#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/17/4501758.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_4501758
loop_
_publ_author_name
'Su, Zhi'
'Fan, Jian'
'Okamura, Taka-aki'
'Sun, Wei-Yin'
'Ueyama, Norikazu'
_publ_section_title
;
 Ligand-Directed and pH-Controlled Assembly of Chiral 3d−3d
 Heterometallic Metal−Organic Frameworks
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3515
_journal_paper_doi               10.1021/cg100418a
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C129 H113.41 Co N30 O53.70 Zn8'
_chemical_formula_sum            'C129 H113.4 Co N30 O53.7 Zn8'
_chemical_formula_weight         3524.99
_chemical_name_systematic
; 
[Zn8Co(F1)5(124-btac)6(H2O)5]-12.7(H2O) 
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-04-16
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.910(3)
_cell_length_b                   19.910(3)
_cell_length_c                   20.117(3)
_cell_measurement_reflns_used    37041
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     6906.2(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       ω
_diffrn_radiation_source
;
 MicroMax-007HF microfocus rotating anode X-ray gererator
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41758
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  0.8575
_exptl_absorpt_correction_T_min  0.7421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             3588
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         8091
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1632P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2223
_reflns_number_gt                6050
_reflns_number_total             8091
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg100418a_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        6906.3(19)
_cod_original_formula_sum        'C129 H113.40 Co N30 O53.70 Zn8'
_cod_database_code               4501758
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.6667 0.3333 0.27594(12) 0.0419(5) Uani 1 3 d S
Zn2 Zn 1.0000 1.0000 0.38593(11) 0.0353(4) Uani 1 3 d S
Zn3 Zn 0.05876(6) 0.29351(6) 0.51888(6) 0.0378(3) Uani 1 1 d .
Zn4 Zn 0.62786(5) 0.90263(6) 0.63917(6) 0.0346(3) Uani 1 1 d .
Co1 Co 0.3333 0.6667 0.24723(14) 0.0409(6) Uani 1 3 d S
O1 O 0.2990(4) 0.4104(4) 0.5483(4) 0.0435(17) Uani 1 1 d .
O2 O 0.3173(5) 0.4212(5) 0.4401(4) 0.0494(19) Uani 1 1 d .
O3 O 0.1518(4) 0.2898(4) 0.4921(4) 0.0458(17) Uani 1 1 d .
O4 O 0.0958(4) 0.1624(4) 0.4952(5) 0.063(2) Uani 1 1 d .
O5 O 0.2521(4) 0.0354(4) 0.4773(3) 0.0419(16) Uani 1 1 d .
O6 O 0.3773(5) 0.1021(4) 0.5044(6) 0.067(3) Uani 1 1 d .
O7 O 0.7465(4) 0.7800(4) 0.6091(4) 0.0412(16) Uani 1 1 d .
O8 O 0.7544(4) 0.7664(4) 0.7170(3) 0.0430(16) Uani 1 1 d .
O9 O 0.6235(4) 0.8050(3) 0.6680(4) 0.0474(18) Uani 1 1 d .
O10 O 0.4966(4) 0.7342(4) 0.6692(5) 0.066(2) Uani 1 1 d .
O11 O 0.3693(4) 0.4512(4) 0.6808(4) 0.0444(18) Uani 1 1 d .
O12 O 0.4343(4) 0.3921(4) 0.6507(5) 0.057(2) Uani 1 1 d .
O13 O 0.2387(5) 0.6469(5) 0.1808(5) 0.073(3) Uani 1 1 d .
O14 O 0.6667 0.3333 0.1793(10) 0.096(6) Uani 1 3 d S
O15 O 1.0000 1.0000 0.4812(8) 0.067(4) Uani 1 3 d S
O16 O 0.4061(6) 0.4526(7) 0.3310(6) 0.089(3) Uani 1 1 d .
O17 O 0.6950(8) 0.4807(8) 0.5430(10) 0.152(7) Uani 1 1 d .
O18 O 0.5407(8) 0.3630(8) 0.5875(8) 0.129(5) Uani 1 1 d .
O19 O 0.2065(5) 0.2858(6) 0.3310(5) 0.076(3) Uani 1 1 d .
O20 O 0.6667 0.3333 0.483(3) 0.19(3) Uani 0.70(7) 3 d SP
N11 N 0.5446(4) 0.6987(4) 0.3248(5) 0.0377(18) Uani 1 1 d .
N12 N 0.4339(5) 0.6919(5) 0.2970(5) 0.050(2) Uani 1 1 d .
N31 N 0.6278(4) 0.5092(4) 0.3342(5) 0.0367(19) Uani 1 1 d .
N32 N 0.6320(4) 0.4032(4) 0.3123(5) 0.041(2) Uani 1 1 d .
N51 N 0.8186(4) 0.7841(4) 0.3291(4) 0.0318(16) Uani 1 1 d .
N52 N 0.9235(4) 0.8943(4) 0.3519(4) 0.036(2) Uani 1 1 d .
N111 N 0.1876(4) 0.5302(4) 0.5037(4) 0.0371(18) Uani 1 1 d .
N112 N 0.0997(4) 0.4061(4) 0.5062(4) 0.0362(18) Uani 1 1 d .
N131 N 0.8658(4) 1.0116(4) 0.6546(4) 0.0304(17) Uani 1 1 d .
N132 N 0.7416(4) 0.9747(4) 0.6513(4) 0.0291(16) Uani 1 1 d .
C1 C 0.6051(5) 0.6812(5) 0.3277(5) 0.033(2) Uani 1 1 d .
C2 C 0.5866(5) 0.6035(5) 0.3289(6) 0.035(2) Uani 1 1 d .
H1 H 0.5343 0.5625 0.3280 0.042 Uiso 1 1 calc R
C3 C 0.6478(5) 0.5883(5) 0.3313(5) 0.031(2) Uani 1 1 d .
C4 C 0.7231(5) 0.6449(5) 0.3308(6) 0.033(2) Uani 1 1 d .
H2 H 0.7635 0.6326 0.3317 0.040 Uiso 1 1 calc R
C5 C 0.7400(5) 0.7229(5) 0.3288(5) 0.0291(19) Uani 1 1 d .
C6 C 0.6820(5) 0.7412(5) 0.3265(6) 0.036(2) Uani 1 1 d .
H3 H 0.6941 0.7937 0.3240 0.044 Uiso 1 1 calc R
C11 C 0.4774(6) 0.6593(6) 0.2893(6) 0.053(3) Uani 1 1 d .
H4 H 0.4637 0.6148 0.2628 0.064 Uiso 1 1 calc R
C12 C 0.4755(6) 0.7547(6) 0.3378(6) 0.044(3) Uani 1 1 d .
H5 H 0.4581 0.7888 0.3523 0.053 Uiso 1 1 calc R
C13 C 0.5454(6) 0.7617(6) 0.3546(5) 0.043(2) Uani 1 1 d .
H6 H 0.5855 0.8009 0.3808 0.052 Uiso 1 1 calc R
C31 C 0.6648(6) 0.4790(5) 0.2996(5) 0.040(2) Uani 1 1 d .
H7 H 0.7076 0.5074 0.2707 0.048 Uiso 1 1 calc R
C32 C 0.5718(8) 0.3839(7) 0.3537(8) 0.080(5) Uani 1 1 d .
H8 H 0.5374 0.3333 0.3700 0.096 Uiso 1 1 calc R
C33 C 0.5685(8) 0.4507(7) 0.3688(8) 0.080(5) Uani 1 1 d .
H9 H 0.5325 0.4546 0.3973 0.096 Uiso 1 1 calc R
C51 C 0.8475(5) 0.8525(5) 0.3592(5) 0.034(2) Uani 1 1 d .
H10 H 0.8173 0.8692 0.3830 0.040 Uiso 1 1 calc R
C52 C 0.9442(5) 0.8476(5) 0.3148(5) 0.037(2) Uani 1 1 d .
H11 H 0.9953 0.8617 0.3012 0.044 Uiso 1 1 calc R
C53 C 0.8804(5) 0.7804(6) 0.3018(5) 0.038(2) Uani 1 1 d .
H12 H 0.8778 0.7378 0.2782 0.045 Uiso 1 1 calc R
C101 C 0.2619(5) 0.6005(5) 0.5046(5) 0.036(2) Uani 1 1 d .
C102 C 0.3296(5) 0.5944(5) 0.5052(5) 0.037(2) Uani 1 1 d .
H13 H 0.3266 0.5453 0.5058 0.044 Uiso 1 1 calc R
C103 C 0.9336(4) 1.0057(4) 0.6539(5) 0.031(2) Uani 1 1 d .
C104 C 1.0051(5) 1.0723(5) 0.6538(5) 0.033(2) Uani 1 1 d .
H14 H 1.0088 1.1218 0.6536 0.040 Uiso 1 1 calc R
C111 C 0.1748(5) 0.4587(5) 0.5111(5) 0.0330(19) Uani 1 1 d .
H15 H 0.2144 0.4463 0.5189 0.040 Uiso 1 1 calc R
C112 C 0.0642(6) 0.4498(6) 0.4960(6) 0.043(3) Uani 1 1 d .
H16 H 0.0099 0.4289 0.4917 0.051 Uiso 1 1 calc R
C113 C 0.1155(5) 0.5236(5) 0.4931(6) 0.043(2) Uani 1 1 d .
H17 H 0.1054 0.5648 0.4852 0.051 Uiso 1 1 calc R
C131 C 0.7916(4) 0.9515(5) 0.6476(5) 0.033(2) Uani 1 1 d .
H18 H 0.7784 0.8991 0.6409 0.039 Uiso 1 1 calc R
C132 C 0.7828(5) 1.0541(5) 0.6612(5) 0.033(2) Uani 1 1 d .
H19 H 0.7609 1.0868 0.6650 0.039 Uiso 1 1 calc R
C133 C 0.8600(5) 1.0778(5) 0.6647(6) 0.040(2) Uani 1 1 d .
H20 H 0.9013 1.1291 0.6724 0.048 Uiso 1 1 calc R
C201 C 0.3017(5) 0.3068(6) 0.4903(5) 0.037(2) Uani 1 1 d .
C202 C 0.2329(5) 0.2351(5) 0.4891(5) 0.0312(19) Uani 1 1 d .
C203 C 0.2397(6) 0.1688(6) 0.4865(6) 0.044(2) Uani 1 1 d .
H21 H 0.1934 0.1198 0.4853 0.053 Uiso 1 1 calc R
C204 C 0.3103(5) 0.1703(5) 0.4857(5) 0.034(2) Uani 1 1 d .
C205 C 0.3775(6) 0.2436(6) 0.4852(6) 0.046(3) Uani 1 1 d .
H22 H 0.4268 0.2469 0.4841 0.056 Uiso 1 1 calc R
C206 C 0.3736(6) 0.3112(5) 0.4864(5) 0.042(2) Uani 1 1 d .
H23 H 0.4197 0.3602 0.4845 0.050 Uiso 1 1 calc R
C211 C 0.3046(5) 0.3839(5) 0.4930(6) 0.038(2) Uani 1 1 d .
C221 C 0.1551(5) 0.2275(6) 0.4926(5) 0.039(2) Uani 1 1 d .
C241 C 0.3166(6) 0.0992(5) 0.4879(5) 0.039(2) Uani 1 1 d .
C301 C 0.6395(6) 0.6709(5) 0.6659(5) 0.036(2) Uani 1 1 d .
C302 C 0.5686(5) 0.6693(5) 0.6698(5) 0.034(2) Uani 1 1 d .
C303 C 0.5010(5) 0.5961(5) 0.6728(5) 0.037(2) Uani 1 1 d .
H24 H 0.4522 0.5931 0.6784 0.044 Uiso 1 1 calc R
C304 C 0.5039(5) 0.5273(5) 0.6678(5) 0.037(2) Uani 1 1 d .
C305 C 0.5769(6) 0.5333(6) 0.6629(6) 0.046(3) Uani 1 1 d .
H25 H 0.5803 0.4874 0.6603 0.056 Uiso 1 1 calc R
C306 C 0.6425(6) 0.6029(6) 0.6617(6) 0.049(3) Uani 1 1 d .
H26 H 0.6913 0.6054 0.6580 0.059 Uiso 1 1 calc R
C311 C 0.7178(5) 0.7454(5) 0.6636(5) 0.032(2) Uani 1 1 d .
C321 C 0.5620(6) 0.7419(6) 0.6695(5) 0.042(2) Uani 1 1 d .
C341 C 0.4313(5) 0.4490(5) 0.6654(5) 0.037(2) 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
Zn Zn 0.2839 1.4301 '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'
O O 0.0106 0.0060 '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'
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'
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
O14 Zn1 N32 111.7(3) . 3_655
O14 Zn1 N32 111.7(3) . .
N32 Zn1 N32 107.1(3) 3_655 .
O14 Zn1 N32 111.7(3) . 5_665
N32 Zn1 N32 107.1(3) 3_655 5_665
N32 Zn1 N32 107.2(3) . 5_665
O15 Zn2 N52 110.0(3) . .
O15 Zn2 N52 110.0(3) . 5_675
N52 Zn2 N52 108.9(3) . 5_675
O15 Zn2 N52 110.0(3) . 3_765
N52 Zn2 N52 108.9(3) . 3_765
N52 Zn2 N52 108.9(3) 5_675 3_765
O5 Zn3 O7 97.6(3) 3 5_565
O5 Zn3 O3 114.5(3) 3 .
O7 Zn3 O3 107.2(3) 5_565 .
O5 Zn3 N112 122.0(3) 3 .
O7 Zn3 N112 117.3(3) 5_565 .
O3 Zn3 N112 98.4(3) . .
O11 Zn4 O1 97.9(3) 3_665 3_665
O11 Zn4 O9 112.8(3) 3_665 .
O1 Zn4 O9 108.1(3) 3_665 .
O11 Zn4 N132 123.5(3) 3_665 .
O1 Zn4 N132 116.1(3) 3_665 .
O9 Zn4 N132 98.4(3) . .
N12 Co1 N12 98.5(4) 3_665 .
N12 Co1 N12 98.5(4) 3_665 5_565
N12 Co1 N12 98.5(4) . 5_565
N12 Co1 O13 171.0(4) 3_665 3_665
N12 Co1 O13 88.7(3) . 3_665
N12 Co1 O13 85.8(4) 5_565 3_665
N12 Co1 O13 88.7(3) 3_665 5_565
N12 Co1 O13 85.8(4) . 5_565
N12 Co1 O13 171.0(4) 5_565 5_565
O13 Co1 O13 86.4(4) 3_665 5_565
N12 Co1 O13 85.8(4) 3_665 .
N12 Co1 O13 170.9(4) . .
N12 Co1 O13 88.7(3) 5_565 .
O13 Co1 O13 86.3(4) 3_665 .
O13 Co1 O13 86.3(4) 5_565 .
C211 O1 Zn4 136.2(6) . 5_565
C221 O3 Zn3 122.8(6) . .
C241 O5 Zn3 119.5(6) . 5
C311 O7 Zn3 133.3(6) . 3_665
C321 O9 Zn4 122.4(6) . .
C341 O11 Zn4 115.1(6) . 5_565
C11 N11 C13 108.1(8) . .
C11 N11 C1 126.2(8) . .
C13 N11 C1 125.5(8) . .
C11 N12 C12 105.7(9) . .
C11 N12 Co1 128.1(7) . .
C12 N12 Co1 125.5(7) . .
C31 N31 C33 108.4(8) . .
C31 N31 C3 124.0(8) . .
C33 N31 C3 127.6(8) . .
C31 N32 C32 107.5(9) . .
C31 N32 Zn1 125.5(7) . .
C32 N32 Zn1 127.0(7) . .
C51 N51 C53 107.1(8) . .
C51 N51 C5 127.4(8) . .
C53 N51 C5 125.3(8) . .
C51 N52 C52 105.3(8) . .
C51 N52 Zn2 130.8(7) . .
C52 N52 Zn2 123.8(6) . .
C111 N111 C113 106.3(7) . .
C111 N111 C101 126.6(7) . .
C113 N111 C101 127.1(7) . .
C111 N112 C112 104.0(7) . .
C111 N112 Zn3 122.9(6) . .
C112 N112 Zn3 132.9(6) . .
C131 N131 C133 106.1(7) . .
C131 N131 C103 125.9(7) . .
C133 N131 C103 127.9(7) . .
C131 N132 C132 107.1(7) . .
C131 N132 Zn4 122.4(6) . .
C132 N132 Zn4 130.4(6) . .
C6 C1 C2 121.0(8) . .
C6 C1 N11 119.7(8) . .
C2 C1 N11 119.3(8) . .
C3 C2 C1 117.8(8) . .
C3 C2 H1 121.1 . .
C1 C2 H1 121.1 . .
C4 C3 C2 123.0(8) . .
C4 C3 N31 120.2(8) . .
C2 C3 N31 116.8(8) . .
C3 C4 C5 118.0(8) . .
C3 C4 H2 121.0 . .
C5 C4 H2 121.0 . .
C6 C5 C4 121.4(8) . .
C6 C5 N51 118.8(8) . .
C4 C5 N51 119.8(7) . .
C5 C6 C1 118.8(8) . .
C5 C6 H3 120.6 . .
C1 C6 H3 120.6 . .
N12 C11 N11 110.5(9) . .
N12 C11 H4 124.7 . .
N11 C11 H4 124.7 . .
C13 C12 N12 111.0(9) . .
C13 C12 H5 124.5 . .
N12 C12 H5 124.5 . .
C12 C13 N11 104.5(9) . .
C12 C13 H6 127.7 . .
N11 C13 H6 127.7 . .
N32 C31 N31 109.7(8) . .
N32 C31 H7 125.1 . .
N31 C31 H7 125.1 . .
N32 C32 C33 108.8(10) . .
N32 C32 H8 125.6 . .
C33 C32 H8 125.6 . .
N31 C33 C32 105.6(10) . .
N31 C33 H9 127.2 . .
C32 C33 H9 127.2 . .
N52 C51 N51 111.6(8) . .
N52 C51 H10 124.2 . .
N51 C51 H10 124.2 . .
C53 C52 N52 108.7(8) . .
C53 C52 H11 125.6 . .
N52 C52 H11 125.6 . .
C52 C53 N51 107.2(8) . .
C52 C53 H12 126.4 . .
N51 C53 H12 126.4 . .
C102 C101 C102 122.1(9) 5_565 .
C102 C101 N111 119.4(8) 5_565 .
C102 C101 N111 118.5(8) . .
C101 C102 C101 117.9(9) 3_665 .
C101 C102 H13 121.1 3_665 .
C101 C102 H13 121.1 . .
C104 C103 C104 120.6(8) . 3_765
C104 C103 N131 119.4(7) . .
C104 C103 N131 119.9(7) 3_765 .
C103 C104 C103 119.4(8) . 5_675
C103 C104 H14 120.3 . .
C103 C104 H14 120.3 5_675 .
N111 C111 N112 111.9(7) . .
N111 C111 H15 124.0 . .
N112 C111 H15 124.0 . .
C113 C112 N112 111.0(9) . .
C113 C112 H16 124.5 . .
N112 C112 H16 124.5 . .
C112 C113 N111 106.7(8) . .
C112 C113 H17 126.7 . .
N111 C113 H17 126.7 . .
N132 C131 N131 111.8(7) . .
N132 C131 H18 124.1 . .
N131 C131 H18 124.1 . .
C133 C132 N132 108.9(8) . .
C133 C132 H19 125.6 . .
N132 C132 H19 125.6 . .
C132 C133 N131 106.1(7) . .
C132 C133 H20 126.9 . .
N131 C133 H20 126.9 . .
C206 C201 C202 120.9(9) . .
C206 C201 C211 115.0(9) . .
C202 C201 C211 124.0(8) . .
C203 C202 C201 117.3(8) . .
C203 C202 C221 119.8(8) . .
C201 C202 C221 122.9(8) . .
C204 C203 C202 123.7(9) . .
C204 C203 H21 118.1 . .
C202 C203 H21 118.1 . .
C203 C204 C205 116.9(8) . .
C203 C204 C241 123.1(8) . .
C205 C204 C241 120.0(8) . .
C206 C205 C204 121.4(9) . .
C206 C205 H22 119.3 . .
C204 C205 H22 119.3 . .
C205 C206 C201 119.7(9) . .
C205 C206 H23 120.2 . .
C201 C206 H23 120.2 . .
O2 C211 O1 122.4(9) . .
O2 C211 C201 118.0(9) . .
O1 C211 C201 119.5(9) . .
O4 C221 O3 122.1(8) . .
O4 C221 C202 120.5(8) . .
O3 C221 C202 117.4(8) . .
O6 C241 O5 124.1(9) . .
O6 C241 C204 121.0(8) . .
O5 C241 C204 114.6(8) . .
C306 C301 C302 121.1(9) . .
C306 C301 C311 115.2(9) . .
C302 C301 C311 123.7(8) . .
C301 C302 C303 117.3(8) . .
C301 C302 C321 123.0(8) . .
C303 C302 C321 119.7(8) . .
C304 C303 C302 121.6(8) . .
C304 C303 H24 119.2 . .
C302 C303 H24 119.2 . .
C305 C304 C303 118.0(8) . .
C305 C304 C341 120.2(8) . .
C303 C304 C341 121.8(9) . .
C306 C305 C304 121.2(10) . .
C306 C305 H25 119.4 . .
C304 C305 H25 119.4 . .
C305 C306 C301 120.7(10) . .
C305 C306 H26 119.6 . .
C301 C306 H26 119.6 . .
O8 C311 O7 122.2(8) . .
O8 C311 C301 116.3(9) . .
O7 C311 C301 121.2(8) . .
O10 C321 O9 124.8(9) . .
O10 C321 C302 118.1(9) . .
O9 C321 C302 117.1(8) . .
O12 C341 O11 126.1(9) . .
O12 C341 C304 120.7(9) . .
O11 C341 C304 113.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O14 1.94(2) .
Zn1 N32 1.975(8) 3_655
Zn1 N32 1.975(8) .
Zn1 N32 1.975(8) 5_665
Zn2 O15 1.917(15) .
Zn2 N52 2.002(7) .
Zn2 N52 2.002(7) 5_675
Zn2 N52 2.002(7) 3_765
Zn3 O5 1.919(7) 3
Zn3 O7 1.944(7) 5_565
Zn3 O3 1.966(6) .
Zn3 N112 1.982(7) .
Zn4 O11 1.939(7) 3_665
Zn4 O1 1.946(8) 3_665
Zn4 O9 1.989(6) .
Zn4 N132 1.999(7) .
Co1 N12 2.063(9) 3_665
Co1 N12 2.063(9) .
Co1 N12 2.063(9) 5_565
Co1 O13 2.179(9) 3_665
Co1 O13 2.179(9) 5_565
Co1 O13 2.179(9) .
O1 C211 1.261(12) .
O1 Zn4 1.946(8) 5_565
O2 C211 1.248(12) .
O3 C221 1.274(11) .
O4 C221 1.244(11) .
O5 C241 1.295(11) .
O5 Zn3 1.919(7) 5
O6 C241 1.227(12) .
O7 C311 1.270(12) .
O7 Zn3 1.944(7) 3_665
O8 C311 1.247(11) .
O9 C321 1.241(11) .
O10 C321 1.234(12) .
O11 C341 1.294(12) .
O11 Zn4 1.939(7) 5_565
O12 C341 1.201(12) .
N11 C11 1.367(12) .
N11 C13 1.381(12) .
N11 C1 1.412(11) .
N12 C11 1.323(13) .
N12 C12 1.374(13) .
N31 C31 1.351(12) .
N31 C33 1.364(14) .
N31 C3 1.420(11) .
N32 C31 1.336(12) .
N32 C32 1.349(15) .
N51 C51 1.329(12) .
N51 C53 1.383(12) .
N51 C5 1.423(11) .
N52 C51 1.321(12) .
N52 C52 1.406(12) .
N111 C111 1.323(11) .
N111 C113 1.392(11) .
N111 C101 1.441(11) .
N112 C111 1.333(11) .
N112 C112 1.381(11) .
N131 C131 1.366(10) .
N131 C133 1.397(10) .
N131 C103 1.410(11) .
N132 C131 1.293(10) .
N132 C132 1.385(11) .
C1 C6 1.394(13) .
C1 C2 1.401(12) .
C2 C3 1.394(12) .
C2 H1 0.9500 .
C3 C4 1.353(12) .
C4 C5 1.416(12) .
C4 H2 0.9500 .
C5 C6 1.375(12) .
C6 H3 0.9500 .
C11 H4 0.9500 .
C12 C13 1.371(15) .
C12 H5 0.9500 .
C13 H6 0.9500 .
C31 H7 0.9500 .
C32 C33 1.397(16) .
C32 H8 0.9500 .
C33 H9 0.9500 .
C51 H10 0.9500 .
C52 C53 1.331(13) .
C52 H11 0.9500 .
C53 H12 0.9500 .
C101 C102 1.363(13) 5_565
C101 C102 1.414(12) .
C102 C101 1.363(13) 3_665
C102 H13 0.9500 .
C103 C104 1.378(11) .
C103 C104 1.398(11) 3_765
C104 C103 1.398(11) 5_675
C104 H14 0.9500 .
C111 H15 0.9500 .
C112 C113 1.306(14) .
C112 H16 0.9500 .
C113 H17 0.9500 .
C131 H18 0.9500 .
C132 C133 1.365(12) .
C132 H19 0.9500 .
C133 H20 0.9500 .
C201 C206 1.391(13) .
C201 C202 1.399(13) .
C201 C211 1.508(13) .
C202 C203 1.392(13) .
C202 C221 1.482(12) .
C203 C204 1.391(13) .
C203 H21 0.9500 .
C204 C205 1.402(13) .
C204 C241 1.484(12) .
C205 C206 1.387(13) .
C205 H22 0.9500 .
C206 H23 0.9500 .
C301 C306 1.388(13) .
C301 C302 1.399(13) .
C301 C311 1.522(13) .
C302 C303 1.406(13) .
C302 C321 1.514(13) .
C303 C304 1.402(13) .
C303 H24 0.9500 .
C304 C305 1.402(14) .
C304 C341 1.506(13) .
C305 C306 1.347(14) .
C305 H25 0.9500 .
C306 H26 0.9500 .
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
O5 Zn3 O3 C221 -50.1(9) 3 .
O7 Zn3 O3 C221 56.9(8) 5_565 .
N112 Zn3 O3 C221 179.0(8) . .
O11 Zn4 O9 C321 47.5(9) 3_665 .
O1 Zn4 O9 C321 -59.6(9) 3_665 .
N132 Zn4 O9 C321 179.3(8) . .
N12 Co1 N12 C11 177.1(10) 3_665 .
N12 Co1 N12 C11 77.1(13) 5_565 .
O13 Co1 N12 C11 -8.4(11) 3_665 .
O13 Co1 N12 C11 -94.8(11) 5_565 .
N12 Co1 N12 C12 -13.7(11) 3_665 .
N12 Co1 N12 C12 -113.7(7) 5_565 .
O13 Co1 N12 C12 160.8(9) 3_665 .
O13 Co1 N12 C12 74.4(9) 5_565 .
O14 Zn1 N32 C31 -57.7(9) . .
N32 Zn1 N32 C31 179.7(7) 3_655 .
N32 Zn1 N32 C31 65.0(11) 5_665 .
O14 Zn1 N32 C32 122.3(12) . .
N32 Zn1 N32 C32 -0.4(13) 3_655 .
N32 Zn1 N32 C32 -115.1(10) 5_665 .
O15 Zn2 N52 C51 61.9(9) . .
N52 Zn2 N52 C51 -58.8(12) 5_675 .
N52 Zn2 N52 C51 -177.5(8) 3_765 .
O15 Zn2 N52 C52 -115.9(8) . .
N52 Zn2 N52 C52 123.5(6) 5_675 .
N52 Zn2 N52 C52 4.8(10) 3_765 .
O5 Zn3 N112 C111 -153.0(7) 3 .
O7 Zn3 N112 C111 87.1(8) 5_565 .
O3 Zn3 N112 C111 -27.2(9) . .
O5 Zn3 N112 C112 31.9(12) 3 .
O7 Zn3 N112 C112 -87.9(11) 5_565 .
O3 Zn3 N112 C112 157.8(10) . .
O11 Zn4 N132 C131 151.3(7) 3_665 .
O1 Zn4 N132 C131 -88.2(8) 3_665 .
O9 Zn4 N132 C131 26.8(8) . .
O11 Zn4 N132 C132 -32.2(10) 3_665 .
O1 Zn4 N132 C132 88.3(9) 3_665 .
O9 Zn4 N132 C132 -156.7(9) . .
C11 N11 C1 C6 139.3(12) . .
C13 N11 C1 C6 -36.8(16) . .
C11 N11 C1 C2 -38.0(17) . .
C13 N11 C1 C2 146.0(11) . .
C6 C1 C2 C3 2(2) . .
N11 C1 C2 C3 179.6(9) . .
C1 C2 C3 C4 -2(2) . .
C1 C2 C3 N31 178.4(9) . .
C31 N31 C3 C4 -41.3(15) . .
C33 N31 C3 C4 141.2(14) . .
C31 N31 C3 C2 138.5(11) . .
C33 N31 C3 C2 -39.0(18) . .
C2 C3 C4 C5 1(2) . .
N31 C3 C4 C5 -179.1(9) . .
C3 C4 C5 C6 -1(2) . .
C3 C4 C5 N51 179.2(9) . .
C51 N51 C5 C6 36.9(15) . .
C53 N51 C5 C6 -148.6(11) . .
C51 N51 C5 C4 -143.3(11) . .
C53 N51 C5 C4 31.2(15) . .
C4 C5 C6 C1 2(2) . .
N51 C5 C6 C1 -178.6(9) . .
C2 C1 C6 C5 -2(2) . .
N11 C1 C6 C5 -179.5(10) . .
C12 N12 C11 N11 1.0(14) . .
Co1 N12 C11 N11 171.9(7) . .
C13 N11 C11 N12 -2.5(15) . .
C1 N11 C11 N12 -179.1(10) . .
C11 N12 C12 C13 0.9(14) . .
Co1 N12 C12 C13 -170.3(8) . .
N12 C12 C13 N11 -2.3(13) . .
C11 N11 C13 C12 2.9(13) . .
C1 N11 C13 C12 179.5(10) . .
C32 N32 C31 N31 1.9(14) . .
Zn1 N32 C31 N31 -178.2(7) . .
C33 N31 C31 N32 -1.4(14) . .
C3 N31 C31 N32 -179.3(9) . .
C31 N32 C32 C33 -1.7(17) . .
Zn1 N32 C32 C33 178.4(10) . .
C31 N31 C33 C32 0.3(17) . .
C3 N31 C33 C32 178.1(12) . .
N32 C32 C33 N31 0.9(19) . .
C52 N52 C51 N51 -1.0(12) . .
Zn2 N52 C51 N51 -179.0(7) . .
C53 N51 C51 N52 1.7(12) . .
C5 N51 C51 N52 177.0(9) . .
C51 N52 C52 C53 -0.2(12) . .
Zn2 N52 C52 C53 178.0(7) . .
N52 C52 C53 N51 1.2(12) . .
C51 N51 C53 C52 -1.8(12) . .
C5 N51 C53 C52 -177.2(9) . .
C111 N111 C101 C102 -171.3(10) . 5_565
C113 N111 C101 C102 10.6(16) . 5_565
C111 N111 C101 C102 8.5(16) . .
C113 N111 C101 C102 -169.5(10) . .
C102 C101 C102 C101 -1(2) 5_565 3_665
N111 C101 C102 C101 178.7(6) . 3_665
C131 N131 C103 C104 172.5(9) . .
C133 N131 C103 C104 -10.0(15) . .
C131 N131 C103 C104 -7.9(14) . 3_765
C133 N131 C103 C104 169.6(10) . 3_765
C104 C103 C104 C103 0(2) 3_765 5_675
N131 C103 C104 C103 179.2(6) . 5_675
C113 N111 C111 N112 -0.2(12) . .
C101 N111 C111 N112 -178.6(9) . .
C112 N112 C111 N111 -0.9(12) . .
Zn3 N112 C111 N111 -177.1(7) . .
C111 N112 C112 C113 1.7(13) . .
Zn3 N112 C112 C113 177.4(8) . .
N112 C112 C113 N111 -1.8(14) . .
C111 N111 C113 C112 1.3(12) . .
C101 N111 C113 C112 179.6(10) . .
C132 N132 C131 N131 0.0(11) . .
Zn4 N132 C131 N131 177.2(6) . .
C133 N131 C131 N132 1.1(11) . .
C103 N131 C131 N132 179.1(8) . .
C131 N132 C132 C133 -1.2(12) . .
Zn4 N132 C132 C133 -178.1(7) . .
N132 C132 C133 N131 1.8(12) . .
C131 N131 C133 C132 -1.8(11) . .
C103 N131 C133 C132 -179.7(9) . .
C206 C201 C202 C203 2.6(15) . .
C211 C201 C202 C203 179.9(10) . .
C206 C201 C202 C221 -179.5(9) . .
C211 C201 C202 C221 -2.2(16) . .
C201 C202 C203 C204 0.5(16) . .
C221 C202 C203 C204 -177.5(9) . .
C202 C203 C204 C205 -2.1(16) . .
C202 C203 C204 C241 175.5(10) . .
C203 C204 C205 C206 0.8(16) . .
C241 C204 C205 C206 -176.9(10) . .
C204 C205 C206 C201 2.2(17) . .
C202 C201 C206 C205 -3.9(16) . .
C211 C201 C206 C205 178.5(10) . .
Zn4 O1 C211 O2 175.8(7) 5_565 .
Zn4 O1 C211 C201 -8.7(14) 5_565 .
C206 C201 C211 O2 77.0(12) . .
C202 C201 C211 O2 -100.5(12) . .
C206 C201 C211 O1 -98.7(11) . .
C202 C201 C211 O1 83.8(13) . .
Zn3 O3 C221 O4 16.8(15) . .
Zn3 O3 C221 C202 -164.0(7) . .
C203 C202 C221 O4 2.0(16) . .
C201 C202 C221 O4 -175.9(10) . .
C203 C202 C221 O3 -177.2(9) . .
C201 C202 C221 O3 5.0(15) . .
Zn3 O5 C241 O6 24.5(15) 5 .
Zn3 O5 C241 C204 -149.2(7) 5 .
C203 C204 C241 O6 -160.8(12) . .
C205 C204 C241 O6 16.8(17) . .
C203 C204 C241 O5 13.2(15) . .
C205 C204 C241 O5 -169.3(9) . .
C306 C301 C302 C303 3.3(15) . .
C311 C301 C302 C303 -178.8(9) . .
C306 C301 C302 C321 -175.6(10) . .
C311 C301 C302 C321 2.3(15) . .
C301 C302 C303 C304 -4.1(15) . .
C321 C302 C303 C304 174.8(9) . .
C302 C303 C304 C305 3.1(15) . .
C302 C303 C304 C341 -175.0(9) . .
C303 C304 C305 C306 -1.3(17) . .
C341 C304 C305 C306 176.9(10) . .
C304 C305 C306 C301 0.5(19) . .
C302 C301 C306 C305 -1.6(18) . .
C311 C301 C306 C305 -179.7(10) . .
Zn3 O7 C311 O8 -178.3(7) 3_665 .
Zn3 O7 C311 C301 7.7(13) 3_665 .
C306 C301 C311 O8 -82.2(12) . .
C302 C301 C311 O8 99.8(11) . .
C306 C301 C311 O7 92.2(12) . .
C302 C301 C311 O7 -85.8(12) . .
Zn4 O9 C321 O10 -17.8(17) . .
Zn4 O9 C321 C302 160.2(7) . .
C301 C302 C321 O10 175.8(10) . .
C303 C302 C321 O10 -3.1(15) . .
C301 C302 C321 O9 -2.4(15) . .
C303 C302 C321 O9 178.7(10) . .
Zn4 O11 C341 O12 -29.5(14) 5_565 .
Zn4 O11 C341 C304 150.8(7) 5_565 .
C305 C304 C341 O12 -9.8(16) . .
C303 C304 C341 O12 168.2(11) . .
C305 C304 C341 O11 169.9(9) . .
C303 C304 C341 O11 -12.1(13) . .
