#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/31/7003194.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_7003194
loop_
_publ_author_name
'Heinze, Katja'
'Reinhart, Anja'
_publ_section_title
;
 Structural and photophysical studies of trans-AB2C-substituted
 porphyrin ligands and their zinc and copper complexes
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              469
_journal_page_last               480
_journal_paper_doi               10.1039/b713779f
_journal_year                    2008
_chemical_formula_moiety         'C50 H35.5 N5 O5 Zn, C2 H4 O0.5'
_chemical_formula_sum            'C52 H39.5 N5 O5.5 Zn'
_chemical_formula_weight         887.76
_chemical_melting_point          205
_chemical_name_common
;
(5-(4-nitrophenyl)-15-(carbomethoxyphenyl)-10,20-
bis(phenyl)porphyrinato) (tetrahydrofuran)zinc(ii)
;
_chemical_name_systematic
;
[5-(4-nitrophenyl)-15-(carbomethoxyphenyl)-10,20-bis(phenyl)porphyrinato]
(tetrahydrofuran)zinc(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 101.6760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.8840(8)
_cell_length_b                   31.4296(19)
_cell_length_c                   21.9485(13)
_cell_measurement_temperature    100
_cell_volume                     8703.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker AXS Smart1000'
_diffrn_measurement_method       'O-Scan '
_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  0.1374
_diffrn_reflns_av_sigmaI/netI    0.1351
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            216499
_diffrn_reflns_theta_full        32.20
_diffrn_reflns_theta_max         32.20
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3684
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.902
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         14625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.2113
_refine_ls_R_factor_gt           0.0959
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1731P)²+27.9828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2344
_refine_ls_wR_factor_ref         0.3360
_reflns_number_gt                7230
_reflns_number_total             14625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713779f.txt
_cod_data_source_block           ar221
_cod_original_sg_symbol_H-M      I2/a
_cod_original_formula_sum        'C52 H39.50 N5 O5.50 Zn'
_cod_database_code               7003194
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
Zn1 Zn 0.62198(4) 0.122075(15) 0.31107(3) 0.02252(17) Uani 1 1 d . . .
O1 O -0.0005(5) 0.0515(2) -0.0112(2) 0.0786(18) Uani 1 1 d . . .
O2 O -0.0804(4) 0.0407(2) 0.0669(3) 0.0770(18) Uani 1 1 d . . .
O3 O 1.2527(4) 0.23688(18) 0.5915(2) 0.0619(14) Uani 1 1 d . . .
O4 O 1.1833(4) 0.2089(2) 0.6620(2) 0.0790(19) Uani 1 1 d . . .
O5 O 0.7031(3) 0.11190(11) 0.23649(18) 0.0344(8) Uani 1 1 d . C .
N1 N 0.4943(3) 0.15325(11) 0.25791(19) 0.0265(8) Uani 1 1 d . . .
N2 N 0.6852(3) 0.18003(11) 0.3426(2) 0.0253(8) Uani 1 1 d . . .
N3 N 0.7284(3) 0.09291(11) 0.38214(19) 0.0230(8) Uani 1 1 d . . .
N4 N 0.5364(3) 0.06640(11) 0.29811(18) 0.0227(8) Uani 1 1 d . . .
N5 N 1.1826(4) 0.21741(17) 0.6074(3) 0.0419(12) Uani 1 1 d . D .
C1 C 0.4108(4) 0.13394(16) 0.2194(2) 0.0299(10) Uani 1 1 d . . .
C2 C 0.3493(5) 0.16629(17) 0.1803(3) 0.0379(13) Uani 1 1 d . . .
H2 H 0.2869 0.1616 0.1496 0.047(4) Uiso 1 1 calc R . .
C3 C 0.3971(5) 0.20402(17) 0.1956(3) 0.0401(13) Uani 1 1 d . . .
H3 H 0.3755 0.2308 0.1773 0.047(4) Uiso 1 1 calc R . .
C4 C 0.4870(4) 0.19603(15) 0.2448(2) 0.0297(10) Uani 1 1 d . . .
C5 C 0.5550(4) 0.22737(14) 0.2761(2) 0.0282(10) Uani 1 1 d . . .
C6 C 0.6444(4) 0.21961(14) 0.3224(2) 0.0264(10) Uani 1 1 d . . .
C7 C 0.7064(4) 0.25209(14) 0.3596(3) 0.0322(11) Uani 1 1 d . . .
H7 H 0.6951 0.2819 0.3557 0.047(4) Uiso 1 1 calc R . .
C8 C 0.7836(4) 0.23245(14) 0.4010(3) 0.0316(11) Uani 1 1 d . . .
H8 H 0.8366 0.2457 0.4315 0.047(4) Uiso 1 1 calc R . .
C9 C 0.7695(4) 0.18718(14) 0.3898(2) 0.0264(10) Uani 1 1 d . . .
C10 C 0.8310(4) 0.15581(14) 0.4258(2) 0.0247(9) Uani 1 1 d . . .
C11 C 0.8108(3) 0.11210(13) 0.4220(2) 0.0218(9) Uani 1 1 d . . .
C12 C 0.8712(4) 0.07987(14) 0.4604(2) 0.0258(9) Uani 1 1 d . . .
H12 H 0.9327 0.0845 0.4918 0.047(4) Uiso 1 1 calc R . .
C13 C 0.8246(4) 0.04173(14) 0.4439(2) 0.0254(9) Uani 1 1 d . . .
H13 H 0.8469 0.0148 0.4615 0.047(4) Uiso 1 1 calc R . .
C14 C 0.7345(4) 0.05009(13) 0.3943(2) 0.0216(8) Uani 1 1 d . . .
C15 C 0.6627(4) 0.01899(13) 0.3659(2) 0.0217(8) Uani 1 1 d . . .
C16 C 0.5715(4) 0.02689(13) 0.3207(2) 0.0214(8) Uani 1 1 d . . .
C17 C 0.5016(4) -0.00558(14) 0.2891(2) 0.0261(9) Uani 1 1 d . . .
H17 H 0.5081 -0.0354 0.2959 0.047(4) Uiso 1 1 calc R . .
C18 C 0.4248(4) 0.01455(14) 0.2477(2) 0.0271(10) Uani 1 1 d . . .
H18 H 0.3672 0.0015 0.2201 0.047(4) Uiso 1 1 calc R . .
C19 C 0.4470(4) 0.05945(14) 0.2534(2) 0.0228(9) Uani 1 1 d . . .
C20 C 0.3862(4) 0.09077(15) 0.2170(2) 0.0250(9) Uani 1 1 d . . .
C21 C 0.2881(4) 0.07697(15) 0.1729(2) 0.0299(10) Uani 1 1 d . . .
C22 C 0.1988(4) 0.06585(19) 0.1943(2) 0.0366(12) Uani 1 1 d . . .
H22 H 0.2012 0.0655 0.2379 0.047(4) Uiso 1 1 calc R . .
C23 C 0.1046(5) 0.0550(2) 0.1535(3) 0.0457(14) Uani 1 1 d . . .
H23 H 0.0439 0.0469 0.1692 0.047(4) Uiso 1 1 calc R . .
C24 C 0.1008(4) 0.05602(19) 0.0904(3) 0.0404(14) Uani 1 1 d . . .
C25 C 0.1903(6) 0.0661(3) 0.0684(3) 0.0561(18) Uani 1 1 d . . .
H25 H 0.1882 0.0661 0.0249 0.047(4) Uiso 1 1 calc R . .
C26 C 0.2831(6) 0.0761(3) 0.1091(3) 0.0541(18) Uani 1 1 d . . .
H26 H 0.3447 0.0825 0.0933 0.047(4) Uiso 1 1 calc R . .
C27 C 0.9249(4) 0.17086(14) 0.4725(2) 0.0269(10) Uani 1 1 d . D .
C28 C 0.9299(4) 0.16384(15) 0.5360(3) 0.0310(10) Uani 1 1 d . . .
H28 H 0.8750 0.1483 0.5489 0.047(4) Uiso 1 1 calc R . .
C29 C 1.0127(4) 0.17910(16) 0.5797(3) 0.0331(11) Uani 1 1 d . D .
H29 H 1.0152 0.1745 0.6228 0.047(4) Uiso 1 1 calc R . .
C30 C 1.0926(4) 0.20136(16) 0.5601(3) 0.0316(11) Uani 1 1 d . . .
C31 C 1.0906(4) 0.20821(16) 0.4979(3) 0.0328(11) Uani 1 1 d . D .
H31 H 1.1466 0.2233 0.4852 0.047(4) Uiso 1 1 calc R . .
C32 C 1.0064(4) 0.19297(15) 0.4541(2) 0.0285(10) Uani 1 1 d . . .
H32 H 1.0043 0.1977 0.4111 0.047(4) Uiso 1 1 calc R D .
C33 C 0.5271(5) 0.27274(14) 0.2595(3) 0.0339(12) Uani 1 1 d . . .
C34 C 0.5878(4) 0.29779(16) 0.2291(3) 0.0356(12) Uani 1 1 d . B .
H34 H 0.6491 0.2860 0.2178 0.047(4) Uiso 1 1 calc R . .
C35 C 0.5617(4) 0.33996(15) 0.2144(3) 0.0338(11) Uani 1 1 d . . .
H35 H 0.6104 0.3577 0.1991 0.047(4) Uiso 1 1 calc R A 1
C46 C -0.1807(11) 0.0369(4) 0.0196(7) 0.049(3) Uiso 0.50 1 d P . 1
C36 C 0.4669(6) 0.3560(2) 0.2219(4) 0.0345(15) Uani 0.75 1 d P B 1
H36 H 0.4483 0.3845 0.2100 0.047(4) Uiso 0.75 1 calc PR B 1
C37 C 0.3982(6) 0.3311(2) 0.2467(4) 0.0343(15) Uani 0.75 1 d P B 1
H37 H 0.3320 0.3423 0.2517 0.047(4) Uiso 0.75 1 calc PR B 1
C38 C 0.4254(5) 0.28939(19) 0.2643(3) 0.0298(14) Uani 0.75 1 d P B 1
H38 H 0.3764 0.2718 0.2796 0.047(4) Uiso 0.75 1 calc PR B 1
C51 C 0.7329(15) 0.0688(5) 0.1524(7) 0.046(3) Uani 0.50 1 d P C 1
H51A H 0.7938 0.0538 0.1410 0.064(9) Uiso 0.50 1 calc PR C 1
H51B H 0.6665 0.0543 0.1324 0.064(9) Uiso 0.50 1 calc PR C 1
C52 C 0.7313(14) 0.1146(6) 0.1341(7) 0.053(4) Uani 0.50 1 d P C 1
H52A H 0.8040 0.1257 0.1366 0.064(9) Uiso 0.50 1 calc PR C 1
H52B H 0.6899 0.1189 0.0913 0.064(9) Uiso 0.50 1 calc PR C 1
C46X C 1.2724(17) 0.1972(7) 0.7085(10) 0.032(4) Uiso 0.25 1 d P D 2
H46A H 1.3361 0.1970 0.6906 0.06(4) Uiso 0.25 1 calc PR D 2
H46B H 1.2611 0.1687 0.7243 0.06(4) Uiso 0.25 1 calc PR D 2
H46C H 1.2813 0.2177 0.7428 0.06(4) Uiso 0.25 1 calc PR D 2
C36X C 0.5069(18) 0.3613(7) 0.2537(11) 0.032(4) Uiso 0.25 1 d P B 2
H36X H 0.4929 0.3909 0.2480 0.047(4) Uiso 0.25 1 calc PR B 2
C37X C 0.4729(15) 0.3399(5) 0.3007(10) 0.026(4) Uani 0.25 1 d P B 2
H37X H 0.4348 0.3545 0.3272 0.047(4) Uiso 0.25 1 calc PR B 2
C38X C 0.4951(16) 0.2964(6) 0.3089(8) 0.026(4) Uani 0.25 1 d P B 2
H38X H 0.4892 0.2827 0.3466 0.047(4) Uiso 0.25 1 calc PR B 2
C51X C 0.687(3) 0.0562(9) 0.1699(17) 0.059(9) Uani 0.25 1 d P C 2
H51C H 0.6256 0.0390 0.1766 0.064(9) Uiso 0.25 1 calc PR C 2
H51D H 0.7312 0.0386 0.1478 0.064(9) Uiso 0.25 1 calc PR C 2
C52X C 0.650(3) 0.0969(9) 0.1335(13) 0.068(10) Uani 0.25 1 d P C 2
H52C H 0.5724 0.0962 0.1177 0.064(9) Uiso 0.25 1 calc PR C 2
H52D H 0.6853 0.0998 0.0977 0.064(9) Uiso 0.25 1 calc PR C 2
C46Y C -0.064(4) 0.0571(17) -0.067(2) 0.110(15) Uiso 0.25 1 d P E 3
H46D H -0.1240 0.0375 -0.0710 0.06(4) Uiso 0.25 1 calc PR E 3
H46E H -0.0242 0.0515 -0.0995 0.06(4) Uiso 0.25 1 calc PR E 3
H46F H -0.0899 0.0865 -0.0701 0.06(4) Uiso 0.25 1 calc PR E 3
C51Y C 0.804(3) 0.0784(9) 0.1735(15) 0.057(8) Uani 0.25 1 d P C 3
H51E H 0.8817 0.0770 0.1901 0.064(9) Uiso 0.25 1 calc PR C 3
H51F H 0.7852 0.0570 0.1401 0.064(9) Uiso 0.25 1 calc PR C 3
C52Y C 0.772(2) 0.1224(9) 0.1494(13) 0.035(6) Uiso 0.25 1 d P C 3
H52E H 0.7501 0.1220 0.1035 0.064(9) Uiso 0.25 1 calc PR C 3
H52F H 0.8323 0.1425 0.1610 0.064(9) Uiso 0.25 1 calc PR C 3
C39 C 0.6864(4) -0.02635(13) 0.3843(2) 0.0226(9) Uani 1 1 d . . .
C40 C 0.6186(4) -0.04900(14) 0.4138(2) 0.0277(10) Uani 1 1 d . . .
H40 H 0.5580 -0.0354 0.4234 0.047(4) Uiso 1 1 calc R . .
C41 C 0.6388(4) -0.09167(14) 0.4295(3) 0.0323(11) Uani 1 1 d . . .
H41 H 0.5924 -0.1070 0.4500 0.047(4) Uiso 1 1 calc R . .
C42 C 0.7269(4) -0.11160(15) 0.4150(3) 0.0336(11) Uani 1 1 d . . .
H42 H 0.7403 -0.1407 0.4252 0.047(4) Uiso 1 1 calc R . .
C43 C 0.7949(4) -0.08914(16) 0.3858(3) 0.0333(11) Uani 1 1 d . . .
H43 H 0.8554 -0.1028 0.3761 0.047(4) Uiso 1 1 calc R . .
C44 C 0.7749(4) -0.04663(14) 0.3707(2) 0.0272(10) Uani 1 1 d . . .
H44 H 0.8221 -0.0312 0.3508 0.047(4) Uiso 1 1 calc R . .
C45 C 0.0006(5) 0.0485(2) 0.0443(3) 0.0512(17) Uani 1 1 d . . .
C50 C 0.7439(6) 0.07083(18) 0.2246(3) 0.0440(14) Uani 1 1 d . . .
H50A H 0.7024 0.0479 0.2392 0.064(9) Uiso 1 1 calc R C 1
H50B H 0.8191 0.0680 0.2458 0.064(9) Uiso 1 1 calc R C 1
C53 C 0.6804(6) 0.1352(2) 0.1796(3) 0.0463(15) Uani 1 1 d . . .
H53A H 0.7067 0.1647 0.1868 0.064(9) Uiso 1 1 calc R C 1
H53B H 0.6028 0.1363 0.1638 0.064(9) Uiso 1 1 calc R C 1
O6 O 0.9164(9) 0.3194(4) 0.4671(5) 0.064(3) Uani 0.50 1 d P . .
C63 C 1.0151(12) 0.3254(5) 0.4612(6) 0.055(4) Uani 0.50 1 d P G .
H63A H 1.0243 0.3532 0.4416 0.064(9) Uiso 0.50 1 calc PR F 1
H63B H 1.0399 0.3023 0.4370 0.064(9) Uiso 0.50 1 calc PR F 1
C60 C 0.906(2) 0.3290(7) 0.5268(9) 0.045(5) Uani 0.30 1 d P G 1
H60A H 0.8465 0.3127 0.5374 0.064(9) Uiso 0.30 1 calc PR G 1
H60B H 0.8905 0.3597 0.5299 0.064(9) Uiso 0.30 1 calc PR G 1
C61 C 1.000(3) 0.3189(9) 0.5684(10) 0.057(7) Uani 0.30 1 d P G 1
H61A H 1.0125 0.3384 0.6046 0.064(9) Uiso 0.30 1 calc PR G 1
H61B H 0.9989 0.2892 0.5833 0.064(9) Uiso 0.30 1 calc PR G 1
C62 C 1.0737(19) 0.3243(5) 0.5325(13) 0.030(5) Uani 0.30 1 d P G 1
H62A H 1.1254 0.3006 0.5396 0.064(9) Uiso 0.30 1 calc PR G 1
H62B H 1.1126 0.3513 0.5437 0.064(9) Uiso 0.30 1 calc PR G 1
C60X C 0.952(4) 0.3080(9) 0.5344(18) 0.058(12) Uani 0.20 1 d P G 2
H60C H 0.9357 0.2777 0.5403 0.064(9) Uiso 0.20 1 calc PR G 2
H60D H 0.9117 0.3252 0.5595 0.064(9) Uiso 0.20 1 calc PR G 2
C61X C 1.073(4) 0.3157(17) 0.5582(18) 0.054(13) Uani 0.20 1 d P G 2
H61C H 1.0844 0.3396 0.5883 0.064(9) Uiso 0.20 1 calc PR G 2
H61D H 1.1067 0.2899 0.5795 0.064(9) Uiso 0.20 1 calc PR G 2
C62X C 1.111(3) 0.3238(10) 0.5148(16) 0.036(8) Uiso 0.20 1 d P G 2
H62C H 1.1618 0.3014 0.5080 0.064(9) Uiso 0.20 1 calc PR G 2
H62D H 1.1485 0.3516 0.5203 0.064(9) Uiso 0.20 1 calc PR G 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 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'
Zn Zn 0.2839 1.4301 '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
N2 Zn1 N4 164.64(16) . . ?
N2 Zn1 N1 89.20(15) . . ?
N4 Zn1 N1 88.95(15) . . ?
N2 Zn1 N3 88.94(15) . . ?
N4 Zn1 N3 89.00(15) . . ?
N1 Zn1 N3 165.37(17) . . ?
N2 Zn1 O5 99.71(16) . . ?
N4 Zn1 O5 95.65(15) . . ?
N1 Zn1 O5 95.50(16) . . ?
N3 Zn1 O5 99.12(15) . . ?
C45 O1 C46Y 143(2) . . ?
C45 O2 C46 114.3(7) . . ?
N5 O4 C46X 127.1(10) . . ?
C53 O5 C50 108.6(4) . . ?
C53 O5 Zn1 123.3(3) . . ?
C50 O5 Zn1 121.8(3) . . ?
C1 N1 C4 107.0(4) . . ?
C1 N1 Zn1 125.2(3) . . ?
C4 N1 Zn1 126.6(3) . . ?
C9 N2 C6 106.7(4) . . ?
C9 N2 Zn1 127.1(3) . . ?
C6 N2 Zn1 126.0(3) . . ?
C14 N3 C11 107.5(4) . . ?
C14 N3 Zn1 125.7(3) . . ?
C11 N3 Zn1 126.5(3) . . ?
C19 N4 C16 106.3(4) . . ?
C19 N4 Zn1 125.7(3) . . ?
C16 N4 Zn1 126.0(3) . . ?
O3 N5 O4 122.6(5) . . ?
O3 N5 C30 120.0(5) . . ?
O4 N5 C30 117.4(5) . . ?
N1 C1 C20 126.9(4) . . ?
N1 C1 C2 108.7(4) . . ?
C20 C1 C2 124.5(5) . . ?
C3 C2 C1 107.5(5) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 107.0(4) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 125.1(5) . . ?
N1 C4 C3 109.8(4) . . ?
C5 C4 C3 125.0(4) . . ?
C6 C5 C4 125.2(4) . . ?
C6 C5 C33 117.7(4) . . ?
C4 C5 C33 117.1(5) . . ?
N2 C6 C5 126.4(4) . . ?
N2 C6 C7 108.8(4) . . ?
C5 C6 C7 124.7(4) . . ?
C8 C7 C6 107.7(4) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 106.5(4) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N2 C9 C10 125.8(4) . . ?
N2 C9 C8 110.2(4) . . ?
C10 C9 C8 123.9(5) . . ?
C11 C10 C9 125.5(4) . . ?
C11 C10 C27 117.8(4) . . ?
C9 C10 C27 116.7(4) . . ?
N3 C11 C10 125.5(4) . . ?
N3 C11 C12 108.7(4) . . ?
C10 C11 C12 125.8(4) . . ?
C13 C12 C11 107.9(4) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
C12 C13 C14 106.5(4) . . ?
C12 C13 H13 126.7 . . ?
C14 C13 H13 126.7 . . ?
N3 C14 C15 126.2(4) . . ?
N3 C14 C13 109.3(4) . . ?
C15 C14 C13 124.4(4) . . ?
C16 C15 C14 125.2(4) . . ?
C16 C15 C39 117.2(4) . . ?
C14 C15 C39 117.6(4) . . ?
N4 C16 C15 125.7(4) . . ?
N4 C16 C17 109.6(4) . . ?
C15 C16 C17 124.7(4) . . ?
C18 C17 C16 107.0(4) . . ?
C18 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C17 C18 C19 107.0(4) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 H18 126.5 . . ?
N4 C19 C20 125.9(4) . . ?
N4 C19 C18 110.0(4) . . ?
C20 C19 C18 124.0(4) . . ?
C1 C20 C19 124.5(4) . . ?
C1 C20 C21 117.6(4) . . ?
C19 C20 C21 117.9(4) . . ?
C22 C21 C26 118.0(5) . . ?
C22 C21 C20 120.6(5) . . ?
C26 C21 C20 121.4(5) . . ?
C21 C22 C23 121.4(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 119.2(6) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 C45 118.3(6) . . ?
C23 C24 C45 121.9(6) . . ?
C24 C25 C26 120.4(6) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.1(6) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C32 C27 C28 119.0(4) . . ?
C32 C27 C10 121.0(5) . . ?
C28 C27 C10 120.0(4) . . ?
C29 C28 C27 121.0(5) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 118.9(5) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C31 C30 C29 121.4(5) . . ?
C31 C30 N5 119.8(5) . . ?
C29 C30 N5 118.8(5) . . ?
C30 C31 C32 119.4(5) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C27 120.4(5) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C34 C33 C38 116.4(5) . . ?
C34 C33 C38X 110.3(8) . . ?
C38 C33 C38X 49.7(8) . . ?
C34 C33 C5 122.1(5) . . ?
C38 C33 C5 120.5(5) . . ?
C38X C33 C5 113.6(8) . . ?
C33 C34 C35 121.6(5) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 C36X 33.6(9) . . ?
C34 C35 C36X 116.5(10) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C36X C35 H35 112.9 . . ?
O2 C46 C46 163.9(14) . 2_455 ?
C35 C36 C37 120.0(6) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.1(6) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 120.4(6) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C52 C51 C50 103.1(11) . . ?
C52 C51 H51A 111.1 . . ?
C50 C51 H51A 111.1 . . ?
C52 C51 H51B 111.1 . . ?
C50 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?
C53 C52 C51 103.2(11) . . ?
C53 C52 H52A 111.1 . . ?
C51 C52 H52A 111.1 . . ?
C53 C52 H52B 111.1 . . ?
C51 C52 H52B 111.1 . . ?
H52A C52 H52B 109.1 . . ?
O4 C46X H46A 109.5 . . ?
O4 C46X H46B 109.5 . . ?
H46A C46X H46B 109.5 . . ?
O4 C46X H46C 109.5 . . ?
H46A C46X H46C 109.5 . . ?
H46B C46X H46C 109.5 . . ?
C37X C36X C35 120.5(18) . . ?
C37X C36X H36X 119.8 . . ?
C35 C36X H36X 119.8 . . ?
C36X C37X C38X 119.0(18) . . ?
C36X C37X H37X 120.5 . . ?
C38X C37X H37X 120.5 . . ?
C37X C38X C33 119.3(14) . . ?
C37X C38X H38X 120.4 . . ?
C33 C38X H38X 120.4 . . ?
C50 C51X C52X 103(2) . . ?
C50 C51X H51C 111.1 . . ?
C52X C51X H51C 111.1 . . ?
C50 C51X H51D 111.1 . . ?
C52X C51X H51D 111.1 . . ?
H51C C51X H51D 109.1 . . ?
C51X C52X C53 107.1(19) . . ?
C51X C52X H52C 110.3 . . ?
C53 C52X H52C 110.3 . . ?
C51X C52X H52D 110.3 . . ?
C53 C52X H52D 110.3 . . ?
H52C C52X H52D 108.5 . . ?
O1 C46Y H46D 109.5 . . ?
O1 C46Y H46E 109.5 . . ?
O1 C46Y H46F 109.5 . . ?
C52Y C51Y C50 105(2) . . ?
C52Y C51Y H51E 110.7 . . ?
C50 C51Y H51E 110.7 . . ?
C52Y C51Y H51F 110.7 . . ?
C50 C51Y H51F 110.7 . . ?
H51E C51Y H51F 108.8 . . ?
C51Y C52Y C53 106(2) . . ?
C51Y C52Y H52E 110.6 . . ?
C53 C52Y H52E 110.6 . . ?
C51Y C52Y H52F 110.6 . . ?
C53 C52Y H52F 110.6 . . ?
H52E C52Y H52F 108.7 . . ?
C40 C39 C44 119.2(4) . . ?
C40 C39 C15 120.2(4) . . ?
C44 C39 C15 120.6(4) . . ?
C39 C40 C41 120.4(5) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 119.8(5) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C43 C42 C41 120.1(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 119.9(5) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C39 120.7(5) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?
O1 C45 O2 124.2(6) . . ?
O1 C45 C24 119.9(7) . . ?
O2 C45 C24 115.9(6) . . ?
C51X C50 O5 108.3(13) . . ?
C51X C50 C51Y 70(2) . . ?
O5 C50 C51Y 104.8(11) . . ?
C51X C50 C51 33.6(17) . . ?
O5 C50 C51 105.1(7) . . ?
C51Y C50 C51 37.6(15) . . ?
C51X C50 H50A 78.8 . . ?
O5 C50 H50A 110.7 . . ?
C51Y C50 H50A 138.7 . . ?
C51 C50 H50A 110.7 . . ?
C51X C50 H50B 133.7 . . ?
O5 C50 H50B 110.7 . . ?
C51Y C50 H50B 76.2 . . ?
C51 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
O5 C53 C52 109.4(7) . . ?
O5 C53 C52Y 101.8(11) . . ?
C52 C53 C52Y 23.8(10) . . ?
O5 C53 C52X 98.7(11) . . ?
C52 C53 C52X 46.0(17) . . ?
C52Y C53 C52X 68.4(19) . . ?
O5 C53 H53A 109.8 . . ?
C52 C53 H53A 109.8 . . ?
C52Y C53 H53A 92.6 . . ?
C52X C53 H53A 148.7 . . ?
O5 C53 H53B 109.8 . . ?
C52 C53 H53B 109.8 . . ?
C52Y C53 H53B 132.5 . . ?
C52X C53 H53B 72.4 . . ?
H53A C53 H53B 108.2 . . ?
C63 O6 C60 110.1(14) . . ?
C63 O6 C60X 91(2) . . ?
C60 O6 C60X 35.3(14) . . ?
O6 C63 C62X 124.6(17) . . ?
O6 C63 C62 100.1(14) . . ?
C62X C63 C62 25.0(12) . . ?
O6 C63 C60X 47.9(16) . . ?
C62X C63 C60X 77(2) . . ?
C62 C63 C60X 53.1(17) . . ?
O6 C63 H63A 111.8 . . ?
C62X C63 H63A 102.4 . . ?
C62 C63 H63A 111.8 . . ?
C60X C63 H63A 133.4 . . ?
O6 C63 H63B 111.8 . . ?
C62X C63 H63B 95.2 . . ?
C62 C63 H63B 111.8 . . ?
C60X C63 H63B 117.0 . . ?
H63A C63 H63B 109.5 . . ?
O6 C60 C61 110(2) . . ?
O6 C60 H60A 109.7 . . ?
C61 C60 H60A 109.7 . . ?
O6 C60 H60B 109.7 . . ?
C61 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C62 C61 C60 101.9(18) . . ?
C62 C61 H61A 111.4 . . ?
C60 C61 H61A 111.4 . . ?
C62 C61 H61B 111.4 . . ?
C60 C61 H61B 111.4 . . ?
H61A C61 H61B 109.3 . . ?
C61 C62 C63 109(2) . . ?
C61 C62 H62A 109.9 . . ?
C63 C62 H62A 109.9 . . ?
C61 C62 H62B 109.9 . . ?
C63 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
O6 C60X C61X 112(3) . . ?
O6 C60X C63 40.8(10) . . ?
C61X C60X C63 72(2) . . ?
O6 C60X H60C 109.2 . . ?
C61X C60X H60C 109.2 . . ?
C63 C60X H60C 119.6 . . ?
O6 C60X H60D 109.2 . . ?
C61X C60X H60D 109.2 . . ?
C63 C60X H60D 129.5 . . ?
H60C C60X H60D 107.9 . . ?
C62X C61X C60X 108(4) . . ?
C62X C61X H61C 110.0 . . ?
C60X C61X H61C 110.0 . . ?
C62X C61X H61D 110.0 . . ?
C60X C61X H61D 110.0 . . ?
H61C C61X H61D 108.4 . . ?
C61X C62X C63 103(3) . . ?
C61X C62X H62C 111.2 . . ?
C63 C62X H62C 111.2 . . ?
C61X C62X H62D 111.2 . . ?
C63 C62X H62D 111.2 . . ?
H62C C62X H62D 109.1 . . ?
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
Zn1 N2 2.057(4) . ?
Zn1 N4 2.057(4) . ?
Zn1 N1 2.062(4) . ?
Zn1 N3 2.071(4) . ?
Zn1 O5 2.137(4) . ?
O1 C45 1.221(9) . ?
O1 C46Y 1.33(5) . ?
O2 C45 1.266(9) . ?
O2 C46 1.488(14) . ?
O3 N5 1.200(7) . ?
O4 N5 1.227(7) . ?
O4 C46X 1.42(2) . ?
O5 C53 1.426(7) . ?
O5 C50 1.438(6) . ?
N1 C1 1.368(6) . ?
N1 C4 1.374(6) . ?
N2 C9 1.360(6) . ?
N2 C6 1.388(6) . ?
N3 C14 1.371(5) . ?
N3 C11 1.371(6) . ?
N4 C19 1.370(6) . ?
N4 C16 1.380(5) . ?
N5 C30 1.478(7) . ?
C1 C20 1.392(7) . ?
C1 C2 1.457(7) . ?
C2 C3 1.347(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.436(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(7) . ?
C5 C6 1.395(7) . ?
C5 C33 1.497(6) . ?
C6 C7 1.443(7) . ?
C7 C8 1.353(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.449(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(7) . ?
C10 C11 1.397(6) . ?
C10 C27 1.496(7) . ?
C11 C12 1.441(6) . ?
C12 C13 1.356(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.447(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(6) . ?
C15 C16 1.397(6) . ?
C15 C39 1.496(6) . ?
C16 C17 1.443(6) . ?
C17 C18 1.358(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.440(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(6) . ?
C20 C21 1.493(7) . ?
C21 C22 1.373(8) . ?
C21 C26 1.389(8) . ?
C22 C23 1.398(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(10) . ?
C24 C45 1.488(8) . ?
C25 C26 1.375(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.385(7) . ?
C27 C28 1.399(7) . ?
C28 C29 1.370(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(8) . ?
C31 C32 1.381(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.375(7) . ?
C33 C38 1.434(8) . ?
C33 C38X 1.44(2) . ?
C34 C35 1.389(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.362(9) . ?
C35 C36X 1.39(2) . ?
C35 H35 0.9500 . ?
C46 C46 1.82(3) 2_455 ?
C36 C37 1.375(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(9) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C51 C52 1.49(2) . ?
C51 C50 1.563(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.452(16) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C46X H46A 0.9800 . ?
C46X H46B 0.9800 . ?
C46X H46C 0.9800 . ?
C36X C37X 1.38(3) . ?
C36X H36X 0.9500 . ?
C37X C38X 1.40(2) . ?
C37X H37X 0.9500 . ?
C38X H38X 0.9500 . ?
C51X C50 1.35(3) . ?
C51X C52X 1.53(4) . ?
C51X H51C 0.9900 . ?
C51X H51D 0.9900 . ?
C52X C53 1.57(3) . ?
C52X H52C 0.9900 . ?
C52X H52D 0.9900 . ?
C46Y H46D 0.9800 . ?
C46Y H46E 0.9800 . ?
C46Y H46F 0.9800 . ?
C51Y C52Y 1.51(4) . ?
C51Y C50 1.51(3) . ?
C51Y H51E 0.9900 . ?
C51Y H51F 0.9900 . ?
C52Y C53 1.53(3) . ?
C52Y H52E 0.9900 . ?
C52Y H52F 0.9900 . ?
C39 C40 1.385(7) . ?
C39 C44 1.391(7) . ?
C40 C41 1.396(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
O6 C63 1.318(18) . ?
O6 C60 1.38(2) . ?
O6 C60X 1.50(4) . ?
C63 C62X 1.53(3) . ?
C63 C62 1.59(3) . ?
C63 C60X 2.02(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C60 C61 1.40(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.36(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C60X C61X 1.56(7) . ?
C60X H60C 0.9900 . ?
C60X H60D 0.9900 . ?
C61X C62X 1.19(5) . ?
C61X H61C 0.9900 . ?
C61X H61D 0.9900 . ?
C62X H62C 0.9900 . ?
C62X H62D 0.9900 . ?
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
N2 Zn1 O5 C53 -72.0(5) . . . . ?
N4 Zn1 O5 C53 107.6(5) . . . . ?
N1 Zn1 O5 C53 18.1(5) . . . . ?
N3 Zn1 O5 C53 -162.5(5) . . . . ?
N2 Zn1 O5 C50 139.1(4) . . . . ?
N4 Zn1 O5 C50 -41.3(5) . . . . ?
N1 Zn1 O5 C50 -130.8(4) . . . . ?
N3 Zn1 O5 C50 48.6(5) . . . . ?
N2 Zn1 N1 C1 179.1(4) . . . . ?
N4 Zn1 N1 C1 -16.2(4) . . . . ?
N3 Zn1 N1 C1 -98.2(7) . . . . ?
O5 Zn1 N1 C1 79.4(4) . . . . ?
N2 Zn1 N1 C4 13.2(4) . . . . ?
N4 Zn1 N1 C4 177.9(4) . . . . ?
N3 Zn1 N1 C4 95.9(7) . . . . ?
O5 Zn1 N1 C4 -86.5(4) . . . . ?
N4 Zn1 N2 C9 86.5(7) . . . . ?
N1 Zn1 N2 C9 169.6(4) . . . . ?
N3 Zn1 N2 C9 4.1(4) . . . . ?
O5 Zn1 N2 C9 -94.9(4) . . . . ?
N4 Zn1 N2 C6 -88.4(7) . . . . ?
N1 Zn1 N2 C6 -5.3(4) . . . . ?
N3 Zn1 N2 C6 -170.7(4) . . . . ?
O5 Zn1 N2 C6 90.2(4) . . . . ?
N2 Zn1 N3 C14 178.0(4) . . . . ?
N4 Zn1 N3 C14 13.2(4) . . . . ?
N1 Zn1 N3 C14 95.3(7) . . . . ?
O5 Zn1 N3 C14 -82.3(4) . . . . ?
N2 Zn1 N3 C11 -7.8(4) . . . . ?
N4 Zn1 N3 C11 -172.6(4) . . . . ?
N1 Zn1 N3 C11 -90.6(7) . . . . ?
O5 Zn1 N3 C11 91.8(4) . . . . ?
N2 Zn1 N4 C19 99.9(7) . . . . ?
N1 Zn1 N4 C19 16.8(4) . . . . ?
N3 Zn1 N4 C19 -177.7(4) . . . . ?
O5 Zn1 N4 C19 -78.7(4) . . . . ?
N2 Zn1 N4 C16 -98.1(7) . . . . ?
N1 Zn1 N4 C16 178.8(4) . . . . ?
N3 Zn1 N4 C16 -15.7(4) . . . . ?
O5 Zn1 N4 C16 83.4(4) . . . . ?
C46X O4 N5 O3 -37.9(15) . . . . ?
C46X O4 N5 C30 140.0(12) . . . . ?
C4 N1 C1 C20 -179.4(5) . . . . ?
Zn1 N1 C1 C20 12.4(8) . . . . ?
C4 N1 C1 C2 0.4(6) . . . . ?
Zn1 N1 C1 C2 -167.9(4) . . . . ?
N1 C1 C2 C3 0.5(7) . . . . ?
C20 C1 C2 C3 -179.8(5) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C1 N1 C4 C5 176.9(5) . . . . ?
Zn1 N1 C4 C5 -15.1(7) . . . . ?
C1 N1 C4 C3 -1.0(6) . . . . ?
Zn1 N1 C4 C3 167.0(4) . . . . ?
C2 C3 C4 N1 1.3(7) . . . . ?
C2 C3 C4 C5 -176.6(5) . . . . ?
N1 C4 C5 C6 4.6(9) . . . . ?
C3 C4 C5 C6 -177.7(5) . . . . ?
N1 C4 C5 C33 -173.5(5) . . . . ?
C3 C4 C5 C33 4.1(8) . . . . ?
C9 N2 C6 C5 -177.5(5) . . . . ?
Zn1 N2 C6 C5 -1.7(7) . . . . ?
C9 N2 C6 C7 -0.6(5) . . . . ?
Zn1 N2 C6 C7 175.2(3) . . . . ?
C4 C5 C6 N2 4.3(8) . . . . ?
C33 C5 C6 N2 -177.5(5) . . . . ?
C4 C5 C6 C7 -172.1(5) . . . . ?
C33 C5 C6 C7 6.1(8) . . . . ?
N2 C6 C7 C8 0.5(6) . . . . ?
C5 C6 C7 C8 177.5(5) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C6 N2 C9 C10 176.7(5) . . . . ?
Zn1 N2 C9 C10 1.1(7) . . . . ?
C6 N2 C9 C8 0.4(6) . . . . ?
Zn1 N2 C9 C8 -175.2(3) . . . . ?
C7 C8 C9 N2 -0.1(6) . . . . ?
C7 C8 C9 C10 -176.5(5) . . . . ?
N2 C9 C10 C11 -5.2(8) . . . . ?
C8 C9 C10 C11 170.6(5) . . . . ?
N2 C9 C10 C27 175.8(5) . . . . ?
C8 C9 C10 C27 -8.3(7) . . . . ?
C14 N3 C11 C10 -178.1(5) . . . . ?
Zn1 N3 C11 C10 6.9(7) . . . . ?
C14 N3 C11 C12 0.4(5) . . . . ?
Zn1 N3 C11 C12 -174.6(3) . . . . ?
C9 C10 C11 N3 0.9(8) . . . . ?
C27 C10 C11 N3 179.8(4) . . . . ?
C9 C10 C11 C12 -177.4(5) . . . . ?
C27 C10 C11 C12 1.6(7) . . . . ?
N3 C11 C12 C13 -0.5(6) . . . . ?
C10 C11 C12 C13 178.0(5) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C11 N3 C14 C15 177.1(5) . . . . ?
Zn1 N3 C14 C15 -7.9(7) . . . . ?
C11 N3 C14 C13 -0.2(5) . . . . ?
Zn1 N3 C14 C13 174.9(3) . . . . ?
C12 C13 C14 N3 -0.2(6) . . . . ?
C12 C13 C14 C15 -177.4(5) . . . . ?
N3 C14 C15 C16 -1.1(8) . . . . ?
C13 C14 C15 C16 175.7(5) . . . . ?
N3 C14 C15 C39 177.7(4) . . . . ?
C13 C14 C15 C39 -5.5(7) . . . . ?
C19 N4 C16 C15 178.0(5) . . . . ?
Zn1 N4 C16 C15 13.1(7) . . . . ?
C19 N4 C16 C17 -0.1(5) . . . . ?
Zn1 N4 C16 C17 -164.9(3) . . . . ?
C14 C15 C16 N4 -1.6(8) . . . . ?
C39 C15 C16 N4 179.6(4) . . . . ?
C14 C15 C16 C17 176.1(5) . . . . ?
C39 C15 C16 C17 -2.7(7) . . . . ?
N4 C16 C17 C18 0.0(6) . . . . ?
C15 C16 C17 C18 -178.1(5) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C16 N4 C19 C20 -178.4(5) . . . . ?
Zn1 N4 C19 C20 -13.5(7) . . . . ?
C16 N4 C19 C18 0.1(5) . . . . ?
Zn1 N4 C19 C18 165.0(3) . . . . ?
C17 C18 C19 N4 -0.1(6) . . . . ?
C17 C18 C19 C20 178.4(5) . . . . ?
N1 C1 C20 C19 -2.2(9) . . . . ?
C2 C1 C20 C19 178.1(5) . . . . ?
N1 C1 C20 C21 177.5(5) . . . . ?
C2 C1 C20 C21 -2.2(8) . . . . ?
N4 C19 C20 C1 2.7(8) . . . . ?
C18 C19 C20 C1 -175.6(5) . . . . ?
N4 C19 C20 C21 -177.0(4) . . . . ?
C18 C19 C20 C21 4.7(7) . . . . ?
C1 C20 C21 C22 -105.1(6) . . . . ?
C19 C20 C21 C22 74.6(6) . . . . ?
C1 C20 C21 C26 73.1(7) . . . . ?
C19 C20 C21 C26 -107.2(6) . . . . ?
C26 C21 C22 C23 -1.6(9) . . . . ?
C20 C21 C22 C23 176.7(5) . . . . ?
C21 C22 C23 C24 -1.0(10) . . . . ?
C22 C23 C24 C25 2.6(10) . . . . ?
C22 C23 C24 C45 -174.6(6) . . . . ?
C23 C24 C25 C26 -1.6(11) . . . . ?
C45 C24 C25 C26 175.7(7) . . . . ?
C24 C25 C26 C21 -1.0(12) . . . . ?
C22 C21 C26 C25 2.6(10) . . . . ?
C20 C21 C26 C25 -175.6(6) . . . . ?
C11 C10 C27 C32 120.0(5) . . . . ?
C9 C10 C27 C32 -60.9(6) . . . . ?
C11 C10 C27 C28 -62.0(6) . . . . ?
C9 C10 C27 C28 117.1(5) . . . . ?
C32 C27 C28 C29 1.1(7) . . . . ?
C10 C27 C28 C29 -176.9(4) . . . . ?
C27 C28 C29 C30 -0.6(8) . . . . ?
C28 C29 C30 C31 -0.3(8) . . . . ?
C28 C29 C30 N5 -179.3(5) . . . . ?
O3 N5 C30 C31 1.1(8) . . . . ?
O4 N5 C30 C31 -176.8(6) . . . . ?
O3 N5 C30 C29 -179.8(5) . . . . ?
O4 N5 C30 C29 2.3(8) . . . . ?
C29 C30 C31 C32 0.8(8) . . . . ?
N5 C30 C31 C32 179.8(5) . . . . ?
C30 C31 C32 C27 -0.3(7) . . . . ?
C28 C27 C32 C31 -0.6(7) . . . . ?
C10 C27 C32 C31 177.4(4) . . . . ?
C6 C5 C33 C34 69.7(7) . . . . ?
C4 C5 C33 C34 -112.0(7) . . . . ?
C6 C5 C33 C38 -122.2(6) . . . . ?
C4 C5 C33 C38 56.1(7) . . . . ?
C6 C5 C33 C38X -66.5(11) . . . . ?
C4 C5 C33 C38X 111.9(10) . . . . ?
C38 C33 C34 C35 12.0(9) . . . . ?
C38X C33 C34 C35 -42.0(11) . . . . ?
C5 C33 C34 C35 -179.4(5) . . . . ?
C33 C34 C35 C36 -9.4(10) . . . . ?
C33 C34 C35 C36X 28.7(14) . . . . ?
C45 O2 C46 C46 -154(2) . . . 2_455 ?
C34 C35 C36 C37 2.9(11) . . . . ?
C36X C35 C36 C37 -90.0(19) . . . . ?
C35 C36 C37 C38 0.2(12) . . . . ?
C36 C37 C38 C33 2.9(11) . . . . ?
C34 C33 C38 C37 -8.8(10) . . . . ?
C38X C33 C38 C37 86.2(11) . . . . ?
C5 C33 C38 C37 -177.5(6) . . . . ?
C50 C51 C52 C53 -31.9(16) . . . . ?
C36 C35 C36X C37X 100(3) . . . . ?
C34 C35 C36X C37X -6(3) . . . . ?
C35 C36X C37X C38X 1(3) . . . . ?
C36X C37X C38X C33 -16(3) . . . . ?
C34 C33 C38X C37X 35.1(19) . . . . ?
C38 C33 C38X C37X -72.8(16) . . . . ?
C5 C33 C38X C37X 176.3(14) . . . . ?
C50 C51X C52X C53 -8(4) . . . . ?
C50 C51Y C52Y C53 -10(3) . . . . ?
C16 C15 C39 C40 -64.9(6) . . . . ?
C14 C15 C39 C40 116.2(5) . . . . ?
C16 C15 C39 C44 113.4(5) . . . . ?
C14 C15 C39 C44 -65.5(6) . . . . ?
C44 C39 C40 C41 -0.1(7) . . . . ?
C15 C39 C40 C41 178.1(5) . . . . ?
C39 C40 C41 C42 -0.5(8) . . . . ?
C40 C41 C42 C43 0.7(8) . . . . ?
C41 C42 C43 C44 -0.3(8) . . . . ?
C42 C43 C44 C39 -0.3(8) . . . . ?
C40 C39 C44 C43 0.5(7) . . . . ?
C15 C39 C44 C43 -177.7(5) . . . . ?
C46Y O1 C45 O2 17(4) . . . . ?
C46Y O1 C45 C24 -160(4) . . . . ?
C46 O2 C45 O1 -2.0(12) . . . . ?
C46 O2 C45 C24 175.2(7) . . . . ?
C25 C24 C45 O1 -0.5(10) . . . . ?
C23 C24 C45 O1 176.8(7) . . . . ?
C25 C24 C45 O2 -177.7(7) . . . . ?
C23 C24 C45 O2 -0.5(10) . . . . ?
C52X C51X C50 O5 28(3) . . . . ?
C52X C51X C50 C51Y -72(3) . . . . ?
C52X C51X C50 C51 -62(3) . . . . ?
C53 O5 C50 C51X -41(2) . . . . ?
Zn1 O5 C50 C51X 112(2) . . . . ?
C53 O5 C50 C51Y 33.0(19) . . . . ?
Zn1 O5 C50 C51Y -174.1(18) . . . . ?
C53 O5 C50 C51 -6.0(10) . . . . ?
Zn1 O5 C50 C51 146.9(8) . . . . ?
C52Y C51Y C50 C51X 92(3) . . . . ?
C52Y C51Y C50 O5 -13(3) . . . . ?
C52Y C51Y C50 C51 83(3) . . . . ?
C52 C51 C50 C51X 124(3) . . . . ?
C52 C51 C50 O5 23.7(14) . . . . ?
C52 C51 C50 C51Y -71(2) . . . . ?
C50 O5 C53 C52 -15.0(11) . . . . ?
Zn1 O5 C53 C52 -167.4(9) . . . . ?
C50 O5 C53 C52Y -38.4(12) . . . . ?
Zn1 O5 C53 C52Y 169.2(11) . . . . ?
C50 O5 C53 C52X 31.2(18) . . . . ?
Zn1 O5 C53 C52X -121.2(17) . . . . ?
C51 C52 C53 O5 30.0(15) . . . . ?
C51 C52 C53 C52Y 105(4) . . . . ?
C51 C52 C53 C52X -53.2(18) . . . . ?
C51Y C52Y C53 O5 29(2) . . . . ?
C51Y C52Y C53 C52 -83(4) . . . . ?
C51Y C52Y C53 C52X -66(2) . . . . ?
C51X C52X C53 O5 -14(3) . . . . ?
C51X C52X C53 C52 95(3) . . . . ?
C51X C52X C53 C52Y 85(3) . . . . ?
C60 O6 C63 C62X 25(2) . . . . ?
C60X O6 C63 C62X -6(2) . . . . ?
C60 O6 C63 C62 19.5(16) . . . . ?
C60X O6 C63 C62 -11.1(15) . . . . ?
C60 O6 C63 C60X 30.6(14) . . . . ?
C63 O6 C60 C61 -33(2) . . . . ?
C60X O6 C60 C61 29(3) . . . . ?
O6 C60 C61 C62 29(3) . . . . ?
C60 C61 C62 C63 -16(3) . . . . ?
O6 C63 C62 C61 -1.4(19) . . . . ?
C62X C63 C62 C61 -171(4) . . . . ?
C60X C63 C62 C61 -11.7(18) . . . . ?
C63 O6 C60X C61X 8(3) . . . . ?
C60 O6 C60X C61X -116(4) . . . . ?
C60 O6 C60X C63 -124(3) . . . . ?
C62X C63 C60X O6 175(2) . . . . ?
C62 C63 C60X O6 166.3(18) . . . . ?
O6 C63 C60X C61X -172(3) . . . . ?
C62X C63 C60X C61X 3(3) . . . . ?
C62 C63 C60X C61X -6(2) . . . . ?
O6 C60X C61X C62X -9(5) . . . . ?
C63 C60X C61X C62X -3(4) . . . . ?
C60X C61X C62X C63 4(5) . . . . ?
O6 C63 C62X C61X 1(4) . . . . ?
C62 C63 C62X C61X 13(3) . . . . ?
C60X C63 C62X C61X -3(3) . . . . ?
