#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/11/2221134.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_2221134
loop_
_publ_author_name
'Farnum, Gregory A.'
'LaDuca, Robert L.'
_publ_section_title
Bis(perchlorato-κO)tetrakis[1-(2-pyridyl)-4-(4-pyridylmethyl-κN)piperazine]cadmium(II)
_journal_coeditor_code           LH2771
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m274
_journal_paper_doi               10.1107/S1600536809004437
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (Cl O4)2 (C15 H18 N4)4]'
_chemical_formula_moiety         'C60 H72 Cd Cl2 N16 O8'
_chemical_formula_sum            'C60 H72 Cd Cl2 N16 O8'
_chemical_formula_weight         1328.64
_chemical_name_systematic
;
Bis(perchlorato-κO)tetrakis[1-(2-pyridyl)-4-(4-pyridylmethyl-
κN)piperazine]cadmium(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.8740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.958(4)
_cell_length_b                   9.1736(11)
_cell_length_c                   24.153(3)
_cell_measurement_reflns_used    34115
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.46
_cell_volume                     6196.2(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2006)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2007)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker SMART 1K'
_diffrn_measurement_method       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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34115
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.414
_refine_ls_abs_structure_details 'Flack (1983), with 6755 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.041(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         13967
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0406
_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)+(0.0388P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                11273
_reflns_number_total             13967
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2771.cif
_cod_data_source_block           I
_cod_original_cell_volume        6196.4(13)
_cod_original_sg_symbol_Hall     C-2yc
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2221134
_cod_database_fobs_code          2221134
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'
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_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.944502(8) 0.40038(2) 0.851212(10) 0.02197(6) Uani d . 1 . .
Cl Cl2 0.89524(3) 0.08947(10) 0.73405(4) 0.0314(2) Uani d . 1 . .
Cl Cl3 0.98569(3) 0.74096(9) 0.95355(4) 0.0313(2) Uani d . 1 . .
O O1 0.85179(12) 0.0194(5) 0.70850(18) 0.0832(13) Uani d . 1 . .
O O2 0.93073(14) -0.0123(5) 0.7526(2) 0.1008(15) Uani d . 1 . .
O O3 0.91053(10) 0.1719(3) 0.79483(15) 0.0531(8) Uani d . 1 . .
O O4 0.88951(14) 0.1820(5) 0.68378(18) 0.1070(17) Uani d . 1 . .
O O5 0.98435(12) 0.5974(3) 0.93104(17) 0.0626(9) Uani d . 1 . .
O O6 0.97222(13) 0.7354(4) 0.99851(18) 0.0806(12) Uani d . 1 . .
O O7 1.03264(12) 0.7964(4) 0.99005(18) 0.0760(11) Uani d . 1 . .
O O8 0.95294(14) 0.8286(4) 0.89449(17) 0.0869(13) Uani d . 1 . .
N N1 1.01789(10) 0.2833(3) 0.90920(15) 0.0264(7) Uani d . 1 . .
N N2 1.19180(9) 0.1926(3) 1.00871(14) 0.0238(6) Uani d . 1 . .
N N3 1.26147(11) 0.2236(4) 0.98396(16) 0.0420(9) Uani d . 1 . .
N N4 1.27668(11) 0.2627(4) 0.90449(17) 0.0383(8) Uani d . 1 . .
N N5 0.96399(10) 0.5031(3) 0.78326(15) 0.0291(7) Uani d . 1 . .
N N6 1.04588(10) 0.5644(3) 0.66929(15) 0.0271(7) Uani d . 1 . .
N N7 1.13255(12) 0.5004(6) 0.68796(18) 0.0714(14) Uani d . 1 . .
N N8 1.17255(12) 0.5530(3) 0.64101(17) 0.0386(8) Uani d . 1 . .
N N9 0.92928(10) 0.3042(3) 0.92556(14) 0.0250(6) Uani d . 1 . .
N N10 0.83893(10) 0.2041(3) 1.02504(14) 0.0273(7) Uani d . 1 . .
N N11 0.74481(11) 0.2154(4) 0.98869(15) 0.0398(8) Uani d . 1 . .
N N12 0.69473(11) 0.1813(3) 1.02141(15) 0.0331(7) Uani d . 1 . .
N N13 0.86879(10) 0.5004(3) 0.78932(14) 0.0244(6) Uani d . 1 . .
N N14 0.69229(9) 0.5659(3) 0.68151(14) 0.0230(6) Uani d . 1 . .
N N15 0.61776(11) 0.4882(5) 0.69084(16) 0.0579(11) Uani d . 1 . .
N N16 0.59698(12) 0.5186(4) 0.76485(17) 0.0407(8) Uani d . 1 . .
C C1 1.02538(12) 0.1405(4) 0.91269(19) 0.0272(8) Uani d . 1 . .
H H1 0.9985 0.0774 0.8916 0.033 Uiso calc R 1 . .
C C2 1.07003(12) 0.0789(4) 0.94527(19) 0.0281(8) Uani d . 1 . .
H H2 1.0733 -0.0241 0.9463 0.034 Uiso calc R 1 . .
C C3 1.11017(12) 0.1672(4) 0.97649(17) 0.0242(8) Uani d . 1 . .
C C4 1.10261(13) 0.3154(4) 0.9727(2) 0.0397(10) Uani d . 1 . .
H H4 1.1289 0.3807 0.9928 0.048 Uiso calc R 1 . .
C C5 1.05745(16) 0.3683(4) 0.9400(3) 0.0404(12) Uani d . 1 . .
H H5 1.0534 0.4710 0.9388 0.049 Uiso calc R 1 . .
C C6 1.15967(14) 0.1048(4) 1.0152(2) 0.0284(9) Uani d . 1 . .
H H6A 1.1734 0.0965 1.0648 0.034 Uiso calc R 1 . .
H H6B 1.1576 0.0054 0.9976 0.034 Uiso calc R 1 . .
C C7 1.17845(12) 0.1844(5) 0.93855(19) 0.0332(9) Uani d . 1 . .
H H7A 1.1454 0.2213 0.9051 0.040 Uiso calc R 1 . .
H H7B 1.1792 0.0815 0.9269 0.040 Uiso calc R 1 . .
C C8 1.21230(13) 0.2733(5) 0.9328(2) 0.0427(10) Uani d . 1 . .
H H8A 1.2036 0.2631 0.8857 0.051 Uiso calc R 1 . .
H H8B 1.2097 0.3776 0.9407 0.051 Uiso calc R 1 . .
C C9 1.27530(13) 0.2287(5) 1.0534(2) 0.0411(10) Uani d . 1 . .
H H9A 1.2756 0.3312 1.0666 0.049 Uiso calc R 1 . .
H H9B 1.3080 0.1888 1.0860 0.049 Uiso calc R 1 . .
C C10 1.24062(12) 0.1407(4) 1.05854(19) 0.0333(9) Uani d . 1 . .
H H10A 1.2425 0.0366 1.0496 0.040 Uiso calc R 1 . .
H H10B 1.2497 0.1492 1.1059 0.040 Uiso calc R 1 . .
C C11 1.29431(13) 0.2327(4) 0.96979(19) 0.0324(9) Uani d . 1 . .
C C12 1.34343(13) 0.2060(4) 1.0214(2) 0.0336(9) Uani d . 1 . .
H H12 1.3556 0.1870 1.0680 0.040 Uiso calc R 1 . .
C C13 1.37318(14) 0.2085(4) 1.0014(2) 0.0389(10) Uani d . 1 . .
H H13 1.4063 0.1891 1.0346 0.047 Uiso calc R 1 . .
C C14 1.35531(15) 0.2388(4) 0.9344(2) 0.0394(10) Uani d . 1 . .
H H14 1.3756 0.2423 0.9205 0.047 Uiso calc R 1 . .
C C15 1.30730(15) 0.2637(4) 0.8881(2) 0.0390(10) Uani d . 1 . .
H H15 1.2947 0.2830 0.8414 0.047 Uiso calc R 1 . .
C C16 0.97696(19) 0.4129(4) 0.7541(3) 0.0389(12) Uani d . 1 . .
H H16 0.9755 0.3111 0.7597 0.047 Uiso calc R 1 . .
C C17 0.99227(15) 0.4589(4) 0.7163(2) 0.0399(10) Uani d . 1 . .
H H17 1.0012 0.3895 0.6968 0.048 Uiso calc R 1 . .
C C18 0.99468(12) 0.6056(4) 0.70676(19) 0.0290(8) Uani d . 1 . .
C C19 0.98089(12) 0.6997(4) 0.73640(19) 0.0319(8) Uani d . 1 . .
H H19 0.9816 0.8019 0.7309 0.038 Uiso calc R 1 . .
C C20 0.96608(13) 0.6461(4) 0.77395(19) 0.0299(8) Uani d . 1 . .
H H20 0.9570 0.7133 0.7941 0.036 Uiso calc R 1 . .
C C21 1.01122(16) 0.6611(4) 0.6655(2) 0.0376(10) Uani d . 1 . .
H H21A 0.9832 0.6721 0.6164 0.045 Uiso calc R 1 . .
H H21B 1.0258 0.7586 0.6829 0.045 Uiso calc R 1 . .
C C22 1.09188(13) 0.5742(5) 0.73759(19) 0.0397(10) Uani d . 1 . .
H H22A 1.0878 0.5493 0.7736 0.048 Uiso calc R 1 . .
H H22B 1.1042 0.6751 0.7459 0.048 Uiso calc R 1 . .
C C23 1.12757(15) 0.4696(6) 0.7421(2) 0.0624(15) Uani d . 1 . .
H H23A 1.1590 0.4796 0.7878 0.075 Uiso calc R 1 . .
H H23B 1.1165 0.3680 0.7375 0.075 Uiso calc R 1 . .
C C24 1.08643(14) 0.4962(6) 0.6188(2) 0.0492(12) Uani d . 1 . .
H H24A 1.0733 0.3960 0.6086 0.059 Uiso calc R 1 . .
H H24B 1.0911 0.5236 0.5836 0.059 Uiso calc R 1 . .
C C25 1.05150(13) 0.6004(4) 0.61546(18) 0.0335(8) Uani d . 1 . .
H H25A 1.0634 0.7016 0.6220 0.040 Uiso calc R 1 . .
H H25B 1.0201 0.5939 0.5694 0.040 Uiso calc R 1 . .
C C26 1.17465(13) 0.5306(4) 0.6982(2) 0.0368(9) Uani d . 1 . .
C C27 1.21847(15) 0.5353(5) 0.7642(2) 0.0427(10) Uani d . 1 . .
H H27 1.2198 0.5196 0.8042 0.051 Uiso calc R 1 . .
C C28 1.21344(16) 0.5778(5) 0.6498(2) 0.0397(10) Uani d . 1 . .
H H28 1.2119 0.5926 0.6096 0.048 Uiso calc R 1 . .
C C29 1.25750(16) 0.5836(4) 0.7125(2) 0.0404(10) Uani d . 1 . .
H H29 1.2856 0.6011 0.7158 0.049 Uiso calc R 1 . .
C C30 1.25938(15) 0.5628(4) 0.7704(2) 0.0436(11) Uani d . 1 . .
H H30 1.2892 0.5676 0.8150 0.052 Uiso calc R 1 . .
C C31 0.93184(14) 0.1620(4) 0.9388(2) 0.0361(9) Uani d . 1 . .
H H31 0.9449 0.0992 0.9227 0.043 Uiso calc R 1 . .
C C32 0.91637(13) 0.1013(4) 0.9746(2) 0.0345(9) Uani d . 1 . .
H H32 0.9193 -0.0006 0.9832 0.041 Uiso calc R 1 . .
C C33 0.89661(13) 0.1890(4) 0.99785(19) 0.0296(8) Uani d . 1 . .
C C34 0.89430(14) 0.3378(4) 0.98476(19) 0.0324(9) Uani d . 1 . .
H H34 0.8815 0.4031 1.0003 0.039 Uiso calc R 1 . .
C C35 0.91075(17) 0.3890(4) 0.9490(2) 0.0322(11) Uani d . 1 . .
H H35 0.9088 0.4908 0.9405 0.039 Uiso calc R 1 . .
C C36 0.87977(18) 0.1253(5) 1.0372(3) 0.0372(12) Uani d . 1 . .
H H36A 0.8707 0.0222 1.0234 0.045 Uiso calc R 1 . .
H H36B 0.9065 0.1273 1.0873 0.045 Uiso calc R 1 . .
C C37 0.79610(13) 0.1850(5) 0.95317(19) 0.0377(10) Uani d . 1 . .
H H37A 0.7881 0.0801 0.9437 0.045 Uiso calc R 1 . .
H H37B 0.8027 0.2209 0.9210 0.045 Uiso calc R 1 . .
C C38 0.75448(14) 0.2670(5) 0.94099(19) 0.0450(11) Uani d . 1 . .
H H38A 0.7618 0.3726 0.9482 0.054 Uiso calc R 1 . .
H H38B 0.7259 0.2523 0.8927 0.054 Uiso calc R 1 . .
C C39 0.78663(13) 0.2243(5) 1.06098(18) 0.0360(9) Uani d . 1 . .
H H39A 0.7793 0.1786 1.0908 0.043 Uiso calc R 1 . .
H H39B 0.7948 0.3278 1.0747 0.043 Uiso calc R 1 . .
C C40 0.82859(13) 0.1474(4) 1.07100(19) 0.0318(9) Uani d . 1 . .
H H40A 0.8572 0.1594 1.1196 0.038 Uiso calc R 1 . .
H H40B 0.8215 0.0419 1.0622 0.038 Uiso calc R 1 . .
C C41 0.69918(13) 0.2184(4) 0.97106(18) 0.0319(8) Uani d . 1 . .
C C42 0.65933(14) 0.2532(4) 0.90413(19) 0.0353(9) Uani d . 1 . .
H H42 0.6630 0.2824 0.8698 0.042 Uiso calc R 1 . .
C C43 0.65010(15) 0.1735(4) 1.0039(2) 0.0326(10) Uani d . 1 . .
H H43 0.6465 0.1446 1.0384 0.039 Uiso calc R 1 . .
C C44 0.60962(13) 0.2053(4) 0.9389(2) 0.0357(9) Uani d . 1 . .
H H44 0.5789 0.2002 0.9288 0.043 Uiso calc R 1 . .
C C45 0.61478(14) 0.2443(4) 0.8891(2) 0.0399(10) Uani d . 1 . .
H H45 0.5872 0.2655 0.8436 0.048 Uiso calc R 1 . .
C C46 0.85807(13) 0.6415(4) 0.77122(19) 0.0296(8) Uani d . 1 . .
H H46 0.8830 0.7060 0.7823 0.035 Uiso calc R 1 . .
C C47 0.81227(12) 0.6972(4) 0.73715(18) 0.0270(8) Uani d . 1 . .
H H47 0.8064 0.7977 0.7254 0.032 Uiso calc R 1 . .
C C48 0.77520(11) 0.6066(4) 0.72029(16) 0.0232(7) Uani d . 1 . .
C C49 0.78600(11) 0.4604(4) 0.73832(17) 0.0241(7) Uani d . 1 . .
H H49 0.7616 0.3933 0.7273 0.029 Uiso calc R 1 . .
C C50 0.83285(15) 0.4139(4) 0.7726(2) 0.0270(9) Uani d . 1 . .
H H50 0.8397 0.3139 0.7849 0.032 Uiso calc R 1 . .
C C51 0.72491(12) 0.6655(4) 0.6807(2) 0.0257(9) Uani d . 1 . .
H H51A 0.7256 0.7600 0.7012 0.031 Uiso calc R 1 . .
H H51B 0.7125 0.6835 0.6322 0.031 Uiso calc R 1 . .
C C52 0.69999(12) 0.5694(4) 0.74789(18) 0.0335(9) Uani d . 1 . .
H H52A 0.6937 0.6690 0.7565 0.040 Uiso calc R 1 . .
H H52B 0.7337 0.5450 0.7854 0.040 Uiso calc R 1 . .
C C53 0.66746(13) 0.4623(5) 0.7488(2) 0.0479(12) Uani d . 1 . .
H H53A 0.6765 0.3616 0.7461 0.057 Uiso calc R 1 . .
H H53B 0.6714 0.4722 0.7927 0.057 Uiso calc R 1 . .
C C54 0.61010(13) 0.4890(5) 0.62463(19) 0.0429(11) Uani d . 1 . .
H H54A 0.5762 0.5119 0.5871 0.051 Uiso calc R 1 . .
H H54B 0.6173 0.3915 0.6155 0.051 Uiso calc R 1 . .
C C55 0.64248(11) 0.6029(4) 0.62611(17) 0.0276(8) Uani d . 1 . .
H H55A 0.6373 0.6046 0.5811 0.033 Uiso calc R 1 . .
H H55B 0.6349 0.7007 0.6344 0.033 Uiso calc R 1 . .
C C56 0.58360(13) 0.5241(4) 0.6999(2) 0.0349(9) Uani d . 1 . .
C C57 0.53659(14) 0.5609(4) 0.6434(2) 0.0391(10) Uani d . 1 . .
H H57 0.5279 0.5681 0.5979 0.047 Uiso calc R 1 . .
C C58 0.50404(19) 0.5860(5) 0.6558(3) 0.0510(14) Uani d . 1 . .
H H58 0.4721 0.6101 0.6184 0.061 Uiso calc R 1 . .
C C59 0.51660(17) 0.5769(4) 0.7216(3) 0.0517(12) Uani d . 1 . .
H H59 0.4937 0.5914 0.7302 0.062 Uiso calc R 1 . .
C C60 0.56340(17) 0.5462(4) 0.7745(2) 0.0471(11) Uani d . 1 . .
H H60 0.5727 0.5442 0.8204 0.057 Uiso calc R 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'
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'
Cl Cl 0.1484 0.1585 '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'
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
N13 Cd1 N1 . . 175.67(11) ?
N13 Cd1 N5 . . 95.14(10) ?
N1 Cd1 N5 . . 85.84(10) ?
N13 Cd1 N9 . . 86.92(10) ?
N1 Cd1 N9 . . 92.33(10) ?
N5 Cd1 N9 . . 176.34(11) ?
N13 Cd1 O5 . . 96.23(10) ?
N1 Cd1 O5 . . 87.99(11) ?
N5 Cd1 O5 . . 89.26(11) ?
N9 Cd1 O5 . . 87.51(12) ?
N13 Cd1 O3 . . 89.72(10) ?
N1 Cd1 O3 . . 85.96(10) ?
N5 Cd1 O3 . . 102.09(11) ?
N9 Cd1 O3 . . 80.92(10) ?
O5 Cd1 O3 . . 166.69(12) ?
O4 Cl2 O2 . . 108.8(3) ?
O4 Cl2 O1 . . 110.1(2) ?
O2 Cl2 O1 . . 110.7(3) ?
O4 Cl2 O3 . . 109.9(2) ?
O2 Cl2 O3 . . 108.1(2) ?
O1 Cl2 O3 . . 109.27(19) ?
O7 Cl3 O5 . . 109.5(2) ?
O7 Cl3 O6 . . 109.3(2) ?
O5 Cl3 O6 . . 108.1(2) ?
O7 Cl3 O8 . . 110.9(2) ?
O5 Cl3 O8 . . 108.6(2) ?
O6 Cl3 O8 . . 110.5(3) ?
Cl2 O3 Cd1 . . 142.7(2) ?
Cl3 O5 Cd1 . . 152.1(2) ?
C1 N1 C5 . . 115.8(3) ?
C1 N1 Cd1 . . 126.8(2) ?
C5 N1 Cd1 . . 117.3(2) ?
C10 N2 C6 . . 109.0(3) ?
C10 N2 C7 . . 109.9(3) ?
C6 N2 C7 . . 111.3(3) ?
C11 N3 C9 . . 122.5(3) ?
C11 N3 C8 . . 120.1(3) ?
C9 N3 C8 . . 112.1(3) ?
C11 N4 C15 . . 117.7(3) ?
C16 N5 C20 . . 116.7(3) ?
C16 N5 Cd1 . . 117.4(3) ?
C20 N5 Cd1 . . 125.8(2) ?
C21 N6 C22 . . 110.1(3) ?
C21 N6 C25 . . 110.8(3) ?
C22 N6 C25 . . 110.2(3) ?
C26 N7 C23 . . 125.2(3) ?
C26 N7 C24 . . 122.7(3) ?
C23 N7 C24 . . 112.1(3) ?
C28 N8 C26 . . 117.8(4) ?
C31 N9 C35 . . 116.6(3) ?
C31 N9 Cd1 . . 122.7(2) ?
C35 N9 Cd1 . . 120.0(2) ?
C40 N10 C36 . . 109.2(3) ?
C40 N10 C37 . . 108.4(3) ?
C36 N10 C37 . . 111.0(3) ?
C41 N11 C39 . . 120.6(3) ?
C41 N11 C38 . . 121.4(3) ?
C39 N11 C38 . . 112.7(3) ?
C43 N12 C41 . . 117.7(3) ?
C50 N13 C46 . . 116.6(3) ?
C50 N13 Cd1 . . 117.8(2) ?
C46 N13 Cd1 . . 125.5(2) ?
C52 N14 C55 . . 109.5(3) ?
C52 N14 C51 . . 111.6(3) ?
C55 N14 C51 . . 110.5(3) ?
C56 N15 C53 . . 122.4(3) ?
C56 N15 C54 . . 124.7(3) ?
C53 N15 C54 . . 112.6(3) ?
C56 N16 C60 . . 117.7(4) ?
N1 C1 C2 . . 123.6(3) ?
N1 C1 H1 . . 118.2 ?
C2 C1 H1 . . 118.2 ?
C1 C2 C3 . . 120.0(3) ?
C1 C2 H2 . . 120.0 ?
C3 C2 H2 . . 120.0 ?
C4 C3 C2 . . 116.7(3) ?
C4 C3 C6 . . 121.4(3) ?
C2 C3 C6 . . 121.8(3) ?
C5 C4 C3 . . 120.0(3) ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
N1 C5 C4 . . 124.0(4) ?
N1 C5 H5 . . 118.0 ?
C4 C5 H5 . . 118.0 ?
N2 C6 C3 . . 113.3(3) ?
N2 C6 H6A . . 108.9 ?
C3 C6 H6A . . 108.9 ?
N2 C6 H6B . . 108.9 ?
C3 C6 H6B . . 108.9 ?
H6A C6 H6B . . 107.7 ?
N2 C7 C8 . . 110.8(3) ?
N2 C7 H7A . . 109.5 ?
C8 C7 H7A . . 109.5 ?
N2 C7 H7B . . 109.5 ?
C8 C7 H7B . . 109.5 ?
H7A C7 H7B . . 108.1 ?
N3 C8 C7 . . 110.0(3) ?
N3 C8 H8A . . 109.7 ?
C7 C8 H8A . . 109.7 ?
N3 C8 H8B . . 109.7 ?
C7 C8 H8B . . 109.7 ?
H8A C8 H8B . . 108.2 ?
N3 C9 C10 . . 110.5(3) ?
N3 C9 H9A . . 109.6 ?
C10 C9 H9A . . 109.6 ?
N3 C9 H9B . . 109.6 ?
C10 C9 H9B . . 109.6 ?
H9A C9 H9B . . 108.1 ?
N2 C10 C9 . . 110.8(3) ?
N2 C10 H10A . . 109.5 ?
C9 C10 H10A . . 109.5 ?
N2 C10 H10B . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 108.1 ?
N4 C11 N3 . . 116.2(3) ?
N4 C11 C12 . . 122.3(3) ?
N3 C11 C12 . . 121.4(3) ?
C13 C12 C11 . . 117.3(4) ?
C13 C12 H12 . . 121.3 ?
C11 C12 H12 . . 121.3 ?
C14 C13 C12 . . 120.7(4) ?
C14 C13 H13 . . 119.7 ?
C12 C13 H13 . . 119.7 ?
C15 C14 C13 . . 117.8(4) ?
C15 C14 H14 . . 121.1 ?
C13 C14 H14 . . 121.1 ?
N4 C15 C14 . . 124.1(4) ?
N4 C15 H15 . . 117.9 ?
C14 C15 H15 . . 117.9 ?
N5 C16 C17 . . 123.6(4) ?
N5 C16 H16 . . 118.2 ?
C17 C16 H16 . . 118.2 ?
C16 C17 C18 . . 120.0(4) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C17 C18 C19 . . 116.7(3) ?
C17 C18 C21 . . 121.8(3) ?
C19 C18 C21 . . 121.6(3) ?
C20 C19 C18 . . 120.3(3) ?
C20 C19 H19 . . 119.8 ?
C18 C19 H19 . . 119.8 ?
N5 C20 C19 . . 122.7(3) ?
N5 C20 H20 . . 118.7 ?
C19 C20 H20 . . 118.7 ?
N6 C21 C18 . . 112.7(3) ?
N6 C21 H21A . . 109.1 ?
C18 C21 H21A . . 109.1 ?
N6 C21 H21B . . 109.1 ?
C18 C21 H21B . . 109.1 ?
H21A C21 H21B . . 107.8 ?
N6 C22 C23 . . 110.0(3) ?
N6 C22 H22A . . 109.7 ?
C23 C22 H22A . . 109.7 ?
N6 C22 H22B . . 109.7 ?
C23 C22 H22B . . 109.7 ?
H22A C22 H22B . . 108.2 ?
N7 C23 C22 . . 110.5(4) ?
N7 C23 H23A . . 109.6 ?
C22 C23 H23A . . 109.6 ?
N7 C23 H23B . . 109.6 ?
C22 C23 H23B . . 109.6 ?
H23A C23 H23B . . 108.1 ?
N7 C24 C25 . . 110.1(3) ?
N7 C24 H24A . . 109.6 ?
C25 C24 H24A . . 109.6 ?
N7 C24 H24B . . 109.6 ?
C25 C24 H24B . . 109.6 ?
H24A C24 H24B . . 108.2 ?
N6 C25 C24 . . 110.1(3) ?
N6 C25 H25A . . 109.6 ?
C24 C25 H25A . . 109.6 ?
N6 C25 H25B . . 109.6 ?
C24 C25 H25B . . 109.6 ?
H25A C25 H25B . . 108.2 ?
N8 C26 N7 . . 116.9(3) ?
N8 C26 C27 . . 120.6(4) ?
N7 C26 C27 . . 122.5(4) ?
C30 C27 C26 . . 119.2(4) ?
C30 C27 H27 . . 120.4 ?
C26 C27 H27 . . 120.4 ?
N8 C28 C29 . . 124.9(4) ?
N8 C28 H28 . . 117.6 ?
C29 C28 H28 . . 117.6 ?
C28 C29 C30 . . 117.1(4) ?
C28 C29 H29 . . 121.5 ?
C30 C29 H29 . . 121.5 ?
C27 C30 C29 . . 120.4(4) ?
C27 C30 H30 . . 119.8 ?
C29 C30 H30 . . 119.8 ?
N9 C31 C32 . . 123.2(3) ?
N9 C31 H31 . . 118.4 ?
C32 C31 H31 . . 118.4 ?
C33 C32 C31 . . 120.0(4) ?
C33 C32 H32 . . 120.0 ?
C31 C32 H32 . . 120.0 ?
C32 C33 C34 . . 117.0(3) ?
C32 C33 C36 . . 120.8(3) ?
C34 C33 C36 . . 122.2(3) ?
C35 C34 C33 . . 119.2(4) ?
C35 C34 H34 . . 120.4 ?
C33 C34 H34 . . 120.4 ?
N9 C35 C34 . . 124.0(3) ?
N9 C35 H35 . . 118.0 ?
C34 C35 H35 . . 118.0 ?
N10 C36 C33 . . 112.7(3) ?
N10 C36 H36A . . 109.1 ?
C33 C36 H36A . . 109.1 ?
N10 C36 H36B . . 109.1 ?
C33 C36 H36B . . 109.1 ?
H36A C36 H36B . . 107.8 ?
N10 C37 C38 . . 110.6(3) ?
N10 C37 H37A . . 109.5 ?
C38 C37 H37A . . 109.5 ?
N10 C37 H37B . . 109.5 ?
C38 C37 H37B . . 109.5 ?
H37A C37 H37B . . 108.1 ?
N11 C38 C37 . . 109.8(3) ?
N11 C38 H38A . . 109.7 ?
C37 C38 H38A . . 109.7 ?
N11 C38 H38B . . 109.7 ?
C37 C38 H38B . . 109.7 ?
H38A C38 H38B . . 108.2 ?
N11 C39 C40 . . 110.2(3) ?
N11 C39 H39A . . 109.6 ?
C40 C39 H39A . . 109.6 ?
N11 C39 H39B . . 109.6 ?
C40 C39 H39B . . 109.6 ?
H39A C39 H39B . . 108.1 ?
N10 C40 C39 . . 111.9(3) ?
N10 C40 H40A . . 109.2 ?
C39 C40 H40A . . 109.2 ?
N10 C40 H40B . . 109.2 ?
C39 C40 H40B . . 109.2 ?
H40A C40 H40B . . 107.9 ?
N12 C41 N11 . . 116.7(3) ?
N12 C41 C42 . . 121.5(3) ?
N11 C41 C42 . . 121.7(3) ?
C45 C42 C41 . . 118.5(4) ?
C45 C42 H42 . . 120.8 ?
C41 C42 H42 . . 120.8 ?
N12 C43 C44 . . 123.4(4) ?
N12 C43 H43 . . 118.3 ?
C44 C43 H43 . . 118.3 ?
C45 C44 C43 . . 118.2(4) ?
C45 C44 H44 . . 120.9 ?
C43 C44 H44 . . 120.9 ?
C44 C45 C42 . . 120.7(4) ?
C44 C45 H45 . . 119.6 ?
C42 C45 H45 . . 119.6 ?
N13 C46 C47 . . 123.0(3) ?
N13 C46 H46 . . 118.5 ?
C47 C46 H46 . . 118.5 ?
C48 C47 C46 . . 120.0(3) ?
C48 C47 H47 . . 120.0 ?
C46 C47 H47 . . 120.0 ?
C47 C48 C49 . . 117.3(3) ?
C47 C48 C51 . . 120.2(3) ?
C49 C48 C51 . . 122.5(3) ?
C50 C49 C48 . . 119.0(3) ?
C50 C49 H49 . . 120.5 ?
C48 C49 H49 . . 120.5 ?
N13 C50 C49 . . 124.1(3) ?
N13 C50 H50 . . 117.9 ?
C49 C50 H50 . . 117.9 ?
N14 C51 C48 . . 112.8(3) ?
N14 C51 H51A . . 109.0 ?
C48 C51 H51A . . 109.0 ?
N14 C51 H51B . . 109.0 ?
C48 C51 H51B . . 109.0 ?
H51A C51 H51B . . 107.8 ?
N14 C52 C53 . . 110.9(3) ?
N14 C52 H52A . . 109.5 ?
C53 C52 H52A . . 109.5 ?
N14 C52 H52B . . 109.5 ?
C53 C52 H52B . . 109.5 ?
H52A C52 H52B . . 108.0 ?
N15 C53 C52 . . 110.8(3) ?
N15 C53 H53A . . 109.5 ?
C52 C53 H53A . . 109.5 ?
N15 C53 H53B . . 109.5 ?
C52 C53 H53B . . 109.5 ?
H53A C53 H53B . . 108.1 ?
N15 C54 C55 . . 109.5(3) ?
N15 C54 H54A . . 109.8 ?
C55 C54 H54A . . 109.8 ?
N15 C54 H54B . . 109.8 ?
C55 C54 H54B . . 109.8 ?
H54A C54 H54B . . 108.2 ?
N14 C55 C54 . . 108.8(3) ?
N14 C55 H55A . . 109.9 ?
C54 C55 H55A . . 109.9 ?
N14 C55 H55B . . 109.9 ?
C54 C55 H55B . . 109.9 ?
H55A C55 H55B . . 108.3 ?
N16 C56 N15 . . 116.7(3) ?
N16 C56 C57 . . 121.8(4) ?
N15 C56 C57 . . 121.5(4) ?
C58 C57 C56 . . 118.1(4) ?
C58 C57 H57 . . 120.9 ?
C56 C57 H57 . . 120.9 ?
C57 C58 C59 . . 121.1(5) ?
C57 C58 H58 . . 119.5 ?
C59 C58 H58 . . 119.5 ?
C60 C59 C58 . . 117.6(4) ?
C60 C59 H59 . . 121.2 ?
C58 C59 H59 . . 121.2 ?
N16 C60 C59 . . 123.6(4) ?
N16 C60 H60 . . 118.2 ?
C59 C60 H60 . . 118.2 ?
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
Cd1 N13 . 2.310(3) ?
Cd1 N1 . 2.320(3) ?
Cd1 N5 . 2.321(3) ?
Cd1 N9 . 2.331(3) ?
Cd1 O5 . 2.388(3) ?
Cd1 O3 . 2.391(3) ?
Cl2 O4 . 1.394(3) ?
Cl2 O2 . 1.395(3) ?
Cl2 O1 . 1.406(3) ?
Cl2 O3 . 1.439(3) ?
Cl3 O7 . 1.412(3) ?
Cl3 O5 . 1.415(3) ?
Cl3 O6 . 1.420(3) ?
Cl3 O8 . 1.426(3) ?
N1 C1 . 1.329(4) ?
N1 C5 . 1.356(5) ?
N2 C10 . 1.457(4) ?
N2 C6 . 1.465(5) ?
N2 C7 . 1.465(4) ?
N3 C11 . 1.383(4) ?
N3 C9 . 1.442(5) ?
N3 C8 . 1.463(5) ?
N4 C11 . 1.333(5) ?
N4 C15 . 1.346(5) ?
N5 C16 . 1.331(5) ?
N5 C20 . 1.340(4) ?
N6 C21 . 1.459(5) ?
N6 C22 . 1.460(5) ?
N6 C25 . 1.465(4) ?
N7 C26 . 1.366(5) ?
N7 C23 . 1.446(5) ?
N7 C24 . 1.469(5) ?
N8 C28 . 1.332(5) ?
N8 C26 . 1.355(5) ?
N9 C31 . 1.333(5) ?
N9 C35 . 1.336(5) ?
N10 C40 . 1.454(4) ?
N10 C36 . 1.464(5) ?
N10 C37 . 1.472(4) ?
N11 C41 . 1.383(4) ?
N11 C39 . 1.459(5) ?
N11 C38 . 1.461(5) ?
N12 C43 . 1.351(5) ?
N12 C41 . 1.358(4) ?
N13 C50 . 1.327(5) ?
N13 C46 . 1.346(4) ?
N14 C52 . 1.458(4) ?
N14 C55 . 1.463(4) ?
N14 C51 . 1.470(5) ?
N15 C56 . 1.377(5) ?
N15 C53 . 1.455(5) ?
N15 C54 . 1.455(5) ?
N16 C56 . 1.342(5) ?
N16 C60 . 1.350(5) ?
C1 C2 . 1.379(5) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.388(5) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.377(5) ?
C3 C6 . 1.502(5) ?
C4 C5 . 1.362(6) ?
C4 H4 . 0.9500 ?
C5 H5 . 0.9500 ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.510(5) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.522(5) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C12 . 1.412(5) ?
C12 C13 . 1.385(5) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.370(6) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.366(6) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 C17 . 1.371(6) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.377(5) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.380(5) ?
C18 C21 . 1.510(5) ?
C19 C20 . 1.377(5) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C22 C23 . 1.525(6) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 C25 . 1.514(5) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 C27 . 1.399(5) ?
C27 C30 . 1.369(6) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.367(6) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.374(6) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
C31 C32 . 1.383(5) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.380(5) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.392(5) ?
C33 C36 . 1.504(5) ?
C34 C35 . 1.376(6) ?
C34 H34 . 0.9500 ?
C35 H35 . 0.9500 ?
C36 H36A . 0.9900 ?
C36 H36B . 0.9900 ?
C37 C38 . 1.502(5) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
C39 C40 . 1.511(5) ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
C40 H40A . 0.9900 ?
C40 H40B . 0.9900 ?
C41 C42 . 1.398(5) ?
C42 C45 . 1.373(5) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.374(5) ?
C43 H43 . 0.9500 ?
C44 C45 . 1.366(5) ?
C44 H44 . 0.9500 ?
C45 H45 . 0.9500 ?
C46 C47 . 1.386(5) ?
C46 H46 . 0.9500 ?
C47 C48 . 1.379(5) ?
C47 H47 . 0.9500 ?
C48 C49 . 1.391(5) ?
C48 C51 . 1.510(5) ?
C49 C50 . 1.386(5) ?
C49 H49 . 0.9500 ?
C50 H50 . 0.9500 ?
C51 H51A . 0.9900 ?
C51 H51B . 0.9900 ?
C52 C53 . 1.512(5) ?
C52 H52A . 0.9900 ?
C52 H52B . 0.9900 ?
C53 H53A . 0.9900 ?
C53 H53B . 0.9900 ?
C54 C55 . 1.525(5) ?
C54 H54A . 0.9900 ?
C54 H54B . 0.9900 ?
C55 H55A . 0.9900 ?
C55 H55B . 0.9900 ?
C56 C57 . 1.409(5) ?
C57 C58 . 1.359(7) ?
C57 H57 . 0.9500 ?
C58 C59 . 1.374(7) ?
C58 H58 . 0.9500 ?
C59 C60 . 1.371(6) ?
C59 H59 . 0.9500 ?
C60 H60 . 0.9500 ?
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
C29 H29 O1 3 0.95 2.54 3.406(6) 152.1
C54 H54A O7 4_464 0.99 2.57 3.348(5) 135.2
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
O4 Cl2 O3 Cd1 . . . . -17.1(4) ?
O1 Cl2 O3 Cd1 . . . . -137.9(3) ?
N13 Cd1 O3 Cl2 . . . . 87.4(3) ?
N1 Cd1 O3 Cl2 . . . . -92.7(3) ?
N5 Cd1 O3 Cl2 . . . . -7.8(3) ?
N9 Cd1 O3 Cl2 . . . . 174.3(3) ?
O5 Cd1 O3 Cl2 . . . . -155.8(4) ?
O7 Cl3 O5 Cd1 . . . . -149.1(5) ?
O6 Cl3 O5 Cd1 . . . . 92.0(5) ?
O8 Cl3 O5 Cd1 . . . . -27.9(6) ?
N13 Cd1 O5 Cl3 . . . . -11.3(5) ?
N1 Cd1 O5 Cl3 . . . . 169.6(5) ?
N5 Cd1 O5 Cl3 . . . . 83.7(5) ?
N9 Cd1 O5 Cl3 . . . . -98.0(5) ?
O3 Cd1 O5 Cl3 . . . . -127.5(5) ?
N5 Cd1 N1 C1 . . . . -116.7(3) ?
N9 Cd1 N1 C1 . . . . 66.5(3) ?
O5 Cd1 N1 C1 . . . . 153.9(3) ?
O3 Cd1 N1 C1 . . . . -14.2(3) ?
N5 Cd1 N1 C5 . . . . 59.7(3) ?
N9 Cd1 N1 C5 . . . . -117.1(3) ?
O5 Cd1 N1 C5 . . . . -29.7(3) ?
O3 Cd1 N1 C5 . . . . 162.1(3) ?
N13 Cd1 N5 C16 . . . . -123.3(3) ?
N1 Cd1 N5 C16 . . . . 52.5(3) ?
O5 Cd1 N5 C16 . . . . 140.5(3) ?
O3 Cd1 N5 C16 . . . . -32.5(3) ?
N13 Cd1 N5 C20 . . . . 60.9(3) ?
N1 Cd1 N5 C20 . . . . -123.4(3) ?
O5 Cd1 N5 C20 . . . . -35.3(3) ?
O3 Cd1 N5 C20 . . . . 151.7(3) ?
N13 Cd1 N9 C31 . . . . 123.1(3) ?
N1 Cd1 N9 C31 . . . . -52.6(3) ?
O5 Cd1 N9 C31 . . . . -140.5(3) ?
O3 Cd1 N9 C31 . . . . 32.9(3) ?
N13 Cd1 N9 C35 . . . . -47.1(3) ?
N1 Cd1 N9 C35 . . . . 137.1(3) ?
O5 Cd1 N9 C35 . . . . 49.3(3) ?
O3 Cd1 N9 C35 . . . . -137.3(3) ?
N5 Cd1 N13 C50 . . . . 134.0(3) ?
N9 Cd1 N13 C50 . . . . -49.1(3) ?
O5 Cd1 N13 C50 . . . . -136.2(3) ?
O3 Cd1 N13 C50 . . . . 31.9(3) ?
N5 Cd1 N13 C46 . . . . -49.2(3) ?
N9 Cd1 N13 C46 . . . . 127.7(3) ?
O5 Cd1 N13 C46 . . . . 40.6(3) ?
O3 Cd1 N13 C46 . . . . -151.3(3) ?
C5 N1 C1 C2 . . . . 0.1(6) ?
Cd1 N1 C1 C2 . . . . 176.5(3) ?
N1 C1 C2 C3 . . . . -0.2(6) ?
C1 C2 C3 C4 . . . . -0.2(5) ?
C1 C2 C3 C6 . . . . 177.3(3) ?
C2 C3 C4 C5 . . . . 0.6(6) ?
C6 C3 C4 C5 . . . . -176.8(4) ?
C1 N1 C5 C4 . . . . 0.4(7) ?
Cd1 N1 C5 C4 . . . . -176.4(4) ?
C3 C4 C5 N1 . . . . -0.8(7) ?
C10 N2 C6 C3 . . . . 168.5(3) ?
C7 N2 C6 C3 . . . . -70.1(4) ?
C4 C3 C6 N2 . . . . -36.9(5) ?
C2 C3 C6 N2 . . . . 145.8(3) ?
C10 N2 C7 C8 . . . . -58.2(4) ?
C6 N2 C7 C8 . . . . -179.1(3) ?
C11 N3 C8 C7 . . . . 148.9(4) ?
C9 N3 C8 C7 . . . . -56.2(5) ?
N2 C7 C8 N3 . . . . 56.9(4) ?
C11 N3 C9 C10 . . . . -150.0(4) ?
C8 N3 C9 C10 . . . . 55.8(5) ?
C6 N2 C10 C9 . . . . 179.8(3) ?
C7 N2 C10 C9 . . . . 57.6(4) ?
N3 C9 C10 N2 . . . . -56.5(4) ?
C15 N4 C11 N3 . . . . -176.1(3) ?
C15 N4 C11 C12 . . . . 1.4(6) ?
C9 N3 C11 N4 . . . . -164.0(4) ?
C8 N3 C11 N4 . . . . -11.8(5) ?
C9 N3 C11 C12 . . . . 18.4(6) ?
C8 N3 C11 C12 . . . . 170.6(4) ?
N4 C11 C12 C13 . . . . -1.4(6) ?
N3 C11 C12 C13 . . . . 176.0(4) ?
C11 C12 C13 C14 . . . . 1.2(6) ?
C12 C13 C14 C15 . . . . -1.1(6) ?
C11 N4 C15 C14 . . . . -1.3(6) ?
C13 C14 C15 N4 . . . . 1.1(6) ?
C20 N5 C16 C17 . . . . 0.5(7) ?
Cd1 N5 C16 C17 . . . . -175.7(4) ?
N5 C16 C17 C18 . . . . -0.3(8) ?
C16 C17 C18 C19 . . . . -0.3(6) ?
C16 C17 C18 C21 . . . . -179.9(4) ?
C17 C18 C19 C20 . . . . 0.6(5) ?
C21 C18 C19 C20 . . . . -179.8(4) ?
C16 N5 C20 C19 . . . . -0.1(5) ?
Cd1 N5 C20 C19 . . . . 175.7(3) ?
C18 C19 C20 N5 . . . . -0.4(6) ?
C22 N6 C21 C18 . . . . -72.6(4) ?
C25 N6 C21 C18 . . . . 165.2(3) ?
C17 C18 C21 N6 . . . . -30.5(5) ?
C19 C18 C21 N6 . . . . 150.0(4) ?
C21 N6 C22 C23 . . . . 178.3(3) ?
C25 N6 C22 C23 . . . . -59.1(4) ?
C26 N7 C23 C22 . . . . 124.2(5) ?
C24 N7 C23 C22 . . . . -55.7(6) ?
N6 C22 C23 N7 . . . . 56.9(5) ?
C26 N7 C24 C25 . . . . -124.0(5) ?
C23 N7 C24 C25 . . . . 55.9(6) ?
C21 N6 C25 C24 . . . . -178.3(3) ?
C22 N6 C25 C24 . . . . 59.5(4) ?
N7 C24 C25 N6 . . . . -57.0(5) ?
C28 N8 C26 N7 . . . . -177.9(4) ?
C28 N8 C26 C27 . . . . 0.7(6) ?
C23 N7 C26 N8 . . . . 178.3(5) ?
C24 N7 C26 N8 . . . . -1.8(7) ?
C23 N7 C26 C27 . . . . -0.3(8) ?
C24 N7 C26 C27 . . . . 179.6(4) ?
N8 C26 C27 C30 . . . . -0.1(6) ?
N7 C26 C27 C30 . . . . 178.5(4) ?
C26 N8 C28 C29 . . . . -0.5(6) ?
N8 C28 C29 C30 . . . . -0.4(6) ?
C26 C27 C30 C29 . . . . -0.9(6) ?
C28 C29 C30 C27 . . . . 1.1(6) ?
C35 N9 C31 C32 . . . . 0.1(6) ?
Cd1 N9 C31 C32 . . . . -170.4(3) ?
N9 C31 C32 C33 . . . . 0.8(6) ?
C31 C32 C33 C34 . . . . -1.4(6) ?
C31 C32 C33 C36 . . . . -179.7(4) ?
C32 C33 C34 C35 . . . . 1.0(6) ?
C36 C33 C34 C35 . . . . 179.4(4) ?
C31 N9 C35 C34 . . . . -0.5(6) ?
Cd1 N9 C35 C34 . . . . 170.3(3) ?
C33 C34 C35 N9 . . . . -0.1(6) ?
C40 N10 C36 C33 . . . . -173.2(3) ?
C37 N10 C36 C33 . . . . 67.4(4) ?
C32 C33 C36 N10 . . . . -148.3(4) ?
C34 C33 C36 N10 . . . . 33.4(6) ?
C40 N10 C37 C38 . . . . 60.5(4) ?
C36 N10 C37 C38 . . . . -179.6(3) ?
C41 N11 C38 C37 . . . . -150.2(4) ?
C39 N11 C38 C37 . . . . 55.3(5) ?
N10 C37 C38 N11 . . . . -58.7(4) ?
C41 N11 C39 C40 . . . . 152.0(4) ?
C38 N11 C39 C40 . . . . -53.3(4) ?
C36 N10 C40 C39 . . . . -180.0(3) ?
C37 N10 C40 C39 . . . . -59.0(4) ?
N11 C39 C40 N10 . . . . 55.6(4) ?
C43 N12 C41 N11 . . . . -175.4(3) ?
C43 N12 C41 C42 . . . . 2.6(5) ?
C39 N11 C41 N12 . . . . -21.3(5) ?
C38 N11 C41 N12 . . . . -173.8(4) ?
C39 N11 C41 C42 . . . . 160.7(4) ?
C38 N11 C41 C42 . . . . 8.3(6) ?
N12 C41 C42 C45 . . . . -2.3(6) ?
N11 C41 C42 C45 . . . . 175.6(4) ?
C41 N12 C43 C44 . . . . -2.0(6) ?
N12 C43 C44 C45 . . . . 1.1(6) ?
C43 C44 C45 C42 . . . . -0.8(6) ?
C41 C42 C45 C44 . . . . 1.4(6) ?
C50 N13 C46 C47 . . . . 0.3(5) ?
Cd1 N13 C46 C47 . . . . -176.5(3) ?
N13 C46 C47 C48 . . . . 0.0(5) ?
C46 C47 C48 C49 . . . . -0.6(5) ?
C46 C47 C48 C51 . . . . -177.6(3) ?
C47 C48 C49 C50 . . . . 0.8(5) ?
C51 C48 C49 C50 . . . . 177.8(4) ?
C46 N13 C50 C49 . . . . 0.0(6) ?
Cd1 N13 C50 C49 . . . . 177.0(3) ?
C48 C49 C50 N13 . . . . -0.5(6) ?
C52 N14 C51 C48 . . . . 76.1(4) ?
C55 N14 C51 C48 . . . . -161.9(3) ?
C47 C48 C51 N14 . . . . -166.4(3) ?
C49 C48 C51 N14 . . . . 16.7(5) ?
C55 N14 C52 C53 . . . . 59.5(4) ?
C51 N14 C52 C53 . . . . -177.9(3) ?
C56 N15 C53 C52 . . . . -119.4(4) ?
C54 N15 C53 C52 . . . . 53.7(5) ?
N14 C52 C53 N15 . . . . -54.6(5) ?
C56 N15 C54 C55 . . . . 116.4(4) ?
C53 N15 C54 C55 . . . . -56.5(5) ?
C52 N14 C55 C54 . . . . -61.8(4) ?
C51 N14 C55 C54 . . . . 174.9(3) ?
N15 C54 C55 N14 . . . . 60.0(4) ?
C60 N16 C56 N15 . . . . -176.7(4) ?
C60 N16 C56 C57 . . . . 1.6(6) ?
C53 N15 C56 N16 . . . . -7.2(6) ?
C54 N15 C56 N16 . . . . -179.5(4) ?
C53 N15 C56 C57 . . . . 174.5(4) ?
C54 N15 C56 C57 . . . . 2.2(7) ?
N16 C56 C57 C58 . . . . -2.4(6) ?
N15 C56 C57 C58 . . . . 175.8(4) ?
C56 C57 C58 C59 . . . . 0.5(6) ?
C57 C58 C59 C60 . . . . 2.0(6) ?
C56 N16 C60 C59 . . . . 1.1(6) ?
C58 C59 C60 N16 . . . . -2.9(6) ?
