964 0.6775 0.029 Uiso calc R 1 1 . .
O O16 0.01603(16) 0.73527(14) 0.01351(13) 0.0488(5) Uani d . 1 1 . .
C C51 0.14575(15) 0.56758(15) 0.11058(14) 0.0235(4) Uani d . 1 1 . .
H H51A 0.1544 0.5977 0.1695 0.028 Uiso calc R 1 1 . .
C C35 0.38574(17) 0.36385(16) 0.38061(14) 0.0272(4) Uani d . 1 1 . .
H H35A 0.3166 0.3530 0.3453 0.033 Uiso calc R 1 1 . .
C C32 0.59313(16) 0.39831(16) 0.48618(15) 0.0264(4) Uani d . 1 1 . .
H H32A 0.6623 0.4102 0.5215 0.032 Uiso calc R 1 1 . .
C C5 0.17423(16) 0.67040(14) 0.62663(14) 0.0237(4) Uani d . 1 1 . .
H H5A 0.1584 0.7292 0.6094 0.028 Uiso calc R 1 1 . .
O O11 0.03647(18) 0.43433(16) -0.20943(13) 0.0574(6) Uani d . 1 1 . .
C C19 0.06537(17) 0.13018(15) 0.11550(13) 0.0267(4) Uani d . 1 1 . .
H H19A 0.1076 0.1133 0.0783 0.032 Uiso calc R 1 1 . .
H H19B 0.0444 0.1926 0.1050 0.032 Uiso calc R 1 1 . .
C C14 0.34766(17) 0.00645(16) 0.35367(16) 0.0286(5) Uani d . 1 1 . .
H H14A 0.3999 -0.0213 0.3901 0.034 Uiso calc R 1 1 . .
C C38 0.0229(2) 0.16014(18) 0.79053(16) 0.0346(5) Uani d . 1 1 . .
H H38A 0.0323 0.1433 0.8491 0.052 Uiso calc R 1 1 . .
H H38B -0.0483 0.1432 0.7540 0.052 Uiso calc R 1 1 . .
H H38C 0.0434 0.2288 0.7974 0.052 Uiso calc R 1 1 . .
C C34 0.46017(18) 0.39198(18) 0.34663(16) 0.0324(5) Uani d . 1 1 . .
H H34A 0.4418 0.4001 0.2865 0.039 Uiso calc R 1 1 . .
C C47 0.09519(16) 0.57532(16) -0.05170(14) 0.0273(5) Uani d . 1 1 . .
C C33 0.56212(18) 0.40887(17) 0.39857(16) 0.0326(5) Uani d . 1 1 . .
H H33A 0.6111 0.4281 0.3727 0.039 Uiso calc R 1 1 . .
C C13 0.31112(18) -0.02821(16) 0.26226(16) 0.0306(5) Uani d . 1 1 . .
H H13A 0.3386 -0.0793 0.2383 0.037 Uiso calc R 1 1 . .
C C30 0.42526(14) 0.32394(13) 0.59926(13) 0.0182(4) Uani d . 1 1 . .
C C18 0.13702(18) 0.68583(17) 0.38971(16) 0.0315(5) Uani d . 1 1 . .
H H18A 0.1067 0.7306 0.3524 0.047 Uiso calc R 1 1 . .
H H18B 0.1641 0.6395 0.3557 0.047 Uiso calc R 1 1 . .
H H18C 0.1916 0.7209 0.4421 0.047 Uiso calc R 1 1 . .
C C40 0.64495(17) 0.25090(17) 0.67047(16) 0.0304(5) Uani d . 1 1 . .
H H40A 0.7057 0.2510 0.7207 0.046 Uiso calc R 1 1 . .
H H40B 0.6593 0.2354 0.6147 0.046 Uiso calc R 1 1 . .
H H40C 0.5909 0.2032 0.6714 0.046 Uiso calc R 1 1 . .
N N12 0.11204(18) 0.42930(16) -0.14835(14) 0.0380(5) Uani d . 1 1 . .
C C52 0.11053(16) 0.61404(15) 0.04106(14) 0.0248(4) Uani d . 1 1 . .
C C48 0.12439(17) 0.47993(17) -0.05982(14) 0.0280(5) Uani d . 1 1 . .
C C4 0.22181(16) 0.66428(15) 0.71403(14) 0.0260(4) Uani d . 1 1 . .
H H4A 0.2388 0.7201 0.7584 0.031 Uiso calc R 1 1 . .
C C50 0.16865(15) 0.47630(15) 0.09423(14) 0.0235(4) Uani d . 1 1 . .
C C20 -0.02683(18) 0.0556(2) 0.08858(16) 0.0381(6) Uani d . 1 1 . .
H H20A -0.0648 0.0519 0.0257 0.057 Uiso calc R 1 1 . .
H H20B -0.0694 0.0728 0.1246 0.057 Uiso calc R 1 1 . .
H H20C -0.0062 -0.0064 0.0980 0.057 Uiso calc R 1 1 . .
O O3 0.60335(14) 0.85519(12) 0.11334(12) 0.0396(4) Uani d . 1 1 . .
O O6 0.40616(15) 0.46250(12) -0.13643(12) 0.0398(4) Uani d . 1 1 . .
O O4 0.44373(16) 0.79884(15) 0.15928(14) 0.0510(5) Uani d . 1 1 . .
N N10 0.47922(17) 0.51787(14) -0.13474(13) 0.0345(5) Uani d . 1 1 . .
N N11 0.70229(15) 0.81938(16) -0.01224(14) 0.0354(5) Uani d . 1 1 . .
O O9 0.77132(18) 0.8475(3) 0.05314(16) 0.0918(11) Uani d . 1 1 . .
C C42 0.48590(16) 0.71005(15) 0.04803(13) 0.0231(4) Uani d . 1 1 . .
N N9 0.42620(15) 0.72432(14) 0.10673(12) 0.0297(4) Uani d . 1 1 . .
O O5 0.35880(17) 0.66104(15) 0.10079(15) 0.0568(6) Uani d . 1 1 . .
C C43 0.45710(17) 0.62643(15) -0.01328(14) 0.0257(4) Uani d . 1 1 . .
H H43A 0.4016 0.5822 -0.0149 0.031 Uiso calc R 1 1 . .
O O8 0.69775(17) 0.84159(17) -0.08432(16) 0.0599(6) Uani d . 1 1 . .
C C46 0.61808(17) 0.75269(16) -0.01001(15) 0.0274(4) Uani d . 1 1 . .
O O7 0.53003(19) 0.50084(14) -0.18415(14) 0.0545(6) Uani d . 1 1 . .
C C41 0.57210(17) 0.78032(15) 0.05784(14) 0.0261(4) Uani d . 1 1 . .
C C44 0.50875(18) 0.60680(15) -0.07235(14) 0.0267(4) Uani d . 1 1 . .
C C45 0.58954(18) 0.67155(17) -0.07216(15) 0.0304(5) Uani d . 1 1 . .
H H45A 0.6234 0.6591 -0.1143 0.036 Uiso calc R 1 1 . .
O O18 0.40567(15) 0.06023(13) 0.63637(14) 0.0481(5) Uani d . 1 1 . .
N N16 0.43351(16) -0.07840(15) 0.68649(17) 0.0418(5) Uani d . 1 1 . .
C C56 0.42918(18) 0.01539(19) 0.69660(19) 0.0397(6) Uani d . 1 1 . .
H H56A 0.4458 0.0497 0.7555 0.048 Uiso calc R 1 1 . .
C C58 0.4688(3) -0.1241(3) 0.7626(3) 0.0718(10) Uani d . 1 1 . .
H H58A 0.4810 -0.0779 0.8173 0.108 Uiso calc R 1 1 . .
H H58B 0.5316 -0.1482 0.7630 0.108 Uiso calc R 1 1 . .
H H58C 0.4178 -0.1773 0.7591 0.108 Uiso calc R 1 1 . .
C C57 0.4112(2) -0.1361(2) 0.5991(2) 0.0539(8) Uani d . 1 1 . .
H H57A 0.3876 -0.0973 0.5536 0.081 Uiso calc R 1 1 . .
H H57B 0.3588 -0.1899 0.5907 0.081 Uiso calc R 1 1 . .
H H57C 0.4723 -0.1602 0.5941 0.081 Uiso calc R 1 1 . .
O O17 0.82180(15) 0.11818(12) 0.21533(11) 0.0388(4) Uani d . 1 1 . .
N N15 0.71324(15) 0.10569(14) 0.07483(14) 0.0331(4) Uani d . 1 1 . .
C C53 0.74929(18) 0.07703(17) 0.15266(17) 0.0314(5) Uani d . 1 1 . .
H H53A 0.7155 0.0197 0.1597 0.038 Uiso calc R 1 1 . .
C C55 0.7593(2) 0.19250(19) 0.05772(18) 0.0405(6) Uani d . 1 1 . .
H H55A 0.8147 0.2242 0.1111 0.061 Uiso calc R 1 1 . .
H H55B 0.7089 0.2350 0.0420 0.061 Uiso calc R 1 1 . .
H H55C 0.7855 0.1769 0.0085 0.061 Uiso calc R 1 1 . .
C C54 0.6277(2) 0.0506(2) 0.0023(2) 0.0578(9) Uani d . 1 1 . .
H H54A 0.6024 -0.0058 0.0213 0.087 Uiso calc R 1 1 . .
H H54B 0.6491 0.0306 -0.0491 0.087 Uiso calc R 1 1 . .
H H54C 0.5742 0.0899 -0.0141 0.087 Uiso calc R 1 1 . .
C C49 0.16003(16) 0.43299(16) 0.00900(15) 0.0265(4) Uani d . 1 1 . .
H H49A 0.1786 0.3716 -0.0015 0.032 Uiso calc R 1 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 N7 . . 128.27(6) ?
N5 Cd N3 . . 103.76(6) ?
N7 Cd N3 . . 92.90(6) ?
N5 Cd N1 . . 104.47(6) ?
N7 Cd N1 . . 100.89(6) ?
N3 Cd N1 . . 129.81(6) ?
N5 Cd O2 . . 66.35(5) ?
N7 Cd O2 . . 66.30(5) ?
N3 Cd O2 . . 132.15(5) ?
N1 Cd O2 . . 97.19(5) ?
N5 Cd O1 . . 107.57(5) ?
N7 Cd O1 . . 123.92(5) ?
N3 Cd O1 . . 66.55(5) ?
N1 Cd O1 . . 65.74(5) ?
O2 Cd O1 . . 160.61(5) ?
C8 O1 C9 . . 114.53(14) ?
C8 O1 Cd . . 118.48(11) ?
C9 O1 Cd . . 119.17(11) ?
C28 O2 C29 . . 115.00(14) ?
C28 O2 Cd . . 119.89(11) ?
C29 O2 Cd . . 119.70(11) ?
C7 N1 C1 . . 105.45(15) ?
C7 N1 Cd . . 121.79(12) ?
C1 N1 Cd . . 130.56(13) ?
C27 N5 C21 . . 105.84(16) ?
C27 N5 Cd . . 124.02(13) ?
C21 N5 Cd . . 129.72(12) ?
C10 N3 C16 . . 105.45(16) ?
C10 N3 Cd . . 123.70(13) ?
C16 N3 Cd . . 130.80(13) ?
C27 N6 C26 . . 106.92(16) ?
C27 N6 C37 . . 127.10(18) ?
C26 N6 C37 . . 125.97(17) ?
O13 N13 O14 . . 122.40(18) ?
O13 N13 C50 . . 119.10(19) ?
O14 N13 C50 . . 118.50(19) ?
C10 N4 C11 . . 106.97(16) ?
C10 N4 C19 . . 125.83(17) ?
C11 N4 C19 . . 127.20(17) ?
C30 N8 C31 . . 106.87(16) ?
C30 N8 C39 . . 126.30(17) ?
C31 N8 C39 . . 126.23(17) ?
C7 N2 C6 . . 106.96(15) ?
C7 N2 C17 . . 127.17(17) ?
C6 N2 C17 . . 125.82(16) ?
N2 C17 C18 . . 111.60(17) ?
N2 C17 H17A . . 109.3 ?
C18 C17 H17A . . 109.3 ?
N2 C17 H17B . . 109.3 ?
C18 C17 H17B . . 109.3 ?
H17A C17 H17B . . 108.0 ?
C3 C2 C1 . . 117.11(18) ?
C3 C2 H2A . . 121.4 ?
C1 C2 H2A . . 121.4 ?
C30 N7 C36 . . 105.90(16) ?
C30 N7 Cd . . 124.20(13) ?
C36 N7 Cd . . 129.89(13) ?
O2 C28 C27 . . 105.36(15) ?
O2 C28 H28A . . 110.7 ?
C27 C28 H28A . . 110.7 ?
O2 C28 H28B . . 110.7 ?
C27 C28 H28B . . 110.7 ?
H28A C28 H28B . . 108.8 ?
O1 C8 C7 . . 105.29(15) ?
O1 C8 H8A . . 110.7 ?
C7 C8 H8A . . 110.7 ?
O1 C8 H8B . . 110.7 ?
C7 C8 H8B . . 110.7 ?
H8A C8 H8B . . 108.8 ?
C24 C25 C26 . . 116.38(19) ?
C24 C25 H25A . . 121.8 ?
C26 C25 H25A . . 121.8 ?
C35 C36 N7 . . 130.54(19) ?
C35 C36 C31 . . 120.80(19) ?
N7 C36 C31 . . 108.65(17) ?
C23 C22 C21 . . 117.25(18) ?
C23 C22 H22A . . 121.4 ?
C21 C22 H22A . . 121.4 ?
C13 C12 C11 . . 116.1(2) ?
C13 C12 H12A . . 122.0 ?
C11 C12 H12A . . 122.0 ?
N5 C27 N6 . . 112.57(17) ?
N5 C27 C28 . . 123.78(17) ?
N6 C27 C28 . . 123.60(17) ?
O1 C9 C10 . . 106.28(16) ?
O1 C9 H9A . . 110.5 ?
C10 C9 H9A . . 110.5 ?
O1 C9 H9B . . 110.5 ?
C10 C9 H9B . . 110.5 ?
H9A C9 H9B . . 108.7 ?
C22 C21 N5 . . 130.52(17) ?
C22 C21 C26 . . 120.97(18) ?
N5 C21 C26 . . 108.51(17) ?
C14 C15 C16 . . 116.83(19) ?
C14 C15 H15A . . 121.6 ?
C16 C15 H15A . . 121.6 ?
N3 C10 N4 . . 112.74(17) ?
N3 C10 C9 . . 124.17(17) ?
N4 C10 C9 . . 123.09(17) ?
C11 C16 C15 . . 120.64(18) ?
C11 C16 N3 . . 108.97(17) ?
C15 C16 N3 . . 130.39(18) ?
O2 C29 C30 . . 105.17(15) ?
O2 C29 H29A . . 110.7 ?
C30 C29 H29A . . 110.7 ?
O2 C29 H29B . . 110.7 ?
C30 C29 H29B . . 110.7 ?
H29A C29 H29B . . 108.8 ?
C25 C24 C23 . . 121.92(19) ?
C25 C24 H24A . . 119.0 ?
C23 C24 H24A . . 119.0 ?
N4 C11 C12 . . 131.37(19) ?
N4 C11 C16 . . 105.86(17) ?
C12 C11 C16 . . 122.77(19) ?
N8 C31 C32 . . 132.30(19) ?
N8 C31 C36 . . 105.73(17) ?
C32 C31 C36 . . 121.97(19) ?
C2 C1 N1 . . 130.79(18) ?
C2 C1 C6 . . 120.42(18) ?
N1 C1 C6 . . 108.75(17) ?
N2 C6 C5 . . 131.73(18) ?
N2 C6 C1 . . 105.84(16) ?
C5 C6 C1 . . 122.42(18) ?
O15 N14 O16 . . 123.2(2) ?
O15 N14 C52 . . 118.6(2) ?
O16 N14 C52 . . 118.2(2) ?
N1 C7 N2 . . 112.96(17) ?
N1 C7 C8 . . 124.20(17) ?
N2 C7 C8 . . 122.83(16) ?
C22 C23 C24 . . 121.2(2) ?
C22 C23 H23A . . 119.4 ?
C24 C23 H23A . . 119.4 ?
C2 C3 C4 . . 122.0(2) ?
C2 C3 H3A . . 119.0 ?
C4 C3 H3A . . 119.0 ?
N6 C37 C38 . . 111.58(17) ?
N6 C37 H37A . . 109.3 ?
C38 C37 H37A . . 109.3 ?
N6 C37 H37B . . 109.3 ?
C38 C37 H37B . . 109.3 ?
H37A C37 H37B . . 108.0 ?
N6 C26 C25 . . 131.61(18) ?
N6 C26 C21 . . 106.16(17) ?
C25 C26 C21 . . 122.23(19) ?
N8 C39 C40 . . 111.29(17) ?
N8 C39 H39A . . 109.4 ?
C40 C39 H39A . . 109.4 ?
N8 C39 H39B . . 109.4 ?
C40 C39 H39B . . 109.4 ?
H39A C39 H39B . . 108.0 ?
C52 C51 C50 . . 119.5(2) ?
C52 C51 H51A . . 120.2 ?
C50 C51 H51A . . 120.2 ?
C34 C35 C36 . . 117.2(2) ?
C34 C35 H35A . . 121.4 ?
C36 C35 H35A . . 121.4 ?
C33 C32 C31 . . 116.7(2) ?
C33 C32 H32A . . 121.7 ?
C31 C32 H32A . . 121.7 ?
C4 C5 C6 . . 116.45(19) ?
C4 C5 H5A . . 121.8 ?
C6 C5 H5A . . 121.8 ?
N4 C19 C20 . . 111.37(18) ?
N4 C19 H19A . . 109.4 ?
C20 C19 H19A . . 109.4 ?
N4 C19 H19B . . 109.4 ?
C20 C19 H19B . . 109.4 ?
H19A C19 H19B . . 108.0 ?
C15 C14 C13 . . 122.0(2) ?
C15 C14 H14A . . 119.0 ?
C13 C14 H14A . . 119.0 ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C35 C34 C33 . . 121.7(2) ?
C35 C34 H34A . . 119.2 ?
C33 C34 H34A . . 119.2 ?
O10 C47 C52 . . 125.0(2) ?
O10 C47 C48 . . 124.7(2) ?
C52 C47 C48 . . 110.15(18) ?
C32 C33 C34 . . 121.7(2) ?
C32 C33 H33A . . 119.2 ?
C34 C33 H33A . . 119.2 ?
C12 C13 C14 . . 121.7(2) ?
C12 C13 H13A . . 119.2 ?
C14 C13 H13A . . 119.2 ?
N7 C30 N8 . . 112.83(17) ?
N7 C30 C29 . . 124.15(17) ?
N8 C30 C29 . . 122.97(17) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
O12 N12 O11 . . 123.5(2) ?
O12 N12 C48 . . 117.9(2) ?
O11 N12 C48 . . 118.6(2) ?
C51 C52 C47 . . 125.0(2) ?
C51 C52 N14 . . 116.3(2) ?
C47 C52 N14 . . 118.66(19) ?
C49 C48 N12 . . 116.8(2) ?
C49 C48 C47 . . 125.4(2) ?
N12 C48 C47 . . 117.8(2) ?
C5 C4 C3 . . 121.49(19) ?
C5 C4 H4A . . 119.3 ?
C3 C4 H4A . . 119.3 ?
C49 C50 C51 . . 120.80(19) ?
C49 C50 N13 . . 119.9(2) ?
C51 C50 N13 . . 119.26(19) ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O6 N10 O7 . . 123.1(2) ?
O6 N10 C44 . . 119.3(2) ?
O7 N10 C44 . . 117.6(2) ?
O9 N11 O8 . . 123.2(2) ?
O9 N11 C46 . . 119.6(2) ?
O8 N11 C46 . . 117.3(2) ?
C43 C42 N9 . . 115.8(2) ?
C43 C42 C41 . . 123.9(2) ?
N9 C42 C41 . . 120.29(19) ?
O4 N9 O5 . . 122.0(2) ?
O4 N9 C42 . . 119.4(2) ?
O5 N9 C42 . . 118.6(2) ?
C42 C43 C44 . . 120.0(2) ?
C42 C43 H43A . . 120.0 ?
C44 C43 H43A . . 120.0 ?
C45 C46 C41 . . 126.3(2) ?
C45 C46 N11 . . 116.6(2) ?
C41 C46 N11 . . 117.1(2) ?
O3 C41 C42 . . 126.8(2) ?
O3 C41 C46 . . 122.6(2) ?
C42 C41 C46 . . 110.58(19) ?
C43 C44 C45 . . 121.0(2) ?
C43 C44 N10 . . 119.4(2) ?
C45 C44 N10 . . 119.6(2) ?
C46 C45 C44 . . 118.0(2) ?
C46 C45 H45A . . 121.0 ?
C44 C45 H45A . . 121.0 ?
C56 N16 C58 . . 121.2(3) ?
C56 N16 C57 . . 121.2(3) ?
C58 N16 C57 . . 117.4(3) ?
O18 C56 N16 . . 125.3(3) ?
O18 C56 H56A . . 117.3 ?
N16 C56 H56A . . 117.3 ?
N16 C58 H58A . . 109.5 ?
N16 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
N16 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
N16 C57 H57A . . 109.5 ?
N16 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
N16 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C53 N15 C55 . . 121.4(2) ?
C53 N15 C54 . . 122.1(2) ?
C55 N15 C54 . . 116.5(2) ?
O17 C53 N15 . . 125.7(2) ?
O17 C53 H53A . . 117.2 ?
N15 C53 H53A . . 117.2 ?
N15 C55 H55A . . 109.5 ?
N15 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
N15 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
N15 C54 H54A . . 109.5 ?
N15 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
N15 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
C48 C49 C50 . . 119.0(2) ?
C48 C49 H49A . . 120.5 ?
C50 C49 H49A . . 120.5 ?
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 . 2.2387(16) ?
Cd N7 . 2.2439(16) ?
Cd N3 . 2.2578(16) ?
Cd N1 . 2.2725(15) ?
Cd O2 . 2.5390(14) ?
Cd O1 . 2.5494(14) ?
O1 C8 . 1.420(2) ?
O1 C9 . 1.425(2) ?
O2 C28 . 1.419(2) ?
O2 C29 . 1.421(2) ?
N1 C7 . 1.327(2) ?
N1 C1 . 1.398(2) ?
N5 C27 . 1.324(2) ?
N5 C21 . 1.395(2) ?
N3 C10 . 1.324(2) ?
N3 C16 . 1.396(2) ?
N6 C27 . 1.351(3) ?
N6 C26 . 1.387(3) ?
N6 C37 . 1.469(2) ?
N13 O13 . 1.232(3) ?
N13 O14 . 1.246(2) ?
N13 C50 . 1.431(3) ?
N4 C10 . 1.351(2) ?
N4 C11 . 1.389(3) ?
N4 C19 . 1.468(3) ?
N8 C30 . 1.354(2) ?
N8 C31 . 1.389(3) ?
N8 C39 . 1.467(2) ?
N2 C7 . 1.355(2) ?
N2 C6 . 1.389(3) ?
N2 C17 . 1.468(2) ?
C17 C18 . 1.510(3) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C2 C3 . 1.379(3) ?
C2 C1 . 1.393(3) ?
C2 H2A . 0.9500 ?
N7 C30 . 1.312(2) ?
N7 C36 . 1.396(2) ?
C28 C27 . 1.494(3) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C8 C7 . 1.492(3) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C25 C24 . 1.381(3) ?
C25 C26 . 1.392(3) ?
C25 H25A . 0.9500 ?
C36 C35 . 1.392(3) ?
C36 C31 . 1.398(3) ?
C22 C23 . 1.385(3) ?
C22 C21 . 1.390(3) ?
C22 H22A . 0.9500 ?
O10 C47 . 1.234(3) ?
C12 C13 . 1.386(3) ?
C12 C11 . 1.390(3) ?
C12 H12A . 0.9500 ?
C9 C10 . 1.491(3) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C21 C26 . 1.396(3) ?
C15 C14 . 1.385(3) ?
C15 C16 . 1.396(3) ?
C15 H15A . 0.9500 ?
C16 C11 . 1.393(3) ?
C29 C30 . 1.499(3) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C24 C23 . 1.405(3) ?
C24 H24A . 0.9500 ?
C31 C32 . 1.393(3) ?
C1 C6 . 1.407(3) ?
C6 C5 . 1.391(3) ?
N14 O15 . 1.216(3) ?
N14 O16 . 1.222(3) ?
N14 C52 . 1.458(3) ?
O12 N12 . 1.221(3) ?
C23 H23A . 0.9500 ?
C3 C4 . 1.407(3) ?
C3 H3A . 0.9500 ?
C37 C38 . 1.517(3) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C39 C40 . 1.510(3) ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
C51 C52 . 1.371(3) ?
C51 C50 . 1.387(3) ?
C51 H51A . 0.9500 ?
C35 C34 . 1.379(3) ?
C35 H35A . 0.9500 ?
C32 C33 . 1.377(3) ?
C32 H32A . 0.9500 ?
C5 C4 . 1.379(3) ?
C5 H5A . 0.9500 ?
O11 N12 . 1.224(3) ?
C19 C20 . 1.509(3) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C14 C13 . 1.396(3) ?
C14 H14A . 0.9500 ?
C38 H38A . 0.9800 ?
C38 H38B . 0.9800 ?
C38 H38C . 0.9800 ?
C34 C33 . 1.400(3) ?
C34 H34A . 0.9500 ?
C47 C52 . 1.457(3) ?
C47 C48 . 1.466(3) ?
C33 H33A . 0.9500 ?
C13 H13A . 0.9500 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
N12 C48 . 1.454(3) ?
C48 C49 . 1.368(3) ?
C4 H4A . 0.9500 ?
C50 C49 . 1.385(3) ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
O3 C41 . 1.239(3) ?
O6 N10 . 1.230(3) ?
O4 N9 . 1.216(3) ?
N10 O7 . 1.240(3) ?
N10 C44 . 1.442(3) ?
N11 O9 . 1.179(3) ?
N11 O8 . 1.232(3) ?
N11 C46 . 1.465(3) ?
C42 C43 . 1.377(3) ?
C42 N9 . 1.454(3) ?
C42 C41 . 1.456(3) ?
N9 O5 . 1.221(3) ?
C43 C44 . 1.380(3) ?
C43 H43A . 0.9500 ?
C46 C45 . 1.358(3) ?
C46 C41 . 1.461(3) ?
C44 C45 . 1.399(3) ?
C45 H45A . 0.9500 ?
O18 C56 . 1.219(3) ?
N16 C56 . 1.341(3) ?
N16 C58 . 1.449(4) ?
N16 C57 . 1.450(4) ?
C56 H56A . 0.9500 ?
C58 H58A . 0.9800 ?
C58 H58B . 0.9800 ?
C58 H58C . 0.9800 ?
C57 H57A . 0.9800 ?
C57 H57B . 0.9800 ?
C57 H57C . 0.9800 ?
O17 C53 . 1.220(3) ?
N15 C53 . 1.339(3) ?
N15 C55 . 1.450(3) ?
N15 C54 . 1.458(3) ?
C53 H53A . 0.9500 ?
C55 H55A . 0.9800 ?
C55 H55B . 0.9800 ?
C55 H55C . 0.9800 ?
C54 H54A . 0.9800 ?
C54 H54B . 0.9800 ?
C54 H54C . 0.9800 ?
C49 H49A . 0.9500 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_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 C8 . . . . 117.19(13) ?
N7 Cd O1 C8 . . . . -68.08(14) ?
N3 Cd O1 C8 . . . . -145.07(14) ?
N1 Cd O1 C8 . . . . 18.86(12) ?
O2 Cd O1 C8 . . . . 48.8(2) ?
N5 Cd O1 C9 . . . . -95.28(14) ?
N7 Cd O1 C9 . . . . 79.45(15) ?
N3 Cd O1 C9 . . . . 2.46(13) ?
N1 Cd O1 C9 . . . . 166.39(15) ?
O2 Cd O1 C9 . . . . -163.70(14) ?
N5 Cd O2 C28 . . . . 0.26(13) ?
N7 Cd O2 C28 . . . . -158.27(15) ?
N3 Cd O2 C28 . . . . -87.10(14) ?
N1 Cd O2 C28 . . . . 102.95(13) ?
O1 Cd O2 C28 . . . . 75.68(19) ?
N5 Cd O2 C29 . . . . 153.02(14) ?
N7 Cd O2 C29 . . . . -5.51(13) ?
N3 Cd O2 C29 . . . . 65.66(15) ?
N1 Cd O2 C29 . . . . -104.29(13) ?
O1 Cd O2 C29 . . . . -131.56(15) ?
N5 Cd N1 C7 . . . . -119.98(14) ?
N7 Cd N1 C7 . . . . 105.51(15) ?
N3 Cd N1 C7 . . . . 2.36(18) ?
O2 Cd N1 C7 . . . . 172.66(14) ?
O1 Cd N1 C7 . . . . -16.94(13) ?
N5 Cd N1 C1 . . . . 79.47(16) ?
N7 Cd N1 C1 . . . . -55.04(16) ?
N3 Cd N1 C1 . . . . -158.19(14) ?
O2 Cd N1 C1 . . . . 12.11(16) ?
O1 Cd N1 C1 . . . . -177.49(17) ?
N7 Cd N5 C27 . . . . 29.95(18) ?
N3 Cd N5 C27 . . . . 134.99(15) ?
N1 Cd N5 C27 . . . . -86.93(15) ?
O2 Cd N5 C27 . . . . 4.68(14) ?
O1 Cd N5 C27 . . . . -155.63(14) ?
N7 Cd N5 C21 . . . . -158.51(14) ?
N3 Cd N5 C21 . . . . -53.46(16) ?
N1 Cd N5 C21 . . . . 84.61(16) ?
O2 Cd N5 C21 . . . . 176.22(17) ?
O1 Cd N5 C21 . . . . 15.92(17) ?
N5 Cd N3 C10 . . . . 103.11(15) ?
N7 Cd N3 C10 . . . . -126.28(15) ?
N1 Cd N3 C10 . . . . -19.51(18) ?
O2 Cd N3 C10 . . . . 173.51(13) ?
O1 Cd N3 C10 . . . . -0.34(14) ?
N5 Cd N3 C16 . . . . -79.94(16) ?
N7 Cd N3 C16 . . . . 50.67(16) ?
N1 Cd N3 C16 . . . . 157.44(14) ?
O2 Cd N3 C16 . . . . -9.54(19) ?
O1 Cd N3 C16 . . . . 176.61(17) ?
C7 N2 C17 C18 . . . . -93.6(2) ?
C6 N2 C17 C18 . . . . 83.6(2) ?
N5 Cd N7 C30 . . . . -23.64(19) ?
N3 Cd N7 C30 . . . . -133.73(16) ?
N1 Cd N7 C30 . . . . 94.77(16) ?
O2 Cd N7 C30 . . . . 1.63(14) ?
O1 Cd N7 C30 . . . . 162.76(14) ?
N5 Cd N7 C36 . . . . 154.73(15) ?
N3 Cd N7 C36 . . . . 44.64(17) ?
N1 Cd N7 C36 . . . . -86.86(17) ?
O2 Cd N7 C36 . . . . 180.00(18) ?
O1 Cd N7 C36 . . . . -18.87(19) ?
C29 O2 C28 C27 . . . . -157.96(16) ?
Cd O2 C28 C27 . . . . -3.98(19) ?
C9 O1 C8 C7 . . . . -166.01(16) ?
Cd O1 C8 C7 . . . . -17.03(18) ?
C30 N7 C36 C35 . . . . 179.6(2) ?
Cd N7 C36 C35 . . . . 1.0(3) ?
C30 N7 C36 C31 . . . . -0.7(2) ?
Cd N7 C36 C31 . . . . -179.29(13) ?
C21 N5 C27 N6 . . . . -0.2(2) ?
Cd N5 C27 N6 . . . . 173.02(12) ?
C21 N5 C27 C28 . . . . 177.12(17) ?
Cd N5 C27 C28 . . . . -9.6(3) ?
C26 N6 C27 N5 . . . . -0.2(2) ?
C37 N6 C27 N5 . . . . -179.10(18) ?
C26 N6 C27 C28 . . . . -177.54(18) ?
C37 N6 C27 C28 . . . . 3.6(3) ?
O2 C28 C27 N5 . . . . 8.4(3) ?
O2 C28 C27 N6 . . . . -174.57(17) ?
C8 O1 C9 C10 . . . . 145.05(16) ?
Cd O1 C9 C10 . . . . -3.7(2) ?
C23 C22 C21 N5 . . . . -179.95(19) ?
C23 C22 C21 C26 . . . . 0.9(3) ?
C27 N5 C21 C22 . . . . -178.7(2) ?
Cd N5 C21 C22 . . . . 8.6(3) ?
C27 N5 C21 C26 . . . . 0.6(2) ?
Cd N5 C21 C26 . . . . -172.16(12) ?
C16 N3 C10 N4 . . . . 0.5(2) ?
Cd N3 C10 N4 . . . . 178.08(12) ?
C16 N3 C10 C9 . . . . -179.41(18) ?
Cd N3 C10 C9 . . . . -1.8(3) ?
C11 N4 C10 N3 . . . . 0.3(2) ?
C19 N4 C10 N3 . . . . 179.77(18) ?
C11 N4 C10 C9 . . . . -179.85(18) ?
C19 N4 C10 C9 . . . . -0.3(3) ?
O1 C9 C10 N3 . . . . 3.6(3) ?
O1 C9 C10 N4 . . . . -176.22(17) ?
C14 C15 C16 C11 . . . . -1.1(3) ?
C14 C15 C16 N3 . . . . 178.81(19) ?
C10 N3 C16 C11 . . . . -1.0(2) ?
Cd N3 C16 C11 . . . . -178.40(13) ?
C10 N3 C16 C15 . . . . 179.0(2) ?
Cd N3 C16 C15 . . . . 1.6(3) ?
C28 O2 C29 C30 . . . . 161.56(16) ?
Cd O2 C29 C30 . . . . 7.53(19) ?
C26 C25 C24 C23 . . . . 0.4(3) ?
C10 N4 C11 C12 . . . . 178.8(2) ?
C19 N4 C11 C12 . . . . -0.7(4) ?
C10 N4 C11 C16 . . . . -0.9(2) ?
C19 N4 C11 C16 . . . . 179.62(18) ?
C13 C12 C11 N4 . . . . 179.7(2) ?
C13 C12 C11 C16 . . . . -0.7(3) ?
C15 C16 C11 N4 . . . . -178.85(17) ?
N3 C16 C11 N4 . . . . 1.2(2) ?
C15 C16 C11 C12 . . . . 1.5(3) ?
N3 C16 C11 C12 . . . . -178.50(19) ?
C30 N8 C31 C32 . . . . -179.4(2) ?
C39 N8 C31 C32 . . . . -7.9(4) ?
C30 N8 C31 C36 . . . . 0.6(2) ?
C39 N8 C31 C36 . . . . 172.11(18) ?
C35 C36 C31 N8 . . . . 179.79(19) ?
N7 C36 C31 N8 . . . . 0.0(2) ?
C35 C36 C31 C32 . . . . -0.2(3) ?
N7 C36 C31 C32 . . . . -179.98(19) ?
C3 C2 C1 N1 . . . . -178.4(2) ?
C3 C2 C1 C6 . . . . -1.1(3) ?
C7 N1 C1 C2 . . . . 176.0(2) ?
Cd N1 C1 C2 . . . . -21.1(3) ?
C7 N1 C1 C6 . . . . -1.6(2) ?
Cd N1 C1 C6 . . . . 161.36(13) ?
C7 N2 C6 C5 . . . . 179.5(2) ?
C17 N2 C6 C5 . . . . 1.8(3) ?
C7 N2 C6 C1 . . . . -1.2(2) ?
C17 N2 C6 C1 . . . . -178.94(17) ?
C2 C1 C6 N2 . . . . -176.11(17) ?
N1 C1 C6 N2 . . . . 1.7(2) ?
C2 C1 C6 C5 . . . . 3.2(3) ?
N1 C1 C6 C5 . . . . -178.95(18) ?
C1 N1 C7 N2 . . . . 0.8(2) ?
Cd N1 C7 N2 . . . . -163.99(12) ?
C1 N1 C7 C8 . . . . -179.72(17) ?
Cd N1 C7 C8 . . . . 15.5(2) ?
C6 N2 C7 N1 . . . . 0.3(2) ?
C17 N2 C7 N1 . . . . 177.95(17) ?
C6 N2 C7 C8 . . . . -179.20(17) ?
C17 N2 C7 C8 . . . . -1.5(3) ?
O1 C8 C7 N1 . . . . 2.6(2) ?
O1 C8 C7 N2 . . . . -177.99(16) ?
C21 C22 C23 C24 . . . . -0.4(3) ?
C25 C24 C23 C22 . . . . -0.2(3) ?
C1 C2 C3 C4 . . . . -1.1(3) ?
C27 N6 C37 C38 . . . . 108.7(2) ?
C26 N6 C37 C38 . . . . -70.0(3) ?
C27 N6 C26 C25 . . . . 179.9(2) ?
C37 N6 C26 C25 . . . . -1.2(3) ?
C27 N6 C26 C21 . . . . 0.5(2) ?
C37 N6 C26 C21 . . . . 179.45(18) ?
C24 C25 C26 N6 . . . . -179.1(2) ?
C24 C25 C26 C21 . . . . 0.1(3) ?
C22 C21 C26 N6 . . . . 178.65(17) ?
N5 C21 C26 N6 . . . . -0.7(2) ?
C22 C21 C26 C25 . . . . -0.8(3) ?
N5 C21 C26 C25 . . . . 179.90(18) ?
C30 N8 C39 C40 . . . . 84.5(2) ?
C31 N8 C39 C40 . . . . -85.4(2) ?
N7 C36 C35 C34 . . . . -179.7(2) ?
C31 C36 C35 C34 . . . . 0.7(3) ?
N8 C31 C32 C33 . . . . 179.6(2) ?
C36 C31 C32 C33 . . . . -0.3(3) ?
N2 C6 C5 C4 . . . . 176.3(2) ?
C1 C6 C5 C4 . . . . -2.8(3) ?
C10 N4 C19 C20 . . . . -93.3(2) ?
C11 N4 C19 C20 . . . . 86.1(3) ?
C16 C15 C14 C13 . . . . 0.1(3) ?
C36 C35 C34 C33 . . . . -0.5(4) ?
C31 C32 C33 C34 . . . . 0.5(3) ?
C35 C34 C33 C32 . . . . 0.0(4) ?
C11 C12 C13 C14 . . . . -0.4(3) ?
C15 C14 C13 C12 . . . . 0.7(4) ?
C36 N7 C30 N8 . . . . 1.1(2) ?
Cd N7 C30 N8 . . . . 179.81(12) ?
C36 N7 C30 C29 . . . . -176.48(18) ?
Cd N7 C30 C29 . . . . 2.2(3) ?
C31 N8 C30 N7 . . . . -1.1(2) ?
C39 N8 C30 N7 . . . . -172.61(18) ?
C31 N8 C30 C29 . . . . 176.53(18) ?
C39 N8 C30 C29 . . . . 5.0(3) ?
O2 C29 C30 N7 . . . . -6.5(3) ?
O2 C29 C30 N8 . . . . 176.13(17) ?
C50 C51 C52 C47 . . . . -0.6(3) ?
C50 C51 C52 N14 . . . . -179.18(18) ?
O10 C47 C52 C51 . . . . -177.3(2) ?
C48 C47 C52 C51 . . . . -0.9(3) ?
O10 C47 C52 N14 . . . . 1.2(3) ?
C48 C47 C52 N14 . . . . 177.70(18) ?
O15 N14 C52 C51 . . . . 37.3(3) ?
O16 N14 C52 C51 . . . . -142.1(2) ?
O15 N14 C52 C47 . . . . -141.4(2) ?
O16 N14 C52 C47 . . . . 39.2(3) ?
O12 N12 C48 C49 . . . . -40.4(3) ?
O11 N12 C48 C49 . . . . 138.1(2) ?
O12 N12 C48 C47 . . . . 141.3(2) ?
O11 N12 C48 C47 . . . . -40.2(3) ?
O10 C47 C48 C49 . . . . 177.0(2) ?
C52 C47 C48 C49 . . . . 0.6(3) ?
O10 C47 C48 N12 . . . . -4.8(3) ?
C52 C47 C48 N12 . . . . 178.71(19) ?
C6 C5 C4 C3 . . . . 0.6(3) ?
C2 C3 C4 C5 . . . . 1.4(3) ?
C52 C51 C50 C49 . . . . 2.5(3) ?
C52 C51 C50 N13 . . . . -175.68(19) ?
O13 N13 C50 C49 . . . . 1.1(3) ?
O14 N13 C50 C49 . . . . -177.98(19) ?
O13 N13 C50 C51 . . . . 179.30(19) ?
O14 N13 C50 C51 . . . . 0.2(3) ?
C43 C42 N9 O4 . . . . -176.0(2) ?
C41 C42 N9 O4 . . . . 5.9(3) ?
C43 C42 N9 O5 . . . . 3.1(3) ?
C41 C42 N9 O5 . . . . -175.0(2) ?
N9 C42 C43 C44 . . . . 179.53(18) ?
C41 C42 C43 C44 . . . . -2.4(3) ?
O9 N11 C46 C45 . . . . -128.2(3) ?
O8 N11 C46 C45 . . . . 50.1(3) ?
O9 N11 C46 C41 . . . . 52.6(4) ?
O8 N11 C46 C41 . . . . -129.0(2) ?
C43 C42 C41 O3 . . . . -177.7(2) ?
N9 C42 C41 O3 . . . . 0.3(3) ?
C43 C42 C41 C46 . . . . 4.1(3) ?
N9 C42 C41 C46 . . . . -177.99(18) ?
C45 C46 C41 O3 . . . . 178.9(2) ?
N11 C46 C41 O3 . . . . -2.0(3) ?
C45 C46 C41 C42 . . . . -2.7(3) ?
N11 C46 C41 C42 . . . . 176.39(19) ?
C42 C43 C44 C45 . . . . -1.1(3) ?
C42 C43 C44 N10 . . . . 178.50(19) ?
O6 N10 C44 C43 . . . . 2.6(3) ?
O7 N10 C44 C43 . . . . -176.9(2) ?
O6 N10 C44 C45 . . . . -177.8(2) ?
O7 N10 C44 C45 . . . . 2.7(3) ?
C41 C46 C45 C44 . . . . -0.3(4) ?
N11 C46 C45 C44 . . . . -179.4(2) ?
C43 C44 C45 C46 . . . . 2.4(3) ?
N10 C44 C45 C46 . . . . -177.2(2) ?
C58 N16 C56 O18 . . . . 175.8(3) ?
C57 N16 C56 O18 . . . . 1.1(4) ?
C55 N15 C53 O17 . . . . -0.3(4) ?
C54 N15 C53 O17 . . . . 178.2(3) ?
N12 C48 C49 C50 . . . . -176.97(19) ?
C47 C48 C49 C50 . . . . 1.2(3) ?
C51 C50 C49 C48 . . . . -2.8(3) ?
N13 C50 C49 C48 . . . . 175.39(19) ?
