#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/01/7220193.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_7220193
loop_
_publ_author_name
'Gao, Qian'
'Qin, Yaru'
'Chen, Yanmei'
'Liu, Wei'
'Li, Hai-Yan'
'Wu, Bing'
'Li, Yahong'
'Li, Wu'
_publ_section_title
;
 Cubane-type {M4O4} (M = CoII, ZnII, CuII) clusters: synthesis, crystal
 structures, and luminescent and magnetic properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA04868K
_journal_year                    2015
_chemical_formula_moiety         'C44 H52 N4 O16 Zn4'
_chemical_formula_sum            'C44 H52 N4 O16 Zn4'
_chemical_formula_weight         1154.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-04-12 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.642(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.369(5)
_cell_length_b                   8.4456(13)
_cell_length_c                   22.718(4)
_cell_measurement_reflns_used    2931
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      2.56
_cell_volume                     4598.6(14)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX-II (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and 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  0.0592
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15879
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    2.138
_exptl_absorpt_correction_T_max  0.8146
_exptl_absorpt_correction_T_min  0.6170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5736
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0539P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                3571
_reflns_number_total             5736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra04868k2.cif
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7220193
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.063276(16) 0.94779(4) 0.257944(18) 0.04434(13) Uani 1 1 d . . .
O1 O 0.10004(10) 1.0419(3) 0.20826(12) 0.0618(6) Uani 1 1 d U . .
C1 C 0.14448(16) 1.1323(5) 0.22945(18) 0.0591(7) Uani 1 1 d U . .
N1 N 0.10930(12) 1.0785(4) 0.33706(13) 0.0544(8) Uani 1 1 d . . .
Zn2 Zn 0.023999(16) 0.69356(5) 0.326538(18) 0.04594(13) Uani 1 1 d . . .
O2 O 0.01434(9) 0.9300(3) 0.31702(9) 0.0426(5) Uani 1 1 d . . .
N2 N -0.02369(13) 0.5527(4) 0.35283(15) 0.0611(7) Uani 1 1 d U . .
C2 C 0.16896(17) 1.1710(5) 0.1860(2) 0.0641(10) Uani 1 1 d . . .
C3 C 0.21504(18) 1.2647(5) 0.2040(3) 0.0749(12) Uani 1 1 d . . .
H3 H 0.2301 1.2878 0.1746 0.090 Uiso 1 1 calc R . .
O3 O -0.03171(18) 0.9128(6) 0.4100(2) 0.0781(12) Uani 0.70 1 d P A 1
H3A H -0.0537 0.9863 0.3949 0.117 Uiso 0.70 1 calc PR A 1
O3' O -0.0293(4) 1.0302(14) 0.4221(4) 0.0721(13) Uani 0.30 1 d PU B 2
H3' H -0.0536 1.0692 0.3895 0.108 Uiso 0.30 1 d PR B 2
O4 O 0.09271(10) 0.6204(3) 0.39667(12) 0.0663(7) Uani 1 1 d . . .
C4 C 0.23942(19) 1.3254(5) 0.2660(3) 0.0809(14) Uani 1 1 d . . .
H4 H 0.2712 1.3882 0.2783 0.097 Uiso 1 1 calc R . .
C5 C 0.21710(17) 1.2935(5) 0.3093(2) 0.0720(12) Uani 1 1 d . . .
H5 H 0.2335 1.3362 0.3507 0.086 Uiso 1 1 calc R . .
O5 O -0.05687(9) 0.7102(2) 0.23981(10) 0.0431(5) Uani 1 1 d . . .
C6 C 0.16933(15) 1.1963(4) 0.29173(19) 0.0546(9) Uani 1 1 d . . .
O6 O -0.1713(8) 0.728(3) 0.1507(6) 0.088(6) Uani 0.61(5) 1 d P C 1
H6 H -0.1604 0.6728 0.1286 0.131 Uiso 0.61(5) 1 calc PR C 1
O6' O -0.1806(5) 0.628(6) 0.1406(6) 0.095(9) Uani 0.39(5) 1 d P C 2
H6' H -0.1565 0.6269 0.1266 0.143 Uiso 0.39(5) 1 calc PR C 2
C7 C 0.14932(15) 1.1715(4) 0.34090(19) 0.0578(9) Uani 1 1 d . . .
H7 H 0.1670 1.2279 0.3793 0.069 Uiso 1 1 calc R . .
O7 O 0.14258(13) 1.1016(4) 0.12676(14) 0.0898(10) Uani 1 1 d . . .
C8 C 0.09710(16) 1.0529(5) 0.39344(17) 0.0625(11) Uani 1 1 d . . .
H8A H 0.1101 1.1429 0.4225 0.075 Uiso 1 1 calc R . .
H8B H 0.1167 0.9594 0.4167 0.075 Uiso 1 1 calc R . .
O8 O 0.19280(13) 0.5706(4) 0.48290(16) 0.0942(10) Uani 1 1 d . . .
C9 C 0.03535(15) 1.0318(4) 0.37251(16) 0.0509(9) Uani 1 1 d . A .
H9 H 0.0173 1.1354 0.3600 0.061 Uiso 1 1 calc R . .
C10 C 0.02248(17) 0.9663(6) 0.42644(18) 0.0702(11) Uani 1 1 d U . .
H10A H 0.0478 0.8790 0.4462 0.084 Uiso 1 1 calc R A 1
H10B H 0.0306 1.0479 0.4592 0.084 Uiso 1 1 calc R A 1
C11 C 0.1634(2) 1.1305(8) 0.0792(2) 0.1098(19) Uani 1 1 d . . .
H11A H 0.1586 1.2403 0.0673 0.165 Uiso 1 1 calc R . .
H11B H 0.1434 1.0666 0.0417 0.165 Uiso 1 1 calc R . .
H11C H 0.2024 1.1041 0.0966 0.165 Uiso 1 1 calc R . .
C12 C 0.09675(17) 0.5220(4) 0.44325(17) 0.0565(9) Uani 1 1 d . . .
C13 C 0.15165(19) 0.4907(5) 0.49167(19) 0.0696(11) Uani 1 1 d . . .
C14 C 0.1597(2) 0.3878(6) 0.5420(2) 0.0806(13) Uani 1 1 d . . .
H14 H 0.1955 0.3672 0.5729 0.097 Uiso 1 1 calc R . .
C15 C 0.1141(2) 0.3149(5) 0.5465(2) 0.0834(15) Uani 1 1 d . . .
H15 H 0.1198 0.2452 0.5804 0.100 Uiso 1 1 calc R . .
C16 C 0.0618(2) 0.3443(5) 0.50229(19) 0.0693(12) Uani 1 1 d . . .
H16 H 0.0319 0.2962 0.5068 0.083 Uiso 1 1 calc R . .
C17 C 0.05146(18) 0.4469(4) 0.44908(18) 0.0579(8) Uani 1 1 d U . .
C18 C -0.00508(18) 0.4649(4) 0.40418(18) 0.0586(8) Uani 1 1 d U . .
H18 H -0.0315 0.4076 0.4126 0.070 Uiso 1 1 calc R . .
C19 C -0.08392(16) 0.5725(5) 0.31442(18) 0.0636(8) Uani 1 1 d U . .
H19A H -0.0973 0.6596 0.3320 0.076 Uiso 1 1 calc R . .
H19B H -0.1031 0.4772 0.3177 0.076 Uiso 1 1 calc R . .
C20 C -0.09741(15) 0.6046(5) 0.24514(18) 0.0565(9) Uani 1 1 d . C .
H20 H -0.0946 0.5039 0.2253 0.068 Uiso 1 1 calc R . .
C21 C -0.15516(16) 0.6643(6) 0.2093(2) 0.0795(13) Uani 1 1 d . . .
H21A H -0.1802 0.5766 0.2052 0.095 Uiso 1 1 calc R C 1
H21B H -0.1616 0.7428 0.2366 0.095 Uiso 1 1 calc R C 1
C22 C 0.24862(19) 0.5354(6) 0.5237(3) 0.1033(17) Uani 1 1 d . . .
H22A H 0.2558 0.5624 0.5676 0.155 Uiso 1 1 calc R . .
H22B H 0.2729 0.5955 0.5104 0.155 Uiso 1 1 calc R . .
H22C H 0.2553 0.4244 0.5211 0.155 Uiso 1 1 calc R . .
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'
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
O1 Zn1 O5 119.36(10) . 2
O1 Zn1 N1 91.89(11) . .
O5 Zn1 N1 123.07(11) 2 .
O1 Zn1 O2 96.59(9) . 2
O5 Zn1 O2 83.27(9) 2 2
N1 Zn1 O2 142.95(10) . 2
O1 Zn1 O2 159.58(10) . .
O5 Zn1 O2 80.88(8) 2 .
N1 Zn1 O2 77.58(9) . .
O2 Zn1 O2 82.35(8) 2 .
O1 Zn1 Zn2 159.58(8) . .
O5 Zn1 Zn2 40.79(6) 2 .
N1 Zn1 Zn2 97.75(8) . .
O2 Zn1 Zn2 86.52(6) 2 .
O2 Zn1 Zn2 40.82(6) . .
O1 Zn1 Zn2 109.92(8) . 2
O5 Zn1 Zn2 44.67(6) 2 2
N1 Zn1 Zn2 158.15(8) . 2
O2 Zn1 Zn2 38.81(6) 2 2
O2 Zn1 Zn2 82.01(6) . 2
Zn2 Zn1 Zn2 61.159(19) . 2
C1 O1 Zn1 127.8(2) . .
O1 C1 C6 124.6(3) . .
O1 C1 C2 118.2(4) . .
C6 C1 C2 117.2(4) . .
C7 N1 C8 120.3(3) . .
C7 N1 Zn1 124.3(2) . .
C8 N1 Zn1 115.3(2) . .
O4 Zn2 N2 93.07(12) . .
O4 Zn2 O2 115.80(10) . .
N2 Zn2 O2 123.79(11) . .
O4 Zn2 O5 95.14(10) . 2
N2 Zn2 O5 141.28(11) . 2
O2 Zn2 O5 85.74(8) . 2
O4 Zn2 O5 164.99(10) . .
N2 Zn2 O5 79.14(11) . .
O2 Zn2 O5 79.08(8) . .
O5 Zn2 O5 83.48(9) 2 .
O4 Zn2 Zn1 103.94(8) . .
N2 Zn2 Zn1 162.86(9) . .
O2 Zn2 Zn1 46.16(6) . .
O5 Zn2 Zn1 40.37(6) 2 .
O5 Zn2 Zn1 84.72(6) . .
O4 Zn2 Zn1 155.39(9) . 2
N2 Zn2 Zn1 101.38(10) . 2
O2 Zn2 Zn1 39.67(6) . 2
O5 Zn2 Zn1 85.99(6) 2 2
O5 Zn2 Zn1 39.59(6) . 2
Zn1 Zn2 Zn1 61.954(19) . 2
C9 O2 Zn2 121.0(2) . .
C9 O2 Zn1 124.9(2) . 2
Zn2 O2 Zn1 101.52(9) . 2
C9 O2 Zn1 112.46(18) . .
Zn2 O2 Zn1 93.02(8) . .
Zn1 O2 Zn1 97.08(8) 2 .
C18 N2 C19 120.7(3) . .
C18 N2 Zn2 124.2(3) . .
C19 N2 Zn2 114.5(2) . .
C3 C2 O7 124.9(4) . .
C3 C2 C1 121.9(4) . .
O7 C2 C1 113.2(3) . .
C2 C3 C4 120.1(4) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C10 O3 H3A 109.5 . .
C10 O3 H3' 91.0 . .
H3A O3 H3' 18.6 . .
C12 O4 Zn2 126.5(2) . .
C5 C4 C3 120.2(4) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 120.8(4) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C20 O5 Zn1 122.9(2) . 2
C20 O5 Zn2 125.6(2) . 2
Zn1 O5 Zn2 98.84(9) 2 2
C20 O5 Zn2 111.02(19) . .
Zn1 O5 Zn2 95.74(8) 2 .
Zn2 O5 Zn2 96.01(9) 2 .
C1 C6 C5 119.8(4) . .
C1 C6 C7 124.2(3) . .
C5 C6 C7 116.0(4) . .
C21 O6 H6 109.5 . .
C21 O6' H6' 109.5 . .
N1 C7 C6 126.3(3) . .
N1 C7 H7 116.8 . .
C6 C7 H7 116.8 . .
C2 O7 C11 118.4(4) . .
N1 C8 C9 110.2(3) . .
N1 C8 H8A 109.6 . .
C9 C8 H8A 109.6 . .
N1 C8 H8B 109.6 . .
C9 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
C13 O8 C22 118.5(4) . .
O2 C9 C8 108.6(3) . .
O2 C9 C10 111.1(3) . .
C8 C9 C10 111.6(3) . .
O2 C9 H9 108.5 . .
C8 C9 H9 108.5 . .
C10 C9 H9 108.5 . .
O3 C10 C9 117.0(3) . .
O3 C10 H10A 108.0 . .
C9 C10 H10A 108.0 . .
O3 C10 H10B 108.0 . .
C9 C10 H10B 108.0 . .
H10A C10 H10B 107.3 . .
O7 C11 H11A 109.5 . .
O7 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O7 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O4 C12 C17 125.0(3) . .
O4 C12 C13 116.9(4) . .
C17 C12 C13 118.1(3) . .
O8 C13 C14 125.3(4) . .
O8 C13 C12 114.1(3) . .
C14 C13 C12 120.6(4) . .
C13 C14 C15 120.1(5) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C16 C15 C14 120.6(4) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 121.5(4) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
C12 C17 C16 119.1(4) . .
C12 C17 C18 124.2(3) . .
C16 C17 C18 116.7(4) . .
N2 C18 C17 126.8(4) . .
N2 C18 H18 116.6 . .
C17 C18 H18 116.6 . .
N2 C19 C20 111.8(3) . .
N2 C19 H19A 109.2 . .
C20 C19 H19A 109.2 . .
N2 C19 H19B 109.2 . .
C20 C19 H19B 109.2 . .
H19A C19 H19B 107.9 . .
O5 C20 C21 111.9(3) . .
O5 C20 C19 110.2(3) . .
C21 C20 C19 112.4(3) . .
O5 C20 H20 107.4 . .
C21 C20 H20 107.4 . .
C19 C20 H20 107.4 . .
O6 C21 O6' 36.9(8) . .
O6 C21 C20 120.9(7) . .
O6' C21 C20 115.2(14) . .
O6 C21 H21A 107.1 . .
O6' C21 H21A 75.2 . .
C20 C21 H21A 107.1 . .
O6 C21 H21B 107.1 . .
O6' C21 H21B 135.1 . .
C20 C21 H21B 107.1 . .
H21A C21 H21B 106.8 . .
O8 C22 H22A 109.5 . .
O8 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O8 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.939(2) .
Zn1 O5 2.016(2) 2
Zn1 N1 2.026(3) .
Zn1 O2 2.051(2) 2
Zn1 O2 2.221(2) .
Zn1 Zn2 3.0752(6) .
Zn1 Zn2 3.1475(6) 2
O1 C1 1.310(4) .
C1 C6 1.397(5) .
C1 C2 1.425(5) .
N1 C7 1.289(4) .
N1 C8 1.461(4) .
Zn2 O4 1.948(2) .
Zn2 N2 1.995(3) .
Zn2 O2 2.013(2) .
Zn2 O5 2.033(2) 2
Zn2 O5 2.224(2) .
Zn2 Zn1 3.1475(6) 2
O2 C9 1.433(4) .
O2 Zn1 2.051(2) 2
N2 C18 1.294(4) .
N2 C19 1.468(5) .
C2 C3 1.362(6) .
C2 O7 1.363(5) .
C3 C4 1.379(7) .
C3 H3 0.9300 .
O3 C10 1.393(5) .
O3 H3A 0.8200 .
O3' H3' 0.8197 .
O4 C12 1.315(4) .
C4 C5 1.367(5) .
C4 H4 0.9300 .
C5 C6 1.414(5) .
C5 H5 0.9300 .
O5 C20 1.435(4) .
O5 Zn1 2.016(2) 2
O5 Zn2 2.033(2) 2
C6 C7 1.436(5) .
O6 C21 1.331(9) .
O6 H6 0.8200 .
O6' C21 1.452(19) .
O6' H6' 0.8200 .
C7 H7 0.9300 .
O7 C11 1.423(5) .
C8 C9 1.504(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
O8 C13 1.361(5) .
O8 C22 1.406(5) .
C9 C10 1.507(5) .
C9 H9 0.9800 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C17 1.406(5) .
C12 C13 1.431(5) .
C13 C14 1.380(6) .
C14 C15 1.391(6) .
C14 H14 0.9300 .
C15 C16 1.348(6) .
C15 H15 0.9300 .
C16 C17 1.418(5) .
C16 H16 0.9300 .
C17 C18 1.421(5) .
C18 H18 0.9300 .
C19 C20 1.487(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.484(5) .
C20 H20 0.9800 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 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
O3 H3A O1 0.82 2.19 2.759(5) 126.2 2
O3 H3A O7 0.82 2.39 3.122(6) 148.7 2
O3' H3' O1 0.82 2.05 2.766(10) 145.2 2
O3' H3' O7 0.82 2.24 2.784(11) 124.7 2
O6 H6 O8 0.82 2.47 3.142(18) 140.3 2
O6 H6 O4 0.82 2.14 2.852(9) 145.6 2
O6' H6' O4 0.82 1.96 2.779(17) 173.4 2
O6' H6' O8 0.82 2.31 2.73(2) 112.2 2
C16 H16 O3 0.93 2.59 3.262(5) 129.6 5_566
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 Zn1 O1 C1 -119.7(3) 2 .
N1 Zn1 O1 C1 10.4(3) . .
O2 Zn1 O1 C1 154.3(3) 2 .
O2 Zn1 O1 C1 68.5(4) . .
Zn2 Zn1 O1 C1 -108.0(3) . .
Zn2 Zn1 O1 C1 -168.1(3) 2 .
Zn1 O1 C1 C6 -9.6(6) . .
Zn1 O1 C1 C2 171.5(3) . .
O1 Zn1 N1 C7 -4.9(3) . .
O5 Zn1 N1 C7 122.5(3) 2 .
O2 Zn1 N1 C7 -108.4(3) 2 .
O2 Zn1 N1 C7 -167.2(3) . .
Zn2 Zn1 N1 C7 157.1(3) . .
Zn2 Zn1 N1 C7 171.5(2) 2 .
O1 Zn1 N1 C8 179.5(3) . .
O5 Zn1 N1 C8 -53.2(3) 2 .
O2 Zn1 N1 C8 75.9(3) 2 .
O2 Zn1 N1 C8 17.1(3) . .
Zn2 Zn1 N1 C8 -18.6(3) . .
Zn2 Zn1 N1 C8 -4.2(4) 2 .
O1 Zn1 Zn2 O4 65.6(2) . .
O5 Zn1 Zn2 O4 81.41(13) 2 .
N1 Zn1 Zn2 O4 -51.85(12) . .
O2 Zn1 Zn2 O4 165.14(11) 2 .
O2 Zn1 Zn2 O4 -112.54(12) . .
Zn2 Zn1 Zn2 O4 134.21(9) 2 .
O1 Zn1 Zn2 N2 -121.7(4) . .
O5 Zn1 Zn2 N2 -105.9(3) 2 .
N1 Zn1 Zn2 N2 120.9(3) . .
O2 Zn1 Zn2 N2 -22.1(3) 2 .
O2 Zn1 Zn2 N2 60.2(3) . .
Zn2 Zn1 Zn2 N2 -53.1(3) 2 .
O1 Zn1 Zn2 O2 178.1(2) . .
O5 Zn1 Zn2 O2 -166.05(12) 2 .
N1 Zn1 Zn2 O2 60.69(12) . .
O2 Zn1 Zn2 O2 -82.32(10) 2 .
Zn2 Zn1 Zn2 O2 -113.25(8) 2 .
O1 Zn1 Zn2 O5 -15.8(2) . 2
N1 Zn1 Zn2 O5 -133.26(13) . 2
O2 Zn1 Zn2 O5 83.73(11) 2 2
O2 Zn1 Zn2 O5 166.05(12) . 2
Zn2 Zn1 Zn2 O5 52.80(9) 2 2
O1 Zn1 Zn2 O5 -102.0(2) . .
O5 Zn1 Zn2 O5 -86.14(11) 2 .
N1 Zn1 Zn2 O5 140.60(10) . .
O2 Zn1 Zn2 O5 -2.40(8) 2 .
O2 Zn1 Zn2 O5 79.91(10) . .
Zn2 Zn1 Zn2 O5 -33.34(6) 2 .
O1 Zn1 Zn2 Zn1 -136.1(2) . 2
O5 Zn1 Zn2 Zn1 -120.28(9) 2 2
N1 Zn1 Zn2 Zn1 106.46(9) . 2
O2 Zn1 Zn2 Zn1 -36.54(6) 2 2
O2 Zn1 Zn2 Zn1 45.77(8) . 2
Zn2 Zn1 Zn2 Zn1 -67.479(18) 2 2
O4 Zn2 O2 C9 -33.9(2) . .
N2 Zn2 O2 C9 79.3(2) . .
O5 Zn2 O2 C9 -127.6(2) 2 .
O5 Zn2 O2 C9 148.3(2) . .
Zn1 Zn2 O2 C9 -118.6(2) . .
Zn1 Zn2 O2 C9 143.6(3) 2 .
O4 Zn2 O2 Zn1 -177.49(9) . 2
N2 Zn2 O2 Zn1 -64.22(14) . 2
O5 Zn2 O2 Zn1 88.85(9) 2 2
O5 Zn2 O2 Zn1 4.68(8) . 2
Zn1 Zn2 O2 Zn1 97.86(9) . 2
O4 Zn2 O2 Zn1 84.65(10) . .
N2 Zn2 O2 Zn1 -162.08(11) . .
O5 Zn2 O2 Zn1 -9.01(8) 2 .
O5 Zn2 O2 Zn1 -93.18(8) . .
Zn1 Zn2 O2 Zn1 -97.86(9) 2 .
O1 Zn1 O2 C9 -52.6(4) . .
O5 Zn1 O2 C9 134.7(2) 2 .
N1 Zn1 O2 C9 7.7(2) . .
O2 Zn1 O2 C9 -140.96(19) 2 .
Zn2 Zn1 O2 C9 125.5(2) . .
Zn2 Zn1 O2 C9 179.9(2) 2 .
O1 Zn1 O2 Zn2 -178.1(2) . .
O5 Zn1 O2 Zn2 9.18(8) 2 .
N1 Zn1 O2 Zn2 -117.78(11) . .
O2 Zn1 O2 Zn2 93.55(7) 2 .
Zn2 Zn1 O2 Zn2 54.36(6) 2 .
O1 Zn1 O2 Zn1 79.9(3) . 2
O5 Zn1 O2 Zn1 -92.83(9) 2 2
N1 Zn1 O2 Zn1 140.21(12) . 2
O2 Zn1 O2 Zn1 -8.46(12) 2 2
Zn2 Zn1 O2 Zn1 -102.01(10) . 2
Zn2 Zn1 O2 Zn1 -47.65(6) 2 2
O4 Zn2 N2 C18 4.8(3) . .
O2 Zn2 N2 C18 -119.3(3) . .
O5 Zn2 N2 C18 106.9(3) 2 .
O5 Zn2 N2 C18 171.9(3) . .
Zn1 Zn2 N2 C18 -168.1(2) . .
Zn1 Zn2 N2 C18 -155.2(3) 2 .
O4 Zn2 N2 C19 176.2(3) . .
O2 Zn2 N2 C19 52.1(3) . .
O5 Zn2 N2 C19 -81.7(3) 2 .
O5 Zn2 N2 C19 -16.8(2) . .
Zn1 Zn2 N2 C19 3.3(5) . .
Zn1 Zn2 N2 C19 16.2(3) 2 .
O1 C1 C2 C3 179.7(4) . .
C6 C1 C2 C3 0.8(6) . .
O1 C1 C2 O7 -2.0(6) . .
C6 C1 C2 O7 179.0(4) . .
O7 C2 C3 C4 -178.1(4) . .
C1 C2 C3 C4 0.0(7) . .
N2 Zn2 O4 C12 -4.8(3) . .
O2 Zn2 O4 C12 125.4(3) . .
O5 Zn2 O4 C12 -146.9(3) 2 .
O5 Zn2 O4 C12 -62.9(5) . .
Zn1 Zn2 O4 C12 173.1(3) . .
Zn1 Zn2 O4 C12 121.5(3) 2 .
C2 C3 C4 C5 -0.8(7) . .
C3 C4 C5 C6 0.9(7) . .
O4 Zn2 O5 C20 54.3(4) . .
N2 Zn2 O5 C20 -5.4(2) . .
O2 Zn2 O5 C20 -133.2(2) . .
O5 Zn2 O5 C20 139.85(19) 2 .
Zn1 Zn2 O5 C20 -179.6(2) . .
Zn1 Zn2 O5 C20 -128.6(2) 2 .
O4 Zn2 O5 Zn1 -177.1(3) . 2
N2 Zn2 O5 Zn1 123.18(12) . 2
O2 Zn2 O5 Zn1 -4.69(8) . 2
O5 Zn2 O5 Zn1 -91.59(8) 2 2
Zn1 Zn2 O5 Zn1 -51.01(6) . 2
O4 Zn2 O5 Zn2 -77.6(3) . 2
N2 Zn2 O5 Zn2 -137.27(12) . 2
O2 Zn2 O5 Zn2 94.86(9) . 2
O5 Zn2 O5 Zn2 7.96(12) 2 2
Zn1 Zn2 O5 Zn2 48.54(7) . 2
Zn1 Zn2 O5 Zn2 99.55(10) 2 2
O1 C1 C6 C5 -179.6(4) . .
C2 C1 C6 C5 -0.7(6) . .
O1 C1 C6 C7 -0.1(7) . .
C2 C1 C6 C7 178.8(4) . .
C4 C5 C6 C1 -0.2(6) . .
C4 C5 C6 C7 -179.7(4) . .
C8 N1 C7 C6 173.8(4) . .
Zn1 N1 C7 C6 -1.7(6) . .
C1 C6 C7 N1 6.0(6) . .
C5 C6 C7 N1 -174.5(4) . .
C3 C2 O7 C11 -1.4(7) . .
C1 C2 O7 C11 -179.6(4) . .
C7 N1 C8 C9 145.4(4) . .
Zn1 N1 C8 C9 -38.7(4) . .
Zn2 O2 C9 C8 79.1(3) . .
Zn1 O2 C9 C8 -146.1(2) 2 .
Zn1 O2 C9 C8 -29.3(3) . .
Zn2 O2 C9 C10 -43.9(4) . .
Zn1 O2 C9 C10 90.8(3) 2 .
Zn1 O2 C9 C10 -152.3(3) . .
N1 C8 C9 O2 43.3(4) . .
N1 C8 C9 C10 166.1(3) . .
O2 C9 C10 O3 -46.6(5) . .
C8 C9 C10 O3 -168.0(4) . .
Zn2 O4 C12 C17 2.5(5) . .
Zn2 O4 C12 C13 -177.0(3) . .
C22 O8 C13 C14 7.0(7) . .
C22 O8 C13 C12 -173.3(4) . .
O4 C12 C13 O8 0.8(5) . .
C17 C12 C13 O8 -178.8(3) . .
O4 C12 C13 C14 -179.5(4) . .
C17 C12 C13 C14 1.0(6) . .
O8 C13 C14 C15 178.9(4) . .
C12 C13 C14 C15 -0.9(7) . .
C13 C14 C15 C16 -0.4(7) . .
C14 C15 C16 C17 1.5(6) . .
O4 C12 C17 C16 -179.4(3) . .
C13 C12 C17 C16 0.1(5) . .
O4 C12 C17 C18 1.5(6) . .
C13 C12 C17 C18 -179.0(4) . .
C15 C16 C17 C12 -1.3(6) . .
C15 C16 C17 C18 177.8(4) . .
C19 N2 C18 C17 -173.6(4) . .
Zn2 N2 C18 C17 -2.7(5) . .
C12 C17 C18 N2 -1.3(6) . .
C16 C17 C18 N2 179.6(4) . .
C18 N2 C19 C20 -151.6(4) . .
Zn2 N2 C19 C20 36.7(4) . .
Zn1 O5 C20 C21 39.2(4) 2 .
Zn2 O5 C20 C21 -94.3(4) 2 .
Zn2 O5 C20 C21 151.3(3) . .
Zn1 O5 C20 C19 -86.6(3) 2 .
Zn2 O5 C20 C19 139.9(3) 2 .
Zn2 O5 C20 C19 25.5(4) . .
N2 C19 C20 O5 -40.1(4) . .
N2 C19 C20 C21 -165.6(3) . .
O5 C20 C21 O6 42.3(16) . .
C19 C20 C21 O6 166.8(15) . .
O5 C20 C21 O6' 83.8(18) . .
C19 C20 C21 O6' -151.6(17) . .
