# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_cocooh
_audit_block_doi                 10.5517/ccdc.csd.cc1z8hqg
_database_code_depnum_ccdc_archive 'CCDC 1825426'
loop_
_audit_author_name
_audit_author_address
'Brian Skelton' 'University of Western Australia'
_audit_update_record             
;
2018-02-23 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;

_vrf_PLAT410_cocooh              
;
PROBLEM: Short Intra H...H Contact  H26    ..  H46     ..       1.88 Ang. 
RESPONSE: These close interactions may be a result of small unresolved 
         disorder in the relevant pyridyl rings.

;

_audit_creation_date             2015-02-24T18:31:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C34 H41 Co F3 N5 O12 S'
_chemical_formula_moiety         'C30 H25 Co N5 O3, C F3 O3 S, C3 H6 O, 5(H2 O)'
_chemical_formula_weight         859.71
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   16.7330(5)
_cell_length_b                   12.1818(3)
_cell_length_c                   17.9613(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.000(2)
_cell_angle_gamma                90
_cell_volume                     3660.64(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7117
_cell_measurement_theta_min      2.151
_cell_measurement_theta_max      31.668

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

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_F_000             1784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0511
1 0 0 0.0833
1 1 0 0.0685
-1 -2 2 0.1088
-1 -1 -1 0.1608
0 0 1 0.1718
-2 0 -3 0.1954
1 0 -5 0.2456
-2 -3 0 0.1169


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

_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
     CrysAlisPro, Agilent Technologies,
Analytical numeric absorption correction using a multifaceted crystal
               model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_T_max  0.937

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

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      100(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_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      -0.0414776
_diffrn_orient_matrix_ub_12      -0.0111692
_diffrn_orient_matrix_ub_13      -0.0041167
_diffrn_orient_matrix_ub_21      0.0086297
_diffrn_orient_matrix_ub_22      -0.0562667
_diffrn_orient_matrix_ub_23      -0.0059449
_diffrn_orient_matrix_ub_31      -0.0023656
_diffrn_orient_matrix_ub_32      -0.0098084
_diffrn_orient_matrix_ub_33      0.038814
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_number            19937
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.268
_diffrn_reflns_theta_max         32.179
_diffrn_reflns_theta_full        31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.85
_reflns_number_total             10988
_reflns_number_gt                10006
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX (Farrugia, L. J. 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    "SIR92 (Altomare et al., 1994)'"

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

_atom_sites_solution_hydrogens   mixed

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

_refine_special_details          
;
water molecule and hydroxyl hydrogen atoms were located and refined with 
geometries restrained to ideal values.

One reflection which was apparently behind the beamstop was omitted in the
 final cycles of refinement.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+0.5929P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10988
_refine_ls_number_parameters     553
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 3973 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(6)
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.075

#----------------------------------------------------------------------------#
#                   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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.50003(2) 0.40969(3) 0.50000(2) 0.01126(8) Uani 1 d . .
N11 N 0.46597(14) 0.3548(2) 0.40098(13) 0.0118(4) Uani 1 d . .
C12 C 0.40063(17) 0.2918(2) 0.39301(16) 0.0137(5) Uani 1 d . .
C20 C 0.35681(18) 0.2605(2) 0.46389(16) 0.0152(5) Uani 1 d . .
C21 C 0.28535(19) 0.1859(3) 0.44567(18) 0.0198(6) Uani 1 d . .
H21A H 0.248 0.2245 0.4121 0.03 Uiso 1 calc . .
H21B H 0.2581 0.1667 0.4918 0.03 Uiso 1 calc . .
H21C H 0.3042 0.1188 0.4215 0.03 Uiso 1 calc . .
C13 C 0.37501(18) 0.2535(2) 0.32393(16) 0.0150(5) Uani 1 d . .
H13 H 0.3276 0.211 0.3196 0.018 Uiso 1 calc . .
C14 C 0.41870(17) 0.2774(2) 0.26142(16) 0.0137(5) Uani 1 d . .
C15 C 0.48668(18) 0.3408(2) 0.27003(16) 0.0146(5) Uani 1 d . .
H15 H 0.5184 0.3573 0.2282 0.018 Uiso 1 calc . .
C16 C 0.50854(17) 0.3803(2) 0.33997(15) 0.0123(5) Uani 1 d . .
C60 C 0.58060(17) 0.4546(2) 0.35139(16) 0.0129(5) Uani 1 d . .
C61 C 0.62120(19) 0.4778(3) 0.27728(17) 0.0170(6) Uani 1 d . .
H61A H 0.6392 0.4086 0.2554 0.026 Uiso 1 calc . .
H61B H 0.6673 0.5261 0.2859 0.026 Uiso 1 calc . .
H61C H 0.5831 0.5136 0.2431 0.026 Uiso 1 calc . .
C17 C 0.39229(19) 0.2341(3) 0.18532(16) 0.0160(6) Uani 1 d . .
O11 O 0.32135(14) 0.2009(2) 0.18027(13) 0.0249(5) Uani 1 d . .
O12 O 0.44125(14) 0.23638(19) 0.13424(12) 0.0194(5) Uani 1 d . .
N21 N 0.47931(15) 0.2628(2) 0.54189(13) 0.0141(5) Uani 1 d . .
C22 C 0.41673(18) 0.2026(2) 0.51635(16) 0.0151(5) Uani 1 d . .
C23 C 0.4051(2) 0.0953(3) 0.53942(18) 0.0212(6) Uani 1 d . .
H23 H 0.362 0.0534 0.5193 0.025 Uiso 1 calc . .
C24 C 0.4570(2) 0.0493(3) 0.5923(2) 0.0247(7) Uani 1 d . .
H24 H 0.451 -0.0248 0.6076 0.03 Uiso 1 calc . .
C25 C 0.5169(2) 0.1136(3) 0.62171(19) 0.0228(7) Uani 1 d . .
H25 H 0.5518 0.0852 0.6593 0.027 Uiso 1 calc . .
C26 C 0.52626(19) 0.2197(3) 0.59644(17) 0.0189(6) Uani 1 d . .
H26 H 0.5672 0.264 0.6182 0.023 Uiso 1 calc . .
N31 N 0.38736(15) 0.4365(2) 0.52547(14) 0.0142(5) Uani 1 d . .
C32 C 0.32973(18) 0.3641(2) 0.50415(16) 0.0147(5) Uani 1 d . .
C33 C 0.25057(19) 0.3800(3) 0.52418(19) 0.0199(6) Uani 1 d . .
H33 H 0.2107 0.3292 0.5082 0.024 Uiso 1 calc . .
C34 C 0.2297(2) 0.4689(3) 0.56695(19) 0.0227(7) Uani 1 d . .
H34 H 0.1756 0.4803 0.5802 0.027 Uiso 1 calc . .
C35 C 0.2883(2) 0.5407(3) 0.59020(19) 0.0218(6) Uani 1 d . .
H35 H 0.2757 0.6021 0.6204 0.026 Uiso 1 calc . .
C36 C 0.36627(19) 0.5216(3) 0.56871(18) 0.0188(6) Uani 1 d . .
H36 H 0.4068 0.571 0.5853 0.023 Uiso 1 calc . .
N41 N 0.61398(15) 0.3841(2) 0.47651(14) 0.0137(5) Uani 1 d . .
C42 C 0.63990(18) 0.4026(2) 0.40690(16) 0.0139(5) Uani 1 d . .
C43 C 0.71908(19) 0.3842(3) 0.38857(17) 0.0181(6) Uani 1 d . .
H43 H 0.7359 0.3946 0.3388 0.022 Uiso 1 calc . .
C44 C 0.77344(19) 0.3508(3) 0.4430(2) 0.0204(6) Uani 1 d . .
H44 H 0.8275 0.3366 0.4309 0.024 Uiso 1 calc . .
C45 C 0.7478(2) 0.3383(3) 0.51492(18) 0.0200(6) Uani 1 d . .
H45 H 0.7841 0.3176 0.5537 0.024 Uiso 1 calc . .
C46 C 0.66780(18) 0.3565(2) 0.52954(17) 0.0161(6) Uani 1 d . .
H46 H 0.6503 0.3492 0.5793 0.019 Uiso 1 calc . .
N51 N 0.52118(14) 0.5546(2) 0.45571(13) 0.0133(5) Uani 1 d . .
C52 C 0.55250(17) 0.5616(2) 0.38715(16) 0.0132(5) Uani 1 d . .
C53 C 0.5617(2) 0.6627(3) 0.35225(17) 0.0184(6) Uani 1 d . .
H53 H 0.5826 0.6661 0.3035 0.022 Uiso 1 calc . .
C54 C 0.5403(2) 0.7580(3) 0.3884(2) 0.0239(7) Uani 1 d . .
H54 H 0.5437 0.8271 0.3641 0.029 Uiso 1 calc . .
C55 C 0.5140(2) 0.7509(3) 0.46045(19) 0.0215(6) Uani 1 d . .
H55 H 0.5014 0.8154 0.4876 0.026 Uiso 1 calc . .
C56 C 0.5062(2) 0.6484(2) 0.49262(18) 0.0169(6) Uani 1 d . .
H56 H 0.4895 0.644 0.5428 0.02 Uiso 1 calc . .
C101 C 0.3386(3) 0.2810(4) 0.7089(3) 0.0386(10) Uani 1 d . .
H10A H 0.3488 0.211 0.7342 0.058 Uiso 1 calc . .
H10B H 0.357 0.2765 0.6575 0.058 Uiso 1 calc . .
H10C H 0.2811 0.2966 0.7087 0.058 Uiso 1 calc . .
C102 C 0.3818(2) 0.3695(3) 0.74827(19) 0.0232(7) Uani 1 d . .
O102 O 0.43727(17) 0.4174(2) 0.72072(15) 0.0325(6) Uani 1 d . .
C103 C 0.3540(2) 0.3991(4) 0.8248(2) 0.0365(9) Uani 1 d . .
H10D H 0.3785 0.4686 0.8404 0.055 Uiso 1 calc . .
H10E H 0.3696 0.3411 0.86 0.055 Uiso 1 calc . .
H10F H 0.2957 0.4068 0.824 0.055 Uiso 1 calc . .
C1 C 0.6112(2) 0.0788(3) 0.40496(19) 0.0225(7) Uani 1 d . .
F1 F 0.58486(14) -0.00466(18) 0.44608(12) 0.0327(5) Uani 1 d . .
F2 F 0.55787(16) 0.1585(2) 0.40878(15) 0.0432(6) Uani 1 d . .
F3 F 0.67896(16) 0.1155(2) 0.43597(13) 0.0389(6) Uani 1 d . .
S1 S 0.62632(5) 0.03788(8) 0.30933(5) 0.02738(19) Uani 1 d . .
O13 O 0.54793(18) 0.0065(3) 0.28396(16) 0.0413(7) Uani 1 d . .
O14 O 0.65778(17) 0.1368(3) 0.27622(16) 0.0378(7) Uani 1 d . .
O15 O 0.6819(2) -0.0517(3) 0.3161(2) 0.0467(8) Uani 1 d . .
O1 O 0.53429(13) 0.46426(18) 0.59195(12) 0.0154(4) Uani 1 d . .
O2 O 0.66962(15) 0.5992(2) 0.59753(14) 0.0239(5) Uani 1 d . .
O3 O 0.16912(16) 0.2629(2) 0.21586(16) 0.0307(6) Uani 1 d . .
O4 O 0.60208(16) 0.1984(2) 0.13258(15) 0.0278(5) Uani 1 d . .
O5 O 0.29285(17) -0.0214(3) 0.19148(18) 0.0359(6) Uani 1 d . .
O6 O 0.3844(2) -0.0304(3) 0.3256(2) 0.0500(9) Uani 1 d . .
H1 H 0.505(3) 0.443(5) 0.627(3) 0.057(16) Uiso 1 d . .
H2AO H 0.649(2) 0.662(2) 0.606(2) 0.019(10) Uiso 1 d . .
H2BO H 0.628(2) 0.559(3) 0.601(3) 0.051(15) Uiso 1 d . .
H3AO H 0.2162(18) 0.238(4) 0.214(3) 0.048(15) Uiso 1 d . .
H3BO H 0.174(3) 0.320(3) 0.242(3) 0.050(15) Uiso 1 d . .
H4AO H 0.5516(11) 0.208(3) 0.136(2) 0.025(11) Uiso 1 d . .
H4BO H 0.618(2) 0.179(4) 0.1748(14) 0.034(13) Uiso 1 d . .
H5AO H 0.261(2) -0.046(3) 0.161(2) 0.034(13) Uiso 1 d . .
H5BO H 0.298(3) 0.045(2) 0.181(2) 0.037(13) Uiso 1 d . .
H6AO H 0.4326(16) -0.011(4) 0.312(3) 0.050(15) Uiso 1 d . .
H6BO H 0.356(2) -0.011(5) 0.286(2) 0.063(19) Uiso 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
Co1 O1 1.862(2) . ?
Co1 N51 1.971(3) . ?
Co1 N21 1.975(3) . ?
Co1 N11 1.975(2) . ?
Co1 N31 1.975(3) . ?
Co1 N41 1.985(3) . ?
N11 C12 1.341(4) . ?
N11 C16 1.353(4) . ?
C12 C13 1.387(4) . ?
C12 C20 1.529(4) . ?
C20 C32 1.527(4) . ?
C20 C21 1.533(4) . ?
C20 C22 1.535(4) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C13 C14 1.382(4) . ?
C13 H13 0.95 . ?
C14 C15 1.381(4) . ?
C14 C17 1.523(4) . ?
C15 C16 1.388(4) . ?
C15 H15 0.95 . ?
C16 C60 1.519(4) . ?
C60 C52 1.530(4) . ?
C60 C61 1.531(4) . ?
C60 C42 1.532(4) . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C17 O12 1.241(4) . ?
C17 O11 1.256(4) . ?
N21 C26 1.351(4) . ?
N21 C22 1.352(4) . ?
C22 C23 1.386(4) . ?
C23 C24 1.393(5) . ?
C23 H23 0.95 . ?
C24 C25 1.371(5) . ?
C24 H24 0.95 . ?
C25 C26 1.379(5) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
N31 C36 1.346(4) . ?
N31 C32 1.358(4) . ?
C32 C33 1.392(4) . ?
C33 C34 1.376(5) . ?
C33 H33 0.95 . ?
C34 C35 1.374(5) . ?
C34 H34 0.95 . ?
C35 C36 1.387(5) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
N41 C46 1.342(4) . ?
N41 C42 1.349(4) . ?
C42 C43 1.389(4) . ?
C43 C44 1.385(5) . ?
C43 H43 0.95 . ?
C44 C45 1.377(5) . ?
C44 H44 0.95 . ?
C45 C46 1.387(5) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
N51 C56 1.347(4) . ?
N51 C52 1.349(4) . ?
C52 C53 1.392(4) . ?
C53 C54 1.381(5) . ?
C53 H53 0.95 . ?
C54 C55 1.376(5) . ?
C54 H54 0.95 . ?
C55 C56 1.383(4) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C101 C102 1.473(6) . ?
C101 H10A 0.98 . ?
C101 H10B 0.98 . ?
C101 H10C 0.98 . ?
C102 O102 1.209(4) . ?
C102 C103 1.503(5) . ?
C103 H10D 0.98 . ?
C103 H10E 0.98 . ?
C103 H10F 0.98 . ?
C1 F2 1.321(4) . ?
C1 F3 1.331(4) . ?
C1 F1 1.336(4) . ?
C1 S1 1.810(4) . ?
S1 O13 1.433(3) . ?
S1 O15 1.438(3) . ?
S1 O14 1.447(3) . ?
O1 H1 0.84(6) . ?
O2 H2AO 0.85(2) . ?
O2 H2BO 0.85(2) . ?
O3 H3AO 0.84(2) . ?
O3 H3BO 0.84(2) . ?
O4 H4AO 0.856(18) . ?
O4 H4BO 0.835(18) . ?
O5 H5AO 0.82(2) . ?
O5 H5BO 0.84(2) . ?
O6 H6AO 0.88(2) . ?
O6 H6BO 0.88(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N51 89.05(10) . . ?
O1 Co1 N21 92.24(10) . . ?
N51 Co1 N21 178.55(11) . . ?
O1 Co1 N11 178.26(11) . . ?
N51 Co1 N11 89.46(10) . . ?
N21 Co1 N11 89.23(10) . . ?
O1 Co1 N31 90.90(10) . . ?
N51 Co1 N31 97.12(11) . . ?
N21 Co1 N31 83.52(11) . . ?
N11 Co1 N31 90.18(10) . . ?
O1 Co1 N41 87.86(10) . . ?
N51 Co1 N41 82.81(10) . . ?
N21 Co1 N41 96.57(11) . . ?
N11 Co1 N41 91.06(10) . . ?
N31 Co1 N41 178.76(12) . . ?
C12 N11 C16 119.0(2) . . ?
C12 N11 Co1 120.77(19) . . ?
C16 N11 Co1 120.27(19) . . ?
N11 C12 C13 121.8(3) . . ?
N11 C12 C20 117.1(2) . . ?
C13 C12 C20 121.1(3) . . ?
C32 C20 C12 109.8(2) . . ?
C32 C20 C21 110.7(2) . . ?
C12 C20 C21 110.7(2) . . ?
C32 C20 C22 106.6(2) . . ?
C12 C20 C22 107.9(2) . . ?
C21 C20 C22 110.9(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 C17 121.3(3) . . ?
C13 C14 C17 120.5(3) . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120 . . ?
C16 C15 H15 120 . . ?
N11 C16 C15 121.3(3) . . ?
N11 C16 C60 117.1(2) . . ?
C15 C16 C60 121.7(2) . . ?
C16 C60 C52 108.4(2) . . ?
C16 C60 C61 110.8(2) . . ?
C52 C60 C61 110.6(2) . . ?
C16 C60 C42 110.2(2) . . ?
C52 C60 C42 106.2(2) . . ?
C61 C60 C42 110.5(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O12 C17 O11 126.1(3) . . ?
O12 C17 C14 118.1(3) . . ?
O11 C17 C14 115.8(3) . . ?
C26 N21 C22 118.2(3) . . ?
C26 N21 Co1 121.6(2) . . ?
C22 N21 Co1 120.1(2) . . ?
N21 C22 C23 121.5(3) . . ?
N21 C22 C20 116.9(3) . . ?
C23 C22 C20 121.5(3) . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N21 C26 C25 122.3(3) . . ?
N21 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C36 N31 C32 118.1(3) . . ?
C36 N31 Co1 121.5(2) . . ?
C32 N31 Co1 120.2(2) . . ?
N31 C32 C33 120.7(3) . . ?
N31 C32 C20 117.1(3) . . ?
C33 C32 C20 121.9(3) . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 118.6(3) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
N31 C36 C35 123.2(3) . . ?
N31 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C46 N41 C42 118.5(3) . . ?
C46 N41 Co1 121.6(2) . . ?
C42 N41 Co1 119.8(2) . . ?
N41 C42 C43 121.1(3) . . ?
N41 C42 C60 117.2(3) . . ?
C43 C42 C60 121.5(3) . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 118.9(3) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 118.5(3) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
N41 C46 C45 122.9(3) . . ?
N41 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
C56 N51 C52 118.3(3) . . ?
C56 N51 Co1 121.7(2) . . ?
C52 N51 Co1 120.0(2) . . ?
N51 C52 C53 121.0(3) . . ?
N51 C52 C60 117.2(2) . . ?
C53 C52 C60 121.8(3) . . ?
C54 C53 C52 120.0(3) . . ?
C54 C53 H53 120 . . ?
C52 C53 H53 120 . . ?
C55 C54 C53 118.6(3) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
C54 C55 C56 118.9(3) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
N51 C56 C55 122.7(3) . . ?
N51 C56 H56 118.6 . . ?
C55 C56 H56 118.6 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O102 C102 C101 122.0(3) . . ?
O102 C102 C103 120.7(3) . . ?
C101 C102 C103 117.2(3) . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
F2 C1 F3 107.6(3) . . ?
F2 C1 F1 107.5(3) . . ?
F3 C1 F1 108.1(3) . . ?
F2 C1 S1 110.9(2) . . ?
F3 C1 S1 111.0(2) . . ?
F1 C1 S1 111.6(2) . . ?
O13 S1 O15 114.3(2) . . ?
O13 S1 O14 115.38(19) . . ?
O15 S1 O14 115.29(19) . . ?
O13 S1 C1 103.47(17) . . ?
O15 S1 C1 103.30(19) . . ?
O14 S1 C1 102.61(17) . . ?
Co1 O1 H1 112(4) . . ?
H2AO O2 H2BO 100(3) . . ?
H3AO O3 H3BO 104(3) . . ?
H4AO O4 H4BO 106(3) . . ?
H5AO O5 H5BO 106(3) . . ?
H6AO O6 H6BO 101(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
C25 H25 O13 0.95 2.5 3.294(4) 140.6 2
C26 H26 O3 0.95 2.45 3.191(4) 134.9 4
C36 H36 O12 0.95 2.57 3.406(4) 147.2 2_565
C45 H45 O11 0.95 2.36 3.230(4) 152.5 4
C53 H53 O3 0.95 2.46 3.298(4) 147.4 3
C56 H56 O12 0.95 2.35 3.117(4) 137.6 2_565
C101 H10A O5 0.98 2.6 3.267(5) 125.2 2
C101 H10C O14 0.98 2.54 3.427(5) 149.8 4_455
C103 H10F O14 0.98 2.51 3.411(5) 153.6 4_455
C103 H10F O15 0.98 2.6 3.429(6) 142.6 4_455
O1 H1 O102 0.84(6) 2.07(6) 2.905(3) 171(6) .
O2 H2AO O4 0.85(2) 1.94(2) 2.788(4) 177(4) 2_565
O2 H2BO O1 0.85(2) 1.95(3) 2.799(3) 171(5) .
O3 H3AO O11 0.84(2) 1.92(3) 2.743(4) 163(5) .
O3 H3BO O15 0.84(2) 2.06(3) 2.894(4) 173(5) 3_455
O4 H4AO O12 0.856(18) 1.878(18) 2.731(4) 174(4) .
O4 H4BO O14 0.835(18) 1.995(19) 2.829(4) 178(5) .
O5 H5AO O2 0.82(2) 2.00(3) 2.806(4) 170(5) 4_454
O5 H5BO O11 0.84(2) 1.93(2) 2.758(4) 166(4) .
O6 H6AO O13 0.88(2) 2.02(3) 2.885(5) 170(5) .
O6 H6BO O5 0.88(3) 1.99(3) 2.834(5) 161(6) .


#===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_cucooh
_audit_block_doi                 10.5517/ccdc.csd.cc1z8j2v
_database_code_depnum_ccdc_archive 'CCDC 1825437'
loop_
_audit_author_name
_audit_author_address
'Brian Skelton' 'University of Western Australia'
_audit_update_record             
;
2018-02-23 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;

_audit_creation_date             2014-05-13T10:00:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C64 H66 Cu4 F12 N10 O26 S4'
_chemical_formula_moiety         'C60 H58 Cu4 N10 O10, 4(C F3 O3 S), 4(H2 O)'
_chemical_formula_weight         2001.67

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

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

_cell_length_a                   12.5531(4)
_cell_length_b                   13.0741(4)
_cell_length_c                   14.6993(5)
_cell_angle_alpha                68.163(3)
_cell_angle_beta                 65.870(3)
_cell_angle_gamma                64.215(3)
_cell_volume                     1926.33(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    19791
_cell_measurement_theta_min      3.352
_cell_measurement_theta_max      67.234

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

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0216
-1 -1 0 0.0185
1 1 1 0.0737
0 1 0 0.0969
0 -1 0 0.1584
0 0 1 0.0422
-1 0 1 0.0599
1 1 2 0.0586
-1 -1 -1 0.0158

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.279
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
     CrysAlisPro, Oxford Diffraction Ltd.
;
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_T_max  0.833

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

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.0253075
_diffrn_orient_matrix_ub_12      -0.1076575
_diffrn_orient_matrix_ub_13      0.0834856
_diffrn_orient_matrix_ub_21      -0.0162194
_diffrn_orient_matrix_ub_22      0.0552395
_diffrn_orient_matrix_ub_23      0.082935
_diffrn_orient_matrix_ub_31      -0.139464
_diffrn_orient_matrix_ub_32      0.059126
_diffrn_orient_matrix_ub_33      0.0109322
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.024
_diffrn_reflns_number            38896
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         67.39
_diffrn_reflns_theta_full        67.39
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_reflns_number_total             6854
_reflns_number_gt                5933
_reflns_threshold_expression     I>2σ(I)

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

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

Water molecule and hydroxyl hydrogen atoms were refined with geometries
restrained to ideal values.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0644P)²+1.5314P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6854
_refine_ls_number_parameters     579
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.32
_refine_diff_density_rms         0.083

#----------------------------------------------------------------------------#
#                   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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.32231(3) 0.26436(3) 0.61314(3) 0.02016(11) Uani 1 1 d . . .
Cu2 Cu 0.50488(3) 0.05205(3) 0.73390(3) 0.02075(11) Uani 1 1 d . . .
N11 N 0.2344(2) 0.03785(18) 0.75803(16) 0.0214(4) Uani 1 1 d . . .
C12 C 0.2035(2) 0.0907(2) 0.67036(19) 0.0198(5) Uani 1 1 d . . .
C20 C 0.0881(2) 0.2012(2) 0.67300(19) 0.0221(5) Uani 1 1 d . . .
C21 C -0.0222(2) 0.1596(2) 0.7030(2) 0.0259(6) Uani 1 1 d . . .
H21A H -0.0091 0.1211 0.6517 0.039 Uiso 1 1 calc R . .
H21B H -0.0988 0.227 0.7062 0.039 Uiso 1 1 calc R . .
H21C H -0.0287 0.1043 0.7703 0.039 Uiso 1 1 calc R . .
C13 C 0.2661(2) 0.0456(2) 0.58353(19) 0.0207(5) Uani 1 1 d . . .
H13 H 0.2404 0.0844 0.5233 0.025 Uiso 1 1 calc R . .
C14 C 0.3665(2) -0.0567(2) 0.58614(19) 0.0204(5) Uani 1 1 d . . .
C15 C 0.4000(2) -0.1120(2) 0.67604(19) 0.0211(5) Uani 1 1 d . . .
H15 H 0.4678 -0.1829 0.6803 0.025 Uiso 1 1 calc R . .
C16 C 0.3322(2) -0.0613(2) 0.76035(19) 0.0207(5) Uani 1 1 d . . .
C60 C 0.3609(2) -0.1206(2) 0.86387(19) 0.0233(5) Uani 1 1 d . . .
C61 C 0.2847(3) -0.2039(2) 0.9232(2) 0.0262(6) Uani 1 1 d . . .
H61A H 0.3099 -0.2613 0.8841 0.039 Uiso 1 1 calc R . .
H61B H 0.1965 -0.1588 0.933 0.039 Uiso 1 1 calc R . .
H61C H 0.2994 -0.2445 0.9902 0.039 Uiso 1 1 calc R . .
C17 C 0.4440(2) -0.1022(2) 0.48980(18) 0.0195(5) Uani 1 1 d . . .
N21 N 0.20778(19) 0.31608(18) 0.52978(16) 0.0210(4) Uani 1 1 d . . .
C22 C 0.1043(2) 0.2866(2) 0.56668(19) 0.0216(5) Uani 1 1 d . . .
C23 C 0.0213(3) 0.3321(2) 0.5108(2) 0.0256(6) Uani 1 1 d . . .
H23 H -0.0509 0.3106 0.5371 0.031 Uiso 1 1 calc R . .
C24 C 0.0444(3) 0.4096(2) 0.4158(2) 0.0281(6) Uani 1 1 d . . .
H24 H -0.012 0.4419 0.3766 0.034 Uiso 1 1 calc R . .
C25 C 0.1502(3) 0.4391(2) 0.3789(2) 0.0273(6) Uani 1 1 d . . .
H25 H 0.1677 0.492 0.3142 0.033 Uiso 1 1 calc R . .
C26 C 0.2299(2) 0.3902(2) 0.4378(2) 0.0244(5) Uani 1 1 d . . .
H26 H 0.3032 0.4097 0.4122 0.029 Uiso 1 1 calc R . .
N31 N 0.1685(2) 0.29533(18) 0.73415(16) 0.0225(4) Uani 1 1 d . . .
C32 C 0.0724(2) 0.2636(2) 0.75024(19) 0.0225(5) Uani 1 1 d . . .
C33 C -0.0337(3) 0.2891(2) 0.8312(2) 0.0268(6) Uani 1 1 d . . .
H33 H -0.1014 0.2669 0.8421 0.032 Uiso 1 1 calc R . .
C34 C -0.0403(3) 0.3474(2) 0.8964(2) 0.0313(6) Uani 1 1 d . . .
H34 H -0.1127 0.3653 0.9522 0.038 Uiso 1 1 calc R . .
C35 C 0.0583(3) 0.3790(3) 0.8797(2) 0.0315(6) Uani 1 1 d . . .
H35 H 0.0556 0.4188 0.9236 0.038 Uiso 1 1 calc R . .
C36 C 0.1622(3) 0.3515(2) 0.7970(2) 0.0259(6) Uani 1 1 d . . .
H36 H 0.2308 0.3731 0.7847 0.031 Uiso 1 1 calc R . .
N41 N 0.5746(2) -0.12328(19) 0.78019(16) 0.0224(4) Uani 1 1 d . . .
C42 C 0.4998(2) -0.1868(2) 0.84492(19) 0.0223(5) Uani 1 1 d . . .
C43 C 0.5492(3) -0.3040(2) 0.8891(2) 0.0263(6) Uani 1 1 d . . .
H43 H 0.4961 -0.3476 0.9353 0.032 Uiso 1 1 calc R . .
C44 C 0.6765(3) -0.3573(2) 0.8653(2) 0.0284(6) Uani 1 1 d . . .
H44 H 0.7115 -0.4376 0.8953 0.034 Uiso 1 1 calc R . .
C45 C 0.7522(3) -0.2927(2) 0.7977(2) 0.0268(6) Uani 1 1 d . . .
H45 H 0.8398 -0.3277 0.7795 0.032 Uiso 1 1 calc R . .
C46 C 0.6973(3) -0.1756(2) 0.75691(19) 0.0244(5) Uani 1 1 d . . .
H46 H 0.7489 -0.1306 0.7105 0.029 Uiso 1 1 calc R . .
N51 N 0.3860(2) 0.04832(19) 0.87558(16) 0.0241(5) Uani 1 1 d . . .
C52 C 0.3248(2) -0.0288(2) 0.92230(19) 0.0233(5) Uani 1 1 d . . .
C53 C 0.2390(3) -0.0256(2) 1.0183(2) 0.0288(6) Uani 1 1 d . . .
H53 H 0.1954 -0.0799 1.0507 0.035 Uiso 1 1 calc R . .
C54 C 0.2170(3) 0.0572(3) 1.0669(2) 0.0329(6) Uani 1 1 d . . .
H54 H 0.158 0.0603 1.1327 0.039 Uiso 1 1 calc R . .
C55 C 0.2810(3) 0.1347(3) 1.0195(2) 0.0328(6) Uani 1 1 d . . .
H55 H 0.2678 0.1914 1.0522 0.039 Uiso 1 1 calc R . .
C56 C 0.3646(3) 0.1288(2) 0.9237(2) 0.0288(6) Uani 1 1 d . . .
H56 H 0.4086 0.1827 0.8904 0.035 Uiso 1 1 calc R . .
O1 O 0.42470(16) 0.21696(15) 0.69812(13) 0.0217(4) Uani 1 1 d D . .
H1 H 0.481(2) 0.244(3) 0.661(2) 0.033(9) Uiso 1 1 d D . .
O2 O 0.3477(2) 0.43925(17) 0.55203(16) 0.0312(4) Uani 1 1 d D . .
H2AO H 0.4183(18) 0.425(3) 0.552(3) 0.048(11) Uiso 1 1 d D . .
H2BO H 0.300(2) 0.492(3) 0.581(3) 0.045(11) Uiso 1 1 d D . .
O3 O 0.65769(19) 0.07612(18) 0.75579(16) 0.0308(4) Uani 1 1 d D . .
H3AO H 0.637(3) 0.132(3) 0.780(3) 0.053(12) Uiso 1 1 d D . .
H3BO H 0.719(2) 0.078(3) 0.705(2) 0.041(10) Uiso 1 1 d D . .
O4 O 0.8690(2) 0.0452(2) 0.59645(19) 0.0444(5) Uani 1 1 d D . .
H4AO H 0.856(4) 0.080(3) 0.537(2) 0.064(13) Uiso 1 1 d D . .
H4BO H 0.916(4) -0.024(2) 0.590(3) 0.074(15) Uiso 1 1 d D . .
O5 O 0.59228(19) 0.33460(19) 0.56072(16) 0.0341(5) Uani 1 1 d D . .
H5AO H 0.651(3) 0.297(3) 0.517(2) 0.048(11) Uiso 1 1 d D . .
H5BO H 0.632(3) 0.346(4) 0.590(3) 0.061(13) Uiso 1 1 d D . .
O11 O 0.40912(17) -0.04192(15) 0.41125(13) 0.0232(4) Uani 1 1 d . . .
O12 O 0.53776(16) -0.19181(15) 0.49726(13) 0.0225(4) Uani 1 1 d . . .
S2 S 0.11557(7) 0.73713(6) 0.65194(6) 0.03137(17) Uani 1 1 d . . .
O21 O 0.1561(2) 0.61433(19) 0.65775(18) 0.0407(5) Uani 1 1 d . . .
O22 O -0.0090(2) 0.80097(19) 0.64739(18) 0.0410(5) Uani 1 1 d . . .
O23 O 0.2040(2) 0.7952(2) 0.58142(18) 0.0436(5) Uani 1 1 d . . .
C2 C 0.1082(3) 0.7409(3) 0.7772(3) 0.0426(8) Uani 1 1 d . . .
F21 F 0.2136(2) 0.6784(2) 0.7978(2) 0.0701(7) Uani 1 1 d . . .
F22 F 0.0202(2) 0.6993(2) 0.85093(16) 0.0626(6) Uani 1 1 d . . .
F23 F 0.07976(19) 0.84999(18) 0.78214(17) 0.0537(5) Uani 1 1 d . . .
S3 S 0.62001(6) 0.36541(6) 0.79636(5) 0.02698(16) Uani 1 1 d . . .
O31 O 0.5881(2) 0.26066(18) 0.85106(16) 0.0372(5) Uani 1 1 d . . .
O32 O 0.68615(19) 0.37239(18) 0.68877(16) 0.0352(5) Uani 1 1 d . . .
O33 O 0.6680(2) 0.40034(18) 0.84964(17) 0.0372(5) Uani 1 1 d . . .
C3 C 0.4703(3) 0.4794(2) 0.7949(2) 0.0312(6) Uani 1 1 d . . .
F31 F 0.39731(17) 0.48733(17) 0.88991(14) 0.0468(5) Uani 1 1 d . . .
F32 F 0.41243(17) 0.45847(17) 0.74927(16) 0.0471(5) Uani 1 1 d . . .
F33 F 0.48347(17) 0.58343(14) 0.74502(15) 0.0429(4) Uani 1 1 d . . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O1 1.9080(18) . ?
Cu1 O12 1.9959(17) 2_656 ?
Cu1 N21 2.001(2) . ?
Cu1 N31 2.026(2) . ?
Cu1 O2 2.2379(19) . ?
Cu2 O1 1.9077(17) . ?
Cu2 O11 1.9843(17) 2_656 ?
Cu2 N51 2.003(2) . ?
Cu2 N41 2.016(2) . ?
Cu2 O3 2.233(2) . ?
N11 C12 1.343(3) . ?
N11 C16 1.344(3) . ?
C12 C13 1.389(4) . ?
C12 C20 1.537(3) . ?
C20 C32 1.536(4) . ?
C20 C22 1.539(3) . ?
C20 C21 1.544(3) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C13 C14 1.383(4) . ?
C13 H13 0.95 . ?
C14 C15 1.388(4) . ?
C14 C17 1.517(3) . ?
C15 C16 1.399(4) . ?
C15 H15 0.95 . ?
C16 C60 1.541(3) . ?
C60 C42 1.529(4) . ?
C60 C52 1.535(4) . ?
C60 C61 1.542(4) . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C17 O11 1.258(3) . ?
C17 O12 1.258(3) . ?
N21 C26 1.341(3) . ?
N21 C22 1.355(3) . ?
C22 C23 1.382(4) . ?
C23 C24 1.391(4) . ?
C23 H23 0.95 . ?
C24 C25 1.381(4) . ?
C24 H24 0.95 . ?
C25 C26 1.378(4) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
N31 C36 1.339(3) . ?
N31 C32 1.347(3) . ?
C32 C33 1.383(4) . ?
C33 C34 1.389(4) . ?
C33 H33 0.95 . ?
C34 C35 1.373(4) . ?
C34 H34 0.95 . ?
C35 C36 1.388(4) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
N41 C46 1.335(4) . ?
N41 C42 1.355(3) . ?
C42 C43 1.385(4) . ?
C43 C44 1.385(4) . ?
C43 H43 0.95 . ?
C44 C45 1.381(4) . ?
C44 H44 0.95 . ?
C45 C46 1.384(4) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
N51 C52 1.345(3) . ?
N51 C56 1.353(3) . ?
C52 C53 1.384(4) . ?
C53 C54 1.382(4) . ?
C53 H53 0.95 . ?
C54 C55 1.373(4) . ?
C54 H54 0.95 . ?
C55 C56 1.375(4) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
O1 H1 0.827(18) . ?
O2 H2AO 0.823(18) . ?
O2 H2BO 0.824(18) . ?
O3 H3AO 0.823(18) . ?
O3 H3BO 0.825(18) . ?
O4 H4AO 0.862(18) . ?
O4 H4BO 0.855(19) . ?
O5 H5AO 0.856(18) . ?
O5 H5BO 0.858(18) . ?
O11 Cu2 1.9843(17) 2_656 ?
O12 Cu1 1.9959(17) 2_656 ?
S2 O22 1.434(2) . ?
S2 O21 1.438(2) . ?
S2 O23 1.446(2) . ?
S2 C2 1.824(3) . ?
C2 F21 1.309(4) . ?
C2 F23 1.334(4) . ?
C2 F22 1.340(4) . ?
S3 O33 1.440(2) . ?
S3 O31 1.441(2) . ?
S3 O32 1.444(2) . ?
S3 C3 1.824(3) . ?
C3 F32 1.327(3) . ?
C3 F33 1.330(3) . ?
C3 F31 1.334(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O12 93.13(7) . 2_656 ?
O1 Cu1 N21 177.24(8) . . ?
O12 Cu1 N21 89.57(8) 2_656 . ?
O1 Cu1 N31 90.54(8) . . ?
O12 Cu1 N31 163.18(8) 2_656 . ?
N21 Cu1 N31 86.70(9) . . ?
O1 Cu1 O2 89.69(7) . . ?
O12 Cu1 O2 95.85(8) 2_656 . ?
N21 Cu1 O2 90.60(8) . . ?
N31 Cu1 O2 100.58(8) . . ?
O1 Cu2 O11 93.32(7) . 2_656 ?
O1 Cu2 N51 88.99(8) . . ?
O11 Cu2 N51 164.36(8) 2_656 . ?
O1 Cu2 N41 174.83(8) . . ?
O11 Cu2 N41 90.11(8) 2_656 . ?
N51 Cu2 N41 86.67(9) . . ?
O1 Cu2 O3 91.46(8) . . ?
O11 Cu2 O3 95.40(8) 2_656 . ?
N51 Cu2 O3 100.01(8) . . ?
N41 Cu2 O3 92.07(8) . . ?
C12 N11 C16 118.1(2) . . ?
N11 C12 C13 122.8(2) . . ?
N11 C12 C20 116.0(2) . . ?
C13 C12 C20 121.0(2) . . ?
C32 C20 C12 110.2(2) . . ?
C32 C20 C22 107.5(2) . . ?
C12 C20 C22 109.4(2) . . ?
C32 C20 C21 112.0(2) . . ?
C12 C20 C21 106.0(2) . . ?
C22 C20 C21 111.7(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C13 C12 119.0(2) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 118.8(2) . . ?
C13 C14 C17 120.2(2) . . ?
C15 C14 C17 120.8(2) . . ?
C14 C15 C16 118.8(2) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N11 C16 C15 122.4(2) . . ?
N11 C16 C60 116.0(2) . . ?
C15 C16 C60 121.6(2) . . ?
C42 C60 C52 108.0(2) . . ?
C42 C60 C16 109.5(2) . . ?
C52 C60 C16 110.6(2) . . ?
C42 C60 C61 111.7(2) . . ?
C52 C60 C61 111.4(2) . . ?
C16 C60 C61 105.7(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O11 C17 O12 128.2(2) . . ?
O11 C17 C14 115.5(2) . . ?
O12 C17 C14 116.2(2) . . ?
C26 N21 C22 119.4(2) . . ?
C26 N21 Cu1 118.09(17) . . ?
C22 N21 Cu1 122.23(17) . . ?
N21 C22 C23 120.9(2) . . ?
N21 C22 C20 115.0(2) . . ?
C23 C22 C20 124.1(2) . . ?
C22 C23 C24 119.4(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 118.6(2) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
N21 C26 C25 122.4(2) . . ?
N21 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C36 N31 C32 120.0(2) . . ?
C36 N31 Cu1 118.70(18) . . ?
C32 N31 Cu1 121.26(17) . . ?
N31 C32 C33 120.5(2) . . ?
N31 C32 C20 116.0(2) . . ?
C33 C32 C20 123.5(2) . . ?
C32 C33 C34 119.5(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 118.3(3) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
N31 C36 C35 122.1(3) . . ?
N31 C36 H36 119 . . ?
C35 C36 H36 119 . . ?
C46 N41 C42 119.3(2) . . ?
C46 N41 Cu2 119.15(17) . . ?
C42 N41 Cu2 121.00(18) . . ?
N41 C42 C43 120.8(2) . . ?
N41 C42 C60 115.6(2) . . ?
C43 C42 C60 123.6(2) . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 119.4(2) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 118.3(3) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 H45 120.8 . . ?
N41 C46 C45 122.6(2) . . ?
N41 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C52 N51 C56 119.6(2) . . ?
C52 N51 Cu2 122.07(17) . . ?
C56 N51 Cu2 118.34(18) . . ?
N51 C52 C53 120.6(2) . . ?
N51 C52 C60 115.4(2) . . ?
C53 C52 C60 123.9(2) . . ?
C54 C53 C52 119.6(3) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 119.6(3) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 118.8(3) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 H55 120.6 . . ?
N51 C56 C55 121.9(3) . . ?
N51 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
Cu2 O1 Cu1 113.94(9) . . ?
Cu2 O1 H1 105(2) . . ?
Cu1 O1 H1 104(2) . . ?
Cu1 O2 H2AO 104(3) . . ?
Cu1 O2 H2BO 120(3) . . ?
H2AO O2 H2BO 109(3) . . ?
Cu2 O3 H3AO 115(3) . . ?
Cu2 O3 H3BO 116(2) . . ?
H3AO O3 H3BO 108(3) . . ?
H4AO O4 H4BO 103(3) . . ?
H5AO O5 H5BO 102(2) . . ?
C17 O11 Cu2 129.45(16) . 2_656 ?
C17 O12 Cu1 129.21(16) . 2_656 ?
O22 S2 O21 114.84(13) . . ?
O22 S2 O23 114.38(14) . . ?
O21 S2 O23 115.16(14) . . ?
O22 S2 C2 103.46(15) . . ?
O21 S2 C2 103.50(15) . . ?
O23 S2 C2 103.26(15) . . ?
F21 C2 F23 107.9(3) . . ?
F21 C2 F22 108.3(3) . . ?
F23 C2 F22 107.4(3) . . ?
F21 C2 S2 111.8(2) . . ?
F23 C2 S2 111.2(2) . . ?
F22 C2 S2 110.2(2) . . ?
O33 S3 O31 114.70(13) . . ?
O33 S3 O32 114.85(13) . . ?
O31 S3 O32 114.87(13) . . ?
O33 S3 C3 103.80(13) . . ?
O31 S3 C3 103.29(13) . . ?
O32 S3 C3 103.08(13) . . ?
F32 C3 F33 107.9(2) . . ?
F32 C3 F31 108.2(2) . . ?
F33 C3 F31 107.1(2) . . ?
F32 C3 S3 111.2(2) . . ?
F33 C3 S3 111.1(2) . . ?
F31 C3 S3 111.1(2) . . ?

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
O1 H1 O5 0.827(18) 1.994(19) 2.811(3) 169(3) .
O2 H2AO O5 0.823(18) 2.01(2) 2.802(3) 160(3) .
O5 H5AO O23 0.856(18) 2.022(19) 2.877(3) 177(3) 2_666
O3 H3BO O4 0.825(18) 1.906(18) 2.716(3) 167(3) .
O2 H2BO O21 0.824(18) 2.057(18) 2.871(3) 170(3) .
O3 H3AO O31 0.823(18) 2.047(18) 2.868(3) 175(4) .
O5 H5BO O32 0.858(18) 2.024(19) 2.861(3) 165(4) .
O4 H4BO O22 0.855(19) 2.04(2) 2.829(3) 152(4) 1_645
O4 H4AO O23 0.862(18) 2.04(2) 2.875(4) 162(4) 2_666


#===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_nicooh
_audit_block_doi                 10.5517/ccdc.csd.cc1z8j3w
_database_code_depnum_ccdc_archive 'CCDC 1825438'
loop_
_audit_author_name
_audit_author_address
'Brian Skelton' 'University of Western Australia'
_audit_update_record             
;
2018-02-23 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;

_audit_creation_date             2014-05-15T08:25:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C31 H30.54 F3 N5 Ni O8.27 S'
_chemical_formula_moiety         'C30 H26 N5 Ni O3, C F3 O3 S, 2.27(H2 O)'
_chemical_formula_weight         753.23

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

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

_cell_length_a                   11.0416(3)
_cell_length_b                   11.7979(4)
_cell_length_c                   14.2305(3)
_cell_angle_alpha                104.917(2)
_cell_angle_beta                 98.643(2)
_cell_angle_gamma                113.012(3)
_cell_volume                     1581.79(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16651
_cell_measurement_theta_min      3.703
_cell_measurement_theta_max      37.35

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

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             777
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 2 0.0494
-1 0 0 0.037
1 -1 0 0.1114
-1 1 0 0.1105
0 -1 1 0.1641
6 8 -18 0.1649
-1 5 -4 0.1554
2 -5 -2 0.137
1 -1 -3 0.1637
-2 1 5 0.1357
3 -1 5 0.0958

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
       CrysAlisPro, Oxford Diffraction Ltd.

;
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  0.927

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

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      150(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_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      0.0543896
_diffrn_orient_matrix_ub_12      -0.0131717
_diffrn_orient_matrix_ub_13      0.0189036
_diffrn_orient_matrix_ub_21      0.0455229
_diffrn_orient_matrix_ub_22      0.0680944
_diffrn_orient_matrix_ub_23      0.0183092
_diffrn_orient_matrix_ub_31      -0.0161732
_diffrn_orient_matrix_ub_32      0.0064731
_diffrn_orient_matrix_ub_33      0.0468848
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_number            52816
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.48
_diffrn_reflns_theta_max         37.68
_diffrn_reflns_theta_full        37
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.955
_reflns_number_total             16092
_reflns_number_gt                12113
_reflns_threshold_expression     I>2σ(I)

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

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

The triflate anion is disordered over two sets of sites with occupancies
refined to 0.728(3) and its complement. The solvent was modelled as water
molecules. Water molecule O(1) was refined with full occupancy with 
the remainder refined with site occupancies assigned to match those of 
the disordered triflate anion after trial refinement and consideration 
of geometrical interactions. Hydrogen atoms for the coordinated water 
molecule and for the solvent water molecule O(1) were located and refined 
with geometries restrained to ideal values. Hydrogen atoms on the 
disordered water molecules O3, O4 and O5 were not located.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0518P)²+0.5428P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16092
_refine_ls_number_parameters     549
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.075

#----------------------------------------------------------------------------#
#                   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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.592254(15) 0.370542(16) 0.734326(12) 0.01648(4) Uani 1 1 d . . .
N11 N 0.40325(10) 0.36678(11) 0.70723(8) 0.01831(18) Uani 1 1 d . . .
C12 C 0.39203(12) 0.47982(13) 0.73611(11) 0.0203(2) Uani 1 1 d . . .
C13 C 0.26492(13) 0.48024(14) 0.71512(11) 0.0230(2) Uani 1 1 d . . .
H13 H 0.2587 0.5607 0.7329 0.028 Uiso 1 1 calc R . .
C14 C 0.14758(13) 0.36169(14) 0.66790(10) 0.0208(2) Uani 1 1 d . . .
C15 C 0.16052(13) 0.24660(14) 0.64097(11) 0.0229(2) Uani 1 1 d . . .
H15 H 0.0811 0.1644 0.6099 0.027 Uiso 1 1 calc R . .
C16 C 0.29012(12) 0.25131(13) 0.65952(10) 0.0193(2) Uani 1 1 d . . .
C17 C 0.00560(13) 0.35516(14) 0.64809(11) 0.0239(2) Uani 1 1 d . . .
O11 O -0.00941(11) 0.44305(13) 0.62308(11) 0.0358(3) Uani 1 1 d D . .
O12 O -0.08762(11) 0.25845(11) 0.65827(10) 0.0322(2) Uani 1 1 d . . .
C20 C 0.52506(13) 0.60791(13) 0.79427(12) 0.0240(3) Uani 1 1 d . . .
C21 C 0.48903(16) 0.72331(15) 0.82279(16) 0.0361(4) Uani 1 1 d . . .
H21A H 0.4235 0.7065 0.863 0.054 Uiso 1 1 calc R . .
H21B H 0.4481 0.7326 0.7609 0.054 Uiso 1 1 calc R . .
H21C H 0.5725 0.8044 0.8626 0.054 Uiso 1 1 calc R . .
C60 C 0.30795(12) 0.12471(13) 0.62791(10) 0.0205(2) Uani 1 1 d . . .
C61 C 0.16682(14) 0.00495(14) 0.57544(12) 0.0275(3) Uani 1 1 d . . .
H61A H 0.1787 -0.0752 0.5557 0.041 Uiso 1 1 calc R . .
H61B H 0.122 0.0143 0.515 0.041 Uiso 1 1 calc R . .
H61C H 0.1099 -0.0005 0.6223 0.041 Uiso 1 1 calc R . .
N21 N 0.67077(11) 0.54186(11) 0.69834(9) 0.0213(2) Uani 1 1 d . . .
C22 C 0.62583(14) 0.63265(14) 0.72830(12) 0.0255(3) Uani 1 1 d . . .
C23 C 0.67584(19) 0.74764(19) 0.70618(19) 0.0456(5) Uani 1 1 d . . .
H23 H 0.6427 0.8105 0.7267 0.055 Uiso 1 1 calc R . .
C24 C 0.7745(2) 0.7702(2) 0.6540(2) 0.0559(7) Uani 1 1 d . . .
H24 H 0.8078 0.8476 0.6372 0.067 Uiso 1 1 calc R . .
C25 C 0.82351(18) 0.6796(2) 0.62692(16) 0.0400(4) Uani 1 1 d . . .
H25 H 0.8923 0.6937 0.5924 0.048 Uiso 1 1 calc R . .
C26 C 0.77001(15) 0.56749(16) 0.65133(12) 0.0273(3) Uani 1 1 d . . .
H26 H 0.8051 0.5055 0.6341 0.033 Uiso 1 1 calc R . .
N31 N 0.64681(11) 0.50831(11) 0.87908(9) 0.0211(2) Uani 1 1 d . . .
C32 C 0.60024(13) 0.59963(14) 0.89097(11) 0.0245(3) Uani 1 1 d . . .
C33 C 0.62921(18) 0.68875(18) 0.98695(14) 0.0388(4) Uani 1 1 d . . .
H33 H 0.592 0.7498 0.9956 0.047 Uiso 1 1 calc R . .
C34 C 0.7126(2) 0.6880(2) 1.06990(14) 0.0452(5) Uani 1 1 d . . .
H34 H 0.7329 0.7487 1.1355 0.054 Uiso 1 1 calc R . .
C35 C 0.76532(19) 0.59969(19) 1.05672(12) 0.0371(4) Uani 1 1 d . . .
H35 H 0.825 0.5994 1.1121 0.044 Uiso 1 1 calc R . .
C36 C 0.72902(15) 0.51042(15) 0.95996(11) 0.0275(3) Uani 1 1 d . . .
H36 H 0.764 0.4477 0.9504 0.033 Uiso 1 1 calc R . .
N41 N 0.52570(11) 0.23388(11) 0.58785(9) 0.0207(2) Uani 1 1 d . . .
C42 C 0.39767(13) 0.13337(13) 0.55411(10) 0.0201(2) Uani 1 1 d . . .
C43 C 0.35002(15) 0.04087(15) 0.45680(11) 0.0261(3) Uani 1 1 d . . .
H43 H 0.2604 -0.0303 0.4342 0.031 Uiso 1 1 calc R . .
C44 C 0.43458(18) 0.05339(17) 0.39301(11) 0.0305(3) Uani 1 1 d . . .
H44 H 0.4026 -0.0082 0.326 0.037 Uiso 1 1 calc R . .
C45 C 0.56495(18) 0.15571(16) 0.42765(11) 0.0293(3) Uani 1 1 d . . .
H45 H 0.6244 0.1665 0.3853 0.035 Uiso 1 1 calc R . .
C46 C 0.60693(16) 0.24238(15) 0.52585(11) 0.0258(3) Uani 1 1 d . . .
H46 H 0.6979 0.3115 0.5508 0.031 Uiso 1 1 calc R . .
N51 N 0.50807(11) 0.20161(11) 0.77304(8) 0.01857(18) Uani 1 1 d . . .
C52 C 0.37878(12) 0.10894(12) 0.72212(10) 0.0192(2) Uani 1 1 d . . .
C53 C 0.31513(14) 0.00169(14) 0.75158(12) 0.0248(3) Uani 1 1 d . . .
H53 H 0.223 -0.0612 0.7163 0.03 Uiso 1 1 calc R . .
C54 C 0.38689(16) -0.01299(15) 0.83288(12) 0.0280(3) Uani 1 1 d . . .
H54 H 0.3443 -0.0852 0.8543 0.034 Uiso 1 1 calc R . .
C55 C 0.52112(16) 0.07917(15) 0.88197(12) 0.0283(3) Uani 1 1 d . . .
H55 H 0.5735 0.0706 0.9367 0.034 Uiso 1 1 calc R . .
C56 C 0.57785(14) 0.18460(14) 0.84954(11) 0.0242(2) Uani 1 1 d . . .
H56 H 0.6704 0.2477 0.8831 0.029 Uiso 1 1 calc R . .
O1 O 0.77982(10) 0.37040(10) 0.76510(8) 0.02331(19) Uani 1 1 d D . .
H1AO H 0.806(2) 0.3268(19) 0.7219(15) 0.046(6) Uiso 1 1 d D . .
H1BO H 0.847(2) 0.4433(16) 0.7938(17) 0.053(7) Uiso 1 1 d D . .
S2 S 1.09513(8) 0.71285(8) 0.93169(9) 0.03093(17) Uani 0.728(3) 1 d P A 1
O21 O 0.9756(4) 0.6168(4) 0.8496(3) 0.0628(10) Uani 0.728(3) 1 d P A 1
O22 O 1.2236(6) 0.7429(7) 0.9088(4) 0.0486(14) Uani 0.728(3) 1 d P A 1
O23 O 1.0942(2) 0.7006(2) 1.02813(16) 0.0459(5) Uani 0.728(3) 1 d P A 1
C2 C 1.0739(3) 0.8615(3) 0.9411(3) 0.0441(6) Uani 0.728(3) 1 d PU A 1
F21 F 1.1758(6) 0.9625(5) 1.0118(6) 0.0899(18) Uani 0.728(3) 1 d P A 1
F22 F 1.0715(2) 0.8885(2) 0.8574(2) 0.0656(6) Uani 0.728(3) 1 d P A 1
F23 F 0.9573(6) 0.8453(5) 0.9630(5) 0.0980(18) Uani 0.728(3) 1 d P A 1
S3 S 1.0940(2) 0.7245(3) 0.8981(2) 0.0352(5) Uani 0.272(3) 1 d P A 2
O31 O 0.9830(10) 0.6060(10) 0.8895(7) 0.062(3) Uani 0.272(3) 1 d P A 2
O32 O 1.0704(7) 0.7800(10) 0.8184(5) 0.076(3) Uani 0.272(3) 1 d P A 2
O33 O 1.2277(17) 0.7292(16) 0.9206(9) 0.033(2) Uani 0.272(3) 1 d P A 2
C3 C 1.1015(9) 0.8463(9) 1.0099(9) 0.058(2) Uani 0.272(3) 1 d PU A 2
F31 F 1.1212(8) 0.8105(8) 1.0894(5) 0.086(2) Uani 0.272(3) 1 d P A 2
F32 F 0.9797(15) 0.8602(11) 0.9936(12) 0.082(5) Uani 0.272(3) 1 d P A 2
F33 F 1.1962(12) 0.9672(13) 1.0250(14) 0.075(4) Uani 0.272(3) 1 d PU A 2
O2 O -0.13690(19) 0.31698(16) 0.40501(16) 0.0608(4) Uani 1 1 d D . .
H2AO H -0.095(3) 0.374(3) 0.4642(7) 0.091 Uiso 1 1 d D . .
H2BO H -0.121(3) 0.342(3) 0.3570(14) 0.091 Uiso 1 1 d D . .
O3 O -0.1048(6) 0.1109(3) 0.7776(3) 0.132(2) Uani 0.728(3) 1 d P . .
O4 O 0.0550(7) 0.0140(7) 0.7829(5) 0.0598(18) Uani 0.272(3) 1 d P . .
O5 O -0.0329(6) 0.0724(6) 0.7313(5) 0.0495(15) Uani 0.272(3) 1 d P . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N11 2.0452(10) . ?
Ni1 O1 2.0522(9) . ?
Ni1 N41 2.0899(12) . ?
Ni1 N31 2.0943(12) . ?
Ni1 N21 2.0965(12) . ?
Ni1 N51 2.1001(11) . ?
N11 C16 1.3474(17) . ?
N11 C12 1.3510(16) . ?
C12 C13 1.3925(17) . ?
C12 C20 1.5432(19) . ?
C13 C14 1.3871(19) . ?
C13 H13 0.95 . ?
C14 C15 1.3826(19) . ?
C14 C17 1.5181(17) . ?
C15 C16 1.3918(17) . ?
C15 H15 0.95 . ?
C16 C60 1.5436(18) . ?
C17 O11 1.2393(18) . ?
C17 O12 1.2625(18) . ?
C20 C21 1.5375(19) . ?
C20 C32 1.543(2) . ?
C20 C22 1.551(2) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C60 C61 1.5388(18) . ?
C60 C52 1.5396(19) . ?
C60 C42 1.5438(19) . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
N21 C26 1.3435(17) . ?
N21 C22 1.3489(17) . ?
C22 C23 1.390(2) . ?
C23 C24 1.388(3) . ?
C23 H23 0.95 . ?
C24 C25 1.374(3) . ?
C24 H24 0.95 . ?
C25 C26 1.381(2) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
N31 C36 1.3427(19) . ?
N31 C32 1.3487(18) . ?
C32 C33 1.393(2) . ?
C33 C34 1.388(3) . ?
C33 H33 0.95 . ?
C34 C35 1.366(3) . ?
C34 H34 0.95 . ?
C35 C36 1.387(2) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
N41 C46 1.3439(18) . ?
N41 C42 1.3518(17) . ?
C42 C43 1.3927(19) . ?
C43 C44 1.391(2) . ?
C43 H43 0.95 . ?
C44 C45 1.376(2) . ?
C44 H44 0.95 . ?
C45 C46 1.383(2) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
N51 C56 1.3418(17) . ?
N51 C52 1.3488(16) . ?
C52 C53 1.3918(19) . ?
C53 C54 1.390(2) . ?
C53 H53 0.95 . ?
C54 C55 1.380(2) . ?
C54 H54 0.95 . ?
C55 C56 1.388(2) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
O1 H1AO 0.854(15) . ?
O1 H1BO 0.828(15) . ?
S2 O23 1.418(2) . ?
S2 O22 1.431(6) . ?
S2 O21 1.441(3) . ?
S2 C2 1.833(3) . ?
C2 F21 1.301(7) . ?
C2 F22 1.310(4) . ?
C2 F23 1.322(6) . ?
S3 O31 1.414(9) . ?
S3 O33 1.438(17) . ?
S3 O32 1.487(8) . ?
S3 C3 1.814(10) . ?
C3 F31 1.322(13) . ?
C3 F33 1.335(16) . ?
C3 F32 1.410(16) . ?
O2 H2AO 0.851(13) . ?
O2 H2BO 0.824(16) . ?


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
N11 Ni1 O1 177.84(4) . . ?
N11 Ni1 N41 87.31(4) . . ?
O1 Ni1 N41 93.33(4) . . ?
N11 Ni1 N31 88.95(4) . . ?
O1 Ni1 N31 90.42(4) . . ?
N41 Ni1 N31 176.24(4) . . ?
N11 Ni1 N21 89.37(4) . . ?
O1 Ni1 N21 92.58(4) . . ?
N41 Ni1 N21 98.06(5) . . ?
N31 Ni1 N21 81.54(5) . . ?
N11 Ni1 N51 88.65(4) . . ?
O1 Ni1 N51 89.37(4) . . ?
N41 Ni1 N51 83.21(4) . . ?
N31 Ni1 N51 97.06(4) . . ?
N21 Ni1 N51 177.59(4) . . ?
C16 N11 C12 120.15(10) . . ?
C16 N11 Ni1 119.75(8) . . ?
C12 N11 Ni1 120.10(8) . . ?
N11 C12 C13 121.14(12) . . ?
N11 C12 C20 117.47(10) . . ?
C13 C12 C20 121.39(11) . . ?
C14 C13 C12 119.15(12) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 118.97(11) . . ?
C15 C14 C17 119.38(12) . . ?
C13 C14 C17 121.63(12) . . ?
C14 C15 C16 119.89(12) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
N11 C16 C15 120.62(12) . . ?
N11 C16 C60 118.32(10) . . ?
C15 C16 C60 121.05(11) . . ?
O11 C17 O12 125.81(13) . . ?
O11 C17 C14 118.16(12) . . ?
O12 C17 C14 116.03(12) . . ?
C21 C20 C12 109.04(11) . . ?
C21 C20 C32 109.76(13) . . ?
C12 C20 C32 111.03(11) . . ?
C21 C20 C22 109.57(12) . . ?
C12 C20 C22 110.68(12) . . ?
C32 C20 C22 106.72(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C61 C60 C52 109.34(11) . . ?
C61 C60 C16 109.79(10) . . ?
C52 C60 C16 109.84(10) . . ?
C61 C60 C42 109.47(11) . . ?
C52 C60 C42 108.98(10) . . ?
C16 C60 C42 109.39(11) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C26 N21 C22 118.84(12) . . ?
C26 N21 Ni1 122.05(10) . . ?
C22 N21 Ni1 119.00(9) . . ?
N21 C22 C23 120.66(14) . . ?
N21 C22 C20 117.43(12) . . ?
C23 C22 C20 121.77(13) . . ?
C24 C23 C22 119.71(16) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.36(16) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 118.17(15) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
N21 C26 C25 123.15(15) . . ?
N21 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C36 N31 C32 118.97(13) . . ?
C36 N31 Ni1 122.13(10) . . ?
C32 N31 Ni1 118.89(10) . . ?
N31 C32 C33 120.34(15) . . ?
N31 C32 C20 117.49(12) . . ?
C33 C32 C20 121.99(14) . . ?
C34 C33 C32 119.72(17) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 119.71(16) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 117.94(17) . . ?
C34 C35 H35 121 . . ?
C36 C35 H35 121 . . ?
N31 C36 C35 123.18(16) . . ?
N31 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C46 N41 C42 118.68(12) . . ?
C46 N41 Ni1 121.89(10) . . ?
C42 N41 Ni1 119.43(9) . . ?
N41 C42 C43 120.86(13) . . ?
N41 C42 C60 117.43(11) . . ?
C43 C42 C60 121.70(12) . . ?
C44 C43 C42 119.50(14) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C45 C44 C43 119.47(14) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 118.07(14) . . ?
C44 C45 H45 121 . . ?
C46 C45 H45 121 . . ?
N41 C46 C45 123.37(15) . . ?
N41 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
C56 N51 C52 118.57(11) . . ?
C56 N51 Ni1 121.83(9) . . ?
C52 N51 Ni1 119.56(9) . . ?
N51 C52 C53 121.17(12) . . ?
N51 C52 C60 116.87(11) . . ?
C53 C52 C60 121.91(12) . . ?
C54 C53 C52 119.74(13) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C55 C54 C53 118.81(13) . . ?
C55 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
C54 C55 C56 118.50(14) . . ?
C54 C55 H55 120.7 . . ?
C56 C55 H55 120.7 . . ?
N51 C56 C55 123.08(13) . . ?
N51 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?
Ni1 O1 H1AO 123.7(16) . . ?
Ni1 O1 H1BO 115.9(17) . . ?
H1AO O1 H1BO 105.3(18) . . ?
O23 S2 O22 115.1(3) . . ?
O23 S2 O21 115.46(18) . . ?
O22 S2 O21 115.5(3) . . ?
O23 S2 C2 104.22(16) . . ?
O22 S2 C2 103.2(3) . . ?
O21 S2 C2 100.5(2) . . ?
F21 C2 F22 106.6(4) . . ?
F21 C2 F23 109.8(5) . . ?
F22 C2 F23 108.6(4) . . ?
F21 C2 S2 110.0(3) . . ?
F22 C2 S2 113.0(2) . . ?
F23 C2 S2 108.7(3) . . ?
O31 S3 O33 115.9(9) . . ?
O31 S3 O32 115.0(5) . . ?
O33 S3 O32 113.6(8) . . ?
O31 S3 C3 104.9(6) . . ?
O33 S3 C3 103.7(6) . . ?
O32 S3 C3 101.4(6) . . ?
F31 C3 F33 111.9(13) . . ?
F31 C3 F32 111.9(10) . . ?
F33 C3 F32 101.8(11) . . ?
F31 C3 S3 109.2(7) . . ?
F33 C3 S3 112.5(9) . . ?
F32 C3 S3 109.4(8) . . ?
H2AO O2 H2BO 117(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
O1 H1AO O12 0.854(15) 1.883(17) 2.7100(14) 163(2) 1_655
O1 H1BO O21 0.828(15) 1.841(16) 2.660(4) 170(3) .
O1 H1BO O31 0.828(15) 1.893(18) 2.700(9) 165(2) .
O2 H2AO O11 0.851(13) 2.116(9) 2.915(2) 156(3) .
O2 H2BO O11 0.824(16) 2.29(3) 2.826(2) 123(2) 2_566


#===END
