#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:09:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180005 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/99/7029995.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_7029995
loop_
_publ_author_name
'Martínez-Calvo, Miguel'
'Romero, María J'
'Pedrido, Rosa'
'González-Noya, Ana M'
'Zaragoza, Guillermo'
'Bermejo, Manuel R.'
_publ_section_title
;
 Metal self-recognition: a pathway to control the formation of dihelicates
 and mesocates.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13395
_journal_page_last               13404
_journal_paper_doi               10.1039/c2dt31770b
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C48 H40 N16 O8 S4 Zn2), 5(C3 H6 O)'
_chemical_formula_sum            'C111 H110 N32 O21 S8 Zn4'
_chemical_formula_weight         2746.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-07-11T11:35:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.906(3)
_cell_angle_beta                 91.450(2)
_cell_angle_gamma                107.563(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1425(7)
_cell_length_b                   15.4703(10)
_cell_length_c                   18.6236(11)
_cell_measurement_reflns_used    1371
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.88
_cell_measurement_theta_min      2.32
_cell_measurement_wavelength     0.71073
_cell_volume                     3024.0(3)
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1378
_diffrn_reflns_av_unetI/netI     0.1538
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            38469
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         8384
_refine_ls_number_restraints     483
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0198P)²+11.6395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                4701
_reflns_number_total             8384
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt31770b.txt
_cod_data_source_block           13ZnLPhNO2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_monochromador' tag replaced with
'_diffrn_radiation_monochromator'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_database_code               7029995
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1526(6) 0.3723(5) 0.2105(4) 0.0139(17) Uani 1 1 d U . .
C2 C 0.1433(7) 0.2849(5) 0.2227(4) 0.0213(19) Uani 1 1 d U . .
H2 H 0.1293 0.2361 0.1833 0.026 Uiso 1 1 calc R . .
C3 C 0.1546(7) 0.2698(5) 0.2933(4) 0.0214(19) Uani 1 1 d U . .
H3 H 0.1482 0.2097 0.3024 0.026 Uiso 1 1 calc R . .
C4 C 0.1750(7) 0.3396(5) 0.3511(4) 0.0159(18) Uani 1 1 d U . .
C5 C 0.1824(6) 0.4282(5) 0.3384(4) 0.0157(18) Uani 1 1 d U . .
H5 H 0.1962 0.4768 0.3778 0.019 Uiso 1 1 calc R . .
C6 C 0.1695(6) 0.4440(5) 0.2672(4) 0.0148(18) Uani 1 1 d U . .
H6 H 0.1722 0.5033 0.2576 0.018 Uiso 1 1 calc R . .
C7 C 0.2344(6) 0.3680(5) 0.4862(4) 0.0108(17) Uani 1 1 d U . .
C8 C 0.4761(7) 0.6361(5) 0.6324(4) 0.0211(19) Uani 1 1 d U . .
H8A H 0.422 0.6689 0.6566 0.032 Uiso 1 1 calc R . .
H8B H 0.5578 0.68 0.6259 0.032 Uiso 1 1 calc R . .
H8C H 0.4889 0.5917 0.6621 0.032 Uiso 1 1 calc R . .
C9 C 0.4135(6) 0.5861(5) 0.5587(4) 0.0109(17) Uani 1 1 d U . .
C10 C 0.4264(6) 0.6427(4) 0.4983(4) 0.0102(16) Uani 1 1 d U . .
C11 C 0.4250(6) 0.7327(5) 0.5148(4) 0.0170(18) Uani 1 1 d U . .
H11 H 0.4192 0.7574 0.5637 0.02 Uiso 1 1 calc R . .
C12 C 0.4320(7) 0.7872(5) 0.4601(4) 0.0195(19) Uani 1 1 d U . .
H12 H 0.4292 0.8483 0.4714 0.023 Uiso 1 1 calc R . .
C13 C 0.4432(6) 0.7507(5) 0.3889(4) 0.0137(17) Uani 1 1 d U . .
H13 H 0.4462 0.787 0.3514 0.016 Uiso 1 1 calc R . .
C14 C 0.4500(6) 0.6628(5) 0.3718(4) 0.0111(17) Uani 1 1 d U . .
C15 C 0.4399(6) 0.6084(5) 0.4276(3) 0.0102(16) Uani 1 1 d U . .
H15 H 0.4425 0.5473 0.4163 0.012 Uiso 1 1 calc R . .
C16 C 0.4001(7) 0.6487(5) 0.2342(4) 0.0209(19) Uani 1 1 d U . .
H16A H 0.4617 0.6905 0.2082 0.031 Uiso 1 1 calc R . .
H16B H 0.3383 0.6782 0.2527 0.031 Uiso 1 1 calc R . .
H16C H 0.3567 0.5922 0.201 0.031 Uiso 1 1 calc R . .
C17 C 0.4670(6) 0.6260(4) 0.2968(4) 0.0110(17) Uani 1 1 d U . .
C18 C 0.6393(7) 0.5048(5) 0.2043(4) 0.0145(18) Uani 1 1 d U . .
C19 C 0.5561(7) 0.4202(5) 0.0782(4) 0.0151(18) Uani 1 1 d U . .
C20 C 0.4422(7) 0.4384(5) 0.0713(4) 0.0185(18) Uani 1 1 d U . .
H20 H 0.4205 0.4788 0.1082 0.022 Uiso 1 1 calc R . .
C21 C 0.3600(7) 0.3975(5) 0.0105(4) 0.0197(19) Uani 1 1 d U . .
H21 H 0.2816 0.4093 0.0056 0.024 Uiso 1 1 calc R . .
C22 C 0.3935(6) 0.3395(5) -0.0429(4) 0.0140(17) Uani 1 1 d U . .
C23 C 0.5081(6) 0.3224(5) -0.0378(4) 0.0167(18) Uani 1 1 d U . .
H23 H 0.5306 0.2834 -0.0754 0.02 Uiso 1 1 calc R . .
C24 C 0.5879(7) 0.3627(5) 0.0221(4) 0.0142(18) Uani 1 1 d U . .
H24 H 0.667 0.3516 0.026 0.017 Uiso 1 1 calc R . .
C25 C 0.8814(7) 0.3071(5) 0.5056(4) 0.0160(18) Uani 1 1 d U . .
C26 C 0.8889(6) 0.3896(5) 0.4821(4) 0.0162(18) Uani 1 1 d U . .
H26 H 0.902 0.4439 0.5161 0.019 Uiso 1 1 calc R . .
C27 C 0.8770(6) 0.3917(5) 0.4084(4) 0.0173(18) Uani 1 1 d U . .
H27 H 0.8826 0.4479 0.3915 0.021 Uiso 1 1 calc R . .
C28 C 0.8568(6) 0.3117(5) 0.3585(4) 0.0111(17) Uani 1 1 d U . .
C29 C 0.8514(7) 0.2295(5) 0.3830(4) 0.0197(19) Uani 1 1 d U . .
H29 H 0.839 0.1751 0.3493 0.024 Uiso 1 1 calc R . .
C30 C 0.8644(6) 0.2278(5) 0.4576(4) 0.0170(18) Uani 1 1 d U . .
H30 H 0.8615 0.1724 0.475 0.02 Uiso 1 1 calc R . .
C31 C 0.8281(6) 0.2601(5) 0.2226(4) 0.0110(17) Uani 1 1 d U . .
C32 C 0.9184(7) 0.0312(5) 0.2175(4) 0.0209(19) Uani 1 1 d U . .
H32A H 1.0061 0.07 0.2178 0.031 Uiso 1 1 calc R . .
H32B H 0.9153 -0.0334 0.2111 0.031 Uiso 1 1 calc R . .
H32C H 0.884 0.0467 0.2637 0.031 Uiso 1 1 calc R . .
C33 C 0.8419(6) 0.0470(5) 0.1565(4) 0.0142(17) Uani 1 1 d U . .
C34 C 0.8042(6) -0.0216(5) 0.0899(4) 0.0131(17) Uani 1 1 d U . .
C35 C 0.8840(7) -0.0702(5) 0.0627(4) 0.0186(18) Uani 1 1 d U . .
H35 H 0.9641 -0.0597 0.0872 0.022 Uiso 1 1 calc R . .
C36 C 0.8474(7) -0.1334(5) 0.0003(4) 0.025(2) Uani 1 1 d U . .
H36 H 0.9028 -0.1658 -0.0183 0.03 Uiso 1 1 calc R . .
C37 C 0.7307(7) -0.1501(5) -0.0353(4) 0.0200(19) Uani 1 1 d U . .
H37 H 0.7076 -0.1926 -0.079 0.024 Uiso 1 1 calc R . .
C38 C 0.6464(6) -0.1054(5) -0.0079(4) 0.0125(17) Uani 1 1 d U . .
C39 C 0.6857(6) -0.0412(4) 0.0550(3) 0.0107(17) Uani 1 1 d U . .
H39 H 0.6295 -0.01 0.0746 0.013 Uiso 1 1 calc R . .
C40 C 0.5139(7) -0.1475(5) -0.1283(3) 0.0185(18) Uani 1 1 d U . .
H40A H 0.437 -0.1387 -0.1484 0.028 Uiso 1 1 calc R . .
H40B H 0.5124 -0.2111 -0.1432 0.028 Uiso 1 1 calc R . .
H40C H 0.5878 -0.1059 -0.1465 0.028 Uiso 1 1 calc R . .
C41 C 0.5209(6) -0.1270(5) -0.0467(4) 0.0130(17) Uani 1 1 d U . .
C42 C 0.3118(7) -0.1181(5) 0.0850(4) 0.0159(18) Uani 1 1 d U . .
C43 C 0.4042(6) -0.0770(5) 0.2152(4) 0.0140(18) Uani 1 1 d U . .
C44 C 0.5186(6) -0.0941(5) 0.2075(4) 0.0167(18) Uani 1 1 d U . .
H44 H 0.5375 -0.12 0.1615 0.02 Uiso 1 1 calc R . .
C45 C 0.6059(7) -0.0735(5) 0.2669(4) 0.0225(19) Uani 1 1 d U . .
H45 H 0.6839 -0.086 0.2621 0.027 Uiso 1 1 calc R . .
C46 C 0.5777(7) -0.0345(5) 0.3331(4) 0.0196(19) Uani 1 1 d U . .
C47 C 0.4653(7) -0.0181(5) 0.3422(4) 0.027(2) Uani 1 1 d U . .
H47 H 0.4473 0.0072 0.3885 0.032 Uiso 1 1 calc R . .
C48 C 0.3775(7) -0.0386(5) 0.2837(4) 0.0204(19) Uani 1 1 d U . .
H48 H 0.2992 -0.0267 0.2897 0.024 Uiso 1 1 calc R . .
N1 N 0.1407(6) 0.3893(4) 0.1357(3) 0.0205(15) Uani 1 1 d U . .
N2 N 0.1806(5) 0.3152(4) 0.4207(3) 0.0189(15) Uani 1 1 d U . .
H2A H 0.1438 0.2567 0.4229 0.023 Uiso 1 1 calc R . .
N3 N 0.2947(5) 0.4541(4) 0.4867(3) 0.0143(14) Uani 1 1 d U . .
N4 N 0.3527(5) 0.5004(4) 0.5542(3) 0.0130(14) Uani 1 1 d U . .
N5 N 0.5421(5) 0.5763(4) 0.2876(3) 0.0165(15) Uani 1 1 d U . .
N6 N 0.5442(5) 0.5356(4) 0.2162(3) 0.0173(15) Uani 1 1 d U . .
N7 N 0.6463(5) 0.4572(4) 0.1373(3) 0.0185(15) Uani 1 1 d U . .
H7 H 0.7198 0.4484 0.1303 0.022 Uiso 1 1 calc R . .
N8 N 0.3055(6) 0.2943(4) -0.1054(3) 0.0234(16) Uani 1 1 d U . .
N9 N 0.8880(6) 0.3047(4) 0.5841(3) 0.0241(16) Uani 1 1 d U . .
N10 N 0.8429(5) 0.3210(4) 0.2857(3) 0.0144(14) Uani 1 1 d U . .
H10 H 0.8437 0.3763 0.2788 0.017 Uiso 1 1 calc R . .
N11 N 0.8261(5) 0.1766(4) 0.2257(3) 0.0149(15) Uani 1 1 d U . .
N12 N 0.8063(5) 0.1200(4) 0.1586(3) 0.0131(14) Uani 1 1 d U . .
N13 N 0.4162(5) -0.1297(4) -0.0169(3) 0.0111(14) Uani 1 1 d U . .
N14 N 0.4200(5) -0.1119(4) 0.0588(3) 0.0137(14) Uani 1 1 d U . .
N15 N 0.3089(5) -0.0971(4) 0.1596(3) 0.0188(15) Uani 1 1 d U . .
H15A H 0.2348 -0.0963 0.1745 0.023 Uiso 1 1 calc R . .
N16 N 0.6684(6) -0.0136(4) 0.3964(3) 0.0255(16) Uani 1 1 d U . .
O1 O 0.1153(5) 0.3225(4) 0.0864(3) 0.0268(13) Uani 1 1 d U . .
O2 O 0.1607(5) 0.4697(3) 0.1251(3) 0.0275(13) Uani 1 1 d U . .
O3 O 0.3326(5) 0.2388(4) -0.1505(3) 0.0289(14) Uani 1 1 d U . .
O4 O 0.2050(5) 0.3116(4) -0.1106(3) 0.0311(14) Uani 1 1 d U . .
O5 O 0.8652(5) 0.2292(3) 0.6042(3) 0.0261(13) Uani 1 1 d U . .
O6 O 0.9106(5) 0.3775(4) 0.6253(3) 0.0330(14) Uani 1 1 d U . .
O7 O 0.6405(5) 0.0194(4) 0.4552(3) 0.0315(14) Uani 1 1 d U . .
O8 O 0.7677(5) -0.0309(4) 0.3874(3) 0.0441(16) Uani 1 1 d U . .
S1 S 0.21122(18) 0.30249(13) 0.55700(10) 0.0210(5) Uani 1 1 d . . .
S2 S 0.77317(17) 0.52161(13) 0.26339(10) 0.0175(5) Uani 1 1 d . . .
S3 S 0.81915(18) 0.31036(13) 0.14444(10) 0.0187(5) Uani 1 1 d . . .
S4 S 0.16161(17) -0.14894(14) 0.04048(10) 0.0194(5) Uani 1 1 d . . .
Zn1 Zn 0.31755(8) 0.42488(6) 0.63927(4) 0.0153(2) Uani 1 1 d . . .
Zn2 Zn 0.76323(8) 0.17329(6) 0.06942(4) 0.0148(2) Uani 1 1 d . . .
C49 C 0.9448(7) 0.2797(5) 0.7885(4) 0.025(2) Uani 1 1 d U . .
H49A H 0.9131 0.3024 0.7478 0.038 Uiso 1 1 calc R . .
H49B H 1.0176 0.3279 0.8142 0.038 Uiso 1 1 calc R . .
H49C H 0.8782 0.2625 0.822 0.038 Uiso 1 1 calc R . .
O9 O 0.9235(5) 0.1210(3) 0.7706(3) 0.0248(13) Uani 1 1 d DU . .
C50 C 0.9840(7) 0.1972(5) 0.7603(4) 0.0169(18) Uani 1 1 d DU . .
C51 C 1.0961(7) 0.2123(5) 0.7180(4) 0.025(2) Uani 1 1 d DU . .
H51A H 1.1128 0.1539 0.7038 0.038 Uiso 1 1 calc R . .
H51B H 1.169 0.2556 0.7476 0.038 Uiso 1 1 calc R . .
H51C H 1.0813 0.2375 0.6743 0.038 Uiso 1 1 calc R . .
C52 C 0.0781(8) -0.0309(5) 0.4252(4) 0.038(2) Uani 1 1 d U . .
H52A H -0.0143 -0.0505 0.42 0.057 Uiso 1 1 calc R . .
H52B H 0.1059 -0.0413 0.4727 0.057 Uiso 1 1 calc R . .
H52C H 0.1098 -0.0662 0.3867 0.057 Uiso 1 1 calc R . .
O10 O 0.0646(5) 0.1163(4) 0.4077(3) 0.0375(15) Uani 1 1 d U . .
C53 C 0.1276(8) 0.0677(6) 0.4197(4) 0.033(2) Uani 1 1 d U . .
C54 C 0.2693(8) 0.1129(6) 0.4310(5) 0.056(3) Uani 1 1 d U . .
H54A H 0.3045 0.1219 0.3839 0.085 Uiso 1 1 calc R . .
H54B H 0.3076 0.0736 0.4543 0.085 Uiso 1 1 calc R . .
H54C H 0.2874 0.1725 0.4621 0.085 Uiso 1 1 calc R . .
O11 O 0.8753(11) 0.4758(8) 0.0532(7) 0.054(4) Uiso 0.5 1 d PD A -1
C55 C 0.9623(14) 0.4973(10) 0.0182(8) 0.032(5) Uiso 0.5 1 d PD A -1
C56 C 1.0323(10) 0.5869(7) 0.0304(6) 0.083(4) Uiso 1 1 d D A -1
H56A H 0.977 0.6249 0.0412 0.124 Uiso 1 1 calc R A -1
H56B H 1.077 0.6031 -0.0128 0.124 Uiso 1 1 calc R A -1
H56C H 1.0938 0.5975 0.0719 0.124 Uiso 1 1 calc R A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 C6 121.8(6) . .
C2 C1 N1 119.0(6) . .
C6 C1 N1 119.2(6) . .
C1 C2 C3 118.5(7) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C2 C3 C4 121.6(7) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C3 C4 C5 119.6(6) . .
C3 C4 N2 116.5(6) . .
C5 C4 N2 123.8(7) . .
C6 C5 C4 119.2(7) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C1 C6 C5 119.3(6) . .
C1 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
N3 C7 N2 118.3(6) . .
N3 C7 S1 130.2(5) . .
N2 C7 S1 111.5(5) . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N4 C9 C10 126.3(6) . .
N4 C9 C8 117.3(6) . .
C10 C9 C8 116.4(6) . .
C15 C10 C11 119.3(6) . .
C15 C10 C9 122.3(6) . .
C11 C10 C9 118.4(6) . .
C10 C11 C12 120.6(7) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 119.2(7) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C14 C13 C12 121.1(6) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 C15 118.7(6) . .
C13 C14 C17 120.8(6) . .
C15 C14 C17 120.4(6) . .
C10 C15 C14 121.0(6) . .
C10 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N5 C17 C14 118.0(6) . .
N5 C17 C16 122.5(6) . .
C14 C17 C16 119.5(6) . .
N6 C18 N7 119.8(6) . .
N6 C18 S2 127.7(6) . .
N7 C18 S2 112.3(5) . .
C20 C19 C24 119.1(7) . .
C20 C19 N7 124.9(7) . .
C24 C19 N7 116.0(6) . .
C21 C20 C19 119.9(7) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C22 C21 C20 119.3(7) . .
C22 C21 H21 120.4 . .
C20 C21 H21 120.4 . .
C21 C22 C23 121.6(7) . .
C21 C22 N8 119.2(6) . .
C23 C22 N8 119.2(6) . .
C24 C23 C22 118.7(7) . .
C24 C23 H23 120.7 . .
C22 C23 H23 120.7 . .
C23 C24 C19 121.4(7) . .
C23 C24 H24 119.3 . .
C19 C24 H24 119.3 . .
C30 C25 C26 121.8(6) . .
C30 C25 N9 119.7(6) . .
C26 C25 N9 118.5(6) . .
C27 C26 C25 118.9(7) . .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
C26 C27 C28 120.4(6) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
N10 C28 C29 124.4(6) . .
N10 C28 C27 115.8(6) . .
C29 C28 C27 119.9(6) . .
C28 C29 C30 119.5(7) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C25 C30 C29 119.4(6) . .
C25 C30 H30 120.3 . .
C29 C30 H30 120.3 . .
N11 C31 N10 119.7(6) . .
N11 C31 S3 127.5(6) . .
N10 C31 S3 112.8(5) . .
C33 C32 H32A 109.5 . .
C33 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C33 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N12 C33 C34 117.2(6) . .
N12 C33 C32 122.8(6) . .
C34 C33 C32 120.0(6) . .
C39 C34 C35 118.8(7) . .
C39 C34 C33 120.0(6) . .
C35 C34 C33 121.2(6) . .
C36 C35 C34 120.2(7) . .
C36 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
C35 C36 C37 120.4(7) . .
C35 C36 H36 119.8 . .
C37 C36 H36 119.8 . .
C36 C37 C38 120.9(7) . .
C36 C37 H37 119.6 . .
C38 C37 H37 119.6 . .
C37 C38 C39 117.8(6) . .
C37 C38 C41 119.2(6) . .
C39 C38 C41 123.0(6) . .
C34 C39 C38 121.9(6) . .
C34 C39 H39 119.1 . .
C38 C39 H39 119.1 . .
C41 C40 H40A 109.5 . .
C41 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C41 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N13 C41 C38 126.1(6) . .
N13 C41 C40 116.8(6) . .
C38 C41 C40 117.1(6) . .
N14 C42 N15 118.0(6) . .
N14 C42 S4 130.0(6) . .
N15 C42 S4 112.0(5) . .
C44 C43 N15 124.7(7) . .
C44 C43 C48 119.4(6) . .
N15 C43 C48 115.9(6) . .
C43 C44 C45 120.1(7) . .
C43 C44 H44 120 . .
C45 C44 H44 120 . .
C46 C45 C44 119.2(7) . .
C46 C45 H45 120.4 . .
C44 C45 H45 120.4 . .
C47 C46 C45 121.7(7) . .
C47 C46 N16 118.6(7) . .
C45 C46 N16 119.6(6) . .
C46 C47 C48 119.8(8) . .
C46 C47 H47 120.1 . .
C48 C47 H47 120.1 . .
C47 C48 C43 119.9(7) . .
C47 C48 H48 120.1 . .
C43 C48 H48 120.1 . .
O2 N1 O1 124.0(6) . .
O2 N1 C1 118.2(6) . .
O1 N1 C1 117.8(6) . .
C7 N2 C4 130.5(6) . .
C7 N2 H2A 114.8 . .
C4 N2 H2A 114.8 . .
C7 N3 N4 114.2(5) . .
C9 N4 N3 117.5(5) . .
C9 N4 Zn1 126.7(5) . .
N3 N4 Zn1 115.6(4) . .
C17 N5 N6 115.2(5) . .
C17 N5 Zn1 126.3(5) . 2_666
N6 N5 Zn1 117.0(4) . 2_666
C18 N6 N5 114.6(6) . .
C18 N7 C19 131.0(6) . .
C18 N7 H7 114.5 . .
C19 N7 H7 114.5 . .
O3 N8 O4 122.2(6) . .
O3 N8 C22 118.9(6) . .
O4 N8 C22 118.9(6) . .
O6 N9 O5 124.3(6) . .
O6 N9 C25 118.0(6) . .
O5 N9 C25 117.7(6) . .
C31 N10 C28 132.2(6) . .
C31 N10 H10 113.9 . .
C28 N10 H10 113.9 . .
C31 N11 N12 114.8(5) . .
C33 N12 N11 116.0(5) . .
C33 N12 Zn2 125.4(5) . .
N11 N12 Zn2 117.0(4) . .
C41 N13 N14 117.9(5) . .
C41 N13 Zn2 126.5(5) . 2_655
N14 N13 Zn2 115.2(4) . 2_655
C42 N14 N13 114.7(6) . .
C42 N15 C43 130.7(6) . .
C42 N15 H15A 114.7 . .
C43 N15 H15A 114.7 . .
O8 N16 O7 123.8(6) . .
O8 N16 C46 117.6(7) . .
O7 N16 C46 118.6(6) . .
C7 S1 Zn1 92.1(2) . .
C18 S2 Zn1 92.6(2) . 2_666
C31 S3 Zn2 93.3(2) . .
C42 S4 Zn2 92.3(3) . 2_655
N5 Zn1 N4 122.6(2) 2_666 .
N5 Zn1 S1 123.62(17) 2_666 .
N4 Zn1 S1 87.62(17) . .
N5 Zn1 S2 86.44(17) 2_666 2_666
N4 Zn1 S2 117.96(16) . 2_666
S1 Zn1 S2 122.61(8) . 2_666
N12 Zn2 N13 122.3(2) . 2_655
N12 Zn2 S4 123.70(16) . 2_655
N13 Zn2 S4 87.55(16) 2_655 2_655
N12 Zn2 S3 85.71(17) . .
N13 Zn2 S3 116.86(16) 2_655 .
S4 Zn2 S3 124.76(8) 2_655 .
C50 C49 H49A 109.5 . .
C50 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C50 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O9 C50 C51 121.4(7) . .
O9 C50 C49 121.1(7) . .
C51 C50 C49 117.4(6) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C53 C52 H52A 109.5 . .
C53 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C53 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O10 C53 C52 125.5(8) . .
O10 C53 C54 116.8(8) . .
C52 C53 C54 117.6(7) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O11 C55 C56 116.4(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.375(9) .
C1 C6 1.387(9) .
C1 N1 1.463(8) .
C2 C3 1.377(9) .
C2 H2 0.95 .
C3 C4 1.377(9) .
C3 H3 0.95 .
C4 C5 1.401(9) .
C4 N2 1.403(8) .
C5 C6 1.393(9) .
C5 H5 0.95 .
C6 H6 0.95 .
C7 N3 1.298(8) .
C7 N2 1.382(8) .
C7 S1 1.749(6) .
C8 C9 1.517(9) .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 N4 1.284(8) .
C9 C10 1.502(8) .
C10 C15 1.380(9) .
C10 C11 1.389(9) .
C11 C12 1.399(9) .
C11 H11 0.95 .
C12 C13 1.392(9) .
C12 H12 0.95 .
C13 C14 1.379(9) .
C13 H13 0.95 .
C14 C15 1.410(8) .
C14 C17 1.474(9) .
C15 H15 0.95 .
C16 C17 1.506(9) .
C16 H16A 0.98 .
C16 H16B 0.98 .
C16 H16C 0.98 .
C17 N5 1.296(8) .
C18 N6 1.299(8) .
C18 N7 1.375(8) .
C18 S2 1.763(7) .
C19 C20 1.388(9) .
C19 C24 1.400(9) .
C19 N7 1.404(8) .
C20 C21 1.386(9) .
C20 H20 0.95 .
C21 C22 1.382(9) .
C21 H21 0.95 .
C22 C23 1.384(9) .
C22 N8 1.453(9) .
C23 C24 1.359(9) .
C23 H23 0.95 .
C24 H24 0.95 .
C25 C30 1.374(9) .
C25 C26 1.386(9) .
C25 N9 1.467(9) .
C26 C27 1.381(9) .
C26 H26 0.95 .
C27 C28 1.397(9) .
C27 H27 0.95 .
C28 N10 1.393(8) .
C28 C29 1.394(9) .
C29 C30 1.398(9) .
C29 H29 0.95 .
C30 H30 0.95 .
C31 N11 1.295(8) .
C31 N10 1.372(8) .
C31 S3 1.756(6) .
C32 C33 1.493(9) .
C32 H32A 0.98 .
C32 H32B 0.98 .
C32 H32C 0.98 .
C33 N12 1.301(8) .
C33 C34 1.478(9) .
C34 C39 1.386(9) .
C34 C35 1.389(9) .
C35 C36 1.377(10) .
C35 H35 0.95 .
C36 C37 1.379(10) .
C36 H36 0.95 .
C37 C38 1.393(9) .
C37 H37 0.95 .
C38 C39 1.394(9) .
C38 C41 1.480(9) .
C39 H39 0.95 .
C40 C41 1.505(9) .
C40 H40A 0.98 .
C40 H40B 0.98 .
C40 H40C 0.98 .
C41 N13 1.297(8) .
C42 N14 1.294(8) .
C42 N15 1.387(8) .
C42 S4 1.747(7) .
C43 C44 1.385(9) .
C43 N15 1.397(8) .
C43 C48 1.411(9) .
C44 C45 1.391(9) .
C44 H44 0.95 .
C45 C46 1.383(10) .
C45 H45 0.95 .
C46 C47 1.360(10) .
C46 N16 1.467(9) .
C47 C48 1.381(10) .
C47 H47 0.95 .
C48 H48 0.95 .
N1 O2 1.239(7) .
N1 O1 1.241(7) .
N2 H2A 0.88 .
N3 N4 1.395(7) .
N4 Zn1 2.072(5) .
N5 N6 1.394(7) .
N5 Zn1 2.054(5) 2_666
N7 H7 0.88 .
N8 O3 1.226(7) .
N8 O4 1.232(7) .
N9 O6 1.226(7) .
N9 O5 1.231(7) .
N10 H10 0.88 .
N11 N12 1.394(7) .
N12 Zn2 2.061(5) .
N13 N14 1.396(7) .
N13 Zn2 2.076(5) 2_655
N15 H15A 0.88 .
N16 O8 1.224(7) .
N16 O7 1.232(7) .
S1 Zn1 2.257(2) .
S2 Zn1 2.276(2) 2_666
S3 Zn2 2.276(2) .
S4 Zn2 2.258(2) 2_655
Zn1 N5 2.054(5) 2_666
Zn1 S2 2.276(2) 2_666
Zn2 N13 2.076(5) 2_655
Zn2 S4 2.258(2) 2_655
C49 C50 1.502(10) .
C49 H49A 0.98 .
C49 H49B 0.98 .
C49 H49C 0.98 .
O9 C50 1.213(7) .
C50 C51 1.470(9) .
C51 H51A 0.98 .
C51 H51B 0.98 .
C51 H51C 0.98 .
C52 C53 1.477(11) .
C52 H52A 0.98 .
C52 H52B 0.98 .
C52 H52C 0.98 .
O10 C53 1.210(8) .
C53 C54 1.518(11) .
C54 H54A 0.98 .
C54 H54B 0.98 .
C54 H54C 0.98 .
O11 C55 1.172(13) .
C55 C56 1.354(15) .
C56 H56A 0.98 .
C56 H56B 0.98 .
C56 H56C 0.98 .
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
N2 H2A O10 0.88 2.06 2.928(8) 169.1 .
N7 H7 O11 0.88 2.26 2.988(13) 140.5 .
N7 H7 S3 0.88 2.72 3.405(6) 135.2 .
N10 H10 S2 0.88 2.64 3.493(6) 162.7 .
N15 H15A O9 0.88 2.02 2.873(7) 161.8 2_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -1.8(11) . .
N1 C1 C2 C3 180.0(6) . .
C1 C2 C3 C4 -0.1(11) . .
C2 C3 C4 C5 1.0(11) . .
C2 C3 C4 N2 177.9(6) . .
C3 C4 C5 C6 -0.2(10) . .
N2 C4 C5 C6 -176.8(6) . .
C2 C1 C6 C5 2.6(10) . .
N1 C1 C6 C5 -179.2(6) . .
C4 C5 C6 C1 -1.6(10) . .
N4 C9 C10 C15 -37.7(10) . .
C8 C9 C10 C15 143.9(7) . .
N4 C9 C10 C11 142.5(7) . .
C8 C9 C10 C11 -36.0(9) . .
C15 C10 C11 C12 2.5(10) . .
C9 C10 C11 C12 -177.6(6) . .
C10 C11 C12 C13 -1.3(10) . .
C11 C12 C13 C14 -1.3(10) . .
C12 C13 C14 C15 2.7(10) . .
C12 C13 C14 C17 -177.5(6) . .
C11 C10 C15 C14 -1.1(10) . .
C9 C10 C15 C14 179.0(6) . .
C13 C14 C15 C10 -1.5(10) . .
C17 C14 C15 C10 178.7(6) . .
C13 C14 C17 N5 139.9(7) . .
C15 C14 C17 N5 -40.3(9) . .
C13 C14 C17 C16 -38.7(9) . .
C15 C14 C17 C16 141.1(6) . .
C24 C19 C20 C21 2.0(10) . .
N7 C19 C20 C21 -179.7(6) . .
C19 C20 C21 C22 -0.5(10) . .
C20 C21 C22 C23 -1.2(10) . .
C20 C21 C22 N8 178.0(6) . .
C21 C22 C23 C24 1.3(10) . .
N8 C22 C23 C24 -177.9(6) . .
C22 C23 C24 C19 0.2(10) . .
C20 C19 C24 C23 -1.9(10) . .
N7 C19 C24 C23 179.7(6) . .
C30 C25 C26 C27 1.0(11) . .
N9 C25 C26 C27 -177.1(6) . .
C25 C26 C27 C28 0.5(10) . .
C26 C27 C28 N10 178.4(6) . .
C26 C27 C28 C29 -1.4(10) . .
N10 C28 C29 C30 -178.9(6) . .
C27 C28 C29 C30 0.9(10) . .
C26 C25 C30 C29 -1.5(11) . .
N9 C25 C30 C29 176.6(6) . .
C28 C29 C30 C25 0.5(10) . .
N12 C33 C34 C39 -39.0(9) . .
C32 C33 C34 C39 141.5(7) . .
N12 C33 C34 C35 143.7(7) . .
C32 C33 C34 C35 -35.9(9) . .
C39 C34 C35 C36 2.9(10) . .
C33 C34 C35 C36 -179.6(6) . .
C34 C35 C36 C37 -0.8(11) . .
C35 C36 C37 C38 -1.8(11) . .
C36 C37 C38 C39 2.2(10) . .
C36 C37 C38 C41 -178.5(6) . .
C35 C34 C39 C38 -2.5(10) . .
C33 C34 C39 C38 180.0(6) . .
C37 C38 C39 C34 0.0(10) . .
C41 C38 C39 C34 -179.3(6) . .
C37 C38 C41 N13 144.9(7) . .
C39 C38 C41 N13 -35.9(10) . .
C37 C38 C41 C40 -35.3(9) . .
C39 C38 C41 C40 144.0(6) . .
N15 C43 C44 C45 -178.3(6) . .
C48 C43 C44 C45 0.0(10) . .
C43 C44 C45 C46 -1.0(10) . .
C44 C45 C46 C47 1.9(11) . .
C44 C45 C46 N16 179.2(6) . .
C45 C46 C47 C48 -1.6(11) . .
N16 C46 C47 C48 -179.0(6) . .
C46 C47 C48 C43 0.6(11) . .
C44 C43 C48 C47 0.2(10) . .
N15 C43 C48 C47 178.7(6) . .
C2 C1 N1 O2 -173.5(6) . .
C6 C1 N1 O2 8.2(9) . .
C2 C1 N1 O1 4.1(9) . .
C6 C1 N1 O1 -174.2(6) . .
N3 C7 N2 C4 -2.7(11) . .
S1 C7 N2 C4 178.9(6) . .
C3 C4 N2 C7 158.4(7) . .
C5 C4 N2 C7 -24.9(11) . .
N2 C7 N3 N4 -176.0(6) . .
S1 C7 N3 N4 2.0(9) . .
C10 C9 N4 N3 1.5(10) . .
C8 C9 N4 N3 179.9(6) . .
C10 C9 N4 Zn1 -172.8(5) . .
C8 C9 N4 Zn1 5.6(9) . .
C7 N3 N4 C9 -179.6(6) . .
C7 N3 N4 Zn1 -4.8(7) . .
C14 C17 N5 N6 173.6(5) . .
C16 C17 N5 N6 -7.9(9) . .
C14 C17 N5 Zn1 -20.8(9) . 2_666
C16 C17 N5 Zn1 157.7(5) . 2_666
N7 C18 N6 N5 175.1(6) . .
S2 C18 N6 N5 -8.9(9) . .
C17 N5 N6 C18 164.4(6) . .
Zn1 N5 N6 C18 -2.7(7) 2_666 .
N6 C18 N7 C19 -11.9(11) . .
S2 C18 N7 C19 171.5(6) . .
C20 C19 N7 C18 11.6(11) . .
C24 C19 N7 C18 -170.0(6) . .
C21 C22 N8 O3 -175.8(6) . .
C23 C22 N8 O3 3.4(9) . .
C21 C22 N8 O4 2.7(9) . .
C23 C22 N8 O4 -178.1(6) . .
C30 C25 N9 O6 175.8(6) . .
C26 C25 N9 O6 -6.0(10) . .
C30 C25 N9 O5 -7.2(10) . .
C26 C25 N9 O5 170.9(6) . .
N11 C31 N10 C28 -0.4(11) . .
S3 C31 N10 C28 -178.3(6) . .
C29 C28 N10 C31 -3.7(11) . .
C27 C28 N10 C31 176.5(7) . .
N10 C31 N11 N12 177.9(5) . .
S3 C31 N11 N12 -4.4(9) . .
C34 C33 N12 N11 170.6(5) . .
C32 C33 N12 N11 -9.9(9) . .
C34 C33 N12 Zn2 -24.3(8) . .
C32 C33 N12 Zn2 155.3(5) . .
C31 N11 N12 C33 159.4(6) . .
C31 N11 N12 Zn2 -7.1(7) . .
C38 C41 N13 N14 -0.8(10) . .
C40 C41 N13 N14 179.3(5) . .
C38 C41 N13 Zn2 -172.9(5) . 2_655
C40 C41 N13 Zn2 7.2(8) . 2_655
N15 C42 N14 N13 -177.0(5) . .
S4 C42 N14 N13 2.3(9) . .
C41 N13 N14 C42 -178.2(6) . .
Zn2 N13 N14 C42 -5.2(7) 2_655 .
N14 C42 N15 C43 -6.6(11) . .
S4 C42 N15 C43 174.0(6) . .
C44 C43 N15 C42 -15.4(11) . .
C48 C43 N15 C42 166.2(7) . .
C47 C46 N16 O8 178.3(7) . .
C45 C46 N16 O8 0.9(10) . .
C47 C46 N16 O7 -1.2(10) . .
C45 C46 N16 O7 -178.5(6) . .
N3 C7 S1 Zn1 1.5(7) . .
N2 C7 S1 Zn1 179.6(5) . .
N6 C18 S2 Zn1 13.5(6) . 2_666
N7 C18 S2 Zn1 -170.3(5) . 2_666
N11 C31 S3 Zn2 11.4(6) . .
N10 C31 S3 Zn2 -170.9(5) . .
N14 C42 S4 Zn2 1.4(7) . 2_655
N15 C42 S4 Zn2 -179.3(5) . 2_655
C9 N4 Zn1 N5 -51.9(6) . 2_666
N3 N4 Zn1 N5 133.8(4) . 2_666
C9 N4 Zn1 S1 179.0(6) . .
N3 N4 Zn1 S1 4.7(4) . .
C9 N4 Zn1 S2 53.0(6) . 2_666
N3 N4 Zn1 S2 -121.4(4) . 2_666
C7 S1 Zn1 N5 -131.1(3) . 2_666
C7 S1 Zn1 N4 -2.8(3) . .
C7 S1 Zn1 S2 119.2(2) . 2_666
C33 N12 Zn2 N13 87.0(6) . 2_655
N11 N12 Zn2 N13 -108.0(4) . 2_655
C33 N12 Zn2 S4 -24.2(6) . 2_655
N11 N12 Zn2 S4 140.8(4) . 2_655
C33 N12 Zn2 S3 -153.8(6) . .
N11 N12 Zn2 S3 11.3(4) . .
C31 S3 Zn2 N12 -9.8(3) . .
C31 S3 Zn2 N13 114.5(3) . 2_655
C31 S3 Zn2 S4 -138.5(2) . 2_655
