# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_ap79c
_database_code_depnum_ccdc_archive 'CCDC 1936923'
loop_
_audit_author_name
_audit_author_address
'Valentina Karnoukhova'
;A N Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H36 N4 Na O7, 4(C H Cl3), Cl'
_chemical_formula_sum            'C34 H40 Cl13 N4 Na O7'
_chemical_formula_weight         1100.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5727(3)
_cell_length_b                   14.3289(4)
_cell_length_c                   17.2064(5)
_cell_angle_alpha                76.9590(10)
_cell_angle_beta                 79.9740(10)
_cell_angle_gamma                73.6040(10)
_cell_volume                     2419.13(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    612
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.798
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3812
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33719
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.508
_diffrn_reflns_theta_max         30.585
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14804
_reflns_number_gt                10577
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+0.7385P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14804
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Na1 Na 0.85921(6) 0.64768(5) 0.79024(4) 0.01924(13) Uani 1 1 d . . . . .
O1 O 1.03670(11) 0.71110(8) 0.90344(7) 0.0209(2) Uani 1 1 d . . . . .
O2 O 0.67877(12) 0.65768(8) 0.89094(7) 0.0213(2) Uani 1 1 d . . . . .
O3 O 1.06579(11) 0.53608(8) 0.88244(7) 0.0207(2) Uani 1 1 d . . . . .
O4 O 1.05494(12) 0.56663(9) 0.69901(7) 0.0239(2) Uani 1 1 d . . . . .
O5 O 1.24436(13) 0.58476(10) 0.62180(8) 0.0294(3) Uani 1 1 d . . . . .
O6 O 0.68133(13) 0.77385(9) 0.68819(8) 0.0276(3) Uani 1 1 d . . . . .
O7 O 0.55770(13) 0.78114(9) 0.59214(8) 0.0287(3) Uani 1 1 d . . . . .
N1 N 0.79575(13) 0.82748(10) 0.84344(8) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.84353(13) 0.46878(10) 0.85822(8) 0.0176(3) Uani 1 1 d . . . . .
N3 N 0.98882(13) 0.75980(10) 0.71413(8) 0.0177(3) Uani 1 1 d . . . . .
N4 N 0.74338(13) 0.57195(10) 0.71437(8) 0.0181(3) Uani 1 1 d . . . . .
C1 C 1.38933(17) 0.65900(14) 0.81609(11) 0.0268(4) Uani 1 1 d . . . . .
H1A H 1.462376 0.688251 0.802289 0.032 Uiso 1 1 calc R U . . .
C2 C 1.26764(17) 0.71066(13) 0.85107(10) 0.0227(3) Uani 1 1 d . . . . .
H2A H 1.258067 0.775075 0.860895 0.027 Uiso 1 1 calc R U . . .
C3 C 1.16119(15) 0.66799(12) 0.87139(9) 0.0184(3) Uani 1 1 d . . . . .
C4 C 1.00131(17) 0.81580(12) 0.90086(10) 0.0217(3) Uani 1 1 d . . . . .
H4A H 1.040070 0.850114 0.849587 0.026 Uiso 1 1 calc R U . . .
H4B H 1.034271 0.831135 0.945760 0.026 Uiso 1 1 calc R U . . .
C5 C 0.85169(17) 0.84834(13) 0.90813(10) 0.0237(3) Uani 1 1 d . . . . .
H5A H 0.815450 0.814307 0.960367 0.028 Uiso 1 1 calc R U . . .
H5B H 0.822966 0.920409 0.907879 0.028 Uiso 1 1 calc R U . . .
C6 C 0.65300(16) 0.83333(12) 0.86549(10) 0.0220(3) Uani 1 1 d . . . . .
H6A H 0.612272 0.838723 0.816503 0.026 Uiso 1 1 calc R U . . .
H6B H 0.609875 0.893945 0.888066 0.026 Uiso 1 1 calc R U . . .
C7 C 0.62716(17) 0.74396(12) 0.92638(11) 0.0249(4) Uani 1 1 d . . . . .
H7A H 0.670719 0.736049 0.974790 0.030 Uiso 1 1 calc R U . . .
H7B H 0.530552 0.753385 0.942786 0.030 Uiso 1 1 calc R U . . .
C8 C 0.67403(18) 0.56895(12) 0.94762(10) 0.0244(3) Uani 1 1 d . . . . .
H8A H 0.583803 0.575134 0.977177 0.029 Uiso 1 1 calc R U . . .
H8B H 0.737518 0.557169 0.986969 0.029 Uiso 1 1 calc R U . . .
C9 C 0.70955(16) 0.48305(12) 0.90339(10) 0.0211(3) Uani 1 1 d . . . . .
H9A H 0.704316 0.421652 0.942683 0.025 Uiso 1 1 calc R U . . .
H9B H 0.643566 0.494757 0.865600 0.025 Uiso 1 1 calc R U . . .
C10 C 0.94550(17) 0.41408(12) 0.91209(10) 0.0214(3) Uani 1 1 d . . . . .
H10A H 0.953387 0.342213 0.919356 0.026 Uiso 1 1 calc R U . . .
H10B H 0.917238 0.433463 0.965384 0.026 Uiso 1 1 calc R U . . .
C11 C 1.07934(17) 0.43416(11) 0.87944(10) 0.0216(3) Uani 1 1 d . . . . .
H11A H 1.148377 0.390052 0.912633 0.026 Uiso 1 1 calc R U . . .
H11B H 1.104535 0.422960 0.823486 0.026 Uiso 1 1 calc R U . . .
C12 C 1.17700(16) 0.57128(12) 0.85886(9) 0.0187(3) Uani 1 1 d . . . . .
C13 C 1.29714(16) 0.52086(13) 0.82403(10) 0.0227(3) Uani 1 1 d . . . . .
H13A H 1.307827 0.455807 0.815260 0.027 Uiso 1 1 calc R U . . .
C14 C 1.40307(17) 0.56550(14) 0.80168(11) 0.0266(4) Uani 1 1 d . . . . .
H14A H 1.484876 0.531322 0.776451 0.032 Uiso 1 1 calc R U . . .
C15 C 0.82194(16) 0.89373(11) 0.76686(10) 0.0203(3) Uani 1 1 d . . . . .
H15A H 0.818143 0.959400 0.777913 0.024 Uiso 1 1 calc R U . . .
H15B H 0.751188 0.902718 0.732954 0.024 Uiso 1 1 calc R U . . .
C16 C 0.95581(16) 0.85499(12) 0.72067(9) 0.0192(3) Uani 1 1 d . . . . .
C17 C 1.03862(18) 0.91794(13) 0.68461(11) 0.0265(4) Uani 1 1 d . . . . .
H17A H 1.012149 0.985898 0.688795 0.032 Uiso 1 1 calc R U . . .
C18 C 1.1594(2) 0.87942(14) 0.64289(12) 0.0317(4) Uani 1 1 d . . . . .
H18A H 1.217550 0.920542 0.618859 0.038 Uiso 1 1 calc R U . . .
C19 C 1.19501(18) 0.78056(14) 0.63633(11) 0.0275(4) Uani 1 1 d . . . . .
H19A H 1.277692 0.752251 0.608311 0.033 Uiso 1 1 calc R U . . .
C20 C 1.10579(16) 0.72441(12) 0.67209(9) 0.0204(3) Uani 1 1 d . . . . .
C21 C 1.12995(16) 0.61734(12) 0.66702(9) 0.0211(3) Uani 1 1 d . . . . .
C22 C 1.2735(2) 0.48178(15) 0.61498(13) 0.0405(5) Uani 1 1 d . . . . .
H22A H 1.361166 0.462804 0.584557 0.061 Uiso 1 1 calc R U . . .
H22B H 1.206058 0.472412 0.587018 0.061 Uiso 1 1 calc R U . . .
H22C H 1.272944 0.440403 0.668767 0.061 Uiso 1 1 calc R U . . .
C23 C 0.85488(17) 0.41453(12) 0.79322(10) 0.0206(3) Uani 1 1 d . . . . .
H23A H 0.825631 0.353084 0.815968 0.025 Uiso 1 1 calc R U . . .
H23B H 0.949401 0.395112 0.771017 0.025 Uiso 1 1 calc R U . . .
C24 C 0.77408(16) 0.47325(12) 0.72548(9) 0.0191(3) Uani 1 1 d . . . . .
C25 C 0.73697(19) 0.42327(13) 0.67541(11) 0.0275(4) Uani 1 1 d . . . . .
H25A H 0.759533 0.352951 0.684685 0.033 Uiso 1 1 calc R U . . .
C26 C 0.6672(2) 0.47792(14) 0.61243(12) 0.0364(5) Uani 1 1 d . . . . .
H26B H 0.642649 0.445510 0.577096 0.044 Uiso 1 1 calc R U . . .
C27 C 0.6329(2) 0.58048(14) 0.60099(11) 0.0311(4) Uani 1 1 d . . . . .
H27A H 0.583803 0.619702 0.558481 0.037 Uiso 1 1 calc R U . . .
C28 C 0.67277(16) 0.62370(12) 0.65356(10) 0.0196(3) Uani 1 1 d . . . . .
C29 C 0.63975(16) 0.73351(12) 0.64762(10) 0.0202(3) Uani 1 1 d . . . . .
C30 C 0.5249(2) 0.88777(13) 0.58024(14) 0.0370(5) Uani 1 1 d . . . . .
H30A H 0.466738 0.916013 0.537720 0.055 Uiso 1 1 calc R U . . .
H30B H 0.606537 0.910472 0.564642 0.055 Uiso 1 1 calc R U . . .
H30C H 0.479302 0.909272 0.630292 0.055 Uiso 1 1 calc R U . . .
Cl1 Cl 0.89264(4) 0.16305(3) 0.73595(2) 0.02161(8) Uani 1 1 d . . . . .
Cl2 Cl 0.0292(4) 0.3625(3) 0.5066(3) 0.0546(8) Uani 0.62(2) 1 d . . P A 1
Cl3 Cl 0.0765(5) 0.1539(3) 0.5055(3) 0.0637(9) Uani 0.62(2) 1 d . . P A 1
Cl4 Cl 0.2303(4) 0.2218(3) 0.5996(2) 0.0505(7) Uani 0.62(2) 1 d . . P A 1
Cl2' Cl 0.0404(10) 0.3658(7) 0.5219(9) 0.095(3) Uani 0.38(2) 1 d . . P A 2
Cl3' Cl 0.0853(7) 0.1714(10) 0.4901(7) 0.0736(19) Uani 0.38(2) 1 d . . P A 2
Cl4' Cl 0.2368(8) 0.1994(12) 0.5939(5) 0.081(2) Uani 0.38(2) 1 d . . P A 2
Cl5 Cl 0.5369(3) 0.1052(3) 0.6960(2) 0.0430(9) Uani 0.58(3) 1 d . . P B 1
Cl6 Cl 0.5918(4) 0.2608(3) 0.5656(3) 0.0487(7) Uani 0.58(3) 1 d . . P B 1
Cl5' Cl 0.5388(6) 0.1220(10) 0.6872(6) 0.083(2) Uani 0.42(3) 1 d . . P B 2
Cl6' Cl 0.632(2) 0.2597(4) 0.5570(5) 0.077(2) Uani 0.42(3) 1 d . . P B 2
Cl7 Cl 0.75368(6) 0.05676(4) 0.57076(3) 0.04122(12) Uani 1 1 d . . . . .
Cl8 Cl 0.73202(5) 0.19637(4) 0.96293(3) 0.03872(12) Uani 1 1 d . . . . .
Cl9 Cl 0.53908(5) 0.29655(4) 0.85268(3) 0.03959(12) Uani 1 1 d . . . . .
Cl10 Cl 0.55456(6) 0.09316(4) 0.92957(3) 0.04022(12) Uani 1 1 d . . . . .
Cl11 Cl 0.23508(6) 0.19039(4) 0.82989(4) 0.05060(15) Uani 1 1 d . . . . .
Cl12 Cl 0.09537(7) 0.04813(5) 0.92367(3) 0.05552(17) Uani 1 1 d . . . . .
Cl13 Cl 0.29378(6) -0.00592(4) 0.79330(4) 0.05462(16) Uani 1 1 d . . . . .
C31 C 0.0774(2) 0.24067(17) 0.56294(12) 0.0384(5) Uani 1 1 d . . . . .
H31A H 0.008868 0.234530 0.610535 0.046 Uiso 1 1 calc R U . A 1
C32 C 0.6675(2) 0.14869(15) 0.62715(12) 0.0345(4) Uani 1 1 d . . . . .
H32A H 0.730265 0.161566 0.658355 0.041 Uiso 1 1 calc R U . B 1
C33 C 0.64619(18) 0.18175(13) 0.88918(11) 0.0259(4) Uani 1 1 d . . . . .
H33A H 0.711970 0.158878 0.843743 0.031 Uiso 1 1 calc R U . . .
C34 C 0.16910(18) 0.09141(13) 0.82787(11) 0.0269(4) Uani 1 1 d . . . . .
H34A H 0.099579 0.115446 0.790249 0.032 Uiso 1 1 calc R U . . .


_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
Na1 O2 2.3386(13) . ?
Na1 N3 2.4171(15) . ?
Na1 N4 2.5153(15) . ?
Na1 O4 2.5357(13) . ?
Na1 N2 2.6050(14) . ?
Na1 O6 2.7724(14) . ?
Na1 N1 2.7929(14) . ?
Na1 O3 2.8168(13) . ?
O1 C3 1.3638(19) . ?
O1 C4 1.4323(19) . ?
O2 C8 1.425(2) . ?
O2 C7 1.4289(19) . ?
O3 C12 1.3703(19) . ?
O3 C11 1.4384(19) . ?
O4 C21 1.205(2) . ?
O5 C21 1.343(2) . ?
O5 C22 1.447(2) . ?
O6 C29 1.203(2) . ?
O7 C29 1.3378(19) . ?
O7 C30 1.443(2) . ?
N1 C5 1.469(2) . ?
N1 C15 1.473(2) . ?
N1 C6 1.474(2) . ?
N2 C23 1.471(2) . ?
N2 C9 1.476(2) . ?
N2 C10 1.476(2) . ?
N3 C16 1.335(2) . ?
N3 C20 1.345(2) . ?
N4 C24 1.335(2) . ?
N4 C28 1.346(2) . ?
C1 C14 1.380(3) . ?
C1 C2 1.400(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.385(2) . ?
C2 H2A 0.9500 . ?
C3 C12 1.409(2) . ?
C4 C5 1.509(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.518(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.516(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.510(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.381(2) . ?
C13 C14 1.398(2) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.519(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.403(2) . ?
C17 C18 1.383(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.385(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.503(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.515(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.401(2) . ?
C25 C26 1.379(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.387(3) . ?
C26 H26B 0.9500 . ?
C27 C28 1.383(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.496(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Cl2 C31 1.776(4) . ?
Cl3 C31 1.757(5) . ?
Cl4 C31 1.765(5) . ?
Cl2' C31 1.731(9) . ?
Cl3' C31 1.743(8) . ?
Cl4' C31 1.755(7) . ?
Cl5 C32 1.812(5) . ?
Cl6 C32 1.773(4) . ?
Cl5' C32 1.641(10) . ?
Cl6' C32 1.756(6) . ?
Cl7 C32 1.760(2) . ?
Cl8 C33 1.7624(19) . ?
Cl9 C33 1.7642(18) . ?
Cl10 C33 1.7592(19) . ?
Cl11 C34 1.7575(19) . ?
Cl12 C34 1.7531(19) . ?
Cl13 C34 1.7606(19) . ?
C31 H31A 1.0000 . ?
C32 H32A 1.0000 . ?
C33 H33A 1.0000 . ?
C34 H34A 1.0000 . ?

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
O2 Na1 N3 135.45(5) . . ?
O2 Na1 N4 89.50(5) . . ?
N3 Na1 N4 118.19(5) . . ?
O2 Na1 O4 157.64(5) . . ?
N3 Na1 O4 66.52(4) . . ?
N4 Na1 O4 79.76(4) . . ?
O2 Na1 N2 71.37(4) . . ?
N3 Na1 N2 149.87(5) . . ?
N4 Na1 N2 66.13(4) . . ?
O4 Na1 N2 86.33(4) . . ?
O2 Na1 O6 86.28(4) . . ?
N3 Na1 O6 78.71(4) . . ?
N4 Na1 O6 61.91(4) . . ?
O4 Na1 O6 105.35(4) . . ?
N2 Na1 O6 123.06(4) . . ?
O2 Na1 N1 68.90(4) . . ?
N3 Na1 N1 66.84(4) . . ?
N4 Na1 N1 134.00(5) . . ?
O4 Na1 N1 131.92(5) . . ?
N2 Na1 N1 134.17(5) . . ?
O6 Na1 N1 76.10(4) . . ?
O2 Na1 O3 99.96(4) . . ?
N3 Na1 O3 92.97(4) . . ?
N4 Na1 O3 123.19(4) . . ?
O4 Na1 O3 70.69(4) . . ?
N2 Na1 O3 64.61(4) . . ?
O6 Na1 O3 171.68(4) . . ?
N1 Na1 O3 100.89(4) . . ?
C3 O1 C4 118.33(13) . . ?
C8 O2 C7 112.29(12) . . ?
C8 O2 Na1 116.40(10) . . ?
C7 O2 Na1 121.04(9) . . ?
C12 O3 C11 117.31(12) . . ?
C12 O3 Na1 111.20(9) . . ?
C11 O3 Na1 106.01(9) . . ?
C21 O4 Na1 115.12(10) . . ?
C21 O5 C22 114.73(15) . . ?
C29 O6 Na1 114.77(11) . . ?
C29 O7 C30 115.33(14) . . ?
C5 N1 C15 110.84(13) . . ?
C5 N1 C6 110.70(13) . . ?
C15 N1 C6 112.05(13) . . ?
C5 N1 Na1 126.48(10) . . ?
C15 N1 Na1 99.84(9) . . ?
C6 N1 Na1 95.80(9) . . ?
C23 N2 C9 110.96(12) . . ?
C23 N2 C10 109.27(12) . . ?
C9 N2 C10 110.67(13) . . ?
C23 N2 Na1 106.88(9) . . ?
C9 N2 Na1 103.99(9) . . ?
C10 N2 Na1 114.93(9) . . ?
C16 N3 C20 118.10(14) . . ?
C16 N3 Na1 121.37(11) . . ?
C20 N3 Na1 119.98(11) . . ?
C24 N4 C28 117.98(14) . . ?
C24 N4 Na1 117.15(10) . . ?
C28 N4 Na1 123.70(10) . . ?
C14 C1 C2 119.92(16) . . ?
C14 C1 H1A 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C3 C2 C1 120.09(16) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
O1 C3 C2 126.06(15) . . ?
O1 C3 C12 114.21(14) . . ?
C2 C3 C12 119.73(15) . . ?
O1 C4 C5 106.35(13) . . ?
O1 C4 H4A 110.5 . . ?
C5 C4 H4A 110.5 . . ?
O1 C4 H4B 110.5 . . ?
C5 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
N1 C5 C4 113.42(13) . . ?
N1 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
N1 C5 H5B 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N1 C6 C7 112.56(14) . . ?
N1 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
N1 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
O2 C7 C6 108.98(13) . . ?
O2 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
O2 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O2 C8 C9 109.03(13) . . ?
O2 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
O2 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N2 C9 C8 112.99(13) . . ?
N2 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C11 112.04(13) . . ?
N2 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
O3 C11 C10 106.17(13) . . ?
O3 C11 H11A 110.5 . . ?
C10 C11 H11A 110.5 . . ?
O3 C11 H11B 110.5 . . ?
C10 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
O3 C12 C13 125.50(15) . . ?
O3 C12 C3 114.62(14) . . ?
C13 C12 C3 119.87(15) . . ?
C12 C13 C14 120.03(16) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C1 C14 C13 120.31(16) . . ?
C1 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
N1 C15 C16 113.15(13) . . ?
N1 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N1 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
N3 C16 C17 121.90(15) . . ?
N3 C16 C15 117.10(14) . . ?
C17 C16 C15 120.97(15) . . ?
C18 C17 C16 118.91(16) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C17 C18 C19 119.61(17) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C18 C19 C20 117.62(16) . . ?
C18 C19 H19A 121.2 . . ?
C20 C19 H19A 121.2 . . ?
N3 C20 C19 123.83(16) . . ?
N3 C20 C21 113.14(14) . . ?
C19 C20 C21 123.03(15) . . ?
O4 C21 O5 123.73(15) . . ?
O4 C21 C20 124.10(15) . . ?
O5 C21 C20 112.16(15) . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C24 113.75(13) . . ?
N2 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
N2 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N4 C24 C25 122.10(15) . . ?
N4 C24 C23 118.27(14) . . ?
C25 C24 C23 119.61(15) . . ?
C26 C25 C24 118.85(16) . . ?
C26 C25 H25A 120.6 . . ?
C24 C25 H25A 120.6 . . ?
C25 C26 C27 119.59(17) . . ?
C25 C26 H26B 120.2 . . ?
C27 C26 H26B 120.2 . . ?
C28 C27 C26 117.72(16) . . ?
C28 C27 H27A 121.1 . . ?
C26 C27 H27A 121.1 . . ?
N4 C28 C27 123.73(15) . . ?
N4 C28 C29 113.97(14) . . ?
C27 C28 C29 122.30(15) . . ?
O6 C29 O7 124.24(15) . . ?
O6 C29 C28 124.04(15) . . ?
O7 C29 C28 111.72(14) . . ?
O7 C30 H30A 109.5 . . ?
O7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Cl2' C31 Cl3' 110.3(4) . . ?
Cl2' C31 Cl4' 111.5(4) . . ?
Cl3' C31 Cl4' 103.9(5) . . ?
Cl3 C31 Cl4 114.1(3) . . ?
Cl3 C31 Cl2 109.9(2) . . ?
Cl4 C31 Cl2 110.4(2) . . ?
Cl3 C31 H31A 107.4 . . ?
Cl4 C31 H31A 107.4 . . ?
Cl2 C31 H31A 107.4 . . ?
Cl5' C32 Cl6' 115.1(5) . . ?
Cl5' C32 Cl7 113.7(4) . . ?
Cl6' C32 Cl7 105.7(4) . . ?
Cl7 C32 Cl6 112.17(18) . . ?
Cl7 C32 Cl5 108.79(15) . . ?
Cl6 C32 Cl5 107.49(19) . . ?
Cl7 C32 H32A 109.4 . . ?
Cl6 C32 H32A 109.4 . . ?
Cl5 C32 H32A 109.4 . . ?
Cl10 C33 Cl8 110.39(10) . . ?
Cl10 C33 Cl9 110.07(10) . . ?
Cl8 C33 Cl9 109.42(10) . . ?
Cl10 C33 H33A 109.0 . . ?
Cl8 C33 H33A 109.0 . . ?
Cl9 C33 H33A 109.0 . . ?
Cl12 C34 Cl11 110.56(10) . . ?
Cl12 C34 Cl13 109.76(10) . . ?
Cl11 C34 Cl13 110.65(10) . . ?
Cl12 C34 H34A 108.6 . . ?
Cl11 C34 H34A 108.6 . . ?
Cl13 C34 H34A 108.6 . . ?

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
C14 C1 C2 C3 0.1(3) . . . . ?
C4 O1 C3 C2 14.4(2) . . . . ?
C4 O1 C3 C12 -165.42(13) . . . . ?
C1 C2 C3 O1 -177.92(15) . . . . ?
C1 C2 C3 C12 1.9(2) . . . . ?
C3 O1 C4 C5 157.87(13) . . . . ?
C15 N1 C5 C4 -71.50(17) . . . . ?
C6 N1 C5 C4 163.52(14) . . . . ?
Na1 N1 C5 C4 49.09(19) . . . . ?
O1 C4 C5 N1 -59.91(18) . . . . ?
C5 N1 C6 C7 -75.22(17) . . . . ?
C15 N1 C6 C7 160.49(13) . . . . ?
Na1 N1 C6 C7 57.41(13) . . . . ?
C8 O2 C7 C6 172.27(14) . . . . ?
Na1 O2 C7 C6 28.41(18) . . . . ?
N1 C6 C7 O2 -64.11(18) . . . . ?
C7 O2 C8 C9 171.12(14) . . . . ?
Na1 O2 C8 C9 -43.22(16) . . . . ?
C23 N2 C9 C8 -157.68(13) . . . . ?
C10 N2 C9 C8 80.83(16) . . . . ?
Na1 N2 C9 C8 -43.11(15) . . . . ?
O2 C8 C9 N2 59.91(18) . . . . ?
C23 N2 C10 C11 81.50(16) . . . . ?
C9 N2 C10 C11 -156.02(13) . . . . ?
Na1 N2 C10 C11 -38.62(16) . . . . ?
C12 O3 C11 C10 177.27(13) . . . . ?
Na1 O3 C11 C10 -57.88(13) . . . . ?
N2 C10 C11 O3 67.80(17) . . . . ?
C11 O3 C12 C13 7.7(2) . . . . ?
Na1 O3 C12 C13 -114.49(15) . . . . ?
C11 O3 C12 C3 -173.38(13) . . . . ?
Na1 O3 C12 C3 64.41(14) . . . . ?
O1 C3 C12 O3 -1.3(2) . . . . ?
C2 C3 C12 O3 178.92(14) . . . . ?
O1 C3 C12 C13 177.69(14) . . . . ?
C2 C3 C12 C13 -2.1(2) . . . . ?
O3 C12 C13 C14 179.21(15) . . . . ?
C3 C12 C13 C14 0.4(2) . . . . ?
C2 C1 C14 C13 -1.9(3) . . . . ?
C12 C13 C14 C1 1.6(3) . . . . ?
C5 N1 C15 C16 86.27(16) . . . . ?
C6 N1 C15 C16 -149.52(13) . . . . ?
Na1 N1 C15 C16 -49.10(14) . . . . ?
C20 N3 C16 C17 0.6(2) . . . . ?
Na1 N3 C16 C17 172.08(12) . . . . ?
C20 N3 C16 C15 178.69(14) . . . . ?
Na1 N3 C16 C15 -9.82(19) . . . . ?
N1 C15 C16 N3 45.95(19) . . . . ?
N1 C15 C16 C17 -135.93(16) . . . . ?
N3 C16 C17 C18 -1.7(3) . . . . ?
C15 C16 C17 C18 -179.73(17) . . . . ?
C16 C17 C18 C19 1.1(3) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C16 N3 C20 C19 1.1(2) . . . . ?
Na1 N3 C20 C19 -170.48(13) . . . . ?
C16 N3 C20 C21 -178.34(13) . . . . ?
Na1 N3 C20 C21 10.04(18) . . . . ?
C18 C19 C20 N3 -1.7(3) . . . . ?
C18 C19 C20 C21 177.77(16) . . . . ?
Na1 O4 C21 O5 174.56(12) . . . . ?
Na1 O4 C21 C20 -6.3(2) . . . . ?
C22 O5 C21 O4 -1.1(2) . . . . ?
C22 O5 C21 C20 179.70(15) . . . . ?
N3 C20 C21 O4 -2.1(2) . . . . ?
C19 C20 C21 O4 178.45(16) . . . . ?
N3 C20 C21 O5 177.18(13) . . . . ?
C19 C20 C21 O5 -2.3(2) . . . . ?
C9 N2 C23 C24 69.20(17) . . . . ?
C10 N2 C23 C24 -168.49(13) . . . . ?
Na1 N2 C23 C24 -43.54(15) . . . . ?
C28 N4 C24 C25 1.0(2) . . . . ?
Na1 N4 C24 C25 -167.08(13) . . . . ?
C28 N4 C24 C23 179.31(14) . . . . ?
Na1 N4 C24 C23 11.19(18) . . . . ?
N2 C23 C24 N4 24.2(2) . . . . ?
N2 C23 C24 C25 -157.51(15) . . . . ?
N4 C24 C25 C26 0.3(3) . . . . ?
C23 C24 C25 C26 -177.91(18) . . . . ?
C24 C25 C26 C27 -1.3(3) . . . . ?
C25 C26 C27 C28 0.9(3) . . . . ?
C24 N4 C28 C27 -1.5(2) . . . . ?
Na1 N4 C28 C27 165.76(14) . . . . ?
C24 N4 C28 C29 178.18(14) . . . . ?
Na1 N4 C28 C29 -14.54(19) . . . . ?
C26 C27 C28 N4 0.6(3) . . . . ?
C26 C27 C28 C29 -179.11(18) . . . . ?
Na1 O6 C29 O7 -176.98(12) . . . . ?
Na1 O6 C29 C28 3.5(2) . . . . ?
C30 O7 C29 O6 2.8(3) . . . . ?
C30 O7 C29 C28 -177.63(15) . . . . ?
N4 C28 C29 O6 6.3(2) . . . . ?
C27 C28 C29 O6 -173.96(18) . . . . ?
N4 C28 C29 O7 -173.22(14) . . . . ?
C27 C28 C29 O7 6.5(2) . . . . ?

_refine_diff_density_max         0.728
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_zn_sq
_database_code_depnum_ccdc_archive 'CCDC 1936925'
loop_
_audit_author_name
_audit_author_address
'Valentina Karnoukhova'
;A N Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C26 H32 N4 O3 Zn, 2(Cl O4), 0.5(H2 O) [+ solvent]'
_chemical_formula_sum            'C26 H33 Cl2 N4 O11.50 Zn [+ solvent]'
_chemical_formula_weight         721.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1932(4)
_cell_length_b                   17.4892(6)
_cell_length_c                   18.2783(7)
_cell_angle_alpha                83.3280(10)
_cell_angle_beta                 78.5800(10)
_cell_angle_gamma                74.4740(10)
_cell_volume                     3070.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      29.32

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             1492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    1.041
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52752
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.606
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        30.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17903
_reflns_number_gt                11460
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17903
_refine_ls_number_parameters     846
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.98730(3) 0.19009(2) 0.29604(2) 0.02318(7) Uani 1 1 d . . . . .
O1 O 1.14047(16) 0.25391(10) 0.21527(9) 0.0291(4) Uani 1 1 d . . . . .
O2 O 0.95618(17) 0.11241(11) 0.39642(10) 0.0355(4) Uani 1 1 d . . . . .
O3 O 0.88843(16) 0.26901(10) 0.20011(9) 0.0305(4) Uani 1 1 d . . . . .
N1 N 1.16794(19) 0.17161(12) 0.35092(11) 0.0290(4) Uani 1 1 d . . . . .
N2 N 0.79103(19) 0.15807(12) 0.29831(11) 0.0282(4) Uani 1 1 d . . . . .
N3 N 0.93539(19) 0.29788(12) 0.35085(11) 0.0287(4) Uani 1 1 d . . . . .
N4 N 1.05337(19) 0.10490(11) 0.21156(11) 0.0267(4) Uani 1 1 d . . . . .
C1 C 1.1205(3) 0.40093(15) 0.05390(15) 0.0427(7) Uani 1 1 d . . . . .
H1A H 1.173674 0.432793 0.022207 0.051 Uiso 1 1 calc R U . . .
C2 C 1.1749(3) 0.35208(15) 0.11249(14) 0.0346(6) Uani 1 1 d . . . . .
H2A H 1.265201 0.349911 0.120405 0.042 Uiso 1 1 calc R U . . .
C3 C 1.0960(3) 0.30734(13) 0.15838(13) 0.0276(5) Uani 1 1 d . . . . .
C4 C 1.2549(3) 0.26049(18) 0.24715(15) 0.0391(6) Uani 1 1 d . . . . .
H4A H 1.228753 0.308534 0.275885 0.047 Uiso 1 1 calc R U . . .
H4B H 1.335045 0.263891 0.207367 0.047 Uiso 1 1 calc R U . . .
C5 C 1.2898(2) 0.18664(17) 0.29778(14) 0.0375(6) Uani 1 1 d . . . . .
H5A H 1.331355 0.140422 0.266872 0.045 Uiso 1 1 calc R U . . .
H5B H 1.359686 0.191655 0.326382 0.045 Uiso 1 1 calc R U . . .
C6 C 1.1976(3) 0.08720(16) 0.38058(14) 0.0369(6) Uani 1 1 d . . . . .
H6A H 1.273887 0.076477 0.409492 0.044 Uiso 1 1 calc R U . . .
H6B H 1.227886 0.052160 0.338379 0.044 Uiso 1 1 calc R U . . .
C7 C 1.0717(3) 0.06863(16) 0.43014(14) 0.0376(6) Uani 1 1 d . . . . .
H7A H 1.078234 0.010879 0.433129 0.045 Uiso 1 1 calc R U . . .
H7B H 1.062423 0.085228 0.481272 0.045 Uiso 1 1 calc R U . . .
C8 C 0.8273(3) 0.09219(17) 0.42258(15) 0.0401(6) Uani 1 1 d . . . . .
H8A H 0.796965 0.099459 0.476777 0.048 Uiso 1 1 calc R U . . .
H8B H 0.835426 0.036198 0.413730 0.048 Uiso 1 1 calc R U . . .
C9 C 0.7262(2) 0.14814(17) 0.37827(14) 0.0361(6) Uani 1 1 d . . . . .
H9A H 0.644303 0.126901 0.381405 0.043 Uiso 1 1 calc R U . . .
H9B H 0.694674 0.200591 0.400081 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6961(2) 0.22220(15) 0.25967(15) 0.0337(6) Uani 1 1 d . . . . .
H10A H 0.657896 0.267521 0.291929 0.040 Uiso 1 1 calc R U . . .
H10B H 0.617986 0.202335 0.251878 0.040 Uiso 1 1 calc R U . . .
C11 C 0.7669(3) 0.25066(15) 0.18546(15) 0.0337(6) Uani 1 1 d . . . . .
H11A H 0.792681 0.208706 0.149486 0.040 Uiso 1 1 calc R U . . .
H11B H 0.705457 0.298537 0.164481 0.040 Uiso 1 1 calc R U . . .
C12 C 0.9610(3) 0.31223(14) 0.14798(13) 0.0295(5) Uani 1 1 d . . . . .
C13 C 0.9090(3) 0.35929(15) 0.08869(14) 0.0363(6) Uani 1 1 d . . . . .
H13A H 0.819012 0.361414 0.080318 0.044 Uiso 1 1 calc R U . . .
C14 C 0.9905(3) 0.40321(16) 0.04178(15) 0.0425(7) Uani 1 1 d . . . . .
H14A H 0.956053 0.435311 0.000712 0.051 Uiso 1 1 calc R U . . .
C15 C 1.1282(3) 0.22602(16) 0.41252(14) 0.0347(6) Uani 1 1 d . . . . .
H15A H 1.211688 0.240308 0.420607 0.042 Uiso 1 1 calc R U . . .
H15B H 1.092134 0.197767 0.459101 0.042 Uiso 1 1 calc R U . . .
C16 C 1.0207(2) 0.30110(16) 0.39738(14) 0.0318(5) Uani 1 1 d . . . . .
C17 C 1.0091(3) 0.36933(19) 0.43177(17) 0.0461(7) Uani 1 1 d . . . . .
H17A H 1.071669 0.370148 0.463700 0.055 Uiso 1 1 calc R U . . .
C18 C 0.9054(3) 0.4367(2) 0.41941(19) 0.0541(8) Uani 1 1 d . . . . .
H18A H 0.894710 0.483840 0.443526 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8182(3) 0.43410(18) 0.37156(18) 0.0482(8) Uani 1 1 d . . . . .
H19A H 0.746554 0.479455 0.361906 0.058 Uiso 1 1 calc R U . . .
C20 C 0.8367(3) 0.36475(16) 0.33803(15) 0.0357(6) Uani 1 1 d . . . . .
H20A H 0.777471 0.363639 0.304263 0.043 Uiso 1 1 calc R U . . .
C21 C 0.8257(3) 0.08240(15) 0.26132(15) 0.0352(6) Uani 1 1 d . . . . .
H21A H 0.747005 0.080661 0.237860 0.042 Uiso 1 1 calc R U . . .
H21B H 0.838081 0.037551 0.299818 0.042 Uiso 1 1 calc R U . . .
C22 C 0.9546(2) 0.07122(14) 0.20243(14) 0.0311(5) Uani 1 1 d . . . . .
C23 C 0.9714(3) 0.02466(17) 0.14293(16) 0.0429(7) Uani 1 1 d . . . . .
H23A H 0.899549 0.001696 0.137615 0.051 Uiso 1 1 calc R U . . .
C24 C 1.0932(3) 0.01191(18) 0.09154(17) 0.0478(7) Uani 1 1 d . . . . .
H24A H 1.106210 -0.019716 0.050547 0.057 Uiso 1 1 calc R U . . .
C25 C 1.1960(3) 0.04641(16) 0.10120(15) 0.0397(6) Uani 1 1 d . . . . .
H25A H 1.281154 0.038531 0.067109 0.048 Uiso 1 1 calc R U . . .
C26 C 1.1721(3) 0.09229(15) 0.16121(14) 0.0320(5) Uani 1 1 d . . . . .
H26A H 1.242307 0.116130 0.167430 0.038 Uiso 1 1 calc R U . . .
Zn1A Zn 0.63996(3) 0.74956(2) 0.23650(2) 0.02742(8) Uani 1 1 d . . . . .
O1A O 0.80392(17) 0.69955(10) 0.31096(9) 0.0325(4) Uani 1 1 d . . . . .
O2A O 0.4839(2) 0.85306(12) 0.20247(12) 0.0487(5) Uani 1 1 d . . . . .
O3A O 0.76956(18) 0.61841(10) 0.21242(10) 0.0360(4) Uani 1 1 d . . . . .
N1A N 0.5931(2) 0.83435(14) 0.32345(15) 0.0475(6) Uani 1 1 d . . . . .
N2A N 0.5843(3) 0.72443(17) 0.13296(14) 0.0585(8) Uani 1 1 d . . . . .
N3A N 0.5150(2) 0.69357(13) 0.31895(12) 0.0345(5) Uani 1 1 d . . . . .
N4A N 0.8048(2) 0.77987(13) 0.15904(13) 0.0416(6) Uani 1 1 d . . . . .
C1A C 1.1277(4) 0.5428(2) 0.3019(3) 0.0860(14) Uani 1 1 d . . . . .
H1AA H 1.208383 0.525581 0.324097 0.103 Uiso 1 1 calc R U . . .
C2A C 1.0249(3) 0.6092(2) 0.3273(2) 0.0579(9) Uani 1 1 d . . . . .
H2AA H 1.035376 0.637799 0.366004 0.069 Uiso 1 1 calc R U . . .
C3A C 0.9085(3) 0.63248(14) 0.29523(14) 0.0316(5) Uani 1 1 d . . . . .
C4A C 0.7752(3) 0.7359(2) 0.37968(17) 0.0585(10) Uani 1 1 d . . . . .
H4AA H 0.861974 0.730861 0.398501 0.070 Uiso 1 1 calc R U . . .
H4AB H 0.713904 0.710227 0.417627 0.070 Uiso 1 1 calc R U . . .
C5A C 0.7058(3) 0.8216(2) 0.3649(2) 0.0671(11) Uani 1 1 d . . . . .
H5AA H 0.669333 0.846268 0.413354 0.080 Uiso 1 1 calc R U . . .
H5AB H 0.775455 0.848891 0.336505 0.080 Uiso 1 1 calc R U . . .
C6A C 0.5635(4) 0.91450(18) 0.2853(2) 0.0720(12) Uani 1 1 d . . . . .
H6AA H 0.649981 0.923578 0.254208 0.086 Uiso 1 1 calc R U . . .
H6AB H 0.530756 0.954569 0.323215 0.086 Uiso 1 1 calc R U . . .
C7A C 0.4547(3) 0.92597(18) 0.2356(2) 0.0615(10) Uani 1 1 d . . . . .
H7AA H 0.360432 0.938079 0.265790 0.074 Uiso 1 1 calc R U . . .
H7AB H 0.461803 0.969953 0.196934 0.074 Uiso 1 1 calc R U . . .
C8A C 0.4025(4) 0.8491(2) 0.1488(2) 0.0748(12) Uani 1 1 d . . . . .
H8AA H 0.427794 0.880278 0.101829 0.090 Uiso 1 1 calc R U . . .
H8AB H 0.302806 0.869800 0.168361 0.090 Uiso 1 1 calc R U . . .
C9A C 0.4359(4) 0.7608(3) 0.1359(2) 0.0806(13) Uani 1 1 d . . . . .
H9AA H 0.382238 0.733742 0.176939 0.097 Uiso 1 1 calc R U . . .
H9AB H 0.409003 0.754267 0.088315 0.097 Uiso 1 1 calc R U . . .
C10A C 0.6168(3) 0.6378(2) 0.12680(19) 0.0603(10) Uani 1 1 d . . . . .
H10C H 0.610030 0.627618 0.075691 0.072 Uiso 1 1 calc R U . . .
H10D H 0.546834 0.616060 0.162362 0.072 Uiso 1 1 calc R U . . .
C11A C 0.7573(3) 0.5949(2) 0.14237(18) 0.0580(9) Uani 1 1 d . . . . .
H11C H 0.768788 0.536717 0.144727 0.070 Uiso 1 1 calc R U . . .
H11D H 0.829392 0.608980 0.102222 0.070 Uiso 1 1 calc R U . . .
C12A C 0.8928(3) 0.59049(14) 0.23831(14) 0.0316(5) Uani 1 1 d . . . . .
C13A C 0.9965(3) 0.52518(17) 0.21350(18) 0.0489(8) Uani 1 1 d . . . . .
H13B H 0.987339 0.496289 0.174671 0.059 Uiso 1 1 calc R U . . .
C14A C 1.1139(4) 0.5025(2) 0.2460(2) 0.0766(12) Uani 1 1 d . . . . .
H14B H 1.185894 0.457996 0.228926 0.092 Uiso 1 1 calc R U . . .
C15A C 0.4668(3) 0.8205(2) 0.37527(17) 0.0503(8) Uani 1 1 d . . . . .
H15C H 0.469022 0.833765 0.426128 0.060 Uiso 1 1 calc R U . . .
H15D H 0.383844 0.856865 0.358688 0.060 Uiso 1 1 calc R U . . .
C16A C 0.4542(3) 0.73703(19) 0.37879(16) 0.0429(7) Uani 1 1 d . . . . .
C17A C 0.3769(4) 0.7059(3) 0.44104(19) 0.0719(12) Uani 1 1 d . . . . .
H17B H 0.331501 0.737693 0.481888 0.086 Uiso 1 1 calc R U . . .
C18A C 0.3670(5) 0.6283(4) 0.4429(3) 0.1013(18) Uani 1 1 d . . . . .
H18B H 0.317254 0.605733 0.485614 0.122 Uiso 1 1 calc R U . . .
C19A C 0.4280(4) 0.5856(3) 0.3838(3) 0.0776(13) Uani 1 1 d . . . . .
H19B H 0.419703 0.532777 0.383529 0.093 Uiso 1 1 calc R U . . .
C20A C 0.5032(3) 0.61853(19) 0.3232(2) 0.0548(8) Uani 1 1 d . . . . .
H20B H 0.548779 0.586614 0.282444 0.066 Uiso 1 1 calc R U . . .
C21A C 0.6674(4) 0.7624(2) 0.06910(18) 0.0781(13) Uani 1 1 d . . . . .
H21C H 0.608019 0.813679 0.052710 0.094 Uiso 1 1 calc R U . . .
H21D H 0.694042 0.727702 0.026683 0.094 Uiso 1 1 calc R U . . .
C22A C 0.7967(4) 0.77740(18) 0.08665(17) 0.0565(9) Uani 1 1 d . . . . .
C23A C 0.9024(5) 0.7908(2) 0.0300(2) 0.0889(16) Uani 1 1 d . . . . .
H23B H 0.894978 0.788435 -0.020607 0.107 Uiso 1 1 calc R U . . .
C24A C 1.0162(6) 0.8071(3) 0.0459(3) 0.105(2) Uani 1 1 d . . . . .
H24B H 1.088110 0.816204 0.006724 0.125 Uiso 1 1 calc R U . . .
C25A C 1.0259(4) 0.8103(2) 0.1185(3) 0.0849(14) Uani 1 1 d . . . . .
H25B H 1.103922 0.822482 0.130847 0.102 Uiso 1 1 calc R U . . .
C26A C 0.9180(3) 0.79518(19) 0.1754(2) 0.0580(9) Uani 1 1 d . . . . .
H26B H 0.925530 0.795851 0.226328 0.070 Uiso 1 1 calc R U . . .
Cl1 Cl 0.40198(6) 0.35680(4) 0.41439(4) 0.03299(14) Uani 1 1 d . . . . .
O2S O 0.3111(2) 0.41023(13) 0.46648(13) 0.0580(6) Uani 1 1 d . . . . .
O3S O 0.3485(2) 0.36679(13) 0.34617(12) 0.0535(5) Uani 1 1 d . . . . .
O4S O 0.53624(19) 0.37268(12) 0.39843(12) 0.0493(5) Uani 1 1 d . . . . .
O5S O 0.4147(2) 0.27616(11) 0.44434(12) 0.0479(5) Uani 1 1 d . . . . .
Cl2 Cl 0.5988(2) 0.08816(11) 0.08607(13) 0.0401(4) Uani 0.728(4) 1 d G . P A 1
O6S O 0.5469(5) 0.1169(2) 0.15853(18) 0.0821(17) Uani 0.728(4) 1 d G . P A 1
O7S O 0.4864(4) 0.0978(2) 0.0472(3) 0.088(2) Uani 0.728(4) 1 d G . P A 1
O8S O 0.6928(4) 0.13233(18) 0.0440(3) 0.084(3) Uani 0.728(4) 1 d G . P A 1
O9S O 0.6692(3) 0.00511(11) 0.09185(18) 0.0740(12) Uani 0.728(4) 1 d G . P A 1
Cl2' Cl 0.5751(6) 0.1164(4) 0.0857(4) 0.0509(16) Uani 0.272(4) 1 d G . P A 2
O6S' O 0.4726(10) 0.1899(5) 0.0878(6) 0.164(8) Uani 0.272(4) 1 d G . P A 2
O7S' O 0.5420(11) 0.0643(7) 0.0415(6) 0.090(5) Uani 0.272(4) 1 d G . P A 2
O8S' O 0.7087(8) 0.1289(6) 0.0525(8) 0.062(5) Uani 0.272(4) 1 d G . P A 2
O9S' O 0.5799(14) 0.0796(6) 0.1601(5) 0.087(5) Uani 0.272(4) 1 d G . P A 2
Cl3 Cl 0.08174(16) 0.85060(13) 0.34418(10) 0.0356(6) Uani 0.635(5) 1 d G . P B
1
O10S O 0.1511(4) 0.8982(2) 0.3725(2) 0.136(4) Uani 0.635(5) 1 d G . P B 1
O11S O 0.0212(3) 0.8047(2) 0.40472(17) 0.0969(19) Uani 0.635(5) 1 d G . P B 1
O12S O -0.0265(3) 0.90015(19) 0.3072(2) 0.0814(17) Uani 0.635(5) 1 d G . P B 1
O13S O 0.1779(3) 0.7975(2) 0.29226(16) 0.0782(15) Uani 0.635(5) 1 d G . P B 1
Cl3T Cl 0.0774(4) 0.8638(3) 0.3473(2) 0.0673(18) Uani 0.365(5) 1 d G . P B 2
O10T O 0.1405(9) 0.8331(6) 0.4110(4) 0.157(7) Uani 0.365(5) 1 d G . P B 2
O11T O 0.0844(7) 0.7998(4) 0.3037(5) 0.154(6) Uani 0.365(5) 1 d G . P B 2
O12T O -0.0657(4) 0.9038(4) 0.3702(5) 0.083(3) Uani 0.365(5) 1 d G . P B 2
O13T O 0.1483(9) 0.9186(5) 0.3021(5) 0.162(6) Uani 0.365(5) 1 d G . P B 2
Cl4 Cl 0.500000 0.000000 0.500000 0.02597(17) Uani 1 2 d GS . P . .
O14S O 0.4526(2) 0.08219(3) 0.48134(12) 0.0405(9) Uani 0.5 1 d G . P . .
O15S O 0.41983(19) -0.04261(12) 0.47214(12) 0.0312(8) Uani 0.5 1 d G . P . .
O17S O 0.64202(6) -0.02980(13) 0.47018(12) 0.0424(9) Uani 0.5 1 d G . P . .
O16S O 0.4786(2) -0.01455(14) 0.58139(2) 0.0401(9) Uani 0.5 1 d G . P . .
O1Z O 0.4192(3) 0.55468(16) 0.76379(15) 0.0786(8) 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 N3 2.129(2) . ?
Zn1 N4 2.155(2) . ?
Zn1 O2 2.1757(16) . ?
Zn1 N1 2.1997(19) . ?
Zn1 N2 2.2090(19) . ?
Zn1 O3 2.3212(15) . ?
Zn1 O1 2.3452(16) . ?
O1 C3 1.376(3) . ?
O1 C4 1.439(3) . ?
O2 C8 1.428(3) . ?
O2 C7 1.431(3) . ?
O3 C12 1.371(3) . ?
O3 C11 1.440(3) . ?
N1 C5 1.481(3) . ?
N1 C15 1.483(3) . ?
N1 C6 1.485(3) . ?
N2 C21 1.482(3) . ?
N2 C10 1.483(3) . ?
N2 C9 1.491(3) . ?
N3 C16 1.346(3) . ?
N3 C20 1.354(3) . ?
N4 C22 1.340(3) . ?
N4 C26 1.350(3) . ?
C1 C14 1.376(4) . ?
C1 C2 1.398(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.371(3) . ?
C2 H2A 0.9500 . ?
C3 C12 1.405(3) . ?
C4 C5 1.503(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.506(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.511(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.502(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.385(3) . ?
C13 C14 1.386(4) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.506(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.379(4) . ?
C17 C18 1.387(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.377(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.374(4) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.509(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.390(4) . ?
C23 C24 1.382(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.389(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.379(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
Zn1A N3A 2.102(2) . ?
Zn1A N4A 2.114(2) . ?
Zn1A O2A 2.1871(18) . ?
Zn1A N1A 2.196(2) . ?
Zn1A N2A 2.202(2) . ?
Zn1A O1A 2.2916(17) . ?
Zn1A O3A 2.3626(17) . ?
O1A C3A 1.372(3) . ?
O1A C4A 1.417(3) . ?
O2A C7A 1.410(4) . ?
O2A C8A 1.422(4) . ?
O3A C12A 1.376(3) . ?
O3A C11A 1.427(3) . ?
N1A C5A 1.454(4) . ?
N1A C6A 1.474(4) . ?
N1A C15A 1.498(4) . ?
N2A C9A 1.469(4) . ?
N2A C10A 1.474(4) . ?
N2A C21A 1.500(5) . ?
N3A C20A 1.342(4) . ?
N3A C16A 1.353(3) . ?
N4A C26A 1.346(4) . ?
N4A C22A 1.348(4) . ?
C1A C14A 1.356(5) . ?
C1A C2A 1.394(5) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.370(4) . ?
C2A H2AA 0.9500 . ?
C3A C12A 1.398(3) . ?
C4A C5A 1.494(5) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.527(5) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C9A 1.526(6) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.494(4) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A C13A 1.383(4) . ?
C13A C14A 1.384(4) . ?
C13A H13B 0.9500 . ?
C14A H14B 0.9500 . ?
C15A C16A 1.492(4) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A C17A 1.394(4) . ?
C17A C18A 1.384(6) . ?
C17A H17B 0.9500 . ?
C18A C19A 1.337(6) . ?
C18A H18B 0.9500 . ?
C19A C20A 1.377(5) . ?
C19A H19B 0.9500 . ?
C20A H20B 0.9500 . ?
C21A C22A 1.511(5) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A C23A 1.387(5) . ?
C23A C24A 1.357(7) . ?
C23A H23B 0.9500 . ?
C24A C25A 1.359(7) . ?
C24A H24B 0.9500 . ?
C25A C26A 1.414(5) . ?
C25A H25B 0.9500 . ?
C26A H26B 0.9500 . ?
Cl1 O2S 1.425(2) . ?
Cl1 O3S 1.432(2) . ?
Cl1 O5S 1.434(2) . ?
Cl1 O4S 1.4359(19) . ?
Cl2 O6S 1.4218 . ?
Cl2 O7S 1.4277 . ?
Cl2 O9S 1.4396 . ?
Cl2 O8S 1.4399 . ?
Cl2' O6S' 1.4219 . ?
Cl2' O7S' 1.4277 . ?
Cl2' O9S' 1.4395 . ?
Cl2' O8S' 1.4400 . ?
Cl3 O10S 1.4217 . ?
Cl3 O11S 1.4277 . ?
Cl3 O13S 1.4396 . ?
Cl3 O12S 1.4400 . ?
Cl3T O10T 1.4219 . ?
Cl3T O11T 1.4276 . ?
Cl3T O13T 1.4396 . ?
Cl3T O12T 1.4399 . ?
Cl4 O14S 1.4127 2_656 ?
Cl4 O14S 1.4127 . ?
Cl4 O17S 1.4191 . ?
Cl4 O17S 1.4191 2_656 ?
Cl4 O15S 1.4358 . ?
Cl4 O15S 1.4358 2_656 ?
Cl4 O16S 1.4624 . ?
Cl4 O16S 1.4625 2_656 ?
O14S O17S 1.581(4) 2_656 ?
O14S O15S 1.647(4) 2_656 ?
O14S O16S 1.661(4) 2_656 ?
O15S O17S 1.653(4) 2_656 ?
O15S O16S 1.719(4) 2_656 ?
O17S O16S 1.667(4) 2_656 ?

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
N3 Zn1 N4 162.59(7) . . ?
N3 Zn1 O2 96.62(7) . . ?
N4 Zn1 O2 100.74(7) . . ?
N3 Zn1 N1 79.68(8) . . ?
N4 Zn1 N1 104.23(7) . . ?
O2 Zn1 N1 72.59(7) . . ?
N3 Zn1 N2 106.60(7) . . ?
N4 Zn1 N2 79.95(7) . . ?
O2 Zn1 N2 73.17(7) . . ?
N1 Zn1 N2 145.68(7) . . ?
N3 Zn1 O3 84.95(7) . . ?
N4 Zn1 O3 81.34(7) . . ?
O2 Zn1 O3 146.44(6) . . ?
N1 Zn1 O3 139.90(7) . . ?
N2 Zn1 O3 74.28(6) . . ?
N3 Zn1 O1 81.94(7) . . ?
N4 Zn1 O1 82.86(7) . . ?
O2 Zn1 O1 146.44(6) . . ?
N1 Zn1 O1 74.19(6) . . ?
N2 Zn1 O1 139.56(6) . . ?
O3 Zn1 O1 67.08(6) . . ?
C3 O1 C4 120.07(18) . . ?
C3 O1 Zn1 120.57(14) . . ?
C4 O1 Zn1 114.16(13) . . ?
C8 O2 C7 117.39(19) . . ?
C8 O2 Zn1 121.50(14) . . ?
C7 O2 Zn1 120.13(14) . . ?
C12 O3 C11 120.82(18) . . ?
C12 O3 Zn1 121.54(14) . . ?
C11 O3 Zn1 114.95(13) . . ?
C5 N1 C15 110.7(2) . . ?
C5 N1 C6 109.94(19) . . ?
C15 N1 C6 110.99(19) . . ?
C5 N1 Zn1 111.80(14) . . ?
C15 N1 Zn1 107.48(14) . . ?
C6 N1 Zn1 105.81(15) . . ?
C21 N2 C10 111.3(2) . . ?
C21 N2 C9 111.07(19) . . ?
C10 N2 C9 109.11(19) . . ?
C21 N2 Zn1 107.25(14) . . ?
C10 N2 Zn1 110.47(14) . . ?
C9 N2 Zn1 107.52(14) . . ?
C16 N3 C20 117.7(2) . . ?
C16 N3 Zn1 114.86(16) . . ?
C20 N3 Zn1 127.09(18) . . ?
C22 N4 C26 118.2(2) . . ?
C22 N4 Zn1 113.97(16) . . ?
C26 N4 Zn1 126.94(17) . . ?
C14 C1 C2 120.5(3) . . ?
C14 C1 H1A 119.8 . . ?
C2 C1 H1A 119.8 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 O1 124.5(2) . . ?
C2 C3 C12 120.5(2) . . ?
O1 C3 C12 115.0(2) . . ?
O1 C4 C5 105.9(2) . . ?
O1 C4 H4A 110.6 . . ?
C5 C4 H4A 110.6 . . ?
O1 C4 H4B 110.6 . . ?
C5 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
N1 C5 C4 113.0(2) . . ?
N1 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N1 C6 C7 111.1(2) . . ?
N1 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O2 C7 C6 105.98(19) . . ?
O2 C7 H7A 110.5 . . ?
C6 C7 H7A 110.5 . . ?
O2 C7 H7B 110.5 . . ?
C6 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
O2 C8 C9 105.4(2) . . ?
O2 C8 H8A 110.7 . . ?
C9 C8 H8A 110.7 . . ?
O2 C8 H8B 110.7 . . ?
C9 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
N2 C9 C8 111.0(2) . . ?
N2 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 C11 112.38(19) . . ?
N2 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
O3 C11 C10 105.76(19) . . ?
O3 C11 H11A 110.6 . . ?
C10 C11 H11A 110.6 . . ?
O3 C11 H11B 110.6 . . ?
C10 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
O3 C12 C13 124.4(2) . . ?
O3 C12 C3 115.5(2) . . ?
C13 C12 C3 120.1(2) . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 H13A 120.5 . . ?
C14 C13 H13A 120.5 . . ?
C1 C14 C13 120.9(3) . . ?
C1 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
N1 C15 C16 113.2(2) . . ?
N1 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N1 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
N3 C16 C17 122.0(3) . . ?
N3 C16 C15 117.3(2) . . ?
C17 C16 C15 120.6(2) . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C20 C19 C18 118.8(3) . . ?
C20 C19 H19A 120.6 . . ?
C18 C19 H19A 120.6 . . ?
N3 C20 C19 123.1(3) . . ?
N3 C20 H20A 118.5 . . ?
C19 C20 H20A 118.5 . . ?
N2 C21 C22 113.6(2) . . ?
N2 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N2 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N4 C22 C23 121.8(2) . . ?
N4 C22 C21 117.5(2) . . ?
C23 C22 C21 120.6(2) . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 118.5(3) . . ?
C23 C24 H24A 120.8 . . ?
C25 C24 H24A 120.8 . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 H25A 120.6 . . ?
C24 C25 H25A 120.6 . . ?
N4 C26 C25 123.0(3) . . ?
N4 C26 H26A 118.5 . . ?
C25 C26 H26A 118.5 . . ?
N3A Zn1A N4A 165.51(8) . . ?
N3A Zn1A O2A 100.19(8) . . ?
N4A Zn1A O2A 94.25(8) . . ?
N3A Zn1A N1A 81.19(9) . . ?
N4A Zn1A N1A 104.35(10) . . ?
O2A Zn1A N1A 73.32(9) . . ?
N3A Zn1A N2A 101.91(10) . . ?
N4A Zn1A N2A 81.35(11) . . ?
O2A Zn1A N2A 71.90(9) . . ?
N1A Zn1A N2A 145.08(9) . . ?
N3A Zn1A O1A 84.21(7) . . ?
N4A Zn1A O1A 84.39(8) . . ?
O2A Zn1A O1A 146.75(7) . . ?
N1A Zn1A O1A 74.88(8) . . ?
N2A Zn1A O1A 139.89(7) . . ?
N3A Zn1A O3A 84.35(7) . . ?
N4A Zn1A O3A 82.91(8) . . ?
O2A Zn1A O3A 146.60(7) . . ?
N1A Zn1A O3A 139.70(8) . . ?
N2A Zn1A O3A 74.78(8) . . ?
O1A Zn1A O3A 66.35(6) . . ?
C3A O1A C4A 122.9(2) . . ?
C3A O1A Zn1A 122.26(14) . . ?
C4A O1A Zn1A 114.10(15) . . ?
C7A O2A C8A 116.8(2) . . ?
C7A O2A Zn1A 121.2(2) . . ?
C8A O2A Zn1A 121.88(19) . . ?
C12A O3A C11A 119.4(2) . . ?
C12A O3A Zn1A 118.28(14) . . ?
C11A O3A Zn1A 112.87(16) . . ?
C5A N1A C6A 112.0(3) . . ?
C5A N1A C15A 109.5(3) . . ?
C6A N1A C15A 110.7(2) . . ?
C5A N1A Zn1A 111.88(17) . . ?
C6A N1A Zn1A 106.6(2) . . ?
C15A N1A Zn1A 105.96(17) . . ?
C9A N2A C10A 111.2(3) . . ?
C9A N2A C21A 110.5(3) . . ?
C10A N2A C21A 110.6(3) . . ?
C9A N2A Zn1A 107.55(19) . . ?
C10A N2A Zn1A 109.99(18) . . ?
C21A N2A Zn1A 107.0(2) . . ?
C20A N3A C16A 117.6(3) . . ?
C20A N3A Zn1A 128.1(2) . . ?
C16A N3A Zn1A 113.74(18) . . ?
C26A N4A C22A 118.7(3) . . ?
C26A N4A Zn1A 126.4(2) . . ?
C22A N4A Zn1A 114.6(2) . . ?
C14A C1A C2A 120.8(3) . . ?
C14A C1A H1AA 119.6 . . ?
C2A C1A H1AA 119.6 . . ?
C3A C2A C1A 118.7(3) . . ?
C3A C2A H2AA 120.7 . . ?
C1A C2A H2AA 120.7 . . ?
O1A C3A C2A 124.9(2) . . ?
O1A C3A C12A 114.2(2) . . ?
C2A C3A C12A 120.8(2) . . ?
O1A C4A C5A 107.1(3) . . ?
O1A C4A H4AA 110.3 . . ?
C5A C4A H4AA 110.3 . . ?
O1A C4A H4AB 110.3 . . ?
C5A C4A H4AB 110.3 . . ?
H4AA C4A H4AB 108.5 . . ?
N1A C5A C4A 113.8(2) . . ?
N1A C5A H5AA 108.8 . . ?
C4A C5A H5AA 108.8 . . ?
N1A C5A H5AB 108.8 . . ?
C4A C5A H5AB 108.8 . . ?
H5AA C5A H5AB 107.7 . . ?
N1A C6A C7A 112.5(3) . . ?
N1A C6A H6AA 109.1 . . ?
C7A C6A H6AA 109.1 . . ?
N1A C6A H6AB 109.1 . . ?
C7A C6A H6AB 109.1 . . ?
H6AA C6A H6AB 107.8 . . ?
O2A C7A C6A 105.0(2) . . ?
O2A C7A H7AA 110.7 . . ?
C6A C7A H7AA 110.7 . . ?
O2A C7A H7AB 110.7 . . ?
C6A C7A H7AB 110.7 . . ?
H7AA C7A H7AB 108.8 . . ?
O2A C8A C9A 104.5(2) . . ?
O2A C8A H8AA 110.9 . . ?
C9A C8A H8AA 110.9 . . ?
O2A C8A H8AB 110.9 . . ?
C9A C8A H8AB 110.9 . . ?
H8AA C8A H8AB 108.9 . . ?
N2A C9A C8A 110.4(3) . . ?
N2A C9A H9AA 109.6 . . ?
C8A C9A H9AA 109.6 . . ?
N2A C9A H9AB 109.6 . . ?
C8A C9A H9AB 109.6 . . ?
H9AA C9A H9AB 108.1 . . ?
N2A C10A C11A 113.5(3) . . ?
N2A C10A H10C 108.9 . . ?
C11A C10A H10C 108.9 . . ?
N2A C10A H10D 108.9 . . ?
C11A C10A H10D 108.9 . . ?
H10C C10A H10D 107.7 . . ?
O3A C11A C10A 107.5(2) . . ?
O3A C11A H11C 110.2 . . ?
C10A C11A H11C 110.2 . . ?
O3A C11A H11D 110.2 . . ?
C10A C11A H11D 110.2 . . ?
H11C C11A H11D 108.5 . . ?
O3A C12A C13A 125.2(2) . . ?
O3A C12A C3A 115.1(2) . . ?
C13A C12A C3A 119.6(2) . . ?
C12A C13A C14A 119.0(3) . . ?
C12A C13A H13B 120.5 . . ?
C14A C13A H13B 120.5 . . ?
C1A C14A C13A 121.0(3) . . ?
C1A C14A H14B 119.5 . . ?
C13A C14A H14B 119.5 . . ?
C16A C15A N1A 113.4(2) . . ?
C16A C15A H15C 108.9 . . ?
N1A C15A H15C 108.9 . . ?
C16A C15A H15D 108.9 . . ?
N1A C15A H15D 108.9 . . ?
H15C C15A H15D 107.7 . . ?
N3A C16A C17A 121.0(3) . . ?
N3A C16A C15A 118.4(2) . . ?
C17A C16A C15A 120.6(3) . . ?
C18A C17A C16A 119.4(4) . . ?
C18A C17A H17B 120.3 . . ?
C16A C17A H17B 120.3 . . ?
C19A C18A C17A 119.2(4) . . ?
C19A C18A H18B 120.4 . . ?
C17A C18A H18B 120.4 . . ?
C18A C19A C20A 119.6(4) . . ?
C18A C19A H19B 120.2 . . ?
C20A C19A H19B 120.2 . . ?
N3A C20A C19A 123.1(4) . . ?
N3A C20A H20B 118.4 . . ?
C19A C20A H20B 118.4 . . ?
N2A C21A C22A 114.7(3) . . ?
N2A C21A H21C 108.6 . . ?
C22A C21A H21C 108.6 . . ?
N2A C21A H21D 108.6 . . ?
C22A C21A H21D 108.6 . . ?
H21C C21A H21D 107.6 . . ?
N4A C22A C23A 120.8(4) . . ?
N4A C22A C21A 118.1(3) . . ?
C23A C22A C21A 121.1(4) . . ?
C24A C23A C22A 121.0(4) . . ?
C24A C23A H23B 119.5 . . ?
C22A C23A H23B 119.5 . . ?
C25A C24A C23A 119.0(4) . . ?
C25A C24A H24B 120.5 . . ?
C23A C24A H24B 120.5 . . ?
C24A C25A C26A 119.0(4) . . ?
C24A C25A H25B 120.5 . . ?
C26A C25A H25B 120.5 . . ?
N4A C26A C25A 121.4(4) . . ?
N4A C26A H26B 119.3 . . ?
C25A C26A H26B 119.3 . . ?
O2S Cl1 O3S 109.73(13) . . ?
O2S Cl1 O5S 110.24(13) . . ?
O3S Cl1 O5S 108.85(13) . . ?
O2S Cl1 O4S 110.04(12) . . ?
O3S Cl1 O4S 108.80(13) . . ?
O5S Cl1 O4S 109.15(12) . . ?
O6S Cl2 O7S 109.3 . . ?
O6S Cl2 O9S 110.2 . . ?
O7S Cl2 O9S 108.9 . . ?
O6S Cl2 O8S 110.4 . . ?
O7S Cl2 O8S 108.5 . . ?
O9S Cl2 O8S 109.4 . . ?
O6S' Cl2' O7S' 109.3 . . ?
O6S' Cl2' O9S' 110.3 . . ?
O7S' Cl2' O9S' 108.9 . . ?
O6S' Cl2' O8S' 110.3 . . ?
O7S' Cl2' O8S' 108.5 . . ?
O9S' Cl2' O8S' 109.4 . . ?
O10S Cl3 O11S 109.3 . . ?
O10S Cl3 O13S 110.2 . . ?
O11S Cl3 O13S 108.9 . . ?
O10S Cl3 O12S 110.4 . . ?
O11S Cl3 O12S 108.5 . . ?
O13S Cl3 O12S 109.4 . . ?
O10T Cl3T O11T 109.3 . . ?
O10T Cl3T O13T 110.2 . . ?
O11T Cl3T O13T 108.9 . . ?
O10T Cl3T O12T 110.3 . . ?
O11T Cl3T O12T 108.5 . . ?
O13T Cl3T O12T 109.4 . . ?
O14S Cl4 O14S 180.0(2) 2_656 . ?
O14S Cl4 O17S 67.89(19) 2_656 . ?
O14S Cl4 O17S 112.1 . . ?
O14S Cl4 O17S 112.1 2_656 2_656 ?
O14S Cl4 O17S 67.89(19) . 2_656 ?
O17S Cl4 O17S 180.0(2) . 2_656 ?
O14S Cl4 O15S 70.66(18) 2_656 . ?
O14S Cl4 O15S 109.3 . . ?
O17S Cl4 O15S 109.2 . . ?
O17S Cl4 O15S 70.75(18) 2_656 . ?
O14S Cl4 O15S 109.3 2_656 2_656 ?
O14S Cl4 O15S 70.66(18) . 2_656 ?
O17S Cl4 O15S 70.75(18) . 2_656 ?
O17S Cl4 O15S 109.2 2_656 2_656 ?
O15S Cl4 O15S 180.0(2) . 2_656 ?
O14S Cl4 O16S 70.55(18) 2_656 . ?
O14S Cl4 O16S 109.4 . . ?
O17S Cl4 O16S 109.3 . . ?
O17S Cl4 O16S 70.68(19) 2_656 . ?
O15S Cl4 O16S 107.2 . . ?
O15S Cl4 O16S 72.75(18) 2_656 . ?
O14S Cl4 O16S 109.5 2_656 2_656 ?
O14S Cl4 O16S 70.55(18) . 2_656 ?
O17S Cl4 O16S 70.68(19) . 2_656 ?
O17S Cl4 O16S 109.3 2_656 2_656 ?
O15S Cl4 O16S 72.75(18) . 2_656 ?
O15S Cl4 O16S 107.2 2_656 2_656 ?
O16S Cl4 O16S 180.0(3) . 2_656 ?
Cl4 O14S O17S 56.25(10) . 2_656 ?
Cl4 O14S O15S 55.33(9) . 2_656 ?
O17S O14S O15S 92.25(13) 2_656 2_656 ?
Cl4 O14S O16S 56.13(10) . 2_656 ?
O17S O14S O16S 92.91(13) 2_656 2_656 ?
O15S O14S O16S 89.72(14) 2_656 2_656 ?
Cl4 O15S O14S 54.02(9) . 2_656 ?
Cl4 O15S O17S 54.15(9) . 2_656 ?
O14S O15S O17S 90.77(12) 2_656 2_656 ?
Cl4 O15S O16S 54.34(9) . 2_656 ?
O14S O15S O16S 88.40(12) 2_656 2_656 ?
O17S O15S O16S 88.37(12) 2_656 2_656 ?
Cl4 O17S O14S 55.86(9) . 2_656 ?
Cl4 O17S O15S 55.09(9) . 2_656 ?
O14S O17S O15S 91.84(13) 2_656 2_656 ?
Cl4 O17S O16S 55.87(10) . 2_656 ?
O14S O17S O16S 92.51(13) 2_656 2_656 ?
O15S O17S O16S 89.31(14) 2_656 2_656 ?
Cl4 O16S O14S 53.33(9) . 2_656 ?
Cl4 O16S O17S 53.45(9) . 2_656 ?
O14S O16S O17S 89.81(12) 2_656 2_656 ?
Cl4 O16S O15S 52.91(9) . 2_656 ?
O14S O16S O15S 86.86(12) 2_656 2_656 ?
O17S O16S O15S 86.84(12) 2_656 2_656 ?

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
C14 C1 C2 C3 -0.9(4) . . . . ?
C1 C2 C3 O1 176.3(2) . . . . ?
C1 C2 C3 C12 -1.8(4) . . . . ?
C4 O1 C3 C2 21.4(3) . . . . ?
Zn1 O1 C3 C2 174.46(18) . . . . ?
C4 O1 C3 C12 -160.4(2) . . . . ?
Zn1 O1 C3 C12 -7.3(3) . . . . ?
C3 O1 C4 C5 -171.1(2) . . . . ?
Zn1 O1 C4 C5 34.2(2) . . . . ?
C15 N1 C5 C4 -75.8(3) . . . . ?
C6 N1 C5 C4 161.2(2) . . . . ?
Zn1 N1 C5 C4 44.0(3) . . . . ?
O1 C4 C5 N1 -51.1(3) . . . . ?
C5 N1 C6 C7 -175.6(2) . . . . ?
C15 N1 C6 C7 61.6(3) . . . . ?
Zn1 N1 C6 C7 -54.7(2) . . . . ?
C8 O2 C7 C6 166.5(2) . . . . ?
Zn1 O2 C7 C6 -2.4(3) . . . . ?
N1 C6 C7 O2 37.5(3) . . . . ?
C7 O2 C8 C9 179.2(2) . . . . ?
Zn1 O2 C8 C9 -12.1(3) . . . . ?
C21 N2 C9 C8 65.3(3) . . . . ?
C10 N2 C9 C8 -171.5(2) . . . . ?
Zn1 N2 C9 C8 -51.7(2) . . . . ?
O2 C8 C9 N2 41.2(3) . . . . ?
C21 N2 C10 C11 -72.0(3) . . . . ?
C9 N2 C10 C11 165.0(2) . . . . ?
Zn1 N2 C10 C11 47.0(2) . . . . ?
C12 O3 C11 C10 -166.01(19) . . . . ?
Zn1 O3 C11 C10 32.3(2) . . . . ?
N2 C10 C11 O3 -51.8(3) . . . . ?
C11 O3 C12 C13 18.3(3) . . . . ?
Zn1 O3 C12 C13 178.80(18) . . . . ?
C11 O3 C12 C3 -162.6(2) . . . . ?
Zn1 O3 C12 C3 -2.1(3) . . . . ?
C2 C3 C12 O3 -175.8(2) . . . . ?
O1 C3 C12 O3 5.9(3) . . . . ?
C2 C3 C12 C13 3.4(4) . . . . ?
O1 C3 C12 C13 -174.9(2) . . . . ?
O3 C12 C13 C14 176.9(2) . . . . ?
C3 C12 C13 C14 -2.2(4) . . . . ?
C2 C1 C14 C13 2.1(4) . . . . ?
C12 C13 C14 C1 -0.5(4) . . . . ?
C5 N1 C15 C16 92.8(2) . . . . ?
C6 N1 C15 C16 -144.9(2) . . . . ?
Zn1 N1 C15 C16 -29.6(2) . . . . ?
C20 N3 C16 C17 0.5(4) . . . . ?
Zn1 N3 C16 C17 173.87(19) . . . . ?
C20 N3 C16 C15 178.8(2) . . . . ?
Zn1 N3 C16 C15 -7.8(3) . . . . ?
N1 C15 C16 N3 26.3(3) . . . . ?
N1 C15 C16 C17 -155.3(2) . . . . ?
N3 C16 C17 C18 1.0(4) . . . . ?
C15 C16 C17 C18 -177.3(3) . . . . ?
C16 C17 C18 C19 -1.4(5) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C16 N3 C20 C19 -1.7(4) . . . . ?
Zn1 N3 C20 C19 -174.2(2) . . . . ?
C18 C19 C20 N3 1.3(4) . . . . ?
C10 N2 C21 C22 91.8(2) . . . . ?
C9 N2 C21 C22 -146.4(2) . . . . ?
Zn1 N2 C21 C22 -29.1(2) . . . . ?
C26 N4 C22 C23 -0.3(3) . . . . ?
Zn1 N4 C22 C23 169.7(2) . . . . ?
C26 N4 C22 C21 176.9(2) . . . . ?
Zn1 N4 C22 C21 -13.1(3) . . . . ?
N2 C21 C22 N4 29.7(3) . . . . ?
N2 C21 C22 C23 -153.0(2) . . . . ?
N4 C22 C23 C24 0.3(4) . . . . ?
C21 C22 C23 C24 -176.8(2) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C22 N4 C26 C25 -0.1(4) . . . . ?
Zn1 N4 C26 C25 -168.66(18) . . . . ?
C24 C25 C26 N4 0.5(4) . . . . ?
C14A C1A C2A C3A 0.8(7) . . . . ?
C4A O1A C3A C2A -25.0(4) . . . . ?
Zn1A O1A C3A C2A 165.3(2) . . . . ?
C4A O1A C3A C12A 159.3(3) . . . . ?
Zn1A O1A C3A C12A -10.3(3) . . . . ?
C1A C2A C3A O1A -175.3(3) . . . . ?
C1A C2A C3A C12A 0.1(5) . . . . ?
C3A O1A C4A C5A 154.7(2) . . . . ?
Zn1A O1A C4A C5A -34.9(3) . . . . ?
C6A N1A C5A C4A -157.9(3) . . . . ?
C15A N1A C5A C4A 78.9(3) . . . . ?
Zn1A N1A C5A C4A -38.3(4) . . . . ?
O1A C4A C5A N1A 48.3(4) . . . . ?
C5A N1A C6A C7A 174.6(3) . . . . ?
C15A N1A C6A C7A -62.8(3) . . . . ?
Zn1A N1A C6A C7A 52.0(3) . . . . ?
C8A O2A C7A C6A -175.8(3) . . . . ?
Zn1A O2A C7A C6A 7.2(3) . . . . ?
N1A C6A C7A O2A -38.8(4) . . . . ?
C7A O2A C8A C9A -168.5(3) . . . . ?
Zn1A O2A C8A C9A 8.5(4) . . . . ?
C10A N2A C9A C8A 175.3(3) . . . . ?
C21A N2A C9A C8A -61.6(4) . . . . ?
Zn1A N2A C9A C8A 54.8(4) . . . . ?
O2A C8A C9A N2A -40.6(4) . . . . ?
C9A N2A C10A C11A -165.8(3) . . . . ?
C21A N2A C10A C11A 71.2(3) . . . . ?
Zn1A N2A C10A C11A -46.8(3) . . . . ?
C12A O3A C11A C10A -176.6(3) . . . . ?
Zn1A O3A C11A C10A -30.7(3) . . . . ?
N2A C10A C11A O3A 51.7(4) . . . . ?
C11A O3A C12A C13A -18.2(4) . . . . ?
Zn1A O3A C12A C13A -162.3(2) . . . . ?
C11A O3A C12A C3A 163.1(3) . . . . ?
Zn1A O3A C12A C3A 19.0(3) . . . . ?
O1A C3A C12A O3A -6.0(3) . . . . ?
C2A C3A C12A O3A 178.1(3) . . . . ?
O1A C3A C12A C13A 175.2(2) . . . . ?
C2A C3A C12A C13A -0.7(4) . . . . ?
O3A C12A C13A C14A -178.3(3) . . . . ?
C3A C12A C13A C14A 0.3(5) . . . . ?
C2A C1A C14A C13A -1.2(7) . . . . ?
C12A C13A C14A C1A 0.6(6) . . . . ?
C5A N1A C15A C16A -91.9(3) . . . . ?
C6A N1A C15A C16A 144.2(3) . . . . ?
Zn1A N1A C15A C16A 29.0(3) . . . . ?
C20A N3A C16A C17A -2.8(4) . . . . ?
Zn1A N3A C16A C17A -174.8(2) . . . . ?
C20A N3A C16A C15A 179.7(3) . . . . ?
Zn1A N3A C16A C15A 7.7(3) . . . . ?
N1A C15A C16A N3A -26.2(4) . . . . ?
N1A C15A C16A C17A 156.3(3) . . . . ?
N3A C16A C17A C18A 2.6(5) . . . . ?
C15A C16A C17A C18A 180.0(3) . . . . ?
C16A C17A C18A C19A -2.1(6) . . . . ?
C17A C18A C19A C20A 2.0(6) . . . . ?
C16A N3A C20A C19A 2.7(4) . . . . ?
Zn1A N3A C20A C19A 173.4(2) . . . . ?
C18A C19A C20A N3A -2.3(6) . . . . ?
C9A N2A C21A C22A 138.9(3) . . . . ?
C10A N2A C21A C22A -97.6(3) . . . . ?
Zn1A N2A C21A C22A 22.2(3) . . . . ?
C26A N4A C22A C23A -0.3(4) . . . . ?
Zn1A N4A C22A C23A -175.7(2) . . . . ?
C26A N4A C22A C21A -178.4(3) . . . . ?
Zn1A N4A C22A C21A 6.3(3) . . . . ?
N2A C21A C22A N4A -20.2(4) . . . . ?
N2A C21A C22A C23A 161.8(3) . . . . ?
N4A C22A C23A C24A -0.4(5) . . . . ?
C21A C22A C23A C24A 177.6(4) . . . . ?
C22A C23A C24A C25A 0.0(6) . . . . ?
C23A C24A C25A C26A 1.0(6) . . . . ?
C22A N4A C26A C25A 1.4(4) . . . . ?
Zn1A N4A C26A C25A 176.2(2) . . . . ?
C24A C25A C26A N4A -1.8(5) . . . . ?
O17S Cl4 O14S O17S 180.00(19) . . . 2_656 ?
O15S Cl4 O14S O17S 58.69(19) . . . 2_656 ?
O15S Cl4 O14S O17S -121.31(12) 2_656 . . 2_656 ?
O16S Cl4 O14S O17S -58.52(19) . . . 2_656 ?
O16S Cl4 O14S O17S 121.48(12) 2_656 . . 2_656 ?
O17S Cl4 O14S O15S -58.69(19) . . . 2_656 ?
O17S Cl4 O14S O15S 121.31(12) 2_656 . . 2_656 ?
O15S Cl4 O14S O15S 180.00(19) . . . 2_656 ?
O16S Cl4 O14S O15S 62.79(19) . . . 2_656 ?
O16S Cl4 O14S O15S -117.21(11) 2_656 . . 2_656 ?
O17S Cl4 O14S O16S 58.52(19) . . . 2_656 ?
O17S Cl4 O14S O16S -121.48(12) 2_656 . . 2_656 ?
O15S Cl4 O14S O16S -62.79(19) . . . 2_656 ?
O15S Cl4 O14S O16S 117.21(11) 2_656 . . 2_656 ?
O16S Cl4 O14S O16S 180.00(19) . . . 2_656 ?
O14S Cl4 O15S O14S 180.0(2) . . . 2_656 ?
O17S Cl4 O15S O14S 57.0(2) . . . 2_656 ?
O17S Cl4 O15S O14S -123.03(11) 2_656 . . 2_656 ?
O16S Cl4 O15S O14S -61.4(2) . . . 2_656 ?
O16S Cl4 O15S O14S 118.59(10) 2_656 . . 2_656 ?
O14S Cl4 O15S O17S 123.03(11) 2_656 . . 2_656 ?
O14S Cl4 O15S O17S -57.0(2) . . . 2_656 ?
O17S Cl4 O15S O17S 180.0(2) . . . 2_656 ?
O16S Cl4 O15S O17S 61.6(2) . . . 2_656 ?
O16S Cl4 O15S O17S -118.38(10) 2_656 . . 2_656 ?
O14S Cl4 O15S O16S -118.59(10) 2_656 . . 2_656 ?
O14S Cl4 O15S O16S 61.41(19) . . . 2_656 ?
O17S Cl4 O15S O16S -61.62(19) . . . 2_656 ?
O17S Cl4 O15S O16S 118.38(10) 2_656 . . 2_656 ?
O16S Cl4 O15S O16S 180.00(19) . . . 2_656 ?
O14S Cl4 O17S O14S 180.00(19) . . . 2_656 ?
O15S Cl4 O17S O14S -58.63(19) . . . 2_656 ?
O15S Cl4 O17S O14S 121.37(12) 2_656 . . 2_656 ?
O16S Cl4 O17S O14S 58.44(19) . . . 2_656 ?
O16S Cl4 O17S O14S -121.56(12) 2_656 . . 2_656 ?
O14S Cl4 O17S O15S -121.37(12) 2_656 . . 2_656 ?
O14S Cl4 O17S O15S 58.63(19) . . . 2_656 ?
O15S Cl4 O17S O15S 180.00(19) . . . 2_656 ?
O16S Cl4 O17S O15S -62.92(19) . . . 2_656 ?
O16S Cl4 O17S O15S 117.08(11) 2_656 . . 2_656 ?
O14S Cl4 O17S O16S 121.56(12) 2_656 . . 2_656 ?
O14S Cl4 O17S O16S -58.45(19) . . . 2_656 ?
O15S Cl4 O17S O16S 62.92(19) . . . 2_656 ?
O15S Cl4 O17S O16S -117.08(11) 2_656 . . 2_656 ?
O16S Cl4 O17S O16S 180.00(19) . . . 2_656 ?
O14S Cl4 O16S O14S 180.0(2) . . . 2_656 ?
O17S Cl4 O16S O14S -56.9(2) . . . 2_656 ?
O17S Cl4 O16S O14S 123.15(11) 2_656 . . 2_656 ?
O15S Cl4 O16S O14S 61.5(2) . . . 2_656 ?
O15S Cl4 O16S O14S -118.52(11) 2_656 . . 2_656 ?
O14S Cl4 O16S O17S -123.15(11) 2_656 . . 2_656 ?
O14S Cl4 O16S O17S 56.85(19) . . . 2_656 ?
O17S Cl4 O16S O17S 180.00(19) . . . 2_656 ?
O15S Cl4 O16S O17S -61.67(19) . . . 2_656 ?
O15S Cl4 O16S O17S 118.33(10) 2_656 . . 2_656 ?
O14S Cl4 O16S O15S 118.52(11) 2_656 . . 2_656 ?
O14S Cl4 O16S O15S -61.48(19) . . . 2_656 ?
O17S Cl4 O16S O15S 61.67(19) . . . 2_656 ?
O17S Cl4 O16S O15S -118.33(10) 2_656 . . 2_656 ?
O15S Cl4 O16S O15S 180.00(19) . . . 2_656 ?

_refine_diff_density_max         0.829
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.077





# start Validation Reply Form
_vrf_PLAT230_zn_sq               
;
PROBLEM: Hirshfeld Test Diff for    C18A     --C19A     .        7.8 s.u.  
RESPONSE: Due to the heavy disorder of anions / solvent molecules it was not 
reasonable to introduce the minor disorder for cations.
;
_vrf_PLAT306_zn_sq               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1Z Check 
RESPONSE: The hydrogen atoms of the solvate water molecule were not located due
to the heavy disorder of anions and other solvate molecules.
;
_vrf_PLAT041_zn_sq               
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ 
RESPONSE: The hydrogen atoms of the solvate water molecule were not located.  
A half of the perchlorate anion and a solvent molecule disordered about the
inversion center were modeled using the SQUEEZE method.
;

# end Validation Reply Form
####################################################################### 
# 
# 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_ni_sq
_database_code_depnum_ccdc_archive 'CCDC 1936927'
loop_
_audit_author_name
_audit_author_address
'Valentina Karnoukhova'
;A N Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C26 H32 N4 O3 Ni, 2(Cl O4), 0.5(H2 O) [+ solvent]'
_chemical_formula_sum            'C26 H33 Cl2 N4 O11.50 Ni [+ solvent]'
_chemical_formula_weight         715.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1560(7)
_cell_length_b                   17.4085(13)
_cell_length_c                   18.2020(13)
_cell_angle_alpha                82.7401(16)
_cell_angle_beta                 78.9066(15)
_cell_angle_gamma                74.8291(15)
_cell_volume                     3038.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5708
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      23.74

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             1484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.882
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40638
_diffrn_reflns_av_unetI/netI     0.1266
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.107
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        30.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17708
_reflns_number_gt                8279
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17708
_refine_ls_number_parameters     846
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000

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
Ni1 Ni 0.98456(4) 0.18615(2) 0.29851(2) 0.02939(11) Uani 1 1 d . . . . .
O1 O 1.1383(2) 0.25543(13) 0.21193(12) 0.0400(6) Uani 1 1 d . . . . .
O2 O 0.9556(2) 0.11299(13) 0.39419(12) 0.0400(6) Uani 1 1 d . . . . .
O3 O 0.8891(2) 0.26672(13) 0.19449(12) 0.0403(6) Uani 1 1 d . . . . .
N1 N 1.1665(2) 0.17256(17) 0.34804(14) 0.0376(7) Uani 1 1 d . . . . .
N2 N 0.7873(2) 0.16022(15) 0.29659(14) 0.0333(6) Uani 1 1 d . . . . .
N3 N 0.9318(3) 0.29393(16) 0.34937(15) 0.0348(7) Uani 1 1 d . . . . .
N4 N 1.0491(3) 0.10172(15) 0.21759(14) 0.0322(6) Uani 1 1 d . . . . .
C1 C 1.1196(5) 0.4016(2) 0.0479(2) 0.0558(11) Uani 1 1 d . . . . .
H1A H 1.172689 0.433965 0.015939 0.067 Uiso 1 1 calc R U . . .
C2 C 1.1734(4) 0.3541(2) 0.10719(19) 0.0449(9) Uani 1 1 d . . . . .
H2A H 1.263015 0.353359 0.115848 0.054 Uiso 1 1 calc R U . . .
C3 C 1.0949(3) 0.30762(19) 0.15370(18) 0.0370(8) Uani 1 1 d . . . . .
C4 C 1.2510(3) 0.2641(2) 0.2435(2) 0.0515(10) Uani 1 1 d . . . . .
H4A H 1.223529 0.312421 0.271621 0.062 Uiso 1 1 calc R U . . .
H4B H 1.330594 0.268482 0.203531 0.062 Uiso 1 1 calc R U . . .
C5 C 1.2882(3) 0.1903(2) 0.29533(19) 0.0510(10) Uani 1 1 d . . . . .
H5A H 1.332660 0.144153 0.264947 0.061 Uiso 1 1 calc R U . . .
H5B H 1.356344 0.197061 0.324699 0.061 Uiso 1 1 calc R U . . .
C6 C 1.1984(3) 0.0876(2) 0.37753(19) 0.0462(9) Uani 1 1 d . . . . .
H6A H 1.274618 0.077206 0.406959 0.055 Uiso 1 1 calc R U . . .
H6B H 1.229218 0.053051 0.335152 0.055 Uiso 1 1 calc R U . . .
C7 C 1.0726(3) 0.0678(2) 0.42665(19) 0.0459(9) Uani 1 1 d . . . . .
H7A H 1.078403 0.009907 0.428406 0.055 Uiso 1 1 calc R U . . .
H7B H 1.064986 0.082236 0.478437 0.055 Uiso 1 1 calc R U . . .
C8 C 0.8251(3) 0.0956(2) 0.4217(2) 0.0478(9) Uani 1 1 d . . . . .
H8A H 0.797208 0.103682 0.475889 0.057 Uiso 1 1 calc R U . . .
H8B H 0.829158 0.039500 0.414520 0.057 Uiso 1 1 calc R U . . .
C9 C 0.7239(3) 0.1522(2) 0.37716(18) 0.0411(9) Uani 1 1 d . . . . .
H9A H 0.639947 0.132012 0.381760 0.049 Uiso 1 1 calc R U . . .
H9B H 0.696113 0.205201 0.397638 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6922(3) 0.22356(19) 0.25612(18) 0.0377(8) Uani 1 1 d . . . . .
H10A H 0.653755 0.269628 0.287129 0.045 Uiso 1 1 calc R U . . .
H10B H 0.614224 0.202906 0.248496 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7648(3) 0.2509(2) 0.18112(19) 0.0418(9) Uani 1 1 d . . . . .
H11A H 0.786673 0.208928 0.145657 0.050 Uiso 1 1 calc R U . . .
H11B H 0.705553 0.299860 0.159514 0.050 Uiso 1 1 calc R U . . .
C12 C 0.9601(3) 0.31118(18) 0.14196(18) 0.0360(8) Uani 1 1 d . . . . .
C13 C 0.9083(4) 0.35784(19) 0.08168(18) 0.0462(9) Uani 1 1 d . . . . .
H13A H 0.818618 0.359320 0.072599 0.055 Uiso 1 1 calc R U . . .
C14 C 0.9909(5) 0.4026(2) 0.0346(2) 0.0558(11) Uani 1 1 d . . . . .
H14A H 0.957334 0.434424 -0.007493 0.067 Uiso 1 1 calc R U . . .
C15 C 1.1271(3) 0.2259(2) 0.41031(19) 0.0440(9) Uani 1 1 d . . . . .
H15A H 1.210152 0.241152 0.418494 0.053 Uiso 1 1 calc R U . . .
H15B H 1.091856 0.196600 0.457033 0.053 Uiso 1 1 calc R U . . .
C16 C 1.0183(3) 0.3001(2) 0.39413(19) 0.0399(9) Uani 1 1 d . . . . .
C17 C 1.0073(4) 0.3714(2) 0.4252(2) 0.0545(11) Uani 1 1 d . . . . .
H17A H 1.070168 0.374294 0.456643 0.065 Uiso 1 1 calc R U . . .
C18 C 0.9048(4) 0.4372(3) 0.4097(3) 0.0650(12) Uani 1 1 d . . . . .
H18A H 0.894850 0.485962 0.430881 0.078 Uiso 1 1 calc R U . . .
C19 C 0.8166(4) 0.4315(2) 0.3631(2) 0.0596(11) Uani 1 1 d . . . . .
H19A H 0.745379 0.476402 0.351269 0.072 Uiso 1 1 calc R U . . .
C20 C 0.8332(3) 0.3596(2) 0.3337(2) 0.0441(9) Uani 1 1 d . . . . .
H20A H 0.772618 0.356284 0.301075 0.053 Uiso 1 1 calc R U . . .
C21 C 0.8185(3) 0.0833(2) 0.26180(19) 0.0406(9) Uani 1 1 d . . . . .
H21A H 0.740518 0.082515 0.236843 0.049 Uiso 1 1 calc R U . . .
H21B H 0.826375 0.039007 0.301829 0.049 Uiso 1 1 calc R U . . .
C22 C 0.9488(3) 0.06959(19) 0.20564(19) 0.0365(8) Uani 1 1 d . . . . .
C23 C 0.9672(4) 0.0243(2) 0.1456(2) 0.0488(10) Uani 1 1 d . . . . .
H23A H 0.894860 0.002143 0.138465 0.059 Uiso 1 1 calc R U . . .
C24 C 1.0905(4) 0.0113(2) 0.0961(2) 0.0540(10) Uani 1 1 d . . . . .
H24A H 1.104119 -0.019430 0.054521 0.065 Uiso 1 1 calc R U . . .
C25 C 1.1934(4) 0.0439(2) 0.1083(2) 0.0463(9) Uani 1 1 d . . . . .
H25A H 1.279909 0.035571 0.075580 0.056 Uiso 1 1 calc R U . . .
C26 C 1.1687(3) 0.08851(19) 0.16868(18) 0.0367(8) Uani 1 1 d . . . . .
H26A H 1.239830 0.111328 0.176350 0.044 Uiso 1 1 calc R U . . .
Ni1A Ni 0.63070(4) 0.75165(2) 0.23864(2) 0.03274(12) Uani 1 1 d . . . . .
O1A O 0.8014(2) 0.69191(14) 0.31256(12) 0.0414(6) Uani 1 1 d . . . . .
O2A O 0.4811(2) 0.84857(14) 0.20734(15) 0.0534(7) Uani 1 1 d . . . . .
O3A O 0.7667(2) 0.61124(13) 0.21480(12) 0.0416(6) Uani 1 1 d . . . . .
N1A N 0.6011(3) 0.82957(19) 0.32491(19) 0.0547(9) Uani 1 1 d . . . . .
N2A N 0.5773(3) 0.72001(19) 0.13765(16) 0.0514(8) Uani 1 1 d . . . . .
N3A N 0.5079(3) 0.69601(16) 0.31967(16) 0.0371(7) Uani 1 1 d . . . . .
N4A N 0.7926(3) 0.78183(16) 0.16175(16) 0.0436(7) Uani 1 1 d . . . . .
C1A C 1.1435(5) 0.5512(3) 0.2874(3) 0.107(2) Uani 1 1 d . . . . .
H1AA H 1.229278 0.538420 0.305218 0.129 Uiso 1 1 calc R U . . .
C2A C 1.0353(4) 0.6116(2) 0.3180(2) 0.0674(13) Uani 1 1 d . . . . .
H2AA H 1.046878 0.639949 0.356702 0.081 Uiso 1 1 calc R U . . .
C3A C 0.9113(3) 0.63019(19) 0.29195(18) 0.0368(8) Uani 1 1 d . . . . .
C4A C 0.7795(4) 0.7291(3) 0.3815(2) 0.0661(13) Uani 1 1 d . . . . .
H4AA H 0.868736 0.722271 0.398916 0.079 Uiso 1 1 calc R U . . .
H4AB H 0.717957 0.704489 0.421018 0.079 Uiso 1 1 calc R U . . .
C5A C 0.7155(4) 0.8144(3) 0.3666(2) 0.0704(14) Uani 1 1 d . . . . .
H5AA H 0.681310 0.838900 0.415037 0.084 Uiso 1 1 calc R U . . .
H5AB H 0.786992 0.840788 0.337800 0.084 Uiso 1 1 calc R U . . .
C6A C 0.5740(5) 0.9100(3) 0.2872(3) 0.0828(16) Uani 1 1 d . . . . .
H6AA H 0.660562 0.918898 0.255730 0.099 Uiso 1 1 calc R U . . .
H6AB H 0.543270 0.949619 0.325287 0.099 Uiso 1 1 calc R U . . .
C7A C 0.4623(4) 0.9223(2) 0.2375(3) 0.0701(14) Uani 1 1 d . . . . .
H7AA H 0.368839 0.937877 0.267794 0.084 Uiso 1 1 calc R U . . .
H7AB H 0.472928 0.964677 0.196762 0.084 Uiso 1 1 calc R U . . .
C8A C 0.3948(4) 0.8445(3) 0.1568(2) 0.0734(14) Uani 1 1 d . . . . .
H8AA H 0.415173 0.876844 0.109164 0.088 Uiso 1 1 calc R U . . .
H8AB H 0.296144 0.864016 0.178687 0.088 Uiso 1 1 calc R U . . .
C9A C 0.4278(4) 0.7556(3) 0.1434(2) 0.0719(14) Uani 1 1 d . . . . .
H9AA H 0.377133 0.727253 0.185479 0.086 Uiso 1 1 calc R U . . .
H9AB H 0.396869 0.749691 0.096541 0.086 Uiso 1 1 calc R U . . .
C10A C 0.6108(4) 0.6336(2) 0.1287(2) 0.0594(12) Uani 1 1 d . . . . .
H10C H 0.602705 0.625622 0.077041 0.071 Uiso 1 1 calc R U . . .
H10D H 0.542677 0.609503 0.163967 0.071 Uiso 1 1 calc R U . . .
C11A C 0.7531(4) 0.5917(2) 0.1430(2) 0.0577(11) Uani 1 1 d . . . . .
H11C H 0.767307 0.533297 0.142764 0.069 Uiso 1 1 calc R U . . .
H11D H 0.823190 0.609246 0.103387 0.069 Uiso 1 1 calc R U . . .
C12A C 0.8957(3) 0.58740(19) 0.23568(18) 0.0355(8) Uani 1 1 d . . . . .
C13A C 1.0025(4) 0.5274(2) 0.2060(2) 0.0610(12) Uani 1 1 d . . . . .
H13B H 0.990843 0.498034 0.168148 0.073 Uiso 1 1 calc R U . . .
C14A C 1.1274(5) 0.5101(3) 0.2319(3) 0.104(2) Uani 1 1 d . . . . .
H14B H 1.202412 0.469397 0.210874 0.125 Uiso 1 1 calc R U . . .
C15A C 0.4726(4) 0.8191(2) 0.3788(2) 0.0589(11) Uani 1 1 d . . . . .
H15C H 0.479661 0.829964 0.429771 0.071 Uiso 1 1 calc R U . . .
H15D H 0.390713 0.858071 0.363163 0.071 Uiso 1 1 calc R U . . .
C16A C 0.4539(4) 0.7365(3) 0.3808(2) 0.0512(10) Uani 1 1 d . . . . .
C17A C 0.3787(4) 0.7038(4) 0.4440(2) 0.0800(15) Uani 1 1 d . . . . .
H17B H 0.337912 0.733829 0.486241 0.096 Uiso 1 1 calc R U . . .
C18A C 0.3648(6) 0.6267(4) 0.4439(3) 0.102(2) Uani 1 1 d . . . . .
H18B H 0.315699 0.603041 0.486688 0.123 Uiso 1 1 calc R U . . .
C19A C 0.4196(5) 0.5866(3) 0.3848(3) 0.0754(14) Uani 1 1 d . . . . .
H19B H 0.409050 0.534054 0.384113 0.090 Uiso 1 1 calc R U . . .
C20A C 0.4933(4) 0.6214(2) 0.3227(2) 0.0576(11) Uani 1 1 d . . . . .
H20B H 0.535034 0.590836 0.280869 0.069 Uiso 1 1 calc R U . . .
C21A C 0.6553(4) 0.7606(3) 0.0725(2) 0.0722(14) Uani 1 1 d . . . . .
H21C H 0.593129 0.811472 0.056484 0.087 Uiso 1 1 calc R U . . .
H21D H 0.681884 0.726392 0.029912 0.087 Uiso 1 1 calc R U . . .
C22A C 0.7855(4) 0.7783(2) 0.0896(2) 0.0561(11) Uani 1 1 d . . . . .
C23A C 0.8870(6) 0.7914(3) 0.0322(3) 0.0815(16) Uani 1 1 d . . . . .
H23B H 0.877966 0.789561 -0.018512 0.098 Uiso 1 1 calc R U . . .
C24A C 1.0031(6) 0.8075(3) 0.0491(3) 0.095(2) Uani 1 1 d . . . . .
H24B H 1.075565 0.816125 0.009837 0.114 Uiso 1 1 calc R U . . .
C25A C 1.0145(5) 0.8111(3) 0.1219(3) 0.0791(15) Uani 1 1 d . . . . .
H25B H 1.093570 0.822536 0.134416 0.095 Uiso 1 1 calc R U . . .
C26A C 0.9057(4) 0.7972(2) 0.1773(3) 0.0613(11) Uani 1 1 d . . . . .
H26B H 0.912563 0.798820 0.228341 0.074 Uiso 1 1 calc R U . . .
Cl1 Cl 0.40082(8) 0.35693(5) 0.41158(5) 0.0419(2) Uani 1 1 d . . . . .
O2S O 0.3094(3) 0.40963(15) 0.46333(16) 0.0658(8) Uani 1 1 d . . . . .
O3S O 0.3477(3) 0.36770(15) 0.34260(14) 0.0604(7) Uani 1 1 d . . . . .
O4S O 0.5353(2) 0.37384(15) 0.39586(14) 0.0570(7) Uani 1 1 d . . . . .
O5S O 0.4129(2) 0.27547(14) 0.44234(14) 0.0523(7) Uani 1 1 d . . . . .
Cl2 Cl 0.59802(19) 0.08321(11) 0.08299(10) 0.0414(5) Uani 0.648(4) 1 d G . P A
1
O6S O 0.5486(7) 0.1159(3) 0.15391(16) 0.109(3) Uani 0.648(4) 1 d G . P A 1
O7S O 0.4840(5) 0.0908(2) 0.0459(4) 0.120(4) Uani 0.648(4) 1 d G . P A 1
O8S O 0.6920(4) 0.1253(2) 0.0374(3) 0.089(3) Uani 0.648(4) 1 d G . P A 1
O9S O 0.6675(3) 0.00024(12) 0.0921(2) 0.0734(15) Uani 0.648(4) 1 d G . P A 1
Cl2' Cl 0.5758(4) 0.1297(2) 0.0814(2) 0.0540(12) Uani 0.352(4) 1 d G . P A 2
O6S' O 0.4968(8) 0.2102(3) 0.0830(5) 0.189(7) Uani 0.352(4) 1 d G . P A 2
O7S' O 0.5274(10) 0.0890(4) 0.0329(5) 0.062(3) Uani 0.352(4) 1 d G . P A 2
O8S' O 0.7193(5) 0.1261(5) 0.0535(7) 0.071(4) Uani 0.352(4) 1 d G . P A 2
O9S' O 0.5618(12) 0.0906(6) 0.1552(3) 0.105(6) Uani 0.352(4) 1 d G . P A 2
Cl3 Cl 0.0808(2) 0.85023(18) 0.34749(13) 0.0420(8) Uani 0.633(6) 1 d G . P B 1
O10S O 0.1678(4) 0.8923(3) 0.3686(3) 0.137(4) Uani 0.633(6) 1 d G . P B 1
O11S O 0.0256(5) 0.8066(3) 0.4118(2) 0.123(3) Uani 0.633(6) 1 d G . P B 1
O12S O -0.0320(4) 0.9049(2) 0.3179(3) 0.103(3) Uani 0.633(6) 1 d G . P B 1
O13S O 0.1583(5) 0.7954(3) 0.2920(2) 0.112(2) Uani 0.633(6) 1 d G . P B 1
Cl3T Cl 0.0734(4) 0.8681(3) 0.3520(2) 0.0499(16) Uani 0.367(6) 1 d G . P B 2
O10T O 0.1343(8) 0.8332(5) 0.4155(4) 0.116(4) Uani 0.367(6) 1 d G U P B 2
O11T O 0.0776(7) 0.8070(4) 0.3055(4) 0.080(3) Uani 0.367(6) 1 d G U P B 2
O12T O -0.0687(4) 0.9099(4) 0.3750(4) 0.057(3) Uani 0.367(6) 1 d G U P B 2
O13T O 0.1483(8) 0.9225(4) 0.3097(4) 0.092(4) Uani 0.367(6) 1 d G U P B 2
Cl4 Cl 0.500000 0.000000 0.500000 0.0293(2) Uani 1 2 d GS . P . .
O14S O 0.4556(3) 0.08260(3) 0.48229(15) 0.0381(11) Uani 0.5 1 d G . P . .
O15S O 0.4180(2) -0.04050(15) 0.47095(15) 0.0375(11) Uani 0.5 1 d G . P . .
O17S O 0.64173(8) -0.03110(16) 0.47043(15) 0.0514(13) Uani 0.5 1 d G . P . .
O16S O 0.4774(3) -0.01571(17) 0.58128(2) 0.0436(12) Uani 0.5 1 d G . P . .
O1Z O 0.4321(3) 0.55311(18) 0.77077(19) 0.0971(11) 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
Ni1 O2 2.045(2) . ?
Ni1 N3 2.094(3) . ?
Ni1 N4 2.105(3) . ?
Ni1 N1 2.154(2) . ?
Ni1 N2 2.174(2) . ?
O1 C3 1.368(4) . ?
O1 C4 1.424(4) . ?
O2 C8 1.420(4) . ?
O2 C7 1.429(3) . ?
O3 C12 1.368(4) . ?
O3 C11 1.430(4) . ?
N1 C6 1.482(4) . ?
N1 C5 1.487(4) . ?
N1 C15 1.484(4) . ?
N2 C10 1.484(4) . ?
N2 C21 1.486(4) . ?
N2 C9 1.489(4) . ?
N3 C16 1.339(4) . ?
N3 C20 1.349(4) . ?
N4 C22 1.346(4) . ?
N4 C26 1.345(4) . ?
C1 C14 1.370(5) . ?
C1 C2 1.383(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.382(4) . ?
C2 H2A 0.9500 . ?
C3 C12 1.411(4) . ?
C4 C5 1.504(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.505(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.508(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.505(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.383(4) . ?
C13 C14 1.394(5) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.502(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.398(5) . ?
C17 C18 1.372(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.375(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.380(5) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.492(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.383(5) . ?
C23 C24 1.378(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.376(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.371(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
Ni1A O2A 2.056(2) . ?
Ni1A N3A 2.057(3) . ?
Ni1A N4A 2.079(3) . ?
Ni1A N1A 2.131(3) . ?
Ni1A N2A 2.185(3) . ?
Ni1A O1A 2.344(2) . ?
O1A C3A 1.362(4) . ?
O1A C4A 1.438(4) . ?
O2A C8A 1.407(4) . ?
O2A C7A 1.412(4) . ?
O3A C12A 1.379(4) . ?
O3A C11A 1.431(4) . ?
N1A C5A 1.456(5) . ?
N1A C6A 1.461(5) . ?
N1A C15A 1.512(4) . ?
N2A C9A 1.471(4) . ?
N2A C10A 1.475(4) . ?
N2A C21A 1.502(5) . ?
N3A C20A 1.339(4) . ?
N3A C16A 1.340(4) . ?
N4A C26A 1.333(4) . ?
N4A C22A 1.340(4) . ?
C1A C14A 1.368(6) . ?
C1A C2A 1.390(6) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.376(4) . ?
C2A H2AA 0.9500 . ?
C3A C12A 1.395(4) . ?
C4A C5A 1.471(6) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.539(6) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C9A 1.535(6) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.494(5) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A C13A 1.373(4) . ?
C13A C14A 1.383(5) . ?
C13A H13B 0.9500 . ?
C14A H14B 0.9500 . ?
C15A C16A 1.493(5) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A C17A 1.399(5) . ?
C17A C18A 1.385(7) . ?
C17A H17B 0.9500 . ?
C18A C19A 1.308(7) . ?
C18A H18B 0.9500 . ?
C19A C20A 1.393(5) . ?
C19A H19B 0.9500 . ?
C20A H20B 0.9500 . ?
C21A C22A 1.527(6) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A C23A 1.362(5) . ?
C23A C24A 1.377(7) . ?
C23A H23B 0.9500 . ?
C24A C25A 1.362(7) . ?
C24A H24B 0.9500 . ?
C25A C26A 1.394(5) . ?
C25A H25B 0.9500 . ?
C26A H26B 0.9500 . ?
Cl1 O2S 1.424(2) . ?
Cl1 O3S 1.432(2) . ?
Cl1 O5S 1.440(2) . ?
Cl1 O4S 1.439(2) . ?
Cl2 O7S 1.4190 . ?
Cl2 O6S 1.4244 . ?
Cl2 O8S 1.4296 . ?
Cl2 O9S 1.4360 . ?
Cl2' O6S' 1.4219 . ?
Cl2' O7S' 1.4245 . ?
Cl2' O9S' 1.4272 . ?
Cl2' O8S' 1.4356 . ?
Cl3 O10S 1.4149 . ?
Cl3 O11S 1.4160 . ?
Cl3 O12S 1.4312 . ?
Cl3 O13S 1.4471 . ?
Cl3T O10T 1.4101 . ?
Cl3T O13T 1.4273 . ?
Cl3T O11T 1.4281 . ?
Cl3T O12T 1.4431 . ?
Cl4 O14S 1.4051 . ?
Cl4 O14S 1.4051 2_656 ?
Cl4 O17S 1.4221 . ?
Cl4 O17S 1.4221 2_656 ?
Cl4 O15S 1.4284 2_656 ?
Cl4 O15S 1.4284 . ?
Cl4 O16S 1.4547 2_656 ?
Cl4 O16S 1.4547 . ?
O14S O17S 1.569(5) 2_656 ?
O14S O15S 1.637(5) 2_656 ?
O14S O16S 1.668(5) 2_656 ?
O15S O17S 1.659(5) 2_656 ?
O15S O16S 1.706(5) 2_656 ?
O17S O16S 1.656(5) 2_656 ?

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
O2 Ni1 N3 97.42(10) . . ?
O2 Ni1 N4 100.38(9) . . ?
N3 Ni1 N4 162.19(10) . . ?
O2 Ni1 N1 75.51(9) . . ?
N3 Ni1 N1 80.26(10) . . ?
N4 Ni1 N1 103.44(10) . . ?
O2 Ni1 N2 76.43(9) . . ?
N3 Ni1 N2 104.51(10) . . ?
N4 Ni1 N2 80.58(10) . . ?
N1 Ni1 N2 151.92(10) . . ?
C3 O1 C4 119.5(3) . . ?
C8 O2 C7 118.5(2) . . ?
C8 O2 Ni1 120.95(18) . . ?
C7 O2 Ni1 119.61(19) . . ?
C12 O3 C11 120.4(2) . . ?
C6 N1 C5 110.0(3) . . ?
C6 N1 C15 110.8(3) . . ?
C5 N1 C15 109.9(3) . . ?
C6 N1 Ni1 103.79(19) . . ?
C5 N1 Ni1 115.04(19) . . ?
C15 N1 Ni1 107.15(18) . . ?
C10 N2 C21 110.6(2) . . ?
C10 N2 C9 109.2(2) . . ?
C21 N2 C9 111.2(2) . . ?
C10 N2 Ni1 114.27(18) . . ?
C21 N2 Ni1 106.89(17) . . ?
C9 N2 Ni1 104.42(18) . . ?
C16 N3 C20 117.9(3) . . ?
C16 N3 Ni1 114.8(2) . . ?
C20 N3 Ni1 126.6(2) . . ?
C22 N4 C26 117.6(3) . . ?
C22 N4 Ni1 114.5(2) . . ?
C26 N4 Ni1 126.6(2) . . ?
C14 C1 C2 121.0(4) . . ?
C14 C1 H1A 119.5 . . ?
C2 C1 H1A 119.5 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
O1 C3 C2 124.9(3) . . ?
O1 C3 C12 115.1(3) . . ?
C2 C3 C12 120.0(3) . . ?
O1 C4 C5 105.9(3) . . ?
O1 C4 H4A 110.6 . . ?
C5 C4 H4A 110.6 . . ?
O1 C4 H4B 110.6 . . ?
C5 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
N1 C5 C4 113.0(3) . . ?
N1 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N1 C6 C7 110.3(3) . . ?
N1 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
O2 C7 C6 106.7(2) . . ?
O2 C7 H7A 110.4 . . ?
C6 C7 H7A 110.4 . . ?
O2 C7 H7B 110.4 . . ?
C6 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
O2 C8 C9 106.2(3) . . ?
O2 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
O2 C8 H8B 110.5 . . ?
C9 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
N2 C9 C8 110.5(3) . . ?
N2 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 C11 111.7(2) . . ?
N2 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
O3 C11 C10 106.5(2) . . ?
O3 C11 H11A 110.4 . . ?
C10 C11 H11A 110.4 . . ?
O3 C11 H11B 110.4 . . ?
C10 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
O3 C12 C13 125.0(3) . . ?
O3 C12 C3 114.7(3) . . ?
C13 C12 C3 120.3(3) . . ?
C12 C13 C14 118.5(4) . . ?
C12 C13 H13A 120.8 . . ?
C14 C13 H13A 120.8 . . ?
C1 C14 C13 121.1(4) . . ?
C1 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
N1 C15 C16 112.0(3) . . ?
N1 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N3 C16 C17 122.0(3) . . ?
N3 C16 C15 116.6(3) . . ?
C17 C16 C15 121.4(3) . . ?
C18 C17 C16 119.3(4) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C17 C18 C19 119.0(4) . . ?
C17 C18 H18A 120.5 . . ?
C19 C18 H18A 120.5 . . ?
C18 C19 C20 119.1(4) . . ?
C18 C19 H19A 120.5 . . ?
C20 C19 H19A 120.5 . . ?
N3 C20 C19 122.7(3) . . ?
N3 C20 H20A 118.6 . . ?
C19 C20 H20A 118.6 . . ?
N2 C21 C22 113.2(3) . . ?
N2 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N2 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.8 . . ?
N4 C22 C23 121.6(3) . . ?
N4 C22 C21 116.5(3) . . ?
C23 C22 C21 121.8(3) . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 118.5(4) . . ?
C25 C24 H24A 120.7 . . ?
C23 C24 H24A 120.7 . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 H25A 120.6 . . ?
C24 C25 H25A 120.6 . . ?
N4 C26 C25 123.5(3) . . ?
N4 C26 H26A 118.2 . . ?
C25 C26 H26A 118.2 . . ?
O2A Ni1A N3A 98.90(10) . . ?
O2A Ni1A N4A 95.44(10) . . ?
N3A Ni1A N4A 165.55(11) . . ?
O2A Ni1A N1A 76.95(12) . . ?
N3A Ni1A N1A 82.02(12) . . ?
N4A Ni1A N1A 102.97(12) . . ?
O2A Ni1A N2A 74.95(11) . . ?
N3A Ni1A N2A 99.91(12) . . ?
N4A Ni1A N2A 82.16(12) . . ?
N1A Ni1A N2A 151.80(12) . . ?
O2A Ni1A O1A 150.54(9) . . ?
N3A Ni1A O1A 83.57(9) . . ?
N4A Ni1A O1A 84.77(10) . . ?
N1A Ni1A O1A 74.34(10) . . ?
N2A Ni1A O1A 133.85(9) . . ?
C3A O1A C4A 123.4(3) . . ?
C3A O1A Ni1A 124.05(18) . . ?
C4A O1A Ni1A 112.5(2) . . ?
C8A O2A C7A 118.0(3) . . ?
C8A O2A Ni1A 122.4(2) . . ?
C7A O2A Ni1A 119.5(2) . . ?
C12A O3A C11A 118.0(3) . . ?
C5A N1A C6A 112.2(3) . . ?
C5A N1A C15A 108.8(3) . . ?
C6A N1A C15A 109.2(3) . . ?
C5A N1A Ni1A 114.8(2) . . ?
C6A N1A Ni1A 105.1(3) . . ?
C15A N1A Ni1A 106.5(2) . . ?
C9A N2A C10A 111.4(3) . . ?
C9A N2A C21A 110.2(3) . . ?
C10A N2A C21A 109.5(3) . . ?
C9A N2A Ni1A 104.3(2) . . ?
C10A N2A Ni1A 115.0(2) . . ?
C21A N2A Ni1A 106.1(2) . . ?
C20A N3A C16A 117.6(3) . . ?
C20A N3A Ni1A 127.6(3) . . ?
C16A N3A Ni1A 114.0(2) . . ?
C26A N4A C22A 117.9(3) . . ?
C26A N4A Ni1A 126.8(3) . . ?
C22A N4A Ni1A 115.0(3) . . ?
C14A C1A C2A 120.5(4) . . ?
C14A C1A H1AA 119.8 . . ?
C2A C1A H1AA 119.8 . . ?
C3A C2A C1A 119.6(4) . . ?
C3A C2A H2AA 120.2 . . ?
C1A C2A H2AA 120.2 . . ?
O1A C3A C2A 125.5(3) . . ?
O1A C3A C12A 114.9(3) . . ?
C2A C3A C12A 119.4(3) . . ?
O1A C4A C5A 107.5(3) . . ?
O1A C4A H4AA 110.2 . . ?
C5A C4A H4AA 110.2 . . ?
O1A C4A H4AB 110.2 . . ?
C5A C4A H4AB 110.2 . . ?
H4AA C4A H4AB 108.5 . . ?
N1A C5A C4A 113.7(3) . . ?
N1A C5A H5AA 108.8 . . ?
C4A C5A H5AA 108.8 . . ?
N1A C5A H5AB 108.8 . . ?
C4A C5A H5AB 108.8 . . ?
H5AA C5A H5AB 107.7 . . ?
N1A C6A C7A 111.4(3) . . ?
N1A C6A H6AA 109.3 . . ?
C7A C6A H6AA 109.3 . . ?
N1A C6A H6AB 109.3 . . ?
C7A C6A H6AB 109.3 . . ?
H6AA C6A H6AB 108.0 . . ?
O2A C7A C6A 106.5(3) . . ?
O2A C7A H7AA 110.4 . . ?
C6A C7A H7AA 110.4 . . ?
O2A C7A H7AB 110.4 . . ?
C6A C7A H7AB 110.4 . . ?
H7AA C7A H7AB 108.6 . . ?
O2A C8A C9A 104.8(3) . . ?
O2A C8A H8AA 110.8 . . ?
C9A C8A H8AA 110.8 . . ?
O2A C8A H8AB 110.8 . . ?
C9A C8A H8AB 110.8 . . ?
H8AA C8A H8AB 108.9 . . ?
N2A C9A C8A 110.4(3) . . ?
N2A C9A H9AA 109.6 . . ?
C8A C9A H9AA 109.6 . . ?
N2A C9A H9AB 109.6 . . ?
C8A C9A H9AB 109.6 . . ?
H9AA C9A H9AB 108.1 . . ?
N2A C10A C11A 112.7(3) . . ?
N2A C10A H10C 109.1 . . ?
C11A C10A H10C 109.1 . . ?
N2A C10A H10D 109.1 . . ?
C11A C10A H10D 109.1 . . ?
H10C C10A H10D 107.8 . . ?
O3A C11A C10A 107.8(3) . . ?
O3A C11A H11C 110.1 . . ?
C10A C11A H11C 110.1 . . ?
O3A C11A H11D 110.1 . . ?
C10A C11A H11D 110.1 . . ?
H11C C11A H11D 108.5 . . ?
C13A C12A O3A 125.4(3) . . ?
C13A C12A C3A 120.8(3) . . ?
O3A C12A C3A 113.8(3) . . ?
C12A C13A C14A 119.3(4) . . ?
C12A C13A H13B 120.4 . . ?
C14A C13A H13B 120.4 . . ?
C1A C14A C13A 120.4(4) . . ?
C1A C14A H14B 119.8 . . ?
C13A C14A H14B 119.8 . . ?
C16A C15A N1A 111.4(3) . . ?
C16A C15A H15C 109.4 . . ?
N1A C15A H15C 109.4 . . ?
C16A C15A H15D 109.4 . . ?
N1A C15A H15D 109.4 . . ?
H15C C15A H15D 108.0 . . ?
N3A C16A C17A 121.3(4) . . ?
N3A C16A C15A 118.1(3) . . ?
C17A C16A C15A 120.6(4) . . ?
C18A C17A C16A 118.8(5) . . ?
C18A C17A H17B 120.6 . . ?
C16A C17A H17B 120.6 . . ?
C19A C18A C17A 119.9(5) . . ?
C19A C18A H18B 120.1 . . ?
C17A C18A H18B 120.1 . . ?
C18A C19A C20A 119.6(5) . . ?
C18A C19A H19B 120.2 . . ?
C20A C19A H19B 120.2 . . ?
N3A C20A C19A 122.7(4) . . ?
N3A C20A H20B 118.6 . . ?
C19A C20A H20B 118.6 . . ?
N2A C21A C22A 114.0(3) . . ?
N2A C21A H21C 108.8 . . ?
C22A C21A H21C 108.8 . . ?
N2A C21A H21D 108.8 . . ?
C22A C21A H21D 108.8 . . ?
H21C C21A H21D 107.7 . . ?
N4A C22A C23A 122.7(5) . . ?
N4A C22A C21A 117.4(3) . . ?
C23A C22A C21A 119.8(4) . . ?
C22A C23A C24A 118.7(5) . . ?
C22A C23A H23B 120.7 . . ?
C24A C23A H23B 120.7 . . ?
C25A C24A C23A 120.3(5) . . ?
C25A C24A H24B 119.9 . . ?
C23A C24A H24B 119.9 . . ?
C24A C25A C26A 117.5(5) . . ?
C24A C25A H25B 121.3 . . ?
C26A C25A H25B 121.3 . . ?
N4A C26A C25A 122.9(4) . . ?
N4A C26A H26B 118.5 . . ?
C25A C26A H26B 118.5 . . ?
O2S Cl1 O3S 109.53(17) . . ?
O2S Cl1 O5S 109.81(16) . . ?
O3S Cl1 O5S 109.19(15) . . ?
O2S Cl1 O4S 110.29(15) . . ?
O3S Cl1 O4S 108.39(16) . . ?
O5S Cl1 O4S 109.60(15) . . ?
O7S Cl2 O6S 108.9 . . ?
O7S Cl2 O8S 108.8 . . ?
O6S Cl2 O8S 110.4 . . ?
O7S Cl2 O9S 108.9 . . ?
O6S Cl2 O9S 111.0 . . ?
O8S Cl2 O9S 108.8 . . ?
O6S' Cl2' O7S' 109.7 . . ?
O6S' Cl2' O9S' 109.6 . . ?
O7S' Cl2' O9S' 109.2 . . ?
O6S' Cl2' O8S' 110.9 . . ?
O7S' Cl2' O8S' 108.0 . . ?
O9S' Cl2' O8S' 109.4 . . ?
O10S Cl3 O11S 109.1 . . ?
O10S Cl3 O12S 110.3 . . ?
O11S Cl3 O12S 108.1 . . ?
O10S Cl3 O13S 110.4 . . ?
O11S Cl3 O13S 109.2 . . ?
O12S Cl3 O13S 109.7 . . ?
O10T Cl3T O13T 110.0 . . ?
O10T Cl3T O11T 109.4 . . ?
O13T Cl3T O11T 108.6 . . ?
O10T Cl3T O12T 110.1 . . ?
O13T Cl3T O12T 109.6 . . ?
O11T Cl3T O12T 109.1 . . ?
O14S Cl4 O14S 180.0(4) . 2_656 ?
O14S Cl4 O17S 112.6 . . ?
O14S Cl4 O17S 67.4(2) 2_656 . ?
O14S Cl4 O17S 67.4(2) . 2_656 ?
O14S Cl4 O17S 112.6 2_656 2_656 ?
O17S Cl4 O17S 180.0(4) . 2_656 ?
O14S Cl4 O15S 70.6(2) . 2_656 ?
O14S Cl4 O15S 109.4 2_656 2_656 ?
O17S Cl4 O15S 71.2(2) . 2_656 ?
O17S Cl4 O15S 108.8 2_656 2_656 ?
O14S Cl4 O15S 109.4 . . ?
O14S Cl4 O15S 70.6(2) 2_656 . ?
O17S Cl4 O15S 108.8 . . ?
O17S Cl4 O15S 71.2(2) 2_656 . ?
O15S Cl4 O15S 180.0(3) 2_656 . ?
O14S Cl4 O16S 71.3(2) . 2_656 ?
O14S Cl4 O16S 108.7 2_656 2_656 ?
O17S Cl4 O16S 70.3(2) . 2_656 ?
O17S Cl4 O16S 109.7 2_656 2_656 ?
O15S Cl4 O16S 107.5 2_656 2_656 ?
O15S Cl4 O16S 72.5(2) . 2_656 ?
O14S Cl4 O16S 108.7 . . ?
O14S Cl4 O16S 71.3(2) 2_656 . ?
O17S Cl4 O16S 109.7 . . ?
O17S Cl4 O16S 70.3(2) 2_656 . ?
O15S Cl4 O16S 72.5(2) 2_656 . ?
O15S Cl4 O16S 107.5 . . ?
O16S Cl4 O16S 180.0(4) 2_656 . ?
Cl4 O14S O17S 56.80(12) . 2_656 ?
Cl4 O14S O15S 55.38(11) . 2_656 ?
O17S O14S O15S 92.59(17) 2_656 2_656 ?
Cl4 O14S O16S 55.73(12) . 2_656 ?
O17S O14S O16S 93.20(17) 2_656 2_656 ?
O15S O14S O16S 89.40(17) 2_656 2_656 ?
Cl4 O15S O14S 54.05(11) . 2_656 ?
Cl4 O15S O17S 54.24(11) . 2_656 ?
O14S O15S O17S 91.05(15) 2_656 2_656 ?
Cl4 O15S O16S 54.44(11) . 2_656 ?
O14S O15S O16S 88.06(16) 2_656 2_656 ?
O17S O15S O16S 88.73(15) 2_656 2_656 ?
Cl4 O17S O14S 55.77(12) . 2_656 ?
Cl4 O17S O16S 55.79(12) . 2_656 ?
O14S O17S O16S 92.16(17) 2_656 2_656 ?
Cl4 O17S O15S 54.59(11) . 2_656 ?
O14S O17S O15S 91.50(17) 2_656 2_656 ?
O16S O17S O15S 89.06(17) 2_656 2_656 ?
Cl4 O16S O17S 53.95(11) . 2_656 ?
Cl4 O16S O14S 52.96(11) . 2_656 ?
O17S O16S O14S 90.09(15) 2_656 2_656 ?
Cl4 O16S O15S 53.01(11) . 2_656 ?
O17S O16S O15S 87.19(15) 2_656 2_656 ?
O14S O16S O15S 86.57(15) 2_656 2_656 ?

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
C14 C1 C2 C3 -0.5(5) . . . . ?
C4 O1 C3 C2 20.2(5) . . . . ?
C4 O1 C3 C12 -160.8(3) . . . . ?
C1 C2 C3 O1 176.8(3) . . . . ?
C1 C2 C3 C12 -2.2(5) . . . . ?
C3 O1 C4 C5 -170.1(3) . . . . ?
C6 N1 C5 C4 160.0(3) . . . . ?
C15 N1 C5 C4 -77.8(3) . . . . ?
Ni1 N1 C5 C4 43.2(4) . . . . ?
O1 C4 C5 N1 -50.0(4) . . . . ?
C5 N1 C6 C7 -176.0(3) . . . . ?
C15 N1 C6 C7 62.2(3) . . . . ?
Ni1 N1 C6 C7 -52.4(3) . . . . ?
C8 O2 C7 C6 169.3(3) . . . . ?
Ni1 O2 C7 C6 0.1(4) . . . . ?
N1 C6 C7 O2 35.6(4) . . . . ?
C7 O2 C8 C9 -180.0(3) . . . . ?
Ni1 O2 C8 C9 -10.9(4) . . . . ?
C10 N2 C9 C8 -173.1(3) . . . . ?
C21 N2 C9 C8 64.5(3) . . . . ?
Ni1 N2 C9 C8 -50.4(3) . . . . ?
O2 C8 C9 N2 41.0(4) . . . . ?
C21 N2 C10 C11 -73.5(3) . . . . ?
C9 N2 C10 C11 163.7(3) . . . . ?
Ni1 N2 C10 C11 47.2(3) . . . . ?
C12 O3 C11 C10 -163.4(3) . . . . ?
N2 C10 C11 O3 -49.1(3) . . . . ?
C11 O3 C12 C13 14.4(5) . . . . ?
C11 O3 C12 C3 -166.5(3) . . . . ?
O1 C3 C12 O3 5.1(4) . . . . ?
C2 C3 C12 O3 -175.8(3) . . . . ?
O1 C3 C12 C13 -175.7(3) . . . . ?
C2 C3 C12 C13 3.4(5) . . . . ?
O3 C12 C13 C14 177.2(3) . . . . ?
C3 C12 C13 C14 -1.8(5) . . . . ?
C2 C1 C14 C13 2.0(6) . . . . ?
C12 C13 C14 C1 -0.9(5) . . . . ?
C6 N1 C15 C16 -145.1(3) . . . . ?
C5 N1 C15 C16 93.1(3) . . . . ?
Ni1 N1 C15 C16 -32.5(3) . . . . ?
C20 N3 C16 C17 1.0(5) . . . . ?
Ni1 N3 C16 C17 172.3(3) . . . . ?
C20 N3 C16 C15 -179.8(3) . . . . ?
Ni1 N3 C16 C15 -8.5(3) . . . . ?
N1 C15 C16 N3 28.6(4) . . . . ?
N1 C15 C16 C17 -152.2(3) . . . . ?
N3 C16 C17 C18 0.2(5) . . . . ?
C15 C16 C17 C18 -178.9(3) . . . . ?
C16 C17 C18 C19 -0.9(6) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C16 N3 C20 C19 -1.4(5) . . . . ?
Ni1 N3 C20 C19 -171.6(3) . . . . ?
C18 C19 C20 N3 0.7(6) . . . . ?
C10 N2 C21 C22 94.7(3) . . . . ?
C9 N2 C21 C22 -143.7(3) . . . . ?
Ni1 N2 C21 C22 -30.3(3) . . . . ?
C26 N4 C22 C23 0.3(4) . . . . ?
Ni1 N4 C22 C23 168.4(2) . . . . ?
C26 N4 C22 C21 178.4(3) . . . . ?
Ni1 N4 C22 C21 -13.4(3) . . . . ?
N2 C21 C22 N4 30.5(4) . . . . ?
N2 C21 C22 C23 -151.3(3) . . . . ?
N4 C22 C23 C24 -0.2(5) . . . . ?
C21 C22 C23 C24 -178.3(3) . . . . ?
C22 C23 C24 C25 0.4(5) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C22 N4 C26 C25 -0.6(5) . . . . ?
Ni1 N4 C26 C25 -167.1(2) . . . . ?
C24 C25 C26 N4 0.8(5) . . . . ?
C14A C1A C2A C3A -0.2(8) . . . . ?
C4A O1A C3A C2A -22.4(5) . . . . ?
Ni1A O1A C3A C2A 155.9(3) . . . . ?
C4A O1A C3A C12A 162.4(3) . . . . ?
Ni1A O1A C3A C12A -19.4(4) . . . . ?
C1A C2A C3A O1A -174.3(4) . . . . ?
C1A C2A C3A C12A 0.7(6) . . . . ?
C3A O1A C4A C5A 145.6(3) . . . . ?
Ni1A O1A C4A C5A -32.7(4) . . . . ?
C6A N1A C5A C4A -158.6(3) . . . . ?
C15A N1A C5A C4A 80.5(4) . . . . ?
Ni1A N1A C5A C4A -38.8(4) . . . . ?
O1A C4A C5A N1A 46.6(4) . . . . ?
C5A N1A C6A C7A 174.6(3) . . . . ?
C15A N1A C6A C7A -64.6(4) . . . . ?
Ni1A N1A C6A C7A 49.3(4) . . . . ?
C8A O2A C7A C6A -177.4(3) . . . . ?
Ni1A O2A C7A C6A 3.0(4) . . . . ?
N1A C6A C7A O2A -35.3(4) . . . . ?
C7A O2A C8A C9A -172.6(3) . . . . ?
Ni1A O2A C8A C9A 7.0(4) . . . . ?
C10A N2A C9A C8A 177.1(3) . . . . ?
C21A N2A C9A C8A -61.1(4) . . . . ?
Ni1A N2A C9A C8A 52.4(4) . . . . ?
O2A C8A C9A N2A -39.9(5) . . . . ?
C9A N2A C10A C11A -164.7(3) . . . . ?
C21A N2A C10A C11A 73.0(4) . . . . ?
Ni1A N2A C10A C11A -46.3(4) . . . . ?
C12A O3A C11A C10A -171.9(3) . . . . ?
N2A C10A C11A O3A 52.7(4) . . . . ?
C11A O3A C12A C13A -20.8(5) . . . . ?
C11A O3A C12A C3A 159.4(3) . . . . ?
O1A C3A C12A C13A 175.3(3) . . . . ?
C2A C3A C12A C13A -0.2(5) . . . . ?
O1A C3A C12A O3A -4.9(4) . . . . ?
C2A C3A C12A O3A 179.6(3) . . . . ?
O3A C12A C13A C14A 179.5(4) . . . . ?
C3A C12A C13A C14A -0.8(6) . . . . ?
C2A C1A C14A C13A -0.8(9) . . . . ?
C12A C13A C14A C1A 1.3(8) . . . . ?
C5A N1A C15A C16A -94.2(4) . . . . ?
C6A N1A C15A C16A 143.1(4) . . . . ?
Ni1A N1A C15A C16A 30.1(4) . . . . ?
C20A N3A C16A C17A -3.4(5) . . . . ?
Ni1A N3A C16A C17A -173.9(3) . . . . ?
C20A N3A C16A C15A 178.5(3) . . . . ?
Ni1A N3A C16A C15A 7.9(4) . . . . ?
N1A C15A C16A N3A -26.7(5) . . . . ?
N1A C15A C16A C17A 155.1(4) . . . . ?
N3A C16A C17A C18A 2.5(6) . . . . ?
C15A C16A C17A C18A -179.4(4) . . . . ?
C16A C17A C18A C19A -1.2(8) . . . . ?
C17A C18A C19A C20A 1.0(8) . . . . ?
C16A N3A C20A C19A 3.2(5) . . . . ?
Ni1A N3A C20A C19A 172.3(3) . . . . ?
C18A C19A C20A N3A -2.1(7) . . . . ?
C9A N2A C21A C22A 137.1(3) . . . . ?
C10A N2A C21A C22A -100.0(4) . . . . ?
Ni1A N2A C21A C22A 24.8(4) . . . . ?
C26A N4A C22A C23A -1.5(5) . . . . ?
Ni1A N4A C22A C23A -175.9(3) . . . . ?
C26A N4A C22A C21A -180.0(3) . . . . ?
Ni1A N4A C22A C21A 5.6(4) . . . . ?
N2A C21A C22A N4A -21.7(5) . . . . ?
N2A C21A C22A C23A 159.7(3) . . . . ?
N4A C22A C23A C24A 1.3(6) . . . . ?
C21A C22A C23A C24A 179.8(4) . . . . ?
C22A C23A C24A C25A -0.8(7) . . . . ?
C23A C24A C25A C26A 0.6(7) . . . . ?
C22A N4A C26A C25A 1.2(5) . . . . ?
Ni1A N4A C26A C25A 174.9(3) . . . . ?
C24A C25A C26A N4A -0.8(6) . . . . ?
O17S Cl4 O14S O17S 180.0(2) . . . 2_656 ?
O15S Cl4 O14S O17S -121.15(15) 2_656 . . 2_656 ?
O15S Cl4 O14S O17S 58.9(2) . . . 2_656 ?
O16S Cl4 O14S O17S 121.78(15) 2_656 . . 2_656 ?
O16S Cl4 O14S O17S -58.2(2) . . . 2_656 ?
O17S Cl4 O14S O15S -58.9(2) . . . 2_656 ?
O17S Cl4 O14S O15S 121.15(15) 2_656 . . 2_656 ?
O15S Cl4 O14S O15S 180.0(2) . . . 2_656 ?
O16S Cl4 O14S O15S -117.07(14) 2_656 . . 2_656 ?
O16S Cl4 O14S O15S 62.9(2) . . . 2_656 ?
O17S Cl4 O14S O16S 58.2(2) . . . 2_656 ?
O17S Cl4 O14S O16S -121.78(15) 2_656 . . 2_656 ?
O15S Cl4 O14S O16S 117.07(14) 2_656 . . 2_656 ?
O15S Cl4 O14S O16S -62.9(2) . . . 2_656 ?
O16S Cl4 O14S O16S 180.0(2) . . . 2_656 ?
O14S Cl4 O15S O14S 180.0(2) . . . 2_656 ?
O17S Cl4 O15S O14S 56.6(2) . . . 2_656 ?
O17S Cl4 O15S O14S -123.39(14) 2_656 . . 2_656 ?
O16S Cl4 O15S O14S 117.84(13) 2_656 . . 2_656 ?
O16S Cl4 O15S O14S -62.2(2) . . . 2_656 ?
O14S Cl4 O15S O17S -56.6(2) . . . 2_656 ?
O14S Cl4 O15S O17S 123.39(14) 2_656 . . 2_656 ?
O17S Cl4 O15S O17S 180.0(2) . . . 2_656 ?
O16S Cl4 O15S O17S -118.77(13) 2_656 . . 2_656 ?
O16S Cl4 O15S O17S 61.2(2) . . . 2_656 ?
O14S Cl4 O15S O16S 62.2(2) . . . 2_656 ?
O14S Cl4 O15S O16S -117.84(13) 2_656 . . 2_656 ?
O17S Cl4 O15S O16S -61.2(2) . . . 2_656 ?
O17S Cl4 O15S O16S 118.77(13) 2_656 . . 2_656 ?
O16S Cl4 O15S O16S 180.0(2) . . . 2_656 ?
O14S Cl4 O17S O14S 180.0(2) . . . 2_656 ?
O15S Cl4 O17S O14S 121.49(15) 2_656 . . 2_656 ?
O15S Cl4 O17S O14S -58.5(2) . . . 2_656 ?
O16S Cl4 O17S O14S -121.18(15) 2_656 . . 2_656 ?
O16S Cl4 O17S O14S 58.8(2) . . . 2_656 ?
O14S Cl4 O17S O16S -58.8(2) . . . 2_656 ?
O14S Cl4 O17S O16S 121.18(15) 2_656 . . 2_656 ?
O15S Cl4 O17S O16S -117.33(14) 2_656 . . 2_656 ?
O15S Cl4 O17S O16S 62.7(2) . . . 2_656 ?
O16S Cl4 O17S O16S 180.0(2) . . . 2_656 ?
O14S Cl4 O17S O15S 58.5(2) . . . 2_656 ?
O14S Cl4 O17S O15S -121.49(15) 2_656 . . 2_656 ?
O15S Cl4 O17S O15S 180.0(2) . . . 2_656 ?
O16S Cl4 O17S O15S 117.33(14) 2_656 . . 2_656 ?
O16S Cl4 O17S O15S -62.7(2) . . . 2_656 ?
O14S Cl4 O16S O17S 56.5(2) . . . 2_656 ?
O14S Cl4 O16S O17S -123.50(14) 2_656 . . 2_656 ?
O17S Cl4 O16S O17S 180.0(2) . . . 2_656 ?
O15S Cl4 O16S O17S 118.18(13) 2_656 . . 2_656 ?
O15S Cl4 O16S O17S -61.8(2) . . . 2_656 ?
O14S Cl4 O16S O14S 180.0(2) . . . 2_656 ?
O17S Cl4 O16S O14S -56.5(2) . . . 2_656 ?
O17S Cl4 O16S O14S 123.50(14) 2_656 . . 2_656 ?
O15S Cl4 O16S O14S -118.33(13) 2_656 . . 2_656 ?
O15S Cl4 O16S O14S 61.7(2) . . . 2_656 ?
O14S Cl4 O16S O15S -61.7(2) . . . 2_656 ?
O14S Cl4 O16S O15S 118.33(13) 2_656 . . 2_656 ?
O17S Cl4 O16S O15S 61.8(2) . . . 2_656 ?
O17S Cl4 O16S O15S -118.18(13) 2_656 . . 2_656 ?
O15S Cl4 O16S O15S 180.0(2) . . . 2_656 ?

_refine_diff_density_max         0.570
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.075



# start Validation Reply Form
_vrf_PLAT230_ni_sq               
;
PROBLEM: Hirshfeld Test Diff for   ...
RESPONSE: Due to the heavy disorder of anions / solvent molecules it was not 
reasonable to introduce the minor disorder for cations.
;
_vrf_PLAT306_ni_sq               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1Z Check 
RESPONSE: The hydrogen atoms of the solvate water molecule were not located due
to the heavy disorder of anions and other solvate molecules.
;
_vrf_PLAT041_ni_sq               
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ 
RESPONSE: The hydrogen atoms of the solvate water molecule were not located.  
A half of the perchlorate anion and a solvent molecule disordered about the
inversion center were modeled using the SQUEEZE method.
;
####################################################################### 
# 
# 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_cu2oh2
_database_code_depnum_ccdc_archive 'CCDC 1936926'
loop_
_audit_author_name
_audit_author_address
'Valentina Karnoukhova'
;A N Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H38 Cu2 N4 O6, 2(Cl O4), 0.25(O H2)'
_chemical_formula_sum            'C28 H38.50 Cl2 Cu2 N4 O14.25'
_chemical_formula_weight         857.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0245(6)
_cell_length_b                   10.6663(7)
_cell_length_c                   16.2907(10)
_cell_angle_alpha                91.7250(10)
_cell_angle_beta                 102.3990(10)
_cell_angle_gamma                96.0100(10)
_cell_volume                     1689.41(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6677
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      29.28

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             881
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.492
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28552
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10253
_reflns_number_gt                7366
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+0.4600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10253
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.47878(3) 0.42113(2) 0.72531(2) 0.01880(7) Uani 1 1 d . . . . .
Cu2 Cu 0.66759(3) 0.63771(3) 0.72023(2) 0.01953(7) Uani 1 1 d . . . . .
O1 O 0.43289(17) 0.51667(16) 0.87876(10) 0.0280(4) Uani 1 1 d . . . . .
O2 O 0.60223(16) 0.28535(14) 0.66285(10) 0.0235(3) Uani 1 1 d . . . . .
O3 O 0.82803(16) 0.52627(15) 0.66147(10) 0.0229(3) Uani 1 1 d . . . . .
O4 O 0.59335(18) 0.71996(16) 0.87129(11) 0.0299(4) Uani 1 1 d . . . . .
O5 O 0.65484(15) 0.49798(14) 0.79282(9) 0.0205(3) Uani 1 1 d . . . . .
H5O H 0.629441 0.535432 0.831923 0.046(9) Uiso 1 1 d R . . . .
O6 O 0.49049(16) 0.56441(15) 0.65747(10) 0.0260(4) Uani 1 1 d . . . . .
H6O H 0.436447 0.614715 0.667957 0.065(12) Uiso 1 1 d R . . . .
N1 N 0.46033(18) 0.26570(18) 0.79550(11) 0.0202(4) Uani 1 1 d . . . . .
N2 N 0.84320(19) 0.73466(18) 0.79198(11) 0.0223(4) Uani 1 1 d . . . . .
N3 N 0.29880(19) 0.34621(18) 0.65610(11) 0.0218(4) Uani 1 1 d . . . . .
N4 N 0.68516(19) 0.77284(18) 0.64127(12) 0.0219(4) Uani 1 1 d . . . . .
C1 C 0.2360(3) 0.7507(3) 0.95731(18) 0.0459(8) Uani 1 1 d . . . . .
H1A H 0.155915 0.755404 0.979080 0.055 Uiso 1 1 calc R U . . .
C2 C 0.2696(3) 0.6332(3) 0.93272(15) 0.0350(6) Uani 1 1 d . . . . .
H2A H 0.211750 0.558188 0.936543 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3885(2) 0.6276(2) 0.90269(14) 0.0286(5) Uani 1 1 d . . . . .
C4 C 0.3612(2) 0.3987(2) 0.89353(15) 0.0278(5) Uani 1 1 d . . . . .
H4A H 0.272537 0.381443 0.852134 0.033 Uiso 1 1 calc R U . . .
H4B H 0.342677 0.400889 0.950810 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4535(2) 0.2978(2) 0.88426(14) 0.0266(5) Uani 1 1 d . . . . .
H5A H 0.547502 0.326722 0.916870 0.032 Uiso 1 1 calc R U . . .
H5B H 0.420132 0.220324 0.909149 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5902(2) 0.2058(2) 0.79861(14) 0.0235(5) Uani 1 1 d . . . . .
H6A H 0.584569 0.126274 0.828150 0.028 Uiso 1 1 calc R U . . .
H6B H 0.668699 0.262978 0.831783 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6176(3) 0.1771(2) 0.71264(15) 0.0249(5) Uani 1 1 d . . . . .
H7A H 0.712059 0.153577 0.718786 0.030 Uiso 1 1 calc R U . . .
H7B H 0.552399 0.104856 0.684083 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7104(3) 0.3190(2) 0.61987(16) 0.0324(6) Uani 1 1 d . . . . .
H8A H 0.674163 0.368730 0.571357 0.039 Uiso 1 1 calc R U . . .
H8B H 0.737808 0.240729 0.597357 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8367(3) 0.3943(2) 0.67359(17) 0.0313(5) Uani 1 1 d . . . . .
H9A H 0.842600 0.377435 0.733613 0.038 Uiso 1 1 calc R U . . .
H9B H 0.920316 0.369217 0.657477 0.038 Uiso 1 1 calc R U . . .
C10 C 0.9524(2) 0.6033(2) 0.70102(15) 0.0280(5) Uani 1 1 d . . . . .
H10A H 0.964984 0.677361 0.667130 0.034 Uiso 1 1 calc R U . . .
H10B H 1.031327 0.554227 0.702404 0.034 Uiso 1 1 calc R U . . .
C11 C 0.9513(2) 0.6487(2) 0.79018(15) 0.0293(5) Uani 1 1 d . . . . .
H11A H 0.934738 0.574741 0.823459 0.035 Uiso 1 1 calc R U . . .
H11B H 1.042535 0.693763 0.816773 0.035 Uiso 1 1 calc R U . . .
C12 C 0.8350(3) 0.7626(2) 0.88166(14) 0.0291(5) Uani 1 1 d . . . . .
H12A H 0.915787 0.822100 0.909191 0.035 Uiso 1 1 calc R U . . .
H12B H 0.839697 0.683348 0.911780 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7057(3) 0.8184(2) 0.89044(16) 0.0307(5) Uani 1 1 d . . . . .
H13A H 0.716126 0.854099 0.948563 0.037 Uiso 1 1 calc R U . . .
H13B H 0.688522 0.886989 0.851229 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4751(3) 0.7373(2) 0.89806(14) 0.0288(5) Uani 1 1 d . . . . .
C15 C 0.4382(3) 0.8534(3) 0.92031(16) 0.0386(7) Uani 1 1 d . . . . .
H15A H 0.494196 0.929145 0.915362 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3175(3) 0.8578(3) 0.95012(18) 0.0477(9) Uani 1 1 d . . . . .
H16A H 0.292409 0.937156 0.965573 0.057 Uiso 1 1 calc R U . . .
C17 C 0.3352(2) 0.1789(2) 0.75321(14) 0.0246(5) Uani 1 1 d . . . . .
H17A H 0.273712 0.165087 0.792978 0.030 Uiso 1 1 calc R U . . .
H17B H 0.363775 0.096186 0.739332 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2568(2) 0.2289(2) 0.67417(14) 0.0207(4) Uani 1 1 d . . . . .
C19 C 0.1441(2) 0.1581(2) 0.62323(15) 0.0258(5) Uani 1 1 d . . . . .
H19A H 0.116897 0.074461 0.636377 0.031 Uiso 1 1 calc R U . . .
C20 C 0.0716(2) 0.2102(2) 0.55303(15) 0.0291(5) Uani 1 1 d . . . . .
H20A H -0.006328 0.163008 0.517674 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1139(2) 0.3322(2) 0.53486(15) 0.0291(5) Uani 1 1 d . . . . .
H21A H 0.064923 0.370508 0.487446 0.035 Uiso 1 1 calc R U . . .
C22 C 0.2282(2) 0.3965(2) 0.58688(15) 0.0275(5) Uani 1 1 d . . . . .
H22A H 0.258920 0.479347 0.573834 0.033 Uiso 1 1 calc R U . . .
C23 C 0.8767(2) 0.8560(2) 0.75338(15) 0.0269(5) Uani 1 1 d . . . . .
H23A H 0.974309 0.863825 0.749395 0.032 Uiso 1 1 calc R U . . .
H23B H 0.864569 0.927190 0.790494 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7880(2) 0.8651(2) 0.66722(14) 0.0230(5) Uani 1 1 d . . . . .
C25 C 0.8094(2) 0.9664(2) 0.61754(15) 0.0261(5) Uani 1 1 d . . . . .
H25A H 0.882685 1.031480 0.637050 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7228(3) 0.9708(2) 0.53982(16) 0.0295(5) Uani 1 1 d . . . . .
H26A H 0.735019 1.039379 0.505286 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6172(2) 0.8732(2) 0.51258(15) 0.0280(5) Uani 1 1 d . . . . .
H27A H 0.557199 0.873657 0.458864 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6013(2) 0.7764(2) 0.56465(15) 0.0270(5) Uani 1 1 d . . . . .
H28A H 0.529120 0.709982 0.546208 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 0.00869(6) 0.18600(6) 0.86977(3) 0.02694(12) Uani 1 1 d . . . . .
O1S O -0.0052(2) 0.1740(2) 0.78030(11) 0.0416(5) Uani 1 1 d . . . . .
O2S O -0.0999(2) 0.1073(2) 0.89318(14) 0.0485(6) Uani 1 1 d . . . . .
O3S O 0.1377(2) 0.1501(3) 0.90915(14) 0.0727(8) Uani 1 1 d . . . . .
O4S O 0.0022(3) 0.3135(2) 0.89533(18) 0.0792(9) Uani 1 1 d . . . . .
Cl2 Cl 0.26148(6) 0.80425(5) 0.65115(4) 0.02879(13) Uani 1 1 d . . . . .
O5S O 0.2825(2) 0.70475(19) 0.70818(12) 0.0406(5) Uani 1 1 d . . . . .
O6S O 0.3783(2) 0.8967(2) 0.66556(17) 0.0600(7) Uani 1 1 d . . . . .
O7S O 0.2397(3) 0.7488(2) 0.56653(13) 0.0544(6) Uani 1 1 d . . . . .
O8S O 0.1409(2) 0.8604(2) 0.65873(19) 0.0664(8) Uani 1 1 d . . . . .
O1W O 0.0826(13) 0.4879(10) 1.0224(7) 0.077(3) Uani 0.25 1 d . . P A -1


_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
Cu1 O6 1.9212(16) . ?
Cu1 O5 1.9508(15) . ?
Cu1 N3 1.9837(19) . ?
Cu1 N1 2.0569(19) . ?
Cu1 O2 2.3434(15) . ?
Cu1 Cu2 2.8442(4) . ?
Cu2 O6 1.9210(16) . ?
Cu2 O5 1.9410(15) . ?
Cu2 N4 1.980(2) . ?
Cu2 N2 2.0487(19) . ?
Cu2 O3 2.4308(15) . ?
O1 C3 1.381(3) . ?
O1 C4 1.435(3) . ?
O2 C8 1.433(3) . ?
O2 C7 1.433(3) . ?
O3 C10 1.433(3) . ?
O3 C9 1.436(3) . ?
O4 C14 1.376(3) . ?
O4 C13 1.432(3) . ?
O5 H5O 0.8401 . ?
O6 H6O 0.8400 . ?
N1 C5 1.494(3) . ?
N1 C17 1.501(3) . ?
N1 C6 1.502(3) . ?
N2 C23 1.494(3) . ?
N2 C11 1.496(3) . ?
N2 C12 1.503(3) . ?
N3 C18 1.340(3) . ?
N3 C22 1.354(3) . ?
N4 C24 1.337(3) . ?
N4 C28 1.351(3) . ?
C1 C16 1.357(5) . ?
C1 C2 1.400(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.388(3) . ?
C2 H2A 0.9500 . ?
C3 C14 1.397(4) . ?
C4 C5 1.514(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.512(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.511(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.520(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.513(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.388(3) . ?
C15 C16 1.401(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.502(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.384(3) . ?
C19 C20 1.382(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.387(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.373(3) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.503(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.395(3) . ?
C25 C26 1.378(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.393(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.374(3) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
Cl1 O3S 1.412(2) . ?
Cl1 O4S 1.422(2) . ?
Cl1 O2S 1.429(2) . ?
Cl1 O1S 1.4347(18) . ?
Cl2 O6S 1.423(2) . ?
Cl2 O8S 1.430(2) . ?
Cl2 O5S 1.4339(19) . ?
Cl2 O7S 1.446(2) . ?

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
O6 Cu1 O5 85.11(6) . . ?
O6 Cu1 N3 93.96(7) . . ?
O5 Cu1 N3 178.92(7) . . ?
O6 Cu1 N1 178.19(7) . . ?
O5 Cu1 N1 96.70(7) . . ?
N3 Cu1 N1 84.23(7) . . ?
O6 Cu1 O2 100.31(7) . . ?
O5 Cu1 O2 87.42(6) . . ?
N3 Cu1 O2 93.29(7) . . ?
N1 Cu1 O2 79.84(6) . . ?
O6 Cu1 Cu2 42.24(5) . . ?
O5 Cu1 Cu2 42.91(4) . . ?
N3 Cu1 Cu2 136.17(6) . . ?
N1 Cu1 Cu2 139.57(5) . . ?
O2 Cu1 Cu2 93.69(4) . . ?
O6 Cu2 O5 85.38(6) . . ?
O6 Cu2 N4 94.22(7) . . ?
O5 Cu2 N4 176.26(7) . . ?
O6 Cu2 N2 172.43(7) . . ?
O5 Cu2 N2 97.14(7) . . ?
N4 Cu2 N2 83.72(8) . . ?
O6 Cu2 O3 103.72(7) . . ?
O5 Cu2 O3 87.16(6) . . ?
N4 Cu2 O3 89.33(7) . . ?
N2 Cu2 O3 83.57(6) . . ?
O6 Cu2 Cu1 42.25(5) . . ?
O5 Cu2 Cu1 43.18(4) . . ?
N4 Cu2 Cu1 136.15(6) . . ?
N2 Cu2 Cu1 140.11(6) . . ?
O3 Cu2 Cu1 95.85(4) . . ?
C3 O1 C4 118.83(19) . . ?
C8 O2 C7 115.63(18) . . ?
C8 O2 Cu1 127.73(14) . . ?
C7 O2 Cu1 107.83(12) . . ?
C10 O3 C9 112.48(18) . . ?
C10 O3 Cu2 98.40(12) . . ?
C9 O3 Cu2 120.81(13) . . ?
C14 O4 C13 118.42(18) . . ?
Cu2 O5 Cu1 93.91(6) . . ?
Cu2 O5 H5O 98.9 . . ?
Cu1 O5 H5O 101.1 . . ?
Cu2 O6 Cu1 95.51(7) . . ?
Cu2 O6 H6O 104.0 . . ?
Cu1 O6 H6O 109.0 . . ?
C5 N1 C17 109.89(18) . . ?
C5 N1 C6 107.20(16) . . ?
C17 N1 C6 111.87(17) . . ?
C5 N1 Cu1 113.55(14) . . ?
C17 N1 Cu1 109.32(13) . . ?
C6 N1 Cu1 104.96(13) . . ?
C23 N2 C11 110.64(19) . . ?
C23 N2 C12 108.92(18) . . ?
C11 N2 C12 109.40(17) . . ?
C23 N2 Cu2 109.99(13) . . ?
C11 N2 Cu2 104.15(14) . . ?
C12 N2 Cu2 113.67(15) . . ?
C18 N3 C22 119.0(2) . . ?
C18 N3 Cu1 115.24(15) . . ?
C22 N3 Cu1 125.09(16) . . ?
C24 N4 C28 119.4(2) . . ?
C24 N4 Cu2 116.28(15) . . ?
C28 N4 Cu2 124.36(16) . . ?
C16 C1 C2 120.1(3) . . ?
C16 C1 H1A 119.9 . . ?
C2 C1 H1A 119.9 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
O1 C3 C2 124.0(3) . . ?
O1 C3 C14 115.3(2) . . ?
C2 C3 C14 120.7(2) . . ?
O1 C4 C5 106.72(19) . . ?
O1 C4 H4A 110.4 . . ?
C5 C4 H4A 110.4 . . ?
O1 C4 H4B 110.4 . . ?
C5 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
N1 C5 C4 114.35(18) . . ?
N1 C5 H5A 108.7 . . ?
C4 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
N1 C6 C7 113.46(18) . . ?
N1 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
N1 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
O2 C7 C6 110.11(18) . . ?
O2 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
O2 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.2 . . ?
O2 C8 C9 114.7(2) . . ?
O2 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
O2 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
O3 C9 C8 109.0(2) . . ?
O3 C9 H9A 109.9 . . ?
C8 C9 H9A 109.9 . . ?
O3 C9 H9B 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O3 C10 C11 112.27(19) . . ?
O3 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
O3 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N2 C11 C10 112.00(19) . . ?
N2 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N2 C12 C13 113.85(19) . . ?
N2 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
O4 C13 C12 108.15(19) . . ?
O4 C13 H13A 110.1 . . ?
C12 C13 H13A 110.1 . . ?
O4 C13 H13B 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
O4 C14 C15 125.0(3) . . ?
O4 C14 C3 115.7(2) . . ?
C15 C14 C3 119.3(2) . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C1 C16 C15 121.2(3) . . ?
C1 C16 H16A 119.4 . . ?
C15 C16 H16A 119.4 . . ?
N1 C17 C18 113.15(18) . . ?
N1 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
N1 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
N3 C18 C19 121.4(2) . . ?
N3 C18 C17 117.0(2) . . ?
C19 C18 C17 121.5(2) . . ?
C20 C19 C18 119.4(2) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C19 C20 C21 119.2(2) . . ?
C19 C20 H20A 120.4 . . ?
C21 C20 H20A 120.4 . . ?
C22 C21 C20 118.5(2) . . ?
C22 C21 H21A 120.7 . . ?
C20 C21 H21A 120.7 . . ?
N3 C22 C21 122.4(2) . . ?
N3 C22 H22A 118.8 . . ?
C21 C22 H22A 118.8 . . ?
N2 C23 C24 112.68(19) . . ?
N2 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
N2 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
N4 C24 C25 121.5(2) . . ?
N4 C24 C23 116.6(2) . . ?
C25 C24 C23 121.9(2) . . ?
C26 C25 C24 119.2(2) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C25 C26 C27 119.1(2) . . ?
C25 C26 H26A 120.5 . . ?
C27 C26 H26A 120.5 . . ?
C28 C27 C26 118.9(2) . . ?
C28 C27 H27A 120.5 . . ?
C26 C27 H27A 120.5 . . ?
N4 C28 C27 122.0(2) . . ?
N4 C28 H28A 119.0 . . ?
C27 C28 H28A 119.0 . . ?
O3S Cl1 O4S 109.0(2) . . ?
O3S Cl1 O2S 110.51(15) . . ?
O4S Cl1 O2S 109.11(14) . . ?
O3S Cl1 O1S 108.56(13) . . ?
O4S Cl1 O1S 110.06(15) . . ?
O2S Cl1 O1S 109.61(13) . . ?
O6S Cl2 O8S 110.79(14) . . ?
O6S Cl2 O5S 111.20(15) . . ?
O8S Cl2 O5S 109.94(13) . . ?
O6S Cl2 O7S 108.83(14) . . ?
O8S Cl2 O7S 108.22(16) . . ?
O5S Cl2 O7S 107.75(13) . . ?

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
C16 C1 C2 C3 1.3(4) . . . . ?
C4 O1 C3 C2 -6.8(3) . . . . ?
C4 O1 C3 C14 170.7(2) . . . . ?
C1 C2 C3 O1 178.4(2) . . . . ?
C1 C2 C3 C14 0.9(4) . . . . ?
C3 O1 C4 C5 -164.59(18) . . . . ?
C17 N1 C5 C4 -79.3(2) . . . . ?
C6 N1 C5 C4 158.9(2) . . . . ?
Cu1 N1 C5 C4 43.4(2) . . . . ?
O1 C4 C5 N1 -74.0(2) . . . . ?
C5 N1 C6 C7 -175.4(2) . . . . ?
C17 N1 C6 C7 64.1(2) . . . . ?
Cu1 N1 C6 C7 -54.4(2) . . . . ?
C8 O2 C7 C6 132.8(2) . . . . ?
Cu1 O2 C7 C6 -17.4(2) . . . . ?
N1 C6 C7 O2 48.4(3) . . . . ?
C7 O2 C8 C9 -81.2(2) . . . . ?
Cu1 O2 C8 C9 62.0(3) . . . . ?
C10 O3 C9 C8 -171.85(18) . . . . ?
Cu2 O3 C9 C8 72.6(2) . . . . ?
O2 C8 C9 O3 -95.8(2) . . . . ?
C9 O3 C10 C11 -91.6(2) . . . . ?
Cu2 O3 C10 C11 36.8(2) . . . . ?
C23 N2 C11 C10 -67.3(2) . . . . ?
C12 N2 C11 C10 172.7(2) . . . . ?
Cu2 N2 C11 C10 50.8(2) . . . . ?
O3 C10 C11 N2 -64.7(3) . . . . ?
C23 N2 C12 C13 74.6(2) . . . . ?
C11 N2 C12 C13 -164.3(2) . . . . ?
Cu2 N2 C12 C13 -48.4(2) . . . . ?
C14 O4 C13 C12 161.3(2) . . . . ?
N2 C12 C13 O4 73.8(3) . . . . ?
C13 O4 C14 C15 19.8(3) . . . . ?
C13 O4 C14 C3 -160.0(2) . . . . ?
O1 C3 C14 O4 -0.7(3) . . . . ?
C2 C3 C14 O4 176.9(2) . . . . ?
O1 C3 C14 C15 179.5(2) . . . . ?
C2 C3 C14 C15 -2.9(3) . . . . ?
O4 C14 C15 C16 -177.2(2) . . . . ?
C3 C14 C15 C16 2.5(4) . . . . ?
C2 C1 C16 C15 -1.7(4) . . . . ?
C14 C15 C16 C1 -0.3(4) . . . . ?
C5 N1 C17 C18 123.8(2) . . . . ?
C6 N1 C17 C18 -117.3(2) . . . . ?
Cu1 N1 C17 C18 -1.5(2) . . . . ?
C22 N3 C18 C19 0.7(3) . . . . ?
Cu1 N3 C18 C19 -170.26(16) . . . . ?
C22 N3 C18 C17 -177.9(2) . . . . ?
Cu1 N3 C18 C17 11.2(2) . . . . ?
N1 C17 C18 N3 -6.2(3) . . . . ?
N1 C17 C18 C19 175.26(19) . . . . ?
N3 C18 C19 C20 -1.3(3) . . . . ?
C17 C18 C19 C20 177.2(2) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C18 N3 C22 C21 0.8(3) . . . . ?
Cu1 N3 C22 C21 170.75(18) . . . . ?
C20 C21 C22 N3 -1.6(4) . . . . ?
C11 N2 C23 C24 105.5(2) . . . . ?
C12 N2 C23 C24 -134.2(2) . . . . ?
Cu2 N2 C23 C24 -9.0(2) . . . . ?
C28 N4 C24 C25 1.2(3) . . . . ?
Cu2 N4 C24 C25 -179.04(16) . . . . ?
C28 N4 C24 C23 179.5(2) . . . . ?
Cu2 N4 C24 C23 -0.7(3) . . . . ?
N2 C23 C24 N4 6.7(3) . . . . ?
N2 C23 C24 C25 -175.0(2) . . . . ?
N4 C24 C25 C26 -0.4(3) . . . . ?
C23 C24 C25 C26 -178.6(2) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C25 C26 C27 C28 1.0(4) . . . . ?
C24 N4 C28 C27 -0.9(3) . . . . ?
Cu2 N4 C28 C27 179.34(18) . . . . ?
C26 C27 C28 N4 -0.2(4) . . . . ?

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
O5 H5O O1 0.84 2.25 2.892(2) 133.0 .
O5 H5O O4 0.84 2.14 2.843(2) 140.7 .
O6 H6O O5S 0.84 2.11 2.931(3) 166.6 .

_refine_diff_density_max         0.829
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.083


_vrf_PLAT430_cu2oh2              
;
PROBLEM: Short Inter D...A Contact  O4S    ..  O1W     ..       2.67 Ang.  
RESPONSE: The structure contains a site with partial occupancy, attributed to a
water molecule disordered by an inversion center. The refined occupancy was
close to 0.25, and the occupancy was fixed at this value. Hydrogen atoms of
this solvent water molecule were not located, apparently they participate in
H-bonds with perchlorate anions.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cu2oh
_database_code_depnum_ccdc_archive 'CCDC 1936924'
loop_
_audit_author_name
_audit_author_address
'Valentina Karnoukhova'
;A N Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H35 Cu2 N4 O9, Cl O4, 6(H2 O)'
_chemical_formula_sum            'C30 H47 Cl Cu2 N4 O19'
_chemical_formula_weight         930.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8756(3)
_cell_length_b                   11.1214(3)
_cell_length_c                   18.7501(6)
_cell_angle_alpha                75.8510(10)
_cell_angle_beta                 76.2070(10)
_cell_angle_gamma                78.6880(10)
_cell_volume                     1918.38(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      30.49

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.262
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35455
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.909
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11679
_reflns_number_gt                9249
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+0.7503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11679
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.46409(2) 0.43710(2) 0.87952(2) 0.01659(6) Uani 1 1 d . . . . .
Cu2 Cu 0.32944(2) 0.53179(2) 0.72045(2) 0.01671(6) Uani 1 1 d . . . . .
O1 O 0.61708(13) 0.35746(12) 0.77489(7) 0.0225(3) Uani 1 1 d . . . . .
O2 O 0.12192(14) 0.35483(14) 0.88361(8) 0.0267(3) Uani 1 1 d . . . . .
O3 O 0.07409(14) 0.56557(15) 0.75226(9) 0.0319(3) Uani 1 1 d . . . . .
O4 O 0.56683(13) 0.59221(11) 0.70938(7) 0.0190(2) Uani 1 1 d . . . . .
O5 O 0.52935(13) 0.60151(12) 0.86855(7) 0.0196(2) Uani 1 1 d . . . . .
O6 O 0.68445(15) 0.68584(15) 0.90430(8) 0.0316(3) Uani 1 1 d . . . . .
O7 O 0.3707(9) 0.3490(10) 0.7130(6) 0.0171(12) Uani 0.442(3) 1 d . . P A 1
O7' O 0.3377(8) 0.3564(8) 0.7034(5) 0.0203(10) Uani 0.558(3) 1 d . . P A 2
O9 O 0.32133(12) 0.50295(11) 0.82551(7) 0.0171(2) Uani 1 1 d . . . . .
H9O H 0.254104 0.456824 0.845094 0.036(7) Uiso 1 1 d R . . . .
N1 N 0.43591(18) 0.24262(14) 0.91382(9) 0.0255(3) Uani 1 1 d . . . . .
N2 N 0.29149(18) 0.72752(14) 0.70052(8) 0.0220(3) Uani 1 1 d . . . . .
N3 N 0.60069(16) 0.38182(15) 0.94246(8) 0.0228(3) Uani 1 1 d . . . . .
N4 N 0.32762(15) 0.56340(14) 0.61513(8) 0.0193(3) Uani 1 1 d . . . . .
C1 C 0.9603(2) 0.3896(2) 0.64493(12) 0.0336(5) Uani 1 1 d . . . . .
H1A H 1.048432 0.341173 0.629515 0.040 Uiso 1 1 calc R U . . .
C2 C 0.85600(19) 0.3332(2) 0.69978(10) 0.0243(4) Uani 1 1 d . . . . .
H2A H 0.873169 0.246718 0.722206 0.029 Uiso 1 1 calc R U . . .
C3 C 0.72684(17) 0.40417(17) 0.72143(9) 0.0188(3) Uani 1 1 d . . . . .
C4 C 0.6331(2) 0.22350(18) 0.80194(11) 0.0331(5) Uani 1 1 d . . . . .
H4A H 0.701553 0.197234 0.835720 0.040 Uiso 1 1 calc R U . . .
H4B H 0.667665 0.180113 0.759375 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4897(2) 0.19138(18) 0.84392(11) 0.0325(5) Uani 1 1 d . . . . .
H5A H 0.421625 0.224315 0.810169 0.039 Uiso 1 1 calc R U . . .
H5B H 0.494774 0.099036 0.857434 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2905(2) 0.20748(18) 0.95053(11) 0.0299(4) Uani 1 1 d . . . . .
H6A H 0.303233 0.117747 0.975357 0.036 Uiso 1 1 calc R U . . .
H6B H 0.250647 0.255499 0.990696 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1809(2) 0.2263(2) 0.90338(12) 0.0337(5) Uani 1 1 d . . . . .
H7A H 0.224411 0.194367 0.856978 0.040 Uiso 1 1 calc R U . . .
H7B H 0.104533 0.176859 0.931519 0.040 Uiso 1 1 calc R U . . .
C8 C 0.0248(2) 0.3705(3) 0.83465(12) 0.0372(5) Uani 1 1 d . . . . .
H8A H -0.055221 0.324439 0.860986 0.045 Uiso 1 1 calc R U . . .
H8B H 0.072742 0.335724 0.789731 0.045 Uiso 1 1 calc R U . . .
C9 C -0.0283(2) 0.5064(3) 0.81138(13) 0.0397(6) Uani 1 1 d . . . . .
H9A H -0.117590 0.516189 0.793890 0.048 Uiso 1 1 calc R U . . .
H9B H -0.047453 0.547202 0.854888 0.048 Uiso 1 1 calc R U . . .
C10 C 0.0385(2) 0.6990(2) 0.73137(16) 0.0429(6) Uani 1 1 d . . . . .
H10A H -0.055022 0.726351 0.760895 0.051 Uiso 1 1 calc R U . . .
H10B H 0.033736 0.723522 0.677487 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1493(2) 0.76125(19) 0.74613(12) 0.0289(4) Uani 1 1 d . . . . .
H11A H 0.121963 0.853341 0.734310 0.035 Uiso 1 1 calc R U . . .
H11B H 0.153487 0.735749 0.800063 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3981(2) 0.77229(17) 0.72818(10) 0.0234(4) Uani 1 1 d . . . . .
H12A H 0.384788 0.742769 0.783316 0.028 Uiso 1 1 calc R U . . .
H12B H 0.382570 0.865081 0.717331 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5477(2) 0.72681(17) 0.69261(11) 0.0274(4) Uani 1 1 d . . . . .
H13A H 0.564214 0.758797 0.637603 0.033 Uiso 1 1 calc R U . . .
H13B H 0.615179 0.757236 0.713091 0.033 Uiso 1 1 calc R U . . .
C14 C 0.70076(18) 0.53168(17) 0.68740(9) 0.0191(3) Uani 1 1 d . . . . .
C15 C 0.8064(2) 0.5878(2) 0.63439(11) 0.0283(4) Uani 1 1 d . . . . .
H15A H 0.790899 0.674752 0.612742 0.034 Uiso 1 1 calc R U . . .
C16 C 0.9360(2) 0.5151(2) 0.61310(13) 0.0376(5) Uani 1 1 d . . . . .
H16A H 1.008046 0.552959 0.576209 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5276(2) 0.18045(19) 0.97056(12) 0.0346(5) Uani 1 1 d . . . . .
H17A H 0.466246 0.154121 1.019968 0.042 Uiso 1 1 calc R U . . .
H17B H 0.585465 0.104070 0.955344 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6225(2) 0.2627(2) 0.97863(10) 0.0308(5) Uani 1 1 d . . . . .
C19 C 0.7239(3) 0.2256(2) 1.02360(11) 0.0432(7) Uani 1 1 d . . . . .
H19A H 0.741774 0.140766 1.048958 0.052 Uiso 1 1 calc R U . . .
C20 C 0.7975(3) 0.3136(3) 1.03058(12) 0.0478(7) Uani 1 1 d . . . . .
H20A H 0.866222 0.289470 1.061250 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7720(2) 0.4385(3) 0.99289(11) 0.0357(5) Uani 1 1 d . . . . .
H21A H 0.821841 0.500059 0.997602 0.043 Uiso 1 1 calc R U . . .
C22 C 0.67158(18) 0.4690(2) 0.94853(10) 0.0249(4) Uani 1 1 d . . . . .
C23 C 0.62677(18) 0.59680(19) 0.90363(10) 0.0222(4) Uani 1 1 d . . . . .
C24 C 0.2953(3) 0.78117(19) 0.61858(11) 0.0377(6) Uani 1 1 d . . . . .
H24A H 0.377473 0.826613 0.597407 0.045 Uiso 1 1 calc R U . . .
H24B H 0.208975 0.841970 0.612485 0.045 Uiso 1 1 calc R U . . .
C25 C 0.3054(2) 0.67995(19) 0.57617(11) 0.0259(4) Uani 1 1 d . . . . .
C26 C 0.2926(2) 0.7011(2) 0.50135(12) 0.0362(5) Uani 1 1 d . . . . .
H26A H 0.277309 0.783944 0.472740 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3026(2) 0.5984(2) 0.46974(12) 0.0355(5) Uani 1 1 d . . . . .
H27A H 0.294268 0.610917 0.418902 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3247(2) 0.4775(2) 0.51176(11) 0.0314(5) Uani 1 1 d . . . . .
H28A H 0.331324 0.406719 0.490550 0.038 Uiso 1 1 calc R U . . .
C29 C 0.33666(19) 0.46323(19) 0.58521(11) 0.0248(4) Uani 1 1 d . . . . .
C30 C 0.3792(6) 0.3349(7) 0.6473(4) 0.0147(11) Uani 0.442(3) 1 d . . P A 1
C30' C 0.3365(6) 0.3477(6) 0.6367(3) 0.0205(10) Uani 0.558(3) 1 d . . P A 2
Cl1 Cl 1.04387(4) 0.02485(4) 1.13050(2) 0.02025(9) Uani 1 1 d . . . . .
O10 O 1.06170(15) 0.15351(13) 1.09992(8) 0.0301(3) Uani 1 1 d . . . . .
O11 O 0.89658(15) 0.01207(14) 1.14492(8) 0.0298(3) Uani 1 1 d . . . . .
O12 O 1.09170(16) -0.01396(14) 1.20105(8) 0.0320(3) Uani 1 1 d . . . . .
O13 O 1.12492(19) -0.05273(16) 1.07970(10) 0.0426(4) Uani 1 1 d . . . . .
O1S O 0.6576(2) 0.91072(18) 0.80395(13) 0.0478(5) Uani 1 1 d . . . . .
H1S H 0.734(4) 0.924(3) 0.8041(19) 0.058(10) Uiso 1 1 d . . . . .
H2S H 0.658(3) 0.840(3) 0.8303(16) 0.037(7) Uiso 1 1 d . . . . .
O8 O 0.4119(4) 0.2333(3) 0.62582(17) 0.0186(6) Uani 0.442(3) 1 d . . P A 1
O2S O 0.4769(4) 1.0984(3) 0.50640(18) 0.0353(9) Uani 0.442(3) 1 d . . P A 1
O3S O 1.2045(6) 1.0851(5) 0.6985(3) 0.0557(14) Uani 0.442(3) 1 d . . P A 1
O4S O 0.2239(5) 1.1016(5) 0.4688(3) 0.0584(13) Uani 0.442(3) 1 d . . P A 1
O5S O 1.0421(5) 1.0408(5) 0.6068(3) 0.0548(12) Uani 0.442(3) 1 d . . P A 1
O6S O 0.7546(6) 1.0278(4) 0.6390(3) 0.0545(12) Uani 0.442(3) 1 d . . P A 1
O8' O 0.3344(4) 0.2497(3) 0.61644(16) 0.0327(7) Uani 0.558(3) 1 d . . P A 2
O2S' O 0.3533(4) 1.1365(3) 0.49140(17) 0.0465(9) Uani 0.558(3) 1 d . . P A 2
O3S' O 1.1485(4) 1.0773(3) 0.6806(2) 0.0420(8) Uani 0.558(3) 1 d . . P A 2
O4S' O 0.0787(4) 1.1463(3) 0.46458(19) 0.0506(9) Uani 0.558(3) 1 d . . P A 2
O5S' O 0.9370(4) 1.0456(3) 0.61097(18) 0.0470(9) Uani 0.558(3) 1 d . . P A 2
O6S' O 0.6418(4) 1.0525(3) 0.66859(17) 0.0472(9) Uani 0.558(3) 1 d . . P A 2


_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
Cu1 O9 1.8607(12) . ?
Cu1 N3 1.9157(15) . ?
Cu1 O5 2.0041(13) . ?
Cu1 N1 2.1540(16) . ?
Cu1 O1 2.4139(13) . ?
Cu2 O9 1.9015(12) . ?
Cu2 N4 1.9232(15) . ?
Cu2 O7 2.026(11) . ?
Cu2 O7' 2.036(9) . ?
Cu2 N2 2.0898(15) . ?
Cu2 O3 2.4242(14) . ?
O1 C3 1.378(2) . ?
O1 C4 1.442(2) . ?
O2 C7 1.428(3) . ?
O2 C8 1.438(2) . ?
O3 C10 1.433(3) . ?
O3 C9 1.433(3) . ?
O4 C14 1.378(2) . ?
O4 C13 1.436(2) . ?
O5 C23 1.275(2) . ?
O6 C23 1.239(2) . ?
O7 C30 1.261(12) . ?
O7' C30' 1.282(9) . ?
O9 H9O 0.8741 . ?
N1 C5 1.496(3) . ?
N1 C17 1.511(3) . ?
N1 C6 1.519(3) . ?
N2 C12 1.489(2) . ?
N2 C11 1.490(3) . ?
N2 C24 1.500(2) . ?
N3 C18 1.334(2) . ?
N3 C22 1.342(3) . ?
N4 C25 1.328(2) . ?
N4 C29 1.344(2) . ?
C1 C16 1.376(4) . ?
C1 C2 1.395(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.389(2) . ?
C2 H2A 0.9500 . ?
C3 C14 1.406(3) . ?
C4 C5 1.510(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.508(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.492(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.513(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.512(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.387(2) . ?
C15 C16 1.400(3) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.487(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.398(3) . ?
C19 C20 1.375(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.400(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.383(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.507(3) . ?
C24 C25 1.505(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.397(3) . ?
C26 C27 1.387(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.378(3) . ?
C28 H28A 0.9500 . ?
C29 C30' 1.406(6) . ?
C29 C30 1.659(7) . ?
C30 O8 1.249(8) . ?
C30' O8' 1.244(6) . ?
Cl1 O10 1.4342(14) . ?
Cl1 O13 1.4351(15) . ?
Cl1 O11 1.4435(14) . ?
Cl1 O12 1.4484(14) . ?
O1S H1S 0.80(4) . ?
O1S H2S 0.82(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
O9 Cu1 N3 173.59(6) . . ?
O9 Cu1 O5 95.39(5) . . ?
N3 Cu1 O5 81.27(6) . . ?
O9 Cu1 N1 101.27(6) . . ?
N3 Cu1 N1 81.89(7) . . ?
O5 Cu1 N1 163.13(6) . . ?
O9 Cu1 O1 92.14(5) . . ?
N3 Cu1 O1 93.92(5) . . ?
O5 Cu1 O1 102.18(5) . . ?
N1 Cu1 O1 80.02(5) . . ?
O9 Cu2 N4 177.14(6) . . ?
O9 Cu2 O7 96.3(3) . . ?
N4 Cu2 O7 84.6(3) . . ?
O9 Cu2 O7' 102.8(2) . . ?
N4 Cu2 O7' 77.7(2) . . ?
O9 Cu2 N2 97.32(5) . . ?
N4 Cu2 N2 81.82(6) . . ?
O7 Cu2 N2 166.3(3) . . ?
O7' Cu2 N2 158.19(18) . . ?
O9 Cu2 O3 85.68(5) . . ?
N4 Cu2 O3 91.49(6) . . ?
O7 Cu2 O3 101.8(3) . . ?
O7' Cu2 O3 93.1(2) . . ?
N2 Cu2 O3 79.88(6) . . ?
C3 O1 C4 116.59(14) . . ?
C3 O1 Cu1 131.64(11) . . ?
C4 O1 Cu1 103.42(10) . . ?
C7 O2 C8 110.95(16) . . ?
C10 O3 C9 114.03(18) . . ?
C10 O3 Cu2 103.60(12) . . ?
C9 O3 Cu2 133.93(14) . . ?
C14 O4 C13 116.87(14) . . ?
C23 O5 Cu1 114.95(12) . . ?
C30 O7 Cu2 112.4(7) . . ?
C30' O7' Cu2 116.7(6) . . ?
Cu1 O9 Cu2 129.49(6) . . ?
Cu1 O9 H9O 106.6 . . ?
Cu2 O9 H9O 103.8 . . ?
C5 N1 C17 109.83(15) . . ?
C5 N1 C6 109.48(17) . . ?
C17 N1 C6 105.30(15) . . ?
C5 N1 Cu1 104.72(11) . . ?
C17 N1 Cu1 107.50(13) . . ?
C6 N1 Cu1 119.82(12) . . ?
C12 N2 C11 108.80(14) . . ?
C12 N2 C24 111.67(17) . . ?
C11 N2 C24 110.93(16) . . ?
C12 N2 Cu2 108.72(11) . . ?
C11 N2 Cu2 106.13(12) . . ?
C24 N2 Cu2 110.41(11) . . ?
C18 N3 C22 122.22(18) . . ?
C18 N3 Cu1 121.18(15) . . ?
C22 N3 Cu1 116.60(12) . . ?
C25 N4 C29 122.08(16) . . ?
C25 N4 Cu2 120.61(12) . . ?
C29 N4 Cu2 117.03(13) . . ?
C16 C1 C2 120.15(19) . . ?
C16 C1 H1A 119.9 . . ?
C2 C1 H1A 119.9 . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
O1 C3 C2 124.12(17) . . ?
O1 C3 C14 115.72(15) . . ?
C2 C3 C14 120.15(16) . . ?
O1 C4 C5 107.04(15) . . ?
O1 C4 H4A 110.3 . . ?
C5 C4 H4A 110.3 . . ?
O1 C4 H4B 110.3 . . ?
C5 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
N1 C5 C4 113.8(2) . . ?
N1 C5 H5A 108.8 . . ?
C4 C5 H5A 108.8 . . ?
N1 C5 H5B 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 N1 119.65(16) . . ?
C7 C6 H6A 107.4 . . ?
N1 C6 H6A 107.4 . . ?
C7 C6 H6B 107.4 . . ?
N1 C6 H6B 107.4 . . ?
H6A C6 H6B 106.9 . . ?
O2 C7 C6 112.38(15) . . ?
O2 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
O2 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
O2 C8 C9 109.63(17) . . ?
O2 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
O2 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
O3 C9 C8 110.05(17) . . ?
O3 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
O3 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
O3 C10 C11 109.20(16) . . ?
O3 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
O3 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
N2 C11 C10 112.14(16) . . ?
N2 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N2 C12 C13 112.67(15) . . ?
N2 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
O4 C13 C12 107.69(15) . . ?
O4 C13 H13A 110.2 . . ?
C12 C13 H13A 110.2 . . ?
O4 C13 H13B 110.2 . . ?
C12 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
O4 C14 C15 124.33(18) . . ?
O4 C14 C3 115.83(14) . . ?
C15 C14 C3 119.83(17) . . ?
C14 C15 C16 119.3(2) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C1 C16 C15 120.84(19) . . ?
C1 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C18 C17 N1 113.48(16) . . ?
C18 C17 H17A 108.9 . . ?
N1 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
N1 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
N3 C18 C19 119.6(2) . . ?
N3 C18 C17 115.39(18) . . ?
C19 C18 C17 124.9(2) . . ?
C20 C19 C18 119.1(2) . . ?
C20 C19 H19A 120.5 . . ?
C18 C19 H19A 120.5 . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C22 C21 C20 117.7(2) . . ?
C22 C21 H21A 121.2 . . ?
C20 C21 H21A 121.2 . . ?
N3 C22 C21 121.0(2) . . ?
N3 C22 C23 112.40(15) . . ?
C21 C22 C23 126.6(2) . . ?
O6 C23 O5 126.35(18) . . ?
O6 C23 C22 118.89(17) . . ?
O5 C23 C22 114.75(17) . . ?
N2 C24 C25 111.30(16) . . ?
N2 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
N2 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N4 C25 C26 119.86(18) . . ?
N4 C25 C24 115.25(16) . . ?
C26 C25 C24 124.88(19) . . ?
C27 C26 C25 118.6(2) . . ?
C27 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
C28 C27 C26 120.52(19) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C29 C28 C27 117.98(18) . . ?
C29 C28 H28A 121.0 . . ?
C27 C28 H28A 121.0 . . ?
N4 C29 C28 121.0(2) . . ?
N4 C29 C30' 115.1(3) . . ?
C28 C29 C30' 123.1(3) . . ?
N4 C29 C30 108.4(3) . . ?
C28 C29 C30 130.2(3) . . ?
O8 C30 O7 125.9(8) . . ?
O8 C30 C29 117.8(5) . . ?
O7 C30 C29 116.3(7) . . ?
O8' C30' O7' 125.8(7) . . ?
O8' C30' C29 120.9(5) . . ?
O7' C30' C29 113.3(6) . . ?
O10 Cl1 O13 110.30(10) . . ?
O10 Cl1 O11 109.85(9) . . ?
O13 Cl1 O11 110.26(10) . . ?
O10 Cl1 O12 108.56(9) . . ?
O13 Cl1 O12 109.40(10) . . ?
O11 Cl1 O12 108.42(9) . . ?
H1S O1S H2S 100(3) . . ?

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
O5 Cu1 O9 Cu2 87.33(9) . . . . ?
N1 Cu1 O9 Cu2 -95.37(9) . . . . ?
O1 Cu1 O9 Cu2 -15.12(8) . . . . ?
C16 C1 C2 C3 0.8(3) . . . . ?
C4 O1 C3 C2 -8.4(3) . . . . ?
Cu1 O1 C3 C2 133.99(15) . . . . ?
C4 O1 C3 C14 170.58(16) . . . . ?
Cu1 O1 C3 C14 -47.0(2) . . . . ?
C1 C2 C3 O1 179.92(17) . . . . ?
C1 C2 C3 C14 1.0(3) . . . . ?
C3 O1 C4 C5 -166.16(17) . . . . ?
Cu1 O1 C4 C5 41.79(19) . . . . ?
C17 N1 C5 C4 -66.1(2) . . . . ?
C6 N1 C5 C4 178.75(16) . . . . ?
Cu1 N1 C5 C4 49.08(18) . . . . ?
O1 C4 C5 N1 -65.8(2) . . . . ?
C5 N1 C6 C7 -47.0(2) . . . . ?
C17 N1 C6 C7 -164.99(18) . . . . ?
Cu1 N1 C6 C7 73.9(2) . . . . ?
C8 O2 C7 C6 176.19(16) . . . . ?
N1 C6 C7 O2 -75.5(2) . . . . ?
C7 O2 C8 C9 -176.63(16) . . . . ?
C10 O3 C9 C8 -174.02(16) . . . . ?
Cu2 O3 C9 C8 -32.1(2) . . . . ?
O2 C8 C9 O3 79.69(19) . . . . ?
C9 O3 C10 C11 118.0(2) . . . . ?
Cu2 O3 C10 C11 -34.8(2) . . . . ?
C12 N2 C11 C10 -169.57(17) . . . . ?
C24 N2 C11 C10 67.2(2) . . . . ?
Cu2 N2 C11 C10 -52.74(19) . . . . ?
O3 C10 C11 N2 61.9(2) . . . . ?
C11 N2 C12 C13 172.04(15) . . . . ?
C24 N2 C12 C13 -65.18(19) . . . . ?
Cu2 N2 C12 C13 56.87(17) . . . . ?
C14 O4 C13 C12 -174.52(14) . . . . ?
N2 C12 C13 O4 -58.8(2) . . . . ?
C13 O4 C14 C15 -18.0(2) . . . . ?
C13 O4 C14 C3 163.15(15) . . . . ?
O1 C3 C14 O4 -2.8(2) . . . . ?
C2 C3 C14 O4 176.24(15) . . . . ?
O1 C3 C14 C15 178.24(16) . . . . ?
C2 C3 C14 C15 -2.7(3) . . . . ?
O4 C14 C15 C16 -176.14(17) . . . . ?
C3 C14 C15 C16 2.7(3) . . . . ?
C2 C1 C16 C15 -0.7(3) . . . . ?
C14 C15 C16 C1 -1.0(3) . . . . ?
C5 N1 C17 C18 105.66(19) . . . . ?
C6 N1 C17 C18 -136.55(17) . . . . ?
Cu1 N1 C17 C18 -7.73(19) . . . . ?
C22 N3 C18 C19 -1.1(3) . . . . ?
Cu1 N3 C18 C19 179.47(14) . . . . ?
C22 N3 C18 C17 175.44(16) . . . . ?
Cu1 N3 C18 C17 -4.0(2) . . . . ?
N1 C17 C18 N3 8.0(2) . . . . ?
N1 C17 C18 C19 -175.69(17) . . . . ?
N3 C18 C19 C20 1.1(3) . . . . ?
C17 C18 C19 C20 -175.04(19) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C18 N3 C22 C21 0.3(3) . . . . ?
Cu1 N3 C22 C21 179.74(14) . . . . ?
C18 N3 C22 C23 -178.96(15) . . . . ?
Cu1 N3 C22 C23 0.50(19) . . . . ?
C20 C21 C22 N3 0.5(3) . . . . ?
C20 C21 C22 C23 179.59(18) . . . . ?
Cu1 O5 C23 O6 179.06(15) . . . . ?
Cu1 O5 C23 C22 -1.66(19) . . . . ?
N3 C22 C23 O6 -179.86(16) . . . . ?
C21 C22 C23 O6 1.0(3) . . . . ?
N3 C22 C23 O5 0.8(2) . . . . ?
C21 C22 C23 O5 -178.38(17) . . . . ?
C12 N2 C24 C25 128.86(19) . . . . ?
C11 N2 C24 C25 -109.6(2) . . . . ?
Cu2 N2 C24 C25 7.8(2) . . . . ?
C29 N4 C25 C26 -0.9(3) . . . . ?
Cu2 N4 C25 C26 -174.62(16) . . . . ?
C29 N4 C25 C24 178.88(19) . . . . ?
Cu2 N4 C25 C24 5.2(3) . . . . ?
N2 C24 C25 N4 -8.5(3) . . . . ?
N2 C24 C25 C26 171.3(2) . . . . ?
N4 C25 C26 C27 0.5(3) . . . . ?
C24 C25 C26 C27 -179.3(2) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C25 N4 C29 C28 0.8(3) . . . . ?
Cu2 N4 C29 C28 174.70(14) . . . . ?
C25 N4 C29 C30' -169.7(3) . . . . ?
Cu2 N4 C29 C30' 4.2(3) . . . . ?
C25 N4 C29 C30 174.9(3) . . . . ?
Cu2 N4 C29 C30 -11.2(3) . . . . ?
C27 C28 C29 N4 -0.2(3) . . . . ?
C27 C28 C29 C30' 169.5(3) . . . . ?
C27 C28 C29 C30 -172.9(3) . . . . ?
Cu2 O7 C30 O8 175.4(5) . . . . ?
Cu2 O7 C30 C29 -7.1(8) . . . . ?
N4 C29 C30 O8 -170.1(4) . . . . ?
C28 C29 C30 O8 3.2(7) . . . . ?
N4 C29 C30 O7 12.2(7) . . . . ?
C28 C29 C30 O7 -174.4(6) . . . . ?
Cu2 O7' C30' O8' -176.5(4) . . . . ?
Cu2 O7' C30' C29 3.0(7) . . . . ?
N4 C29 C30' O8' 174.9(4) . . . . ?
C28 C29 C30' O8' 4.7(6) . . . . ?
N4 C29 C30' O7' -4.7(6) . . . . ?
C28 C29 C30' O7' -174.9(4) . . . . ?

_refine_diff_density_max         0.968
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.077



_vrf_PLAT043_cu2oh               
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PROBLEM: Calculated and Reported Mol. Weight Differ by ..      10.05 Check
RESPONSE: Hydrogen atoms for disordered water molecules were not located.
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