# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xsc1655_0m
_database_code_depnum_ccdc_archive 'CCDC 1829520'
_audit_update_record             
;
2018-05-21 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;
_audit_creation_date             2018-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled Apr  3 2018 11:26:26 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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 Zn1.50'
_chemical_formula_weight         1225.34
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.314(6)
_cell_length_b                   15.217(9)
_cell_length_c                   17.158(10)
_cell_angle_alpha                106.412(7)
_cell_angle_beta                 98.879(6)
_cell_angle_gamma                105.061(6)
_cell_volume                     2652(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3513
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.879
_cell_measurement_theta_min      2.479
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_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
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6298
_reflns_number_total             8480
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.026
_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
_refine_special_details          
;
 Refined as a 2-component twin.
;
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 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_
_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
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.888(2)
2 0.112(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xsc1660_0m
_database_code_depnum_ccdc_archive 'CCDC 1829521'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;
_audit_creation_date             2017-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 N4 O4 Zn1.5, Cl O4, H2 O'
_chemical_formula_sum            'C24 H24 Cl N4 O9 Zn1.50'
_chemical_formula_weight         645.98
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3806(10)
_cell_length_b                   11.4717(10)
_cell_length_c                   11.9184(10)
_cell_angle_alpha                105.8550(10)
_cell_angle_beta                 108.9750(10)
_cell_angle_gamma                101.1960(10)
_cell_volume                     1345.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6214
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.702
_cell_measurement_theta_min      2.843
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9444
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        24.709
_diffrn_reflns_theta_max         24.709
_diffrn_reflns_theta_min         2.842
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4144
_reflns_number_total             4493
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.714
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.036
_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)+(0.0562P)²+5.9960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1408
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C23(H23), C1(H1), C9(H9), C8(H8), C24(H24), C10(H10), C5(H5),
 C11(H11), C7(H7), C12(H12), C14(H14), C15(H15), C4(H4), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 1.000000 0.500000 0.500000 0.02424(19) Uani 1 2 d S T P . .
Zn1 Zn 0.80981(5) 0.51659(5) 0.71021(5) 0.02967(18) Uani 1 1 d . . . . .
Cl03 Cl 0.46723(16) 0.04735(16) 0.77486(18) 0.0722(5) Uani 1 1 d . . . . .
O2 O 0.6526(5) 0.4374(4) 0.5337(4) 0.0636(12) Uani 1 1 d . . . . .
O1 O 0.9963(4) 0.5933(3) 0.8584(4) 0.0560(11) Uani 1 1 d . . . . .
N1 N 0.8109(4) 0.7102(4) 0.7166(4) 0.0351(9) Uani 1 1 d . . . . .
N4 N 1.0039(4) 0.3112(3) 0.4988(3) 0.0298(8) Uani 1 1 d . . . . .
N3 N 0.6936(4) 0.5169(4) 0.8205(4) 0.0344(9) Uani 1 1 d . . . . .
N2 N 0.8158(4) 1.3267(3) 0.7098(4) 0.0334(8) Uani 1 1 d . . . . .
C22 C 1.0016(4) 0.0648(4) 0.4994(4) 0.0313(10) Uani 1 1 d . . . . .
C3 C 0.8112(5) 0.9554(4) 0.7186(5) 0.0348(10) Uani 1 1 d . . . . .
C2 C 0.9173(5) 0.9356(5) 0.8012(5) 0.0428(12) Uani 1 1 d . . . . .
H2 H 0.990591 1.004182 0.859097 0.051 Uiso 1 1 calc R . . . .
C23 C 0.9101(5) 0.0850(5) 0.4038(5) 0.0439(12) Uani 1 1 d . . . . .
H23 H 0.844781 0.015508 0.336381 0.053 Uiso 1 1 calc R . . . .
C6 C 0.8130(5) 1.0840(4) 0.7168(4) 0.0340(10) Uani 1 1 d . . . . .
C13 C 0.5405(5) 0.5041(4) 0.9621(4) 0.0337(10) Uani 1 1 d . . . . .
C1 C 0.9129(5) 0.8142(5) 0.7965(5) 0.0424(12) Uani 1 1 d . . . . .
H1 H 0.985143 0.803149 0.852167 0.051 Uiso 1 1 calc R . . . .
C9 C 0.7466(5) 1.2210(5) 0.6068(5) 0.0418(12) Uani 1 1 d . . . . .
H9 H 0.698768 1.229495 0.531306 0.050 Uiso 1 1 calc R . . . .
C8 C 0.8832(5) 1.3107(5) 0.8166(5) 0.0427(12) Uani 1 1 d . . . . .
H8 H 0.931506 1.382806 0.889819 0.051 Uiso 1 1 calc R . . . .
C24 C 0.9141(5) 0.2064(5) 0.4068(5) 0.0434(12) Uani 1 1 d . . . . .
H24 H 0.850259 0.215704 0.340652 0.052 Uiso 1 1 calc R . . . .
C10 C 0.7423(6) 1.1003(5) 0.6067(5) 0.0433(12) Uani 1 1 d . . . . .
H10 H 0.692004 1.029730 0.532481 0.052 Uiso 1 1 calc R . . . .
C5 C 0.7081(5) 0.7301(5) 0.6392(6) 0.0475(13) Uani 1 1 d . . . . .
H5 H 0.635168 0.660102 0.583867 0.057 Uiso 1 1 calc R . . . .
C11 C 0.7116(6) 0.6164(5) 0.9194(5) 0.0485(13) Uani 1 1 d . . . . .
H11 H 0.777127 0.691428 0.941409 0.058 Uiso 1 1 calc R . . . .
C16 C 1.0753(6) 0.5960(4) 0.8076(5) 0.0430(12) Uani 1 1 d . . . . .
C7 C 0.8849(6) 1.1942(5) 0.8242(5) 0.0440(12) Uani 1 1 d . . . . .
H7 H 0.934040 1.188573 0.900796 0.053 Uiso 1 1 calc R . . . .
C12 C 0.6382(6) 0.6146(5) 0.9916(5) 0.0511(14) Uani 1 1 d . . . . .
H12 H 0.654222 0.687437 1.059821 0.061 Uiso 1 1 calc R . . . .
C14 C 0.5198(5) 0.4025(5) 0.8567(5) 0.0456(13) Uani 1 1 d . . . . .
H14 H 0.453502 0.326986 0.831134 0.055 Uiso 1 1 calc R . . . .
C15 C 0.5966(5) 0.4116(5) 0.7887(5) 0.0455(13) Uani 1 1 d . . . . .
H15 H 0.580093 0.341429 0.717708 0.055 Uiso 1 1 calc R . . . .
C4 C 0.7047(5) 0.8481(5) 0.6373(6) 0.0499(14) Uani 1 1 d . . . . .
H4 H 0.630689 0.856519 0.581312 0.060 Uiso 1 1 calc R . . . .
C20 C 1.0928(6) 0.2920(5) 0.5907(6) 0.0639(19) Uani 1 1 d . . . . .
H20 H 1.157313 0.363096 0.656813 0.077 Uiso 1 1 calc R . . . .
O6 O 0.4118(8) -0.0789(6) 0.7119(9) 0.165(4) Uani 1 1 d . . . . .
C21 C 1.0954(6) 0.1742(5) 0.5939(6) 0.068(2) Uani 1 1 d . . . . .
H21 H 1.161084 0.167674 0.660610 0.082 Uiso 1 1 calc R . . . .
O5 O 0.3983(9) 0.1012(7) 0.8390(10) 0.162(4) Uani 1 1 d . . . . .
O7 O 0.4515(10) 0.1081(7) 0.6828(7) 0.167(4) Uani 1 1 d . . . . .
C17 C 1.2144(7) 0.6458(10) 0.8911(9) 0.101(3) Uani 1 1 d . . . . .
H17A H 1.229154 0.717471 0.964079 0.151 Uiso 1 1 calc GR . . . .
H17B H 1.263785 0.672214 0.845661 0.151 Uiso 1 1 calc GR . . . .
H17C H 1.241759 0.580483 0.918349 0.151 Uiso 1 1 calc GR . . . .
O9 O 0.2455(8) 0.0401(12) 0.9804(11) 0.158(3) Uani 1 1 d . . . . .
H9A H 0.320807 0.085455 1.037552 0.236 Uiso 1 1 d G . . . .
H9B H 0.245033 -0.036490 0.951309 0.236 Uiso 1 1 d G . . . .
O8 O 0.5963(6) 0.0844(9) 0.8504(8) 0.158(3) Uani 1 1 d . . . . .
C18 C 0.6918(5) 0.4256(5) 0.4469(6) 0.0437(13) Uani 1 1 d . . . . .
O4 O 0.8062(5) 0.4510(5) 0.4640(10) 0.169(4) Uani 1 1 d . . . . .
C19 C 0.5933(9) 0.3760(8) 0.3163(7) 0.090(3) Uani 1 1 d . . . . .
H19A H 0.544627 0.289061 0.295191 0.135 Uiso 1 1 calc GR . . . .
H19B H 0.635659 0.379798 0.259096 0.135 Uiso 1 1 calc GR . . . .
H19C H 0.535006 0.426372 0.308956 0.135 Uiso 1 1 calc GR . . . .
O3 O 1.0379(9) 0.5596(5) 0.6927(4) 0.149(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Zn2 N4 2.171(3) . ?
Zn2 N4 2.171(3) 2_766 ?
Zn2 O4 2.034(4) 2_766 ?
Zn2 O4 2.034(4) . ?
Zn2 O3 2.077(4) . ?
Zn2 O3 2.077(4) 2_766 ?
Zn1 O2 2.081(4) . ?
Zn1 O1 2.094(4) . ?
Zn1 N1 2.199(4) . ?
Zn1 N3 2.146(4) . ?
Zn1 N2 2.191(4) 1_545 ?
Cl03 O6 1.342(6) . ?
Cl03 O5 1.379(7) . ?
Cl03 O7 1.436(8) . ?
Cl03 O8 1.355(7) . ?
O2 C18 1.238(7) . ?
O1 C16 1.236(7) . ?
N1 C1 1.342(7) . ?
N1 C5 1.337(7) . ?
N4 C24 1.329(6) . ?
N4 C20 1.330(6) . ?
N3 C11 1.323(6) . ?
N3 C15 1.334(6) . ?
N2 C9 1.336(6) . ?
N2 C8 1.338(6) . ?
C22 C22 1.485(8) 2_756 ?
C22 C23 1.379(7) . ?
C22 C21 1.381(7) . ?
C3 C2 1.391(7) . ?
C3 C6 1.478(6) . ?
C3 C4 1.389(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.368(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(7) . ?
C6 C10 1.383(7) . ?
C6 C7 1.392(7) . ?
C13 C13 1.493(9) 2_667 ?
C13 C12 1.386(7) . ?
C13 C14 1.376(7) . ?
C1 H1 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.376(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.367(7) . ?
C24 H24 0.9300 . ?
C10 H10 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.368(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(7) . ?
C16 C17 1.462(9) . ?
C16 O3 1.213(6) . ?
C7 H7 0.9300 . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.380(7) . ?
C15 H15 0.9300 . ?
C4 H4 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.368(7) . ?
C21 H21 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8500 . ?
C18 O4 1.213(7) . ?
C18 C19 1.462(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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
N4 Zn2 N4 180.0 2_766 . ?
O4 Zn2 N4 89.25(16) . 2_766 ?
O4 Zn2 N4 89.25(16) 2_766 . ?
O4 Zn2 N4 90.75(17) . . ?
O4 Zn2 N4 90.75(17) 2_766 2_766 ?
O4 Zn2 O4 180.0(3) . 2_766 ?
O4 Zn2 O3 92.1(4) . 2_766 ?
O4 Zn2 O3 87.9(4) . . ?
O4 Zn2 O3 92.1(4) 2_766 . ?
O4 Zn2 O3 87.9(4) 2_766 2_766 ?
O3 Zn2 N4 90.13(16) 2_766 . ?
O3 Zn2 N4 90.13(16) . 2_766 ?
O3 Zn2 N4 89.87(16) . . ?
O3 Zn2 N4 89.86(16) 2_766 2_766 ?
O3 Zn2 O3 180.0 . 2_766 ?
O2 Zn1 O1 165.00(19) . . ?
O2 Zn1 N1 90.99(15) . . ?
O2 Zn1 N3 95.72(18) . . ?
O2 Zn1 N2 91.08(15) . 1_545 ?
O1 Zn1 N1 89.38(15) . . ?
O1 Zn1 N3 99.27(17) . . ?
O1 Zn1 N2 88.50(14) . 1_545 ?
N3 Zn1 N1 91.30(14) . . ?
N3 Zn1 N2 88.94(14) . 1_545 ?
N2 Zn1 N1 177.88(15) 1_545 . ?
O6 Cl03 O5 113.0(6) . . ?
O6 Cl03 O7 108.1(5) . . ?
O6 Cl03 O8 114.9(6) . . ?
O5 Cl03 O7 99.8(6) . . ?
O8 Cl03 O5 111.6(6) . . ?
O8 Cl03 O7 108.2(6) . . ?
C18 O2 Zn1 110.5(4) . . ?
C16 O1 Zn1 106.4(4) . . ?
C1 N1 Zn1 122.8(3) . . ?
C5 N1 Zn1 121.0(3) . . ?
C5 N1 C1 116.2(4) . . ?
C24 N4 Zn2 121.6(3) . . ?
C24 N4 C20 115.4(4) . . ?
C20 N4 Zn2 122.9(3) . . ?
C11 N3 Zn1 123.8(3) . . ?
C11 N3 C15 117.1(4) . . ?
C15 N3 Zn1 119.1(3) . . ?
C9 N2 Zn1 122.4(3) . 1_565 ?
C9 N2 C8 116.6(4) . . ?
C8 N2 Zn1 120.9(3) . 1_565 ?
C23 C22 C22 122.3(5) . 2_756 ?
C23 C22 C21 114.9(4) . . ?
C21 C22 C22 122.8(5) . 2_756 ?
C2 C3 C6 121.5(4) . . ?
C4 C3 C2 116.6(4) . . ?
C4 C3 C6 121.9(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 H2 120.3 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23 119.6 . . ?
C10 C6 C3 120.9(4) . . ?
C10 C6 C7 116.6(4) . . ?
C7 C6 C3 122.4(4) . . ?
C12 C13 C13 122.3(5) . 2_667 ?
C14 C13 C13 121.5(5) . 2_667 ?
C14 C13 C12 116.3(4) . . ?
N1 C1 C2 124.2(5) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
N2 C9 H9 118.3 . . ?
N2 C9 C10 123.4(5) . . ?
C10 C9 H9 118.3 . . ?
N2 C8 H8 118.2 . . ?
N2 C8 C7 123.7(5) . . ?
C7 C8 H8 118.2 . . ?
N4 C24 C23 123.8(4) . . ?
N4 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
C6 C10 H10 120.0 . . ?
C9 C10 C6 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
N1 C5 H5 118.3 . . ?
N1 C5 C4 123.4(5) . . ?
C4 C5 H5 118.3 . . ?
N3 C11 H11 118.3 . . ?
N3 C11 C12 123.4(5) . . ?
C12 C11 H11 118.3 . . ?
O1 C16 C17 117.6(6) . . ?
O3 C16 O1 120.8(7) . . ?
O3 C16 C17 121.6(8) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.9(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
N3 C15 C14 122.8(5) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
N4 C20 H20 118.0 . . ?
N4 C20 C21 124.1(5) . . ?
C21 C20 H20 118.0 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.9(5) . . ?
C20 C21 H21 119.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H9A O9 H9B 109.5 . . ?
O2 C18 C19 117.5(6) . . ?
O4 C18 O2 124.0(8) . . ?
O4 C18 C19 118.5(8) . . ?
C18 O4 Zn2 177.4(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 O3 Zn2 172.3(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

