# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_lv576
_audit_block_doi                 10.5517/ccdc.csd.cc1zpl19
_database_code_depnum_ccdc_archive 'CCDC 1837991'
loop_
_audit_author_name
_audit_author_address
'Brian Skelton'
;University of Western Australia
Australia
;
_audit_update_record             
;
2018-04-18 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;

_audit_creation_date             2018-04-17T19:57:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C49 H76 Cl3 N3 Ni2 O23 Zn'
_chemical_formula_moiety         
;
C34 H47 N2 Ni2 O15, C13 H21 Cl2 N O6 Zn, 2(C H4 O), Cl
;

_chemical_formula_weight         1364.26

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.7587(3)
_cell_length_b                   14.0514(2)
_cell_length_c                   24.0434(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.607(2)
_cell_angle_gamma                90
_cell_volume                     5932.09(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15108
_cell_measurement_theta_min      2.8939
_cell_measurement_theta_max      67.184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             2848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 2 0.0263
1 0 -2 0.0792
-1 0 0 0.0189
1 0 0 0.0323
0 -1 1 0.4008
0 1 0 0.1619


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.135
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_T_max  0.94

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      0.0131821
_diffrn_orient_matrix_ub_12      -0.0407895
_diffrn_orient_matrix_ub_13      -0.0572179
_diffrn_orient_matrix_ub_21      0.0867369
_diffrn_orient_matrix_ub_22      0.0076124
_diffrn_orient_matrix_ub_23      0.0181828
_diffrn_orient_matrix_ub_31      0.0010911
_diffrn_orient_matrix_ub_32      -0.1014959
_diffrn_orient_matrix_ub_33      0.024364
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.1651
_diffrn_reflns_number            57005
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.654
_diffrn_reflns_theta_max         67.292
_diffrn_reflns_theta_full        67.292
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             10579
_reflns_number_gt                8295
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,  Version 1.171.35.21 
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies, Version 1.171.35.21 
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies, Version 1.171.35.21 
;
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_structure_solution    Sir92


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Hydroxyl and N-H hydrogen atoms were located and refined with N, O-H
 distances restrained to ideal values. Six reflections with poor agreement
were omitted from the refinement.
The largest peak is 1.02 Angstroms from Zn3; the deepest hole is 0.14
Angstroms from H71A.


;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0772P)²+11.3495P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10579
_refine_ls_number_parameters     795
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1627
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.587
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.111

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.07547(4) 0.44554(5) 0.82527(3) 0.02000(17) Uani 1 1 d . . . . .
Ni2 Ni 0.14369(4) 0.22710(5) 0.89480(3) 0.01953(17) Uani 1 1 d . . . . .
Zn3 Zn 0.60545(3) 0.38081(4) 0.76836(3) 0.02793(16) Uani 1 1 d . . . . .
Cl1 Cl 0.70783(6) 0.47683(8) 0.77175(5) 0.0334(3) Uani 1 1 d . . . . .
Cl2 Cl 0.54530(7) 0.35376(9) 0.68077(5) 0.0380(3) Uani 1 1 d . . . . .
Cl3 Cl 0.22795(6) 0.74942(8) 0.95651(5) 0.0309(2) Uani 1 1 d . . . . .
C11 C 0.1366(2) 0.4245(3) 0.71894(18) 0.0227(9) Uani 1 1 d . . . . .
O11 O 0.12129(16) 0.3809(2) 0.76479(12) 0.0224(6) Uani 1 1 d . . . . .
C12 C 0.1215(3) 0.5210(3) 0.70565(19) 0.0264(9) Uani 1 1 d . . . . .
C13 C 0.1366(3) 0.5578(4) 0.6540(2) 0.0336(11) Uani 1 1 d . . . . .
H13 H 0.125541 0.622707 0.645159 0.04 Uiso 1 1 calc R U . . .
C14 C 0.1671(3) 0.5019(4) 0.6163(2) 0.0339(11) Uani 1 1 d . . . . .
H14 H 0.175435 0.527274 0.581087 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1858(3) 0.4075(3) 0.62991(19) 0.0303(10) Uani 1 1 d . . . . .
H15 H 0.208562 0.368975 0.604566 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1712(2) 0.3705(3) 0.67978(19) 0.0253(9) Uani 1 1 d . . . . .
O16 O 0.18887(18) 0.2783(2) 0.69767(13) 0.0282(7) Uani 1 1 d . . . . .
C161 C 0.2232(3) 0.2178(4) 0.6605(2) 0.0413(12) Uani 1 1 d . . . . .
H16A H 0.189162 0.212056 0.62464 0.062 Uiso 1 1 calc R U . . .
H16B H 0.232049 0.154645 0.677583 0.062 Uiso 1 1 calc R U . . .
H16C H 0.271842 0.245228 0.653994 0.062 Uiso 1 1 calc R U . . .
C10 C 0.0946(2) 0.5916(3) 0.74317(18) 0.0240(9) Uani 1 1 d . . . . .
H10 H 0.089074 0.655187 0.729723 0.029 Uiso 1 1 calc R U . . .
N10 N 0.0780(2) 0.5756(2) 0.79216(15) 0.0225(7) Uani 1 1 d . . . . .
C101 C 0.0506(3) 0.6526(3) 0.82659(18) 0.0241(9) Uani 1 1 d . . . . .
C111 C 0.0617(3) 0.6157(3) 0.88753(18) 0.0258(9) Uani 1 1 d . . . . .
H11A H 0.116585 0.614606 0.902988 0.031 Uiso 1 1 calc R U . . .
H11B H 0.035477 0.658303 0.911263 0.031 Uiso 1 1 calc R U . . .
O111 O 0.03070(17) 0.5216(2) 0.88778(12) 0.0239(6) Uani 1 1 d D . . . .
H111 H 0.042(3) 0.492(4) 0.9180(15) 0.038(16) Uiso 1 1 d D . . . .
C112 C -0.0342(3) 0.6707(3) 0.80768(19) 0.0273(9) Uani 1 1 d . . . . .
H11C H -0.062783 0.610324 0.808545 0.033 Uiso 1 1 calc R U . . .
H11D H -0.053425 0.716053 0.833749 0.033 Uiso 1 1 calc R U . . .
O112 O -0.0460(2) 0.7089(2) 0.75166(13) 0.0317(7) Uani 1 1 d D . . . .
H112 H -0.072(3) 0.758(3) 0.751(3) 0.048(18) Uiso 1 1 d D . . . .
C113 C 0.0931(3) 0.7469(3) 0.8237(2) 0.0315(10) Uani 1 1 d . . . . .
H11E H 0.075223 0.777168 0.786931 0.038 Uiso 1 1 calc R U . . .
H11F H 0.079324 0.789738 0.853324 0.038 Uiso 1 1 calc R U . . .
O113 O 0.1729(2) 0.7394(2) 0.83039(14) 0.0343(8) Uani 1 1 d D . . . .
H113 H 0.187(4) 0.739(5) 0.8654(10) 0.051 Uiso 1 1 d D U . . .
C21 C 0.2616(2) 0.2949(3) 0.98651(18) 0.0213(8) Uani 1 1 d . . . . .
O21 O 0.20254(17) 0.3177(2) 0.94854(12) 0.0223(6) Uani 1 1 d . . . . .
C22 C 0.2910(2) 0.2018(3) 0.99665(18) 0.0219(9) Uani 1 1 d . . . . .
C23 C 0.3524(3) 0.1867(3) 1.04000(19) 0.0266(9) Uani 1 1 d . . . . .
H23 H 0.370739 0.123656 1.047143 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3869(3) 0.2594(3) 1.07226(19) 0.0279(10) Uani 1 1 d . . . . .
H24 H 0.428104 0.246905 1.101322 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3604(3) 0.3518(3) 1.06175(19) 0.0271(9) Uani 1 1 d . . . . .
H25 H 0.384159 0.402845 1.083565 0.033 Uiso 1 1 calc R U . . .
C26 C 0.2998(2) 0.3700(3) 1.01985(18) 0.0228(9) Uani 1 1 d . . . . .
O26 O 0.27153(18) 0.4587(2) 1.00531(13) 0.0276(7) Uani 1 1 d . . . . .
C261 C 0.3053(3) 0.5371(3) 1.0378(2) 0.0313(10) Uani 1 1 d . . . . .
H26A H 0.296337 0.530332 1.076866 0.047 Uiso 1 1 calc R U . . .
H26B H 0.282528 0.596726 1.022208 0.047 Uiso 1 1 calc R U . . .
H26C H 0.360247 0.538094 1.036693 0.047 Uiso 1 1 calc R U . . .
C20 C 0.2638(2) 0.1186(3) 0.96336(18) 0.0221(9) Uani 1 1 d . . . . .
H20 H 0.288871 0.060057 0.973584 0.026 Uiso 1 1 calc R U . . .
N20 N 0.2098(2) 0.1163(2) 0.92191(14) 0.0214(7) Uani 1 1 d . . . . .
C201 C 0.1880(3) 0.0262(3) 0.89200(18) 0.0243(9) Uani 1 1 d . . . . .
C211 C 0.1431(3) 0.0518(3) 0.83491(18) 0.0248(9) Uani 1 1 d . . . . .
H21A H 0.17767 0.077776 0.80999 0.03 Uiso 1 1 calc R U . . .
H21B H 0.11791 -0.005619 0.816882 0.03 Uiso 1 1 calc R U . . .
O211 O 0.08694(17) 0.1217(2) 0.84370(13) 0.0238(6) Uani 1 1 d D . . . .
H211 H 0.069(3) 0.144(4) 0.8118(13) 0.036(15) Uiso 1 1 d D . . . .
C212 C 0.1357(3) -0.0293(3) 0.92591(19) 0.0282(10) Uani 1 1 d . . . . .
H21C H 0.089296 0.008851 0.927773 0.034 Uiso 1 1 calc R U . . .
H21D H 0.119839 -0.089198 0.905836 0.034 Uiso 1 1 calc R U . . .
O212 O 0.1701(2) -0.0514(2) 0.98111(14) 0.0344(8) Uani 1 1 d D . . . .
H212 H 0.190(3) -0.105(3) 0.979(3) 0.051(19) Uiso 1 1 d D . . . .
C213 C 0.2570(3) -0.0346(3) 0.88217(19) 0.0274(10) Uani 1 1 d . . . . .
H21E H 0.2808 -0.062861 0.91829 0.033 Uiso 1 1 calc R U . . .
H21F H 0.239662 -0.087244 0.856006 0.033 Uiso 1 1 calc R U . . .
O213 O 0.31196(18) 0.0210(2) 0.85936(14) 0.0294(7) Uani 1 1 d D . . . .
H213 H 0.311(3) 0.015(4) 0.8246(9) 0.041(16) Uiso 1 1 d D . . . .
C31 C -0.0075(2) 0.3032(3) 0.88078(18) 0.0227(9) Uani 1 1 d . . . . .
O31 O 0.05939(16) 0.3205(2) 0.86436(12) 0.0215(6) Uani 1 1 d . . . . .
C32 C -0.0776(2) 0.3385(3) 0.85279(18) 0.0235(9) Uani 1 1 d . . . . .
C321 C -0.0847(3) 0.3954(3) 0.80212(19) 0.0262(9) Uani 1 1 d . . . . .
H321 H -0.135064 0.406543 0.783625 0.031 Uiso 1 1 calc R U . . .
O321 O -0.03336(17) 0.4306(2) 0.78041(13) 0.0252(6) Uani 1 1 d . . . . .
C33 C -0.1459(3) 0.3192(3) 0.8744(2) 0.0276(10) Uani 1 1 d . . . . .
H33 H -0.192844 0.342903 0.855218 0.033 Uiso 1 1 calc R U . . .
C34 C -0.1452(3) 0.2672(3) 0.9222(2) 0.0294(10) Uani 1 1 d . . . . .
H34 H -0.191312 0.255982 0.936774 0.035 Uiso 1 1 calc R U . . .
C35 C -0.0764(3) 0.2304(3) 0.94994(19) 0.0264(9) Uani 1 1 d . . . . .
H35 H -0.075687 0.194177 0.983391 0.032 Uiso 1 1 calc R U . . .
C36 C -0.0099(3) 0.2466(3) 0.92872(19) 0.0251(9) Uani 1 1 d . . . . .
O36 O 0.06091(17) 0.2103(2) 0.95099(12) 0.0259(6) Uani 1 1 d . . . . .
C361 C 0.0703(3) 0.1709(5) 1.0058(2) 0.0460(14) Uani 1 1 d . . . . .
H36A H 0.059982 0.219821 1.032759 0.069 Uiso 1 1 calc R U . . .
H36B H 0.122592 0.147772 1.015877 0.069 Uiso 1 1 calc R U . . .
H36C H 0.034661 0.117829 1.006821 0.069 Uiso 1 1 calc R U . . .
C41 C 0.2439(3) 0.5113(4) 0.8592(2) 0.0349(11) Uani 1 1 d . . . . .
H41A H 0.281039 0.525348 0.892631 0.052 Uiso 1 1 calc DR U . . .
H41B H 0.226451 0.570943 0.840435 0.052 Uiso 1 1 calc R U . . .
H41C H 0.267826 0.471449 0.833335 0.052 Uiso 1 1 calc R U . . .
O41 O 0.18082(17) 0.4623(2) 0.87552(13) 0.0238(6) Uani 1 1 d D . . . .
H41 H 0.1928(19) 0.423(3) 0.9011(18) 0.047(18) Uiso 1 1 d D . . . .
O51 O 0.20577(17) 0.2569(2) 0.83084(13) 0.0224(6) Uani 1 1 d D . . . .
H51 H 0.186(3) 0.290(3) 0.8050(15) 0.019(12) Uiso 1 1 d D . . . .
C51 C 0.2866(3) 0.2606(4) 0.8363(2) 0.0323(10) Uani 1 1 d . . . . .
H51A H 0.301774 0.275515 0.799738 0.049 Uiso 1 1 calc R U . . .
H51B H 0.307957 0.198817 0.849418 0.049 Uiso 1 1 calc R U . . .
H51C H 0.305856 0.309991 0.863556 0.049 Uiso 1 1 calc R U . . .
C61 C 0.5130(2) 0.4155(3) 0.85616(19) 0.0253(9) Uani 1 1 d . . . . .
O61 O 0.55074(18) 0.3525(2) 0.83169(13) 0.0296(7) Uani 1 1 d . . . . .
C62 C 0.4828(2) 0.3952(3) 0.90604(19) 0.0252(9) Uani 1 1 d . . . . .
C63 C 0.4443(3) 0.4672(3) 0.9326(2) 0.0296(10) Uani 1 1 d . . . . .
H63 H 0.42461 0.453143 0.966333 0.035 Uiso 1 1 calc R U . . .
C64 C 0.4355(3) 0.5566(3) 0.9098(2) 0.0300(10) Uani 1 1 d . . . . .
H64 H 0.410197 0.604451 0.927841 0.036 Uiso 1 1 calc R U . . .
C65 C 0.4639(2) 0.5775(3) 0.8598(2) 0.0280(10) Uani 1 1 d . . . . .
H65 H 0.457107 0.639491 0.844031 0.034 Uiso 1 1 calc R U . . .
C66 C 0.5014(2) 0.5095(3) 0.83341(19) 0.0255(9) Uani 1 1 d . . . . .
O66 O 0.53163(19) 0.5204(2) 0.78477(14) 0.0313(7) Uani 1 1 d . . . . .
C661 C 0.5336(3) 0.6142(3) 0.7617(2) 0.0375(11) Uani 1 1 d . . . . .
H66A H 0.481514 0.637821 0.751277 0.056 Uiso 1 1 calc R U . . .
H66B H 0.559047 0.612211 0.728221 0.056 Uiso 1 1 calc R U . . .
H66C H 0.561727 0.656694 0.78976 0.056 Uiso 1 1 calc R U . . .
C60 C 0.4952(2) 0.3048(3) 0.93369(19) 0.0270(9) Uani 1 1 d . . . . .
H60 H 0.474188 0.294122 0.967218 0.032 Uiso 1 1 calc R U . . .
N60 N 0.5339(2) 0.2376(3) 0.91477(16) 0.0247(8) Uani 1 1 d D . . . .
H60N H 0.551(3) 0.242(3) 0.8822(12) 0.019(12) Uiso 1 1 d D . . . .
C601 C 0.5586(3) 0.1472(3) 0.94250(19) 0.0260(9) Uani 1 1 d . . . . .
C611 C 0.6380(3) 0.1277(3) 0.92680(19) 0.0274(9) Uani 1 1 d . . . . .
H61A H 0.674564 0.175181 0.945412 0.033 Uiso 1 1 calc R U . . .
H61B H 0.655464 0.063801 0.940566 0.033 Uiso 1 1 calc R U . . .
O611 O 0.63694(19) 0.1322(2) 0.86769(14) 0.0304(7) Uani 1 1 d D . . . .
H611 H 0.624(3) 0.081(3) 0.851(2) 0.042(17) Uiso 1 1 d D . . . .
C612 C 0.5035(3) 0.0675(3) 0.9205(2) 0.0292(10) Uani 1 1 d . . . . .
H61C H 0.500981 0.061643 0.879246 0.035 Uiso 1 1 calc R U . . .
H61D H 0.52181 0.006246 0.937862 0.035 Uiso 1 1 calc R U . . .
O612 O 0.43046(19) 0.0880(3) 0.93372(15) 0.0357(8) Uani 1 1 d D . . . .
H612 H 0.396(3) 0.072(5) 0.908(2) 0.054 Uiso 1 1 d D U . . .
C613 C 0.5626(3) 0.1558(3) 1.00671(19) 0.0289(10) Uani 1 1 d . . . . .
H63E H 0.510347 0.152755 1.016224 0.035 Uiso 1 1 calc R U . . .
H63F H 0.591395 0.100842 1.024851 0.035 Uiso 1 1 calc R U . . .
O613 O 0.5978(2) 0.2413(2) 1.02897(15) 0.0350(8) Uani 1 1 d D . . . .
H613 H 0.6461(13) 0.236(5) 1.037(3) 0.06(2) Uiso 1 1 d D . . . .
O71 O 0.6613(3) 0.2520(3) 0.78629(19) 0.0535(12) Uani 1 1 d D . . . .
H71 H 0.652(5) 0.223(5) 0.815(2) 0.08 Uiso 1 1 d D U . . .
C71 C 0.7113(3) 0.2117(4) 0.7523(2) 0.0393(12) Uani 1 1 d . . . . .
H71A H 0.730995 0.151195 0.76871 0.059 Uiso 1 1 calc R U . . .
H71B H 0.683714 0.200515 0.71442 0.059 Uiso 1 1 calc R U . . .
H71C H 0.75372 0.255452 0.750188 0.059 Uiso 1 1 calc R U . . .
O81 O 0.3913(2) 0.4609(3) 0.67607(17) 0.0463(9) Uani 1 1 d D . . . .
H81 H 0.432(2) 0.430(4) 0.673(3) 0.053(19) Uiso 1 1 d D . . . .
C81 C 0.3577(4) 0.4299(5) 0.7224(3) 0.0554(16) Uani 1 1 d . . . . .
H81A H 0.39114 0.446096 0.75735 0.083 Uiso 1 1 calc R U . . .
H81B H 0.350371 0.360846 0.720261 0.083 Uiso 1 1 calc R U . . .
H81C H 0.308371 0.461369 0.7218 0.083 Uiso 1 1 calc R U . . .
O91 O 0.08769(18) 0.4355(2) 0.98366(13) 0.0262(7) Uani 1 1 d D . . . .
C91 C 0.1075(3) 0.5067(4) 1.0252(2) 0.0377(11) Uani 1 1 d . . . . .
H91A H 0.130632 0.476792 1.060479 0.057 Uiso 1 1 calc R U . . .
H91B H 0.061553 0.541397 1.031402 0.057 Uiso 1 1 calc R U . . .
H91C H 0.143837 0.551136 1.012446 0.057 Uiso 1 1 calc R U . . .
H91 H 0.127(2) 0.405(4) 0.980(2) 0.042(17) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O11 1.989(3) . ?
Ni1 N10 1.997(4) . ?
Ni1 O31 2.033(3) . ?
Ni1 O321 2.078(3) . ?
Ni1 O41 2.083(3) . ?
Ni1 O111 2.096(3) . ?
Ni2 O21 1.995(3) . ?
Ni2 N20 2.000(4) . ?
Ni2 O31 2.043(3) . ?
Ni2 O51 2.065(3) . ?
Ni2 O211 2.085(3) . ?
Ni2 O36 2.153(3) . ?
Zn3 O61 1.966(3) . ?
Zn3 O71 2.078(4) . ?
Zn3 Cl2 2.2465(13) . ?
Zn3 Cl1 2.2558(13) . ?
Zn3 O66 2.425(3) . ?
C11 O11 1.324(5) . ?
C11 C12 1.410(6) . ?
C11 C16 1.418(6) . ?
C12 C13 1.407(7) . ?
C12 C10 1.468(7) . ?
C13 C14 1.372(7) . ?
C13 H13 0.95 . ?
C14 C15 1.394(7) . ?
C14 H14 0.95 . ?
C15 C16 1.367(7) . ?
C15 H15 0.95 . ?
C16 O16 1.386(5) . ?
O16 C161 1.434(6) . ?
C161 H16A 0.98 . ?
C161 H16B 0.98 . ?
C161 H16C 0.98 . ?
C10 N10 1.277(6) . ?
C10 H10 0.95 . ?
N10 C101 1.486(6) . ?
C101 C112 1.528(6) . ?
C101 C113 1.532(6) . ?
C101 C111 1.539(6) . ?
C111 O111 1.433(5) . ?
C111 H11A 0.99 . ?
C111 H11B 0.99 . ?
O111 H111 0.84(2) . ?
C112 O112 1.436(5) . ?
C112 H11C 0.99 . ?
C112 H11D 0.99 . ?
O112 H112 0.83(2) . ?
C113 O113 1.406(6) . ?
C113 H11E 0.99 . ?
C113 H11F 0.99 . ?
O113 H113 0.84(2) . ?
C21 O21 1.322(5) . ?
C21 C22 1.416(6) . ?
C21 C26 1.433(6) . ?
C22 C23 1.408(6) . ?
C22 C20 1.458(6) . ?
C23 C24 1.370(7) . ?
C23 H23 0.95 . ?
C24 C25 1.391(7) . ?
C24 H24 0.95 . ?
C25 C26 1.384(6) . ?
C25 H25 0.95 . ?
C26 O26 1.369(5) . ?
O26 C261 1.430(5) . ?
C261 H26A 0.98 . ?
C261 H26B 0.98 . ?
C261 H26C 0.98 . ?
C20 N20 1.275(6) . ?
C20 H20 0.95 . ?
N20 C201 1.479(5) . ?
C201 C211 1.524(6) . ?
C201 C212 1.537(6) . ?
C201 C213 1.540(6) . ?
C211 O211 1.438(5) . ?
C211 H21A 0.99 . ?
C211 H21B 0.99 . ?
O211 H211 0.84(2) . ?
C212 O212 1.410(6) . ?
C212 H21C 0.99 . ?
C212 H21D 0.99 . ?
O212 H212 0.84(2) . ?
C213 O213 1.422(6) . ?
C213 H21E 0.99 . ?
C213 H21F 0.99 . ?
O213 H213 0.84(2) . ?
C31 O31 1.329(5) . ?
C31 C36 1.406(6) . ?
C31 C32 1.414(6) . ?
C32 C33 1.415(6) . ?
C32 C321 1.446(6) . ?
C321 O321 1.222(6) . ?
C321 H321 0.95 . ?
C33 C34 1.361(7) . ?
C33 H33 0.95 . ?
C34 C35 1.401(7) . ?
C34 H34 0.95 . ?
C35 C36 1.373(7) . ?
C35 H35 0.95 . ?
C36 O36 1.388(5) . ?
O36 C361 1.417(6) . ?
C361 H36A 0.98 . ?
C361 H36B 0.98 . ?
C361 H36C 0.98 . ?
C41 O41 1.419(6) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
O41 H41 0.83(2) . ?
O51 C51 1.423(5) . ?
O51 H51 0.81(2) . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C61 O61 1.303(6) . ?
C61 C62 1.414(7) . ?
C61 C66 1.432(6) . ?
C62 C63 1.425(6) . ?
C62 C60 1.435(7) . ?
C63 C64 1.371(7) . ?
C63 H63 0.95 . ?
C64 C65 1.401(7) . ?
C64 H64 0.95 . ?
C65 C66 1.374(7) . ?
C65 H65 0.95 . ?
C66 O66 1.367(6) . ?
O66 C661 1.432(6) . ?
C661 H66A 0.98 . ?
C661 H66B 0.98 . ?
C661 H66C 0.98 . ?
C60 N60 1.290(6) . ?
C60 H60 0.95 . ?
N60 C601 1.471(6) . ?
N60 H60N 0.881(19) . ?
C601 C612 1.529(6) . ?
C601 C611 1.538(6) . ?
C601 C613 1.539(6) . ?
C611 O611 1.420(6) . ?
C611 H61A 0.99 . ?
C611 H61B 0.99 . ?
O611 H611 0.84(2) . ?
C612 O612 1.410(6) . ?
C612 H61C 0.99 . ?
C612 H61D 0.99 . ?
O612 H612 0.83(2) . ?
C613 O613 1.421(6) . ?
C613 H63E 0.99 . ?
C613 H63F 0.99 . ?
O613 H613 0.85(2) . ?
O71 C71 1.411(6) . ?
O71 H71 0.84(2) . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
O81 C81 1.408(7) . ?
O81 H81 0.84(2) . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
O91 C91 1.421(6) . ?
O91 H91 0.84(2) . ?
C91 H91A 0.98 . ?
C91 H91B 0.98 . ?
C91 H91C 0.98 . ?

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
O11 Ni1 N10 95.19(14) . . ?
O11 Ni1 O31 92.56(12) . . ?
N10 Ni1 O31 171.32(14) . . ?
O11 Ni1 O321 91.43(12) . . ?
N10 Ni1 O321 87.70(13) . . ?
O31 Ni1 O321 88.20(12) . . ?
O11 Ni1 O41 92.61(12) . . ?
N10 Ni1 O41 93.21(13) . . ?
O31 Ni1 O41 90.34(12) . . ?
O321 Ni1 O41 175.77(13) . . ?
O11 Ni1 O111 176.34(12) . . ?
N10 Ni1 O111 81.51(14) . . ?
O31 Ni1 O111 90.84(12) . . ?
O321 Ni1 O111 90.03(12) . . ?
O41 Ni1 O111 86.02(12) . . ?
O21 Ni2 N20 93.48(13) . . ?
O21 Ni2 O31 96.13(12) . . ?
N20 Ni2 O31 168.62(13) . . ?
O21 Ni2 O51 93.82(12) . . ?
N20 Ni2 O51 92.72(13) . . ?
O31 Ni2 O51 92.70(12) . . ?
O21 Ni2 O211 174.41(12) . . ?
N20 Ni2 O211 81.24(13) . . ?
O31 Ni2 O211 88.94(12) . . ?
O51 Ni2 O211 88.28(12) . . ?
O21 Ni2 O36 90.26(12) . . ?
N20 Ni2 O36 97.64(13) . . ?
O31 Ni2 O36 76.28(11) . . ?
O51 Ni2 O36 168.62(12) . . ?
O211 Ni2 O36 88.65(12) . . ?
O61 Zn3 O71 86.52(13) . . ?
O61 Zn3 Cl2 118.11(11) . . ?
O71 Zn3 Cl2 101.10(15) . . ?
O61 Zn3 Cl1 125.60(11) . . ?
O71 Zn3 Cl1 98.97(14) . . ?
Cl2 Zn3 Cl1 113.75(5) . . ?
O61 Zn3 O66 72.28(12) . . ?
O71 Zn3 O66 157.53(13) . . ?
Cl2 Zn3 O66 95.55(9) . . ?
Cl1 Zn3 O66 87.86(9) . . ?
O11 C11 C12 125.3(4) . . ?
O11 C11 C16 118.0(4) . . ?
C12 C11 C16 116.8(4) . . ?
C11 O11 Ni1 123.7(3) . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 C10 114.6(4) . . ?
C11 C12 C10 125.4(4) . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.5(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120 . . ?
C14 C15 H15 120 . . ?
C15 C16 O16 124.3(4) . . ?
C15 C16 C11 122.4(4) . . ?
O16 C16 C11 113.2(4) . . ?
C16 O16 C161 117.3(4) . . ?
O16 C161 H16A 109.5 . . ?
O16 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
O16 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
N10 C10 C12 126.2(4) . . ?
N10 C10 H10 116.9 . . ?
C12 C10 H10 116.9 . . ?
C10 N10 C101 121.7(4) . . ?
C10 N10 Ni1 123.4(3) . . ?
C101 N10 Ni1 114.5(3) . . ?
N10 C101 C112 110.2(3) . . ?
N10 C101 C113 113.6(4) . . ?
C112 C101 C113 108.2(4) . . ?
N10 C101 C111 106.2(3) . . ?
C112 C101 C111 108.6(4) . . ?
C113 C101 C111 109.9(4) . . ?
O111 C111 C101 108.7(3) . . ?
O111 C111 H11A 110 . . ?
C101 C111 H11A 110 . . ?
O111 C111 H11B 110 . . ?
C101 C111 H11B 110 . . ?
H11A C111 H11B 108.3 . . ?
C111 O111 Ni1 106.3(2) . . ?
C111 O111 H111 115(4) . . ?
Ni1 O111 H111 107(4) . . ?
O112 C112 C101 109.9(4) . . ?
O112 C112 H11C 109.7 . . ?
C101 C112 H11C 109.7 . . ?
O112 C112 H11D 109.7 . . ?
C101 C112 H11D 109.7 . . ?
H11C C112 H11D 108.2 . . ?
C112 O112 H112 109(5) . . ?
O113 C113 C101 115.1(4) . . ?
O113 C113 H11E 108.5 . . ?
C101 C113 H11E 108.5 . . ?
O113 C113 H11F 108.5 . . ?
C101 C113 H11F 108.5 . . ?
H11E C113 H11F 107.5 . . ?
C113 O113 H113 105(5) . . ?
O21 C21 C22 125.2(4) . . ?
O21 C21 C26 117.9(4) . . ?
C22 C21 C26 116.9(4) . . ?
C21 O21 Ni2 125.2(3) . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 C20 116.2(4) . . ?
C21 C22 C20 124.3(4) . . ?
C24 C23 C22 122.5(4) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 118.9(4) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
O26 C26 C25 124.8(4) . . ?
O26 C26 C21 113.8(4) . . ?
C25 C26 C21 121.5(4) . . ?
C26 O26 C261 117.0(3) . . ?
O26 C261 H26A 109.5 . . ?
O26 C261 H26B 109.5 . . ?
H26A C261 H26B 109.5 . . ?
O26 C261 H26C 109.5 . . ?
H26A C261 H26C 109.5 . . ?
H26B C261 H26C 109.5 . . ?
N20 C20 C22 126.7(4) . . ?
N20 C20 H20 116.6 . . ?
C22 C20 H20 116.6 . . ?
C20 N20 C201 120.9(4) . . ?
C20 N20 Ni2 124.8(3) . . ?
C201 N20 Ni2 114.2(3) . . ?
N20 C201 C211 107.4(3) . . ?
N20 C201 C212 108.1(4) . . ?
C211 C201 C212 108.7(4) . . ?
N20 C201 C213 113.1(4) . . ?
C211 C201 C213 108.3(4) . . ?
C212 C201 C213 111.0(4) . . ?
O211 C211 C201 108.1(3) . . ?
O211 C211 H21A 110.1 . . ?
C201 C211 H21A 110.1 . . ?
O211 C211 H21B 110.1 . . ?
C201 C211 H21B 110.1 . . ?
H21A C211 H21B 108.4 . . ?
C211 O211 Ni2 106.7(2) . . ?
C211 O211 H211 107(4) . . ?
Ni2 O211 H211 111(4) . . ?
O212 C212 C201 113.6(4) . . ?
O212 C212 H21C 108.8 . . ?
C201 C212 H21C 108.8 . . ?
O212 C212 H21D 108.8 . . ?
C201 C212 H21D 108.8 . . ?
H21C C212 H21D 107.7 . . ?
C212 O212 H212 105(5) . . ?
O213 C213 C201 111.2(3) . . ?
O213 C213 H21E 109.4 . . ?
C201 C213 H21E 109.4 . . ?
O213 C213 H21F 109.4 . . ?
C201 C213 H21F 109.4 . . ?
H21E C213 H21F 108 . . ?
C213 O213 H213 114(4) . . ?
O31 C31 C36 119.1(4) . . ?
O31 C31 C32 123.8(4) . . ?
C36 C31 C32 117.1(4) . . ?
C31 O31 Ni1 119.3(3) . . ?
C31 O31 Ni2 114.5(3) . . ?
Ni1 O31 Ni2 125.10(14) . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 C321 123.7(4) . . ?
C33 C32 C321 116.3(4) . . ?
O321 C321 C32 127.4(4) . . ?
O321 C321 H321 116.3 . . ?
C32 C321 H321 116.3 . . ?
C321 O321 Ni1 121.0(3) . . ?
C34 C33 C32 120.9(4) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120 . . ?
C34 C35 H35 120 . . ?
C35 C36 O36 125.1(4) . . ?
C35 C36 C31 122.1(4) . . ?
O36 C36 C31 112.7(4) . . ?
C36 O36 C361 118.4(4) . . ?
C36 O36 Ni2 112.4(3) . . ?
C361 O36 Ni2 129.1(3) . . ?
O36 C361 H36A 109.5 . . ?
O36 C361 H36B 109.5 . . ?
H36A C361 H36B 109.5 . . ?
O36 C361 H36C 109.5 . . ?
H36A C361 H36C 109.5 . . ?
H36B C361 H36C 109.5 . . ?
O41 C41 H41A 109.5 . . ?
O41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O41 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 O41 Ni1 124.9(3) . . ?
C41 O41 H41 114(2) . . ?
Ni1 O41 H41 117.4(18) . . ?
C51 O51 Ni2 125.6(3) . . ?
C51 O51 H51 111(3) . . ?
Ni2 O51 H51 118(3) . . ?
O51 C51 H51A 109.5 . . ?
O51 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O51 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O61 C61 C62 122.1(4) . . ?
O61 C61 C66 120.6(4) . . ?
C62 C61 C66 117.3(4) . . ?
C61 O61 Zn3 124.0(3) . . ?
C61 C62 C63 120.4(4) . . ?
C61 C62 C60 121.4(4) . . ?
C63 C62 C60 118.1(4) . . ?
C64 C63 C62 120.2(5) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 120.2(4) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C66 C65 C64 120.7(4) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
O66 C66 C65 126.6(4) . . ?
O66 C66 C61 112.2(4) . . ?
C65 C66 C61 121.2(4) . . ?
C66 O66 C661 118.1(4) . . ?
C66 O66 Zn3 109.8(2) . . ?
C661 O66 Zn3 129.5(3) . . ?
O66 C661 H66A 109.5 . . ?
O66 C661 H66B 109.5 . . ?
H66A C661 H66B 109.5 . . ?
O66 C661 H66C 109.5 . . ?
H66A C661 H66C 109.5 . . ?
H66B C661 H66C 109.5 . . ?
N60 C60 C62 122.5(4) . . ?
N60 C60 H60 118.7 . . ?
C62 C60 H60 118.7 . . ?
C60 N60 C601 127.7(4) . . ?
C60 N60 H60N 122(3) . . ?
C601 N60 H60N 111(3) . . ?
N60 C601 C612 110.1(4) . . ?
N60 C601 C611 105.4(4) . . ?
C612 C601 C611 110.4(4) . . ?
N60 C601 C613 110.7(4) . . ?
C612 C601 C613 109.6(4) . . ?
C611 C601 C613 110.7(4) . . ?
O611 C611 C601 111.2(4) . . ?
O611 C611 H61A 109.4 . . ?
C601 C611 H61A 109.4 . . ?
O611 C611 H61B 109.4 . . ?
C601 C611 H61B 109.4 . . ?
H61A C611 H61B 108 . . ?
C611 O611 H611 114(4) . . ?
O612 C612 C601 109.6(4) . . ?
O612 C612 H61C 109.7 . . ?
C601 C612 H61C 109.7 . . ?
O612 C612 H61D 109.7 . . ?
C601 C612 H61D 109.7 . . ?
H61C C612 H61D 108.2 . . ?
C612 O612 H612 112(5) . . ?
O613 C613 C601 113.3(4) . . ?
O613 C613 H63E 108.9 . . ?
C601 C613 H63E 108.9 . . ?
O613 C613 H63F 108.9 . . ?
C601 C613 H63F 108.9 . . ?
H63E C613 H63F 107.7 . . ?
C613 O613 H613 113(5) . . ?
C71 O71 Zn3 123.5(3) . . ?
C71 O71 H71 120(6) . . ?
Zn3 O71 H71 117(6) . . ?
O71 C71 H71A 109.5 . . ?
O71 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O71 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C81 O81 H81 112(5) . . ?
O81 C81 H81A 109.5 . . ?
O81 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O81 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C91 O91 H91 109(4) . . ?
O91 C91 H91A 109.5 . . ?
O91 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
O91 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?

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
_geom_hbond_publ_flag
O113 H113 Cl3 0.84(2) 2.21(2) 3.047(4) 176(6) . yes
N60 H60N O61 0.881(19) 1.97(4) 2.620(5) 130(4) . yes
O612 H612 O213 0.83(2) 1.90(2) 2.717(5) 170(7) . yes
O71 H71 O611 0.84(2) 1.84(3) 2.666(5) 166(8) . yes
O111 H111 O91 0.84(2) 1.84(2) 2.666(4) 168(6) . yes
O112 H112 O11 0.83(2) 1.95(3) 2.762(4) 166(6) 2_556 yes
O211 H211 O112 0.84(2) 1.77(2) 2.605(4) 169(6) 2_546 yes
O212 H212 Cl3 0.84(2) 2.24(2) 3.069(4) 168(6) 1_545 yes
O213 H213 Cl1 0.84(2) 2.35(2) 3.180(3) 171(6) 2_646 yes
O41 H41 O21 0.83(2) 1.86(2) 2.676(4) 167(3) . yes
O51 H51 O11 0.81(2) 1.89(3) 2.664(4) 160(5) . yes
O611 H611 O81 0.84(2) 1.82(2) 2.645(5) 170(6) 2_646 yes
O613 H613 Cl3 0.85(2) 2.23(3) 3.064(4) 167(6) 3_667 yes
O81 H81 Cl2 0.84(2) 2.27(2) 3.108(4) 171(6) . yes
O91 H91 O21 0.84(2) 2.04(3) 2.850(4) 163(6) . yes
C111 H11A O41 0.99 2.56 3.064(5) 111.6 . yes
O111 H111 O91 0.84(2) 1.84(2) 2.666(4) 168(6) . yes
C112 H11D O16 0.99 2.56 3.122(6) 115.5 2_556 yes
O112 H112 O11 0.83(2) 1.95(3) 2.762(4) 166(6) 2_556 yes
O112 H112 O16 0.83(2) 2.58(5) 3.130(5) 125(5) 2_556 yes
O113 H113 Cl3 0.84(2) 2.21(2) 3.047(4) 176(6) . yes
C261 H26B Cl3 0.98 2.75 3.715(5) 167.3 . yes
C211 H21A O51 0.99 2.6 3.097(5) 111 . yes
O211 H211 O112 0.84(2) 1.77(2) 2.605(4) 169(6) 2_546 yes
O212 H212 Cl3 0.84(2) 2.24(2) 3.069(4) 168(6) 1_545 yes
O213 H213 Cl1 0.84(2) 2.35(2) 3.180(3) 171(6) 2_646 yes
C41 H41B O113 0.98 2.55 3.476(6) 157.8 . yes
O41 H41 O21 0.83(2) 1.86(2) 2.676(4) 167(3) . yes
O51 H51 O11 0.81(2) 1.89(3) 2.664(4) 160(5) . yes
O51 H51 O16 0.81(2) 2.59(4) 3.185(4) 131(4) . yes
C51 H51B O213 0.98 2.51 3.431(6) 156.4 . yes
N60 H60N O61 0.881(19) 1.97(4) 2.620(5) 130(4) . yes
O611 H611 O81 0.84(2) 1.82(2) 2.645(5) 170(6) 2_646 yes
O612 H612 O213 0.83(2) 1.90(2) 2.717(5) 170(7) . yes
O613 H613 Cl3 0.85(2) 2.23(3) 3.064(4) 167(6) 3_667 yes
O71 H71 O611 0.84(2) 1.84(3) 2.666(5) 166(8) . yes
C71 H71C O113 0.98 2.5 3.092(6) 118.5 2_646 yes
O81 H81 Cl2 0.84(2) 2.27(2) 3.108(4) 171(6) . yes
O91 H91 O21 0.84(2) 2.04(3) 2.850(4) 163(6) . yes


#===END
####################################################################### 
# 
# 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_lv661f
_database_code_depnum_ccdc_archive 'CCDC 1898552'
loop_
_audit_author_name
_audit_author_address
'Brian Skelton'
;University of Western Australia
Australia
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;

_audit_creation_date             2019-02-20T15:05:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C30 H48 Cl2 N6 Ni2 O12 Zn2'
_chemical_formula_moiety         'C24 H34 Cl2 N4 Ni2 O10 Zn2, 2(C3 H7 N O)'
_chemical_formula_weight         1003.8

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9536(4)
_cell_length_b                   9.8327(4)
_cell_length_c                   13.4081(5)
_cell_angle_alpha                99.742(3)
_cell_angle_beta                 104.655(4)
_cell_angle_gamma                113.637(4)
_cell_volume                     996.23(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    10676
_cell_measurement_theta_min      2.624
_cell_measurement_theta_max      36.399

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             516
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1362
0 0 -1 0.1362
0 1 -1 0.1441
0 -5 3 0.15
-5 1 3 0.0772
5 -2 -1 0.0621
5 -3 -1 0.0636


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.319
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
       CrysAlisPro, Agilent Technologies. Version 1.171.37.31
;
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_T_max  0.735

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      180(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      0.0495779
_diffrn_orient_matrix_ub_12      0.0725918
_diffrn_orient_matrix_ub_13      0.0415795
_diffrn_orient_matrix_ub_21      0.0328952
_diffrn_orient_matrix_ub_22      -0.0361257
_diffrn_orient_matrix_ub_23      0.0349629
_diffrn_orient_matrix_ub_31      0.0708699
_diffrn_orient_matrix_ub_32      0.0162837
_diffrn_orient_matrix_ub_33      -0.0186508
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_number            29860
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.374
_diffrn_reflns_theta_max         37.634
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.96
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.96
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.96
_reflns_Friedel_coverage         0
_reflns_number_total             10146
_reflns_number_gt                7588
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 
;
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+0.2200P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10146
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.01662(2) 0.44138(2) 0.68644(2) 0.02666(5) Uani 1 1 d . . . . .
Ni1 Ni 0.13856(2) 0.67590(2) 0.55874(2) 0.02118(4) Uani 1 1 d . . . . .
Cl1 Cl 0.16870(7) 0.37431(5) 0.80748(4) 0.04461(11) Uani 1 1 d . . . . .
O1 O 0.11029(12) 0.45606(11) 0.55890(8) 0.02342(18) Uani 1 1 d . . . . .
C2 C 0.26769(19) 0.45008(17) 0.56474(14) 0.0295(3) Uani 1 1 d . . . . .
H2A H 0.278966 0.43788 0.492594 0.035 Uiso 1 1 calc R U . . .
H2B H 0.267417 0.359726 0.588088 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4207(2) 0.60141(19) 0.64612(14) 0.0321(3) Uani 1 1 d . . . . .
H3A H 0.424192 0.600555 0.720386 0.039 Uiso 1 1 calc R U . . .
H3B H 0.531205 0.607489 0.640438 0.039 Uiso 1 1 calc R U . . .
N4 N 0.40633(16) 0.74020(15) 0.62707(11) 0.0272(2) Uani 1 1 d . . . . .
H4 H 0.457498 0.822875 0.698293 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4921(2) 0.80620(19) 0.55343(14) 0.0332(3) Uani 1 1 d . . . . .
H5A H 0.600007 0.795564 0.564625 0.04 Uiso 1 1 calc R U . . .
H5B H 0.525181 0.918668 0.570843 0.04 Uiso 1 1 calc R U . . .
C6 C 0.3726(2) 0.7241(2) 0.43556(14) 0.0327(3) Uani 1 1 d . . . . .
H6A H 0.42329 0.782343 0.388956 0.039 Uiso 1 1 calc R U . . .
H6B H 0.359921 0.617692 0.412834 0.039 Uiso 1 1 calc R U . . .
O7 O 0.20683(14) 0.71622(12) 0.42431(9) 0.0285(2) Uani 1 1 d . . . . .
C11 C -0.00969(18) 0.73400(16) 0.73289(12) 0.0249(2) Uani 1 1 d . . . . .
O11 O 0.05908(15) 0.65610(12) 0.68627(9) 0.0274(2) Uani 1 1 d . . . . .
C12 C -0.00076(18) 0.87451(17) 0.71797(13) 0.0273(3) Uani 1 1 d . . . . .
C13 C -0.0698(2) 0.9516(2) 0.77664(15) 0.0366(4) Uani 1 1 d . . . . .
H13 H -0.063475 1.047296 0.767566 0.044 Uiso 1 1 calc R U . . .
C14 C -0.1457(3) 0.8911(2) 0.84632(17) 0.0426(4) Uani 1 1 d . . . . .
H14 H -0.188802 0.946278 0.886157 0.051 Uiso 1 1 calc R U . . .
C15 C -0.1602(2) 0.7498(2) 0.85924(15) 0.0380(4) Uani 1 1 d . . . . .
H15 H -0.213812 0.707561 0.907191 0.046 Uiso 1 1 calc R U . . .
C16 C -0.0958(2) 0.67119(18) 0.80153(13) 0.0292(3) Uani 1 1 d . . . . .
O17 O -0.10443(17) 0.52924(14) 0.80497(10) 0.0349(2) Uani 1 1 d . . . . .
C17 C -0.2030(3) 0.4470(3) 0.8626(2) 0.0534(6) Uani 1 1 d . . . . .
H17A H -0.149671 0.507086 0.939553 0.08 Uiso 1 1 calc R U . . .
H17B H -0.204842 0.34532 0.853729 0.08 Uiso 1 1 calc R U . . .
H17C H -0.322582 0.431939 0.834201 0.08 Uiso 1 1 calc R U . . .
C10 C 0.0735(2) 0.94550(17) 0.64387(14) 0.0296(3) Uani 1 1 d . . . . .
H10 H 0.079112 1.043327 0.64131 0.036 Uiso 1 1 calc R U . . .
N10 N 0.13211(16) 0.88327(14) 0.58166(11) 0.0268(2) Uani 1 1 d . . . . .
O10 O 0.19357(17) 0.97026(14) 0.51578(11) 0.0369(3) Uani 1 1 d . . . . .
H10A H 0.219082 0.919379 0.472095 0.055 Uiso 1 1 calc R U . . .
C201 C 0.7036(3) 1.2040(3) 1.02789(18) 0.0489(5) Uani 1 1 d . . . . .
H20A H 0.678383 1.164523 1.087245 0.073 Uiso 1 1 calc R U . . .
H20B H 0.784529 1.315958 1.056518 0.073 Uiso 1 1 calc R U . . .
H20C H 0.756462 1.149183 0.993376 0.073 Uiso 1 1 calc R U . . .
C202 C 0.4433(3) 1.2452(3) 0.9869(2) 0.0634(7) Uani 1 1 d . . . . .
H20D H 0.341478 1.224486 0.925872 0.095 Uiso 1 1 calc R U . . .
H20E H 0.516326 1.358031 1.020125 0.095 Uiso 1 1 calc R U . . .
H20F H 0.404574 1.198683 1.040702 0.095 Uiso 1 1 calc R U . . .
N20 N 0.54291(18) 1.17807(17) 0.94880(12) 0.0350(3) Uani 1 1 d . . . . .
C20 C 0.4886(2) 1.0897(2) 0.84766(17) 0.0458(5) Uani 1 1 d . . . . .
H20 H 0.38254 1.076003 0.79871 0.055 Uiso 1 1 calc R U . . .
O20 O 0.5633(2) 1.0249(2) 0.81247(15) 0.0671(5) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O7 1.9599(11) 2_566 ?
Zn1 O11 1.9901(11) . ?
Zn1 O1 2.0883(10) . ?
Zn1 Cl1 2.2106(5) . ?
Zn1 O17 2.3674(11) . ?
Zn1 Ni1 3.0313(3) 2_566 ?
Ni1 O11 2.0212(10) . ?
Ni1 N10 2.0364(13) . ?
Ni1 O1 2.0736(10) . ?
Ni1 O1 2.0850(10) 2_566 ?
Ni1 O7 2.0940(11) . ?
Ni1 N4 2.1128(13) . ?
O1 C2 1.4170(17) . ?
C2 C3 1.530(2) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 N4 1.479(2) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
N4 C5 1.479(2) . ?
N4 H4 1 . ?
C5 C6 1.521(2) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 O7 1.4224(19) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C11 O11 1.3295(17) . ?
C11 C12 1.403(2) . ?
C11 C16 1.412(2) . ?
C12 C13 1.413(2) . ?
C12 C10 1.454(2) . ?
C13 C14 1.369(3) . ?
C13 H13 0.95 . ?
C14 C15 1.388(3) . ?
C14 H14 0.95 . ?
C15 C16 1.381(2) . ?
C15 H15 0.95 . ?
C16 O17 1.376(2) . ?
O17 C17 1.419(2) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C10 N10 1.285(2) . ?
C10 H10 0.95 . ?
N10 O10 1.3925(17) . ?
O10 H10A 0.84 . ?
C201 N20 1.450(3) . ?
C201 H20A 0.98 . ?
C201 H20B 0.98 . ?
C201 H20C 0.98 . ?
C202 N20 1.442(3) . ?
C202 H20D 0.98 . ?
C202 H20E 0.98 . ?
C202 H20F 0.98 . ?
N20 C20 1.326(2) . ?
C20 O20 1.215(3) . ?
C20 H20 0.95 . ?

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
O7 Zn1 O11 111.47(5) 2_566 . ?
O7 Zn1 O1 85.63(4) 2_566 . ?
O11 Zn1 O1 80.70(4) . . ?
O7 Zn1 Cl1 120.55(4) 2_566 . ?
O11 Zn1 Cl1 127.30(4) . . ?
O1 Zn1 Cl1 109.90(3) . . ?
O7 Zn1 O17 95.93(4) 2_566 . ?
O11 Zn1 O17 71.78(4) . . ?
O1 Zn1 O17 151.02(4) . . ?
Cl1 Zn1 O17 94.24(4) . . ?
O7 Zn1 Ni1 43.32(3) 2_566 2_566 ?
O11 Zn1 Ni1 91.08(3) . 2_566 ?
O1 Zn1 Ni1 43.37(3) . 2_566 ?
Cl1 Zn1 Ni1 132.783(15) . 2_566 ?
O17 Zn1 Ni1 126.68(3) . 2_566 ?
O11 Ni1 N10 86.55(5) . . ?
O11 Ni1 O1 80.34(4) . . ?
N10 Ni1 O1 166.39(5) . . ?
O11 Ni1 O1 95.44(4) . 2_566 ?
N10 Ni1 O1 96.06(5) . 2_566 ?
O1 Ni1 O1 81.67(4) . 2_566 ?
O11 Ni1 O7 172.52(4) . . ?
N10 Ni1 O7 86.56(5) . . ?
O1 Ni1 O7 106.33(4) . . ?
O1 Ni1 O7 82.41(4) 2_566 . ?
O11 Ni1 N4 102.44(5) . . ?
N10 Ni1 N4 103.92(5) . . ?
O1 Ni1 N4 82.62(5) . . ?
O1 Ni1 N4 153.79(4) 2_566 . ?
O7 Ni1 N4 82.05(5) . . ?
O11 Ni1 Zn1 138.81(3) . 2_566 ?
N10 Ni1 Zn1 98.55(4) . 2_566 ?
O1 Ni1 Zn1 89.05(3) . 2_566 ?
O1 Ni1 Zn1 43.46(3) 2_566 2_566 ?
O7 Ni1 Zn1 39.95(3) . 2_566 ?
N4 Ni1 Zn1 115.57(4) . 2_566 ?
C2 O1 Ni1 110.29(8) . . ?
C2 O1 Ni1 129.99(9) . 2_566 ?
Ni1 O1 Ni1 98.33(4) . 2_566 ?
C2 O1 Zn1 121.63(10) . . ?
Ni1 O1 Zn1 96.92(4) . . ?
Ni1 O1 Zn1 93.16(4) 2_566 . ?
O1 C2 C3 108.71(12) . . ?
O1 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
O1 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N4 C3 C2 111.76(13) . . ?
N4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
N4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C5 N4 C3 115.05(12) . . ?
C5 N4 Ni1 107.78(10) . . ?
C3 N4 Ni1 107.87(9) . . ?
C5 N4 H4 108.7 . . ?
C3 N4 H4 108.7 . . ?
Ni1 N4 H4 108.7 . . ?
N4 C5 C6 111.40(12) . . ?
N4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108 . . ?
O7 C6 C5 108.86(12) . . ?
O7 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
O7 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C6 O7 Zn1 125.96(9) . 2_566 ?
C6 O7 Ni1 111.23(10) . . ?
Zn1 O7 Ni1 96.74(4) 2_566 . ?
O11 C11 C12 123.76(13) . . ?
O11 C11 C16 117.72(13) . . ?
C12 C11 C16 118.52(13) . . ?
C11 O11 Zn1 124.61(9) . . ?
C11 O11 Ni1 129.42(10) . . ?
Zn1 O11 Ni1 101.90(4) . . ?
C11 C12 C13 118.75(15) . . ?
C11 C12 C10 123.81(13) . . ?
C13 C12 C10 117.43(14) . . ?
C14 C13 C12 121.27(16) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 120.53(15) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.21(16) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
O17 C16 C15 125.31(15) . . ?
O17 C16 C11 113.09(12) . . ?
C15 C16 C11 121.59(16) . . ?
C16 O17 C17 118.34(14) . . ?
C16 O17 Zn1 111.94(9) . . ?
C17 O17 Zn1 128.95(12) . . ?
O17 C17 H17A 109.5 . . ?
O17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O17 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N10 C10 C12 123.64(14) . . ?
N10 C10 H10 118.2 . . ?
C12 C10 H10 118.2 . . ?
C10 N10 O10 113.73(13) . . ?
C10 N10 Ni1 130.82(11) . . ?
O10 N10 Ni1 115.37(9) . . ?
N10 O10 H10A 109.5 . . ?
N20 C201 H20A 109.5 . . ?
N20 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
N20 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
N20 C202 H20D 109.5 . . ?
N20 C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
N20 C202 H20F 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
C20 N20 C202 122.62(18) . . ?
C20 N20 C201 120.31(17) . . ?
C202 N20 C201 116.99(18) . . ?
O20 C20 N20 125.4(2) . . ?
O20 C20 H20 117.3 . . ?
N20 C20 H20 117.3 . . ?

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
Ni1 O1 C2 C3 41.60(15) . . . . ?
Ni1 O1 C2 C3 162.39(10) 2_566 . . . ?
Zn1 O1 C2 C3 -70.65(15) . . . . ?
O1 C2 C3 N4 -48.04(18) . . . . ?
C2 C3 N4 C5 -90.90(16) . . . . ?
C2 C3 N4 Ni1 29.43(15) . . . . ?
C3 N4 C5 C6 85.33(17) . . . . ?
Ni1 N4 C5 C6 -35.04(15) . . . . ?
N4 C5 C6 O7 48.93(18) . . . . ?
C5 C6 O7 Zn1 -153.32(11) . . . 2_566 ?
C5 C6 O7 Ni1 -37.39(15) . . . . ?
C12 C11 O11 Zn1 -169.68(11) . . . . ?
C16 C11 O11 Zn1 10.55(19) . . . . ?
C12 C11 O11 Ni1 -16.6(2) . . . . ?
C16 C11 O11 Ni1 163.60(11) . . . . ?
O11 C11 C12 C13 -176.37(15) . . . . ?
C16 C11 C12 C13 3.4(2) . . . . ?
O11 C11 C12 C10 4.6(2) . . . . ?
C16 C11 C12 C10 -175.63(14) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C10 C12 C13 C14 178.54(17) . . . . ?
C12 C13 C14 C15 -1.5(3) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 O17 -178.70(17) . . . . ?
C14 C15 C16 C11 2.5(3) . . . . ?
O11 C11 C16 O17 -3.6(2) . . . . ?
C12 C11 C16 O17 176.61(13) . . . . ?
O11 C11 C16 C15 175.36(15) . . . . ?
C12 C11 C16 C15 -4.4(2) . . . . ?
C15 C16 O17 C17 7.3(3) . . . . ?
C11 C16 O17 C17 -173.81(17) . . . . ?
C15 C16 O17 Zn1 178.07(14) . . . . ?
C11 C16 O17 Zn1 -3.01(16) . . . . ?
C11 C12 C10 N10 2.8(2) . . . . ?
C13 C12 C10 N10 -176.19(15) . . . . ?
C12 C10 N10 O10 178.61(14) . . . . ?
C12 C10 N10 Ni1 2.0(2) . . . . ?
C202 N20 C20 O20 -176.6(2) . . . . ?
C201 N20 C20 O20 0.0(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
_geom_hbond_publ_flag
N4 H4 O20 1 1.98 2.9517(19) 163.7 . yes
O10 H10A O7 0.84 1.94 2.6518(16) 141.7 . yes
N4 H4 O20 1 1.98 2.9517(19) 163.7 . yes
O10 H10A O7 0.84 1.94 2.6518(16) 141.7 . yes


#===END
####################################################################### 
# 
# 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_kk146
_database_code_depnum_ccdc_archive 'CCDC 1898551'
loop_
_audit_author_name
_audit_author_address
'Brian Skelton'
;University of Western Australia
Australia
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H46 Cl2 N4 Ni2 O10 Zn2'
_chemical_formula_sum            'C38 H46 Cl2 N4 Ni2 O10 Zn2'
_chemical_formula_weight         1037.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.6732(5)
_cell_length_b                   10.9932(2)
_cell_length_c                   20.6092(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.555(2)
_cell_angle_gamma                90
_cell_volume                     4455.54(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6996
_cell_measurement_theta_min      4.278
_cell_measurement_theta_max      67.116
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0775342
_diffrn_orient_matrix_UB_12      -0.0184563
_diffrn_orient_matrix_UB_13      0.0069374
_diffrn_orient_matrix_UB_21      0.0014922
_diffrn_orient_matrix_UB_22      0.0780210
_diffrn_orient_matrix_UB_23      0.0620884
_diffrn_orient_matrix_UB_31      -0.0114210
_diffrn_orient_matrix_UB_32      -0.1148351
_diffrn_orient_matrix_UB_33      0.0410996

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.749
_shelx_estimated_absorpt_T_min   0.466
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73367
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            20435
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.292
_diffrn_reflns_theta_max         67.213
_diffrn_reflns_theta_full        67.213
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3977
_reflns_number_gt                3441
_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.

 Residual electron density in the crystal which could not be interpreted
 as chemically reasonable moieties was effectively removed by use
 of the program SQUEEZE.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0800P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         3977
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
Zn1 Zn 0.23324(2) 0.61326(3) 0.60642(2) 0.03500(15) Uani 1 1 d . . . . .
Ni1 Ni 0.17872(3) 0.70169(4) 0.46963(2) 0.03371(16) Uani 1 1 d . . . . .
Cl1 Cl 0.17636(5) 0.64522(6) 0.69962(3) 0.0443(2) Uani 1 1 d . . . . .
O1 O 0.21971(11) 0.77715(17) 0.55554(9) 0.0327(4) Uani 1 1 d . . . . .
C1 C 0.18563(18) 0.8780(3) 0.58099(15) 0.0405(7) Uani 1 1 d . . . . .
H1A H 0.141398 0.852167 0.596871 0.061 Uiso 1 1 calc R U . . .
H1B H 0.178831 0.939364 0.546944 0.061 Uiso 1 1 calc R U . . .
H1C H 0.212885 0.912789 0.616912 0.061 Uiso 1 1 calc R U . . .
O11 O 0.19562(11) 0.54874(17) 0.52181(9) 0.0362(5) Uani 1 1 d . . . . .
C11 C 0.17970(16) 0.4357(3) 0.50684(14) 0.0342(6) Uani 1 1 d . . . . .
O12 O 0.20954(13) 0.39250(19) 0.61423(10) 0.0416(5) Uani 1 1 d . . . . .
C12 C 0.18647(17) 0.3462(3) 0.55578(14) 0.0382(7) Uani 1 1 d . . . . .
C13 C 0.17207(18) 0.2258(3) 0.54389(16) 0.0422(7) Uani 1 1 d . . . . .
H13 H 0.177387 0.167362 0.577614 0.051 Uiso 1 1 calc R U . . .
C14 C 0.14965(19) 0.1899(3) 0.48211(17) 0.0453(8) Uani 1 1 d . . . . .
H14 H 0.139780 0.106700 0.473563 0.054 Uiso 1 1 calc R U . . .
C15 C 0.14187(18) 0.2740(3) 0.43398(15) 0.0418(7) Uani 1 1 d . . . . .
H15 H 0.126482 0.248505 0.392055 0.050 Uiso 1 1 calc R U . . .
N16 N 0.15312(15) 0.5956(2) 0.38926(12) 0.0412(6) Uani 1 1 d . . . . .
C16 C 0.15621(16) 0.3986(3) 0.44500(15) 0.0371(6) Uani 1 1 d . . . . .
O21 O 0.32949(11) 0.64064(18) 0.58122(9) 0.0358(4) Uani 1 1 d . . . . .
C21 C 0.38670(17) 0.5867(3) 0.60178(14) 0.0380(7) Uani 1 1 d . . . . .
O22 O 0.32418(13) 0.5132(2) 0.68788(10) 0.0466(5) Uani 1 1 d . . . . .
C22 C 0.38514(18) 0.5118(3) 0.65744(14) 0.0404(7) Uani 1 1 d . . . . .
C23 C 0.4414(2) 0.4449(3) 0.67777(15) 0.0483(8) Uani 1 1 d . . . . .
H23 H 0.438892 0.393478 0.714677 0.058 Uiso 1 1 calc R U . . .
C24 C 0.5014(2) 0.4527(3) 0.64443(17) 0.0516(8) Uani 1 1 d . . . . .
H24 H 0.539265 0.403301 0.656684 0.062 Uiso 1 1 calc R U . . .
C25 C 0.50582(19) 0.5330(3) 0.59322(16) 0.0489(8) Uani 1 1 d . . . . .
H25 H 0.547765 0.541276 0.571865 0.059 Uiso 1 1 calc R U . . .
N26 N 0.42054(14) 0.7764(2) 0.50137(12) 0.0410(6) Uani 1 1 d . . . . .
C26 C 0.44953(18) 0.6031(3) 0.57185(15) 0.0427(7) Uani 1 1 d . . . . .
C121 C 0.2113(2) 0.3110(3) 0.66808(16) 0.0505(8) Uani 1 1 d . . . . .
H12A H 0.223933 0.355709 0.707718 0.076 Uiso 1 1 calc R U . . .
H12B H 0.244807 0.246851 0.660706 0.076 Uiso 1 1 calc R U . . .
H12C H 0.166275 0.274294 0.672807 0.076 Uiso 1 1 calc R U . . .
C161 C 0.14693(18) 0.4797(3) 0.38995(14) 0.0427(7) Uani 1 1 d . . . . .
H161 H 0.134841 0.442476 0.349684 0.051 Uiso 1 1 calc R U . . .
C162 C 0.1416(3) 0.6549(3) 0.32653(16) 0.0595(10) Uani 1 1 d . . . . .
H16A H 0.181857 0.702222 0.315585 0.089 Uiso 1 1 calc R U . . .
H16B H 0.102173 0.709134 0.328837 0.089 Uiso 1 1 calc R U . . .
H16C H 0.132861 0.593023 0.293077 0.089 Uiso 1 1 calc R U . . .
C221 C 0.3261(2) 0.4889(3) 0.75636(16) 0.0535(9) Uani 1 1 d . . . . .
H22A H 0.282386 0.510936 0.774731 0.080 Uiso 1 1 calc R U . . .
H22B H 0.362455 0.536895 0.777364 0.080 Uiso 1 1 calc R U . . .
H22C H 0.334857 0.402111 0.763716 0.080 Uiso 1 1 calc R U . . .
C261 C 0.46191(18) 0.6932(3) 0.52208(16) 0.0442(7) Uani 1 1 d . . . . .
H261 H 0.505145 0.690607 0.502679 0.053 Uiso 1 1 calc R U . . .
C262 C 0.4471(2) 0.8601(4) 0.45299(18) 0.0529(9) Uani 1 1 d . . . . .
H26A H 0.444088 0.943732 0.469089 0.079 Uiso 1 1 calc R U . . .
H26B H 0.420271 0.852427 0.412425 0.079 Uiso 1 1 calc R U . . .
H26C H 0.494700 0.840118 0.445051 0.079 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
Zn1 O21 2.000(2) . ?
Zn1 O11 2.0053(19) . ?
Zn1 O1 2.0980(18) . ?
Zn1 Cl1 2.2763(8) . ?
Zn1 O12 2.477(2) . ?
Ni1 O11 2.019(2) . ?
Ni1 O21 2.030(2) 7_566 ?
Ni1 N26 2.072(3) 7_566 ?
Ni1 N16 2.077(3) . ?
Ni1 O1 2.091(2) 7_566 ?
Ni1 O1 2.097(2) . ?
O1 C1 1.404(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O11 C11 1.317(4) . ?
C11 C16 1.404(4) . ?
C11 C12 1.412(4) . ?
O12 C12 1.373(4) . ?
O12 C121 1.426(4) . ?
C12 C13 1.375(5) . ?
C13 C14 1.393(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.362(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.416(4) . ?
C15 H15 0.9500 . ?
N16 C161 1.279(4) . ?
N16 C162 1.460(4) . ?
C16 C161 1.451(5) . ?
O21 C21 1.331(4) . ?
C21 C26 1.408(5) . ?
C21 C22 1.413(4) . ?
O22 C22 1.368(4) . ?
O22 C221 1.436(4) . ?
C22 C23 1.385(5) . ?
C23 C24 1.385(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(5) . ?
C25 H25 0.9500 . ?
N26 C261 1.289(5) . ?
N26 C262 1.464(4) . ?
C26 C261 1.451(5) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C161 H161 0.9500 . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C261 H261 0.9500 . ?
C262 H26A 0.9800 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?

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
O21 Zn1 O11 99.04(9) . . ?
O21 Zn1 O1 81.32(8) . . ?
O11 Zn1 O1 80.23(8) . . ?
O21 Zn1 Cl1 133.36(6) . . ?
O11 Zn1 Cl1 127.59(7) . . ?
O1 Zn1 Cl1 103.33(6) . . ?
O21 Zn1 O12 110.21(8) . . ?
O11 Zn1 O12 69.17(7) . . ?
O1 Zn1 O12 148.45(8) . . ?
Cl1 Zn1 O12 89.93(5) . . ?
O11 Ni1 O21 174.91(9) . 7_566 ?
O11 Ni1 N26 94.94(10) . 7_566 ?
O21 Ni1 N26 89.26(10) 7_566 7_566 ?
O11 Ni1 N16 89.42(9) . . ?
O21 Ni1 N16 93.08(9) 7_566 . ?
N26 Ni1 N16 94.90(11) 7_566 . ?
O11 Ni1 O1 94.59(8) . 7_566 ?
O21 Ni1 O1 80.80(8) 7_566 7_566 ?
N26 Ni1 O1 166.71(10) 7_566 7_566 ?
N16 Ni1 O1 94.43(10) . 7_566 ?
O11 Ni1 O1 79.96(7) . . ?
O21 Ni1 O1 96.98(8) 7_566 . ?
N26 Ni1 O1 93.11(9) 7_566 . ?
N16 Ni1 O1 167.21(10) . . ?
O1 Ni1 O1 79.47(8) 7_566 . ?
C1 O1 Ni1 118.29(18) . 7_566 ?
C1 O1 Ni1 116.82(18) . . ?
Ni1 O1 Ni1 100.53(8) 7_566 . ?
C1 O1 Zn1 123.13(16) . . ?
Ni1 O1 Zn1 96.34(8) 7_566 . ?
Ni1 O1 Zn1 97.06(8) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 O11 Zn1 128.15(18) . . ?
C11 O11 Ni1 128.81(18) . . ?
Zn1 O11 Ni1 102.73(8) . . ?
O11 C11 C16 123.9(3) . . ?
O11 C11 C12 118.2(3) . . ?
C16 C11 C12 117.9(3) . . ?
C12 O12 C121 116.7(2) . . ?
C12 O12 Zn1 111.36(17) . . ?
C121 O12 Zn1 131.73(19) . . ?
O12 C12 C13 125.1(3) . . ?
O12 C12 C11 113.0(3) . . ?
C13 C12 C11 121.9(3) . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 121.5(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C161 N16 C162 116.2(3) . . ?
C161 N16 Ni1 124.8(2) . . ?
C162 N16 Ni1 118.9(2) . . ?
C11 C16 C15 119.1(3) . . ?
C11 C16 C161 124.2(3) . . ?
C15 C16 C161 116.7(3) . . ?
C21 O21 Zn1 130.42(19) . . ?
C21 O21 Ni1 126.85(19) . 7_566 ?
Zn1 O21 Ni1 101.54(10) . 7_566 ?
O21 C21 C26 123.2(3) . . ?
O21 C21 C22 118.8(3) . . ?
C26 C21 C22 118.0(3) . . ?
C22 O22 C221 116.6(3) . . ?
O22 C22 C23 124.8(3) . . ?
O22 C22 C21 113.8(3) . . ?
C23 C22 C21 121.3(3) . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.6(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C261 N26 C262 116.0(3) . . ?
C261 N26 Ni1 125.4(2) . 7_566 ?
C262 N26 Ni1 118.7(2) . 7_566 ?
C21 C26 C25 119.0(3) . . ?
C21 C26 C261 124.3(3) . . ?
C25 C26 C261 116.6(3) . . ?
O12 C121 H12A 109.5 . . ?
O12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
O12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
N16 C161 C16 127.6(3) . . ?
N16 C161 H161 116.2 . . ?
C16 C161 H161 116.2 . . ?
N16 C162 H16A 109.5 . . ?
N16 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
N16 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
O22 C221 H22A 109.5 . . ?
O22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
O22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
N26 C261 C26 127.0(3) . . ?
N26 C261 H261 116.5 . . ?
C26 C261 H261 116.5 . . ?
N26 C262 H26A 109.5 . . ?
N26 C262 H26B 109.5 . . ?
H26A C262 H26B 109.5 . . ?
N26 C262 H26C 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O11 C11 C16 -177.2(2) . . . . ?
Ni1 O11 C11 C16 10.4(4) . . . . ?
Zn1 O11 C11 C12 2.9(4) . . . . ?
Ni1 O11 C11 C12 -169.5(2) . . . . ?
C121 O12 C12 C13 -7.3(5) . . . . ?
Zn1 O12 C12 C13 176.8(3) . . . . ?
C121 O12 C12 C11 173.8(3) . . . . ?
Zn1 O12 C12 C11 -2.1(3) . . . . ?
O11 C11 C12 O12 0.1(4) . . . . ?
C16 C11 C12 O12 -179.8(3) . . . . ?
O11 C11 C12 C13 -178.8(3) . . . . ?
C16 C11 C12 C13 1.3(5) . . . . ?
O12 C12 C13 C14 -179.3(3) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
O11 C11 C16 C15 178.8(3) . . . . ?
C12 C11 C16 C15 -1.4(4) . . . . ?
O11 C11 C16 C161 0.4(5) . . . . ?
C12 C11 C16 C161 -179.8(3) . . . . ?
C14 C15 C16 C11 0.7(5) . . . . ?
C14 C15 C16 C161 179.2(3) . . . . ?
Zn1 O21 C21 C26 169.7(2) . . . . ?
Ni1 O21 C21 C26 -25.2(4) 7_566 . . . ?
Zn1 O21 C21 C22 -12.2(4) . . . . ?
Ni1 O21 C21 C22 153.0(2) 7_566 . . . ?
C221 O22 C22 C23 27.3(4) . . . . ?
C221 O22 C22 C21 -152.4(3) . . . . ?
O21 C21 C22 O22 -6.0(4) . . . . ?
C26 C21 C22 O22 172.3(3) . . . . ?
O21 C21 C22 C23 174.2(3) . . . . ?
C26 C21 C22 C23 -7.5(4) . . . . ?
O22 C22 C23 C24 -178.1(3) . . . . ?
C21 C22 C23 C24 1.6(5) . . . . ?
C22 C23 C24 C25 3.8(5) . . . . ?
C23 C24 C25 C26 -3.2(5) . . . . ?
O21 C21 C26 C25 -173.9(3) . . . . ?
C22 C21 C26 C25 7.9(4) . . . . ?
O21 C21 C26 C261 9.7(5) . . . . ?
C22 C21 C26 C261 -168.5(3) . . . . ?
C24 C25 C26 C21 -2.7(5) . . . . ?
C24 C25 C26 C261 173.9(3) . . . . ?
C162 N16 C161 C16 179.3(4) . . . . ?
Ni1 N16 C161 C16 -0.2(5) . . . . ?
C11 C16 C161 N16 -5.7(6) . . . . ?
C15 C16 C161 N16 175.9(3) . . . . ?
C262 N26 C261 C26 176.9(3) . . . . ?
Ni1 N26 C261 C26 -3.7(5) 7_566 . . . ?
C21 C26 C261 N26 5.7(5) . . . . ?
C25 C26 C261 N26 -170.8(3) . . . . ?

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
_geom_hbond_publ_flag
C1 H1C N16 0.98 2.64 3.228(5) 118.4 7_566 yes
C121 H12A O22 0.98 2.66 3.161(5) 111.8 . yes
C221 H22A Cl1 0.98 2.96 3.580(4) 122.4 . yes
C221 H22C Cl1 0.98 2.93 3.886(4) 164.3 4_546 yes
C262 H26B Cl1 0.98 2.95 3.922(4) 170.8 7_566 yes

# SQUEEZE RESULTS (Version = 120716)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.059 0.250 166 27 ' '
2 0.500 -0.060 0.750 167 27 ' '
3 0.000 0.440 0.750 167 27 ' '
4 0.000 0.559 0.250 166 27 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_refine_diff_density_max         1.339
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.079



