#------------------------------------------------------------------------------
#$Date: 2019-11-25 08:32:20 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240526 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/98/4129875.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_4129875
loop_
_publ_author_name
'Shimizu, Daiki'
'Oh, Juwon'
'Furukawa, Ko'
'Kim, Dongho'
'Osuka, Atsuhiro'
_publ_section_title
;
 Triarylporphyrin meso-Oxy Radicals: Remarkable Chemical Stabilities and
 Oxidation to Oxophlorin π-Cations.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15584
_journal_page_last               15594
_journal_paper_doi               10.1021/jacs.5b11223
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C62 H71 N4 O Zn, C4 H8 O'
_chemical_formula_sum            'C66 H79 N4 O2 Zn'
_chemical_formula_weight         1025.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.787(9)
_cell_angle_beta                 99.471(14)
_cell_angle_gamma                95.73(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5135(16)
_cell_length_b                   13.6400(11)
_cell_length_c                   18.3923(15)
_cell_measurement_reflns_used    2717
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      25.4
_cell_volume                     2852.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34523
_diffrn_reflns_theta_full        63.00
_diffrn_reflns_theta_max         63.00
_diffrn_reflns_theta_min         6.52
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.9821
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1098
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         9051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0453
_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)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                7303
_reflns_number_total             9231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b11223_si_006.cif
_cod_data_source_block           50227ds
_cod_original_cell_volume        2852.0(5)
_cod_database_code               4129875
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.14601(18) 0.46134(16) -0.00495(12) 0.0189(5) Uani 1 1 d . . .
C2 C 0.24550(19) 0.52927(16) 0.00287(13) 0.0215(5) Uani 1 1 d . . .
H2 H 0.2613 0.5623 -0.0326 0.026 Uiso 1 1 calc R . .
C3 C 0.31277(19) 0.53694(17) 0.07121(13) 0.0215(5) Uani 1 1 d . . .
H3 H 0.3859 0.5750 0.0921 0.026 Uiso 1 1 calc R . .
C4 C 0.25251(17) 0.47670(16) 0.10616(13) 0.0187(5) Uani 1 1 d . . .
C5 C 0.28570(17) 0.47738(16) 0.18230(13) 0.0184(4) Uani 1 1 d . . .
C6 C 0.22227(18) 0.42811(16) 0.22096(12) 0.0191(5) Uani 1 1 d . . .
C7 C 0.26147(19) 0.42371(17) 0.29722(13) 0.0237(5) Uani 1 1 d . . .
H7 H 0.3320 0.4549 0.3309 0.028 Uiso 1 1 calc R . .
C8 C 0.17856(19) 0.36656(17) 0.31217(13) 0.0236(5) Uani 1 1 d . . .
H8 H 0.1801 0.3497 0.3582 0.028 Uiso 1 1 calc R . .
C9 C 0.08857(18) 0.33669(16) 0.24540(12) 0.0196(5) Uani 1 1 d . . .
C10 C -0.01252(18) 0.27293(16) 0.23637(12) 0.0192(5) Uani 1 1 d . . .
C11 C -0.09915(18) 0.23725(16) 0.16879(12) 0.0186(5) Uani 1 1 d . . .
C12 C -0.19902(18) 0.16676(17) 0.15892(13) 0.0221(5) Uani 1 1 d . . .
H12 H -0.2193 0.1407 0.1972 0.027 Uiso 1 1 calc R . .
C13 C -0.25819(19) 0.14482(17) 0.08507(13) 0.0225(5) Uani 1 1 d . . .
H13 H -0.3283 0.1008 0.0616 0.027 Uiso 1 1 calc R . .
C14 C -0.19523(18) 0.20065(16) 0.04845(13) 0.0190(5) Uani 1 1 d . . .
C15 C -0.22668(18) 0.19491(16) -0.03049(13) 0.0192(5) Uani 1 1 d . . .
C16 C -0.16481(18) 0.24511(16) -0.06793(12) 0.0193(5) Uani 1 1 d . . .
C17 C -0.20346(19) 0.24951(16) -0.14471(13) 0.0217(5) Uani 1 1 d . . .
H17 H -0.2697 0.2107 -0.1817 0.026 Uiso 1 1 calc R . .
C18 C -0.12747(19) 0.31942(16) -0.15421(12) 0.0214(5) Uani 1 1 d . . .
H18 H -0.1305 0.3398 -0.1987 0.026 Uiso 1 1 calc R . .
C19 C -0.04221(18) 0.35635(16) -0.08423(12) 0.0189(5) Uani 1 1 d . . .
C20 C 0.05141(18) 0.43795(16) -0.06924(12) 0.0178(4) Uani 1 1 d . . .
C21 C 0.39625(18) 0.54117(16) 0.22879(12) 0.0196(5) Uani 1 1 d . . .
C22 C 0.49102(19) 0.49898(17) 0.21643(13) 0.0210(5) Uani 1 1 d . . .
H22 H 0.4854 0.4280 0.1799 0.025 Uiso 1 1 calc R . .
C23 C 0.59420(18) 0.55931(17) 0.25684(12) 0.0208(5) Uani 1 1 d . . .
C24 C 0.59878(19) 0.66312(17) 0.30910(13) 0.0235(5) Uani 1 1 d . . .
H24 H 0.6688 0.7051 0.3371 0.028 Uiso 1 1 calc R . .
C25 C 0.50485(19) 0.70836(17) 0.32227(13) 0.0235(5) Uani 1 1 d . . .
C26 C 0.40365(19) 0.64504(17) 0.28170(13) 0.0223(5) Uani 1 1 d . . .
H26 H 0.3383 0.6731 0.2902 0.027 Uiso 1 1 calc R . .
C27 C 0.69972(19) 0.51364(18) 0.24536(13) 0.0246(5) Uani 1 1 d . . .
C28 C 0.6797(2) 0.4148(2) 0.16893(15) 0.0334(6) Uani 1 1 d . . .
H28 H 0.6329 0.3568 0.1743 0.050 Uiso 1 1 calc R . .
H28A H 0.7502 0.3934 0.1594 0.050 Uiso 1 1 calc R . .
H28B H 0.6431 0.4308 0.1241 0.050 Uiso 1 1 calc R . .
C29 C 0.7900(2) 0.5956(2) 0.24205(16) 0.0333(6) Uani 1 1 d . . .
H29 H 0.8558 0.5635 0.2334 0.050 Uiso 1 1 calc R . .
H29A H 0.8080 0.6575 0.2924 0.050 Uiso 1 1 calc R . .
H29B H 0.7641 0.6182 0.1982 0.050 Uiso 1 1 calc R . .
C30 C 0.7394(2) 0.4816(2) 0.31589(16) 0.0390(6) Uani 1 1 d . . .
H30 H 0.6829 0.4274 0.3171 0.059 Uiso 1 1 calc R . .
H30A H 0.7531 0.5443 0.3656 0.059 Uiso 1 1 calc R . .
H30B H 0.8075 0.4528 0.3099 0.059 Uiso 1 1 calc R . .
C31 C 0.5159(2) 0.82409(19) 0.38006(15) 0.0335(6) Uani 1 1 d . . .
C32 C 0.5384(5) 0.8236(3) 0.4645(2) 0.0889(15) Uani 1 1 d . . .
H32 H 0.6044 0.7925 0.4728 0.133 Uiso 1 1 calc R . .
H32A H 0.4754 0.7813 0.4712 0.133 Uiso 1 1 calc R . .
H32B H 0.5498 0.8968 0.5035 0.133 Uiso 1 1 calc R . .
C33 C 0.6076(3) 0.8958(2) 0.3716(3) 0.0792(13) Uani 1 1 d . . .
H33 H 0.5942 0.8938 0.3170 0.119 Uiso 1 1 calc R . .
H33A H 0.6774 0.8718 0.3832 0.119 Uiso 1 1 calc R . .
H33B H 0.6113 0.9688 0.4089 0.119 Uiso 1 1 calc R . .
C34 C 0.4083(3) 0.8667(3) 0.3709(3) 0.0811(14) Uani 1 1 d . . .
H34 H 0.4174 0.9394 0.4103 0.122 Uiso 1 1 calc R . .
H34A H 0.3499 0.8210 0.3792 0.122 Uiso 1 1 calc R . .
H34B H 0.3884 0.8671 0.3172 0.122 Uiso 1 1 calc R . .
C35 C -0.02436(18) 0.23361(16) 0.30119(13) 0.0199(5) Uani 1 1 d . . .
C36 C 0.00840(19) 0.13750(17) 0.29593(13) 0.0227(5) Uani 1 1 d . . .
H36 H 0.0352 0.0979 0.2508 0.027 Uiso 1 1 calc R . .
C37 C 0.00259(19) 0.09819(17) 0.35578(13) 0.0237(5) Uani 1 1 d . . .
C38 C -0.03851(19) 0.15818(17) 0.42046(13) 0.0234(5) Uani 1 1 d . . .
H38 H -0.0427 0.1325 0.4618 0.028 Uiso 1 1 calc R . .
C39 C -0.07365(19) 0.25408(17) 0.42709(13) 0.0221(5) Uani 1 1 d . . .
C40 C -0.06526(18) 0.29111(17) 0.36636(13) 0.0212(5) Uani 1 1 d . . .
H40 H -0.0879 0.3567 0.3696 0.025 Uiso 1 1 calc R . .
C41 C 0.0438(2) -0.00474(19) 0.35354(15) 0.0314(6) Uani 1 1 d . . .
C42 C 0.0694(3) -0.0673(2) 0.27305(18) 0.0474(8) Uani 1 1 d . . .
H42 H 0.0924 -0.1336 0.2736 0.071 Uiso 1 1 calc R . .
H42A H 0.1286 -0.0245 0.2630 0.071 Uiso 1 1 calc R . .
H42B H 0.0034 -0.0838 0.2309 0.071 Uiso 1 1 calc R . .
C43 C 0.1491(2) 0.0250(2) 0.41784(18) 0.0443(7) Uani 1 1 d . . .
H43 H 0.1332 0.0630 0.4701 0.066 Uiso 1 1 calc R . .
H43A H 0.2047 0.0709 0.4071 0.066 Uiso 1 1 calc R . .
H43B H 0.1768 -0.0398 0.4176 0.066 Uiso 1 1 calc R . .
C44 C -0.0435(3) -0.0771(2) 0.36964(17) 0.0408(7) Uani 1 1 d . . .
H44 H -0.1105 -0.0965 0.3280 0.061 Uiso 1 1 calc R . .
H44A H -0.0603 -0.0394 0.4216 0.061 Uiso 1 1 calc R . .
H44B H -0.0156 -0.1417 0.3696 0.061 Uiso 1 1 calc R . .
C45 C -0.1175(2) 0.31651(18) 0.50054(13) 0.0260(5) Uani 1 1 d . . .
C46 C -0.0239(2) 0.3561(2) 0.57393(15) 0.0377(6) Uani 1 1 d . . .
H46 H 0.0356 0.4014 0.5663 0.057 Uiso 1 1 calc R . .
H46A H 0.0037 0.2952 0.5819 0.057 Uiso 1 1 calc R . .
H46B H -0.0509 0.3973 0.6207 0.057 Uiso 1 1 calc R . .
C47 C -0.2096(2) 0.2436(2) 0.51215(16) 0.0359(6) Uani 1 1 d . . .
H47 H -0.1806 0.1829 0.5197 0.054 Uiso 1 1 calc R . .
H47A H -0.2699 0.2177 0.4650 0.054 Uiso 1 1 calc R . .
H47B H -0.2368 0.2836 0.5591 0.054 Uiso 1 1 calc R . .
C48 C -0.1650(2) 0.4117(2) 0.49229(15) 0.0374(6) Uani 1 1 d . . .
H48 H -0.1957 0.4465 0.5388 0.056 Uiso 1 1 calc R . .
H48A H -0.2231 0.3874 0.4439 0.056 Uiso 1 1 calc R . .
H48B H -0.1066 0.4624 0.4889 0.056 Uiso 1 1 calc R . .
C49 C -0.33770(18) 0.13484(16) -0.07694(12) 0.0198(5) Uani 1 1 d . . .
C50 C -0.42962(19) 0.18102(17) -0.06162(13) 0.0220(5) Uani 1 1 d . . .
H50 H -0.4208 0.2481 -0.0192 0.026 Uiso 1 1 calc R . .
C51 C -0.53434(18) 0.13133(17) -0.10690(13) 0.0222(5) Uani 1 1 d . . .
C52 C -0.54430(19) 0.03151(17) -0.16720(13) 0.0227(5) Uani 1 1 d . . .
H52 H -0.6153 -0.0040 -0.1985 0.027 Uiso 1 1 calc R . .
C53 C -0.45354(19) -0.01820(17) -0.18333(13) 0.0221(5) Uani 1 1 d . . .
C54 C -0.35040(19) 0.03563(16) -0.13736(13) 0.0211(5) Uani 1 1 d . . .
H54 H -0.2874 0.0039 -0.1475 0.025 Uiso 1 1 calc R . .
C55 C -0.63280(19) 0.18838(18) -0.08936(14) 0.0273(5) Uani 1 1 d . . .
C56 C -0.6490(2) 0.1985(2) -0.00625(17) 0.0430(7) Uani 1 1 d . . .
H56 H -0.7119 0.2343 0.0052 0.065 Uiso 1 1 calc R . .
H56A H -0.5826 0.2403 0.0336 0.065 Uiso 1 1 calc R . .
H56B H -0.6628 0.1275 -0.0045 0.065 Uiso 1 1 calc R . .
C57 C -0.6087(2) 0.29996(19) -0.09095(17) 0.0360(6) Uani 1 1 d . . .
H57 H -0.6722 0.3356 -0.0817 0.054 Uiso 1 1 calc R . .
H57A H -0.5943 0.2941 -0.1430 0.054 Uiso 1 1 calc R . .
H57B H -0.5440 0.3415 -0.0492 0.054 Uiso 1 1 calc R . .
C58 C -0.7391(2) 0.1294(2) -0.15040(19) 0.0436(7) Uani 1 1 d . . .
H58 H -0.7595 0.0598 -0.1476 0.065 Uiso 1 1 calc R . .
H58A H -0.7281 0.1195 -0.2039 0.065 Uiso 1 1 calc R . .
H58B H -0.7980 0.1711 -0.1389 0.065 Uiso 1 1 calc R . .
C59 C -0.4648(2) -0.12935(17) -0.24811(14) 0.0268(5) Uani 1 1 d . . .
C60 C -0.5789(3) -0.1683(2) -0.3016(2) 0.0561(9) Uani 1 1 d . . .
H60 H -0.5810 -0.2380 -0.3431 0.084 Uiso 1 1 calc R . .
H60A H -0.5965 -0.1174 -0.3264 0.084 Uiso 1 1 calc R . .
H60B H -0.6329 -0.1745 -0.2698 0.084 Uiso 1 1 calc R . .
C61 C -0.3811(3) -0.1283(2) -0.30001(18) 0.0532(9) Uani 1 1 d . . .
H61 H -0.3066 -0.1073 -0.2667 0.080 Uiso 1 1 calc R . .
H61A H -0.3946 -0.0774 -0.3255 0.080 Uiso 1 1 calc R . .
H61B H -0.3885 -0.1996 -0.3410 0.080 Uiso 1 1 calc R . .
C62 C -0.4413(3) -0.2074(2) -0.20819(18) 0.0528(8) Uani 1 1 d . . .
H62 H -0.4922 -0.2064 -0.1728 0.079 Uiso 1 1 calc R . .
H62A H -0.3655 -0.1869 -0.1771 0.079 Uiso 1 1 calc R . .
H62B H -0.4511 -0.2792 -0.2489 0.079 Uiso 1 1 calc R . .
C63 C 0.562(2) 0.540(2) 0.4749(14) 0.105(9) Uani 0.50 1 d P A -1
H63 H 0.6403 0.5555 0.5013 0.127 Uiso 0.50 1 calc PR A -1
H63A H 0.5528 0.5800 0.4391 0.127 Uiso 0.50 1 calc PR A -1
C64 C 0.5015(19) 0.5783(15) 0.5324(10) 0.154(10) Uani 0.50 1 d P A -1
H64 H 0.4435 0.6146 0.5152 0.185 Uiso 0.50 1 calc PR A -1
H64A H 0.5492 0.6276 0.5836 0.185 Uiso 0.50 1 calc PR A -1
C65 C 0.4482(13) 0.4655(12) 0.5390(8) 0.039(3) Uani 0.50 1 d P A -1
H65 H 0.4638 0.4669 0.5939 0.046 Uiso 0.50 1 calc PR A -1
H65A H 0.3685 0.4432 0.5152 0.046 Uiso 0.50 1 calc PR A -1
C66 C 0.5170(9) 0.4035(9) 0.4885(6) 0.060(3) Uani 0.50 1 d P A -1
H66 H 0.5903 0.4129 0.5224 0.072 Uiso 0.50 1 calc PR A -1
H66A H 0.4841 0.3273 0.4689 0.072 Uiso 0.50 1 calc PR A -1
C67 C 0.9763(7) 0.9512(6) 0.0612(5) 0.047(2) Uani 0.50 1 d P B -1
H67 H 0.9254 0.9800 0.0962 0.056 Uiso 0.50 1 calc PR B -1
H67A H 0.9767 0.8760 0.0546 0.056 Uiso 0.50 1 calc PR B -1
C68 C 0.9404(9) 0.9592(9) -0.0193(7) 0.067(4) Uani 0.50 1 d P B -1
H68 H 0.9284 0.8881 -0.0625 0.080 Uiso 0.50 1 calc PR B -1
H68A H 0.8709 0.9880 -0.0218 0.080 Uiso 0.50 1 calc PR B -1
C69 C 1.0280(10) 1.0303(9) -0.0278(7) 0.065(3) Uani 0.50 1 d P B -1
H69 H 0.9980 1.0849 -0.0450 0.078 Uiso 0.50 1 calc PR B -1
H69A H 1.0687 0.9901 -0.0671 0.078 Uiso 0.50 1 calc PR B -1
C70 C 1.1037(7) 1.0824(6) 0.0566(5) 0.0445(18) Uani 0.50 1 d P B -1
H70 H 1.1818 1.0923 0.0530 0.053 Uiso 0.50 1 calc PR B -1
H70A H 1.0853 1.1525 0.0861 0.053 Uiso 0.50 1 calc PR B -1
Zn1 Zn 0.01542(2) 0.36412(2) 0.085930(16) 0.01893(11) Uani 1 1 d . . .
N1 N 0.15092(15) 0.42766(13) 0.05590(10) 0.0183(4) Uani 1 1 d . . .
N2 N 0.11628(15) 0.37487(13) 0.19017(10) 0.0189(4) Uani 1 1 d . . .
N3 N -0.09946(14) 0.25738(13) 0.10101(10) 0.0175(4) Uani 1 1 d . . .
N4 N -0.06318(15) 0.30947(13) -0.03339(10) 0.0182(4) Uani 1 1 d . . .
O1 O 0.04984(12) 0.49027(11) -0.11409(8) 0.0206(3) Uani 1 1 d . . .
O2 O 1.0844(4) 1.0120(5) 0.0948(3) 0.0758(15) Uani 0.50 1 d P B -1
O3 O 0.5310(5) 0.4264(4) 0.4266(3) 0.0668(13) Uani 0.50 1 d P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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_3
N1 C1 C2 111.68(19) .
N1 C1 C20 125.68(19) .
C2 C1 C20 122.57(19) .
C3 C2 C1 106.13(18) .
C3 C2 H2 126.9 .
C1 C2 H2 126.9 .
C2 C3 C4 107.11(19) .
C2 C3 H3 126.4 .
C4 C3 H3 126.4 .
N1 C4 C5 125.10(18) .
N1 C4 C3 109.39(18) .
C5 C4 C3 125.1(2) .
C4 C5 C6 125.9(2) .
C4 C5 C21 116.53(18) .
C6 C5 C21 117.47(18) .
N2 C6 C5 125.30(19) .
N2 C6 C7 110.05(18) .
C5 C6 C7 124.6(2) .
C8 C7 C6 106.9(2) .
C8 C7 H7 126.5 .
C6 C7 H7 126.5 .
C7 C8 C9 106.77(19) .
C7 C8 H8 126.6 .
C9 C8 H8 126.6 .
N2 C9 C10 125.1(2) .
N2 C9 C8 110.31(18) .
C10 C9 C8 124.6(2) .
C11 C10 C9 125.20(19) .
C11 C10 C35 117.63(18) .
C9 C10 C35 117.0(2) .
N3 C11 C10 126.05(19) .
N3 C11 C12 109.64(19) .
C10 C11 C12 124.18(19) .
C13 C12 C11 106.94(19) .
C13 C12 H12 126.5 .
C11 C12 H12 126.5 .
C12 C13 C14 107.16(19) .
C12 C13 H13 126.4 .
C14 C13 H13 126.4 .
N3 C14 C15 125.49(19) .
N3 C14 C13 109.62(18) .
C15 C14 C13 124.9(2) .
C16 C15 C14 125.7(2) .
C16 C15 C49 116.64(19) .
C14 C15 C49 117.63(18) .
N4 C16 C15 125.42(19) .
N4 C16 C17 109.15(18) .
C15 C16 C17 124.9(2) .
C18 C17 C16 107.1(2) .
C18 C17 H17 126.5 .
C16 C17 H17 126.5 .
C17 C18 C19 106.41(19) .
C17 C18 H18 126.8 .
C19 C18 H18 126.8 .
N4 C19 C18 111.31(18) .
N4 C19 C20 125.33(19) .
C18 C19 C20 123.29(19) .
O1 C20 C1 119.23(19) .
O1 C20 C19 118.57(19) .
C1 C20 C19 122.20(18) .
C22 C21 C26 120.0(2) .
C22 C21 C5 120.42(19) .
C26 C21 C5 119.50(19) .
C21 C22 C23 120.8(2) .
C21 C22 H22 119.6 .
C23 C22 H22 119.6 .
C24 C23 C22 117.8(2) .
C24 C23 C27 120.6(2) .
C22 C23 C27 121.66(19) .
C23 C24 C25 122.8(2) .
C23 C24 H24 118.6 .
C25 C24 H24 118.6 .
C26 C25 C24 117.5(2) .
C26 C25 C31 122.3(2) .
C24 C25 C31 120.1(2) .
C25 C26 C21 121.0(2) .
C25 C26 H26 119.5 .
C21 C26 H26 119.5 .
C28 C27 C23 111.4(2) .
C28 C27 C29 108.37(19) .
C23 C27 C29 111.38(19) .
C28 C27 C30 108.2(2) .
C23 C27 C30 108.18(18) .
C29 C27 C30 109.2(2) .
C27 C28 H28 109.5 .
C27 C28 H28A 109.5 .
H28 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C29 H29 109.5 .
C27 C29 H29A 109.5 .
H29 C29 H29A 109.5 .
C27 C29 H29B 109.5 .
H29 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C27 C30 H30 109.5 .
C27 C30 H30A 109.5 .
H30 C30 H30A 109.5 .
C27 C30 H30B 109.5 .
H30 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C33 C31 C34 110.4(3) .
C33 C31 C25 112.1(2) .
C34 C31 C25 111.8(2) .
C33 C31 C32 109.8(3) .
C34 C31 C32 105.6(3) .
C25 C31 C32 106.9(2) .
C31 C32 H32 109.5 .
C31 C32 H32A 109.5 .
H32 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C33 H33 109.5 .
C31 C33 H33A 109.5 .
H33 C33 H33A 109.5 .
C31 C33 H33B 109.5 .
H33 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C31 C34 H34 109.5 .
C31 C34 H34A 109.5 .
H34 C34 H34A 109.5 .
C31 C34 H34B 109.5 .
H34 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C36 C35 C40 119.78(19) .
C36 C35 C10 118.34(18) .
C40 C35 C10 121.87(19) .
C35 C36 C37 121.0(2) .
C35 C36 H36 119.5 .
C37 C36 H36 119.5 .
C36 C37 C38 117.6(2) .
C36 C37 C41 122.1(2) .
C38 C37 C41 120.27(19) .
C39 C38 C37 122.86(19) .
C39 C38 H38 118.6 .
C37 C38 H38 118.6 .
C38 C39 C40 117.65(19) .
C38 C39 C45 120.04(19) .
C40 C39 C45 122.29(19) .
C35 C40 C39 121.0(2) .
C35 C40 H40 119.5 .
C39 C40 H40 119.5 .
C42 C41 C43 108.6(2) .
C42 C41 C37 112.3(2) .
C43 C41 C37 108.1(2) .
C42 C41 C44 107.8(2) .
C43 C41 C44 109.8(2) .
C37 C41 C44 110.1(2) .
C41 C42 H42 109.5 .
C41 C42 H42A 109.5 .
H42 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
H42 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C41 C43 H43 109.5 .
C41 C43 H43A 109.5 .
H43 C43 H43A 109.5 .
C41 C43 H43B 109.5 .
H43 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C41 C44 H44 109.5 .
C41 C44 H44A 109.5 .
H44 C44 H44A 109.5 .
C41 C44 H44B 109.5 .
H44 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C46 C45 C48 108.8(2) .
C46 C45 C47 109.2(2) .
C48 C45 C47 107.6(2) .
C46 C45 C39 109.0(2) .
C48 C45 C39 112.26(18) .
C47 C45 C39 109.86(19) .
C45 C46 H46 109.5 .
C45 C46 H46A 109.5 .
H46 C46 H46A 109.5 .
C45 C46 H46B 109.5 .
H46 C46 H46B 109.5 .
H46A C46 H46B 109.5 .
C45 C47 H47 109.5 .
C45 C47 H47A 109.5 .
H47 C47 H47A 109.5 .
C45 C47 H47B 109.5 .
H47 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C45 C48 H48 109.5 .
C45 C48 H48A 109.5 .
H48 C48 H48A 109.5 .
C45 C48 H48B 109.5 .
H48 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C54 C49 C50 119.5(2) .
C54 C49 C15 121.17(19) .
C50 C49 C15 119.28(18) .
C49 C50 C51 121.5(2) .
C49 C50 H50 119.3 .
C51 C50 H50 119.3 .
C50 C51 C52 117.6(2) .
C50 C51 C55 119.22(19) .
C52 C51 C55 123.2(2) .
C51 C52 C53 122.4(2) .
C51 C52 H52 118.8 .
C53 C52 H52 118.8 .
C54 C53 C52 117.79(19) .
C54 C53 C59 119.7(2) .
C52 C53 C59 122.5(2) .
C49 C54 C53 121.2(2) .
C49 C54 H54 119.4 .
C53 C54 H54 119.4 .
C58 C55 C57 107.9(2) .
C58 C55 C56 109.1(2) .
C57 C55 C56 109.1(2) .
C58 C55 C51 112.52(19) .
C57 C55 C51 109.25(19) .
C56 C55 C51 108.9(2) .
C55 C56 H56 109.5 .
C55 C56 H56A 109.5 .
H56 C56 H56A 109.5 .
C55 C56 H56B 109.5 .
H56 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C55 C57 H57 109.5 .
C55 C57 H57A 109.5 .
H57 C57 H57A 109.5 .
C55 C57 H57B 109.5 .
H57 C57 H57B 109.5 .
H57A C57 H57B 109.5 .
C55 C58 H58 109.5 .
C55 C58 H58A 109.5 .
H58 C58 H58A 109.5 .
C55 C58 H58B 109.5 .
H58 C58 H58B 109.5 .
H58A C58 H58B 109.5 .
C62 C59 C60 108.4(2) .
C62 C59 C61 108.6(2) .
C60 C59 C61 108.5(2) .
C62 C59 C53 108.7(2) .
C60 C59 C53 112.6(2) .
C61 C59 C53 109.99(19) .
C59 C60 H60 109.5 .
C59 C60 H60A 109.5 .
H60 C60 H60A 109.5 .
C59 C60 H60B 109.5 .
H60 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C59 C61 H61 109.5 .
C59 C61 H61A 109.5 .
H61 C61 H61A 109.5 .
C59 C61 H61B 109.5 .
H61 C61 H61B 109.5 .
H61A C61 H61B 109.5 .
C59 C62 H62 109.5 .
C59 C62 H62A 109.5 .
H62 C62 H62A 109.5 .
C59 C62 H62B 109.5 .
H62 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
C64 C63 O3 115(2) .
C64 C63 H63 108.5 .
O3 C63 H63 108.5 .
C64 C63 H63A 108.5 .
O3 C63 H63A 108.5 .
H63 C63 H63A 107.5 .
C63 C64 C65 101.0(18) .
C63 C64 H64 111.6 .
C65 C64 H64 111.6 .
C63 C64 H64A 111.6 .
C65 C64 H64A 111.6 .
H64 C64 H64A 109.4 .
C66 C65 C64 92.3(12) .
C66 C65 H65 113.2 .
C64 C65 H65 113.2 .
C66 C65 H65A 113.2 .
C64 C65 H65A 113.2 .
H65 C65 H65A 110.6 .
O3 C66 C65 117.1(12) .
O3 C66 H66 108.0 .
C65 C66 H66 108.0 .
O3 C66 H66A 108.0 .
C65 C66 H66A 108.0 .
H66 C66 H66A 107.3 .
O2 C67 C68 106.7(7) .
O2 C67 H67 110.4 .
C68 C67 H67 110.4 .
O2 C67 H67A 110.4 .
C68 C67 H67A 110.4 .
H67 C67 H67A 108.6 .
C69 C68 C67 107.0(11) .
C69 C68 H68 110.3 .
C67 C68 H68 110.3 .
C69 C68 H68A 110.3 .
C67 C68 H68A 110.3 .
H68 C68 H68A 108.6 .
C68 C69 C70 104.5(10) .
C68 C69 H69 110.9 .
C70 C69 H69 110.9 .
C68 C69 H69A 110.9 .
C70 C69 H69A 110.9 .
H69 C69 H69A 108.9 .
O2 C70 C69 105.8(7) .
O2 C70 H70 110.6 .
C69 C70 H70 110.6 .
O2 C70 H70A 110.6 .
C69 C70 H70A 110.6 .
H70 C70 H70A 108.7 .
N2 Zn1 N3 88.92(7) .
N2 Zn1 N1 88.75(7) .
N3 Zn1 N1 161.79(7) .
N2 Zn1 N4 161.28(7) .
N3 Zn1 N4 88.59(7) .
N1 Zn1 N4 87.85(7) .
N2 Zn1 O1 105.89(6) 2_565
N3 Zn1 O1 105.38(6) 2_565
N1 Zn1 O1 92.62(6) 2_565
N4 Zn1 O1 92.65(6) 2_565
C1 N1 C4 105.57(17) .
C1 N1 Zn1 124.52(15) .
C4 N1 Zn1 126.46(13) .
C6 N2 C9 105.93(17) .
C6 N2 Zn1 126.88(14) .
C9 N2 Zn1 127.05(15) .
C14 N3 C11 106.62(17) .
C14 N3 Zn1 126.96(14) .
C11 N3 Zn1 126.17(14) .
C19 N4 C16 105.94(17) .
C19 N4 Zn1 124.59(14) .
C16 N4 Zn1 126.43(13) .
C20 O1 Zn1 121.19(12) 2_565
C70 O2 C67 109.4(6) .
C66 O3 C63 92.3(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.347(3) .
C1 C2 1.430(3) .
C1 C20 1.448(3) .
C2 C3 1.356(3) .
C2 H2 0.9500 .
C3 C4 1.438(3) .
C3 H3 0.9500 .
C4 N1 1.387(3) .
C4 C5 1.390(3) .
C5 C6 1.416(3) .
C5 C21 1.498(3) .
C6 N2 1.370(3) .
C6 C7 1.432(3) .
C7 C8 1.358(3) .
C7 H7 0.9500 .
C8 C9 1.428(3) .
C8 H8 0.9500 .
C9 N2 1.371(3) .
C9 C10 1.412(3) .
C10 C11 1.407(3) .
C10 C35 1.492(3) .
C11 N3 1.368(3) .
C11 C12 1.443(3) .
C12 C13 1.349(3) .
C12 H12 0.9500 .
C13 C14 1.440(3) .
C13 H13 0.9500 .
C14 N3 1.368(3) .
C14 C15 1.412(3) .
C15 C16 1.395(3) .
C15 C49 1.489(3) .
C16 N4 1.381(3) .
C16 C17 1.440(3) .
C17 C18 1.355(3) .
C17 H17 0.9500 .
C18 C19 1.425(3) .
C18 H18 0.9500 .
C19 N4 1.350(3) .
C19 C20 1.450(3) .
C20 O1 1.267(2) .
C21 C22 1.386(3) .
C21 C26 1.389(3) .
C22 C23 1.391(3) .
C22 H22 0.9500 .
C23 C24 1.390(3) .
C23 C27 1.529(3) .
C24 C25 1.398(3) .
C24 H24 0.9500 .
C25 C26 1.386(3) .
C25 C31 1.536(3) .
C26 H26 0.9500 .
C27 C28 1.526(3) .
C27 C29 1.533(3) .
C27 C30 1.534(3) .
C28 H28 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C29 H29 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 H30 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 C33 1.498(4) .
C31 C34 1.527(5) .
C31 C32 1.535(5) .
C32 H32 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C33 H33 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C34 H34 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C35 C36 1.388(3) .
C35 C40 1.389(3) .
C36 C37 1.394(3) .
C36 H36 0.9500 .
C37 C38 1.394(3) .
C37 C41 1.533(3) .
C38 C39 1.392(3) .
C38 H38 0.9500 .
C39 C40 1.394(3) .
C39 C45 1.540(3) .
C40 H40 0.9500 .
C41 C42 1.528(4) .
C41 C43 1.529(4) .
C41 C44 1.535(4) .
C42 H42 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C43 H43 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C44 H44 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C45 C46 1.524(4) .
C45 C48 1.525(3) .
C45 C47 1.538(3) .
C46 H46 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C47 H47 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C48 H48 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C49 C54 1.387(3) .
C49 C50 1.387(3) .
C50 C51 1.390(3) .
C50 H50 0.9500 .
C51 C52 1.396(3) .
C51 C55 1.540(3) .
C52 C53 1.400(3) .
C52 H52 0.9500 .
C53 C54 1.390(3) .
C53 C59 1.536(3) .
C54 H54 0.9500 .
C55 C58 1.527(4) .
C55 C57 1.533(3) .
C55 C56 1.534(4) .
C56 H56 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C57 H57 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C58 H58 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C59 C62 1.518(4) .
C59 C60 1.518(4) .
C59 C61 1.531(4) .
C60 H60 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C61 H61 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C62 H62 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C63 C64 1.38(3) .
C63 O3 1.46(3) .
C63 H63 0.9900 .
C63 H63A 0.9900 .
C64 C65 1.67(3) .
C64 H64 0.9900 .
C64 H64A 0.9900 .
C65 C66 1.47(2) .
C65 H65 0.9900 .
C65 H65A 0.9900 .
C66 O3 1.315(12) .
C66 H66 0.9900 .
C66 H66A 0.9900 .
C67 O2 1.428(10) .
C67 C68 1.520(14) .
C67 H67 0.9900 .
C67 H67A 0.9900 .
C68 C69 1.456(15) .
C68 H68 0.9900 .
C68 H68A 0.9900 .
C69 C70 1.552(15) .
C69 H69 0.9900 .
C69 H69A 0.9900 .
C70 O2 1.401(8) .
C70 H70 0.9900 .
C70 H70A 0.9900 .
Zn1 N2 2.0633(18) .
Zn1 N3 2.0648(17) .
Zn1 N1 2.0703(18) .
Zn1 N4 2.0788(18) .
Zn1 O1 2.1478(14) 2_565
O1 Zn1 2.1478(14) 2_565
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_4
N1 C1 C2 C3 -0.1(2) . .
C20 C1 C2 C3 176.98(18) . .
C1 C2 C3 C4 -2.0(2) . .
C2 C3 C4 N1 3.5(2) . .
C2 C3 C4 C5 -169.8(2) . .
N1 C4 C5 C6 0.4(3) . .
C3 C4 C5 C6 172.6(2) . .
N1 C4 C5 C21 -176.09(18) . .
C3 C4 C5 C21 -3.9(3) . .
C4 C5 C6 N2 -2.4(3) . .
C21 C5 C6 N2 174.05(19) . .
C4 C5 C6 C7 175.3(2) . .
C21 C5 C6 C7 -8.2(3) . .
N2 C6 C7 C8 0.5(2) . .
C5 C6 C7 C8 -177.5(2) . .
C6 C7 C8 C9 -0.4(2) . .
C7 C8 C9 N2 0.2(2) . .
C7 C8 C9 C10 177.6(2) . .
N2 C9 C10 C11 1.3(3) . .
C8 C9 C10 C11 -175.7(2) . .
N2 C9 C10 C35 176.28(19) . .
C8 C9 C10 C35 -0.7(3) . .
C9 C10 C11 N3 0.6(3) . .
C35 C10 C11 N3 -174.30(19) . .
C9 C10 C11 C12 176.0(2) . .
C35 C10 C11 C12 1.1(3) . .
N3 C11 C12 C13 0.3(2) . .
C10 C11 C12 C13 -175.8(2) . .
C11 C12 C13 C14 0.5(2) . .
C12 C13 C14 N3 -1.1(2) . .
C12 C13 C14 C15 177.3(2) . .
N3 C14 C15 C16 0.7(3) . .
C13 C14 C15 C16 -177.4(2) . .
N3 C14 C15 C49 -175.94(18) . .
C13 C14 C15 C49 6.0(3) . .
C14 C15 C16 N4 -0.7(3) . .
C49 C15 C16 N4 176.00(19) . .
C14 C15 C16 C17 -171.8(2) . .
C49 C15 C16 C17 4.9(3) . .
N4 C16 C17 C18 -2.5(2) . .
C15 C16 C17 C18 169.9(2) . .
C16 C17 C18 C19 0.8(2) . .
C17 C18 C19 N4 1.2(2) . .
C17 C18 C19 C20 -175.89(19) . .
N1 C1 C20 O1 166.61(18) . .
C2 C1 C20 O1 -10.1(3) . .
N1 C1 C20 C19 -13.4(3) . .
C2 C1 C20 C19 169.94(19) . .
N4 C19 C20 O1 -165.79(19) . .
C18 C19 C20 O1 10.9(3) . .
N4 C19 C20 C1 14.2(3) . .
C18 C19 C20 C1 -169.16(19) . .
C4 C5 C21 C22 -81.7(2) . .
C6 C5 C21 C22 101.6(2) . .
C4 C5 C21 C26 95.2(2) . .
C6 C5 C21 C26 -81.6(2) . .
C26 C21 C22 C23 0.4(3) . .
C5 C21 C22 C23 177.21(18) . .
C21 C22 C23 C24 -0.6(3) . .
C21 C22 C23 C27 178.76(19) . .
C22 C23 C24 C25 0.0(3) . .
C27 C23 C24 C25 -179.4(2) . .
C23 C24 C25 C26 1.0(3) . .
C23 C24 C25 C31 -179.2(2) . .
C24 C25 C26 C21 -1.2(3) . .
C31 C25 C26 C21 178.9(2) . .
C22 C21 C26 C25 0.6(3) . .
C5 C21 C26 C25 -176.27(19) . .
C24 C23 C27 C28 -162.2(2) . .
C22 C23 C27 C28 18.4(3) . .
C24 C23 C27 C29 -41.0(3) . .
C22 C23 C27 C29 139.6(2) . .
C24 C23 C27 C30 79.0(3) . .
C22 C23 C27 C30 -100.4(2) . .
C26 C25 C31 C33 -138.8(3) . .
C24 C25 C31 C33 41.3(4) . .
C26 C25 C31 C34 -14.3(4) . .
C24 C25 C31 C34 165.9(3) . .
C26 C25 C31 C32 100.9(3) . .
C24 C25 C31 C32 -79.0(3) . .
C11 C10 C35 C36 86.5(3) . .
C9 C10 C35 C36 -88.9(2) . .
C11 C10 C35 C40 -94.5(2) . .
C9 C10 C35 C40 90.1(3) . .
C40 C35 C36 C37 -1.0(3) . .
C10 C35 C36 C37 178.0(2) . .
C35 C36 C37 C38 0.8(3) . .
C35 C36 C37 C41 -176.7(2) . .
C36 C37 C38 C39 0.2(4) . .
C41 C37 C38 C39 177.8(2) . .
C37 C38 C39 C40 -0.9(3) . .
C37 C38 C39 C45 -179.6(2) . .
C36 C35 C40 C39 0.3(3) . .
C10 C35 C40 C39 -178.7(2) . .
C38 C39 C40 C35 0.7(3) . .
C45 C39 C40 C35 179.3(2) . .
C36 C37 C41 C42 -11.1(4) . .
C38 C37 C41 C42 171.5(2) . .
C36 C37 C41 C43 108.8(3) . .
C38 C37 C41 C43 -68.7(3) . .
C36 C37 C41 C44 -131.3(2) . .
C38 C37 C41 C44 51.3(3) . .
C38 C39 C45 C46 66.4(3) . .
C40 C39 C45 C46 -112.2(2) . .
C38 C39 C45 C48 -172.9(2) . .
C40 C39 C45 C48 8.4(3) . .
C38 C39 C45 C47 -53.2(3) . .
C40 C39 C45 C47 128.1(2) . .
C16 C15 C49 C54 76.6(3) . .
C14 C15 C49 C54 -106.4(2) . .
C16 C15 C49 C50 -100.7(2) . .
C14 C15 C49 C50 76.3(3) . .
C54 C49 C50 C51 -1.7(3) . .
C15 C49 C50 C51 175.61(19) . .
C49 C50 C51 C52 1.7(3) . .
C49 C50 C51 C55 -177.6(2) . .
C50 C51 C52 C53 -0.6(3) . .
C55 C51 C52 C53 178.7(2) . .
C51 C52 C53 C54 -0.6(3) . .
C51 C52 C53 C59 178.3(2) . .
C50 C49 C54 C53 0.5(3) . .
C15 C49 C54 C53 -176.81(19) . .
C52 C53 C54 C49 0.7(3) . .
C59 C53 C54 C49 -178.22(19) . .
C50 C51 C55 C58 173.2(2) . .
C52 C51 C55 C58 -6.1(3) . .
C50 C51 C55 C57 53.3(3) . .
C52 C51 C55 C57 -125.9(2) . .
C50 C51 C55 C56 -65.7(3) . .
C52 C51 C55 C56 115.0(2) . .
C54 C53 C59 C62 69.8(3) . .
C52 C53 C59 C62 -109.0(3) . .
C54 C53 C59 C60 -170.1(2) . .
C52 C53 C59 C60 11.0(3) . .
C54 C53 C59 C61 -49.0(3) . .
C52 C53 C59 C61 132.2(3) . .
O3 C63 C64 C65 18(3) . .
C63 C64 C65 C66 9(2) . .
C64 C65 C66 O3 -40.2(14) . .
O2 C67 C68 C69 -3.1(10) . .
C67 C68 C69 C70 -11.9(10) . .
C68 C69 C70 O2 23.4(9) . .
C2 C1 N1 C4 2.3(2) . .
C20 C1 N1 C4 -174.73(18) . .
C2 C1 N1 Zn1 162.38(14) . .
C20 C1 N1 Zn1 -14.6(3) . .
C5 C4 N1 C1 169.76(19) . .
C3 C4 N1 C1 -3.5(2) . .
C5 C4 N1 Zn1 10.2(3) . .
C3 C4 N1 Zn1 -163.09(14) . .
N2 Zn1 N1 C1 -169.24(16) . .
N3 Zn1 N1 C1 108.0(2) . .
N4 Zn1 N1 C1 29.17(16) . .
O1 Zn1 N1 C1 -63.39(16) 2_565 .
N2 Zn1 N1 C4 -13.30(16) . .
N3 Zn1 N1 C4 -96.0(3) . .
N4 Zn1 N1 C4 -174.90(16) . .
O1 Zn1 N1 C4 92.54(16) 2_565 .
C5 C6 N2 C9 177.65(19) . .
C7 C6 N2 C9 -0.4(2) . .
C5 C6 N2 Zn1 -6.5(3) . .
C7 C6 N2 Zn1 175.53(14) . .
C10 C9 N2 C6 -177.3(2) . .
C8 C9 N2 C6 0.1(2) . .
C10 C9 N2 Zn1 6.9(3) . .
C8 C9 N2 Zn1 -175.76(14) . .
N3 Zn1 N2 C6 173.53(17) . .
N1 Zn1 N2 C6 11.58(17) . .
N4 Zn1 N2 C6 91.1(3) . .
O1 Zn1 N2 C6 -80.79(17) 2_565 .
N3 Zn1 N2 C9 -11.44(17) . .
N1 Zn1 N2 C9 -173.38(17) . .
N4 Zn1 N2 C9 -93.8(3) . .
O1 Zn1 N2 C9 94.25(17) 2_565 .
C15 C14 N3 C11 -177.10(19) . .
C13 C14 N3 C11 1.2(2) . .
C15 C14 N3 Zn1 8.3(3) . .
C13 C14 N3 Zn1 -173.31(14) . .
C10 C11 N3 C14 175.0(2) . .
C12 C11 N3 C14 -0.9(2) . .
C10 C11 N3 Zn1 -10.4(3) . .
C12 C11 N3 Zn1 173.66(14) . .
N2 Zn1 N3 C14 -173.48(17) . .
N1 Zn1 N3 C14 -90.8(3) . .
N4 Zn1 N3 C14 -12.03(17) . .
O1 Zn1 N3 C14 80.34(17) 2_565 .
N2 Zn1 N3 C11 13.00(17) . .
N1 Zn1 N3 C11 95.7(3) . .
N4 Zn1 N3 C11 174.45(17) . .
O1 Zn1 N3 C11 -93.19(17) 2_565 .
C18 C19 N4 C16 -2.7(2) . .
C20 C19 N4 C16 174.29(19) . .
C18 C19 N4 Zn1 -164.02(14) . .
C20 C19 N4 Zn1 13.0(3) . .
C15 C16 N4 C19 -169.1(2) . .
C17 C16 N4 C19 3.2(2) . .
C15 C16 N4 Zn1 -8.3(3) . .
C17 C16 N4 Zn1 164.02(14) . .
N2 Zn1 N4 C19 -108.1(2) . .
N3 Zn1 N4 C19 169.44(17) . .
N1 Zn1 N4 C19 -28.41(17) . .
O1 Zn1 N4 C19 64.11(17) 2_565 .
N2 Zn1 N4 C16 94.4(3) . .
N3 Zn1 N4 C16 11.97(17) . .
N1 Zn1 N4 C16 174.11(17) . .
O1 Zn1 N4 C16 -93.36(17) 2_565 .
C1 C20 O1 Zn1 -89.4(2) . 2_565
C19 C20 O1 Zn1 90.54(19) . 2_565
C69 C70 O2 C67 -26.3(8) . .
C68 C67 O2 C70 18.9(9) . .
C65 C66 O3 C63 49.7(11) . .
C64 C63 O3 C66 -39(2) . .
