# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1415818'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-10-13 downloaded from the CCDC.
;
#MJH2126SE
_audit_creation_date             2015-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;

# start Validation Reply Form
_vrf_PLAT201_1                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         46 Report
RESPONSE: The crystals formed as stacks of plates and we were unable to obtain
a completely single crystal. The data were treated as a twin but the overall 
quality is quite poor and only the Cu, Cl and Zn were refined with anisotropic
adps.
;
_vrf_PLAT975_1                   
;
PROBLEM: Check Calcd Residual Density  0.83A From    O211       2.25 eA-3  
RESPONSE: The crystals formed as stacks of plates and we were unable to obtain
a completely single crystal. The data were treated as a two component twin but it
is likely the residual density results from some further twinning which was not
accounted for. the results from running SQUEEZE evalauated but gave no improvement
and were not used finally.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C13 H27 Cl Cu N2 O8 Zn, C13 H25 Cl Cu N2 O8 Zn, 2.5(C O), 0.5(O)'
_chemical_formula_sum            'C28.50 H63 Cl2 Cu2 N4 O19 Zn2'
_chemical_formula_weight         1094.55
_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'
Cu Cu 0.3201 1.2651 '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                   10.9593(12)
_cell_length_b                   13.8454(15)
_cell_length_c                   17.4039(19)
_cell_angle_alpha                109.186(7)
_cell_angle_beta                 90.177(7)
_cell_angle_gamma                108.009(7)
_cell_volume                     2355.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). Program name. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1507
# Rint value taken assuming single component
_diffrn_reflns_av_unetI/netI     0.2078
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44970
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22628
_reflns_number_total             44970
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         3.530
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.306
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         44970
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.2216
_refine_ls_R_factor_gt           0.1284
_refine_ls_restrained_S_all      1.020
_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)+(0.1687P)²+43.4739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3062
_refine_ls_wR_factor_ref         0.3782
_refine_special_details          
;
The diffraction data were collected multiply twinned crystal. The crystals were stacks of
very thin plates which could not be separated to give a single crystal. The structure was
 refined as a 2-component twin. 180.0 degree rotation about   0.  0.  1. direct lattice direction:
[  -1.000    0.000   -0.004]
[   0.000   -1.000   -0.523]
[   0.000    0.000    1.000]
Twin component refines to 0.140(8). The twin law was identified using ROTAX (Simon Parsons & Bob Gould,
University of Edinburgh with additions by Richard Cooper (Oxford) and Louis Farrugia (Glasgow)) and
an hklf5 format file generated using WINGX (L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.)
There are solvent accessible voids in the structure which
squeeze calculates to contain 23 electrons per cell but this gave no significant improvement
to the refinement and was not used finally. 
Due to the overall poor quality of the data only the Cu, Zn and Cl atom sites were refined with
anisotropic adps, all other atoms were refined with isotropic adps. Hydrogen atoms were placed 
in geometrically calculated positions and refined as part of a riding model except OH hydrogens
which were refined as part of a rigid rotating group. Hydrogen atoms for the solvent lattice
molecules were not included explicitly in the model but were included in the cell contents
and all values derived from them.
There remain some large peaks of residual electron density, possibly due to further twin 
components which have not been accounted for.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.860(8) 0.140(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O3S-C3S = O2S-C2S = O1S-C1S
 1.41 with sigma of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O3S(0.5) C3S(0.5) O4S(0.5)
6.a Ternary CH refined with riding coordinates:
 N101(H101), N102(H102), N201(H201), N202(H202)
6.b Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C104(H10E,H10F), C105(H10G,H10H), C106(H10I,
 H10J), C107(H10K,H10L), C109(H10M,H10N), C110(H11A,H11B), C111(H11C,H11D),
 C201(H20A,H20B), C202(H20C,H20D), C205(H20E,H20F), C206(H20G,H20H), C207(H20I,
 H20J), C209(H20K,H20L), C211(H21A,H21B)
6.c Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C)
6.d Aromatic/amide H refined with riding coordinates:
 C204(H204), C210(H210)
6.e Idealised tetrahedral OH refined as rotating group:
 O105(H105), O106(H106), O109(H109), O111(H111), O205(H205), O206(H206),
 O209(H209), O211(H211)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.5845(2) 0.93737(19) 0.41076(13) 0.0228(6) Uani 1 1 d . U . . .
Cu1 Cu 0.2515(2) 0.89043(19) 0.40482(14) 0.0218(6) Uani 1 1 d . U . . .
Cl1 Cl 0.6616(5) 0.8321(4) 0.3048(3) 0.0305(13) Uani 1 1 d . U . . .
O1 O 0.5791(12) 1.0665(10) 0.3881(8) 0.028(3) Uiso 1 1 d . U . . .
O2 O 0.7822(13) 1.1670(10) 0.4505(9) 0.035(4) Uiso 1 1 d . U . . .
O104 O 0.4054(12) 0.8510(9) 0.4096(8) 0.024(3) Uiso 1 1 d . U . . .
O105 O 0.4053(13) 0.6554(10) 0.2136(9) 0.034(4) Uiso 1 1 d . U . . .
H105 H 0.4755 0.7070 0.2274 0.051 Uiso 1 1 calc GR . . . .
O106 O 0.1349(16) 0.5332(14) 0.3664(11) 0.060(5) Uiso 1 1 d . U . . .
H106 H 0.1847 0.5405 0.4062 0.090 Uiso 1 1 calc GR . . . .
O109 O 0.3260(13) 0.9877(10) 0.3108(8) 0.029(3) Uiso 1 1 d . U . . .
H109 H 0.4032 1.0261 0.3286 0.043 Uiso 1 1 calc GR . . . .
O110 O 0.3257(12) 1.0363(9) 0.4841(8) 0.024(3) Uiso 1 1 d . U . . .
O111 O -0.0096(13) 1.1016(11) 0.4560(8) 0.033(3) Uiso 1 1 d . U . . .
H111 H -0.0840 1.0952 0.4380 0.050 Uiso 1 1 calc GR . . . .
N101 N 0.1615(15) 0.7326(12) 0.3504(10) 0.029(4) Uiso 1 1 d . U . . .
H101 H 0.1284 0.7068 0.3961 0.035 Uiso 1 1 calc R . . . .
N102 N 0.1041(14) 0.9418(11) 0.3912(10) 0.024(4) Uiso 1 1 d . U . . .
H102 H 0.0599 0.9463 0.4418 0.029 Uiso 1 1 calc R . . . .
C1 C 0.6755(19) 1.1539(15) 0.4127(12) 0.027(5) Uiso 1 1 d . U . . .
C2 C 0.659(2) 1.2487(18) 0.3963(15) 0.049(6) Uiso 1 1 d . U . . .
H2A H 0.5734 1.2277 0.3670 0.073 Uiso 1 1 calc R . . . .
H2B H 0.6685 1.3077 0.4483 0.073 Uiso 1 1 calc R . . . .
H2C H 0.7255 1.2730 0.3628 0.073 Uiso 1 1 calc R . . . .
C101 C -0.049(2) 0.7601(16) 0.3214(14) 0.039(6) Uiso 1 1 d . U . . .
H10A H -0.1327 0.7226 0.2862 0.047 Uiso 1 1 calc R . . . .
H10B H -0.0648 0.7622 0.3778 0.047 Uiso 1 1 calc R . . . .
C102 C 0.045(2) 0.6946(18) 0.2899(15) 0.046(6) Uiso 1 1 d . U . . .
H10C H -0.0012 0.6169 0.2794 0.055 Uiso 1 1 calc R . . . .
H10D H 0.0722 0.7025 0.2375 0.055 Uiso 1 1 calc R . . . .
C103 C 0.2587(19) 0.6777(15) 0.3199(12) 0.027(5) Uiso 1 1 d . U . . .
C104 C 0.3724(19) 0.7373(15) 0.3877(12) 0.028(5) Uiso 1 1 d . U . . .
H10E H 0.3493 0.7167 0.4365 0.034 Uiso 1 1 calc R . . . .
H10F H 0.4481 0.7153 0.3687 0.034 Uiso 1 1 calc R . . . .
C105 C 0.301(2) 0.6961(17) 0.2382(13) 0.034(5) Uiso 1 1 d . U . . .
H10G H 0.2271 0.6584 0.1946 0.040 Uiso 1 1 calc R . . . .
H10H H 0.3288 0.7744 0.2466 0.040 Uiso 1 1 calc R . . . .
C106 C 0.210(2) 0.5573(17) 0.3033(14) 0.040(6) Uiso 1 1 d . U . . .
H10I H 0.1554 0.5199 0.2497 0.047 Uiso 1 1 calc R . . . .
H10J H 0.2836 0.5302 0.3006 0.047 Uiso 1 1 calc R . . . .
C107 C 0.0030(18) 0.8718(14) 0.3211(11) 0.021(4) Uiso 1 1 d . U . . .
H10K H -0.0681 0.9024 0.3241 0.026 Uiso 1 1 calc R . . . .
H10L H 0.0402 0.8709 0.2692 0.026 Uiso 1 1 calc R . . . .
C108 C 0.1689(19) 1.0532(15) 0.3958(12) 0.028(5) Uiso 1 1 d . U . . .
C109 C 0.2472(18) 1.0558(15) 0.3227(12) 0.024(5) Uiso 1 1 d . U . . .
H10M H 0.1870 1.0317 0.2724 0.029 Uiso 1 1 calc R . . . .
H10N H 0.3029 1.1312 0.3323 0.029 Uiso 1 1 calc R . . . .
C110 C 0.258(2) 1.1065(17) 0.4768(13) 0.035(6) Uiso 1 1 d . U . . .
H11A H 0.3209 1.1764 0.4782 0.043 Uiso 1 1 calc R . . . .
H11B H 0.2068 1.1211 0.5233 0.043 Uiso 1 1 calc R . . . .
C111 C 0.0748(18) 1.1150(15) 0.3974(12) 0.025(5) Uiso 1 1 d . U . . .
H11C H 0.1234 1.1929 0.4107 0.030 Uiso 1 1 calc R . . . .
H11D H 0.0248 1.0878 0.3427 0.030 Uiso 1 1 calc R . . . .
Zn2 Zn 0.9104(2) 1.05478(18) -0.05945(13) 0.0212(6) Uani 1 1 d . U . . .
Cu2 Cu 0.7551(2) 0.89465(19) 0.04184(14) 0.0199(6) Uani 1 1 d . U . . .
Cl2 Cl 0.8299(5) 1.1557(4) -0.1133(3) 0.0295(13) Uani 1 1 d . U . . .
O3 O 0.9162(12) 0.9257(9) -0.1492(7) 0.021(3) Uiso 1 1 d . U . . .
O4 O 0.7160(13) 0.8320(10) -0.1368(8) 0.034(3) Uiso 1 1 d . U . . .
O204 O 0.9091(11) 0.8577(9) 0.0174(7) 0.021(3) Uiso 1 1 d . U . . .
O205 O 0.9212(13) 0.6643(11) 0.1074(9) 0.034(4) Uiso 1 1 d . U . . .
H205 H 0.9084 0.6056 0.0685 0.051 Uiso 1 1 calc GR . . . .
O206 O 0.6466(15) 0.5497(13) -0.1066(10) 0.052(4) Uiso 1 1 d . U . . .
H206 H 0.5678 0.5277 -0.1010 0.077 Uiso 1 1 calc GR . . . .
O209 O 0.8330(12) 0.9988(10) 0.1867(8) 0.028(3) Uiso 1 1 d . U . . .
H209 H 0.9085 1.0380 0.1860 0.042 Uiso 1 1 calc GR . . . .
O210 O 0.8279(12) 1.0383(9) 0.0349(8) 0.025(3) Uiso 1 1 d . U . . .
O211 O 0.4895(13) 1.1031(11) 0.0937(9) 0.034(4) Uiso 1 1 d . U . . .
H211 H 0.4473 1.0369 0.0715 0.051 Uiso 1 1 calc GR . . . .
N201 N 0.6688(14) 0.7371(11) 0.0156(10) 0.023(4) Uiso 1 1 d . U . . .
H201 H 0.6320 0.7096 -0.0431 0.028 Uiso 1 1 calc R . . . .
N202 N 0.6087(14) 0.9456(11) 0.0815(9) 0.020(4) Uiso 1 1 d . U . . .
H202 H 0.5620 0.9460 0.0322 0.024 Uiso 1 1 calc R . . . .
C3 C 0.8193(18) 0.8384(15) -0.1708(12) 0.022(4) Uiso 1 1 d . U . . .
C4 C 0.832(2) 0.7438(17) -0.2351(14) 0.041(6) Uiso 1 1 d . U . . .
H4A H 0.9174 0.7633 -0.2542 0.062 Uiso 1 1 calc R . . . .
H4B H 0.8229 0.6854 -0.2132 0.062 Uiso 1 1 calc R . . . .
H4C H 0.7649 0.7195 -0.2810 0.062 Uiso 1 1 calc R . . . .
C201 C 0.461(2) 0.7597(16) 0.0590(13) 0.035(5) Uiso 1 1 d . U . . .
H20A H 0.3780 0.7206 0.0743 0.042 Uiso 1 1 calc R . . . .
H20B H 0.4442 0.7589 0.0028 0.042 Uiso 1 1 calc R . . . .
C202 C 0.556(2) 0.7010(18) 0.0594(14) 0.043(6) Uiso 1 1 d . U . . .
H20C H 0.5876 0.7148 0.1167 0.051 Uiso 1 1 calc R . . . .
H20D H 0.5128 0.6221 0.0328 0.051 Uiso 1 1 calc R . . . .
C203 C 0.7679(19) 0.6848(15) 0.0161(12) 0.027(5) Uiso 1 1 d . U . . .
C204 C 0.8782(18) 0.7469(15) -0.0216(12) 0.027(5) Uiso 1 1 d . U . . .
H204 H 0.9195 0.7138 -0.0657 0.032 Uiso 1 1 calc R . . . .
C205 C 0.8155(18) 0.7019(15) 0.1048(12) 0.024(5) Uiso 1 1 d . U . . .
H20E H 0.8418 0.7800 0.1379 0.029 Uiso 1 1 calc R . . . .
H20F H 0.7438 0.6629 0.1292 0.029 Uiso 1 1 calc R . . . .
C206 C 0.721(2) 0.5626(15) -0.0357(13) 0.033(5) Uiso 1 1 d . U . . .
H20G H 0.7960 0.5373 -0.0506 0.039 Uiso 1 1 calc R . . . .
H20H H 0.6684 0.5201 -0.0043 0.039 Uiso 1 1 calc R . . . .
C207 C 0.5088(16) 0.8792(13) 0.1188(10) 0.014(4) Uiso 1 1 d . U . . .
H20I H 0.4355 0.9075 0.1287 0.017 Uiso 1 1 calc R . . . .
H20J H 0.5465 0.8830 0.1720 0.017 Uiso 1 1 calc R . . . .
C208 C 0.6717(18) 1.0591(15) 0.1314(12) 0.022(4) Uiso 1 1 d . U . . .
C209 C 0.7517(18) 1.0635(15) 0.2071(12) 0.025(5) Uiso 1 1 d . U . . .
H20K H 0.8054 1.1395 0.2369 0.030 Uiso 1 1 calc R . . . .
H20L H 0.6916 1.0391 0.2444 0.030 Uiso 1 1 calc R . . . .
C210 C 0.7611(15) 1.1081(13) 0.0755(10) 0.010(4) Uiso 1 1 d . U . . .
H210 H 0.7695 1.1756 0.0696 0.012 Uiso 1 1 calc R . . . .
C211 C 0.5759(19) 1.1182(16) 0.1629(12) 0.029(5) Uiso 1 1 d . U . . .
H21A H 0.5260 1.0889 0.2023 0.035 Uiso 1 1 calc R . . . .
H21B H 0.6224 1.1963 0.1913 0.035 Uiso 1 1 calc R . . . .
O3S O 0.668(5) 0.432(4) 0.275(3) 0.133(18) Uiso 0.5 1 d D U P . .
C3S C 0.578(5) 0.430(4) 0.218(3) 0.070(16) Uiso 0.5 1 d D U P . .
O2S O 0.199(3) 0.434(3) 0.460(2) 0.170(12) Uiso 1 1 d D U . . .
C2S C 0.088(4) 0.398(3) 0.502(3) 0.128(14) Uiso 1 1 d D U . . .
O1S O 0.915(3) 1.471(2) 0.127(2) 0.148(10) Uiso 1 1 d D U . . .
C1S C 0.857(4) 1.391(3) 0.056(3) 0.128(14) Uiso 1 1 d D U . . .
O4S O 0.886(3) 0.396(3) 0.262(2) 0.060(9) Uiso 0.5 1 d . U P . .


_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 Cl1 2.289(5) . y
Zn1 O1 1.971(12) . y
Zn1 O104 1.953(12) . y
Zn1 O110 1.944(12) 2_676 y
Cu1 O104 1.937(12) . y
Cu1 O109 2.437(13) . y
Cu1 O110 1.946(12) . y
Cu1 N101 1.987(16) . y
Cu1 N102 1.998(15) . y
O1 C1 1.28(2) . ?
O2 C1 1.27(2) . ?
O104 C104 1.42(2) . ?
O105 C105 1.43(2) . ?
O106 C106 1.44(2) . ?
O109 C109 1.43(2) . ?
O110 Zn1 1.944(12) 2_676 ?
O110 C110 1.43(2) . ?
O111 C111 1.40(2) . ?
N101 C102 1.49(3) . ?
N101 C103 1.49(2) . ?
N102 C107 1.48(2) . ?
N102 C108 1.46(2) . ?
C1 C2 1.49(3) . ?
C101 C102 1.56(3) . ?
C101 C107 1.48(2) . ?
C103 C104 1.53(3) . ?
C103 C105 1.57(3) . ?
C103 C106 1.51(3) . ?
C108 C109 1.54(3) . ?
C108 C110 1.53(3) . ?
C108 C111 1.53(2) . ?
Zn2 Cl2 2.286(5) . ?
Zn2 O3 1.968(12) . ?
Zn2 O204 1.961(12) 2_775 ?
Zn2 O210 1.922(12) . ?
Cu2 O204 1.920(12) . ?
Cu2 O210 1.946(12) . ?
Cu2 N201 1.982(14) . ?
Cu2 N202 1.984(14) . ?
O3 C3 1.28(2) . ?
O4 C3 1.27(2) . ?
O204 Zn2 1.961(12) 2_775 ?
O204 C204 1.39(2) . ?
O205 C205 1.42(2) . ?
O206 C206 1.41(2) . ?
O209 C209 1.42(2) . ?
O210 C210 1.399(19) . ?
O211 C211 1.45(2) . ?
N201 C202 1.49(2) . ?
N201 C203 1.48(2) . ?
N202 C207 1.50(2) . ?
N202 C208 1.46(2) . ?
C3 C4 1.46(3) . ?
C201 C202 1.51(3) . ?
C201 C207 1.56(3) . ?
C203 C204 1.54(3) . ?
C203 C205 1.55(3) . ?
C203 C206 1.55(3) . ?
C208 C209 1.55(3) . ?
C208 C210 1.55(2) . ?
C208 C211 1.52(2) . ?
O3S C3S 1.39(4) . ?
O2S C2S 1.46(3) . ?
O1S C1S 1.35(3) . ?

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 Cl1 109.8(4) . . ?
O104 Zn1 Cl1 105.5(4) . . ?
O104 Zn1 O1 106.6(5) . . ?
O110 Zn1 Cl1 111.5(4) 2_676 . ?
O110 Zn1 O1 116.2(5) 2_676 . ?
O110 Zn1 O104 106.6(5) 2_676 . ?
O104 Cu1 O109 94.6(5) . . ?
O104 Cu1 O110 95.3(5) . . ?
O104 Cu1 N101 85.2(6) . . ?
O104 Cu1 N102 172.7(6) . . ?
O110 Cu1 O109 80.8(5) . . ?
O110 Cu1 N101 164.7(6) . . ?
O110 Cu1 N102 83.1(6) . . ?
N101 Cu1 O109 114.3(6) . . ?
N101 Cu1 N102 98.2(6) . . ?
N102 Cu1 O109 78.1(5) . . ?
C1 O1 Zn1 120.5(12) . . ?
Cu1 O104 Zn1 128.2(6) . . ?
C104 O104 Zn1 119.2(11) . . ?
C104 O104 Cu1 110.4(10) . . ?
C109 O109 Cu1 102.5(10) . . ?
Zn1 O110 Cu1 121.3(6) 2_676 . ?
C110 O110 Zn1 119.9(11) . 2_676 ?
C110 O110 Cu1 112.3(11) . . ?
C102 N101 Cu1 119.4(12) . . ?
C102 N101 C103 113.3(16) . . ?
C103 N101 Cu1 109.4(11) . . ?
C107 N102 Cu1 117.1(11) . . ?
C108 N102 Cu1 102.8(11) . . ?
C108 N102 C107 117.3(14) . . ?
O1 C1 C2 116.4(18) . . ?
O2 C1 O1 125.8(17) . . ?
O2 C1 C2 117.8(18) . . ?
C107 C101 C102 112.2(17) . . ?
N101 C102 C101 111.7(18) . . ?
N101 C103 C104 103.4(16) . . ?
N101 C103 C105 109.3(15) . . ?
N101 C103 C106 113.7(16) . . ?
C104 C103 C105 109.8(16) . . ?
C106 C103 C104 112.4(16) . . ?
C106 C103 C105 108.2(16) . . ?
O104 C104 C103 111.2(15) . . ?
O105 C105 C103 109.9(15) . . ?
O106 C106 C103 110.9(17) . . ?
C101 C107 N102 111.5(15) . . ?
N102 C108 C109 110.6(16) . . ?
N102 C108 C110 105.1(15) . . ?
N102 C108 C111 112.6(16) . . ?
C110 C108 C109 110.8(17) . . ?
C111 C108 C109 108.6(15) . . ?
C111 C108 C110 109.0(16) . . ?
O109 C109 C108 111.9(14) . . ?
O110 C110 C108 109.4(16) . . ?
O111 C111 C108 109.9(15) . . ?
O3 Zn2 Cl2 108.7(4) . . ?
O204 Zn2 Cl2 105.8(4) 2_775 . ?
O204 Zn2 O3 105.8(5) 2_775 . ?
O210 Zn2 Cl2 110.7(4) . . ?
O210 Zn2 O3 119.6(5) . . ?
O210 Zn2 O204 105.2(5) . 2_775 ?
O204 Cu2 O210 94.2(5) . . ?
O204 Cu2 N201 85.2(6) . . ?
O204 Cu2 N202 172.4(6) . . ?
O210 Cu2 N201 164.0(6) . . ?
O210 Cu2 N202 83.6(5) . . ?
N201 Cu2 N202 98.9(6) . . ?
C3 O3 Zn2 120.3(12) . . ?
Cu2 O204 Zn2 129.2(6) . 2_775 ?
C204 O204 Zn2 119.0(10) . 2_775 ?
C204 O204 Cu2 110.3(10) . . ?
Zn2 O210 Cu2 119.6(6) . . ?
C210 O210 Zn2 120.3(9) . . ?
C210 O210 Cu2 112.5(10) . . ?
C202 N201 Cu2 118.3(12) . . ?
C203 N201 Cu2 109.2(11) . . ?
C203 N201 C202 113.9(14) . . ?
C207 N202 Cu2 118.2(10) . . ?
C208 N202 Cu2 103.5(11) . . ?
C208 N202 C207 116.7(14) . . ?
O3 C3 C4 117.6(17) . . ?
O4 C3 O3 121.9(17) . . ?
O4 C3 C4 120.5(17) . . ?
C202 C201 C207 112.9(17) . . ?
N201 C202 C201 111.4(16) . . ?
N201 C203 C204 103.0(14) . . ?
N201 C203 C205 110.6(15) . . ?
N201 C203 C206 113.3(16) . . ?
C204 C203 C205 109.5(16) . . ?
C204 C203 C206 110.2(16) . . ?
C205 C203 C206 109.9(15) . . ?
O204 C204 C203 110.8(16) . . ?
O205 C205 C203 111.6(15) . . ?
O206 C206 C203 106.9(15) . . ?
N202 C207 C201 108.7(14) . . ?
N202 C208 C209 108.1(14) . . ?
N202 C208 C210 105.0(14) . . ?
N202 C208 C211 112.7(15) . . ?
C210 C208 C209 110.9(15) . . ?
C211 C208 C209 107.6(16) . . ?
C211 C208 C210 112.5(14) . . ?
O209 C209 C208 113.5(16) . . ?
O210 C210 C208 110.0(13) . . ?
O211 C211 C208 108.4(16) . . ?

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
O105 H105 Cl1 0.84 2.29 3.093(15) 160.3 .
O106 H106 O2S 0.84 2.03 2.66(4) 131.7 .
O109 H109 O1 0.84 2.01 2.799(19) 156.1 .
O111 H111 O2 0.84 1.99 2.71(2) 144.4 1_455
N101 H101 O2 1.00 2.65 3.26(2) 119.6 2_676
N102 H102 O111 1.00 2.11 3.03(2) 151.9 2_576
C102 H10D O205 0.99 2.61 3.29(3) 126.5 1_455
C104 H10F Cl1 0.99 2.86 3.54(2) 126.7 .
C107 H10K Cl1 0.99 2.80 3.606(19) 139.2 1_455
O209 H209 O3 0.84 1.99 2.785(17) 156.6 2_775
N201 H201 O206 1.00 2.18 2.70(2) 110.5 .
N202 H202 O211 1.00 2.09 3.01(2) 153.4 2_675
C207 H20I Cl2 0.99 2.75 3.589(17) 142.8 2_675

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.860(8)
2 0.140(8)

############## END OF CIF FOR 1
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1415819'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-10-13 downloaded from the CCDC.
;
#2014ncs0200_sq_d
_audit_creation_date             2015-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C88 H200 Cl3 Cu8 N16 O68 Zn8, 2(Cl), 3(Cl O4), 16(H2O)'
_chemical_formula_sum            'C88 H232 Cl8 Cu8 N16 O96 Zn8'
_chemical_formula_weight         4365.76
_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'
Cu Cu 0.3201 1.2651 '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      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'

_cell_length_a                   26.5574(19)
_cell_length_b                   26.5574(19)
_cell_length_c                   13.1186(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9252.5(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20855
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 3.1 b25 (Rigaku, 20112)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1349
_diffrn_reflns_av_unetI/netI     0.1495
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23159
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.182
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
scan:
	Number of images: 123
	           Slice: -50.0000 - 73.0000
	     Image width: 1.0000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 43.0000
	             Phi: -78.0000
	             XTD: 44.9137
	          2theta: -17.0831
scan:
	Number of images: 22
	           Slice: -49.0000 - -27.0000
	     Image width: 1.0000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 14.0000
	             Phi: 128.0000
	             XTD: 44.9137
	          2theta: -17.0831
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.037279
_diffrn_orient_matrix_UB_12      0.001319
_diffrn_orient_matrix_UB_13      -0.005133
_diffrn_orient_matrix_UB_21      0.003584
_diffrn_orient_matrix_UB_22      -0.033141
_diffrn_orient_matrix_UB_23      0.017512
_diffrn_orient_matrix_UB_31      -0.007904
_diffrn_orient_matrix_UB_32      -0.036087
_diffrn_orient_matrix_UB_33      -0.066678
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4716
_reflns_number_total             8104
_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       
;
CrystalClear-SM Expert 3.1 b25 (Rigaku, 20112)
;
_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b25 (Rigaku, 20112)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 3.1 b25 (Rigaku, 20112)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.995
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         8104
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0900
_refine_ls_restrained_S_all      1.049
_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)+(0.1373P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2302
_refine_ls_wR_factor_ref         0.2549
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All C(H,H,H,H,H,H) groups, All
  N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1-H1 = O2-H2
 0.84 with sigma of 0.02
 O71X-C71A \\sim O71A-C71A \\sim O71Y-C71A
 with sigma of 0.02
 O5C-O6C \\sim O5C-O7C \\sim O5C-O8C \\sim O6C-O7C \\sim O6C-O8C \\sim O7C-O8C
 with sigma of 0.02
 O1C-O2C \\sim O1C-O3C \\sim O1C-O4C \\sim O2C-O3C \\sim O2C-O4C \\sim O3C-O4C
 with sigma of 0.02
 Cl4C-O5C \\sim Cl4C-O6C \\sim Cl4C-O7C \\sim Cl4C-O8C \\sim Cl3C-O1C \\sim
Cl3C-O2C \\sim Cl3C-O4C ~
 Cl3C-O3C
 with sigma of 0.02
 O11X-C11B \\sim O11B-C11B \\sim O72X-C72B \\sim O72B-C72B
 with sigma of 0.02
3. Others
 Sof(Cl2A)=0.25*(1-FVAR(2))
 Sof(Cl2)=0.25*FVAR(2)
 Uiso(O5C)=Uiso(O6C)=Uiso(O7C)=Uiso(O8C)=FVAR(2)
 Fixed Sof: O71A(0.6) H71A(0.6) H71B(0.6) H71C(0.6) H71D(0.2) H71E(0.2)
 H71F(0.2) H71G(0.2) O11B(0.75) H11D(0.75) O72B(0.8) H72C(0.8) H11E(0.75)
 H11F(0.75) H11G(0.25) H11H(0.25) H72D(0.8) H72E(0.8) H72F(0.2) H72G(0.2)
 O11X(0.25) H11X(0.25) O71X(0.2) H71X(0.2) O72X(0.2) H72X(0.2) O71Y(0.2)
 H71Y(0.2) Cl3C(0.75) O1C(0.75) O2C(0.75) O3C(0.75) O4C(0.75) Cl4C(0.75)
 O5C(0.75) O6C(0.75) O7C(0.75) O8C(0.75) O1W(0.5) O4W(0.5)
4.a Ternary CH refined with riding coordinates:
 N2A(H2A), N6A(H6A), N2B(H2B), N6B(H6B)
4.b Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C10A(H10B,H10C), C11A(H11B,
 H11C), C12A(H12A,H12B), C71A(H71B,H71C), C71A(H71D,H71E), C71A(H71F,H71G),
 C72A(H72A,H72B), C73A(H73B,H73C), C3B(H3BA,H3BB), C4B(H4BA,H4BB), C5B(H5BA,
 H5BB), C10B(H10D,H10E), C11B(H11E,H11F), C11B(H11G,H11H), C12B(H12D,H12E),
 C71B(H71H,H71I), C72B(H72D,H72E), C72B(H72F,H72G), C73B(H73E,H73F)
4.c Tetrahedral OH refined with riding coordinates:
 O71A(H71A), O11B(H11D), O72B(H72C), O11X(H11X), O71X(H71X), O72X(H72X),
 O71Y(H71Y)
4.d Idealised tetrahedral OH refined as rotating group:
 O10A(H10A), O11A(H11A), O73A(H73A), O12B(H12C), O73B(H73D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.31972(4) 0.37649(4) 0.39959(8) 0.0230(3) Uani 1 1 d . . . . .
Zn2 Zn 0.39050(4) 0.29023(4) 0.31667(8) 0.0258(3) Uani 1 1 d . . . . .
Cu1 Cu 0.40564(5) 0.41264(5) 0.23196(8) 0.0252(3) Uani 1 1 d . . . . .
Cu2 Cu 0.24484(5) 0.47399(5) 0.49025(8) 0.0272(3) Uani 1 1 d . . . . .
O1 O 0.2772(3) 0.3656(3) 0.2792(5) 0.0290(16) Uani 1 1 d D . . . .
H1 H 0.282(4) 0.3370(19) 0.253(8) 0.043 Uiso 1 1 d DR . . . .
O2 O 0.3491(3) 0.3108(3) 0.4358(5) 0.0276(16) Uani 1 1 d D . . . .
H2 H 0.3189(15) 0.306(4) 0.418(8) 0.041 Uiso 1 1 d DR . . . .
O10A O 0.4822(3) 0.5286(4) 0.4242(8) 0.060(3) Uani 1 1 d . . . . .
H10A H 0.4966 0.5340 0.3682 0.090 Uiso 1 1 calc GR . . . .
O11A O 0.3208(3) 0.5235(3) 0.4377(5) 0.0379(19) Uani 1 1 d . . . . .
H11A H 0.3212 0.5542 0.4525 0.057 Uiso 1 1 calc GR . . . .
O12A O 0.3832(2) 0.4097(2) 0.3705(4) 0.0246(15) Uani 1 1 d . . . . .
O71A O 0.3547(5) 0.3229(5) -0.1023(10) 0.046(3) Uiso 0.6 1 d D . . A 1
H71A H 0.3573 0.2960 -0.0691 0.069 Uiso 0.6 1 calc R . . A 1
O72A O 0.3890(3) 0.3420(2) 0.2130(5) 0.0265(16) Uani 1 1 d . . . . .
O73A O 0.3209(3) 0.4231(3) 0.1403(5) 0.0332(17) Uani 1 1 d . . . . .
H73A H 0.3055 0.4045 0.1816 0.050 Uiso 1 1 calc GR . . . .
N2A N 0.4254(3) 0.4835(3) 0.2642(6) 0.029(2) Uani 1 1 d . . . . .
H2A H 0.4621 0.4815 0.2810 0.035 Uiso 1 1 calc R . . . .
N6A N 0.4205(4) 0.4119(4) 0.0827(6) 0.036(2) Uani 1 1 d . . . . .
H6A H 0.4545 0.3960 0.0750 0.043 Uiso 1 1 calc R . . . .
C1A C 0.4003(4) 0.4983(4) 0.3641(7) 0.029(2) Uani 1 1 d . . . . .
C3A C 0.4224(5) 0.5218(4) 0.1794(8) 0.045(3) Uani 1 1 d . . . . .
H3AA H 0.4379 0.5539 0.2016 0.054 Uiso 1 1 calc R . . . .
H3AB H 0.3868 0.5283 0.1617 0.054 Uiso 1 1 calc R . . . .
C4A C 0.4501(5) 0.5014(5) 0.0878(9) 0.052(3) Uani 1 1 d . . . . .
H4AA H 0.4826 0.4873 0.1112 0.063 Uiso 1 1 calc R . . . .
H4AB H 0.4577 0.5298 0.0415 0.063 Uiso 1 1 calc R . . . .
C5A C 0.4226(5) 0.4606(5) 0.0261(9) 0.049(3) Uani 1 1 d . . . . .
H5AA H 0.3879 0.4720 0.0111 0.059 Uiso 1 1 calc R . . . .
H5AB H 0.4402 0.4554 -0.0396 0.059 Uiso 1 1 calc R . . . .
C7A C 0.3836(5) 0.3746(4) 0.0434(7) 0.038(3) Uani 1 1 d . . . . .
C10A C 0.4297(4) 0.5411(4) 0.4154(9) 0.036(3) Uani 1 1 d . . . . .
H10B H 0.4259 0.5723 0.3749 0.043 Uiso 1 1 calc R . . . .
H10C H 0.4156 0.5474 0.4841 0.043 Uiso 1 1 calc R . . . .
C11A C 0.3463(4) 0.5159(4) 0.3439(7) 0.026(2) Uani 1 1 d . . . . .
H11B H 0.3469 0.5477 0.3046 0.031 Uiso 1 1 calc R . . . .
H11C H 0.3283 0.4902 0.3030 0.031 Uiso 1 1 calc R . . . .
C12A C 0.4018(4) 0.4502(4) 0.4289(7) 0.027(2) Uani 1 1 d . . . . .
H12A H 0.4369 0.4431 0.4503 0.032 Uiso 1 1 calc R . . . .
H12B H 0.3810 0.4546 0.4908 0.032 Uiso 1 1 calc R . . . .
C71A C 0.3937(5) 0.3590(5) -0.0673(7) 0.048(3) Uani 1 1 d D . . . .
H71B H 0.3934 0.3892 -0.1116 0.058 Uiso 0.6 1 calc R . . A 1
H71C H 0.4274 0.3432 -0.0724 0.058 Uiso 0.6 1 calc R . . A 1
H71D H 0.3823 0.3239 -0.0777 0.058 Uiso 0.2 1 calc R . . A 2
H71E H 0.3741 0.3809 -0.1137 0.058 Uiso 0.2 1 calc R . . A 2
H71F H 0.4274 0.3432 -0.0717 0.058 Uiso 0.2 1 calc R . . A 3
H71G H 0.3685 0.3336 -0.0882 0.058 Uiso 0.2 1 calc R . . A 3
C72A C 0.3899(4) 0.3280(4) 0.1101(7) 0.037(3) Uani 1 1 d . . . . .
H72A H 0.3622 0.3039 0.0962 0.045 Uiso 1 1 calc R . . . .
H72B H 0.4222 0.3112 0.0941 0.045 Uiso 1 1 calc R . . . .
C73A C 0.3305(4) 0.3959(4) 0.0484(7) 0.034(3) Uani 1 1 d . . . . .
H73B H 0.3252 0.4186 -0.0105 0.041 Uiso 1 1 calc R . . . .
H73C H 0.3061 0.3679 0.0429 0.041 Uiso 1 1 calc R . . . .
O10B O 0.2835(3) 0.4114(2) 0.5040(4) 0.0268(16) Uani 1 1 d . . . . .
O11B O 0.2746(5) 0.3708(4) 0.8204(10) 0.062(3) Uiso 0.75 1 d D . . B 1
H11D H 0.2741 0.3685 0.8843 0.094 Uiso 0.75 1 calc R . . B 1
O12B O 0.1777(3) 0.4185(3) 0.5782(5) 0.0349(18) Uani 1 1 d . . . . .
H12C H 0.1719 0.3930 0.5421 0.052 Uiso 1 1 calc GR . . . .
O71B O 0.2298(3) 0.4588(3) 0.3501(5) 0.0278(16) Uani 1 1 d . . . . .
O72B O 0.2136(4) 0.6151(4) 0.3195(8) 0.053(3) Uiso 0.8 1 d D . . C 1
H72C H 0.2368 0.6013 0.2863 0.079 Uiso 0.8 1 calc R . . C 1
O73B O 0.1062(3) 0.4944(3) 0.2876(6) 0.0410(19) Uani 1 1 d . . . . .
H73D H 0.0775 0.4822 0.2984 0.061 Uiso 1 1 calc GR . . . .
N2B N 0.2558(4) 0.4803(4) 0.6413(6) 0.038(2) Uani 1 1 d . . . . .
H2B H 0.2908 0.4934 0.6503 0.045 Uiso 1 1 calc R . . . .
N6B N 0.2074(3) 0.5385(3) 0.4643(6) 0.031(2) Uani 1 1 d . . . . .
H6B H 0.2341 0.5643 0.4519 0.037 Uiso 1 1 calc R . . . .
C1B C 0.2565(4) 0.4273(5) 0.6765(7) 0.037(3) Uani 1 1 d . . . . .
C3B C 0.2220(5) 0.5156(5) 0.6995(9) 0.048(3) Uani 1 1 d . . . . .
H3BA H 0.2375 0.5231 0.7664 0.057 Uiso 1 1 calc R . . . .
H3BB H 0.1893 0.4988 0.7122 0.057 Uiso 1 1 calc R . . . .
C4B C 0.2128(6) 0.5643(5) 0.6435(8) 0.053(4) Uani 1 1 d . . . . .
H4BA H 0.2454 0.5777 0.6193 0.064 Uiso 1 1 calc R . . . .
H4BB H 0.1983 0.5891 0.6916 0.064 Uiso 1 1 calc R . . . .
C5B C 0.1773(5) 0.5588(5) 0.5525(9) 0.046(3) Uani 1 1 d . . . . .
H5BA H 0.1495 0.5353 0.5694 0.055 Uiso 1 1 calc R . . . .
H5BB H 0.1626 0.5918 0.5345 0.055 Uiso 1 1 calc R . . . .
C7B C 0.1795(4) 0.5340(4) 0.3635(8) 0.029(2) Uani 1 1 d . . . . .
C10B C 0.2953(4) 0.4016(5) 0.6093(7) 0.039(3) Uani 1 1 d . . . . .
H10D H 0.3293 0.4145 0.6253 0.047 Uiso 1 1 calc R . . . .
H10E H 0.2950 0.3648 0.6221 0.047 Uiso 1 1 calc R . . . .
C11B C 0.2735(5) 0.4239(5) 0.7909(7) 0.046(3) Uani 1 1 d D . . . .
H11E H 0.3073 0.4389 0.7992 0.055 Uiso 0.75 1 calc R . . B 1
H11F H 0.2496 0.4426 0.8347 0.055 Uiso 0.75 1 calc R . . B 1
H11G H 0.2457 0.4346 0.8361 0.055 Uiso 0.25 1 calc R . . B 2
H11H H 0.2824 0.3887 0.8080 0.055 Uiso 0.25 1 calc R . . B 2
C12B C 0.2039(4) 0.4038(5) 0.6674(7) 0.037(3) Uani 1 1 d . . . . .
H12D H 0.2073 0.3667 0.6677 0.044 Uiso 1 1 calc R . . . .
H12E H 0.1838 0.4135 0.7278 0.044 Uiso 1 1 calc R . . . .
C71B C 0.2137(4) 0.5025(4) 0.2986(7) 0.028(2) Uani 1 1 d . . . . .
H71H H 0.1957 0.4926 0.2356 0.034 Uiso 1 1 calc R . . . .
H71I H 0.2434 0.5227 0.2787 0.034 Uiso 1 1 calc R . . . .
C72B C 0.1696(4) 0.5846(4) 0.3154(10) 0.048(3) Uani 1 1 d D . . . .
H72D H 0.1593 0.5799 0.2435 0.058 Uiso 0.8 1 calc R . . C 1
H72E H 0.1417 0.6016 0.3518 0.058 Uiso 0.8 1 calc R . . C 1
H72F H 0.2023 0.6017 0.3047 0.058 Uiso 0.2 1 calc R . . C 2
H72G H 0.1544 0.5789 0.2474 0.058 Uiso 0.2 1 calc R . . C 2
C73B C 0.1289(4) 0.5070(4) 0.3812(8) 0.036(3) Uani 1 1 d . . . . .
H73E H 0.1345 0.4761 0.4216 0.043 Uiso 1 1 calc R . . . .
H73F H 0.1061 0.5293 0.4204 0.043 Uiso 1 1 calc R . . . .
O11X O 0.3169(10) 0.4565(11) 0.805(2) 0.049(9) Uiso 0.25 1 d D . . B 2
H11X H 0.3414 0.4453 0.7715 0.074 Uiso 0.25 1 calc R . . B 2
O71X O 0.4477(10) 0.3628(16) -0.093(3) 0.051(11) Uiso 0.2 1 d D . . A 2
H71X H 0.4599 0.3338 -0.0997 0.076 Uiso 0.2 1 calc R . . A 2
O72X O 0.1370(15) 0.6182(14) 0.372(3) 0.057(12) Uiso 0.2 1 d D . . C 2
H72X H 0.1078 0.6171 0.3479 0.086 Uiso 0.2 1 calc R . . C 2
O71Y O 0.3915(15) 0.4025(12) -0.139(3) 0.048(10) Uiso 0.2 1 d D . . A 3
H71Y H 0.3905 0.3918 -0.1994 0.072 Uiso 0.2 1 calc R . . A 3
Cl2A Cl 0.2500 0.2500 0.1105(12) 0.021(6) Uani 0.249(15) 4 d S T P D 2
Cl3C Cl 0.3945(2) 0.5214(2) 0.7461(4) 0.0758(15) Uani 0.75 1 d D . . . .
O1C O 0.3454(5) 0.5398(6) 0.7156(13) 0.133(7) Uiso 0.75 1 d D . . . .
O2C O 0.3917(6) 0.4684(5) 0.7705(11) 0.099(5) Uiso 0.75 1 d D . . . .
O3C O 0.4159(6) 0.5500(6) 0.8268(11) 0.115(6) Uiso 0.75 1 d D . . . .
O4C O 0.4277(6) 0.5270(7) 0.6573(11) 0.137(7) Uiso 0.75 1 d D . . . .
Cl2 Cl 0.2500 0.2500 0.2094(6) 0.044(3) Uani 0.751(15) 4 d S T P D 1
Cl3 Cl 0.2500 0.2500 0.5107(5) 0.0502(16) Uani 1 4 d S T P . .
Cl4C Cl 0.1605(2) 0.5438(3) -0.0230(4) 0.0909(18) Uani 0.75 1 d D . . . .
O5C O 0.1437(8) 0.5600(8) -0.1210(12) 0.164(4) Uiso 0.75 1 d D . . . .
O6C O 0.1222(7) 0.5236(7) 0.0388(14) 0.164(4) Uiso 0.75 1 d D . . . .
O7C O 0.2021(6) 0.5095(7) -0.0320(15) 0.164(4) Uiso 0.75 1 d D . . . .
O8C O 0.1801(8) 0.5889(6) 0.0317(14) 0.164(4) Uiso 0.75 1 d D . . . .
O1W O 0.2876(11) 0.6826(11) 0.657(2) 0.119(9) Uiso 0.5 1 d . . . . .
O2W O 0.4575(4) 0.4080(5) 0.6693(8) 0.087(3) Uiso 1 1 d . . . . .
O3W O 0.2861(5) 0.5157(5) 0.0665(9) 0.101(4) Uiso 1 1 d . . . . .
O4W O 0.2746(11) 0.6099(10) 0.1494(19) 0.109(8) Uiso 0.5 1 d . . . . .
O5W O 0.3078(5) 0.6260(5) 0.4669(9) 0.096(4) Uiso 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 Zn2 3.1382(16) 2 ?
Zn1 Zn2 3.1566(16) . ?
Zn1 O1 1.963(7) . ?
Zn1 O2 1.969(7) . ?
Zn1 H2 1.88(12) . ?
Zn1 O12A 1.940(6) . ?
Zn1 O10B 1.914(6) . ?
Zn2 Zn1 3.1381(16) 4 ?
Zn2 O1 1.971(7) 4 ?
Zn2 O2 1.988(7) . ?
Zn2 O72A 1.936(7) . ?
Zn2 O71B 1.941(7) 4 ?
Cu1 O12A 1.915(6) . ?
Cu1 O72A 1.942(7) . ?
Cu1 N2A 2.000(9) . ?
Cu1 N6A 1.998(8) . ?
Cu2 O10B 1.961(7) . ?
Cu2 O71B 1.924(6) . ?
Cu2 N2B 2.010(8) . ?
Cu2 N6B 2.011(9) . ?
O1 Zn2 1.971(7) 2 ?
O1 H1 0.84(2) . ?
O2 H2 0.84(2) . ?
O10A H10A 0.8400 . ?
O10A C10A 1.438(13) . ?
O11A H11A 0.8400 . ?
O11A C11A 1.420(11) . ?
O12A C12A 1.410(11) . ?
O71A H71A 0.8400 . ?
O71A C71A 1.484(15) . ?
O72A C72A 1.400(10) . ?
O73A H73A 0.8400 . ?
O73A C73A 1.427(11) . ?
N2A H2A 1.0000 . ?
N2A C1A 1.522(12) . ?
N2A C3A 1.509(13) . ?
N6A H6A 1.0000 . ?
N6A C5A 1.493(14) . ?
N6A C7A 1.484(15) . ?
C1A C10A 1.535(14) . ?
C1A C11A 1.530(14) . ?
C1A C12A 1.535(14) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.510(15) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.537(18) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C7A C71A 1.535(13) . ?
C7A C72A 1.526(15) . ?
C7A C73A 1.521(16) . ?
C10A H10B 0.9900 . ?
C10A H10C 0.9900 . ?
C11A H11B 0.9900 . ?
C11A H11C 0.9900 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C71A H71B 0.9900 . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C71A H71E 0.9900 . ?
C71A H71F 0.9900 . ?
C71A H71G 0.9900 . ?
C71A O71X 1.48(2) . ?
C71A O71Y 1.49(2) . ?
C72A H72A 0.9900 . ?
C72A H72B 0.9900 . ?
C73A H73B 0.9900 . ?
C73A H73C 0.9900 . ?
O10B C10B 1.440(11) . ?
O11B H11D 0.8400 . ?
O11B C11B 1.462(14) . ?
O12B H12C 0.8400 . ?
O12B C12B 1.417(12) . ?
O71B Zn2 1.941(7) 2 ?
O71B C71B 1.408(11) . ?
O72B H72C 0.8400 . ?
O72B C72B 1.425(13) . ?
O73B H73D 0.8400 . ?
O73B C73B 1.408(12) . ?
N2B H2B 1.0000 . ?
N2B C1B 1.482(15) . ?
N2B C3B 1.506(14) . ?
N6B H6B 1.0000 . ?
N6B C5B 1.504(13) . ?
N6B C7B 1.520(13) . ?
C1B C10B 1.519(15) . ?
C1B C11B 1.569(13) . ?
C1B C12B 1.535(16) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.506(18) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.529(17) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C7B C71B 1.499(14) . ?
C7B C72B 1.508(15) . ?
C7B C73B 1.541(15) . ?
C10B H10D 0.9900 . ?
C10B H10E 0.9900 . ?
C11B H11E 0.9900 . ?
C11B H11F 0.9900 . ?
C11B H11G 0.9900 . ?
C11B H11H 0.9900 . ?
C11B O11X 1.455(18) . ?
C12B H12D 0.9900 . ?
C12B H12E 0.9900 . ?
C71B H71H 0.9900 . ?
C71B H71I 0.9900 . ?
C72B H72D 0.9900 . ?
C72B H72E 0.9900 . ?
C72B H72F 0.9900 . ?
C72B H72G 0.9900 . ?
C72B O72X 1.451(19) . ?
C73B H73E 0.9900 . ?
C73B H73F 0.9900 . ?
O11X H11X 0.8400 . ?
O71X H71X 0.8400 . ?
O72X H72X 0.8400 . ?
O71Y H71Y 0.8400 . ?
Cl3C O1C 1.449(13) . ?
Cl3C O2C 1.447(12) . ?
Cl3C O3C 1.421(12) . ?
Cl3C O4C 1.468(13) . ?
Cl4C O5C 1.427(14) . ?
Cl4C O6C 1.408(14) . ?
Cl4C O7C 1.438(14) . ?
Cl4C O8C 1.490(14) . ?

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
Zn2 Zn1 Zn2 121.38(5) 2 . ?
Zn2 Zn1 H2 48(3) . . ?
Zn2 Zn1 H2 98.8(8) 2 . ?
O1 Zn1 Zn2 87.6(2) . . ?
O1 Zn1 Zn2 37.2(2) . 2 ?
O1 Zn1 O2 106.9(3) . . ?
O1 Zn1 H2 87(2) . . ?
O2 Zn1 Zn2 123.8(2) . 2 ?
O2 Zn1 Zn2 37.3(2) . . ?
O2 Zn1 H2 25.1(7) . . ?
O12A Zn1 Zn2 75.2(2) . . ?
O12A Zn1 Zn2 133.3(2) . 2 ?
O12A Zn1 O1 114.1(3) . . ?
O12A Zn1 O2 96.1(3) . . ?
O12A Zn1 H2 119.1(16) . . ?
O10B Zn1 Zn2 153.88(19) . . ?
O10B Zn1 Zn2 73.9(2) . 2 ?
O10B Zn1 O1 111.0(3) . . ?
O10B Zn1 O2 117.1(3) . . ?
O10B Zn1 H2 112(3) . . ?
O10B Zn1 O12A 110.9(3) . . ?
Zn1 Zn2 Zn1 119.02(5) 4 . ?
O1 Zn2 Zn1 37.00(19) 4 4 ?
O1 Zn2 Zn1 123.1(2) 4 . ?
O1 Zn2 O2 105.1(3) 4 . ?
O2 Zn2 Zn1 36.9(2) . . ?
O2 Zn2 Zn1 85.3(2) . 4 ?
O72A Zn2 Zn1 73.40(19) . . ?
O72A Zn2 Zn1 154.54(19) . 4 ?
O72A Zn2 O1 117.6(3) . 4 ?
O72A Zn2 O2 110.3(3) . . ?
O72A Zn2 O71B 111.9(3) . 4 ?
O71B Zn2 Zn1 132.67(19) 4 . ?
O71B Zn2 Zn1 77.1(2) 4 4 ?
O71B Zn2 O1 96.9(3) 4 4 ?
O71B Zn2 O2 114.5(3) 4 . ?
O12A Cu1 O72A 90.7(3) . . ?
O12A Cu1 N2A 85.4(3) . . ?
O12A Cu1 N6A 172.6(3) . . ?
O72A Cu1 N2A 174.6(3) . . ?
O72A Cu1 N6A 84.8(3) . . ?
N6A Cu1 N2A 99.5(3) . . ?
O10B Cu2 N2B 84.5(3) . . ?
O10B Cu2 N6B 175.3(3) . . ?
O71B Cu2 O10B 91.1(3) . . ?
O71B Cu2 N2B 171.8(4) . . ?
O71B Cu2 N6B 85.1(3) . . ?
N2B Cu2 N6B 99.6(3) . . ?
Zn1 O1 Zn2 105.8(3) . 2 ?
Zn1 O1 H1 112(8) . . ?
Zn2 O1 H1 123(8) 2 . ?
Zn1 O2 Zn2 105.8(3) . . ?
Zn1 O2 H2 71(8) . . ?
Zn2 O2 H2 106(8) . . ?
C10A O10A H10A 109.5 . . ?
C11A O11A H11A 109.5 . . ?
Cu1 O12A Zn1 118.4(3) . . ?
C12A O12A Zn1 123.1(6) . . ?
C12A O12A Cu1 112.0(6) . . ?
C71A O71A H71A 109.5 . . ?
Zn2 O72A Cu1 126.3(3) . . ?
C72A O72A Zn2 119.1(6) . . ?
C72A O72A Cu1 112.2(6) . . ?
C73A O73A H73A 109.5 . . ?
Cu1 N2A H2A 104.6 . . ?
C1A N2A Cu1 108.0(6) . . ?
C1A N2A H2A 104.6 . . ?
C3A N2A Cu1 117.7(7) . . ?
C3A N2A H2A 104.6 . . ?
C3A N2A C1A 115.9(8) . . ?
Cu1 N6A H6A 106.3 . . ?
C5A N6A Cu1 119.0(7) . . ?
C5A N6A H6A 106.3 . . ?
C7A N6A Cu1 102.5(6) . . ?
C7A N6A H6A 106.3 . . ?
C7A N6A C5A 115.4(9) . . ?
N2A C1A C10A 110.2(8) . . ?
N2A C1A C11A 109.9(8) . . ?
N2A C1A C12A 104.5(8) . . ?
C10A C1A C12A 111.1(8) . . ?
C11A C1A C10A 109.0(9) . . ?
C11A C1A C12A 112.0(9) . . ?
N2A C3A H3AA 110.0 . . ?
N2A C3A H3AB 110.0 . . ?
N2A C3A C4A 108.6(9) . . ?
H3AA C3A H3AB 108.4 . . ?
C4A C3A H3AA 110.0 . . ?
C4A C3A H3AB 110.0 . . ?
C3A C4A H4AA 108.2 . . ?
C3A C4A H4AB 108.2 . . ?
C3A C4A C5A 116.2(11) . . ?
H4AA C4A H4AB 107.4 . . ?
C5A C4A H4AA 108.2 . . ?
C5A C4A H4AB 108.2 . . ?
N6A C5A C4A 111.5(9) . . ?
N6A C5A H5AA 109.3 . . ?
N6A C5A H5AB 109.3 . . ?
C4A C5A H5AA 109.3 . . ?
C4A C5A H5AB 109.3 . . ?
H5AA C5A H5AB 108.0 . . ?
N6A C7A C71A 113.1(9) . . ?
N6A C7A C72A 105.7(8) . . ?
N6A C7A C73A 110.5(9) . . ?
C72A C7A C71A 107.7(9) . . ?
C73A C7A C71A 107.7(9) . . ?
C73A C7A C72A 112.2(10) . . ?
O10A C10A C1A 110.9(9) . . ?
O10A C10A H10B 109.5 . . ?
O10A C10A H10C 109.5 . . ?
C1A C10A H10B 109.5 . . ?
C1A C10A H10C 109.5 . . ?
H10B C10A H10C 108.0 . . ?
O11A C11A C1A 110.0(8) . . ?
O11A C11A H11B 109.7 . . ?
O11A C11A H11C 109.7 . . ?
C1A C11A H11B 109.7 . . ?
C1A C11A H11C 109.7 . . ?
H11B C11A H11C 108.2 . . ?
O12A C12A C1A 108.9(8) . . ?
O12A C12A H12A 109.9 . . ?
O12A C12A H12B 109.9 . . ?
C1A C12A H12A 109.9 . . ?
C1A C12A H12B 109.9 . . ?
H12A C12A H12B 108.3 . . ?
O71A C71A C7A 110.2(10) . . ?
O71A C71A H71B 109.6 . . ?
O71A C71A H71C 109.6 . . ?
C7A C71A H71B 109.6 . . ?
C7A C71A H71C 109.6 . . ?
C7A C71A H71D 109.3 . . ?
C7A C71A H71E 109.3 . . ?
C7A C71A H71F 109.1 . . ?
C7A C71A H71G 109.1 . . ?
H71B C71A H71C 108.1 . . ?
H71D C71A H71E 108.0 . . ?
H71F C71A H71G 107.8 . . ?
O71X C71A C7A 111.6(18) . . ?
O71X C71A H71D 109.3 . . ?
O71X C71A H71E 109.3 . . ?
O71Y C71A C7A 112.5(18) . . ?
O71Y C71A H71F 109.1 . . ?
O71Y C71A H71G 109.1 . . ?
O72A C72A C7A 109.5(8) . . ?
O72A C72A H72A 109.8 . . ?
O72A C72A H72B 109.8 . . ?
C7A C72A H72A 109.8 . . ?
C7A C72A H72B 109.8 . . ?
H72A C72A H72B 108.2 . . ?
O73A C73A C7A 112.9(8) . . ?
O73A C73A H73B 109.0 . . ?
O73A C73A H73C 109.0 . . ?
C7A C73A H73B 109.0 . . ?
C7A C73A H73C 109.0 . . ?
H73B C73A H73C 107.8 . . ?
Zn1 O10B Cu2 127.5(3) . . ?
C10B O10B Zn1 119.3(6) . . ?
C10B O10B Cu2 110.8(6) . . ?
C11B O11B H11D 109.5 . . ?
C12B O12B H12C 109.5 . . ?
Cu2 O71B Zn2 118.0(3) . 2 ?
C71B O71B Zn2 125.3(6) . 2 ?
C71B O71B Cu2 110.4(6) . . ?
C72B O72B H72C 109.5 . . ?
C73B O73B H73D 109.5 . . ?
Cu2 N2B H2B 106.3 . . ?
C1B N2B Cu2 103.3(6) . . ?
C1B N2B H2B 106.3 . . ?
C1B N2B C3B 116.1(8) . . ?
C3B N2B Cu2 117.8(7) . . ?
C3B N2B H2B 106.3 . . ?
Cu2 N6B H6B 105.0 . . ?
C5B N6B Cu2 115.9(7) . . ?
C5B N6B H6B 105.0 . . ?
C5B N6B C7B 116.1(8) . . ?
C7B N6B Cu2 108.6(6) . . ?
C7B N6B H6B 105.0 . . ?
N2B C1B C10B 104.8(8) . . ?
N2B C1B C11B 111.0(9) . . ?
N2B C1B C12B 110.6(9) . . ?
C10B C1B C11B 109.5(9) . . ?
C10B C1B C12B 112.8(10) . . ?
C12B C1B C11B 108.2(9) . . ?
N2B C3B H3BA 109.1 . . ?
N2B C3B H3BB 109.1 . . ?
N2B C3B C4B 112.5(9) . . ?
H3BA C3B H3BB 107.8 . . ?
C4B C3B H3BA 109.1 . . ?
C4B C3B H3BB 109.1 . . ?
C3B C4B H4BA 108.9 . . ?
C3B C4B H4BB 108.9 . . ?
C3B C4B C5B 113.5(10) . . ?
H4BA C4B H4BB 107.7 . . ?
C5B C4B H4BA 108.9 . . ?
C5B C4B H4BB 108.9 . . ?
N6B C5B C4B 107.9(10) . . ?
N6B C5B H5BA 110.1 . . ?
N6B C5B H5BB 110.1 . . ?
C4B C5B H5BA 110.1 . . ?
C4B C5B H5BB 110.1 . . ?
H5BA C5B H5BB 108.4 . . ?
N6B C7B C73B 109.3(8) . . ?
C71B C7B N6B 104.2(8) . . ?
C71B C7B C72B 111.4(9) . . ?
C71B C7B C73B 110.8(9) . . ?
C72B C7B N6B 112.3(9) . . ?
C72B C7B C73B 108.9(9) . . ?
O10B C10B C1B 109.1(8) . . ?
O10B C10B H10D 109.9 . . ?
O10B C10B H10E 109.9 . . ?
C1B C10B H10D 109.9 . . ?
C1B C10B H10E 109.9 . . ?
H10D C10B H10E 108.3 . . ?
O11B C11B C1B 108.4(10) . . ?
O11B C11B H11E 110.0 . . ?
O11B C11B H11F 110.0 . . ?
C1B C11B H11E 110.0 . . ?
C1B C11B H11F 110.0 . . ?
C1B C11B H11G 110.0 . . ?
C1B C11B H11H 110.0 . . ?
H11E C11B H11F 108.4 . . ?
H11G C11B H11H 108.4 . . ?
O11X C11B C1B 108.4(15) . . ?
O11X C11B H11G 110.0 . . ?
O11X C11B H11H 110.0 . . ?
O12B C12B C1B 113.6(9) . . ?
O12B C12B H12D 108.9 . . ?
O12B C12B H12E 108.9 . . ?
C1B C12B H12D 108.9 . . ?
C1B C12B H12E 108.9 . . ?
H12D C12B H12E 107.7 . . ?
O71B C71B C7B 111.8(8) . . ?
O71B C71B H71H 109.3 . . ?
O71B C71B H71I 109.3 . . ?
C7B C71B H71H 109.3 . . ?
C7B C71B H71I 109.3 . . ?
H71H C71B H71I 107.9 . . ?
O72B C72B C7B 110.3(10) . . ?
O72B C72B H72D 109.6 . . ?
O72B C72B H72E 109.6 . . ?
C7B C72B H72D 109.6 . . ?
C7B C72B H72E 109.6 . . ?
C7B C72B H72F 108.3 . . ?
C7B C72B H72G 108.3 . . ?
H72D C72B H72E 108.1 . . ?
H72F C72B H72G 107.4 . . ?
O72X C72B C7B 116(2) . . ?
O72X C72B H72F 108.3 . . ?
O72X C72B H72G 108.3 . . ?
O73B C73B C7B 110.7(9) . . ?
O73B C73B H73E 109.5 . . ?
O73B C73B H73F 109.5 . . ?
C7B C73B H73E 109.5 . . ?
C7B C73B H73F 109.5 . . ?
H73E C73B H73F 108.1 . . ?
C11B O11X H11X 109.5 . . ?
C71A O71X H71X 109.5 . . ?
C72B O72X H72X 109.5 . . ?
C71A O71Y H71Y 109.5 . . ?
O1C Cl3C O4C 106.7(8) . . ?
O2C Cl3C O1C 110.0(8) . . ?
O2C Cl3C O4C 107.8(8) . . ?
O3C Cl3C O1C 112.6(8) . . ?
O3C Cl3C O2C 112.1(8) . . ?
O3C Cl3C O4C 107.2(8) . . ?
O5C Cl4C O7C 110.9(9) . . ?
O5C Cl4C O8C 107.5(9) . . ?
O6C Cl4C O5C 114.1(10) . . ?
O6C Cl4C O7C 111.2(10) . . ?
O6C Cl4C O8C 106.3(9) . . ?
O7C Cl4C O8C 106.3(9) . . ?

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
O10A H10A O2W 0.84 2.03 2.627(15) 128.0 5_666
O11A H11A O5W 0.84 1.95 2.771(15) 166.4 .
O73A H73A O1 0.84 1.81 2.647(10) 174.4 .
O12B H12C O2 0.84 1.88 2.643(10) 151.2 2
O72B H72C O4W 0.84 2.07 2.76(3) 139.3 .
O11X H11X O2C 0.84 1.47 2.06(3) 124.0 .
O71X H71X O7C 0.84 1.85 2.51(4) 134.2 4

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O12A C12A C1A -111.2(7) . . . . ?
Zn1 O10B C10B C1B -171.3(7) . . . . ?
Zn2 O72A C72A C7A 174.9(7) . . . . ?
Zn2 O71B C71B C7B 110.9(8) 2 . . . ?
Cu1 O12A C12A C1A 39.9(9) . . . . ?
Cu1 O72A C72A C7A -21.5(11) . . . . ?
Cu1 N2A C1A C10A 156.3(7) . . . . ?
Cu1 N2A C1A C11A -83.5(8) . . . . ?
Cu1 N2A C1A C12A 36.9(9) . . . . ?
Cu1 N2A C3A C4A -51.1(12) . . . . ?
Cu1 N6A C5A C4A 41.7(13) . . . . ?
Cu1 N6A C7A C71A -168.7(8) . . . . ?
Cu1 N6A C7A C72A -51.1(9) . . . . ?
Cu1 N6A C7A C73A 70.5(8) . . . . ?
Cu2 O10B C10B C1B 25.1(11) . . . . ?
Cu2 O71B C71B C7B -40.3(10) . . . . ?
Cu2 N2B C1B C10B 52.7(9) . . . . ?
Cu2 N2B C1B C11B 170.7(8) . . . . ?
Cu2 N2B C1B C12B -69.2(8) . . . . ?
Cu2 N2B C3B C4B -41.7(13) . . . . ?
Cu2 N6B C5B C4B 55.1(11) . . . . ?
Cu2 N6B C7B C71B -34.5(9) . . . . ?
Cu2 N6B C7B C72B -155.2(7) . . . . ?
Cu2 N6B C7B C73B 83.9(8) . . . . ?
N2A C1A C10A O10A -52.0(12) . . . . ?
N2A C1A C11A O11A 172.6(8) . . . . ?
N2A C1A C12A O12A -49.8(10) . . . . ?
N2A C3A C4A C5A 76.2(14) . . . . ?
N6A C7A C71A O71A -178.5(10) . . . . ?
N6A C7A C71A O71X 28(2) . . . . ?
N6A C7A C71A O71Y -60(2) . . . . ?
N6A C7A C72A O72A 49.3(11) . . . . ?
N6A C7A C73A O73A -41.3(12) . . . . ?
C1A N2A C3A C4A 178.8(10) . . . . ?
C3A N2A C1A C10A -69.2(12) . . . . ?
C3A N2A C1A C11A 51.0(12) . . . . ?
C3A N2A C1A C12A 171.4(9) . . . . ?
C3A C4A C5A N6A -71.6(14) . . . . ?
C5A N6A C7A C71A 60.3(13) . . . . ?
C5A N6A C7A C72A 177.9(9) . . . . ?
C5A N6A C7A C73A -60.5(11) . . . . ?
C7A N6A C5A C4A 164.2(10) . . . . ?
C10A C1A C11A O11A -66.5(10) . . . . ?
C10A C1A C12A O12A -168.7(8) . . . . ?
C11A C1A C10A O10A -172.7(9) . . . . ?
C11A C1A C12A O12A 69.1(10) . . . . ?
C12A C1A C10A O10A 63.4(11) . . . . ?
C12A C1A C11A O11A 56.9(10) . . . . ?
C71A C7A C72A O72A 170.5(9) . . . . ?
C71A C7A C73A O73A -165.3(9) . . . . ?
C72A C7A C71A O71A 65.1(13) . . . . ?
C72A C7A C71A O71X -88(2) . . . . ?
C72A C7A C71A O71Y -176.7(19) . . . . ?
C72A C7A C73A O73A 76.4(12) . . . . ?
C73A C7A C71A O71A -56.2(13) . . . . ?
C73A C7A C71A O71X 151(2) . . . . ?
C73A C7A C71A O71Y 62(2) . . . . ?
C73A C7A C72A O72A -71.2(11) . . . . ?
N2B C1B C10B O10B -52.4(12) . . . . ?
N2B C1B C11B O11B -178.7(10) . . . . ?
N2B C1B C11B O11X -44.8(19) . . . . ?
N2B C1B C12B O12B 39.0(11) . . . . ?
N2B C3B C4B C5B 73.4(14) . . . . ?
N6B C7B C71B O71B 49.0(10) . . . . ?
N6B C7B C72B O72B 45.4(13) . . . . ?
N6B C7B C72B O72X -63(2) . . . . ?
N6B C7B C73B O73B -169.8(8) . . . . ?
C1B N2B C3B C4B -164.9(10) . . . . ?
C3B N2B C1B C10B -176.9(9) . . . . ?
C3B N2B C1B C11B -58.8(13) . . . . ?
C3B N2B C1B C12B 61.3(11) . . . . ?
C3B C4B C5B N6B -80.7(13) . . . . ?
C5B N6B C7B C71B -167.2(9) . . . . ?
C5B N6B C7B C72B 72.1(12) . . . . ?
C5B N6B C7B C73B -48.8(12) . . . . ?
C7B N6B C5B C4B -175.6(9) . . . . ?
C10B C1B C11B O11B -63.5(13) . . . . ?
C10B C1B C11B O11X 70.4(19) . . . . ?
C10B C1B C12B O12B -78.0(12) . . . . ?
C11B C1B C10B O10B -171.5(9) . . . . ?
C11B C1B C12B O12B 160.8(9) . . . . ?
C12B C1B C10B O10B 68.0(12) . . . . ?
C12B C1B C11B O11B 59.8(13) . . . . ?
C12B C1B C11B O11X -166.2(17) . . . . ?
C71B C7B C72B O72B -71.0(13) . . . . ?
C71B C7B C72B O72X -180(2) . . . . ?
C71B C7B C73B O73B -55.6(11) . . . . ?
C72B C7B C71B O71B 170.3(8) . . . . ?
C72B C7B C73B O73B 67.2(12) . . . . ?
C73B C7B C71B O71B -68.4(10) . . . . ?
C73B C7B C72B O72B 166.5(9) . . . . ?
C73B C7B C72B O72X 58(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          ?
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.750 0.000 437 81 ' '
2 0.250 0.250 0.799 46 12 ' '
3 0.250 0.750 0.500 15 2 ' '
4 0.750 0.250 0.000 437 81 ' '
5 0.750 0.750 0.201 46 13 ' '
6 0.750 0.250 0.500 15 2 ' '

####END of CIF for 2
####END OF FILE
