#------------------------------------------------------------------------------
#$Date: 2020-09-30 08:16:34 +0300 (Wed, 30 Sep 2020) $
#$Revision: 256852 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/36/2243610.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_2243610
loop_
_publ_author_name
'Kashiwagi, Yukiyasu'
'Kubono, Koji'
'Tamai, Toshiyuki'
_publ_section_title
;
 Crystal structure of
 catena-poly[[[bis(3-oxo-1,3-diphenylprop-1-enolato-κ²O,O')zinc(II)]-μ₂-tris[4-(pyridin-3-yl)phenyl]amine-κ²N:N']
 tetrahydrofuran monosolvate]
;
_journal_coeditor_code           IS5520
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1432
_journal_page_last               1435
_journal_paper_doi               10.1107/S2056989019012350
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Zn (C15 H11 O2)2 (C33 H24 N4)], C4 H8 O'
_chemical_formula_moiety         'C63 H46 N4 O4 Zn, C4 H8 O'
_chemical_formula_sum            'C67 H54 N4 O5 Zn'
_chemical_formula_weight         1060.53
_chemical_name_systematic
'catena-Poly[[[bis(3-oxo-1,3-diphenylprop-1-enolato-κ²O,O')zinc(II)]-μ₂-tris[4-(pyridin-3-yl)phenyl]amine-κ²N:N'] tetrahydrofuran monosolvate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.614(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   27.2823(14)
_cell_length_b                   19.7693(12)
_cell_length_c                   9.9674(5)
_cell_measurement_reflns_used    32853
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     5358.5(5)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2016)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1993)
;
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            51154
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.996
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2216.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     713
_refine_ls_number_reflns         12244
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0403P)²+4.5060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                8421
_reflns_number_total             12244
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            is5520sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243610
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.5000 0.5000 1.0000 0.02737(11) Uani d 1 . .
Zn Zn2 0.0000 0.5000 0.5000 0.02745(11) Uani d 1 . .
O O3 0.46823(7) 0.41755(9) 0.90263(18) 0.0343(4) Uani d 1 . .
O O4 0.45865(7) 0.56001(9) 0.86625(17) 0.0307(4) Uani d 1 . .
O O5 0.06591(7) 0.50291(10) 0.41611(18) 0.0329(4) Uani d 1 . .
O O6 -0.03477(7) 0.53567(9) 0.32255(18) 0.0304(4) Uani d 1 . .
N N8 0.21836(8) 0.75706(11) 1.0755(2) 0.0303(5) Uani d 1 . .
N N9 0.43981(8) 0.50191(11) 1.1341(2) 0.0302(5) Uani d 1 . .
N N10 0.00979(8) 0.60638(11) 0.5743(2) 0.0308(5) Uani d 1 . .
N N11 0.24217(12) 1.13638(14) 1.3238(3) 0.0608(9) Uani d 1 . .
C C12 0.40705(12) 0.33603(15) 0.6141(3) 0.0412(7) Uani d 1 . .
H H12 0.3861 0.3717 0.5807 0.049 Uiso calc 1 . .
C C13 0.40264(14) 0.27253(17) 0.5561(3) 0.0517(9) Uani d 1 . .
H H13 0.3790 0.2649 0.4824 0.062 Uiso calc 1 . .
C C14 0.43237(13) 0.22048(16) 0.6048(4) 0.0535(9) Uani d 1 . .
H H14 0.4299 0.1772 0.5634 0.064 Uiso calc 1 . .
C C15 0.46578(13) 0.23118(16) 0.7136(4) 0.0526(9) Uani d 1 . .
H H15 0.4858 0.1949 0.7487 0.063 Uiso calc 1 . .
C C16 0.47034(11) 0.29448(15) 0.7719(3) 0.0413(7) Uani d 1 . .
H H16 0.4932 0.3014 0.8477 0.050 Uiso calc 1 . .
C C17 0.44182(10) 0.34795(13) 0.7208(3) 0.0310(6) Uani d 1 . .
C C18 0.45079(10) 0.41676(14) 0.7820(3) 0.0304(6) Uani d 1 . .
C C19 0.44048(10) 0.47457(14) 0.7012(3) 0.0314(6) Uani d 1 . .
H H19 0.4296 0.4675 0.6093 0.038 Uiso calc 1 . .
C C20 0.44503(9) 0.54118(13) 0.7465(3) 0.0274(6) Uani d 1 . .
C C21 0.43292(9) 0.59851(13) 0.6508(3) 0.0264(6) Uani d 1 . .
C C22 0.41197(10) 0.65671(14) 0.6995(3) 0.0328(6) Uani d 1 . .
H H22 0.4040 0.6584 0.7905 0.039 Uiso calc 1 . .
C C23 0.40258(12) 0.71197(15) 0.6173(3) 0.0441(8) Uani d 1 . .
H H23 0.3871 0.7509 0.6505 0.053 Uiso calc 1 . .
C C24 0.41568(14) 0.71056(18) 0.4867(4) 0.0576(10) Uani d 1 . .
H H24 0.4101 0.7491 0.4306 0.069 Uiso calc 1 . .
C C25 0.43677(14) 0.65346(18) 0.4373(3) 0.0541(9) Uani d 1 . .
H H25 0.4457 0.6528 0.3471 0.065 Uiso calc 1 . .
C C26 0.44509(11) 0.59711(16) 0.5176(3) 0.0384(7) Uani d 1 . .
H H26 0.4591 0.5575 0.4823 0.046 Uiso calc 1 . .
C C27 0.13575(10) 0.51169(13) 0.1293(3) 0.0322(6) Uani d 1 . .
H H27 0.1099 0.5097 0.0597 0.039 Uiso calc 1 . .
C C28 0.18406(11) 0.50517(15) 0.0978(3) 0.0389(7) Uani d 1 . .
H H28 0.1911 0.4978 0.0072 0.047 Uiso calc 1 . .
C C29 0.22161(11) 0.50935(16) 0.1968(4) 0.0449(8) Uani d 1 . .
H H29 0.2547 0.5051 0.1749 0.054 Uiso calc 1 . .
C C30 0.21144(11) 0.51977(18) 0.3292(4) 0.0480(8) Uani d 1 . .
H H30 0.2376 0.5236 0.3978 0.058 Uiso calc 1 . .
C C31 0.16317(10) 0.52457(15) 0.3615(3) 0.0374(7) Uani d 1 . .
H H31 0.1563 0.5303 0.4527 0.045 Uiso calc 1 . .
C C32 0.12475(10) 0.52116(13) 0.2621(3) 0.0284(6) Uani d 1 . .
C C33 0.07303(10) 0.52595(13) 0.3015(3) 0.0279(6) Uani d 1 . .
C C34 0.03721(10) 0.55579(14) 0.2102(3) 0.0304(6) Uani d 1 . .
H H34 0.0486 0.5761 0.1320 0.037 Uiso calc 1 . .
C C35 -0.01330(9) 0.55847(13) 0.2236(3) 0.0263(6) Uani d 1 . .
C C36 -0.04605(10) 0.59145(13) 0.1145(3) 0.0283(6) Uani d 1 . .
C C37 -0.09199(10) 0.61582(15) 0.1451(3) 0.0346(6) Uani d 1 . .
H H37 -0.1020 0.6103 0.2336 0.042 Uiso calc 1 . .
C C38 -0.12305(11) 0.64781(15) 0.0484(3) 0.0412(7) Uani d 1 . .
H H38 -0.1540 0.6643 0.0711 0.049 Uiso calc 1 . .
C C39 -0.10916(11) 0.65585(16) -0.0810(3) 0.0439(8) Uani d 1 . .
H H39 -0.1302 0.6784 -0.1470 0.053 Uiso calc 1 . .
C C40 -0.06450(12) 0.63083(16) -0.1134(3) 0.0420(7) Uani d 1 . .
H H40 -0.0551 0.6353 -0.2027 0.050 Uiso calc 1 . .
C C41 -0.03314(10) 0.59917(14) -0.0170(3) 0.0339(6) Uani d 1 . .
H H41 -0.0024 0.5825 -0.0408 0.041 Uiso calc 1 . .
C C42 0.25467(9) 0.70554(13) 1.1048(3) 0.0277(6) Uani d 1 . .
C C43 0.27359(10) 0.66926(14) 1.0018(3) 0.0308(6) Uani d 1 . .
H H43 0.2615 0.6770 0.9111 0.037 Uiso calc 1 . .
C C44 0.31018(10) 0.62179(14) 1.0312(3) 0.0301(6) Uani d 1 . .
H H44 0.3236 0.5981 0.9597 0.036 Uiso calc 1 . .
C C45 0.32775(9) 0.60808(13) 1.1632(3) 0.0268(6) Uani d 1 . .
C C46 0.30764(10) 0.64398(14) 1.2660(3) 0.0310(6) Uani d 1 . .
H H46 0.3188 0.6353 1.3571 0.037 Uiso calc 1 . .
C C47 0.27148(10) 0.69210(14) 1.2365(3) 0.0301(6) Uani d 1 . .
H H47 0.2581 0.7161 1.3076 0.036 Uiso calc 1 . .
C C48 0.17551(9) 0.74194(13) 0.9924(3) 0.0258(5) Uani d 1 . .
C C49 0.15424(10) 0.78918(13) 0.9014(3) 0.0299(6) Uani d 1 . .
H H49 0.1680 0.8332 0.8976 0.036 Uiso calc 1 . .
C C50 0.11354(10) 0.77273(13) 0.8170(3) 0.0307(6) Uani d 1 . .
H H50 0.0997 0.8058 0.7559 0.037 Uiso calc 1 . .
C C51 0.09207(9) 0.70849(13) 0.8189(3) 0.0266(6) Uani d 1 . .
C C52 0.11303(9) 0.66233(13) 0.9123(3) 0.0288(6) Uani d 1 . .
H H52 0.0990 0.6185 0.9170 0.035 Uiso calc 1 . .
C C53 0.15362(10) 0.67833(13) 0.9983(3) 0.0286(6) Uani d 1 . .
H H53 0.1667 0.6459 1.0617 0.034 Uiso calc 1 . .
C C54 0.22980(9) 0.82375(13) 1.1193(3) 0.0267(6) Uani d 1 . .
C C55 0.27766(9) 0.84818(13) 1.1208(3) 0.0287(6) Uani d 1 . .
H H55 0.3027 0.8203 1.0893 0.034 Uiso calc 1 . .
C C56 0.28929(10) 0.91228(14) 1.1673(3) 0.0300(6) Uani d 1 . .
H H56 0.3222 0.9280 1.1662 0.036 Uiso calc 1 . .
C C57 0.25386(10) 0.95476(13) 1.2162(3) 0.0281(6) Uani d 1 . .
C C58 0.20597(10) 0.92973(13) 1.2127(3) 0.0302(6) Uani d 1 . .
H H58 0.1809 0.9576 1.2439 0.036 Uiso calc 1 . .
C C59 0.19376(10) 0.86593(14) 1.1655(3) 0.0295(6) Uani d 1 . .
H H59 0.1607 0.8506 1.1643 0.035 Uiso calc 1 . .
C C60 0.36486(9) 0.55430(13) 1.1920(3) 0.0265(6) Uani d 1 . .
C C61 0.40591(10) 0.55061(13) 1.1191(3) 0.0290(6) Uani d 1 . .
H H61 0.4102 0.5849 1.0544 0.035 Uiso calc 1 . .
C C62 0.43328(11) 0.45340(14) 1.2257(3) 0.0338(6) Uani d 1 . .
H H62 0.4569 0.4181 1.2373 0.041 Uiso calc 1 . .
C C63 0.39405(11) 0.45289(15) 1.3029(3) 0.0381(7) Uani d 1 . .
H H63 0.3905 0.4177 1.3663 0.046 Uiso calc 1 . .
C C64 0.35945(10) 0.50436(15) 1.2875(3) 0.0346(6) Uani d 1 . .
H H64 0.3324 0.5054 1.3418 0.041 Uiso calc 1 . .
C C65 0.05086(10) 0.69018(13) 0.7199(3) 0.0294(6) Uani d 1 . .
C C66 0.04572(9) 0.62529(13) 0.6664(3) 0.0289(6) Uani d 1 . .
H H66 0.0692 0.5922 0.6972 0.035 Uiso calc 1 . .
C C67 -0.02290(11) 0.65327(15) 0.5312(3) 0.0383(7) Uani d 1 . .
H H67 -0.0488 0.6408 0.4665 0.046 Uiso calc 1 . .
C C68 -0.02076(12) 0.71905(16) 0.5767(3) 0.0450(8) Uani d 1 . .
H H68 -0.0444 0.7512 0.5424 0.054 Uiso calc 1 . .
C C69 0.01594(11) 0.73772(15) 0.6722(3) 0.0392(7) Uani d 1 . .
H H69 0.0175 0.7828 0.7056 0.047 Uiso calc 1 . .
C C70 0.26721(11) 1.02246(14) 1.2723(3) 0.0339(6) Uani d 1 . .
C C71 0.23316(13) 1.07453(16) 1.2725(3) 0.0464(8) Uani d 1 . .
H H71 0.2009 1.0657 1.2332 0.056 Uiso calc 1 . .
C C72 0.28771(15) 1.14791(19) 1.3772(4) 0.0627(11) Uani d 1 . .
H H72 0.2950 1.1912 1.4152 0.075 Uiso calc 1 . .
C C73 0.32479(14) 1.10082(18) 1.3806(4) 0.0545(9) Uani d 1 . .
H H73 0.3569 1.1117 1.4184 0.065 Uiso calc 1 . .
C C74 0.31441(12) 1.03756(16) 1.3278(3) 0.0418(7) Uani d 1 . .
H H74 0.3395 1.0042 1.3294 0.050 Uiso calc 1 . .
O O7A 0.30876(19) 0.3309(4) 0.3809(5) 0.0718(15) Uani d 0.631(7) A 1
C C75A 0.2656(4) 0.3526(8) 0.4433(8) 0.071(2) Uani d 0.631(7) A 1
H H75A 0.2644 0.4026 0.4491 0.085 Uiso calc 0.631(7) A 1
H H75B 0.2651 0.3335 0.5350 0.085 Uiso calc 0.631(7) A 1
C C76A 0.2224(4) 0.3257(8) 0.3513(9) 0.071(2) Uani d 0.631(7) A 1
H H76A 0.2103 0.2824 0.3859 0.085 Uiso calc 0.631(7) A 1
H H76B 0.1949 0.3587 0.3443 0.085 Uiso calc 0.631(7) A 1
C C77A 0.2426(3) 0.3159(7) 0.2184(9) 0.064(2) Uani d 0.631(7) A 1
H H77A 0.2273 0.3479 0.1511 0.076 Uiso calc 0.631(7) A 1
H H77B 0.2366 0.2692 0.1854 0.076 Uiso calc 0.631(7) A 1
C C78A 0.2966(4) 0.3293(12) 0.2427(12) 0.072(3) Uani d 0.631(7) A 1
H H78A 0.3154 0.2932 0.2010 0.087 Uiso calc 0.631(7) A 1
H H78B 0.3049 0.3731 0.2020 0.087 Uiso calc 0.631(7) A 1
O O7B 0.3004(4) 0.3737(6) 0.3829(10) 0.0718(15) Uani d 0.369(7) A 2
C C75B 0.2723(7) 0.3464(15) 0.4837(14) 0.071(2) Uani d 0.369(7) A 2
H H75C 0.2667 0.3807 0.5533 0.085 Uiso calc 0.369(7) A 2
H H75D 0.2890 0.3067 0.5274 0.085 Uiso calc 0.369(7) A 2
C C76B 0.2240(7) 0.3260(16) 0.4069(17) 0.071(2) Uani d 0.369(7) A 2
H H76C 0.2128 0.2816 0.4389 0.085 Uiso calc 0.369(7) A 2
H H76D 0.1982 0.3601 0.4196 0.085 Uiso calc 0.369(7) A 2
C C77B 0.2343(7) 0.3219(14) 0.2619(18) 0.064(2) Uani d 0.369(7) A 2
H H77C 0.2140 0.3549 0.2071 0.076 Uiso calc 0.369(7) A 2
H H77D 0.2276 0.2759 0.2257 0.076 Uiso calc 0.369(7) A 2
C C78B 0.2879(8) 0.339(2) 0.263(2) 0.072(3) Uani d 0.369(7) A 2
H H78C 0.3077 0.2970 0.2592 0.087 Uiso calc 0.369(7) A 2
H H78D 0.2940 0.3674 0.1845 0.087 Uiso calc 0.369(7) A 2
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(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
O3 Zn1 O3 3_667 . 180.0 ?
O3 Zn1 O4 3_667 . 92.14(8) ?
O3 Zn1 O4 . . 87.87(8) ?
O3 Zn1 O4 3_667 3_667 87.86(8) ?
O3 Zn1 O4 . 3_667 92.14(8) ?
O4 Zn1 O4 . 3_667 180.0 ?
O3 Zn1 N9 3_667 3_667 89.62(8) ?
O3 Zn1 N9 . 3_667 90.38(8) ?
O4 Zn1 N9 . 3_667 90.77(8) ?
O4 Zn1 N9 3_667 3_667 89.23(8) ?
O3 Zn1 N9 3_667 . 90.38(8) ?
O3 Zn1 N9 . . 89.62(8) ?
O4 Zn1 N9 . . 89.23(8) ?
O4 Zn1 N9 3_667 . 90.77(8) ?
N9 Zn1 N9 3_667 . 180.00(7) ?
O5 Zn2 O5 . 3_566 180.0 ?
O5 Zn2 O6 . 3_566 90.08(7) ?
O5 Zn2 O6 3_566 3_566 89.92(7) ?
O5 Zn2 O6 . . 89.92(7) ?
O5 Zn2 O6 3_566 . 90.08(7) ?
O6 Zn2 O6 3_566 . 180.0 ?
O5 Zn2 N10 . . 91.34(8) ?
O5 Zn2 N10 3_566 . 88.66(8) ?
O6 Zn2 N10 3_566 . 90.18(8) ?
O6 Zn2 N10 . . 89.82(8) ?
O5 Zn2 N10 . 3_566 88.66(8) ?
O5 Zn2 N10 3_566 3_566 91.34(8) ?
O6 Zn2 N10 3_566 3_566 89.82(8) ?
O6 Zn2 N10 . 3_566 90.18(8) ?
N10 Zn2 N10 . 3_566 180.0 ?
C18 O3 Zn1 . . 125.10(17) ?
C20 O4 Zn1 . . 122.82(16) ?
C33 O5 Zn2 . . 125.89(18) ?
C35 O6 Zn2 . . 125.35(17) ?
C48 N8 C54 . . 122.0(2) ?
C48 N8 C42 . . 119.7(2) ?
C54 N8 C42 . . 117.8(2) ?
C61 N9 C62 . . 117.5(2) ?
C61 N9 Zn1 . . 119.27(18) ?
C62 N9 Zn1 . . 123.11(18) ?
C67 N10 C66 . . 117.4(2) ?
C67 N10 Zn2 . . 119.21(19) ?
C66 N10 Zn2 . . 123.32(18) ?
C72 N11 C71 . . 116.5(3) ?
C13 C12 C17 . . 120.4(3) ?
C13 C12 H12 . . 119.8 ?
C17 C12 H12 . . 119.8 ?
C14 C13 C12 . . 120.2(3) ?
C14 C13 H13 . . 119.9 ?
C12 C13 H13 . . 119.9 ?
C13 C14 C15 . . 119.9(3) ?
C13 C14 H14 . . 120.1 ?
C15 C14 H14 . . 120.1 ?
C14 C15 C16 . . 120.2(3) ?
C14 C15 H15 . . 119.9 ?
C16 C15 H15 . . 119.9 ?
C15 C16 C17 . . 120.5(3) ?
C15 C16 H16 . . 119.7 ?
C17 C16 H16 . . 119.7 ?
C16 C17 C12 . . 118.8(3) ?
C16 C17 C18 . . 118.2(3) ?
C12 C17 C18 . . 123.0(3) ?
O3 C18 C19 . . 125.3(3) ?
O3 C18 C17 . . 115.9(2) ?
C19 C18 C17 . . 118.8(2) ?
C20 C19 C18 . . 124.8(2) ?
C20 C19 H19 . . 117.6 ?
C18 C19 H19 . . 117.6 ?
O4 C20 C19 . . 126.1(2) ?
O4 C20 C21 . . 114.0(2) ?
C19 C20 C21 . . 119.9(2) ?
C22 C21 C26 . . 119.0(3) ?
C22 C21 C20 . . 118.6(2) ?
C26 C21 C20 . . 122.2(2) ?
C23 C22 C21 . . 120.7(3) ?
C23 C22 H22 . . 119.6 ?
C21 C22 H22 . . 119.6 ?
C22 C23 C24 . . 119.7(3) ?
C22 C23 H23 . . 120.1 ?
C24 C23 H23 . . 120.1 ?
C25 C24 C23 . . 120.2(3) ?
C25 C24 H24 . . 119.9 ?
C23 C24 H24 . . 119.9 ?
C24 C25 C26 . . 120.6(3) ?
C24 C25 H25 . . 119.7 ?
C26 C25 H25 . . 119.7 ?
C25 C26 C21 . . 119.7(3) ?
C25 C26 H26 . . 120.1 ?
C21 C26 H26 . . 120.1 ?
C28 C27 C32 . . 120.6(3) ?
C28 C27 H27 . . 119.7 ?
C32 C27 H27 . . 119.7 ?
C29 C28 C27 . . 120.2(3) ?
C29 C28 H28 . . 119.9 ?
C27 C28 H28 . . 119.9 ?
C28 C29 C30 . . 120.0(3) ?
C28 C29 H29 . . 120.0 ?
C30 C29 H29 . . 120.0 ?
C31 C30 C29 . . 119.9(3) ?
C31 C30 H30 . . 120.0 ?
C29 C30 H30 . . 120.0 ?
C30 C31 C32 . . 120.7(3) ?
C30 C31 H31 . . 119.7 ?
C32 C31 H31 . . 119.7 ?
C31 C32 C27 . . 118.5(2) ?
C31 C32 C33 . . 119.0(2) ?
C27 C32 C33 . . 122.5(3) ?
O5 C33 C34 . . 125.9(2) ?
O5 C33 C32 . . 115.6(2) ?
C34 C33 C32 . . 118.4(2) ?
C35 C34 C33 . . 126.4(2) ?
C35 C34 H34 . . 116.8 ?
C33 C34 H34 . . 116.8 ?
O6 C35 C34 . . 125.5(2) ?
O6 C35 C36 . . 115.6(2) ?
C34 C35 C36 . . 118.9(2) ?
C41 C36 C37 . . 117.8(3) ?
C41 C36 C35 . . 123.3(2) ?
C37 C36 C35 . . 118.9(2) ?
C38 C37 C36 . . 121.0(3) ?
C38 C37 H37 . . 119.5 ?
C36 C37 H37 . . 119.5 ?
C39 C38 C37 . . 120.3(3) ?
C39 C38 H38 . . 119.9 ?
C37 C38 H38 . . 119.9 ?
C40 C39 C38 . . 119.4(3) ?
C40 C39 H39 . . 120.3 ?
C38 C39 H39 . . 120.3 ?
C39 C40 C41 . . 120.6(3) ?
C39 C40 H40 . . 119.7 ?
C41 C40 H40 . . 119.7 ?
C40 C41 C36 . . 121.0(3) ?
C40 C41 H41 . . 119.5 ?
C36 C41 H41 . . 119.5 ?
C47 C42 C43 . . 119.3(2) ?
C47 C42 N8 . . 120.1(2) ?
C43 C42 N8 . . 120.6(2) ?
C44 C43 C42 . . 120.0(3) ?
C44 C43 H43 . . 120.0 ?
C42 C43 H43 . . 120.0 ?
C43 C44 C45 . . 121.4(2) ?
C43 C44 H44 . . 119.3 ?
C45 C44 H44 . . 119.3 ?
C44 C45 C46 . . 118.0(2) ?
C44 C45 C60 . . 120.1(2) ?
C46 C45 C60 . . 121.8(2) ?
C47 C46 C45 . . 120.6(2) ?
C47 C46 H46 . . 119.7 ?
C45 C46 H46 . . 119.7 ?
C42 C47 C46 . . 120.7(2) ?
C42 C47 H47 . . 119.7 ?
C46 C47 H47 . . 119.7 ?
C53 C48 C49 . . 118.2(2) ?
C53 C48 N8 . . 120.3(2) ?
C49 C48 N8 . . 121.5(2) ?
C50 C49 C48 . . 120.8(2) ?
C50 C49 H49 . . 119.6 ?
C48 C49 H49 . . 119.6 ?
C49 C50 C51 . . 121.6(3) ?
C49 C50 H50 . . 119.2 ?
C51 C50 H50 . . 119.2 ?
C52 C51 C50 . . 117.0(2) ?
C52 C51 C65 . . 122.3(2) ?
C50 C51 C65 . . 120.6(2) ?
C53 C52 C51 . . 122.0(2) ?
C53 C52 H52 . . 119.0 ?
C51 C52 H52 . . 119.0 ?
C52 C53 C48 . . 120.3(2) ?
C52 C53 H53 . . 119.8 ?
C48 C53 H53 . . 119.8 ?
C55 C54 C59 . . 118.3(2) ?
C55 C54 N8 . . 120.7(2) ?
C59 C54 N8 . . 121.0(2) ?
C56 C55 C54 . . 120.9(2) ?
C56 C55 H55 . . 119.6 ?
C54 C55 H55 . . 119.6 ?
C55 C56 C57 . . 121.5(2) ?
C55 C56 H56 . . 119.2 ?
C57 C56 H56 . . 119.2 ?
C58 C57 C56 . . 116.8(2) ?
C58 C57 C70 . . 122.0(2) ?
C56 C57 C70 . . 121.2(2) ?
C59 C58 C57 . . 122.2(2) ?
C59 C58 H58 . . 118.9 ?
C57 C58 H58 . . 118.9 ?
C58 C59 C54 . . 120.2(2) ?
C58 C59 H59 . . 119.9 ?
C54 C59 H59 . . 119.9 ?
C61 C60 C64 . . 117.2(2) ?
C61 C60 C45 . . 120.3(2) ?
C64 C60 C45 . . 122.4(2) ?
N9 C61 C60 . . 124.2(2) ?
N9 C61 H61 . . 117.9 ?
C60 C61 H61 . . 117.9 ?
N9 C62 C63 . . 122.7(3) ?
N9 C62 H62 . . 118.7 ?
C63 C62 H62 . . 118.7 ?
C62 C63 C64 . . 119.2(3) ?
C62 C63 H63 . . 120.4 ?
C64 C63 H63 . . 120.4 ?
C60 C64 C63 . . 119.2(2) ?
C60 C64 H64 . . 120.4 ?
C63 C64 H64 . . 120.4 ?
C66 C65 C69 . . 116.5(3) ?
C66 C65 C51 . . 121.9(2) ?
C69 C65 C51 . . 121.6(2) ?
N10 C66 C65 . . 124.4(2) ?
N10 C66 H66 . . 117.8 ?
C65 C66 H66 . . 117.8 ?
N10 C67 C68 . . 122.8(3) ?
N10 C67 H67 . . 118.6 ?
C68 C67 H67 . . 118.6 ?
C69 C68 C67 . . 119.4(3) ?
C69 C68 H68 . . 120.3 ?
C67 C68 H68 . . 120.3 ?
C68 C69 C65 . . 119.6(3) ?
C68 C69 H69 . . 120.2 ?
C65 C69 H69 . . 120.2 ?
C71 C70 C74 . . 116.0(3) ?
C71 C70 C57 . . 121.7(3) ?
C74 C70 C57 . . 122.3(3) ?
N11 C71 C70 . . 125.1(3) ?
N11 C71 H71 . . 117.4 ?
C70 C71 H71 . . 117.4 ?
N11 C72 C73 . . 123.7(3) ?
N11 C72 H72 . . 118.1 ?
C73 C72 H72 . . 118.1 ?
C72 C73 C74 . . 118.5(3) ?
C72 C73 H73 . . 120.7 ?
C74 C73 H73 . . 120.7 ?
C73 C74 C70 . . 120.1(3) ?
C73 C74 H74 . . 119.9 ?
C70 C74 H74 . . 119.9 ?
C78A O7A C75A . . 107.2(7) ?
O7A C75A C76A . . 104.8(8) ?
O7A C75A H75A . . 110.8 ?
C76A C75A H75A . . 110.8 ?
O7A C75A H75B . . 110.8 ?
C76A C75A H75B . . 110.8 ?
H75A C75A H75B . . 108.9 ?
C77A C76A C75A . . 104.7(6) ?
C77A C76A H76A . . 110.8 ?
C75A C76A H76A . . 110.8 ?
C77A C76A H76B . . 110.8 ?
C75A C76A H76B . . 110.8 ?
H76A C76A H76B . . 108.9 ?
C76A C77A C78A . . 105.3(7) ?
C76A C77A H77A . . 110.7 ?
C78A C77A H77A . . 110.7 ?
C76A C77A H77B . . 110.7 ?
C78A C77A H77B . . 110.7 ?
H77A C77A H77B . . 108.8 ?
O7A C78A C77A . . 108.5(8) ?
O7A C78A H78A . . 110.0 ?
C77A C78A H78A . . 110.0 ?
O7A C78A H78B . . 110.0 ?
C77A C78A H78B . . 110.0 ?
H78A C78A H78B . . 108.4 ?
C78B O7B C75B . . 108.0(16) ?
O7B C75B C76B . . 103.9(11) ?
O7B C75B H75C . . 111.0 ?
C76B C75B H75C . . 111.0 ?
O7B C75B H75D . . 111.0 ?
C76B C75B H75D . . 111.0 ?
H75C C75B H75D . . 109.0 ?
C77B C76B C75B . . 106.1(11) ?
C77B C76B H76C . . 110.5 ?
C75B C76B H76C . . 110.5 ?
C77B C76B H76D . . 110.5 ?
C75B C76B H76D . . 110.5 ?
H76C C76B H76D . . 108.7 ?
C76B C77B C78B . . 103.9(12) ?
C76B C77B H77C . . 111.0 ?
C78B C77B H77C . . 111.0 ?
C76B C77B H77D . . 111.0 ?
C78B C77B H77D . . 111.0 ?
H77C C77B H77D . . 109.0 ?
O7B C78B C77B . . 106.7(12) ?
O7B C78B H78C . . 110.4 ?
C77B C78B H78C . . 110.4 ?
O7B C78B H78D . . 110.4 ?
C77B C78B H78D . . 110.4 ?
H78C C78B H78D . . 108.6 ?
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
Zn1 O3 3_667 2.0528(19) ?
Zn1 O3 . 2.0529(19) ?
Zn1 O4 . 2.0531(18) ?
Zn1 O4 3_667 2.0531(18) ?
Zn1 N9 3_667 2.199(2) ?
Zn1 N9 . 2.199(2) ?
Zn2 O5 . 2.0440(17) ?
Zn2 O5 3_566 2.0440(17) ?
Zn2 O6 3_566 2.0628(18) ?
Zn2 O6 . 2.0629(18) ?
Zn2 N10 . 2.238(2) ?
Zn2 N10 3_566 2.238(2) ?
O3 C18 . 1.257(3) ?
O4 C20 . 1.276(3) ?
O5 C33 . 1.260(3) ?
O6 C35 . 1.270(3) ?
N8 C48 . 1.409(3) ?
N8 C54 . 1.416(3) ?
N8 C42 . 1.434(3) ?
N9 C61 . 1.335(3) ?
N9 C62 . 1.346(3) ?
N10 C67 . 1.333(4) ?
N10 C66 . 1.341(3) ?
N11 C72 . 1.331(5) ?
N11 C71 . 1.340(4) ?
C12 C13 . 1.383(4) ?
C12 C17 . 1.387(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.374(5) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.376(5) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.381(4) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.385(4) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.503(4) ?
C18 C19 . 1.413(4) ?
C19 C20 . 1.395(4) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.501(4) ?
C21 C22 . 1.390(4) ?
C21 C26 . 1.395(4) ?
C22 C23 . 1.377(4) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.377(5) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.376(5) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.380(4) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 C28 . 1.385(4) ?
C27 C32 . 1.394(4) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.366(4) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.386(5) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.384(4) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.385(4) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.498(4) ?
C33 C34 . 1.410(4) ?
C34 C35 . 1.396(4) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.500(4) ?
C36 C41 . 1.392(4) ?
C36 C37 . 1.399(4) ?
C37 C38 . 1.384(4) ?
C37 H37 . 0.9500 ?
C38 C39 . 1.383(4) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.377(4) ?
C39 H39 . 0.9500 ?
C40 C41 . 1.384(4) ?
C40 H40 . 0.9500 ?
C41 H41 . 0.9500 ?
C42 C47 . 1.381(4) ?
C42 C43 . 1.386(4) ?
C43 C44 . 1.384(4) ?
C43 H43 . 0.9500 ?
C44 C45 . 1.390(4) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.395(3) ?
C45 C60 . 1.480(4) ?
C46 C47 . 1.385(4) ?
C46 H46 . 0.9500 ?
C47 H47 . 0.9500 ?
C48 C53 . 1.395(4) ?
C48 C49 . 1.396(4) ?
C49 C50 . 1.377(4) ?
C49 H49 . 0.9500 ?
C50 C51 . 1.399(4) ?
C50 H50 . 0.9500 ?
C51 C52 . 1.393(4) ?
C51 C65 . 1.480(4) ?
C52 C53 . 1.381(4) ?
C52 H52 . 0.9500 ?
C53 H53 . 0.9500 ?
C54 C55 . 1.391(4) ?
C54 C59 . 1.395(4) ?
C55 C56 . 1.378(4) ?
C55 H55 . 0.9500 ?
C56 C57 . 1.397(4) ?
C56 H56 . 0.9500 ?
C57 C58 . 1.395(4) ?
C57 C70 . 1.485(4) ?
C58 C59 . 1.378(4) ?
C58 H58 . 0.9500 ?
C59 H59 . 0.9500 ?
C60 C61 . 1.385(4) ?
C60 C64 . 1.388(4) ?
C61 H61 . 0.9500 ?
C62 C63 . 1.367(4) ?
C62 H62 . 0.9500 ?
C63 C64 . 1.388(4) ?
C63 H63 . 0.9500 ?
C64 H64 . 0.9500 ?
C65 C66 . 1.392(4) ?
C65 C69 . 1.394(4) ?
C66 H66 . 0.9500 ?
C67 C68 . 1.377(4) ?
C67 H67 . 0.9500 ?
C68 C69 . 1.376(4) ?
C68 H68 . 0.9500 ?
C69 H69 . 0.9500 ?
C70 C71 . 1.387(4) ?
C70 C74 . 1.393(4) ?
C71 H71 . 0.9500 ?
C72 C73 . 1.373(5) ?
C72 H72 . 0.9500 ?
C73 C74 . 1.377(4) ?
C73 H73 . 0.9500 ?
C74 H74 . 0.9500 ?
O7A C78A . 1.391(12) ?
O7A C75A . 1.441(11) ?
C75A C76A . 1.529(9) ?
C75A H75A . 0.9900 ?
C75A H75B . 0.9900 ?
C76A C77A . 1.489(8) ?
C76A H76A . 0.9900 ?
C76A H76B . 0.9900 ?
C77A C78A . 1.496(9) ?
C77A H77A . 0.9900 ?
C77A H77B . 0.9900 ?
C78A H78A . 0.9900 ?
C78A H78B . 0.9900 ?
O7B C78B . 1.399(15) ?
O7B C75B . 1.418(14) ?
C75B C76B . 1.525(14) ?
C75B H75C . 0.9900 ?
C75B H75D . 0.9900 ?
C76B C77B . 1.496(13) ?
C76B H76C . 0.9900 ?
C76B H76D . 0.9900 ?
C77B C78B . 1.500(14) ?
C77B H77C . 0.9900 ?
C77B H77D . 0.9900 ?
C78B H78C . 0.9900 ?
C78B H78D . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C13 H13 O7A . . . 0.95 2.47 3.197(7) 134 yes
C40 H40 Cg1 . . 1_554 0.95 2.74 3.594(3) 150 yes
C43 H43 Cg2 . . 4_564 0.95 2.78 3.572(3) 142 yes
C68 H68 Cg3 . . 4_565 0.95 2.65 3.513(3) 152 yes
C75B H75C Cg4 . . 4_564 0.99 2.78 3.649(17) 146 yes
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
C17 C12 C13 C14 . . . . 0.7(5) ?
C12 C13 C14 C15 . . . . 1.6(5) ?
C13 C14 C15 C16 . . . . -1.6(5) ?
C14 C15 C16 C17 . . . . -0.7(5) ?
C15 C16 C17 C12 . . . . 3.0(4) ?
C15 C16 C17 C18 . . . . -175.8(3) ?
C13 C12 C17 C16 . . . . -3.0(4) ?
C13 C12 C17 C18 . . . . 175.7(3) ?
Zn1 O3 C18 C19 . . . . -14.1(4) ?
Zn1 O3 C18 C17 . . . . 164.23(17) ?
C16 C17 C18 O3 . . . . -26.9(4) ?
C12 C17 C18 O3 . . . . 154.4(3) ?
C16 C17 C18 C19 . . . . 151.6(3) ?
C12 C17 C18 C19 . . . . -27.1(4) ?
O3 C18 C19 C20 . . . . -4.6(5) ?
C17 C18 C19 C20 . . . . 177.1(3) ?
Zn1 O4 C20 C19 . . . . 22.9(4) ?
Zn1 O4 C20 C21 . . . . -157.62(16) ?
C18 C19 C20 O4 . . . . -0.5(5) ?
C18 C19 C20 C21 . . . . -180.0(2) ?
O4 C20 C21 C22 . . . . -33.9(3) ?
C19 C20 C21 C22 . . . . 145.6(3) ?
O4 C20 C21 C26 . . . . 141.5(3) ?
C19 C20 C21 C26 . . . . -39.0(4) ?
C26 C21 C22 C23 . . . . 1.0(4) ?
C20 C21 C22 C23 . . . . 176.6(3) ?
C21 C22 C23 C24 . . . . -2.3(5) ?
C22 C23 C24 C25 . . . . 1.9(5) ?
C23 C24 C25 C26 . . . . -0.1(6) ?
C24 C25 C26 C21 . . . . -1.3(5) ?
C22 C21 C26 C25 . . . . 0.8(4) ?
C20 C21 C26 C25 . . . . -174.6(3) ?
C32 C27 C28 C29 . . . . -1.3(4) ?
C27 C28 C29 C30 . . . . 0.3(5) ?
C28 C29 C30 C31 . . . . 1.3(5) ?
C29 C30 C31 C32 . . . . -2.0(5) ?
C30 C31 C32 C27 . . . . 1.0(4) ?
C30 C31 C32 C33 . . . . 179.5(3) ?
C28 C27 C32 C31 . . . . 0.6(4) ?
C28 C27 C32 C33 . . . . -177.7(2) ?
Zn2 O5 C33 C34 . . . . 1.8(4) ?
Zn2 O5 C33 C32 . . . . -178.96(16) ?
C31 C32 C33 O5 . . . . -30.8(4) ?
C27 C32 C33 O5 . . . . 147.5(3) ?
C31 C32 C33 C34 . . . . 148.5(3) ?
C27 C32 C33 C34 . . . . -33.1(4) ?
O5 C33 C34 C35 . . . . -7.6(5) ?
C32 C33 C34 C35 . . . . 173.1(2) ?
Zn2 O6 C35 C34 . . . . 8.4(4) ?
Zn2 O6 C35 C36 . . . . -170.81(16) ?
C33 C34 C35 O6 . . . . 1.9(4) ?
C33 C34 C35 C36 . . . . -178.9(3) ?
O6 C35 C36 C41 . . . . -158.3(3) ?
C34 C35 C36 C41 . . . . 22.5(4) ?
O6 C35 C36 C37 . . . . 21.6(3) ?
C34 C35 C36 C37 . . . . -157.6(3) ?
C41 C36 C37 C38 . . . . -1.4(4) ?
C35 C36 C37 C38 . . . . 178.7(3) ?
C36 C37 C38 C39 . . . . 0.4(5) ?
C37 C38 C39 C40 . . . . 1.0(5) ?
C38 C39 C40 C41 . . . . -1.4(5) ?
C39 C40 C41 C36 . . . . 0.4(4) ?
C37 C36 C41 C40 . . . . 1.0(4) ?
C35 C36 C41 C40 . . . . -179.1(3) ?
C48 N8 C42 C47 . . . . -128.3(3) ?
C54 N8 C42 C47 . . . . 58.8(3) ?
C48 N8 C42 C43 . . . . 52.4(3) ?
C54 N8 C42 C43 . . . . -120.5(3) ?
C47 C42 C43 C44 . . . . -2.2(4) ?
N8 C42 C43 C44 . . . . 177.1(2) ?
C42 C43 C44 C45 . . . . 1.7(4) ?
C43 C44 C45 C46 . . . . -0.4(4) ?
C43 C44 C45 C60 . . . . 176.5(2) ?
C44 C45 C46 C47 . . . . -0.4(4) ?
C60 C45 C46 C47 . . . . -177.3(3) ?
C43 C42 C47 C46 . . . . 1.4(4) ?
N8 C42 C47 C46 . . . . -178.0(2) ?
C45 C46 C47 C42 . . . . -0.1(4) ?
C54 N8 C48 C53 . . . . -151.5(2) ?
C42 N8 C48 C53 . . . . 35.9(3) ?
C54 N8 C48 C49 . . . . 29.4(4) ?
C42 N8 C48 C49 . . . . -143.2(2) ?
C53 C48 C49 C50 . . . . -1.8(4) ?
N8 C48 C49 C50 . . . . 177.3(2) ?
C48 C49 C50 C51 . . . . -0.1(4) ?
C49 C50 C51 C52 . . . . 1.4(4) ?
C49 C50 C51 C65 . . . . -175.0(2) ?
C50 C51 C52 C53 . . . . -0.9(4) ?
C65 C51 C52 C53 . . . . 175.5(2) ?
C51 C52 C53 C48 . . . . -0.9(4) ?
C49 C48 C53 C52 . . . . 2.3(4) ?
N8 C48 C53 C52 . . . . -176.8(2) ?
C48 N8 C54 C55 . . . . -138.1(3) ?
C42 N8 C54 C55 . . . . 34.6(4) ?
C48 N8 C54 C59 . . . . 43.6(4) ?
C42 N8 C54 C59 . . . . -143.6(3) ?
C59 C54 C55 C56 . . . . 0.3(4) ?
N8 C54 C55 C56 . . . . -177.9(2) ?
C54 C55 C56 C57 . . . . 0.8(4) ?
C55 C56 C57 C58 . . . . -1.4(4) ?
C55 C56 C57 C70 . . . . 177.0(3) ?
C56 C57 C58 C59 . . . . 0.9(4) ?
C70 C57 C58 C59 . . . . -177.5(3) ?
C57 C58 C59 C54 . . . . 0.2(4) ?
C55 C54 C59 C58 . . . . -0.8(4) ?
N8 C54 C59 C58 . . . . 177.4(2) ?
C44 C45 C60 C61 . . . . 47.1(4) ?
C46 C45 C60 C61 . . . . -136.1(3) ?
C44 C45 C60 C64 . . . . -130.2(3) ?
C46 C45 C60 C64 . . . . 46.6(4) ?
C62 N9 C61 C60 . . . . 0.2(4) ?
Zn1 N9 C61 C60 . . . . 175.8(2) ?
C64 C60 C61 N9 . . . . 0.9(4) ?
C45 C60 C61 N9 . . . . -176.6(3) ?
C61 N9 C62 C63 . . . . -0.5(4) ?
Zn1 N9 C62 C63 . . . . -175.9(2) ?
N9 C62 C63 C64 . . . . -0.3(5) ?
C61 C60 C64 C63 . . . . -1.7(4) ?
C45 C60 C64 C63 . . . . 175.7(3) ?
C62 C63 C64 C60 . . . . 1.5(4) ?
C52 C51 C65 C66 . . . . -32.2(4) ?
C50 C51 C65 C66 . . . . 144.0(3) ?
C52 C51 C65 C69 . . . . 149.8(3) ?
C50 C51 C65 C69 . . . . -34.0(4) ?
C67 N10 C66 C65 . . . . 0.3(4) ?
Zn2 N10 C66 C65 . . . . -176.1(2) ?
C69 C65 C66 N10 . . . . -0.3(4) ?
C51 C65 C66 N10 . . . . -178.4(2) ?
C66 N10 C67 C68 . . . . 0.4(4) ?
Zn2 N10 C67 C68 . . . . 177.0(2) ?
N10 C67 C68 C69 . . . . -1.2(5) ?
C67 C68 C69 C65 . . . . 1.1(5) ?
C66 C65 C69 C68 . . . . -0.4(4) ?
C51 C65 C69 C68 . . . . 177.7(3) ?
C58 C57 C70 C71 . . . . -27.2(4) ?
C56 C57 C70 C71 . . . . 154.5(3) ?
C58 C57 C70 C74 . . . . 152.7(3) ?
C56 C57 C70 C74 . . . . -25.6(4) ?
C72 N11 C71 C70 . . . . 0.7(5) ?
C74 C70 C71 N11 . . . . -1.5(5) ?
C57 C70 C71 N11 . . . . 178.5(3) ?
C71 N11 C72 C73 . . . . 0.7(6) ?
N11 C72 C73 C74 . . . . -1.1(6) ?
C72 C73 C74 C70 . . . . 0.2(5) ?
C71 C70 C74 C73 . . . . 1.0(4) ?
C57 C70 C74 C73 . . . . -179.0(3) ?
C78A O7A C75A C76A . . . . 31.5(15) ?
O7A C75A C76A C77A . . . . -22.7(14) ?
C75A C76A C77A C78A . . . . 6.4(17) ?
C75A O7A C78A C77A . . . . -28.1(18) ?
C76A C77A C78A O7A . . . . 12.8(19) ?
C78B O7B C75B C76B . . . . -33(3) ?
O7B C75B C76B C77B . . . . 19(3) ?
C75B C76B C77B C78B . . . . 1(3) ?
C75B O7B C78B C77B . . . . 35(3) ?
C76B C77B C78B O7B . . . . -21(4) ?

_cod_database_fobs_code 2243610
