#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/34/4513438.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_4513438
loop_
_publ_author_name
'Srivastava, Sumit'
'Aggarwal, Himanshu'
'Gupta, Rajeev'
_publ_section_title
;
 Three-Dimensional Heterometallic Coordination Networks: Syntheses,
 Crystal Structures, Topologies, and Heterogeneous Catalysis
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4110
_journal_paper_doi               10.1021/acs.cgd.5b00697
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety
'C42 H21 Co N6 O20 Zn3, O1.16, C3 H8 O, 7.84(O) '
_chemical_formula_sum            'C45 H29 Co N6 O30 Zn3'
_chemical_formula_weight         1388.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.363(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0290(4)
_cell_length_b                   19.2206(6)
_cell_length_c                   21.3862(11)
_cell_measurement_temperature    293(2)
_cell_volume                     5436.1(4)
_computing_cell_refinement       'X-calibur s SAINT'
_computing_data_collection       'Xcalibur, Sapphire3'
_computing_data_reduction        'X-calibur s SAINT'
_computing_molecular_graphics    'Oxford SHELXTL'
_computing_publication_material  'Oxford SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldirck, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'xcalibur sapphire3'
_diffrn_measurement_method       'ω scans'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46155
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.708
_exptl_absorpt_correction_T_max  0.7263
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         9559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0576P)²+11.4973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                8693
_reflns_number_total             9559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00697_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 4513435--4513438.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4513438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn3 Zn -0.21229(3) -0.06830(2) -0.13213(2) 0.02174(11) Uani 1 1 d . . .
Zn1 Zn -0.04300(3) -0.12570(2) -0.57543(2) 0.02692(12) Uani 1 1 d . . .
Zn2 Zn -0.24981(3) -0.21938(2) -0.60348(2) 0.02336(11) Uani 1 1 d . . .
Co1 Co 0.24228(3) -0.17996(2) -0.19582(2) 0.01560(11) Uani 1 1 d . . .
O1 O 0.1603(2) 0.01979(14) -0.21244(17) 0.0463(8) Uani 1 1 d . . .
O13 O -0.3538(2) 0.00491(14) -0.21232(17) 0.0407(7) Uani 1 1 d . . .
O12 O -0.35573(17) -0.09747(12) -0.16872(13) 0.0247(5) Uani 1 1 d . . .
O8 O -0.1417(2) 0.00517(14) -0.06418(14) 0.0331(6) Uani 1 1 d . . .
O5 O -0.1564(2) -0.07411(16) -0.19820(14) 0.0361(6) Uani 1 1 d . . .
O9 O -0.15490(18) -0.16212(13) -0.08050(14) 0.0272(5) Uani 1 1 d . . .
O7 O -0.2490(3) -0.01165(17) -0.02188(18) 0.0516(9) Uani 1 1 d . . .
O15 O -0.8212(2) 0.07945(15) -0.36863(17) 0.0400(7) Uani 1 1 d . . .
O14 O -0.6817(2) 0.12969(13) -0.35656(16) 0.0346(6) Uani 1 1 d . . .
O4 O -0.2694(3) -0.1404(2) -0.28244(18) 0.0598(10) Uani 1 1 d . . .
O18 O -0.0351(3) -0.1262(2) -0.67054(16) 0.0560(9) Uani 1 1 d . . .
O17 O 0.0295(3) -0.02634(16) -0.5502(2) 0.0577(9) Uani 1 1 d . . .
O19 O -0.3529(2) -0.28116(14) -0.59575(17) 0.0392(7) Uani 1 1 d . . .
O20 O -0.3163(2) -0.25399(17) -0.71360(16) 0.0491(8) Uani 1 1 d . . .
O3 O -0.1920(2) -0.18693(14) -0.49747(13) 0.0306(6) Uani 1 1 d . . .
O2 O -0.0567(2) -0.12743(14) -0.48469(13) 0.0316(6) Uani 1 1 d . . .
O6 O 0.2564(2) -0.29345(16) -0.03426(16) 0.0448(8) Uani 1 1 d . . .
O10 O -0.10958(18) -0.26552(12) -0.09802(13) 0.0246(5) Uani 1 1 d . . .
O11 O -0.7736(2) -0.19121(16) -0.38735(14) 0.0388(7) Uani 1 1 d . . .
O16 O 0.0984(2) -0.16400(16) -0.52014(14) 0.0373(7) Uani 1 1 d . . .
N1 N 0.3427(2) -0.11312(14) -0.13586(14) 0.0198(6) Uani 1 1 d . . .
N2 N 0.1556(2) -0.09927(15) -0.22332(14) 0.0202(6) Uani 1 1 d . . .
N3 N 0.3346(2) -0.25856(14) -0.16254(15) 0.0218(6) Uani 1 1 d . . .
N4 N 0.2143(2) -0.20902(14) -0.11941(15) 0.0190(6) Uani 1 1 d . . .
N5 N -0.8571(2) -0.24240(15) -0.26560(15) 0.0220(6) Uani 1 1 d . . .
N6 N -0.7279(2) -0.16080(14) -0.27277(14) 0.0179(6) Uani 1 1 d . . .
C1 C 0.4408(3) -0.1257(2) -0.09207(18) 0.0258(8) Uani 1 1 d . . .
H1 H 0.4622 -0.1714 -0.0796 0.031 Uiso 1 1 calc R . .
C2 C 0.5107(3) -0.0728(2) -0.0650(2) 0.0354(9) Uani 1 1 d . . .
H2 H 0.5785 -0.0827 -0.0349 0.043 Uiso 1 1 calc R . .
C3 C 0.4791(3) -0.0054(2) -0.0829(2) 0.0409(10) Uani 1 1 d . . .
H3 H 0.5257 0.0308 -0.0669 0.049 Uiso 1 1 calc R . .
C4 C 0.3775(3) 0.0085(2) -0.1249(2) 0.0355(9) Uani 1 1 d . . .
H4 H 0.3544 0.0540 -0.1356 0.043 Uiso 1 1 calc R . .
C5 C 0.3110(3) -0.04688(18) -0.15068(18) 0.0236(7) Uani 1 1 d . . .
C6 C 0.2000(3) -0.03867(18) -0.19893(19) 0.0262(8) Uani 1 1 d . . .
C7 C 0.0500(3) -0.10273(18) -0.27043(18) 0.0224(7) Uani 1 1 d . . .
C8 C 0.0144(3) -0.11668(18) -0.34175(18) 0.0227(7) Uani 1 1 d . . .
H8 H 0.0593 -0.1160 -0.3602 0.027 Uiso 1 1 calc R . .
C9 C -0.0863(3) -0.13166(17) -0.38625(18) 0.0219(7) Uani 1 1 d . . .
C10 C -0.1539(3) -0.13081(19) -0.35887(18) 0.0248(7) Uani 1 1 d . . .
H10 H -0.2211 -0.1434 -0.3874 0.030 Uiso 1 1 calc R . .
C11 C -0.1203(3) -0.11094(19) -0.28836(19) 0.0249(7) Uani 1 1 d . . .
C12 C -0.0187(3) -0.09672(18) -0.24484(18) 0.0236(7) Uani 1 1 d . . .
H12 H 0.0035 -0.0830 -0.1980 0.028 Uiso 1 1 calc R . .
C13 C -0.1155(3) -0.15027(18) -0.46291(18) 0.0228(7) Uani 1 1 d . . .
C14 C -0.1896(3) -0.1086(2) -0.25537(19) 0.0294(8) Uani 1 1 d . . .
C15 C 0.3983(3) -0.27986(18) -0.1865(2) 0.0276(8) Uani 1 1 d . . .
H15 H 0.3978 -0.2566 -0.2248 0.033 Uiso 1 1 calc R . .
C16 C 0.4634(4) -0.3341(2) -0.1570(3) 0.0438(11) Uani 1 1 d . . .
H16 H 0.5073 -0.3471 -0.1742 0.053 Uiso 1 1 calc R . .
C17 C 0.4627(5) -0.3692(3) -0.1012(4) 0.074(2) Uani 1 1 d . . .
H17 H 0.5071 -0.4059 -0.0795 0.089 Uiso 1 1 calc R . .
C18 C 0.3954(5) -0.3492(3) -0.0777(3) 0.0638(17) Uani 1 1 d . . .
H18 H 0.3924 -0.3733 -0.0411 0.077 Uiso 1 1 calc R . .
C19 C 0.3333(3) -0.29344(19) -0.1088(2) 0.0291(8) Uani 1 1 d . . .
C20 C 0.2626(3) -0.26501(19) -0.08469(19) 0.0259(8) Uani 1 1 d . . .
C21 C 0.1534(3) -0.17481(17) -0.09330(17) 0.0183(7) Uani 1 1 d . . .
C22 C 0.1884(3) -0.11451(18) -0.05376(18) 0.0214(7) Uani 1 1 d . . .
H22 H 0.2489 -0.0950 -0.0471 0.026 Uiso 1 1 calc R . .
C23 C 0.1345(3) -0.08268(17) -0.02371(17) 0.0210(7) Uani 1 1 d . . .
C24 C 0.0432(3) -0.11075(17) -0.03506(17) 0.0202(7) Uani 1 1 d . . .
H24 H 0.0064 -0.0894 -0.0157 0.024 Uiso 1 1 calc R . .
C25 C 0.0066(2) -0.17094(16) -0.07552(17) 0.0177(7) Uani 1 1 d . . .
C26 C 0.0615(3) -0.20291(16) -0.10418(17) 0.0182(7) Uani 1 1 d . . .
H26 H 0.0371 -0.2434 -0.1308 0.022 Uiso 1 1 calc R . .
C28 C -0.0913(2) -0.20071(18) -0.08540(17) 0.0202(7) Uani 1 1 d . . .
C29 C -0.9279(3) -0.2800(2) -0.2601(2) 0.0379(10) Uani 1 1 d . . .
H29 H -0.9317 -0.2783 -0.2179 0.045 Uiso 1 1 calc R . .
C30 C -0.9953(4) -0.3210(3) -0.3146(3) 0.0609(16) Uani 1 1 d . . .
H30 H -1.0446 -0.3459 -0.3096 0.073 Uiso 1 1 calc R . .
C31 C -0.9890(4) -0.3251(3) -0.3768(3) 0.0665(18) Uani 1 1 d . . .
H31 H -1.0341 -0.3525 -0.4143 0.080 Uiso 1 1 calc R . .
C32 C -0.9151(4) -0.2879(3) -0.3823(2) 0.0471(12) Uani 1 1 d . . .
H32 H -0.9081 -0.2907 -0.4232 0.057 Uiso 1 1 calc R . .
C33 C -0.8520(3) -0.24672(19) -0.32671(19) 0.0264(8) Uani 1 1 d . . .
C34 C -0.7793(3) -0.19687(19) -0.33144(18) 0.0233(7) Uani 1 1 d . . .
C35 C -0.6714(2) -0.10230(17) -0.27673(17) 0.0184(7) Uani 1 1 d . . .
C36 C -0.5671(2) -0.10367(17) -0.24341(17) 0.0185(7) Uani 1 1 d . . .
H36 H -0.5324 -0.1435 -0.2197 0.022 Uiso 1 1 calc R . .
C37 C -0.5146(2) -0.04542(17) -0.24548(18) 0.0197(7) Uani 1 1 d . . .
C38 C -0.5666(3) 0.01377(17) -0.28100(18) 0.0223(7) Uani 1 1 d . . .
H38 H -0.5311 0.0527 -0.2825 0.027 Uiso 1 1 calc R . .
C40 C -0.7230(3) -0.04326(17) -0.31233(18) 0.0210(7) Uani 1 1 d . . .
H39 H -0.7933 -0.0429 -0.3352 0.025 Uiso 1 1 calc R . .
C41 C -0.4009(3) -0.04502(18) -0.20725(19) 0.0229(7) Uani 1 1 d . . .
C39 C -0.6709(3) 0.01531(17) -0.31416(18) 0.0203(7) Uani 1 1 d . . .
C42 C -0.7295(3) 0.07970(18) -0.34977(18) 0.0230(7) Uani 1 1 d . . .
C27 C -0.1790(3) 0.02018(19) -0.0235(2) 0.0284(8) Uani 1 1 d . . .
O21 O 0.4822(4) -0.2556(3) -0.3079(3) 0.0903(14) Uani 1 1 d . . .
HW1 H 0.4958 -0.2229 -0.3266 0.135 Uiso 1 1 calc R . .
O28 O 0.3720(4) -0.3676(3) 0.0842(2) 0.1029(19) Uani 1 1 d . . .
O23 O -1.2088(4) -0.4033(3) -0.4116(3) 0.0818(17) Uani 0.842(7) 1 d P A 1
O23' O -1.263(2) -0.3510(15) -0.4531(14) 0.0818(17) Uani 0.158(7) 1 d P . 2
O24 O -0.3115(7) -0.2858(3) -0.4623(3) 0.146(3) Uani 1 1 d . . .
O25 O 0.2355(5) -0.0169(3) -0.5093(4) 0.135(2) Uani 1 1 d . . .
O26 O -0.2210(6) 0.0748(3) -0.2549(5) 0.170(4) Uani 1 1 d . . .
O27 O 0.1495(6) -0.0808(4) -0.6460(5) 0.110(3) Uani 0.744(8) 1 d P B 1
O27' O 0.0685(17) -0.0503(13) -0.6999(14) 0.110(3) Uani 0.256(8) 1 d P B 2
C45 C 0.4744(12) -0.3182(5) -0.3465(5) 0.169(6) Uani 1 1 d . . .
H45 H 0.5265 -0.3506 -0.3145 0.203 Uiso 1 1 calc R . .
C44 C 0.3662(7) -0.3495(4) -0.3643(5) 0.121(3) Uani 1 1 d . . .
H46A H 0.3619 -0.3544 -0.3211 0.182 Uiso 1 1 calc R . .
H46B H 0.3578 -0.3942 -0.3864 0.182 Uiso 1 1 calc R . .
H46C H 0.3139 -0.3187 -0.3960 0.182 Uiso 1 1 calc R . .
C43 C 0.4933(8) -0.3040(5) -0.4077(5) 0.139(4) Uani 1 1 d . . .
H47A H 0.5607 -0.2865 -0.3904 0.209 Uiso 1 1 calc R . .
H47B H 0.4456 -0.2701 -0.4384 0.209 Uiso 1 1 calc R . .
H47C H 0.4856 -0.3463 -0.4337 0.209 Uiso 1 1 calc R . .
O22 O 0.5550(6) -0.4165(8) 0.1052(5) 0.296(8) Uani 1 1 d . . .
O29 O 0.5988(9) -0.4845(6) 0.0260(8) 0.282(7) Uani 1 1 d . . .
O30 O -0.2192(9) -0.1824(7) -0.7887(6) 0.253(6) Uani 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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
O8 Zn3 O5 108.19(12) . .
O8 Zn3 O12 127.11(10) . .
O5 Zn3 O12 117.06(11) . .
O8 Zn3 O9 107.02(11) . .
O5 Zn3 O9 97.00(11) . .
O12 Zn3 O9 93.61(10) . .
O8 Zn3 O13 95.18(11) . .
O5 Zn3 O13 93.16(11) . .
O12 Zn3 O13 57.88(9) . .
O9 Zn3 O13 151.16(9) . .
O8 Zn3 C41 113.14(11) . .
O5 Zn3 C41 106.55(11) . .
O12 Zn3 C41 29.51(10) . .
O9 Zn3 C41 123.00(10) . .
O13 Zn3 C41 28.37(10) . .
O16 Zn1 O15 174.96(12) . 3_454
O16 Zn1 O2 89.46(11) . .
O15 Zn1 O2 92.30(12) 3_454 .
O16 Zn1 O18 92.17(12) . .
O15 Zn1 O18 86.24(13) 3_454 .
O2 Zn1 O18 177.48(13) . .
O16 Zn1 O17 84.80(14) . .
O15 Zn1 O17 90.40(13) 3_454 .
O2 Zn1 O17 92.50(12) . .
O18 Zn1 O17 89.56(15) . .
O16 Zn1 O10 91.36(11) . 4
O15 Zn1 O10 93.44(11) 3_454 4
O2 Zn1 O10 87.37(10) . 4
O18 Zn1 O10 90.68(12) . 4
O17 Zn1 O10 176.16(12) . 4
O14 Zn2 O19 106.56(11) 3_454 .
O14 Zn2 O10 116.85(10) 3_454 4
O19 Zn2 O10 135.34(10) . 4
O14 Zn2 O3 94.07(12) 3_454 .
O19 Zn2 O3 91.49(11) . .
O10 Zn2 O3 95.32(10) 4 .
O14 Zn2 O20 85.53(12) 3_454 .
O19 Zn2 O20 86.18(13) . .
O10 Zn2 O20 87.13(11) 4 .
O3 Zn2 O20 177.42(12) . .
N2 Co1 N1 82.51(12) . .
N2 Co1 N6 89.06(11) . 1_655
N1 Co1 N6 90.81(11) . 1_655
N2 Co1 N3 176.51(12) . .
N1 Co1 N3 94.41(12) . .
N6 Co1 N3 92.63(11) 1_655 .
N2 Co1 N5 95.78(12) . 1_655
N1 Co1 N5 173.09(12) . 1_655
N6 Co1 N5 82.46(11) 1_655 1_655
N3 Co1 N5 87.47(12) . 1_655
N2 Co1 N4 95.87(11) . .
N1 Co1 N4 92.63(11) . .
N6 Co1 N4 174.32(11) 1_655 .
N3 Co1 N4 82.60(11) . .
N5 Co1 N4 94.20(12) 1_655 .
C41 O13 Zn3 80.4(2) . .
C41 O12 Zn3 100.1(2) . .
C27 O8 Zn3 114.5(2) . .
C14 O5 Zn3 128.2(3) . .
C28 O9 Zn3 127.6(2) . .
C42 O15 Zn1 148.0(2) . 3_454
C42 O14 Zn2 120.6(2) . 3_454
C13 O3 Zn2 126.8(2) . .
C13 O2 Zn1 139.6(2) . .
C28 O10 Zn2 105.0(2) . 4_556
C28 O10 Zn1 145.6(2) . 4_556
Zn2 O10 Zn1 102.51(9) 4_556 4_556
C1 N1 C5 119.0(3) . .
C1 N1 Co1 126.7(2) . .
C5 N1 Co1 113.3(2) . .
C6 N2 C7 120.4(3) . .
C6 N2 Co1 116.6(2) . .
C7 N2 Co1 122.9(2) . .
C19 N3 C15 118.5(3) . .
C19 N3 Co1 113.9(2) . .
C15 N3 Co1 127.6(2) . .
C20 N4 C21 116.0(3) . .
C20 N4 Co1 115.2(2) . .
C21 N4 Co1 128.6(2) . .
C29 N5 C33 117.8(3) . .
C29 N5 Co1 128.3(2) . 1_455
C33 N5 Co1 113.9(2) . 1_455
C34 N6 C35 116.9(3) . .
C34 N6 Co1 116.3(2) . 1_455
C35 N6 Co1 125.6(2) . 1_455
N1 C1 C2 121.9(4) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C3 C2 C1 119.1(4) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 119.6(4) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C3 C4 C5 118.5(4) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
N1 C5 C4 121.7(3) . .
N1 C5 C6 114.7(3) . .
C4 C5 C6 123.5(3) . .
O1 C6 N2 127.6(4) . .
O1 C6 C5 120.8(3) . .
N2 C6 C5 111.6(3) . .
C8 C7 C12 118.9(3) . .
C8 C7 N2 120.5(3) . .
C12 C7 N2 120.5(3) . .
C7 C8 C9 121.5(3) . .
C7 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
C8 C9 C10 119.1(3) . .
C8 C9 C13 116.8(3) . .
C10 C9 C13 124.0(3) . .
C9 C10 C11 119.6(3) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C12 C11 C10 119.8(3) . .
C12 C11 C14 117.7(3) . .
C10 C11 C14 122.4(3) . .
C7 C12 C11 120.6(3) . .
C7 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
O3 C13 O2 126.1(3) . .
O3 C13 C9 118.9(3) . .
O2 C13 C9 115.0(3) . .
O4 C14 O5 124.7(3) . .
O4 C14 C11 120.2(3) . .
O5 C14 C11 115.0(3) . .
N3 C15 C16 122.7(4) . .
N3 C15 H15 118.7 . .
C16 C15 H15 118.7 . .
C15 C16 C17 118.6(4) . .
C15 C16 H16 120.7 . .
C17 C16 H16 120.7 . .
C16 C17 C18 119.1(4) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
C19 C18 C17 119.4(4) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
N3 C19 C18 121.6(3) . .
N3 C19 C20 114.7(3) . .
C18 C19 C20 123.6(3) . .
O6 C20 N4 126.7(3) . .
O6 C20 C19 119.8(3) . .
N4 C20 C19 113.5(3) . .
C22 C21 C26 119.1(3) . .
C22 C21 N4 119.5(3) . .
C26 C21 N4 121.3(3) . .
C21 C22 C23 121.0(3) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C24 C23 C22 119.6(3) . .
C24 C23 C27 121.0(3) . 3
C22 C23 C27 119.3(3) . 3
C23 C24 C25 120.0(3) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C25 C24 120.0(3) . .
C26 C25 C28 121.4(3) . .
C24 C25 C28 118.6(3) . .
C25 C26 C21 120.4(3) . .
C25 C26 H26 119.8 . .
C21 C26 H26 119.8 . .
O9 C28 O10 119.9(3) . .
O9 C28 C25 120.0(3) . .
O10 C28 C25 120.1(3) . .
N5 C29 C30 122.2(4) . .
N5 C29 H29 118.9 . .
C30 C29 H29 118.9 . .
C29 C30 C31 119.4(4) . .
C29 C30 H30 120.3 . .
C31 C30 H30 120.3 . .
C32 C31 C30 118.9(4) . .
C32 C31 H31 120.6 . .
C30 C31 H31 120.6 . .
C33 C32 C31 118.8(4) . .
C33 C32 H32 120.6 . .
C31 C32 H32 120.6 . .
N5 C33 C32 122.9(3) . .
N5 C33 C34 114.0(3) . .
C32 C33 C34 122.7(3) . .
O11 C34 N6 126.4(3) . .
O11 C34 C33 120.5(3) . .
N6 C34 C33 113.0(3) . .
C40 C35 C36 120.2(3) . .
C40 C35 N6 118.9(3) . .
C36 C35 N6 120.9(3) . .
C35 C36 C37 119.6(3) . .
C35 C36 H36 120.2 . .
C37 C36 H36 120.2 . .
C36 C37 C38 120.0(3) . .
C36 C37 C41 120.4(3) . .
C38 C37 C41 119.6(3) . .
C39 C38 C37 120.5(3) . .
C39 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C35 C40 C39 120.5(3) . .
C35 C40 H39 119.7 . .
C39 C40 H39 119.7 . .
O13 C41 O12 121.6(3) . .
O13 C41 C37 120.7(3) . .
O12 C41 C37 117.8(3) . .
O13 C41 Zn3 71.2(2) . .
O12 C41 Zn3 50.37(16) . .
C37 C41 Zn3 168.1(2) . .
C38 C39 C40 119.2(3) . .
C38 C39 C42 121.9(3) . .
C40 C39 C42 118.9(3) . .
O15 C42 O14 125.3(3) . .
O15 C42 C39 117.1(3) . .
O14 C42 C39 117.6(3) . .
O7 C27 O8 124.5(3) . .
O7 C27 C23 119.4(3) . 3
O8 C27 C23 116.1(3) . 3
C45 O21 HW1 109.5 . .
O21 C45 C43 110.8(8) . .
O21 C45 C44 104.3(9) . .
C43 C45 C44 117.1(10) . .
O21 C45 H45 108.1 . .
C43 C45 H45 108.1 . .
C44 C45 H45 108.1 . .
C45 C44 H46A 109.5 . .
C45 C44 H46B 109.5 . .
H46A C44 H46B 109.5 . .
C45 C44 H46C 109.5 . .
H46A C44 H46C 109.5 . .
H46B C44 H46C 109.5 . .
C45 C43 H47A 109.5 . .
C45 C43 H47B 109.5 . .
H47A C43 H47B 109.5 . .
C45 C43 H47C 109.5 . .
H47A C43 H47C 109.5 . .
H47B C43 H47C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn3 O8 1.941(2) .
Zn3 O5 1.960(2) .
Zn3 O12 1.993(2) .
Zn3 O9 2.076(3) .
Zn3 O13 2.445(3) .
Zn3 C41 2.547(3) .
Zn1 O16 2.017(3) .
Zn1 O15 2.017(3) 3_454
Zn1 O2 2.047(2) .
Zn1 O18 2.093(3) .
Zn1 O17 2.137(3) .
Zn1 O10 2.269(2) 4
Zn2 O14 1.981(2) 3_454
Zn2 O19 2.021(3) .
Zn2 O10 2.075(2) 4
Zn2 O3 2.101(2) .
Zn2 O20 2.180(3) .
Co1 N2 1.929(3) .
Co1 N1 1.933(3) .
Co1 N6 1.936(3) 1_655
Co1 N3 1.943(3) .
Co1 N5 1.944(3) 1_655
Co1 N4 1.953(3) .
O1 C6 1.241(4) .
O13 C41 1.227(4) .
O12 C41 1.275(4) .
O8 C27 1.272(4) .
O5 C14 1.266(5) .
O9 C28 1.254(4) .
O7 C27 1.232(5) .
O15 C42 1.238(4) .
O15 Zn1 2.017(3) 3_454
O14 C42 1.249(4) .
O14 Zn2 1.981(2) 3_454
O4 C14 1.220(5) .
O3 C13 1.248(4) .
O2 C13 1.258(4) .
O6 C20 1.252(4) .
O10 C28 1.277(4) .
O10 Zn2 2.075(2) 4_556
O10 Zn1 2.269(2) 4_556
O11 C34 1.243(4) .
N1 C1 1.340(5) .
N1 C5 1.344(5) .
N2 C6 1.320(5) .
N2 C7 1.421(4) .
N3 C19 1.338(5) .
N3 C15 1.347(4) .
N4 C20 1.313(5) .
N4 C21 1.438(4) .
N5 C29 1.337(5) .
N5 C33 1.348(4) .
N5 Co1 1.944(3) 1_455
N6 C34 1.316(4) .
N6 C35 1.435(4) .
N6 Co1 1.936(3) 1_455
C1 C2 1.376(5) .
C1 H1 0.9300 .
C2 C3 1.371(6) .
C2 H2 0.9300 .
C3 C4 1.380(6) .
C3 H3 0.9300 .
C4 C5 1.383(5) .
C4 H4 0.9300 .
C5 C6 1.495(5) .
C7 C8 1.382(5) .
C7 C12 1.384(5) .
C8 C9 1.383(5) .
C8 H8 0.9300 .
C9 C10 1.394(5) .
C9 C13 1.525(5) .
C10 C11 1.397(5) .
C10 H10 0.9300 .
C11 C12 1.387(5) .
C11 C14 1.512(5) .
C12 H12 0.9300 .
C15 C16 1.362(6) .
C15 H15 0.9300 .
C16 C17 1.376(7) .
C16 H16 0.9300 .
C17 C18 1.380(7) .
C17 H17 0.9300 .
C18 C19 1.368(6) .
C18 H18 0.9300 .
C19 C20 1.488(5) .
C21 C22 1.383(5) .
C21 C26 1.395(5) .
C22 C23 1.392(5) .
C22 H22 0.9300 .
C23 C24 1.385(5) .
C23 C27 1.506(5) 3
C24 C25 1.392(5) .
C24 H24 0.9300 .
C25 C26 1.385(4) .
C25 C28 1.496(4) .
C26 H26 0.9300 .
C29 C30 1.373(6) .
C29 H29 0.9300 .
C30 C31 1.380(7) .
C30 H30 0.9300 .
C31 C32 1.372(6) .
C31 H31 0.9300 .
C32 C33 1.368(5) .
C32 H32 0.9300 .
C33 C34 1.492(5) .
C35 C40 1.381(5) .
C35 C36 1.380(5) .
C36 C37 1.383(5) .
C36 H36 0.9300 .
C37 C38 1.385(5) .
C37 C41 1.504(5) .
C38 C39 1.380(5) .
C38 H38 0.9300 .
C40 C39 1.382(5) .
C40 H39 0.9300 .
C39 C42 1.500(5) .
C27 C23 1.506(5) 3
O21 C45 1.433(9) .
O21 HW1 0.8200 .
O23' O24 1.42(3) 1_455
O24 O23' 1.42(3) 1_655
C45 C43 1.489(12) .
C45 C44 1.602(15) .
C45 H45 0.9800 .
C44 H46A 0.9600 .
C44 H46B 0.9600 .
C44 H46C 0.9600 .
C43 H47A 0.9600 .
C43 H47B 0.9600 .
C43 H47C 0.9600 .
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
O8 Zn3 O13 C41 -131.5(2) . .
O5 Zn3 O13 C41 119.9(2) . .
O12 Zn3 O13 C41 -0.3(2) . .
O9 Zn3 O13 C41 9.2(4) . .
O8 Zn3 O12 C41 70.4(2) . .
O5 Zn3 O12 C41 -75.3(2) . .
O9 Zn3 O12 C41 -175.1(2) . .
O13 Zn3 O12 C41 0.3(2) . .
O5 Zn3 O8 C27 171.8(3) . .
O12 Zn3 O8 C27 23.7(3) . .
O9 Zn3 O8 C27 -84.6(3) . .
O13 Zn3 O8 C27 76.8(3) . .
C41 Zn3 O8 C27 54.0(3) . .
O8 Zn3 O5 C14 -170.0(3) . .
O12 Zn3 O5 C14 -18.2(4) . .
O9 Zn3 O5 C14 79.5(3) . .
O13 Zn3 O5 C14 -73.5(3) . .
C41 Zn3 O5 C14 -48.0(4) . .
O8 Zn3 O9 C28 -101.2(3) . .
O5 Zn3 O9 C28 10.3(3) . .
O12 Zn3 O9 C28 128.1(3) . .
O13 Zn3 O9 C28 120.1(3) . .
C41 Zn3 O9 C28 125.3(3) . .
O14 Zn2 O3 C13 -80.3(3) 3_454 .
O19 Zn2 O3 C13 173.0(3) . .
O10 Zn2 O3 C13 37.2(3) 4 .
O20 Zn2 O3 C13 -161(2) . .
O16 Zn1 O2 C13 -127.3(4) . .
O15 Zn1 O2 C13 57.4(4) 3_454 .
O18 Zn1 O2 C13 3(3) . .
O17 Zn1 O2 C13 147.9(4) . .
O10 Zn1 O2 C13 -35.9(4) 4 .
N2 Co1 N1 C1 -178.8(3) . .
N6 Co1 N1 C1 -89.9(3) 1_655 .
N3 Co1 N1 C1 2.8(3) . .
N5 Co1 N1 C1 -102.7(10) 1_655 .
N4 Co1 N1 C1 85.6(3) . .
N2 Co1 N1 C5 -10.7(2) . .
N6 Co1 N1 C5 78.3(2) 1_655 .
N3 Co1 N1 C5 171.0(2) . .
N5 Co1 N1 C5 65.4(11) 1_655 .
N4 Co1 N1 C5 -106.2(2) . .
N1 Co1 N2 C6 7.5(2) . .
N6 Co1 N2 C6 -83.4(3) 1_655 .
N3 Co1 N2 C6 36(2) . .
N5 Co1 N2 C6 -165.7(2) 1_655 .
N4 Co1 N2 C6 99.4(3) . .
N1 Co1 N2 C7 -175.9(3) . .
N6 Co1 N2 C7 93.2(3) 1_655 .
N3 Co1 N2 C7 -147.8(18) . .
N5 Co1 N2 C7 10.9(3) 1_655 .
N4 Co1 N2 C7 -84.0(3) . .
N2 Co1 N3 C19 66(2) . .
N1 Co1 N3 C19 93.6(3) . .
N6 Co1 N3 C19 -175.3(3) 1_655 .
N5 Co1 N3 C19 -93.0(3) 1_655 .
N4 Co1 N3 C19 1.6(3) . .
N2 Co1 N3 C15 -113.2(19) . .
N1 Co1 N3 C15 -85.3(3) . .
N6 Co1 N3 C15 5.7(3) 1_655 .
N5 Co1 N3 C15 88.0(3) 1_655 .
N4 Co1 N3 C15 -177.4(3) . .
N2 Co1 N4 C20 -179.2(3) . .
N1 Co1 N4 C20 -96.5(3) . .
N6 Co1 N4 C20 30.7(13) 1_655 .
N3 Co1 N4 C20 -2.4(3) . .
N5 Co1 N4 C20 84.5(3) 1_655 .
N2 Co1 N4 C21 -3.8(3) . .
N1 Co1 N4 C21 79.0(3) . .
N6 Co1 N4 C21 -153.8(11) 1_655 .
N3 Co1 N4 C21 173.1(3) . .
N5 Co1 N4 C21 -100.0(3) 1_655 .
C5 N1 C1 C2 -3.6(5) . .
Co1 N1 C1 C2 163.9(3) . .
N1 C1 C2 C3 0.4(6) . .
C1 C2 C3 C4 3.0(6) . .
C2 C3 C4 C5 -3.2(6) . .
C1 N1 C5 C4 3.4(5) . .
Co1 N1 C5 C4 -165.7(3) . .
C1 N1 C5 C6 -178.9(3) . .
Co1 N1 C5 C6 12.0(4) . .
C3 C4 C5 N1 0.0(6) . .
C3 C4 C5 C6 -177.5(4) . .
C7 N2 C6 O1 -0.5(6) . .
Co1 N2 C6 O1 176.2(3) . .
C7 N2 C6 C5 -179.7(3) . .
Co1 N2 C6 C5 -3.0(4) . .
N1 C5 C6 O1 174.7(3) . .
C4 C5 C6 O1 -7.6(6) . .
N1 C5 C6 N2 -6.0(4) . .
C4 C5 C6 N2 171.7(3) . .
C6 N2 C7 C8 106.3(4) . .
Co1 N2 C7 C8 -70.2(4) . .
C6 N2 C7 C12 -78.0(4) . .
Co1 N2 C7 C12 105.5(3) . .
C12 C7 C8 C9 -6.7(5) . .
N2 C7 C8 C9 169.2(3) . .
C7 C8 C9 C10 1.8(5) . .
C7 C8 C9 C13 -176.6(3) . .
C8 C9 C10 C11 3.7(5) . .
C13 C9 C10 C11 -178.0(3) . .
C9 C10 C11 C12 -4.3(5) . .
C9 C10 C11 C14 179.7(3) . .
C8 C7 C12 C11 6.1(5) . .
N2 C7 C12 C11 -169.7(3) . .
C10 C11 C12 C7 -0.7(5) . .
C14 C11 C12 C7 175.5(3) . .
Zn2 O3 C13 O2 -2.2(5) . .
Zn2 O3 C13 C9 179.4(2) . .
Zn1 O2 C13 O3 4.0(6) . .
Zn1 O2 C13 C9 -177.6(3) . .
C8 C9 C13 O3 154.8(3) . .
C10 C9 C13 O3 -23.5(5) . .
C8 C9 C13 O2 -23.8(5) . .
C10 C9 C13 O2 158.0(3) . .
Zn3 O5 C14 O4 6.5(6) . .
Zn3 O5 C14 C11 -170.9(2) . .
C12 C11 C14 O4 -157.0(4) . .
C10 C11 C14 O4 19.1(6) . .
C12 C11 C14 O5 20.5(5) . .
C10 C11 C14 O5 -163.4(4) . .
C19 N3 C15 C16 -2.0(6) . .
Co1 N3 C15 C16 176.9(3) . .
N3 C15 C16 C17 1.1(7) . .
C15 C16 C17 C18 1.0(9) . .
C16 C17 C18 C19 -2.2(10) . .
C15 N3 C19 C18 0.8(6) . .
Co1 N3 C19 C18 -178.3(4) . .
C15 N3 C19 C20 178.4(3) . .
Co1 N3 C19 C20 -0.6(4) . .
C17 C18 C19 N3 1.3(9) . .
C17 C18 C19 C20 -176.1(5) . .
C21 N4 C20 O6 4.4(6) . .
Co1 N4 C20 O6 -179.6(3) . .
C21 N4 C20 C19 -173.4(3) . .
Co1 N4 C20 C19 2.6(4) . .
N3 C19 C20 O6 -179.3(4) . .
C18 C19 C20 O6 -1.7(7) . .
N3 C19 C20 N4 -1.3(5) . .
C18 C19 C20 N4 176.3(5) . .
C20 N4 C21 C22 103.1(4) . .
Co1 N4 C21 C22 -72.3(4) . .
C20 N4 C21 C26 -73.9(4) . .
Co1 N4 C21 C26 110.7(3) . .
C26 C21 C22 C23 1.4(5) . .
N4 C21 C22 C23 -175.7(3) . .
C21 C22 C23 C24 -1.7(5) . .
C21 C22 C23 C27 175.4(3) . 3
C22 C23 C24 C25 0.8(5) . .
C27 C23 C24 C25 -176.2(3) 3 .
C23 C24 C25 C26 0.3(5) . .
C23 C24 C25 C28 178.7(3) . .
C24 C25 C26 C21 -0.6(5) . .
C28 C25 C26 C21 -179.0(3) . .
C22 C21 C26 C25 -0.2(5) . .
N4 C21 C26 C25 176.7(3) . .
Zn3 O9 C28 O10 -129.6(3) . .
Zn3 O9 C28 C25 51.2(4) . .
Zn2 O10 C28 O9 -1.2(4) 4_556 .
Zn1 O10 C28 O9 -143.4(3) 4_556 .
Zn2 O10 C28 C25 178.0(2) 4_556 .
Zn1 O10 C28 C25 35.8(5) 4_556 .
C26 C25 C28 O9 -156.7(3) . .
C24 C25 C28 O9 24.9(5) . .
C26 C25 C28 O10 24.1(5) . .
C24 C25 C28 O10 -154.3(3) . .
C33 N5 C29 C30 -1.2(7) . .
Co1 N5 C29 C30 178.4(4) 1_455 .
N5 C29 C30 C31 1.3(9) . .
C29 C30 C31 C32 0.2(10) . .
C30 C31 C32 C33 -1.7(9) . .
C29 N5 C33 C32 -0.5(6) . .
Co1 N5 C33 C32 179.9(4) 1_455 .
C29 N5 C33 C34 173.1(4) . .
Co1 N5 C33 C34 -6.6(4) 1_455 .
C31 C32 C33 N5 1.9(8) . .
C31 C32 C33 C34 -171.1(5) . .
C35 N6 C34 O11 10.1(5) . .
Co1 N6 C34 O11 177.9(3) 1_455 .
C35 N6 C34 C33 -167.9(3) . .
Co1 N6 C34 C33 -0.1(4) 1_455 .
N5 C33 C34 O11 -173.7(3) . .
C32 C33 C34 O11 -0.1(6) . .
N5 C33 C34 N6 4.4(5) . .
C32 C33 C34 N6 178.0(4) . .
C34 N6 C35 C40 72.6(4) . .
Co1 N6 C35 C40 -93.8(3) 1_455 .
C34 N6 C35 C36 -109.7(4) . .
Co1 N6 C35 C36 83.8(4) 1_455 .
C40 C35 C36 C37 0.4(5) . .
N6 C35 C36 C37 -177.1(3) . .
C35 C36 C37 C38 -0.2(5) . .
C35 C36 C37 C41 177.8(3) . .
C36 C37 C38 C39 0.4(5) . .
C41 C37 C38 C39 -177.6(3) . .
C36 C35 C40 C39 -0.9(5) . .
N6 C35 C40 C39 176.7(3) . .
Zn3 O13 C41 O12 0.5(3) . .
Zn3 O13 C41 C37 179.2(3) . .
Zn3 O12 C41 O13 -0.6(4) . .
Zn3 O12 C41 C37 -179.4(3) . .
C36 C37 C41 O13 175.7(3) . .
C38 C37 C41 O13 -6.4(5) . .
C36 C37 C41 O12 -5.6(5) . .
C38 C37 C41 O12 172.4(3) . .
C36 C37 C41 Zn3 -7.8(14) . .
C38 C37 C41 Zn3 170.1(10) . .
O8 Zn3 C41 O13 54.2(3) . .
O5 Zn3 C41 O13 -64.6(2) . .
O12 Zn3 C41 O13 179.4(4) . .
O9 Zn3 C41 O13 -174.7(2) . .
O8 Zn3 C41 O12 -125.2(2) . .
O5 Zn3 C41 O12 116.0(2) . .
O9 Zn3 C41 O12 5.9(2) . .
O13 Zn3 C41 O12 -179.4(4) . .
O8 Zn3 C41 C37 -122.6(12) . .
O5 Zn3 C41 C37 118.6(12) . .
O12 Zn3 C41 C37 2.6(11) . .
O9 Zn3 C41 C37 8.5(12) . .
O13 Zn3 C41 C37 -176.8(13) . .
C37 C38 C39 C40 -0.9(5) . .
C37 C38 C39 C42 176.7(3) . .
C35 C40 C39 C38 1.1(5) . .
C35 C40 C39 C42 -176.5(3) . .
Zn1 O15 C42 O14 13.2(8) 3_454 .
Zn1 O15 C42 C39 -168.5(4) 3_454 .
Zn2 O14 C42 O15 2.7(5) 3_454 .
Zn2 O14 C42 C39 -175.6(2) 3_454 .
C38 C39 C42 O15 -169.5(3) . .
C40 C39 C42 O15 8.1(5) . .
C38 C39 C42 O14 9.0(5) . .
C40 C39 C42 O14 -173.5(3) . .
Zn3 O8 C27 O7 5.5(5) . .
Zn3 O8 C27 C23 -172.7(2) . 3
