#------------------------------------------------------------------------------
#$Date: 2019-11-03 17:29:32 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221971 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/89/4128936.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_4128936
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_moiety
;
 4 C23 H25 N3 O4 2-, 4 Zn 2+, 2 C5 H5 Co 1+, O H 1-, 
 2 H2 O, 7 C3 H7 N O
;
_chemical_formula_sum            'C246 H328 Co2 N38 O52 Zn8'
_chemical_formula_weight         5290.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.307(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.7237(6)
_cell_length_b                   21.2669(7)
_cell_length_c                   39.8228(13)
_cell_measurement_reflns_used    10149
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.9
_cell_measurement_theta_min      3.03
_cell_volume                     14151.9(8)
_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
;

SHELXT.  G. M. Sheldrick, (2015).  Acta Cryst. C71, 9-18.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Agilent SuperNova with AtlasS2 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            52383
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.541
_diffrn_reflns_theta_min         2.827
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.27t (Agilent, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       needle
_exptl_crystal_F_000             5560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1670
_refine_ls_number_reflns         27119
_refine_ls_number_restraints     1754
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0513P)²+39.8434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19198
_reflns_number_total             27119
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b01042_si_005.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4128936
_shelx_shelxl_version_number     2014/7
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.4884(2) 0.5263(2) 0.33305(10) 0.0186(8) Uani 1 1 d . U . . .
C2 C 0.5202(2) 0.5869(2) 0.32244(11) 0.0196(8) Uani 1 1 d . U . . .
C3 C 0.5273(3) 0.6452(2) 0.33859(11) 0.0205(9) Uani 1 1 d . U . . .
C4 C 0.5547(3) 0.6889(2) 0.31463(11) 0.0215(9) Uani 1 1 d . U . . .
C5 C 0.5638(3) 0.6561(2) 0.28475(11) 0.0215(9) Uani 1 1 d . U . . .
C6 C 0.5921(3) 0.6754(2) 0.25184(11) 0.0218(9) Uani 1 1 d . U . . .
C7 C 0.6417(3) 0.7271(2) 0.24775(13) 0.0269(10) Uani 1 1 d . U . . .
H7 H 0.6601 0.7510 0.2667 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6640(3) 0.7433(2) 0.21574(13) 0.0320(11) Uani 1 1 d . U . . .
H8 H 0.6966 0.7792 0.2124 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6384(3) 0.7069(2) 0.18872(13) 0.0295(10) Uani 1 1 d . U . . .
H9 H 0.6525 0.7176 0.1666 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5915(3) 0.6543(2) 0.19453(11) 0.0247(9) Uani 1 1 d . U . . .
C11 C 0.5680(3) 0.6095(2) 0.16797(12) 0.0278(10) Uani 1 1 d . U . . .
C12 C 0.5555(3) 0.6154(2) 0.13330(13) 0.0344(12) Uani 1 1 d . U . . .
C13 C 0.5370(3) 0.5547(3) 0.12056(12) 0.0369(12) Uani 1 1 d D U . . .
C14 C 0.5381(3) 0.5138(2) 0.14777(11) 0.0284(10) Uani 1 1 d . U . . .
C15 C 0.5189(3) 0.4471(2) 0.15059(11) 0.0254(10) Uani 1 1 d . U . . .
C16 C 0.5102(3) 0.6586(2) 0.37471(11) 0.0277(10) Uani 1 1 d . U . . .
H16A H 0.4603 0.6368 0.3805 0.033 Uiso 1 1 calc R U . . .
H16B H 0.5016 0.7043 0.3775 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5780(3) 0.6375(3) 0.39897(12) 0.0372(12) Uani 1 1 d . U . . .
H17A H 0.5839 0.5917 0.3977 0.056 Uiso 1 1 calc R U . . .
H17B H 0.5656 0.6495 0.4219 0.056 Uiso 1 1 calc R U . . .
H17C H 0.6281 0.6576 0.3928 0.056 Uiso 1 1 calc R U . . .
C18 C 0.5679(3) 0.7583(2) 0.32081(12) 0.0249(10) Uani 1 1 d . U . . .
H18A H 0.5245 0.7744 0.3347 0.030 Uiso 1 1 calc R U . . .
H18B H 0.5644 0.7807 0.2990 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6479(3) 0.7729(2) 0.33833(13) 0.0326(11) Uani 1 1 d . U . . .
H19A H 0.6503 0.7535 0.3607 0.049 Uiso 1 1 calc R U . . .
H19B H 0.6540 0.8186 0.3406 0.049 Uiso 1 1 calc R U . . .
H19C H 0.6911 0.7562 0.3250 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5551(4) 0.6755(3) 0.11325(15) 0.0483(15) Uani 1 1 d . U . . .
H20A H 0.5474 0.7113 0.1286 0.058 Uiso 1 1 calc R U . . .
H20B H 0.5090 0.6747 0.0969 0.058 Uiso 1 1 calc R U . . .
C21 C 0.6309(4) 0.6863(3) 0.09449(16) 0.0588(18) Uani 1 1 d . U . . .
H21A H 0.6760 0.6924 0.1106 0.088 Uiso 1 1 calc R U . . .
H21B H 0.6246 0.7238 0.0803 0.088 Uiso 1 1 calc R U . . .
H21C H 0.6413 0.6497 0.0804 0.088 Uiso 1 1 calc R U . . .
C22 C 0.5192(9) 0.541(2) 0.0840(8) 0.047(5) Uani 0.5 1 d D U P A 1
H22A H 0.5426 0.4994 0.0784 0.056 Uiso 0.5 1 calc R U P A 1
H22B H 0.5446 0.5731 0.0701 0.056 Uiso 0.5 1 calc R U P A 1
C23 C 0.4293(8) 0.5394(9) 0.0754(3) 0.083(5) Uani 0.5 1 d D U P A 1
H23A H 0.4200 0.5274 0.0518 0.125 Uiso 0.5 1 calc R U P A 1
H23B H 0.4067 0.5812 0.0791 0.125 Uiso 0.5 1 calc R U P A 1
H23C H 0.4035 0.5088 0.0899 0.125 Uiso 0.5 1 calc R U P A 1
C22A C 0.5161(14) 0.535(2) 0.0846(8) 0.052(7) Uani 0.5 1 d D U P A 2
H22C H 0.4953 0.5711 0.0716 0.062 Uiso 0.5 1 calc R U P A 2
H22D H 0.4735 0.5022 0.0846 0.062 Uiso 0.5 1 calc R U P A 2
C23A C 0.5892(9) 0.5079(7) 0.0679(3) 0.067(4) Uani 0.5 1 d D U P A 2
H23D H 0.6085 0.4707 0.0802 0.100 Uiso 0.5 1 calc R U P A 2
H23E H 0.6316 0.5398 0.0680 0.100 Uiso 0.5 1 calc R U P A 2
H23F H 0.5746 0.4962 0.0446 0.100 Uiso 0.5 1 calc R U P A 2
C24 C 0.2715(2) 0.43483(19) 0.31900(10) 0.0178(8) Uani 1 1 d . U . . .
C25 C 0.1849(3) 0.4365(2) 0.31224(11) 0.0219(9) Uani 1 1 d . U . . .
C26 C 0.1212(3) 0.4456(2) 0.33330(11) 0.0243(9) Uani 1 1 d . U . . .
C27 C 0.0502(3) 0.4451(2) 0.31244(12) 0.0269(10) Uani 1 1 d . U . . .
C28 C 0.0730(3) 0.4358(2) 0.27934(12) 0.0245(9) Uani 1 1 d . U . . .
C29 C 0.0303(3) 0.4304(2) 0.24671(12) 0.0251(9) Uani 1 1 d . U . . .
C30 C -0.0518(3) 0.4409(2) 0.24054(13) 0.0314(11) Uani 1 1 d . U . . .
H30 H -0.0855 0.4516 0.2583 0.038 Uiso 1 1 calc R U . . .
C31 C -0.0825(3) 0.4352(2) 0.20789(13) 0.0313(11) Uani 1 1 d . U . . .
H31 H -0.1378 0.4427 0.2031 0.038 Uiso 1 1 calc R U . . .
C32 C -0.0337(3) 0.4188(2) 0.18211(13) 0.0281(10) Uani 1 1 d . U . . .
H32 H -0.0547 0.4149 0.1597 0.034 Uiso 1 1 calc R U . . .
C33 C 0.0471(3) 0.4080(2) 0.18998(12) 0.0248(9) Uani 1 1 d . U . . .
C34 C 0.1067(3) 0.3875(2) 0.16601(12) 0.0252(9) Uani 1 1 d . U . . .
C35 C 0.1048(3) 0.3715(3) 0.13211(13) 0.0374(12) Uani 1 1 d . U . . .
C36 C 0.1836(3) 0.3540(3) 0.12411(12) 0.0341(12) Uani 1 1 d . U . . .
C37 C 0.2311(3) 0.3601(2) 0.15331(11) 0.0253(9) Uani 1 1 d . U . . .
C38 C 0.3171(3) 0.3520(2) 0.16027(11) 0.0249(9) Uani 1 1 d . U . . .
C39 C 0.1288(3) 0.4524(2) 0.37058(12) 0.0294(10) Uani 1 1 d . U . . .
H39A H 0.0788 0.4709 0.3786 0.035 Uiso 1 1 calc R U . . .
H39B H 0.1729 0.4821 0.3763 0.035 Uiso 1 1 calc R U . . .
C40 C 0.1448(3) 0.3913(3) 0.38896(13) 0.0409(13) Uani 1 1 d . U . . .
H40A H 0.0979 0.3639 0.3863 0.061 Uiso 1 1 calc R U . . .
H40B H 0.1558 0.3999 0.4129 0.061 Uiso 1 1 calc R U . . .
H40C H 0.1912 0.3704 0.3796 0.061 Uiso 1 1 calc R U . . .
C41 C -0.0334(3) 0.4533(3) 0.32444(14) 0.0376(12) Uani 1 1 d . U . . .
H41A H -0.0624 0.4838 0.3096 0.045 Uiso 1 1 calc R U . . .
H41B H -0.0305 0.4710 0.3474 0.045 Uiso 1 1 calc R U . . .
C42 C -0.0806(4) 0.3919(3) 0.32476(18) 0.0539(17) Uani 1 1 d . U . . .
H42A H -0.0823 0.3733 0.3022 0.081 Uiso 1 1 calc R U . . .
H42B H -0.1353 0.4003 0.3315 0.081 Uiso 1 1 calc R U . . .
H42C H -0.0546 0.3625 0.3407 0.081 Uiso 1 1 calc R U . . .
C43 C 0.0344(4) 0.3739(4) 0.10737(15) 0.064(2) Uani 1 1 d . U . . .
H43A H 0.0444 0.3456 0.0883 0.076 Uiso 1 1 calc R U . . .
H43B H -0.0140 0.3587 0.1184 0.076 Uiso 1 1 calc R U . . .
C44 C 0.0198(5) 0.4393(5) 0.0945(2) 0.094(3) Uani 1 1 d . U . . .
H44A H 0.0026 0.4661 0.1128 0.140 Uiso 1 1 calc R U . . .
H44B H -0.0221 0.4383 0.0765 0.140 Uiso 1 1 calc R U . . .
H44C H 0.0692 0.4560 0.0856 0.140 Uiso 1 1 calc R U . . .
C45 C 0.2122(4) 0.3323(4) 0.09050(14) 0.067(2) Uani 1 1 d . U . . .
H45A H 0.2513 0.2977 0.0942 0.080 Uiso 1 1 calc R U . . .
H45B H 0.1662 0.3154 0.0769 0.080 Uiso 1 1 calc R U . . .
C46 C 0.2504(6) 0.3839(6) 0.0714(2) 0.107(3) Uani 1 1 d . U . . .
H46A H 0.2112 0.4174 0.0669 0.160 Uiso 1 1 calc R U . . .
H46B H 0.2689 0.3674 0.0501 0.160 Uiso 1 1 calc R U . . .
H46C H 0.2960 0.4008 0.0848 0.160 Uiso 1 1 calc R U . . .
C47 C 0.4888(3) 0.3367(2) 0.35160(11) 0.0216(9) Uani 1 1 d . U . . .
C48 C 0.5389(3) 0.2832(2) 0.36202(11) 0.0221(9) Uani 1 1 d . U . . .
C49 C 0.5582(3) 0.2556(2) 0.39307(12) 0.0297(10) Uani 1 1 d . U . . .
C50 C 0.6078(3) 0.2035(2) 0.38686(12) 0.0273(10) Uani 1 1 d . U . . .
C51 C 0.6167(3) 0.2002(2) 0.35214(11) 0.0240(9) Uani 1 1 d . U . . .
C52 C 0.6581(3) 0.1577(2) 0.32952(12) 0.0253(9) Uani 1 1 d . U . . .
C53 C 0.7023(3) 0.1054(2) 0.34040(13) 0.0310(11) Uani 1 1 d . U . . .
H53 H 0.7099 0.0962 0.3637 0.037 Uiso 1 1 calc R U . . .
C54 C 0.7347(3) 0.0673(2) 0.31640(13) 0.0319(11) Uani 1 1 d . U . . .
H54 H 0.7651 0.0314 0.3232 0.038 Uiso 1 1 calc R U . . .
C55 C 0.7235(3) 0.0807(2) 0.28263(13) 0.0293(10) Uani 1 1 d . U . . .
H55 H 0.7451 0.0543 0.2660 0.035 Uiso 1 1 calc R U . . .
C56 C 0.6791(3) 0.1347(2) 0.27357(12) 0.0226(9) Uani 1 1 d . U . . .
C57 C 0.6612(3) 0.1536(2) 0.23840(11) 0.0225(9) Uani 1 1 d . U . . .
C58 C 0.6919(3) 0.1361(2) 0.20757(12) 0.0245(9) Uani 1 1 d . U . . .
C59 C 0.6521(3) 0.1733(2) 0.18242(11) 0.0235(9) Uani 1 1 d . U . . .
C60 C 0.5986(3) 0.2115(2) 0.19886(11) 0.0210(9) Uani 1 1 d . U . . .
C61 C 0.5464(3) 0.2634(2) 0.18712(11) 0.0200(8) Uani 1 1 d . U . . .
C62 C 0.5333(4) 0.2785(3) 0.42692(13) 0.0541(17) Uani 1 1 d . U . . .
H62A H 0.5326 0.2428 0.4429 0.065 Uiso 1 1 calc R U . . .
H62B H 0.4787 0.2964 0.4249 0.065 Uiso 1 1 calc R U . . .
C63 C 0.5936(6) 0.3301(5) 0.44052(19) 0.096(3) Uani 1 1 d . U . . .
H63A H 0.6476 0.3123 0.4424 0.145 Uiso 1 1 calc R U . . .
H63B H 0.5777 0.3443 0.4627 0.145 Uiso 1 1 calc R U . . .
H63C H 0.5930 0.3658 0.4250 0.145 Uiso 1 1 calc R U . . .
C64 C 0.6401(4) 0.1586(3) 0.41376(13) 0.0400(13) Uani 1 1 d . U . . .
H64A H 0.6408 0.1802 0.4358 0.048 Uiso 1 1 calc R U . . .
H64B H 0.6960 0.1475 0.4089 0.048 Uiso 1 1 calc R U . . .
C65 C 0.5907(4) 0.0981(3) 0.41594(18) 0.0582(18) Uani 1 1 d . U . . .
H65A H 0.5353 0.1088 0.4208 0.087 Uiso 1 1 calc R U . . .
H65B H 0.6135 0.0714 0.4339 0.087 Uiso 1 1 calc R U . . .
H65C H 0.5917 0.0756 0.3945 0.087 Uiso 1 1 calc R U . . .
C66 C 0.7592(3) 0.0910(2) 0.20120(13) 0.0275(10) Uani 1 1 d . U . . .
H66A H 0.7946 0.0885 0.2217 0.033 Uiso 1 1 calc R U . . .
H66B H 0.7911 0.1080 0.1829 0.033 Uiso 1 1 calc R U . . .
C67 C 0.7316(3) 0.0246(2) 0.19169(15) 0.0367(12) Uani 1 1 d . U . . .
H67A H 0.7026 0.0063 0.2102 0.055 Uiso 1 1 calc R U . . .
H67B H 0.7783 -0.0015 0.1872 0.055 Uiso 1 1 calc R U . . .
H67C H 0.6961 0.0264 0.1715 0.055 Uiso 1 1 calc R U . . .
C68 C 0.6622(3) 0.1698(2) 0.14528(11) 0.0279(10) Uani 1 1 d . U . . .
H68A H 0.7143 0.1499 0.1410 0.033 Uiso 1 1 calc R U . . .
H68B H 0.6631 0.2130 0.1360 0.033 Uiso 1 1 calc R U . . .
C69 C 0.5952(3) 0.1323(3) 0.12704(12) 0.0345(12) Uani 1 1 d . U . . .
H69A H 0.5951 0.0891 0.1356 0.052 Uiso 1 1 calc R U . . .
H69B H 0.6041 0.1317 0.1029 0.052 Uiso 1 1 calc R U . . .
H69C H 0.5434 0.1521 0.1310 0.052 Uiso 1 1 calc R U . . .
C70 C 0.3125(3) 0.4831(2) 0.42989(11) 0.0265(10) Uani 1 1 d . U . . .
C71 C 0.2777(3) 0.4677(2) 0.46255(11) 0.0275(10) Uani 1 1 d . U . . .
C72 C 0.2976(3) 0.4230(3) 0.48697(12) 0.0330(11) Uani 1 1 d D U . . .
C73 C 0.2420(3) 0.4296(2) 0.51293(11) 0.0286(10) Uani 1 1 d . U . . .
C74 C 0.1901(3) 0.4776(2) 0.50323(11) 0.0262(10) Uani 1 1 d . U . . .
C75 C 0.1214(3) 0.5075(2) 0.51863(11) 0.0263(10) Uani 1 1 d . U . . .
C76 C 0.0767(3) 0.4781(2) 0.54318(11) 0.0288(10) Uani 1 1 d . U . . .
H76 H 0.0905 0.4372 0.5511 0.035 Uiso 1 1 calc R U . . .
C77 C 0.0122(3) 0.5098(2) 0.55549(11) 0.0287(10) Uani 1 1 d . U . . .
H77 H -0.0191 0.4909 0.5721 0.034 Uiso 1 1 calc R U . . .
C78 C -0.0067(3) 0.5693(2) 0.54364(11) 0.0287(10) Uani 1 1 d . U . . .
H78 H -0.0509 0.5918 0.5519 0.034 Uiso 1 1 calc R U . . .
C79 C 0.0406(3) 0.5956(2) 0.51916(11) 0.0251(9) Uani 1 1 d . U . . .
C80 C 0.0235(3) 0.6569(2) 0.50329(11) 0.0250(9) Uani 1 1 d . U . . .
C81 C -0.0118(3) 0.7119(2) 0.51395(12) 0.0315(11) Uani 1 1 d . U . . .
C82 C -0.0093(3) 0.7561(2) 0.48738(12) 0.0299(11) Uani 1 1 d . U . . .
C83 C 0.0287(3) 0.7263(2) 0.46108(11) 0.0254(10) Uani 1 1 d . U . . .
C84 C 0.0457(3) 0.7474(2) 0.42687(11) 0.0235(9) Uani 1 1 d . U . . .
C85 C 0.3743(7) 0.3828(7) 0.4891(4) 0.072(4) Uani 0.7 1 d D U P B 1
H85A H 0.3654 0.3466 0.5041 0.086 Uiso 0.7 1 calc R U P B 1
H85B H 0.3840 0.3659 0.4664 0.086 Uiso 0.7 1 calc R U P B 1
C86 C 0.4483(6) 0.4173(7) 0.5017(3) 0.099(4) Uani 0.7 1 d D U P B 1
H86A H 0.4588 0.4525 0.4866 0.149 Uiso 0.7 1 calc R U P B 1
H86B H 0.4940 0.3885 0.5023 0.149 Uiso 0.7 1 calc R U P B 1
H86C H 0.4401 0.4333 0.5243 0.149 Uiso 0.7 1 calc R U P B 1
C85A C 0.3572(15) 0.3734(10) 0.4858(8) 0.024(4) Uiso 0.3 1 d D . P B 2
H85C H 0.3732 0.3632 0.5094 0.029 Uiso 0.3 1 calc R U P B 2
H85D H 0.4048 0.3918 0.4756 0.029 Uiso 0.3 1 calc R U P B 2
C86A C 0.3407(12) 0.3120(6) 0.4683(5) 0.050(5) Uiso 0.3 1 d D . P B 2
H86D H 0.3006 0.2884 0.4804 0.075 Uiso 0.3 1 calc R U P B 2
H86E H 0.3903 0.2875 0.4678 0.075 Uiso 0.3 1 calc R U P B 2
H86F H 0.3205 0.3201 0.4453 0.075 Uiso 0.3 1 calc R U P B 2
C87 C 0.2437(3) 0.3930(3) 0.54540(12) 0.0364(12) Uani 1 1 d . U . . .
H87A H 0.2194 0.4191 0.5629 0.044 Uiso 1 1 calc R U . . .
H87B H 0.3001 0.3852 0.5526 0.044 Uiso 1 1 calc R U . . .
C88 C 0.1998(4) 0.3302(3) 0.54323(14) 0.0506(16) Uani 1 1 d . U . . .
H88A H 0.1432 0.3374 0.5371 0.076 Uiso 1 1 calc R U . . .
H88B H 0.2043 0.3089 0.5651 0.076 Uiso 1 1 calc R U . . .
H88C H 0.2236 0.3038 0.5261 0.076 Uiso 1 1 calc R U . . .
C89 C -0.0475(4) 0.7245(3) 0.54758(12) 0.0412(13) Uani 1 1 d . U . . .
H89A H -0.0324 0.7673 0.5552 0.049 Uiso 1 1 calc R U . . .
H89B H -0.0251 0.6942 0.5643 0.049 Uiso 1 1 calc R U . . .
C90 C -0.1386(4) 0.7187(3) 0.54592(15) 0.0540(16) Uani 1 1 d . U . . .
H90A H -0.1612 0.7489 0.5295 0.081 Uiso 1 1 calc R U . . .
H90B H -0.1593 0.7278 0.5681 0.081 Uiso 1 1 calc R U . . .
H90C H -0.1538 0.6760 0.5391 0.081 Uiso 1 1 calc R U . . .
C91 C -0.0363(4) 0.8231(3) 0.48849(14) 0.0445(14) Uani 1 1 d . U . . .
H91A H -0.0743 0.8281 0.5067 0.053 Uiso 1 1 calc R U . . .
H91B H -0.0650 0.8337 0.4670 0.053 Uiso 1 1 calc R U . . .
C92 C 0.0344(5) 0.8694(3) 0.49445(18) 0.066(2) Uani 1 1 d . U . . .
H92A H 0.0640 0.8583 0.5154 0.099 Uiso 1 1 calc R U . . .
H92B H 0.0137 0.9123 0.4961 0.099 Uiso 1 1 calc R U . . .
H92C H 0.0702 0.8668 0.4756 0.099 Uiso 1 1 calc R U . . .
C93 C 0.3664(3) 0.2025(2) 0.19984(12) 0.0285(10) Uani 1 1 d . U . . .
H93 H 0.3636 0.2458 0.2056 0.034 Uiso 1 1 calc R U . . .
C94 C 0.3565(3) 0.1508(2) 0.22195(12) 0.0291(10) Uani 1 1 d . U . . .
H94 H 0.3456 0.1534 0.2451 0.035 Uiso 1 1 calc R U . . .
C95 C 0.3659(3) 0.0945(3) 0.20328(12) 0.0307(10) Uani 1 1 d . U . . .
H95 H 0.3629 0.0529 0.2118 0.037 Uiso 1 1 calc R U . . .
C96 C 0.3803(3) 0.1114(2) 0.16969(12) 0.0280(10) Uani 1 1 d . U . . .
H96 H 0.3881 0.0830 0.1517 0.034 Uiso 1 1 calc R U . . .
C97 C 0.3813(3) 0.1777(2) 0.16755(12) 0.0276(10) Uani 1 1 d . U . . .
H97 H 0.3903 0.2016 0.1479 0.033 Uiso 1 1 calc R U . . .
C98 C 0.1764(3) 0.2039(3) 0.18234(14) 0.0354(11) Uani 1 1 d . U . . .
H98 H 0.1753 0.2475 0.1876 0.043 Uiso 1 1 calc R U . . .
C99 C 0.1669(3) 0.1543(2) 0.20530(13) 0.0284(10) Uani 1 1 d . U . . .
H99 H 0.1585 0.1586 0.2286 0.034 Uiso 1 1 calc R U . . .
C100 C 0.1720(3) 0.0968(2) 0.18737(12) 0.0267(10) Uani 1 1 d . U . . .
H100 H 0.1674 0.0559 0.1967 0.032 Uiso 1 1 calc R U . . .
C101 C 0.1851(3) 0.1110(2) 0.15306(13) 0.0303(10) Uani 1 1 d . U . . .
H101 H 0.1909 0.0815 0.1354 0.036 Uiso 1 1 calc R U . . .
C102 C 0.1879(3) 0.1779(3) 0.15016(13) 0.0364(12) Uani 1 1 d . U . . .
H102 H 0.1961 0.2009 0.1301 0.044 Uiso 1 1 calc R U . . .
C103 C 0.6514(3) 0.4500(2) 0.22994(12) 0.0236(9) Uani 1 1 d . U . . .
H103 H 0.6705 0.4560 0.2080 0.028 Uiso 1 1 calc R U . . .
C104 C 0.6423(3) 0.3808(3) 0.27853(14) 0.0408(13) Uani 1 1 d . U . . .
H10A H 0.6149 0.4173 0.2877 0.061 Uiso 1 1 calc R U . . .
H10B H 0.6877 0.3691 0.2936 0.061 Uiso 1 1 calc R U . . .
H10C H 0.6049 0.3454 0.2764 0.061 Uiso 1 1 calc R U . . .
C105 C 0.7221(3) 0.3507(2) 0.22996(15) 0.0390(13) Uani 1 1 d . U . . .
H10D H 0.7291 0.3624 0.2065 0.058 Uiso 1 1 calc R U . . .
H10E H 0.6971 0.3090 0.2309 0.058 Uiso 1 1 calc R U . . .
H10F H 0.7744 0.3496 0.2420 0.058 Uiso 1 1 calc R U . . .
C106 C 0.4349(3) 0.1895(2) 0.30286(12) 0.0292(10) Uani 1 1 d . U . . .
H106 H 0.4080 0.2156 0.3181 0.035 Uiso 1 1 calc R U . . .
C107 C 0.4824(3) 0.0849(3) 0.28897(16) 0.0437(14) Uani 1 1 d . U . . .
H10G H 0.4944 0.1061 0.2679 0.066 Uiso 1 1 calc R U . . .
H10H H 0.4462 0.0495 0.2842 0.066 Uiso 1 1 calc R U . . .
H10I H 0.5322 0.0693 0.2998 0.066 Uiso 1 1 calc R U . . .
C108 C 0.4191(5) 0.1052(4) 0.34309(18) 0.068(2) Uani 1 1 d . U . . .
H10J H 0.3910 0.1384 0.3549 0.101 Uiso 1 1 calc R U . . .
H10K H 0.4659 0.0916 0.3568 0.101 Uiso 1 1 calc R U . . .
H10L H 0.3830 0.0694 0.3392 0.101 Uiso 1 1 calc R U . . .
C115 C 0.7204(5) 0.3641(4) 0.3640(2) 0.075(2) Uiso 1 1 d . . . . .
H115 H 0.6713 0.3736 0.3523 0.090 Uiso 1 1 calc R U . . .
C116 C 0.8148(9) 0.3888(7) 0.4075(4) 0.163(6) Uiso 1 1 d . . . . .
H11A H 0.8384 0.3497 0.3994 0.245 Uiso 1 1 calc R U . . .
H11B H 0.8031 0.3843 0.4313 0.245 Uiso 1 1 calc R U . . .
H11C H 0.8525 0.4235 0.4048 0.245 Uiso 1 1 calc R U . . .
C117 C 0.6939(10) 0.4548(8) 0.3960(4) 0.194(7) Uiso 1 1 d . . . . .
H11D H 0.6502 0.4597 0.3791 0.291 Uiso 1 1 calc R U . . .
H11E H 0.7274 0.4926 0.3964 0.291 Uiso 1 1 calc R U . . .
H11F H 0.6716 0.4487 0.4182 0.291 Uiso 1 1 calc R U . . .
N1 N 0.5421(2) 0.59517(17) 0.28976(9) 0.0196(7) Uani 1 1 d . U . . .
H1N H 0.5420 0.5655 0.2744 0.024 Uiso 1 1 calc R U . . .
N2 N 0.5678(2) 0.63895(17) 0.22591(9) 0.0237(8) Uani 1 1 d . U . . .
N3 N 0.5561(2) 0.54815(18) 0.17625(9) 0.0255(8) Uani 1 1 d . U . . .
H3N H 0.5594 0.5329 0.1968 0.031 Uiso 1 1 calc R U . . .
N4 N 0.1542(2) 0.43083(17) 0.28027(9) 0.0198(7) Uani 1 1 d . U . . .
H4N H 0.1830 0.4248 0.2625 0.024 Uiso 1 1 calc R U . . .
N5 N 0.0783(2) 0.41419(17) 0.22160(10) 0.0234(8) Uani 1 1 d . U . . .
N6 N 0.1833(2) 0.38006(19) 0.17792(9) 0.0258(8) Uani 1 1 d . U . . .
H6N H 0.1998 0.3872 0.1988 0.031 Uiso 1 1 calc R U . . .
N7 N 0.5756(2) 0.24899(17) 0.33812(9) 0.0200(7) Uani 1 1 d . U . . .
H7N H 0.5729 0.2575 0.3165 0.024 Uiso 1 1 calc R U . . .
N8 N 0.6473(2) 0.17204(17) 0.29666(9) 0.0213(7) Uani 1 1 d . U . . .
N9 N 0.6056(2) 0.19898(17) 0.23252(9) 0.0217(8) Uani 1 1 d . U . . .
H9N H 0.5780 0.2176 0.2480 0.026 Uiso 1 1 calc R U . . .
N10 N 0.2124(2) 0.50011(19) 0.47278(9) 0.0263(9) Uani 1 1 d . U . . .
H10N H 0.1884 0.5308 0.4615 0.032 Uiso 1 1 calc R U . . .
N11 N 0.1036(2) 0.56508(19) 0.50688(9) 0.0255(8) Uani 1 1 d . U . . .
N12 N 0.0485(2) 0.66698(19) 0.47142(9) 0.0248(8) Uani 1 1 d . U . . .
H12N H 0.0738 0.6392 0.4594 0.030 Uiso 1 1 calc R U . . .
N13 N 0.6713(2) 0.39654(18) 0.24559(10) 0.0264(8) Uani 1 1 d . U . . .
N14 N 0.4447(3) 0.1290(2) 0.31115(11) 0.0372(10) Uani 1 1 d . U . . .
O22 O 0.2311(2) 0.30005(18) 0.25174(9) 0.0361(8) Uani 1 1 d D U . . .
N16 N 0.1327(2) 0.2743(2) 0.28692(11) 0.0354(10) Uani 1 1 d D U . . .
C112 C 0.2065(3) 0.2877(2) 0.28018(14) 0.0353(11) Uani 1 1 d D U . . .
H112 H 0.2447 0.2882 0.2985 0.042 Uiso 1 1 calc R U . . .
C113 C 0.0699(3) 0.2709(3) 0.26012(14) 0.0399(13) Uani 1 1 d D U . . .
H11H H 0.0892 0.2904 0.2397 0.060 Uiso 1 1 calc R U . . .
H11I H 0.0222 0.2932 0.2672 0.060 Uiso 1 1 calc R U . . .
H11J H 0.0565 0.2267 0.2556 0.060 Uiso 1 1 calc R U . . .
C114 C 0.1094(4) 0.2603(3) 0.32090(15) 0.0517(16) Uani 1 1 d D U . . .
H11K H 0.1568 0.2608 0.3362 0.078 Uiso 1 1 calc R U . . .
H11L H 0.0845 0.2186 0.3214 0.078 Uiso 1 1 calc R U . . .
H11M H 0.0711 0.2919 0.3281 0.078 Uiso 1 1 calc R U . . .
N17 N 0.7407(5) 0.4018(4) 0.38802(18) 0.087(2) Uani 1 1 d . . . . .
O24 O 0.7532(3) -0.0765(2) 0.34352(11) 0.0554(12) Uani 1 1 d . U . . .
N18 N 0.7717(4) -0.1063(4) 0.39733(16) 0.095(3) Uani 1 1 d . U . . .
C118 C 0.7894(4) -0.1086(4) 0.36526(19) 0.0597(17) Uani 1 1 d . U . . .
H118 H 0.8311 -0.1357 0.3587 0.072 Uiso 1 1 calc R U . . .
C119 C 0.7158(10) -0.0598(9) 0.4059(3) 0.226(10) Uani 1 1 d . U . . .
H11N H 0.7442 -0.0234 0.4157 0.340 Uiso 1 1 calc R U . . .
H11O H 0.6794 -0.0770 0.4222 0.340 Uiso 1 1 calc R U . . .
H11P H 0.6849 -0.0466 0.3856 0.340 Uiso 1 1 calc R U . . .
C120 C 0.8159(9) -0.1454(9) 0.4201(3) 0.227(10) Uani 1 1 d . U . . .
H12A H 0.8468 -0.1759 0.4075 0.340 Uiso 1 1 calc R U . . .
H12B H 0.7790 -0.1679 0.4344 0.340 Uiso 1 1 calc R U . . .
H12C H 0.8524 -0.1196 0.4342 0.340 Uiso 1 1 calc R U . . .
O1 O 0.46367(19) 0.52166(15) 0.36264(7) 0.0241(7) Uani 1 1 d . U . . .
O2 O 0.48696(19) 0.48295(15) 0.31157(8) 0.0256(7) Uani 1 1 d . U . . .
O3 O 0.51959(19) 0.42340(15) 0.17961(8) 0.0258(7) Uani 1 1 d . U . . .
O4 O 0.5022(2) 0.41618(16) 0.12368(8) 0.0352(8) Uani 1 1 d . U . . .
O5 O 0.29749(19) 0.44035(16) 0.34897(7) 0.0257(7) Uani 1 1 d . U . . .
O6 O 0.31402(17) 0.42864(15) 0.29354(7) 0.0213(6) Uani 1 1 d . U . . .
O7 O 0.34355(19) 0.36935(17) 0.18904(8) 0.0298(8) Uani 1 1 d . U . . .
O8 O 0.35751(19) 0.32810(17) 0.13776(8) 0.0304(8) Uani 1 1 d . U . . .
O9 O 0.4593(2) 0.36965(17) 0.37435(8) 0.0343(8) Uani 1 1 d . U . . .
O10 O 0.47885(18) 0.34435(14) 0.32017(7) 0.0224(6) Uani 1 1 d . U . . .
O11 O 0.51183(17) 0.29357(14) 0.21017(7) 0.0201(6) Uani 1 1 d . U . . .
O12 O 0.53955(19) 0.27381(15) 0.15597(7) 0.0242(7) Uani 1 1 d . U . . .
O13 O 0.3686(2) 0.44645(16) 0.42091(8) 0.0289(7) Uani 1 1 d . U . . .
O14 O 0.2866(2) 0.52928(16) 0.41358(8) 0.0281(7) Uani 1 1 d . U . . .
O15 O 0.0872(2) 0.71420(16) 0.40845(8) 0.0308(8) Uani 1 1 d . U . . .
O16 O 0.0153(2) 0.80052(16) 0.41822(8) 0.0283(7) Uani 1 1 d . U . . .
O17 O 0.46086(17) 0.43165(11) 0.24650(7) 0.0215(6) Uani 1 1 d G U . . .
H17O H 0.5003 0.4556 0.2443 0.032 Uiso 1 1 d G U . . .
O18 O 0.38848(16) 0.32317(11) 0.25765(7) 0.0189(6) Uani 1 1 d G U . . .
H18O H 0.3390 0.3179 0.2548 0.028 Uiso 1 1 d G U . . .
H19O H 0.4170 0.2934 0.2647 0.028 Uiso 1 1 d G U . . .
O19 O 0.60997(18) 0.49256(14) 0.24167(8) 0.0226(6) Uani 1 1 d . U . . .
O20 O 0.45803(19) 0.21404(15) 0.27686(8) 0.0248(7) Uani 1 1 d . U . . .
O23 O 0.7548(4) 0.3185(3) 0.35419(19) 0.111(3) Uani 1 1 d . . . . .
O25 O 0.1378(2) 0.59153(17) 0.41907(8) 0.0329(8) Uani 1 1 d . . . . .
H25A H 0.1837 0.5794 0.4142 0.06(2) Uiso 1 1 d R . . . .
H25B H 0.1217 0.6222 0.4090 0.07(2) Uiso 1 1 d R . . . .
Zn1 Zn 0.39995(3) 0.44910(3) 0.37475(2) 0.01980(13) Uani 1 1 d . U . . .
Zn2 Zn 0.42714(3) 0.40677(3) 0.29005(2) 0.01655(12) Uani 1 1 d . U . . .
Zn3 Zn 0.45066(3) 0.37169(3) 0.21096(2) 0.01869(13) Uani 1 1 d . U . . .
Zn4 Zn 0.47094(4) 0.32805(3) 0.12754(2) 0.02328(14) Uani 1 1 d . U . . .
Co1 Co 0.27418(4) 0.14754(4) 0.18352(2) 0.02103(16) Uani 1 1 d . U . . .
O1A O 0.6272(8) 0.1931(6) 0.5008(3) 0.094(3) Uani 0.5 1 d D U P C 1
N1A N 0.6733(9) 0.2890(7) 0.5247(5) 0.109(4) Uani 0.5 1 d D U P C 1
C1A C 0.6248(14) 0.2444(14) 0.5160(12) 0.106(4) Uani 0.5 1 d D U P C 1
H1A H 0.5723 0.2530 0.5230 0.127 Uiso 0.5 1 calc R U P C 1
C2A C 0.7563(10) 0.2896(12) 0.5131(6) 0.136(5) Uani 0.5 1 d D U P C 1
H2A1 H 0.7636 0.2545 0.4975 0.204 Uiso 0.5 1 calc R U P C 1
H2A2 H 0.7940 0.2854 0.5324 0.204 Uiso 0.5 1 calc R U P C 1
H2A3 H 0.7662 0.3294 0.5015 0.204 Uiso 0.5 1 calc R U P C 1
C3A C 0.6524(13) 0.3398(9) 0.5479(5) 0.128(6) Uani 0.5 1 d D U P C 1
H3A1 H 0.6545 0.3803 0.5362 0.192 Uiso 0.5 1 calc R U P C 1
H3A2 H 0.6905 0.3401 0.5673 0.192 Uiso 0.5 1 calc R U P C 1
H3A3 H 0.5982 0.3328 0.5557 0.192 Uiso 0.5 1 calc R U P C 1
O1AA O 0.5696(9) 0.2263(10) 0.5204(4) 0.147(5) Uani 0.5 1 d D U P D 2
N1AA N 0.7040(9) 0.2709(8) 0.5128(5) 0.113(4) Uani 0.5 1 d D U P D 2
C1AA C 0.6375(14) 0.2413(15) 0.5124(12) 0.110(4) Uani 0.5 1 d D U P D 2
H1AA H 0.6453 0.2125 0.4946 0.131 Uiso 0.5 1 calc R U P D 2
C2AA C 0.7159(13) 0.3366(8) 0.5248(6) 0.135(5) Uani 0.5 1 d D U P D 2
H2A4 H 0.6640 0.3579 0.5226 0.203 Uiso 0.5 1 d R U P D 2
H2A5 H 0.7546 0.3585 0.5112 0.203 Uiso 0.5 1 d R U P D 2
H2A6 H 0.7348 0.3369 0.5484 0.203 Uiso 0.5 1 d R U P D 2
C3AA C 0.7707(11) 0.2451(11) 0.4938(6) 0.132(6) Uani 0.5 1 d D U P D 2
H3A4 H 0.7582 0.2024 0.4859 0.198 Uiso 0.5 1 d R U P D 2
H3A5 H 0.8189 0.2441 0.5086 0.198 Uiso 0.5 1 d R U P D 2
H3A6 H 0.7800 0.2723 0.4744 0.198 Uiso 0.5 1 d R U P D 2
O1C O 0.2452(4) 0.1515(3) 0.28660(14) 0.0480(15) Uani 0.69 1 d D U P E 1
N1C N 0.2069(3) 0.0579(3) 0.30893(16) 0.0466(15) Uani 0.69 1 d D U P E 1
C1C C 0.2206(4) 0.1182(3) 0.3098(2) 0.0418(18) Uani 0.69 1 d D U P E 1
H1C H 0.2107 0.1390 0.3303 0.050 Uiso 0.69 1 calc R U P E 1
C2C C 0.2209(7) 0.0209(5) 0.2782(2) 0.057(3) Uani 0.69 1 d D U P E 1
H2C1 H 0.2488 0.0471 0.2621 0.086 Uiso 0.69 1 calc R U P E 1
H2C2 H 0.1694 0.0072 0.2680 0.086 Uiso 0.69 1 calc R U P E 1
H2C3 H 0.2536 -0.0160 0.2841 0.086 Uiso 0.69 1 calc R U P E 1
C3C C 0.1780(6) 0.0248(5) 0.3385(2) 0.081(3) Uani 0.69 1 d D U P E 1
H3C1 H 0.2207 -0.0021 0.3481 0.122 Uiso 0.69 1 calc R U P E 1
H3C2 H 0.1316 -0.0010 0.3319 0.122 Uiso 0.69 1 calc R U P E 1
H3C3 H 0.1626 0.0557 0.3554 0.122 Uiso 0.69 1 calc R U P E 1
O1D O 0.2851(8) -0.0009(7) 0.2768(3) 0.054(3) Uiso 0.31 1 d D U P F 2
N1D N 0.1847(7) 0.0686(6) 0.2881(3) 0.042(3) Uiso 0.31 1 d D U P F 2
C1D C 0.2137(10) 0.0155(7) 0.2779(3) 0.053(4) Uiso 0.31 1 d D U P F 2
H1D H 0.1754 -0.0148 0.2703 0.064 Uiso 0.31 1 calc R U P F 2
C2D C 0.2384(11) 0.1195(9) 0.3004(6) 0.051(5) Uiso 0.31 1 d D U P F 2
H2D1 H 0.2941 0.1074 0.2973 0.076 Uiso 0.31 1 calc R U P F 2
H2D2 H 0.2303 0.1268 0.3244 0.076 Uiso 0.31 1 calc R U P F 2
H2D3 H 0.2263 0.1582 0.2878 0.076 Uiso 0.31 1 calc R U P F 2
C3D C 0.0985(8) 0.0803(10) 0.2876(5) 0.065(6) Uiso 0.31 1 d D U P F 2
H3D1 H 0.0850 0.1138 0.2714 0.098 Uiso 0.31 1 calc R U P F 2
H3D2 H 0.0830 0.0932 0.3101 0.098 Uiso 0.31 1 calc R U P F 2
H3D3 H 0.0698 0.0418 0.2810 0.098 Uiso 0.31 1 calc R U P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Co Co -2.3653 3.6143 '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 125.2(4) . .
O2 C1 C2 116.6(4) . .
O1 C1 C2 118.3(4) . .
N1 C2 C3 107.5(4) . .
N1 C2 C1 119.9(4) . .
C3 C2 C1 132.3(4) . .
C2 C3 C4 107.2(4) . .
C2 C3 C16 126.3(4) . .
C4 C3 C16 126.6(4) . .
C5 C4 C3 107.2(4) . .
C5 C4 C18 127.4(4) . .
C3 C4 C18 125.4(4) . .
N1 C5 C4 108.2(4) . .
N1 C5 C6 119.6(4) . .
C4 C5 C6 132.2(4) . .
N2 C6 C7 122.1(4) . .
N2 C6 C5 115.2(4) . .
C7 C6 C5 122.7(4) . .
C8 C7 C6 119.2(5) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C9 C8 C7 119.5(5) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 118.7(5) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
N2 C10 C9 122.0(4) . .
N2 C10 C11 115.2(4) . .
C9 C10 C11 122.6(4) . .
N3 C11 C12 108.0(4) . .
N3 C11 C10 119.0(4) . .
C12 C11 C10 132.9(4) . .
C11 C12 C13 107.1(4) . .
C11 C12 C20 126.8(5) . .
C13 C12 C20 125.9(5) . .
C14 C13 C12 107.2(4) . .
C14 C13 C22 128.8(18) . .
C12 C13 C22 124.0(18) . .
C14 C13 C22A 123(2) . .
C12 C13 C22A 129(2) . .
N3 C14 C13 107.8(4) . .
N3 C14 C15 119.7(4) . .
C13 C14 C15 132.3(5) . .
O3 C15 O4 123.9(4) . .
O3 C15 C14 117.7(4) . .
O4 C15 C14 118.4(4) . .
C3 C16 C17 112.6(4) . .
C3 C16 H16A 109.1 . .
C17 C16 H16A 109.1 . .
C3 C16 H16B 109.1 . .
C17 C16 H16B 109.1 . .
H16A C16 H16B 107.8 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C4 C18 C19 113.3(4) . .
C4 C18 H18A 108.9 . .
C19 C18 H18A 108.9 . .
C4 C18 H18B 108.9 . .
C19 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C12 C20 C21 113.8(5) . .
C12 C20 H20A 108.8 . .
C21 C20 H20A 108.8 . .
C12 C20 H20B 108.8 . .
C21 C20 H20B 108.8 . .
H20A C20 H20B 107.7 . .
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 . .
C13 C22 C23 111.9(13) . .
C13 C22 H22A 109.2 . .
C23 C22 H22A 109.2 . .
C13 C22 H22B 109.2 . .
C23 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 . .
C13 C22A C23A 111.0(19) . .
C13 C22A H22C 109.4 . .
C23A C22A H22C 109.4 . .
C13 C22A H22D 109.4 . .
C23A C22A H22D 109.4 . .
H22C C22A H22D 108.0 . .
C22A C23A H23D 109.5 . .
C22A C23A H23E 109.5 . .
H23D C23A H23E 109.5 . .
C22A C23A H23F 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
O5 C24 O6 125.8(4) . .
O5 C24 C25 118.2(4) . .
O6 C24 C25 116.0(4) . .
N4 C25 C26 107.9(4) . .
N4 C25 C24 120.2(4) . .
C26 C25 C24 131.8(4) . .
C25 C26 C27 106.7(4) . .
C25 C26 C39 125.1(4) . .
C27 C26 C39 128.1(4) . .
C28 C27 C26 107.3(4) . .
C28 C27 C41 127.3(5) . .
C26 C27 C41 125.3(4) . .
N4 C28 C27 107.1(4) . .
N4 C28 C29 118.0(4) . .
C27 C28 C29 134.9(4) . .
N5 C29 C30 121.1(4) . .
N5 C29 C28 113.2(4) . .
C30 C29 C28 125.6(4) . .
C31 C30 C29 118.3(5) . .
C31 C30 H30 120.9 . .
C29 C30 H30 120.9 . .
C32 C31 C30 120.9(5) . .
C32 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C31 C32 C33 118.1(5) . .
C31 C32 H32 121.0 . .
C33 C32 H32 121.0 . .
N5 C33 C32 121.9(5) . .
N5 C33 C34 112.8(4) . .
C32 C33 C34 125.3(4) . .
N6 C34 C35 107.2(4) . .
N6 C34 C33 117.5(4) . .
C35 C34 C33 135.3(4) . .
C34 C35 C36 107.3(4) . .
C34 C35 C43 127.8(5) . .
C36 C35 C43 124.9(5) . .
C37 C36 C35 107.0(4) . .
C37 C36 C45 125.4(5) . .
C35 C36 C45 127.6(5) . .
N6 C37 C36 107.5(4) . .
N6 C37 C38 120.2(4) . .
C36 C37 C38 132.3(4) . .
O8 C38 O7 125.9(4) . .
O8 C38 C37 117.8(4) . .
O7 C38 C37 116.2(4) . .
C26 C39 C40 113.9(4) . .
C26 C39 H39A 108.8 . .
C40 C39 H39A 108.8 . .
C26 C39 H39B 108.8 . .
C40 C39 H39B 108.8 . .
H39A C39 H39B 107.7 . .
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 . .
C27 C41 C42 113.0(5) . .
C27 C41 H41A 109.0 . .
C42 C41 H41A 109.0 . .
C27 C41 H41B 109.0 . .
C42 C41 H41B 109.0 . .
H41A C41 H41B 107.8 . .
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 111.6(7) . .
C44 C43 H43A 109.3 . .
C35 C43 H43A 109.3 . .
C44 C43 H43B 109.3 . .
C35 C43 H43B 109.3 . .
H43A C43 H43B 108.0 . .
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 . .
C46 C45 C36 112.5(7) . .
C46 C45 H45A 109.1 . .
C36 C45 H45A 109.1 . .
C46 C45 H45B 109.1 . .
C36 C45 H45B 109.1 . .
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 126.8(4) . .
O9 C47 C48 117.6(4) . .
O10 C47 C48 115.5(4) . .
N7 C48 C49 107.4(4) . .
N7 C48 C47 119.1(4) . .
C49 C48 C47 133.5(4) . .
C48 C49 C50 107.0(4) . .
C48 C49 C62 126.4(5) . .
C50 C49 C62 126.5(4) . .
C51 C50 C49 107.4(4) . .
C51 C50 C64 128.1(4) . .
C49 C50 C64 124.4(4) . .
N7 C51 C50 107.3(4) . .
N7 C51 C52 117.6(4) . .
C50 C51 C52 135.1(4) . .
N8 C52 C53 121.9(4) . .
N8 C52 C51 114.1(4) . .
C53 C52 C51 123.9(4) . .
C54 C53 C52 118.1(5) . .
C54 C53 H53 120.9 . .
C52 C53 H53 120.9 . .
C55 C54 C53 120.7(5) . .
C55 C54 H54 119.6 . .
C53 C54 H54 119.6 . .
C54 C55 C56 117.9(4) . .
C54 C55 H55 121.0 . .
C56 C55 H55 121.0 . .
N8 C56 C55 121.8(4) . .
N8 C56 C57 114.7(4) . .
C55 C56 C57 123.4(4) . .
N9 C57 C58 108.2(4) . .
N9 C57 C56 118.0(4) . .
C58 C57 C56 133.8(4) . .
C57 C58 C59 106.9(4) . .
C57 C58 C66 128.3(4) . .
C59 C58 C66 124.6(4) . .
C60 C59 C58 106.6(4) . .
C60 C59 C68 126.4(4) . .
C58 C59 C68 126.9(4) . .
N9 C60 C59 108.4(4) . .
N9 C60 C61 118.9(4) . .
C59 C60 C61 132.3(4) . .
O12 C61 O11 126.4(4) . .
O12 C61 C60 118.3(4) . .
O11 C61 C60 115.4(4) . .
C49 C62 C63 109.7(6) . .
C49 C62 H62A 109.7 . .
C63 C62 H62A 109.7 . .
C49 C62 H62B 109.7 . .
C63 C62 H62B 109.7 . .
H62A C62 H62B 108.2 . .
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 . .
C50 C64 C65 112.9(5) . .
C50 C64 H64A 109.0 . .
C65 C64 H64A 109.0 . .
C50 C64 H64B 109.0 . .
C65 C64 H64B 109.0 . .
H64A C64 H64B 107.8 . .
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 . .
C58 C66 C67 114.2(4) . .
C58 C66 H66A 108.7 . .
C67 C66 H66A 108.7 . .
C58 C66 H66B 108.7 . .
C67 C66 H66B 108.7 . .
H66A C66 H66B 107.6 . .
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 . .
C59 C68 C69 112.6(4) . .
C59 C68 H68A 109.1 . .
C69 C68 H68A 109.1 . .
C59 C68 H68B 109.1 . .
C69 C68 H68B 109.1 . .
H68A C68 H68B 107.8 . .
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 125.3(4) . .
O14 C70 C71 119.4(4) . .
O13 C70 C71 115.4(4) . .
N10 C71 C72 108.0(4) . .
N10 C71 C70 119.8(4) . .
C72 C71 C70 132.2(4) . .
C71 C72 C73 107.1(4) . .
C71 C72 C85A 128.3(14) . .
C73 C72 C85A 124.2(14) . .
C71 C72 C85 126.3(7) . .
C73 C72 C85 125.6(7) . .
C74 C73 C72 106.9(4) . .
C74 C73 C87 127.5(4) . .
C72 C73 C87 125.5(4) . .
N10 C74 C73 108.3(4) . .
N10 C74 C75 117.6(4) . .
C73 C74 C75 134.0(4) . .
N11 C75 C76 122.3(4) . .
N11 C75 C74 114.6(4) . .
C76 C75 C74 123.1(5) . .
C77 C76 C75 118.4(5) . .
C77 C76 H76 120.8 . .
C75 C76 H76 120.8 . .
C76 C77 C78 119.9(4) . .
C76 C77 H77 120.0 . .
C78 C77 H77 120.0 . .
C77 C78 C79 118.4(4) . .
C77 C78 H78 120.8 . .
C79 C78 H78 120.8 . .
N11 C79 C78 122.3(4) . .
N11 C79 C80 114.4(4) . .
C78 C79 C80 123.2(4) . .
N12 C80 C81 107.6(4) . .
N12 C80 C79 118.3(4) . .
C81 C80 C79 134.0(4) . .
C80 C81 C82 107.7(4) . .
C80 C81 C89 127.5(5) . .
C82 C81 C89 124.7(5) . .
C83 C82 C81 106.7(4) . .
C83 C82 C91 126.9(5) . .
C81 C82 C91 126.2(4) . .
N12 C83 C82 107.8(4) . .
N12 C83 C84 120.4(4) . .
C82 C83 C84 131.7(4) . .
O15 C84 O16 124.4(4) . .
O15 C84 C83 120.3(4) . .
O16 C84 C83 115.3(4) . .
C86 C85 C72 114.7(10) . .
C86 C85 H85A 108.6 . .
C72 C85 H85A 108.6 . .
C86 C85 H85B 108.6 . .
C72 C85 H85B 108.6 . .
H85A C85 H85B 107.6 . .
C85 C86 H86A 109.5 . .
C85 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C85 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C72 C85A C86A 122.2(17) . .
C72 C85A H85C 106.8 . .
C86A C85A H85C 106.8 . .
C72 C85A H85D 106.8 . .
C86A C85A H85D 106.8 . .
H85C C85A H85D 106.6 . .
C85A C86A H86D 109.5 . .
C85A C86A H86E 109.5 . .
H86D C86A H86E 109.5 . .
C85A C86A H86F 109.5 . .
H86D C86A H86F 109.5 . .
H86E C86A H86F 109.5 . .
C73 C87 C88 114.2(5) . .
C73 C87 H87A 108.7 . .
C88 C87 H87A 108.7 . .
C73 C87 H87B 108.7 . .
C88 C87 H87B 108.7 . .
H87A C87 H87B 107.6 . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C81 C89 C90 112.1(5) . .
C81 C89 H89A 109.2 . .
C90 C89 H89A 109.2 . .
C81 C89 H89B 109.2 . .
C90 C89 H89B 109.2 . .
H89A C89 H89B 107.9 . .
C89 C90 H90A 109.5 . .
C89 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C89 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C82 C91 C92 112.3(5) . .
C82 C91 H91A 109.1 . .
C92 C91 H91A 109.1 . .
C82 C91 H91B 109.1 . .
C92 C91 H91B 109.1 . .
H91A C91 H91B 107.9 . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C97 C93 C94 107.6(4) . .
C97 C93 Co1 69.7(3) . .
C94 C93 Co1 69.2(3) . .
C97 C93 H93 126.2 . .
C94 C93 H93 126.2 . .
Co1 C93 H93 126.4 . .
C95 C94 C93 108.0(4) . .
C95 C94 Co1 70.2(3) . .
C93 C94 Co1 69.5(3) . .
C95 C94 H94 126.0 . .
C93 C94 H94 126.0 . .
Co1 C94 H94 125.9 . .
C96 C95 C94 107.9(5) . .
C96 C95 Co1 69.5(3) . .
C94 C95 Co1 68.8(3) . .
C96 C95 H95 126.0 . .
C94 C95 H95 126.0 . .
Co1 C95 H95 127.2 . .
C97 C96 C95 108.2(4) . .
C97 C96 Co1 69.5(3) . .
C95 C96 Co1 69.8(3) . .
C97 C96 H96 125.9 . .
C95 C96 H96 125.9 . .
Co1 C96 H96 126.3 . .
C96 C97 C93 108.3(4) . .
C96 C97 Co1 69.7(3) . .
C93 C97 Co1 69.2(3) . .
C96 C97 H97 125.9 . .
C93 C97 H97 125.9 . .
Co1 C97 H97 126.8 . .
C99 C98 C102 108.5(5) . .
C99 C98 Co1 69.8(3) . .
C102 C98 Co1 69.5(3) . .
C99 C98 H98 125.8 . .
C102 C98 H98 125.8 . .
Co1 C98 H98 126.5 . .
C98 C99 C100 107.9(4) . .
C98 C99 Co1 69.5(3) . .
C100 C99 Co1 69.6(3) . .
C98 C99 H99 126.0 . .
C100 C99 H99 126.0 . .
Co1 C99 H99 126.4 . .
C99 C100 C101 108.3(4) . .
C99 C100 Co1 69.4(3) . .
C101 C100 Co1 69.7(3) . .
C99 C100 H100 125.8 . .
C101 C100 H100 125.8 . .
Co1 C100 H100 126.6 . .
C100 C101 C102 107.2(4) . .
C100 C101 Co1 69.3(3) . .
C102 C101 Co1 69.1(3) . .
C100 C101 H101 126.4 . .
C102 C101 H101 126.4 . .
Co1 C101 H101 126.8 . .
C98 C102 C101 108.1(5) . .
C98 C102 Co1 69.5(3) . .
C101 C102 Co1 69.8(3) . .
C98 C102 H102 126.0 . .
C101 C102 H102 126.0 . .
Co1 C102 H102 126.3 . .
O19 C103 N13 125.3(4) . .
O19 C103 H103 117.3 . .
N13 C103 H103 117.3 . .
N13 C104 H10A 109.5 . .
N13 C104 H10B 109.5 . .
H10A C104 H10B 109.5 . .
N13 C104 H10C 109.5 . .
H10A C104 H10C 109.5 . .
H10B C104 H10C 109.5 . .
N13 C105 H10D 109.5 . .
N13 C105 H10E 109.5 . .
H10D C105 H10E 109.5 . .
N13 C105 H10F 109.5 . .
H10D C105 H10F 109.5 . .
H10E C105 H10F 109.5 . .
O20 C106 N14 125.1(5) . .
O20 C106 H106 117.5 . .
N14 C106 H106 117.5 . .
N14 C107 H10G 109.5 . .
N14 C107 H10H 109.5 . .
H10G C107 H10H 109.5 . .
N14 C107 H10I 109.5 . .
H10G C107 H10I 109.5 . .
H10H C107 H10I 109.5 . .
N14 C108 H10J 109.5 . .
N14 C108 H10K 109.5 . .
H10J C108 H10K 109.5 . .
N14 C108 H10L 109.5 . .
H10J C108 H10L 109.5 . .
H10K C108 H10L 109.5 . .
O23 C115 N17 129.1(10) . .
O23 C115 H115 115.5 . .
N17 C115 H115 115.5 . .
N17 C116 H11A 109.5 . .
N17 C116 H11B 109.5 . .
H11A C116 H11B 109.5 . .
N17 C116 H11C 109.5 . .
H11A C116 H11C 109.5 . .
H11B C116 H11C 109.5 . .
N17 C117 H11D 109.5 . .
N17 C117 H11E 109.5 . .
H11D C117 H11E 109.5 . .
N17 C117 H11F 109.5 . .
H11D C117 H11F 109.5 . .
H11E C117 H11F 109.5 . .
C5 N1 C2 110.0(4) . .
C5 N1 H1N 125.0 . .
C2 N1 H1N 125.0 . .
C6 N2 C10 118.4(4) . .
C11 N3 C14 109.8(4) . .
C11 N3 H3N 125.1 . .
C14 N3 H3N 125.1 . .
C25 N4 C28 110.9(4) . .
C25 N4 H4N 124.5 . .
C28 N4 H4N 124.5 . .
C33 N5 C29 119.8(4) . .
C34 N6 C37 111.1(4) . .
C34 N6 H6N 124.5 . .
C37 N6 H6N 124.5 . .
C51 N7 C48 110.9(4) . .
C51 N7 H7N 124.5 . .
C48 N7 H7N 124.5 . .
C56 N8 C52 119.4(4) . .
C57 N9 C60 109.8(4) . .
C57 N9 H9N 125.1 . .
C60 N9 H9N 125.1 . .
C71 N10 C74 109.7(4) . .
C71 N10 H10N 125.2 . .
C74 N10 H10N 125.2 . .
C75 N11 C79 118.7(4) . .
C83 N12 C80 110.1(4) . .
C83 N12 H12N 124.9 . .
C80 N12 H12N 124.9 . .
C103 N13 C105 120.8(4) . .
C103 N13 C104 122.2(4) . .
C105 N13 C104 117.0(4) . .
C106 N14 C108 121.1(5) . .
C106 N14 C107 121.6(5) . .
C108 N14 C107 117.3(5) . .
C112 N16 C114 121.9(5) . .
C112 N16 C113 121.1(4) . .
C114 N16 C113 117.1(4) . .
O22 C112 N16 125.5(5) . .
O22 C112 H112 117.2 . .
N16 C112 H112 117.2 . .
N16 C113 H11H 109.5 . .
N16 C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
N16 C113 H11J 109.5 . .
H11H C113 H11J 109.5 . .
H11I C113 H11J 109.5 . .
N16 C114 H11K 109.5 . .
N16 C114 H11L 109.5 . .
H11K C114 H11L 109.5 . .
N16 C114 H11M 109.5 . .
H11K C114 H11M 109.5 . .
H11L C114 H11M 109.5 . .
C115 N17 C117 122.2(11) . .
C115 N17 C116 118.0(10) . .
C117 N17 C116 119.8(10) . .
C118 N18 C119 115.8(9) . .
C118 N18 C120 117.7(9) . .
C119 N18 C120 126.2(10) . .
O24 C118 N18 122.0(7) . .
O24 C118 H118 119.0 . .
N18 C118 H118 119.0 . .
N18 C119 H11N 109.5 . .
N18 C119 H11O 109.5 . .
H11N C119 H11O 109.5 . .
N18 C119 H11P 109.5 . .
H11N C119 H11P 109.5 . .
H11O C119 H11P 109.5 . .
N18 C120 H12A 109.5 . .
N18 C120 H12B 109.5 . .
H12A C120 H12B 109.5 . .
N18 C120 H12C 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
C1 O1 Zn1 119.7(3) . .
C1 O2 Zn2 148.3(3) . .
C15 O3 Zn3 141.9(3) . .
C15 O4 Zn4 118.5(3) . .
C24 O5 Zn1 139.7(3) . .
C24 O6 Zn2 130.9(3) . .
C38 O7 Zn3 133.6(3) . .
C38 O8 Zn4 134.8(3) . .
C47 O9 Zn1 134.2(3) . .
C47 O10 Zn2 136.6(3) . .
C61 O11 Zn3 133.8(3) . .
C61 O12 Zn4 134.5(3) . .
C70 O13 Zn1 118.5(3) . .
C84 O16 Zn4 117.3(3) . 2
Zn3 O17 Zn2 117.72(11) . .
Zn3 O17 H17O 111.9 . .
Zn2 O17 H17O 121.5 . .
Zn2 O18 Zn3 88.93(7) . .
Zn2 O18 H18O 115.8 . .
Zn3 O18 H18O 114.2 . .
Zn2 O18 H19O 104.8 . .
Zn3 O18 H19O 109.1 . .
H18O O18 H19O 119.5 . .
H25A O25 H25B 114.9 . .
O13 Zn1 O1 115.53(14) . .
O13 Zn1 O9 98.02(14) . .
O1 Zn1 O9 113.49(15) . .
O13 Zn1 O5 103.26(13) . .
O1 Zn1 O5 114.76(13) . .
O9 Zn1 O5 110.15(15) . .
O17 Zn2 O6 108.56(13) . .
O17 Zn2 O10 126.82(13) . .
O6 Zn2 O10 121.30(13) . .
O17 Zn2 O2 90.21(11) . .
O6 Zn2 O2 103.70(13) . .
O10 Zn2 O2 94.73(13) . .
O17 Zn2 O18 77.88(7) . .
O6 Zn2 O18 88.43(12) . .
O10 Zn2 O18 85.77(11) . .
O2 Zn2 O18 165.29(11) . .
O17 Zn3 O11 123.35(13) . .
O17 Zn3 O7 113.57(14) . .
O11 Zn3 O7 116.17(14) . .
O17 Zn3 O3 93.29(11) . .
O11 Zn3 O3 97.97(13) . .
O7 Zn3 O3 105.54(14) . .
O17 Zn3 O18 75.01(7) . .
O11 Zn3 O18 83.71(11) . .
O7 Zn3 O18 85.26(12) . .
O3 Zn3 O18 166.70(11) . .
O16 Zn4 O4 100.00(14) 2_545 .
O16 Zn4 O12 106.10(14) 2_545 .
O4 Zn4 O12 117.33(14) . .
O16 Zn4 O8 110.40(14) 2_545 .
O4 Zn4 O8 106.29(16) . .
O12 Zn4 O8 115.55(14) . .
C94 Co1 C93 41.3(2) . .
C94 Co1 C102 158.8(2) . .
C93 Co1 C102 122.7(2) . .
C94 Co1 C98 121.5(2) . .
C93 Co1 C98 105.6(2) . .
C102 Co1 C98 40.9(2) . .
C94 Co1 C97 69.08(19) . .
C93 Co1 C97 41.06(19) . .
C102 Co1 C97 107.9(2) . .
C98 Co1 C97 121.8(2) . .
C94 Co1 C99 105.2(2) . .
C93 Co1 C99 119.9(2) . .
C102 Co1 C99 68.9(2) . .
C98 Co1 C99 40.7(2) . .
C97 Co1 C99 156.7(2) . .
C94 Co1 C96 69.0(2) . .
C93 Co1 C96 69.0(2) . .
C102 Co1 C96 123.3(2) . .
C98 Co1 C96 158.6(2) . .
C97 Co1 C96 40.76(19) . .
C99 Co1 C96 160.1(2) . .
C94 Co1 C100 120.7(2) . .
C93 Co1 C100 156.33(19) . .
C102 Co1 C100 68.9(2) . .
C98 Co1 C100 68.7(2) . .
C97 Co1 C100 161.33(19) . .
C99 Co1 C100 40.95(19) . .
C96 Co1 C100 124.5(2) . .
C94 Co1 C95 41.0(2) . .
C93 Co1 C95 69.1(2) . .
C102 Co1 C95 159.2(2) . .
C98 Co1 C95 158.6(2) . .
C97 Co1 C95 68.6(2) . .
C99 Co1 C95 122.6(2) . .
C96 Co1 C95 40.74(19) . .
C100 Co1 C95 107.4(2) . .
C94 Co1 C101 157.6(2) . .
C93 Co1 C101 160.4(2) . .
C102 Co1 C101 41.1(2) . .
C98 Co1 C101 69.0(2) . .
C97 Co1 C101 124.6(2) . .
C99 Co1 C101 69.1(2) . .
C96 Co1 C101 108.7(2) . .
C100 Co1 C101 40.99(19) . .
C95 Co1 C101 122.7(2) . .
C1A N1A C3A 123.2(11) . .
C1A N1A C2A 120.6(11) . .
C3A N1A C2A 116.1(10) . .
O1A C1A N1A 138.0(16) . .
O1A C1A H1A 111.0 . .
N1A C1A H1A 111.0 . .
N1A C2A H2A1 109.5 . .
N1A C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
N1A C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
N1A C3A H3A1 109.5 . .
N1A C3A H3A2 109.5 . .
H3A1 C3A H3A2 109.5 . .
N1A C3A H3A3 109.5 . .
H3A1 C3A H3A3 109.5 . .
H3A2 C3A H3A3 109.5 . .
C1AA N1AA C3AA 118.9(12) . .
C1AA N1AA C2AA 124.9(12) . .
C3AA N1AA C2AA 114.8(10) . .
O1AA C1AA N1AA 159(2) . .
O1AA C1AA H1AA 100.5 . .
N1AA C1AA H1AA 100.5 . .
N1AA C2AA H2A4 107.4 . .
N1AA C2AA H2A5 110.6 . .
H2A4 C2AA H2A5 109.5 . .
N1AA C2AA H2A6 110.4 . .
H2A4 C2AA H2A6 109.5 . .
H2A5 C2AA H2A6 109.5 . .
N1AA C3AA H3A4 110.6 . .
N1AA C3AA H3A5 108.4 . .
H3A4 C3AA H3A5 109.5 . .
N1AA C3AA H3A6 109.3 . .
H3A4 C3AA H3A6 109.5 . .
H3A5 C3AA H3A6 109.5 . .
C1C N1C C3C 120.9(7) . .
C1C N1C C2C 120.7(7) . .
C3C N1C C2C 118.5(7) . .
O1C C1C N1C 127.2(8) . .
O1C C1C H1C 116.4 . .
N1C C1C H1C 116.4 . .
N1C C2C H2C1 109.5 . .
N1C C2C H2C2 109.5 . .
H2C1 C2C H2C2 109.5 . .
N1C C2C H2C3 109.5 . .
H2C1 C2C H2C3 109.5 . .
H2C2 C2C H2C3 109.5 . .
N1C C3C H3C1 109.5 . .
N1C C3C H3C2 109.5 . .
H3C1 C3C H3C2 109.5 . .
N1C C3C H3C3 109.5 . .
H3C1 C3C H3C3 109.5 . .
H3C2 C3C H3C3 109.5 . .
C1D N1D C3D 121.6(11) . .
C1D N1D C2D 120.7(10) . .
C3D N1D C2D 117.7(10) . .
O1D C1D N1D 128.6(14) . .
O1D C1D H1D 115.7 . .
N1D C1D H1D 115.7 . .
N1D C2D H2D1 109.5 . .
N1D C2D H2D2 109.5 . .
H2D1 C2D H2D2 109.5 . .
N1D C2D H2D3 109.5 . .
H2D1 C2D H2D3 109.5 . .
H2D2 C2D H2D3 109.5 . .
N1D C3D H3D1 109.5 . .
N1D C3D H3D2 109.5 . .
H3D1 C3D H3D2 109.5 . .
N1D C3D H3D3 109.5 . .
H3D1 C3D H3D3 109.5 . .
H3D2 C3D H3D3 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 1.258(5) .
C1 O1 1.268(5) .
C1 C2 1.462(6) .
C2 N1 1.377(5) .
C2 C3 1.399(6) .
C3 C4 1.421(6) .
C3 C16 1.505(6) .
C4 C5 1.393(6) .
C4 C18 1.510(6) .
C5 N1 1.364(5) .
C5 C6 1.470(6) .
C6 N2 1.342(6) .
C6 C7 1.390(6) .
C7 C8 1.386(7) .
C7 H7 0.9500 .
C8 C9 1.379(7) .
C8 H8 0.9500 .
C9 C10 1.392(6) .
C9 H9 0.9500 .
C10 N2 1.366(6) .
C10 C11 1.465(7) .
C11 N3 1.362(6) .
C11 C12 1.394(7) .
C12 C13 1.417(7) .
C12 C20 1.506(7) .
C13 C14 1.390(7) .
C13 C22 1.51(3) .
C13 C22A 1.52(3) .
C14 N3 1.373(6) .
C14 C15 1.459(6) .
C15 O3 1.260(5) .
C15 O4 1.278(5) .
C16 C17 1.527(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.517(6) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.515(9) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.528(16) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C22A C23A 1.525(15) .
C22A H22C 0.9900 .
C22A H22D 0.9900 .
C23A H23D 0.9800 .
C23A H23E 0.9800 .
C23A H23F 0.9800 .
C24 O5 1.259(5) .
C24 O6 1.268(5) .
C24 C25 1.463(6) .
C25 N4 1.359(6) .
C25 C26 1.395(6) .
C26 C27 1.422(7) .
C26 C39 1.492(6) .
C27 C28 1.401(6) .
C27 C41 1.507(6) .
C28 N4 1.361(6) .
C28 C29 1.462(6) .
C29 N5 1.352(6) .
C29 C30 1.404(6) .
C30 C31 1.384(7) .
C30 H30 0.9500 .
C31 C32 1.382(7) .
C31 H31 0.9500 .
C32 C33 1.394(6) .
C32 H32 0.9500 .
C33 N5 1.350(6) .
C33 C34 1.473(7) .
C34 N6 1.357(6) .
C34 C35 1.391(7) .
C35 C36 1.418(8) .
C35 C43 1.506(7) .
C36 C37 1.388(6) .
C36 C45 1.512(7) .
C37 N6 1.358(6) .
C37 C38 1.464(6) .
C38 O8 1.252(5) .
C38 O7 1.266(5) .
C39 C40 1.510(7) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.526(8) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.499(11) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.492(12) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 O9 1.261(5) .
C47 O10 1.266(5) .
C47 C48 1.463(6) .
C48 N7 1.364(6) .
C48 C49 1.395(6) .
C49 C50 1.412(7) .
C49 C62 1.508(7) .
C50 C51 1.399(6) .
C50 C64 1.518(6) .
C51 N7 1.352(5) .
C51 C52 1.468(6) .
C52 N8 1.349(6) .
C52 C53 1.396(6) .
C53 C54 1.381(7) .
C53 H53 0.9500 .
C54 C55 1.380(7) .
C54 H54 0.9500 .
C55 C56 1.407(6) .
C55 H55 0.9500 .
C56 N8 1.341(6) .
C56 C57 1.476(6) .
C57 N9 1.354(6) .
C57 C58 1.401(6) .
C58 C59 1.421(7) .
C58 C66 1.507(6) .
C59 C60 1.392(6) .
C59 C68 1.497(6) .
C60 N9 1.367(5) .
C60 C61 1.471(6) .
C61 O12 1.261(5) .
C61 O11 1.277(5) .
C62 C63 1.571(12) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 C65 1.533(9) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C67 1.528(6) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 C69 1.536(7) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 O14 1.246(6) .
C70 O13 1.281(6) .
C70 C71 1.483(6) .
C71 N10 1.367(6) .
C71 C72 1.391(7) .
C72 C73 1.426(6) .
C72 C85A 1.45(2) .
C72 C85 1.540(13) .
C73 C74 1.385(7) .
C73 C87 1.508(6) .
C74 N10 1.370(5) .
C74 C75 1.469(6) .
C75 N11 1.340(6) .
C75 C76 1.401(6) .
C76 C77 1.379(7) .
C76 H76 0.9500 .
C77 C78 1.383(7) .
C77 H77 0.9500 .
C78 C79 1.397(6) .
C78 H78 0.9500 .
C79 N11 1.346(6) .
C79 C80 1.473(6) .
C80 N12 1.369(5) .
C80 C81 1.384(7) .
C81 C82 1.417(7) .
C81 C89 1.512(6) .
C82 C83 1.398(6) .
C82 C91 1.496(7) .
C83 N12 1.364(6) .
C83 C84 1.473(6) .
C84 O15 1.249(6) .
C84 O16 1.280(6) .
C85 C86 1.507(9) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C85A C86A 1.500(10) .
C85A H85C 0.9900 .
C85A H85D 0.9900 .
C86A H86D 0.9800 .
C86A H86E 0.9800 .
C86A H86F 0.9800 .
C87 C88 1.526(8) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 C90 1.527(9) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 C92 1.550(9) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 C97 1.421(7) .
C93 C94 1.424(7) .
C93 Co1 2.022(4) .
C93 H93 0.9500 .
C94 C95 1.420(7) .
C94 Co1 2.018(5) .
C94 H94 0.9500 .
C95 C96 1.415(7) .
C95 Co1 2.035(5) .
C95 H95 0.9500 .
C96 C97 1.414(7) .
C96 Co1 2.031(5) .
C96 H96 0.9500 .
C97 Co1 2.029(5) .
C97 H97 0.9500 .
C98 C99 1.410(7) .
C98 C102 1.417(8) .
C98 Co1 2.027(5) .
C98 H98 0.9500 .
C99 C100 1.421(7) .
C99 Co1 2.030(5) .
C99 H99 0.9500 .
C100 C101 1.425(7) .
C100 Co1 2.032(5) .
C100 H100 0.9500 .
C101 C102 1.428(7) .
C101 Co1 2.037(5) .
C101 H101 0.9500 .
C102 Co1 2.027(5) .
C102 H102 0.9500 .
C103 O19 1.243(5) .
C103 N13 1.331(6) .
C103 H103 0.9500 .
C104 N13 1.455(6) .
C104 H10A 0.9800 .
C104 H10B 0.9800 .
C104 H10C 0.9800 .
C105 N13 1.451(6) .
C105 H10D 0.9800 .
C105 H10E 0.9800 .
C105 H10F 0.9800 .
C106 O20 1.236(6) .
C106 N14 1.336(6) .
C106 H106 0.9500 .
C107 N14 1.450(7) .
C107 H10G 0.9800 .
C107 H10H 0.9800 .
C107 H10I 0.9800 .
C108 N14 1.450(8) .
C108 H10J 0.9800 .
C108 H10K 0.9800 .
C108 H10L 0.9800 .
C115 O23 1.201(10) .
C115 N17 1.285(10) .
C115 H115 0.9500 .
C116 N17 1.460(14) .
C116 H11A 0.9800 .
C116 H11B 0.9800 .
C116 H11C 0.9800 .
C117 N17 1.416(16) .
C117 H11D 0.9800 .
C117 H11E 0.9800 .
C117 H11F 0.9800 .
N1 H1N 0.8800 .
N3 H3N 0.8800 .
N4 H4N 0.8800 .
N6 H6N 0.8800 .
N7 H7N 0.8800 .
N9 H9N 0.8800 .
N10 H10N 0.8800 .
N12 H12N 0.8800 .
O22 C112 1.248(6) .
N16 C112 1.304(6) .
N16 C114 1.455(6) .
N16 C113 1.469(6) .
C112 H112 0.9500 .
C113 H11H 0.9800 .
C113 H11I 0.9800 .
C113 H11J 0.9800 .
C114 H11K 0.9800 .
C114 H11L 0.9800 .
C114 H11M 0.9800 .
O24 C118 1.241(8) .
N18 C118 1.323(9) .
N18 C119 1.413(13) .
N18 C120 1.416(12) .
C118 H118 0.9500 .
C119 H11N 0.9800 .
C119 H11O 0.9800 .
C119 H11P 0.9800 .
C120 H12A 0.9800 .
C120 H12B 0.9800 .
C120 H12C 0.9800 .
O1 Zn1 1.947(3) .
O2 Zn2 2.071(3) .
O3 Zn3 2.053(3) .
O4 Zn4 1.954(4) .
O5 Zn1 1.971(3) .
O6 Zn2 1.958(3) .
O7 Zn3 1.961(3) .
O8 Zn4 1.956(3) .
O9 Zn1 1.960(3) .
O10 Zn2 1.966(3) .
O11 Zn3 1.952(3) .
O12 Zn4 1.956(3) .
O13 Zn1 1.932(3) .
O16 Zn4 1.937(3) 2
O17 Zn3 1.907(3) .
O17 Zn2 1.920(3) .
O17 H17O 0.8411 .
O18 Zn2 2.275(3) .
O18 Zn3 2.400(2) .
O18 H18O 0.8386 .
O18 H19O 0.8341 .
O25 H25A 0.8408 .
O25 H25B 0.8068 .
Zn4 O16 1.936(3) 2_545
O1A C1A 1.250(10) .
N1A C1A 1.288(9) .
N1A C3A 1.471(9) .
N1A C2A 1.481(9) .
C1A H1A 0.9500 .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
C3A H3A1 0.9800 .
C3A H3A2 0.9800 .
C3A H3A3 0.9800 .
O1AA C1AA 1.232(10) .
N1AA C1AA 1.278(8) .
N1AA C3AA 1.481(10) .
N1AA C2AA 1.487(9) .
C1AA H1AA 0.9500 .
C2AA H2A4 0.9800 .
C2AA H2A5 0.9800 .
C2AA H2A6 0.9800 .
C3AA H3A4 0.9800 .
C3AA H3A5 0.9800 .
C3AA H3A6 0.9800 .
O1C C1C 1.247(8) .
N1C C1C 1.302(8) .
N1C C3C 1.471(8) .
N1C C2C 1.482(8) .
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 .
O1D C1D 1.247(10) .
N1D C1D 1.299(9) .
N1D C3D 1.462(9) .
N1D C2D 1.480(9) .
C1D H1D 0.9500 .
C2D H2D1 0.9800 .
C2D H2D2 0.9800 .
C2D H2D3 0.9800 .
C3D H3D1 0.9800 .
C3D H3D2 0.9800 .
C3D H3D3 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C103 H103 O24 0.95 2.56 3.434(7) 153.9 2_655
C105 H10D O24 0.98 2.41 3.351(7) 162.0 2_655
N1 H1N O19 0.88 2.35 3.146(5) 150.8 .
N3 H3N O19 0.88 2.13 2.968(5) 159.8 .
N4 H4N O1D 0.88 2.30 2.914(14) 126.5 2
N6 H6N O1D 0.88 2.58 3.140(14) 122.6 2
N7 H7N O20 0.88 2.61 3.160(5) 121.8 .
N9 H9N O20 0.88 2.35 3.108(5) 144.0 .
N10 H10N O25 0.88 2.26 3.114(5) 162.4 .
N12 H12N O25 0.88 2.21 3.066(5) 164.0 .
O17 H17O O19 0.84 2.00 2.823(4) 165.3 .
O18 H18O O22 0.84 1.84 2.679(4) 174.3 .
O18 H19O O20 0.83 1.88 2.693(4) 165.1 .
O25 H25A O14 0.84 2.02 2.835(5) 161.6 .
O25 H25B O15 0.81 2.04 2.769(5) 150.4 .
C1D H1D O17 0.95 2.61 3.523(18) 161.5 2_545
C2D H2D1 N14 0.98 2.60 3.465(19) 147.8 .
C3D H3D3 O17 0.98 2.63 3.57(2) 160.4 2_545
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 3.9(6) .
O1 C1 C2 N1 -175.1(4) .
O2 C1 C2 C3 176.5(4) .
O1 C1 C2 C3 -2.6(7) .
N1 C2 C3 C4 -0.4(5) .
C1 C2 C3 C4 -173.6(4) .
N1 C2 C3 C16 -179.6(4) .
C1 C2 C3 C16 7.2(8) .
C2 C3 C4 C5 -0.2(5) .
C16 C3 C4 C5 178.9(4) .
C2 C3 C4 C18 177.6(4) .
C16 C3 C4 C18 -3.2(7) .
C3 C4 C5 N1 0.8(5) .
C18 C4 C5 N1 -177.0(4) .
C3 C4 C5 C6 -178.0(5) .
C18 C4 C5 C6 4.2(8) .
N1 C5 C6 N2 23.5(6) .
C4 C5 C6 N2 -157.9(5) .
N1 C5 C6 C7 -155.5(4) .
C4 C5 C6 C7 23.1(8) .
N2 C6 C7 C8 2.9(7) .
C5 C6 C7 C8 -178.1(4) .
C6 C7 C8 C9 -1.8(7) .
C7 C8 C9 C10 -0.7(8) .
C8 C9 C10 N2 2.4(7) .
C8 C9 C10 C11 -174.0(5) .
N2 C10 C11 N3 -26.6(7) .
C9 C10 C11 N3 150.0(5) .
N2 C10 C11 C12 155.1(6) .
C9 C10 C11 C12 -28.3(9) .
N3 C11 C12 C13 -1.1(6) .
C10 C11 C12 C13 177.4(6) .
N3 C11 C12 C20 174.4(5) .
C10 C11 C12 C20 -7.1(10) .
C11 C12 C13 C14 0.4(6) .
C20 C12 C13 C14 -175.1(6) .
C11 C12 C13 C22 179.9(6) .
C20 C12 C13 C22 4.4(10) .
C11 C12 C13 C22A 178.3(10) .
C20 C12 C13 C22A 2.8(13) .
C12 C13 C14 N3 0.4(6) .
C22 C13 C14 N3 -179.0(6) .
C22A C13 C14 N3 -177.6(9) .
C12 C13 C14 C15 175.5(6) .
C22 C13 C14 C15 -3.9(10) .
C22A C13 C14 C15 -2.5(12) .
N3 C14 C15 O3 0.1(7) .
C13 C14 C15 O3 -174.5(5) .
N3 C14 C15 O4 179.8(5) .
C13 C14 C15 O4 5.3(9) .
C2 C3 C16 C17 78.4(6) .
C4 C3 C16 C17 -100.7(6) .
C5 C4 C18 C19 -100.3(5) .
C3 C4 C18 C19 82.2(6) .
C11 C12 C20 C21 103.1(7) .
C13 C12 C20 C21 -82.2(8) .
C14 C13 C22 C23 83(3) .
C12 C13 C22 C23 -96(3) .
C14 C13 C22A C23A -84(3) .
C12 C13 C22A C23A 98(3) .
O5 C24 C25 N4 179.9(4) .
O6 C24 C25 N4 0.8(6) .
O5 C24 C25 C26 2.5(7) .
O6 C24 C25 C26 -176.6(5) .
N4 C25 C26 C27 0.0(5) .
C24 C25 C26 C27 177.7(5) .
N4 C25 C26 C39 178.4(4) .
C24 C25 C26 C39 -3.9(8) .
C25 C26 C27 C28 0.0(5) .
C39 C26 C27 C28 -178.4(5) .
C25 C26 C27 C41 -179.9(5) .
C39 C26 C27 C41 1.7(8) .
C26 C27 C28 N4 0.1(5) .
C41 C27 C28 N4 180.0(5) .
C26 C27 C28 C29 179.6(5) .
C41 C27 C28 C29 -0.5(9) .
N4 C28 C29 N5 6.7(6) .
C27 C28 C29 N5 -172.8(5) .
N4 C28 C29 C30 -172.8(5) .
C27 C28 C29 C30 7.7(9) .
N5 C29 C30 C31 -1.0(7) .
C28 C29 C30 C31 178.5(5) .
C29 C30 C31 C32 0.9(8) .
C30 C31 C32 C33 0.0(7) .
C31 C32 C33 N5 -1.0(7) .
C31 C32 C33 C34 177.2(5) .
N5 C33 C34 N6 -2.5(6) .
C32 C33 C34 N6 179.2(4) .
N5 C33 C34 C35 176.0(6) .
C32 C33 C34 C35 -2.3(9) .
N6 C34 C35 C36 0.1(6) .
C33 C34 C35 C36 -178.5(5) .
N6 C34 C35 C43 -177.9(6) .
C33 C34 C35 C43 3.5(11) .
C34 C35 C36 C37 -0.2(7) .
C43 C35 C36 C37 177.8(6) .
C34 C35 C36 C45 179.4(6) .
C43 C35 C36 C45 -2.6(11) .
C35 C36 C37 N6 0.3(6) .
C45 C36 C37 N6 -179.4(6) .
C35 C36 C37 C38 -176.4(5) .
C45 C36 C37 C38 3.9(10) .
N6 C37 C38 O8 173.6(4) .
C36 C37 C38 O8 -10.0(9) .
N6 C37 C38 O7 -5.4(7) .
C36 C37 C38 O7 170.9(5) .
C25 C26 C39 C40 -75.7(6) .
C27 C26 C39 C40 102.4(6) .
C28 C27 C41 C42 75.0(7) .
C26 C27 C41 C42 -105.1(6) .
C34 C35 C43 C44 80.4(9) .
C36 C35 C43 C44 -97.2(8) .
C37 C36 C45 C46 -81.9(8) .
C35 C36 C45 C46 98.5(8) .
O9 C47 C48 N7 -176.0(4) .
O10 C47 C48 N7 4.9(6) .
O9 C47 C48 C49 6.0(8) .
O10 C47 C48 C49 -173.2(5) .
N7 C48 C49 C50 -0.2(6) .
C47 C48 C49 C50 178.0(5) .
N7 C48 C49 C62 177.9(6) .
C47 C48 C49 C62 -3.9(10) .
C48 C49 C50 C51 -0.6(6) .
C62 C49 C50 C51 -178.6(6) .
C48 C49 C50 C64 -177.7(5) .
C62 C49 C50 C64 4.3(9) .
C49 C50 C51 N7 1.1(6) .
C64 C50 C51 N7 178.0(5) .
C49 C50 C51 C52 -178.5(5) .
C64 C50 C51 C52 -1.5(10) .
N7 C51 C52 N8 -2.1(6) .
C50 C51 C52 N8 177.5(5) .
N7 C51 C52 C53 -179.6(5) .
C50 C51 C52 C53 -0.1(9) .
N8 C52 C53 C54 -0.8(8) .
C51 C52 C53 C54 176.6(5) .
C52 C53 C54 C55 -0.1(8) .
C53 C54 C55 C56 0.9(8) .
C54 C55 C56 N8 -0.9(7) .
C54 C55 C56 C57 -178.6(4) .
N8 C56 C57 N9 -10.4(6) .
C55 C56 C57 N9 167.4(4) .
N8 C56 C57 C58 167.0(5) .
C55 C56 C57 C58 -15.2(8) .
N9 C57 C58 C59 0.1(5) .
C56 C57 C58 C59 -177.4(5) .
N9 C57 C58 C66 175.1(4) .
C56 C57 C58 C66 -2.4(9) .
C57 C58 C59 C60 -0.4(5) .
C66 C58 C59 C60 -175.7(4) .
C57 C58 C59 C68 -177.3(4) .
C66 C58 C59 C68 7.4(7) .
C58 C59 C60 N9 0.6(5) .
C68 C59 C60 N9 177.5(4) .
C58 C59 C60 C61 173.7(4) .
C68 C59 C60 C61 -9.4(8) .
N9 C60 C61 O12 -178.9(4) .
C59 C60 C61 O12 8.6(7) .
N9 C60 C61 O11 0.9(6) .
C59 C60 C61 O11 -171.7(5) .
C48 C49 C62 C63 -85.0(7) .
C50 C49 C62 C63 92.7(7) .
C51 C50 C64 C65 -78.4(7) .
C49 C50 C64 C65 98.1(6) .
C57 C58 C66 C67 97.3(6) .
C59 C58 C66 C67 -88.4(6) .
C60 C59 C68 C69 -76.5(6) .
C58 C59 C68 C69 99.8(6) .
O14 C70 C71 N10 6.7(7) .
O13 C70 C71 N10 -173.7(4) .
O14 C70 C71 C72 -174.6(5) .
O13 C70 C71 C72 5.0(8) .
N10 C71 C72 C73 -0.4(6) .
C70 C71 C72 C73 -179.2(5) .
N10 C71 C72 C85A 173.1(9) .
C70 C71 C72 C85A -5.6(13) .
N10 C71 C72 C85 -169.8(8) .
C70 C71 C72 C85 11.5(11) .
C71 C72 C73 C74 0.4(6) .
C85A C72 C73 C74 -173.5(9) .
C85 C72 C73 C74 169.9(8) .
C71 C72 C73 C87 -176.4(5) .
C85A C72 C73 C87 9.7(11) .
C85 C72 C73 C87 -7.0(11) .
C72 C73 C74 N10 -0.3(6) .
C87 C73 C74 N10 176.5(5) .
C72 C73 C74 C75 -179.0(5) .
C87 C73 C74 C75 -2.3(10) .
N10 C74 C75 N11 -19.9(7) .
C73 C74 C75 N11 158.8(6) .
N10 C74 C75 C76 158.9(5) .
C73 C74 C75 C76 -22.4(9) .
N11 C75 C76 C77 0.1(7) .
C74 C75 C76 C77 -178.7(5) .
C75 C76 C77 C78 -0.2(7) .
C76 C77 C78 C79 0.2(7) .
C77 C78 C79 N11 -0.1(7) .
C77 C78 C79 C80 176.4(5) .
N11 C79 C80 N12 24.3(6) .
C78 C79 C80 N12 -152.4(5) .
N11 C79 C80 C81 -152.6(6) .
C78 C79 C80 C81 30.7(9) .
N12 C80 C81 C82 1.1(6) .
C79 C80 C81 C82 178.2(5) .
N12 C80 C81 C89 -179.0(5) .
C79 C80 C81 C89 -1.9(10) .
C80 C81 C82 C83 -0.5(6) .
C89 C81 C82 C83 179.7(5) .
C80 C81 C82 C91 -176.2(5) .
C89 C81 C82 C91 3.9(9) .
C81 C82 C83 N12 -0.4(6) .
C91 C82 C83 N12 175.3(5) .
C81 C82 C83 C84 177.4(5) .
C91 C82 C83 C84 -6.9(10) .
N12 C83 C84 O15 -8.9(7) .
C82 C83 C84 O15 173.6(5) .
N12 C83 C84 O16 171.1(4) .
C82 C83 C84 O16 -6.4(8) .
C71 C72 C85 C86 76.1(13) .
C73 C72 C85 C86 -91.4(12) .
C71 C72 C85A C86A -82(3) .
C73 C72 C85A C86A 91(3) .
C74 C73 C87 C88 96.8(7) .
C72 C73 C87 C88 -87.0(7) .
C80 C81 C89 C90 -100.0(7) .
C82 C81 C89 C90 79.9(7) .
C83 C82 C91 C92 -75.0(7) .
C81 C82 C91 C92 99.9(7) .
C97 C93 C94 C95 0.4(5) .
Co1 C93 C94 C95 59.8(3) .
C97 C93 C94 Co1 -59.4(3) .
C93 C94 C95 C96 -0.8(5) .
Co1 C94 C95 C96 58.6(3) .
C93 C94 C95 Co1 -59.4(3) .
C94 C95 C96 C97 0.9(5) .
Co1 C95 C96 C97 59.1(3) .
C94 C95 C96 Co1 -58.2(3) .
C95 C96 C97 C93 -0.7(5) .
Co1 C96 C97 C93 58.6(3) .
C95 C96 C97 Co1 -59.3(3) .
C94 C93 C97 C96 0.1(5) .
Co1 C93 C97 C96 -58.9(3) .
C94 C93 C97 Co1 59.1(3) .
C102 C98 C99 C100 -0.3(6) .
Co1 C98 C99 C100 -59.2(3) .
C102 C98 C99 Co1 59.0(4) .
C98 C99 C100 C101 0.2(5) .
Co1 C99 C100 C101 -59.0(3) .
C98 C99 C100 Co1 59.2(3) .
C99 C100 C101 C102 0.0(5) .
Co1 C100 C101 C102 -58.9(3) .
C99 C100 C101 Co1 58.8(3) .
C99 C98 C102 C101 0.3(6) .
Co1 C98 C102 C101 59.4(4) .
C99 C98 C102 Co1 -59.1(4) .
C100 C101 C102 C98 -0.1(6) .
Co1 C101 C102 C98 -59.2(4) .
C100 C101 C102 Co1 59.1(3) .
C4 C5 N1 C2 -1.0(5) .
C6 C5 N1 C2 177.9(4) .
C3 C2 N1 C5 0.9(5) .
C1 C2 N1 C5 175.1(4) .
C7 C6 N2 C10 -1.3(6) .
C5 C6 N2 C10 179.7(4) .
C9 C10 N2 C6 -1.4(7) .
C11 C10 N2 C6 175.3(4) .
C12 C11 N3 C14 1.4(6) .
C10 C11 N3 C14 -177.3(4) .
C13 C14 N3 C11 -1.2(6) .
C15 C14 N3 C11 -177.0(5) .
C26 C25 N4 C28 0.1(5) .
C24 C25 N4 C28 -177.9(4) .
C27 C28 N4 C25 -0.1(5) .
C29 C28 N4 C25 -179.7(4) .
C32 C33 N5 C29 0.9(7) .
C34 C33 N5 C29 -177.5(4) .
C30 C29 N5 C33 0.1(7) .
C28 C29 N5 C33 -179.4(4) .
C35 C34 N6 C37 0.1(6) .
C33 C34 N6 C37 179.0(4) .
C36 C37 N6 C34 -0.2(6) .
C38 C37 N6 C34 176.9(4) .
C50 C51 N7 C48 -1.2(5) .
C52 C51 N7 C48 178.4(4) .
C49 C48 N7 C51 0.9(5) .
C47 C48 N7 C51 -177.7(4) .
C55 C56 N8 C52 0.1(7) .
C57 C56 N8 C52 178.0(4) .
C53 C52 N8 C56 0.7(7) .
C51 C52 N8 C56 -176.9(4) .
C58 C57 N9 C60 0.3(5) .
C56 C57 N9 C60 178.2(4) .
C59 C60 N9 C57 -0.5(5) .
C61 C60 N9 C57 -174.7(4) .
C72 C71 N10 C74 0.2(6) .
C70 C71 N10 C74 179.2(4) .
C73 C74 N10 C71 0.0(6) .
C75 C74 N10 C71 179.0(4) .
C76 C75 N11 C79 0.0(7) .
C74 C75 N11 C79 178.9(4) .
C78 C79 N11 C75 0.0(7) .
C80 C79 N11 C75 -176.8(4) .
C82 C83 N12 C80 1.1(6) .
C84 C83 N12 C80 -176.9(4) .
C81 C80 N12 C83 -1.4(6) .
C79 C80 N12 C83 -179.0(4) .
O19 C103 N13 C105 -178.1(5) .
O19 C103 N13 C104 3.0(7) .
O20 C106 N14 C108 176.8(5) .
O20 C106 N14 C107 -2.2(8) .
C114 N16 C112 O22 179.8(5) .
C113 N16 C112 O22 1.6(8) .
O23 C115 N17 C117 178.7(12) .
O23 C115 N17 C116 -1.5(16) .
C119 N18 C118 O24 -7.1(16) .
C120 N18 C118 O24 179.2(11) .
O2 C1 O1 Zn1 -12.4(6) .
C2 C1 O1 Zn1 166.5(3) .
O1 C1 O2 Zn2 38.2(8) .
C2 C1 O2 Zn2 -140.8(4) .
O4 C15 O3 Zn3 -52.3(8) .
C14 C15 O3 Zn3 127.5(5) .
O3 C15 O4 Zn4 3.0(7) .
C14 C15 O4 Zn4 -176.8(3) .
O6 C24 O5 Zn1 5.6(8) .
C25 C24 O5 Zn1 -173.4(3) .
O5 C24 O6 Zn2 15.3(7) .
C25 C24 O6 Zn2 -165.6(3) .
O8 C38 O7 Zn3 3.0(8) .
C37 C38 O7 Zn3 -178.0(3) .
O7 C38 O8 Zn4 -22.0(8) .
C37 C38 O8 Zn4 159.0(3) .
O10 C47 O9 Zn1 -8.9(8) .
C48 C47 O9 Zn1 172.1(3) .
O9 C47 O10 Zn2 5.8(8) .
C48 C47 O10 Zn2 -175.1(3) .
O12 C61 O11 Zn3 -10.9(7) .
C60 C61 O11 Zn3 169.4(3) .
O11 C61 O12 Zn4 -8.3(7) .
C60 C61 O12 Zn4 171.4(3) .
O14 C70 O13 Zn1 -15.3(7) .
C71 C70 O13 Zn1 165.1(3) .
O15 C84 O16 Zn4 4.3(6) 2
C83 C84 O16 Zn4 -175.7(3) 2
C3A N1A C1A O1A -170(5) .
C2A N1A C1A O1A 7(8) .
C3AA N1AA C1AA O1AA 167(12) .
C2AA N1AA C1AA O1AA -27(15) .
C3C N1C C1C O1C 179.7(3) .
C2C N1C C1C O1C 0.3(4) .
C3D N1D C1D O1D 179.9(4) .
C2D N1D C1D O1D 0.1(4) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 755 173 ' '
2 -0.080 -0.018 0.041 44 4 ' '
3 0.079 1.018 0.959 43 4 ' '
4 0.500 0.000 0.500 755 173 ' '
5 0.420 0.518 0.541 44 4 ' '
6 0.579 0.482 0.459 43 4 ' '
