#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/13/4311334.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4311334
loop_
_publ_author_name
'Yu-Bin Dong'
'Peng Wang'
'Ru-Qi Huang'
'Mark D. Smith'
_publ_section_title
;
 Syntheses and Structures of Ag(I)-Containing Coordination Polymers and
 Co(II)-Containing Supramolecular Complex Based on Novel Fulvene Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4727
_journal_page_last               4739
_journal_paper_doi               10.1021/ic0495517
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C32 H27 N4 O0.5'
_chemical_formula_weight         475.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.5330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.3927(6)
_cell_length_b                   29.4124(16)
_cell_length_c                   15.7412(9)
_cell_measurement_reflns_used    6991
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26.423
_cell_measurement_theta_min      2.414
_cell_volume                     5082.0(5)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42458
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         10421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0936P)²+2.8631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                8575
_reflns_number_total             10421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0495517si20040528_015556_1.cif
_cod_data_source_block           L2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C32 H27 N4 O0.50'
_cod_database_code               4311334
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.13912(16) 0.16228(6) 0.07907(11) 0.0247(3) Uani 1 1 d . . .
C2 C 0.20093(16) 0.18774(6) 0.02859(11) 0.0265(4) Uani 1 1 d . . .
H2 H 0.2020 0.2199 0.0239 0.032 Uiso 1 1 calc R . .
C3 C 0.25999(17) 0.15709(6) -0.01311(11) 0.0282(4) Uani 1 1 d . . .
C4 C 0.23784(17) 0.11200(6) 0.01160(11) 0.0277(4) Uani 1 1 d . . .
H4 H 0.2688 0.0850 -0.0075 0.033 Uiso 1 1 calc R . .
C5 C 0.16325(16) 0.11416(6) 0.06841(11) 0.0248(3) Uani 1 1 d . . .
C6 C 0.06981(16) 0.17448(6) 0.13452(11) 0.0241(3) Uani 1 1 d . . .
C7 C 0.05870(16) 0.22232(6) 0.16215(11) 0.0253(4) Uani 1 1 d . . .
C8 C -0.0122(2) 0.25358(7) 0.10508(13) 0.0374(5) Uani 1 1 d . . .
H8 H -0.0589 0.2443 0.0483 0.045 Uiso 1 1 calc R . .
C9 C -0.0150(2) 0.29844(7) 0.13109(14) 0.0429(5) Uani 1 1 d . . .
H9 H -0.0642 0.3199 0.0923 0.051 Uiso 1 1 calc R . .
C10 C 0.05435(18) 0.31206(6) 0.21392(13) 0.0334(4) Uani 1 1 d . . .
C11 C 0.12378(18) 0.28067(7) 0.27214(14) 0.0362(4) Uani 1 1 d . . .
H11 H 0.1699 0.2899 0.3292 0.043 Uiso 1 1 calc R . .
C12 C 0.12478(18) 0.23592(6) 0.24592(13) 0.0335(4) Uani 1 1 d . . .
H12 H 0.1712 0.2141 0.2856 0.040 Uiso 1 1 calc R . .
C13 C 0.0522(2) 0.35918(7) 0.23997(15) 0.0416(5) Uani 1 1 d . . .
C14 C 0.10957(16) 0.08276(6) 0.11537(11) 0.0245(3) Uani 1 1 d . . .
C15 C 0.12449(16) 0.03252(6) 0.11076(10) 0.0251(4) Uani 1 1 d . . .
C16 C 0.23200(17) 0.01363(6) 0.10013(11) 0.0271(4) Uani 1 1 d . . .
H16 H 0.2986 0.0329 0.0993 0.033 Uiso 1 1 calc R . .
C17 C 0.24274(18) -0.03286(6) 0.09082(11) 0.0298(4) Uani 1 1 d . . .
H17 H 0.3162 -0.0454 0.0834 0.036 Uiso 1 1 calc R . .
C18 C 0.14532(18) -0.06132(6) 0.09244(11) 0.0291(4) Uani 1 1 d . . .
C19 C 0.03905(18) -0.04300(6) 0.10666(12) 0.0306(4) Uani 1 1 d . . .
H19 H -0.0262 -0.0624 0.1101 0.037 Uiso 1 1 calc R . .
C20 C 0.02952(17) 0.00339(6) 0.11569(12) 0.0291(4) Uani 1 1 d . . .
H20 H -0.0428 0.0158 0.1254 0.035 Uiso 1 1 calc R . .
C21 C 0.1554(2) -0.10973(7) 0.07834(13) 0.0373(4) Uani 1 1 d . . .
C22 C -0.07074(18) 0.15183(6) 0.21907(12) 0.0303(4) Uani 1 1 d . . .
C23 C -0.17908(19) 0.17145(7) 0.17410(14) 0.0390(5) Uani 1 1 d . . .
H23 H -0.1960 0.1771 0.1126 0.047 Uiso 1 1 calc R . .
C24 C -0.2634(2) 0.18281(7) 0.22006(16) 0.0451(5) Uani 1 1 d . . .
H24 H -0.3380 0.1969 0.1899 0.054 Uiso 1 1 calc R . .
C25 C -0.2402(2) 0.17394(7) 0.30825(16) 0.0474(6) Uani 1 1 d . . .
H25 H -0.2982 0.1819 0.3393 0.057 Uiso 1 1 calc R . .
C26 C -0.1332(3) 0.15366(10) 0.35149(17) 0.0607(7) Uani 1 1 d . . .
H26 H -0.1176 0.1469 0.4125 0.073 Uiso 1 1 calc R . .
C27 C -0.0470(2) 0.14277(9) 0.30691(15) 0.0511(6) Uani 1 1 d . . .
H27 H 0.0280 0.1291 0.3375 0.061 Uiso 1 1 calc R . .
C28 C 0.33990(19) 0.16879(6) -0.07337(13) 0.0346(4) Uani 1 1 d . . .
C29 C 0.3309(3) 0.21910(8) -0.0966(2) 0.0643(8) Uani 1 1 d . . .
H29A H 0.2454 0.2273 -0.1221 0.097 Uiso 1 1 calc R . .
H29B H 0.3774 0.2253 -0.1395 0.097 Uiso 1 1 calc R . .
H29C H 0.3643 0.2371 -0.0432 0.097 Uiso 1 1 calc R . .
C30 C 0.2944(2) 0.14302(10) -0.16072(15) 0.0536(6) Uani 1 1 d . . .
H30A H 0.3037 0.1102 -0.1497 0.080 Uiso 1 1 calc R . .
H30B H 0.3423 0.1522 -0.2011 0.080 Uiso 1 1 calc R . .
H30C H 0.2084 0.1502 -0.1871 0.080 Uiso 1 1 calc R . .
C31 C 0.4696(2) 0.15441(11) -0.02979(17) 0.0590(7) Uani 1 1 d . . .
H31A H 0.4997 0.1709 0.0259 0.089 Uiso 1 1 calc R . .
H31B H 0.5211 0.1614 -0.0689 0.089 Uiso 1 1 calc R . .
H31C H 0.4719 0.1216 -0.0182 0.089 Uiso 1 1 calc R . .
C32 C 0.41919(16) 0.04414(6) 0.31631(11) 0.0252(3) Uani 1 1 d . A .
N1 N 0.0482(2) 0.39649(6) 0.25964(15) 0.0558(6) Uani 1 1 d . . .
N2 N 0.01855(14) 0.14093(5) 0.17209(10) 0.0275(3) Uani 1 1 d . . .
N3 N 0.03695(14) 0.09555(5) 0.16442(10) 0.0280(3) Uani 1 1 d . . .
N4 N 0.1646(2) -0.14767(6) 0.06573(14) 0.0510(5) Uani 1 1 d . . .
C33 C 0.48832(16) 0.01455(6) 0.27828(11) 0.0266(4) Uani 1 1 d . A .
H33 H 0.4900 -0.0177 0.2824 0.032 Uiso 1 1 calc R . .
C34 C 0.55379(16) 0.04120(6) 0.23344(11) 0.0270(4) Uani 1 1 d . . .
C35 C 0.52566(16) 0.08764(6) 0.24146(11) 0.0270(4) Uani 1 1 d . A .
H35 H 0.5570 0.1126 0.2160 0.032 Uiso 1 1 calc R . .
C36 C 0.44416(16) 0.09036(6) 0.29305(11) 0.0249(3) Uani 1 1 d . . .
C37 C 0.34597(16) 0.03798(6) 0.37274(11) 0.0252(4) Uani 1 1 d . . .
C38 C 0.31713(16) -0.00829(6) 0.39906(11) 0.0253(3) Uani 1 1 d . A .
C39 C 0.26702(18) -0.03903(6) 0.33230(11) 0.0307(4) Uani 1 1 d . . .
H39 H 0.2462 -0.0292 0.2726 0.037 Uiso 1 1 calc R A .
C40 C 0.24710(18) -0.08367(6) 0.35162(12) 0.0331(4) Uani 1 1 d . A .
H40 H 0.2124 -0.1044 0.3055 0.040 Uiso 1 1 calc R . .
C41 C 0.27811(17) -0.09808(6) 0.43906(12) 0.0297(4) Uani 1 1 d . . .
C42 C 0.32670(17) -0.06722(6) 0.50722(12) 0.0307(4) Uani 1 1 d . A .
H42 H 0.3465 -0.0769 0.5670 0.037 Uiso 1 1 calc R . .
C43 C 0.34550(17) -0.02268(6) 0.48681(11) 0.0288(4) Uani 1 1 d . . .
H43 H 0.3780 -0.0016 0.5328 0.035 Uiso 1 1 calc R A .
C44 C 0.2624(2) -0.14539(7) 0.45799(13) 0.0368(4) Uani 1 1 d . A .
C45 C 0.39414(16) 0.12615(6) 0.33070(11) 0.0254(4) Uani 1 1 d . A .
C46 C 0.41580(16) 0.17450(6) 0.31155(11) 0.0262(4) Uani 1 1 d . . .
C47 C 0.40291(16) 0.18806(6) 0.22449(12) 0.0287(4) Uani 1 1 d . A .
H47 H 0.3835 0.1662 0.1784 0.034 Uiso 1 1 calc R . .
C48 C 0.41815(17) 0.23301(6) 0.20501(13) 0.0321(4) Uani 1 1 d . . .
H48 H 0.4075 0.2422 0.1456 0.038 Uiso 1 1 calc R A .
C49 C 0.44920(17) 0.26491(6) 0.27285(13) 0.0323(4) Uani 1 1 d . A .
C50 C 0.46496(19) 0.25154(6) 0.36011(13) 0.0362(4) Uani 1 1 d . . .
H50 H 0.4873 0.2732 0.4064 0.043 Uiso 1 1 calc R A .
C51 C 0.44787(18) 0.20663(6) 0.37881(12) 0.0331(4) Uani 1 1 d . A .
H51 H 0.4581 0.1975 0.4382 0.040 Uiso 1 1 calc R . .
C52 C 0.46520(19) 0.31205(7) 0.25285(15) 0.0403(5) Uani 1 1 d . . .
C53 C 0.22268(18) 0.07289(6) 0.46247(12) 0.0323(4) Uani 1 1 d . . .
C54 C 0.1067(2) 0.05529(7) 0.43099(15) 0.0416(5) Uani 1 1 d . A .
H54 H 0.0804 0.0431 0.3731 0.050 Uiso 1 1 calc R . .
C55 C 0.0291(2) 0.05573(8) 0.4858(2) 0.0561(6) Uani 1 1 d . . .
H55 H -0.0509 0.0437 0.4653 0.067 Uiso 1 1 calc R A .
C56 C 0.0675(3) 0.07345(9) 0.5697(2) 0.0649(8) Uani 1 1 d . A .
H56 H 0.0133 0.0742 0.6062 0.078 Uiso 1 1 calc R . .
C57 C 0.1838(3) 0.09004(9) 0.60079(17) 0.0609(7) Uani 1 1 d . . .
H57 H 0.2103 0.1017 0.6591 0.073 Uiso 1 1 calc R A .
C58 C 0.2627(2) 0.08972(7) 0.54718(14) 0.0450(5) Uani 1 1 d . A .
H58 H 0.3434 0.1010 0.5686 0.054 Uiso 1 1 calc R . .
C59A C 0.64649(19) 0.02390(7) 0.18765(14) 0.0367(4) Uani 0.463(7) 1 d P A 1
C60A C 0.5680(5) -0.0093(2) 0.1062(4) 0.0495(17) Uani 0.463(7) 1 d P A 1
H60A H 0.5357 -0.0355 0.1313 0.074 Uiso 0.463(7) 1 calc PR A 1
H60B H 0.6217 -0.0200 0.0711 0.074 Uiso 0.463(7) 1 calc PR A 1
H60C H 0.5004 0.0080 0.0685 0.074 Uiso 0.463(7) 1 calc PR A 1
C61A C 0.7380(6) -0.0055(3) 0.2431(4) 0.058(2) Uani 0.463(7) 1 d P A 1
H61A H 0.7858 0.0119 0.2938 0.087 Uiso 0.463(7) 1 calc PR A 1
H61B H 0.7921 -0.0171 0.2090 0.087 Uiso 0.463(7) 1 calc PR A 1
H61C H 0.6980 -0.0310 0.2639 0.087 Uiso 0.463(7) 1 calc PR A 1
C62A C 0.6913(19) 0.0607(8) 0.1384(13) 0.050(4) Uani 0.463(7) 1 d P A 1
H62A H 0.6220 0.0786 0.1046 0.076 Uiso 0.463(7) 1 calc PR A 1
H62B H 0.7336 0.0470 0.0982 0.076 Uiso 0.463(7) 1 calc PR A 1
H62C H 0.7476 0.0805 0.1804 0.076 Uiso 0.463(7) 1 calc PR A 1
C59B C 0.64649(19) 0.02390(7) 0.18765(14) 0.0367(4) Uani 0.537(7) 1 d P A 2
C60B C 0.7781(4) 0.0288(2) 0.2654(3) 0.0547(16) Uani 0.537(7) 1 d P A 2
H60D H 0.7747 0.0108 0.3170 0.082 Uiso 0.537(7) 1 calc PR A 2
H60E H 0.7922 0.0608 0.2824 0.082 Uiso 0.537(7) 1 calc PR A 2
H60F H 0.8448 0.0178 0.2424 0.082 Uiso 0.537(7) 1 calc PR A 2
C61B C 0.6328(6) -0.02314(15) 0.1634(4) 0.0555(18) Uani 0.537(7) 1 d P A 2
H61D H 0.6346 -0.0415 0.2157 0.083 Uiso 0.537(7) 1 calc PR A 2
H61E H 0.6996 -0.0324 0.1389 0.083 Uiso 0.537(7) 1 calc PR A 2
H61F H 0.5548 -0.0276 0.1192 0.083 Uiso 0.537(7) 1 calc PR A 2
C62B C 0.6617(18) 0.0556(7) 0.1170(12) 0.054(4) Uani 0.537(7) 1 d P A 2
H62D H 0.7324 0.0462 0.0969 0.081 Uiso 0.537(7) 1 calc PR A 2
H62E H 0.6745 0.0866 0.1406 0.081 Uiso 0.537(7) 1 calc PR A 2
H62F H 0.5884 0.0547 0.0674 0.081 Uiso 0.537(7) 1 calc PR A 2
N5 N 0.2513(2) -0.18320(6) 0.47118(13) 0.0505(5) Uani 1 1 d . . .
N6 N 0.30322(14) 0.07543(5) 0.40536(9) 0.0277(3) Uani 1 1 d . A .
N7 N 0.32593(14) 0.11965(5) 0.38635(10) 0.0287(3) Uani 1 1 d . . .
N8 N 0.47924(19) 0.34931(6) 0.23721(16) 0.0571(6) Uani 1 1 d . A .
O1A O 0.2403 0.2007 0.4657 0.077 Uani 0.50 1 d P B 3
H1A H 0.2363 0.1752 0.4410 0.116 Uiso 0.50 1 d PR B 3
C71A C 0.1249 0.2109 0.4829 0.121 Uani 0.50 1 d P B 3
H71A H 0.0644 0.1878 0.4539 0.145 Uiso 0.50 1 calc PR B 3
H71B H 0.0959 0.2408 0.4566 0.145 Uiso 0.50 1 calc PR B 3
C72A C 0.1325 0.2120 0.5774 0.111 Uani 0.50 1 d P B 3
H72A H 0.1452 0.1811 0.6015 0.167 Uiso 0.50 1 calc PR B 3
H72B H 0.0565 0.2243 0.5860 0.167 Uiso 0.50 1 calc PR B 3
H72C H 0.2008 0.2314 0.6080 0.167 Uiso 0.50 1 calc PR B 3
O1B O 0.2403 0.2007 0.4657 0.077 Uani 0.50 1 d P C 4
H1B H 0.2245 0.2161 0.4191 0.116 Uiso 0.50 1 d PR C 4
C71B C 0.1298 0.1917 0.4899 0.121 Uani 0.50 1 d P C 4
H71C H 0.1273 0.1597 0.5090 0.145 Uiso 0.50 1 calc PR C 4
H71D H 0.0578 0.1976 0.4397 0.145 Uiso 0.50 1 calc PR C 4
C72B C 0.1323 0.2229 0.5628 0.111 Uani 0.50 1 d P C 4
H72D H 0.1902 0.2117 0.6166 0.167 Uiso 0.50 1 calc PR C 4
H72E H 0.0508 0.2247 0.5723 0.167 Uiso 0.50 1 calc PR C 4
H72F H 0.1574 0.2531 0.5484 0.167 Uiso 0.50 1 calc PR C 4
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 132.76(16) . . ?
C6 C1 C5 118.99(15) . . ?
C2 C1 C5 108.19(15) . . ?
C3 C2 C1 107.44(15) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 109.36(15) . . ?
C2 C3 C28 126.47(16) . . ?
C4 C3 C28 124.14(16) . . ?
C5 C4 C3 108.47(15) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
C4 C5 C14 136.72(16) . . ?
C4 C5 C1 106.53(15) . . ?
C14 C5 C1 116.75(15) . . ?
N2 C6 C1 118.31(15) . . ?
N2 C6 C7 118.62(14) . . ?
C1 C6 C7 122.79(15) . . ?
C8 C7 C12 119.87(16) . . ?
C8 C7 C6 121.25(16) . . ?
C12 C7 C6 118.83(16) . . ?
C7 C8 C9 119.77(18) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 119.99(19) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.48(17) . . ?
C11 C10 C13 119.96(19) . . ?
C9 C10 C13 119.55(19) . . ?
C12 C11 C10 119.03(18) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C7 120.80(18) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
N1 C13 C10 178.7(3) . . ?
N3 C14 C5 122.72(15) . . ?
N3 C14 C15 113.94(15) . . ?
C5 C14 C15 123.27(15) . . ?
C16 C15 C20 118.66(16) . . ?
C16 C15 C14 121.04(15) . . ?
C20 C15 C14 120.29(16) . . ?
C17 C16 C15 120.77(17) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.82(17) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 119.94(16) . . ?
C17 C18 C21 119.35(18) . . ?
C19 C18 C21 120.71(17) . . ?
C20 C19 C18 119.58(17) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C15 121.14(17) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
N4 C21 C18 178.4(2) . . ?
C27 C22 C23 120.80(18) . . ?
C27 C22 N2 120.02(18) . . ?
C23 C22 N2 119.18(17) . . ?
C22 C23 C24 118.9(2) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 119.5(2) . . ?
C22 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C31 C28 C3 109.22(16) . . ?
C31 C28 C29 112.1(2) . . ?
C3 C28 C29 110.95(16) . . ?
C31 C28 C30 108.82(19) . . ?
C3 C28 C30 109.44(17) . . ?
C29 C28 C30 106.3(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 133.86(16) . . ?
C37 C32 C36 118.42(15) . . ?
C33 C32 C36 107.49(15) . . ?
C6 N2 N3 125.34(14) . . ?
C6 N2 C22 120.32(14) . . ?
N3 N2 C22 114.15(13) . . ?
C14 N3 N2 117.64(14) . . ?
C34 C33 C32 107.63(15) . . ?
C34 C33 H33 126.2 . . ?
C32 C33 H33 126.2 . . ?
C33 C34 C35 109.38(15) . . ?
C33 C34 C59A 125.87(16) . . ?
C35 C34 C59A 124.66(16) . . ?
C36 C35 C34 108.06(15) . . ?
C36 C35 H35 126.0 . . ?
C34 C35 H35 126.0 . . ?
C35 C36 C45 134.50(16) . . ?
C35 C36 C32 107.43(15) . . ?
C45 C36 C32 117.78(15) . . ?
N6 C37 C32 118.34(15) . . ?
N6 C37 C38 120.59(15) . . ?
C32 C37 C38 121.05(15) . . ?
C39 C38 C43 119.37(16) . . ?
C39 C38 C37 117.56(15) . . ?
C43 C38 C37 122.93(15) . . ?
C40 C39 C38 120.76(16) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 119.61(17) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 120.24(16) . . ?
C40 C41 C44 118.98(17) . . ?
C42 C41 C44 120.76(17) . . ?
C43 C42 C41 119.41(16) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C38 120.58(16) . . ?
C42 C43 H43 119.7 . . ?
C38 C43 H43 119.7 . . ?
N5 C44 C41 178.2(2) . . ?
N7 C45 C36 123.05(15) . . ?
N7 C45 C46 115.35(15) . . ?
C36 C45 C46 121.59(15) . . ?
C51 C46 C47 119.30(16) . . ?
C51 C46 C45 121.23(16) . . ?
C47 C46 C45 119.48(15) . . ?
C48 C47 C46 120.37(17) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 119.75(17) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 120.30(17) . . ?
C50 C49 C52 119.70(18) . . ?
C48 C49 C52 120.01(18) . . ?
C51 C50 C49 119.52(18) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C46 120.74(17) . . ?
C50 C51 H51 119.6 . . ?
C46 C51 H51 119.6 . . ?
N8 C52 C49 179.2(2) . . ?
C58 C53 C54 121.17(19) . . ?
C58 C53 N6 118.74(18) . . ?
C54 C53 N6 120.06(17) . . ?
C53 C54 C55 118.7(2) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C56 C55 C54 120.4(3) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C57 C56 C55 120.4(2) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C58 120.0(2) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C53 C58 C57 119.3(2) . . ?
C53 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C61A C59A C62A 116.8(9) . . ?
C61A C59A C34 113.2(3) . . ?
C62A C59A C34 112.4(8) . . ?
C61A C59A C60A 105.3(4) . . ?
C62A C59A C60A 102.3(7) . . ?
C34 C59A C60A 105.3(2) . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
H62D C62B H62E 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C37 N6 N7 125.25(14) . . ?
C37 N6 C53 122.90(14) . . ?
N7 N6 C53 111.81(13) . . ?
C45 N7 N6 117.14(14) . . ?
C71A O1A H1A 109.5 . . ?
C71A O1A H1B 93.2 . . ?
H1A O1A H1B 96.2 . . ?
O1A C71A C72A 112.7 . . ?
O1A C71A H71A 109.1 . . ?
C72A C71A H71A 109.1 . . ?
O1A C71A H71B 109.1 . . ?
C72A C71A H71B 109.1 . . ?
H71A C71A H71B 107.8 . . ?
C71A C72A H72A 109.5 . . ?
C71A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C71A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C71B O1B H1A 90.9 . . ?
C71B O1B H1B 109.5 . . ?
H1A O1B H1B 96.2 . . ?
O1B C71B C72B 105.0 . . ?
O1B C71B H71C 110.7 . . ?
C72B C71B H71C 110.7 . . ?
O1B C71B H71D 110.7 . . ?
C72B C71B H71D 110.7 . . ?
H71C C71B H71D 108.8 . . ?
C71B C72B H72D 109.5 . . ?
C71B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C71B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.372(2) . ?
C1 C2 1.410(2) . ?
C1 C5 1.460(2) . ?
C2 C3 1.390(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(2) . ?
C3 C28 1.520(2) . ?
C4 C5 1.390(2) . ?
C4 H4 0.9500 . ?
C5 C14 1.420(2) . ?
C6 N2 1.360(2) . ?
C6 C7 1.488(2) . ?
C7 C8 1.384(3) . ?
C7 C12 1.391(3) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 C13 1.447(3) . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N1 1.144(3) . ?
C14 N3 1.328(2) . ?
C14 C15 1.491(2) . ?
C15 C16 1.395(2) . ?
C15 C20 1.399(3) . ?
C16 C17 1.384(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(3) . ?
C18 C21 1.450(3) . ?
C19 C20 1.379(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N4 1.143(3) . ?
C22 C27 1.362(3) . ?
C22 C23 1.375(3) . ?
C22 N2 1.445(2) . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.363(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C31 1.513(3) . ?
C28 C29 1.521(3) . ?
C28 C30 1.534(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.384(2) . ?
C32 C33 1.410(2) . ?
C32 C36 1.455(2) . ?
N2 N3 1.361(2) . ?
C33 C34 1.397(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.416(2) . ?
C34 C59A 1.517(2) . ?
C35 C36 1.390(2) . ?
C35 H35 0.9500 . ?
C36 C45 1.402(2) . ?
C37 N6 1.360(2) . ?
C37 C38 1.485(2) . ?
C38 C39 1.388(2) . ?
C38 C43 1.397(2) . ?
C39 C40 1.380(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.401(3) . ?
C41 C44 1.444(3) . ?
C42 C43 1.379(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 N5 1.145(3) . ?
C45 N7 1.331(2) . ?
C45 C46 1.488(2) . ?
C46 C51 1.393(3) . ?
C46 C47 1.397(2) . ?
C47 C48 1.379(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(3) . ?
C49 C52 1.444(3) . ?
C50 C51 1.378(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 N8 1.144(3) . ?
C53 C58 1.380(3) . ?
C53 C54 1.382(3) . ?
C53 N6 1.448(2) . ?
C54 C55 1.391(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.373(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.388(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59A C61A 1.452(5) . ?
C59A C62A 1.50(2) . ?
C59A C60A 1.669(6) . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
N6 N7 1.375(2) . ?
O1A C71A 1.4436 . ?
O1A H1A 0.8400 . ?
O1A H1B 0.8400 . ?
C71A C72A 1.4686 . ?
C71A H71A 0.9900 . ?
C71A H71B 0.9900 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
O1B C71B 1.4351 . ?
O1B H1A 0.8400 . ?
O1B H1B 0.8400 . ?
C71B C72B 1.4637 . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 178.06(19) . . . . ?
C5 C1 C2 C3 0.8(2) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C1 C2 C3 C28 -178.92(18) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C28 C3 C4 C5 178.73(17) . . . . ?
C3 C4 C5 C14 -179.77(19) . . . . ?
C3 C4 C5 C1 -0.2(2) . . . . ?
C6 C1 C5 C4 -178.09(16) . . . . ?
C2 C1 C5 C4 -0.41(19) . . . . ?
C6 C1 C5 C14 1.6(2) . . . . ?
C2 C1 C5 C14 179.30(15) . . . . ?
C2 C1 C6 N2 177.99(18) . . . . ?
C5 C1 C6 N2 -5.0(2) . . . . ?
C2 C1 C6 C7 -8.3(3) . . . . ?
C5 C1 C6 C7 168.71(16) . . . . ?
N2 C6 C7 C8 -111.2(2) . . . . ?
C1 C6 C7 C8 75.1(2) . . . . ?
N2 C6 C7 C12 71.2(2) . . . . ?
C1 C6 C7 C12 -102.5(2) . . . . ?
C12 C7 C8 C9 1.3(3) . . . . ?
C6 C7 C8 C9 -176.25(18) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C9 C10 C11 -2.0(3) . . . . ?
C8 C9 C10 C13 179.12(19) . . . . ?
C9 C10 C11 C12 1.2(3) . . . . ?
C13 C10 C11 C12 -179.87(18) . . . . ?
C10 C11 C12 C7 0.8(3) . . . . ?
C8 C7 C12 C11 -2.1(3) . . . . ?
C6 C7 C12 C11 175.55(17) . . . . ?
C11 C10 C13 N1 -147(10) . . . . ?
C9 C10 C13 N1 32(11) . . . . ?
C4 C5 C14 N3 -178.0(2) . . . . ?
C1 C5 C14 N3 2.4(2) . . . . ?
C4 C5 C14 C15 -1.0(3) . . . . ?
C1 C5 C14 C15 179.39(15) . . . . ?
N3 C14 C15 C16 -149.78(16) . . . . ?
C5 C14 C15 C16 33.0(2) . . . . ?
N3 C14 C15 C20 31.2(2) . . . . ?
C5 C14 C15 C20 -145.97(17) . . . . ?
C20 C15 C16 C17 2.8(2) . . . . ?
C14 C15 C16 C17 -176.26(15) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C19 -2.3(3) . . . . ?
C16 C17 C18 C21 177.02(16) . . . . ?
C17 C18 C19 C20 2.4(3) . . . . ?
C21 C18 C19 C20 -176.91(17) . . . . ?
C18 C19 C20 C15 0.1(3) . . . . ?
C16 C15 C20 C19 -2.7(3) . . . . ?
C14 C15 C20 C19 176.37(16) . . . . ?
C17 C18 C21 N4 -41(9) . . . . ?
C19 C18 C21 N4 138(9) . . . . ?
C27 C22 C23 C24 1.3(3) . . . . ?
N2 C22 C23 C24 -178.54(17) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 C26 C27 1.2(4) . . . . ?
C23 C22 C27 C26 -0.2(4) . . . . ?
N2 C22 C27 C26 179.6(2) . . . . ?
C25 C26 C27 C22 -1.1(4) . . . . ?
C2 C3 C28 C31 114.0(2) . . . . ?
C4 C3 C28 C31 -63.7(3) . . . . ?
C2 C3 C28 C29 -10.0(3) . . . . ?
C4 C3 C28 C29 172.3(2) . . . . ?
C2 C3 C28 C30 -127.0(2) . . . . ?
C4 C3 C28 C30 55.3(3) . . . . ?
C1 C6 N2 N3 4.9(3) . . . . ?
C7 C6 N2 N3 -169.04(16) . . . . ?
C1 C6 N2 C22 -169.86(16) . . . . ?
C7 C6 N2 C22 16.2(2) . . . . ?
C27 C22 N2 C6 -117.0(2) . . . . ?
C23 C22 N2 C6 62.9(2) . . . . ?
C27 C22 N2 N3 67.7(2) . . . . ?
C23 C22 N2 N3 -112.49(19) . . . . ?
C5 C14 N3 N2 -2.8(3) . . . . ?
C15 C14 N3 N2 179.97(14) . . . . ?
C6 N2 N3 C14 -0.9(3) . . . . ?
C22 N2 N3 C14 174.13(16) . . . . ?
C37 C32 C33 C34 -174.05(19) . . . . ?
C36 C32 C33 C34 0.14(19) . . . . ?
C32 C33 C34 C35 -0.8(2) . . . . ?
C32 C33 C34 C59A 175.79(17) . . . . ?
C33 C34 C35 C36 1.2(2) . . . . ?
C59A C34 C35 C36 -175.45(17) . . . . ?
C34 C35 C36 C45 172.29(19) . . . . ?
C34 C35 C36 C32 -1.1(2) . . . . ?
C37 C32 C36 C35 175.85(15) . . . . ?
C33 C32 C36 C35 0.61(19) . . . . ?
C37 C32 C36 C45 1.2(2) . . . . ?
C33 C32 C36 C45 -174.08(15) . . . . ?
C33 C32 C37 N6 172.20(18) . . . . ?
C36 C32 C37 N6 -1.5(2) . . . . ?
C33 C32 C37 C38 -6.3(3) . . . . ?
C36 C32 C37 C38 -179.96(15) . . . . ?
N6 C37 C38 C39 127.25(18) . . . . ?
C32 C37 C38 C39 -54.3(2) . . . . ?
N6 C37 C38 C43 -57.0(2) . . . . ?
C32 C37 C38 C43 121.38(19) . . . . ?
C43 C38 C39 C40 -1.2(3) . . . . ?
C37 C38 C39 C40 174.68(17) . . . . ?
C38 C39 C40 C41 -0.3(3) . . . . ?
C39 C40 C41 C42 1.4(3) . . . . ?
C39 C40 C41 C44 -176.93(18) . . . . ?
C40 C41 C42 C43 -1.1(3) . . . . ?
C44 C41 C42 C43 177.21(18) . . . . ?
C41 C42 C43 C38 -0.3(3) . . . . ?
C39 C38 C43 C42 1.5(3) . . . . ?
C37 C38 C43 C42 -174.14(17) . . . . ?
C40 C41 C44 N5 44(8) . . . . ?
C42 C41 C44 N5 -135(8) . . . . ?
C35 C36 C45 N7 -172.67(19) . . . . ?
C32 C36 C45 N7 0.2(3) . . . . ?
C35 C36 C45 C46 6.5(3) . . . . ?
C32 C36 C45 C46 179.35(15) . . . . ?
N7 C45 C46 C51 45.2(2) . . . . ?
C36 C45 C46 C51 -133.96(19) . . . . ?
N7 C45 C46 C47 -134.29(17) . . . . ?
C36 C45 C46 C47 46.5(2) . . . . ?
C51 C46 C47 C48 -1.9(3) . . . . ?
C45 C46 C47 C48 177.59(16) . . . . ?
C46 C47 C48 C49 1.4(3) . . . . ?
C47 C48 C49 C50 0.1(3) . . . . ?
C47 C48 C49 C52 -179.96(18) . . . . ?
C48 C49 C50 C51 -0.9(3) . . . . ?
C52 C49 C50 C51 179.06(19) . . . . ?
C49 C50 C51 C46 0.4(3) . . . . ?
C47 C46 C51 C50 1.0(3) . . . . ?
C45 C46 C51 C50 -178.48(18) . . . . ?
C50 C49 C52 N8 84(19) . . . . ?
C48 C49 C52 N8 -96(19) . . . . ?
C58 C53 C54 C55 1.4(3) . . . . ?
N6 C53 C54 C55 -176.33(18) . . . . ?
C53 C54 C55 C56 0.1(3) . . . . ?
C54 C55 C56 C57 -1.4(4) . . . . ?
C55 C56 C57 C58 1.1(4) . . . . ?
C54 C53 C58 C57 -1.7(3) . . . . ?
N6 C53 C58 C57 176.08(19) . . . . ?
C56 C57 C58 C53 0.4(4) . . . . ?
C33 C34 C59A C61A -50.6(4) . . . . ?
C35 C34 C59A C61A 125.6(4) . . . . ?
C33 C34 C59A C62A 174.4(8) . . . . ?
C35 C34 C59A C62A -9.4(8) . . . . ?
C33 C34 C59A C60A 63.9(4) . . . . ?
C35 C34 C59A C60A -120.0(3) . . . . ?
C32 C37 N6 N7 0.5(3) . . . . ?
C38 C37 N6 N7 179.00(15) . . . . ?
C32 C37 N6 C53 177.86(16) . . . . ?
C38 C37 N6 C53 -3.7(3) . . . . ?
C58 C53 N6 C37 117.1(2) . . . . ?
C54 C53 N6 C37 -65.1(2) . . . . ?
C58 C53 N6 N7 -65.3(2) . . . . ?
C54 C53 N6 N7 112.53(19) . . . . ?
C36 C45 N7 N6 -1.2(3) . . . . ?
C46 C45 N7 N6 179.64(14) . . . . ?
C37 N6 N7 C45 0.8(2) . . . . ?
C53 N6 N7 C45 -176.74(16) . . . . ?
