#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/05/2230537.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_2230537
loop_
_publ_author_name
'Yuan, Jing-Kun'
'Bai, Ying'
'Kou, Fan'
'Jia, Fei'
'Wu, Hui-Lu'
_publ_section_title
;
 Bis[N,N-bis(1-allyl-1H-benzimidazol-2-ylmethyl-κN³)benzylamine-κN]cadmium
 dipicrate
;
_journal_coeditor_code           XU5213
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m800
_journal_page_last               m801
_journal_paper_doi               10.1107/S1600536811019180
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C29 H29 N5)2] (C6 H2 N3 O7)2'
_chemical_formula_moiety         'C58 H58 Cd N10, 2(C6 H2 N3 O7)'
_chemical_formula_sum            'C70 H62 Cd N16 O14'
_chemical_formula_weight         1463.76
_chemical_name_systematic
;
Bis[N,N-bis(1-allyl-1H-benzimidazol-2-
ylmethyl-κN³)benzylamine-κN]cadmium dipicrate
;
_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                90.595(3)
_cell_angle_beta                 110.890(3)
_cell_angle_gamma                106.325(3)
_cell_formula_units_Z            2
_cell_length_a                   13.903(4)
_cell_length_b                   14.146(4)
_cell_length_c                   19.330(5)
_cell_measurement_reflns_used    5513
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.54
_cell_measurement_theta_min      2.25
_cell_volume                     3382.5(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20103
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.537
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         11730
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0601P)²+1.9501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                8930
_reflns_number_total             11730
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5213.cif
_cod_data_source_block           I
_cod_database_code               2230537
_cod_database_fobs_code          2230537
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 Cd1 0.45078(2) 0.30077(2) 0.244601(15) 0.04046(11) Uani d . 1 1 . .
N N7 0.3168(2) 0.1770(2) 0.28772(16) 0.0388(7) Uani d . 1 1 . .
N N8 0.3115(2) 0.3964(2) 0.39291(17) 0.0412(7) Uani d . 1 1 . .
N N9 0.4218(2) 0.3794(2) 0.33711(16) 0.0378(7) Uani d . 1 1 . .
N N10 0.5239(3) 0.0499(2) 0.35712(17) 0.0430(7) Uani d U 1 1 . .
N N11 0.5293(3) 0.1843(2) 0.29740(17) 0.0439(8) Uani d . 1 1 . .
N N12 0.3534(2) 0.4120(2) 0.15000(17) 0.0415(7) Uani d . 1 1 . .
N N13 0.3660(3) 0.2227(2) 0.12293(17) 0.0464(8) Uani d . 1 1 . .
N N14 0.2367(3) 0.1915(3) 0.00994(18) 0.0521(9) Uani d . 1 1 . .
N N15 0.5770(3) 0.4316(2) 0.23197(18) 0.0441(8) Uani d . 1 1 . .
N N16 0.6319(3) 0.5630(2) 0.17875(18) 0.0457(8) Uani d . 1 1 . .
C C1 -0.0145(6) -0.1181(5) 0.2642(3) 0.092(2) Uani d . 1 1 . .
H H1 -0.0707 -0.1646 0.2722 0.111 Uiso calc R 1 1 . .
C C2 -0.0276(4) -0.0311(4) 0.2419(3) 0.0777(15) Uani d . 1 1 . .
H H2 -0.0919 -0.0175 0.2350 0.093 Uiso calc R 1 1 . .
C C3 0.0554(3) 0.0378(3) 0.2297(3) 0.0580(11) Uani d . 1 1 . .
H H3 0.0454 0.0973 0.2135 0.070 Uiso calc R 1 1 . .
C C4 0.1526(3) 0.0213(3) 0.2405(2) 0.0448(9) Uani d . 1 1 . .
C C5 0.1641(5) -0.0689(3) 0.2627(3) 0.0741(15) Uani d . 1 1 . .
H H5 0.2280 -0.0832 0.2694 0.089 Uiso calc R 1 1 . .
C C6 0.0789(6) -0.1397(4) 0.2752(3) 0.091(2) Uani d . 1 1 . .
H H6 0.0866 -0.2001 0.2906 0.109 Uiso calc R 1 1 . .
C C7 0.2409(3) 0.0982(3) 0.2259(2) 0.0475(10) Uani d . 1 1 . .
H H7A 0.2830 0.0639 0.2107 0.057 Uiso calc R 1 1 . .
H H7B 0.2070 0.1301 0.1838 0.057 Uiso calc R 1 1 . .
C C8 0.2604(3) 0.2338(3) 0.3154(2) 0.0439(9) Uani d . 1 1 . .
H H8A 0.2366 0.1994 0.3523 0.053 Uiso calc R 1 1 . .
H H8B 0.1971 0.2381 0.2744 0.053 Uiso calc R 1 1 . .
C C9 0.3336(3) 0.3359(3) 0.3495(2) 0.0375(8) Uani d . 1 1 . .
C C10 0.2226(3) 0.3715(3) 0.4207(2) 0.0495(10) Uani d . 1 1 . .
H H10A 0.2464 0.4103 0.4687 0.059 Uiso calc R 1 1 . .
H H10B 0.2055 0.3020 0.4281 0.059 Uiso calc R 1 1 . .
C C11 0.1240(4) 0.3905(4) 0.3694(3) 0.0688(14) Uani d . 1 1 . .
H H11 0.1304 0.4517 0.3513 0.083 Uiso calc R 1 1 . .
C C12 0.0303(5) 0.3267(6) 0.3487(4) 0.109(2) Uani d . 1 1 . .
H H12A 0.0219 0.2650 0.3661 0.131 Uiso calc R 1 1 . .
H H12B -0.0296 0.3420 0.3163 0.131 Uiso calc R 1 1 . .
C C13 0.3905(3) 0.4872(3) 0.4084(2) 0.0421(9) Uani d . 1 1 . .
C C14 0.4055(3) 0.5761(3) 0.4479(2) 0.0516(10) Uani d . 1 1 . .
H H14 0.3585 0.5828 0.4705 0.062 Uiso calc R 1 1 . .
C C15 0.4937(4) 0.6539(3) 0.4518(2) 0.0550(11) Uani d . 1 1 . .
H H15 0.5063 0.7149 0.4775 0.066 Uiso calc R 1 1 . .
C C16 0.5646(4) 0.6442(3) 0.4184(2) 0.0537(11) Uani d . 1 1 . .
H H16 0.6232 0.6986 0.4222 0.064 Uiso calc R 1 1 . .
C C17 0.5499(3) 0.5553(3) 0.3797(2) 0.0485(10) Uani d . 1 1 . .
H H17 0.5980 0.5486 0.3582 0.058 Uiso calc R 1 1 . .
C C18 0.4606(3) 0.4764(3) 0.3743(2) 0.0401(9) Uani d . 1 1 . .
C C19 0.3867(3) 0.1373(3) 0.3500(2) 0.0403(9) Uani d . 1 1 . .
H H19A 0.3442 0.0745 0.3584 0.048 Uiso calc R 1 1 . .
H H19B 0.4148 0.1832 0.3953 0.048 Uiso calc R 1 1 . .
C C20 0.4787(3) 0.1224(3) 0.3331(2) 0.0386(9) Uani d . 1 1 . .
C C21 0.4891(4) -0.0338(3) 0.3959(3) 0.0593(10) Uani d U 1 1 . .
H H21A 0.4391 -0.0213 0.4166 0.071 Uiso calc R 1 1 . .
H H21B 0.5513 -0.0407 0.4366 0.071 Uiso calc R 1 1 . .
C C22 0.4337(5) -0.1304(4) 0.3412(4) 0.0900(15) Uani d U 1 1 . .
H H22 0.4612 -0.1352 0.3043 0.108 Uiso calc R 1 1 . .
C C24 0.6123(3) 0.0667(3) 0.3361(2) 0.0455(9) Uani d . 1 1 . .
C C25 0.6879(4) 0.0165(4) 0.3465(2) 0.0596(12) Uani d . 1 1 . .
H H25 0.6863 -0.0386 0.3724 0.072 Uiso calc R 1 1 . .
C C26 0.7650(4) 0.0519(4) 0.3170(3) 0.0709(14) Uani d . 1 1 . .
H H26 0.8174 0.0205 0.3231 0.085 Uiso calc R 1 1 . .
C C27 0.7668(4) 0.1347(4) 0.2777(3) 0.0745(15) Uani d . 1 1 . .
H H27 0.8201 0.1564 0.2581 0.089 Uiso calc R 1 1 . .
C C28 0.6917(4) 0.1851(4) 0.2673(3) 0.0614(12) Uani d . 1 1 . .
H H28 0.6929 0.2396 0.2408 0.074 Uiso calc R 1 1 . .
C C29 0.6147(3) 0.1504(3) 0.2982(2) 0.0457(10) Uani d . 1 1 . .
C C30 0.2079(8) 0.7078(7) 0.0681(4) 0.113(3) Uani d . 1 1 . .
H H30 0.1824 0.7573 0.0438 0.135 Uiso calc R 1 1 . .
C C31 0.1424(6) 0.6136(6) 0.0525(3) 0.096(2) Uani d . 1 1 . .
H H31 0.0726 0.5984 0.0170 0.115 Uiso calc R 1 1 . .
C C32 0.1787(4) 0.5390(4) 0.0894(3) 0.0699(14) Uani d . 1 1 . .
H H32 0.1334 0.4738 0.0775 0.084 Uiso calc R 1 1 . .
C C33 0.2816(4) 0.5608(3) 0.1436(2) 0.0531(11) Uani d . 1 1 . .
C C34 0.3468(5) 0.6565(4) 0.1576(4) 0.0915(18) Uani d . 1 1 . .
H H34 0.4165 0.6727 0.1934 0.110 Uiso calc R 1 1 . .
C C35 0.3103(8) 0.7315(5) 0.1186(5) 0.124(3) Uani d . 1 1 . .
H H35 0.3562 0.7963 0.1276 0.148 Uiso calc R 1 1 . .
C C36 0.3225(3) 0.4831(3) 0.1882(2) 0.0470(10) Uani d . 1 1 . .
H H36A 0.3850 0.5172 0.2323 0.056 Uiso calc R 1 1 . .
H H36B 0.2669 0.4453 0.2051 0.056 Uiso calc R 1 1 . .
C C37 0.2606(3) 0.3419(3) 0.0907(2) 0.0473(10) Uani d . 1 1 . .
H H37A 0.2408 0.3735 0.0456 0.057 Uiso calc R 1 1 . .
H H37B 0.1992 0.3232 0.1059 0.057 Uiso calc R 1 1 . .
C C38 0.2883(3) 0.2518(3) 0.0753(2) 0.0448(9) Uani d . 1 1 . .
C C39 0.1432(4) 0.1985(4) -0.0532(2) 0.0641(13) Uani d . 1 1 . .
H H39A 0.1410 0.1643 -0.0978 0.077 Uiso calc R 1 1 . .
H H39B 0.1531 0.2679 -0.0604 0.077 Uiso calc R 1 1 . .
C C40 0.0380(5) 0.1570(4) -0.0455(4) 0.0874(17) Uani d . 1 1 . .
H H40 -0.0229 0.1552 -0.0870 0.105 Uiso calc R 1 1 . .
C C41 0.0210(5) 0.1240(5) 0.0098(4) 0.107(2) Uani d . 1 1 . .
H H41A 0.0787 0.1238 0.0530 0.128 Uiso calc R 1 1 . .
H H41B -0.0495 0.0996 0.0080 0.128 Uiso calc R 1 1 . .
C C42 0.2839(4) 0.1160(3) 0.0158(2) 0.0543(11) Uani d . 1 1 . .
C C43 0.2641(5) 0.0356(4) -0.0339(3) 0.0774(15) Uani d . 1 1 . .
H H43 0.2087 0.0218 -0.0807 0.093 Uiso calc R 1 1 . .
C C44 0.3305(5) -0.0226(4) -0.0106(4) 0.0920(18) Uani d . 1 1 . .
H H44 0.3200 -0.0771 -0.0428 0.110 Uiso calc R 1 1 . .
C C45 0.4128(5) -0.0033(4) 0.0593(3) 0.0839(17) Uani d . 1 1 . .
H H45 0.4564 -0.0446 0.0727 0.101 Uiso calc R 1 1 . .
C C46 0.4312(4) 0.0761(4) 0.1092(3) 0.0664(13) Uani d . 1 1 . .
H H46 0.4856 0.0888 0.1564 0.080 Uiso calc R 1 1 . .
C C47 0.3648(4) 0.1364(3) 0.0860(2) 0.0506(10) Uani d . 1 1 . .
C C48 0.4365(3) 0.4627(3) 0.1209(2) 0.0453(9) Uani d . 1 1 . .
H H48A 0.4232 0.5233 0.1030 0.054 Uiso calc R 1 1 . .
H H48B 0.4310 0.4204 0.0790 0.054 Uiso calc R 1 1 . .
C C49 0.5478(3) 0.4872(3) 0.1787(2) 0.0416(9) Uani d . 1 1 . .
C C50 0.6307(4) 0.6398(3) 0.1282(3) 0.0663(12) Uani d U 1 1 . .
H H50A 0.5643 0.6175 0.0844 0.080 Uiso calc R 1 1 . .
H H50B 0.6905 0.6478 0.1118 0.080 Uiso calc R 1 1 . .
C C51 0.6388(5) 0.7379(4) 0.1622(4) 0.0915(16) Uani d U 1 1 . .
H H51 0.6352 0.7871 0.1307 0.110 Uiso calc R 1 1 . .
C C52 0.6493(7) 0.7619(6) 0.2236(5) 0.142(3) Uani d U 1 1 . .
H H52A 0.6535 0.7163 0.2580 0.170 Uiso calc R 1 1 . .
H H52B 0.6533 0.8264 0.2377 0.170 Uiso calc R 1 1 . .
C C53 0.7238(3) 0.5547(3) 0.2355(2) 0.0491(10) Uani d . 1 1 . .
C C54 0.8320(4) 0.6084(3) 0.2586(3) 0.0617(12) Uani d . 1 1 . .
H H54 0.8559 0.6622 0.2353 0.074 Uiso calc R 1 1 . .
C C55 0.9020(4) 0.5788(4) 0.3172(3) 0.0717(14) Uani d . 1 1 . .
H H55 0.9755 0.6128 0.3337 0.086 Uiso calc R 1 1 . .
C C56 0.8670(4) 0.4994(4) 0.3531(3) 0.0695(14) Uani d . 1 1 . .
H H56 0.9173 0.4825 0.3935 0.083 Uiso calc R 1 1 . .
C C57 0.7597(4) 0.4455(3) 0.3302(2) 0.0588(11) Uani d . 1 1 . .
H H57 0.7361 0.3927 0.3546 0.071 Uiso calc R 1 1 . .
C C58 0.6883(3) 0.4730(3) 0.2694(2) 0.0447(9) Uani d . 1 1 . .
C C23 0.3603(7) -0.1997(6) 0.3398(5) 0.142(3) Uani d U 1 1 . .
H H23A 0.3292 -0.1996 0.3751 0.170 Uiso calc R 1 1 . .
H H23B 0.3343 -0.2539 0.3034 0.170 Uiso calc R 1 1 . .
O O1 0.7855(3) 0.5608(3) 0.0776(2) 0.0854(11) Uani d . 1 1 . .
O O2 0.9959(4) 0.6717(4) 0.1386(4) 0.138(2) Uani d . 1 1 . .
O O3 1.0943(4) 0.6156(3) 0.2283(3) 0.1176(16) Uani d . 1 1 . .
O O4 1.0571(3) 0.2747(3) 0.1729(2) 0.0804(10) Uani d . 1 1 . .
O O5 0.8978(3) 0.1686(3) 0.1459(2) 0.0926(12) Uani d . 1 1 . .
O O6 0.5905(4) 0.2801(5) 0.0524(5) 0.222(3) Uani d U 1 1 . .
O O7 0.5958(3) 0.4218(3) 0.0364(2) 0.1058(14) Uani d U 1 1 . .
N N1 1.0145(4) 0.6059(4) 0.1727(3) 0.0855(14) Uani d . 1 1 . .
N N2 0.9580(4) 0.2541(3) 0.1550(2) 0.0656(10) Uani d . 1 1 . .
N N3 0.6417(4) 0.3631(4) 0.0590(3) 0.0883(14) Uani d U 1 1 . .
C C59 0.8232(4) 0.4936(4) 0.1024(3) 0.0630(13) Uani d . 1 1 . .
C C60 0.9360(4) 0.5060(4) 0.1448(3) 0.0628(12) Uani d . 1 1 . .
C C61 0.9780(4) 0.4297(4) 0.1627(3) 0.0624(12) Uani d . 1 1 . .
H H61 1.0520 0.4426 0.1881 0.075 Uiso calc R 1 1 . .
C C62 0.9115(4) 0.3337(4) 0.1435(2) 0.0550(11) Uani d . 1 1 . .
C C63 0.8012(4) 0.3131(4) 0.1119(2) 0.0597(12) Uani d . 1 1 . .
H H63 0.7563 0.2480 0.1034 0.072 Uiso calc R 1 1 . .
C C64 0.7581(4) 0.3899(4) 0.0931(2) 0.0619(12) Uani d . 1 1 . .
O O8 0.6972(3) 0.0767(3) 0.5319(2) 0.0803(10) Uani d . 1 1 . .
O O9 0.7204(3) -0.1041(3) 0.5219(2) 0.0869(11) Uani d . 1 1 . .
O O10 0.8845(4) -0.1067(3) 0.5786(2) 0.0881(11) Uani d . 1 1 . .
O O11 1.1825(3) 0.1588(3) 0.5937(2) 0.0918(12) Uani d . 1 1 . .
O O12 1.1644(3) 0.3009(3) 0.5607(2) 0.0937(12) Uani d . 1 1 . .
O O13 0.8299(4) 0.3629(4) 0.5237(4) 0.143(2) Uani d . 1 1 . .
O O14 0.6858(4) 0.2479(3) 0.4708(3) 0.1159(17) Uani d . 1 1 . .
N N4 0.8182(4) -0.0629(3) 0.5479(2) 0.0673(11) Uani d . 1 1 . .
N N5 1.1273(3) 0.2139(4) 0.5695(2) 0.0688(11) Uani d . 1 1 . .
N N6 0.7818(4) 0.2757(4) 0.5033(3) 0.0785(13) Uani d . 1 1 . .
C C65 0.7887(4) 0.1034(3) 0.5305(2) 0.0540(11) Uani d . 1 1 . .
C C70 0.8600(4) 0.0415(3) 0.5428(2) 0.0491(10) Uani d . 1 1 . .
C C69 0.9672(4) 0.0775(3) 0.5553(2) 0.0506(10) Uani d . 1 1 . .
H H69 1.0102 0.0356 0.5669 0.061 Uiso calc R 1 1 . .
C C68 1.0116(3) 0.1758(3) 0.5507(2) 0.0517(11) Uani d . 1 1 . .
C C67 0.9492(4) 0.2393(3) 0.5320(2) 0.0556(11) Uani d . 1 1 . .
H H67 0.9796 0.3051 0.5271 0.067 Uiso calc R 1 1 . .
C C66 0.8422(4) 0.2037(3) 0.5211(2) 0.0560(11) Uani d . 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'
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'
H H 0.0000 0.0000 '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
N15 Cd1 N11 . . 109.41(11) ?
N15 Cd1 N9 . . 96.74(11) ?
N11 Cd1 N9 . . 106.65(11) ?
N15 Cd1 N13 . . 100.72(12) ?
N11 Cd1 N13 . . 98.24(11) ?
N9 Cd1 N13 . . 142.69(11) ?
N15 Cd1 N7 . . 166.37(10) ?
N11 Cd1 N7 . . 72.40(10) ?
N9 Cd1 N7 . . 70.12(10) ?
N13 Cd1 N7 . . 92.25(11) ?
N15 Cd1 N12 . . 70.80(11) ?
N11 Cd1 N12 . . 165.10(10) ?
N9 Cd1 N12 . . 87.96(10) ?
N13 Cd1 N12 . . 67.50(10) ?
N7 Cd1 N12 . . 111.11(9) ?
C8 N7 C19 . . 110.5(3) ?
C8 N7 C7 . . 112.3(3) ?
C19 N7 C7 . . 112.1(3) ?
C8 N7 Cd1 . . 107.3(2) ?
C19 N7 Cd1 . . 103.7(2) ?
C7 N7 Cd1 . . 110.5(2) ?
C9 N8 C13 . . 107.1(3) ?
C9 N8 C10 . . 127.6(3) ?
C13 N8 C10 . . 125.3(3) ?
C9 N9 C18 . . 105.7(3) ?
C9 N9 Cd1 . . 116.9(2) ?
C18 N9 Cd1 . . 135.3(2) ?
C20 N10 C24 . . 106.6(3) ?
C20 N10 C21 . . 129.2(3) ?
C24 N10 C21 . . 124.2(3) ?
C20 N11 C29 . . 105.5(3) ?
C20 N11 Cd1 . . 116.1(2) ?
C29 N11 Cd1 . . 138.1(3) ?
C37 N12 C48 . . 110.5(3) ?
C37 N12 C36 . . 113.3(3) ?
C48 N12 C36 . . 112.1(3) ?
C37 N12 Cd1 . . 105.9(2) ?
C48 N12 Cd1 . . 102.6(2) ?
C36 N12 Cd1 . . 111.8(2) ?
C38 N13 C47 . . 105.3(3) ?
C38 N13 Cd1 . . 119.3(3) ?
C47 N13 Cd1 . . 134.7(3) ?
C38 N14 C42 . . 107.1(3) ?
C38 N14 C39 . . 127.1(4) ?
C42 N14 C39 . . 125.6(4) ?
C49 N15 C58 . . 106.2(3) ?
C49 N15 Cd1 . . 119.2(3) ?
C58 N15 Cd1 . . 134.6(3) ?
C49 N16 C53 . . 107.2(3) ?
C49 N16 C50 . . 127.8(4) ?
C53 N16 C50 . . 125.0(4) ?
C2 C1 C6 . . 121.6(6) ?
C2 C1 H1 . . 119.2 ?
C6 C1 H1 . . 119.2 ?
C1 C2 C3 . . 119.3(6) ?
C1 C2 H2 . . 120.3 ?
C3 C2 H2 . . 120.3 ?
C4 C3 C2 . . 122.2(5) ?
C4 C3 H3 . . 118.9 ?
C2 C3 H3 . . 118.9 ?
C3 C4 C5 . . 117.6(4) ?
C3 C4 C7 . . 120.4(4) ?
C5 C4 C7 . . 121.9(4) ?
C4 C5 C6 . . 120.2(5) ?
C4 C5 H5 . . 119.9 ?
C6 C5 H5 . . 119.9 ?
C1 C6 C5 . . 119.1(5) ?
C1 C6 H6 . . 120.5 ?
C5 C6 H6 . . 120.5 ?
N7 C7 C4 . . 117.5(3) ?
N7 C7 H7A . . 107.9 ?
C4 C7 H7A . . 107.9 ?
N7 C7 H7B . . 107.9 ?
C4 C7 H7B . . 107.9 ?
H7A C7 H7B . . 107.2 ?
N7 C8 C9 . . 110.7(3) ?
N7 C8 H8A . . 109.5 ?
C9 C8 H8A . . 109.5 ?
N7 C8 H8B . . 109.5 ?
C9 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.1 ?
N9 C9 N8 . . 112.7(3) ?
N9 C9 C8 . . 124.2(3) ?
N8 C9 C8 . . 123.0(3) ?
N8 C10 C11 . . 112.9(4) ?
N8 C10 H10A . . 109.0 ?
C11 C10 H10A . . 109.0 ?
N8 C10 H10B . . 109.0 ?
C11 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?
C12 C11 C10 . . 123.0(6) ?
C12 C11 H11 . . 118.5 ?
C10 C11 H11 . . 118.5 ?
C11 C12 H12A . . 120.0 ?
C11 C12 H12B . . 120.0 ?
H12A C12 H12B . . 120.0 ?
N8 C13 C14 . . 131.7(4) ?
N8 C13 C18 . . 106.1(3) ?
C14 C13 C18 . . 122.2(4) ?
C15 C14 C13 . . 116.5(4) ?
C15 C14 H14 . . 121.7 ?
C13 C14 H14 . . 121.7 ?
C14 C15 C16 . . 121.9(4) ?
C14 C15 H15 . . 119.0 ?
C16 C15 H15 . . 119.0 ?
C17 C16 C15 . . 121.4(4) ?
C17 C16 H16 . . 119.3 ?
C15 C16 H16 . . 119.3 ?
C16 C17 C18 . . 117.5(4) ?
C16 C17 H17 . . 121.2 ?
C18 C17 H17 . . 121.2 ?
C17 C18 C13 . . 120.4(4) ?
C17 C18 N9 . . 131.1(3) ?
C13 C18 N9 . . 108.5(3) ?
N7 C19 C20 . . 110.9(3) ?
N7 C19 H19A . . 109.5 ?
C20 C19 H19A . . 109.5 ?
N7 C19 H19B . . 109.5 ?
C20 C19 H19B . . 109.5 ?
H19A C19 H19B . . 108.0 ?
N11 C20 N10 . . 113.0(3) ?
N11 C20 C19 . . 122.7(3) ?
N10 C20 C19 . . 124.1(3) ?
N10 C21 C22 . . 110.1(4) ?
N10 C21 H21A . . 109.6 ?
C22 C21 H21A . . 109.6 ?
N10 C21 H21B . . 109.6 ?
C22 C21 H21B . . 109.6 ?
H21A C21 H21B . . 108.2 ?
C23 C22 C21 . . 128.6(8) ?
C23 C22 H22 . . 115.7 ?
C21 C22 H22 . . 115.7 ?
C25 C24 N10 . . 131.6(4) ?
C25 C24 C29 . . 122.3(4) ?
N10 C24 C29 . . 106.2(3) ?
C26 C25 C24 . . 116.8(4) ?
C26 C25 H25 . . 121.6 ?
C24 C25 H25 . . 121.6 ?
C25 C26 C27 . . 121.4(4) ?
C25 C26 H26 . . 119.3 ?
C27 C26 H26 . . 119.3 ?
C28 C27 C26 . . 122.1(4) ?
C28 C27 H27 . . 119.0 ?
C26 C27 H27 . . 119.0 ?
C29 C28 C27 . . 116.7(4) ?
C29 C28 H28 . . 121.6 ?
C27 C28 H28 . . 121.6 ?
C28 C29 N11 . . 130.5(4) ?
C28 C29 C24 . . 120.8(4) ?
N11 C29 C24 . . 108.7(3) ?
C31 C30 C35 . . 120.9(7) ?
C31 C30 H30 . . 119.5 ?
C35 C30 H30 . . 119.5 ?
C30 C31 C32 . . 120.3(6) ?
C30 C31 H31 . . 119.9 ?
C32 C31 H31 . . 119.9 ?
C33 C32 C31 . . 120.6(6) ?
C33 C32 H32 . . 119.7 ?
C31 C32 H32 . . 119.7 ?
C34 C33 C32 . . 117.9(5) ?
C34 C33 C36 . . 119.5(4) ?
C32 C33 C36 . . 122.5(4) ?
C33 C34 C35 . . 121.2(6) ?
C33 C34 H34 . . 119.4 ?
C35 C34 H34 . . 119.4 ?
C30 C35 C34 . . 119.0(7) ?
C30 C35 H35 . . 120.5 ?
C34 C35 H35 . . 120.5 ?
N12 C36 C33 . . 117.1(3) ?
N12 C36 H36A . . 108.0 ?
C33 C36 H36A . . 108.0 ?
N12 C36 H36B . . 108.0 ?
C33 C36 H36B . . 108.0 ?
H36A C36 H36B . . 107.3 ?
N12 C37 C38 . . 110.2(3) ?
N12 C37 H37A . . 109.6 ?
C38 C37 H37A . . 109.6 ?
N12 C37 H37B . . 109.6 ?
C38 C37 H37B . . 109.6 ?
H37A C37 H37B . . 108.1 ?
N13 C38 N14 . . 112.7(4) ?
N13 C38 C37 . . 124.1(4) ?
N14 C38 C37 . . 123.2(4) ?
N14 C39 C40 . . 115.0(4) ?
N14 C39 H39A . . 108.5 ?
C40 C39 H39A . . 108.5 ?
N14 C39 H39B . . 108.5 ?
C40 C39 H39B . . 108.5 ?
H39A C39 H39B . . 107.5 ?
C41 C40 C39 . . 127.8(6) ?
C41 C40 H40 . . 116.1 ?
C39 C40 H40 . . 116.1 ?
C40 C41 H41A . . 120.0 ?
C40 C41 H41B . . 120.0 ?
H41A C41 H41B . . 120.0 ?
C43 C42 C47 . . 122.4(4) ?
C43 C42 N14 . . 131.9(4) ?
C47 C42 N14 . . 105.7(4) ?
C44 C43 C42 . . 116.4(5) ?
C44 C43 H43 . . 121.8 ?
C42 C43 H43 . . 121.8 ?
C43 C44 C45 . . 122.4(5) ?
C43 C44 H44 . . 118.8 ?
C45 C44 H44 . . 118.8 ?
C46 C45 C44 . . 121.1(5) ?
C46 C45 H45 . . 119.5 ?
C44 C45 H45 . . 119.5 ?
C45 C46 C47 . . 117.2(5) ?
C45 C46 H46 . . 121.4 ?
C47 C46 H46 . . 121.4 ?
C42 C47 C46 . . 120.6(4) ?
C42 C47 N13 . . 109.2(4) ?
C46 C47 N13 . . 130.2(4) ?
N12 C48 C49 . . 112.2(3) ?
N12 C48 H48A . . 109.2 ?
C49 C48 H48A . . 109.2 ?
N12 C48 H48B . . 109.2 ?
C49 C48 H48B . . 109.2 ?
H48A C48 H48B . . 107.9 ?
N15 C49 N16 . . 112.3(3) ?
N15 C49 C48 . . 123.4(3) ?
N16 C49 C48 . . 124.1(3) ?
N16 C50 C51 . . 113.9(4) ?
N16 C50 H50A . . 108.8 ?
C51 C50 H50A . . 108.8 ?
N16 C50 H50B . . 108.8 ?
C51 C50 H50B . . 108.8 ?
H50A C50 H50B . . 107.7 ?
C52 C51 C50 . . 128.9(8) ?
C52 C51 H51 . . 115.6 ?
C50 C51 H51 . . 115.6 ?
C51 C52 H52A . . 120.0 ?
C51 C52 H52B . . 120.0 ?
H52A C52 H52B . . 120.0 ?
C54 C53 C58 . . 121.6(4) ?
C54 C53 N16 . . 132.6(4) ?
C58 C53 N16 . . 105.9(3) ?
C55 C54 C53 . . 116.9(5) ?
C55 C54 H54 . . 121.5 ?
C53 C54 H54 . . 121.5 ?
C54 C55 C56 . . 122.0(5) ?
C54 C55 H55 . . 119.0 ?
C56 C55 H55 . . 119.0 ?
C57 C56 C55 . . 121.4(5) ?
C57 C56 H56 . . 119.3 ?
C55 C56 H56 . . 119.3 ?
C56 C57 C58 . . 117.0(4) ?
C56 C57 H57 . . 121.5 ?
C58 C57 H57 . . 121.5 ?
C57 C58 C53 . . 121.0(4) ?
C57 C58 N15 . . 130.6(4) ?
C53 C58 N15 . . 108.5(4) ?
C22 C23 H23A . . 120.0 ?
C22 C23 H23B . . 120.0 ?
H23A C23 H23B . . 120.0 ?
O2 N1 O3 . . 123.9(6) ?
O2 N1 C60 . . 117.5(6) ?
O3 N1 C60 . . 118.6(5) ?
O5 N2 O4 . . 123.1(4) ?
O5 N2 C62 . . 118.7(4) ?
O4 N2 C62 . . 118.2(4) ?
O6 N3 O7 . . 118.3(6) ?
O6 N3 C64 . . 119.1(5) ?
O7 N3 C64 . . 122.5(5) ?
O1 C59 C60 . . 125.3(5) ?
O1 C59 C64 . . 123.8(5) ?
C60 C59 C64 . . 110.9(4) ?
C61 C60 C59 . . 124.2(5) ?
C61 C60 N1 . . 115.0(5) ?
C59 C60 N1 . . 120.8(4) ?
C60 C61 C62 . . 120.1(4) ?
C60 C61 H61 . . 120.0 ?
C62 C61 H61 . . 120.0 ?
C61 C62 C63 . . 120.9(4) ?
C61 C62 N2 . . 119.4(4) ?
C63 C62 N2 . . 119.8(5) ?
C62 C63 C64 . . 119.2(5) ?
C62 C63 H63 . . 120.4 ?
C64 C63 H63 . . 120.4 ?
C63 C64 N3 . . 116.4(5) ?
C63 C64 C59 . . 123.7(4) ?
N3 C64 C59 . . 119.8(4) ?
O9 N4 O10 . . 123.0(5) ?
O9 N4 C70 . . 119.7(5) ?
O10 N4 C70 . . 117.4(4) ?
O11 N5 O12 . . 123.8(4) ?
O11 N5 C68 . . 118.7(4) ?
O12 N5 C68 . . 117.4(5) ?
O14 N6 O13 . . 120.8(5) ?
O14 N6 C66 . . 120.2(5) ?
O13 N6 C66 . . 119.0(5) ?
O8 C65 C66 . . 123.7(4) ?
O8 C65 C70 . . 125.1(4) ?
C66 C65 C70 . . 111.2(4) ?
C69 C70 N4 . . 116.9(4) ?
C69 C70 C65 . . 123.8(4) ?
N4 C70 C65 . . 119.2(4) ?
C70 C69 C68 . . 119.7(4) ?
C70 C69 H69 . . 120.1 ?
C68 C69 H69 . . 120.1 ?
C69 C68 C67 . . 121.4(4) ?
C69 C68 N5 . . 118.7(4) ?
C67 C68 N5 . . 119.9(4) ?
C66 C67 C68 . . 118.9(4) ?
C66 C67 H67 . . 120.6 ?
C68 C67 H67 . . 120.6 ?
C67 C66 C65 . . 124.4(4) ?
C67 C66 N6 . . 115.9(4) ?
C65 C66 N6 . . 119.6(4) ?
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 N7 . 2.556(3) y
Cd1 N9 . 2.307(3) y
Cd1 N11 . 2.281(3) y
Cd1 N12 . 2.673(3) y
Cd1 N13 . 2.319(3) y
Cd1 N15 . 2.248(3) y
N7 C8 . 1.480(5) ?
N7 C19 . 1.482(4) ?
N7 C7 . 1.482(5) ?
N8 C9 . 1.360(5) ?
N8 C13 . 1.382(5) ?
N8 C10 . 1.474(5) ?
N9 C9 . 1.315(4) ?
N9 C18 . 1.406(5) ?
N10 C20 . 1.352(4) ?
N10 C24 . 1.388(5) ?
N10 C21 . 1.467(5) ?
N11 C20 . 1.323(5) ?
N11 C29 . 1.394(5) ?
N12 C37 . 1.471(5) ?
N12 C48 . 1.472(5) ?
N12 C36 . 1.481(5) ?
N13 C38 . 1.316(5) ?
N13 C47 . 1.401(5) ?
N14 C38 . 1.351(5) ?
N14 C42 . 1.389(5) ?
N14 C39 . 1.461(5) ?
N15 C49 . 1.319(5) ?
N15 C58 . 1.394(5) ?
N16 C49 . 1.346(5) ?
N16 C53 . 1.391(5) ?
N16 C50 . 1.468(5) ?
C1 C2 . 1.348(8) ?
C1 C6 . 1.361(9) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.380(7) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.379(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.384(6) ?
C4 C7 . 1.509(6) ?
C5 C6 . 1.417(8) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C9 . 1.494(5) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C10 C11 . 1.475(6) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.278(8) ?
C11 H11 . 0.9300 ?
C12 H12A . 0.9300 ?
C12 H12B . 0.9300 ?
C13 C14 . 1.388(5) ?
C13 C18 . 1.397(5) ?
C14 C15 . 1.376(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.392(6) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.381(6) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.386(5) ?
C17 H17 . 0.9300 ?
C19 C20 . 1.495(5) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C21 C22 . 1.541(7) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C23 . 1.192(8) ?
C22 H22 . 0.9300 ?
C24 C25 . 1.386(5) ?
C24 C29 . 1.398(5) ?
C25 C26 . 1.366(6) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.400(7) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.382(6) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.382(6) ?
C28 H28 . 0.9300 ?
C30 C31 . 1.344(10) ?
C30 C35 . 1.352(10) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.391(7) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.384(6) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.362(7) ?
C33 C36 . 1.516(6) ?
C34 C35 . 1.413(9) ?
C34 H34 . 0.9300 ?
C35 H35 . 0.9300 ?
C36 H36A . 0.9700 ?
C36 H36B . 0.9700 ?
C37 C38 . 1.487(5) ?
C37 H37A . 0.9700 ?
C37 H37B . 0.9700 ?
C39 C40 . 1.478(8) ?
C39 H39A . 0.9700 ?
C39 H39B . 0.9700 ?
C40 C41 . 1.243(8) ?
C40 H40 . 0.9300 ?
C41 H41A . 0.9300 ?
C41 H41B . 0.9300 ?
C42 C43 . 1.380(6) ?
C42 C47 . 1.383(6) ?
C43 C44 . 1.367(7) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.388(8) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.377(7) ?
C45 H45 . 0.9300 ?
C46 C47 . 1.391(6) ?
C46 H46 . 0.9300 ?
C48 C49 . 1.491(5) ?
C48 H48A . 0.9700 ?
C48 H48B . 0.9700 ?
C50 C51 . 1.487(7) ?
C50 H50A . 0.9700 ?
C50 H50B . 0.9700 ?
C51 C52 . 1.177(9) ?
C51 H51 . 0.9300 ?
C52 H52A . 0.9300 ?
C52 H52B . 0.9300 ?
C53 C54 . 1.381(6) ?
C53 C58 . 1.391(6) ?
C54 C55 . 1.363(7) ?
C54 H54 . 0.9300 ?
C55 C56 . 1.389(7) ?
C55 H55 . 0.9300 ?
C56 C57 . 1.373(6) ?
C56 H56 . 0.9300 ?
C57 C58 . 1.385(6) ?
C57 H57 . 0.9300 ?
C23 H23A . 0.9300 ?
C23 H23B . 0.9300 ?
O1 C59 . 1.232(5) ?
O2 N1 . 1.182(6) ?
O3 N1 . 1.211(6) ?
O4 N2 . 1.240(5) ?
O5 N2 . 1.231(5) ?
O6 N3 . 1.167(7) ?
O7 N3 . 1.181(5) ?
N1 C60 . 1.475(7) ?
N2 C62 . 1.430(6) ?
N3 C64 . 1.444(6) ?
C59 C60 . 1.445(7) ?
C59 C64 . 1.462(7) ?
C60 C61 . 1.359(6) ?
C61 C62 . 1.370(6) ?
C61 H61 . 0.9300 ?
C62 C63 . 1.374(6) ?
C63 C64 . 1.375(6) ?
C63 H63 . 0.9300 ?
O8 C65 . 1.232(5) ?
O9 N4 . 1.226(5) ?
O10 N4 . 1.234(5) ?
O11 N5 . 1.226(5) ?
O12 N5 . 1.233(5) ?
O13 N6 . 1.209(6) ?
O14 N6 . 1.197(6) ?
N4 C70 . 1.447(6) ?
N5 C68 . 1.450(6) ?
N6 C66 . 1.463(6) ?
C65 C66 . 1.452(6) ?
C65 C70 . 1.459(6) ?
C70 C69 . 1.362(6) ?
C69 C68 . 1.371(6) ?
C69 H69 . 0.9300 ?
C68 C67 . 1.382(6) ?
C67 C66 . 1.365(6) ?
C67 H67 . 0.9300 ?
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
C3 H3 O5 1_455 0.93 2.49 3.265(6) 140
C8 H8A O10 2_656 0.97 2.60 3.532(6) 162
C8 H8B O4 1_455 0.97 2.40 3.363(6) 171
C21 H21A O8 2_656 0.97 2.39 3.277(7) 151
C21 H21B O8 . 0.97 2.38 3.110(7) 132
C37 H37A O1 2_665 0.97 2.51 3.463(5) 168
C39 H39B O1 2_665 0.97 2.40 3.357(7) 168
C39 H39B O2 2_665 0.97 2.47 3.101(8) 123
C50 H50A O7 2_665 0.97 2.51 3.472(7) 172
C50 H50B O1 . 0.97 2.28 3.109(7) 142
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
N15 Cd1 N7 C8 . . . . 43.7(5) ?
N11 Cd1 N7 C8 . . . . 143.5(2) ?
N9 Cd1 N7 C8 . . . . 27.8(2) ?
N13 Cd1 N7 C8 . . . . -118.6(2) ?
N12 Cd1 N7 C8 . . . . -51.9(2) ?
N15 Cd1 N7 C19 . . . . -73.3(5) ?
N11 Cd1 N7 C19 . . . . 26.6(2) ?
N9 Cd1 N7 C19 . . . . -89.2(2) ?
N13 Cd1 N7 C19 . . . . 124.5(2) ?
N12 Cd1 N7 C19 . . . . -168.8(2) ?
N15 Cd1 N7 C7 . . . . 166.4(4) ?
N11 Cd1 N7 C7 . . . . -93.8(2) ?
N9 Cd1 N7 C7 . . . . 150.5(2) ?
N13 Cd1 N7 C7 . . . . 4.1(2) ?
N12 Cd1 N7 C7 . . . . 70.8(2) ?
N15 Cd1 N9 C9 . . . . 164.0(3) ?
N11 Cd1 N9 C9 . . . . -83.4(3) ?
N13 Cd1 N9 C9 . . . . 46.3(3) ?
N7 Cd1 N9 C9 . . . . -19.8(2) ?
N12 Cd1 N9 C9 . . . . 93.6(3) ?
N15 Cd1 N9 C18 . . . . 3.0(3) ?
N11 Cd1 N9 C18 . . . . 115.7(3) ?
N13 Cd1 N9 C18 . . . . -114.6(3) ?
N7 Cd1 N9 C18 . . . . 179.3(3) ?
N12 Cd1 N9 C18 . . . . -67.3(3) ?
N15 Cd1 N11 C20 . . . . 155.9(3) ?
N9 Cd1 N11 C20 . . . . 52.3(3) ?
N13 Cd1 N11 C20 . . . . -99.6(3) ?
N7 Cd1 N11 C20 . . . . -9.9(3) ?
N12 Cd1 N11 C20 . . . . -115.9(4) ?
N15 Cd1 N11 C29 . . . . -31.8(4) ?
N9 Cd1 N11 C29 . . . . -135.4(4) ?
N13 Cd1 N11 C29 . . . . 72.7(4) ?
N7 Cd1 N11 C29 . . . . 162.4(4) ?
N12 Cd1 N11 C29 . . . . 56.3(6) ?
N15 Cd1 N12 C37 . . . . 141.0(2) ?
N11 Cd1 N12 C37 . . . . 47.6(5) ?
N9 Cd1 N12 C37 . . . . -121.2(2) ?
N13 Cd1 N12 C37 . . . . 30.0(2) ?
N7 Cd1 N12 C37 . . . . -53.4(2) ?
N15 Cd1 N12 C48 . . . . 25.1(2) ?
N11 Cd1 N12 C48 . . . . -68.3(5) ?
N9 Cd1 N12 C48 . . . . 122.9(2) ?
N13 Cd1 N12 C48 . . . . -85.9(2) ?
N7 Cd1 N12 C48 . . . . -169.3(2) ?
N15 Cd1 N12 C36 . . . . -95.2(3) ?
N11 Cd1 N12 C36 . . . . 171.4(4) ?
N9 Cd1 N12 C36 . . . . 2.7(2) ?
N13 Cd1 N12 C36 . . . . 153.9(3) ?
N7 Cd1 N12 C36 . . . . 70.4(3) ?
N15 Cd1 N13 C38 . . . . -85.0(3) ?
N11 Cd1 N13 C38 . . . . 163.3(3) ?
N9 Cd1 N13 C38 . . . . 31.4(4) ?
N7 Cd1 N13 C38 . . . . 90.8(3) ?
N12 Cd1 N13 C38 . . . . -21.2(3) ?
N15 Cd1 N13 C47 . . . . 106.8(4) ?
N11 Cd1 N13 C47 . . . . -4.9(4) ?
N9 Cd1 N13 C47 . . . . -136.8(3) ?
N7 Cd1 N13 C47 . . . . -77.4(4) ?
N12 Cd1 N13 C47 . . . . 170.6(4) ?
N11 Cd1 N15 C49 . . . . 153.1(3) ?
N9 Cd1 N15 C49 . . . . -96.6(3) ?
N13 Cd1 N15 C49 . . . . 50.3(3) ?
N7 Cd1 N15 C49 . . . . -111.6(5) ?
N12 Cd1 N15 C49 . . . . -11.1(3) ?
N11 Cd1 N15 C58 . . . . -27.1(4) ?
N9 Cd1 N15 C58 . . . . 83.2(4) ?
N13 Cd1 N15 C58 . . . . -129.9(3) ?
N7 Cd1 N15 C58 . . . . 68.2(6) ?
N12 Cd1 N15 C58 . . . . 168.7(4) ?
C6 C1 C2 C3 . . . . 0.3(8) ?
C1 C2 C3 C4 . . . . -1.1(7) ?
C2 C3 C4 C5 . . . . 1.7(7) ?
C2 C3 C4 C7 . . . . 179.5(4) ?
C3 C4 C5 C6 . . . . -1.5(7) ?
C7 C4 C5 C6 . . . . -179.3(4) ?
C2 C1 C6 C5 . . . . -0.2(9) ?
C4 C5 C6 C1 . . . . 0.8(8) ?
C8 N7 C7 C4 . . . . -57.4(4) ?
C19 N7 C7 C4 . . . . 67.7(4) ?
Cd1 N7 C7 C4 . . . . -177.1(3) ?
C3 C4 C7 N7 . . . . 87.4(5) ?
C5 C4 C7 N7 . . . . -94.9(5) ?
C19 N7 C8 C9 . . . . 80.2(4) ?
C7 N7 C8 C9 . . . . -153.8(3) ?
Cd1 N7 C8 C9 . . . . -32.3(3) ?
C18 N9 C9 N8 . . . . -0.8(4) ?
Cd1 N9 C9 N8 . . . . -166.9(2) ?
C18 N9 C9 C8 . . . . 175.0(3) ?
Cd1 N9 C9 C8 . . . . 8.8(4) ?
C13 N8 C9 N9 . . . . 1.5(4) ?
C10 N8 C9 N9 . . . . -177.1(3) ?
C13 N8 C9 C8 . . . . -174.3(3) ?
C10 N8 C9 C8 . . . . 7.0(6) ?
N7 C8 C9 N9 . . . . 18.9(5) ?
N7 C8 C9 N8 . . . . -165.7(3) ?
C9 N8 C10 C11 . . . . -90.1(5) ?
C13 N8 C10 C11 . . . . 91.5(5) ?
N8 C10 C11 C12 . . . . 130.7(5) ?
C9 N8 C13 C14 . . . . 177.6(4) ?
C10 N8 C13 C14 . . . . -3.7(6) ?
C9 N8 C13 C18 . . . . -1.6(4) ?
C10 N8 C13 C18 . . . . 177.1(3) ?
N8 C13 C14 C15 . . . . -179.1(4) ?
C18 C13 C14 C15 . . . . 0.0(6) ?
C13 C14 C15 C16 . . . . -0.3(6) ?
C14 C15 C16 C17 . . . . -0.2(7) ?
C15 C16 C17 C18 . . . . 1.1(6) ?
C16 C17 C18 C13 . . . . -1.4(6) ?
C16 C17 C18 N9 . . . . 177.4(4) ?
N8 C13 C18 C17 . . . . -179.8(3) ?
C14 C13 C18 C17 . . . . 0.9(6) ?
N8 C13 C18 N9 . . . . 1.2(4) ?
C14 C13 C18 N9 . . . . -178.1(3) ?
C9 N9 C18 C17 . . . . -179.2(4) ?
Cd1 N9 C18 C17 . . . . -16.8(6) ?
C9 N9 C18 C13 . . . . -0.3(4) ?
Cd1 N9 C18 C13 . . . . 162.1(3) ?
C8 N7 C19 C20 . . . . -153.8(3) ?
C7 N7 C19 C20 . . . . 80.1(4) ?
Cd1 N7 C19 C20 . . . . -39.1(3) ?
C29 N11 C20 N10 . . . . -0.3(4) ?
Cd1 N11 C20 N10 . . . . 174.3(2) ?
C29 N11 C20 C19 . . . . 175.0(3) ?
Cd1 N11 C20 C19 . . . . -10.4(5) ?
C24 N10 C20 N11 . . . . 0.8(4) ?
C21 N10 C20 N11 . . . . -177.4(4) ?
C24 N10 C20 C19 . . . . -174.4(4) ?
C21 N10 C20 C19 . . . . 7.3(6) ?
N7 C19 C20 N11 . . . . 37.6(5) ?
N7 C19 C20 N10 . . . . -147.7(3) ?
C20 N10 C21 C22 . . . . 103.4(5) ?
C24 N10 C21 C22 . . . . -74.5(5) ?
N10 C21 C22 C23 . . . . -145.9(7) ?
C20 N10 C24 C25 . . . . 179.5(4) ?
C21 N10 C24 C25 . . . . -2.2(7) ?
C20 N10 C24 C29 . . . . -0.9(4) ?
C21 N10 C24 C29 . . . . 177.4(4) ?
N10 C24 C25 C26 . . . . 178.7(4) ?
C29 C24 C25 C26 . . . . -0.9(7) ?
C24 C25 C26 C27 . . . . -0.3(8) ?
C25 C26 C27 C28 . . . . 0.5(8) ?
C26 C27 C28 C29 . . . . 0.6(8) ?
C27 C28 C29 N11 . . . . -179.8(4) ?
C27 C28 C29 C24 . . . . -1.8(7) ?
C20 N11 C29 C28 . . . . 177.9(5) ?
Cd1 N11 C29 C28 . . . . 5.1(7) ?
C20 N11 C29 C24 . . . . -0.3(4) ?
Cd1 N11 C29 C24 . . . . -173.1(3) ?
C25 C24 C29 C28 . . . . 2.0(7) ?
N10 C24 C29 C28 . . . . -177.7(4) ?
C25 C24 C29 N11 . . . . -179.6(4) ?
N10 C24 C29 N11 . . . . 0.8(4) ?
C35 C30 C31 C32 . . . . 1.1(11) ?
C30 C31 C32 C33 . . . . 1.4(9) ?
C31 C32 C33 C34 . . . . -2.2(7) ?
C31 C32 C33 C36 . . . . 176.5(4) ?
C32 C33 C34 C35 . . . . 0.7(8) ?
C36 C33 C34 C35 . . . . -178.1(5) ?
C31 C30 C35 C34 . . . . -2.7(12) ?
C33 C34 C35 C30 . . . . 1.8(11) ?
C37 N12 C36 C33 . . . . -69.1(5) ?
C48 N12 C36 C33 . . . . 56.7(5) ?
Cd1 N12 C36 C33 . . . . 171.3(3) ?
C34 C33 C36 N12 . . . . -105.4(5) ?
C32 C33 C36 N12 . . . . 75.9(5) ?
C48 N12 C37 C38 . . . . 75.2(4) ?
C36 N12 C37 C38 . . . . -158.1(3) ?
Cd1 N12 C37 C38 . . . . -35.3(3) ?
C47 N13 C38 N14 . . . . -0.3(4) ?
Cd1 N13 C38 N14 . . . . -171.6(2) ?
C47 N13 C38 C37 . . . . -179.4(4) ?
Cd1 N13 C38 C37 . . . . 9.2(5) ?
C42 N14 C38 N13 . . . . 0.7(5) ?
C39 N14 C38 N13 . . . . 176.2(4) ?
C42 N14 C38 C37 . . . . 179.9(4) ?
C39 N14 C38 C37 . . . . -4.6(6) ?
N12 C37 C38 N13 . . . . 22.1(5) ?
N12 C37 C38 N14 . . . . -157.0(4) ?
C38 N14 C39 C40 . . . . -80.3(6) ?
C42 N14 C39 C40 . . . . 94.4(5) ?
N14 C39 C40 C41 . . . . 5.7(9) ?
C38 N14 C42 C43 . . . . -179.2(5) ?
C39 N14 C42 C43 . . . . 5.2(8) ?
C38 N14 C42 C47 . . . . -0.9(5) ?
C39 N14 C42 C47 . . . . -176.5(4) ?
C47 C42 C43 C44 . . . . -1.1(8) ?
N14 C42 C43 C44 . . . . 177.0(5) ?
C42 C43 C44 C45 . . . . 0.6(9) ?
C43 C44 C45 C46 . . . . 0.5(10) ?
C44 C45 C46 C47 . . . . -0.9(8) ?
C43 C42 C47 C46 . . . . 0.7(7) ?
N14 C42 C47 C46 . . . . -177.9(4) ?
C43 C42 C47 N13 . . . . 179.3(4) ?
N14 C42 C47 N13 . . . . 0.8(5) ?
C45 C46 C47 C42 . . . . 0.4(7) ?
C45 C46 C47 N13 . . . . -177.9(5) ?
C38 N13 C47 C42 . . . . -0.3(5) ?
Cd1 N13 C47 C42 . . . . 169.0(3) ?
C38 N13 C47 C46 . . . . 178.1(5) ?
Cd1 N13 C47 C46 . . . . -12.5(7) ?
C37 N12 C48 C49 . . . . -148.0(3) ?
C36 N12 C48 C49 . . . . 84.7(4) ?
Cd1 N12 C48 C49 . . . . -35.4(3) ?
C58 N15 C49 N16 . . . . -0.5(4) ?
Cd1 N15 C49 N16 . . . . 179.4(2) ?
C58 N15 C49 C48 . . . . 173.9(3) ?
Cd1 N15 C49 C48 . . . . -6.3(5) ?
C53 N16 C49 N15 . . . . 1.5(4) ?
C50 N16 C49 N15 . . . . -180.0(4) ?
C53 N16 C49 C48 . . . . -172.8(3) ?
C50 N16 C49 C48 . . . . 5.7(6) ?
N12 C48 C49 N15 . . . . 33.1(5) ?
N12 C48 C49 N16 . . . . -153.1(3) ?
C49 N16 C50 C51 . . . . 104.0(5) ?
C53 N16 C50 C51 . . . . -77.7(6) ?
N16 C50 C51 C52 . . . . 2.6(11) ?
C49 N16 C53 C54 . . . . 176.6(4) ?
C50 N16 C53 C54 . . . . -1.9(7) ?
C49 N16 C53 C58 . . . . -1.9(4) ?
C50 N16 C53 C58 . . . . 179.6(4) ?
C58 C53 C54 C55 . . . . -1.3(7) ?
N16 C53 C54 C55 . . . . -179.6(4) ?
C53 C54 C55 C56 . . . . -0.9(7) ?
C54 C55 C56 C57 . . . . 1.3(8) ?
C55 C56 C57 C58 . . . . 0.7(7) ?
C56 C57 C58 C53 . . . . -2.9(6) ?
C56 C57 C58 N15 . . . . 177.6(4) ?
C54 C53 C58 C57 . . . . 3.3(6) ?
N16 C53 C58 C57 . . . . -178.0(4) ?
C54 C53 C58 N15 . . . . -177.1(4) ?
N16 C53 C58 N15 . . . . 1.6(4) ?
C49 N15 C58 C57 . . . . 178.8(4) ?
Cd1 N15 C58 C57 . . . . -1.0(7) ?
C49 N15 C58 C53 . . . . -0.7(4) ?
Cd1 N15 C58 C53 . . . . 179.5(3) ?
O1 C59 C60 C61 . . . . -170.5(5) ?
C64 C59 C60 C61 . . . . 10.1(6) ?
O1 C59 C60 N1 . . . . 10.2(7) ?
C64 C59 C60 N1 . . . . -169.2(4) ?
O2 N1 C60 C61 . . . . 152.5(5) ?
O3 N1 C60 C61 . . . . -26.6(7) ?
O2 N1 C60 C59 . . . . -28.1(8) ?
O3 N1 C60 C59 . . . . 152.8(5) ?
C59 C60 C61 C62 . . . . -3.2(7) ?
N1 C60 C61 C62 . . . . 176.2(4) ?
C60 C61 C62 C63 . . . . -5.7(7) ?
C60 C61 C62 N2 . . . . 172.8(4) ?
O5 N2 C62 C61 . . . . 171.5(4) ?
O4 N2 C62 C61 . . . . -9.3(6) ?
O5 N2 C62 C63 . . . . -9.9(6) ?
O4 N2 C62 C63 . . . . 169.3(4) ?
C61 C62 C63 C64 . . . . 6.2(7) ?
N2 C62 C63 C64 . . . . -172.4(4) ?
C62 C63 C64 N3 . . . . 179.0(4) ?
C62 C63 C64 C59 . . . . 2.1(7) ?
O6 N3 C64 C63 . . . . 3.6(9) ?
O7 N3 C64 C63 . . . . -175.3(5) ?
O6 N3 C64 C59 . . . . -179.4(7) ?
O7 N3 C64 C59 . . . . 1.7(8) ?
O1 C59 C64 C63 . . . . 171.0(4) ?
C60 C59 C64 C63 . . . . -9.6(6) ?
O1 C59 C64 N3 . . . . -5.8(7) ?
C60 C59 C64 N3 . . . . 173.6(4) ?
O9 N4 C70 C69 . . . . -164.1(4) ?
O10 N4 C70 C69 . . . . 15.5(6) ?
O9 N4 C70 C65 . . . . 20.5(6) ?
O10 N4 C70 C65 . . . . -159.9(4) ?
O8 C65 C70 C69 . . . . -166.8(4) ?
C66 C65 C70 C69 . . . . 9.4(6) ?
O8 C65 C70 N4 . . . . 8.3(6) ?
C66 C65 C70 N4 . . . . -175.5(4) ?
N4 C70 C69 C68 . . . . 179.5(4) ?
C65 C70 C69 C68 . . . . -5.3(6) ?
C70 C69 C68 C67 . . . . -1.3(6) ?
C70 C69 C68 N5 . . . . 175.6(4) ?
O11 N5 C68 C69 . . . . -4.9(6) ?
O12 N5 C68 C69 . . . . 175.8(4) ?
O11 N5 C68 C67 . . . . 172.0(4) ?
O12 N5 C68 C67 . . . . -7.2(6) ?
C69 C68 C67 C66 . . . . 2.7(6) ?
N5 C68 C67 C66 . . . . -174.2(4) ?
C68 C67 C66 C65 . . . . 2.5(7) ?
C68 C67 C66 N6 . . . . 178.6(4) ?
O8 C65 C66 C67 . . . . 168.2(4) ?
C70 C65 C66 C67 . . . . -8.0(6) ?
O8 C65 C66 N6 . . . . -7.7(7) ?
C70 C65 C66 N6 . . . . 176.1(4) ?
O14 N6 C66 C67 . . . . 156.6(5) ?
O13 N6 C66 C67 . . . . -25.3(7) ?
O14 N6 C66 C65 . . . . -27.1(7) ?
O13 N6 C66 C65 . . . . 150.9(6) ?
