#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:48:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179491 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/88/4338891.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_4338891
loop_
_publ_author_name
'Kumar, D. Krishna'
'Das, Amitava'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Metalloporphyrin-based inclusion materials: exploiting ligating
 topologies and hydrogen-bonding backbones in generating new
 supramolecular architectures.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7351
_journal_page_last               7361
_journal_paper_doi               10.1021/ic0702163
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C158 H122 N21 O6 Zn3'
_chemical_formula_weight         2606.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.6800(10)
_cell_angle_beta                 91.1970(10)
_cell_angle_gamma                93.4930(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3651(8)
_cell_length_b                   17.5105(10)
_cell_length_c                   28.9961(17)
_cell_measurement_temperature    298(2)
_cell_volume                     6764.0(7)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            78134
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9652
_exptl_absorpt_correction_T_min  0.7971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       RECTANGULAR-ROD
_exptl_crystal_F_000             2710
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.519
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1665
_refine_ls_number_reflns         31309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0913P)²+1.0181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                22287
_reflns_number_total             31309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0702163-file001.cif
_cod_data_source_block           upordmfm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338891
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.24049(2) 0.444832(19) 0.142863(11) 0.01341(8) Uani 1 1 d .
Zn2 Zn 0.25097(3) 0.82695(2) 0.597600(12) 0.01822(8) Uani 1 1 d .
Zn3 Zn 0.72818(2) 0.961371(18) 0.127685(11) 0.01330(7) Uani 1 1 d .
N1 N 0.27681(18) 0.52367(14) 0.09430(8) 0.0149(5) Uani 1 1 d .
C2 C 0.2118(2) 0.56938(16) 0.07283(10) 0.0151(6) Uani 1 1 d .
C3 C 0.2684(2) 0.62401(17) 0.04615(10) 0.0186(6) Uani 1 1 d .
H3 H 0.2422 0.6612 0.0284 0.022 Uiso 1 1 calc R
C4 C 0.3663(2) 0.61098(17) 0.05179(10) 0.0181(6) Uani 1 1 d .
H4 H 0.4202 0.6376 0.0388 0.022 Uiso 1 1 calc R
C5 C 0.3715(2) 0.54764(16) 0.08188(10) 0.0153(6) Uani 1 1 d .
C6 C 0.4604(2) 0.51568(16) 0.09540(10) 0.0153(6) Uani 1 1 d .
C7 C 0.5990(2) 0.61994(18) 0.10152(11) 0.0201(7) Uani 1 1 d .
H7 H 0.5648 0.6438 0.1252 0.024 Uiso 1 1 calc R
C8 C 0.6903(2) 0.65169(18) 0.08821(11) 0.0232(7) Uani 1 1 d .
H8 H 0.7171 0.6967 0.1031 0.028 Uiso 1 1 calc R
C9 C 0.7424(2) 0.61739(19) 0.05283(11) 0.0228(7) Uani 1 1 d .
H9 H 0.8043 0.6387 0.0442 0.027 Uiso 1 1 calc R
C10 C 0.7011(2) 0.55096(19) 0.03049(12) 0.0254(7) Uani 1 1 d .
H10 H 0.7347 0.5282 0.0062 0.030 Uiso 1 1 calc R
C11 C 0.6101(2) 0.51817(19) 0.04402(11) 0.0232(7) Uani 1 1 d .
H11 H 0.5838 0.4730 0.0291 0.028 Uiso 1 1 calc R
C12 C 0.5576(2) 0.55214(17) 0.07969(10) 0.0155(6) Uani 1 1 d .
C13 C 0.4669(2) 0.45145(17) 0.12238(10) 0.0160(6) Uani 1 1 d .
C14 C 0.5593(2) 0.41784(18) 0.13524(11) 0.0212(7) Uani 1 1 d .
H14 H 0.6237 0.4350 0.1275 0.025 Uiso 1 1 calc R
C15 C 0.5343(2) 0.35655(18) 0.16061(11) 0.0197(6) Uani 1 1 d .
H15 H 0.5781 0.3239 0.1736 0.024 Uiso 1 1 calc R
C16 C 0.4260(2) 0.35200(17) 0.16352(10) 0.0175(6) Uani 1 1 d .
N17 N 0.38702(18) 0.41059(14) 0.14008(8) 0.0161(5) Uani 1 1 d .
C18 C 0.3691(2) 0.29664(17) 0.18686(10) 0.0179(6) Uani 1 1 d .
C19 C 0.4231(2) 0.23176(17) 0.20620(10) 0.0166(6) Uani 1 1 d .
C20 C 0.4581(2) 0.17582(17) 0.17628(11) 0.0209(7) Uani 1 1 d .
H20 H 0.4513 0.1804 0.1446 0.025 Uiso 1 1 calc R
C21 C 0.5031(2) 0.11307(18) 0.19315(12) 0.0242(7) Uani 1 1 d .
H21 H 0.5271 0.0763 0.1728 0.029 Uiso 1 1 calc R
C22 C 0.5124(2) 0.10533(19) 0.24001(12) 0.0265(8) Uani 1 1 d .
H22 H 0.5419 0.0631 0.2514 0.032 Uiso 1 1 calc R
C23 C 0.4780(3) 0.1600(2) 0.26978(12) 0.0347(9) Uani 1 1 d .
H23 H 0.4845 0.1548 0.3014 0.042 Uiso 1 1 calc R
C24 C 0.4336(3) 0.2233(2) 0.25340(12) 0.0317(8) Uani 1 1 d .
H24 H 0.4106 0.2601 0.2741 0.038 Uiso 1 1 calc R
C25 C 0.2645(2) 0.29381(17) 0.19170(10) 0.0169(6) Uani 1 1 d .
C26 C 0.2074(2) 0.23403(18) 0.21334(11) 0.0215(7) Uani 1 1 d .
H26 H 0.2330 0.1929 0.2278 0.026 Uiso 1 1 calc R
C27 C 0.1102(2) 0.24829(18) 0.20883(11) 0.0215(7) Uani 1 1 d .
H27 H 0.0560 0.2190 0.2196 0.026 Uiso 1 1 calc R
C28 C 0.1057(2) 0.31784(16) 0.18409(10) 0.0158(6) Uani 1 1 d .
N29 N 0.20067(17) 0.34498(13) 0.17426(8) 0.0146(5) Uani 1 1 d .
C30 C 0.0159(2) 0.34947(16) 0.17060(10) 0.0156(6) Uani 1 1 d .
C31 C -0.0798(2) 0.30984(17) 0.18546(11) 0.0177(6) Uani 1 1 d .
C32 C -0.1090(2) 0.31547(18) 0.23115(11) 0.0238(7) Uani 1 1 d .
H32 H -0.0691 0.3448 0.2528 0.029 Uiso 1 1 calc R
C33 C -0.1970(3) 0.2777(2) 0.24476(13) 0.0301(8) Uani 1 1 d .
H33 H -0.2157 0.2818 0.2754 0.036 Uiso 1 1 calc R
C34 C -0.2568(2) 0.2338(2) 0.21286(13) 0.0295(8) Uani 1 1 d .
H34 H -0.3161 0.2089 0.2220 0.035 Uiso 1 1 calc R
C35 C -0.2284(2) 0.22717(19) 0.16760(13) 0.0281(8) Uani 1 1 d .
H35 H -0.2680 0.1969 0.1463 0.034 Uiso 1 1 calc R
C36 C -0.1413(2) 0.26525(18) 0.15349(12) 0.0241(7) Uani 1 1 d .
H36 H -0.1235 0.2612 0.1227 0.029 Uiso 1 1 calc R
C37 C 0.0097(2) 0.41359(17) 0.14360(10) 0.0160(6) Uani 1 1 d .
N38 N 0.08998(18) 0.45557(14) 0.12710(8) 0.0154(5) Uani 1 1 d .
C39 C 0.0505(2) 0.51165(17) 0.10151(10) 0.0173(6) Uani 1 1 d .
C40 C -0.0567(2) 0.50466(17) 0.10232(11) 0.0196(6) Uani 1 1 d .
H40 H -0.1004 0.5358 0.0878 0.024 Uiso 1 1 calc R
C41 C -0.0827(2) 0.44431(17) 0.12812(10) 0.0182(6) Uani 1 1 d .
H41 H -0.1474 0.4261 0.1346 0.022 Uiso 1 1 calc R
C42 C 0.1072(2) 0.56532(16) 0.07667(10) 0.0142(6) Uani 1 1 d .
C43 C 0.0503(2) 0.62248(17) 0.05089(10) 0.0166(6) Uani 1 1 d .
C44 C 0.0208(2) 0.68870(18) 0.07329(11) 0.0205(7) Uani 1 1 d .
H44 H 0.0344 0.6971 0.1048 0.025 Uiso 1 1 calc R
C45 C -0.0287(2) 0.74295(19) 0.04941(12) 0.0241(7) Uani 1 1 d .
H45 H -0.0471 0.7876 0.0648 0.029 Uiso 1 1 calc R
C46 C -0.0503(2) 0.73007(19) 0.00272(12) 0.0243(7) Uani 1 1 d .
H46 H -0.0844 0.7657 -0.0133 0.029 Uiso 1 1 calc R
C47 C -0.0212(3) 0.6644(2) -0.02016(12) 0.0305(8) Uani 1 1 d .
H47 H -0.0355 0.6558 -0.0516 0.037 Uiso 1 1 calc R
C48 C 0.0296(3) 0.6110(2) 0.00401(11) 0.0261(7) Uani 1 1 d .
H48 H 0.0498 0.5671 -0.0115 0.031 Uiso 1 1 calc R
N55 N 0.3186(2) 0.66755(15) 0.31914(9) 0.0232(6) Uani 1 1 d .
H55 H 0.3617 0.7047 0.3144 0.028 Uiso 1 1 calc R
N49 N 0.26228(13) 0.51773(9) 0.20375(5) 0.0156(5) Uani 1 1 d G
C50 C 0.33086(13) 0.58052(10) 0.20255(5) 0.0200(6) Uani 1 1 d G
H50 H 0.3652 0.5900 0.1756 0.024 Uiso 1 1 calc R
C51 C 0.34811(13) 0.62909(9) 0.24157(6) 0.0193(6) Uani 1 1 d G
H51 H 0.3940 0.6711 0.2408 0.023 Uiso 1 1 calc R
C52 C 0.29678(15) 0.61488(10) 0.28179(5) 0.0181(6) Uani 1 1 d G
C53 C 0.22821(14) 0.55209(11) 0.28299(5) 0.0204(7) Uani 1 1 d G
H53 H 0.1939 0.5426 0.3099 0.025 Uiso 1 1 calc R
C54 C 0.21096(13) 0.50352(9) 0.24397(6) 0.0205(7) Uani 1 1 d G
H54 H 0.1651 0.4615 0.2448 0.025 Uiso 1 1 calc R
C56 C 0.2791(3) 0.66658(19) 0.36244(11) 0.0260(7) Uani 1 1 d .
O57 O 0.2066(2) 0.62661(16) 0.37275(9) 0.0458(8) Uani 1 1 d .
N58 N 0.3320(2) 0.71857(16) 0.39249(9) 0.0256(6) Uani 1 1 d .
H58 H 0.3847 0.7417 0.3820 0.031 Uiso 1 1 calc R
C59 C 0.30856(17) 0.73752(13) 0.43856(5) 0.0224(7) Uani 1 1 d G
C60 C 0.35926(16) 0.80316(12) 0.45819(6) 0.0292(8) Uani 1 1 d G
H60 H 0.4071 0.8300 0.4414 0.035 Uiso 1 1 calc R
C61 C 0.33843(16) 0.82861(10) 0.50289(7) 0.0308(8) Uani 1 1 d G
H61 H 0.3723 0.8725 0.5160 0.037 Uiso 1 1 calc R
N62 N 0.26690(15) 0.78842(12) 0.52795(5) 0.0238(6) Uani 1 1 d G
C63 C 0.21620(17) 0.72278(13) 0.50832(7) 0.0579(14) Uani 1 1 d G
H63 H 0.1683 0.6959 0.5251 0.069 Uiso 1 1 calc R
C64 C 0.23703(19) 0.69733(13) 0.46362(8) 0.0599(15) Uani 1 1 d G
H64 H 0.2031 0.6534 0.4505 0.072 Uiso 1 1 calc R
N65 N 0.2078(2) 0.72205(16) 0.62310(10) 0.0264(6) Uani 1 1 d .
C66 C 0.2694(3) 0.6642(2) 0.63159(14) 0.0371(9) Uani 1 1 d .
C67 C 0.2088(3) 0.5968(2) 0.64265(18) 0.0559(13) Uani 1 1 d .
H67 H 0.2326 0.5502 0.6504 0.067 Uiso 1 1 calc R
C68 C 0.1129(3) 0.6130(2) 0.63987(16) 0.0468(11) Uani 1 1 d .
H68 H 0.0575 0.5799 0.6447 0.056 Uiso 1 1 calc R
C69 C 0.1119(3) 0.6921(2) 0.62787(12) 0.0289(8) Uani 1 1 d .
C70 C 0.0246(3) 0.7317(2) 0.62216(11) 0.0268(7) Uani 1 1 d .
C71 C -0.0738(3) 0.6869(2) 0.62721(13) 0.0315(8) Uani 1 1 d .
C72 C -0.1113(3) 0.6363(3) 0.59196(16) 0.0567(13) Uani 1 1 d .
H72 H -0.0762 0.6314 0.5647 0.068 Uiso 1 1 calc R
C73 C -0.2004(4) 0.5930(3) 0.59670(18) 0.0669(15) Uani 1 1 d .
H73 H -0.2247 0.5594 0.5727 0.080 Uiso 1 1 calc R
C74 C -0.2529(3) 0.5996(3) 0.63691(18) 0.0527(13) Uani 1 1 d .
H74 H -0.3127 0.5706 0.6402 0.063 Uiso 1 1 calc R
C75 C -0.2165(3) 0.6492(2) 0.67188(17) 0.0493(12) Uani 1 1 d .
H75 H -0.2516 0.6539 0.6991 0.059 Uiso 1 1 calc R
C76 C -0.1274(3) 0.6925(2) 0.66699(14) 0.0404(10) Uani 1 1 d .
H76 H -0.1034 0.7260 0.6911 0.049 Uiso 1 1 calc R
C77 C 0.3743(3) 0.6705(2) 0.63071(16) 0.0426(10) Uani 1 1 d .
C78 C 0.4235(2) 0.59877(15) 0.64276(11) 0.0518(12) Uani 1 1 d G
C79 C 0.4152(3) 0.5364(2) 0.61113(10) 0.0816(18) Uani 1 1 d G
H79 H 0.3809 0.5401 0.5832 0.098 Uiso 1 1 calc R
C80 C 0.4582(3) 0.46873(17) 0.62130(13) 0.089(2) Uani 1 1 d G
H80 H 0.4527 0.4270 0.6001 0.107 Uiso 1 1 calc R
C81 C 0.5095(3) 0.46333(16) 0.66311(15) 0.0795(19) Uani 1 1 d G
H81 H 0.5383 0.4180 0.6699 0.095 Uiso 1 1 calc R
C82 C 0.5178(2) 0.5257(2) 0.69474(11) 0.0765(18) Uani 1 1 d G
H82 H 0.5521 0.5220 0.7227 0.092 Uiso 1 1 calc R
C83 C 0.4748(2) 0.59338(16) 0.68457(10) 0.0619(14) Uani 1 1 d G
H83 H 0.4804 0.6351 0.7057 0.074 Uiso 1 1 calc R
C84 C 0.4344(3) 0.7368(2) 0.62147(13) 0.0327(8) Uani 1 1 d .
C85 C 0.5427(3) 0.7415(2) 0.61873(13) 0.0361(9) Uani 1 1 d .
H85 H 0.5846 0.7015 0.6223 0.043 Uiso 1 1 calc R
C86 C 0.5712(3) 0.8139(2) 0.61012(12) 0.0298(8) Uani 1 1 d .
H86 H 0.6367 0.8337 0.6067 0.036 Uiso 1 1 calc R
C87 C 0.4813(2) 0.8558(2) 0.60702(10) 0.0225(7) Uani 1 1 d .
N88 N 0.3997(2) 0.80770(15) 0.61423(9) 0.0235(6) Uani 1 1 d .
C89 C 0.4794(2) 0.93416(19) 0.59760(10) 0.0204(7) Uani 1 1 d .
C90 C 0.5775(2) 0.9762(2) 0.58993(12) 0.0270(8) Uani 1 1 d .
C91 C 0.6282(3) 1.0207(2) 0.62455(13) 0.0395(10) Uani 1 1 d .
H91 H 0.5999 1.0262 0.6535 0.047 Uiso 1 1 calc R
C92 C 0.7217(3) 1.0576(3) 0.61661(16) 0.0483(11) Uani 1 1 d .
H92 H 0.7555 1.0873 0.6401 0.058 Uiso 1 1 calc R
C93 C 0.7629(3) 1.0496(3) 0.57397(17) 0.0476(12) Uani 1 1 d .
H93 H 0.8251 1.0739 0.5687 0.057 Uiso 1 1 calc R
C94 C 0.7143(3) 1.0069(2) 0.53954(16) 0.0446(11) Uani 1 1 d .
H94 H 0.7429 1.0025 0.5106 0.053 Uiso 1 1 calc R
C95 C 0.6224(3) 0.9698(2) 0.54705(13) 0.0351(9) Uani 1 1 d .
H95 H 0.5900 0.9401 0.5232 0.042 Uiso 1 1 calc R
C96 C 0.3916(2) 0.97347(18) 0.59309(10) 0.0201(7) Uani 1 1 d .
C97 C 0.3900(2) 1.05396(19) 0.58449(11) 0.0231(7) Uani 1 1 d .
H97 H 0.4454 1.0881 0.5818 0.028 Uiso 1 1 calc R
C98 C 0.2927(2) 1.07032(19) 0.58113(11) 0.0245(7) Uani 1 1 d .
H98 H 0.2686 1.1179 0.5757 0.029 Uiso 1 1 calc R
C99 C 0.2332(2) 1.00041(18) 0.58754(10) 0.0188(6) Uani 1 1 d .
N100 N 0.29508(18) 0.94241(14) 0.59496(8) 0.0169(5) Uani 1 1 d .
C101 C 0.1274(2) 0.99395(18) 0.58735(10) 0.0186(6) Uani 1 1 d .
C102 C 0.0748(2) 1.06470(18) 0.57710(11) 0.0211(7) Uani 1 1 d .
C103 C 0.0397(3) 1.1115(2) 0.61214(12) 0.0323(8) Uani 1 1 d .
H103 H 0.0462 1.0980 0.6426 0.039 Uiso 1 1 calc R
C104 C -0.0047(4) 1.1782(3) 0.60225(15) 0.0561(13) Uani 1 1 d .
H104 H -0.0261 1.2100 0.6262 0.067 Uiso 1 1 calc R
C105 C -0.0177(4) 1.1979(3) 0.55747(16) 0.0644(15) Uani 1 1 d .
H105 H -0.0482 1.2427 0.5510 0.077 Uiso 1 1 calc R
C106 C 0.0145(3) 1.1513(2) 0.52229(14) 0.0469(11) Uani 1 1 d .
H106 H 0.0049 1.1640 0.4918 0.056 Uiso 1 1 calc R
C107 C 0.0612(3) 1.0851(2) 0.53194(12) 0.0346(9) Uani 1 1 d .
H107 H 0.0838 1.0542 0.5079 0.042 Uiso 1 1 calc R
C108 C 0.0688(2) 0.92747(18) 0.59615(10) 0.0194(6) Uani 1 1 d .
N109 N 0.10464(19) 0.85751(15) 0.60467(9) 0.0199(6) Uani 1 1 d .
C110 C 0.0224(2) 0.80863(19) 0.61198(10) 0.0219(7) Uani 1 1 d .
C111 C -0.0674(2) 0.8504(2) 0.60802(11) 0.0260(7) Uani 1 1 d .
H111 H -0.1329 0.8306 0.6116 0.031 Uiso 1 1 calc R
C112 C -0.0392(2) 0.92294(19) 0.59828(11) 0.0234(7) Uani 1 1 d .
H112 H -0.0812 0.9625 0.5938 0.028 Uiso 1 1 calc R
N113 N 0.76882(18) 1.04567(14) 0.08319(8) 0.0160(5) Uani 1 1 d .
C114 C 0.8650(2) 1.07012(17) 0.07280(10) 0.0163(6) Uani 1 1 d .
C115 C 0.8625(2) 1.13555(17) 0.04382(11) 0.0205(7) Uani 1 1 d .
H115 H 0.9174 1.1629 0.0321 0.025 Uiso 1 1 calc R
C116 C 0.7650(2) 1.14880(18) 0.03724(11) 0.0202(7) Uani 1 1 d .
H116 H 0.7400 1.1870 0.0198 0.024 Uiso 1 1 calc R
C117 C 0.7063(2) 1.09318(17) 0.06205(10) 0.0166(6) Uani 1 1 d .
C118 C 0.6009(2) 1.08758(17) 0.06273(10) 0.0162(6) Uani 1 1 d .
C119 C 0.5464(2) 1.14804(17) 0.03988(10) 0.0175(6) Uani 1 1 d .
C120 C 0.5466(2) 1.22154(18) 0.06065(11) 0.0220(7) Uani 1 1 d .
H120 H 0.5824 1.2328 0.0882 0.026 Uiso 1 1 calc R
C121 C 0.4943(2) 1.27811(18) 0.04073(11) 0.0226(7) Uani 1 1 d .
H121 H 0.4945 1.3267 0.0551 0.027 Uiso 1 1 calc R
C122 C 0.4421(2) 1.26221(18) -0.00037(11) 0.0211(7) Uani 1 1 d .
H122 H 0.4061 1.2998 -0.0135 0.025 Uiso 1 1 calc R
C123 C 0.4432(2) 1.19052(19) -0.02203(11) 0.0217(7) Uani 1 1 d .
H123 H 0.4095 1.1804 -0.0503 0.026 Uiso 1 1 calc R
C124 C 0.4941(2) 1.13359(18) -0.00204(10) 0.0202(7) Uani 1 1 d .
H124 H 0.4934 1.0852 -0.0167 0.024 Uiso 1 1 calc R
C125 C 0.5439(2) 1.02994(17) 0.08399(10) 0.0166(6) Uani 1 1 d .
C127 C 0.4990(2) 0.92963(16) 0.12348(10) 0.0147(6) Uani 1 1 d .
N126 N 0.58100(17) 0.97182(13) 0.10849(8) 0.0147(5) Uani 1 1 d .
C128 C 0.4078(2) 0.96184(17) 0.10798(11) 0.0200(7) Uani 1 1 d .
H128 H 0.3426 0.9436 0.1136 0.024 Uiso 1 1 calc R
C129 C 0.4353(2) 1.02344(18) 0.08378(11) 0.0190(6) Uani 1 1 d .
H129 H 0.3925 1.0557 0.0696 0.023 Uiso 1 1 calc R
C130 C 0.5020(2) 0.86572(16) 0.15072(10) 0.0142(6) Uani 1 1 d .
C131 C 0.4041(2) 0.82832(17) 0.16431(11) 0.0181(6) Uani 1 1 d .
C132 C 0.3682(2) 0.83914(19) 0.20848(12) 0.0257(7) Uani 1 1 d .
H132 H 0.4055 0.8703 0.2302 0.031 Uiso 1 1 calc R
C133 C 0.2768(3) 0.8037(2) 0.22073(13) 0.0316(8) Uani 1 1 d .
H133 H 0.2535 0.8114 0.2505 0.038 Uiso 1 1 calc R
C134 C 0.2209(2) 0.75727(19) 0.18868(13) 0.0279(8) Uani 1 1 d .
H134 H 0.1598 0.7338 0.1967 0.034 Uiso 1 1 calc R
C135 C 0.2562(2) 0.7461(2) 0.14509(14) 0.0324(8) Uani 1 1 d .
H135 H 0.2187 0.7148 0.1235 0.039 Uiso 1 1 calc R
C136 C 0.3477(2) 0.78088(19) 0.13252(12) 0.0274(8) Uani 1 1 d .
H136 H 0.3710 0.7723 0.1028 0.033 Uiso 1 1 calc R
C137 C 0.5906(2) 0.83349(17) 0.16579(10) 0.0161(6) Uani 1 1 d .
C138 C 0.5931(2) 0.76817(17) 0.19413(10) 0.0180(6) Uani 1 1 d .
H138 H 0.5381 0.7405 0.2054 0.022 Uiso 1 1 calc R
C139 C 0.6908(2) 0.75470(18) 0.20123(11) 0.0200(6) Uani 1 1 d .
H139 H 0.7156 0.7162 0.2185 0.024 Uiso 1 1 calc R
C140 C 0.7488(2) 0.81123(16) 0.17705(10) 0.0155(6) Uani 1 1 d .
N141 N 0.68622(17) 0.85846(13) 0.15580(8) 0.0141(5) Uani 1 1 d .
C142 C 0.8545(2) 0.81636(17) 0.17558(10) 0.0163(6) Uani 1 1 d .
C143 C 0.9094(2) 0.75924(18) 0.20202(10) 0.0183(6) Uani 1 1 d .
C144 C 0.9594(2) 0.7820(2) 0.24301(11) 0.0234(7) Uani 1 1 d .
H144 H 0.9596 0.8328 0.2539 0.028 Uiso 1 1 calc R
C145 C 1.0092(3) 0.7296(2) 0.26798(12) 0.0335(9) Uani 1 1 d .
H145 H 1.0423 0.7453 0.2957 0.040 Uiso 1 1 calc R
C146 C 1.0099(3) 0.6542(2) 0.25176(13) 0.0330(9) Uani 1 1 d .
H146 H 1.0431 0.6191 0.2686 0.040 Uiso 1 1 calc R
C147 C 0.9616(3) 0.6311(2) 0.21084(13) 0.0324(8) Uani 1 1 d .
H147 H 0.9633 0.5806 0.1995 0.039 Uiso 1 1 calc R
C148 C 0.9104(2) 0.68295(19) 0.18644(12) 0.0250(7) Uani 1 1 d .
H148 H 0.8761 0.6666 0.1592 0.030 Uiso 1 1 calc R
C149 C 0.9122(2) 0.87025(17) 0.15161(10) 0.0164(6) Uani 1 1 d .
N149 N 0.87502(18) 0.92901(14) 0.12756(8) 0.0155(5) Uani 1 1 d .
C150 C 0.9557(2) 0.96864(17) 0.11036(10) 0.0160(6) Uani 1 1 d .
C151 C 1.0467(2) 0.93356(18) 0.12317(11) 0.0204(7) Uani 1 1 d .
H151 H 1.1117 0.9498 0.1156 0.025 Uiso 1 1 calc R
C152 C 1.0196(2) 0.87275(18) 0.14818(11) 0.0202(7) Uani 1 1 d .
H152 H 1.0623 0.8389 0.1608 0.024 Uiso 1 1 calc R
C153 C 0.9528(2) 1.03606(17) 0.08588(10) 0.0158(6) Uani 1 1 d .
C154 C 1.0515(2) 1.07491(17) 0.07378(10) 0.0163(6) Uani 1 1 d .
C155 C 1.1084(2) 1.04698(18) 0.03787(11) 0.0216(7) Uani 1 1 d .
H155 H 1.0852 1.0033 0.0205 0.026 Uiso 1 1 calc R
C156 C 1.1997(2) 1.08410(19) 0.02789(11) 0.0248(7) Uani 1 1 d .
H156 H 1.2371 1.0654 0.0037 0.030 Uiso 1 1 calc R
C157 C 1.2353(2) 1.14908(19) 0.05393(11) 0.0232(7) Uani 1 1 d .
H157 H 1.2966 1.1737 0.0473 0.028 Uiso 1 1 calc R
C158 C 1.1793(2) 1.17704(18) 0.08985(11) 0.0241(7) Uani 1 1 d .
H158 H 1.2031 1.2203 0.1075 0.029 Uiso 1 1 calc R
C159 C 1.0876(2) 1.14064(18) 0.09947(11) 0.0206(7) Uani 1 1 d .
H159 H 1.0497 1.1602 0.1233 0.025 Uiso 1 1 calc R
O160 O 0.74278(15) 1.02330(12) 0.19420(7) 0.0181(4) Uani 1 1 d .
C161 C 0.8278(2) 1.04477(16) 0.20997(11) 0.0182(6) Uani 1 1 d .
H161 H 0.8809 1.0426 0.1898 0.022 Uiso 1 1 calc R
N162 N 0.84883(18) 1.07026(15) 0.25279(8) 0.0187(5) Uani 1 1 d .
C163 C 0.7719(2) 1.0780(2) 0.28685(11) 0.0291(8) Uani 1 1 d .
H16G H 0.7078 1.0612 0.2732 0.044 Uiso 1 1 calc R
H16H H 0.7709 1.1307 0.2975 0.044 Uiso 1 1 calc R
H16I H 0.7860 1.0473 0.3125 0.044 Uiso 1 1 calc R
C164 C 0.9507(2) 1.0927(2) 0.26844(12) 0.0290(8) Uani 1 1 d .
H16D H 0.9956 1.0855 0.2434 0.043 Uiso 1 1 calc R
H16E H 0.9690 1.0619 0.2934 0.043 Uiso 1 1 calc R
H16F H 0.9548 1.1457 0.2788 0.043 Uiso 1 1 calc R
O165 O 0.4421(2) 0.2564(2) 0.58275(12) 0.0641(9) Uani 1 1 d .
C166 C 0.4028(5) 0.2474(4) 0.5427(2) 0.0381(14) Uiso 0.62 1 d P
C200 C 0.3619(11) 0.2898(8) 0.5857(5) 0.063(4) Uiso 0.38 1 d P
N167 N 0.3080(4) 0.2634(4) 0.5340(2) 0.0530(14) Uiso 0.71 1 d P
N200 N 0.3142(12) 0.3011(9) 0.5479(6) 0.060(4) Uiso 0.29 1 d P
C168 C 0.2471(8) 0.2955(6) 0.5725(4) 0.078(3) Uiso 0.62 1 d P
C202 C 0.2305(17) 0.3488(13) 0.5531(8) 0.121(7) Uiso 0.38 1 d P
C169 C 0.2621(8) 0.2508(6) 0.4887(3) 0.083(3) Uiso 0.64 1 d P
C201 C 0.341(2) 0.2595(14) 0.4988(9) 0.130(8) Uiso 0.36 1 d P
O170 O 0.0828(2) -0.06423(15) 0.29752(9) 0.0426(7) Uani 1 1 d .
C171 C 0.2092(3) 0.0687(2) 0.29231(12) 0.0327(8) Uani 1 1 d .
H17A H 0.1734 0.1128 0.2853 0.049 Uiso 1 1 calc R
H17B H 0.2798 0.0828 0.2946 0.049 Uiso 1 1 calc R
H17C H 0.1870 0.0497 0.3211 0.049 Uiso 1 1 calc R
N172 N 0.1902(2) 0.00917(16) 0.25561(10) 0.0266(6) Uani 1 1 d .
C173 C 0.1276(3) -0.0519(2) 0.26237(13) 0.0324(8) Uani 1 1 d .
H173 H 0.1175 -0.0881 0.2379 0.039 Uiso 1 1 calc R
C174 C 0.2360(3) 0.0205(2) 0.21118(13) 0.0392(9) Uani 1 1 d .
H17D H 0.2278 -0.0261 0.1923 0.059 Uiso 1 1 calc R
H17E H 0.3062 0.0346 0.2159 0.059 Uiso 1 1 calc R
H17F H 0.2044 0.0606 0.1960 0.059 Uiso 1 1 calc R
O175 O 0.46616(19) 0.78651(15) 0.31569(10) 0.0410(7) Uani 1 1 d .
C176 C 0.5586(3) 0.7829(2) 0.31761(14) 0.0397(10) Uani 1 1 d .
N177 N 0.6234(2) 0.8400(2) 0.30772(11) 0.0426(9) Uani 1 1 d .
C178 C 0.5899(4) 0.9123(3) 0.29263(15) 0.0563(13) Uani 1 1 d .
H17J H 0.5180 0.9105 0.2919 0.085 Uiso 1 1 calc R
H17K H 0.6143 0.9212 0.2623 0.085 Uiso 1 1 calc R
H17L H 0.6154 0.9531 0.3137 0.085 Uiso 1 1 calc R
C179 C 0.7318(3) 0.8320(3) 0.31064(16) 0.0639(15) Uani 1 1 d .
H17G H 0.7444 0.7806 0.3180 0.096 Uiso 1 1 calc R
H17H H 0.7610 0.8671 0.3343 0.096 Uiso 1 1 calc R
H17I H 0.7608 0.8432 0.2815 0.096 Uiso 1 1 calc R
O180 O 0.7110(3) 0.6421(3) 0.30573(14) 0.0854(12) Uani 1 1 d .
C181 C 0.7466(4) 0.5885(3) 0.28934(18) 0.0532(12) Uani 1 1 d .
H181 H 0.8051 0.5736 0.3034 0.064 Uiso 1 1 calc R
N182 N 0.7111(3) 0.54612(19) 0.25196(14) 0.0510(10) Uani 1 1 d .
C183 C 0.6197(4) 0.5616(3) 0.22743(19) 0.0729(16) Uani 1 1 d .
H18A H 0.5860 0.6004 0.2444 0.109 Uiso 1 1 calc R
H18B H 0.5767 0.5156 0.2241 0.109 Uiso 1 1 calc R
H18C H 0.6356 0.5792 0.1974 0.109 Uiso 1 1 calc R
C184 C 0.7654(5) 0.4824(3) 0.2357(3) 0.125(3) Uani 1 1 d .
H18D H 0.8256 0.4802 0.2541 0.187 Uiso 1 1 calc R
H18E H 0.7823 0.4885 0.2040 0.187 Uiso 1 1 calc R
H18F H 0.7245 0.4358 0.2382 0.187 Uiso 1 1 calc R
H176 H 0.590(3) 0.737(2) 0.3265(13) 0.039(11) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
N29 Zn1 N1 163.12(9) .
N29 Zn1 N38 88.59(9) .
N1 Zn1 N38 88.96(9) .
N29 Zn1 N17 88.63(9) .
N1 Zn1 N17 88.48(9) .
N38 Zn1 N17 161.71(9) .
N29 Zn1 N49 97.90(8) .
N1 Zn1 N49 98.94(8) .
N38 Zn1 N49 101.87(8) .
N17 Zn1 N49 96.41(8) .
N65 Zn2 N109 88.27(11) .
N65 Zn2 N100 161.12(10) .
N109 Zn2 N100 88.50(10) .
N65 Zn2 N88 89.11(11) .
N109 Zn2 N88 160.46(10) .
N100 Zn2 N88 87.74(10) .
N65 Zn2 N62 97.28(10) .
N109 Zn2 N62 107.31(9) .
N100 Zn2 N62 101.44(9) .
N88 Zn2 N62 92.23(9) .
N126 Zn3 N113 88.74(9) .
N126 Zn3 N141 88.87(9) .
N113 Zn3 N141 164.32(9) .
N126 Zn3 N149 161.50(9) .
N113 Zn3 N149 88.72(9) .
N141 Zn3 N149 88.64(9) .
N126 Zn3 O160 103.48(8) .
N113 Zn3 O160 101.88(9) .
N141 Zn3 O160 93.74(9) .
N149 Zn3 O160 94.97(8) .
C5 N1 C2 106.7(2) .
C5 N1 Zn1 126.3(2) .
C2 N1 Zn1 126.40(19) .
N1 C2 C42 125.9(3) .
N1 C2 C3 109.3(2) .
C42 C2 C3 124.8(3) .
C4 C3 C2 107.3(3) .
C4 C3 H3 126.3 .
C2 C3 H3 126.3 .
C3 C4 C5 106.9(3) .
C3 C4 H4 126.5 .
C5 C4 H4 126.5 .
N1 C5 C6 125.8(3) .
N1 C5 C4 109.7(2) .
C6 C5 C4 124.5(3) .
C5 C6 C13 125.5(3) .
C5 C6 C12 117.9(3) .
C13 C6 C12 116.6(3) .
C8 C7 C12 120.5(3) .
C8 C7 H7 119.8 .
C12 C7 H7 119.8 .
C7 C8 C9 120.9(3) .
C7 C8 H8 119.6 .
C9 C8 H8 119.6 .
C10 C9 C8 119.0(3) .
C10 C9 H9 120.5 .
C8 C9 H9 120.5 .
C9 C10 C11 120.5(3) .
C9 C10 H10 119.8 .
C11 C10 H10 119.8 .
C10 C11 C12 120.8(3) .
C10 C11 H11 119.6 .
C12 C11 H11 119.6 .
C11 C12 C7 118.4(3) .
C11 C12 C6 121.0(3) .
C7 C12 C6 120.6(3) .
N17 C13 C6 125.3(3) .
N17 C13 C14 109.7(3) .
C6 C13 C14 125.0(3) .
C15 C14 C13 107.3(3) .
C15 C14 H14 126.4 .
C13 C14 H14 126.4 .
C14 C15 C16 106.7(3) .
C14 C15 H15 126.7 .
C16 C15 H15 126.7 .
N17 C16 C18 125.0(3) .
N17 C16 C15 109.8(3) .
C18 C16 C15 125.3(3) .
C13 N17 C16 106.6(2) .
C13 N17 Zn1 125.69(19) .
C16 N17 Zn1 126.5(2) .
C16 C18 C25 125.7(3) .
C16 C18 C19 117.7(3) .
C25 C18 C19 116.5(3) .
C20 C19 C24 118.5(3) .
C20 C19 C18 119.4(3) .
C24 C19 C18 122.0(3) .
C19 C20 C21 120.7(3) .
C19 C20 H20 119.6 .
C21 C20 H20 119.6 .
C22 C21 C20 120.0(3) .
C22 C21 H21 120.0 .
C20 C21 H21 120.0 .
C23 C22 C21 119.7(3) .
C23 C22 H22 120.2 .
C21 C22 H22 120.2 .
C22 C23 C24 120.9(3) .
C22 C23 H23 119.6 .
C24 C23 H23 119.6 .
C23 C24 C19 120.2(3) .
C23 C24 H24 119.9 .
C19 C24 H24 119.9 .
N29 C25 C18 125.7(3) .
N29 C25 C26 109.6(3) .
C18 C25 C26 124.6(3) .
C27 C26 C25 107.5(3) .
C27 C26 H26 126.3 .
C25 C26 H26 126.3 .
C26 C27 C28 107.1(3) .
C26 C27 H27 126.5 .
C28 C27 H27 126.5 .
N29 C28 C30 126.2(3) .
N29 C28 C27 109.6(3) .
C30 C28 C27 124.1(3) .
C28 N29 C25 106.2(2) .
C28 N29 Zn1 126.83(19) .
C25 N29 Zn1 126.93(19) .
C37 C30 C28 125.0(3) .
C37 C30 C31 118.2(3) .
C28 C30 C31 116.8(3) .
C32 C31 C36 118.5(3) .
C32 C31 C30 121.0(3) .
C36 C31 C30 120.5(3) .
C33 C32 C31 120.6(3) .
C33 C32 H32 119.7 .
C31 C32 H32 119.7 .
C34 C33 C32 120.2(3) .
C34 C33 H33 119.9 .
C32 C33 H33 119.9 .
C35 C34 C33 119.8(3) .
C35 C34 H34 120.1 .
C33 C34 H34 120.1 .
C34 C35 C36 120.6(3) .
C34 C35 H35 119.7 .
C36 C35 H35 119.7 .
C35 C36 C31 120.3(3) .
C35 C36 H36 119.8 .
C31 C36 H36 119.8 .
N38 C37 C30 125.2(3) .
N38 C37 C41 109.7(2) .
C30 C37 C41 125.1(3) .
C37 N38 C39 106.2(2) .
C37 N38 Zn1 127.04(19) .
C39 N38 Zn1 126.5(2) .
N38 C39 C42 124.9(3) .
N38 C39 C40 109.9(3) .
C42 C39 C40 125.1(3) .
C41 C40 C39 107.4(3) .
C41 C40 H40 126.3 .
C39 C40 H40 126.3 .
C40 C41 C37 106.8(3) .
C40 C41 H41 126.6 .
C37 C41 H41 126.6 .
C2 C42 C39 125.8(3) .
C2 C42 C43 117.1(3) .
C39 C42 C43 117.1(2) .
C48 C43 C44 118.7(3) .
C48 C43 C42 120.6(3) .
C44 C43 C42 120.7(3) .
C43 C44 C45 121.0(3) .
C43 C44 H44 119.5 .
C45 C44 H44 119.5 .
C46 C45 C44 119.6(3) .
C46 C45 H45 120.2 .
C44 C45 H45 120.2 .
C47 C46 C45 120.1(3) .
C47 C46 H46 120.0 .
C45 C46 H46 120.0 .
C46 C47 C48 119.8(3) .
C46 C47 H47 120.1 .
C48 C47 H47 120.1 .
C43 C48 C47 120.8(3) .
C43 C48 H48 119.6 .
C47 C48 H48 119.6 .
C56 N55 C52 127.4(3) .
C56 N55 H55 116.3 .
C52 N55 H55 116.3 .
C50 N49 C54 120.0 .
C50 N49 Zn1 118.08(9) .
C54 N49 Zn1 121.92(9) .
N49 C50 C51 120.0 .
N49 C50 H50 120.0 .
C51 C50 H50 120.0 .
C52 C51 C50 120.0 .
C52 C51 H51 120.0 .
C50 C51 H51 120.0 .
C51 C52 C53 120.0 .
C51 C52 N55 115.72(16) .
C53 C52 N55 124.27(16) .
C54 C53 C52 120.0 .
C54 C53 H53 120.0 .
C52 C53 H53 120.0 .
C53 C54 N49 120.0 .
C53 C54 H54 120.0 .
N49 C54 H54 120.0 .
O57 C56 N55 124.7(3) .
O57 C56 N58 124.5(3) .
N55 C56 N58 110.8(3) .
C56 N58 C59 126.7(3) .
C56 N58 H58 116.6 .
C59 N58 H58 116.6 .
C60 C59 C64 120.0 .
C60 C59 N58 115.50(18) .
C64 C59 N58 124.44(18) .
C59 C60 C61 120.0 .
C59 C60 H60 120.0 .
C61 C60 H60 120.0 .
C60 C61 N62 120.0 .
C60 C61 H61 120.0 .
N62 C61 H61 120.0 .
C63 N62 C61 120.0 .
C63 N62 Zn2 123.27(10) .
C61 N62 Zn2 116.50(10) .
N62 C63 C64 120.0 .
N62 C63 H63 120.0 .
C64 C63 H63 120.0 .
C63 C64 C59 120.0 .
C63 C64 H64 120.0 .
C59 C64 H64 120.0 .
C69 N65 C66 106.3(3) .
C69 N65 Zn2 126.8(2) .
C66 N65 Zn2 126.1(2) .
N65 C66 C77 125.2(3) .
N65 C66 C67 109.0(3) .
C77 C66 C67 125.8(4) .
C68 C67 C66 108.2(4) .
C68 C67 H67 125.9 .
C66 C67 H67 125.9 .
C67 C68 C69 106.5(4) .
C67 C68 H68 126.7 .
C69 C68 H68 126.7 .
N65 C69 C70 125.6(3) .
N65 C69 C68 110.0(3) .
C70 C69 C68 124.4(3) .
C110 C70 C69 125.1(3) .
C110 C70 C71 118.0(3) .
C69 C70 C71 116.9(3) .
C76 C71 C72 118.0(4) .
C76 C71 C70 121.7(4) .
C72 C71 C70 120.3(3) .
C73 C72 C71 120.9(4) .
C73 C72 H72 119.5 .
C71 C72 H72 119.5 .
C74 C73 C72 120.1(5) .
C74 C73 H73 120.0 .
C72 C73 H73 120.0 .
C75 C74 C73 119.4(4) .
C75 C74 H74 120.3 .
C73 C74 H74 120.3 .
C74 C75 C76 120.3(4) .
C74 C75 H75 119.8 .
C76 C75 H75 119.8 .
C71 C76 C75 121.3(4) .
C71 C76 H76 119.4 .
C75 C76 H76 119.4 .
C66 C77 C84 126.3(3) .
C66 C77 C78 114.2(3) .
C84 C77 C78 119.5(3) .
C79 C78 C83 120.0 .
C79 C78 C77 118.2(3) .
C83 C78 C77 121.7(3) .
C78 C79 C80 120.0 .
C78 C79 H79 120.0 .
C80 C79 H79 120.0 .
C79 C80 C81 120.0 .
C79 C80 H80 120.0 .
C81 C80 H80 120.0 .
C82 C81 C80 120.0 .
C82 C81 H81 120.0 .
C80 C81 H81 120.0 .
C83 C82 C81 120.0 .
C83 C82 H82 120.0 .
C81 C82 H82 120.0 .
C82 C83 C78 120.0 .
C82 C83 H83 120.0 .
C78 C83 H83 120.0 .
N88 C84 C77 125.5(3) .
N88 C84 C85 109.0(3) .
C77 C84 C85 125.5(3) .
C86 C85 C84 107.3(3) .
C86 C85 H85 126.4 .
C84 C85 H85 126.4 .
C85 C86 C87 107.4(3) .
C85 C86 H86 126.3 .
C87 C86 H86 126.3 .
N88 C87 C89 125.8(3) .
N88 C87 C86 109.3(3) .
C89 C87 C86 124.9(3) .
C87 N88 C84 107.0(3) .
C87 N88 Zn2 126.2(2) .
C84 N88 Zn2 124.3(2) .
C96 C89 C87 124.4(3) .
C96 C89 C90 118.4(3) .
C87 C89 C90 117.2(3) .
C91 C90 C95 117.7(3) .
C91 C90 C89 122.2(3) .
C95 C90 C89 120.1(3) .
C90 C91 C92 120.7(4) .
C90 C91 H91 119.6 .
C92 C91 H91 119.6 .
C93 C92 C91 119.5(4) .
C93 C92 H92 120.3 .
C91 C92 H92 120.3 .
C94 C93 C92 120.8(4) .
C94 C93 H93 119.6 .
C92 C93 H93 119.6 .
C93 C94 C95 120.3(4) .
C93 C94 H94 119.9 .
C95 C94 H94 119.9 .
C94 C95 C90 121.0(4) .
C94 C95 H95 119.5 .
C90 C95 H95 119.5 .
N100 C96 C89 126.3(3) .
N100 C96 C97 109.4(3) .
C89 C96 C97 124.2(3) .
C98 C97 C96 107.0(3) .
C98 C97 H97 126.5 .
C96 C97 H97 126.5 .
C97 C98 C99 107.3(3) .
C97 C98 H98 126.4 .
C99 C98 H98 126.4 .
N100 C99 C101 125.8(3) .
N100 C99 C98 109.5(3) .
C101 C99 C98 124.7(3) .
C99 N100 C96 106.8(3) .
C99 N100 Zn2 126.0(2) .
C96 N100 Zn2 126.5(2) .
C108 C101 C99 125.3(3) .
C108 C101 C102 118.1(3) .
C99 C101 C102 116.6(3) .
C103 C102 C107 118.3(3) .
C103 C102 C101 121.3(3) .
C107 C102 C101 120.3(3) .
C104 C103 C102 120.6(3) .
C104 C103 H103 119.7 .
C102 C103 H103 119.7 .
C105 C104 C103 120.5(4) .
C105 C104 H104 119.7 .
C103 C104 H104 119.7 .
C104 C105 C106 119.6(4) .
C104 C105 H105 120.2 .
C106 C105 H105 120.2 .
C105 C106 C107 120.3(4) .
C105 C106 H106 119.9 .
C107 C106 H106 119.9 .
C102 C107 C106 120.6(3) .
C102 C107 H107 119.7 .
C106 C107 H107 119.7 .
N109 C108 C101 125.6(3) .
N109 C108 C112 109.9(3) .
C101 C108 C112 124.6(3) .
C108 N109 C110 106.7(3) .
C108 N109 Zn2 126.5(2) .
C110 N109 Zn2 126.2(2) .
N109 C110 C70 125.9(3) .
N109 C110 C111 108.9(3) .
C70 C110 C111 125.1(3) .
C112 C111 C110 107.7(3) .
C112 C111 H111 126.1 .
C110 C111 H111 126.1 .
C111 C112 C108 106.8(3) .
C111 C112 H112 126.6 .
C108 C112 H112 126.6 .
C117 N113 C114 106.7(2) .
C117 N113 Zn3 126.75(19) .
C114 N113 Zn3 126.2(2) .
N113 C114 C153 126.1(3) .
N113 C114 C115 109.5(3) .
C153 C114 C115 124.3(3) .
C116 C115 C114 106.5(3) .
C116 C115 H115 126.7 .
C114 C115 H115 126.7 .
C115 C116 C117 107.8(3) .
C115 C116 H116 126.1 .
C117 C116 H116 126.1 .
N113 C117 C118 125.8(3) .
N113 C117 C116 109.5(2) .
C118 C117 C116 124.6(3) .
C125 C118 C117 124.4(3) .
C125 C118 C119 118.0(3) .
C117 C118 C119 117.6(3) .
C124 C119 C120 118.1(3) .
C124 C119 C118 122.0(3) .
C120 C119 C118 119.9(3) .
C121 C120 C119 120.9(3) .
C121 C120 H120 119.5 .
C119 C120 H120 119.5 .
C122 C121 C120 119.9(3) .
C122 C121 H121 120.0 .
C120 C121 H121 120.0 .
C121 C122 C123 120.0(3) .
C121 C122 H122 120.0 .
C123 C122 H122 120.0 .
C122 C123 C124 120.4(3) .
C122 C123 H123 119.8 .
C124 C123 H123 119.8 .
C123 C124 C119 120.7(3) .
C123 C124 H124 119.7 .
C119 C124 H124 119.7 .
N126 C125 C118 126.1(3) .
N126 C125 C129 109.6(3) .
C118 C125 C129 124.3(3) .
N126 C127 C130 125.5(3) .
N126 C127 C128 110.0(3) .
C130 C127 C128 124.4(3) .
C127 N126 C125 106.2(2) .
C127 N126 Zn3 126.67(19) .
C125 N126 Zn3 126.43(19) .
C129 C128 C127 107.0(3) .
C129 C128 H128 126.5 .
C127 C128 H128 126.5 .
C128 C129 C125 107.2(3) .
C128 C129 H129 126.4 .
C125 C129 H129 126.4 .
C127 C130 C137 124.9(3) .
C127 C130 C131 117.5(2) .
C137 C130 C131 117.6(3) .
C132 C131 C136 118.7(3) .
C132 C131 C130 121.3(3) .
C136 C131 C130 120.0(3) .
C131 C132 C133 120.7(3) .
C131 C132 H132 119.6 .
C133 C132 H132 119.6 .
C134 C133 C132 120.0(3) .
C134 C133 H133 120.0 .
C132 C133 H133 120.0 .
C135 C134 C133 119.4(3) .
C135 C134 H134 120.3 .
C133 C134 H134 120.3 .
C134 C135 C136 121.0(3) .
C134 C135 H135 119.5 .
C136 C135 H135 119.5 .
C131 C136 C135 120.1(3) .
C131 C136 H136 120.0 .
C135 C136 H136 120.0 .
N141 C137 C130 125.9(3) .
N141 C137 C138 109.6(3) .
C130 C137 C138 124.5(3) .
C139 C138 C137 107.1(3) .
C139 C138 H138 126.5 .
C137 C138 H138 126.5 .
C138 C139 C140 106.9(3) .
C138 C139 H139 126.6 .
C140 C139 H139 126.6 .
N141 C140 C142 125.6(3) .
N141 C140 C139 109.8(3) .
C142 C140 C139 124.5(3) .
C137 N141 C140 106.6(2) .
C137 N141 Zn3 125.85(19) .
C140 N141 Zn3 126.09(19) .
C149 C142 C140 125.3(3) .
C149 C142 C143 117.6(3) .
C140 C142 C143 117.1(3) .
C144 C143 C148 118.5(3) .
C144 C143 C142 120.0(3) .
C148 C143 C142 121.5(3) .
C143 C144 C145 120.5(3) .
C143 C144 H144 119.8 .
C145 C144 H144 119.8 .
C146 C145 C144 120.1(3) .
C146 C145 H145 119.9 .
C144 C145 H145 119.9 .
C147 C146 C145 120.0(3) .
C147 C146 H146 120.0 .
C145 C146 H146 120.0 .
C146 C147 C148 119.9(3) .
C146 C147 H147 120.1 .
C148 C147 H147 120.1 .
C147 C148 C143 121.0(3) .
C147 C148 H148 119.5 .
C143 C148 H148 119.5 .
N149 C149 C142 125.5(3) .
N149 C149 C152 109.4(3) .
C142 C149 C152 125.1(3) .
C150 N149 C149 106.6(2) .
C150 N149 Zn3 126.60(19) .
C149 N149 Zn3 126.00(19) .
N149 C150 C153 125.8(3) .
N149 C150 C151 109.8(3) .
C153 C150 C151 124.3(3) .
C152 C151 C150 107.0(3) .
C152 C151 H151 126.5 .
C150 C151 H151 126.5 .
C151 C152 C149 107.2(3) .
C151 C152 H152 126.4 .
C149 C152 H152 126.4 .
C114 C153 C150 124.9(3) .
C114 C153 C154 117.9(3) .
C150 C153 C154 117.2(3) .
C155 C154 C159 119.0(3) .
C155 C154 C153 121.8(3) .
C159 C154 C153 119.2(3) .
C154 C155 C156 120.3(3) .
C154 C155 H155 119.9 .
C156 C155 H155 119.9 .
C157 C156 C155 120.3(3) .
C157 C156 H156 119.8 .
C155 C156 H156 119.8 .
C158 C157 C156 119.7(3) .
C158 C157 H157 120.1 .
C156 C157 H157 120.1 .
C157 C158 C159 120.0(3) .
C157 C158 H158 120.0 .
C159 C158 H158 120.0 .
C158 C159 C154 120.7(3) .
C158 C159 H159 119.6 .
C154 C159 H159 119.6 .
C161 O160 Zn3 119.45(19) .
O160 C161 N162 125.5(3) .
O160 C161 H161 117.2 .
N162 C161 H161 117.2 .
C161 N162 C163 122.1(3) .
C161 N162 C164 121.8(3) .
C163 N162 C164 116.1(3) .
N162 C163 H16G 109.5 .
N162 C163 H16H 109.5 .
H16G C163 H16H 109.5 .
N162 C163 H16I 109.5 .
H16G C163 H16I 109.5 .
H16H C163 H16I 109.5 .
N162 C164 H16D 109.5 .
N162 C164 H16E 109.5 .
H16D C164 H16E 109.5 .
N162 C164 H16F 109.5 .
H16D C164 H16F 109.5 .
H16E C164 H16F 109.5 .
C200 O165 C166 75.9(7) .
O165 C166 N167 121.8(6) .
O165 C166 N200 100.0(7) .
O165 C200 N200 117.5(14) .
O165 C200 N167 100.3(9) .
C201 N167 C166 76.8(14) .
C201 N167 C169 48.2(13) .
C166 N167 C169 121.9(7) .
C201 N167 C168 157.0(15) .
C166 N167 C168 119.3(7) .
C169 N167 C168 118.8(7) .
C201 N167 C200 130.7(16) .
C166 N167 C200 60.5(6) .
C169 N167 C200 172.9(8) .
C168 N167 C200 59.3(7) .
C201 N167 C202 121.0(15) .
C166 N167 C202 132.5(9) .
C169 N167 C202 96.2(8) .
C200 N167 C202 78.6(9) .
C168 N200 C200 80.5(13) .
C168 N200 C202 50.7(11) .
C200 N200 C202 114.7(17) .
C168 N200 C166 127.8(14) .
C200 N200 C166 65.0(10) .
C202 N200 C166 178.3(16) .
C168 N200 C201 134.2(18) .
C200 N200 C201 122.5(16) .
C202 N200 C201 122.6(16) .
C166 N200 C201 57.6(11) .
N172 C171 H17A 109.5 .
N172 C171 H17B 109.5 .
H17A C171 H17B 109.5 .
N172 C171 H17C 109.5 .
H17A C171 H17C 109.5 .
H17B C171 H17C 109.5 .
C173 N172 C174 121.5(3) .
C173 N172 C171 120.3(3) .
C174 N172 C171 118.2(3) .
O170 C173 N172 125.9(4) .
O170 C173 H173 117.1 .
N172 C173 H173 117.1 .
N172 C174 H17D 109.5 .
N172 C174 H17E 109.5 .
H17D C174 H17E 109.5 .
N172 C174 H17F 109.5 .
H17D C174 H17F 109.5 .
H17E C174 H17F 109.5 .
O175 C176 N177 124.0(4) 1
O175 C176 N177 124.0(4) .
O175 C176 H176 122(2) 1
O175 C176 H176 122(2) .
N177 C176 H176 114(2) .
C176 N177 C178 121.5(4) .
C176 N177 C179 121.3(4) .
C178 N177 C179 117.2(4) .
N177 C178 H17J 109.5 .
N177 C178 H17K 109.5 .
H17J C178 H17K 109.5 .
N177 C178 H17L 109.5 .
H17J C178 H17L 109.5 .
H17K C178 H17L 109.5 .
N177 C179 H17G 109.5 .
N177 C179 H17H 109.5 .
H17G C179 H17H 109.5 .
N177 C179 H17I 109.5 .
H17G C179 H17I 109.5 .
H17H C179 H17I 109.5 .
O180 C181 N182 126.0(5) .
O180 C181 H181 117.0 .
N182 C181 H181 117.0 .
C181 N182 C184 119.0(5) .
C181 N182 C183 122.8(4) .
C184 N182 C183 118.2(5) .
N182 C183 H18A 109.5 .
N182 C183 H18B 109.5 .
H18A C183 H18B 109.5 .
N182 C183 H18C 109.5 .
H18A C183 H18C 109.5 .
H18B C183 H18C 109.5 .
N182 C184 H18D 109.5 .
N182 C184 H18E 109.5 .
H18D C184 H18E 109.5 .
N182 C184 H18F 109.5 .
H18D C184 H18F 109.5 .
H18E C184 H18F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N29 2.055(2) .
Zn1 N1 2.062(2) .
Zn1 N38 2.075(2) .
Zn1 N17 2.085(2) .
Zn1 N49 2.1339(12) .
Zn2 N65 2.066(3) .
Zn2 N109 2.071(2) .
Zn2 N100 2.076(3) .
Zn2 N88 2.087(3) .
Zn2 N62 2.1182(14) .
Zn3 N126 2.054(2) .
Zn3 N113 2.061(2) .
Zn3 N141 2.064(2) .
Zn3 N149 2.076(2) .
Zn3 O160 2.167(2) .
N1 C5 1.369(4) .
N1 C2 1.375(4) .
C2 C42 1.404(4) .
C2 C3 1.446(4) .
C3 C4 1.349(4) .
C3 H3 0.9300 .
C4 C5 1.447(4) .
C4 H4 0.9300 .
C5 C6 1.401(4) .
C6 C13 1.406(4) .
C6 C12 1.501(4) .
C7 C8 1.379(4) .
C7 C12 1.397(4) .
C7 H7 0.9300 .
C8 C9 1.387(5) .
C8 H8 0.9300 .
C9 C10 1.383(5) .
C9 H9 0.9300 .
C10 C11 1.385(4) .
C10 H10 0.9300 .
C11 C12 1.393(4) .
C11 H11 0.9300 .
C13 N17 1.371(4) .
C13 C14 1.450(4) .
C14 C15 1.358(4) .
C14 H14 0.9300 .
C15 C16 1.449(4) .
C15 H15 0.9300 .
C16 N17 1.379(4) .
C16 C18 1.403(4) .
C18 C25 1.406(4) .
C18 C19 1.506(4) .
C19 C20 1.387(4) .
C19 C24 1.389(4) .
C20 C21 1.388(4) .
C20 H20 0.9300 .
C21 C22 1.376(5) .
C21 H21 0.9300 .
C22 C23 1.366(5) .
C22 H22 0.9300 .
C23 C24 1.387(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 N29 1.380(4) .
C25 C26 1.434(4) .
C26 C27 1.342(4) .
C26 H26 0.9300 .
C27 C28 1.446(4) .
C27 H27 0.9300 .
C28 N29 1.369(4) .
C28 C30 1.407(4) .
C30 C37 1.404(4) .
C30 C31 1.499(4) .
C31 C32 1.390(4) .
C31 C36 1.402(4) .
C32 C33 1.388(4) .
C32 H32 0.9300 .
C33 C34 1.383(5) .
C33 H33 0.9300 .
C34 C35 1.376(5) .
C34 H34 0.9300 .
C35 C36 1.385(4) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 N38 1.371(4) .
C37 C41 1.448(4) .
N38 C39 1.382(4) .
C39 C42 1.405(4) .
C39 C40 1.430(4) .
C40 C41 1.355(4) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 C43 1.509(4) .
C43 C48 1.384(4) .
C43 C44 1.384(4) .
C44 C45 1.392(4) .
C44 H44 0.9300 .
C45 C46 1.384(5) .
C45 H45 0.9300 .
C46 C47 1.381(5) .
C46 H46 0.9300 .
C47 C48 1.395(4) .
C47 H47 0.9300 .
C48 H48 0.9300 .
N55 C56 1.373(4) .
N55 C52 1.403(3) .
N55 H55 0.8600 .
N49 C50 1.3900 .
N49 C54 1.3900 .
C50 C51 1.3900 .
C50 H50 0.9300 .
C51 C52 1.3900 .
C51 H51 0.9300 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C53 H53 0.9300 .
C54 H54 0.9300 .
C56 O57 1.211(4) .
C56 N58 1.382(4) .
N58 C59 1.408(3) .
N58 H58 0.8600 .
C59 C60 1.3900 .
C59 C64 1.3900 .
C60 C61 1.3900 .
C60 H60 0.9300 .
C61 N62 1.3900 .
C61 H61 0.9300 .
N62 C63 1.3900 .
C63 C64 1.3900 .
C63 H63 0.9300 .
C64 H64 0.9300 .
N65 C69 1.367(4) .
N65 C66 1.372(4) .
C66 C77 1.400(5) .
C66 C67 1.441(6) .
C67 C68 1.331(6) .
C67 H67 0.9300 .
C68 C69 1.445(5) .
C68 H68 0.9300 .
C69 C70 1.404(5) .
C70 C110 1.394(5) .
C70 C71 1.503(5) .
C71 C76 1.373(5) .
C71 C72 1.386(6) .
C72 C73 1.384(6) .
C72 H72 0.9300 .
C73 C74 1.377(7) .
C73 H73 0.9300 .
C74 C75 1.366(7) .
C74 H74 0.9300 .
C75 C76 1.385(5) .
C75 H75 0.9300 .
C76 H76 0.9300 .
C77 C84 1.411(5) .
C77 C78 1.505(4) .
C78 C79 1.3900 .
C78 C83 1.3900 .
C79 C80 1.3900 .
C79 H79 0.9300 .
C80 C81 1.3900 .
C80 H80 0.9300 .
C81 C82 1.3900 .
C81 H81 0.9300 .
C82 C83 1.3900 .
C82 H82 0.9300 .
C83 H83 0.9300 .
C84 N88 1.375(4) .
C84 C85 1.449(5) .
C85 C86 1.338(5) .
C85 H85 0.9300 .
C86 C87 1.449(4) .
C86 H86 0.9300 .
C87 N88 1.363(4) .
C87 C89 1.413(5) .
C89 C96 1.403(4) .
C89 C90 1.490(5) .
C90 C91 1.381(5) .
C90 C95 1.395(5) .
C91 C92 1.400(5) .
C91 H91 0.9300 .
C92 C93 1.369(6) .
C92 H92 0.9300 .
C93 C94 1.349(6) .
C93 H93 0.9300 .
C94 C95 1.380(5) .
C94 H94 0.9300 .
C95 H95 0.9300 .
C96 N100 1.373(4) .
C96 C97 1.444(4) .
C97 C98 1.352(4) .
C97 H97 0.9300 .
C98 C99 1.440(4) .
C98 H98 0.9300 .
C99 N100 1.370(4) .
C99 C101 1.411(4) .
C101 C108 1.400(4) .
C101 C102 1.500(4) .
C102 C103 1.383(4) .
C102 C107 1.384(5) .
C103 C104 1.381(5) .
C103 H103 0.9300 .
C104 C105 1.369(6) .
C104 H104 0.9300 .
C105 C106 1.370(6) .
C105 H105 0.9300 .
C106 C107 1.387(5) .
C106 H106 0.9300 .
C107 H107 0.9300 .
C108 N109 1.373(4) .
C108 C112 1.443(4) .
N109 C110 1.377(4) .
C110 C111 1.449(4) .
C111 C112 1.348(5) .
C111 H111 0.9300 .
C112 H112 0.9300 .
N113 C117 1.370(4) .
N113 C114 1.374(4) .
C114 C153 1.401(4) .
C114 C115 1.454(4) .
C115 C116 1.349(4) .
C115 H115 0.9300 .
C116 C117 1.441(4) .
C116 H116 0.9300 .
C117 C118 1.407(4) .
C118 C125 1.401(4) .
C118 C119 1.493(4) .
C119 C124 1.394(4) .
C119 C120 1.395(4) .
C120 C121 1.388(4) .
C120 H120 0.9300 .
C121 C122 1.376(4) .
C121 H121 0.9300 .
C122 C123 1.378(5) .
C122 H122 0.9300 .
C123 C124 1.383(4) .
C123 H123 0.9300 .
C124 H124 0.9300 .
C125 N126 1.379(4) .
C125 C129 1.448(4) .
C127 N126 1.374(4) .
C127 C130 1.402(4) .
C127 C128 1.445(4) .
C128 C129 1.351(4) .
C128 H128 0.9300 .
C129 H129 0.9300 .
C130 C137 1.412(4) .
C130 C131 1.497(4) .
C131 C132 1.386(4) .
C131 C136 1.389(4) .
C132 C133 1.397(4) .
C132 H132 0.9300 .
C133 C134 1.382(5) .
C133 H133 0.9300 .
C134 C135 1.368(5) .
C134 H134 0.9300 .
C135 C136 1.396(5) .
C135 H135 0.9300 .
C136 H136 0.9300 .
C137 N141 1.366(4) .
C137 C138 1.441(4) .
C138 C139 1.353(4) .
C138 H138 0.9300 .
C139 C140 1.438(4) .
C139 H139 0.9300 .
C140 N141 1.368(4) .
C140 C142 1.412(4) .
C142 C149 1.401(4) .
C142 C143 1.505(4) .
C143 C144 1.381(4) .
C143 C148 1.391(4) .
C144 C145 1.388(5) .
C144 H144 0.9300 .
C145 C146 1.381(5) .
C145 H145 0.9300 .
C146 C147 1.371(5) .
C146 H146 0.9300 .
C147 C148 1.382(4) .
C147 H147 0.9300 .
C148 H148 0.9300 .
C149 N149 1.381(4) .
C149 C152 1.440(4) .
N149 C150 1.363(4) .
C150 C153 1.408(4) .
C150 C151 1.445(4) .
C151 C152 1.352(4) .
C151 H151 0.9300 .
C152 H152 0.9300 .
C153 C154 1.503(4) .
C154 C155 1.390(4) .
C154 C159 1.396(4) .
C155 C156 1.390(4) .
C155 H155 0.9300 .
C156 C157 1.389(5) .
C156 H156 0.9300 .
C157 C158 1.384(5) .
C157 H157 0.9300 .
C158 C159 1.386(4) .
C158 H158 0.9300 .
C159 H159 0.9300 .
O160 C161 1.245(3) .
C161 N162 1.318(4) .
C161 H161 0.9300 .
N162 C163 1.448(4) .
N162 C164 1.451(4) .
C163 H16G 0.9600 .
C163 H16H 0.9600 .
C163 H16I 0.9600 .
C164 H16D 0.9600 .
C164 H16E 0.9600 .
C164 H16F 0.9600 .
O165 C200 1.254(14) .
O165 C166 1.263(7) .
C166 N167 1.335(8) .
C166 N200 1.562(17) .
C200 N200 1.287(19) .
C200 N167 1.682(15) .
N167 C201 1.12(3) .
N167 C169 1.440(11) .
N167 C168 1.502(12) .
N167 C202 1.94(2) .
N200 C168 1.160(16) .
N200 C202 1.44(3) .
N200 C201 1.62(3) .
O170 C173 1.214(4) .
C171 N172 1.462(4) .
C171 H17A 0.9600 .
C171 H17B 0.9600 .
C171 H17C 0.9600 .
N172 C173 1.342(4) .
N172 C174 1.455(4) .
C173 H173 0.9300 .
C174 H17D 0.9600 .
C174 H17E 0.9600 .
C174 H17F 0.9600 .
O175 C176 1.241(5) .
C176 O175 1.241(5) 1
C176 N177 1.328(5) .
C176 H176 0.97(4) .
N177 C178 1.452(6) .
N177 C179 1.464(5) .
C178 H17J 0.9600 .
C178 H17K 0.9600 .
C178 H17L 0.9600 .
C179 H17G 0.9600 .
C179 H17H 0.9600 .
C179 H17I 0.9600 .
O180 C181 1.164(5) .
C181 N182 1.346(6) .
C181 H181 0.9300 .
N182 C184 1.434(6) .
N182 C183 1.448(6) .
C183 H18A 0.9600 .
C183 H18B 0.9600 .
C183 H18C 0.9600 .
C184 H18D 0.9600 .
C184 H18E 0.9600 .
C184 H18F 0.9600 .
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
N55 H55 O175 0.86 1.94 2.786(3) 169.2 1
N58 H58 O175 0.86 2.37 3.122(3) 146.2 1
N58 H58 O165 0.86 2.51 3.090(3) 125.5 2_666
C103 H103 O170 0.93 2.54 3.232(4) 132.0 2_566
