#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:35:15 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/07/7230727.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_7230727
loop_
_publ_author_name
'Colinas, Ian R.'
'Rojas-Andrade, Mauricio D.'
'Chakraborty, Indranil'
'Oliver, Scott R. J.'
_publ_section_title
;
 Two structurally diverse Zn-based coordination polymers with excellent
 antibacterial activity
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3353
_journal_paper_doi               10.1039/C8CE00394G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety
'1.5(C10 H16 N2 O4 Zn), 3(Cl O4), 3(C10 H8 N2), H2 O'
_chemical_formula_sum            'C45 H50 Cl3 N9 O19 Zn1.5'
_chemical_formula_weight         1225.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-05-07
_audit_creation_method
;
Olex2 1.2
(compiled Apr  3 2018 11:26:26 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-05-21 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                106.412(7)
_cell_angle_beta                 98.879(6)
_cell_angle_gamma                105.061(6)
_cell_formula_units_Z            2
_cell_length_a                   11.314(6)
_cell_length_b                   15.217(9)
_cell_length_c                   17.158(10)
_cell_measurement_reflns_used    3513
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.879
_cell_measurement_theta_min      2.479
_cell_volume                     2652(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8480
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_min         2.479
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       plate
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         8480
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0827P)²+5.4215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6298
_reflns_number_total             8480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00394g2.cif
_cod_data_source_block           xsc1655_0m
_cod_depositor_comments
'Adding full bibliography for 7230727--7230728.cif.'
_cod_original_formula_sum        'C45 H50 Cl3 N9 O19 Zn1.50'
_cod_database_code               7230727
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.888(2)
 0.112(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 O2-H2A = O2-H2B
 0.85 with sigma of 0.02
 O3-H3A = O3-H3B
 0.85 with sigma of 0.02
 O4-H4A = O4-H4B
 0.85 with sigma of 0.02
 O5-H5A = O5-H5B
 0.85 with sigma of 0.02
 O6-H6A = O6-H6B
 0.85 with sigma of 0.02
 O19-H19A = O19-H19B
 0.85 with sigma of 0.02
 H2A-H2B
 1.34 with sigma of 0.04
 H3A-H3B
 1.34 with sigma of 0.04
 H4A-H4B
 1.34 with sigma of 0.04
 H5A-H5B
 1.34 with sigma of 0.04
 H6A-H6B
 1.34 with sigma of 0.04
 H19A-H19B
 1.34 with sigma of 0.04
 Zn1-H2A \\sim Zn1-H2B
 with sigma of 0.02
 Zn1-H3A \\sim Zn1-H3B
 with sigma of 0.02
 Zn1-H4A \\sim Zn1-H4B
 with sigma of 0.02
 Zn2-H5A \\sim Zn2-H5B
 with sigma of 0.02
 Zn2-H6A \\sim Zn2-H6B
 with sigma of 0.02
4.a Rotating group:
 O1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C4(H4), C14(H14), C12(H12), C5(H5), C9(H9), C15(H15),
 C1(H1), C8(H8), C7(H7), C27(H27), C39(H39), C40(H40), C35(H35), C11(H11),
 C29(H29), C17(H17), C34(H34), C30(H30), C25(H25), C22(H22), C26(H26), C37(H37),
  C24(H24), C43(H43), C36(H36), C19(H19), C32(H32), C16(H16), C46(H46),
 C20(H20), C23(H23), C33(H33), C44(H44), C45(H45)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.64974(5) 0.65103(4) 0.32097(4) 0.0338(2) Uani 1 1 d D . .
Zn2 Zn 1.000000 1.000000 1.000000 0.0380(3) Uani 1 2 d DS T P
Cl3 Cl 0.56466(18) 0.36966(12) 0.01649(12) 0.0649(5) Uani 1 1 d . . .
Cl2 Cl 0.91433(18) 0.69153(12) 0.63627(12) 0.0684(5) Uani 1 1 d . . .
Cl1 Cl 0.8224(2) 1.00418(16) 0.70786(17) 0.0880(7) Uani 1 1 d . . .
O3 O 0.5785(4) 0.5022(3) 0.2429(3) 0.0492(10) Uani 1 1 d D . .
H3A H 0.574(7) 0.484(3) 0.1906(14) 0.074 Uiso 1 1 d DR . .
H3B H 0.586(7) 0.456(2) 0.257(2) 0.074 Uiso 1 1 d DR . .
O4 O 0.6438(4) 0.6842(3) 0.2078(3) 0.0462(10) Uani 1 1 d D . .
H4A H 0.595(5) 0.646(3) 0.1615(18) 0.069 Uiso 1 1 d DR . .
H4B H 0.649(6) 0.7400(18) 0.206(3) 0.069 Uiso 1 1 d DR . .
O2 O 0.6614(4) 0.6142(3) 0.4327(3) 0.0467(10) Uani 1 1 d D . .
H2A H 0.650(6) 0.5566(17) 0.430(3) 0.070 Uiso 1 1 d DR . .
H2B H 0.727(4) 0.646(3) 0.473(2) 0.070 Uiso 1 1 d DR . .
O6 O 1.0176(4) 1.0939(3) 0.9270(3) 0.0502(11) Uani 1 1 d D . .
H6A H 0.972(6) 1.075(3) 0.8768(19) 0.075 Uiso 1 1 d DR . .
H6B H 1.027(7) 1.1520(17) 0.945(2) 0.075 Uiso 1 1 d DR . .
O5 O 0.9244(4) 0.8800(3) 0.8847(3) 0.0519(11) Uani 1 1 d D . .
H5A H 0.901(7) 0.883(3) 0.8361(15) 0.078 Uiso 1 1 d DR . .
H5B H 0.917(7) 0.8218(17) 0.875(2) 0.078 Uiso 1 1 d DR . .
O1 O 0.7201(4) 0.8000(3) 0.3964(3) 0.0556(12) Uani 1 1 d . . .
H1A H 0.659085 0.823400 0.399380 0.083 Uiso 1 1 d GR . .
H1B H 0.772283 0.831276 0.374754 0.083 Uiso 1 1 d GR . .
N1 N 0.4628(4) 0.6494(3) 0.3210(3) 0.0339(10) Uani 1 1 d . . .
N2 N -0.1602(4) 0.6560(3) 0.3250(3) 0.0352(10) Uani 1 1 d . . .
N3 N 0.8156(4) 0.9993(3) 1.0033(3) 0.0392(11) Uani 1 1 d . . .
C3 C 0.2176(4) 0.6525(3) 0.3247(3) 0.0287(11) Uani 1 1 d . . .
C6 C 0.0870(5) 0.6538(3) 0.3262(3) 0.0296(11) Uani 1 1 d . . .
C13 C 0.5651(5) 0.9999(4) 1.0012(3) 0.0329(12) Uani 1 1 d . . .
C2 C 0.3061(5) 0.7280(4) 0.3153(4) 0.0411(14) Uani 1 1 d . . .
H2 H 0.284633 0.781397 0.309950 0.049 Uiso 1 1 calc R . .
C10 C -0.0032(5) 0.5792(4) 0.3360(4) 0.0389(13) Uani 1 1 d . . .
H10 H 0.017750 0.526240 0.342956 0.047 Uiso 1 1 calc R . .
N7 N 0.6510(6) -0.0321(4) 0.4258(4) 0.0614(15) Uani 1 1 d . . .
C4 C 0.2550(5) 0.5739(4) 0.3325(3) 0.0352(12) Uani 1 1 d . . .
H4 H 0.198891 0.521335 0.339098 0.042 Uiso 1 1 calc R . .
N6 N 0.6563(7) 0.4434(4) 0.4542(4) 0.0633(16) Uani 1 1 d . . .
C28 C 0.6562(6) 0.2589(4) 0.4528(3) 0.0441(14) Uani 1 1 d . . .
O11 O 0.9754(6) 0.7829(4) 0.6984(4) 0.102(2) Uani 1 1 d . . .
C21 C 0.9506(6) 0.4299(4) 0.8933(3) 0.0460(15) Uani 1 1 d . . .
C14 C 0.5982(5) 0.9163(4) 0.9917(4) 0.0407(13) Uani 1 1 d . . .
H14 H 0.537185 0.858236 0.984069 0.049 Uiso 1 1 calc R . .
C12 C 0.6631(5) 1.0836(4) 1.0128(4) 0.0433(14) Uani 1 1 d . . .
H12 H 0.647010 1.141921 1.020190 0.052 Uiso 1 1 calc R . .
C5 C 0.3770(5) 0.5762(4) 0.3301(3) 0.0364(12) Uani 1 1 d . . .
H5 H 0.401059 0.523682 0.335107 0.044 Uiso 1 1 calc R . .
C9 C -0.1235(5) 0.5828(4) 0.3356(4) 0.0408(13) Uani 1 1 d . . .
H9 H -0.181686 0.532047 0.343167 0.049 Uiso 1 1 calc R . .
N4 N 0.8969(8) 0.6906(4) 0.8670(4) 0.0714(18) Uani 1 1 d . . .
N8 N 0.6424(7) 0.8614(4) 0.2033(4) 0.0671(16) Uani 1 1 d . . .
C15 C 0.7214(5) 0.9195(4) 0.9934(4) 0.0431(14) Uani 1 1 d . . .
H15 H 0.740418 0.862412 0.987257 0.052 Uiso 1 1 calc R . .
N5 N 0.9895(7) 0.2646(4) 0.9177(4) 0.0737(19) Uani 1 1 d . . .
O17 O 0.5686(6) 0.3855(4) -0.0613(3) 0.0865(17) Uani 1 1 d . . .
C1 C 0.4262(5) 0.7244(4) 0.3140(4) 0.0432(14) Uani 1 1 d . . .
H1 H 0.484469 0.776216 0.307942 0.052 Uiso 1 1 calc R . .
C8 C -0.0750(5) 0.7282(4) 0.3160(4) 0.0470(15) Uani 1 1 d . . .
H8 H -0.099047 0.780130 0.309168 0.056 Uiso 1 1 calc R . .
O18 O 0.4402(6) 0.3282(5) 0.0191(5) 0.118(2) Uani 1 1 d . . .
C41 C 0.6152(7) 1.0425(4) 0.2179(4) 0.0502(16) Uani 1 1 d . . .
C18 C 0.9311(6) 0.5202(4) 0.8817(3) 0.0464(15) Uani 1 1 d . . .
C42 C 0.6007(8) 1.1393(4) 0.2258(4) 0.0562(18) Uani 1 1 d . . .
C7 C 0.0474(5) 0.7303(4) 0.3161(4) 0.0452(15) Uani 1 1 d . . .
H7 H 0.103817 0.782787 0.309589 0.054 Uiso 1 1 calc R . .
C31 C 0.6531(6) 0.1588(4) 0.4474(4) 0.0465(15) Uani 1 1 d . . .
C27 C 0.7659(6) 0.3294(4) 0.4585(4) 0.0528(16) Uani 1 1 d . . .
H27 H 0.841915 0.316063 0.461550 0.063 Uiso 1 1 calc R . .
O19 O 0.9297(6) 0.8775(5) 0.5267(5) 0.108(2) Uani 1 1 d D . .
H19A H 0.861(6) 0.861(8) 0.489(5) 0.162 Uiso 1 1 d DR . .
H19B H 0.912(10) 0.837(7) 0.552(6) 0.162 Uiso 1 1 d DR . .
O14 O 0.9796(7) 0.6269(4) 0.6482(5) 0.113(2) Uani 1 1 d . . .
C39 C 0.5115(7) 0.9601(4) 0.1920(4) 0.0551(17) Uani 1 1 d . . .
H39 H 0.430499 0.963988 0.179118 0.066 Uiso 1 1 calc R . .
C40 C 0.5288(7) 0.8709(4) 0.1852(4) 0.0607(18) Uani 1 1 d . . .
H40 H 0.458109 0.815999 0.167215 0.073 Uiso 1 1 calc R . .
C35 C 0.5433(7) 0.0831(4) 0.4198(4) 0.0568(17) Uani 1 1 d . . .
H35 H 0.466594 0.094180 0.407928 0.068 Uiso 1 1 calc R . .
C11 C 0.7822(5) 1.0800(4) 1.0132(4) 0.0428(14) Uani 1 1 d . . .
H11 H 0.844927 1.137168 1.020748 0.051 Uiso 1 1 calc R . .
C29 C 0.5464(7) 0.2847(4) 0.4506(4) 0.0592(18) Uani 1 1 d . . .
H29 H 0.470815 0.241117 0.449467 0.071 Uiso 1 1 calc R . .
N9 N 0.5769(11) 1.3223(5) 0.2425(4) 0.097(3) Uani 1 1 d . . .
C17 C 1.0223(8) 0.5860(5) 0.8660(4) 0.0623(18) Uani 1 1 d . . .
H17 H 1.098434 0.575400 0.860478 0.075 Uiso 1 1 calc R . .
O15 O 0.6352(7) 0.3053(5) 0.0247(5) 0.119(2) Uani 1 1 d . . .
O16 O 0.6235(7) 0.4586(4) 0.0821(4) 0.113(2) Uani 1 1 d . . .
C34 C 0.5450(7) -0.0104(5) 0.4091(4) 0.0638(19) Uani 1 1 d . . .
H34 H 0.468491 -0.060473 0.389455 0.077 Uiso 1 1 calc R . .
C30 C 0.5525(8) 0.3773(5) 0.4501(4) 0.066(2) Uani 1 1 d . . .
H30 H 0.478265 0.393052 0.446717 0.079 Uiso 1 1 calc R . .
C25 C 0.8542(7) 0.3587(5) 0.9007(4) 0.0636(19) Uani 1 1 d . . .
H25 H 0.773772 0.364289 0.897353 0.076 Uiso 1 1 calc R . .
O13 O 0.7875(6) 0.6544(5) 0.6414(5) 0.120(2) Uani 1 1 d . . .
O12 O 0.9171(8) 0.6979(5) 0.5546(4) 0.120(2) Uani 1 1 d . . .
C22 C 1.0674(8) 0.4149(6) 0.8965(5) 0.068(2) Uani 1 1 d . . .
H22 H 1.135077 0.460248 0.890325 0.082 Uiso 1 1 calc R . .
C26 C 0.7618(8) 0.4199(5) 0.4597(4) 0.0634(19) Uani 1 1 d . . .
H26 H 0.836831 0.466776 0.464597 0.076 Uiso 1 1 calc R . .
C37 C 0.7326(7) 1.0314(5) 0.2370(5) 0.067(2) Uani 1 1 d . . .
H37 H 0.805552 1.084584 0.254853 0.081 Uiso 1 1 calc R . .
C24 C 0.8786(9) 0.2780(5) 0.9133(5) 0.079(2) Uani 1 1 d . . .
H24 H 0.812705 0.230793 0.919079 0.095 Uiso 1 1 calc R . .
C43 C 0.7017(9) 1.2171(5) 0.2309(5) 0.077(2) Uani 1 1 d . . .
H43 H 0.780550 1.210327 0.228621 0.093 Uiso 1 1 calc R . .
C36 C 0.7402(8) 0.9403(5) 0.2292(5) 0.078(2) Uani 1 1 d . . .
H36 H 0.819890 0.934482 0.243248 0.094 Uiso 1 1 calc R . .
C19 C 0.8188(7) 0.5393(5) 0.8876(5) 0.0634(19) Uani 1 1 d . . .
H19 H 0.752253 0.495097 0.896035 0.076 Uiso 1 1 calc R . .
C32 C 0.7646(7) 0.1367(5) 0.4669(5) 0.071(2) Uani 1 1 d . . .
H32 H 0.842609 0.185179 0.487073 0.085 Uiso 1 1 calc R . .
C16 C 1.0008(9) 0.6697(5) 0.8581(5) 0.077(2) Uani 1 1 d . . .
H16 H 1.063535 0.713073 0.845803 0.092 Uiso 1 1 calc R . .
C46 C 0.4875(9) 1.1554(5) 0.2289(5) 0.077(2) Uani 1 1 d . . .
H46 H 0.416719 1.105481 0.225473 0.092 Uiso 1 1 calc R . .
C20 C 0.8077(8) 0.6260(5) 0.8806(5) 0.074(2) Uani 1 1 d . . .
H20 H 0.732734 0.638829 0.885821 0.089 Uiso 1 1 calc R . .
C23 C 1.0817(9) 0.3327(6) 0.9090(5) 0.076(2) Uani 1 1 d . . .
H23 H 1.160572 0.324309 0.911595 0.091 Uiso 1 1 calc R . .
C33 C 0.7561(8) 0.0414(5) 0.4555(5) 0.080(2) Uani 1 1 d . . .
H33 H 0.830657 0.028377 0.470152 0.095 Uiso 1 1 calc R . .
O9 O 0.7567(8) 1.0706(6) 0.7228(7) 0.166(4) Uani 1 1 d . . .
C44 C 0.6823(12) 1.3048(6) 0.2396(6) 0.100(4) Uani 1 1 d . . .
H44 H 0.751568 1.356229 0.243757 0.120 Uiso 1 1 calc R . .
C45 C 0.4798(11) 1.2478(7) 0.2373(5) 0.095(3) Uani 1 1 d . . .
H45 H 0.402383 1.257610 0.239339 0.115 Uiso 1 1 calc R . .
O7 O 0.8348(16) 0.9707(8) 0.7695(6) 0.263(8) Uani 1 1 d . . .
O10 O 0.7579(8) 0.9230(8) 0.6383(6) 0.197(5) Uani 1 1 d . . .
O8 O 0.9413(8) 1.0455(7) 0.7029(12) 0.274(9) 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'
Cl Cl 0.1484 0.1585 '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
O4 Zn1 O3 86.59(16) . .
O4 Zn1 O2 177.38(15) . .
O2 Zn1 O3 92.07(17) . .
O1 Zn1 O3 178.82(17) . .
O1 Zn1 O4 92.23(17) . .
O1 Zn1 O2 89.11(17) . .
N1 Zn1 O3 89.20(16) . .
N1 Zn1 O4 93.08(16) . .
N1 Zn1 O2 89.14(16) . .
N1 Zn1 O1 90.74(16) . .
N1 Zn1 N2 178.13(17) . 1_655
N2 Zn1 O3 92.38(16) 1_655 .
N2 Zn1 O4 88.01(17) 1_655 .
N2 Zn1 O2 89.80(16) 1_655 .
N2 Zn1 O1 87.70(16) 1_655 .
O6 Zn2 O6 180.0 2_777 .
O6 Zn2 O5 88.04(17) 2_777 2_777
O6 Zn2 O5 88.04(17) . .
O6 Zn2 O5 91.96(17) . 2_777
O6 Zn2 O5 91.96(17) 2_777 .
O5 Zn2 O5 180.0 . 2_777
N3 Zn2 O6 87.97(17) 2_777 .
N3 Zn2 O6 92.03(17) 2_777 2_777
N3 Zn2 O6 87.97(17) . 2_777
N3 Zn2 O6 92.03(17) . .
N3 Zn2 O5 88.83(18) . .
N3 Zn2 O5 88.83(18) 2_777 2_777
N3 Zn2 O5 91.17(18) 2_777 .
N3 Zn2 O5 91.17(18) . 2_777
N3 Zn2 N3 180.0 2_777 .
O17 Cl3 O15 108.2(4) . .
O18 Cl3 O17 110.9(4) . .
O18 Cl3 O15 109.3(4) . .
O18 Cl3 O16 111.2(4) . .
O16 Cl3 O17 108.6(4) . .
O16 Cl3 O15 108.5(5) . .
O11 Cl2 O14 109.2(4) . .
O11 Cl2 O13 110.5(4) . .
O11 Cl2 O12 110.3(4) . .
O14 Cl2 O13 108.9(4) . .
O14 Cl2 O12 107.4(5) . .
O13 Cl2 O12 110.5(5) . .
O7 Cl1 O9 110.4(8) . .
O7 Cl1 O10 104.3(8) . .
O7 Cl1 O8 106.0(10) . .
O10 Cl1 O9 112.5(6) . .
O8 Cl1 O9 111.8(5) . .
O8 Cl1 O10 111.5(8) . .
Zn1 O3 H3A 123(3) . .
Zn1 O3 H3B 126(3) . .
H3A O3 H3B 105(4) . .
Zn1 O4 H4A 123(3) . .
Zn1 O4 H4B 123(3) . .
H4A O4 H4B 105(4) . .
Zn1 O2 H2A 120(3) . .
Zn1 O2 H2B 118(3) . .
H2A O2 H2B 104(4) . .
Zn2 O6 H6A 121(3) . .
Zn2 O6 H6B 125(3) . .
H6A O6 H6B 104(4) . .
Zn2 O5 H5A 127(3) . .
Zn2 O5 H5B 130(3) . .
H5A O5 H5B 103(4) . .
Zn1 O1 H1A 110.0 . .
Zn1 O1 H1B 109.7 . .
H1A O1 H1B 109.0 . .
C5 N1 Zn1 122.5(3) . .
C5 N1 C1 117.0(4) . .
C1 N1 Zn1 120.4(4) . .
C9 N2 Zn1 119.4(4) . 1_455
C8 N2 Zn1 123.1(3) . 1_455
C8 N2 C9 117.5(5) . .
C15 N3 Zn2 123.3(3) . .
C15 N3 C11 114.9(5) . .
C11 N3 Zn2 121.8(4) . .
C2 C3 C6 121.5(4) . .
C2 C3 C4 117.6(4) . .
C4 C3 C6 120.9(5) . .
C10 C6 C3 122.6(4) . .
C10 C6 C7 115.9(5) . .
C7 C6 C3 121.5(5) . .
C14 C13 C13 122.1(6) . 2_677
C14 C13 C12 115.9(5) . .
C12 C13 C13 121.9(6) . 2_677
C3 C2 H2 120.0 . .
C1 C2 C3 120.0(4) . .
C1 C2 H2 120.0 . .
C6 C10 H10 119.7 . .
C9 C10 C6 120.6(4) . .
C9 C10 H10 119.7 . .
C33 N7 C34 115.9(6) . .
C3 C4 H4 120.8 . .
C5 C4 C3 118.5(5) . .
C5 C4 H4 120.8 . .
C30 N6 C26 117.2(6) . .
C27 C28 C31 122.2(5) . .
C27 C28 C29 117.1(5) . .
C29 C28 C31 120.7(6) . .
C25 C21 C18 121.6(6) . .
C25 C21 C22 117.1(6) . .
C22 C21 C18 121.4(6) . .
C13 C14 H14 120.0 . .
C15 C14 C13 120.0(5) . .
C15 C14 H14 120.0 . .
C13 C12 H12 119.9 . .
C11 C12 C13 120.1(5) . .
C11 C12 H12 119.9 . .
N1 C5 C4 124.0(4) . .
N1 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
N2 C9 C10 122.8(5) . .
N2 C9 H9 118.6 . .
C10 C9 H9 118.6 . .
C20 N4 C16 116.8(6) . .
C36 N8 C40 117.3(6) . .
N3 C15 C14 124.4(5) . .
N3 C15 H15 117.8 . .
C14 C15 H15 117.8 . .
C24 N5 C23 116.9(6) . .
N1 C1 C2 122.9(5) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
N2 C8 H8 118.4 . .
N2 C8 C7 123.2(5) . .
C7 C8 H8 118.4 . .
C39 C41 C42 121.3(6) . .
C39 C41 C37 117.0(5) . .
C37 C41 C42 121.7(6) . .
C17 C18 C21 121.6(6) . .
C17 C18 C19 117.6(6) . .
C19 C18 C21 120.8(6) . .
C43 C42 C41 121.4(7) . .
C46 C42 C41 121.6(7) . .
C46 C42 C43 117.0(6) . .
C6 C7 H7 120.0 . .
C8 C7 C6 120.0(5) . .
C8 C7 H7 120.0 . .
C35 C31 C28 122.3(6) . .
C35 C31 C32 116.3(5) . .
C32 C31 C28 121.3(6) . .
C28 C27 H27 120.3 . .
C28 C27 C26 119.5(6) . .
C26 C27 H27 120.3 . .
H19A O19 H19B 103(5) . .
C41 C39 H39 120.2 . .
C41 C39 C40 119.6(6) . .
C40 C39 H39 120.2 . .
N8 C40 C39 122.7(6) . .
N8 C40 H40 118.7 . .
C39 C40 H40 118.7 . .
C31 C35 H35 119.7 . .
C31 C35 C34 120.7(6) . .
C34 C35 H35 119.7 . .
N3 C11 C12 124.6(5) . .
N3 C11 H11 117.7 . .
C12 C11 H11 117.7 . .
C28 C29 H29 120.7 . .
C30 C29 C28 118.6(7) . .
C30 C29 H29 120.7 . .
C44 N9 C45 115.7(7) . .
C18 C17 H17 120.3 . .
C18 C17 C16 119.3(7) . .
C16 C17 H17 120.3 . .
N7 C34 C35 123.2(7) . .
N7 C34 H34 118.4 . .
C35 C34 H34 118.4 . .
N6 C30 C29 124.1(7) . .
N6 C30 H30 117.9 . .
C29 C30 H30 117.9 . .
C21 C25 H25 120.5 . .
C21 C25 C24 119.0(7) . .
C24 C25 H25 120.5 . .
C21 C22 H22 120.3 . .
C23 C22 C21 119.4(8) . .
C23 C22 H22 120.3 . .
N6 C26 C27 123.4(7) . .
N6 C26 H26 118.3 . .
C27 C26 H26 118.3 . .
C41 C37 H37 120.4 . .
C36 C37 C41 119.2(7) . .
C36 C37 H37 120.4 . .
N5 C24 C25 123.8(8) . .
N5 C24 H24 118.1 . .
C25 C24 H24 118.1 . .
C42 C43 H43 120.8 . .
C44 C43 C42 118.3(9) . .
C44 C43 H43 120.8 . .
N8 C36 C37 124.3(7) . .
N8 C36 H36 117.9 . .
C37 C36 H36 117.9 . .
C18 C19 H19 120.7 . .
C18 C19 C20 118.6(7) . .
C20 C19 H19 120.7 . .
C31 C32 H32 120.7 . .
C33 C32 C31 118.6(7) . .
C33 C32 H32 120.7 . .
N4 C16 C17 123.7(8) . .
N4 C16 H16 118.1 . .
C17 C16 H16 118.1 . .
C42 C46 H46 120.4 . .
C42 C46 C45 119.1(9) . .
C45 C46 H46 120.4 . .
N4 C20 C19 123.8(8) . .
N4 C20 H20 118.1 . .
C19 C20 H20 118.1 . .
N5 C23 C22 123.8(8) . .
N5 C23 H23 118.1 . .
C22 C23 H23 118.1 . .
N7 C33 C32 125.2(6) . .
N7 C33 H33 117.4 . .
C32 C33 H33 117.4 . .
N9 C44 C43 126.2(10) . .
N9 C44 H44 116.9 . .
C43 C44 H44 116.9 . .
N9 C45 C46 123.6(10) . .
N9 C45 H45 118.2 . .
C46 C45 H45 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.139(4) .
Zn1 O4 2.136(4) .
Zn1 O2 2.138(4) .
Zn1 O1 2.129(4) .
Zn1 N1 2.109(4) .
Zn1 N2 2.121(4) 1_655
Zn2 O6 2.143(4) .
Zn2 O6 2.143(4) 2_777
Zn2 O5 2.146(4) 2_777
Zn2 O5 2.146(4) .
Zn2 N3 2.094(4) 2_777
Zn2 N3 2.094(4) .
Cl3 O17 1.427(6) .
Cl3 O18 1.399(6) .
Cl3 O15 1.436(6) .
Cl3 O16 1.407(6) .
Cl2 O11 1.408(6) .
Cl2 O14 1.414(6) .
Cl2 O13 1.425(7) .
Cl2 O12 1.435(7) .
Cl1 O9 1.395(7) .
Cl1 O7 1.302(9) .
Cl1 O10 1.384(9) .
Cl1 O8 1.356(9) .
O3 H3A 0.851(19) .
O3 H3B 0.830(19) .
O4 H4A 0.842(19) .
O4 H4B 0.844(19) .
O2 H2A 0.840(19) .
O2 H2B 0.85(2) .
O6 H6A 0.856(19) .
O6 H6B 0.822(19) .
O5 H5A 0.850(19) .
O5 H5B 0.833(19) .
O1 H1A 0.8575 .
O1 H1B 0.8573 .
N1 C5 1.339(7) .
N1 C1 1.340(6) .
N2 C9 1.334(6) .
N2 C8 1.324(7) .
N3 C15 1.339(7) .
N3 C11 1.350(6) .
C3 C6 1.486(7) .
C3 C2 1.380(7) .
C3 C4 1.402(6) .
C6 C10 1.385(7) .
C6 C7 1.395(7) .
C13 C13 1.469(10) 2_677
C13 C14 1.391(7) .
C13 C12 1.394(8) .
C2 H2 0.9300 .
C2 C1 1.379(7) .
C10 H10 0.9300 .
C10 C9 1.375(7) .
N7 C34 1.334(8) .
N7 C33 1.313(10) .
C4 H4 0.9300 .
C4 C5 1.378(7) .
N6 C30 1.311(9) .
N6 C26 1.329(9) .
C28 C31 1.490(7) .
C28 C27 1.383(9) .
C28 C29 1.395(9) .
C21 C18 1.508(7) .
C21 C25 1.374(9) .
C21 C22 1.394(9) .
C14 H14 0.9300 .
C14 C15 1.377(7) .
C12 H12 0.9300 .
C12 C11 1.362(7) .
C5 H5 0.9300 .
C9 H9 0.9300 .
N4 C16 1.316(10) .
N4 C20 1.315(10) .
N8 C40 1.330(9) .
N8 C36 1.311(10) .
C15 H15 0.9300 .
N5 C24 1.317(10) .
N5 C23 1.326(11) .
C1 H1 0.9300 .
C8 H8 0.9300 .
C8 C7 1.377(8) .
C41 C42 1.495(8) .
C41 C39 1.381(9) .
C41 C37 1.383(9) .
C18 C17 1.358(9) .
C18 C19 1.386(9) .
C42 C43 1.386(10) .
C42 C46 1.372(11) .
C7 H7 0.9300 .
C31 C35 1.364(9) .
C31 C32 1.404(9) .
C27 H27 0.9300 .
C27 C26 1.386(9) .
O19 H19A 0.86(2) .
O19 H19B 0.85(2) .
C39 H39 0.9300 .
C39 C40 1.396(8) .
C40 H40 0.9300 .
C35 H35 0.9300 .
C35 C34 1.388(8) .
C11 H11 0.9300 .
C29 H29 0.9300 .
C29 C30 1.395(9) .
N9 C44 1.292(13) .
N9 C45 1.328(13) .
C17 H17 0.9300 .
C17 C16 1.395(9) .
C34 H34 0.9300 .
C30 H30 0.9300 .
C25 H25 0.9300 .
C25 C24 1.393(9) .
C22 H22 0.9300 .
C22 C23 1.373(10) .
C26 H26 0.9300 .
C37 H37 0.9300 .
C37 C36 1.381(9) .
C24 H24 0.9300 .
C43 H43 0.9300 .
C43 C44 1.379(10) .
C36 H36 0.9300 .
C19 H19 0.9300 .
C19 C20 1.394(9) .
C32 H32 0.9300 .
C32 C33 1.383(9) .
C16 H16 0.9300 .
C46 H46 0.9300 .
C46 C45 1.400(10) .
C20 H20 0.9300 .
C23 H23 0.9300 .
C33 H33 0.9300 .
C44 H44 0.9300 .
C45 H45 0.9300 .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.888(2)
2 0.112(2)
