#------------------------------------------------------------------------------
#$Date: 2015-08-08 04:21:07 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153110 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/08/7220820.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_7220820
loop_
_publ_author_name
'Bello, Lizaira'
'Quintero, Marilyn'
'Mora, Asiloé J.'
'González, Teresa'
'Escalona, Ana'
'Añez, Rafael'
'Ávila, Edward E.'
'Briceño, Alexander'
_publ_section_title
;
 Study of temperature and ligand flexibility effects on coordination
 polymer formation from cyclobutanetetracarboxylic acid
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5921
_journal_paper_doi               10.1039/C5CE00646E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C20 H22 N2 O11 Zn2'
_chemical_formula_sum            'C20 H22 N2 O11 Zn2'
_chemical_formula_weight         597.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-05-22 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.233(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.023(2)
_cell_length_b                   10.1643(13)
_cell_length_c                   18.196(3)
_cell_measurement_reflns_used    14247
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7415
_cell_measurement_theta_min      1.4893
_cell_volume                     2533.7(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'DIAMOND Brandenburg (2007)'
_computing_publication_material
'PLATON (Spek, 2003) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
'Superflip (Palatinus & Chupias, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_details
;
scan:
    Number of images: 180
               Slice: 0.0000 - 360.0000
         Image width: 2.0000
            Exp time: 60.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 42.3300
              2theta: -10.0889
scan:
    Number of images: 17
               Slice: -24.0000 - 10.0000
         Image width: 2.0000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 90.0000
                 Phi: 0.0000
                 XTD: 42.3300
              2theta: -10.0889
scan:
    Number of images: 20
               Slice: -30.0000 - 10.0000
         Image width: 2.0000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 90.0000
                 Phi: 90.0000
                 XTD: 42.3300
              2theta: -10.0889
scan:
    Number of images: 20
               Slice: -30.0000 - 10.0000
         Image width: 2.0000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 90.0000
                 Phi: 180.0000
                 XTD: 42.3300
              2theta: -10.0889
scan:
    Number of images: 20
               Slice: -30.0000 - 10.0000
         Image width: 2.0000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 90.0000
                 Phi: 270.0000
                 XTD: 42.3300
              2theta: -10.0889

;
_diffrn_measurement_device
;
Mercury (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC7: Eulerian 3-circle
;
_diffrn_measurement_device_type  'Rigaku, AFC-7'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0187
_diffrn_orient_matrix_UB_12      -0.0706
_diffrn_orient_matrix_UB_13      -0.0010
_diffrn_orient_matrix_UB_21      0.0929
_diffrn_orient_matrix_UB_22      -0.0243
_diffrn_orient_matrix_UB_23      -0.0214
_diffrn_orient_matrix_UB_31      0.0051
_diffrn_orient_matrix_UB_32      -0.0277
_diffrn_orient_matrix_UB_33      0.0533
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_laue_measured_fraction_full 0.963
_diffrn_reflns_laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21935
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.735
_diffrn_reflns_theta_min         1.486
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998), Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0334P)²+2.6624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0788
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4124
_reflns_number_total             4737
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce00646e2.cif
_cod_data_source_block           cd10710_001_sq
_cod_depositor_comments
'Adding full bibliography for 7220820--7220822.cif.'
_cod_original_cell_volume        2533.6(6)
_cod_database_code               7220820
_publcif_datablock.id            {87d4c8fb-1498-4e36-9dea-98e36e82bde7}
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.11150(2) 0.27736(3) 0.23655(2) 0.02700(10) Uani 1 1 d . .
Zn2 Zn -0.15583(2) 1.05025(3) 0.04666(2) 0.02265(9) Uani 1 1 d . .
C1 C 0.17467(19) 0.6650(3) 0.20190(15) 0.0255(6) Uani 1 1 d . .
H1 H 0.2385 0.7064 0.2163 0.031 Uiso 1 1 calc R U
C2 C 0.10889(18) 0.7402(3) 0.23557(14) 0.0242(5) Uani 1 1 d . .
H2 H 0.1308 0.8318 0.2465 0.029 Uiso 1 1 calc R U
C3 C 0.02346(18) 0.7310(2) 0.15121(14) 0.0218(5) Uani 1 1 d . .
H3 H -0.0121 0.6493 0.1492 0.026 Uiso 1 1 calc R U
C4 C 0.09852(19) 0.7023(2) 0.11489(15) 0.0244(5) Uani 1 1 d . .
H4 H 0.0800 0.6272 0.0778 0.029 Uiso 1 1 calc R U
C5 C 0.1812(2) 0.5185(3) 0.21858(16) 0.0316(6) Uani 1 1 d . .
C6 C 0.09737(19) 0.6846(2) 0.30745(15) 0.0246(5) Uani 1 1 d . .
C7 C -0.04941(19) 0.8407(2) 0.12414(15) 0.0251(6) Uani 1 1 d . .
C8 C -0.13045(19) 1.1793(3) -0.08132(15) 0.0267(6) Uani 1 1 d . .
O1 O 0.09923(16) 0.45599(18) 0.19243(12) 0.0382(5) Uani 1 1 d . .
O2 O 0.26031(17) 0.4651(2) 0.25612(14) 0.0503(6) Uani 1 1 d . .
O3 O 0.01465(14) 0.67915(19) 0.30960(11) 0.0338(4) Uani 1 1 d . .
O4 O -0.17405(13) 1.14528(18) 0.13505(10) 0.0283(4) Uani 1 1 d . .
O5 O -0.05619(14) 0.91217(19) 0.06528(11) 0.0323(4) Uani 1 1 d . .
O6 O 0.10395(14) 0.35693(19) 0.33976(11) 0.0332(4) Uani 1 1 d . .
O7 O -0.11794(17) 1.19105(19) -0.00752(12) 0.0411(5) Uani 1 1 d . .
O8 O -0.16755(17) 1.0822(2) -0.12343(13) 0.0448(5) Uani 1 1 d . .
N1 N 0.22348(16) 0.1531(2) 0.29592(14) 0.0315(5) Uani 1 1 d . .
C9 C 0.3050(2) 0.1506(4) 0.2833(2) 0.0533(9) Uani 1 1 d . .
H9 H 0.3112 0.2099 0.2467 0.064 Uiso 1 1 calc R U
C10 C 0.3802(3) 0.0640(4) 0.3221(3) 0.0631(11) Uani 1 1 d . .
H10 H 0.4356 0.0656 0.3114 0.076 Uiso 1 1 calc R U
C11 C 0.3735(2) -0.0253(3) 0.3770(2) 0.0504(9) Uani 1 1 d . .
C12 C 0.2891(3) -0.0233(4) 0.3885(3) 0.0648(11) Uani 1 1 d . .
H12 H 0.2803 -0.0826 0.4238 0.078 Uiso 1 1 calc R U
C13 C 0.2168(3) 0.0667(3) 0.3477(2) 0.0532(9) Uani 1 1 d . .
H13 H 0.1605 0.0664 0.3571 0.064 Uiso 1 1 calc R U
N2 N 0.70864(17) -0.4691(2) 0.49390(14) 0.0322(5) Uani 1 1 d . .
C14 C 0.6649(2) -0.4293(3) 0.54078(19) 0.0412(7) Uani 1 1 d . .
H14 H 0.6951 -0.4462 0.5958 0.049 Uiso 1 1 calc R U
C15 C 0.5767(2) -0.3642(3) 0.5108(2) 0.0512(9) Uani 1 1 d . .
H15 H 0.5484 -0.3384 0.5454 0.061 Uiso 1 1 calc R U
C16 C 0.5300(2) -0.3371(3) 0.4291(2) 0.0482(8) Uani 1 1 d . .
C17 C 0.5746(3) -0.3801(4) 0.3817(2) 0.0688(12) Uani 1 1 d . .
H17 H 0.5451 -0.3660 0.3263 0.083 Uiso 1 1 calc R U
C18 C 0.6629(3) -0.4442(4) 0.4151(2) 0.0558(10) Uani 1 1 d . .
H18 H 0.6920 -0.4713 0.3813 0.067 Uiso 1 1 calc R U
C19 C 0.4563(3) -0.1199(4) 0.4213(3) 0.0731(13) Uani 1 1 d . .
H19A H 0.5141 -0.0903 0.4150 0.088 Uiso 1 1 calc R U
H19B H 0.4704 -0.1169 0.4783 0.088 Uiso 1 1 calc R U
C20 C 0.4363(3) -0.2574(4) 0.3936(3) 0.0652(11) Uani 1 1 d . .
H20A H 0.4102 -0.2603 0.3352 0.078 Uiso 1 1 calc R U
H20B H 0.3882 -0.2947 0.4103 0.078 Uiso 1 1 calc R U
O1W O 0.2115(3) 0.1295(4) 0.5440(3) 0.1084(12) Uani 1 1 d D .
H1A H 0.170(4) 0.073(6) 0.517(4) 0.163 Uiso 1 1 d D U
H1B H 0.190(5) 0.169(6) 0.573(4) 0.163 Uiso 1 1 d D U
O2W O 0.1157(2) 0.1960(3) 0.11665(15) 0.0475(6) Uani 1 1 d D .
H2A H 0.066(3) 0.208(7) 0.075(2) 0.16(3) Uiso 1 1 d D .
H2B H 0.140(4) 0.122(3) 0.118(4) 0.14(2) Uiso 1 1 d D .
O3W O 0.0885(2) 0.9410(3) 0.43797(16) 0.0605(7) Uani 1 1 d D .
H3A H 0.105(3) 0.863(3) 0.457(3) 0.091 Uiso 1 1 d D U
H3B H 0.0290(17) 0.944(5) 0.404(2) 0.091 Uiso 1 1 d D U
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
_geom_angle_publ_flag
O1 Zn1 O3 112.14(9) . 2_545 y
O1 Zn1 N1 135.49(9) . . y
O3 Zn1 N1 110.47(9) 2_545 . y
O1 Zn1 O6 88.79(8) . . y
O3 Zn1 O6 100.32(7) 2_545 . y
N1 Zn1 O6 95.83(9) . . y
O1 Zn1 O2W 88.84(9) . . y
O3 Zn1 O2W 79.43(8) 2_545 . y
N1 Zn1 O2W 86.74(9) . . y
O6 Zn1 O2W 177.31(9) . . y
O7 Zn2 O5 104.48(8) . . y
O7 Zn2 O4 102.59(8) . . y
O5 Zn2 O4 123.50(8) . . y
O7 Zn2 N2 120.13(10) . 4_465 y
O5 Zn2 N2 109.48(9) . 4_465 y
O4 Zn2 N2 97.77(8) . 4_465 y
C5 C1 C2 113.7(2) . . ?
C5 C1 C4 113.6(2) . . ?
C2 C1 C4 87.75(18) . . ?
C5 C1 H1 113.1 . . ?
C2 C1 H1 113.1 . . ?
C4 C1 H1 113.1 . . ?
C6 C2 C3 119.8(2) . . ?
C6 C2 C1 118.5(2) . . ?
C3 C2 C1 88.96(18) . . ?
C6 C2 H2 109.3 . . ?
C3 C2 H2 109.3 . . ?
C1 C2 H2 109.3 . . ?
C7 C3 C2 118.6(2) . . ?
C7 C3 C4 124.2(2) . . ?
C2 C3 C4 88.98(18) . . ?
C7 C3 H3 107.8 . . ?
C2 C3 H3 107.8 . . ?
C4 C3 H3 107.8 . . ?
C8 C4 C3 115.4(2) 3_575 . ?
C8 C4 C1 112.2(2) 3_575 . ?
C3 C4 C1 88.40(18) . . ?
C8 C4 H4 112.9 3_575 . ?
C3 C4 H4 112.9 . . ?
C1 C4 H4 112.9 . . ?
O2 C5 O1 123.1(3) . . ?
O2 C5 C1 121.0(3) . . ?
O1 C5 C1 115.9(2) . . ?
O3 C6 O4 122.5(2) . 2_545 ?
O3 C6 C2 120.8(2) . . ?
O4 C6 C2 116.7(2) 2_545 . ?
O6 C7 O5 121.7(2) 2 . ?
O6 C7 C3 118.2(2) 2 . ?
O5 C7 C3 120.1(2) . . ?
O8 C8 O7 124.0(2) . . ?
O8 C8 C4 121.5(2) . 3_575 ?
O7 C8 C4 114.4(2) . 3_575 ?
C5 O1 Zn1 112.93(18) . . ?
C6 O3 Zn1 137.95(17) . 2 ?
C6 O4 Zn2 116.27(17) 2 . ?
C7 O5 Zn2 110.21(17) . . ?
C7 O6 Zn1 135.07(17) 2_545 . ?
C8 O7 Zn2 120.86(18) . . ?
C13 N1 C9 117.0(3) . . ?
C13 N1 Zn1 120.4(2) . . ?
C9 N1 Zn1 122.6(2) . . ?
N1 C9 C10 122.7(3) . . ?
N1 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 116.5(3) . . ?
C12 C11 C19 122.6(4) . . ?
C10 C11 C19 120.9(4) . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
N1 C13 C12 123.4(3) . . ?
N1 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C14 N2 C18 117.2(3) . . ?
C14 N2 Zn2 118.74(19) . 4_666 ?
C18 N2 Zn2 123.9(2) . 4_666 ?
N2 C14 C15 122.5(3) . . ?
N2 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 116.7(3) . . ?
C17 C16 C20 120.9(3) . . ?
C15 C16 C20 122.3(3) . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
N2 C18 C17 122.8(3) . . ?
N2 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C20 C19 C11 114.4(3) . . ?
C20 C19 H19A 108.7 . . ?
C11 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C11 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 C16 109.8(3) . . ?
C19 C20 H20A 109.7 . . ?
C16 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C16 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
H1A O1W H1B 108(7) . . ?
Zn1 O2W H2A 117(5) . . ?
Zn1 O2W H2B 117(4) . . ?
H2A O2W H2B 113(6) . . ?
H3A O3W H3B 112(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9631(19) . y
Zn1 O3 1.9967(19) 2_545 y
Zn1 N1 2.025(2) . y
Zn1 O6 2.0902(18) . y
Zn1 O2W 2.358(2) . y
Zn2 O7 1.9505(19) . y
Zn2 O5 1.9770(19) . y
Zn2 O4 1.9891(17) . y
Zn2 N2 2.035(2) 4_465 y
C1 C5 1.514(4) . ?
C1 C2 1.560(3) . ?
C1 C4 1.572(3) . ?
C1 H1 0.9800 . ?
C2 C6 1.499(3) . ?
C2 C3 1.547(3) . ?
C2 H2 0.9800 . ?
C3 C7 1.497(4) . ?
C3 C4 1.551(3) . ?
C3 H3 0.9800 . ?
C4 C8 1.514(3) 3_575 ?
C4 H4 0.9800 . ?
C5 O2 1.228(3) . y
C5 O1 1.291(4) . y
C6 O3 1.261(3) . y
C6 O4 1.262(3) 2_545 y
C7 O6 1.254(3) 2 y
C7 O5 1.263(3) . y
C8 O8 1.233(3) . y
C8 O7 1.283(3) . y
C8 C4 1.514(3) 3_575 ?
O3 Zn1 1.9967(19) 2 ?
O4 C6 1.262(3) 2 ?
O6 C7 1.254(3) 2_545 ?
N1 C13 1.321(4) . ?
N1 C9 1.335(4) . ?
C9 C10 1.377(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(5) . ?
C11 C19 1.515(4) . ?
C12 C13 1.379(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
N2 C14 1.336(4) . ?
N2 C18 1.336(4) . ?
N2 Zn2 2.035(2) 4_666 ?
C14 C15 1.378(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(5) . ?
C16 C20 1.519(4) . ?
C17 C18 1.375(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.473(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
O1W H1A 0.84(2) . ?
O1W H1B 0.84(2) . ?
O2W H2A 0.83(2) . ?
O2W H2B 0.84(2) . ?
O3W H3A 0.861(19) . ?
O3W H3B 0.854(19) . ?
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
O1W H1B O2W 0.84(2) 2.11(3) 2.921(4) 163(7) 4_566
O2W H2B O8 0.84(2) 2.11(2) 2.922(4) 165(6) 3_565
O3W H3A O7 0.861(19) 1.95(2) 2.792(3) 167(4) 2_545
O3W H3B O1 0.854(19) 2.01(2) 2.848(4) 169(5) 2
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
_geom_torsion_publ_flag
C5 C1 C2 C6 27.1(3) . . ?
C4 C1 C2 C6 141.9(2) . . ?
C5 C1 C2 C3 -96.6(2) . . ?
C4 C1 C2 C3 18.17(18) . . ?
C6 C2 C3 C7 90.0(3) . . ?
C1 C2 C3 C7 -147.4(2) . . ?
C6 C2 C3 C4 -141.0(2) . . ?
C1 C2 C3 C4 -18.42(18) . . ?
C7 C3 C4 C8 28.8(3) . 3_575 ?
C2 C3 C4 C8 -95.6(2) . 3_575 ?
C7 C3 C4 C1 142.7(2) . . ?
C2 C3 C4 C1 18.27(19) . . ?
C5 C1 C4 C8 -146.3(2) . 3_575 ?
C2 C1 C4 C8 98.7(2) . 3_575 ?
C5 C1 C4 C3 96.9(2) . . ?
C2 C1 C4 C3 -18.13(18) . . ?
C2 C1 C5 O2 -122.0(3) . . ?
C4 C1 C5 O2 139.7(3) . . ?
C2 C1 C5 O1 56.7(3) . . ?
C4 C1 C5 O1 -41.6(3) . . ?
C3 C2 C6 O3 -28.8(4) . . ?
C1 C2 C6 O3 -135.4(3) . . ?
C3 C2 C6 O4 151.8(2) . 2_545 ?
C1 C2 C6 O4 45.1(3) . 2_545 ?
C2 C3 C7 O6 -67.2(3) . 2 ?
C4 C3 C7 O6 -177.4(2) . 2 ?
C2 C3 C7 O5 114.2(3) . . ?
C4 C3 C7 O5 4.1(4) . . ?
O2 C5 O1 Zn1 11.3(3) . . ?
C1 C5 O1 Zn1 -167.38(17) . . ?
O4 C6 O3 Zn1 151.1(2) 2_545 2 ?
C2 C6 O3 Zn1 -28.4(4) . 2 ?
O6 C7 O5 Zn2 3.1(3) 2 . ?
C3 C7 O5 Zn2 -178.40(18) . . ?
O8 C8 O7 Zn2 1.1(4) . . ?
C4 C8 O7 Zn2 179.26(17) 3_575 . ?
C13 N1 C9 C10 -0.6(5) . . ?
Zn1 N1 C9 C10 -178.4(3) . . ?
N1 C9 C10 C11 -0.1(6) . . ?
C9 C10 C11 C12 1.1(6) . . ?
C9 C10 C11 C19 -179.1(4) . . ?
C10 C11 C12 C13 -1.4(6) . . ?
C19 C11 C12 C13 178.8(4) . . ?
C9 N1 C13 C12 0.3(6) . . ?
Zn1 N1 C13 C12 178.1(3) . . ?
C11 C12 C13 N1 0.7(7) . . ?
C18 N2 C14 C15 -0.5(5) . . ?
Zn2 N2 C14 C15 174.8(3) 4_666 . ?
N2 C14 C15 C16 -0.3(5) . . ?
C14 C15 C16 C17 1.3(5) . . ?
C14 C15 C16 C20 -175.6(3) . . ?
C15 C16 C17 C18 -1.6(6) . . ?
C20 C16 C17 C18 175.4(4) . . ?
C14 N2 C18 C17 0.2(6) . . ?
Zn2 N2 C18 C17 -174.9(3) 4_666 . ?
C16 C17 C18 N2 0.9(7) . . ?
C12 C11 C19 C20 72.8(6) . . ?
C10 C11 C19 C20 -107.0(5) . . ?
C11 C19 C20 C16 168.3(4) . . y
C17 C16 C20 C19 -109.0(5) . . ?
C15 C16 C20 C19 67.8(5) . . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
