#------------------------------------------------------------------------------
#$Date: 2019-11-03 17:29:00 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221970 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/89/4128935.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_4128935
loop_
_publ_author_name
'Zhang, Huacheng'
'Lee, Juhoon'
'Brewster, 2nd, James T'
'Chi, Xiaodong'
'Lynch, Vincent M.'
'Sessler, Jonathan L.'
_publ_section_title
;
 Cation-based Structural Tuning of Pyridine Dipyrrolate Cages and
 Morphological Control over Their Self-assembly.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4749
_journal_page_last               4755
_journal_paper_doi               10.1021/jacs.9b01042
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C103 H127 N14 O19 Zn4'
_chemical_formula_weight         2126.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 96.438(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.5925(8)
_cell_length_b                   12.2482(4)
_cell_length_c                   41.9139(15)
_cell_measurement_reflns_used    11171
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.18
_cell_measurement_theta_min      3.56
_cell_volume                     11015.0(7)
_computing_cell_refinement
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_data_collection
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_data_reduction
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'Shelxl-2013, Sheldrick, G. M.'
_computing_structure_solution
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Agilent SuperNova with Atlas S2 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            67804
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.322
_diffrn_reflns_theta_min         3.609
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       needle
_exptl_crystal_F_000             4460
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1493
_refine_ls_number_reflns         22511
_refine_ls_number_restraints     1146
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.1053
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0770P)²+64.7725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2494
_refine_ls_wR_factor_ref         0.2686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15954
_reflns_number_total             22511
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b01042_si_004.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4128935
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2814(3) 0.7771(6) 0.56952(16) 0.0322(15) Uani 1 1 d . U . . .
C2 C 0.2784(3) 0.7634(7) 0.53463(17) 0.0408(17) Uani 1 1 d . U . . .
C5 C 0.3136(3) 0.7170(6) 0.48832(15) 0.0324(15) Uani 1 1 d . U . . .
C3 C 0.2349(6) 0.8093(9) 0.5090(4) 0.030(3) Uani 0.47 1 d D U P A 1
C4 C 0.2556(11) 0.7730(14) 0.4809(4) 0.035(4) Uani 0.47 1 d D U P A 1
C16 C 0.1743(6) 0.8677(12) 0.5127(4) 0.040(4) Uani 0.47 1 d D U P A 1
H16A H 0.158567 0.844708 0.532897 0.048 Uiso 0.47 1 calc R U P A 1
H16B H 0.142753 0.847898 0.494609 0.048 Uiso 0.47 1 calc R U P A 1
C17 C 0.1849(10) 0.9964(14) 0.5130(6) 0.084(7) Uani 0.47 1 d D U P A 1
H17A H 0.210480 1.017008 0.532912 0.126 Uiso 0.47 1 d R U P A 1
H17B H 0.144515 1.033478 0.511946 0.126 Uiso 0.47 1 d R U P A 1
H17C H 0.206207 1.017775 0.494548 0.126 Uiso 0.47 1 d R U P A 1
C18 C 0.2201(9) 0.7857(15) 0.4477(4) 0.040(4) Uani 0.47 1 d D U P A 1
H18A H 0.249901 0.792262 0.431481 0.048 Uiso 0.47 1 calc R U P A 1
H18B H 0.194556 0.852917 0.446932 0.048 Uiso 0.47 1 calc R U P A 1
C19 C 0.1764(8) 0.6824(19) 0.4398(4) 0.046(5) Uani 0.47 1 d D U P A 1
H19A H 0.202107 0.617548 0.437577 0.069 Uiso 0.47 1 d R U P A 1
H19B H 0.149478 0.695053 0.419737 0.069 Uiso 0.47 1 d R U P A 1
H19C H 0.150520 0.671000 0.457323 0.069 Uiso 0.47 1 d R U P A 1
C3E C 0.2258(5) 0.7552(10) 0.5116(4) 0.034(3) Uani 0.53 1 d D U P A 2
C4E C 0.2495(9) 0.7364(11) 0.4814(4) 0.031(4) Uani 0.53 1 d D U P A 2
C16A C 0.1587(6) 0.7795(12) 0.5166(4) 0.047(4) Uani 0.53 1 d D U P A 2
H16C H 0.135156 0.802017 0.496064 0.057 Uiso 0.53 1 calc R U P A 2
H16D H 0.157352 0.840211 0.532145 0.057 Uiso 0.53 1 calc R U P A 2
C17A C 0.1275(8) 0.6730(17) 0.5300(5) 0.082(6) Uani 0.53 1 d D U P A 2
H17D H 0.140225 0.608488 0.518580 0.124 Uiso 0.53 1 calc R U P A 2
H17E H 0.082011 0.680057 0.526721 0.124 Uiso 0.53 1 calc R U P A 2
H17F H 0.141097 0.665184 0.553027 0.124 Uiso 0.53 1 calc R U P A 2
C18A C 0.2100(7) 0.7383(11) 0.4493(3) 0.032(3) Uani 0.53 1 d D U P A 2
H18C H 0.236507 0.756155 0.432192 0.039 Uiso 0.53 1 calc R U P A 2
H18D H 0.177783 0.795745 0.449387 0.039 Uiso 0.53 1 calc R U P A 2
C19A C 0.1774(8) 0.6242(13) 0.4418(4) 0.043(4) Uani 0.53 1 d D U P A 2
H19D H 0.209246 0.566975 0.442230 0.065 Uiso 0.53 1 calc R U P A 2
H19E H 0.153549 0.626406 0.420485 0.065 Uiso 0.53 1 calc R U P A 2
H19F H 0.149306 0.608411 0.457995 0.065 Uiso 0.53 1 calc R U P A 2
C6 C 0.3610(3) 0.6751(5) 0.46896(14) 0.0249(12) Uani 1 1 d . U . . .
C7 C 0.3484(3) 0.6418(5) 0.43748(15) 0.0268(13) Uani 1 1 d . U . . .
H7 H 0.307222 0.645274 0.426861 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3969(3) 0.6031(5) 0.42158(14) 0.0251(12) Uani 1 1 d . U . . .
H8 H 0.389318 0.580552 0.399807 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4569(3) 0.5975(5) 0.43767(14) 0.0255(13) Uani 1 1 d . U . . .
H9 H 0.490719 0.571957 0.427039 0.031 Uiso 1 1 calc R U . . .
C10 C 0.4664(3) 0.6307(5) 0.47016(14) 0.0221(12) Uani 1 1 d . U . . .
C11 C 0.5263(3) 0.6270(5) 0.48982(14) 0.0253(13) Uani 1 1 d . U . . .
C12 C 0.5872(3) 0.6035(6) 0.48348(15) 0.0294(14) Uani 1 1 d . U . . .
C13 C 0.6261(3) 0.6136(6) 0.51290(15) 0.0303(14) Uani 1 1 d . U . . .
C14 C 0.5881(3) 0.6432(5) 0.53606(15) 0.0275(13) Uani 1 1 d . U . . .
C15 C 0.6020(3) 0.6623(5) 0.57083(14) 0.0266(13) Uani 1 1 d . U . . .
C20 C 0.6098(3) 0.5774(7) 0.45147(17) 0.0420(18) Uani 1 1 d . U . . .
H20A H 0.652444 0.546603 0.455149 0.050 Uiso 1 1 calc R U . . .
H20B H 0.582333 0.521395 0.440286 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6105(4) 0.6763(8) 0.43067(18) 0.047(2) Uani 1 1 d . U . . .
H21A H 0.568177 0.705723 0.426455 0.071 Uiso 1 1 calc R U . . .
H21B H 0.625828 0.656457 0.410302 0.071 Uiso 1 1 calc R U . . .
H21C H 0.637980 0.731675 0.441598 0.071 Uiso 1 1 calc R U . . .
C22 C 0.6960(3) 0.5943(7) 0.51789(18) 0.0410(17) Uani 1 1 d . U . . .
H22A H 0.707378 0.562503 0.539464 0.049 Uiso 1 1 calc R U . . .
H22B H 0.707402 0.540940 0.501798 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7321(4) 0.6975(9) 0.5149(2) 0.061(3) Uani 1 1 d . U . . .
H23A H 0.720465 0.729941 0.493741 0.092 Uiso 1 1 calc R U . . .
H23B H 0.776837 0.681055 0.517516 0.092 Uiso 1 1 calc R U . . .
H23C H 0.722771 0.749047 0.531627 0.092 Uiso 1 1 calc R U . . .
C24 C 0.6101(3) 0.5448(6) 0.68166(16) 0.0350(15) Uani 1 1 d . U . . .
C25 C 0.5549(3) 0.4886(8) 0.68969(17) 0.0444(19) Uani 1 1 d . U . . .
C26 C 0.4956(3) 0.4685(8) 0.67255(19) 0.047(2) Uani 1 1 d . U . . .
C27 C 0.4590(4) 0.4217(10) 0.69431(19) 0.057(2) Uani 1 1 d . U . . .
C28 C 0.4945(4) 0.4175(10) 0.7242(2) 0.059(2) Uani 1 1 d . U . . .
C29 C 0.4804(4) 0.3862(10) 0.7567(2) 0.065(3) Uani 1 1 d . U . . .
C30 C 0.4315(4) 0.3197(11) 0.7623(2) 0.068(3) Uani 1 1 d . U . . .
H30 H 0.405439 0.288140 0.744974 0.082 Uiso 1 1 calc R U . . .
C31 C 0.4210(4) 0.2994(11) 0.7942(2) 0.067(3) Uani 1 1 d . U . . .
H31 H 0.388006 0.252459 0.798589 0.081 Uiso 1 1 calc R U . . .
C32 C 0.4583(4) 0.3470(9) 0.8190(2) 0.057(2) Uani 1 1 d . U . . .
H32 H 0.450322 0.337521 0.840656 0.069 Uiso 1 1 calc R U . . .
C33 C 0.5083(4) 0.4100(10) 0.81113(19) 0.058(2) Uani 1 1 d . U . . .
C34 C 0.5541(4) 0.4630(9) 0.83491(18) 0.050(2) Uani 1 1 d . U . . .
C35 C 0.5548(5) 0.4974(9) 0.8667(2) 0.058(2) Uani 1 1 d . U . . .
C36 C 0.6119(4) 0.5493(8) 0.87539(19) 0.054(2) Uani 1 1 d . U . . .
C37 C 0.6451(4) 0.5495(8) 0.84854(18) 0.047(2) Uani 1 1 d . U . . .
C38 C 0.7050(4) 0.5881(7) 0.84140(18) 0.0442(19) Uani 1 1 d . U . . .
C39 C 0.4738(4) 0.5032(9) 0.6387(2) 0.054(2) Uani 1 1 d . U . . .
H39A H 0.445286 0.447004 0.628387 0.065 Uiso 1 1 calc R U . . .
H39B H 0.510198 0.508310 0.626343 0.065 Uiso 1 1 calc R U . . .
C40 C 0.4406(6) 0.6120(12) 0.6375(3) 0.088(4) Uani 1 1 d . U . . .
H40A H 0.411326 0.613282 0.653798 0.132 Uiso 1 1 calc R U . . .
H40B H 0.417739 0.622443 0.616223 0.132 Uiso 1 1 calc R U . . .
H40C H 0.471221 0.670683 0.641885 0.132 Uiso 1 1 calc R U . . .
C41 C 0.3911(4) 0.3933(11) 0.6861(2) 0.069(3) Uani 1 1 d . U . . .
H41A H 0.369709 0.397953 0.705759 0.083 Uiso 1 1 calc R U . . .
H41B H 0.371513 0.447050 0.670476 0.083 Uiso 1 1 calc R U . . .
C42 C 0.3827(4) 0.2809(12) 0.6722(3) 0.089(4) Uani 1 1 d . U . . .
H42A H 0.409853 0.271587 0.655177 0.133 Uiso 1 1 calc R U . . .
H42B H 0.339132 0.270921 0.663220 0.133 Uiso 1 1 calc R U . . .
H42C H 0.393469 0.226600 0.689083 0.133 Uiso 1 1 calc R U . . .
C43 C 0.5111(9) 0.4925(19) 0.8901(5) 0.059(5) Uani 0.58 1 d D U P B 1
H43A H 0.488616 0.421961 0.887826 0.071 Uiso 0.58 1 calc R U P B 1
H43B H 0.534269 0.494710 0.911853 0.071 Uiso 0.58 1 calc R U P B 1
C44 C 0.4669(8) 0.5788(19) 0.8872(5) 0.092(7) Uani 0.58 1 d D U P B 1
H44A H 0.483844 0.641776 0.899693 0.137 Uiso 0.58 1 calc R U P B 1
H44B H 0.428345 0.554587 0.895271 0.137 Uiso 0.58 1 calc R U P B 1
H44C H 0.458099 0.599662 0.864550 0.137 Uiso 0.58 1 calc R U P B 1
C43A C 0.4900(15) 0.470(3) 0.8853(7) 0.063(8) Uani 0.42 1 d D U P B 2
H43C H 0.479336 0.537685 0.896656 0.075 Uiso 0.42 1 calc R U P B 2
H43D H 0.455138 0.455868 0.868444 0.075 Uiso 0.42 1 calc R U P B 2
C44A C 0.4925(12) 0.383(2) 0.9077(6) 0.070(7) Uani 0.42 1 d D U P B 2
H44D H 0.484794 0.314011 0.896093 0.104 Uiso 0.42 1 calc R U P B 2
H44E H 0.460642 0.393857 0.922276 0.104 Uiso 0.42 1 calc R U P B 2
H44F H 0.533782 0.381033 0.920026 0.104 Uiso 0.42 1 calc R U P B 2
C45 C 0.6370(6) 0.6073(10) 0.9065(2) 0.081(3) Uani 1 1 d . U . . .
H45A H 0.616154 0.577101 0.924471 0.097 Uiso 1 1 calc R U . . .
H45B H 0.682186 0.592360 0.911123 0.097 Uiso 1 1 calc R U . . .
C46 C 0.6268(8) 0.7295(12) 0.9050(3) 0.113(5) Uani 1 1 d . U . . .
H46A H 0.655378 0.762300 0.891103 0.170 Uiso 1 1 calc R U . . .
H46B H 0.634870 0.760454 0.926624 0.170 Uiso 1 1 calc R U . . .
H46C H 0.583722 0.744880 0.896255 0.170 Uiso 1 1 calc R U . . .
C47 C 0.3394(3) 0.9098(6) 0.67625(15) 0.0282(13) Uani 1 1 d . U . . .
C48 C 0.3986(4) 0.9667(8) 0.67894(18) 0.0458(19) Uani 1 1 d . U . . .
C49 C 0.4402(4) 0.9891(8) 0.65720(19) 0.048(2) Uani 1 1 d . U . . .
C50 C 0.4925(4) 1.0414(10) 0.6741(2) 0.063(3) Uani 1 1 d . U . . .
C51 C 0.4790(5) 1.0530(10) 0.7060(2) 0.069(3) Uani 1 1 d . U . . .
C52 C 0.5142(5) 1.0961(11) 0.7357(2) 0.078(3) Uani 1 1 d . U . . .
C53 C 0.5666(5) 1.1622(11) 0.7364(2) 0.083(3) Uani 1 1 d . U . . .
H53 H 0.581189 1.187605 0.717138 0.099 Uiso 1 1 calc R U . . .
C54 C 0.5968(5) 1.1896(11) 0.7663(2) 0.078(3) Uani 1 1 d . U . . .
H54 H 0.633949 1.231706 0.767743 0.094 Uiso 1 1 calc R U . . .
C55 C 0.5734(4) 1.1563(9) 0.7939(2) 0.061(3) Uani 1 1 d . U . . .
H55 H 0.593963 1.175655 0.814335 0.074 Uiso 1 1 calc R U . . .
C56 C 0.5194(4) 1.0940(9) 0.7915(2) 0.056(2) Uani 1 1 d . U . . .
C57 C 0.4893(3) 1.0520(7) 0.81852(17) 0.0407(18) Uani 1 1 d . U . . .
C58 C 0.5017(4) 1.0560(8) 0.85115(19) 0.050(2) Uani 1 1 d . U . . .
C59 C 0.4516(4) 1.0012(7) 0.86447(18) 0.047(2) Uani 1 1 d . U . . .
C60 C 0.4113(3) 0.9645(5) 0.83881(15) 0.0267(13) Uani 1 1 d . U . . .
C61 C 0.3538(3) 0.9017(5) 0.83683(14) 0.0242(12) Uani 1 1 d . U . . .
C62 C 0.4335(4) 0.9540(7) 0.62263(16) 0.0403(17) Uani 1 1 d . U . . .
H62A H 0.416801 0.878694 0.621026 0.048 Uiso 1 1 calc R U . . .
H62B H 0.475187 0.953149 0.614880 0.048 Uiso 1 1 calc R U . . .
C63 C 0.3907(4) 1.0286(7) 0.60118(18) 0.0453(19) Uani 1 1 d . U . . .
H63A H 0.348871 1.027065 0.608101 0.068 Uiso 1 1 calc R U . . .
H63B H 0.388760 1.003403 0.578893 0.068 Uiso 1 1 calc R U . . .
H63C H 0.406975 1.103324 0.602711 0.068 Uiso 1 1 calc R U . . .
C64 C 0.5503(4) 1.0782(10) 0.6596(2) 0.065(3) Uani 1 1 d . U . . .
H64A H 0.586275 1.077561 0.676496 0.078 Uiso 1 1 calc R U . . .
H64B H 0.559099 1.025944 0.642727 0.078 Uiso 1 1 calc R U . . .
C65 C 0.5432(5) 1.1910(10) 0.6454(2) 0.078(4) Uani 1 1 d . U . . .
H65A H 0.508119 1.191739 0.628379 0.117 Uiso 1 1 calc R U . . .
H65B H 0.581523 1.211161 0.636310 0.117 Uiso 1 1 calc R U . . .
H65C H 0.535387 1.243346 0.662134 0.117 Uiso 1 1 calc R U . . .
C66 C 0.5538(7) 1.1248(13) 0.8727(3) 0.096(4) Uani 1 1 d . U . . .
H66A H 0.563777 1.192761 0.861547 0.115 Uiso 1 1 calc R U . . .
H66B H 0.539312 1.144134 0.893550 0.115 Uiso 1 1 calc R U . . .
C67 C 0.6028(10) 1.0603(16) 0.8769(5) 0.149(7) Uani 1 1 d . U . . .
H67A H 0.591366 0.991880 0.886878 0.224 Uiso 1 1 calc R U . . .
H67B H 0.636051 1.096382 0.890867 0.224 Uiso 1 1 calc R U . . .
H67C H 0.617414 1.044476 0.856075 0.224 Uiso 1 1 calc R U . . .
C68 C 0.4364(6) 1.0024(10) 0.9020(3) 0.082(3) Uani 1 1 d . U . . .
H68A H 0.457718 1.062819 0.914486 0.099 Uiso 1 1 calc R U . . .
H68B H 0.391158 1.004400 0.903910 0.099 Uiso 1 1 calc R U . . .
C69 C 0.4615(7) 0.9061(14) 0.9098(5) 0.128(6) Uani 1 1 d . U . . .
H69A H 0.447945 0.852883 0.893025 0.191 Uiso 1 1 calc R U . . .
H69B H 0.448061 0.881923 0.930258 0.191 Uiso 1 1 calc R U . . .
H69C H 0.507021 0.912203 0.912017 0.191 Uiso 1 1 calc R U . . .
C70 C 0.2374(3) 0.6021(5) 0.66358(15) 0.0248(12) Uani 1 1 d . U . . .
C71 C 0.2283(3) 0.4858(5) 0.66675(15) 0.0257(13) Uani 1 1 d . U . . .
C72 C 0.2070(3) 0.4067(5) 0.64442(15) 0.0270(13) Uani 1 1 d . U . . .
C73 C 0.2075(3) 0.3053(5) 0.66075(16) 0.0268(13) Uani 1 1 d . U . . .
C74 C 0.2293(3) 0.3267(5) 0.69318(16) 0.0279(13) Uani 1 1 d . U . . .
C75 C 0.2407(3) 0.2595(5) 0.72229(16) 0.0257(13) Uani 1 1 d . U . . .
C76 C 0.2416(4) 0.1453(6) 0.72114(18) 0.0379(16) Uani 1 1 d . U . . .
H76 H 0.236657 0.107247 0.701269 0.045 Uiso 1 1 calc R U . . .
C77 C 0.250000 0.0904(9) 0.750000 0.050(3) Uani 1 2 d S TU P . .
H77 H 0.249997 0.012821 0.750000 0.061 Uiso 1 2 calc R U P . .
C78 C 0.1878(3) 0.4252(6) 0.60919(16) 0.0327(14) Uani 1 1 d . U . . .
H78A H 0.164017 0.494356 0.606549 0.039 Uiso 1 1 calc R U . . .
H78B H 0.159508 0.365398 0.600977 0.039 Uiso 1 1 calc R U . . .
C79 C 0.2414(4) 0.4306(7) 0.58913(19) 0.0462(19) Uani 1 1 d . U . . .
H79A H 0.267581 0.493898 0.595676 0.069 Uiso 1 1 calc R U . . .
H79B H 0.225267 0.437682 0.566423 0.069 Uiso 1 1 calc R U . . .
H79C H 0.266318 0.363766 0.592239 0.069 Uiso 1 1 calc R U . . .
C80 C 0.1857(3) 0.1978(5) 0.64611(17) 0.0302(14) Uani 1 1 d . U . . .
H80A H 0.150464 0.211305 0.629354 0.036 Uiso 1 1 calc R U . . .
H80B H 0.170086 0.151855 0.662922 0.036 Uiso 1 1 calc R U . . .
C81 C 0.2363(3) 0.1351(6) 0.63120(18) 0.0356(15) Uani 1 1 d . U . . .
H81A H 0.253185 0.180917 0.615085 0.053 Uiso 1 1 calc R U . . .
H81B H 0.218379 0.068548 0.620955 0.053 Uiso 1 1 calc R U . . .
H81C H 0.269722 0.115469 0.647984 0.053 Uiso 1 1 calc R U . . .
C82 C 0.6912(6) 0.8606(7) 0.6662(2) 0.066(3) Uani 1 1 d . U . . .
C83 C 0.6997(5) 0.9777(6) 0.66856(18) 0.055(2) Uani 1 1 d . U . . .
C84 C 0.6964(5) 1.0568(6) 0.64469(18) 0.048(2) Uani 1 1 d . U . . .
C85 C 0.7095(4) 1.1578(6) 0.66068(17) 0.0367(16) Uani 1 1 d . U . . .
C86 C 0.7204(4) 1.1359(5) 0.69365(16) 0.0362(16) Uani 1 1 d . U . . .
C87 C 0.7356(4) 1.2053(5) 0.72258(15) 0.0317(14) Uani 1 1 d . U . . .
C88 C 0.7346(3) 1.3172(5) 0.72154(15) 0.0293(14) Uani 1 1 d . U . . .
H88 H 0.723696 1.354883 0.701892 0.035 Uiso 1 1 calc R U . . .
C89 C 0.750000 1.3740(7) 0.750000 0.034(2) Uani 1 2 d S TU P . .
H89 H 0.750002 1.451520 0.749999 0.041 Uiso 1 2 calc R U P . .
C90 C 0.6794(5) 1.0373(7) 0.60933(19) 0.058(2) Uani 1 1 d . U . . .
H90A H 0.667677 1.107620 0.598660 0.070 Uiso 1 1 calc R U . . .
H90B H 0.642738 0.988369 0.606230 0.070 Uiso 1 1 calc R U . . .
C91 C 0.7322(7) 0.9870(10) 0.5939(2) 0.089(4) Uani 1 1 d . U . . .
H91A H 0.770033 1.030634 0.599085 0.133 Uiso 1 1 calc R U . . .
H91B H 0.721454 0.985299 0.570513 0.133 Uiso 1 1 calc R U . . .
H91C H 0.739475 0.912472 0.601882 0.133 Uiso 1 1 calc R U . . .
C92 C 0.7124(4) 1.2672(6) 0.64395(17) 0.0381(16) Uani 1 1 d . U . . .
H92A H 0.691142 1.261202 0.621832 0.046 Uiso 1 1 calc R U . . .
H92B H 0.689903 1.322345 0.655508 0.046 Uiso 1 1 calc R U . . .
C93 C 0.7779(4) 1.3046(9) 0.6426(2) 0.058(2) Uani 1 1 d . U . . .
H93A H 0.798141 1.316391 0.664429 0.087 Uiso 1 1 calc R U . . .
H93B H 0.777757 1.373067 0.630470 0.087 Uiso 1 1 calc R U . . .
H93C H 0.800897 1.248856 0.631933 0.087 Uiso 1 1 calc R U . . .
N1 N 0.3275(2) 0.7254(4) 0.52054(12) 0.0265(11) Uani 1 1 d . U . . .
H1 H 0.363811 0.708347 0.530997 0.032 Uiso 1 1 calc R U . . .
N2 N 0.4190(2) 0.6694(4) 0.48518(12) 0.0239(10) Uani 1 1 d . U . . .
N3 N 0.5281(2) 0.6512(4) 0.52162(12) 0.0225(10) Uani 1 1 d . U . . .
H3 H 0.495604 0.669331 0.531421 0.027 Uiso 1 1 calc R U . . .
N4 N 0.5522(3) 0.4557(7) 0.72068(15) 0.0512(18) Uani 1 1 d . U . . .
H4 H 0.583405 0.458911 0.736088 0.061 Uiso 1 1 calc R U . . .
N5 N 0.5193(3) 0.4295(8) 0.78061(16) 0.056(2) Uani 1 1 d . U . . .
N6 N 0.6079(3) 0.4984(7) 0.82458(15) 0.0493(18) Uani 1 1 d . U . . .
H6 H 0.617606 0.489605 0.804906 0.059 Uiso 1 1 calc R U . . .
N7 N 0.4226(3) 1.0084(7) 0.70805(15) 0.062(2) Uani 1 1 d . U . . .
H7A H 0.403879 1.006307 0.725622 0.074 Uiso 1 1 calc R U . . .
N8 N 0.4904(4) 1.0608(8) 0.76263(17) 0.067(2) Uani 1 1 d . U . . .
N9 N 0.4340(3) 0.9988(6) 0.81209(14) 0.0439(16) Uani 1 1 d . U . . .
H9A H 0.415298 0.988188 0.792588 0.053 Uiso 1 1 calc R U . . .
N10 N 0.2405(2) 0.4363(4) 0.69607(12) 0.0254(11) Uani 1 1 d . U . . .
H10 H 0.253544 0.470084 0.714107 0.031 Uiso 1 1 calc R U . . .
N11 N 0.250000 0.3142(6) 0.750000 0.0248(15) Uani 1 2 d S TU P . .
N12 N 0.7156(4) 1.0269(5) 0.69729(14) 0.0481(18) Uani 1 1 d . U . . .
H12 H 0.721885 0.992398 0.715791 0.058 Uiso 1 1 calc R U . . .
N13 N 0.750000 1.1497(7) 0.750000 0.040(2) Uani 1 2 d S TU P . .
O2H O 0.750000 0.7005(7) 0.750000 0.066(3) Uani 1 2 d S TU P . .
O3H O 0.250000 0.7583(5) 0.750000 0.0321(14) Uani 1 2 d S TU P . .
O1 O 0.2338(2) 0.8165(4) 0.58055(10) 0.0343(11) Uani 1 1 d . U . . .
O2 O 0.3290(2) 0.7465(4) 0.58707(10) 0.0337(11) Uani 1 1 d . U . . .
O1W O 0.4439(2) 0.7566(5) 0.56381(11) 0.0401(12) Uani 1 1 d . U . . .
O3 O 0.5613(2) 0.6911(5) 0.58771(11) 0.0414(12) Uani 1 1 d . U . . .
O4 O 0.6597(2) 0.6437(4) 0.58299(10) 0.0294(10) Uani 1 1 d . U . . .
O5 O 0.6150(2) 0.5707(4) 0.65307(11) 0.0373(11) Uani 1 1 d . U . . .
O6 O 0.6507(2) 0.5642(4) 0.70540(11) 0.0350(11) Uani 1 1 d . U . . .
O7 O 0.7141(3) 0.5829(6) 0.81203(13) 0.0528(15) Uani 1 1 d . U . . .
O8 O 0.7431(3) 0.6235(5) 0.86374(14) 0.0517(15) Uani 1 1 d . U . . .
O9 O 0.3177(2) 0.8741(4) 0.64925(10) 0.0282(9) Uani 1 1 d . U . . .
O10 O 0.3148(2) 0.8982(4) 0.70216(11) 0.0324(10) Uani 1 1 d . U . . .
O11 O 0.3310(2) 0.8778(5) 0.80825(11) 0.0422(13) Uani 1 1 d . U . . .
O12 O 0.3303(2) 0.8771(4) 0.86137(10) 0.0299(10) Uani 1 1 d . U . . .
O13 O 0.2288(2) 0.6458(3) 0.63583(10) 0.0262(9) Uani 1 1 d . U . . .
O14 O 0.2548(2) 0.6531(4) 0.68923(11) 0.0343(11) Uani 1 1 d . U . . .
O15 O 0.6695(4) 0.8194(4) 0.63991(13) 0.0649(19) Uani 1 1 d . U . . .
O16 O 0.7016(4) 0.8064(4) 0.69219(14) 0.080(2) Uani 1 1 d . U . . .
Zn1 Zn 0.24552(4) 0.79894(7) 0.62672(2) 0.02239(18) Uani 1 1 d . U . . .
Zn2 Zn 0.24536(4) 0.80123(6) 0.70610(2) 0.02071(18) Uani 1 1 d . U . . .
Zn3 Zn 0.66667(5) 0.66563(7) 0.62857(2) 0.0321(2) Uani 1 1 d . U . . .
Zn4 Zn 0.72155(5) 0.65938(7) 0.70699(2) 0.0345(2) Uani 1 1 d . U . . .
O1C O 0.3087(4) 0.5515(7) 0.7520(2) 0.0291(19) Uani 0.5 1 d . U P C 2
N1C N 0.4004(6) 0.6465(10) 0.7632(3) 0.039(3) Uani 0.5 1 d . U P C 2
C1C C 0.3571(9) 0.5821(16) 0.7724(5) 0.057(4) Uani 0.5 1 d . U P C 2
H1C H 0.360526 0.557085 0.794003 0.068 Uiso 0.5 1 calc R U P C 2
C2C C 0.4135(14) 0.691(2) 0.7393(8) 0.093(8) Uani 0.5 1 d . U P C 2
H2C1 H 0.435284 0.639648 0.726426 0.139 Uiso 0.5 1 d R U P C 2
H2C2 H 0.439640 0.755315 0.744296 0.139 Uiso 0.5 1 d R U P C 2
H2C3 H 0.374101 0.712951 0.727132 0.139 Uiso 0.5 1 d R U P C 2
C3C C 0.4454(16) 0.671(2) 0.7887(8) 0.104(9) Uani 0.5 1 d . U P C 2
H3C1 H 0.452805 0.749717 0.789617 0.156 Uiso 0.5 1 d R U P C 2
H3C2 H 0.483946 0.633146 0.784836 0.156 Uiso 0.5 1 d R U P C 2
H3C3 H 0.432351 0.646020 0.809170 0.156 Uiso 0.5 1 d R U P C 2
N1A N 0.5086(4) 1.0054(8) 0.5011(2) 0.023(2) Uani 0.5 1 d D U P D -1
C1A C 0.4959(5) 0.8986(8) 0.4835(2) 0.033(3) Uani 0.5 1 d D U P D -1
H1A1 H 0.533343 0.851801 0.487827 0.040 Uiso 0.5 1 calc R U P D -1
H1A2 H 0.461342 0.861294 0.492759 0.040 Uiso 0.5 1 calc R U P D -1
C2A C 0.4794(11) 0.9062(16) 0.4475(3) 0.034(5) Uani 0.5 1 d D U P D -1
H2A1 H 0.436801 0.934105 0.442846 0.051 Uiso 0.5 1 calc R U P D -1
H2A2 H 0.482161 0.833598 0.437982 0.051 Uiso 0.5 1 calc R U P D -1
H2A3 H 0.508464 0.955815 0.438516 0.051 Uiso 0.5 1 calc R U P D -1
C3A C 0.5200(6) 0.9827(9) 0.5366(2) 0.035(3) Uani 0.5 1 d D U P D -1
H3A1 H 0.481862 0.949252 0.543399 0.042 Uiso 0.5 1 calc R U P D -1
H3A2 H 0.553714 0.927689 0.540190 0.042 Uiso 0.5 1 calc R U P D -1
C4A C 0.5375(11) 1.0786(16) 0.5584(4) 0.039(6) Uani 0.5 1 d D U P D -1
H4A1 H 0.574030 1.115342 0.551442 0.059 Uiso 0.5 1 calc R U P D -1
H4A2 H 0.547366 1.052740 0.580510 0.059 Uiso 0.5 1 calc R U P D -1
H4A3 H 0.502551 1.129907 0.557353 0.059 Uiso 0.5 1 calc R U P D -1
C5A C 0.4533(5) 1.0804(9) 0.4942(3) 0.045(4) Uani 0.5 1 d D U P D -1
H5A1 H 0.462392 1.148800 0.506407 0.054 Uiso 0.5 1 calc R U P D -1
H5A2 H 0.449353 1.099302 0.471112 0.054 Uiso 0.5 1 calc R U P D -1
C6A C 0.3911(6) 1.0381(18) 0.5019(7) 0.064(7) Uani 0.5 1 d D U P D -1
H6A1 H 0.390085 0.958404 0.499801 0.096 Uiso 0.5 1 calc R U P D -1
H6A2 H 0.357781 1.070132 0.487056 0.096 Uiso 0.5 1 calc R U P D -1
H6A3 H 0.385000 1.058224 0.524006 0.096 Uiso 0.5 1 calc R U P D -1
C7A C 0.5651(5) 1.0590(8) 0.4896(3) 0.034(3) Uani 0.5 1 d D U P D -1
H7A1 H 0.557047 1.068444 0.466072 0.040 Uiso 0.5 1 calc R U P D -1
H7A2 H 0.569467 1.132807 0.499255 0.040 Uiso 0.5 1 calc R U P D -1
C8A C 0.6263(6) 1.0000(15) 0.4970(6) 0.047(5) Uani 0.5 1 d D U P D -1
H8A1 H 0.638677 1.000903 0.520237 0.071 Uiso 0.5 1 calc R U P D -1
H8A2 H 0.658322 1.036538 0.486042 0.071 Uiso 0.5 1 calc R U P D -1
H8A3 H 0.621755 0.924305 0.489565 0.071 Uiso 0.5 1 calc R U P D -1
O1A O 0.7075(5) 0.9094(7) 0.7570(2) 0.034(2) Uani 0.5 1 d . U P E 2
N1B N 0.6232(6) 0.8468(12) 0.7756(3) 0.045(3) Uani 0.5 1 d . U P E 2
C1AA C 0.6749(7) 0.8943(12) 0.7791(3) 0.035(3) Uani 0.5 1 d . U P E 2
H1AA H 0.690044 0.920226 0.799916 0.042 Uiso 0.5 1 calc R U P E 2
C2AA C 0.5947(8) 0.7937(16) 0.7472(5) 0.057(5) Uani 0.5 1 d . U P E 2
H2A4 H 0.598311 0.840525 0.728556 0.085 Uiso 0.5 1 calc R U P E 2
H2A5 H 0.550638 0.780211 0.749288 0.085 Uiso 0.5 1 calc R U P E 2
H2A6 H 0.615854 0.724132 0.744412 0.085 Uiso 0.5 1 calc R U P E 2
C3AA C 0.5902(10) 0.816(2) 0.8056(6) 0.065(6) Uani 0.5 1 d . U P E 2
H3A3 H 0.615847 0.839438 0.825118 0.098 Uiso 0.5 1 calc R U P E 2
H3A4 H 0.584464 0.736385 0.806193 0.098 Uiso 0.5 1 calc R U P E 2
H3A5 H 0.549431 0.851733 0.804283 0.098 Uiso 0.5 1 calc R U P E 2
N1Z N 0.4917(8) 0.7296(15) 0.7597(4) 0.127(5) Uani 0.5 1 d D U P F 1
C1Z C 0.4498(13) 0.767(2) 0.7842(6) 0.131(6) Uani 0.5 1 d D U P F 1
H1Z1 H 0.465304 0.838262 0.793008 0.158 Uiso 0.5 1 calc R U P F 1
H1Z2 H 0.407416 0.778992 0.773125 0.158 Uiso 0.5 1 calc R U P F 1
C2Z C 0.4453(19) 0.689(3) 0.8120(7) 0.142(10) Uani 0.5 1 d D U P F 1
H2Z1 H 0.487274 0.672756 0.822370 0.213 Uiso 0.5 1 calc R U P F 1
H2Z2 H 0.425256 0.621096 0.803887 0.213 Uiso 0.5 1 calc R U P F 1
H2Z3 H 0.420615 0.722504 0.827578 0.213 Uiso 0.5 1 calc R U P F 1
C3Z C 0.4614(11) 0.6316(17) 0.7425(7) 0.128(6) Uani 0.5 1 d D U P F 1
H3Z1 H 0.485560 0.612995 0.724519 0.154 Uiso 0.5 1 calc R U P F 1
H3Z2 H 0.465072 0.569153 0.757581 0.154 Uiso 0.5 1 calc R U P F 1
C4Z C 0.3937(12) 0.643(3) 0.7292(10) 0.129(10) Uani 0.5 1 d D U P F 1
H4Z1 H 0.370153 0.674890 0.745483 0.193 Uiso 0.5 1 calc R U P F 1
H4Z2 H 0.376654 0.570285 0.723224 0.193 Uiso 0.5 1 calc R U P F 1
H4Z3 H 0.390308 0.689641 0.710140 0.193 Uiso 0.5 1 calc R U P F 1
C5Z C 0.4993(13) 0.8195(17) 0.7360(5) 0.131(6) Uani 0.5 1 d D U P F 1
H5Z1 H 0.524317 0.878257 0.747354 0.157 Uiso 0.5 1 calc R U P F 1
H5Z2 H 0.457509 0.850081 0.729043 0.157 Uiso 0.5 1 calc R U P F 1
C6Z C 0.5294(13) 0.790(2) 0.7061(5) 0.100(7) Uani 0.5 1 d D U P F 1
H6Z1 H 0.565893 0.743672 0.712119 0.150 Uiso 0.5 1 calc R U P F 1
H6Z2 H 0.542445 0.856777 0.695888 0.150 Uiso 0.5 1 calc R U P F 1
H6Z3 H 0.499376 0.750390 0.691115 0.150 Uiso 0.5 1 calc R U P F 1
C7Z C 0.5537(10) 0.6988(19) 0.7778(7) 0.122(6) Uani 0.5 1 d D U P F 1
H7Z1 H 0.546105 0.651877 0.796157 0.146 Uiso 0.5 1 calc R U P F 1
H7Z2 H 0.577434 0.655161 0.763401 0.146 Uiso 0.5 1 calc R U P F 1
C8Z C 0.5934(15) 0.795(3) 0.7903(10) 0.139(11) Uani 0.5 1 d D U P F 1
H8Z1 H 0.637523 0.778165 0.789446 0.208 Uiso 0.5 1 d R U P F 1
H8Z2 H 0.586010 0.809630 0.812506 0.208 Uiso 0.5 1 d R U P F 1
H8Z3 H 0.581977 0.859489 0.777042 0.208 Uiso 0.5 1 d R U P F 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_1
_geom_angle_site_symmetry_3
O2 C1 O1 123.0(6) . .
O2 C1 C2 119.6(6) . .
O1 C1 C2 117.3(6) . .
N1 C2 C3E 106.7(7) . .
N1 C2 C3 106.4(7) . .
N1 C2 C1 121.7(6) . .
C3E C2 C1 129.4(8) . .
C3 C2 C1 130.1(8) . .
N1 C5 C4E 107.2(9) . .
N1 C5 C4 105.7(10) . .
N1 C5 C6 119.3(6) . .
C4E C5 C6 132.7(9) . .
C4 C5 C6 133.9(10) . .
C4 C3 C2 105.2(11) . .
C4 C3 C16 127.2(15) . .
C2 C3 C16 126.9(12) . .
C3 C4 C5 109.1(11) . .
C3 C4 C18 125(2) . .
C5 C4 C18 126(2) . .
C3 C16 C17 110.2(8) . .
C3 C16 H16A 109.6 . .
C17 C16 H16A 109.6 . .
C3 C16 H16B 109.6 . .
C17 C16 H16B 109.6 . .
H16A C16 H16B 108.1 . .
C16 C17 H17A 109.3 . .
C16 C17 H17B 109.4 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.7 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C4 C18 C19 109.6(8) . .
C4 C18 H18A 109.7 . .
C19 C18 H18A 109.7 . .
C4 C18 H18B 109.7 . .
C19 C18 H18B 109.7 . .
H18A C18 H18B 108.2 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.4 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C2 C3E C4E 105.9(9) . .
C2 C3E C16A 126.8(12) . .
C4E C3E C16A 126.6(13) . .
C5 C4E C3E 106.7(10) . .
C5 C4E C18A 129.2(16) . .
C3E C4E C18A 124.1(15) . .
C3E C16A C17A 109.6(9) . .
C3E C16A H16C 109.8 . .
C17A C16A H16C 109.8 . .
C3E C16A H16D 109.8 . .
C17A C16A H16D 109.8 . .
H16C C16A H16D 108.2 . .
C16A C17A H17D 109.5 . .
C16A C17A H17E 109.5 . .
H17D C17A H17E 109.5 . .
C16A C17A H17F 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
C4E C18A C19A 110.9(8) . .
C4E C18A H18C 109.5 . .
C19A C18A H18C 109.5 . .
C4E C18A H18D 109.5 . .
C19A C18A H18D 109.5 . .
H18C C18A H18D 108.0 . .
C18A C19A H19D 109.5 . .
C18A C19A H19E 109.5 . .
H19D C19A H19E 109.5 . .
C18A C19A H19F 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
N2 C6 C7 122.4(6) . .
N2 C6 C5 113.7(5) . .
C7 C6 C5 123.9(6) . .
C6 C7 C8 118.9(6) . .
C6 C7 H7 120.6 . .
C8 C7 H7 120.6 . .
C7 C8 C9 119.7(6) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C8 C9 C10 118.6(6) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
N2 C10 C9 121.1(6) . .
N2 C10 C11 114.9(5) . .
C9 C10 C11 124.0(6) . .
N3 C11 C12 107.8(5) . .
N3 C11 C10 118.3(6) . .
C12 C11 C10 133.9(6) . .
C11 C12 C13 107.1(6) . .
C11 C12 C20 128.0(6) . .
C13 C12 C20 124.8(6) . .
C14 C13 C12 107.0(6) . .
C14 C13 C22 126.9(6) . .
C12 C13 C22 126.1(6) . .
N3 C14 C13 108.2(5) . .
N3 C14 C15 120.2(6) . .
C13 C14 C15 131.5(6) . .
O3 C15 O4 122.0(6) . .
O3 C15 C14 122.1(6) . .
O4 C15 C14 115.9(6) . .
C21 C20 C12 111.8(7) . .
C21 C20 H20A 109.3 . .
C12 C20 H20A 109.3 . .
C21 C20 H20B 109.3 . .
C12 C20 H20B 109.3 . .
H20A C20 H20B 107.9 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C13 112.1(7) . .
C23 C22 H22A 109.2 . .
C13 C22 H22A 109.2 . .
C23 C22 H22B 109.2 . .
C13 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O5 C24 O6 125.1(7) . .
O5 C24 C25 120.1(7) . .
O6 C24 C25 114.8(6) . .
N4 C25 C26 107.3(7) . .
N4 C25 C24 119.0(6) . .
C26 C25 C24 133.2(7) . .
C27 C26 C25 106.6(7) . .
C27 C26 C39 126.3(7) . .
C25 C26 C39 126.7(8) . .
C26 C27 C28 107.9(7) . .
C26 C27 C41 123.6(8) . .
C28 C27 C41 128.2(8) . .
N4 C28 C27 108.0(7) . .
N4 C28 C29 118.4(7) . .
C27 C28 C29 133.5(7) . .
N5 C29 C30 122.4(8) . .
N5 C29 C28 114.1(8) . .
C30 C29 C28 123.5(8) . .
C29 C30 C31 118.5(9) . .
C29 C30 H30 120.8 . .
C31 C30 H30 120.8 . .
C32 C31 C30 120.2(9) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C31 C32 C33 117.3(8) . .
C31 C32 H32 121.3 . .
C33 C32 H32 121.3 . .
N5 C33 C32 123.0(8) . .
N5 C33 C34 112.7(8) . .
C32 C33 C34 124.2(8) . .
N6 C34 C35 106.9(8) . .
N6 C34 C33 117.4(7) . .
C35 C34 C33 135.4(8) . .
C34 C35 C36 107.5(8) . .
C34 C35 C43 134.5(13) . .
C36 C35 C43 118.0(12) . .
C34 C35 C43A 117.1(13) . .
C36 C35 C43A 135.4(13) . .
C35 C36 C37 107.9(8) . .
C35 C36 C45 130.5(9) . .
C37 C36 C45 121.4(10) . .
N6 C37 C36 106.2(8) . .
N6 C37 C38 117.7(7) . .
C36 C37 C38 136.1(8) . .
O8 C38 O7 125.6(8) . .
O8 C38 C37 119.2(8) . .
O7 C38 C37 115.1(6) . .
C26 C39 C40 112.1(8) . .
C26 C39 H39A 109.2 . .
C40 C39 H39A 109.2 . .
C26 C39 H39B 109.2 . .
C40 C39 H39B 109.2 . .
H39A C39 H39B 107.9 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 C27 111.9(9) . .
C42 C41 H41A 109.2 . .
C27 C41 H41A 109.2 . .
C42 C41 H41B 109.2 . .
C27 C41 H41B 109.2 . .
H41A C41 H41B 107.9 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C35 113.3(18) . .
C44 C43 H43A 108.9 . .
C35 C43 H43A 108.9 . .
C44 C43 H43B 108.9 . .
C35 C43 H43B 108.9 . .
H43A C43 H43B 107.7 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C44A C43A C35 118(2) . .
C44A C43A H43C 107.7 . .
C35 C43A H43C 107.7 . .
C44A C43A H43D 107.7 . .
C35 C43A H43D 107.7 . .
H43C C43A H43D 107.1 . .
C43A C44A H44D 109.5 . .
C43A C44A H44E 109.5 . .
H44D C44A H44E 109.5 . .
C43A C44A H44F 109.5 . .
H44D C44A H44F 109.5 . .
H44E C44A H44F 109.5 . .
C46 C45 C36 112.8(10) . .
C46 C45 H45A 109.0 . .
C36 C45 H45A 109.0 . .
C46 C45 H45B 109.0 . .
C36 C45 H45B 109.0 . .
H45A C45 H45B 107.8 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O9 C47 O10 125.7(6) . .
O9 C47 C48 118.4(6) . .
O10 C47 C48 115.9(6) . .
N7 C48 C49 107.8(7) . .
N7 C48 C47 119.4(6) . .
C49 C48 C47 132.8(7) . .
C48 C49 C50 107.5(7) . .
C48 C49 C62 125.6(7) . .
C50 C49 C62 126.7(7) . .
C51 C50 C49 106.4(7) . .
C51 C50 C64 128.2(8) . .
C49 C50 C64 125.4(8) . .
N7 C51 C50 107.8(7) . .
N7 C51 C52 118.2(7) . .
C50 C51 C52 133.9(8) . .
N8 C52 C53 123.4(9) . .
N8 C52 C51 112.2(8) . .
C53 C52 C51 124.3(9) . .
C52 C53 C54 117.2(9) . .
C52 C53 H53 121.4 . .
C54 C53 H53 121.4 . .
C55 C54 C53 120.6(9) . .
C55 C54 H54 119.7 . .
C53 C54 H54 119.7 . .
C54 C55 C56 119.2(8) . .
C54 C55 H55 120.4 . .
C56 C55 H55 120.4 . .
N8 C56 C55 121.7(8) . .
N8 C56 C57 112.6(7) . .
C55 C56 C57 125.6(8) . .
N9 C57 C58 106.6(7) . .
N9 C57 C56 118.2(6) . .
C58 C57 C56 135.1(7) . .
C57 C58 C59 107.4(7) . .
C57 C58 C66 129.2(8) . .
C59 C58 C66 122.6(8) . .
C60 C59 C58 106.6(7) . .
C60 C59 C68 125.0(7) . .
C58 C59 C68 127.4(7) . .
N9 C60 C59 107.0(6) . .
N9 C60 C61 120.5(6) . .
C59 C60 C61 132.5(6) . .
O12 C61 O11 125.1(6) . .
O12 C61 C60 120.6(6) . .
O11 C61 C60 114.3(6) . .
C49 C62 C63 112.6(7) . .
C49 C62 H62A 109.1 . .
C63 C62 H62A 109.1 . .
C49 C62 H62B 109.1 . .
C63 C62 H62B 109.1 . .
H62A C62 H62B 107.8 . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C65 C64 C50 112.4(10) . .
C65 C64 H64A 109.1 . .
C50 C64 H64A 109.1 . .
C65 C64 H64B 109.1 . .
C50 C64 H64B 109.1 . .
H64A C64 H64B 107.9 . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C67 C66 C58 105.2(15) . .
C67 C66 H66A 110.7 . .
C58 C66 H66A 110.7 . .
C67 C66 H66B 110.7 . .
C58 C66 H66B 110.7 . .
H66A C66 H66B 108.8 . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C69 C68 C59 96.4(13) . .
C69 C68 H68A 112.5 . .
C59 C68 H68A 112.5 . .
C69 C68 H68B 112.5 . .
C59 C68 H68B 112.5 . .
H68A C68 H68B 110.0 . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
O14 C70 O13 124.6(6) . .
O14 C70 C71 116.1(6) . .
O13 C70 C71 119.3(6) . .
N10 C71 C72 108.2(6) . .
N10 C71 C70 120.3(6) . .
C72 C71 C70 131.6(6) . .
C71 C72 C73 107.6(6) . .
C71 C72 C78 126.1(6) . .
C73 C72 C78 126.3(6) . .
C74 C73 C72 106.6(5) . .
C74 C73 C80 127.6(6) . .
C72 C73 C80 125.8(6) . .
N10 C74 C73 107.7(6) . .
N10 C74 C75 117.7(6) . .
C73 C74 C75 134.6(6) . .
N11 C75 C76 122.0(6) . .
N11 C75 C74 115.8(6) . .
C76 C75 C74 122.2(6) . .
C77 C76 C75 117.3(7) . .
C77 C76 H76 121.4 . .
C75 C76 H76 121.4 . .
C76 C77 C76 121.6(10) 2_556 .
C76 C77 H77 119.2 2_556 .
C76 C77 H77 119.2 . .
C72 C78 C79 114.2(6) . .
C72 C78 H78A 108.7 . .
C79 C78 H78A 108.7 . .
C72 C78 H78B 108.7 . .
C79 C78 H78B 108.7 . .
H78A C78 H78B 107.6 . .
C78 C79 H79A 109.5 . .
C78 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C78 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C73 C80 C81 113.7(6) . .
C73 C80 H80A 108.8 . .
C81 C80 H80A 108.8 . .
C73 C80 H80B 108.8 . .
C81 C80 H80B 108.8 . .
H80A C80 H80B 107.7 . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
O15 C82 O16 123.7(8) . .
O15 C82 C83 119.4(7) . .
O16 C82 C83 116.6(7) . .
N12 C83 C84 108.5(7) . .
N12 C83 C82 121.2(7) . .
C84 C83 C82 130.2(7) . .
C83 C84 C85 106.0(6) . .
C83 C84 C90 125.9(7) . .
C85 C84 C90 128.1(7) . .
C86 C85 C84 107.5(6) . .
C86 C85 C92 127.9(6) . .
C84 C85 C92 124.6(6) . .
N12 C86 C85 107.1(6) . .
N12 C86 C87 119.1(6) . .
C85 C86 C87 133.8(6) . .
N13 C87 C88 122.4(6) . .
N13 C87 C86 114.6(6) . .
C88 C87 C86 122.9(6) . .
C87 C88 C89 118.1(6) . .
C87 C88 H88 120.9 . .
C89 C88 H88 120.9 . .
C88 C89 C88 120.0(9) . 2_656
C88 C89 H89 120.0 . .
C88 C89 H89 120.0 2_656 .
C84 C90 C91 112.1(9) . .
C84 C90 H90A 109.2 . .
C91 C90 H90A 109.2 . .
C84 C90 H90B 109.2 . .
C91 C90 H90B 109.2 . .
H90A C90 H90B 107.9 . .
C90 C91 H91A 109.5 . .
C90 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C93 C92 C85 112.1(7) . .
C93 C92 H92A 109.2 . .
C85 C92 H92A 109.2 . .
C93 C92 H92B 109.2 . .
C85 C92 H92B 109.2 . .
H92A C92 H92B 107.9 . .
C92 C93 H93A 109.5 . .
C92 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C92 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C2 N1 C5 111.4(6) . .
C2 N1 H1 124.3 . .
C5 N1 H1 124.3 . .
C10 N2 C6 119.4(5) . .
C11 N3 C14 109.8(5) . .
C11 N3 H3 125.1 . .
C14 N3 H3 125.1 . .
C28 N4 C25 110.1(6) . .
C28 N4 H4 125.0 . .
C25 N4 H4 125.0 . .
C29 N5 C33 118.3(8) . .
C34 N6 C37 111.4(7) . .
C34 N6 H6 124.3 . .
C37 N6 H6 124.3 . .
C51 N7 C48 110.4(7) . .
C51 N7 H7A 124.8 . .
C48 N7 H7A 124.8 . .
C52 N8 C56 117.7(7) . .
C60 N9 C57 112.3(6) . .
C60 N9 H9A 123.8 . .
C57 N9 H9A 123.8 . .
C74 N10 C71 109.9(5) . .
C74 N10 H10 125.0 . .
C71 N10 H10 125.0 . .
C75 N11 C75 119.8(8) 2_556 .
C86 N12 C83 110.7(6) . .
C86 N12 H12 124.6 . .
C83 N12 H12 124.6 . .
C87 N13 C87 119.0(8) . 2_656
Zn4 O2H Zn4 149.3(5) . 2_656
Zn2 O3H Zn2 148.0(4) 2_556 .
C1 O1 Zn1 107.5(4) . .
C15 O4 Zn3 109.1(4) . .
C24 O5 Zn3 139.2(5) . .
C24 O6 Zn4 128.1(5) . .
C38 O7 Zn4 125.1(5) . 2_656
C38 O8 Zn3 138.9(6) . 2_656
C47 O9 Zn1 142.7(4) . .
C47 O10 Zn2 123.0(4) . .
C61 O11 Zn2 129.0(4) . 2_556
C61 O12 Zn1 138.3(4) . 2_556
C70 O13 Zn1 124.7(4) . .
C70 O14 Zn2 136.8(4) . .
C82 O15 Zn3 127.1(5) . .
C82 O16 Zn4 140.3(6) . .
O1 Zn1 O13 107.2(2) . .
O1 Zn1 O9 116.0(2) . .
O13 Zn1 O9 120.71(19) . .
O1 Zn1 O12 100.19(19) . 2_556
O13 Zn1 O12 103.6(2) . 2_556
O9 Zn1 O12 106.41(19) . 2_556
O3H Zn2 O11 112.65(17) . 2_556
O3H Zn2 O10 107.14(18) . .
O11 Zn2 O10 108.5(2) 2_556 .
O3H Zn2 O14 95.5(2) . .
O11 Zn2 O14 117.1(2) 2_556 .
O10 Zn2 O14 115.0(2) . .
O4 Zn3 O15 112.1(2) . .
O4 Zn3 O5 116.7(2) . .
O15 Zn3 O5 116.6(3) . .
O4 Zn3 O8 95.2(2) . 2_656
O15 Zn3 O8 102.0(3) . 2_656
O5 Zn3 O8 111.1(2) . 2_656
O2H Zn4 O6 111.4(2) . .
O2H Zn4 O7 110.5(2) . 2_656
O6 Zn4 O7 107.4(3) . 2_656
O2H Zn4 O16 95.4(3) . .
O6 Zn4 O16 113.9(3) . .
O7 Zn4 O16 117.8(3) 2_656 .
C2C N1C C1C 139(2) . .
C2C N1C C3C 110(2) . .
C1C N1C C3C 111(2) . .
N1C C1C O1C 120.9(18) . .
N1C C1C H1C 119.5 . .
O1C C1C H1C 119.5 . .
N1C C2C H2C1 110.0 . .
N1C C2C H2C2 111.7 . .
H2C1 C2C H2C2 109.5 . .
N1C C2C H2C3 106.6 . .
H2C1 C2C H2C3 109.5 . .
H2C2 C2C H2C3 109.5 . .
N1C C3C H3C1 109.6 . .
N1C C3C H3C2 107.7 . .
H3C1 C3C H3C2 109.5 . .
N1C C3C H3C3 111.1 . .
H3C1 C3C H3C3 109.5 . .
H3C2 C3C H3C3 109.5 . .
C3A N1A C5A 109.8(5) . .
C3A N1A C7A 110.3(5) . .
C5A N1A C7A 108.9(5) . .
C3A N1A C1A 108.8(5) . .
C5A N1A C1A 109.7(5) . .
C7A N1A C1A 109.3(5) . .
C2A C1A N1A 116.2(8) . .
C2A C1A H1A1 108.2 . .
N1A C1A H1A1 108.2 . .
C2A C1A H1A2 108.2 . .
N1A C1A H1A2 108.2 . .
H1A1 C1A H1A2 107.4 . .
C1A C2A H2A1 109.5 . .
C1A C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
C1A C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
C4A C3A N1A 117.1(8) . .
C4A C3A H3A1 108.0 . .
N1A C3A H3A1 108.0 . .
C4A C3A H3A2 108.0 . .
N1A C3A H3A2 108.0 . .
H3A1 C3A H3A2 107.3 . .
C3A C4A H4A1 109.5 . .
C3A C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C3A C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
C6A C5A N1A 117.1(8) . .
C6A C5A H5A1 108.0 . .
N1A C5A H5A1 108.0 . .
C6A C5A H5A2 108.0 . .
N1A C5A H5A2 108.0 . .
H5A1 C5A H5A2 107.3 . .
C5A C6A H6A1 109.5 . .
C5A C6A H6A2 109.5 . .
H6A1 C6A H6A2 109.5 . .
C5A C6A H6A3 109.5 . .
H6A1 C6A H6A3 109.5 . .
H6A2 C6A H6A3 109.5 . .
C8A C7A N1A 116.5(8) . .
C8A C7A H7A1 108.2 . .
N1A C7A H7A1 108.2 . .
C8A C7A H7A2 108.2 . .
N1A C7A H7A2 108.2 . .
H7A1 C7A H7A2 107.3 . .
C7A C8A H8A1 109.5 . .
C7A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C1AA N1B C2AA 126.9(15) . .
C1AA N1B C3AA 120.1(15) . .
C2AA N1B C3AA 111.5(16) . .
O1A C1AA N1B 123.7(14) . .
O1A C1AA H1AA 118.2 . .
N1B C1AA H1AA 118.2 . .
N1B C2AA H2A4 109.5 . .
N1B C2AA H2A5 109.5 . .
H2A4 C2AA H2A5 109.5 . .
N1B C2AA H2A6 109.5 . .
H2A4 C2AA H2A6 109.5 . .
H2A5 C2AA H2A6 109.5 . .
N1B C3AA H3A3 109.5 . .
N1B C3AA H3A4 109.5 . .
H3A3 C3AA H3A4 109.5 . .
N1B C3AA H3A5 109.5 . .
H3A3 C3AA H3A5 109.5 . .
H3A4 C3AA H3A5 109.5 . .
C5Z N1Z C7Z 110.9(12) . .
C5Z N1Z C3Z 109.8(12) . .
C7Z N1Z C3Z 110.7(11) . .
C5Z N1Z C1Z 110.1(11) . .
C7Z N1Z C1Z 107.4(12) . .
C3Z N1Z C1Z 107.8(12) . .
C2Z C1Z N1Z 115.0(14) . .
C2Z C1Z H1Z1 108.5 . .
N1Z C1Z H1Z1 108.5 . .
C2Z C1Z H1Z2 108.5 . .
N1Z C1Z H1Z2 108.5 . .
H1Z1 C1Z H1Z2 107.5 . .
C1Z C2Z H2Z1 109.5 . .
C1Z C2Z H2Z2 109.5 . .
H2Z1 C2Z H2Z2 109.5 . .
C1Z C2Z H2Z3 109.5 . .
H2Z1 C2Z H2Z3 109.5 . .
H2Z2 C2Z H2Z3 109.5 . .
C4Z C3Z N1Z 117.1(14) . .
C4Z C3Z H3Z1 108.0 . .
N1Z C3Z H3Z1 108.0 . .
C4Z C3Z H3Z2 108.0 . .
N1Z C3Z H3Z2 108.0 . .
H3Z1 C3Z H3Z2 107.3 . .
C3Z C4Z H4Z1 109.5 . .
C3Z C4Z H4Z2 109.5 . .
H4Z1 C4Z H4Z2 109.5 . .
C3Z C4Z H4Z3 109.5 . .
H4Z1 C4Z H4Z3 109.5 . .
H4Z2 C4Z H4Z3 109.5 . .
N1Z C5Z C6Z 117.3(13) . .
N1Z C5Z H5Z1 108.0 . .
C6Z C5Z H5Z1 108.0 . .
N1Z C5Z H5Z2 108.0 . .
C6Z C5Z H5Z2 108.0 . .
H5Z1 C5Z H5Z2 107.2 . .
C5Z C6Z H6Z1 109.5 . .
C5Z C6Z H6Z2 109.5 . .
H6Z1 C6Z H6Z2 109.5 . .
C5Z C6Z H6Z3 109.5 . .
H6Z1 C6Z H6Z3 109.5 . .
H6Z2 C6Z H6Z3 109.5 . .
C8Z C7Z N1Z 114.5(14) . .
C8Z C7Z H7Z1 108.6 . .
N1Z C7Z H7Z1 108.6 . .
C8Z C7Z H7Z2 108.6 . .
N1Z C7Z H7Z2 108.6 . .
H7Z1 C7Z H7Z2 107.6 . .
C7Z C8Z H8Z1 109.8 . .
C7Z C8Z H8Z2 109.0 . .
H8Z1 C8Z H8Z2 109.5 . .
C7Z C8Z H8Z3 109.6 . .
H8Z1 C8Z H8Z3 109.5 . .
H8Z2 C8Z H8Z3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.251(8) .
C1 O1 1.269(8) .
C1 C2 1.466(9) .
C2 N1 1.352(9) .
C2 C3E 1.410(15) .
C2 C3 1.457(16) .
C5 N1 1.354(8) .
C5 C4E 1.402(19) .
C5 C4 1.43(2) .
C5 C6 1.467(9) .
C3 C4 1.38(3) .
C3 C16 1.514(10) .
C4 C18 1.518(11) .
C16 C17 1.592(15) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.592(15) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C3E C4E 1.44(2) .
C3E C16A 1.516(10) .
C4E C18A 1.513(10) .
C16A C17A 1.599(15) .
C16A H16C 0.9900 .
C16A H16D 0.9900 .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C18A C19A 1.580(15) .
C18A H18C 0.9900 .
C18A H18D 0.9900 .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
C6 N2 1.358(8) .
C6 C7 1.379(9) .
C7 C8 1.387(9) .
C7 H7 0.9500 .
C8 C9 1.393(8) .
C8 H8 0.9500 .
C9 C10 1.414(8) .
C9 H9 0.9500 .
C10 N2 1.346(8) .
C10 C11 1.454(8) .
C11 N3 1.362(8) .
C11 C12 1.400(9) .
C12 C13 1.417(9) .
C12 C20 1.513(9) .
C13 C14 1.388(9) .
C13 C22 1.519(10) .
C14 N3 1.371(8) .
C14 C15 1.473(8) .
C15 O3 1.239(8) .
C15 O4 1.312(8) .
C20 C21 1.494(12) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.498(12) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 O5 1.255(8) .
C24 O6 1.273(8) .
C24 C25 1.448(11) .
C25 N4 1.367(10) .
C25 C26 1.419(10) .
C26 C27 1.395(12) .
C26 C39 1.505(11) .
C27 C28 1.395(11) .
C27 C41 1.508(11) .
C28 N4 1.356(10) .
C28 C29 1.480(12) .
C29 N5 1.342(11) .
C29 C30 1.374(13) .
C30 C31 1.401(12) .
C30 H30 0.9500 .
C31 C32 1.372(13) .
C31 H31 0.9500 .
C32 C33 1.396(13) .
C32 H32 0.9500 .
C33 N5 1.349(10) .
C33 C34 1.475(12) .
C34 N6 1.355(10) .
C34 C35 1.397(12) .
C35 C36 1.398(14) .
C35 C43 1.436(19) .
C35 C43A 1.71(3) .
C36 C37 1.400(12) .
C36 C45 1.531(13) .
C37 N6 1.365(10) .
C37 C38 1.441(12) .
C38 O8 1.252(9) .
C38 O7 1.270(10) .
C39 C40 1.511(15) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.498(17) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.42(3) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C43A C44A 1.42(3) .
C43A H43C 0.9900 .
C43A H43D 0.9900 .
C44A H44D 0.9800 .
C44A H44E 0.9800 .
C44A H44F 0.9800 .
C45 C46 1.513(18) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 O9 1.254(8) .
C47 O10 1.269(8) .
C47 C48 1.449(10) .
C48 N7 1.370(10) .
C48 C49 1.377(11) .
C49 C50 1.418(11) .
C49 C62 1.503(10) .
C50 C51 1.405(12) .
C50 C64 1.515(11) .
C51 N7 1.346(10) .
C51 C52 1.483(12) .
C52 N8 1.361(12) .
C52 C53 1.389(12) .
C53 C54 1.389(14) .
C53 H53 0.9500 .
C54 C55 1.374(13) .
C54 H54 0.9500 .
C55 C56 1.388(11) .
C55 H55 0.9500 .
C56 N8 1.362(11) .
C56 C57 1.460(11) .
C57 N9 1.359(9) .
C57 C58 1.365(10) .
C58 C59 1.439(11) .
C58 C66 1.600(16) .
C59 C60 1.380(10) .
C59 C68 1.642(15) .
C60 N9 1.340(9) .
C60 C61 1.456(9) .
C61 O12 1.234(8) .
C61 O11 1.277(8) .
C62 C63 1.520(11) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 C65 1.506(16) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C67 1.32(2) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 C69 1.323(18) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 O14 1.263(8) .
C70 O13 1.275(8) .
C70 C71 1.447(9) .
C71 N10 1.369(8) .
C71 C72 1.389(9) .
C72 C73 1.417(9) .
C72 C78 1.505(9) .
C73 C74 1.413(9) .
C73 C80 1.506(9) .
C74 N10 1.367(8) .
C74 C75 1.470(9) .
C75 N11 1.336(7) .
C75 C76 1.400(9) .
C76 C77 1.378(9) .
C76 H76 0.9500 .
C77 H77 0.9500 .
C78 C79 1.508(10) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 C81 1.525(9) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 O15 1.253(10) .
C82 O16 1.274(10) .
C82 C83 1.449(12) .
C83 N12 1.355(10) .
C83 C84 1.389(11) .
C84 C85 1.420(10) .
C84 C90 1.505(10) .
C85 C86 1.401(9) .
C85 C92 1.517(10) .
C86 N12 1.349(8) .
C86 C87 1.488(9) .
C87 N13 1.342(8) .
C87 C88 1.372(9) .
C88 C89 1.388(8) .
C88 H88 0.9500 .
C89 H89 0.9500 .
C90 C91 1.505(15) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 C93 1.494(12) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
N1 H1 0.8800 .
N3 H3 0.8800 .
N4 H4 0.8800 .
N6 H6 0.8800 .
N7 H7A 0.8800 .
N9 H9A 0.8800 .
N10 H10 0.8800 .
N12 H12 0.8800 .
O2H Zn4 1.906(2) .
O2H Zn4 1.906(2) 2_656
O3H Zn2 1.905(2) 2_556
O3H Zn2 1.905(2) .
O1 Zn1 1.935(4) .
O4 Zn3 1.919(4) .
O5 Zn3 1.977(5) .
O6 Zn4 1.918(5) .
O7 Zn4 1.922(6) 2_656
O8 Zn3 2.006(6) 2_656
O9 Zn1 1.959(4) .
O10 Zn2 1.935(4) .
O11 Zn2 1.933(5) 2_556
O12 Zn1 2.007(4) 2_556
O13 Zn1 1.956(4) .
O14 Zn2 1.966(5) .
O15 Zn3 1.941(5) .
O16 Zn4 1.938(6) .
O1C C1C 1.33(2) .
N1C C2C 1.20(3) .
N1C C1C 1.31(2) .
N1C C3C 1.40(3) .
C1C H1C 0.9500 .
C2C H2C1 0.9800 .
C2C H2C2 0.9800 .
C2C H2C3 0.9800 .
C3C H3C1 0.9800 .
C3C H3C2 0.9800 .
C3C H3C3 0.9800 .
N1A C3A 1.508(9) .
N1A C5A 1.509(9) .
N1A C7A 1.510(9) .
N1A C1A 1.511(9) .
C1A C2A 1.514(11) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
C3A C4A 1.508(11) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
C5A C6A 1.508(12) .
C5A H5A1 0.9900 .
C5A H5A2 0.9900 .
C6A H6A1 0.9800 .
C6A H6A2 0.9800 .
C6A H6A3 0.9800 .
C7A C8A 1.509(11) .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
O1A C1AA 1.241(17) .
N1B C1AA 1.25(2) .
N1B C2AA 1.43(2) .
N1B C3AA 1.56(2) .
C1AA H1AA 0.9500 .
C2AA H2A4 0.9800 .
C2AA H2A5 0.9800 .
C2AA H2A6 0.9800 .
C3AA H3A3 0.9800 .
C3AA H3A4 0.9800 .
C3AA H3A5 0.9800 .
N1Z C5Z 1.504(9) .
N1Z C7Z 1.510(9) .
N1Z C3Z 1.510(9) .
N1Z C1Z 1.514(9) .
C1Z C2Z 1.518(12) .
C1Z H1Z1 0.9900 .
C1Z H1Z2 0.9900 .
C2Z H2Z1 0.9800 .
C2Z H2Z2 0.9800 .
C2Z H2Z3 0.9800 .
C3Z C4Z 1.512(12) .
C3Z H3Z1 0.9900 .
C3Z H3Z2 0.9900 .
C4Z H4Z1 0.9800 .
C4Z H4Z2 0.9800 .
C4Z H4Z3 0.9800 .
C5Z C6Z 1.517(12) .
C5Z H5Z1 0.9900 .
C5Z H5Z2 0.9900 .
C6Z H6Z1 0.9800 .
C6Z H6Z2 0.9800 .
C6Z H6Z3 0.9800 .
C7Z C8Z 1.514(12) .
C7Z H7Z1 0.9900 .
C7Z H7Z2 0.9900 .
C8Z H8Z1 0.9800 .
C8Z H8Z2 0.9800 .
C8Z H8Z3 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O2 C1 C2 N1 -4.7(12) .
O1 C1 C2 N1 177.9(7) .
O2 C1 C2 C3E 155.7(10) .
O1 C1 C2 C3E -21.7(14) .
O2 C1 C2 C3 -167.2(10) .
O1 C1 C2 C3 15.4(14) .
N1 C2 C3 C4 12.9(9) .
C1 C2 C3 C4 177.4(9) .
N1 C2 C3 C16 -176.3(9) .
C1 C2 C3 C16 -11.8(17) .
C2 C3 C4 C5 -6.2(9) .
C16 C3 C4 C5 -177.0(12) .
C2 C3 C4 C18 170.7(11) .
C16 C3 C4 C18 -0.1(3) .
N1 C5 C4 C3 -2.6(9) .
C6 C5 C4 C3 -170.1(8) .
N1 C5 C4 C18 -179.5(9) .
C6 C5 C4 C18 13.0(17) .
C4 C3 C16 C17 -94.5(14) .
C2 C3 C16 C17 96.7(16) .
C3 C4 C18 C19 -90.0(15) .
C5 C4 C18 C19 86.4(18) .
N1 C2 C3E C4E -14.0(9) .
C1 C2 C3E C4E -176.7(8) .
N1 C2 C3E C16A 175.0(10) .
C1 C2 C3E C16A 12.3(17) .
N1 C5 C4E C3E -0.9(8) .
C6 C5 C4E C3E 167.9(8) .
N1 C5 C4E C18A 179.2(10) .
C6 C5 C4E C18A -12.1(18) .
C2 C3E C4E C5 9.1(8) .
C16A C3E C4E C5 -179.9(12) .
C2 C3E C4E C18A -170.9(12) .
C16A C3E C4E C18A 0.1(3) .
C2 C3E C16A C17A -86.7(16) .
C4E C3E C16A C17A 104.2(12) .
C5 C4E C18A C19A 95.8(16) .
C3E C4E C18A C19A -84.2(13) .
N1 C5 C6 N2 -12.6(9) .
C4E C5 C6 N2 179.7(10) .
C4 C5 C6 N2 153.5(10) .
N1 C5 C6 C7 165.9(6) .
C4E C5 C6 C7 -1.8(14) .
C4 C5 C6 C7 -27.9(14) .
N2 C6 C7 C8 -1.3(9) .
C5 C6 C7 C8 -179.7(6) .
C6 C7 C8 C9 0.7(9) .
C7 C8 C9 C10 0.7(9) .
C8 C9 C10 N2 -1.6(9) .
C8 C9 C10 C11 178.8(6) .
N2 C10 C11 N3 6.6(8) .
C9 C10 C11 N3 -173.7(6) .
N2 C10 C11 C12 -172.8(7) .
C9 C10 C11 C12 6.8(11) .
N3 C11 C12 C13 0.5(8) .
C10 C11 C12 C13 -180.0(7) .
N3 C11 C12 C20 -176.7(7) .
C10 C11 C12 C20 2.8(13) .
C11 C12 C13 C14 -0.3(8) .
C20 C12 C13 C14 177.0(7) .
C11 C12 C13 C22 179.2(7) .
C20 C12 C13 C22 -3.5(12) .
C12 C13 C14 N3 0.0(8) .
C22 C13 C14 N3 -179.5(7) .
C12 C13 C14 C15 178.2(7) .
C22 C13 C14 C15 -1.3(13) .
N3 C14 C15 O3 -3.6(10) .
C13 C14 C15 O3 178.4(7) .
N3 C14 C15 O4 174.3(6) .
C13 C14 C15 O4 -3.7(11) .
C11 C12 C20 C21 73.0(10) .
C13 C12 C20 C21 -103.8(8) .
C14 C13 C22 C23 -87.3(9) .
C12 C13 C22 C23 93.3(9) .
O5 C24 C25 N4 176.3(8) .
O6 C24 C25 N4 -3.7(12) .
O5 C24 C25 C26 -12.8(15) .
O6 C24 C25 C26 167.2(9) .
N4 C25 C26 C27 -0.9(11) .
C24 C25 C26 C27 -172.6(10) .
N4 C25 C26 C39 172.3(9) .
C24 C25 C26 C39 0.7(17) .
C25 C26 C27 C28 2.3(12) .
C39 C26 C27 C28 -171.0(10) .
C25 C26 C27 C41 176.6(10) .
C39 C26 C27 C41 3.3(17) .
C26 C27 C28 N4 -2.8(13) .
C41 C27 C28 N4 -176.8(11) .
C26 C27 C28 C29 174.0(13) .
C41 C27 C28 C29 0(2) .
N4 C28 C29 N5 19.5(16) .
C27 C28 C29 N5 -157.1(13) .
N4 C28 C29 C30 -161.2(11) .
C27 C28 C29 C30 22(2) .
N5 C29 C30 C31 2.1(19) .
C28 C29 C30 C31 -177.2(11) .
C29 C30 C31 C32 1.3(18) .
C30 C31 C32 C33 -3.7(17) .
C31 C32 C33 N5 3.1(16) .
C31 C32 C33 C34 -177.4(10) .
N5 C33 C34 N6 -16.3(14) .
C32 C33 C34 N6 164.3(10) .
N5 C33 C34 C35 156.3(12) .
C32 C33 C34 C35 -23.1(19) .
N6 C34 C35 C36 -3.0(11) .
C33 C34 C35 C36 -176.1(11) .
N6 C34 C35 C43 175.4(17) .
C33 C34 C35 C43 2(3) .
N6 C34 C35 C43A 176.4(14) .
C33 C34 C35 C43A 3(2) .
C34 C35 C36 C37 1.9(11) .
C43 C35 C36 C37 -176.8(13) .
C43A C35 C36 C37 -177.3(18) .
C34 C35 C36 C45 176.8(11) .
C43 C35 C36 C45 -2(2) .
C43A C35 C36 C45 -2(2) .
C35 C36 C37 N6 -0.1(11) .
C45 C36 C37 N6 -175.5(9) .
C35 C36 C37 C38 -179.6(10) .
C45 C36 C37 C38 4.9(17) .
N6 C37 C38 O8 -171.6(8) .
C36 C37 C38 O8 7.9(16) .
N6 C37 C38 O7 8.6(12) .
C36 C37 C38 O7 -171.9(10) .
C27 C26 C39 C40 79.1(13) .
C25 C26 C39 C40 -92.9(12) .
C26 C27 C41 C42 87.7(14) .
C28 C27 C41 C42 -99.1(13) .
C34 C35 C43 C44 -84(2) .
C36 C35 C43 C44 94(2) .
C34 C35 C43A C44A 103(3) .
C36 C35 C43A C44A -77(3) .
C35 C36 C45 C46 -95.5(15) .
C37 C36 C45 C46 78.8(14) .
O9 C47 C48 N7 178.7(8) .
O10 C47 C48 N7 -3.1(12) .
O9 C47 C48 C49 -2.6(15) .
O10 C47 C48 C49 175.6(10) .
N7 C48 C49 C50 2.8(12) .
C47 C48 C49 C50 -176.1(10) .
N7 C48 C49 C62 177.4(9) .
C47 C48 C49 C62 -1.5(18) .
C48 C49 C50 C51 -2.5(13) .
C62 C49 C50 C51 -177.0(10) .
C48 C49 C50 C64 178.6(11) .
C62 C49 C50 C64 4.1(19) .
C49 C50 C51 N7 1.2(15) .
C64 C50 C51 N7 -180.0(12) .
C49 C50 C51 C52 177.1(14) .
C64 C50 C51 C52 -4(3) .
N7 C51 C52 N8 14.7(19) .
C50 C51 C52 N8 -160.9(14) .
N7 C51 C52 C53 -167.1(14) .
C50 C51 C52 C53 17(3) .
N8 C52 C53 C54 2(2) .
C51 C52 C53 C54 -175.7(13) .
C52 C53 C54 C55 -3(2) .
C53 C54 C55 C56 1(2) .
C54 C55 C56 N8 3.0(19) .
C54 C55 C56 C57 179.5(11) .
N8 C56 C57 N9 -7.9(14) .
C55 C56 C57 N9 175.3(10) .
N8 C56 C57 C58 175.5(11) .
C55 C56 C57 C58 -1(2) .
N9 C57 C58 C59 0.7(11) .
C56 C57 C58 C59 177.6(11) .
N9 C57 C58 C66 -168.8(11) .
C56 C57 C58 C66 8(2) .
C57 C58 C59 C60 1.1(11) .
C66 C58 C59 C60 171.5(10) .
C57 C58 C59 C68 -167.5(10) .
C66 C58 C59 C68 2.8(17) .
C58 C59 C60 N9 -2.6(10) .
C68 C59 C60 N9 166.5(9) .
C58 C59 C60 C61 178.0(8) .
C68 C59 C60 C61 -12.9(15) .
N9 C60 C61 O12 -174.5(7) .
C59 C60 C61 O12 4.9(12) .
N9 C60 C61 O11 4.4(10) .
C59 C60 C61 O11 -176.3(8) .
C48 C49 C62 C63 81.4(12) .
C50 C49 C62 C63 -105.0(11) .
C51 C50 C64 C65 -92.1(15) .
C49 C50 C64 C65 86.6(14) .
C57 C58 C66 C67 -90.9(16) .
C59 C58 C66 C67 101.0(15) .
C60 C59 C68 C69 93.1(13) .
C58 C59 C68 C69 -100.2(13) .
O14 C70 C71 N10 -2.3(9) .
O13 C70 C71 N10 176.5(6) .
O14 C70 C71 C72 176.5(7) .
O13 C70 C71 C72 -4.8(11) .
N10 C71 C72 C73 -1.2(7) .
C70 C71 C72 C73 179.9(7) .
N10 C71 C72 C78 179.7(6) .
C70 C71 C72 C78 0.8(12) .
C71 C72 C73 C74 0.3(7) .
C78 C72 C73 C74 179.4(6) .
C71 C72 C73 C80 177.6(6) .
C78 C72 C73 C80 -3.3(11) .
C72 C73 C74 N10 0.8(7) .
C80 C73 C74 N10 -176.5(6) .
C72 C73 C74 C75 179.9(7) .
C80 C73 C74 C75 2.6(12) .
N10 C74 C75 N11 11.9(8) .
C73 C74 C75 N11 -167.1(6) .
N10 C74 C75 C76 -168.3(6) .
C73 C74 C75 C76 12.7(12) .
N11 C75 C76 C77 2.6(10) .
C74 C75 C76 C77 -177.2(5) .
C75 C76 C77 C76 -1.2(5) 2_556
C71 C72 C78 C79 81.1(9) .
C73 C72 C78 C79 -97.8(8) .
C74 C73 C80 C81 -95.2(8) .
C72 C73 C80 C81 88.1(8) .
O15 C82 C83 N12 171.6(11) .
O16 C82 C83 N12 -2.4(18) .
O15 C82 C83 C84 -11(2) .
O16 C82 C83 C84 175.1(12) .
N12 C83 C84 C85 -1.5(12) .
C82 C83 C84 C85 -179.3(12) .
N12 C83 C84 C90 -179.1(10) .
C82 C83 C84 C90 3(2) .
C83 C84 C85 C86 0.0(11) .
C90 C84 C85 C86 177.6(10) .
C83 C84 C85 C92 178.6(8) .
C90 C84 C85 C92 -3.9(16) .
C84 C85 C86 N12 1.5(10) .
C92 C85 C86 N12 -177.0(8) .
C84 C85 C86 C87 -179.4(9) .
C92 C85 C86 C87 2.1(16) .
N12 C86 C87 N13 6.9(11) .
C85 C86 C87 N13 -172.2(8) .
N12 C86 C87 C88 -172.6(8) .
C85 C86 C87 C88 8.4(15) .
N13 C87 C88 C89 0.9(10) .
C86 C87 C88 C89 -179.7(6) .
C87 C88 C89 C88 -0.5(5) 2_656
C83 C84 C90 C91 -76.4(14) .
C85 C84 C90 C91 106.5(11) .
C86 C85 C92 C93 75.0(11) .
C84 C85 C92 C93 -103.2(10) .
C3E C2 N1 C5 14.2(10) .
C3 C2 N1 C5 -15.4(10) .
C1 C2 N1 C5 178.5(7) .
C4E C5 N1 C2 -8.3(10) .
C4 C5 N1 C2 11.5(10) .
C6 C5 N1 C2 -178.9(7) .
C9 C10 N2 C6 1.0(9) .
C11 C10 N2 C6 -179.3(5) .
C7 C6 N2 C10 0.4(9) .
C5 C6 N2 C10 179.0(6) .
C12 C11 N3 C14 -0.5(7) .
C10 C11 N3 C14 179.9(5) .
C13 C14 N3 C11 0.3(7) .
C15 C14 N3 C11 -178.1(6) .
C27 C28 N4 C25 2.3(13) .
C29 C28 N4 C25 -175.1(10) .
C26 C25 N4 C28 -0.8(11) .
C24 C25 N4 C28 172.3(9) .
C30 C29 N5 C33 -2.7(17) .
C28 C29 N5 C33 176.7(10) .
C32 C33 N5 C29 0.0(16) .
C34 C33 N5 C29 -179.5(9) .
C35 C34 N6 C37 3.1(11) .
C33 C34 N6 C37 177.6(8) .
C36 C37 N6 C34 -1.9(11) .
C38 C37 N6 C34 177.8(8) .
C50 C51 N7 C48 0.6(14) .
C52 C51 N7 C48 -176.1(11) .
C49 C48 N7 C51 -2.2(13) .
C47 C48 N7 C51 176.9(9) .
C53 C52 N8 C56 1(2) .
C51 C52 N8 C56 179.3(11) .
C55 C56 N8 C52 -3.7(18) .
C57 C56 N8 C52 179.3(11) .
C59 C60 N9 C57 3.2(10) .
C61 C60 N9 C57 -177.3(7) .
C58 C57 N9 C60 -2.5(11) .
C56 C57 N9 C60 -180.0(8) .
C73 C74 N10 C71 -1.6(7) .
C75 C74 N10 C71 179.2(5) .
C72 C71 N10 C74 1.8(7) .
C70 C71 N10 C74 -179.2(6) .
C76 C75 N11 C75 -1.3(5) 2_556
C74 C75 N11 C75 178.4(6) 2_556
C85 C86 N12 C83 -2.5(11) .
C87 C86 N12 C83 178.3(8) .
C84 C83 N12 C86 2.5(12) .
C82 C83 N12 C86 -179.5(10) .
C88 C87 N13 C87 -0.5(5) 2_656
C86 C87 N13 C87 -179.9(8) 2_656
O2 C1 O1 Zn1 -7.9(9) .
C2 C1 O1 Zn1 169.4(6) .
O3 C15 O4 Zn3 1.0(8) .
C14 C15 O4 Zn3 -176.9(4) .
O6 C24 O5 Zn3 -14.1(13) .
C25 C24 O5 Zn3 165.8(6) .
O5 C24 O6 Zn4 13.0(11) .
C25 C24 O6 Zn4 -166.9(5) .
O8 C38 O7 Zn4 -16.3(12) 2_656
C37 C38 O7 Zn4 163.5(6) 2_656
O7 C38 O8 Zn3 -11.7(15) 2_656
C37 C38 O8 Zn3 168.5(6) 2_656
O10 C47 O9 Zn1 4.6(13) .
C48 C47 O9 Zn1 -177.4(6) .
O9 C47 O10 Zn2 10.7(10) .
C48 C47 O10 Zn2 -167.3(6) .
O12 C61 O11 Zn2 1.3(11) 2_556
C60 C61 O11 Zn2 -177.5(5) 2_556
O11 C61 O12 Zn1 -0.5(11) 2_556
C60 C61 O12 Zn1 178.2(5) 2_556
O14 C70 O13 Zn1 3.9(9) .
C71 C70 O13 Zn1 -174.8(4) .
O13 C70 O14 Zn2 30.8(11) .
C71 C70 O14 Zn2 -150.5(5) .
O16 C82 O15 Zn3 -17.6(19) .
C83 C82 O15 Zn3 168.8(8) .
O15 C82 O16 Zn4 28(2) .
C83 C82 O16 Zn4 -158.6(9) .
C2C N1C C1C O1C -3(4) .
C3C N1C C1C O1C 178.0(18) .
C3A N1A C1A C2A 176.3(13) .
C5A N1A C1A C2A 56.1(14) .
C7A N1A C1A C2A -63.2(14) .
C5A N1A C3A C4A -63.5(14) .
C7A N1A C3A C4A 56.5(14) .
C1A N1A C3A C4A 176.4(13) .
C3A N1A C5A C6A -63.1(15) .
C7A N1A C5A C6A 176.0(15) .
C1A N1A C5A C6A 56.5(16) .
C3A N1A C7A C8A 54.5(14) .
C5A N1A C7A C8A 175.0(13) .
C1A N1A C7A C8A -65.1(14) .
C2AA N1B C1AA O1A 6(3) .
C3AA N1B C1AA O1A 170.7(15) .
C5Z N1Z C1Z C2Z -172(3) .
C7Z N1Z C1Z C2Z -51(3) .
C3Z N1Z C1Z C2Z 68(3) .
C5Z N1Z C3Z C4Z -70(3) .
C7Z N1Z C3Z C4Z 167(3) .
C1Z N1Z C3Z C4Z 50(3) .
C7Z N1Z C5Z C6Z 73(3) .
C3Z N1Z C5Z C6Z -50(3) .
C1Z N1Z C5Z C6Z -169(3) .
C5Z N1Z C7Z C8Z 46(3) .
C3Z N1Z C7Z C8Z 168(3) .
C1Z N1Z C7Z C8Z -74(3) .
