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

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

data_gekhl
_database_code_depnum_ccdc_archive 'CCDC 1588912'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_audit_creation_date             2016-05-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H17 N3 O2'
_chemical_formula_sum            'C18 H17 N3 O2'
_chemical_formula_weight         307.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         C17H17O3N3
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.4861(3)
_cell_length_b                   7.4773(3)
_cell_length_c                   27.3003(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.532(4)
_cell_angle_gamma                90
_cell_volume                     1521.04(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2143
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.0850
_cell_measurement_theta_min      5.9720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4473
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.994
_diffrn_reflns_theta_min         6.005
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   18.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7513   38.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega   44.00   69.00   1.0000    3.1150
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega   41.00  113.00   1.0000    3.1150
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -89.0000 -156.8710 72

#__ type_ start__ end____ width___ exp.time_
  4 omega   47.00   77.00   1.0000    3.1150
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
  5 omega   90.00  163.00   1.0000    3.1150
omega____ theta____ kappa____ phi______ frames
    -      107.0000   61.0000 -150.0000 73

#__ type_ start__ end____ width___ exp.time_
  6 omega   43.00  129.00   1.0000    3.1150
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -77.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00   69.00   1.0000    3.1150
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega   37.00   69.00   1.0000    3.1150
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
  9 omega   97.00  175.00   1.0000    3.1150
omega____ theta____ kappa____ phi______ frames
    -      107.0000   45.0000  150.0000 78

#__ type_ start__ end____ width___ exp.time_
 10 omega   19.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7513   38.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
 11 omega -109.00  -78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.7513 -178.0000 -180.0000 31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0331347000
_diffrn_orient_matrix_UB_12      -0.0035015000
_diffrn_orient_matrix_UB_13      0.0548702000
_diffrn_orient_matrix_UB_21      0.2020022000
_diffrn_orient_matrix_UB_22      -0.0300380000
_diffrn_orient_matrix_UB_23      0.0141544000
_diffrn_orient_matrix_UB_31      0.0292019000
_diffrn_orient_matrix_UB_32      0.2036009000
_diffrn_orient_matrix_UB_33      0.0028910000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2389
_reflns_number_total             2808
_reflns_odcompleteness_completeness 98.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+0.1851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1111
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.82622(17) 0.20208(15) 0.45109(4) 0.0435(3) Uani 1 1 d . . . . .
H1 H 0.7897 0.1941 0.4791 0.065 Uiso 1 1 calc GR . . . .
O2 O 0.59937(15) 0.56209(14) 0.61889(4) 0.0341(3) Uani 1 1 d . . . . .
N1 N 0.70317(15) 0.31562(16) 0.53187(4) 0.0273(3) Uani 1 1 d . . . . .
N2 N 0.54430(16) 0.28459(15) 0.65276(4) 0.0279(3) Uani 1 1 d . . . . .
N3 N 0.57847(16) 0.10544(15) 0.64115(4) 0.0283(3) Uani 1 1 d . . . . .
C1 C 0.84293(19) 0.3763(2) 0.43922(5) 0.0323(3) Uani 1 1 d . . . . .
C2 C 0.9151(2) 0.4189(2) 0.39533(5) 0.0407(4) Uani 1 1 d . . . . .
H2 H 0.9493 0.3258 0.3745 0.049 Uiso 1 1 calc R . . . .
C3 C 0.9369(2) 0.5948(3) 0.38209(5) 0.0414(4) Uani 1 1 d . . . . .
H3 H 0.9851 0.6219 0.3520 0.050 Uiso 1 1 calc R . . . .
C4 C 0.8893(2) 0.7330(2) 0.41223(5) 0.0391(4) Uani 1 1 d . . . . .
H4 H 0.9060 0.8541 0.4032 0.047 Uiso 1 1 calc R . . . .
C5 C 0.8170(2) 0.6916(2) 0.45572(5) 0.0337(3) Uani 1 1 d . . . . .
H5 H 0.7835 0.7859 0.4763 0.040 Uiso 1 1 calc R . . . .
C6 C 0.79201(18) 0.5143(2) 0.47015(5) 0.0282(3) Uani 1 1 d . . . . .
C7 C 0.72232(18) 0.47797(19) 0.51708(5) 0.0276(3) Uani 1 1 d . . . . .
H7 H 0.6905 0.5747 0.5371 0.033 Uiso 1 1 calc R . . . .
C8 C 0.64276(18) 0.27697(18) 0.57751(5) 0.0258(3) Uani 1 1 d . . . . .
C9 C 0.59483(18) 0.39790(18) 0.61573(5) 0.0258(3) Uani 1 1 d . . . . .
C10 C 0.62785(18) 0.10627(19) 0.59399(5) 0.0276(3) Uani 1 1 d . . . . .
C11 C 0.6599(2) -0.0624(2) 0.56744(6) 0.0398(4) Uani 1 1 d . . . . .
H11A H 0.7196 -0.1491 0.5905 0.060 Uiso 1 1 calc R . . . .
H11B H 0.7364 -0.0379 0.5410 0.060 Uiso 1 1 calc R . . . .
H11C H 0.5450 -0.1116 0.5533 0.060 Uiso 1 1 calc R . . . .
C12 C 0.4556(2) -0.0297(2) 0.65767(6) 0.0351(3) Uani 1 1 d . . . . .
H12A H 0.4565 -0.0240 0.6936 0.053 Uiso 1 1 calc R . . . .
H12B H 0.4943 -0.1488 0.6481 0.053 Uiso 1 1 calc R . . . .
H12C H 0.3339 -0.0067 0.6424 0.053 Uiso 1 1 calc R . . . .
C13 C 0.53403(18) 0.33622(19) 0.70265(5) 0.0269(3) Uani 1 1 d . . . . .
C14 C 0.42768(19) 0.48233(19) 0.71214(5) 0.0308(3) Uani 1 1 d . . . . .
H14 H 0.3632 0.5453 0.6859 0.037 Uiso 1 1 calc R . . . .
C15 C 0.4169(2) 0.5351(2) 0.76064(6) 0.0357(3) Uani 1 1 d . . . . .
H15 H 0.3453 0.6353 0.7675 0.043 Uiso 1 1 calc R . . . .
C16 C 0.5096(2) 0.4428(2) 0.79906(5) 0.0376(4) Uani 1 1 d . . . . .
H16 H 0.5009 0.4793 0.8321 0.045 Uiso 1 1 calc R . . . .
C17 C 0.6152(2) 0.2968(2) 0.78929(5) 0.0355(3) Uani 1 1 d . . . . .
H17 H 0.6780 0.2329 0.8157 0.043 Uiso 1 1 calc R . . . .
C18 C 0.62912(19) 0.2439(2) 0.74096(5) 0.0313(3) Uani 1 1 d . . . . .
H18 H 0.7031 0.1455 0.7342 0.038 Uiso 1 1 calc R . . . .


_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
O1 H1 0.8400 . ?
O1 C1 1.351(2) . ?
O2 C9 1.2309(18) . ?
N1 C7 1.2916(19) . ?
N1 C8 1.3962(17) . ?
N2 N3 1.4057(16) . ?
N2 C9 1.3987(17) . ?
N2 C13 1.4249(16) . ?
N3 C10 1.3732(17) . ?
N3 C12 1.4667(18) . ?
C1 C2 1.397(2) . ?
C1 C6 1.409(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.3865(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(2) . ?
C6 C7 1.4546(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.4516(18) . ?
C8 C10 1.3615(19) . ?
C10 C11 1.4859(19) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.391(2) . ?
C13 C18 1.391(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(2) . ?
C18 H18 0.9500 . ?

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
C1 O1 H1 109.5 . . ?
C7 N1 C8 121.92(12) . . ?
N3 N2 C13 120.10(11) . . ?
C9 N2 N3 110.27(10) . . ?
C9 N2 C13 124.75(12) . . ?
N2 N3 C12 117.01(11) . . ?
C10 N3 N2 106.16(10) . . ?
C10 N3 C12 121.66(12) . . ?
O1 C1 C2 118.51(14) . . ?
O1 C1 C6 121.71(13) . . ?
C2 C1 C6 119.78(15) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.49(15) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.74(14) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.01(16) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.73(15) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 122.14(14) . . ?
C5 C6 C1 118.24(13) . . ?
C5 C6 C7 119.57(13) . . ?
N1 C7 C6 120.72(13) . . ?
N1 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N1 C8 C9 129.52(12) . . ?
C10 C8 N1 122.20(12) . . ?
C10 C8 C9 108.22(11) . . ?
O2 C9 N2 124.13(12) . . ?
O2 C9 C8 131.65(12) . . ?
N2 C9 C8 104.18(11) . . ?
N3 C10 C11 121.63(12) . . ?
C8 C10 N3 110.61(12) . . ?
C8 C10 C11 127.76(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 118.40(12) . . ?
C18 C13 N2 120.91(13) . . ?
C18 C13 C14 120.69(13) . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.13(14) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.59(14) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.94(13) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.12(14) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 119.52(14) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?

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
O1 C1 C2 C3 -179.09(14) . . . . ?
O1 C1 C6 C5 178.70(13) . . . . ?
O1 C1 C6 C7 1.4(2) . . . . ?
N1 C8 C9 O2 -2.5(3) . . . . ?
N1 C8 C9 N2 179.97(13) . . . . ?
N1 C8 C10 N3 175.55(12) . . . . ?
N1 C8 C10 C11 -3.8(2) . . . . ?
N2 N3 C10 C8 5.81(16) . . . . ?
N2 N3 C10 C11 -174.81(13) . . . . ?
N2 C13 C14 C15 -179.67(13) . . . . ?
N2 C13 C18 C17 -179.51(13) . . . . ?
N3 N2 C9 O2 -171.24(13) . . . . ?
N3 N2 C9 C8 6.57(14) . . . . ?
N3 N2 C13 C14 -152.00(13) . . . . ?
N3 N2 C13 C18 28.54(19) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C1 C6 C7 N1 -0.6(2) . . . . ?
C2 C1 C6 C5 -0.4(2) . . . . ?
C2 C1 C6 C7 -177.73(13) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C4 C5 C6 C1 0.1(2) . . . . ?
C4 C5 C6 C7 177.54(13) . . . . ?
C5 C6 C7 N1 -177.91(13) . . . . ?
C6 C1 C2 C3 0.0(2) . . . . ?
C7 N1 C8 C9 -1.1(2) . . . . ?
C7 N1 C8 C10 -177.82(13) . . . . ?
C8 N1 C7 C6 177.64(12) . . . . ?
C9 N2 N3 C10 -7.78(15) . . . . ?
C9 N2 N3 C12 -147.35(12) . . . . ?
C9 N2 C13 C14 55.19(19) . . . . ?
C9 N2 C13 C18 -124.26(15) . . . . ?
C9 C8 C10 N3 -1.81(17) . . . . ?
C9 C8 C10 C11 178.85(14) . . . . ?
C10 C8 C9 O2 174.63(15) . . . . ?
C10 C8 C9 N2 -2.93(15) . . . . ?
C12 N3 C10 C8 143.05(13) . . . . ?
C12 N3 C10 C11 -37.6(2) . . . . ?
C13 N2 N3 C10 -164.19(12) . . . . ?
C13 N2 N3 C12 56.25(17) . . . . ?
C13 N2 C9 O2 -16.2(2) . . . . ?
C13 N2 C9 C8 161.64(12) . . . . ?
C13 C14 C15 C16 -0.5(2) . . . . ?
C14 C13 C18 C17 1.0(2) . . . . ?
C14 C15 C16 C17 0.4(2) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C16 C17 C18 C13 -1.2(2) . . . . ?
C18 C13 C14 C15 -0.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2015ncs0768za
_database_code_depnum_ccdc_archive 'CCDC 1588921'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_audit_creation_date             2016-03-15
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H64 Cu4 N12 O14, 3(C2 H3 N)'
_chemical_formula_sum            'C78 H73 Cu4 N15 O14'
_chemical_formula_weight         1698.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C74 H82 N12 O16 Cl1 Cu4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   21.9366(3)
_cell_length_b                   18.2644(3)
_cell_length_c                   18.6976(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.4839(15)
_cell_angle_gamma                90
_cell_volume                     7284.83(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4520
_cell_measurement_theta_min      2.3690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3496
_exptl_crystal_recrystallization_method 
'The material was recrystallised from MeCN as supplied'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24167
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  23.00   1.00   10.00    --  -16.00 -72.00-120.00   93
  2  ω    -28.00  74.00   1.00   10.00    --  -16.00  72.00   0.00  102
  3  ω    -69.00 -35.00   1.00   10.00    --  -16.00  18.00   0.00   34
  4  ω    -25.00  -9.00   1.00   10.00    --  -16.00 -54.00 120.00   16
  5  ω    -55.00 -11.00   1.00   10.00    --  -16.00  72.00  30.00   44
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0087014000
_diffrn_orient_matrix_UB_12      -0.0016267000
_diffrn_orient_matrix_UB_13      0.0389582000
_diffrn_orient_matrix_UB_21      0.0015210000
_diffrn_orient_matrix_UB_22      0.0387780000
_diffrn_orient_matrix_UB_23      0.0016049000
_diffrn_orient_matrix_UB_31      -0.0320691000
_diffrn_orient_matrix_UB_32      0.0013799000
_diffrn_orient_matrix_UB_33      0.0011532000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7539
_reflns_number_total             8316
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8316
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+11.2276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0760
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 N201, C201, C202
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
N201 \\sim C201 \\sim C202: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Rigid body (RIGU) restrains
 N201, C201, C202
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N201, C201, C202
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C201(0.5) N201(0.5) C202(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
6.a Free rotating group:
 C201(N201,C202)
6.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35)
6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C102(H10A,H10B,
 H10C), C202(H20A,H20B,H20C)
6.e Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.67372(2) 0.73253(2) 0.50988(2) 0.01343(6) Uani 1 1 d . . . . .
Cu2 Cu 0.74552(2) 0.88289(2) 0.55083(2) 0.01472(6) Uani 1 1 d . . . . .
O1 O 0.68738(5) 0.79282(7) 0.59626(6) 0.0170(2) Uani 1 1 d . . . . .
O2 O 0.59039(6) 0.50603(7) 0.60343(7) 0.0224(3) Uani 1 1 d . . . . .
O3 O 0.67558(5) 0.67902(6) 0.41896(6) 0.0146(2) Uani 1 1 d . . . . .
O4 O 0.76721(6) 0.94808(7) 0.63040(6) 0.0196(2) Uani 1 1 d . . . . .
O5 O 0.71566(5) 0.81520(6) 0.46993(6) 0.0134(2) Uani 1 1 d . . . . .
O6 O 0.67725(6) 0.80873(6) 0.34465(6) 0.0179(2) Uani 1 1 d . . . . .
H6 H 0.6808 0.7638 0.3543 0.027 Uiso 1 1 calc GR . . . .
O7 O 0.58203(5) 0.80648(7) 0.44576(7) 0.0195(2) Uani 1 1 d . . . . .
N1 N 0.62373(6) 0.65873(8) 0.54789(8) 0.0157(3) Uani 1 1 d . . . . .
N2 N 0.58125(7) 0.47576(8) 0.48016(8) 0.0194(3) Uani 1 1 d . . . . .
N3 N 0.59459(7) 0.51008(8) 0.41794(8) 0.0181(3) Uani 1 1 d . . . . .
N4 N 0.71121(6) 0.95688(7) 0.47769(7) 0.0147(3) Uani 1 1 d . . . . .
N5 N 0.58638(6) 0.92047(8) 0.39201(8) 0.0169(3) Uani 1 1 d . . . . .
N6 N 0.63130(6) 0.96367(8) 0.36474(8) 0.0169(3) Uani 1 1 d . . . . .
C1 C 0.65667(8) 0.78927(9) 0.64888(9) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.66874(8) 0.84167(10) 0.70596(9) 0.0206(3) Uani 1 1 d . . . . .
H2 H 0.7004 0.8774 0.7070 0.025 Uiso 1 1 calc R . . . .
C3 C 0.63562(9) 0.84211(11) 0.76037(10) 0.0246(4) Uani 1 1 d . . . . .
H3 H 0.6449 0.8781 0.7981 0.030 Uiso 1 1 calc R . . . .
C4 C 0.58866(9) 0.79036(11) 0.76078(10) 0.0263(4) Uani 1 1 d . . . . .
H4 H 0.5648 0.7922 0.7971 0.032 Uiso 1 1 calc R . . . .
C5 C 0.57765(9) 0.73697(11) 0.70783(10) 0.0236(4) Uani 1 1 d . . . . .
H5 H 0.5465 0.7011 0.7086 0.028 Uiso 1 1 calc R . . . .
C6 C 0.61147(8) 0.73384(9) 0.65185(9) 0.0178(3) Uani 1 1 d . . . . .
C7 C 0.59933(8) 0.67175(9) 0.60389(9) 0.0179(3) Uani 1 1 d . . . . .
H7 H 0.5706 0.6365 0.6139 0.021 Uiso 1 1 calc R . . . .
C8 C 0.60847(7) 0.59214(9) 0.51001(9) 0.0164(3) Uani 1 1 d . . . . .
C9 C 0.59254(8) 0.52320(9) 0.54036(10) 0.0186(3) Uani 1 1 d . . . . .
C10 C 0.60803(7) 0.58189(9) 0.43779(9) 0.0164(3) Uani 1 1 d . . . . .
C11 C 0.58001(8) 0.39777(9) 0.48323(10) 0.0194(3) Uani 1 1 d . . . . .
C12 C 0.54314(8) 0.36456(11) 0.52535(11) 0.0247(4) Uani 1 1 d . . . . .
H12 H 0.5201 0.3934 0.5522 0.030 Uiso 1 1 calc R . . . .
C13 C 0.54056(9) 0.28854(11) 0.52747(12) 0.0290(4) Uani 1 1 d . . . . .
H13 H 0.5154 0.2652 0.5558 0.035 Uiso 1 1 calc R . . . .
C14 C 0.57434(10) 0.24657(11) 0.48870(12) 0.0313(4) Uani 1 1 d . . . . .
H14 H 0.5719 0.1947 0.4899 0.038 Uiso 1 1 calc R . . . .
C15 C 0.61178(10) 0.28032(11) 0.44802(11) 0.0283(4) Uani 1 1 d . . . . .
H15 H 0.6355 0.2513 0.4221 0.034 Uiso 1 1 calc R . . . .
C16 C 0.61486(9) 0.35627(10) 0.44490(10) 0.0236(4) Uani 1 1 d . . . . .
H16 H 0.6404 0.3794 0.4170 0.028 Uiso 1 1 calc R . . . .
C17 C 0.55240(9) 0.49153(10) 0.34662(10) 0.0237(4) Uani 1 1 d . . . . .
H17A H 0.5576 0.4398 0.3355 0.035 Uiso 1 1 calc GR . . . .
H17B H 0.5627 0.5220 0.3079 0.035 Uiso 1 1 calc GR . . . .
H17C H 0.5089 0.5005 0.3490 0.035 Uiso 1 1 calc GR . . . .
C18 C 0.62080(8) 0.63919(9) 0.38575(9) 0.0172(3) Uani 1 1 d . . . . .
H18A H 0.6265 0.6156 0.3401 0.021 Uiso 1 1 calc R . . . .
H18B H 0.5846 0.6730 0.3726 0.021 Uiso 1 1 calc R . . . .
C19 C 0.76169(8) 1.01989(10) 0.62636(10) 0.0189(3) Uani 1 1 d . . . . .
C20 C 0.78594(9) 1.06090(11) 0.69097(10) 0.0245(4) Uani 1 1 d . . . . .
H20 H 0.8066 1.0362 0.7346 0.029 Uiso 1 1 calc R . . . .
C21 C 0.78018(10) 1.13622(11) 0.69182(11) 0.0290(4) Uani 1 1 d . . . . .
H21 H 0.7963 1.1622 0.7362 0.035 Uiso 1 1 calc R . . . .
C22 C 0.75113(10) 1.17480(10) 0.62860(12) 0.0292(4) Uani 1 1 d . . . . .
H22 H 0.7470 1.2265 0.6299 0.035 Uiso 1 1 calc R . . . .
C23 C 0.72868(9) 1.13692(10) 0.56455(11) 0.0244(4) Uani 1 1 d . . . . .
H23 H 0.7097 1.1632 0.5212 0.029 Uiso 1 1 calc R . . . .
C24 C 0.73315(8) 1.05951(9) 0.56131(10) 0.0191(3) Uani 1 1 d . . . . .
C25 C 0.71007(8) 1.02614(9) 0.49058(10) 0.0176(3) Uani 1 1 d . . . . .
H25 H 0.6927 1.0574 0.4504 0.021 Uiso 1 1 calc R . . . .
C26 C 0.69198(8) 0.92980(9) 0.40073(9) 0.0153(3) Uani 1 1 d . . . . .
C27 C 0.67709(7) 0.84807(9) 0.40913(8) 0.0141(3) Uani 1 1 d . . . . .
C28 C 0.60888(8) 0.85414(9) 0.41825(9) 0.0157(3) Uani 1 1 d . . . . .
C29 C 0.74310(8) 0.94409(10) 0.36029(10) 0.0195(3) Uani 1 1 d . . . . .
H29A H 0.7471 0.9969 0.3535 0.029 Uiso 1 1 calc GR . . . .
H29B H 0.7324 0.9200 0.3122 0.029 Uiso 1 1 calc GR . . . .
H29C H 0.7830 0.9246 0.3890 0.029 Uiso 1 1 calc GR . . . .
C30 C 0.52843(8) 0.95427(10) 0.39522(9) 0.0189(3) Uani 1 1 d . . . . .
C31 C 0.47769(9) 0.91195(12) 0.40188(11) 0.0301(4) Uani 1 1 d . . . . .
H31 H 0.4809 0.8601 0.4037 0.036 Uiso 1 1 calc R . . . .
C32 C 0.42183(10) 0.94609(13) 0.40596(12) 0.0360(5) Uani 1 1 d . . . . .
H32 H 0.3869 0.9172 0.4103 0.043 Uiso 1 1 calc R . . . .
C33 C 0.41673(9) 1.02122(13) 0.40370(11) 0.0320(5) Uani 1 1 d . . . . .
H33 H 0.3787 1.0442 0.4075 0.038 Uiso 1 1 calc R . . . .
C34 C 0.46718(10) 1.06297(12) 0.39587(13) 0.0367(5) Uani 1 1 d . . . . .
H34 H 0.4636 1.1148 0.3936 0.044 Uiso 1 1 calc R . . . .
C35 C 0.52318(9) 1.02990(11) 0.39129(12) 0.0310(4) Uani 1 1 d . . . . .
H35 H 0.5577 1.0589 0.3855 0.037 Uiso 1 1 calc R . . . .
C36 C 0.61476(9) 0.95976(10) 0.28331(9) 0.0230(4) Uani 1 1 d . . . . .
H36A H 0.6177 0.9089 0.2678 0.035 Uiso 1 1 calc GR . . . .
H36B H 0.6438 0.9902 0.2636 0.035 Uiso 1 1 calc GR . . . .
H36C H 0.5718 0.9775 0.2647 0.035 Uiso 1 1 calc GR . . . .
N101 N 0.77398(10) 1.13293(11) 0.39199(11) 0.0426(5) Uani 1 1 d . . . . .
C101 C 0.80450(11) 1.13932(13) 0.35079(12) 0.0371(5) Uani 1 1 d . . . . .
C102 C 0.84256(13) 1.14674(19) 0.29769(14) 0.0572(7) Uani 1 1 d . . . . .
H10A H 0.8195 1.1278 0.2500 0.086 Uiso 1 1 calc GR . . . .
H10B H 0.8815 1.1190 0.3144 0.086 Uiso 1 1 calc GR . . . .
H10C H 0.8525 1.1985 0.2927 0.086 Uiso 1 1 calc GR . . . .
C201 C 0.4925(4) 0.7119(2) 0.2544(6) 0.055(2) Uani 0.5 1 d . U P A -1
N201 N 0.4849(5) 0.6539(2) 0.2697(6) 0.117(5) Uani 0.5 1 d G U P A -1
C202 C 0.5137(4) 0.7915(2) 0.2436(8) 0.068(3) Uani 0.5 1 d G U P A -1
H20A H 0.4928 0.8086 0.1942 0.103 Uiso 0.5 1 calc GR . P A -1
H20B H 0.5592 0.7926 0.2491 0.103 Uiso 0.5 1 calc GR . P A -1
H20C H 0.5023 0.8235 0.2805 0.103 Uiso 0.5 1 calc GR . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9198(12) . ?
Cu1 O3 1.9695(11) . ?
Cu1 O5 2.0012(11) . ?
Cu1 N1 1.9716(14) . ?
Cu2 O1 2.3578(12) . ?
Cu2 O3 2.0339(11) 7_666 ?
Cu2 O4 1.8782(12) . ?
Cu2 O5 1.9452(11) . ?
Cu2 N4 1.9450(14) . ?
O1 C1 1.3172(19) . ?
O2 C9 1.232(2) . ?
O3 Cu2 2.0340(11) 7_666 ?
O3 C18 1.4181(19) . ?
O4 C19 1.318(2) . ?
O5 C27 1.3856(18) . ?
O6 H6 0.8400 . ?
O6 C27 1.4042(19) . ?
O7 C28 1.229(2) . ?
N1 C7 1.304(2) . ?
N1 C8 1.408(2) . ?
N2 N3 1.4109(19) . ?
N2 C9 1.396(2) . ?
N2 C11 1.426(2) . ?
N3 C10 1.376(2) . ?
N3 C17 1.474(2) . ?
N4 C25 1.289(2) . ?
N4 C26 1.487(2) . ?
N5 N6 1.4450(19) . ?
N5 C28 1.356(2) . ?
N5 C30 1.427(2) . ?
N6 C26 1.480(2) . ?
N6 C36 1.482(2) . ?
C1 C2 1.412(2) . ?
C1 C6 1.427(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(2) . ?
C6 C7 1.432(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.457(2) . ?
C8 C10 1.361(2) . ?
C10 C18 1.499(2) . ?
C11 C12 1.393(2) . ?
C11 C16 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.416(2) . ?
C19 C24 1.428(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.419(2) . ?
C24 C25 1.437(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.544(2) . ?
C26 C29 1.514(2) . ?
C27 C28 1.549(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.384(3) . ?
C30 C35 1.387(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(3) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N101 C101 1.138(3) . ?
C101 C102 1.445(3) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C201 N201 1.1208 . ?
C201 C202 1.5531 . ?
C202 H20A 0.9800 . ?
C202 H20B 0.9800 . ?
C202 H20C 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
O1 Cu1 O3 168.58(5) . . ?
O1 Cu1 O5 83.46(5) . . ?
O1 Cu1 N1 94.57(5) . . ?
O3 Cu1 O5 87.04(5) . . ?
O3 Cu1 N1 95.57(5) . . ?
N1 Cu1 O5 173.24(5) . . ?
O3 Cu2 O1 90.51(4) 7_666 . ?
O4 Cu2 O1 102.44(5) . . ?
O4 Cu2 O3 95.19(5) . 7_666 ?
O4 Cu2 O5 174.96(5) . . ?
O4 Cu2 N4 95.83(6) . . ?
O5 Cu2 O1 74.00(4) . . ?
O5 Cu2 O3 88.46(5) . 7_666 ?
N4 Cu2 O1 125.79(5) . . ?
N4 Cu2 O3 138.26(5) . 7_666 ?
N4 Cu2 O5 83.67(5) . . ?
Cu1 O1 Cu2 95.08(4) . . ?
C1 O1 Cu1 126.39(11) . . ?
C1 O1 Cu2 135.83(11) . . ?
Cu1 O3 Cu2 102.93(5) . 7_666 ?
C18 O3 Cu1 116.52(10) . . ?
C18 O3 Cu2 114.56(10) . 7_666 ?
C19 O4 Cu2 125.64(11) . . ?
Cu2 O5 Cu1 106.86(5) . . ?
C27 O5 Cu1 112.78(9) . . ?
C27 O5 Cu2 113.14(9) . . ?
C27 O6 H6 109.5 . . ?
C7 N1 Cu1 122.12(12) . . ?
C7 N1 C8 117.86(14) . . ?
C8 N1 Cu1 119.75(11) . . ?
N3 N2 C11 119.11(14) . . ?
C9 N2 N3 110.93(13) . . ?
C9 N2 C11 126.08(15) . . ?
N2 N3 C17 115.88(13) . . ?
C10 N3 N2 105.87(13) . . ?
C10 N3 C17 120.85(14) . . ?
C25 N4 Cu2 124.86(12) . . ?
C25 N4 C26 119.60(14) . . ?
C26 N4 Cu2 115.18(10) . . ?
C28 N5 N6 113.26(13) . . ?
C28 N5 C30 128.60(14) . . ?
C30 N5 N6 117.78(13) . . ?
N5 N6 C26 103.09(12) . . ?
N5 N6 C36 108.20(13) . . ?
C26 N6 C36 115.20(13) . . ?
O1 C1 C2 119.52(15) . . ?
O1 C1 C6 123.03(15) . . ?
C2 C1 C6 117.44(15) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.51(17) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.96(17) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.86(16) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.83(17) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 124.53(15) . . ?
C5 C6 C1 119.20(16) . . ?
C5 C6 C7 116.19(16) . . ?
N1 C7 C6 126.59(16) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
N1 C8 C9 126.97(15) . . ?
C10 C8 N1 124.31(15) . . ?
C10 C8 C9 108.70(15) . . ?
O2 C9 N2 125.09(16) . . ?
O2 C9 C8 131.23(17) . . ?
N2 C9 C8 103.65(14) . . ?
N3 C10 C18 123.43(15) . . ?
C8 C10 N3 110.51(15) . . ?
C8 C10 C18 126.06(15) . . ?
C12 C11 N2 118.48(16) . . ?
C16 C11 N2 120.43(16) . . ?
C16 C11 C12 121.09(17) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 118.94(18) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.53(18) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.95(18) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.47(19) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.00(17) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 C10 109.96(13) . . ?
O3 C18 H18A 109.7 . . ?
O3 C18 H18B 109.7 . . ?
C10 C18 H18A 109.7 . . ?
C10 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
O4 C19 C20 117.81(16) . . ?
O4 C19 C24 124.70(16) . . ?
C20 C19 C24 117.49(16) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.29(18) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.18(18) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.00(18) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.70(18) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C25 124.01(16) . . ?
C23 C24 C19 119.29(16) . . ?
C23 C24 C25 116.66(16) . . ?
N4 C25 C24 124.77(16) . . ?
N4 C25 H25 117.6 . . ?
C24 C25 H25 117.6 . . ?
N4 C26 C27 104.01(12) . . ?
N4 C26 C29 110.49(13) . . ?
N6 C26 N4 108.86(13) . . ?
N6 C26 C27 105.14(13) . . ?
N6 C26 C29 113.16(13) . . ?
C29 C26 C27 114.60(14) . . ?
O5 C27 O6 111.06(13) . . ?
O5 C27 C26 113.53(13) . . ?
O5 C27 C28 111.19(12) . . ?
O6 C27 C26 111.37(12) . . ?
O6 C27 C28 109.09(13) . . ?
C26 C27 C28 100.07(12) . . ?
O7 C28 N5 127.92(15) . . ?
O7 C28 C27 124.40(15) . . ?
N5 C28 C27 107.67(13) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N5 120.33(16) . . ?
C31 C30 C35 120.17(17) . . ?
C35 C30 N5 119.50(16) . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.40(19) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(2) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.53(18) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(2) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 119.6(2) . . ?
C30 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N101 C101 C102 179.1(3) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N201 C201 C202 170.1 . . ?
C201 C202 H20A 109.5 . . ?
C201 C202 H20B 109.5 . . ?
C201 C202 H20C 109.5 . . ?
H20A C202 H20B 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 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
Cu1 O1 C1 C2 -174.69(12) . . . . ?
Cu1 O1 C1 C6 6.0(2) . . . . ?
Cu1 O3 C18 C10 -60.75(15) . . . . ?
Cu1 O5 C27 O6 -82.57(13) . . . . ?
Cu1 O5 C27 C26 151.02(10) . . . . ?
Cu1 O5 C27 C28 39.10(15) . . . . ?
Cu1 N1 C7 C6 -9.6(2) . . . . ?
Cu1 N1 C8 C9 156.67(13) . . . . ?
Cu1 N1 C8 C10 -21.5(2) . . . . ?
Cu2 O1 C1 C2 -18.2(2) . . . . ?
Cu2 O1 C1 C6 162.47(12) . . . . ?
Cu2 O3 C18 C10 59.45(15) 7_666 . . . ?
Cu2 O4 C19 C20 -174.11(12) . . . . ?
Cu2 O4 C19 C24 5.7(2) . . . . ?
Cu2 O5 C27 O6 155.99(10) . . . . ?
Cu2 O5 C27 C26 29.58(15) . . . . ?
Cu2 O5 C27 C28 -82.34(13) . . . . ?
Cu2 N4 C25 C24 -1.0(2) . . . . ?
Cu2 N4 C26 N6 137.59(10) . . . . ?
Cu2 N4 C26 C27 25.89(14) . . . . ?
Cu2 N4 C26 C29 -97.57(13) . . . . ?
O1 Cu2 O4 C19 -132.82(13) . . . . ?
O1 C1 C2 C3 176.96(16) . . . . ?
O1 C1 C6 C5 -175.90(16) . . . . ?
O1 C1 C6 C7 7.4(3) . . . . ?
O3 Cu2 O4 C19 135.51(13) 7_666 . . . ?
O4 C19 C20 C21 -177.89(17) . . . . ?
O4 C19 C24 C23 178.43(16) . . . . ?
O4 C19 C24 C25 -3.9(3) . . . . ?
O5 C27 C28 O7 -39.5(2) . . . . ?
O5 C27 C28 N5 139.48(14) . . . . ?
O6 C27 C28 O7 83.34(19) . . . . ?
O6 C27 C28 N5 -97.71(15) . . . . ?
N1 C8 C9 O2 -2.4(3) . . . . ?
N1 C8 C9 N2 179.58(15) . . . . ?
N1 C8 C10 N3 176.73(14) . . . . ?
N1 C8 C10 C18 -2.7(3) . . . . ?
N2 N3 C10 C8 4.70(18) . . . . ?
N2 N3 C10 C18 -175.86(14) . . . . ?
N2 C11 C12 C13 178.66(17) . . . . ?
N2 C11 C16 C15 -178.90(17) . . . . ?
N3 N2 C9 O2 -173.12(16) . . . . ?
N3 N2 C9 C8 5.02(18) . . . . ?
N3 N2 C11 C12 -153.50(16) . . . . ?
N3 N2 C11 C16 26.5(2) . . . . ?
N3 C10 C18 O3 -132.05(16) . . . . ?
N4 Cu2 O4 C19 -4.17(14) . . . . ?
N4 C26 C27 O5 -35.11(16) . . . . ?
N4 C26 C27 O6 -161.35(12) . . . . ?
N4 C26 C27 C28 83.43(13) . . . . ?
N5 N6 C26 N4 -79.35(14) . . . . ?
N5 N6 C26 C27 31.59(15) . . . . ?
N5 N6 C26 C29 157.38(14) . . . . ?
N5 C30 C31 C32 179.10(18) . . . . ?
N5 C30 C35 C34 -178.74(18) . . . . ?
N6 N5 C28 O7 178.77(16) . . . . ?
N6 N5 C28 C27 -0.13(18) . . . . ?
N6 N5 C30 C31 162.93(16) . . . . ?
N6 N5 C30 C35 -16.8(2) . . . . ?
N6 C26 C27 O5 -149.48(13) . . . . ?
N6 C26 C27 O6 84.28(15) . . . . ?
N6 C26 C27 C28 -30.94(15) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C6 C7 N1 -5.1(3) . . . . ?
C2 C1 C6 C5 4.8(2) . . . . ?
C2 C1 C6 C7 -171.93(16) . . . . ?
C2 C3 C4 C5 2.7(3) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C4 C5 C6 C1 -2.3(3) . . . . ?
C4 C5 C6 C7 174.68(17) . . . . ?
C5 C6 C7 N1 178.11(17) . . . . ?
C6 C1 C2 C3 -3.7(3) . . . . ?
C7 N1 C8 C9 -29.2(2) . . . . ?
C7 N1 C8 C10 152.71(17) . . . . ?
C8 N1 C7 C6 176.36(16) . . . . ?
C8 C10 C18 O3 47.3(2) . . . . ?
C9 N2 N3 C10 -6.14(18) . . . . ?
C9 N2 N3 C17 -143.07(15) . . . . ?
C9 N2 C11 C12 50.8(2) . . . . ?
C9 N2 C11 C16 -129.28(19) . . . . ?
C9 C8 C10 N3 -1.69(19) . . . . ?
C9 C8 C10 C18 178.89(15) . . . . ?
C10 C8 C9 O2 175.92(18) . . . . ?
C10 C8 C9 N2 -2.05(18) . . . . ?
C11 N2 N3 C10 -165.31(14) . . . . ?
C11 N2 N3 C17 57.8(2) . . . . ?
C11 N2 C9 O2 -15.7(3) . . . . ?
C11 N2 C9 C8 162.41(15) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C12 C11 C16 C15 1.1(3) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C16 -1.1(3) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C16 C11 C12 C13 -1.3(3) . . . . ?
C17 N3 C10 C8 139.01(16) . . . . ?
C17 N3 C10 C18 -41.6(2) . . . . ?
C19 C20 C21 C22 -1.1(3) . . . . ?
C19 C24 C25 N4 1.4(3) . . . . ?
C20 C19 C24 C23 -1.8(2) . . . . ?
C20 C19 C24 C25 175.85(16) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C22 C23 C24 C19 0.0(3) . . . . ?
C22 C23 C24 C25 -177.78(17) . . . . ?
C23 C24 C25 N4 179.13(16) . . . . ?
C24 C19 C20 C21 2.3(3) . . . . ?
C25 N4 C26 N6 -49.04(19) . . . . ?
C25 N4 C26 C27 -160.74(14) . . . . ?
C25 N4 C26 C29 75.81(18) . . . . ?
C26 N4 C25 C24 -173.67(14) . . . . ?
C26 C27 C28 O7 -159.72(16) . . . . ?
C26 C27 C28 N5 19.23(16) . . . . ?
C28 N5 N6 C26 -20.12(17) . . . . ?
C28 N5 N6 C36 102.34(16) . . . . ?
C28 N5 C30 C31 -24.5(3) . . . . ?
C28 N5 C30 C35 155.83(18) . . . . ?
C29 C26 C27 O5 85.63(17) . . . . ?
C29 C26 C27 O6 -40.61(18) . . . . ?
C29 C26 C27 C28 -155.84(14) . . . . ?
C30 N5 N6 C26 153.60(14) . . . . ?
C30 N5 N6 C36 -83.94(17) . . . . ?
C30 N5 C28 O7 5.9(3) . . . . ?
C30 N5 C28 C27 -173.02(15) . . . . ?
C30 C31 C32 C33 -0.2(3) . . . . ?
C31 C30 C35 C34 1.5(3) . . . . ?
C31 C32 C33 C34 1.3(3) . . . . ?
C32 C33 C34 C35 -0.9(3) . . . . ?
C33 C34 C35 C30 -0.5(3) . . . . ?
C35 C30 C31 C32 -1.2(3) . . . . ?
C36 N6 C26 N4 163.01(13) . . . . ?
C36 N6 C26 C27 -86.05(16) . . . . ?
C36 N6 C26 C29 39.74(19) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-02-01
_olex2_date_sample_submission    2015-12-15
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id 18SSA(LCOL)Cu(green)
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.390
_oxdiff_exptl_absorpt_empirical_full_min 0.819



#===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_2015ncs0769z_twin1a_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1588915'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_audit_creation_date             2016-03-15
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H25 Cu N3 O4, H2 O'
_chemical_formula_sum            'C23 H27 Cu N3 O5'
_chemical_formula_weight         489.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu4 (C18 H16 N3 O2)4 (C5 H9 O2)2 Cl O4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8165(3)
_cell_length_b                   12.1809(6)
_cell_length_c                   13.8681(5)
_cell_angle_alpha                97.444(3)
_cell_angle_beta                 98.421(3)
_cell_angle_gamma                102.838(4)
_cell_volume                     1094.80(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7007
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.8200
_cell_measurement_theta_min      3.0930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Lath
_exptl_crystal_F_000             510
_exptl_crystal_recrystallization_method 
'The material was recrystallised from MeCN as supplied'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9202
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         2.101
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  73.00   1.00   15.00    --  -17.00  72.00   0.00  100
  2  ω    -69.00  22.00   1.00   15.00    --  -17.00 -72.00-120.00   91
  3  ω    -68.00  22.00   1.00   15.00    --  -17.00 -72.00  60.00   90
  4  ω    -82.00  -7.00   1.00   15.00    --  -17.00   0.00-120.00   75
  5  ω    -17.00  -1.00   1.00   15.00    --  -17.00  54.00-180.00   16
  6  ω    -80.00  73.00   1.00   15.00    --  -17.00   0.00-150.00  153
  7  ω    -71.00 -38.00   1.00   15.00    --  -17.00 -72.00-180.00   33
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0376209000
_diffrn_orient_matrix_UB_12      0.0601826000
_diffrn_orient_matrix_UB_13      0.0072194000
_diffrn_orient_matrix_UB_21      0.0577947000
_diffrn_orient_matrix_UB_22      -0.0012573000
_diffrn_orient_matrix_UB_23      0.0465602000
_diffrn_orient_matrix_UB_31      0.0837938000
_diffrn_orient_matrix_UB_32      -0.0068609000
_diffrn_orient_matrix_UB_33      -0.0230430000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7361
_reflns_number_total             9202
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         9202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²+1.6711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1424
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8235(8) 0.1765(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3.a Free rotating group:
 O101(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.79027(6) 0.60804(3) 0.67609(3) 0.00935(13) Uani 1 1 d . . . . .
O1 O 0.8828(4) 0.6823(2) 0.57324(17) 0.0133(5) Uani 1 1 d . . . . .
O2 O 0.7207(4) 0.52587(19) 0.78700(17) 0.0120(5) Uani 1 1 d . . . . .
O3 O 0.8813(4) 0.7525(2) 0.76478(17) 0.0141(5) Uani 1 1 d . . . . .
O4 O 0.5702(4) 0.7663(2) 0.70352(18) 0.0166(5) Uani 1 1 d . . . . .
N1 N 0.6856(4) 0.4589(2) 0.5892(2) 0.0097(5) Uani 1 1 d . . . . .
N2 N 0.5111(4) 0.2341(2) 0.7240(2) 0.0119(6) Uani 1 1 d . . . . .
N3 N 0.5687(4) 0.3353(2) 0.7940(2) 0.0116(6) Uani 1 1 d . . . . .
C1 C 0.8728(5) 0.6363(3) 0.4806(2) 0.0103(6) Uani 1 1 d . . . . .
C2 C 0.9544(5) 0.7090(3) 0.4171(2) 0.0119(6) Uani 1 1 d . . . . .
H2 H 1.0140 0.7876 0.4424 0.014 Uiso 1 1 calc R . . . .
C3 C 0.9491(5) 0.6680(3) 0.3188(2) 0.0122(6) Uani 1 1 d . . . . .
H3 H 1.0059 0.7187 0.2779 0.015 Uiso 1 1 calc R . . . .
C4 C 0.8617(5) 0.5532(3) 0.2786(2) 0.0132(6) Uani 1 1 d . . . . .
H4 H 0.8582 0.5256 0.2109 0.016 Uiso 1 1 calc R . . . .
C5 C 0.7809(5) 0.4811(3) 0.3390(2) 0.0118(6) Uani 1 1 d . . . . .
H5 H 0.7207 0.4030 0.3120 0.014 Uiso 1 1 calc R . . . .
C6 C 0.7844(5) 0.5192(3) 0.4400(2) 0.0098(6) Uani 1 1 d . . . . .
C7 C 0.6973(5) 0.4360(3) 0.4960(2) 0.0105(6) Uani 1 1 d . . . . .
H7 H 0.6448 0.3593 0.4631 0.013 Uiso 1 1 calc R . . . .
C8 C 0.6096(5) 0.3780(3) 0.6454(2) 0.0091(6) Uani 1 1 d . . . . .
C9 C 0.5258(5) 0.2624(3) 0.6324(2) 0.0110(6) Uani 1 1 d . . . . .
C10 C 0.6382(5) 0.4232(3) 0.7472(2) 0.0100(6) Uani 1 1 d . . . . .
C11 C 0.4611(5) 0.1742(3) 0.5410(2) 0.0134(6) Uani 1 1 d . . . . .
H11A H 0.5823 0.1622 0.5150 0.020 Uiso 1 1 calc GR . . . .
H11B H 0.3726 0.2002 0.4912 0.020 Uiso 1 1 calc GR . . . .
H11C H 0.3859 0.1023 0.5567 0.020 Uiso 1 1 calc GR . . . .
C12 C 0.3628(5) 0.1398(3) 0.7470(3) 0.0146(7) Uani 1 1 d . . . . .
H12A H 0.4124 0.1239 0.8125 0.022 Uiso 1 1 calc GR . . . .
H12B H 0.3445 0.0717 0.6972 0.022 Uiso 1 1 calc GR . . . .
H12C H 0.2316 0.1603 0.7469 0.022 Uiso 1 1 calc GR . . . .
C13 C 0.6198(5) 0.3302(3) 0.8974(2) 0.0126(7) Uani 1 1 d . . . . .
C14 C 0.4822(6) 0.3465(3) 0.9592(3) 0.0212(8) Uani 1 1 d . . . . .
H14 H 0.3575 0.3643 0.9346 0.025 Uiso 1 1 calc R . . . .
C15 C 0.5317(7) 0.3359(4) 1.0585(3) 0.0278(9) Uani 1 1 d . . . . .
H15 H 0.4405 0.3475 1.1024 0.033 Uiso 1 1 calc R . . . .
C16 C 0.7121(7) 0.3089(3) 1.0929(3) 0.0271(9) Uani 1 1 d . . . . .
H16 H 0.7415 0.2984 1.1597 0.033 Uiso 1 1 calc R . . . .
C17 C 0.8505(7) 0.2971(3) 1.0316(3) 0.0245(8) Uani 1 1 d . . . . .
H17 H 0.9771 0.2817 1.0567 0.029 Uiso 1 1 calc R . . . .
C18 C 0.8042(6) 0.3076(3) 0.9329(3) 0.0197(8) Uani 1 1 d . . . . .
H18 H 0.8987 0.2994 0.8901 0.024 Uiso 1 1 calc R . . . .
C19 C 0.7446(5) 0.8084(3) 0.7536(2) 0.0114(6) Uani 1 1 d . . . . .
C20 C 0.8034(5) 0.9344(3) 0.8032(2) 0.0128(7) Uani 1 1 d . . . . .
C21 C 0.7900(6) 1.0058(3) 0.7195(3) 0.0177(7) Uani 1 1 d . . . . .
H21A H 0.8871 0.9922 0.6765 0.027 Uiso 1 1 calc GR . . . .
H21B H 0.8234 1.0870 0.7481 0.027 Uiso 1 1 calc GR . . . .
H21C H 0.6508 0.9834 0.6807 0.027 Uiso 1 1 calc GR . . . .
C22 C 1.0213(5) 0.9681(3) 0.8628(3) 0.0163(7) Uani 1 1 d . . . . .
H22A H 1.0285 0.9253 0.9178 0.024 Uiso 1 1 calc GR . . . .
H22B H 1.0588 1.0502 0.8889 0.024 Uiso 1 1 calc GR . . . .
H22C H 1.1164 0.9506 0.8199 0.024 Uiso 1 1 calc GR . . . .
C23 C 0.6514(5) 0.9541(3) 0.8707(3) 0.0177(7) Uani 1 1 d . . . . .
H23A H 0.5120 0.9301 0.8323 0.027 Uiso 1 1 calc GR . . . .
H23B H 0.6822 1.0354 0.8989 0.027 Uiso 1 1 calc GR . . . .
H23C H 0.6627 0.9094 0.9242 0.027 Uiso 1 1 calc GR . . . .
O101 O 0.2488(4) 0.8687(2) 0.6374(2) 0.0202(6) Uani 1 1 d . . . . .
H10A H 0.3419 0.8397 0.6634 0.030 Uiso 1 1 d G . . . .
H10B H 0.1326 0.8232 0.6334 0.030 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.896(2) . ?
Cu1 O2 1.999(2) . ?
Cu1 O3 1.930(2) . ?
Cu1 N1 1.967(3) . ?
O1 C1 1.320(4) . ?
O2 C10 1.266(4) . ?
O3 C19 1.274(4) . ?
O4 C19 1.246(4) . ?
N1 C7 1.304(4) . ?
N1 C8 1.391(4) . ?
N2 N3 1.407(4) . ?
N2 C9 1.370(4) . ?
N2 C12 1.455(4) . ?
N3 C10 1.355(4) . ?
N3 C13 1.439(4) . ?
C1 C2 1.413(4) . ?
C1 C6 1.423(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(5) . ?
C6 C7 1.433(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(4) . ?
C8 C10 1.416(4) . ?
C9 C11 1.493(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.387(5) . ?
C13 C18 1.381(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.537(5) . ?
C20 C21 1.542(5) . ?
C20 C22 1.530(5) . ?
C20 C23 1.531(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O101 H10A 0.8497 . ?
O101 H10B 0.8496 . ?

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 O2 174.11(10) . . ?
O1 Cu1 O3 89.14(10) . . ?
O1 Cu1 N1 93.21(11) . . ?
O3 Cu1 O2 91.27(10) . . ?
O3 Cu1 N1 177.08(11) . . ?
N1 Cu1 O2 86.56(10) . . ?
C1 O1 Cu1 127.6(2) . . ?
C10 O2 Cu1 105.55(19) . . ?
C19 O3 Cu1 109.2(2) . . ?
C7 N1 Cu1 126.5(2) . . ?
C7 N1 C8 124.7(3) . . ?
C8 N1 Cu1 108.6(2) . . ?
N3 N2 C12 116.3(3) . . ?
C9 N2 N3 108.4(3) . . ?
C9 N2 C12 126.9(3) . . ?
N2 N3 C13 119.9(3) . . ?
C10 N3 N2 108.1(3) . . ?
C10 N3 C13 127.2(3) . . ?
O1 C1 C2 117.4(3) . . ?
O1 C1 C6 124.7(3) . . ?
C2 C1 C6 117.8(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(3) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C7 123.7(3) . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 C7 117.2(3) . . ?
N1 C7 C6 124.2(3) . . ?
N1 C7 H7 117.9 . . ?
C6 C7 H7 117.9 . . ?
N1 C8 C10 113.1(3) . . ?
C9 C8 N1 138.3(3) . . ?
C9 C8 C10 108.4(3) . . ?
N2 C9 C8 107.5(3) . . ?
N2 C9 C11 121.5(3) . . ?
C8 C9 C11 130.9(3) . . ?
O2 C10 N3 126.7(3) . . ?
O2 C10 C8 126.0(3) . . ?
N3 C10 C8 107.2(3) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N3 119.6(3) . . ?
C18 C13 N3 119.0(3) . . ?
C18 C13 C14 121.4(3) . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.4(4) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 119.4(4) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
O3 C19 C20 117.2(3) . . ?
O4 C19 O3 123.2(3) . . ?
O4 C19 C20 119.6(3) . . ?
C19 C20 C21 106.8(3) . . ?
C22 C20 C19 111.3(3) . . ?
C22 C20 C21 109.4(3) . . ?
C22 C20 C23 110.1(3) . . ?
C23 C20 C19 109.1(3) . . ?
C23 C20 C21 110.1(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H10A O101 H10B 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
O101 H10A O4 0.85 2.01 2.849(4) 171.1 .

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
Cu1 O1 C1 C2 -179.3(2) . . . . ?
Cu1 O1 C1 C6 1.2(5) . . . . ?
Cu1 O2 C10 N3 178.9(3) . . . . ?
Cu1 O2 C10 C8 1.8(4) . . . . ?
Cu1 O3 C19 O4 9.6(4) . . . . ?
Cu1 O3 C19 C20 -169.0(2) . . . . ?
Cu1 N1 C7 C6 -2.3(5) . . . . ?
Cu1 N1 C8 C9 -176.9(4) . . . . ?
Cu1 N1 C8 C10 -3.2(3) . . . . ?
O1 C1 C2 C3 -179.6(3) . . . . ?
O1 C1 C6 C5 179.1(3) . . . . ?
O1 C1 C6 C7 -0.9(5) . . . . ?
O3 Cu1 O1 C1 -179.7(3) . . . . ?
O3 C19 C20 C21 116.7(3) . . . . ?
O3 C19 C20 C22 -2.6(4) . . . . ?
O3 C19 C20 C23 -124.3(3) . . . . ?
O4 C19 C20 C21 -61.9(4) . . . . ?
O4 C19 C20 C22 178.7(3) . . . . ?
O4 C19 C20 C23 57.0(4) . . . . ?
N1 Cu1 O1 C1 -1.4(3) . . . . ?
N1 C8 C9 N2 171.1(4) . . . . ?
N1 C8 C9 C11 -7.5(7) . . . . ?
N1 C8 C10 O2 0.9(5) . . . . ?
N1 C8 C10 N3 -176.7(3) . . . . ?
N2 N3 C10 O2 -173.2(3) . . . . ?
N2 N3 C10 C8 4.4(3) . . . . ?
N2 N3 C13 C14 -105.3(4) . . . . ?
N2 N3 C13 C18 73.8(4) . . . . ?
N3 N2 C9 C8 5.5(4) . . . . ?
N3 N2 C9 C11 -175.7(3) . . . . ?
N3 C13 C14 C15 177.1(3) . . . . ?
N3 C13 C18 C17 -176.9(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C1 C6 C7 N1 1.6(5) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
C2 C1 C6 C7 179.6(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
C4 C5 C6 C7 -179.4(3) . . . . ?
C5 C6 C7 N1 -178.5(3) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C7 N1 C8 C9 -1.4(6) . . . . ?
C7 N1 C8 C10 172.4(3) . . . . ?
C8 N1 C7 C6 -177.0(3) . . . . ?
C9 N2 N3 C10 -6.2(3) . . . . ?
C9 N2 N3 C13 -163.5(3) . . . . ?
C9 C8 C10 O2 176.6(3) . . . . ?
C9 C8 C10 N3 -1.0(4) . . . . ?
C10 N3 C13 C14 102.2(4) . . . . ?
C10 N3 C13 C18 -78.7(4) . . . . ?
C10 C8 C9 N2 -2.8(4) . . . . ?
C10 C8 C9 C11 178.5(3) . . . . ?
C12 N2 N3 C10 -156.6(3) . . . . ?
C12 N2 N3 C13 46.1(4) . . . . ?
C12 N2 C9 C8 151.9(3) . . . . ?
C12 N2 C9 C11 -29.3(5) . . . . ?
C13 N3 C10 O2 -18.1(5) . . . . ?
C13 N3 C10 C8 159.5(3) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C14 C13 C18 C17 2.2(6) . . . . ?
C14 C15 C16 C17 3.0(6) . . . . ?
C15 C16 C17 C18 -2.7(6) . . . . ?
C16 C17 C18 C13 0.2(6) . . . . ?
C18 C13 C14 C15 -1.9(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-02-01
_olex2_date_sample_submission    2015-12-15
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id 18SSA(LCOL)Cu(brown)
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.739
_oxdiff_exptl_absorpt_empirical_full_min 0.253
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8235(8) 10914 3474 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1765(8) 10970 3474 nmt 0.9993 0.0001 -0.0002 -0.7899 -0.9996 0.0007 -0.5978
-0.0009 -0.9997

_twin_special_details            
;
Component 2 rotated by -179.9216° 
 around [0.90 -0.35 -0.27] (reciprocal) or [1.00 0.00 -0.00] (direct)
;
####################################################################### 
# 
# 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_kg0301072015
_database_code_depnum_ccdc_archive 'CCDC 1588914'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_audit_creation_date             2015-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 Co N6 O4, 3(C2 H3 N)'
_chemical_formula_sum            'C42 H41 Co N9 O4'
_chemical_formula_weight         794.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         C82H82Co2N20O8
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8963(3)
_cell_length_b                   13.7996(3)
_cell_length_c                   20.7755(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.426(2)
_cell_angle_gamma                90
_cell_volume                     3801.13(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5304
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.8720
_cell_measurement_theta_min      3.8470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17739
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.328
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00   53.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9733   19.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega    8.00   55.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9733   19.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00    7.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5983   99.0000  -35.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega   36.00   73.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5983 -131.0000  145.0000 37

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   56.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5983  -99.0000    0.0000 33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0007101000
_diffrn_orient_matrix_UB_12      -0.0513422000
_diffrn_orient_matrix_UB_13      -0.0009194000
_diffrn_orient_matrix_UB_21      0.0317294000
_diffrn_orient_matrix_UB_22      -0.0008120000
_diffrn_orient_matrix_UB_23      0.0338270000
_diffrn_orient_matrix_UB_31      -0.0431346000
_diffrn_orient_matrix_UB_32      -0.0013991000
_diffrn_orient_matrix_UB_33      0.0115813000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6275
_reflns_number_total             7768
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         7768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+2.0770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00J(H00J), C00O(H00O), C00Q(H00Q), C00S(H00S), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C01A(H01A), C01B(H01B),
 C01D(H01D), C01G(H01G), C01I(H01I), C011(H011), C013(H013), C014(H014),
 C015(H015), C017(H017)
2.b Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C), C00Z(H00D,H00E,H00F), C010(H01C,H01E,H01F), C016(H01H,
 H01J,H01K), C019(H01L,H01M,H01N), C01J(H01O,H01P,H01Q), C01K(H01R,H01S,H01T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.27043(2) 0.51377(2) 0.54054(2) 0.02007(8) Uani 1 1 d . . . . .
O1 O 0.36796(10) 0.44789(11) 0.61948(7) 0.0283(3) Uani 1 1 d . . . . .
O2 O 0.18847(10) 0.57817(10) 0.44144(7) 0.0262(3) Uani 1 1 d . . . . .
O3 O 0.27866(10) 0.38339(10) 0.47888(7) 0.0251(3) Uani 1 1 d . . . . .
O4 O 0.23172(11) 0.62801(11) 0.58681(8) 0.0321(3) Uani 1 1 d . . . . .
N1 N 0.14547(11) 0.43923(12) 0.55114(8) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.12818(12) 0.19009(12) 0.49535(9) 0.0265(4) Uani 1 1 d . . . . .
N3 N 0.20042(12) 0.23186(12) 0.46906(8) 0.0237(4) Uani 1 1 d . . . . .
N4 N 0.39153(11) 0.58610(11) 0.52125(8) 0.0199(3) Uani 1 1 d . . . . .
N5 N 0.31926(12) 0.75033(13) 0.37935(8) 0.0253(4) Uani 1 1 d . . . . .
N6 N 0.23238(11) 0.69533(12) 0.37419(8) 0.0235(4) Uani 1 1 d . . . . .
C00C C 0.25181(14) 0.63173(14) 0.42725(9) 0.0211(4) Uani 1 1 d . . . . .
C00D C 0.14266(13) 0.34609(14) 0.52443(9) 0.0199(4) Uani 1 1 d . . . . .
C00E C 0.52387(14) 0.52362(14) 0.61663(10) 0.0225(4) Uani 1 1 d . . . . .
C00F C 0.21370(14) 0.32721(14) 0.48871(9) 0.0208(4) Uani 1 1 d . . . . .
C00G C 0.07520(14) 0.47354(15) 0.57373(9) 0.0223(4) Uani 1 1 d . . . . .
H00G H 0.0188 0.4331 0.5711 0.027 Uiso 1 1 calc R . . . .
C00H C 0.35642(14) 0.64249(14) 0.46336(9) 0.0206(4) Uani 1 1 d . . . . .
C00I C 0.46384(14) 0.46451(15) 0.64625(10) 0.0242(4) Uani 1 1 d . . . . .
C00J C 0.48574(14) 0.57784(14) 0.55504(9) 0.0223(4) Uani 1 1 d . . . . .
H00J H 0.5334 0.6100 0.5380 0.027 Uiso 1 1 calc R . . . .
C00K C 0.07631(14) 0.56869(15) 0.60257(9) 0.0223(4) Uani 1 1 d . . . . .
C00L C 0.09084(14) 0.26205(15) 0.52631(10) 0.0237(4) Uani 1 1 d . . . . .
C00M C 0.39494(14) 0.71386(14) 0.43200(10) 0.0226(4) Uani 1 1 d . . . . .
C00N C 0.15317(14) 0.63984(15) 0.60764(10) 0.0253(4) Uani 1 1 d . . . . .
C00O C -0.00486(15) 0.59023(17) 0.62802(10) 0.0295(5) Uani 1 1 d . . . . .
H00O H -0.0561 0.5430 0.6240 0.035 Uiso 1 1 calc R . . . .
C00P C 0.13614(14) 0.71958(16) 0.32921(10) 0.0254(4) Uani 1 1 d . . . . .
C00Q C 0.62842(15) 0.53099(15) 0.64912(10) 0.0278(5) Uani 1 1 d . . . . .
H00Q H 0.6686 0.5670 0.6278 0.033 Uiso 1 1 calc R . . . .
C00R C 0.26290(14) 0.17709(16) 0.43961(11) 0.0279(5) Uani 1 1 d . . . . .
C00S C 0.07403(15) 0.64432(18) 0.29803(10) 0.0321(5) Uani 1 1 d . . . . .
H00S H 0.0963 0.5790 0.3056 0.038 Uiso 1 1 calc R . . . .
C00T C 0.49919(15) 0.75344(17) 0.44862(11) 0.0311(5) Uani 1 1 d . . . . .
H00A H 0.5423 0.7075 0.4341 0.047 Uiso 1 1 calc GR . . . .
H00B H 0.5259 0.7635 0.4974 0.047 Uiso 1 1 calc GR . . . .
H00C H 0.4979 0.8153 0.4253 0.047 Uiso 1 1 calc GR . . . .
C00U C -0.01210(16) 0.67733(18) 0.65848(11) 0.0345(5) Uani 1 1 d . . . . .
H00U H -0.0662 0.6895 0.6765 0.041 Uiso 1 1 calc R . . . .
C00V C 0.28851(15) 0.21888(18) 0.38578(11) 0.0329(5) Uani 1 1 d . . . . .
H00V H 0.2618 0.2802 0.3686 0.039 Uiso 1 1 calc R . . . .
C00W C 0.51439(16) 0.42134(17) 0.70897(11) 0.0343(5) Uani 1 1 d . . . . .
H00W H 0.4768 0.3819 0.7302 0.041 Uiso 1 1 calc R . . . .
C00X C 0.10531(16) 0.81558(17) 0.31802(11) 0.0333(5) Uani 1 1 d . . . . .
H00X H 0.1482 0.8668 0.3401 0.040 Uiso 1 1 calc R . . . .
C00Y C 0.06129(17) 0.74686(18) 0.66232(11) 0.0361(5) Uani 1 1 d . . . . .
H00Y H 0.0565 0.8077 0.6825 0.043 Uiso 1 1 calc R . . . .
C00Z C 0.33275(16) 0.79184(17) 0.31813(11) 0.0325(5) Uani 1 1 d . . . . .
H00D H 0.3343 0.7398 0.2864 0.049 Uiso 1 1 calc GR . . . .
H00E H 0.3964 0.8279 0.3294 0.049 Uiso 1 1 calc GR . . . .
H00F H 0.2766 0.8358 0.2974 0.049 Uiso 1 1 calc GR . . . .
C01A C 0.35309(17) 0.1702(2) 0.35768(13) 0.0450(6) Uani 1 1 d . . . . .
H01A H 0.3723 0.1990 0.3218 0.054 Uiso 1 1 calc R . . . .
C01B C -0.02134(17) 0.6656(2) 0.25544(12) 0.0436(6) Uani 1 1 d . . . . .
H01B H -0.0656 0.6146 0.2346 0.052 Uiso 1 1 calc R . . . .
C01D C 0.38934(19) 0.0811(2) 0.38132(15) 0.0540(8) Uani 1 1 d . . . . .
H01D H 0.4327 0.0476 0.3612 0.065 Uiso 1 1 calc R . . . .
C01G C -0.05226(18) 0.7609(2) 0.24325(13) 0.0504(7) Uani 1 1 d . . . . .
H01G H -0.1173 0.7753 0.2135 0.060 Uiso 1 1 calc R . . . .
C01I C 0.3636(2) 0.03957(19) 0.43383(16) 0.0533(7) Uani 1 1 d . . . . .
H01I H 0.3889 -0.0229 0.4495 0.064 Uiso 1 1 calc R . . . .
C010 C 0.00966(17) 0.24108(17) 0.55768(12) 0.0366(5) Uani 1 1 d . . . . .
H01C H -0.0549 0.2653 0.5283 0.055 Uiso 1 1 calc GR . . . .
H01E H 0.0254 0.2732 0.6017 0.055 Uiso 1 1 calc GR . . . .
H01F H 0.0051 0.1710 0.5636 0.055 Uiso 1 1 calc GR . . . .
C011 C 0.14089(17) 0.72951(17) 0.63755(11) 0.0339(5) Uani 1 1 d . . . . .
H011 H 0.1893 0.7792 0.6406 0.041 Uiso 1 1 calc R . . . .
C013 C 0.61608(17) 0.43410(18) 0.74072(11) 0.0372(5) Uani 1 1 d . . . . .
H013 H 0.6463 0.4056 0.7837 0.045 Uiso 1 1 calc R . . . .
C014 C 0.67444(16) 0.48843(17) 0.71012(11) 0.0334(5) Uani 1 1 d . . . . .
H014 H 0.7449 0.4959 0.7311 0.040 Uiso 1 1 calc R . . . .
C015 C 0.01094(18) 0.8348(2) 0.27405(13) 0.0443(6) Uani 1 1 d . . . . .
H015 H -0.0105 0.9001 0.2650 0.053 Uiso 1 1 calc R . . . .
C016 C 0.07310(16) 0.10375(16) 0.46405(12) 0.0341(5) Uani 1 1 d . . . . .
H01H H 0.0867 0.0910 0.4212 0.051 Uiso 1 1 calc GR . . . .
H01J H 0.0006 0.1141 0.4557 0.051 Uiso 1 1 calc GR . . . .
H01K H 0.0950 0.0481 0.4942 0.051 Uiso 1 1 calc GR . . . .
C017 C 0.30045(17) 0.08809(17) 0.46478(13) 0.0400(6) Uani 1 1 d . . . . .
H017 H 0.2841 0.0603 0.5020 0.048 Uiso 1 1 calc R . . . .
N8 N 0.0739(2) 0.5680(2) 0.83786(16) 0.0761(8) Uani 1 1 d . . . . .
C012 C 0.1256(2) 0.6311(2) 0.83817(13) 0.0452(6) Uani 1 1 d . . . . .
C019 C 0.19216(19) 0.7117(2) 0.83830(14) 0.0506(7) Uani 1 1 d . . . . .
H01L H 0.1961 0.7221 0.7925 0.076 Uiso 1 1 calc GR . . . .
H01M H 0.2596 0.6973 0.8686 0.076 Uiso 1 1 calc GR . . . .
H01N H 0.1659 0.7702 0.8538 0.076 Uiso 1 1 calc GR . . . .
N7 N 0.2009(2) 0.8782(2) 0.47722(16) 0.0751(8) Uani 1 1 d . . . . .
C01J C 0.3516(2) 0.8243(2) 0.57630(14) 0.0555(7) Uani 1 1 d . . . . .
H01O H 0.4125 0.8238 0.5618 0.083 Uiso 1 1 calc GR . . . .
H01P H 0.3398 0.7593 0.5913 0.083 Uiso 1 1 calc GR . . . .
H01Q H 0.3605 0.8702 0.6136 0.083 Uiso 1 1 calc GR . . . .
C018 C 0.2683(2) 0.8526(2) 0.52189(15) 0.0487(7) Uani 1 1 d . . . . .
N9 N 0.3619(2) 0.5074(2) 0.86480(14) 0.0767(8) Uani 1 1 d . . . . .
C01E C 0.3185(2) 0.4962(2) 0.81017(14) 0.0455(6) Uani 1 1 d . . . . .
C01K C 0.2624(2) 0.4816(3) 0.74050(14) 0.0700(10) Uani 1 1 d . . . . .
H01R H 0.3068 0.4920 0.7123 0.105 Uiso 1 1 calc GR . . . .
H01S H 0.2062 0.5277 0.7275 0.105 Uiso 1 1 calc GR . . . .
H01T H 0.2361 0.4153 0.7342 0.105 Uiso 1 1 calc GR . . . .


_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 2.0055(14) . ?
Co1 O2 2.2183(14) . ?
Co1 O3 2.2314(14) . ?
Co1 O4 2.0022(14) . ?
Co1 N1 2.0860(15) . ?
Co1 N4 2.0959(15) . ?
O1 C00I 1.301(2) . ?
O2 C00C 1.250(2) . ?
O3 C00F 1.252(2) . ?
O4 C00N 1.299(2) . ?
N1 C00D 1.396(2) . ?
N1 C00G 1.293(2) . ?
N2 N3 1.402(2) . ?
N2 C00L 1.367(3) . ?
N2 C016 1.460(3) . ?
N3 C00F 1.374(3) . ?
N3 C00R 1.420(2) . ?
N4 C00H 1.392(2) . ?
N4 C00J 1.292(2) . ?
N5 N6 1.403(2) . ?
N5 C00M 1.366(3) . ?
N5 C00Z 1.457(2) . ?
N6 C00C 1.371(2) . ?
N6 C00P 1.423(2) . ?
C00C C00H 1.430(3) . ?
C00D C00F 1.425(2) . ?
C00D C00L 1.372(3) . ?
C00E C00I 1.431(3) . ?
C00E C00J 1.439(3) . ?
C00E C00Q 1.411(3) . ?
C00G H00G 0.9500 . ?
C00G C00K 1.442(3) . ?
C00H C00M 1.375(3) . ?
C00I C00W 1.413(3) . ?
C00J H00J 0.9500 . ?
C00K C00N 1.431(3) . ?
C00K C00O 1.413(3) . ?
C00L C010 1.491(3) . ?
C00M C00T 1.489(3) . ?
C00N C011 1.418(3) . ?
C00O H00O 0.9500 . ?
C00O C00U 1.376(3) . ?
C00P C00S 1.381(3) . ?
C00P C00X 1.390(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C014 1.369(3) . ?
C00R C00V 1.396(3) . ?
C00R C017 1.375(3) . ?
C00S H00S 0.9500 . ?
C00S C01B 1.387(3) . ?
C00T H00A 0.9800 . ?
C00T H00B 0.9800 . ?
C00T H00C 0.9800 . ?
C00U H00U 0.9500 . ?
C00U C00Y 1.385(3) . ?
C00V H00V 0.9500 . ?
C00V C01A 1.382(3) . ?
C00W H00W 0.9500 . ?
C00W C013 1.380(3) . ?
C00X H00X 0.9500 . ?
C00X C015 1.381(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.373(3) . ?
C00Z H00D 0.9800 . ?
C00Z H00E 0.9800 . ?
C00Z H00F 0.9800 . ?
C01A H01A 0.9500 . ?
C01A C01D 1.363(4) . ?
C01B H01B 0.9500 . ?
C01B C01G 1.383(4) . ?
C01D H01D 0.9500 . ?
C01D C01I 1.371(4) . ?
C01G H01G 0.9500 . ?
C01G C015 1.372(4) . ?
C01I H01I 0.9500 . ?
C01I C017 1.404(3) . ?
C010 H01C 0.9800 . ?
C010 H01E 0.9800 . ?
C010 H01F 0.9800 . ?
C011 H011 0.9500 . ?
C013 H013 0.9500 . ?
C013 C014 1.390(3) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 H01H 0.9800 . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C017 H017 0.9500 . ?
N8 C012 1.127(4) . ?
C012 C019 1.446(4) . ?
C019 H01L 0.9800 . ?
C019 H01M 0.9800 . ?
C019 H01N 0.9800 . ?
N7 C018 1.158(4) . ?
C01J H01O 0.9800 . ?
C01J H01P 0.9800 . ?
C01J H01Q 0.9800 . ?
C01J C018 1.410(4) . ?
N9 C01E 1.125(4) . ?
C01E C01K 1.438(4) . ?
C01K H01R 0.9800 . ?
C01K H01S 0.9800 . ?
C01K H01T 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
O1 Co1 O2 166.90(5) . . ?
O1 Co1 O3 88.03(6) . . ?
O1 Co1 N1 94.02(6) . . ?
O1 Co1 N4 89.28(6) . . ?
O2 Co1 O3 83.72(5) . . ?
O4 Co1 O1 100.21(6) . . ?
O4 Co1 O2 89.61(6) . . ?
O4 Co1 O3 167.93(6) . . ?
O4 Co1 N1 89.18(6) . . ?
O4 Co1 N4 93.64(6) . . ?
N1 Co1 O2 94.78(5) . . ?
N1 Co1 O3 81.39(5) . . ?
N1 Co1 N4 175.22(6) . . ?
N4 Co1 O2 81.39(5) . . ?
N4 Co1 O3 95.28(5) . . ?
C00I O1 Co1 128.64(12) . . ?
C00C O2 Co1 104.69(11) . . ?
C00F O3 Co1 104.01(11) . . ?
C00N O4 Co1 129.21(13) . . ?
C00D N1 Co1 109.71(11) . . ?
C00G N1 Co1 126.92(14) . . ?
C00G N1 C00D 123.17(16) . . ?
N3 N2 C016 120.20(16) . . ?
C00L N2 N3 107.55(15) . . ?
C00L N2 C016 125.47(16) . . ?
N2 N3 C00R 123.39(16) . . ?
C00F N3 N2 109.02(15) . . ?
C00F N3 C00R 126.35(16) . . ?
C00H N4 Co1 109.73(11) . . ?
C00J N4 Co1 126.51(13) . . ?
C00J N4 C00H 123.69(16) . . ?
N6 N5 C00Z 118.61(16) . . ?
C00M N5 N6 107.48(15) . . ?
C00M N5 C00Z 125.04(16) . . ?
N5 N6 C00P 122.75(16) . . ?
C00C N6 N5 109.10(15) . . ?
C00C N6 C00P 126.76(16) . . ?
O2 C00C N6 125.79(17) . . ?
O2 C00C C00H 127.92(18) . . ?
N6 C00C C00H 106.24(16) . . ?
N1 C00D C00F 115.72(16) . . ?
C00L C00D N1 136.02(16) . . ?
C00L C00D C00F 108.16(17) . . ?
C00I C00E C00J 124.88(17) . . ?
C00Q C00E C00I 119.00(18) . . ?
C00Q C00E C00J 116.12(17) . . ?
O3 C00F N3 125.71(17) . . ?
O3 C00F C00D 128.12(18) . . ?
N3 C00F C00D 106.11(16) . . ?
N1 C00G H00G 117.7 . . ?
N1 C00G C00K 124.69(18) . . ?
C00K C00G H00G 117.7 . . ?
N4 C00H C00C 115.67(16) . . ?
C00M C00H N4 136.41(18) . . ?
C00M C00H C00C 107.74(17) . . ?
O1 C00I C00E 124.81(18) . . ?
O1 C00I C00W 118.84(18) . . ?
C00W C00I C00E 116.36(18) . . ?
N4 C00J C00E 124.92(17) . . ?
N4 C00J H00J 117.5 . . ?
C00E C00J H00J 117.5 . . ?
C00N C00K C00G 124.77(16) . . ?
C00O C00K C00G 115.89(18) . . ?
C00O C00K C00N 119.33(18) . . ?
N2 C00L C00D 108.92(16) . . ?
N2 C00L C010 120.56(18) . . ?
C00D C00L C010 130.47(19) . . ?
N5 C00M C00H 109.13(16) . . ?
N5 C00M C00T 120.85(17) . . ?
C00H C00M C00T 130.00(18) . . ?
O4 C00N C00K 124.90(18) . . ?
O4 C00N C011 118.63(19) . . ?
C011 C00N C00K 116.48(17) . . ?
C00K C00O H00O 118.9 . . ?
C00U C00O C00K 122.2(2) . . ?
C00U C00O H00O 118.9 . . ?
C00S C00P N6 117.61(19) . . ?
C00S C00P C00X 121.33(19) . . ?
C00X C00P N6 121.05(19) . . ?
C00E C00Q H00Q 118.6 . . ?
C014 C00Q C00E 122.73(19) . . ?
C014 C00Q H00Q 118.6 . . ?
C00V C00R N3 117.4(2) . . ?
C017 C00R N3 121.5(2) . . ?
C017 C00R C00V 121.0(2) . . ?
C00P C00S H00S 120.6 . . ?
C00P C00S C01B 118.9(2) . . ?
C01B C00S H00S 120.6 . . ?
C00M C00T H00A 109.5 . . ?
C00M C00T H00B 109.5 . . ?
C00M C00T H00C 109.5 . . ?
H00A C00T H00B 109.5 . . ?
H00A C00T H00C 109.5 . . ?
H00B C00T H00C 109.5 . . ?
C00O C00U H00U 120.7 . . ?
C00O C00U C00Y 118.52(19) . . ?
C00Y C00U H00U 120.7 . . ?
C00R C00V H00V 120.3 . . ?
C01A C00V C00R 119.4(2) . . ?
C01A C00V H00V 120.3 . . ?
C00I C00W H00W 118.6 . . ?
C013 C00W C00I 122.8(2) . . ?
C013 C00W H00W 118.6 . . ?
C00P C00X H00X 120.7 . . ?
C015 C00X C00P 118.5(2) . . ?
C015 C00X H00X 120.7 . . ?
C00U C00Y H00Y 119.4 . . ?
C011 C00Y C00U 121.3(2) . . ?
C011 C00Y H00Y 119.4 . . ?
N5 C00Z H00D 109.5 . . ?
N5 C00Z H00E 109.5 . . ?
N5 C00Z H00F 109.5 . . ?
H00D C00Z H00E 109.5 . . ?
H00D C00Z H00F 109.5 . . ?
H00E C00Z H00F 109.5 . . ?
C00V C01A H01A 119.9 . . ?
C01D C01A C00V 120.2(2) . . ?
C01D C01A H01A 119.9 . . ?
C00S C01B H01B 119.9 . . ?
C01G C01B C00S 120.2(2) . . ?
C01G C01B H01B 119.9 . . ?
C01A C01D H01D 119.7 . . ?
C01A C01D C01I 120.5(2) . . ?
C01I C01D H01D 119.7 . . ?
C01B C01G H01G 120.0 . . ?
C015 C01G C01B 120.0(2) . . ?
C015 C01G H01G 120.0 . . ?
C01D C01I H01I 119.6 . . ?
C01D C01I C017 120.8(3) . . ?
C017 C01I H01I 119.6 . . ?
C00L C010 H01C 109.5 . . ?
C00L C010 H01E 109.5 . . ?
C00L C010 H01F 109.5 . . ?
H01C C010 H01E 109.5 . . ?
H01C C010 H01F 109.5 . . ?
H01E C010 H01F 109.5 . . ?
C00N C011 H011 118.9 . . ?
C00Y C011 C00N 122.2(2) . . ?
C00Y C011 H011 118.9 . . ?
C00W C013 H013 119.9 . . ?
C00W C013 C014 120.3(2) . . ?
C014 C013 H013 119.9 . . ?
C00Q C014 C013 118.7(2) . . ?
C00Q C014 H014 120.7 . . ?
C013 C014 H014 120.7 . . ?
C00X C015 H015 119.5 . . ?
C01G C015 C00X 121.0(2) . . ?
C01G C015 H015 119.5 . . ?
N2 C016 H01H 109.5 . . ?
N2 C016 H01J 109.5 . . ?
N2 C016 H01K 109.5 . . ?
H01H C016 H01J 109.5 . . ?
H01H C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?
C00R C017 C01I 118.0(2) . . ?
C00R C017 H017 121.0 . . ?
C01I C017 H017 121.0 . . ?
N8 C012 C019 179.7(3) . . ?
C012 C019 H01L 109.5 . . ?
C012 C019 H01M 109.5 . . ?
C012 C019 H01N 109.5 . . ?
H01L C019 H01M 109.5 . . ?
H01L C019 H01N 109.5 . . ?
H01M C019 H01N 109.5 . . ?
H01O C01J H01P 109.5 . . ?
H01O C01J H01Q 109.5 . . ?
H01P C01J H01Q 109.5 . . ?
C018 C01J H01O 109.5 . . ?
C018 C01J H01P 109.5 . . ?
C018 C01J H01Q 109.5 . . ?
N7 C018 C01J 178.3(3) . . ?
N9 C01E C01K 179.6(4) . . ?
C01E C01K H01R 109.5 . . ?
C01E C01K H01S 109.5 . . ?
C01E C01K H01T 109.5 . . ?
H01R C01K H01S 109.5 . . ?
H01R C01K H01T 109.5 . . ?
H01S C01K H01T 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
Co1 O1 C00I C00E -11.6(3) . . . . ?
Co1 O1 C00I C00W 168.86(15) . . . . ?
Co1 O2 C00C N6 -172.01(16) . . . . ?
Co1 O2 C00C C00H 5.3(2) . . . . ?
Co1 O3 C00F N3 -170.19(16) . . . . ?
Co1 O3 C00F C00D 6.6(2) . . . . ?
Co1 O4 C00N C00K 1.6(3) . . . . ?
Co1 O4 C00N C011 -178.14(15) . . . . ?
Co1 N1 C00D C00F -8.3(2) . . . . ?
Co1 N1 C00D C00L 167.4(2) . . . . ?
Co1 N1 C00G C00K -6.8(3) . . . . ?
Co1 N4 C00H C00C -6.0(2) . . . . ?
Co1 N4 C00H C00M 168.6(2) . . . . ?
Co1 N4 C00J C00E -6.3(3) . . . . ?
O1 C00I C00W C013 179.3(2) . . . . ?
O2 C00C C00H N4 0.1(3) . . . . ?
O2 C00C C00H C00M -175.93(19) . . . . ?
O4 C00N C011 C00Y -178.4(2) . . . . ?
N1 C00D C00F O3 0.7(3) . . . . ?
N1 C00D C00F N3 177.98(16) . . . . ?
N1 C00D C00L N2 -173.9(2) . . . . ?
N1 C00D C00L C010 3.4(4) . . . . ?
N1 C00G C00K C00N 2.7(3) . . . . ?
N1 C00G C00K C00O -176.33(18) . . . . ?
N2 N3 C00F O3 173.58(18) . . . . ?
N2 N3 C00F C00D -3.8(2) . . . . ?
N2 N3 C00R C00V 145.71(19) . . . . ?
N2 N3 C00R C017 -37.0(3) . . . . ?
N3 N2 C00L C00D -4.3(2) . . . . ?
N3 N2 C00L C010 178.13(18) . . . . ?
N3 C00R C00V C01A 176.90(19) . . . . ?
N3 C00R C017 C01I -178.5(2) . . . . ?
N4 C00H C00M N5 -173.1(2) . . . . ?
N4 C00H C00M C00T 5.3(4) . . . . ?
N5 N6 C00C O2 173.17(18) . . . . ?
N5 N6 C00C C00H -4.6(2) . . . . ?
N5 N6 C00P C00S 142.91(18) . . . . ?
N5 N6 C00P C00X -38.1(3) . . . . ?
N6 N5 C00M C00H -4.6(2) . . . . ?
N6 N5 C00M C00T 176.82(17) . . . . ?
N6 C00C C00H N4 177.87(15) . . . . ?
N6 C00C C00H C00M 1.8(2) . . . . ?
N6 C00P C00S C01B 178.16(18) . . . . ?
N6 C00P C00X C015 -179.73(18) . . . . ?
C00C N6 C00P C00S -52.1(3) . . . . ?
C00C N6 C00P C00X 126.9(2) . . . . ?
C00C C00H C00M N5 1.8(2) . . . . ?
C00C C00H C00M C00T -179.8(2) . . . . ?
C00D N1 C00G C00K 179.00(17) . . . . ?
C00E C00I C00W C013 -0.3(3) . . . . ?
C00E C00Q C014 C013 1.3(3) . . . . ?
C00F N3 C00R C00V -48.4(3) . . . . ?
C00F N3 C00R C017 128.9(2) . . . . ?
C00F C00D C00L N2 2.0(2) . . . . ?
C00F C00D C00L C010 179.2(2) . . . . ?
C00G N1 C00D C00F 166.84(17) . . . . ?
C00G N1 C00D C00L -17.5(3) . . . . ?
C00G C00K C00N O4 0.2(3) . . . . ?
C00G C00K C00N C011 179.89(19) . . . . ?
C00G C00K C00O C00U 178.31(19) . . . . ?
C00H N4 C00J C00E 177.10(18) . . . . ?
C00I C00E C00J N4 5.5(3) . . . . ?
C00I C00E C00Q C014 -3.9(3) . . . . ?
C00I C00W C013 C014 -2.4(4) . . . . ?
C00J N4 C00H C00C 171.17(18) . . . . ?
C00J N4 C00H C00M -14.3(3) . . . . ?
C00J C00E C00I O1 3.9(3) . . . . ?
C00J C00E C00I C00W -176.51(19) . . . . ?
C00J C00E C00Q C014 175.9(2) . . . . ?
C00K C00N C011 C00Y 1.9(3) . . . . ?
C00K C00O C00U C00Y 2.0(3) . . . . ?
C00L N2 N3 C00F 5.1(2) . . . . ?
C00L N2 N3 C00R 173.08(18) . . . . ?
C00L C00D C00F O3 -176.13(19) . . . . ?
C00L C00D C00F N3 1.2(2) . . . . ?
C00M N5 N6 C00C 5.8(2) . . . . ?
C00M N5 N6 C00P 173.16(17) . . . . ?
C00N C00K C00O C00U -0.8(3) . . . . ?
C00O C00K C00N O4 179.20(19) . . . . ?
C00O C00K C00N C011 -1.1(3) . . . . ?
C00O C00U C00Y C011 -1.2(3) . . . . ?
C00P N6 C00C O2 6.5(3) . . . . ?
C00P N6 C00C C00H -171.35(18) . . . . ?
C00P C00S C01B C01G 1.7(3) . . . . ?
C00P C00X C015 C01G 1.6(3) . . . . ?
C00Q C00E C00I O1 -176.25(19) . . . . ?
C00Q C00E C00I C00W 3.3(3) . . . . ?
C00Q C00E C00J N4 -174.29(19) . . . . ?
C00R N3 C00F O3 6.0(3) . . . . ?
C00R N3 C00F C00D -171.35(18) . . . . ?
C00R C00V C01A C01D 1.7(3) . . . . ?
C00S C00P C00X C015 -0.8(3) . . . . ?
C00S C01B C01G C015 -0.9(4) . . . . ?
C00U C00Y C011 C00N -0.8(4) . . . . ?
C00V C00R C017 C01I -1.3(3) . . . . ?
C00V C01A C01D C01I -1.1(4) . . . . ?
C00W C013 C014 C00Q 1.9(4) . . . . ?
C00X C00P C00S C01B -0.8(3) . . . . ?
C00Z N5 N6 C00C 154.83(18) . . . . ?
C00Z N5 N6 C00P -37.8(3) . . . . ?
C00Z N5 C00M C00H -151.10(19) . . . . ?
C00Z N5 C00M C00T 30.3(3) . . . . ?
C01A C01D C01I C017 -0.6(4) . . . . ?
C01B C01G C015 C00X -0.8(4) . . . . ?
C01D C01I C017 C00R 1.8(4) . . . . ?
C016 N2 N3 C00F 157.76(18) . . . . ?
C016 N2 N3 C00R -34.3(3) . . . . ?
C016 N2 C00L C00D -155.14(19) . . . . ?
C016 N2 C00L C010 27.3(3) . . . . ?
C017 C00R C00V C01A -0.4(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_18ssal
_database_code_depnum_ccdc_archive 'CCDC 1588913'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_18ssal              
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: block
;
# Added during the CSD deposition process: Monday 04 December 2017 09:45 AM
# end Validation Reply Form

_audit_creation_date             2017-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 N6 Ni O4, 3(C2 H3 N)'
_chemical_formula_sum            'C42 H41 N9 Ni O4'
_chemical_formula_weight         794.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ni4C40H50Cl2O12N12
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'
Ni Ni -3.0029 0.5091 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.9150(2)
_cell_length_b                   13.7467(2)
_cell_length_c                   20.8267(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.3925(19)
_cell_angle_gamma                90
_cell_volume                     3801.68(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4893
_cell_measurement_temperature    173
_cell_measurement_theta_max      70.4570
_cell_measurement_theta_min      3.3930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11316
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.135
_diffrn_reflns_theta_min         4.449
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -109.00  -59.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.7513 -178.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00   55.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7513  -38.0000  -30.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega  -34.00   65.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7513  -19.0000 -150.0000 99

#__ type_ start__ end____ width___ exp.time_
  4 omega   41.00   76.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00  125.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -61.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00   77.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
  7 omega   96.00  174.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   61.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
  8 omega   37.00   69.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   69.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00  142.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -15.0000  -60.0000 104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0381799000
_diffrn_orient_matrix_UB_12      0.0756097000
_diffrn_orient_matrix_UB_13      -0.0413159000
_diffrn_orient_matrix_UB_21      0.0389077000
_diffrn_orient_matrix_UB_22      0.0640690000
_diffrn_orient_matrix_UB_23      0.0631987000
_diffrn_orient_matrix_UB_31      0.1023722000
_diffrn_orient_matrix_UB_32      -0.0523116000
_diffrn_orient_matrix_UB_33      0.0176156000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6034
_reflns_number_total             7041
_reflns_odcompleteness_completeness 98.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         7041
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+1.0711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1060
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C12(H12), C32(H32), C14(H14), C17(H17), C23(H23), C16(H16),
 C15(H15), C19(H19), C1(H1), C33(H33), C35(H35), C34(H34), C20(H20), C5(H5),
 C22(H22), C2(H2), C3(H3), C4(H4), C21(H21)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C25(H25A,H25B,H25C), C11(H11A,H11B,H11C), C10(H10A,H10B,
 H10C), C41(H41A,H41B,H41C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.72888(2) 0.48631(2) 0.45869(2) 0.02358(9) Uani 1 1 d . . . . .
O3 O 0.81531(9) 0.42084(9) 0.55478(6) 0.0292(3) Uani 1 1 d . . . . .
O1 O 0.71448(9) 0.61526(9) 0.51800(6) 0.0287(3) Uani 1 1 d . . . . .
O2 O 0.76171(10) 0.37229(9) 0.40922(7) 0.0337(3) Uani 1 1 d . . . . .
O4 O 0.63478(9) 0.54960(10) 0.37724(6) 0.0315(3) Uani 1 1 d . . . . .
N3 N 0.85121(10) 0.55932(10) 0.44887(7) 0.0236(3) Uani 1 1 d . . . . .
N6 N 0.61140(10) 0.41597(10) 0.47819(7) 0.0237(3) Uani 1 1 d . . . . .
N1 N 0.79454(11) 0.76722(11) 0.53023(8) 0.0289(3) Uani 1 1 d . . . . .
N4 N 0.77150(11) 0.30596(11) 0.62427(7) 0.0283(3) Uani 1 1 d . . . . .
N5 N 0.68412(11) 0.25301(12) 0.62055(8) 0.0308(3) Uani 1 1 d . . . . .
N2 N 0.86869(12) 0.80843(11) 0.50589(8) 0.0314(3) Uani 1 1 d . . . . .
C8 C 0.85348(12) 0.65275(13) 0.47554(8) 0.0245(3) Uani 1 1 d . . . . .
C7 C 0.78074(12) 0.67193(12) 0.50966(8) 0.0248(3) Uani 1 1 d . . . . .
C30 C 0.51729(13) 0.42395(12) 0.44455(8) 0.0259(3) Uani 1 1 d . . . . .
H30 H 0.4699 0.3917 0.4619 0.031 Uiso 1 1 calc R . . . .
C31 C 0.47839(13) 0.47798(13) 0.38278(9) 0.0263(3) Uani 1 1 d . . . . .
C27 C 0.64694(13) 0.35920(12) 0.53594(8) 0.0247(3) Uani 1 1 d . . . . .
C28 C 0.75191(13) 0.36870(12) 0.57072(8) 0.0252(3) Uani 1 1 d . . . . .
C12 C 0.92172(13) 0.52461(13) 0.42679(8) 0.0259(3) Uani 1 1 d . . . . .
H12 H 0.9783 0.5649 0.4297 0.031 Uiso 1 1 calc R . . . .
C13 C 0.92052(13) 0.42909(13) 0.39811(8) 0.0270(3) Uani 1 1 d . . . . .
C36 C 0.53915(14) 0.53498(13) 0.35206(9) 0.0284(4) Uani 1 1 d . . . . .
C26 C 0.60805(13) 0.28921(13) 0.56832(9) 0.0274(3) Uani 1 1 d . . . . .
C18 C 0.84176(13) 0.35897(13) 0.39123(8) 0.0283(4) Uani 1 1 d . . . . .
C9 C 0.90629(13) 0.73697(13) 0.47498(9) 0.0281(4) Uani 1 1 d . . . . .
C32 C 0.37348(14) 0.47157(14) 0.35136(10) 0.0328(4) Uani 1 1 d . . . . .
H32 H 0.3336 0.4367 0.3734 0.039 Uiso 1 1 calc R . . . .
C14 C 1.00343(14) 0.40641(15) 0.37447(9) 0.0324(4) Uani 1 1 d . . . . .
H14 H 1.0556 0.4530 0.3797 0.039 Uiso 1 1 calc R . . . .
C24 C 0.86709(13) 0.28223(14) 0.66948(9) 0.0303(4) Uani 1 1 d . . . . .
C6 C 0.73276(14) 0.82160(14) 0.56047(10) 0.0318(4) Uani 1 1 d . . . . .
C29 C 0.50371(14) 0.25038(15) 0.55281(10) 0.0352(4) Uani 1 1 d . . . . .
H29A H 0.5049 0.1883 0.5762 0.053 Uiso 1 1 calc GR . . . .
H29B H 0.4759 0.2403 0.5042 0.053 Uiso 1 1 calc GR . . . .
H29C H 0.4616 0.2970 0.5678 0.053 Uiso 1 1 calc GR . . . .
C17 C 0.85457(16) 0.26798(15) 0.36183(10) 0.0375(4) Uani 1 1 d . . . . .
H17 H 0.8053 0.2187 0.3578 0.045 Uiso 1 1 calc R . . . .
C23 C 0.89830(16) 0.18602(16) 0.68137(10) 0.0387(4) Uani 1 1 d . . . . .
H23 H 0.8559 0.1344 0.6593 0.046 Uiso 1 1 calc R . . . .
C16 C 0.93590(16) 0.24931(16) 0.33907(10) 0.0404(5) Uani 1 1 d . . . . .
H16 H 0.9412 0.1878 0.3196 0.048 Uiso 1 1 calc R . . . .
C15 C 1.01066(15) 0.31879(16) 0.34406(10) 0.0384(4) Uani 1 1 d . . . . .
H15 H 1.0654 0.3061 0.3269 0.046 Uiso 1 1 calc R . . . .
C19 C 0.92931(15) 0.35807(16) 0.70077(9) 0.0364(4) Uani 1 1 d . . . . .
H19 H 0.9072 0.4236 0.6927 0.044 Uiso 1 1 calc R . . . .
C25 C 0.67165(16) 0.21013(16) 0.68162(10) 0.0385(4) Uani 1 1 d . . . . .
H25A H 0.7242 0.1612 0.6992 0.058 Uiso 1 1 calc GR . . . .
H25B H 0.6053 0.1792 0.6713 0.058 Uiso 1 1 calc GR . . . .
H25C H 0.6771 0.2611 0.7154 0.058 Uiso 1 1 calc GR . . . .
C1 C 0.70856(14) 0.77987(16) 0.61449(10) 0.0366(4) Uani 1 1 d . . . . .
H1 H 0.7355 0.7183 0.6314 0.044 Uiso 1 1 calc R . . . .
C33 C 0.32689(15) 0.51377(16) 0.29021(10) 0.0379(4) Uani 1 1 d . . . . .
H33 H 0.2564 0.5073 0.2698 0.045 Uiso 1 1 calc R . . . .
C11 C 0.92199(15) 0.89655(14) 0.53656(11) 0.0381(4) Uani 1 1 d . . . . .
H11A H 0.8954 0.9526 0.5076 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.9940 0.8894 0.5418 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.9123 0.9067 0.5808 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.98903(15) 0.75793(15) 0.44494(11) 0.0390(4) Uani 1 1 d . . . . .
H10A H 0.9957 0.8284 0.4408 0.059 Uiso 1 1 calc GR . . . .
H10B H 0.9732 0.7279 0.4003 0.059 Uiso 1 1 calc GR . . . .
H10C H 1.0524 0.7312 0.4740 0.059 Uiso 1 1 calc GR . . . .
C35 C 0.48775(15) 0.57815(16) 0.28918(10) 0.0381(4) Uani 1 1 d . . . . .
H35 H 0.5252 0.6166 0.2672 0.046 Uiso 1 1 calc R . . . .
C34 C 0.38618(16) 0.56662(17) 0.25883(10) 0.0419(5) Uani 1 1 d . . . . .
H34 H 0.3558 0.5949 0.2159 0.050 Uiso 1 1 calc R . . . .
C20 C 1.02407(16) 0.3372(2) 0.74390(11) 0.0493(6) Uani 1 1 d . . . . .
H20 H 1.0679 0.3886 0.7647 0.059 Uiso 1 1 calc R . . . .
C5 C 0.69511(16) 0.91168(16) 0.53600(12) 0.0442(5) Uani 1 1 d . . . . .
H5 H 0.7106 0.9397 0.4986 0.053 Uiso 1 1 calc R . . . .
C22 C 0.99203(17) 0.16688(19) 0.72587(12) 0.0500(6) Uani 1 1 d . . . . .
H22 H 1.0133 0.1014 0.7352 0.060 Uiso 1 1 calc R . . . .
C2 C 0.64488(17) 0.82879(19) 0.64356(12) 0.0489(6) Uani 1 1 d . . . . .
H2 H 0.6262 0.7997 0.6794 0.059 Uiso 1 1 calc R . . . .
C38 C 0.7315(2) 0.14631(18) 0.47915(14) 0.0520(6) Uani 1 1 d . . . . .
C40 C 0.68211(19) 0.50074(18) 0.18769(13) 0.0501(6) Uani 1 1 d . . . . .
C3 C 0.60883(18) 0.9192(2) 0.62052(14) 0.0566(7) Uani 1 1 d . . . . .
H3 H 0.5666 0.9532 0.6413 0.068 Uiso 1 1 calc R . . . .
C42 C 0.8752(2) 0.36471(19) 0.16236(12) 0.0524(6) Uani 1 1 d . . . . .
C41 C 0.8077(2) 0.28474(19) 0.16272(13) 0.0556(6) Uani 1 1 d . . . . .
H41A H 0.7404 0.2999 0.1327 0.083 Uiso 1 1 calc GR . . . .
H41B H 0.8041 0.2747 0.2085 0.083 Uiso 1 1 calc GR . . . .
H41C H 0.8329 0.2255 0.1471 0.083 Uiso 1 1 calc GR . . . .
C4 C 0.63350(19) 0.96078(18) 0.56769(15) 0.0571(6) Uani 1 1 d . . . . .
H4 H 0.6085 1.0236 0.5524 0.069 Uiso 1 1 calc R . . . .
N7 N 0.7995(2) 0.12259(19) 0.52371(15) 0.0754(7) Uani 1 1 d . . . . .
C21 C 1.05511(17) 0.2412(2) 0.75682(12) 0.0555(6) Uani 1 1 d . . . . .
H21 H 1.1197 0.2270 0.7869 0.067 Uiso 1 1 calc R . . . .
N8 N 0.6390(2) 0.4912(2) 0.13292(13) 0.0804(8) Uani 1 1 d . . . . .
N9 N 0.9275(2) 0.4275(2) 0.16213(17) 0.0861(9) Uani 1 1 d . . . . .
C37 C 0.6471(2) 0.1737(2) 0.42472(13) 0.0587(6) Uani 1 1 d . . . . .
H37A H 0.6389 0.1275 0.3876 0.088 Uiso 1 1 calc GR . . . .
H37B H 0.6577 0.2392 0.4096 0.088 Uiso 1 1 calc GR . . . .
H37C H 0.5865 0.1732 0.4394 0.088 Uiso 1 1 calc GR . . . .
C39 C 0.7385(2) 0.5137(3) 0.25765(13) 0.0707(9) Uani 1 1 d . . . . .
H39A H 0.7665 0.5797 0.2645 0.106 Uiso 1 1 calc GR . . . .
H39B H 0.7934 0.4662 0.2703 0.106 Uiso 1 1 calc GR . . . .
H39C H 0.6938 0.5042 0.2856 0.106 Uiso 1 1 calc GR . . . .


_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 O3 2.1959(12) . ?
Ni1 O1 2.2037(12) . ?
Ni1 O2 2.0021(13) . ?
Ni1 O4 2.0054(13) . ?
Ni1 N3 2.0384(14) . ?
Ni1 N6 2.0417(14) . ?
O3 C28 1.256(2) . ?
O1 C7 1.258(2) . ?
O2 C18 1.290(2) . ?
O4 C36 1.292(2) . ?
N3 C8 1.396(2) . ?
N3 C12 1.293(2) . ?
N6 C30 1.292(2) . ?
N6 C27 1.394(2) . ?
N1 N2 1.398(2) . ?
N1 C7 1.374(2) . ?
N1 C6 1.421(2) . ?
N4 N5 1.399(2) . ?
N4 C28 1.371(2) . ?
N4 C24 1.419(2) . ?
N5 C26 1.365(2) . ?
N5 C25 1.459(2) . ?
N2 C9 1.362(2) . ?
N2 C11 1.464(2) . ?
C8 C7 1.424(2) . ?
C8 C9 1.373(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.443(2) . ?
C31 C36 1.436(2) . ?
C31 C32 1.413(3) . ?
C27 C28 1.429(2) . ?
C27 C26 1.375(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.441(2) . ?
C13 C18 1.434(3) . ?
C13 C14 1.418(2) . ?
C36 C35 1.421(3) . ?
C26 C29 1.489(2) . ?
C18 C17 1.427(3) . ?
C9 C10 1.494(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(3) . ?
C24 C23 1.391(3) . ?
C24 C19 1.387(3) . ?
C6 C1 1.391(3) . ?
C6 C5 1.381(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.376(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.381(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.393(3) . ?
C15 H15 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.386(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C1 H1 0.9500 . ?
C1 C2 1.387(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.399(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.374(3) . ?
C34 H34 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.389(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.402(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.375(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(4) . ?
C38 N7 1.157(4) . ?
C38 C37 1.417(4) . ?
C40 N8 1.127(4) . ?
C40 C39 1.445(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(4) . ?
C42 C41 1.447(4) . ?
C42 N9 1.130(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C4 H4 0.9500 . ?
C21 H21 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
O3 Ni1 O1 86.31(5) . . ?
O2 Ni1 O3 90.06(5) . . ?
O2 Ni1 O1 172.38(5) . . ?
O2 Ni1 O4 95.51(6) . . ?
O2 Ni1 N3 90.46(5) . . ?
O2 Ni1 N6 92.92(5) . . ?
O4 Ni1 O3 171.89(5) . . ?
O4 Ni1 O1 88.82(5) . . ?
O4 Ni1 N3 93.16(5) . . ?
O4 Ni1 N6 90.83(5) . . ?
N3 Ni1 O3 92.69(5) . . ?
N3 Ni1 O1 83.03(5) . . ?
N3 Ni1 N6 174.50(6) . . ?
N6 Ni1 O3 82.98(5) . . ?
N6 Ni1 O1 93.28(5) . . ?
C28 O3 Ni1 103.77(10) . . ?
C7 O1 Ni1 103.15(10) . . ?
C18 O2 Ni1 127.61(12) . . ?
C36 O4 Ni1 127.50(11) . . ?
C8 N3 Ni1 109.48(10) . . ?
C12 N3 Ni1 126.81(12) . . ?
C12 N3 C8 123.49(15) . . ?
C30 N6 Ni1 126.44(12) . . ?
C30 N6 C27 123.77(15) . . ?
C27 N6 Ni1 109.75(11) . . ?
N2 N1 C6 123.87(15) . . ?
C7 N1 N2 108.83(14) . . ?
C7 N1 C6 126.40(15) . . ?
N5 N4 C24 122.94(14) . . ?
C28 N4 N5 108.90(14) . . ?
C28 N4 C24 127.11(15) . . ?
N4 N5 C25 119.33(15) . . ?
C26 N5 N4 107.97(14) . . ?
C26 N5 C25 125.18(16) . . ?
N1 N2 C11 120.65(15) . . ?
C9 N2 N1 107.97(14) . . ?
C9 N2 C11 125.95(16) . . ?
N3 C8 C7 115.71(15) . . ?
C9 C8 N3 136.13(16) . . ?
C9 C8 C7 108.06(15) . . ?
O1 C7 N1 125.96(16) . . ?
O1 C7 C8 127.86(16) . . ?
N1 C7 C8 106.15(15) . . ?
N6 C30 H30 117.4 . . ?
N6 C30 C31 125.19(16) . . ?
C31 C30 H30 117.4 . . ?
C36 C31 C30 124.34(16) . . ?
C32 C31 C30 116.17(16) . . ?
C32 C31 C36 119.48(16) . . ?
N6 C27 C28 115.54(15) . . ?
C26 C27 N6 136.42(16) . . ?
C26 C27 C28 107.92(15) . . ?
O3 C28 N4 126.11(15) . . ?
O3 C28 C27 127.62(15) . . ?
N4 C28 C27 106.22(14) . . ?
N3 C12 H12 117.7 . . ?
N3 C12 C13 124.60(16) . . ?
C13 C12 H12 117.7 . . ?
C18 C13 C12 124.60(16) . . ?
C14 C13 C12 115.76(17) . . ?
C14 C13 C18 119.62(17) . . ?
O4 C36 C31 125.19(16) . . ?
O4 C36 C35 118.87(17) . . ?
C35 C36 C31 115.94(17) . . ?
N5 C26 C27 108.71(15) . . ?
N5 C26 C29 121.06(16) . . ?
C27 C26 C29 130.20(16) . . ?
O2 C18 C13 125.16(16) . . ?
O2 C18 C17 118.59(17) . . ?
C17 C18 C13 116.25(17) . . ?
N2 C9 C8 108.78(15) . . ?
N2 C9 C10 120.80(16) . . ?
C8 C9 C10 130.37(17) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 C31 122.64(18) . . ?
C33 C32 H32 118.7 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.04(18) . . ?
C15 C14 H14 119.0 . . ?
C23 C24 N4 121.17(18) . . ?
C19 C24 N4 117.94(17) . . ?
C19 C24 C23 120.88(18) . . ?
C1 C6 N1 117.80(18) . . ?
C5 C6 N1 121.42(18) . . ?
C5 C6 C1 120.75(19) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 C17 H17 118.9 . . ?
C16 C17 C18 122.18(19) . . ?
C16 C17 H17 118.9 . . ?
C24 C23 H23 120.6 . . ?
C22 C23 C24 118.9(2) . . ?
C22 C23 H23 120.6 . . ?
C17 C16 H16 119.4 . . ?
C17 C16 C15 121.29(19) . . ?
C15 C16 H16 119.4 . . ?
C14 C15 C16 118.55(18) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C24 C19 H19 120.4 . . ?
C20 C19 C24 119.2(2) . . ?
C20 C19 H19 120.4 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C6 C1 H1 120.2 . . ?
C2 C1 C6 119.6(2) . . ?
C2 C1 H1 120.2 . . ?
C32 C33 H33 120.9 . . ?
C32 C33 C34 118.14(18) . . ?
C34 C33 H33 120.9 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C36 C35 H35 118.6 . . ?
C34 C35 C36 122.75(19) . . ?
C34 C35 H35 118.6 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.94(18) . . ?
C35 C34 H34 119.5 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C6 C5 H5 120.8 . . ?
C6 C5 C4 118.4(2) . . ?
C4 C5 H5 120.8 . . ?
C23 C22 H22 119.5 . . ?
C21 C22 C23 121.0(2) . . ?
C21 C22 H22 119.5 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 120.0 . . ?
N7 C38 C37 178.9(3) . . ?
N8 C40 C39 179.2(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
N9 C42 C41 179.6(3) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 H4 119.6 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
Ni1 O3 C28 N4 173.92(15) . . . . ?
Ni1 O3 C28 C27 -3.2(2) . . . . ?
Ni1 O1 C7 N1 172.04(15) . . . . ?
Ni1 O1 C7 C8 -5.5(2) . . . . ?
Ni1 O2 C18 C13 -6.1(3) . . . . ?
Ni1 O2 C18 C17 174.13(13) . . . . ?
Ni1 O4 C36 C31 8.0(3) . . . . ?
Ni1 O4 C36 C35 -172.32(14) . . . . ?
Ni1 N3 C8 C7 7.17(17) . . . . ?
Ni1 N3 C8 C9 -168.69(18) . . . . ?
Ni1 N3 C12 C13 7.0(2) . . . . ?
Ni1 N6 C30 C31 5.9(2) . . . . ?
Ni1 N6 C27 C28 5.04(17) . . . . ?
Ni1 N6 C27 C26 -170.40(18) . . . . ?
O2 C18 C17 C16 177.57(18) . . . . ?
O4 C36 C35 C34 -179.85(19) . . . . ?
N3 C8 C7 O1 -0.7(3) . . . . ?
N3 C8 C7 N1 -178.66(14) . . . . ?
N3 C8 C9 N2 174.85(18) . . . . ?
N3 C8 C9 C10 -2.6(3) . . . . ?
N3 C12 C13 C18 -1.1(3) . . . . ?
N3 C12 C13 C14 177.61(16) . . . . ?
N6 C30 C31 C36 -3.6(3) . . . . ?
N6 C30 C31 C32 175.49(17) . . . . ?
N6 C27 C28 O3 -1.1(3) . . . . ?
N6 C27 C28 N4 -178.63(14) . . . . ?
N6 C27 C26 N5 174.22(18) . . . . ?
N6 C27 C26 C29 -3.7(3) . . . . ?
N1 N2 C9 C8 3.6(2) . . . . ?
N1 N2 C9 C10 -178.62(16) . . . . ?
N1 C6 C1 C2 -177.23(17) . . . . ?
N1 C6 C5 C4 179.14(19) . . . . ?
N4 N5 C26 C27 4.2(2) . . . . ?
N4 N5 C26 C29 -177.65(16) . . . . ?
N4 C24 C23 C22 -179.97(17) . . . . ?
N4 C24 C19 C20 -178.43(17) . . . . ?
N5 N4 C28 O3 -173.08(16) . . . . ?
N5 N4 C28 C27 4.53(19) . . . . ?
N5 N4 C24 C23 40.4(3) . . . . ?
N5 N4 C24 C19 -140.53(17) . . . . ?
N2 N1 C7 O1 -174.09(16) . . . . ?
N2 N1 C7 C8 3.88(18) . . . . ?
N2 N1 C6 C1 -142.62(18) . . . . ?
N2 N1 C6 C5 39.4(3) . . . . ?
C8 N3 C12 C13 -179.00(15) . . . . ?
C7 N1 N2 C9 -4.7(2) . . . . ?
C7 N1 N2 C11 -160.19(17) . . . . ?
C7 N1 C6 C1 49.5(3) . . . . ?
C7 N1 C6 C5 -128.6(2) . . . . ?
C7 C8 C9 N2 -1.2(2) . . . . ?
C7 C8 C9 C10 -178.70(19) . . . . ?
C30 N6 C27 C28 -172.74(15) . . . . ?
C30 N6 C27 C26 11.8(3) . . . . ?
C30 C31 C36 O4 -4.0(3) . . . . ?
C30 C31 C36 C35 176.36(17) . . . . ?
C30 C31 C32 C33 -175.63(18) . . . . ?
C31 C36 C35 C34 -0.2(3) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C27 N6 C30 C31 -176.65(16) . . . . ?
C28 N4 N5 C26 -5.5(2) . . . . ?
C28 N4 N5 C25 -156.83(17) . . . . ?
C28 N4 C24 C23 -126.5(2) . . . . ?
C28 N4 C24 C19 52.5(3) . . . . ?
C28 C27 C26 N5 -1.5(2) . . . . ?
C28 C27 C26 C29 -179.33(18) . . . . ?
C12 N3 C8 C7 -167.76(15) . . . . ?
C12 N3 C8 C9 16.4(3) . . . . ?
C12 C13 C18 O2 0.5(3) . . . . ?
C12 C13 C18 C17 -179.66(16) . . . . ?
C12 C13 C14 C15 -178.05(17) . . . . ?
C13 C18 C17 C16 -2.2(3) . . . . ?
C13 C14 C15 C16 -2.6(3) . . . . ?
C36 C31 C32 C33 3.5(3) . . . . ?
C36 C35 C34 C33 2.4(3) . . . . ?
C26 C27 C28 O3 175.63(17) . . . . ?
C26 C27 C28 N4 -1.93(19) . . . . ?
C18 C13 C14 C15 0.7(3) . . . . ?
C18 C17 C16 C15 0.4(3) . . . . ?
C9 C8 C7 O1 176.25(17) . . . . ?
C9 C8 C7 N1 -1.67(19) . . . . ?
C32 C31 C36 O4 177.00(17) . . . . ?
C32 C31 C36 C35 -2.7(3) . . . . ?
C32 C33 C34 C35 -1.7(3) . . . . ?
C14 C13 C18 O2 -178.14(17) . . . . ?
C14 C13 C18 C17 1.6(2) . . . . ?
C24 N4 N5 C26 -174.58(16) . . . . ?
C24 N4 N5 C25 34.1(3) . . . . ?
C24 N4 C28 O3 -4.6(3) . . . . ?
C24 N4 C28 C27 172.99(16) . . . . ?
C24 C23 C22 C21 -1.7(3) . . . . ?
C24 C19 C20 C21 -1.6(3) . . . . ?
C6 N1 N2 C9 -174.49(16) . . . . ?
C6 N1 N2 C11 30.1(3) . . . . ?
C6 N1 C7 O1 -4.7(3) . . . . ?
C6 N1 C7 C8 173.30(17) . . . . ?
C6 C1 C2 C3 -2.2(3) . . . . ?
C6 C5 C4 C3 -1.8(4) . . . . ?
C17 C16 C15 C14 2.1(3) . . . . ?
C23 C24 C19 C20 0.6(3) . . . . ?
C23 C22 C21 C20 0.7(4) . . . . ?
C19 C24 C23 C22 1.0(3) . . . . ?
C19 C20 C21 C22 1.0(4) . . . . ?
C25 N5 C26 C27 153.43(18) . . . . ?
C25 N5 C26 C29 -28.5(3) . . . . ?
C1 C6 C5 C4 1.2(3) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C11 N2 C9 C8 157.43(18) . . . . ?
C11 N2 C9 C10 -24.8(3) . . . . ?
C5 C6 C1 C2 0.8(3) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2015ncs0766r1y
_database_code_depnum_ccdc_archive 'CCDC 1588916'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_audit_creation_date             2016-03-15
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H23 Cu N3 O4), C6 H16 N, Cl O4, H2 O'
_chemical_formula_sum            'C64 H64 Cl Cu2 N7 O13'
_chemical_formula_weight         1301.75
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C64H61ClCu2N7O13
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.4231(4)
_cell_length_b                   30.1689(9)
_cell_length_c                   14.2158(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5756.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1410
_cell_measurement_theta_min      2.4450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             2704
_exptl_crystal_recrystallization_method 
'The material was recrystallised from MeCN as supplied'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            56032
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.193
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00  22.00   1.00   90.00    --  -17.00 -72.00 120.00  129
  2  ω    -97.00  12.00   1.00   90.00    --  -17.00 -36.00 -30.00  109
  3  ω   -107.00  22.00   1.00   90.00    --  -17.00 -72.00  90.00  129
  4  ω    -99.00  15.00   1.00   90.00    --  -17.00 -36.00 -60.00  114
  5  ω   -107.00 -91.00   1.00   90.00    --  -17.00 -72.00 150.00   16
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0029894000
_diffrn_orient_matrix_UB_12      0.0234787000
_diffrn_orient_matrix_UB_13      0.0004611000
_diffrn_orient_matrix_UB_21      0.0527070000
_diffrn_orient_matrix_UB_22      0.0013201000
_diffrn_orient_matrix_UB_23      -0.0018218000
_diffrn_orient_matrix_UB_31      -0.0019852000
_diffrn_orient_matrix_UB_32      0.0001528000
_diffrn_orient_matrix_UB_33      -0.0498607000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8454
_reflns_number_total             10159
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.389
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         10159
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²+14.1431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1589
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.96(2) 0.04(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Restrained distances
 O303-H40A
 2.02 with sigma of 0.02
 H40B-O101
 2.13 with sigma of 0.02
4. Rigid body (RIGU) restrains
 N201, H201, C201, H20A, H20B, C202, H20C, H20D, H20E, C203, H20F, H20G, C204,
 H20H, H20I, H20J, C205, H20K, H20L, C206, H20M, H20N, H20O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Free rotating group:
 O401(H40A,H40B)
5.b Ternary CH refined with riding coordinates:
 N201(H201)
5.c Secondary CH2 refined with riding coordinates:
 C201(H20A,H20B), C203(H20F,H20G), C205(H20K,H20L)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27),
  C28(H28), C102(H102), C103(H103), C104(H104), C105(H105), C107(H107),
 C114(H114), C115(H115), C116(H116), C117(H117), C118(H118), C121(H121),
 C122(H122), C123(H123), C125(H125), C126(H126), C127(H127), C128(H128)
5.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C111(H11D,H11E,H11F), C112(H11G,
 H11H,H11I), C202(H20C,H20D,H20E), C204(H20H,H20I,H20J), C206(H20M,H20N,H20O)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.84011(8) 0.56358(3) 0.33357(6) 0.0260(3) Uani 1 1 d . . . . .
O1 O 0.8336(5) 0.59784(18) 0.4460(4) 0.0351(14) Uani 1 1 d . . . . .
O2 O 0.8603(4) 0.52835(18) 0.2143(3) 0.0245(13) Uani 1 1 d . . . . .
O3 O 0.8115(5) 0.6158(2) 0.2545(4) 0.0352(15) Uani 1 1 d . . . . .
O4 O 0.6652(6) 0.5850(2) 0.2931(5) 0.0481(17) Uani 1 1 d . . . . .
N1 N 0.8716(5) 0.5083(2) 0.3999(4) 0.0216(15) Uani 1 1 d . . . . .
N2 N 0.9129(5) 0.4163(2) 0.2411(5) 0.0258(16) Uani 1 1 d . . . . .
N3 N 0.8931(5) 0.4529(2) 0.1852(5) 0.0260(16) Uani 1 1 d . . . . .
C1 C 0.8458(7) 0.5827(3) 0.5334(5) 0.0258(18) Uani 1 1 d . . . . .
C2 C 0.8315(7) 0.6132(3) 0.6075(6) 0.033(2) Uani 1 1 d . . . . .
H2 H 0.8147 0.6430 0.5933 0.040 Uiso 1 1 calc R . . . .
C3 C 0.8417(8) 0.6003(3) 0.7007(6) 0.034(2) Uani 1 1 d . . . . .
H3 H 0.8332 0.6215 0.7495 0.041 Uiso 1 1 calc R . . . .
C4 C 0.8639(6) 0.5568(3) 0.7229(6) 0.035(2) Uani 1 1 d . . . . .
H4 H 0.8691 0.5480 0.7869 0.041 Uiso 1 1 calc R . . . .
C5 C 0.8785(7) 0.5266(3) 0.6538(6) 0.032(2) Uani 1 1 d . . . . .
H5 H 0.8963 0.4971 0.6700 0.038 Uiso 1 1 calc R . . . .
C6 C 0.8674(6) 0.5383(3) 0.5568(6) 0.0263(19) Uani 1 1 d . . . . .
C7 C 0.8811(6) 0.5035(3) 0.4911(5) 0.0236(18) Uani 1 1 d . . . . .
H7 H 0.8981 0.4750 0.5145 0.028 Uiso 1 1 calc R . . . .
C8 C 0.8842(6) 0.4736(3) 0.3336(5) 0.0199(16) Uani 1 1 d . . . . .
C9 C 0.9030(6) 0.4295(3) 0.3336(5) 0.0216(17) Uani 1 1 d . . . . .
C10 C 0.8761(6) 0.4889(3) 0.2389(6) 0.0234(18) Uani 1 1 d . . . . .
C11 C 0.9117(7) 0.3970(3) 0.4117(5) 0.0284(19) Uani 1 1 d . . . . .
H11A H 0.8923 0.3676 0.3891 0.043 Uiso 1 1 calc GR . . . .
H11B H 0.8678 0.4059 0.4634 0.043 Uiso 1 1 calc GR . . . .
H11C H 0.9808 0.3961 0.4339 0.043 Uiso 1 1 calc GR . . . .
C12 C 0.9123(8) 0.3719(3) 0.2051(7) 0.037(2) Uani 1 1 d . . . . .
H12A H 0.8885 0.3721 0.1399 0.056 Uiso 1 1 calc GR . . . .
H12B H 0.8680 0.3535 0.2436 0.056 Uiso 1 1 calc GR . . . .
H12C H 0.9799 0.3597 0.2072 0.056 Uiso 1 1 calc GR . . . .
C13 C 0.9039(6) 0.4509(3) 0.0833(5) 0.0244(19) Uani 1 1 d . . . . .
C14 C 0.9950(6) 0.4381(3) 0.0458(6) 0.0280(19) Uani 1 1 d . . . . .
H14 H 1.0497 0.4315 0.0857 0.034 Uiso 1 1 calc R . . . .
C15 C 1.0042(7) 0.4353(3) -0.0503(6) 0.032(2) Uani 1 1 d . . . . .
H15 H 1.0653 0.4256 -0.0769 0.038 Uiso 1 1 calc R . . . .
C16 C 0.9259(7) 0.4463(3) -0.1086(6) 0.032(2) Uani 1 1 d . . . . .
H16 H 0.9335 0.4441 -0.1749 0.038 Uiso 1 1 calc R . . . .
C17 C 0.8352(7) 0.4606(3) -0.0706(6) 0.032(2) Uani 1 1 d . . . . .
H17 H 0.7815 0.4690 -0.1105 0.039 Uiso 1 1 calc R . . . .
C18 C 0.8250(7) 0.4625(3) 0.0281(6) 0.030(2) Uani 1 1 d . . . . .
H18 H 0.7640 0.4716 0.0558 0.036 Uiso 1 1 calc R . . . .
C19 C 0.7165(8) 0.6116(3) 0.2477(6) 0.033(2) Uani 1 1 d . . . . .
C20 C 0.6610(8) 0.6424(3) 0.1809(6) 0.036(2) Uani 1 1 d . . . . .
C21 C 0.5642(7) 0.6534(3) 0.2026(7) 0.040(2) Uani 1 1 d . . . . .
H21 H 0.5372 0.6437 0.2608 0.048 Uiso 1 1 calc R . . . .
C22 C 0.5040(8) 0.6785(3) 0.1420(7) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.4379 0.6863 0.1593 0.048 Uiso 1 1 calc R . . . .
C23 C 0.5432(8) 0.6915(3) 0.0569(8) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.5024 0.7081 0.0152 0.050 Uiso 1 1 calc R . . . .
C24 C 0.6408(7) 0.6813(3) 0.0290(6) 0.032(2) Uani 1 1 d . . . . .
C25 C 0.6814(8) 0.6946(3) -0.0571(7) 0.041(3) Uani 1 1 d . . . . .
H25 H 0.6400 0.7103 -0.0998 0.049 Uiso 1 1 calc R . . . .
C26 C 0.7756(9) 0.6864(3) -0.0823(7) 0.047(3) Uani 1 1 d . . . . .
H26 H 0.8009 0.6965 -0.1409 0.056 Uiso 1 1 calc R . . . .
C27 C 0.8346(9) 0.6630(3) -0.0213(7) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.9011 0.6566 -0.0397 0.054 Uiso 1 1 calc R . . . .
C28 C 0.8032(7) 0.6485(3) 0.0640(6) 0.035(2) Uani 1 1 d . . . . .
H28 H 0.8476 0.6325 0.1034 0.042 Uiso 1 1 calc R . . . .
C29 C 0.7029(8) 0.6572(3) 0.0953(7) 0.038(2) Uani 1 1 d . . . . .
Cu11 Cu 0.65655(8) 0.44591(3) 0.61063(6) 0.0262(3) Uani 1 1 d . . . . .
O101 O 0.6571(5) 0.41090(18) 0.4986(4) 0.0329(14) Uani 1 1 d D . . . .
O102 O 0.6376(5) 0.48137(17) 0.7281(4) 0.0285(14) Uani 1 1 d . . . . .
O103 O 0.6878(5) 0.39301(19) 0.6867(4) 0.0322(14) Uani 1 1 d . . . . .
O104 O 0.8305(5) 0.42299(19) 0.6410(4) 0.0332(14) Uani 1 1 d . . . . .
N101 N 0.6267(5) 0.5012(2) 0.5426(4) 0.0237(15) Uani 1 1 d . . . . .
N102 N 0.5826(6) 0.5928(2) 0.6996(5) 0.0292(17) Uani 1 1 d . . . . .
N103 N 0.6036(5) 0.5565(2) 0.7577(5) 0.0255(16) Uani 1 1 d . . . . .
C101 C 0.6510(7) 0.4252(3) 0.4113(5) 0.032(2) Uani 1 1 d . . . . .
C102 C 0.6602(8) 0.3938(3) 0.3371(6) 0.040(2) Uani 1 1 d . . . . .
H102 H 0.6709 0.3634 0.3515 0.048 Uiso 1 1 calc R . . . .
C103 C 0.6538(9) 0.4071(4) 0.2448(6) 0.045(3) Uani 1 1 d . . . . .
H103 H 0.6616 0.3858 0.1961 0.054 Uiso 1 1 calc R . . . .
C104 C 0.6365(7) 0.4504(4) 0.2216(6) 0.046(3) Uani 1 1 d . . . . .
H104 H 0.6324 0.4586 0.1572 0.055 Uiso 1 1 calc R . . . .
C105 C 0.6248(6) 0.4818(4) 0.2893(6) 0.035(2) Uani 1 1 d . . . . .
H105 H 0.6121 0.5117 0.2723 0.042 Uiso 1 1 calc R . . . .
C106 C 0.6318(6) 0.4695(3) 0.3867(6) 0.0279(19) Uani 1 1 d . . . . .
C107 C 0.6191(6) 0.5055(3) 0.4523(6) 0.029(2) Uani 1 1 d . . . . .
H107 H 0.6044 0.5340 0.4278 0.035 Uiso 1 1 calc R . . . .
C108 C 0.6116(6) 0.5354(3) 0.6066(6) 0.0233(17) Uani 1 1 d . . . . .
C109 C 0.5920(6) 0.5801(3) 0.6076(6) 0.0275(19) Uani 1 1 d . . . . .
C110 C 0.6200(6) 0.5210(3) 0.7016(5) 0.0222(18) Uani 1 1 d . . . . .
C111 C 0.5818(7) 0.6132(3) 0.5296(6) 0.035(2) Uani 1 1 d . . . . .
H11D H 0.5289 0.6037 0.4866 0.053 Uiso 1 1 calc GR . . . .
H11E H 0.6449 0.6153 0.4952 0.053 Uiso 1 1 calc GR . . . .
H11F H 0.5649 0.6422 0.5560 0.053 Uiso 1 1 calc GR . . . .
C112 C 0.5739(9) 0.6368(3) 0.7392(7) 0.042(2) Uani 1 1 d . . . . .
H11G H 0.5034 0.6450 0.7431 0.063 Uiso 1 1 calc GR . . . .
H11H H 0.6092 0.6580 0.6990 0.063 Uiso 1 1 calc GR . . . .
H11I H 0.6032 0.6371 0.8023 0.063 Uiso 1 1 calc GR . . . .
C113 C 0.5886(6) 0.5575(3) 0.8579(5) 0.0242(18) Uani 1 1 d . . . . .
C114 C 0.6710(7) 0.5549(3) 0.9161(6) 0.033(2) Uani 1 1 d . . . . .
H114 H 0.7366 0.5532 0.8913 0.040 Uiso 1 1 calc R . . . .
C115 C 0.6537(7) 0.5548(3) 1.0128(6) 0.0326(19) Uani 1 1 d . . . . .
H115 H 0.7086 0.5521 1.0545 0.039 Uiso 1 1 calc R . . . .
C116 C 0.5604(6) 0.5585(3) 1.0489(6) 0.0292(19) Uani 1 1 d . . . . .
H116 H 0.5511 0.5590 1.1151 0.035 Uiso 1 1 calc R . . . .
C117 C 0.4793(7) 0.5614(3) 0.9901(6) 0.033(2) Uani 1 1 d . . . . .
H117 H 0.4141 0.5641 1.0155 0.039 Uiso 1 1 calc R . . . .
C118 C 0.4932(6) 0.5605(3) 0.8934(6) 0.0287(18) Uani 1 1 d . . . . .
H118 H 0.4377 0.5620 0.8521 0.034 Uiso 1 1 calc R . . . .
C119 C 0.7833(7) 0.3948(3) 0.6874(6) 0.0276(19) Uani 1 1 d . . . . .
C120 C 0.8408(7) 0.3610(3) 0.7409(6) 0.0286(18) Uani 1 1 d . . . . .
C121 C 0.9279(8) 0.3460(3) 0.7016(7) 0.038(2) Uani 1 1 d . . . . .
H121 H 0.9472 0.3571 0.6417 0.046 Uiso 1 1 calc R . . . .
C122 C 0.9896(8) 0.3150(3) 0.7464(7) 0.042(2) Uani 1 1 d . . . . .
H122 H 1.0480 0.3044 0.7163 0.051 Uiso 1 1 calc R . . . .
C123 C 0.9638(8) 0.3002(3) 0.8349(7) 0.043(2) Uani 1 1 d . . . . .
H123 H 1.0055 0.2793 0.8656 0.051 Uiso 1 1 calc R . . . .
C124 C 0.8768(7) 0.3153(3) 0.8812(6) 0.035(2) Uani 1 1 d . . . . .
C125 C 0.8520(10) 0.3020(3) 0.9738(6) 0.046(3) Uani 1 1 d . . . . .
H125 H 0.8958 0.2825 1.0062 0.055 Uiso 1 1 calc R . . . .
C126 C 0.7694(10) 0.3158(3) 1.0174(7) 0.054(3) Uani 1 1 d . . . . .
H126 H 0.7549 0.3061 1.0794 0.064 Uiso 1 1 calc R . . . .
C127 C 0.7021(9) 0.3459(3) 0.9692(7) 0.050(3) Uani 1 1 d . . . . .
H127 H 0.6426 0.3556 0.9989 0.060 Uiso 1 1 calc R . . . .
C128 C 0.7256(8) 0.3602(3) 0.8803(6) 0.040(2) Uani 1 1 d . . . . .
H128 H 0.6826 0.3807 0.8496 0.048 Uiso 1 1 calc R . . . .
C129 C 0.8119(7) 0.3454(3) 0.8334(6) 0.032(2) Uani 1 1 d . . . . .
N201 N 0.6786(7) 0.2443(3) 0.6450(6) 0.056(2) Uani 1 1 d . U . . .
H201 H 0.6877 0.2656 0.5919 0.067 Uiso 1 1 calc R U . . .
C201 C 0.6122(11) 0.2700(5) 0.7191(10) 0.080(4) Uani 1 1 d . U . . .
H20A H 0.6379 0.3006 0.7252 0.096 Uiso 1 1 calc R U . . .
H20B H 0.5433 0.2719 0.6945 0.096 Uiso 1 1 calc R U . . .
C202 C 0.6093(12) 0.2506(5) 0.8086(9) 0.083(4) Uani 1 1 d . U . . .
H20C H 0.6596 0.2271 0.8124 0.124 Uiso 1 1 calc GR U . . .
H20D H 0.5431 0.2379 0.8196 0.124 Uiso 1 1 calc GR U . . .
H20E H 0.6232 0.2732 0.8563 0.124 Uiso 1 1 calc GR U . . .
C203 C 0.6229(14) 0.2088(5) 0.6062(10) 0.101(5) Uani 1 1 d . U . . .
H20F H 0.5867 0.1946 0.6589 0.121 Uiso 1 1 calc R U . . .
H20G H 0.6714 0.1867 0.5826 0.121 Uiso 1 1 calc R U . . .
C204 C 0.5525(10) 0.2159(4) 0.5332(9) 0.063(3) Uani 1 1 d . U . . .
H20H H 0.5520 0.1903 0.4909 0.095 Uiso 1 1 calc GR U . . .
H20I H 0.5709 0.2426 0.4978 0.095 Uiso 1 1 calc GR U . . .
H20J H 0.4861 0.2199 0.5606 0.095 Uiso 1 1 calc GR U . . .
C205 C 0.7798(12) 0.2393(5) 0.6871(11) 0.084(4) Uani 1 1 d . U . . .
H20K H 0.7794 0.2146 0.7330 0.101 Uiso 1 1 calc R U . . .
H20L H 0.7978 0.2668 0.7210 0.101 Uiso 1 1 calc R U . . .
C206 C 0.8591(11) 0.2298(5) 0.6080(9) 0.079(4) Uani 1 1 d . U . . .
H20M H 0.8662 0.2560 0.5679 0.118 Uiso 1 1 calc GR U . . .
H20N H 0.8370 0.2046 0.5698 0.118 Uiso 1 1 calc GR U . . .
H20O H 0.9234 0.2228 0.6371 0.118 Uiso 1 1 calc GR U . . .
Cl31 Cl 0.78416(19) 0.25916(7) 0.31089(17) 0.0389(6) Uani 1 1 d . . . . .
O301 O 0.7598(9) 0.2199(3) 0.3527(9) 0.103(4) Uani 1 1 d . . . . .
O302 O 0.7031(7) 0.2745(4) 0.2552(7) 0.096(4) Uani 1 1 d . . . . .
O303 O 0.8086(7) 0.2929(3) 0.3777(7) 0.077(3) Uani 1 1 d D . . . .
O304 O 0.8695(6) 0.2529(4) 0.2496(7) 0.080(3) Uani 1 1 d . . . . .
O401 O 0.6910(11) 0.3178(3) 0.5321(7) 0.105(4) Uani 1 1 d . . . . .
H40A H 0.7154 0.3169 0.4770 0.157 Uiso 1 1 d DG . . . .
H40B H 0.6662 0.3433 0.5420 0.157 Uiso 1 1 d DG . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.906(6) . ?
Cu1 O2 2.019(5) . ?
Cu1 O3 1.972(6) . ?
Cu1 N1 1.962(6) . ?
Cu1 C19 2.518(9) . ?
O1 C1 1.334(9) . ?
O2 C10 1.257(10) . ?
O3 C19 1.285(11) . ?
O4 C19 1.239(11) . ?
N1 C7 1.311(10) . ?
N1 C8 1.419(10) . ?
N2 N3 1.385(9) . ?
N2 C9 1.381(10) . ?
N2 C12 1.435(11) . ?
N3 C10 1.347(10) . ?
N3 C13 1.457(10) . ?
C1 C2 1.412(11) . ?
C1 C6 1.410(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.354(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.430(11) . ?
C6 C7 1.418(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.353(11) . ?
C8 C10 1.427(11) . ?
C9 C11 1.485(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.388(12) . ?
C13 C18 1.363(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.401(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.412(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.523(12) . ?
C20 C21 1.376(14) . ?
C20 C29 1.413(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.402(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(14) . ?
C24 C25 1.398(13) . ?
C24 C29 1.454(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.337(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.370(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.355(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.442(13) . ?
Cu11 O101 1.911(5) . ?
Cu11 O102 1.999(5) . ?
Cu11 O103 1.973(6) . ?
Cu11 N101 1.970(7) . ?
Cu11 C119 2.543(9) . ?
O101 C101 1.317(10) . ?
O102 C110 1.276(10) . ?
O103 C119 1.283(10) . ?
O104 C119 1.249(10) . ?
N101 C107 1.294(10) . ?
N101 C108 1.390(10) . ?
N102 N103 1.400(10) . ?
N102 C109 1.369(11) . ?
N102 C112 1.445(11) . ?
N103 C110 1.353(10) . ?
N103 C113 1.440(9) . ?
C101 C102 1.423(12) . ?
C101 C106 1.406(13) . ?
C102 H102 0.9500 . ?
C102 C103 1.375(13) . ?
C103 H103 0.9500 . ?
C103 C104 1.366(15) . ?
C104 H104 0.9500 . ?
C104 C105 1.360(13) . ?
C105 H105 0.9500 . ?
C105 C106 1.436(11) . ?
C106 C107 1.440(12) . ?
C107 H107 0.9500 . ?
C108 C109 1.374(12) . ?
C108 C110 1.422(11) . ?
C109 C111 1.498(12) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 C114 1.383(12) . ?
C113 C118 1.379(12) . ?
C114 H114 0.9500 . ?
C114 C115 1.393(12) . ?
C115 H115 0.9500 . ?
C115 C116 1.358(13) . ?
C116 H116 0.9500 . ?
C116 C117 1.376(12) . ?
C117 H117 0.9500 . ?
C117 C118 1.387(11) . ?
C118 H118 0.9500 . ?
C119 C120 1.488(12) . ?
C120 C121 1.372(13) . ?
C120 C129 1.450(12) . ?
C121 H121 0.9500 . ?
C121 C122 1.402(13) . ?
C122 H122 0.9500 . ?
C122 C123 1.379(14) . ?
C123 H123 0.9500 . ?
C123 C124 1.417(14) . ?
C124 C125 1.416(13) . ?
C124 C129 1.430(13) . ?
C125 H125 0.9500 . ?
C125 C126 1.337(17) . ?
C126 H126 0.9500 . ?
C126 C127 1.453(16) . ?
C127 H127 0.9500 . ?
C127 C128 1.372(13) . ?
C128 H128 0.9500 . ?
C128 C129 1.409(13) . ?
N201 H201 1.0000 . ?
N201 C201 1.583(17) . ?
N201 C203 1.417(16) . ?
N201 C205 1.492(17) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.400(19) . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C203 C204 1.419(18) . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C204 H20J 0.9800 . ?
C205 H20K 0.9900 . ?
C205 H20L 0.9900 . ?
C205 C206 1.58(2) . ?
C206 H20M 0.9800 . ?
C206 H20N 0.9800 . ?
C206 H20O 0.9800 . ?
Cl31 O301 1.365(9) . ?
Cl31 O302 1.423(9) . ?
Cl31 O303 1.430(8) . ?
Cl31 O304 1.452(8) . ?
O401 H40A 0.8495 . ?
O401 H40B 0.8503 . ?

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 O2 174.9(3) . . ?
O1 Cu1 O3 92.1(2) . . ?
O1 Cu1 N1 93.9(2) . . ?
O1 Cu1 C19 93.7(3) . . ?
O2 Cu1 C19 89.1(3) . . ?
O3 Cu1 O2 88.2(2) . . ?
O3 Cu1 C19 30.3(3) . . ?
N1 Cu1 O2 85.8(2) . . ?
N1 Cu1 O3 174.0(3) . . ?
N1 Cu1 C19 149.8(3) . . ?
C1 O1 Cu1 126.1(5) . . ?
C10 O2 Cu1 106.6(5) . . ?
C19 O3 Cu1 99.1(5) . . ?
C7 N1 Cu1 126.2(6) . . ?
C7 N1 C8 124.3(7) . . ?
C8 N1 Cu1 109.5(5) . . ?
N3 N2 C12 122.6(7) . . ?
C9 N2 N3 107.3(6) . . ?
C9 N2 C12 127.5(7) . . ?
N2 N3 C13 121.1(6) . . ?
C10 N3 N2 110.5(6) . . ?
C10 N3 C13 127.9(7) . . ?
O1 C1 C2 117.1(7) . . ?
O1 C1 C6 124.8(7) . . ?
C6 C1 C2 118.1(7) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(8) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(8) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(8) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.3(9) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 118.8(7) . . ?
C1 C6 C7 125.1(7) . . ?
C7 C6 C5 116.1(8) . . ?
N1 C7 C6 123.8(8) . . ?
N1 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
N1 C8 C10 112.2(7) . . ?
C9 C8 N1 138.3(7) . . ?
C9 C8 C10 109.5(7) . . ?
N2 C9 C11 120.9(7) . . ?
C8 C9 N2 107.5(7) . . ?
C8 C9 C11 131.6(7) . . ?
O2 C10 N3 129.3(8) . . ?
O2 C10 C8 125.6(7) . . ?
N3 C10 C8 105.0(7) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N3 118.7(8) . . ?
C18 C13 N3 119.0(7) . . ?
C18 C13 C14 122.3(7) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(8) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(8) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(8) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.6(8) . . ?
C18 C17 H17 120.7 . . ?
C13 C18 C17 119.2(8) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
O3 C19 Cu1 50.7(4) . . ?
O3 C19 C20 118.2(9) . . ?
O4 C19 Cu1 75.0(5) . . ?
O4 C19 O3 125.1(8) . . ?
O4 C19 C20 116.7(9) . . ?
C20 C19 Cu1 167.2(7) . . ?
C21 C20 C19 118.0(9) . . ?
C21 C20 C29 119.4(9) . . ?
C29 C20 C19 122.4(9) . . ?
C20 C21 H21 118.7 . . ?
C20 C21 C22 122.5(9) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.2(9) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 118.6 . . ?
C22 C23 C24 122.9(10) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C29 117.5(9) . . ?
C25 C24 C23 123.3(9) . . ?
C25 C24 C29 119.2(9) . . ?
C24 C25 H25 118.3 . . ?
C26 C25 C24 123.4(10) . . ?
C26 C25 H25 118.3 . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.2(10) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 118.2 . . ?
C28 C27 C26 123.5(11) . . ?
C28 C27 H27 118.2 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(9) . . ?
C29 C28 H28 119.7 . . ?
C20 C29 C24 119.3(9) . . ?
C20 C29 C28 125.4(9) . . ?
C28 C29 C24 115.2(8) . . ?
O101 Cu11 O102 172.9(3) . . ?
O101 Cu11 O103 90.5(2) . . ?
O101 Cu11 N101 93.4(3) . . ?
O101 Cu11 C119 91.1(3) . . ?
O102 Cu11 C119 92.9(2) . . ?
O103 Cu11 O102 90.1(2) . . ?
O103 Cu11 C119 29.7(3) . . ?
N101 Cu11 O102 86.0(2) . . ?
N101 Cu11 O103 176.0(3) . . ?
N101 Cu11 C119 149.4(3) . . ?
C101 O101 Cu11 127.2(5) . . ?
C110 O102 Cu11 106.2(5) . . ?
C119 O103 Cu11 100.6(5) . . ?
C107 N101 Cu11 126.0(6) . . ?
C107 N101 C108 124.4(8) . . ?
C108 N101 Cu11 109.7(5) . . ?
N103 N102 C112 120.3(7) . . ?
C109 N102 N103 109.0(6) . . ?
C109 N102 C112 129.5(7) . . ?
N102 N103 C113 122.6(6) . . ?
C110 N103 N102 107.7(6) . . ?
C110 N103 C113 128.5(7) . . ?
O101 C101 C102 118.3(8) . . ?
O101 C101 C106 123.9(7) . . ?
C106 C101 C102 117.8(8) . . ?
C101 C102 H102 119.8 . . ?
C103 C102 C101 120.5(9) . . ?
C103 C102 H102 119.8 . . ?
C102 C103 H103 119.3 . . ?
C104 C103 C102 121.3(9) . . ?
C104 C103 H103 119.3 . . ?
C103 C104 H104 119.5 . . ?
C105 C104 C103 121.0(9) . . ?
C105 C104 H104 119.5 . . ?
C104 C105 H105 120.1 . . ?
C104 C105 C106 119.8(10) . . ?
C106 C105 H105 120.1 . . ?
C101 C106 C105 119.7(8) . . ?
C101 C106 C107 125.2(8) . . ?
C105 C106 C107 115.0(8) . . ?
N101 C107 C106 123.9(9) . . ?
N101 C107 H107 118.0 . . ?
C106 C107 H107 118.0 . . ?
N101 C108 C110 112.6(7) . . ?
C109 C108 N101 139.7(8) . . ?
C109 C108 C110 107.7(7) . . ?
N102 C109 C108 107.6(7) . . ?
N102 C109 C111 120.8(8) . . ?
C108 C109 C111 131.6(8) . . ?
O102 C110 N103 126.7(7) . . ?
O102 C110 C108 125.5(7) . . ?
N103 C110 C108 107.8(7) . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
N102 C112 H11G 109.5 . . ?
N102 C112 H11H 109.5 . . ?
N102 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C114 C113 N103 118.6(7) . . ?
C118 C113 N103 119.6(7) . . ?
C118 C113 C114 121.8(7) . . ?
C113 C114 H114 121.4 . . ?
C113 C114 C115 117.2(8) . . ?
C115 C114 H114 121.4 . . ?
C114 C115 H115 119.1 . . ?
C116 C115 C114 121.7(9) . . ?
C116 C115 H115 119.1 . . ?
C115 C116 H116 119.8 . . ?
C115 C116 C117 120.4(8) . . ?
C117 C116 H116 119.8 . . ?
C116 C117 H117 120.2 . . ?
C116 C117 C118 119.6(8) . . ?
C118 C117 H117 120.2 . . ?
C113 C118 C117 119.3(8) . . ?
C113 C118 H118 120.4 . . ?
C117 C118 H118 120.4 . . ?
O103 C119 Cu11 49.7(4) . . ?
O103 C119 C120 119.6(8) . . ?
O104 C119 Cu11 72.5(5) . . ?
O104 C119 O103 122.1(8) . . ?
O104 C119 C120 118.3(8) . . ?
C120 C119 Cu11 169.2(7) . . ?
C121 C120 C119 117.4(8) . . ?
C121 C120 C129 119.4(8) . . ?
C129 C120 C119 123.1(8) . . ?
C120 C121 H121 118.7 . . ?
C120 C121 C122 122.5(9) . . ?
C122 C121 H121 118.7 . . ?
C121 C122 H122 120.6 . . ?
C123 C122 C121 118.9(9) . . ?
C123 C122 H122 120.6 . . ?
C122 C123 H123 119.1 . . ?
C122 C123 C124 121.7(9) . . ?
C124 C123 H123 119.1 . . ?
C123 C124 C129 119.1(8) . . ?
C125 C124 C123 122.3(9) . . ?
C125 C124 C129 118.6(10) . . ?
C124 C125 H125 118.8 . . ?
C126 C125 C124 122.4(10) . . ?
C126 C125 H125 118.8 . . ?
C125 C126 H126 120.2 . . ?
C125 C126 C127 119.5(9) . . ?
C127 C126 H126 120.2 . . ?
C126 C127 H127 120.4 . . ?
C128 C127 C126 119.2(10) . . ?
C128 C127 H127 120.4 . . ?
C127 C128 H128 119.2 . . ?
C127 C128 C129 121.6(10) . . ?
C129 C128 H128 119.2 . . ?
C124 C129 C120 118.2(8) . . ?
C128 C129 C120 123.2(8) . . ?
C128 C129 C124 118.5(8) . . ?
C201 N201 H201 104.8 . . ?
C203 N201 H201 104.8 . . ?
C203 N201 C201 109.4(12) . . ?
C203 N201 C205 124.1(11) . . ?
C205 N201 H201 104.8 . . ?
C205 N201 C201 107.1(10) . . ?
N201 C201 H20A 108.6 . . ?
N201 C201 H20B 108.6 . . ?
H20A C201 H20B 107.6 . . ?
C202 C201 N201 114.6(13) . . ?
C202 C201 H20A 108.6 . . ?
C202 C201 H20B 108.6 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20D 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
N201 C203 H20F 107.0 . . ?
N201 C203 H20G 107.0 . . ?
N201 C203 C204 121.4(12) . . ?
H20F C203 H20G 106.7 . . ?
C204 C203 H20F 107.0 . . ?
C204 C203 H20G 107.0 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
C203 C204 H20J 109.5 . . ?
H20H C204 H20I 109.5 . . ?
H20H C204 H20J 109.5 . . ?
H20I C204 H20J 109.5 . . ?
N201 C205 H20K 109.6 . . ?
N201 C205 H20L 109.6 . . ?
N201 C205 C206 110.3(11) . . ?
H20K C205 H20L 108.1 . . ?
C206 C205 H20K 109.6 . . ?
C206 C205 H20L 109.6 . . ?
C205 C206 H20M 109.5 . . ?
C205 C206 H20N 109.5 . . ?
C205 C206 H20O 109.5 . . ?
H20M C206 H20N 109.5 . . ?
H20M C206 H20O 109.5 . . ?
H20N C206 H20O 109.5 . . ?
O301 Cl31 O302 109.9(7) . . ?
O301 Cl31 O303 112.5(7) . . ?
O301 Cl31 O304 109.8(7) . . ?
O302 Cl31 O303 108.3(6) . . ?
O302 Cl31 O304 108.1(6) . . ?
O303 Cl31 O304 108.1(6) . . ?
H40A O401 H40B 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
Cu1 O1 C1 C2 -175.9(7) . . . . ?
Cu1 O1 C1 C6 1.1(14) . . . . ?
Cu1 O2 C10 N3 179.5(7) . . . . ?
Cu1 O2 C10 C8 -3.7(9) . . . . ?
Cu1 O3 C19 O4 9.3(10) . . . . ?
Cu1 O3 C19 C20 -172.5(6) . . . . ?
Cu1 N1 C7 C6 1.5(12) . . . . ?
Cu1 N1 C8 C9 -177.6(9) . . . . ?
Cu1 N1 C8 C10 3.2(8) . . . . ?
Cu1 C19 C20 C21 -177(2) . . . . ?
Cu1 C19 C20 C29 7(3) . . . . ?
O1 C1 C2 C3 179.3(9) . . . . ?
O1 C1 C6 C5 -179.9(9) . . . . ?
O1 C1 C6 C7 1.2(15) . . . . ?
O3 C19 C20 C21 -150.0(9) . . . . ?
O3 C19 C20 C29 34.4(12) . . . . ?
O4 C19 C20 C21 28.3(12) . . . . ?
O4 C19 C20 C29 -147.3(9) . . . . ?
N1 C8 C9 N2 -175.8(9) . . . . ?
N1 C8 C9 C11 5.3(17) . . . . ?
N1 C8 C10 O2 0.5(11) . . . . ?
N1 C8 C10 N3 177.9(6) . . . . ?
N2 N3 C10 O2 176.4(8) . . . . ?
N2 N3 C10 C8 -1.0(9) . . . . ?
N2 N3 C13 C14 -56.1(11) . . . . ?
N2 N3 C13 C18 125.3(9) . . . . ?
N3 N2 C9 C8 -3.8(9) . . . . ?
N3 N2 C9 C11 175.2(7) . . . . ?
N3 C13 C14 C15 178.5(8) . . . . ?
N3 C13 C18 C17 179.9(8) . . . . ?
C1 C2 C3 C4 -1.4(15) . . . . ?
C1 C6 C7 N1 -2.6(13) . . . . ?
C2 C1 C6 C5 -2.9(13) . . . . ?
C2 C1 C6 C7 178.2(8) . . . . ?
C2 C3 C4 C5 1.6(14) . . . . ?
C3 C4 C5 C6 -2.5(14) . . . . ?
C4 C5 C6 C1 3.2(13) . . . . ?
C4 C5 C6 C7 -177.8(8) . . . . ?
C5 C6 C7 N1 178.5(8) . . . . ?
C6 C1 C2 C3 2.1(14) . . . . ?
C7 N1 C8 C9 3.1(15) . . . . ?
C7 N1 C8 C10 -176.1(7) . . . . ?
C8 N1 C7 C6 -179.4(7) . . . . ?
C9 N2 N3 C10 3.0(9) . . . . ?
C9 N2 N3 C13 175.7(7) . . . . ?
C9 C8 C10 O2 -178.9(8) . . . . ?
C9 C8 C10 N3 -1.5(9) . . . . ?
C10 N3 C13 C14 115.3(9) . . . . ?
C10 N3 C13 C18 -63.4(11) . . . . ?
C10 C8 C9 N2 3.3(9) . . . . ?
C10 C8 C9 C11 -175.6(8) . . . . ?
C12 N2 N3 C10 166.0(8) . . . . ?
C12 N2 N3 C13 -21.2(12) . . . . ?
C12 N2 C9 C8 -165.8(8) . . . . ?
C12 N2 C9 C11 13.3(13) . . . . ?
C13 N3 C10 O2 4.2(14) . . . . ?
C13 N3 C10 C8 -173.1(8) . . . . ?
C13 C14 C15 C16 2.2(13) . . . . ?
C14 C13 C18 C17 1.3(13) . . . . ?
C14 C15 C16 C17 0.0(13) . . . . ?
C15 C16 C17 C18 -1.6(13) . . . . ?
C16 C17 C18 C13 1.0(13) . . . . ?
C18 C13 C14 C15 -2.9(13) . . . . ?
C19 C20 C21 C22 -174.6(8) . . . . ?
C19 C20 C29 C24 171.3(8) . . . . ?
C19 C20 C29 C28 -5.0(14) . . . . ?
C20 C21 C22 C23 1.5(14) . . . . ?
C21 C20 C29 C24 -4.2(12) . . . . ?
C21 C20 C29 C28 179.4(9) . . . . ?
C21 C22 C23 C24 -0.9(14) . . . . ?
C22 C23 C24 C25 -179.6(9) . . . . ?
C22 C23 C24 C29 -2.2(13) . . . . ?
C23 C24 C25 C26 177.3(10) . . . . ?
C23 C24 C29 C20 4.7(12) . . . . ?
C23 C24 C29 C28 -178.6(8) . . . . ?
C24 C25 C26 C27 1.2(15) . . . . ?
C25 C24 C29 C20 -177.8(8) . . . . ?
C25 C24 C29 C28 -1.1(12) . . . . ?
C25 C26 C27 C28 -1.3(16) . . . . ?
C26 C27 C28 C29 0.2(15) . . . . ?
C27 C28 C29 C20 177.5(9) . . . . ?
C27 C28 C29 C24 1.0(13) . . . . ?
C29 C20 C21 C22 1.1(14) . . . . ?
C29 C24 C25 C26 0.0(14) . . . . ?
Cu11 O101 C101 C102 175.4(7) . . . . ?
Cu11 O101 C101 C106 -7.3(14) . . . . ?
Cu11 O102 C110 N103 -179.2(7) . . . . ?
Cu11 O102 C110 C108 2.6(10) . . . . ?
Cu11 O103 C119 O104 -5.1(9) . . . . ?
Cu11 O103 C119 C120 178.1(6) . . . . ?
Cu11 N101 C107 C106 -0.1(12) . . . . ?
Cu11 N101 C108 C109 177.6(10) . . . . ?
Cu11 N101 C108 C110 -1.0(8) . . . . ?
Cu11 C119 C120 C121 149(3) . . . . ?
Cu11 C119 C120 C129 -34(3) . . . . ?
O101 C101 C102 C103 179.7(10) . . . . ?
O101 C101 C106 C105 -179.0(8) . . . . ?
O101 C101 C106 C107 1.9(15) . . . . ?
O103 C119 C120 C121 141.8(9) . . . . ?
O103 C119 C120 C129 -41.7(11) . . . . ?
O104 C119 C120 C121 -35.0(11) . . . . ?
O104 C119 C120 C129 141.4(8) . . . . ?
N101 C108 C109 N102 177.9(10) . . . . ?
N101 C108 C109 C111 -2.7(18) . . . . ?
N101 C108 C110 O102 -1.2(12) . . . . ?
N101 C108 C110 N103 -179.7(7) . . . . ?
N102 N103 C110 O102 -177.1(8) . . . . ?
N102 N103 C110 C108 1.4(9) . . . . ?
N102 N103 C113 C114 -113.9(9) . . . . ?
N102 N103 C113 C118 66.7(11) . . . . ?
N103 N102 C109 C108 4.3(10) . . . . ?
N103 N102 C109 C111 -175.1(8) . . . . ?
N103 C113 C114 C115 -178.4(7) . . . . ?
N103 C113 C118 C117 179.9(8) . . . . ?
C101 C102 C103 C104 -1.4(16) . . . . ?
C101 C106 C107 N101 1.9(14) . . . . ?
C102 C101 C106 C105 -1.6(13) . . . . ?
C102 C101 C106 C107 179.3(8) . . . . ?
C102 C103 C104 C105 -0.1(17) . . . . ?
C103 C104 C105 C106 0.6(14) . . . . ?
C104 C105 C106 C101 0.2(13) . . . . ?
C104 C105 C106 C107 179.5(8) . . . . ?
C105 C106 C107 N101 -177.2(8) . . . . ?
C106 C101 C102 C103 2.1(14) . . . . ?
C107 N101 C108 C109 -4.3(16) . . . . ?
C107 N101 C108 C110 177.1(8) . . . . ?
C108 N101 C107 C106 -177.9(7) . . . . ?
C109 N102 N103 C110 -3.6(9) . . . . ?
C109 N102 N103 C113 -172.3(8) . . . . ?
C109 C108 C110 O102 179.7(8) . . . . ?
C109 C108 C110 N103 1.2(9) . . . . ?
C110 N103 C113 C114 79.9(11) . . . . ?
C110 N103 C113 C118 -99.5(10) . . . . ?
C110 C108 C109 N102 -3.4(10) . . . . ?
C110 C108 C109 C111 176.0(9) . . . . ?
C112 N102 N103 C110 -172.4(8) . . . . ?
C112 N102 N103 C113 18.9(12) . . . . ?
C112 N102 C109 C108 171.8(9) . . . . ?
C112 N102 C109 C111 -7.7(15) . . . . ?
C113 N103 C110 O102 -9.3(14) . . . . ?
C113 N103 C110 C108 169.2(8) . . . . ?
C113 C114 C115 C116 -2.0(13) . . . . ?
C114 C113 C118 C117 0.6(13) . . . . ?
C114 C115 C116 C117 1.5(14) . . . . ?
C115 C116 C117 C118 0.1(14) . . . . ?
C116 C117 C118 C113 -1.1(13) . . . . ?
C118 C113 C114 C115 0.9(13) . . . . ?
C119 C120 C121 C122 178.4(9) . . . . ?
C119 C120 C129 C124 -175.3(8) . . . . ?
C119 C120 C129 C128 1.3(13) . . . . ?
C120 C121 C122 C123 -2.6(15) . . . . ?
C121 C120 C129 C124 1.1(12) . . . . ?
C121 C120 C129 C128 177.7(9) . . . . ?
C121 C122 C123 C124 0.3(15) . . . . ?
C122 C123 C124 C125 -177.0(9) . . . . ?
C122 C123 C124 C129 2.6(14) . . . . ?
C123 C124 C125 C126 -179.2(10) . . . . ?
C123 C124 C129 C120 -3.2(12) . . . . ?
C123 C124 C129 C128 -180.0(8) . . . . ?
C124 C125 C126 C127 -0.5(16) . . . . ?
C125 C124 C129 C120 176.4(8) . . . . ?
C125 C124 C129 C128 -0.4(12) . . . . ?
C125 C126 C127 C128 -1.1(16) . . . . ?
C126 C127 C128 C129 1.9(15) . . . . ?
C127 C128 C129 C120 -177.8(9) . . . . ?
C127 C128 C129 C124 -1.2(14) . . . . ?
C129 C120 C121 C122 1.8(14) . . . . ?
C129 C124 C125 C126 1.2(14) . . . . ?
C201 N201 C203 C204 80.3(18) . . . . ?
C201 N201 C205 C206 -160.2(12) . . . . ?
C203 N201 C201 C202 82.4(15) . . . . ?
C203 N201 C205 C206 70.9(17) . . . . ?
C205 N201 C201 C202 -54.6(16) . . . . ?
C205 N201 C203 C204 -151.7(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-02-01
_olex2_date_sample_submission    2015-12-15
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id 12SSE(LCOL)
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.156
_oxdiff_exptl_absorpt_empirical_full_min 0.589
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.96(2)
2 0.04(2)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_azam_ni5
_database_code_depnum_ccdc_archive 'CCDC 1588920'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_audit_creation_date             2015-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C92 H89 N15 Ni5 O14), 2(Cl O4), 2(Cl0.5 O4), 7(C3 H7 N O)'
_chemical_formula_sum            'C205 H227 Cl3 N37 Ni10 O51'
_chemical_formula_weight         4718.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ni5C100H100N20O30
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'
Cl Cl 0.3639 0.7018 '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'
Ni Ni -3.0029 0.5091 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.7411(10)
_cell_length_b                   35.8785(14)
_cell_length_c                   18.2934(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.654(5)
_cell_angle_gamma                90
_cell_volume                     12820.1(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6628
_cell_measurement_temperature    173
_cell_measurement_theta_max      70.8290
_cell_measurement_theta_min      3.7110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4910
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.1218
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43617
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         4.634
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   33.00   77.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
  2 omega   -7.00  118.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       54.7500    0.0000 -180.0000 125

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00   85.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -77.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega   39.00   83.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
  5 omega   48.00   83.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   71.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   67.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   44.00   83.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00  148.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000   30.0000 110

#__ type_ start__ end____ width___ exp.time_
 10 omega   37.00   70.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   71.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 12 omega   99.00  177.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   64.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   90.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000 -150.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0730306000
_diffrn_orient_matrix_UB_12      0.0138456000
_diffrn_orient_matrix_UB_13      -0.0448564000
_diffrn_orient_matrix_UB_21      0.0285357000
_diffrn_orient_matrix_UB_22      0.0390721000
_diffrn_orient_matrix_UB_23      -0.0063079000
_diffrn_orient_matrix_UB_31      0.0093316000
_diffrn_orient_matrix_UB_32      -0.0112532000
_diffrn_orient_matrix_UB_33      -0.0769827000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11764
_reflns_number_total             22143
_reflns_odcompleteness_completeness 98.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1401
_refine_ls_number_reflns         22143
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.0902
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1265P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2680
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O0-Cl1
 1.43 with sigma of 0.02
 Cl1-O044
 1.43 with sigma of 0.02
 Cl1-O040
 1.43 with sigma of 0.02
 O03G-Cl1
 1.43 with sigma of 0.02
3. Rigid bond restraints
 O040, Cl1, O03G, O044, O0
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O03G \\sim Cl1 \\sim O040 \\sim O044 \\sim O0: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 O03G, Cl1, O040, O044, O0
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Cl1(0.5) N3(0.5) O4(0.5) C11(0.5) H11(0.5) C14(0.5) H14A(0.5)
 H14B(0.5) H14C(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
7.a Rotating group:
 O00S(H00A,H00B)
7.b Ternary CH refined with riding coordinates:
 O1(H1)
7.c Aromatic/amide H refined with riding coordinates:
 C01F(H01F), C01I(H01I), C01L(H01L), C01N(H01N), C01Q(H01Q), C01S(H01S),
 C01U(H01U), C01Z(H01Z), C021(H021), C022(H022), C024(H024), C026(H026),
 C027(H027), C029(H029), C02A(H02D), C02B(H02E), C02C(H02F), C02D(H02G),
 C02E(H02H), C02F(H02I), C02I(H02J), C02J(H02K), C02L(H02L), C02M(H02M),
 C02O(H02Q), C02T(H02X), C02U(H02Y), C02V(H02Z), C02X(H02), C02Y(H0AA),
 C02Z(H1AA), C031(H031), C032(H032), C035(H035), C038(H038), C039(H039),
 C03A(H03A), C03B(H03B), C03D(H03F), C03E(H03G), C03F(H03H), C03H(H03I),
 C03J(H03M), C03L(H3AA), C03N(H03T), C03O(H03U), C03R(H03V), C03S(H03W),
 C03V(H03Z), C03X(H03), C045(H045), C046(H046), C04B(H04J), C11(H11)
7.d Idealised Me refined as rotating group:
 C01H(H01A,H01B,H01C), C01R(H01D,H01E,H01G), C020(H02A,H02B,H02C), C02N(H02N,
 H02O,H02P), C02Q(H02R,H02S,H02T), C02S(H02U,H02V,H02W), C03C(H03C,H03D,H03E),
 C03I(H03J,H03K,H03L), C03K(H03N,H03O,H03P), C03M(H03Q,H03R,H03S), C03T(H03X,
 H03Y,H), C03W(H5AA,HA,HB), C03Y(H2AA,HC,HD), C03Z(H4AA,HE,HF), C042(H04D,H04E,
 H04F), C043(H04G,H04H,H04I), C049(H04A,H04B,H04C), C04C(H04K,H04L,H04M),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.77949(5) 0.60526(3) 0.78811(6) 0.0327(2) Uani 1 1 d . . . . .
Ni02 Ni 0.62501(5) 0.62034(3) 0.70242(6) 0.0367(3) Uani 1 1 d . . . . .
Ni03 Ni 0.93391(5) 0.59272(3) 0.86526(6) 0.0355(3) Uani 1 1 d . . . . .
Ni04 Ni 0.88354(5) 0.66687(3) 0.78068(6) 0.0427(3) Uani 1 1 d . . . . .
Ni05 Ni 0.72870(5) 0.68051(3) 0.69966(6) 0.0443(3) Uani 1 1 d . . . . .
Cl00 Cl 0.77654(9) 0.46034(6) 0.40637(11) 0.0637(5) Uani 1 1 d . . . . .
Cl1 Cl 0.7785(5) 0.40296(14) 0.8064(3) 0.107(3) Uani 0.5 1 d D U P . .
O008 O 0.85064(19) 0.59102(11) 0.8980(2) 0.0362(9) Uani 1 1 d . . . . .
O009 O 0.59609(18) 0.56404(10) 0.6683(2) 0.0320(9) Uani 1 1 d . . . . .
O00A O 0.69023(19) 0.60244(10) 0.8126(2) 0.0314(8) Uani 1 1 d . . . . .
O00B O 0.5644(2) 0.63458(10) 0.5859(2) 0.0381(9) Uani 1 1 d . . . . .
O00C O 0.6442(2) 0.67440(11) 0.7344(3) 0.0454(11) Uani 1 1 d . . . . .
O00D O 0.71313(19) 0.62345(10) 0.6818(2) 0.0328(9) Uani 1 1 d . . . . .
O00E O 0.92790(19) 0.54026(11) 0.8139(2) 0.0365(9) Uani 1 1 d . . . . .
O00F O 1.03373(19) 0.59497(11) 0.8470(2) 0.0398(10) Uani 1 1 d . . . . .
O00G O 0.7930(2) 0.66322(10) 0.8039(2) 0.0386(10) Uani 1 1 d . . . . .
O1 O 0.86905(18) 0.61178(10) 0.7645(2) 0.0333(9) Uani 1 1 d . . . . .
H1 H 0.8717 0.6008 0.7153 0.040 Uiso 1 1 calc R . . . .
O00I O 0.9423(2) 0.65060(11) 0.8898(2) 0.0416(10) Uani 1 1 d . . . . .
O00J O 0.8123(2) 0.67880(11) 0.6679(2) 0.0468(11) Uani 1 1 d . . . . .
O00K O 0.7525(3) 0.74133(13) 0.7185(3) 0.0600(14) Uani 1 1 d . . . . .
O00L O 0.7201(2) 0.46638(16) 0.4341(3) 0.0668(15) Uani 1 1 d . . . . .
N00M N 0.5020(2) 0.52793(15) 0.6707(3) 0.0393(12) Uani 1 1 d . . . . .
N00N N 0.7700(2) 0.54810(12) 0.7653(3) 0.0291(10) Uani 1 1 d . . . . .
N00O N 0.9903(2) 0.56753(13) 0.9663(3) 0.0397(12) Uani 1 1 d . . . . .
N00P N 0.9000(2) 0.50307(14) 0.7051(3) 0.0361(11) Uani 1 1 d . . . . .
N00Q N 1.1587(2) 0.53954(15) 0.9746(3) 0.0464(13) Uani 1 1 d . . . . .
N00R N 1.1347(2) 0.56045(15) 0.9062(3) 0.0454(13) Uani 1 1 d . . . . .
O00S O 0.9790(3) 0.66357(16) 0.7552(3) 0.0674(15) Uani 1 1 d . . . . .
H00A H 0.9936 0.6387 0.7480 0.101 Uiso 1 1 d GR . . . .
H00B H 1.0185 0.6736 0.7945 0.101 Uiso 1 1 d GR . . . .
O00T O 0.7565(3) 0.4701(2) 0.3254(3) 0.0827(18) Uani 1 1 d . . . . .
O00U O 0.8934(3) 0.58558(15) 0.6321(3) 0.0608(13) Uani 1 1 d . . . . .
N00V N 0.4414(2) 0.53614(16) 0.6878(3) 0.0467(13) Uani 1 1 d . . . . .
N00W N 0.8409(2) 0.49309(14) 0.6435(3) 0.0382(12) Uani 1 1 d . . . . .
N00X N 0.9026(3) 0.72128(15) 0.8081(3) 0.0558(16) Uani 1 1 d . . . . .
N00Y N 0.6655(3) 0.69567(14) 0.5923(3) 0.0490(15) Uani 1 1 d . . . . .
N00Z N 0.4852(3) 0.68272(15) 0.5544(4) 0.0573(16) Uani 1 1 d . . . . .
C010 C 0.9088(3) 0.57593(17) 1.0341(4) 0.0425(15) Uani 1 1 d . . . . .
N011 N 0.8720(3) 0.79499(17) 0.6667(4) 0.0658(18) Uani 1 1 d . . . . .
C012 C 1.0528(3) 0.55702(17) 0.9611(3) 0.0364(13) Uani 1 1 d . . . . .
C013 C 0.8100(3) 0.52827(16) 0.7274(3) 0.0351(13) Uani 1 1 d . . . . .
C014 C 1.0701(3) 0.57350(17) 0.8989(4) 0.0395(14) Uani 1 1 d . . . . .
C015 C 0.8837(3) 0.52671(16) 0.7568(3) 0.0351(13) Uani 1 1 d . . . . .
C016 C 0.9647(3) 0.50002(17) 0.6955(4) 0.0378(13) Uani 1 1 d . . . . .
N017 N 0.8043(3) 0.78314(16) 0.6571(4) 0.0657(19) Uani 1 1 d . . . . .
C018 C 0.7867(3) 0.50773(16) 0.6629(3) 0.0347(13) Uani 1 1 d . . . . .
N019 N 0.5395(3) 0.62142(15) 0.7307(3) 0.0450(13) Uani 1 1 d . . . . .
C01A C 1.1073(3) 0.53580(17) 1.0037(4) 0.0395(14) Uani 1 1 d . . . . .
C01B C 1.1830(3) 0.58074(19) 0.8808(4) 0.0466(16) Uani 1 1 d . . . . .
C01C C 0.6845(3) 0.53635(17) 0.8287(4) 0.0375(14) Uani 1 1 d . . . . .
O01D O 0.8342(3) 0.4830(2) 0.4500(3) 0.092(2) Uani 1 1 d . . . . .
C01E C 0.6669(3) 0.57306(18) 0.8404(3) 0.0413(15) Uani 1 1 d . . . . .
C01F C 0.7318(3) 0.52617(17) 0.7896(3) 0.0336(13) Uani 1 1 d . . . . .
H01F H 0.7353 0.5003 0.7805 0.040 Uiso 1 1 calc R . . . .
C01G C 0.8518(3) 0.58978(17) 0.9724(3) 0.0383(14) Uani 1 1 d . . . . .
C01H C 0.7189(3) 0.60730(18) 0.6131(4) 0.0423(14) Uani 1 1 d . . . . .
H01A H 0.7651 0.6117 0.6115 0.063 Uiso 1 1 calc GR . . . .
H01B H 0.6851 0.6187 0.5675 0.063 Uiso 1 1 calc GR . . . .
H01C H 0.7106 0.5804 0.6131 0.063 Uiso 1 1 calc GR . . . .
C01I C 0.9730(3) 0.56428(17) 1.0278(3) 0.0414(15) Uani 1 1 d . . . . .
H01I H 1.0054 0.5533 1.0723 0.050 Uiso 1 1 calc R . . . .
O01J O 0.7946(4) 0.4218(2) 0.4152(4) 0.103(2) Uani 1 1 d . . . . .
C01K C 0.5409(3) 0.55993(17) 0.6830(3) 0.0375(14) Uani 1 1 d . . . . .
C01L C 0.7678(4) 0.7174(2) 0.4716(5) 0.066(2) Uani 1 1 d . . . . .
H01L H 0.7299 0.7282 0.4323 0.079 Uiso 1 1 calc R . . . .
C01M C 0.7586(4) 0.7044(2) 0.5392(5) 0.061(2) Uani 1 1 d . . . . .
C01N C 0.9694(3) 0.49897(19) 0.6217(4) 0.0467(16) Uani 1 1 d . . . . .
H01N H 0.9296 0.5003 0.5768 0.056 Uiso 1 1 calc R . . . .
N01O N 0.4869(3) 0.72125(17) 0.5421(5) 0.085(3) Uani 1 1 d . . . . .
C01P C 0.4466(3) 0.5711(2) 0.7169(4) 0.0491(17) Uani 1 1 d . . . . .
C01Q C 1.0869(3) 0.49435(18) 0.7510(4) 0.0467(16) Uani 1 1 d . . . . .
H01Q H 1.1272 0.4933 0.7953 0.056 Uiso 1 1 calc R . . . .
C01R C 0.7144(3) 0.49825(19) 0.6129(4) 0.0449(15) Uani 1 1 d . . . . .
H01D H 0.7100 0.5004 0.5581 0.067 Uiso 1 1 calc GR . . . .
H01E H 0.6825 0.5155 0.6244 0.067 Uiso 1 1 calc GR . . . .
H01G H 0.7038 0.4727 0.6239 0.067 Uiso 1 1 calc GR . . . .
C01S C 0.9050(4) 0.57399(19) 1.1075(4) 0.0493(17) Uani 1 1 d . . . . .
H01S H 0.9436 0.5655 1.1491 0.059 Uiso 1 1 calc R . . . .
C01T C 0.8771(4) 0.74889(18) 0.7501(4) 0.060(2) Uani 1 1 d . . . . .
C01U C 0.7207(4) 0.8302(2) 0.6638(5) 0.060(2) Uani 1 1 d . . . . .
H01U H 0.7406 0.8306 0.7188 0.072 Uiso 1 1 calc R . . . .
C01V C 0.9803(3) 0.67186(18) 0.9468(4) 0.0491(17) Uani 1 1 d . . . . .
N01W N 0.9743(4) 0.5915(2) 0.5752(5) 0.075(2) Uani 1 1 d . . . . .
C01X C 0.4229(3) 0.6627(2) 0.5161(4) 0.0544(18) Uani 1 1 d . . . . .
C01Y C 0.5505(3) 0.66855(18) 0.5739(4) 0.0482(17) Uani 1 1 d . . . . .
C01Z C 0.7926(3) 0.59749(18) 1.0635(4) 0.0476(16) Uani 1 1 d . . . . .
H01Z H 0.7529 0.6054 1.0740 0.057 Uiso 1 1 calc R . . . .
C020 C 1.1151(3) 0.51186(19) 1.0730(4) 0.0492(16) Uani 1 1 d . . . . .
H02A H 1.1440 0.4904 1.0723 0.074 Uiso 1 1 calc GR . . . .
H02B H 1.0700 0.5032 1.0718 0.074 Uiso 1 1 calc GR . . . .
H02C H 1.1365 0.5264 1.1204 0.074 Uiso 1 1 calc GR . . . .
C021 C 0.4031(3) 0.6342(2) 0.5506(4) 0.0568(19) Uani 1 1 d . . . . .
H021 H 0.4289 0.6275 0.6024 0.068 Uiso 1 1 calc R . . . .
C022 C 0.6543(3) 0.50685(19) 0.8556(4) 0.0457(15) Uani 1 1 d . . . . .
H022 H 0.6670 0.4821 0.8482 0.055 Uiso 1 1 calc R . . . .
C023 C 0.5044(3) 0.49631(18) 0.6253(4) 0.0405(14) Uani 1 1 d . . . . .
C024 C 1.0236(3) 0.49751(17) 0.7602(4) 0.0408(14) Uani 1 1 d . . . . .
H024 H 1.0205 0.4980 0.8108 0.049 Uiso 1 1 calc R . . . .
C025 C 0.5077(3) 0.58681(18) 0.7144(4) 0.0415(14) Uani 1 1 d . . . . .
C026 C 0.6205(3) 0.5790(2) 0.8801(4) 0.0458(16) Uani 1 1 d . . . . .
H026 H 0.6089 0.6038 0.8890 0.055 Uiso 1 1 calc R . . . .
C027 C 1.0917(3) 0.4927(2) 0.6787(4) 0.0539(18) Uani 1 1 d . . . . .
H027 H 1.1351 0.4893 0.6727 0.065 Uiso 1 1 calc R . . . .
C028 C 0.8161(4) 0.68980(18) 0.6001(4) 0.0558(19) Uani 1 1 d . . . . .
C029 C 0.6646(5) 0.8311(2) 0.5015(6) 0.082(3) Uani 1 1 d . . . . .
H029 H 0.6463 0.8319 0.4465 0.098 Uiso 1 1 calc R . . . .
C02A C 0.6892(4) 0.7066(2) 0.5403(5) 0.063(2) Uani 1 1 d . . . . .
H02D H 0.6568 0.7177 0.4959 0.076 Uiso 1 1 calc R . . . .
C02B C 0.7933(3) 0.60025(17) 0.9873(4) 0.0402(14) Uani 1 1 d . . . . .
H02E H 0.7543 0.6092 0.9468 0.048 Uiso 1 1 calc R . . . .
C02C C 0.4494(3) 0.4881(2) 0.5607(4) 0.0502(17) Uani 1 1 d . . . . .
H02F H 0.4103 0.5038 0.5455 0.060 Uiso 1 1 calc R . . . .
C02D C 0.6067(3) 0.5123(2) 0.8924(4) 0.0519(17) Uani 1 1 d . . . . .
H02G H 0.5850 0.4919 0.9078 0.062 Uiso 1 1 calc R . . . .
C02E C 0.6654(4) 0.8525(2) 0.6261(5) 0.064(2) Uani 1 1 d . . . . .
H02H H 0.6463 0.8679 0.6559 0.077 Uiso 1 1 calc R . . . .
C02F C 0.5658(3) 0.4438(2) 0.6028(5) 0.0548(18) Uani 1 1 d . . . . .
H02I H 0.6060 0.4289 0.6161 0.066 Uiso 1 1 calc R . . . .
C02G C 0.7463(4) 0.8073(2) 0.6194(5) 0.066(2) Uani 1 1 d . . . . .
C02H C 0.6081(4) 0.6964(2) 0.7656(5) 0.062(2) Uani 1 1 d . . . . .
C02I C 0.5178(4) 0.6481(2) 0.7638(4) 0.0570(19) Uani 1 1 d . . . . .
H02J H 0.4779 0.6436 0.7771 0.068 Uiso 1 1 calc R . . . .
C02J C 1.2368(3) 0.5991(2) 0.9358(5) 0.061(2) Uani 1 1 d . . . . .
H02K H 1.2425 0.5976 0.9894 0.073 Uiso 1 1 calc R . . . .
C02L C 1.1747(4) 0.5825(2) 0.8029(4) 0.0563(18) Uani 1 1 d . . . . .
H02L H 1.1379 0.5697 0.7661 0.068 Uiso 1 1 calc R . . . .
C02M C 0.5094(4) 0.4351(2) 0.5386(5) 0.061(2) Uani 1 1 d . . . . .
H02M H 0.5110 0.4138 0.5084 0.073 Uiso 1 1 calc R . . . .
C02N C 0.8374(3) 0.45371(18) 0.6202(4) 0.0490(16) Uani 1 1 d . . . . .
H02N H 0.8749 0.4482 0.6006 0.074 Uiso 1 1 calc GR . . . .
H02O H 0.7935 0.4489 0.5793 0.074 Uiso 1 1 calc GR . . . .
H02P H 0.8415 0.4378 0.6651 0.074 Uiso 1 1 calc GR . . . .
C02O C 0.6373(4) 0.8531(2) 0.5464(5) 0.070(2) Uani 1 1 d . . . . .
H02Q H 0.5989 0.8686 0.5220 0.084 Uiso 1 1 calc R . . . .
C02P C 0.9142(4) 0.77177(19) 0.7200(4) 0.063(2) Uani 1 1 d . . . . .
C02Q C 1.2099(3) 0.5116(2) 0.9780(4) 0.0587(19) Uani 1 1 d . . . . .
H02R H 1.1878 0.4897 0.9481 0.088 Uiso 1 1 calc GR . . . .
H02S H 1.2334 0.5044 1.0322 0.088 Uiso 1 1 calc GR . . . .
H02T H 1.2433 0.5218 0.9561 0.088 Uiso 1 1 calc GR . . . .
C02R C 0.5497(4) 0.6838(2) 0.7819(5) 0.072(3) Uani 1 1 d . . . . .
C02S C 0.7882(3) 0.68026(17) 0.8713(4) 0.0480(16) Uani 1 1 d . . . . .
H02U H 0.7436 0.6745 0.8761 0.072 Uiso 1 1 calc GR . . . .
H02V H 0.7930 0.7073 0.8678 0.072 Uiso 1 1 calc GR . . . .
H02W H 0.8247 0.6708 0.9169 0.072 Uiso 1 1 calc GR . . . .
C02T C 0.9432(4) 0.7334(2) 0.8737(5) 0.061(2) Uani 1 1 d . . . . .
H02X H 0.9491 0.7596 0.8783 0.073 Uiso 1 1 calc R . . . .
C02U C 0.4514(4) 0.4565(2) 0.5179(4) 0.0560(19) Uani 1 1 d . . . . .
H02Y H 0.4129 0.4498 0.4744 0.067 Uiso 1 1 calc R . . . .
C02V C 0.5629(3) 0.4746(2) 0.6474(4) 0.0493(17) Uani 1 1 d . . . . .
H02Z H 0.6005 0.4806 0.6924 0.059 Uiso 1 1 calc R . . . .
C02W C 0.8055(4) 0.75490(19) 0.7102(4) 0.059(2) Uani 1 1 d . . . . .
C02X C 0.8803(4) 0.6877(2) 0.5886(4) 0.0540(18) Uani 1 1 d . . . . .
H02 H 0.9190 0.6781 0.6284 0.065 Uiso 1 1 calc R . . . .
C02Y C 0.8863(5) 0.6997(2) 0.5198(5) 0.072(2) Uani 1 1 d . . . . .
H0AA H 0.9293 0.6976 0.5122 0.086 Uiso 1 1 calc R . . . .
C02Z C 0.5915(3) 0.5497(2) 0.9065(4) 0.0534(18) Uani 1 1 d . . . . .
H1AA H 0.5610 0.5545 0.9342 0.064 Uiso 1 1 calc R . . . .
C030 C 0.9809(4) 0.71163(19) 0.9411(4) 0.0548(18) Uani 1 1 d . . . . .
C031 C 1.0243(4) 0.6555(2) 1.0156(4) 0.066(2) Uani 1 1 d . . . . .
H031 H 1.0269 0.6291 1.0201 0.079 Uiso 1 1 calc R . . . .
C032 C 0.8458(4) 0.5841(2) 1.1224(4) 0.0531(18) Uani 1 1 d . . . . .
H032 H 0.8431 0.5816 1.1730 0.064 Uiso 1 1 calc R . . . .
C033 C 0.5939(4) 0.7001(2) 0.5763(5) 0.063(2) Uani 1 1 d . . . . .
C034 C 0.5534(4) 0.7309(2) 0.5615(6) 0.080(3) Uani 1 1 d . . . . .
C035 C 1.0232(4) 0.7316(2) 1.0059(5) 0.067(2) Uani 1 1 d . . . . .
H035 H 1.0235 0.7580 1.0025 0.080 Uiso 1 1 calc R . . . .
O036 O 0.5719(4) 0.4586(2) 1.0615(5) 0.111(3) Uani 1 1 d . . . . .
N037 N 0.6363(4) 0.5083(3) 1.1175(4) 0.079(2) Uani 1 1 d . . . . .
C038 C 0.6305(4) 0.7329(2) 0.7839(6) 0.086(3) Uani 1 1 d . . . . .
H038 H 0.6697 0.7414 0.7731 0.103 Uiso 1 1 calc R . . . .
C039 C 1.0638(4) 0.6774(2) 1.0769(5) 0.069(2) Uani 1 1 d . . . . .
H039 H 1.0921 0.6659 1.1233 0.083 Uiso 1 1 calc R . . . .
C03A C 0.3455(4) 0.6150(3) 0.5107(5) 0.074(2) Uani 1 1 d . . . . .
H03A H 0.3323 0.5940 0.5342 0.089 Uiso 1 1 calc R . . . .
C03B C 1.0344(3) 0.4959(2) 0.6150(4) 0.0550(19) Uani 1 1 d . . . . .
H03B H 1.0386 0.4960 0.5649 0.066 Uiso 1 1 calc R . . . .
C03C C 0.3934(4) 0.5872(3) 0.7449(5) 0.071(2) Uani 1 1 d . . . . .
H03C H 0.3504 0.5735 0.7219 0.107 Uiso 1 1 calc GR . . . .
H03D H 0.3864 0.6135 0.7297 0.107 Uiso 1 1 calc GR . . . .
H03E H 0.4081 0.5852 0.8016 0.107 Uiso 1 1 calc GR . . . .
C03D C 1.2202(4) 0.6029(2) 0.7783(5) 0.063(2) Uani 1 1 d . . . . .
H03F H 1.2155 0.6041 0.7249 0.076 Uiso 1 1 calc R . . . .
C03E C 1.2725(4) 0.6215(2) 0.8332(5) 0.066(2) Uani 1 1 d . . . . .
H03G H 1.3031 0.6362 0.8168 0.079 Uiso 1 1 calc R . . . .
C03F C 0.8296(5) 0.7150(2) 0.4597(5) 0.072(2) Uani 1 1 d . . . . .
H03H H 0.8344 0.7234 0.4126 0.086 Uiso 1 1 calc R . . . .
O03G O 0.7555(6) 0.4298(2) 0.7559(5) 0.155(4) Uani 1 1 d D U . A 1
C03H C 1.0624(4) 0.7160(2) 1.0710(5) 0.070(2) Uani 1 1 d . . . . .
H03I H 1.0892 0.7309 1.1131 0.084 Uiso 1 1 calc R . . . .
C03I C 0.4136(4) 0.5043(2) 0.7194(5) 0.068(2) Uani 1 1 d . . . . .
H03J H 0.4213 0.4811 0.6952 0.102 Uiso 1 1 calc GR . . . .
H03K H 0.3643 0.5078 0.7082 0.102 Uiso 1 1 calc GR . . . .
H03L H 0.4367 0.5028 0.7757 0.102 Uiso 1 1 calc GR . . . .
C03J C 0.3063(4) 0.6253(2) 0.4374(5) 0.072(2) Uani 1 1 d . . . . .
H03M H 0.2642 0.6129 0.4123 0.087 Uiso 1 1 calc R . . . .
C03K C 0.8845(5) 0.8094(2) 0.5989(5) 0.078(3) Uani 1 1 d . . . . .
H03N H 0.8783 0.7894 0.5606 0.117 Uiso 1 1 calc GR . . . .
H03O H 0.9315 0.8189 0.6139 0.117 Uiso 1 1 calc GR . . . .
H03P H 0.8523 0.8296 0.5763 0.117 Uiso 1 1 calc GR . . . .
C03L C 0.9534(5) 0.5898(2) 0.6361(6) 0.074(2) Uani 1 1 d . . . . .
H3AA H 0.9869 0.5919 0.6863 0.088 Uiso 1 1 calc R . . . .
C03M C 0.9895(4) 0.7722(2) 0.7345(5) 0.076(3) Uani 1 1 d . . . . .
H03Q H 0.9990 0.7601 0.6912 0.114 Uiso 1 1 calc GR . . . .
H03R H 1.0133 0.7589 0.7827 0.114 Uiso 1 1 calc GR . . . .
H03S H 1.0057 0.7981 0.7389 0.114 Uiso 1 1 calc GR . . . .
C03N C 0.7204(4) 0.8077(2) 0.5399(5) 0.071(2) Uani 1 1 d . . . . .
H03T H 0.7399 0.7923 0.5107 0.085 Uiso 1 1 calc R . . . .
C03O C 1.2815(4) 0.6194(2) 0.9109(5) 0.070(2) Uani 1 1 d . . . . .
H03U H 1.3187 0.6320 0.9475 0.084 Uiso 1 1 calc R . . . .
N03P N 0.7439(6) 0.5885(3) 0.3979(6) 0.123(4) Uani 1 1 d . . . . .
C03R C 0.3863(4) 0.6731(2) 0.4392(5) 0.085(3) Uani 1 1 d . . . . .
H03V H 0.4014 0.6929 0.4145 0.102 Uiso 1 1 calc R . . . .
C03S C 0.5964(5) 0.7567(3) 0.8178(8) 0.139(6) Uani 1 1 d . . . . .
H03W H 0.6130 0.7813 0.8308 0.167 Uiso 1 1 calc R . . . .
C03T C 0.4412(5) 0.7425(3) 0.5725(8) 0.134(6) Uani 1 1 d . . . . .
H03X H 0.3988 0.7284 0.5642 0.201 Uiso 1 1 calc GR . . . .
H03Y H 0.4304 0.7665 0.5455 0.201 Uiso 1 1 calc GR . . . .
H H 0.4637 0.7468 0.6282 0.201 Uiso 1 1 calc GR . . . .
C03V C 0.3266(5) 0.6529(3) 0.4003(6) 0.094(3) Uani 1 1 d . . . . .
H03Z H 0.3006 0.6587 0.3480 0.113 Uiso 1 1 calc R . . . .
C03W C 0.7359(7) 0.5652(3) 0.4531(8) 0.113(4) Uani 1 1 d . . . . .
H5AA H 0.7358 0.5393 0.4361 0.169 Uiso 1 1 calc GR . . . .
HA H 0.6924 0.5707 0.4610 0.169 Uiso 1 1 calc GR . . . .
HB H 0.7738 0.5689 0.5020 0.169 Uiso 1 1 calc GR . . . .
C03X C 0.5156(5) 0.7093(3) 0.8157(7) 0.109(4) Uani 1 1 d . . . . .
H03 H 0.4761 0.7016 0.8268 0.131 Uiso 1 1 calc R . . . .
C03Y C 0.5742(5) 0.7710(2) 0.5676(9) 0.154(7) Uani 1 1 d . . . . .
H2AA H 0.5583 0.7823 0.5159 0.231 Uiso 1 1 calc GR . . . .
HC H 0.6242 0.7728 0.5895 0.231 Uiso 1 1 calc GR . . . .
HD H 0.5538 0.7841 0.6014 0.231 Uiso 1 1 calc GR . . . .
C03Z C 0.9263(6) 0.5900(3) 0.5004(6) 0.101(3) Uani 1 1 d . . . . .
H4AA H 0.8838 0.5789 0.5024 0.151 Uiso 1 1 calc GR . . . .
HE H 0.9444 0.5748 0.4672 0.151 Uiso 1 1 calc GR . . . .
HF H 0.9171 0.6153 0.4792 0.151 Uiso 1 1 calc GR . . . .
O040 O 0.7798(7) 0.4074(4) 0.8758(5) 0.222(5) Uani 1 1 d D U . B 1
C042 C 0.5865(7) 0.5357(4) 1.0956(7) 0.135(5) Uani 1 1 d . . . . .
H04D H 0.5917 0.5525 1.1395 0.203 Uiso 1 1 calc GR . . . .
H04E H 0.5411 0.5241 1.0796 0.203 Uiso 1 1 calc GR . . . .
H04F H 0.5915 0.5500 1.0520 0.203 Uiso 1 1 calc GR . . . .
C043 C 0.7058(6) 0.5206(4) 1.1638(8) 0.143(5) Uani 1 1 d . . . . .
H04G H 0.7257 0.5347 1.1307 0.215 Uiso 1 1 calc GR . . . .
H04H H 0.7344 0.4988 1.1850 0.215 Uiso 1 1 calc GR . . . .
H04I H 0.7037 0.5365 1.2065 0.215 Uiso 1 1 calc GR . . . .
O044 O 0.7797(8) 0.3678(2) 0.7759(6) 0.250(7) Uani 1 1 d D U . C 1
C045 C 0.5401(6) 0.7457(4) 0.8326(9) 0.150(7) Uani 1 1 d . . . . .
H045 H 0.5168 0.7627 0.8548 0.180 Uiso 1 1 calc R . . . .
C046 C 0.7604(9) 0.5746(5) 0.3380(9) 0.149(6) Uani 1 1 d . . . . .
H046 H 0.7650 0.5484 0.3343 0.179 Uiso 1 1 calc R . . . .
C049 C 1.0468(6) 0.5951(4) 0.5881(9) 0.159(7) Uani 1 1 d . . . . .
H04A H 1.0654 0.5709 0.5805 0.238 Uiso 1 1 calc GR . . . .
H04B H 1.0702 0.6038 0.6413 0.238 Uiso 1 1 calc GR . . . .
H04C H 1.0538 0.6132 0.5513 0.238 Uiso 1 1 calc GR . . . .
C04B C 0.6271(7) 0.4716(4) 1.1010(7) 0.102(3) Uani 1 1 d . . . . .
H04J H 0.6650 0.4553 1.1208 0.122 Uiso 1 1 calc R . . . .
C04C C 0.7507(8) 0.6267(4) 0.4064(11) 0.179(7) Uani 1 1 d . . . . .
H04K H 0.7052 0.6382 0.3911 0.269 Uiso 1 1 calc GR . . . .
H04L H 0.7756 0.6363 0.3733 0.269 Uiso 1 1 calc GR . . . .
H04M H 0.7760 0.6328 0.4607 0.269 Uiso 1 1 calc GR . . . .
O04D O 0.7694(11) 0.5940(4) 0.2894(9) 0.272(9) Uani 1 1 d . . . . .
N3 N 0.5567(7) 0.6314(4) 0.3160(9) 0.074(4) Uiso 0.5 1 d . . P . .
O4 O 0.5738(8) 0.5824(4) 0.2491(9) 0.109(5) Uiso 0.5 1 d . . P . .
C11 C 0.5638(9) 0.5964(5) 0.3069(11) 0.075(5) Uiso 0.5 1 d . . P . .
H11 H 0.5612 0.5801 0.3467 0.090 Uiso 0.5 1 calc R . P . .
C14 C 0.5556(11) 0.6577(6) 0.2448(13) 0.099(6) Uiso 0.5 1 d . . P . .
H14A H 0.6024 0.6607 0.2440 0.149 Uiso 0.5 1 calc GR . P . .
H14B H 0.5370 0.6822 0.2508 0.149 Uiso 0.5 1 calc GR . P . .
H14C H 0.5269 0.6463 0.1960 0.149 Uiso 0.5 1 calc GR . P . .
C15 C 0.5563(11) 0.6468(6) 0.3840(12) 0.094(6) Uiso 0.5 1 d . . P . .
H15A H 0.5712 0.6282 0.4255 0.140 Uiso 0.5 1 calc GR . P . .
H15B H 0.5098 0.6551 0.3783 0.140 Uiso 0.5 1 calc GR . P . .
H15C H 0.5875 0.6682 0.3971 0.140 Uiso 0.5 1 calc GR . P . .
O0 O 0.8283(6) 0.4062(3) 0.8080(6) 0.135(4) Uani 1 1 d D U . D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni01 O008 2.117(4) . ?
Ni01 O00A 2.049(4) . ?
Ni01 O00D 2.075(4) . ?
Ni01 O00G 2.105(4) . ?
Ni01 O1 2.057(4) . ?
Ni01 N00N 2.089(4) . ?
Ni02 O009 2.139(4) . ?
Ni02 O00A 2.115(4) . ?
Ni02 O00B 2.141(4) . ?
Ni02 O00C 2.027(4) . ?
Ni02 O00D 1.990(4) . ?
Ni02 N019 2.009(6) . ?
Ni03 O008 2.010(4) . ?
Ni03 O00E 2.089(4) . ?
Ni03 O00F 2.207(4) . ?
Ni03 O1 2.002(4) . ?
Ni03 O00I 2.119(4) . ?
Ni03 N00O 2.036(5) . ?
Ni04 O00G 2.064(4) . ?
Ni04 O1 2.006(4) . ?
Ni04 O00I 2.043(4) . ?
Ni04 O00J 2.138(4) . ?
Ni04 O00S 2.185(5) . ?
Ni04 N00X 2.021(6) . ?
Ni05 O00C 2.068(5) . ?
Ni05 O00D 2.081(4) . ?
Ni05 O00G 2.021(4) . ?
Ni05 O00J 2.006(5) . ?
Ni05 O00K 2.238(5) . ?
Ni05 N00Y 2.035(5) . ?
Cl00 O00L 1.440(5) . ?
Cl00 O00T 1.441(6) . ?
Cl00 O01D 1.444(6) . ?
Cl00 O01J 1.428(7) . ?
Cl1 O03G 1.309(9) . ?
Cl1 O040 1.271(10) . ?
Cl1 O044 1.383(10) . ?
Cl1 O0 1.029(11) . ?
O008 C01G 1.354(7) . ?
O009 C01K 1.268(7) . ?
O00A C01E 1.330(7) . ?
O00B C01Y 1.255(7) . ?
O00C C02H 1.340(8) . ?
O00D C01H 1.425(7) . ?
O00E C015 1.234(7) . ?
O00F C014 1.258(7) . ?
O00G C02S 1.410(7) . ?
O1 H1 1.0000 . ?
O00I C01V 1.318(7) . ?
O00J C028 1.330(8) . ?
O00K C02W 1.256(9) . ?
N00M N00V 1.424(6) . ?
N00M C01K 1.378(8) . ?
N00M C023 1.417(8) . ?
N00N C013 1.437(7) . ?
N00N C01F 1.297(7) . ?
N00O C012 1.383(7) . ?
N00O C01I 1.296(8) . ?
N00P N00W 1.404(6) . ?
N00P C015 1.394(7) . ?
N00P C016 1.415(7) . ?
N00Q N00R 1.399(7) . ?
N00Q C01A 1.351(8) . ?
N00Q C02Q 1.446(8) . ?
N00R C014 1.382(8) . ?
N00R C01B 1.437(8) . ?
O00S H00A 0.9651 . ?
O00S H00B 0.9596 . ?
O00U C03L 1.229(10) . ?
N00V C01P 1.353(9) . ?
N00V C03I 1.482(9) . ?
N00W C018 1.391(7) . ?
N00W C02N 1.470(8) . ?
N00X C01T 1.418(8) . ?
N00X C02T 1.287(9) . ?
N00Y C02A 1.270(10) . ?
N00Y C033 1.422(9) . ?
N00Z N01O 1.403(8) . ?
N00Z C01X 1.439(9) . ?
N00Z C01Y 1.377(8) . ?
C010 C01G 1.422(8) . ?
C010 C01I 1.438(9) . ?
C010 C01S 1.373(9) . ?
N011 N017 1.420(9) . ?
N011 C02P 1.356(9) . ?
N011 C03K 1.445(10) . ?
C012 C014 1.430(8) . ?
C012 C01A 1.369(8) . ?
C013 C015 1.439(8) . ?
C013 C018 1.336(8) . ?
C016 C01N 1.387(9) . ?
C016 C024 1.390(8) . ?
N017 C02G 1.454(9) . ?
N017 C02W 1.398(9) . ?
C018 C01R 1.509(8) . ?
N019 C025 1.390(8) . ?
N019 C02I 1.291(8) . ?
C01A C020 1.494(8) . ?
C01B C02J 1.392(9) . ?
C01B C02L 1.378(9) . ?
C01C C01E 1.402(8) . ?
C01C C01F 1.443(8) . ?
C01C C022 1.400(9) . ?
C01E C026 1.402(8) . ?
C01F H01F 0.9500 . ?
C01G C02B 1.382(8) . ?
C01H H01A 0.9800 . ?
C01H H01B 0.9800 . ?
C01H H01C 0.9800 . ?
C01I H01I 0.9500 . ?
C01K C025 1.414(8) . ?
C01L H01L 0.9500 . ?
C01L C01M 1.392(11) . ?
C01L C03F 1.374(11) . ?
C01M C028 1.429(10) . ?
C01M C02A 1.450(11) . ?
C01N H01N 0.9500 . ?
C01N C03B 1.398(8) . ?
N01O C034 1.349(10) . ?
N01O C03T 1.465(13) . ?
C01P C025 1.402(9) . ?
C01P C03C 1.482(9) . ?
C01Q H01Q 0.9500 . ?
C01Q C024 1.382(8) . ?
C01Q C027 1.361(9) . ?
C01R H01D 0.9800 . ?
C01R H01E 0.9800 . ?
C01R H01G 0.9800 . ?
C01S H01S 0.9500 . ?
C01S C032 1.391(9) . ?
C01T C02P 1.362(11) . ?
C01T C02W 1.434(10) . ?
C01U H01U 0.9500 . ?
C01U C02E 1.378(10) . ?
C01U C02G 1.382(12) . ?
C01V C030 1.431(9) . ?
C01V C031 1.410(9) . ?
N01W C03L 1.327(11) . ?
N01W C03Z 1.396(12) . ?
N01W C049 1.446(11) . ?
C01X C021 1.336(10) . ?
C01X C03R 1.406(10) . ?
C01Y C033 1.438(10) . ?
C01Z H01Z 0.9500 . ?
C01Z C02B 1.401(9) . ?
C01Z C032 1.345(9) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H021 0.9500 . ?
C021 C03A 1.360(10) . ?
C022 H022 0.9500 . ?
C022 C02D 1.385(9) . ?
C023 C02C 1.371(9) . ?
C023 C02V 1.382(9) . ?
C024 H024 0.9500 . ?
C026 H026 0.9500 . ?
C026 C02Z 1.378(10) . ?
C027 H027 0.9500 . ?
C027 C03B 1.361(9) . ?
C028 C02X 1.417(10) . ?
C029 H029 0.9500 . ?
C029 C02O 1.390(13) . ?
C029 C03N 1.410(11) . ?
C02A H02D 0.9500 . ?
C02B H02E 0.9500 . ?
C02C H02F 0.9500 . ?
C02C C02U 1.386(10) . ?
C02D H02G 0.9500 . ?
C02D C02Z 1.421(10) . ?
C02E H02H 0.9500 . ?
C02E C02O 1.377(11) . ?
C02F H02I 0.9500 . ?
C02F C02M 1.387(10) . ?
C02F C02V 1.385(10) . ?
C02G C03N 1.370(11) . ?
C02H C02R 1.415(12) . ?
C02H C038 1.391(10) . ?
C02I H02J 0.9500 . ?
C02I C02R 1.431(11) . ?
C02J H02K 0.9500 . ?
C02J C03O 1.371(10) . ?
C02L H02L 0.9500 . ?
C02L C03D 1.383(10) . ?
C02M H02M 0.9500 . ?
C02M C02U 1.369(10) . ?
C02N H02N 0.9800 . ?
C02N H02O 0.9800 . ?
C02N H02P 0.9800 . ?
C02O H02Q 0.9500 . ?
C02P C03M 1.494(11) . ?
C02Q H02R 0.9800 . ?
C02Q H02S 0.9800 . ?
C02Q H02T 0.9800 . ?
C02R C03X 1.417(10) . ?
C02S H02U 0.9800 . ?
C02S H02V 0.9800 . ?
C02S H02W 0.9800 . ?
C02T H02X 0.9500 . ?
C02T C030 1.447(9) . ?
C02U H02Y 0.9500 . ?
C02V H02Z 0.9500 . ?
C02X H02 0.9500 . ?
C02X C02Y 1.374(11) . ?
C02Y H0AA 0.9500 . ?
C02Y C03F 1.422(11) . ?
C02Z H1AA 0.9500 . ?
C030 C035 1.409(10) . ?
C031 H031 0.9500 . ?
C031 C039 1.389(9) . ?
C032 H032 0.9500 . ?
C033 C034 1.358(10) . ?
C034 C03Y 1.496(11) . ?
C035 H035 0.9500 . ?
C035 C03H 1.318(10) . ?
O036 C04B 1.223(14) . ?
N037 C042 1.383(13) . ?
N037 C043 1.473(13) . ?
N037 C04B 1.350(13) . ?
C038 H038 0.9500 . ?
C038 C03S 1.382(13) . ?
C039 H039 0.9500 . ?
C039 C03H 1.386(10) . ?
C03A H03A 0.9500 . ?
C03A C03J 1.365(11) . ?
C03B H03B 0.9500 . ?
C03C H03C 0.9800 . ?
C03C H03D 0.9800 . ?
C03C H03E 0.9800 . ?
C03D H03F 0.9500 . ?
C03D C03E 1.377(11) . ?
C03E H03G 0.9500 . ?
C03E C03O 1.371(11) . ?
C03F H03H 0.9500 . ?
C03H H03I 0.9500 . ?
C03I H03J 0.9800 . ?
C03I H03K 0.9800 . ?
C03I H03L 0.9800 . ?
C03J H03M 0.9500 . ?
C03J C03V 1.345(12) . ?
C03K H03N 0.9800 . ?
C03K H03O 0.9800 . ?
C03K H03P 0.9800 . ?
C03L H3AA 0.9500 . ?
C03M H03Q 0.9800 . ?
C03M H03R 0.9800 . ?
C03M H03S 0.9800 . ?
C03N H03T 0.9500 . ?
C03O H03U 0.9500 . ?
N03P C03W 1.364(14) . ?
N03P C046 1.349(15) . ?
N03P C04C 1.382(15) . ?
C03R H03V 0.9500 . ?
C03R C03V 1.404(11) . ?
C03S H03W 0.9500 . ?
C03S C045 1.344(18) . ?
C03T H03X 0.9800 . ?
C03T H03Y 0.9800 . ?
C03T H 0.9800 . ?
C03V H03Z 0.9500 . ?
C03W H5AA 0.9800 . ?
C03W HA 0.9800 . ?
C03W HB 0.9800 . ?
C03X H03 0.9500 . ?
C03X C045 1.397(16) . ?
C03Y H2AA 0.9800 . ?
C03Y HC 0.9800 . ?
C03Y HD 0.9800 . ?
C03Z H4AA 0.9800 . ?
C03Z HE 0.9800 . ?
C03Z HF 0.9800 . ?
C042 H04D 0.9800 . ?
C042 H04E 0.9800 . ?
C042 H04F 0.9800 . ?
C043 H04G 0.9800 . ?
C043 H04H 0.9800 . ?
C043 H04I 0.9800 . ?
C045 H045 0.9500 . ?
C046 H046 0.9500 . ?
C046 O04D 1.193(16) . ?
C049 H04A 0.9800 . ?
C049 H04B 0.9800 . ?
C049 H04C 0.9800 . ?
C04B H04J 0.9500 . ?
C04C H04K 0.9800 . ?
C04C H04L 0.9800 . ?
C04C H04M 0.9800 . ?
N3 C11 1.28(2) . ?
N3 C14 1.60(2) . ?
N3 C15 1.36(2) . ?
O4 C11 1.25(2) . ?
C11 H11 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
O00A Ni01 O008 99.96(15) . . ?
O00A Ni01 O00D 81.80(15) . . ?
O00A Ni01 O00G 96.15(16) . . ?
O00A Ni01 O1 176.27(15) . . ?
O00A Ni01 N00N 87.93(16) . . ?
O00D Ni01 O008 175.42(15) . . ?
O00D Ni01 O00G 80.40(15) . . ?
O00D Ni01 N00N 97.66(16) . . ?
O00G Ni01 O008 95.18(15) . . ?
O1 Ni01 O008 80.59(15) . . ?
O1 Ni01 O00D 97.38(15) . . ?
O1 Ni01 O00G 80.12(16) . . ?
O1 Ni01 N00N 95.79(16) . . ?
N00N Ni01 O008 86.66(16) . . ?
N00N Ni01 O00G 175.15(18) . . ?
O009 Ni02 O00B 85.51(15) . . ?
O00A Ni02 O009 91.04(15) . . ?
O00A Ni02 O00B 174.17(16) . . ?
O00C Ni02 O009 175.15(16) . . ?
O00C Ni02 O00A 90.84(16) . . ?
O00C Ni02 O00B 92.96(16) . . ?
O00D Ni02 O009 100.54(14) . . ?
O00D Ni02 O00A 82.20(15) . . ?
O00D Ni02 O00B 93.80(16) . . ?
O00D Ni02 O00C 84.15(17) . . ?
O00D Ni02 N019 174.30(19) . . ?
N019 Ni02 O009 84.72(18) . . ?
N019 Ni02 O00A 95.60(18) . . ?
N019 Ni02 O00B 88.77(19) . . ?
N019 Ni02 O00C 90.6(2) . . ?
O008 Ni03 O00E 100.34(16) . . ?
O008 Ni03 O00F 171.91(16) . . ?
O008 Ni03 O00I 89.12(16) . . ?
O008 Ni03 N00O 90.31(19) . . ?
O00E Ni03 O00F 83.21(16) . . ?
O00E Ni03 O00I 165.10(17) . . ?
O1 Ni03 O008 84.61(16) . . ?
O1 Ni03 O00E 88.48(16) . . ?
O1 Ni03 O00F 102.83(15) . . ?
O1 Ni03 O00I 80.91(16) . . ?
O1 Ni03 N00O 172.05(18) . . ?
O00I Ni03 O00F 88.94(16) . . ?
N00O Ni03 O00E 86.42(18) . . ?
N00O Ni03 O00F 82.62(18) . . ?
N00O Ni03 O00I 105.17(18) . . ?
O00G Ni04 O00J 80.18(17) . . ?
O00G Ni04 O00S 173.23(19) . . ?
O1 Ni04 O00G 82.31(15) . . ?
O1 Ni04 O00I 82.71(15) . . ?
O1 Ni04 O00J 91.97(15) . . ?
O1 Ni04 O00S 90.95(19) . . ?
O1 Ni04 N00X 174.4(2) . . ?
O00I Ni04 O00G 93.82(17) . . ?
O00I Ni04 O00J 172.50(16) . . ?
O00I Ni04 O00S 84.64(19) . . ?
O00J Ni04 O00S 100.80(19) . . ?
N00X Ni04 O00G 97.2(2) . . ?
N00X Ni04 O00I 91.8(2) . . ?
N00X Ni04 O00J 93.45(19) . . ?
N00X Ni04 O00S 89.4(2) . . ?
O00C Ni05 O00D 80.88(16) . . ?
O00C Ni05 O00K 102.84(18) . . ?
O00D Ni05 O00K 176.13(18) . . ?
O00G Ni05 O00C 92.06(17) . . ?
O00G Ni05 O00D 82.22(15) . . ?
O00G Ni05 O00K 96.47(16) . . ?
O00G Ni05 N00Y 177.1(2) . . ?
O00J Ni05 O00C 172.09(16) . . ?
O00J Ni05 O00D 91.61(17) . . ?
O00J Ni05 O00G 84.45(17) . . ?
O00J Ni05 O00K 84.63(19) . . ?
O00J Ni05 N00Y 93.9(2) . . ?
N00Y Ni05 O00C 89.3(2) . . ?
N00Y Ni05 O00D 95.49(18) . . ?
N00Y Ni05 O00K 85.70(19) . . ?
O00L Cl00 O00T 109.8(3) . . ?
O00L Cl00 O01D 109.9(4) . . ?
O00T Cl00 O01D 109.3(4) . . ?
O01J Cl00 O00L 108.7(4) . . ?
O01J Cl00 O00T 109.0(4) . . ?
O01J Cl00 O01D 110.2(5) . . ?
O03G Cl1 O044 116.0(7) . . ?
O040 Cl1 O03G 119.6(10) . . ?
O040 Cl1 O044 121.3(9) . . ?
Ni03 O008 Ni01 95.99(17) . . ?
C01G O008 Ni01 137.1(4) . . ?
C01G O008 Ni03 125.1(4) . . ?
C01K O009 Ni02 103.4(3) . . ?
Ni01 O00A Ni02 96.41(16) . . ?
C01E O00A Ni01 126.5(4) . . ?
C01E O00A Ni02 114.0(3) . . ?
C01Y O00B Ni02 115.4(4) . . ?
Ni02 O00C Ni05 96.68(18) . . ?
C02H O00C Ni02 127.2(5) . . ?
C02H O00C Ni05 136.1(5) . . ?
Ni01 O00D Ni05 98.23(15) . . ?
Ni02 O00D Ni01 99.57(17) . . ?
Ni02 O00D Ni05 97.42(16) . . ?
C01H O00D Ni01 118.2(3) . . ?
C01H O00D Ni02 120.0(3) . . ?
C01H O00D Ni05 119.0(3) . . ?
C015 O00E Ni03 130.6(4) . . ?
C014 O00F Ni03 102.6(3) . . ?
Ni04 O00G Ni01 97.06(16) . . ?
Ni05 O00G Ni01 99.15(16) . . ?
Ni05 O00G Ni04 98.28(19) . . ?
C02S O00G Ni01 120.2(4) . . ?
C02S O00G Ni04 119.3(4) . . ?
C02S O00G Ni05 118.3(4) . . ?
Ni01 O1 H1 118.1 . . ?
Ni03 O1 Ni01 98.18(17) . . ?
Ni03 O1 Ni04 100.36(17) . . ?
Ni03 O1 H1 118.1 . . ?
Ni04 O1 Ni01 100.49(18) . . ?
Ni04 O1 H1 118.1 . . ?
Ni04 O00I Ni03 95.37(16) . . ?
C01V O00I Ni03 136.0(4) . . ?
C01V O00I Ni04 127.5(4) . . ?
Ni05 O00J Ni04 96.39(19) . . ?
C028 O00J Ni04 136.1(4) . . ?
C028 O00J Ni05 126.1(4) . . ?
C02W O00K Ni05 121.1(5) . . ?
C01K N00M N00V 107.7(5) . . ?
C01K N00M C023 128.9(5) . . ?
C023 N00M N00V 120.2(5) . . ?
C013 N00N Ni01 123.5(3) . . ?
C01F N00N Ni01 123.7(4) . . ?
C01F N00N C013 112.6(5) . . ?
C012 N00O Ni03 108.9(4) . . ?
C01I N00O Ni03 125.8(4) . . ?
C01I N00O C012 125.1(5) . . ?
N00W N00P C016 119.2(5) . . ?
C015 N00P N00W 110.8(4) . . ?
C015 N00P C016 126.0(5) . . ?
N00R N00Q C02Q 116.5(6) . . ?
C01A N00Q N00R 108.3(5) . . ?
C01A N00Q C02Q 125.5(6) . . ?
N00Q N00R C01B 118.9(5) . . ?
C014 N00R N00Q 108.1(5) . . ?
C014 N00R C01B 123.8(5) . . ?
Ni04 O00S H00A 115.3 . . ?
Ni04 O00S H00B 115.2 . . ?
H00A O00S H00B 102.8 . . ?
N00M N00V C03I 114.4(5) . . ?
C01P N00V N00M 108.6(5) . . ?
C01P N00V C03I 123.5(6) . . ?
N00P N00W C02N 115.0(5) . . ?
C018 N00W N00P 105.1(4) . . ?
C018 N00W C02N 118.1(5) . . ?
C01T N00X Ni04 119.7(4) . . ?
C02T N00X Ni04 124.7(5) . . ?
C02T N00X C01T 115.1(6) . . ?
C02A N00Y Ni05 121.3(5) . . ?
C02A N00Y C033 116.8(6) . . ?
C033 N00Y Ni05 121.2(5) . . ?
N01O N00Z C01X 118.7(5) . . ?
C01Y N00Z N01O 109.3(6) . . ?
C01Y N00Z C01X 125.9(6) . . ?
C01G C010 C01I 125.7(6) . . ?
C01S C010 C01G 119.3(6) . . ?
C01S C010 C01I 115.0(6) . . ?
N017 N011 C03K 117.2(6) . . ?
C02P N011 N017 106.1(6) . . ?
C02P N011 C03K 125.3(8) . . ?
N00O C012 C014 115.7(5) . . ?
C01A C012 N00O 136.5(6) . . ?
C01A C012 C014 107.7(5) . . ?
N00N C013 C015 123.5(5) . . ?
C018 C013 N00N 127.0(5) . . ?
C018 C013 C015 109.5(5) . . ?
O00F C014 N00R 126.6(6) . . ?
O00F C014 C012 127.4(5) . . ?
N00R C014 C012 106.1(5) . . ?
O00E C015 N00P 122.2(5) . . ?
O00E C015 C013 134.0(6) . . ?
N00P C015 C013 103.8(5) . . ?
C01N C016 N00P 120.3(5) . . ?
C01N C016 C024 119.8(6) . . ?
C024 C016 N00P 119.9(5) . . ?
N011 N017 C02G 120.4(6) . . ?
C02W N017 N011 110.2(6) . . ?
C02W N017 C02G 125.5(7) . . ?
N00W C018 C01R 119.0(5) . . ?
C013 C018 N00W 110.4(5) . . ?
C013 C018 C01R 130.6(6) . . ?
C025 N019 Ni02 108.8(4) . . ?
C02I N019 Ni02 127.8(5) . . ?
C02I N019 C025 123.2(6) . . ?
N00Q C01A C012 109.3(5) . . ?
N00Q C01A C020 121.1(5) . . ?
C012 C01A C020 129.6(6) . . ?
C02J C01B N00R 118.9(7) . . ?
C02L C01B N00R 120.1(6) . . ?
C02L C01B C02J 121.1(7) . . ?
C01E C01C C01F 124.7(6) . . ?
C022 C01C C01E 119.1(6) . . ?
C022 C01C C01F 116.2(6) . . ?
O00A C01E C01C 122.6(6) . . ?
O00A C01E C026 118.6(6) . . ?
C01C C01E C026 118.8(6) . . ?
N00N C01F C01C 127.8(6) . . ?
N00N C01F H01F 116.1 . . ?
C01C C01F H01F 116.1 . . ?
O008 C01G C010 122.6(6) . . ?
O008 C01G C02B 118.1(5) . . ?
C02B C01G C010 119.2(6) . . ?
O00D C01H H01A 109.5 . . ?
O00D C01H H01B 109.5 . . ?
O00D C01H H01C 109.5 . . ?
H01A C01H H01B 109.5 . . ?
H01A C01H H01C 109.5 . . ?
H01B C01H H01C 109.5 . . ?
N00O C01I C010 125.3(6) . . ?
N00O C01I H01I 117.3 . . ?
C010 C01I H01I 117.3 . . ?
O009 C01K N00M 125.7(5) . . ?
O009 C01K C025 127.2(6) . . ?
N00M C01K C025 107.2(5) . . ?
C01M C01L H01L 118.9 . . ?
C03F C01L H01L 118.9 . . ?
C03F C01L C01M 122.2(8) . . ?
C01L C01M C028 119.2(8) . . ?
C01L C01M C02A 115.3(7) . . ?
C028 C01M C02A 125.5(7) . . ?
C016 C01N H01N 120.9 . . ?
C016 C01N C03B 118.3(6) . . ?
C03B C01N H01N 120.9 . . ?
N00Z N01O C03T 113.5(8) . . ?
C034 N01O N00Z 106.7(6) . . ?
C034 N01O C03T 120.2(8) . . ?
N00V C01P C025 108.3(6) . . ?
N00V C01P C03C 121.8(6) . . ?
C025 C01P C03C 129.9(7) . . ?
C024 C01Q H01Q 119.8 . . ?
C027 C01Q H01Q 119.8 . . ?
C027 C01Q C024 120.3(6) . . ?
C018 C01R H01D 109.5 . . ?
C018 C01R H01E 109.5 . . ?
C018 C01R H01G 109.5 . . ?
H01D C01R H01E 109.5 . . ?
H01D C01R H01G 109.5 . . ?
H01E C01R H01G 109.5 . . ?
C010 C01S H01S 119.2 . . ?
C010 C01S C032 121.5(6) . . ?
C032 C01S H01S 119.2 . . ?
N00X C01T C02W 123.2(7) . . ?
C02P C01T N00X 127.2(7) . . ?
C02P C01T C02W 109.5(6) . . ?
C02E C01U H01U 120.9 . . ?
C02E C01U C02G 118.1(8) . . ?
C02G C01U H01U 120.9 . . ?
O00I C01V C030 122.5(6) . . ?
O00I C01V C031 120.0(6) . . ?
C031 C01V C030 117.4(6) . . ?
C03L N01W C03Z 119.6(8) . . ?
C03L N01W C049 118.8(10) . . ?
C03Z N01W C049 121.5(9) . . ?
C021 C01X N00Z 121.4(7) . . ?
C021 C01X C03R 121.8(7) . . ?
C03R C01X N00Z 116.7(7) . . ?
O00B C01Y N00Z 123.5(6) . . ?
O00B C01Y C033 130.9(6) . . ?
N00Z C01Y C033 105.6(6) . . ?
C02B C01Z H01Z 118.6 . . ?
C032 C01Z H01Z 118.6 . . ?
C032 C01Z C02B 122.8(6) . . ?
C01A C020 H02A 109.5 . . ?
C01A C020 H02B 109.5 . . ?
C01A C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01X C021 H021 120.4 . . ?
C01X C021 C03A 119.3(7) . . ?
C03A C021 H021 120.4 . . ?
C01C C022 H022 118.6 . . ?
C02D C022 C01C 122.7(6) . . ?
C02D C022 H022 118.6 . . ?
C02C C023 N00M 119.6(6) . . ?
C02C C023 C02V 121.7(6) . . ?
C02V C023 N00M 118.8(6) . . ?
C016 C024 H024 120.0 . . ?
C01Q C024 C016 120.0(6) . . ?
C01Q C024 H024 120.0 . . ?
N019 C025 C01K 115.9(5) . . ?
N019 C025 C01P 136.0(6) . . ?
C01P C025 C01K 108.0(6) . . ?
C01E C026 H026 119.3 . . ?
C02Z C026 C01E 121.4(7) . . ?
C02Z C026 H026 119.3 . . ?
C01Q C027 H027 120.0 . . ?
C01Q C027 C03B 120.0(6) . . ?
C03B C027 H027 120.0 . . ?
O00J C028 C01M 122.7(7) . . ?
O00J C028 C02X 118.4(6) . . ?
C02X C028 C01M 118.8(7) . . ?
C02O C029 H029 120.9 . . ?
C02O C029 C03N 118.2(8) . . ?
C03N C029 H029 120.9 . . ?
N00Y C02A C01M 129.1(7) . . ?
N00Y C02A H02D 115.5 . . ?
C01M C02A H02D 115.5 . . ?
C01G C02B C01Z 118.7(6) . . ?
C01G C02B H02E 120.7 . . ?
C01Z C02B H02E 120.7 . . ?
C023 C02C H02F 120.4 . . ?
C023 C02C C02U 119.2(7) . . ?
C02U C02C H02F 120.4 . . ?
C022 C02D H02G 121.3 . . ?
C022 C02D C02Z 117.3(6) . . ?
C02Z C02D H02G 121.3 . . ?
C01U C02E H02H 119.2 . . ?
C02O C02E C01U 121.5(9) . . ?
C02O C02E H02H 119.2 . . ?
C02M C02F H02I 120.4 . . ?
C02V C02F H02I 120.4 . . ?
C02V C02F C02M 119.1(7) . . ?
C01U C02G N017 119.8(7) . . ?
C03N C02G N017 118.5(9) . . ?
C03N C02G C01U 121.7(8) . . ?
O00C C02H C02R 122.8(6) . . ?
O00C C02H C038 117.8(8) . . ?
C038 C02H C02R 119.3(7) . . ?
N019 C02I H02J 117.8 . . ?
N019 C02I C02R 124.5(7) . . ?
C02R C02I H02J 117.8 . . ?
C01B C02J H02K 120.7 . . ?
C03O C02J C01B 118.6(8) . . ?
C03O C02J H02K 120.7 . . ?
C01B C02L H02L 120.0 . . ?
C01B C02L C03D 120.0(7) . . ?
C03D C02L H02L 120.0 . . ?
C02F C02M H02M 119.3 . . ?
C02U C02M C02F 121.3(7) . . ?
C02U C02M H02M 119.3 . . ?
N00W C02N H02N 109.5 . . ?
N00W C02N H02O 109.5 . . ?
N00W C02N H02P 109.5 . . ?
H02N C02N H02O 109.5 . . ?
H02N C02N H02P 109.5 . . ?
H02O C02N H02P 109.5 . . ?
C029 C02O H02Q 119.8 . . ?
C02E C02O C029 120.4(8) . . ?
C02E C02O H02Q 119.8 . . ?
N011 C02P C01T 110.2(7) . . ?
N011 C02P C03M 120.3(7) . . ?
C01T C02P C03M 129.4(7) . . ?
N00Q C02Q H02R 109.5 . . ?
N00Q C02Q H02S 109.5 . . ?
N00Q C02Q H02T 109.5 . . ?
H02R C02Q H02S 109.5 . . ?
H02R C02Q H02T 109.5 . . ?
H02S C02Q H02T 109.5 . . ?
C02H C02R C02I 126.8(7) . . ?
C02H C02R C03X 118.3(9) . . ?
C03X C02R C02I 114.8(9) . . ?
O00G C02S H02U 109.5 . . ?
O00G C02S H02V 109.5 . . ?
O00G C02S H02W 109.5 . . ?
H02U C02S H02V 109.5 . . ?
H02U C02S H02W 109.5 . . ?
H02V C02S H02W 109.5 . . ?
N00X C02T H02X 116.2 . . ?
N00X C02T C030 127.6(7) . . ?
C030 C02T H02X 116.2 . . ?
C02C C02U H02Y 120.2 . . ?
C02M C02U C02C 119.6(7) . . ?
C02M C02U H02Y 120.2 . . ?
C023 C02V C02F 119.1(6) . . ?
C023 C02V H02Z 120.5 . . ?
C02F C02V H02Z 120.5 . . ?
O00K C02W N017 123.5(7) . . ?
O00K C02W C01T 132.7(6) . . ?
N017 C02W C01T 103.7(7) . . ?
C028 C02X H02 120.1 . . ?
C02Y C02X C028 119.9(7) . . ?
C02Y C02X H02 120.1 . . ?
C02X C02Y H0AA 119.2 . . ?
C02X C02Y C03F 121.5(9) . . ?
C03F C02Y H0AA 119.2 . . ?
C026 C02Z C02D 120.5(6) . . ?
C026 C02Z H1AA 119.7 . . ?
C02D C02Z H1AA 119.7 . . ?
C01V C030 C02T 125.7(7) . . ?
C035 C030 C01V 117.6(6) . . ?
C035 C030 C02T 116.7(6) . . ?
C01V C031 H031 119.5 . . ?
C039 C031 C01V 120.9(7) . . ?
C039 C031 H031 119.5 . . ?
C01S C032 H032 120.8 . . ?
C01Z C032 C01S 118.4(6) . . ?
C01Z C032 H032 120.8 . . ?
N00Y C033 C01Y 121.2(6) . . ?
C034 C033 N00Y 131.7(7) . . ?
C034 C033 C01Y 107.1(7) . . ?
N01O C034 C033 110.8(7) . . ?
N01O C034 C03Y 120.6(7) . . ?
C033 C034 C03Y 128.5(8) . . ?
C030 C035 H035 117.8 . . ?
C03H C035 C030 124.4(7) . . ?
C03H C035 H035 117.8 . . ?
C042 N037 C043 116.4(12) . . ?
C04B N037 C042 126.3(11) . . ?
C04B N037 C043 117.2(11) . . ?
C02H C038 H038 119.7 . . ?
C03S C038 C02H 120.6(10) . . ?
C03S C038 H038 119.7 . . ?
C031 C039 H039 119.6 . . ?
C03H C039 C031 120.7(7) . . ?
C03H C039 H039 119.6 . . ?
C021 C03A H03A 119.5 . . ?
C021 C03A C03J 120.9(8) . . ?
C03J C03A H03A 119.5 . . ?
C01N C03B H03B 119.3 . . ?
C027 C03B C01N 121.4(6) . . ?
C027 C03B H03B 119.3 . . ?
C01P C03C H03C 109.5 . . ?
C01P C03C H03D 109.5 . . ?
C01P C03C H03E 109.5 . . ?
H03C C03C H03D 109.5 . . ?
H03C C03C H03E 109.5 . . ?
H03D C03C H03E 109.5 . . ?
C02L C03D H03F 120.8 . . ?
C03E C03D C02L 118.4(7) . . ?
C03E C03D H03F 120.8 . . ?
C03D C03E H03G 119.1 . . ?
C03O C03E C03D 121.9(7) . . ?
C03O C03E H03G 119.1 . . ?
C01L C03F C02Y 118.3(8) . . ?
C01L C03F H03H 120.8 . . ?
C02Y C03F H03H 120.8 . . ?
C035 C03H C039 118.9(7) . . ?
C035 C03H H03I 120.5 . . ?
C039 C03H H03I 120.5 . . ?
N00V C03I H03J 109.5 . . ?
N00V C03I H03K 109.5 . . ?
N00V C03I H03L 109.5 . . ?
H03J C03I H03K 109.5 . . ?
H03J C03I H03L 109.5 . . ?
H03K C03I H03L 109.5 . . ?
C03A C03J H03M 119.6 . . ?
C03V C03J C03A 120.8(8) . . ?
C03V C03J H03M 119.6 . . ?
N011 C03K H03N 109.5 . . ?
N011 C03K H03O 109.5 . . ?
N011 C03K H03P 109.5 . . ?
H03N C03K H03O 109.5 . . ?
H03N C03K H03P 109.5 . . ?
H03O C03K H03P 109.5 . . ?
O00U C03L N01W 124.4(8) . . ?
O00U C03L H3AA 117.8 . . ?
N01W C03L H3AA 117.8 . . ?
C02P C03M H03Q 109.5 . . ?
C02P C03M H03R 109.5 . . ?
C02P C03M H03S 109.5 . . ?
H03Q C03M H03R 109.5 . . ?
H03Q C03M H03S 109.5 . . ?
H03R C03M H03S 109.5 . . ?
C029 C03N H03T 120.0 . . ?
C02G C03N C029 120.0(9) . . ?
C02G C03N H03T 120.0 . . ?
C02J C03O H03U 119.9 . . ?
C03E C03O C02J 120.1(7) . . ?
C03E C03O H03U 119.9 . . ?
C03W N03P C04C 123.9(12) . . ?
C046 N03P C03W 120.2(12) . . ?
C046 N03P C04C 114.5(14) . . ?
C01X C03R H03V 121.4 . . ?
C03V C03R C01X 117.2(8) . . ?
C03V C03R H03V 121.4 . . ?
C038 C03S H03W 119.3 . . ?
C045 C03S C038 121.3(10) . . ?
C045 C03S H03W 119.3 . . ?
N01O C03T H03X 109.5 . . ?
N01O C03T H03Y 109.5 . . ?
N01O C03T H 109.5 . . ?
H03X C03T H03Y 109.5 . . ?
H03X C03T H 109.5 . . ?
H03Y C03T H 109.5 . . ?
C03J C03V C03R 119.8(8) . . ?
C03J C03V H03Z 120.1 . . ?
C03R C03V H03Z 120.1 . . ?
N03P C03W H5AA 109.5 . . ?
N03P C03W HA 109.5 . . ?
N03P C03W HB 109.5 . . ?
H5AA C03W HA 109.5 . . ?
H5AA C03W HB 109.5 . . ?
HA C03W HB 109.5 . . ?
C02R C03X H03 119.9 . . ?
C045 C03X C02R 120.2(11) . . ?
C045 C03X H03 119.9 . . ?
C034 C03Y H2AA 109.5 . . ?
C034 C03Y HC 109.5 . . ?
C034 C03Y HD 109.5 . . ?
H2AA C03Y HC 109.5 . . ?
H2AA C03Y HD 109.5 . . ?
HC C03Y HD 109.5 . . ?
N01W C03Z H4AA 109.5 . . ?
N01W C03Z HE 109.5 . . ?
N01W C03Z HF 109.5 . . ?
H4AA C03Z HE 109.5 . . ?
H4AA C03Z HF 109.5 . . ?
HE C03Z HF 109.5 . . ?
N037 C042 H04D 109.5 . . ?
N037 C042 H04E 109.5 . . ?
N037 C042 H04F 109.5 . . ?
H04D C042 H04E 109.5 . . ?
H04D C042 H04F 109.5 . . ?
H04E C042 H04F 109.5 . . ?
N037 C043 H04G 109.5 . . ?
N037 C043 H04H 109.5 . . ?
N037 C043 H04I 109.5 . . ?
H04G C043 H04H 109.5 . . ?
H04G C043 H04I 109.5 . . ?
H04H C043 H04I 109.5 . . ?
C03S C045 C03X 120.3(9) . . ?
C03S C045 H045 119.9 . . ?
C03X C045 H045 119.9 . . ?
N03P C046 H046 118.8 . . ?
O04D C046 N03P 122.3(17) . . ?
O04D C046 H046 118.8 . . ?
N01W C049 H04A 109.5 . . ?
N01W C049 H04B 109.5 . . ?
N01W C049 H04C 109.5 . . ?
H04A C049 H04B 109.5 . . ?
H04A C049 H04C 109.5 . . ?
H04B C049 H04C 109.5 . . ?
O036 C04B N037 122.6(12) . . ?
O036 C04B H04J 118.7 . . ?
N037 C04B H04J 118.7 . . ?
N03P C04C H04K 109.5 . . ?
N03P C04C H04L 109.5 . . ?
N03P C04C H04M 109.5 . . ?
H04K C04C H04L 109.5 . . ?
H04K C04C H04M 109.5 . . ?
H04L C04C H04M 109.5 . . ?
C11 N3 C14 116.2(16) . . ?
C11 N3 C15 123.4(17) . . ?
C15 N3 C14 120.1(16) . . ?
N3 C11 H11 117.9 . . ?
O4 C11 N3 124.3(19) . . ?
O4 C11 H11 117.9 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Ni01 O008 C01G C010 175.4(4) . . . . ?
Ni01 O008 C01G C02B -0.4(9) . . . . ?
Ni01 O00A C01E C01C -26.0(8) . . . . ?
Ni01 O00A C01E C026 156.8(4) . . . . ?
Ni01 N00N C013 C015 59.1(7) . . . . ?
Ni01 N00N C013 C018 -123.5(6) . . . . ?
Ni01 N00N C01F C01C 6.6(8) . . . . ?
Ni02 O009 C01K N00M 179.9(5) . . . . ?
Ni02 O009 C01K C025 0.1(7) . . . . ?
Ni02 O00A C01E C01C 92.7(6) . . . . ?
Ni02 O00A C01E C026 -84.5(6) . . . . ?
Ni02 O00B C01Y N00Z -113.9(6) . . . . ?
Ni02 O00B C01Y C033 66.3(9) . . . . ?
Ni02 O00C C02H C02R 1.0(10) . . . . ?
Ni02 O00C C02H C038 179.5(6) . . . . ?
Ni02 N019 C025 C01K -0.1(6) . . . . ?
Ni02 N019 C025 C01P -175.7(7) . . . . ?
Ni02 N019 C02I C02R 4.8(11) . . . . ?
Ni03 O008 C01G C010 -24.0(8) . . . . ?
Ni03 O008 C01G C02B 160.2(4) . . . . ?
Ni03 O00E C015 N00P 143.3(4) . . . . ?
Ni03 O00E C015 C013 -39.2(10) . . . . ?
Ni03 O00F C014 N00R 169.6(5) . . . . ?
Ni03 O00F C014 C012 -8.9(7) . . . . ?
Ni03 O00I C01V C030 170.2(5) . . . . ?
Ni03 O00I C01V C031 -7.6(11) . . . . ?
Ni03 N00O C012 C014 14.8(6) . . . . ?
Ni03 N00O C012 C01A -170.2(6) . . . . ?
Ni03 N00O C01I C010 4.0(9) . . . . ?
Ni04 O00I C01V C030 5.5(10) . . . . ?
Ni04 O00I C01V C031 -172.3(5) . . . . ?
Ni04 O00J C028 C01M -163.9(5) . . . . ?
Ni04 O00J C028 C02X 14.5(10) . . . . ?
Ni04 N00X C01T C02P -113.1(8) . . . . ?
Ni04 N00X C01T C02W 62.5(10) . . . . ?
Ni04 N00X C02T C030 -2.5(12) . . . . ?
Ni05 O00C C02H C02R 178.5(5) . . . . ?
Ni05 O00C C02H C038 -2.9(11) . . . . ?
Ni05 O00J C028 C01M -0.5(9) . . . . ?
Ni05 O00J C028 C02X 177.9(5) . . . . ?
Ni05 O00K C02W N017 120.6(7) . . . . ?
Ni05 O00K C02W C01T -63.5(11) . . . . ?
Ni05 N00Y C02A C01M 12.0(11) . . . . ?
Ni05 N00Y C033 C01Y -69.5(9) . . . . ?
Ni05 N00Y C033 C034 110.1(10) . . . . ?
O008 C01G C02B C01Z 177.1(5) . . . . ?
O009 C01K C025 N019 0.0(9) . . . . ?
O009 C01K C025 C01P 176.8(6) . . . . ?
O00A C01E C026 C02Z 176.3(6) . . . . ?
O00B C01Y C033 N00Y 1.9(13) . . . . ?
O00B C01Y C033 C034 -177.8(8) . . . . ?
O00C C02H C02R C02I -4.6(13) . . . . ?
O00C C02H C02R C03X 179.3(8) . . . . ?
O00C C02H C038 C03S -178.6(9) . . . . ?
O00I C01V C030 C02T -2.2(12) . . . . ?
O00I C01V C030 C035 179.5(7) . . . . ?
O00I C01V C031 C039 -178.8(8) . . . . ?
O00J C028 C02X C02Y -178.5(6) . . . . ?
N00M N00V C01P C025 3.8(7) . . . . ?
N00M N00V C01P C03C -176.3(6) . . . . ?
N00M C01K C025 N019 -179.8(5) . . . . ?
N00M C01K C025 C01P -3.1(7) . . . . ?
N00M C023 C02C C02U -178.2(6) . . . . ?
N00M C023 C02V C02F -179.4(6) . . . . ?
N00N C013 C015 O00E -1.2(10) . . . . ?
N00N C013 C015 N00P 176.5(5) . . . . ?
N00N C013 C018 N00W 179.5(5) . . . . ?
N00N C013 C018 C01R -2.0(11) . . . . ?
N00O C012 C014 O00F -3.4(9) . . . . ?
N00O C012 C014 N00R 177.8(5) . . . . ?
N00O C012 C01A N00Q -172.1(7) . . . . ?
N00O C012 C01A C020 6.9(12) . . . . ?
N00P N00W C018 C013 5.6(7) . . . . ?
N00P N00W C018 C01R -173.0(5) . . . . ?
N00P C016 C01N C03B -179.8(6) . . . . ?
N00P C016 C024 C01Q 179.7(6) . . . . ?
N00Q N00R C014 O00F 175.9(6) . . . . ?
N00Q N00R C014 C012 -5.3(7) . . . . ?
N00Q N00R C01B C02J -40.3(9) . . . . ?
N00Q N00R C01B C02L 141.1(7) . . . . ?
N00R N00Q C01A C012 -6.5(7) . . . . ?
N00R N00Q C01A C020 174.4(6) . . . . ?
N00R C01B C02J C03O -177.9(7) . . . . ?
N00R C01B C02L C03D 178.2(7) . . . . ?
N00V N00M C01K O009 -174.5(5) . . . . ?
N00V N00M C01K C025 5.3(6) . . . . ?
N00V N00M C023 C02C 42.4(8) . . . . ?
N00V N00M C023 C02V -138.0(6) . . . . ?
N00V C01P C025 N019 175.3(7) . . . . ?
N00V C01P C025 C01K -0.5(7) . . . . ?
N00W N00P C015 O00E -177.0(5) . . . . ?
N00W N00P C015 C013 4.9(6) . . . . ?
N00W N00P C016 C01N 20.4(8) . . . . ?
N00W N00P C016 C024 -158.6(5) . . . . ?
N00X C01T C02P N011 -178.8(7) . . . . ?
N00X C01T C02P C03M 5.3(14) . . . . ?
N00X C01T C02W O00K 5.8(15) . . . . ?
N00X C01T C02W N017 -177.7(7) . . . . ?
N00X C02T C030 C01V 0.7(14) . . . . ?
N00X C02T C030 C035 179.0(8) . . . . ?
N00Y C033 C034 N01O 174.1(9) . . . . ?
N00Y C033 C034 C03Y -8.7(19) . . . . ?
N00Z N01O C034 C033 7.5(12) . . . . ?
N00Z N01O C034 C03Y -170.0(10) . . . . ?
N00Z C01X C021 C03A -176.9(7) . . . . ?
N00Z C01X C03R C03V 178.0(9) . . . . ?
N00Z C01Y C033 N00Y -177.9(7) . . . . ?
N00Z C01Y C033 C034 2.3(9) . . . . ?
C010 C01G C02B C01Z 1.2(9) . . . . ?
C010 C01S C032 C01Z -2.8(11) . . . . ?
N011 N017 C02G C01U -94.5(10) . . . . ?
N011 N017 C02G C03N 82.9(9) . . . . ?
N011 N017 C02W O00K 174.3(7) . . . . ?
N011 N017 C02W C01T -2.6(9) . . . . ?
C012 N00O C01I C010 178.5(6) . . . . ?
C013 N00N C01F C01C -179.0(5) . . . . ?
C014 N00R C01B C02J 102.5(8) . . . . ?
C014 N00R C01B C02L -76.1(9) . . . . ?
C014 C012 C01A N00Q 3.2(7) . . . . ?
C014 C012 C01A C020 -177.8(6) . . . . ?
C015 N00P N00W C018 -6.5(6) . . . . ?
C015 N00P N00W C02N -138.2(5) . . . . ?
C015 N00P C016 C01N -135.0(6) . . . . ?
C015 N00P C016 C024 46.0(9) . . . . ?
C015 C013 C018 N00W -2.8(7) . . . . ?
C015 C013 C018 C01R 175.7(6) . . . . ?
C016 N00P N00W C018 -165.4(5) . . . . ?
C016 N00P N00W C02N 62.9(7) . . . . ?
C016 N00P C015 O00E -19.9(9) . . . . ?
C016 N00P C015 C013 162.0(5) . . . . ?
C016 C01N C03B C027 2.1(11) . . . . ?
N017 N011 C02P C01T -6.5(9) . . . . ?
N017 N011 C02P C03M 169.8(7) . . . . ?
N017 C02G C03N C029 -179.4(7) . . . . ?
C018 C013 C015 O00E -179.0(6) . . . . ?
C018 C013 C015 N00P -1.3(7) . . . . ?
N019 C02I C02R C02H 1.5(13) . . . . ?
N019 C02I C02R C03X 177.8(8) . . . . ?
C01A N00Q N00R C014 7.4(7) . . . . ?
C01A N00Q N00R C01B 155.5(6) . . . . ?
C01A C012 C014 O00F -179.8(6) . . . . ?
C01A C012 C014 N00R 1.4(7) . . . . ?
C01B N00R C014 O00F 29.7(10) . . . . ?
C01B N00R C014 C012 -151.5(6) . . . . ?
C01B C02J C03O C03E 0.4(12) . . . . ?
C01B C02L C03D C03E -0.9(12) . . . . ?
C01C C01E C026 C02Z -1.0(9) . . . . ?
C01C C022 C02D C02Z -3.4(10) . . . . ?
C01E C01C C01F N00N 6.8(10) . . . . ?
C01E C01C C022 C02D 1.0(10) . . . . ?
C01E C026 C02Z C02D -1.4(10) . . . . ?
C01F N00N C013 C015 -115.4(6) . . . . ?
C01F N00N C013 C018 62.0(8) . . . . ?
C01F C01C C01E O00A 3.3(9) . . . . ?
C01F C01C C01E C026 -179.5(5) . . . . ?
C01F C01C C022 C02D -178.3(6) . . . . ?
C01G C010 C01I N00O 5.9(10) . . . . ?
C01G C010 C01S C032 2.2(10) . . . . ?
C01I N00O C012 C014 -160.4(6) . . . . ?
C01I N00O C012 C01A 14.5(11) . . . . ?
C01I C010 C01G O008 4.8(10) . . . . ?
C01I C010 C01G C02B -179.4(6) . . . . ?
C01I C010 C01S C032 -179.5(6) . . . . ?
C01K N00M N00V C01P -5.8(7) . . . . ?
C01K N00M N00V C03I -148.2(6) . . . . ?
C01K N00M C023 C02C -114.6(7) . . . . ?
C01K N00M C023 C02V 65.0(9) . . . . ?
C01L C01M C028 O00J 176.3(6) . . . . ?
C01L C01M C028 C02X -2.2(11) . . . . ?
C01L C01M C02A N00Y 177.1(8) . . . . ?
C01M C01L C03F C02Y -1.7(13) . . . . ?
C01M C028 C02X C02Y 0.0(11) . . . . ?
C01N C016 C024 C01Q 0.7(9) . . . . ?
N01O N00Z C01X C021 -144.2(8) . . . . ?
N01O N00Z C01X C03R 39.6(11) . . . . ?
N01O N00Z C01Y O00B -177.7(7) . . . . ?
N01O N00Z C01Y C033 2.2(9) . . . . ?
C01Q C027 C03B C01N -3.3(12) . . . . ?
C01S C010 C01G O008 -177.1(6) . . . . ?
C01S C010 C01G C02B -1.3(9) . . . . ?
C01S C010 C01I N00O -172.3(6) . . . . ?
C01T N00X C02T C030 -174.8(8) . . . . ?
C01U C02E C02O C029 -0.6(12) . . . . ?
C01U C02G C03N C029 -2.1(12) . . . . ?
C01V C030 C035 C03H 0.5(14) . . . . ?
C01V C031 C039 C03H -1.8(14) . . . . ?
C01X N00Z N01O C034 -160.1(8) . . . . ?
C01X N00Z N01O C03T 65.3(10) . . . . ?
C01X N00Z C01Y O00B -25.8(12) . . . . ?
C01X N00Z C01Y C033 154.0(7) . . . . ?
C01X C021 C03A C03J -2.7(13) . . . . ?
C01X C03R C03V C03J 0.9(17) . . . . ?
C01Y N00Z N01O C034 -5.9(10) . . . . ?
C01Y N00Z N01O C03T -140.6(7) . . . . ?
C01Y N00Z C01X C021 66.4(11) . . . . ?
C01Y N00Z C01X C03R -109.9(9) . . . . ?
C01Y C033 C034 N01O -6.2(12) . . . . ?
C01Y C033 C034 C03Y 171.0(12) . . . . ?
C021 C01X C03R C03V 1.8(14) . . . . ?
C021 C03A C03J C03V 5.5(15) . . . . ?
C022 C01C C01E O00A -175.9(5) . . . . ?
C022 C01C C01E C026 1.3(9) . . . . ?
C022 C01C C01F N00N -174.0(5) . . . . ?
C022 C02D C02Z C026 3.6(10) . . . . ?
C023 N00M N00V C01P -167.2(6) . . . . ?
C023 N00M N00V C03I 50.4(8) . . . . ?
C023 N00M C01K O009 -15.3(10) . . . . ?
C023 N00M C01K C025 164.6(6) . . . . ?
C023 C02C C02U C02M -3.0(11) . . . . ?
C024 C016 C01N C03B -0.8(10) . . . . ?
C024 C01Q C027 C03B 3.0(11) . . . . ?
C025 N019 C02I C02R 179.5(7) . . . . ?
C027 C01Q C024 C016 -1.7(10) . . . . ?
C028 C01M C02A N00Y -1.7(13) . . . . ?
C028 C02X C02Y C03F 1.5(12) . . . . ?
C02A N00Y C033 C01Y 120.0(8) . . . . ?
C02A N00Y C033 C034 -60.3(13) . . . . ?
C02A C01M C028 O00J -5.0(12) . . . . ?
C02A C01M C028 C02X 176.6(7) . . . . ?
C02B C01Z C032 C01S 2.7(11) . . . . ?
C02C C023 C02V C02F 0.2(10) . . . . ?
C02E C01U C02G N017 -179.6(6) . . . . ?
C02E C01U C02G C03N 3.2(11) . . . . ?
C02F C02M C02U C02C 1.4(12) . . . . ?
C02G N017 C02W O00K 16.9(12) . . . . ?
C02G N017 C02W C01T -160.0(7) . . . . ?
C02G C01U C02E C02O -1.8(11) . . . . ?
C02H C02R C03X C045 -0.5(16) . . . . ?
C02H C038 C03S C045 -1.2(19) . . . . ?
C02I N019 C025 C01K -175.6(6) . . . . ?
C02I N019 C025 C01P 8.8(12) . . . . ?
C02I C02R C03X C045 -177.1(11) . . . . ?
C02J C01B C02L C03D -0.3(12) . . . . ?
C02L C01B C02J C03O 0.6(11) . . . . ?
C02L C03D C03E C03O 1.9(13) . . . . ?
C02M C02F C02V C023 -1.8(11) . . . . ?
C02N N00W C018 C013 135.5(6) . . . . ?
C02N N00W C018 C01R -43.2(8) . . . . ?
C02O C029 C03N C02G -0.4(12) . . . . ?
C02P N011 N017 C02G 164.3(7) . . . . ?
C02P N011 N017 C02W 5.6(9) . . . . ?
C02P C01T C02W O00K -177.9(8) . . . . ?
C02P C01T C02W N017 -1.4(9) . . . . ?
C02Q N00Q N00R C014 155.5(6) . . . . ?
C02Q N00Q N00R C01B -56.5(8) . . . . ?
C02Q N00Q C01A C012 -151.0(6) . . . . ?
C02Q N00Q C01A C020 30.0(9) . . . . ?
C02R C02H C038 C03S 0.0(14) . . . . ?
C02R C03X C045 C03S -1(2) . . . . ?
C02T N00X C01T C02P 59.5(12) . . . . ?
C02T N00X C01T C02W -124.8(8) . . . . ?
C02T C030 C035 C03H -178.0(9) . . . . ?
C02V C023 C02C C02U 2.1(10) . . . . ?
C02V C02F C02M C02U 1.0(12) . . . . ?
C02W N017 C02G C01U 60.8(10) . . . . ?
C02W N017 C02G C03N -121.8(9) . . . . ?
C02W C01T C02P N011 5.0(10) . . . . ?
C02W C01T C02P C03M -170.8(8) . . . . ?
C02X C02Y C03F C01L -0.6(13) . . . . ?
C030 C01V C031 C039 3.3(12) . . . . ?
C030 C035 C03H C039 1.1(15) . . . . ?
C031 C01V C030 C02T 175.7(8) . . . . ?
C031 C01V C030 C035 -2.6(11) . . . . ?
C031 C039 C03H C035 -0.5(14) . . . . ?
C032 C01Z C02B C01G -1.9(10) . . . . ?
C033 N00Y C02A C01M -177.6(7) . . . . ?
C038 C02H C02R C02I 176.9(8) . . . . ?
C038 C02H C02R C03X 0.8(13) . . . . ?
C038 C03S C045 C03X 1(2) . . . . ?
C03A C03J C03V C03R -4.4(17) . . . . ?
C03C C01P C025 N019 -4.6(13) . . . . ?
C03C C01P C025 C01K 179.6(7) . . . . ?
C03D C03E C03O C02J -1.7(13) . . . . ?
C03F C01L C01M C028 3.1(12) . . . . ?
C03F C01L C01M C02A -175.8(8) . . . . ?
C03I N00V C01P C025 142.0(6) . . . . ?
C03I N00V C01P C03C -38.1(10) . . . . ?
C03K N011 N017 C02G -50.2(10) . . . . ?
C03K N011 N017 C02W 151.1(7) . . . . ?
C03K N011 C02P C01T -148.3(8) . . . . ?
C03K N011 C02P C03M 27.9(11) . . . . ?
C03N C029 C02O C02E 1.7(12) . . . . ?
C03R C01X C021 C03A -0.9(13) . . . . ?
C03T N01O C034 C033 138.5(10) . . . . ?
C03T N01O C034 C03Y -39.0(16) . . . . ?
C03W N03P C046 O04D -178(2) . . . . ?
C03Z N01W C03L O00U 2.6(14) . . . . ?
C042 N037 C04B O036 2.1(17) . . . . ?
C043 N037 C04B O036 -178.3(11) . . . . ?
C049 N01W C03L O00U -177.8(9) . . . . ?
C04C N03P C046 O04D -11(3) . . . . ?
C14 N3 C11 O4 4(3) . . . . ?
C15 N3 C11 O4 -169.6(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.226 0.250 -0.235 1558.6 114.3 ?
2 0.226 0.750 -0.640 1558.6 113.8 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ss18a
_database_code_depnum_ccdc_archive 'CCDC 1588918'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_audit_creation_date             2015-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C82 H82 N12 Ni4 O12, 2(Cl O4), H2 O, 2(C2 H3 N)'
_chemical_formula_sum            'C86 H90 Cl2 N14 Ni4 O21'
_chemical_formula_weight         1961.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ni4C80H90O20N10Cl2
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'
Cl Cl 0.3639 0.7018 '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'
Ni Ni -3.0029 0.5091 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8923(4)
_cell_length_b                   17.0968(7)
_cell_length_c                   17.3958(6)
_cell_angle_alpha                87.743(3)
_cell_angle_beta                 85.594(2)
_cell_angle_gamma                79.606(3)
_cell_volume                     4342.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10158
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.0670
_cell_measurement_theta_min      4.2520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.216
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2036
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27717
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.257
_diffrn_reflns_theta_min         4.603
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.3763  -57.0000  -60.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega    9.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.3763  -19.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.3763  -99.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega   80.00  134.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -93.0000   -2.2913 54

#__ type_ start__ end____ width___ exp.time_
  5 omega   89.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -93.0000   60.3315 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   80.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -93.0000  126.5741 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   47.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -93.0000   -2.2913 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   42.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   43.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega   46.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
 12 omega   48.00   74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   97.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -91.0000 -116.9276 27

#__ type_ start__ end____ width___ exp.time_
 14 omega   77.00  169.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   15.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
 15 omega   76.00  171.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   15.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 16 omega   59.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.3763   77.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 17 omega   25.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.3763   38.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 19 omega   41.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   45.00   74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -91.0000 -116.9276 29

#__ type_ start__ end____ width___ exp.time_
 21 omega   46.00  126.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -92.0000  -76.0000 80

#__ type_ start__ end____ width___ exp.time_
 22 omega   40.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   38.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
 24 omega   43.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 25 omega   37.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
 26 omega   37.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
 27 omega   38.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 28 omega   43.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
 29 omega   43.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -93.0000  126.5741 27

#__ type_ start__ end____ width___ exp.time_
 30 omega   44.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -93.0000  166.3509 76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0309233000
_diffrn_orient_matrix_UB_12      -0.0402494000
_diffrn_orient_matrix_UB_13      0.0766946000
_diffrn_orient_matrix_UB_21      -0.0156439000
_diffrn_orient_matrix_UB_22      -0.0804668000
_diffrn_orient_matrix_UB_23      -0.0281701000
_diffrn_orient_matrix_UB_31      0.0995800000
_diffrn_orient_matrix_UB_32      -0.0174187000
_diffrn_orient_matrix_UB_33      -0.0349149000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13025
_reflns_number_total             15772
_reflns_odcompleteness_completeness 95.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1163
_refine_ls_number_reflns         15772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0680P)²+1.1620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1419
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O00W(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C010(H010), C011(H011), C01D(H01D), C01E(H01E), C01F(H01F), C01J(H01J),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C024(H024), C025(H025),
 C028(H028), C02A(H02D), C02C(H02E), C02D(H02F), C02E(H02G), C02F(H02H),
 C02G(H02I), C02H(H02J), C02I(H02K), C02J(H02L), C02K(H02M), C02L(H02N),
 C02N(H02O), C02O(H02P), C02Q(H02T), C02S(H02X), C02T(H02Y), C02U(H02Z),
 C030(H030), C031(H031), C035(H035), C036(H036)
2.c Idealised Me refined as rotating group:
 C01I(H01A,H01B,H01C), C021(H02A,H02B,H02C), C02P(H02Q,H02R,H02S), C02R(H02U,
 H02V,H02W), C02V(H02,H,HA), C02W(H0AA,HB,HC), C02X(H1AA,HD,HE), C033(H03A,H03B,
 H03C), C034(H03D,H03E,H03F), C037(H03G,H03H,H03I), C038(H03J,H03K,H03L),
 C039(H03M,H03N,H03O), C03B(H03V,H03W,H03X), C03F(H03Y,HF,HG), C03G(H03P,H03Q,
 H03R), C03H(H03S,H03T,H03U)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.34725(3) 0.19740(3) 0.20328(2) 0.01649(11) Uani 1 1 d . . . . .
Ni02 Ni 0.17952(3) 0.33727(3) 0.25170(3) 0.01599(11) Uani 1 1 d . . . . .
Ni03 Ni 0.34190(3) 0.26157(3) 0.35931(2) 0.01573(11) Uani 1 1 d . . . . .
Ni04 Ni 0.17305(3) 0.17834(3) 0.32026(2) 0.01539(11) Uani 1 1 d . . . . .
Cl05 Cl -0.06673(7) 0.72611(6) 0.20915(5) 0.0442(2) Uani 1 1 d . . . . .
Cl06 Cl 0.54822(7) 0.28693(6) 0.73881(7) 0.0496(2) Uani 1 1 d . . . . .
O007 O 0.19599(12) 0.28767(11) 0.36099(10) 0.0163(4) Uani 1 1 d . . . . .
O008 O 0.31970(12) 0.15547(11) 0.31688(10) 0.0155(4) Uani 1 1 d . . . . .
O009 O 0.19967(12) 0.22063(11) 0.21022(10) 0.0156(4) Uani 1 1 d . . . . .
O00A O 0.32672(12) 0.30999(11) 0.24654(10) 0.0175(4) Uani 1 1 d . . . . .
O00B O 0.04385(13) 0.34447(12) 0.26644(12) 0.0220(4) Uani 1 1 d . . . . .
O00C O 0.03862(13) 0.22470(12) 0.32319(12) 0.0219(4) Uani 1 1 d . . . . .
O00D O 0.47708(13) 0.22835(13) 0.33886(11) 0.0228(4) Uani 1 1 d . . . . .
O00E O 0.48135(13) 0.17494(13) 0.22215(11) 0.0226(4) Uani 1 1 d . . . . .
O00F O 0.15829(14) 0.11497(11) 0.42472(11) 0.0206(4) Uani 1 1 d . . . . .
O00G O 0.35036(14) 0.36335(12) 0.41904(11) 0.0212(4) Uani 1 1 d . . . . .
O00H O 0.17540(14) 0.39927(12) 0.14756(11) 0.0220(4) Uani 1 1 d . . . . .
O00I O 0.35399(14) 0.09306(12) 0.14234(11) 0.0236(4) Uani 1 1 d . . . . .
N00J N 0.34646(15) 0.20862(14) 0.46732(13) 0.0184(5) Uani 1 1 d . . . . .
N00K N 0.16769(15) 0.44846(14) 0.29650(13) 0.0188(5) Uani 1 1 d . . . . .
N00L N 0.16381(15) 0.07161(14) 0.27474(13) 0.0180(4) Uani 1 1 d . . . . .
N00M N 0.33525(17) 0.39556(15) 0.54991(13) 0.0232(5) Uani 1 1 d . . . . .
N00N N 0.16654(18) -0.01952(14) 0.45919(14) 0.0228(5) Uani 1 1 d . . . . .
N00O N 0.36163(16) 0.24687(15) 0.09457(13) 0.0200(5) Uani 1 1 d . . . . .
N00P N 0.16654(19) -0.08844(15) 0.41716(15) 0.0263(5) Uani 1 1 d . . . . .
N00Q N 0.17846(18) 0.53088(15) 0.10839(15) 0.0248(5) Uani 1 1 d . . . . .
N00R N 0.33294(18) 0.35005(16) 0.61876(14) 0.0255(5) Uani 1 1 d . . . . .
N00S N 0.34512(18) 0.06585(17) 0.01242(14) 0.0276(6) Uani 1 1 d . . . . .
N00T N 0.17261(19) 0.60136(15) 0.14841(16) 0.0287(6) Uani 1 1 d . . . . .
N00U N 0.34999(19) 0.11060(18) -0.05660(14) 0.0301(6) Uani 1 1 d . . . . .
C00V C 0.34114(18) 0.26807(17) 0.52148(15) 0.0196(5) Uani 1 1 d . . . . .
O00W O 0.0477(2) 0.9035(2) 0.1350(2) 0.0588(8) Uani 1 1 d . . . . .
H00A H 0.0360 0.8581 0.1497 0.088 Uiso 1 1 d G . . . .
H00B H -0.0019 0.9350 0.1271 0.088 Uiso 1 1 d G . . . .
O00X O -0.0045(2) 0.7382(2) 0.14511(17) 0.0595(8) Uani 1 1 d . . . . .
C00Y C 0.00378(19) 0.29465(17) 0.30467(16) 0.0198(5) Uani 1 1 d . . . . .
C00Z C 0.51677(19) 0.18692(17) 0.28346(16) 0.0206(6) Uani 1 1 d . . . . .
C010 C 0.0802(2) -0.06588(19) 0.57124(18) 0.0270(6) Uani 1 1 d . . . . .
H010 H 0.0585 -0.1020 0.5402 0.032 Uiso 1 1 calc R . . . .
C011 C 0.36277(19) 0.13450(17) 0.48294(16) 0.0205(5) Uani 1 1 d . . . . .
H011 H 0.3679 0.1185 0.5356 0.025 Uiso 1 1 calc R . . . .
C012 C 0.35881(17) 0.08417(16) 0.34765(16) 0.0174(5) Uani 1 1 d . . . . .
C013 C 0.15906(17) 0.19774(17) 0.14877(15) 0.0176(5) Uani 1 1 d . . . . .
C014 C 0.35571(19) 0.19034(18) 0.04033(16) 0.0224(6) Uani 1 1 d . . . . .
C015 C 0.17141(19) 0.50348(17) 0.23566(16) 0.0205(5) Uani 1 1 d . . . . .
C016 C 0.13756(19) -0.01563(17) 0.53884(16) 0.0212(5) Uani 1 1 d . . . . .
C017 C 0.15256(17) 0.32565(17) 0.42432(15) 0.0175(5) Uani 1 1 d . . . . .
C018 C 0.16493(18) 0.04345(16) 0.40867(16) 0.0189(5) Uani 1 1 d . . . . .
C019 C 0.16713(19) 0.01324(17) 0.33325(16) 0.0203(5) Uani 1 1 d . . . . .
C01A C 0.37416(19) 0.07205(17) 0.42660(16) 0.0199(5) Uani 1 1 d . . . . .
C01B C 0.13564(19) 0.12176(18) 0.14553(16) 0.0210(6) Uani 1 1 d . . . . .
O01C O -0.0461(3) 0.6474(2) 0.2408(2) 0.0715(10) Uani 1 1 d . . . . .
C01D C 0.14231(19) 0.06126(17) 0.20596(16) 0.0218(6) Uani 1 1 d . . . . .
H01D H 0.1301 0.0105 0.1944 0.026 Uiso 1 1 calc R . . . .
C01E C 0.1015(2) 0.44319(18) 0.50180(16) 0.0238(6) Uani 1 1 d . . . . .
H01E H 0.0931 0.4992 0.5065 0.029 Uiso 1 1 calc R . . . .
C01F C 0.1283(2) 0.28003(18) 0.48852(16) 0.0235(6) Uani 1 1 d . . . . .
H01F H 0.1364 0.2239 0.4848 0.028 Uiso 1 1 calc R . . . .
C01G C 0.13528(18) 0.40932(17) 0.42982(15) 0.0191(5) Uani 1 1 d . . . . .
C01H C 0.3902(2) 0.37427(18) 0.13262(17) 0.0237(6) Uani 1 1 d . . . . .
C01I C 0.2822(2) 0.3887(2) 0.68707(17) 0.0317(7) Uani 1 1 d . . . . .
H01A H 0.2929 0.4436 0.6886 0.048 Uiso 1 1 calc GR . . . .
H01B H 0.3034 0.3594 0.7337 0.048 Uiso 1 1 calc GR . . . .
H01C H 0.2167 0.3890 0.6844 0.048 Uiso 1 1 calc GR . . . .
C01J C 0.14656(19) 0.46625(17) 0.36712(16) 0.0219(6) Uani 1 1 d . . . . .
H01J H 0.1376 0.5209 0.3795 0.026 Uiso 1 1 calc R . . . .
C01K C 0.36763(18) 0.36909(17) 0.21299(16) 0.0196(5) Uani 1 1 d . . . . .
C01L C 0.35085(19) 0.11396(18) 0.07214(16) 0.0220(6) Uani 1 1 d . . . . .
C01M C 0.3610(2) -0.0185(2) 0.01438(17) 0.0267(6) Uani 1 1 d . . . . .
C01N C 0.3327(2) 0.27335(18) 0.60061(16) 0.0234(6) Uani 1 1 d . . . . .
C01O C 0.1717(2) -0.06714(18) 0.34016(17) 0.0254(6) Uani 1 1 d . . . . .
C01P C 0.1453(2) 0.24950(18) 0.08547(16) 0.0226(6) Uani 1 1 d . . . . .
H01P H 0.1593 0.3014 0.0875 0.027 Uiso 1 1 calc R . . . .
C01Q C 0.4209(2) 0.4428(2) 0.10140(19) 0.0324(7) Uani 1 1 d . . . . .
H01Q H 0.4353 0.4466 0.0474 0.039 Uiso 1 1 calc R . . . .
C01R C 0.3831(2) 0.31469(19) 0.07750(16) 0.0260(6) Uani 1 1 d . . . . .
H01R H 0.3954 0.3271 0.0245 0.031 Uiso 1 1 calc R . . . .
C01S C 0.3823(2) 0.01819(18) 0.29976(17) 0.0242(6) Uani 1 1 d . . . . .
H01S H 0.3754 0.0254 0.2460 0.029 Uiso 1 1 calc R . . . .
C01T C 0.3816(2) 0.43068(18) 0.25878(17) 0.0247(6) Uani 1 1 d . . . . .
H01T H 0.3701 0.4268 0.3131 0.030 Uiso 1 1 calc R . . . .
C01U C 0.0805(2) 0.39699(19) 0.56505(17) 0.0271(6) Uani 1 1 d . . . . .
H01U H 0.0582 0.4208 0.6128 0.033 Uiso 1 1 calc R . . . .
C01V C 0.17598(19) 0.47036(17) 0.16153(16) 0.0208(5) Uani 1 1 d . . . . .
C01W C 0.34251(18) 0.34461(17) 0.48957(16) 0.0203(5) Uani 1 1 d . . . . .
C01X C 0.4259(2) -0.06985(18) 0.40694(19) 0.0293(6) Uani 1 1 d . . . . .
H01X H 0.4468 -0.1218 0.4273 0.035 Uiso 1 1 calc R . . . .
C01Y C 0.1672(2) 0.03921(19) 0.58265(17) 0.0273(6) Uani 1 1 d . . . . .
H01Y H 0.2067 0.0728 0.5597 0.033 Uiso 1 1 calc R . . . .
C01Z C 0.4051(2) -0.00498(18) 0.45460(18) 0.0258(6) Uani 1 1 d . . . . .
H01Z H 0.4122 -0.0133 0.5083 0.031 Uiso 1 1 calc R . . . .
C020 C 0.0552(2) -0.0622(2) 0.6498(2) 0.0345(7) Uani 1 1 d . . . . .
H020 H 0.0182 -0.0977 0.6732 0.041 Uiso 1 1 calc R . . . .
C021 C 0.2207(2) -0.16258(19) 0.44646(19) 0.0321(7) Uani 1 1 d . . . . .
H02A H 0.2846 -0.1666 0.4263 0.048 Uiso 1 1 calc GR . . . .
H02B H 0.1962 -0.2081 0.4297 0.048 Uiso 1 1 calc GR . . . .
H02C H 0.2174 -0.1625 0.5029 0.048 Uiso 1 1 calc GR . . . .
C022 C 0.3523(2) 0.1874(2) -0.03817(17) 0.0292(7) Uani 1 1 d . . . . .
C023 C 0.35860(19) 0.47261(18) 0.54631(17) 0.0237(6) Uani 1 1 d . . . . .
C024 C 0.0924(2) 0.31536(19) 0.55799(16) 0.0261(6) Uani 1 1 d . . . . .
H024 H 0.0760 0.2831 0.6007 0.031 Uiso 1 1 calc R . . . .
C025 C 0.1112(2) 0.2265(2) 0.01874(17) 0.0274(6) Uani 1 1 d . . . . .
H025 H 0.1022 0.2628 -0.0239 0.033 Uiso 1 1 calc R . . . .
O026 O 0.4795(3) 0.3548(2) 0.7527(3) 0.0839(13) Uani 1 1 d . . . . .
C027 C 0.1490(2) 0.53012(19) 0.03189(17) 0.0260(6) Uani 1 1 d . . . . .
C028 C 0.4154(2) -0.05689(19) 0.32916(19) 0.0295(7) Uani 1 1 d . . . . .
H028 H 0.4312 -0.1002 0.2952 0.035 Uiso 1 1 calc R . . . .
C029 C 0.1722(2) 0.58328(18) 0.22515(18) 0.0261(6) Uani 1 1 d . . . . .
C02A C 0.4084(3) 0.6208(2) 0.5331(2) 0.0397(8) Uani 1 1 d . . . . .
H02D H 0.4250 0.6720 0.5287 0.048 Uiso 1 1 calc R . . . .
C02B C 0.61609(19) 0.1446(2) 0.29147(17) 0.0278(7) Uani 1 1 d . . . . .
C02C C 0.4264(2) -0.1434(2) -0.0419(2) 0.0368(8) Uani 1 1 d . . . . .
H02E H 0.4595 -0.1729 -0.0834 0.044 Uiso 1 1 calc R . . . .
C02D C 0.0905(2) 0.1514(2) 0.01464(18) 0.0329(7) Uani 1 1 d . . . . .
H02F H 0.0679 0.1356 -0.0309 0.039 Uiso 1 1 calc R . . . .
C02E C 0.4187(2) 0.4926(2) 0.59685(18) 0.0306(7) Uani 1 1 d . . . . .
H02G H 0.4429 0.4557 0.6355 0.037 Uiso 1 1 calc R . . . .
C02F C 0.3492(2) 0.5997(2) 0.4819(2) 0.0350(7) Uani 1 1 d . . . . .
H02H H 0.3270 0.6359 0.4419 0.042 Uiso 1 1 calc R . . . .
C02G C 0.0840(2) -0.0071(2) 0.69446(19) 0.0366(8) Uani 1 1 d . . . . .
H02I H 0.0665 -0.0048 0.7481 0.044 Uiso 1 1 calc R . . . .
C02H C 0.4121(2) 0.4974(2) 0.2261(2) 0.0324(7) Uani 1 1 d . . . . .
H02J H 0.4204 0.5387 0.2585 0.039 Uiso 1 1 calc R . . . .
C02I C 0.1028(2) 0.0996(2) 0.07684(18) 0.0291(7) Uani 1 1 d . . . . .
H02K H 0.0889 0.0478 0.0737 0.035 Uiso 1 1 calc R . . . .
C02J C 0.4144(2) -0.0619(2) -0.04497(18) 0.0323(7) Uani 1 1 d . . . . .
H02L H 0.4420 -0.0351 -0.0868 0.039 Uiso 1 1 calc R . . . .
C02K C 0.4306(2) 0.5049(2) 0.1469(2) 0.0351(7) Uani 1 1 d . . . . .
H02M H 0.4496 0.5515 0.1246 0.042 Uiso 1 1 calc R . . . .
C02L C 0.3233(2) 0.52590(19) 0.48978(19) 0.0291(6) Uani 1 1 d . . . . .
H02N H 0.2814 0.5119 0.4565 0.035 Uiso 1 1 calc R . . . .
O02M O 0.5130(3) 0.2196(2) 0.7657(3) 0.1041(18) Uani 1 1 d . . . . .
C02N C 0.4424(2) 0.5680(2) 0.5893(2) 0.0379(8) Uani 1 1 d . . . . .
H02O H 0.4827 0.5828 0.6237 0.045 Uiso 1 1 calc R . . . .
C02O C 0.1867(2) 0.4657(2) -0.01266(19) 0.0340(7) Uani 1 1 d . . . . .
H02P H 0.2354 0.4270 0.0049 0.041 Uiso 1 1 calc R . . . .
C02P C 0.2115(3) 0.6667(2) 0.1102(2) 0.0375(8) Uani 1 1 d . . . . .
H02Q H 0.2744 0.6636 0.1245 0.056 Uiso 1 1 calc GR . . . .
H02R H 0.1747 0.7176 0.1264 0.056 Uiso 1 1 calc GR . . . .
H02S H 0.2113 0.6627 0.0542 0.056 Uiso 1 1 calc GR . . . .
C02Q C 0.3246(2) -0.0581(2) 0.07653(19) 0.0353(8) Uani 1 1 d . . . . .
H02T H 0.2884 -0.0287 0.1167 0.042 Uiso 1 1 calc R . . . .
C02R C 0.1776(3) 0.6451(2) 0.2821(2) 0.0413(9) Uani 1 1 d . . . . .
H02U H 0.2192 0.6800 0.2605 0.062 Uiso 1 1 calc GR . . . .
H02V H 0.2004 0.6192 0.3297 0.062 Uiso 1 1 calc GR . . . .
H02W H 0.1165 0.6767 0.2932 0.062 Uiso 1 1 calc GR . . . .
C02S C 0.0794(2) 0.5882(2) 0.0068(2) 0.0350(7) Uani 1 1 d . . . . .
H02X H 0.0538 0.6321 0.0383 0.042 Uiso 1 1 calc R . . . .
C02T C 0.1386(2) 0.0448(2) 0.66051(19) 0.0341(7) Uani 1 1 d . . . . .
H02Y H 0.1563 0.0839 0.6906 0.041 Uiso 1 1 calc R . . . .
C02U C 0.3909(3) -0.1834(2) 0.0207(2) 0.0433(9) Uani 1 1 d . . . . .
H02Z H 0.4008 -0.2399 0.0230 0.052 Uiso 1 1 calc R . . . .
C02V C 0.6518(2) 0.1651(2) 0.3667(2) 0.0392(9) Uani 1 1 d . . . . .
H02 H 0.6528 0.2222 0.3668 0.059 Uiso 1 1 calc GR . . . .
H H 0.7139 0.1352 0.3712 0.059 Uiso 1 1 calc GR . . . .
HA H 0.6117 0.1509 0.4103 0.059 Uiso 1 1 calc GR . . . .
C02W C 0.3205(3) 0.2121(2) 0.66237(18) 0.0361(8) Uani 1 1 d . . . . .
H0AA H 0.3750 0.2008 0.6919 0.054 Uiso 1 1 calc GR . . . .
HB H 0.3116 0.1632 0.6388 0.054 Uiso 1 1 calc GR . . . .
HC H 0.2668 0.2320 0.6969 0.054 Uiso 1 1 calc GR . . . .
C02X C 0.1847(3) -0.1299(2) 0.2813(2) 0.0433(9) Uani 1 1 d . . . . .
H1AA H 0.2412 -0.1678 0.2893 0.065 Uiso 1 1 calc GR . . . .
HD H 0.1889 -0.1053 0.2296 0.065 Uiso 1 1 calc GR . . . .
HE H 0.1326 -0.1580 0.2863 0.065 Uiso 1 1 calc GR . . . .
C02Y C -0.0974(2) 0.3218(2) 0.3295(2) 0.0358(8) Uani 1 1 d . . . . .
N02Z N -0.1119(3) 1.0278(3) 0.0952(3) 0.0693(12) Uani 1 1 d . . . . .
C030 C 0.0837(3) 0.5154(3) -0.1101(2) 0.0442(9) Uani 1 1 d . . . . .
H030 H 0.0609 0.5102 -0.1589 0.053 Uiso 1 1 calc R . . . .
C031 C 0.0474(3) 0.5811(3) -0.0654(2) 0.0429(9) Uani 1 1 d . . . . .
H031 H 0.0009 0.6212 -0.0842 0.052 Uiso 1 1 calc R . . . .
C032 C -0.1319(3) 1.0910(3) 0.0735(2) 0.0500(10) Uani 1 1 d . . . . .
C033 C -0.1246(3) 0.4120(2) 0.3261(3) 0.0473(10) Uani 1 1 d . . . . .
H03A H -0.0869 0.4354 0.3594 0.071 Uiso 1 1 calc GR . . . .
H03B H -0.1892 0.4272 0.3438 0.071 Uiso 1 1 calc GR . . . .
H03C H -0.1151 0.4315 0.2728 0.071 Uiso 1 1 calc GR . . . .
C034 C 0.2969(3) 0.0917(2) -0.11959(19) 0.0410(9) Uani 1 1 d . . . . .
H03D H 0.2862 0.0369 -0.1126 0.062 Uiso 1 1 calc GR . . . .
H03E H 0.3311 0.0975 -0.1692 0.062 Uiso 1 1 calc GR . . . .
H03F H 0.2380 0.1282 -0.1187 0.062 Uiso 1 1 calc GR . . . .
C035 C 0.3403(3) -0.1396(2) 0.0807(2) 0.0434(9) Uani 1 1 d . . . . .
H035 H 0.3168 -0.1665 0.1244 0.052 Uiso 1 1 calc R . . . .
C036 C 0.1524(3) 0.4583(2) -0.0837(2) 0.0429(9) Uani 1 1 d . . . . .
H036 H 0.1766 0.4134 -0.1142 0.051 Uiso 1 1 calc R . . . .
C037 C 0.6769(3) 0.1680(3) 0.2229(2) 0.0573(13) Uani 1 1 d . . . . .
H03G H 0.6567 0.1503 0.1752 0.086 Uiso 1 1 calc GR . . . .
H03H H 0.7405 0.1427 0.2290 0.086 Uiso 1 1 calc GR . . . .
H03I H 0.6724 0.2259 0.2205 0.086 Uiso 1 1 calc GR . . . .
C038 C 0.6162(3) 0.0548(3) 0.2915(3) 0.0552(12) Uani 1 1 d . . . . .
H03J H 0.5755 0.0403 0.3346 0.083 Uiso 1 1 calc GR . . . .
H03K H 0.6784 0.0257 0.2970 0.083 Uiso 1 1 calc GR . . . .
H03L H 0.5946 0.0410 0.2428 0.083 Uiso 1 1 calc GR . . . .
C039 C 0.3477(3) 0.2523(3) -0.0986(2) 0.0470(10) Uani 1 1 d . . . . .
H03M H 0.4072 0.2482 -0.1279 0.070 Uiso 1 1 calc GR . . . .
H03N H 0.3323 0.3040 -0.0739 0.070 Uiso 1 1 calc GR . . . .
H03O H 0.3006 0.2472 -0.1335 0.070 Uiso 1 1 calc GR . . . .
O03A O -0.1572(3) 0.7375(4) 0.1834(3) 0.132(2) Uani 1 1 d . . . . .
C03B C -0.1556(4) 1.1725(3) 0.0452(3) 0.0709(14) Uani 1 1 d . . . . .
H03V H -0.1399 1.1749 -0.0105 0.106 Uiso 1 1 calc GR . . . .
H03W H -0.1216 1.2063 0.0713 0.106 Uiso 1 1 calc GR . . . .
H03X H -0.2215 1.1912 0.0555 0.106 Uiso 1 1 calc GR . . . .
O03C O 0.6240(4) 0.2915(3) 0.7785(5) 0.169(3) Uani 1 1 d . . . . .
C03D C 0.3376(4) 0.6030(4) -0.1169(4) 0.0804(17) Uani 1 1 d . . . . .
N03E N 0.3368(5) 0.6394(4) -0.0641(4) 0.127(3) Uani 1 1 d . . . . .
C03F C 0.3390(4) 0.5550(5) -0.1834(4) 0.097(2) Uani 1 1 d . . . . .
H03Y H 0.3774 0.5741 -0.2257 0.145 Uiso 1 1 calc GR . . . .
HF H 0.2765 0.5590 -0.1992 0.145 Uiso 1 1 calc GR . . . .
HG H 0.3639 0.4995 -0.1703 0.145 Uiso 1 1 calc GR . . . .
C03G C -0.1518(3) 0.2864(4) 0.2738(5) 0.115(3) Uani 1 1 d . . . . .
H03P H -0.1361 0.3041 0.2210 0.173 Uiso 1 1 calc GR . . . .
H03Q H -0.2174 0.3040 0.2867 0.173 Uiso 1 1 calc GR . . . .
H03R H -0.1372 0.2282 0.2778 0.173 Uiso 1 1 calc GR . . . .
C03H C -0.1173(4) 0.2918(4) 0.4110(4) 0.119(3) Uani 1 1 d . . . . .
H03S H -0.0955 0.2343 0.4144 0.178 Uiso 1 1 calc GR . . . .
H03T H -0.1834 0.3033 0.4244 0.178 Uiso 1 1 calc GR . . . .
H03U H -0.0858 0.3184 0.4469 0.178 Uiso 1 1 calc GR . . . .
O03I O 0.5704(6) 0.2794(6) 0.6610(4) 0.239(5) Uani 1 1 d . . . . .
O1 O -0.0581(5) 0.7786(3) 0.2676(2) 0.144(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni01 Ni03 2.9577(6) . ?
Ni01 O008 2.1113(18) . ?
Ni01 O009 2.1565(18) . ?
Ni01 O00A 2.0570(19) . ?
Ni01 O00E 2.014(2) . ?
Ni01 O00I 2.094(2) . ?
Ni01 N00O 2.053(2) . ?
Ni02 Ni04 2.9387(7) . ?
Ni02 O007 2.0648(19) . ?
Ni02 O009 2.1097(18) . ?
Ni02 O00A 2.1530(19) . ?
Ni02 O00B 1.999(2) . ?
Ni02 O00H 2.062(2) . ?
Ni02 N00K 2.056(2) . ?
Ni03 O007 2.1362(18) . ?
Ni03 O008 2.0747(18) . ?
Ni03 O00A 2.1112(19) . ?
Ni03 O00D 1.999(2) . ?
Ni03 O00G 2.0892(19) . ?
Ni03 N00J 2.054(2) . ?
Ni04 O007 2.1176(18) . ?
Ni04 O008 2.1448(18) . ?
Ni04 O009 2.0548(18) . ?
Ni04 O00C 2.013(2) . ?
Ni04 O00F 2.096(2) . ?
Ni04 N00L 2.049(2) . ?
Cl05 O00X 1.427(3) . ?
Cl05 O01C 1.424(4) . ?
Cl05 O03A 1.430(4) . ?
Cl05 O1 1.410(4) . ?
Cl06 O026 1.417(4) . ?
Cl06 O02M 1.398(4) . ?
Cl06 O03C 1.383(4) . ?
Cl06 O03I 1.374(6) . ?
O007 C017 1.360(3) . ?
O008 C012 1.361(3) . ?
O009 C013 1.371(3) . ?
O00A C01K 1.362(3) . ?
O00B C00Y 1.265(3) . ?
O00C C00Y 1.255(4) . ?
O00D C00Z 1.263(3) . ?
O00E C00Z 1.265(3) . ?
O00F C018 1.250(3) . ?
O00G C01W 1.258(3) . ?
O00H C01V 1.250(4) . ?
O00I C01L 1.261(4) . ?
N00J C00V 1.401(3) . ?
N00J C011 1.269(4) . ?
N00K C015 1.393(4) . ?
N00K C01J 1.279(4) . ?
N00L C019 1.395(4) . ?
N00L C01D 1.289(4) . ?
N00M N00R 1.404(4) . ?
N00M C01W 1.376(3) . ?
N00M C023 1.420(4) . ?
N00N N00P 1.411(3) . ?
N00N C016 1.420(4) . ?
N00N C018 1.361(4) . ?
N00O C014 1.396(4) . ?
N00O C01R 1.275(4) . ?
N00P C01O 1.374(4) . ?
N00P C021 1.470(4) . ?
N00Q N00T 1.401(4) . ?
N00Q C01V 1.364(4) . ?
N00Q C027 1.434(4) . ?
N00R C01I 1.471(3) . ?
N00R C01N 1.362(4) . ?
N00S N00U 1.402(4) . ?
N00S C01L 1.367(3) . ?
N00S C01M 1.417(4) . ?
N00T C029 1.358(4) . ?
N00T C02P 1.463(4) . ?
N00U C022 1.370(4) . ?
N00U C034 1.478(4) . ?
C00V C01N 1.378(4) . ?
C00V C01W 1.404(4) . ?
O00W H00A 0.8501 . ?
O00W H00B 0.8498 . ?
C00Y C02Y 1.529(4) . ?
C00Z C02B 1.539(4) . ?
C010 H010 0.9500 . ?
C010 C016 1.392(4) . ?
C010 C020 1.390(5) . ?
C011 H011 0.9500 . ?
C011 C01A 1.456(4) . ?
C012 C01A 1.411(4) . ?
C012 C01S 1.406(4) . ?
C013 C01B 1.409(4) . ?
C013 C01P 1.389(4) . ?
C014 C01L 1.410(4) . ?
C014 C022 1.374(4) . ?
C015 C01V 1.421(4) . ?
C015 C029 1.372(4) . ?
C016 C01Y 1.383(4) . ?
C017 C01F 1.399(4) . ?
C017 C01G 1.413(4) . ?
C018 C019 1.425(4) . ?
C019 C01O 1.365(4) . ?
C01A C01Z 1.396(4) . ?
C01B C01D 1.442(4) . ?
C01B C02I 1.415(4) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01G 1.418(4) . ?
C01E C01U 1.378(4) . ?
C01F H01F 0.9500 . ?
C01F C024 1.397(4) . ?
C01G C01J 1.454(4) . ?
C01H C01K 1.416(4) . ?
C01H C01Q 1.408(4) . ?
C01H C01R 1.449(4) . ?
C01I H01A 0.9800 . ?
C01I H01B 0.9800 . ?
C01I H01C 0.9800 . ?
C01J H01J 0.9500 . ?
C01K C01T 1.399(4) . ?
C01M C02J 1.404(4) . ?
C01M C02Q 1.381(5) . ?
C01N C02W 1.495(4) . ?
C01O C02X 1.490(4) . ?
C01P H01P 0.9500 . ?
C01P C025 1.399(4) . ?
C01Q H01Q 0.9500 . ?
C01Q C02K 1.384(5) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C028 1.382(4) . ?
C01T H01T 0.9500 . ?
C01T C02H 1.388(4) . ?
C01U H01U 0.9500 . ?
C01U C024 1.384(4) . ?
C01X H01X 0.9500 . ?
C01X C01Z 1.386(4) . ?
C01X C028 1.379(5) . ?
C01Y H01Y 0.9500 . ?
C01Y C02T 1.390(4) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C02G 1.390(5) . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C022 C039 1.494(5) . ?
C023 C02E 1.395(4) . ?
C023 C02L 1.382(5) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C02D 1.380(5) . ?
C027 C02O 1.380(5) . ?
C027 C02S 1.384(5) . ?
C028 H028 0.9500 . ?
C029 C02R 1.493(4) . ?
C02A H02D 0.9500 . ?
C02A C02F 1.400(5) . ?
C02A C02N 1.367(6) . ?
C02B C02V 1.525(4) . ?
C02B C037 1.526(5) . ?
C02B C038 1.535(5) . ?
C02C H02E 0.9500 . ?
C02C C02J 1.373(5) . ?
C02C C02U 1.384(6) . ?
C02D H02F 0.9500 . ?
C02D C02I 1.373(5) . ?
C02E H02G 0.9500 . ?
C02E C02N 1.395(5) . ?
C02F H02H 0.9500 . ?
C02F C02L 1.384(5) . ?
C02G H02I 0.9500 . ?
C02G C02T 1.393(5) . ?
C02H H02J 0.9500 . ?
C02H C02K 1.390(5) . ?
C02I H02K 0.9500 . ?
C02J H02L 0.9500 . ?
C02K H02M 0.9500 . ?
C02L H02N 0.9500 . ?
C02N H02O 0.9500 . ?
C02O H02P 0.9500 . ?
C02O C036 1.392(5) . ?
C02P H02Q 0.9800 . ?
C02P H02R 0.9800 . ?
C02P H02S 0.9800 . ?
C02Q H02T 0.9500 . ?
C02Q C035 1.372(5) . ?
C02R H02U 0.9800 . ?
C02R H02V 0.9800 . ?
C02R H02W 0.9800 . ?
C02S H02X 0.9500 . ?
C02S C031 1.394(5) . ?
C02T H02Y 0.9500 . ?
C02U H02Z 0.9500 . ?
C02U C035 1.397(5) . ?
C02V H02 0.9800 . ?
C02V H 0.9800 . ?
C02V HA 0.9800 . ?
C02W H0AA 0.9800 . ?
C02W HB 0.9800 . ?
C02W HC 0.9800 . ?
C02X H1AA 0.9800 . ?
C02X HD 0.9800 . ?
C02X HE 0.9800 . ?
C02Y C033 1.521(5) . ?
C02Y C03G 1.519(6) . ?
C02Y C03H 1.515(6) . ?
N02Z C032 1.127(6) . ?
C030 H030 0.9500 . ?
C030 C031 1.395(6) . ?
C030 C036 1.374(6) . ?
C031 H031 0.9500 . ?
C032 C03B 1.450(7) . ?
C033 H03A 0.9800 . ?
C033 H03B 0.9800 . ?
C033 H03C 0.9800 . ?
C034 H03D 0.9800 . ?
C034 H03E 0.9800 . ?
C034 H03F 0.9800 . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C037 H03G 0.9800 . ?
C037 H03H 0.9800 . ?
C037 H03I 0.9800 . ?
C038 H03J 0.9800 . ?
C038 H03K 0.9800 . ?
C038 H03L 0.9800 . ?
C039 H03M 0.9800 . ?
C039 H03N 0.9800 . ?
C039 H03O 0.9800 . ?
C03B H03V 0.9800 . ?
C03B H03W 0.9800 . ?
C03B H03X 0.9800 . ?
C03D N03E 1.127(8) . ?
C03D C03F 1.440(8) . ?
C03F H03Y 0.9800 . ?
C03F HF 0.9800 . ?
C03F HG 0.9800 . ?
C03G H03P 0.9800 . ?
C03G H03Q 0.9800 . ?
C03G H03R 0.9800 . ?
C03H H03S 0.9800 . ?
C03H H03T 0.9800 . ?
C03H H03U 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
O008 Ni01 Ni03 44.54(5) . . ?
O008 Ni01 O009 79.88(7) . . ?
O009 Ni01 Ni03 89.22(5) . . ?
O00A Ni01 Ni03 45.55(5) . . ?
O00A Ni01 O008 87.51(7) . . ?
O00A Ni01 O009 81.79(7) . . ?
O00A Ni01 O00I 169.26(8) . . ?
O00E Ni01 Ni03 79.37(5) . . ?
O00E Ni01 O008 88.27(8) . . ?
O00E Ni01 O009 167.45(7) . . ?
O00E Ni01 O00A 93.69(8) . . ?
O00E Ni01 O00I 93.79(8) . . ?
O00E Ni01 N00O 96.57(9) . . ?
O00I Ni01 Ni03 143.94(6) . . ?
O00I Ni01 O008 100.41(8) . . ?
O00I Ni01 O009 92.39(7) . . ?
N00O Ni01 Ni03 132.82(7) . . ?
N00O Ni01 O008 173.96(9) . . ?
N00O Ni01 O009 95.02(8) . . ?
N00O Ni01 O00A 88.57(9) . . ?
N00O Ni01 O00I 82.92(9) . . ?
O007 Ni02 Ni04 46.10(5) . . ?
O007 Ni02 O009 87.85(7) . . ?
O007 Ni02 O00A 81.03(7) . . ?
O009 Ni02 Ni04 44.36(5) . . ?
O009 Ni02 O00A 80.68(7) . . ?
O00A Ni02 Ni04 89.35(5) . . ?
O00B Ni02 Ni04 80.73(6) . . ?
O00B Ni02 O007 91.21(8) . . ?
O00B Ni02 O009 92.84(8) . . ?
O00B Ni02 O00A 170.02(8) . . ?
O00B Ni02 O00H 94.40(8) . . ?
O00B Ni02 N00K 90.12(9) . . ?
O00H Ni02 Ni04 141.96(6) . . ?
O00H Ni02 O007 170.99(8) . . ?
O00H Ni02 O009 98.89(7) . . ?
O00H Ni02 O00A 94.10(8) . . ?
N00K Ni02 Ni04 133.79(7) . . ?
N00K Ni02 O007 89.42(8) . . ?
N00K Ni02 O009 176.01(8) . . ?
N00K Ni02 O00A 96.02(8) . . ?
N00K Ni02 O00H 83.54(9) . . ?
O007 Ni03 Ni01 89.10(5) . . ?
O008 Ni03 Ni01 45.55(5) . . ?
O008 Ni03 O007 81.18(7) . . ?
O008 Ni03 O00A 87.06(7) . . ?
O008 Ni03 O00G 169.99(8) . . ?
O00A Ni03 Ni01 44.07(5) . . ?
O00A Ni03 O007 80.37(7) . . ?
O00D Ni03 Ni01 80.29(6) . . ?
O00D Ni03 O007 169.38(7) . . ?
O00D Ni03 O008 90.84(8) . . ?
O00D Ni03 O00A 92.29(8) . . ?
O00D Ni03 O00G 95.16(8) . . ?
O00D Ni03 N00J 91.31(9) . . ?
O00G Ni03 Ni01 143.55(6) . . ?
O00G Ni03 O007 93.75(7) . . ?
O00G Ni03 O00A 100.66(8) . . ?
N00J Ni03 Ni01 132.64(7) . . ?
N00J Ni03 O007 95.47(8) . . ?
N00J Ni03 O008 88.59(8) . . ?
N00J Ni03 O00A 174.39(8) . . ?
N00J Ni03 O00G 83.29(8) . . ?
O007 Ni04 Ni02 44.63(5) . . ?
O007 Ni04 O008 80.01(7) . . ?
O008 Ni04 Ni02 89.15(5) . . ?
O009 Ni04 Ni02 45.88(5) . . ?
O009 Ni04 O007 87.90(7) . . ?
O009 Ni04 O008 81.42(7) . . ?
O009 Ni04 O00F 169.44(8) . . ?
O00C Ni04 Ni02 79.44(6) . . ?
O00C Ni04 O007 88.31(8) . . ?
O00C Ni04 O008 167.55(8) . . ?
O00C Ni04 O009 93.95(8) . . ?
O00C Ni04 O00F 92.61(8) . . ?
O00C Ni04 N00L 96.67(8) . . ?
O00F Ni04 Ni02 143.95(6) . . ?
O00F Ni04 O007 100.57(7) . . ?
O00F Ni04 O008 93.75(8) . . ?
N00L Ni04 Ni02 133.16(7) . . ?
N00L Ni04 O007 174.09(8) . . ?
N00L Ni04 O008 94.77(8) . . ?
N00L Ni04 O009 88.58(8) . . ?
N00L Ni04 O00F 82.44(8) . . ?
O00X Cl05 O03A 108.7(2) . . ?
O01C Cl05 O00X 111.5(2) . . ?
O01C Cl05 O03A 107.8(3) . . ?
O1 Cl05 O00X 108.6(3) . . ?
O1 Cl05 O01C 107.2(3) . . ?
O1 Cl05 O03A 112.9(4) . . ?
O02M Cl06 O026 108.2(2) . . ?
O03C Cl06 O026 110.2(3) . . ?
O03C Cl06 O02M 108.6(4) . . ?
O03I Cl06 O026 110.2(4) . . ?
O03I Cl06 O02M 107.9(5) . . ?
O03I Cl06 O03C 111.7(5) . . ?
Ni02 O007 Ni03 100.29(8) . . ?
Ni02 O007 Ni04 89.27(7) . . ?
Ni04 O007 Ni03 98.85(8) . . ?
C017 O007 Ni02 121.12(17) . . ?
C017 O007 Ni03 115.60(15) . . ?
C017 O007 Ni04 125.89(16) . . ?
Ni01 O008 Ni04 98.64(7) . . ?
Ni03 O008 Ni01 89.91(7) . . ?
Ni03 O008 Ni04 99.93(8) . . ?
C012 O008 Ni01 125.52(16) . . ?
C012 O008 Ni03 121.05(15) . . ?
C012 O008 Ni04 115.96(15) . . ?
Ni02 O009 Ni01 97.87(7) . . ?
Ni04 O009 Ni01 100.05(8) . . ?
Ni04 O009 Ni02 89.76(7) . . ?
C013 O009 Ni01 116.36(15) . . ?
C013 O009 Ni02 125.28(16) . . ?
C013 O009 Ni04 121.50(16) . . ?
Ni01 O00A Ni02 99.62(7) . . ?
Ni01 O00A Ni03 90.39(8) . . ?
Ni03 O00A Ni02 98.29(7) . . ?
C01K O00A Ni01 122.62(16) . . ?
C01K O00A Ni02 113.51(16) . . ?
C01K O00A Ni03 126.62(16) . . ?
C00Y O00B Ni02 124.92(19) . . ?
C00Y O00C Ni04 126.53(18) . . ?
C00Z O00D Ni03 125.99(18) . . ?
C00Z O00E Ni01 126.78(18) . . ?
C018 O00F Ni04 107.04(17) . . ?
C01W O00G Ni03 106.17(17) . . ?
C01V O00H Ni02 107.07(17) . . ?
C01L O00I Ni01 106.26(18) . . ?
C00V N00J Ni03 108.34(18) . . ?
C011 N00J Ni03 126.54(19) . . ?
C011 N00J C00V 124.6(2) . . ?
C015 N00K Ni02 108.52(17) . . ?
C01J N00K Ni02 125.8(2) . . ?
C01J N00K C015 124.9(2) . . ?
C019 N00L Ni04 109.66(17) . . ?
C01D N00L Ni04 125.9(2) . . ?
C01D N00L C019 123.4(2) . . ?
N00R N00M C023 122.6(2) . . ?
C01W N00M N00R 107.8(2) . . ?
C01W N00M C023 126.2(3) . . ?
N00P N00N C016 121.3(2) . . ?
C018 N00N N00P 108.5(2) . . ?
C018 N00N C016 126.1(2) . . ?
C014 N00O Ni01 109.06(19) . . ?
C01R N00O Ni01 126.5(2) . . ?
C01R N00O C014 124.0(3) . . ?
N00N N00P C021 116.2(2) . . ?
C01O N00P N00N 107.4(2) . . ?
C01O N00P C021 121.4(3) . . ?
N00T N00Q C027 122.4(3) . . ?
C01V N00Q N00T 107.8(2) . . ?
C01V N00Q C027 123.9(2) . . ?
N00M N00R C01I 117.7(3) . . ?
C01N N00R N00M 108.3(2) . . ?
C01N N00R C01I 123.8(3) . . ?
N00U N00S C01M 122.4(2) . . ?
C01L N00S N00U 108.2(3) . . ?
C01L N00S C01M 126.6(3) . . ?
N00Q N00T C02P 118.4(3) . . ?
C029 N00T N00Q 108.6(2) . . ?
C029 N00T C02P 125.1(3) . . ?
N00S N00U C034 117.2(3) . . ?
C022 N00U N00S 107.9(2) . . ?
C022 N00U C034 122.0(3) . . ?
N00J C00V C01W 114.7(2) . . ?
C01N C00V N00J 137.2(3) . . ?
C01N C00V C01W 108.1(2) . . ?
H00A O00W H00B 109.5 . . ?
O00B C00Y C02Y 116.8(3) . . ?
O00C C00Y O00B 126.4(3) . . ?
O00C C00Y C02Y 116.8(3) . . ?
O00D C00Z O00E 125.8(3) . . ?
O00D C00Z C02B 117.8(2) . . ?
O00E C00Z C02B 116.4(2) . . ?
C016 C010 H010 120.6 . . ?
C020 C010 H010 120.6 . . ?
C020 C010 C016 118.8(3) . . ?
N00J C011 H011 117.4 . . ?
N00J C011 C01A 125.2(3) . . ?
C01A C011 H011 117.4 . . ?
O008 C012 C01A 123.1(2) . . ?
O008 C012 C01S 119.1(2) . . ?
C01S C012 C01A 117.7(3) . . ?
O009 C013 C01B 122.3(2) . . ?
O009 C013 C01P 118.9(2) . . ?
C01P C013 C01B 118.7(2) . . ?
N00O C014 C01L 114.3(2) . . ?
C022 C014 N00O 137.7(3) . . ?
C022 C014 C01L 108.0(3) . . ?
N00K C015 C01V 114.1(2) . . ?
C029 C015 N00K 138.4(3) . . ?
C029 C015 C01V 107.6(3) . . ?
C010 C016 N00N 120.2(3) . . ?
C01Y C016 N00N 118.4(3) . . ?
C01Y C016 C010 121.4(3) . . ?
O007 C017 C01F 118.7(2) . . ?
O007 C017 C01G 122.8(2) . . ?
C01F C017 C01G 118.3(2) . . ?
O00F C018 N00N 127.0(3) . . ?
O00F C018 C019 125.9(3) . . ?
N00N C018 C019 107.0(2) . . ?
N00L C019 C018 113.8(2) . . ?
C01O C019 N00L 138.2(3) . . ?
C01O C019 C018 108.0(3) . . ?
C012 C01A C011 125.2(3) . . ?
C01Z C01A C011 115.6(3) . . ?
C01Z C01A C012 119.1(3) . . ?
C013 C01B C01D 126.6(2) . . ?
C013 C01B C02I 118.9(3) . . ?
C02I C01B C01D 114.4(3) . . ?
N00L C01D C01B 124.2(3) . . ?
N00L C01D H01D 117.9 . . ?
C01B C01D H01D 117.9 . . ?
C01G C01E H01E 119.1 . . ?
C01U C01E H01E 119.1 . . ?
C01U C01E C01G 121.8(3) . . ?
C017 C01F H01F 119.3 . . ?
C024 C01F C017 121.4(3) . . ?
C024 C01F H01F 119.3 . . ?
C017 C01G C01E 118.8(3) . . ?
C017 C01G C01J 126.0(2) . . ?
C01E C01G C01J 115.1(3) . . ?
C01K C01H C01R 125.5(3) . . ?
C01Q C01H C01K 119.0(3) . . ?
C01Q C01H C01R 115.6(3) . . ?
N00R C01I H01A 109.5 . . ?
N00R C01I H01B 109.5 . . ?
N00R C01I H01C 109.5 . . ?
H01A C01I H01B 109.5 . . ?
H01A C01I H01C 109.5 . . ?
H01B C01I H01C 109.5 . . ?
N00K C01J C01G 125.0(3) . . ?
N00K C01J H01J 117.5 . . ?
C01G C01J H01J 117.5 . . ?
O00A C01K C01H 122.8(2) . . ?
O00A C01K C01T 118.7(2) . . ?
C01T C01K C01H 118.3(3) . . ?
O00I C01L N00S 126.2(3) . . ?
O00I C01L C014 126.5(3) . . ?
N00S C01L C014 107.3(3) . . ?
C02J C01M N00S 121.0(3) . . ?
C02Q C01M N00S 119.1(3) . . ?
C02Q C01M C02J 119.8(3) . . ?
N00R C01N C00V 108.4(3) . . ?
N00R C01N C02W 120.8(3) . . ?
C00V C01N C02W 130.8(3) . . ?
N00P C01O C02X 119.5(3) . . ?
C019 C01O N00P 108.7(2) . . ?
C019 C01O C02X 131.6(3) . . ?
C013 C01P H01P 119.4 . . ?
C013 C01P C025 121.2(3) . . ?
C025 C01P H01P 119.4 . . ?
C01H C01Q H01Q 119.0 . . ?
C02K C01Q C01H 122.1(3) . . ?
C02K C01Q H01Q 119.0 . . ?
N00O C01R C01H 125.2(3) . . ?
N00O C01R H01R 117.4 . . ?
C01H C01R H01R 117.4 . . ?
C012 C01S H01S 119.3 . . ?
C028 C01S C012 121.5(3) . . ?
C028 C01S H01S 119.3 . . ?
C01K C01T H01T 119.4 . . ?
C02H C01T C01K 121.1(3) . . ?
C02H C01T H01T 119.4 . . ?
C01E C01U H01U 120.5 . . ?
C01E C01U C024 119.1(3) . . ?
C024 C01U H01U 120.5 . . ?
O00H C01V N00Q 126.3(3) . . ?
O00H C01V C015 126.4(3) . . ?
N00Q C01V C015 107.3(2) . . ?
O00G C01W N00M 126.1(3) . . ?
O00G C01W C00V 126.7(2) . . ?
N00M C01W C00V 107.3(2) . . ?
C01Z C01X H01X 120.9 . . ?
C028 C01X H01X 120.9 . . ?
C028 C01X C01Z 118.1(3) . . ?
C016 C01Y H01Y 120.3 . . ?
C016 C01Y C02T 119.4(3) . . ?
C02T C01Y H01Y 120.3 . . ?
C01A C01Z H01Z 118.8 . . ?
C01X C01Z C01A 122.4(3) . . ?
C01X C01Z H01Z 118.8 . . ?
C010 C020 H020 119.8 . . ?
C010 C020 C02G 120.4(3) . . ?
C02G C020 H020 119.8 . . ?
N00P C021 H02A 109.5 . . ?
N00P C021 H02B 109.5 . . ?
N00P C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
N00U C022 C014 108.4(3) . . ?
N00U C022 C039 121.3(3) . . ?
C014 C022 C039 130.3(3) . . ?
C02E C023 N00M 120.5(3) . . ?
C02L C023 N00M 118.4(3) . . ?
C02L C023 C02E 121.0(3) . . ?
C01F C024 H024 119.8 . . ?
C01U C024 C01F 120.5(3) . . ?
C01U C024 H024 119.8 . . ?
C01P C025 H025 119.9 . . ?
C02D C025 C01P 120.3(3) . . ?
C02D C025 H025 119.9 . . ?
C02O C027 N00Q 117.4(3) . . ?
C02O C027 C02S 121.6(3) . . ?
C02S C027 N00Q 120.7(3) . . ?
C01S C028 H028 119.5 . . ?
C01X C028 C01S 121.0(3) . . ?
C01X C028 H028 119.5 . . ?
N00T C029 C015 108.6(3) . . ?
N00T C029 C02R 120.9(3) . . ?
C015 C029 C02R 130.5(3) . . ?
C02F C02A H02D 119.9 . . ?
C02N C02A H02D 119.9 . . ?
C02N C02A C02F 120.3(3) . . ?
C02V C02B C00Z 111.5(2) . . ?
C02V C02B C037 110.0(3) . . ?
C02V C02B C038 109.0(3) . . ?
C037 C02B C00Z 109.5(3) . . ?
C037 C02B C038 109.7(3) . . ?
C038 C02B C00Z 107.1(3) . . ?
C02J C02C H02E 119.5 . . ?
C02J C02C C02U 121.0(3) . . ?
C02U C02C H02E 119.5 . . ?
C025 C02D H02F 120.3 . . ?
C02I C02D C025 119.5(3) . . ?
C02I C02D H02F 120.3 . . ?
C023 C02E H02G 120.7 . . ?
C023 C02E C02N 118.5(3) . . ?
C02N C02E H02G 120.7 . . ?
C02A C02F H02H 120.2 . . ?
C02L C02F C02A 119.6(3) . . ?
C02L C02F H02H 120.2 . . ?
C020 C02G H02I 120.0 . . ?
C020 C02G C02T 120.0(3) . . ?
C02T C02G H02I 120.0 . . ?
C01T C02H H02J 119.4 . . ?
C01T C02H C02K 121.1(3) . . ?
C02K C02H H02J 119.4 . . ?
C01B C02I H02K 119.3 . . ?
C02D C02I C01B 121.5(3) . . ?
C02D C02I H02K 119.3 . . ?
C01M C02J H02L 120.4 . . ?
C02C C02J C01M 119.3(3) . . ?
C02C C02J H02L 120.4 . . ?
C01Q C02K C02H 118.3(3) . . ?
C01Q C02K H02M 120.9 . . ?
C02H C02K H02M 120.9 . . ?
C023 C02L C02F 119.7(3) . . ?
C023 C02L H02N 120.1 . . ?
C02F C02L H02N 120.1 . . ?
C02A C02N C02E 120.8(3) . . ?
C02A C02N H02O 119.6 . . ?
C02E C02N H02O 119.6 . . ?
C027 C02O H02P 120.4 . . ?
C027 C02O C036 119.1(3) . . ?
C036 C02O H02P 120.4 . . ?
N00T C02P H02Q 109.5 . . ?
N00T C02P H02R 109.5 . . ?
N00T C02P H02S 109.5 . . ?
H02Q C02P H02R 109.5 . . ?
H02Q C02P H02S 109.5 . . ?
H02R C02P H02S 109.5 . . ?
C01M C02Q H02T 119.8 . . ?
C035 C02Q C01M 120.4(3) . . ?
C035 C02Q H02T 119.8 . . ?
C029 C02R H02U 109.5 . . ?
C029 C02R H02V 109.5 . . ?
C029 C02R H02W 109.5 . . ?
H02U C02R H02V 109.5 . . ?
H02U C02R H02W 109.5 . . ?
H02V C02R H02W 109.5 . . ?
C027 C02S H02X 120.7 . . ?
C027 C02S C031 118.7(3) . . ?
C031 C02S H02X 120.7 . . ?
C01Y C02T C02G 120.0(3) . . ?
C01Y C02T H02Y 120.0 . . ?
C02G C02T H02Y 120.0 . . ?
C02C C02U H02Z 120.4 . . ?
C02C C02U C035 119.2(4) . . ?
C035 C02U H02Z 120.4 . . ?
C02B C02V H02 109.5 . . ?
C02B C02V H 109.5 . . ?
C02B C02V HA 109.5 . . ?
H02 C02V H 109.5 . . ?
H02 C02V HA 109.5 . . ?
H C02V HA 109.5 . . ?
C01N C02W H0AA 109.5 . . ?
C01N C02W HB 109.5 . . ?
C01N C02W HC 109.5 . . ?
H0AA C02W HB 109.5 . . ?
H0AA C02W HC 109.5 . . ?
HB C02W HC 109.5 . . ?
C01O C02X H1AA 109.5 . . ?
C01O C02X HD 109.5 . . ?
C01O C02X HE 109.5 . . ?
H1AA C02X HD 109.5 . . ?
H1AA C02X HE 109.5 . . ?
HD C02X HE 109.5 . . ?
C033 C02Y C00Y 111.9(3) . . ?
C03G C02Y C00Y 106.9(3) . . ?
C03G C02Y C033 109.0(4) . . ?
C03H C02Y C00Y 109.6(3) . . ?
C03H C02Y C033 109.1(4) . . ?
C03H C02Y C03G 110.2(5) . . ?
C031 C030 H030 120.0 . . ?
C036 C030 H030 120.0 . . ?
C036 C030 C031 119.9(3) . . ?
C02S C031 C030 120.2(4) . . ?
C02S C031 H031 119.9 . . ?
C030 C031 H031 119.9 . . ?
N02Z C032 C03B 178.8(5) . . ?
C02Y C033 H03A 109.5 . . ?
C02Y C033 H03B 109.5 . . ?
C02Y C033 H03C 109.5 . . ?
H03A C033 H03B 109.5 . . ?
H03A C033 H03C 109.5 . . ?
H03B C033 H03C 109.5 . . ?
N00U C034 H03D 109.5 . . ?
N00U C034 H03E 109.5 . . ?
N00U C034 H03F 109.5 . . ?
H03D C034 H03E 109.5 . . ?
H03D C034 H03F 109.5 . . ?
H03E C034 H03F 109.5 . . ?
C02Q C035 C02U 120.2(4) . . ?
C02Q C035 H035 119.9 . . ?
C02U C035 H035 119.9 . . ?
C02O C036 H036 119.8 . . ?
C030 C036 C02O 120.5(4) . . ?
C030 C036 H036 119.8 . . ?
C02B C037 H03G 109.5 . . ?
C02B C037 H03H 109.5 . . ?
C02B C037 H03I 109.5 . . ?
H03G C037 H03H 109.5 . . ?
H03G C037 H03I 109.5 . . ?
H03H C037 H03I 109.5 . . ?
C02B C038 H03J 109.5 . . ?
C02B C038 H03K 109.5 . . ?
C02B C038 H03L 109.5 . . ?
H03J C038 H03K 109.5 . . ?
H03J C038 H03L 109.5 . . ?
H03K C038 H03L 109.5 . . ?
C022 C039 H03M 109.5 . . ?
C022 C039 H03N 109.5 . . ?
C022 C039 H03O 109.5 . . ?
H03M C039 H03N 109.5 . . ?
H03M C039 H03O 109.5 . . ?
H03N C039 H03O 109.5 . . ?
C032 C03B H03V 109.5 . . ?
C032 C03B H03W 109.5 . . ?
C032 C03B H03X 109.5 . . ?
H03V C03B H03W 109.5 . . ?
H03V C03B H03X 109.5 . . ?
H03W C03B H03X 109.5 . . ?
N03E C03D C03F 178.8(9) . . ?
C03D C03F H03Y 109.5 . . ?
C03D C03F HF 109.5 . . ?
C03D C03F HG 109.5 . . ?
H03Y C03F HF 109.5 . . ?
H03Y C03F HG 109.5 . . ?
HF C03F HG 109.5 . . ?
C02Y C03G H03P 109.5 . . ?
C02Y C03G H03Q 109.5 . . ?
C02Y C03G H03R 109.5 . . ?
H03P C03G H03Q 109.5 . . ?
H03P C03G H03R 109.5 . . ?
H03Q C03G H03R 109.5 . . ?
C02Y C03H H03S 109.5 . . ?
C02Y C03H H03T 109.5 . . ?
C02Y C03H H03U 109.5 . . ?
H03S C03H H03T 109.5 . . ?
H03S C03H H03U 109.5 . . ?
H03T C03H H03U 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
Ni01 O008 C012 C01A 149.3(2) . . . . ?
Ni01 O008 C012 C01S -33.1(3) . . . . ?
Ni01 O009 C013 C01B 90.3(3) . . . . ?
Ni01 O009 C013 C01P -85.9(3) . . . . ?
Ni01 O00A C01K C01H 30.7(3) . . . . ?
Ni01 O00A C01K C01T -154.4(2) . . . . ?
Ni01 O00E C00Z O00D -14.0(4) . . . . ?
Ni01 O00E C00Z C02B 163.9(2) . . . . ?
Ni01 O00I C01L N00S -173.8(2) . . . . ?
Ni01 O00I C01L C014 8.6(3) . . . . ?
Ni01 N00O C014 C01L -5.9(3) . . . . ?
Ni01 N00O C014 C022 173.3(3) . . . . ?
Ni01 N00O C01R C01H -8.3(4) . . . . ?
Ni02 O007 C017 C01F 149.7(2) . . . . ?
Ni02 O007 C017 C01G -33.9(3) . . . . ?
Ni02 O009 C013 C01B -147.2(2) . . . . ?
Ni02 O009 C013 C01P 36.6(3) . . . . ?
Ni02 O00A C01K C01H -89.0(3) . . . . ?
Ni02 O00A C01K C01T 86.0(3) . . . . ?
Ni02 O00B C00Y O00C -18.8(4) . . . . ?
Ni02 O00B C00Y C02Y 162.4(2) . . . . ?
Ni02 O00H C01V N00Q 176.5(2) . . . . ?
Ni02 O00H C01V C015 -5.5(3) . . . . ?
Ni02 N00K C015 C01V 3.9(3) . . . . ?
Ni02 N00K C015 C029 -175.9(3) . . . . ?
Ni02 N00K C01J C01G 6.0(4) . . . . ?
Ni03 O007 C017 C01F -88.9(3) . . . . ?
Ni03 O007 C017 C01G 87.4(3) . . . . ?
Ni03 O008 C012 C01A 34.0(3) . . . . ?
Ni03 O008 C012 C01S -148.4(2) . . . . ?
Ni03 O00A C01K C01H 149.8(2) . . . . ?
Ni03 O00A C01K C01T -35.3(3) . . . . ?
Ni03 O00D C00Z O00E 17.8(4) . . . . ?
Ni03 O00D C00Z C02B -160.1(2) . . . . ?
Ni03 O00G C01W N00M -173.3(2) . . . . ?
Ni03 O00G C01W C00V 8.0(3) . . . . ?
Ni03 N00J C00V C01N 172.8(3) . . . . ?
Ni03 N00J C00V C01W -5.4(3) . . . . ?
Ni03 N00J C011 C01A -5.3(4) . . . . ?
Ni04 O007 C017 C01F 34.9(3) . . . . ?
Ni04 O007 C017 C01G -148.7(2) . . . . ?
Ni04 O008 C012 C01A -87.1(3) . . . . ?
Ni04 O008 C012 C01S 90.4(3) . . . . ?
Ni04 O009 C013 C01B -31.9(3) . . . . ?
Ni04 O009 C013 C01P 151.9(2) . . . . ?
Ni04 O00C C00Y O00B 15.3(4) . . . . ?
Ni04 O00C C00Y C02Y -165.8(2) . . . . ?
Ni04 O00F C018 N00N 174.6(2) . . . . ?
Ni04 O00F C018 C019 -9.2(3) . . . . ?
Ni04 N00L C019 C018 7.0(3) . . . . ?
Ni04 N00L C019 C01O -173.3(3) . . . . ?
Ni04 N00L C01D C01B 10.6(4) . . . . ?
O007 C017 C01F C024 173.2(3) . . . . ?
O007 C017 C01G C01E -171.1(2) . . . . ?
O007 C017 C01G C01J 10.6(4) . . . . ?
O008 C012 C01A C011 -8.9(4) . . . . ?
O008 C012 C01A C01Z 172.9(2) . . . . ?
O008 C012 C01S C028 -174.8(3) . . . . ?
O009 C013 C01B C01D 5.9(4) . . . . ?
O009 C013 C01B C02I -173.5(2) . . . . ?
O009 C013 C01P C025 174.6(3) . . . . ?
O00A C01K C01T C02H -171.7(3) . . . . ?
O00B C00Y C02Y C033 -18.3(4) . . . . ?
O00B C00Y C02Y C03G 101.0(4) . . . . ?
O00B C00Y C02Y C03H -139.5(4) . . . . ?
O00C C00Y C02Y C033 162.7(3) . . . . ?
O00C C00Y C02Y C03G -77.9(4) . . . . ?
O00C C00Y C02Y C03H 41.5(5) . . . . ?
O00D C00Z C02B C02V -3.2(4) . . . . ?
O00D C00Z C02B C037 -125.2(3) . . . . ?
O00D C00Z C02B C038 115.9(3) . . . . ?
O00E C00Z C02B C02V 178.7(3) . . . . ?
O00E C00Z C02B C037 56.7(4) . . . . ?
O00E C00Z C02B C038 -62.1(4) . . . . ?
O00F C018 C019 N00L 1.8(4) . . . . ?
O00F C018 C019 C01O -177.9(3) . . . . ?
N00J C00V C01N N00R 179.0(3) . . . . ?
N00J C00V C01N C02W -3.8(6) . . . . ?
N00J C00V C01W O00G -2.0(4) . . . . ?
N00J C00V C01W N00M 179.0(2) . . . . ?
N00J C011 C01A C012 -7.5(5) . . . . ?
N00J C011 C01A C01Z 170.8(3) . . . . ?
N00K C015 C01V O00H 1.2(4) . . . . ?
N00K C015 C01V N00Q 179.5(2) . . . . ?
N00K C015 C029 N00T -177.3(3) . . . . ?
N00K C015 C029 C02R 6.3(6) . . . . ?
N00L C019 C01O N00P -175.9(3) . . . . ?
N00L C019 C01O C02X 7.2(7) . . . . ?
N00M N00R C01N C00V 4.1(3) . . . . ?
N00M N00R C01N C02W -173.5(3) . . . . ?
N00M C023 C02E C02N 177.6(3) . . . . ?
N00M C023 C02L C02F -176.1(3) . . . . ?
N00N N00P C01O C019 -5.0(4) . . . . ?
N00N N00P C01O C02X 172.3(3) . . . . ?
N00N C016 C01Y C02T 179.1(3) . . . . ?
N00N C018 C019 N00L 178.7(2) . . . . ?
N00N C018 C019 C01O -1.1(3) . . . . ?
N00O C014 C01L O00I -2.1(4) . . . . ?
N00O C014 C01L N00S 179.8(2) . . . . ?
N00O C014 C022 N00U 177.8(3) . . . . ?
N00O C014 C022 C039 -4.6(7) . . . . ?
N00P N00N C016 C010 -22.3(4) . . . . ?
N00P N00N C016 C01Y 158.1(3) . . . . ?
N00P N00N C018 O00F 174.8(3) . . . . ?
N00P N00N C018 C019 -2.0(3) . . . . ?
N00Q N00T C029 C015 -4.1(3) . . . . ?
N00Q N00T C029 C02R 172.8(3) . . . . ?
N00Q C027 C02O C036 172.7(3) . . . . ?
N00Q C027 C02S C031 -174.3(3) . . . . ?
N00R N00M C01W O00G -176.8(3) . . . . ?
N00R N00M C01W C00V 2.2(3) . . . . ?
N00R N00M C023 C02E 30.0(4) . . . . ?
N00R N00M C023 C02L -152.5(3) . . . . ?
N00S N00U C022 C014 4.4(3) . . . . ?
N00S N00U C022 C039 -173.5(3) . . . . ?
N00S C01M C02J C02C -178.5(3) . . . . ?
N00S C01M C02Q C035 -178.7(3) . . . . ?
N00T N00Q C01V O00H 176.5(3) . . . . ?
N00T N00Q C01V C015 -1.8(3) . . . . ?
N00T N00Q C027 C02O 156.6(3) . . . . ?
N00T N00Q C027 C02S -29.2(4) . . . . ?
N00U N00S C01L O00I -175.7(3) . . . . ?
N00U N00S C01L C014 2.3(3) . . . . ?
N00U N00S C01M C02J 24.3(4) . . . . ?
N00U N00S C01M C02Q -156.9(3) . . . . ?
C00V N00J C011 C01A -175.9(3) . . . . ?
C010 C016 C01Y C02T -0.5(5) . . . . ?
C010 C020 C02G C02T -0.3(5) . . . . ?
C011 N00J C00V C01N -15.1(5) . . . . ?
C011 N00J C00V C01W 166.7(3) . . . . ?
C011 C01A C01Z C01X -175.0(3) . . . . ?
C012 C01A C01Z C01X 3.3(4) . . . . ?
C012 C01S C028 C01X 0.5(5) . . . . ?
C013 C01B C01D N00L 6.3(5) . . . . ?
C013 C01B C02I C02D -2.2(5) . . . . ?
C013 C01P C025 C02D 0.0(5) . . . . ?
C014 N00O C01R C01H -179.6(3) . . . . ?
C015 N00K C01J C01G 174.7(3) . . . . ?
C016 N00N N00P C01O 162.8(3) . . . . ?
C016 N00N N00P C021 -57.3(4) . . . . ?
C016 N00N C018 O00F 17.6(5) . . . . ?
C016 N00N C018 C019 -159.2(3) . . . . ?
C016 C010 C020 C02G 2.6(5) . . . . ?
C016 C01Y C02T C02G 2.9(5) . . . . ?
C017 C01F C024 C01U -0.5(5) . . . . ?
C017 C01G C01J N00K 5.3(5) . . . . ?
C018 N00N N00P C01O 4.3(3) . . . . ?
C018 N00N N00P C021 144.1(3) . . . . ?
C018 N00N C016 C010 132.3(3) . . . . ?
C018 N00N C016 C01Y -47.3(4) . . . . ?
C018 C019 C01O N00P 3.8(3) . . . . ?
C018 C019 C01O C02X -173.1(4) . . . . ?
C019 N00L C01D C01B 177.9(3) . . . . ?
C01A C012 C01S C028 3.0(4) . . . . ?
C01B C013 C01P C025 -1.7(4) . . . . ?
C01D N00L C019 C018 -162.1(3) . . . . ?
C01D N00L C019 C01O 17.6(5) . . . . ?
C01D C01B C02I C02D 178.4(3) . . . . ?
C01E C01G C01J N00K -173.0(3) . . . . ?
C01E C01U C024 C01F 2.3(5) . . . . ?
C01F C017 C01G C01E 5.3(4) . . . . ?
C01F C017 C01G C01J -173.0(3) . . . . ?
C01G C017 C01F C024 -3.4(4) . . . . ?
C01G C01E C01U C024 -0.3(5) . . . . ?
C01H C01K C01T C02H 3.5(4) . . . . ?
C01H C01Q C02K C02H 2.0(5) . . . . ?
C01I N00R C01N C00V 148.1(3) . . . . ?
C01I N00R C01N C02W -29.5(5) . . . . ?
C01J N00K C015 C01V -166.5(3) . . . . ?
C01J N00K C015 C029 13.7(5) . . . . ?
C01K C01H C01Q C02K 0.8(5) . . . . ?
C01K C01H C01R N00O -5.3(5) . . . . ?
C01K C01T C02H C02K -0.7(5) . . . . ?
C01L N00S N00U C022 -4.1(3) . . . . ?
C01L N00S N00U C034 -146.5(3) . . . . ?
C01L N00S C01M C02J -134.5(3) . . . . ?
C01L N00S C01M C02Q 44.2(5) . . . . ?
C01L C014 C022 N00U -3.0(4) . . . . ?
C01L C014 C022 C039 174.7(4) . . . . ?
C01M N00S N00U C022 -166.4(3) . . . . ?
C01M N00S N00U C034 51.2(4) . . . . ?
C01M N00S C01L O00I -14.4(5) . . . . ?
C01M N00S C01L C014 163.6(3) . . . . ?
C01M C02Q C035 C02U -2.1(6) . . . . ?
C01N C00V C01W O00G 179.2(3) . . . . ?
C01N C00V C01W N00M 0.3(3) . . . . ?
C01P C013 C01B C01D -177.9(3) . . . . ?
C01P C013 C01B C02I 2.7(4) . . . . ?
C01P C025 C02D C02I 0.7(5) . . . . ?
C01Q C01H C01K O00A 171.5(3) . . . . ?
C01Q C01H C01K C01T -3.5(4) . . . . ?
C01Q C01H C01R N00O 175.9(3) . . . . ?
C01R N00O C014 C01L 166.8(3) . . . . ?
C01R N00O C014 C022 -14.0(6) . . . . ?
C01R C01H C01K O00A -7.3(5) . . . . ?
C01R C01H C01K C01T 177.7(3) . . . . ?
C01R C01H C01Q C02K 179.7(3) . . . . ?
C01S C012 C01A C011 173.4(3) . . . . ?
C01S C012 C01A C01Z -4.8(4) . . . . ?
C01T C02H C02K C01Q -2.1(5) . . . . ?
C01U C01E C01G C017 -3.6(4) . . . . ?
C01U C01E C01G C01J 174.9(3) . . . . ?
C01V N00Q N00T C029 3.7(3) . . . . ?
C01V N00Q N00T C02P 154.4(3) . . . . ?
C01V N00Q C027 C02O -53.6(4) . . . . ?
C01V N00Q C027 C02S 120.6(3) . . . . ?
C01V C015 C029 N00T 2.9(3) . . . . ?
C01V C015 C029 C02R -173.5(3) . . . . ?
C01W N00M N00R C01I -150.4(3) . . . . ?
C01W N00M N00R C01N -3.9(3) . . . . ?
C01W N00M C023 C02E -126.4(3) . . . . ?
C01W N00M C023 C02L 51.1(4) . . . . ?
C01W C00V C01N N00R -2.7(3) . . . . ?
C01W C00V C01N C02W 174.5(3) . . . . ?
C01Z C01X C028 C01S -2.0(5) . . . . ?
C020 C010 C016 N00N 178.1(3) . . . . ?
C020 C010 C016 C01Y -2.3(5) . . . . ?
C020 C02G C02T C01Y -2.5(5) . . . . ?
C021 N00P C01O C019 -142.3(3) . . . . ?
C021 N00P C01O C02X 35.0(5) . . . . ?
C022 C014 C01L O00I 178.4(3) . . . . ?
C022 C014 C01L N00S 0.4(3) . . . . ?
C023 N00M N00R C01I 49.4(4) . . . . ?
C023 N00M N00R C01N -164.0(3) . . . . ?
C023 N00M C01W O00G -17.6(5) . . . . ?
C023 N00M C01W C00V 161.4(3) . . . . ?
C023 C02E C02N C02A -0.8(5) . . . . ?
C025 C02D C02I C01B 0.4(5) . . . . ?
C027 N00Q N00T C029 157.7(3) . . . . ?
C027 N00Q N00T C02P -51.6(4) . . . . ?
C027 N00Q C01V O00H 23.0(5) . . . . ?
C027 N00Q C01V C015 -155.3(3) . . . . ?
C027 C02O C036 C030 1.8(6) . . . . ?
C027 C02S C031 C030 1.8(6) . . . . ?
C028 C01X C01Z C01A 0.1(5) . . . . ?
C029 C015 C01V O00H -178.9(3) . . . . ?
C029 C015 C01V N00Q -0.6(3) . . . . ?
C02A C02F C02L C023 -2.4(5) . . . . ?
C02C C02U C035 C02Q 1.3(6) . . . . ?
C02E C023 C02L C02F 1.4(5) . . . . ?
C02F C02A C02N C02E -0.2(5) . . . . ?
C02I C01B C01D N00L -174.4(3) . . . . ?
C02J C01M C02Q C035 0.0(5) . . . . ?
C02J C02C C02U C035 1.6(6) . . . . ?
C02L C023 C02E C02N 0.2(4) . . . . ?
C02N C02A C02F C02L 1.8(5) . . . . ?
C02O C027 C02S C031 -0.4(5) . . . . ?
C02P N00T C029 C015 -152.3(3) . . . . ?
C02P N00T C029 C02R 24.5(5) . . . . ?
C02Q C01M C02J C02C 2.8(5) . . . . ?
C02S C027 C02O C036 -1.4(5) . . . . ?
C02U C02C C02J C01M -3.6(5) . . . . ?
C031 C030 C036 C02O -0.5(6) . . . . ?
C034 N00U C022 C014 144.5(3) . . . . ?
C034 N00U C022 C039 -33.4(5) . . . . ?
C036 C030 C031 C02S -1.3(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5ssal
_database_code_depnum_ccdc_archive 'CCDC 1588919'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_audit_creation_date             2015-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H78 N12 Ni4 O12, 2(Cl O4), 5(C2 H6 O)'
_chemical_formula_sum            'C86 H108 Cl2 N12 Ni4 O25'
_chemical_formula_weight         2015.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ni4C120H120N30O50Cl4
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'
Cl Cl 0.3639 0.7018 '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'
Ni Ni -3.0029 0.5091 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2703(7)
_cell_length_b                   28.8077(12)
_cell_length_c                   22.7473(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.926(5)
_cell_angle_gamma                90
_cell_volume                     9520.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12426
_cell_measurement_temperature    173
_cell_measurement_theta_max      69.6330
_cell_measurement_theta_min      4.2700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32761
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.099
_diffrn_reflns_theta_min         4.429
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -22.00   24.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   90.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega  -67.00  -24.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   90.0000 43

#__ type_ start__ end____ width___ exp.time_
  3 omega  -94.00  -18.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  125.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00  128.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   38.0000 -150.0000 105

#__ type_ start__ end____ width___ exp.time_
  5 omega   61.00   87.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  -12.00   57.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -77.0000  -60.0000 69

#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00  149.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   71.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
  9 omega   43.00   83.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
 10 omega  125.00  151.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   37.00  107.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
 12 omega   41.00   67.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   76.00  177.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
 14 omega   84.00  149.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000 -150.0000 65

#__ type_ start__ end____ width___ exp.time_
 15 omega  110.00  151.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   38.0000    0.0000 41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0881619000
_diffrn_orient_matrix_UB_12      0.0295475000
_diffrn_orient_matrix_UB_13      0.0138437000
_diffrn_orient_matrix_UB_21      -0.0582145000
_diffrn_orient_matrix_UB_22      0.0446243000
_diffrn_orient_matrix_UB_23      -0.0082923000
_diffrn_orient_matrix_UB_31      0.0088987000
_diffrn_orient_matrix_UB_32      -0.0005947000
_diffrn_orient_matrix_UB_33      0.0692683000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13110
_reflns_number_total             17467
_reflns_odcompleteness_completeness 98.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.46
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1174
_refine_ls_number_reflns         17467
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0754
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1494P)²+3.8390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2432
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H00C of O00C, H00A of O00A, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H009 of O009, H00L of O00L, H9 of O9, H01I of O01H, H4
  of O4, H5 of O5, H7 of O7
2. Restrained distances
 O009-H009
 0.85 with sigma of 0.01
 O00L-H00L
 0.85 with sigma of 0.01
 C6-C4
 1.53 with sigma of 0.02
 C5-C13
 1.53 with sigma of 0.02
 C9-C8
 1.53 with sigma of 0.02
 C1-C3
 1.53 with sigma of 0.02
 C02J-C035
 1.53 with sigma of 0.02
 C2-C7
 1.53 with sigma of 0.02
 C2-O5
 1.43 with sigma of 0.02
 O9-C8
 1.43 with sigma of 0.02
 O4-C6
 1.43 with sigma of 0.02
 O5-C2
 1.43 with sigma of 0.02
 C1-O7
 1.43 with sigma of 0.02
 C8-O9
 1.43 with sigma of 0.02
 C9-C8
 1.53 with sigma of 0.02
 C2-C7
 1.53 with sigma of 0.02
 C1-C3
 1.53 with sigma of 0.02
 C02J-H009
 1.86007 with sigma of 0.02
 Ni03-H009
 2.691536 with sigma of 0.02
 C5-H00L
 1.848625 with sigma of 0.02
 Ni04-H00L
 2.617007 with sigma of 0.02
3. Rigid bond restraints
 C2, O5, C7, C1, O7, C3, O9, C8, C9, O4, H4, C6, C4, H6A, H6B, H4A, H4B, H4C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(O9) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(O4)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(O5) \\sim Ueq,
Uanis(C2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 C2, O5, C7, O7, C1, C3, C4, O4, H4, C6, H6A, H6B, H4A, H4B, H4C, O9, C8, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Riding coordinates:
 O00A(H00A), O7(H7)
6.b Ternary CH refined with riding coordinates:
 O00C(H00C)
6.c Secondary CH2 refined with riding coordinates:
 C02J(H02E,H02J), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C6(H6A,H6B),
 C02U(H2AA,HF), C8(H8A,H8B)
6.d Me refined with riding coordinates:
 C02O(H02N,H02O,H02P), C02P(H02Q,H02R,H02S), C02R(H02U,H02V,H02W), C02W(H02Y,H,
 HA), C13(H13A,H13B,H13C), C020(H0AA,HB,HC), C028(H1AA,HD,HE), C035(H03A,H03B,
 H03C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C4(H4A,H4B,H4C), C033(H03D,H03E,H03F),
  C9(H9A,H9B,H9C)
6.e Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00U(H00U), C00X(H00X), C01C(H01C), C01G(H01G), C01J(H01J),
 C01L(H01L), C01O(H01O), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U),
 C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C02A(H02A), C02B(H02B),
 C02C(H02C), C02D(H02D), C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I),
 C02K(H02K), C02L(H02L), C02M(H02M), C02Q(H02T), C02V(H02X), C02X(H02Z),
 C02Z(H02), C014(H014), C015(H015), C016(H016), C019(H019), C022(H022),
 C023(H023), C026(H026), C027(H027), C031(H031)
6.f Idealised Me refined as rotating group:
 C01W(H01A,H01B,H01D), C010(H01E,H01F,H01H)
6.g Idealised tetrahedral OH refined as rotating group:
 O5(H5), O4(H4), O01H(H01I), O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.46543(4) 0.76316(2) 0.52072(3) 0.03270(18) Uani 1 1 d . . . . .
Ni02 Ni 0.33011(4) 0.70544(2) 0.41122(3) 0.03210(17) Uani 1 1 d . . . . .
Ni03 Ni 0.53417(5) 0.72856(2) 0.41245(3) 0.03462(18) Uani 1 1 d D . . . .
Ni04 Ni 0.38115(5) 0.80592(2) 0.38856(3) 0.03452(18) Uani 1 1 d D . . . .
O00A O 0.40003(19) 0.73942(9) 0.36401(11) 0.0338(5) Uani 1 1 d . . . . .
H00A H 0.3821 0.7329 0.3187 0.041 Uiso 1 1 d R . . . .
O00B O 0.3319(2) 0.63805(9) 0.37642(12) 0.0380(6) Uani 1 1 d . . . . .
O00C O 0.50295(19) 0.78849(9) 0.45176(11) 0.0348(6) Uani 1 1 d . . . . .
H00C H 0.5515 0.8131 0.4624 0.042 Uiso 1 1 calc R . . . .
O00D O 0.44970(19) 0.82794(9) 0.56210(12) 0.0361(6) Uani 1 1 d . . . . .
O00F O 0.21484(19) 0.71637(9) 0.33693(12) 0.0373(6) Uani 1 1 d . . . . .
O00G O 0.4450(2) 0.83341(11) 0.33225(14) 0.0495(7) Uani 1 1 d . . . . .
O00H O 0.53788(19) 0.67268(10) 0.36311(12) 0.0401(6) Uani 1 1 d . . . . .
O00I O 0.32554(19) 0.76886(9) 0.45361(12) 0.0347(6) Uani 1 1 d . . . . .
O00L O 0.3912(2) 0.87028(11) 0.43592(17) 0.0557(8) Uani 1 1 d D . . . .
H00L H 0.415(4) 0.8692(8) 0.4750(6) 0.083 Uiso 1 1 d DR . . . .
O007 O 0.46140(18) 0.70000(9) 0.48008(11) 0.0333(5) Uani 1 1 d . . . . .
O008 O 0.5980(2) 0.75399(10) 0.57645(12) 0.0405(6) Uani 1 1 d . . . . .
O009 O 0.5836(2) 0.77382(12) 0.35736(15) 0.0533(8) Uani 1 1 d D . . . .
H009 H 0.554(3) 0.7991(9) 0.3441(17) 0.080 Uiso 1 1 d DR . . . .
N00E N 0.6624(2) 0.71446(12) 0.47048(14) 0.0376(7) Uani 1 1 d . . . . .
N00J N 0.2552(3) 0.81879(11) 0.32521(15) 0.0400(7) Uani 1 1 d . . . . .
N00K N 0.4222(2) 0.73603(11) 0.58859(14) 0.0344(7) Uani 1 1 d . . . . .
N00M N 0.0749(2) 0.74387(12) 0.34074(17) 0.0439(8) Uani 1 1 d . . . . .
N00N N 0.2513(3) 0.55006(12) 0.45049(17) 0.0467(8) Uani 1 1 d . . . . .
N00P N 0.7327(2) 0.79636(13) 0.59514(16) 0.0440(8) Uani 1 1 d . . . . .
N00Q N 0.8085(3) 0.79743(14) 0.57343(17) 0.0479(9) Uani 1 1 d . . . . .
N00R N 0.3906(2) 0.84743(11) 0.64268(14) 0.0371(7) Uani 1 1 d . . . . .
N00T N 0.2640(2) 0.67500(11) 0.46643(14) 0.0354(7) Uani 1 1 d . . . . .
N00V N 0.2952(3) 0.56516(12) 0.40809(17) 0.0437(8) Uani 1 1 d . . . . .
N00W N 0.3450(2) 0.82218(12) 0.67737(15) 0.0399(7) Uani 1 1 d . . . . .
N011 N 0.0351(3) 0.78733(14) 0.34402(19) 0.0520(9) Uani 1 1 d . . . . .
C00O C 0.6847(3) 0.64167(14) 0.42209(18) 0.0397(9) Uani 1 1 d . . . . .
C00S C 0.5223(4) 0.57979(16) 0.5210(2) 0.0539(11) Uani 1 1 d . . . . .
H00S H 0.5420 0.5537 0.5028 0.065 Uiso 1 1 calc R . . . .
C00U C 0.2311(3) 0.82584(15) 0.4795(2) 0.0460(10) Uani 1 1 d . . . . .
H00U H 0.2576 0.8490 0.4605 0.055 Uiso 1 1 calc R . . . .
C00X C 0.7103(3) 0.67839(15) 0.46606(18) 0.0392(8) Uani 1 1 d . . . . .
H00X H 0.7696 0.6761 0.4957 0.047 Uiso 1 1 calc R . . . .
C00Y C 0.5997(3) 0.64048(14) 0.37267(18) 0.0385(8) Uani 1 1 d . . . . .
C00Z C 0.4776(3) 0.66050(14) 0.51418(17) 0.0356(8) Uani 1 1 d . . . . .
C01A C 0.3025(3) 0.61274(13) 0.41064(18) 0.0362(8) Uani 1 1 d . . . . .
C01B C 0.7876(3) 0.76937(16) 0.52281(19) 0.0433(9) Uani 1 1 d . . . . .
C01C C 0.5090(4) 0.57497(17) 0.5783(2) 0.0603(13) Uani 1 1 d . . . . .
H01C H 0.5194 0.5461 0.5996 0.072 Uiso 1 1 calc R . . . .
C01D C 0.2654(3) 0.62720(14) 0.45802(18) 0.0363(8) Uani 1 1 d . . . . .
C01E C 0.7056(3) 0.74804(15) 0.51579(18) 0.0401(9) Uani 1 1 d . . . . .
C01F C 0.3156(3) 0.87436(14) 0.26641(19) 0.0443(10) Uani 1 1 d . . . . .
C01G C 0.4717(4) 0.89791(16) 0.2771(2) 0.0556(12) Uani 1 1 d . . . . .
H01G H 0.5361 0.8943 0.2958 0.067 Uiso 1 1 calc R . . . .
C01I C 0.4176(3) 0.81751(13) 0.60474(16) 0.0332(8) Uani 1 1 d . . . . .
C01J C 0.5844(3) 0.60152(15) 0.3332(2) 0.0455(10) Uani 1 1 d . . . . .
H01J H 0.5284 0.5995 0.3002 0.055 Uiso 1 1 calc R . . . .
C01K C 0.3978(3) 0.77188(13) 0.62204(16) 0.0337(8) Uani 1 1 d . . . . .
C01L C 0.7478(3) 0.60477(16) 0.4289(2) 0.0475(10) Uani 1 1 d . . . . .
H01L H 0.8037 0.6056 0.4620 0.057 Uiso 1 1 calc R . . . .
C01M C 0.4633(3) 0.65692(14) 0.57263(18) 0.0392(8) Uani 1 1 d . . . . .
C01N C 0.6697(3) 0.76488(15) 0.56186(18) 0.0388(8) Uani 1 1 d . . . . .
C01O C 0.7457(4) 0.84160(19) 0.7728(2) 0.0561(12) Uani 1 1 d . . . . .
H01O H 0.7486 0.8525 0.8128 0.067 Uiso 1 1 calc R . . . .
C01P C 0.1616(3) 0.74951(14) 0.33535(17) 0.0377(8) Uani 1 1 d . . . . .
C01Q C 0.2992(3) 0.53668(14) 0.3577(2) 0.0477(10) Uani 1 1 d . . . . .
C01R C 0.5076(3) 0.62150(15) 0.4898(2) 0.0432(9) Uani 1 1 d . . . . .
H01R H 0.5182 0.6237 0.4509 0.052 Uiso 1 1 calc R . . . .
C01S C 0.2853(4) 0.90994(16) 0.2211(2) 0.0599(13) Uani 1 1 d . . . . .
H01S H 0.2213 0.9136 0.2010 0.072 Uiso 1 1 calc R . . . .
C01T C 0.4799(4) 0.61357(16) 0.6034(2) 0.0542(12) Uani 1 1 d . . . . .
H01T H 0.4708 0.6109 0.6428 0.065 Uiso 1 1 calc R . . . .
C01U C 0.6485(4) 0.56602(15) 0.3409(2) 0.0519(11) Uani 1 1 d . . . . .
H01U H 0.6361 0.5405 0.3132 0.062 Uiso 1 1 calc R . . . .
C01V C 0.4399(4) 0.93308(16) 0.2347(2) 0.0595(14) Uani 1 1 d . . . . .
H01V H 0.4823 0.9535 0.2250 0.071 Uiso 1 1 calc R . . . .
C01W C 0.8494(4) 0.76742(19) 0.4832(2) 0.0534(11) Uani 1 1 d . . . . .
H01A H 0.8569 0.7987 0.4685 0.080 Uiso 1 1 calc GR . . . .
H01B H 0.8222 0.7471 0.4477 0.080 Uiso 1 1 calc GR . . . .
H01D H 0.9096 0.7552 0.5073 0.080 Uiso 1 1 calc GR . . . .
C01X C 0.2449(3) 0.84833(14) 0.28016(18) 0.0434(9) Uani 1 1 d . . . . .
H01X H 0.1839 0.8530 0.2537 0.052 Uiso 1 1 calc R . . . .
C01Y C 0.7308(4) 0.56766(17) 0.3890(2) 0.0548(12) Uani 1 1 d . . . . .
H01Y H 0.7747 0.5434 0.3942 0.066 Uiso 1 1 calc R . . . .
C01Z C 0.4333(3) 0.69356(14) 0.60575(18) 0.0378(8) Uani 1 1 d . . . . .
H01Z H 0.4211 0.6854 0.6429 0.045 Uiso 1 1 calc R . . . .
C02A C 0.1271(3) 0.80623(19) 0.5367(2) 0.0562(12) Uani 1 1 d . . . . .
H02A H 0.0843 0.8153 0.5573 0.067 Uiso 1 1 calc R . . . .
C02B C 0.3451(5) 0.93876(17) 0.2059(2) 0.0681(16) Uani 1 1 d . . . . .
H02B H 0.3230 0.9625 0.1761 0.082 Uiso 1 1 calc R . . . .
C02C C 0.1507(3) 0.76035(17) 0.5347(2) 0.0478(10) Uani 1 1 d . . . . .
H02C H 0.1241 0.7379 0.5546 0.057 Uiso 1 1 calc R . . . .
C02D C 0.8222(4) 0.8237(2) 0.7620(2) 0.0622(14) Uani 1 1 d . . . . .
H02D H 0.8780 0.8214 0.7951 0.075 Uiso 1 1 calc R . . . .
C02E C 0.2132(3) 0.74550(15) 0.50403(18) 0.0383(8) Uani 1 1 d . . . . .
C02F C 0.2392(5) 0.4773(2) 0.2839(3) 0.0771(17) Uani 1 1 d . . . . .
H02F H 0.1946 0.4539 0.2675 0.092 Uiso 1 1 calc R . . . .
C02G C 0.0319(4) 0.6201(2) 0.3663(3) 0.0654(14) Uani 1 1 d . . . . .
H02G H 0.0429 0.5905 0.3518 0.078 Uiso 1 1 calc R . . . .
C02H C 0.2893(5) 0.9653(2) 0.6168(2) 0.0695(16) Uani 1 1 d . . . . .
H02H H 0.2312 0.9801 0.6085 0.083 Uiso 1 1 calc R . . . .
C02I C 0.0045(3) 0.70668(19) 0.4118(2) 0.0530(11) Uani 1 1 d . . . . .
H02I H -0.0031 0.7361 0.4286 0.064 Uiso 1 1 calc R . . . .
C02J C 0.6198(8) 0.7596(3) 0.3113(4) 0.140(5) Uani 1 1 d D . . . .
H02E H 0.6863 0.7549 0.3322 0.168 Uiso 1 1 calc R . . . .
H02J H 0.5936 0.7284 0.2988 0.168 Uiso 1 1 calc R . . . .
C02K C 0.3757(5) 0.51757(18) 0.2835(3) 0.0651(14) Uani 1 1 d . . . . .
H02K H 0.4235 0.5229 0.2657 0.078 Uiso 1 1 calc R . . . .
C02L C 0.3094(5) 0.4837(2) 0.2590(3) 0.0773(18) Uani 1 1 d . . . . .
H02L H 0.3127 0.4652 0.2252 0.093 Uiso 1 1 calc R . . . .
C02M C -0.0104(4) 0.6239(2) 0.4110(3) 0.0684(15) Uani 1 1 d . . . . .
H02M H -0.0307 0.5967 0.4265 0.082 Uiso 1 1 calc R . . . .
C02O C 0.2011(4) 0.58340(18) 0.5367(2) 0.0570(12) Uani 1 1 d . . . . .
H02N H 0.1964 0.6141 0.5540 0.085 Uiso 1 1 calc R . . . .
H02O H 0.1400 0.5690 0.5227 0.085 Uiso 1 1 calc R . . . .
H02P H 0.2427 0.5639 0.5685 0.085 Uiso 1 1 calc R . . . .
C02P C 0.0707(4) 0.87053(18) 0.3317(3) 0.0641(14) Uani 1 1 d . . . . .
H02Q H 0.0092 0.8741 0.3361 0.096 Uiso 1 1 calc R . . . .
H02R H 0.1157 0.8871 0.3653 0.096 Uiso 1 1 calc R . . . .
H02S H 0.0712 0.8834 0.2920 0.096 Uiso 1 1 calc R . . . .
C02Q C 0.8204(3) 0.80857(19) 0.7032(2) 0.0559(12) Uani 1 1 d . . . . .
H02T H 0.8737 0.7959 0.6961 0.067 Uiso 1 1 calc R . . . .
C02R C 0.8579(4) 0.8414(2) 0.5776(3) 0.0687(15) Uani 1 1 d . . . . .
H02U H 0.8653 0.8557 0.6180 0.103 Uiso 1 1 calc R . . . .
H02V H 0.9186 0.8357 0.5729 0.103 Uiso 1 1 calc R . . . .
H02W H 0.8228 0.8623 0.5448 0.103 Uiso 1 1 calc R . . . .
C02S C 0.0952(3) 0.81992(16) 0.3345(2) 0.0467(10) Uani 1 1 d . . . . .
C02V C 0.3683(6) 0.99167(19) 0.6227(3) 0.0782(19) Uani 1 1 d . . . . .
H02X H 0.3635 1.0244 0.6179 0.094 Uiso 1 1 calc R . . . .
C02W C -0.0637(3) 0.7915(2) 0.3157(3) 0.0683(15) Uani 1 1 d . . . . .
H02Y H -0.0946 0.7651 0.3280 0.102 Uiso 1 1 calc R . . . .
H H -0.0852 0.8205 0.3293 0.102 Uiso 1 1 calc R . . . .
HA H -0.0781 0.7919 0.2706 0.102 Uiso 1 1 calc R . . . .
C02X C 0.2322(4) 0.50439(18) 0.3327(3) 0.0623(13) Uani 1 1 d . . . . .
H02Z H 0.1818 0.5006 0.3485 0.075 Uiso 1 1 calc R . . . .
C02Y C 0.0443(3) 0.70314(16) 0.3647(2) 0.0455(10) Uani 1 1 d . . . . .
C02Z C 0.4530(5) 0.97071(19) 0.6355(3) 0.0753(18) Uani 1 1 d . . . . .
H02 H 0.5063 0.9890 0.6398 0.090 Uiso 1 1 calc R . . . .
C5 C 0.3589(8) 0.9144(3) 0.4196(4) 0.124(3) Uani 1 1 d D U . . .
H5A H 0.2970 0.9116 0.3889 0.149 Uiso 1 1 calc R . . . .
H5B H 0.3992 0.9290 0.3981 0.149 Uiso 1 1 calc R . . . .
C010 C 0.3141(4) 0.73946(16) 0.6971(2) 0.0486(10) Uani 1 1 d . . . . .
H01E H 0.2883 0.7144 0.6676 0.073 Uiso 1 1 calc GR . . . .
H01F H 0.2654 0.7530 0.7114 0.073 Uiso 1 1 calc GR . . . .
H01H H 0.3626 0.7269 0.7325 0.073 Uiso 1 1 calc GR . . . .
C012 C 0.2584(3) 0.77900(15) 0.47789(17) 0.0353(8) Uani 1 1 d . . . . .
C013 C 0.3536(3) 0.77603(14) 0.66620(17) 0.0367(8) Uani 1 1 d . . . . .
C13 C 0.3513(15) 0.9472(4) 0.4683(6) 0.240(10) Uani 1 1 d D U . . .
H13A H 0.3273 0.9770 0.4493 0.361 Uiso 1 1 calc R . . . .
H13B H 0.3094 0.9344 0.4892 0.361 Uiso 1 1 calc R . . . .
H13C H 0.4122 0.9519 0.4984 0.361 Uiso 1 1 calc R . . . .
C014 C 0.3717(4) 0.54345(15) 0.3340(2) 0.0511(11) Uani 1 1 d . . . . .
H014 H 0.4183 0.5656 0.3522 0.061 Uiso 1 1 calc R . . . .
C015 C 0.6611(3) 0.82990(17) 0.6661(2) 0.0499(10) Uani 1 1 d . . . . .
H015 H 0.6052 0.8325 0.6331 0.060 Uiso 1 1 calc R . . . .
C016 C 0.6652(3) 0.84359(19) 0.7254(2) 0.0537(11) Uani 1 1 d . . . . .
H016 H 0.6110 0.8545 0.7331 0.064 Uiso 1 1 calc R . . . .
C017 C 0.3819(3) 0.89688(14) 0.63584(18) 0.0424(9) Uani 1 1 d . . . . .
C018 C 0.4113(3) 0.86735(14) 0.29316(19) 0.0456(10) Uani 1 1 d . . . . .
C019 C 0.2961(4) 0.91754(18) 0.6230(2) 0.0537(11) Uani 1 1 d . . . . .
H019 H 0.2428 0.8992 0.6185 0.064 Uiso 1 1 calc R . . . .
C020 C 0.2852(4) 0.50581(18) 0.4815(3) 0.0618(13) Uani 1 1 d . . . . .
H0AA H 0.2901 0.4829 0.4508 0.093 Uiso 1 1 calc R . . . .
HB H 0.3458 0.5106 0.5119 0.093 Uiso 1 1 calc R . . . .
HC H 0.2421 0.4945 0.5025 0.093 Uiso 1 1 calc R . . . .
C022 C 0.0589(3) 0.66054(17) 0.3421(2) 0.0526(11) Uani 1 1 d . . . . .
H022 H 0.0871 0.6585 0.3103 0.063 Uiso 1 1 calc R . . . .
C023 C 0.2221(3) 0.69576(15) 0.50040(19) 0.0405(9) Uani 1 1 d . . . . .
H023 H 0.1952 0.6770 0.5246 0.049 Uiso 1 1 calc R . . . .
C024 C 0.2380(3) 0.58826(15) 0.4831(2) 0.0433(9) Uani 1 1 d . . . . .
C025 C 0.7386(3) 0.81267(15) 0.65566(19) 0.0429(9) Uani 1 1 d . . . . .
C026 C 0.4606(4) 0.92253(17) 0.6422(2) 0.0569(12) Uani 1 1 d . . . . .
H026 H 0.5189 0.9077 0.6510 0.068 Uiso 1 1 calc R . . . .
C027 C 0.1665(3) 0.83874(17) 0.5083(2) 0.0533(11) Uani 1 1 d . . . . .
H027 H 0.1494 0.8704 0.5084 0.064 Uiso 1 1 calc R . . . .
C028 C 0.3457(4) 0.84095(16) 0.73756(19) 0.0498(10) Uani 1 1 d . . . . .
H1AA H 0.3386 0.8748 0.7346 0.075 Uiso 1 1 calc R . . . .
HD H 0.2949 0.8274 0.7496 0.075 Uiso 1 1 calc R . . . .
HE H 0.4043 0.8332 0.7687 0.075 Uiso 1 1 calc R . . . .
C029 C 0.1725(3) 0.79855(14) 0.33052(18) 0.0399(9) Uani 1 1 d . . . . .
C031 C -0.0240(4) 0.6664(2) 0.4337(3) 0.0683(15) Uani 1 1 d . . . . .
H031 H -0.0533 0.6683 0.4649 0.082 Uiso 1 1 calc R . . . .
C035 C 0.6146(11) 0.7814(5) 0.2595(4) 0.187(7) Uani 1 1 d D . . . .
H03A H 0.6465 0.7631 0.2359 0.281 Uiso 1 1 calc R . . . .
H03B H 0.5499 0.7852 0.2351 0.281 Uiso 1 1 calc R . . . .
H03C H 0.6437 0.8119 0.2690 0.281 Uiso 1 1 calc R . . . .
Cl03 Cl 0.0238(2) 0.69240(16) 0.63377(15) 0.1611(15) Uani 1 1 d . . . . .
O1 O 0.0072(7) 0.6747(5) 0.6859(3) 0.245(7) Uani 1 1 d . . . . .
O2 O -0.0527(6) 0.6795(5) 0.5814(3) 0.212(5) Uani 1 1 d . . . . .
O6 O 0.1054(5) 0.6720(3) 0.6247(5) 0.181(4) Uani 1 1 d . . . . .
O8 O 0.0320(8) 0.7408(4) 0.6419(8) 0.245(6) Uani 1 1 d . . . . .
Cl05 Cl 0.8266(2) 0.89673(8) 0.39035(14) 0.1247(9) Uani 1 1 d . . . . .
O3 O 0.8201(7) 0.9352(3) 0.4234(7) 0.255(7) Uani 1 1 d . . . . .
O13 O 0.9020(6) 0.8712(2) 0.4266(4) 0.156(3) Uani 1 1 d . . . . .
O032 O 0.7447(10) 0.8717(5) 0.3825(6) 0.258(7) Uani 1 1 d . . . . .
O034 O 0.8458(9) 0.9064(6) 0.3380(6) 0.308(10) Uani 1 1 d . . . . .
O7 O 0.0687(9) 0.6084(5) 0.1214(6) 0.261(6) Uani 1 1 d D U . . .
H7 H 0.0459 0.5819 0.1219 0.391 Uiso 1 1 d R . . . .
C1 C 0.0966(10) 0.6279(6) 0.1832(7) 0.222(7) Uani 1 1 d D U . . .
H1A H 0.0457 0.6449 0.1919 0.266 Uiso 1 1 calc R . . . .
H1B H 0.1504 0.6487 0.1901 0.266 Uiso 1 1 calc R . . . .
C3 C 0.1208(13) 0.5845(6) 0.2209(8) 0.252(9) Uani 1 1 d D U . . .
H3A H 0.1414 0.5925 0.2649 0.378 Uiso 1 1 calc R . . . .
H3B H 0.0665 0.5644 0.2121 0.378 Uiso 1 1 calc R . . . .
H3C H 0.1702 0.5682 0.2103 0.378 Uiso 1 1 calc R . . . .
O5 O 0.0208(7) 0.4674(4) 0.4382(5) 0.195(4) Uani 1 1 d D U . . .
H5 H 0.0634 0.4869 0.4436 0.293 Uiso 1 1 calc GR . . . .
C2 C -0.0174(14) 0.4603(6) 0.3790(6) 0.220(7) Uani 1 1 d D U . . .
H2A H -0.0614 0.4865 0.3675 0.265 Uiso 1 1 calc R . . . .
H2B H -0.0561 0.4327 0.3788 0.265 Uiso 1 1 calc R . . . .
C7 C 0.0081(11) 0.4533(6) 0.3197(7) 0.210(7) Uani 1 1 d D U . . .
H7A H -0.0480 0.4491 0.2848 0.314 Uiso 1 1 calc R . . . .
H7B H 0.0417 0.4806 0.3123 0.314 Uiso 1 1 calc R . . . .
H7C H 0.0471 0.4257 0.3239 0.314 Uiso 1 1 calc R . . . .
O4 O 0.8698(9) 0.6128(6) 0.6724(7) 0.257(6) Uani 1 1 d D U . . .
H4 H 0.8682 0.6228 0.7067 0.386 Uiso 1 1 calc GR U . . .
C4 C 0.7420(8) 0.6600(5) 0.6533(7) 0.176(5) Uani 1 1 d D U . . .
H4A H 0.6812 0.6680 0.6251 0.264 Uiso 1 1 calc R U . . .
H4B H 0.7361 0.6505 0.6933 0.264 Uiso 1 1 calc R U . . .
H4C H 0.7828 0.6870 0.6590 0.264 Uiso 1 1 calc R U . . .
C6 C 0.7818(11) 0.6205(5) 0.6263(8) 0.198(6) Uani 1 1 d D U . . .
H6A H 0.7424 0.5925 0.6207 0.238 Uiso 1 1 calc R U . . .
H6B H 0.7895 0.6292 0.5861 0.238 Uiso 1 1 calc R U . . .
O01H O 0.6475(4) 0.85436(18) 0.4691(2) 0.0947(15) Uani 1 1 d . . . . .
H01I H 0.6599 0.8501 0.4360 0.142 Uiso 1 1 calc GR . . . .
C02U C 0.6227(7) 0.9010(3) 0.4728(5) 0.127(4) Uani 1 1 d . . . . .
H2AA H 0.5634 0.9075 0.4407 0.153 Uiso 1 1 calc R . . . .
HF H 0.6701 0.9216 0.4654 0.153 Uiso 1 1 calc R . . . .
C033 C 0.6139(7) 0.9103(3) 0.5348(4) 0.112(3) Uani 1 1 d . . . . .
H03D H 0.5966 0.9429 0.5373 0.168 Uiso 1 1 calc R . . . .
H03E H 0.5664 0.8901 0.5418 0.168 Uiso 1 1 calc R . . . .
H03F H 0.6729 0.9042 0.5664 0.168 Uiso 1 1 calc R . . . .
O9 O 0.1349(17) 0.9837(5) 0.2830(8) 0.299(8) Uani 1 1 d D U . . .
H9 H 0.1151 0.9911 0.3123 0.449 Uiso 1 1 calc GR . . A 1
C8 C 0.1561(15) 1.0255(6) 0.2540(8) 0.251(9) Uani 1 1 d D U . . .
H8A H 0.1104 1.0505 0.2511 0.301 Uiso 1 1 calc R . . . .
H8B H 0.1624 1.0193 0.2127 0.301 Uiso 1 1 calc R . . . .
C9 C 0.2460(16) 1.0356(7) 0.3010(8) 0.270(10) Uani 1 1 d D U . . .
H9A H 0.2725 1.0638 0.2893 0.406 Uiso 1 1 calc R . . . .
H9B H 0.2367 1.0403 0.3414 0.406 Uiso 1 1 calc R . . . .
H9C H 0.2880 1.0095 0.3034 0.406 Uiso 1 1 calc R . . . .


_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
Ni01 O00C 1.969(3) . ?
Ni01 O00D 2.137(3) . ?
Ni01 O00I 2.216(3) . ?
Ni01 O007 2.033(3) . ?
Ni01 O008 2.048(3) . ?
Ni01 N00K 2.015(3) . ?
Ni02 O00A 1.989(3) . ?
Ni02 O00B 2.100(3) . ?
Ni02 O00F 2.055(3) . ?
Ni02 O00I 2.077(3) . ?
Ni02 O007 2.136(3) . ?
Ni02 N00T 2.036(3) . ?
Ni03 O00A 2.029(3) . ?
Ni03 O00C 2.066(3) . ?
Ni03 O00H 1.973(3) . ?
Ni03 O007 2.309(3) . ?
Ni03 O009 2.103(3) . ?
Ni03 N00E 2.038(3) . ?
Ni04 O00A 2.040(3) . ?
Ni04 O00C 2.033(3) . ?
Ni04 O00G 1.997(3) . ?
Ni04 O00I 2.196(3) . ?
Ni04 O00L 2.126(3) . ?
Ni04 N00J 2.051(4) . ?
O00A H00A 1.0001 . ?
O00B C01A 1.246(5) . ?
O00C H00C 1.0000 . ?
O00D C01I 1.250(5) . ?
O00F C01P 1.247(5) . ?
O00G C018 1.315(5) . ?
O00H C00Y 1.293(5) . ?
O00I C012 1.338(5) . ?
O00L H00L 0.851(9) . ?
O00L C5 1.374(9) . ?
O007 C00Z 1.356(5) . ?
O008 C01N 1.277(5) . ?
O009 H009 0.865(10) . ?
O009 C02J 1.387(7) . ?
N00E C00X 1.292(5) . ?
N00E C01E 1.419(5) . ?
N00J C01X 1.304(5) . ?
N00J C029 1.430(6) . ?
N00K C01K 1.399(5) . ?
N00K C01Z 1.280(5) . ?
N00M N011 1.404(5) . ?
N00M C01P 1.376(5) . ?
N00M C02Y 1.432(6) . ?
N00N N00V 1.403(5) . ?
N00N C020 1.472(6) . ?
N00N C024 1.377(6) . ?
N00P N00Q 1.392(5) . ?
N00P C01N 1.369(5) . ?
N00P C025 1.431(5) . ?
N00Q C01B 1.362(6) . ?
N00Q C02R 1.462(6) . ?
N00R N00W 1.405(5) . ?
N00R C01I 1.370(5) . ?
N00R C017 1.435(5) . ?
N00T C01D 1.391(5) . ?
N00T C023 1.292(5) . ?
N00V C01A 1.375(5) . ?
N00V C01Q 1.426(6) . ?
N00W C013 1.368(5) . ?
N00W C028 1.469(5) . ?
N011 C02S 1.376(6) . ?
N011 C02W 1.452(6) . ?
C00O C00X 1.425(6) . ?
C00O C00Y 1.433(6) . ?
C00O C01L 1.410(6) . ?
C00S H00S 0.9500 . ?
C00S C01C 1.386(7) . ?
C00S C01R 1.378(6) . ?
C00U H00U 0.9500 . ?
C00U C012 1.416(6) . ?
C00U C027 1.393(7) . ?
C00X H00X 0.9500 . ?
C00Y C01J 1.412(6) . ?
C00Z C01M 1.416(6) . ?
C00Z C01R 1.392(6) . ?
C01A C01D 1.426(6) . ?
C01B C01E 1.360(6) . ?
C01B C01W 1.493(6) . ?
C01C H01C 0.9500 . ?
C01C C01T 1.385(7) . ?
C01D C024 1.381(6) . ?
C01E C01N 1.410(6) . ?
C01F C01S 1.426(6) . ?
C01F C01X 1.427(6) . ?
C01F C018 1.413(7) . ?
C01G H01G 0.9500 . ?
C01G C01V 1.380(7) . ?
C01G C018 1.403(7) . ?
C01I C01K 1.431(5) . ?
C01J H01J 0.9500 . ?
C01J C01U 1.389(6) . ?
C01K C013 1.377(6) . ?
C01L H01L 0.9500 . ?
C01L C01Y 1.374(7) . ?
C01M C01T 1.416(6) . ?
C01M C01Z 1.450(6) . ?
C01O H01O 0.9500 . ?
C01O C02D 1.368(7) . ?
C01O C016 1.365(6) . ?
C01P C029 1.430(6) . ?
C01Q C02X 1.371(7) . ?
C01Q C014 1.386(7) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C02B 1.355(8) . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C01Y 1.389(7) . ?
C01V H01V 0.9500 . ?
C01V C02B 1.402(9) . ?
C01W H01A 0.9800 . ?
C01W H01B 0.9800 . ?
C01W H01D 0.9800 . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C02A H02A 0.9500 . ?
C02A C02C 1.375(7) . ?
C02A C027 1.377(8) . ?
C02B H02B 0.9500 . ?
C02C H02C 0.9500 . ?
C02C C02E 1.409(6) . ?
C02D H02D 0.9500 . ?
C02D C02Q 1.398(7) . ?
C02E C012 1.419(6) . ?
C02E C023 1.444(6) . ?
C02F H02F 0.9500 . ?
C02F C02L 1.370(9) . ?
C02F C02X 1.388(8) . ?
C02G H02G 0.9500 . ?
C02G C02M 1.367(9) . ?
C02G C022 1.403(7) . ?
C02H H02H 0.9500 . ?
C02H C02V 1.396(10) . ?
C02H C019 1.385(7) . ?
C02I H02I 0.9500 . ?
C02I C02Y 1.389(7) . ?
C02I C031 1.385(8) . ?
C02J H02E 0.9900 . ?
C02J H02J 0.9900 . ?
C02J C035 1.315(10) . ?
C02K H02K 0.9500 . ?
C02K C02L 1.394(9) . ?
C02K C014 1.386(7) . ?
C02L H02L 0.9500 . ?
C02M H02M 0.9500 . ?
C02M C031 1.368(9) . ?
C02O H02N 0.9800 . ?
C02O H02O 0.9800 . ?
C02O H02P 0.9800 . ?
C02O C024 1.499(6) . ?
C02P H02Q 0.9800 . ?
C02P H02R 0.9800 . ?
C02P H02S 0.9800 . ?
C02P C02S 1.502(6) . ?
C02Q H02T 0.9500 . ?
C02Q C025 1.383(6) . ?
C02R H02U 0.9800 . ?
C02R H02V 0.9800 . ?
C02R H02W 0.9800 . ?
C02S C029 1.358(6) . ?
C02V H02X 0.9500 . ?
C02V C02Z 1.374(10) . ?
C02W H02Y 0.9800 . ?
C02W H 0.9800 . ?
C02W HA 0.9800 . ?
C02X H02Z 0.9500 . ?
C02Y C022 1.375(7) . ?
C02Z H02 0.9500 . ?
C02Z C026 1.397(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C13 1.487(11) . ?
C010 H01E 0.9800 . ?
C010 H01F 0.9800 . ?
C010 H01H 0.9800 . ?
C010 C013 1.493(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C016 1.389(6) . ?
C015 C025 1.369(6) . ?
C016 H016 0.9500 . ?
C017 C019 1.385(7) . ?
C017 C026 1.381(7) . ?
C019 H019 0.9500 . ?
C020 H0AA 0.9800 . ?
C020 HB 0.9800 . ?
C020 HC 0.9800 . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C028 H1AA 0.9800 . ?
C028 HD 0.9800 . ?
C028 HE 0.9800 . ?
C031 H031 0.9500 . ?
C035 H03A 0.9800 . ?
C035 H03B 0.9800 . ?
C035 H03C 0.9800 . ?
Cl03 O1 1.385(8) . ?
Cl03 O2 1.437(9) . ?
Cl03 O6 1.450(9) . ?
Cl03 O8 1.406(11) . ?
Cl05 O3 1.359(9) . ?
Cl05 O13 1.401(8) . ?
Cl05 O032 1.407(11) . ?
Cl05 O034 1.341(9) . ?
O7 H7 0.8399 . ?
O7 C1 1.452(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C3 1.495(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O5 H5 0.8400 . ?
O5 C2 1.309(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C7 1.528(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O4 H4 0.8400 . ?
O4 C6 1.445(13) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C6 1.505(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O01H H01I 0.8400 . ?
O01H C02U 1.405(10) . ?
C02U H2AA 0.9900 . ?
C02U HF 0.9900 . ?
C02U C033 1.482(12) . ?
C033 H03D 0.9800 . ?
C033 H03E 0.9800 . ?
C033 H03F 0.9800 . ?
O9 H9 0.8400 . ?
O9 C8 1.457(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.487(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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
O00C Ni01 O00D 97.30(10) . . ?
O00C Ni01 O00I 83.04(11) . . ?
O00C Ni01 O007 86.84(10) . . ?
O00C Ni01 O008 93.81(12) . . ?
O00C Ni01 N00K 177.50(13) . . ?
O00D Ni01 O00I 91.35(10) . . ?
O007 Ni01 O00D 171.94(11) . . ?
O007 Ni01 O00I 82.26(10) . . ?
O007 Ni01 O008 92.97(11) . . ?
O008 Ni01 O00D 93.65(11) . . ?
O008 Ni01 O00I 174.40(10) . . ?
N00K Ni01 O00D 83.88(12) . . ?
N00K Ni01 O00I 94.74(12) . . ?
N00K Ni01 O007 91.72(12) . . ?
N00K Ni01 O008 88.31(12) . . ?
O00A Ni02 O00B 100.38(10) . . ?
O00A Ni02 O00F 86.96(11) . . ?
O00A Ni02 O00I 85.30(11) . . ?
O00A Ni02 O007 83.88(10) . . ?
O00A Ni02 N00T 174.43(12) . . ?
O00B Ni02 O007 95.20(10) . . ?
O00F Ni02 O00B 86.48(11) . . ?
O00F Ni02 O00I 96.00(11) . . ?
O00F Ni02 O007 170.84(11) . . ?
O00I Ni02 O00B 173.94(10) . . ?
O00I Ni02 O007 83.23(10) . . ?
N00T Ni02 O00B 84.30(12) . . ?
N00T Ni02 O00F 96.41(12) . . ?
N00T Ni02 O00I 89.92(12) . . ?
N00T Ni02 O007 92.73(11) . . ?
O00A Ni03 O00C 77.14(11) . . ?
O00A Ni03 O007 78.72(10) . . ?
O00A Ni03 O009 93.91(12) . . ?
O00A Ni03 N00E 172.21(12) . . ?
O00C Ni03 O007 77.70(10) . . ?
O00C Ni03 O009 85.00(12) . . ?
O00H Ni03 O00A 91.02(11) . . ?
O00H Ni03 O00C 168.13(12) . . ?
O00H Ni03 O007 101.08(11) . . ?
O00H Ni03 O009 95.07(13) . . ?
O00H Ni03 N00E 90.89(13) . . ?
O009 Ni03 O007 162.30(12) . . ?
N00E Ni03 O00C 100.96(12) . . ?
N00E Ni03 O007 93.51(11) . . ?
N00E Ni03 O009 93.43(14) . . ?
O00A Ni04 O00I 81.07(10) . . ?
O00A Ni04 O00L 164.39(13) . . ?
O00A Ni04 N00J 99.11(12) . . ?
O00C Ni04 O00A 77.65(11) . . ?
O00C Ni04 O00I 82.12(10) . . ?
O00C Ni04 O00L 87.09(12) . . ?
O00C Ni04 N00J 175.96(12) . . ?
O00G Ni04 O00A 93.36(12) . . ?
O00G Ni04 O00C 91.73(12) . . ?
O00G Ni04 O00I 172.44(12) . . ?
O00G Ni04 O00L 90.32(14) . . ?
O00G Ni04 N00J 90.87(14) . . ?
O00L Ni04 O00I 93.74(12) . . ?
N00J Ni04 O00I 95.04(12) . . ?
N00J Ni04 O00L 95.99(14) . . ?
Ni02 O00A Ni03 104.52(11) . . ?
Ni02 O00A Ni04 99.76(11) . . ?
Ni02 O00A H00A 116.2 . . ?
Ni03 O00A Ni04 101.55(12) . . ?
Ni03 O00A H00A 116.2 . . ?
Ni04 O00A H00A 116.2 . . ?
C01A O00B Ni02 104.9(2) . . ?
Ni01 O00C Ni03 101.40(11) . . ?
Ni01 O00C Ni04 103.16(13) . . ?
Ni01 O00C H00C 116.4 . . ?
Ni03 O00C H00C 116.4 . . ?
Ni04 O00C Ni03 100.55(11) . . ?
Ni04 O00C H00C 116.4 . . ?
C01I O00D Ni01 104.8(2) . . ?
C01P O00F Ni02 121.8(2) . . ?
C018 O00G Ni04 124.1(3) . . ?
C00Y O00H Ni03 129.6(3) . . ?
Ni02 O00I Ni01 95.26(10) . . ?
Ni02 O00I Ni04 92.27(10) . . ?
Ni04 O00I Ni01 90.55(10) . . ?
C012 O00I Ni01 115.5(2) . . ?
C012 O00I Ni02 121.5(2) . . ?
C012 O00I Ni04 132.6(2) . . ?
Ni04 O00L H00L 115.9(14) . . ?
C5 O00L Ni04 135.0(4) . . ?
C5 O00L H00L 108.7(14) . . ?
Ni01 O007 Ni02 99.09(11) . . ?
Ni01 O007 Ni03 91.76(10) . . ?
Ni02 O007 Ni03 91.20(9) . . ?
C00Z O007 Ni01 121.1(2) . . ?
C00Z O007 Ni02 116.5(2) . . ?
C00Z O007 Ni03 129.8(2) . . ?
C01N O008 Ni01 124.8(3) . . ?
Ni03 O009 H009 118.7(17) . . ?
C02J O009 Ni03 124.5(4) . . ?
C02J O009 H009 106.1(17) . . ?
C00X N00E Ni03 124.3(3) . . ?
C00X N00E C01E 117.2(3) . . ?
C01E N00E Ni03 118.2(3) . . ?
C01X N00J Ni04 122.1(3) . . ?
C01X N00J C029 115.9(4) . . ?
C029 N00J Ni04 121.9(2) . . ?
C01K N00K Ni01 109.6(2) . . ?
C01Z N00K Ni01 124.1(3) . . ?
C01Z N00K C01K 124.9(3) . . ?
N011 N00M C02Y 120.9(4) . . ?
C01P N00M N011 110.1(3) . . ?
C01P N00M C02Y 124.5(4) . . ?
N00V N00N C020 115.3(4) . . ?
C024 N00N N00V 107.7(3) . . ?
C024 N00N C020 121.5(4) . . ?
N00Q N00P C025 121.4(3) . . ?
C01N N00P N00Q 109.8(3) . . ?
C01N N00P C025 125.1(4) . . ?
N00P N00Q C02R 117.7(4) . . ?
C01B N00Q N00P 106.4(3) . . ?
C01B N00Q C02R 123.5(4) . . ?
N00W N00R C017 121.9(3) . . ?
C01I N00R N00W 109.0(3) . . ?
C01I N00R C017 126.3(3) . . ?
C01D N00T Ni02 108.1(2) . . ?
C023 N00T Ni02 126.9(3) . . ?
C023 N00T C01D 124.8(4) . . ?
N00N N00V C01Q 121.5(3) . . ?
C01A N00V N00N 109.2(3) . . ?
C01A N00V C01Q 125.8(3) . . ?
N00R N00W C028 118.0(3) . . ?
C013 N00W N00R 107.8(3) . . ?
C013 N00W C028 123.9(3) . . ?
N00M N011 C02W 117.3(4) . . ?
C02S N011 N00M 106.2(4) . . ?
C02S N011 C02W 121.7(4) . . ?
C00X C00O C00Y 123.7(4) . . ?
C01L C00O C00X 116.9(4) . . ?
C01L C00O C00Y 119.4(4) . . ?
C01C C00S H00S 119.2 . . ?
C01R C00S H00S 119.2 . . ?
C01R C00S C01C 121.6(4) . . ?
C012 C00U H00U 119.2 . . ?
C027 C00U H00U 119.2 . . ?
C027 C00U C012 121.6(4) . . ?
N00E C00X C00O 127.8(4) . . ?
N00E C00X H00X 116.1 . . ?
C00O C00X H00X 116.1 . . ?
O00H C00Y C00O 123.6(4) . . ?
O00H C00Y C01J 119.6(4) . . ?
C01J C00Y C00O 116.8(4) . . ?
O007 C00Z C01M 123.0(4) . . ?
O007 C00Z C01R 118.3(3) . . ?
C01R C00Z C01M 118.7(4) . . ?
O00B C01A N00V 126.6(4) . . ?
O00B C01A C01D 127.2(4) . . ?
N00V C01A C01D 106.1(3) . . ?
N00Q C01B C01W 120.4(4) . . ?
C01E C01B N00Q 109.6(4) . . ?
C01E C01B C01W 130.0(4) . . ?
C00S C01C H01C 121.1 . . ?
C00S C01C C01T 117.8(4) . . ?
C01T C01C H01C 121.1 . . ?
N00T C01D C01A 114.8(3) . . ?
C024 C01D N00T 136.7(4) . . ?
C024 C01D C01A 108.5(4) . . ?
C01B C01E N00E 126.7(4) . . ?
C01B C01E C01N 108.2(4) . . ?
C01N C01E N00E 125.1(4) . . ?
C01S C01F C01X 115.9(5) . . ?
C018 C01F C01S 118.5(5) . . ?
C018 C01F C01X 125.6(4) . . ?
C01V C01G H01G 119.2 . . ?
C01V C01G C018 121.7(6) . . ?
C018 C01G H01G 119.2 . . ?
O00D C01I N00R 127.1(4) . . ?
O00D C01I C01K 126.9(4) . . ?
N00R C01I C01K 105.9(3) . . ?
C00Y C01J H01J 118.9 . . ?
C01U C01J C00Y 122.2(4) . . ?
C01U C01J H01J 118.9 . . ?
N00K C01K C01I 114.5(3) . . ?
C013 C01K N00K 137.1(4) . . ?
C013 C01K C01I 108.3(3) . . ?
C00O C01L H01L 119.0 . . ?
C01Y C01L C00O 122.0(5) . . ?
C01Y C01L H01L 119.0 . . ?
C00Z C01M C01T 118.2(4) . . ?
C00Z C01M C01Z 126.8(4) . . ?
C01T C01M C01Z 114.9(4) . . ?
O008 C01N N00P 122.1(4) . . ?
O008 C01N C01E 132.0(4) . . ?
N00P C01N C01E 105.7(4) . . ?
C02D C01O H01O 120.5 . . ?
C016 C01O H01O 120.5 . . ?
C016 C01O C02D 119.0(4) . . ?
O00F C01P N00M 122.9(4) . . ?
O00F C01P C029 131.9(4) . . ?
N00M C01P C029 105.1(4) . . ?
C02X C01Q N00V 120.8(4) . . ?
C02X C01Q C014 121.2(5) . . ?
C014 C01Q N00V 118.0(4) . . ?
C00S C01R C00Z 121.3(4) . . ?
C00S C01R H01R 119.3 . . ?
C00Z C01R H01R 119.3 . . ?
C01F C01S H01S 119.0 . . ?
C02B C01S C01F 122.0(6) . . ?
C02B C01S H01S 119.0 . . ?
C01C C01T C01M 122.3(4) . . ?
C01C C01T H01T 118.8 . . ?
C01M C01T H01T 118.8 . . ?
C01J C01U H01U 119.8 . . ?
C01J C01U C01Y 120.4(4) . . ?
C01Y C01U H01U 119.8 . . ?
C01G C01V H01V 119.9 . . ?
C01G C01V C02B 120.2(5) . . ?
C02B C01V H01V 119.9 . . ?
C01B C01W H01A 109.5 . . ?
C01B C01W H01B 109.5 . . ?
C01B C01W H01D 109.5 . . ?
H01A C01W H01B 109.5 . . ?
H01A C01W H01D 109.5 . . ?
H01B C01W H01D 109.5 . . ?
N00J C01X C01F 126.8(4) . . ?
N00J C01X H01X 116.6 . . ?
C01F C01X H01X 116.6 . . ?
C01L C01Y C01U 119.2(4) . . ?
C01L C01Y H01Y 120.4 . . ?
C01U C01Y H01Y 120.4 . . ?
N00K C01Z C01M 124.8(4) . . ?
N00K C01Z H01Z 117.6 . . ?
C01M C01Z H01Z 117.6 . . ?
C02C C02A H02A 120.6 . . ?
C02C C02A C027 118.8(4) . . ?
C027 C02A H02A 120.6 . . ?
C01S C02B C01V 119.3(5) . . ?
C01S C02B H02B 120.4 . . ?
C01V C02B H02B 120.4 . . ?
C02A C02C H02C 118.9 . . ?
C02A C02C C02E 122.2(4) . . ?
C02E C02C H02C 118.9 . . ?
C01O C02D H02D 119.2 . . ?
C01O C02D C02Q 121.6(5) . . ?
C02Q C02D H02D 119.2 . . ?
C02C C02E C012 119.4(4) . . ?
C02C C02E C023 114.8(4) . . ?
C012 C02E C023 125.7(4) . . ?
C02L C02F H02F 119.4 . . ?
C02L C02F C02X 121.2(6) . . ?
C02X C02F H02F 119.4 . . ?
C02M C02G H02G 120.3 . . ?
C02M C02G C022 119.3(6) . . ?
C022 C02G H02G 120.3 . . ?
C02V C02H H02H 120.2 . . ?
C019 C02H H02H 120.2 . . ?
C019 C02H C02V 119.6(6) . . ?
C02Y C02I H02I 120.8 . . ?
C031 C02I H02I 120.8 . . ?
C031 C02I C02Y 118.5(5) . . ?
O009 C02J H02E 105.4 . . ?
O009 C02J H02J 105.4 . . ?
H02E C02J H02J 106.0 . . ?
C035 C02J O009 127.5(7) . . ?
C035 C02J H02E 105.4 . . ?
C035 C02J H02J 105.4 . . ?
C02L C02K H02K 120.1 . . ?
C014 C02K H02K 120.1 . . ?
C014 C02K C02L 119.7(5) . . ?
C02F C02L C02K 119.6(5) . . ?
C02F C02L H02L 120.2 . . ?
C02K C02L H02L 120.2 . . ?
C02G C02M H02M 119.5 . . ?
C02G C02M C031 120.9(6) . . ?
C031 C02M H02M 119.5 . . ?
H02N C02O H02O 109.5 . . ?
H02N C02O H02P 109.5 . . ?
H02O C02O H02P 109.5 . . ?
C024 C02O H02N 109.5 . . ?
C024 C02O H02O 109.5 . . ?
C024 C02O H02P 109.5 . . ?
H02Q C02P H02R 109.5 . . ?
H02Q C02P H02S 109.5 . . ?
H02R C02P H02S 109.5 . . ?
C02S C02P H02Q 109.5 . . ?
C02S C02P H02R 109.5 . . ?
C02S C02P H02S 109.5 . . ?
C02D C02Q H02T 121.0 . . ?
C025 C02Q C02D 117.9(5) . . ?
C025 C02Q H02T 121.0 . . ?
N00Q C02R H02U 109.5 . . ?
N00Q C02R H02V 109.5 . . ?
N00Q C02R H02W 109.5 . . ?
H02U C02R H02V 109.5 . . ?
H02U C02R H02W 109.5 . . ?
H02V C02R H02W 109.5 . . ?
N011 C02S C02P 119.9(4) . . ?
C029 C02S N011 109.7(4) . . ?
C029 C02S C02P 130.4(5) . . ?
C02H C02V H02X 119.6 . . ?
C02Z C02V C02H 120.7(5) . . ?
C02Z C02V H02X 119.6 . . ?
N011 C02W H02Y 109.5 . . ?
N011 C02W H 109.5 . . ?
N011 C02W HA 109.5 . . ?
H02Y C02W H 109.5 . . ?
H02Y C02W HA 109.5 . . ?
H C02W HA 109.5 . . ?
C01Q C02X C02F 118.8(5) . . ?
C01Q C02X H02Z 120.6 . . ?
C02F C02X H02Z 120.6 . . ?
C02I C02Y N00M 120.3(4) . . ?
C022 C02Y N00M 118.6(4) . . ?
C022 C02Y C02I 121.0(5) . . ?
C02V C02Z H02 120.0 . . ?
C02V C02Z C026 120.1(6) . . ?
C026 C02Z H02 120.0 . . ?
O00L C5 H5A 107.5 . . ?
O00L C5 H5B 107.5 . . ?
O00L C5 C13 119.4(9) . . ?
H5A C5 H5B 107.0 . . ?
C13 C5 H5A 107.5 . . ?
C13 C5 H5B 107.5 . . ?
H01E C010 H01F 109.5 . . ?
H01E C010 H01H 109.5 . . ?
H01F C010 H01H 109.5 . . ?
C013 C010 H01E 109.5 . . ?
C013 C010 H01F 109.5 . . ?
C013 C010 H01H 109.5 . . ?
O00I C012 C00U 119.2(4) . . ?
O00I C012 C02E 123.9(4) . . ?
C00U C012 C02E 116.9(4) . . ?
N00W C013 C01K 108.5(3) . . ?
N00W C013 C010 121.5(4) . . ?
C01K C013 C010 129.9(4) . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C01Q C014 H014 120.3 . . ?
C02K C014 C01Q 119.4(5) . . ?
C02K C014 H014 120.3 . . ?
C016 C015 H015 120.4 . . ?
C025 C015 H015 120.4 . . ?
C025 C015 C016 119.3(4) . . ?
C01O C016 C015 121.0(5) . . ?
C01O C016 H016 119.5 . . ?
C015 C016 H016 119.5 . . ?
C019 C017 N00R 120.0(4) . . ?
C026 C017 N00R 118.1(4) . . ?
C026 C017 C019 121.9(4) . . ?
O00G C018 C01F 122.4(4) . . ?
O00G C018 C01G 119.4(5) . . ?
C01G C018 C01F 118.3(4) . . ?
C02H C019 C017 119.0(6) . . ?
C02H C019 H019 120.5 . . ?
C017 C019 H019 120.5 . . ?
N00N C020 H0AA 109.5 . . ?
N00N C020 HB 109.5 . . ?
N00N C020 HC 109.5 . . ?
H0AA C020 HB 109.5 . . ?
H0AA C020 HC 109.5 . . ?
HB C020 HC 109.5 . . ?
C02G C022 H022 120.3 . . ?
C02Y C022 C02G 119.4(5) . . ?
C02Y C022 H022 120.3 . . ?
N00T C023 C02E 124.5(4) . . ?
N00T C023 H023 117.8 . . ?
C02E C023 H023 117.8 . . ?
N00N C024 C01D 108.2(4) . . ?
N00N C024 C02O 121.2(4) . . ?
C01D C024 C02O 130.5(4) . . ?
C02Q C025 N00P 119.9(4) . . ?
C015 C025 N00P 118.9(4) . . ?
C015 C025 C02Q 121.1(4) . . ?
C02Z C026 H026 120.7 . . ?
C017 C026 C02Z 118.6(6) . . ?
C017 C026 H026 120.7 . . ?
C00U C027 H027 119.5 . . ?
C02A C027 C00U 121.0(4) . . ?
C02A C027 H027 119.5 . . ?
N00W C028 H1AA 109.5 . . ?
N00W C028 HD 109.5 . . ?
N00W C028 HE 109.5 . . ?
H1AA C028 HD 109.5 . . ?
H1AA C028 HE 109.5 . . ?
HD C028 HE 109.5 . . ?
C01P C029 N00J 122.4(4) . . ?
C02S C029 N00J 129.0(4) . . ?
C02S C029 C01P 108.6(4) . . ?
C02I C031 H031 119.6 . . ?
C02M C031 C02I 120.8(5) . . ?
C02M C031 H031 119.6 . . ?
C02J C035 H03A 109.5 . . ?
C02J C035 H03B 109.5 . . ?
C02J C035 H03C 109.5 . . ?
H03A C035 H03B 109.5 . . ?
H03A C035 H03C 109.5 . . ?
H03B C035 H03C 109.5 . . ?
O1 Cl03 O2 107.3(5) . . ?
O1 Cl03 O6 111.4(7) . . ?
O1 Cl03 O8 106.5(10) . . ?
O2 Cl03 O6 107.0(7) . . ?
O8 Cl03 O2 112.5(8) . . ?
O8 Cl03 O6 112.1(6) . . ?
O3 Cl05 O13 106.8(7) . . ?
O3 Cl05 O032 105.9(8) . . ?
O13 Cl05 O032 110.1(8) . . ?
O034 Cl05 O3 113.2(10) . . ?
O034 Cl05 O13 105.5(6) . . ?
O034 Cl05 O032 115.0(10) . . ?
C1 O7 H7 109.6 . . ?
O7 C1 H1A 111.7 . . ?
O7 C1 H1B 111.7 . . ?
O7 C1 C3 100.3(14) . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1A 111.7 . . ?
C3 C1 H1B 111.7 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 O5 H5 109.5 . . ?
O5 C2 H2A 101.8 . . ?
O5 C2 H2B 101.8 . . ?
O5 C2 C7 140.8(17) . . ?
H2A C2 H2B 104.7 . . ?
C7 C2 H2A 101.8 . . ?
C7 C2 H2B 101.8 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 O4 H4 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
O4 C6 C4 102.9(13) . . ?
O4 C6 H6A 111.2 . . ?
O4 C6 H6B 111.2 . . ?
C4 C6 H6A 111.2 . . ?
C4 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
C02U O01H H01I 109.5 . . ?
O01H C02U H2AA 109.7 . . ?
O01H C02U HF 109.7 . . ?
O01H C02U C033 109.7(7) . . ?
H2AA C02U HF 108.2 . . ?
C033 C02U H2AA 109.7 . . ?
C033 C02U HF 109.7 . . ?
C02U C033 H03D 109.5 . . ?
C02U C033 H03E 109.5 . . ?
C02U C033 H03F 109.5 . . ?
H03D C033 H03E 109.5 . . ?
H03D C033 H03F 109.5 . . ?
H03E C033 H03F 109.5 . . ?
C8 O9 H9 109.5 . . ?
O9 C8 H8A 112.4 . . ?
O9 C8 H8B 112.4 . . ?
O9 C8 C9 96.9(16) . . ?
H8A C8 H8B 109.9 . . ?
C9 C8 H8A 112.4 . . ?
C9 C8 H8B 112.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
Ni01 O00D C01I N00R -175.9(3) . . . . ?
Ni01 O00D C01I C01K 1.0(5) . . . . ?
Ni01 O00I C012 C00U 95.2(4) . . . . ?
Ni01 O00I C012 C02E -83.2(4) . . . . ?
Ni01 O007 C00Z C01M 25.0(5) . . . . ?
Ni01 O007 C00Z C01R -156.5(3) . . . . ?
Ni01 O008 C01N N00P 119.8(4) . . . . ?
Ni01 O008 C01N C01E -64.7(6) . . . . ?
Ni01 N00K C01K C01I -5.9(4) . . . . ?
Ni01 N00K C01K C013 169.1(4) . . . . ?
Ni01 N00K C01Z C01M -11.6(6) . . . . ?
Ni02 O00B C01A N00V -176.6(4) . . . . ?
Ni02 O00B C01A C01D 6.9(5) . . . . ?
Ni02 O00F C01P N00M -108.5(4) . . . . ?
Ni02 O00F C01P C029 68.9(5) . . . . ?
Ni02 O00I C012 C00U -150.5(3) . . . . ?
Ni02 O00I C012 C02E 31.1(5) . . . . ?
Ni02 O007 C00Z C01M -95.3(4) . . . . ?
Ni02 O007 C00Z C01R 83.1(4) . . . . ?
Ni02 N00T C01D C01A -5.8(4) . . . . ?
Ni02 N00T C01D C024 175.8(4) . . . . ?
Ni02 N00T C023 C02E 1.4(6) . . . . ?
Ni03 O00H C00Y C00O -4.5(6) . . . . ?
Ni03 O00H C00Y C01J 175.3(3) . . . . ?
Ni03 O007 C00Z C01M 148.3(3) . . . . ?
Ni03 O007 C00Z C01R -33.3(5) . . . . ?
Ni03 O009 C02J C035 147.4(13) . . . . ?
Ni03 N00E C00X C00O -0.9(6) . . . . ?
Ni03 N00E C01E C01B -121.6(4) . . . . ?
Ni03 N00E C01E C01N 58.6(5) . . . . ?
Ni04 O00G C018 C01F -29.0(5) . . . . ?
Ni04 O00G C018 C01G 151.1(3) . . . . ?
Ni04 O00I C012 C00U -21.7(5) . . . . ?
Ni04 O00I C012 C02E 159.9(3) . . . . ?
Ni04 O00L C5 C13 158.7(11) . . . . ?
Ni04 N00J C01X C01F 2.1(6) . . . . ?
Ni04 N00J C029 C01P -55.1(5) . . . . ?
Ni04 N00J C029 C02S 121.9(4) . . . . ?
O00B C01A C01D N00T -1.0(6) . . . . ?
O00B C01A C01D C024 177.8(4) . . . . ?
O00D C01I C01K N00K 3.4(6) . . . . ?
O00D C01I C01K C013 -173.1(4) . . . . ?
O00F C01P C029 N00J 1.2(7) . . . . ?
O00F C01P C029 C02S -176.4(4) . . . . ?
O00H C00Y C01J C01U 179.6(4) . . . . ?
O007 C00Z C01M C01T 178.2(4) . . . . ?
O007 C00Z C01M C01Z -2.2(7) . . . . ?
O007 C00Z C01R C00S -177.7(4) . . . . ?
N00E C01E C01N O008 4.0(7) . . . . ?
N00E C01E C01N N00P -180.0(4) . . . . ?
N00K C01K C013 N00W -175.3(4) . . . . ?
N00K C01K C013 C010 1.3(8) . . . . ?
N00M N011 C02S C02P 176.8(4) . . . . ?
N00M N011 C02S C029 -4.8(5) . . . . ?
N00M C01P C029 N00J 178.9(3) . . . . ?
N00M C01P C029 C02S 1.3(4) . . . . ?
N00M C02Y C022 C02G 178.1(4) . . . . ?
N00N N00V C01A O00B -174.6(4) . . . . ?
N00N N00V C01A C01D 2.5(5) . . . . ?
N00N N00V C01Q C02X 27.9(7) . . . . ?
N00N N00V C01Q C014 -153.5(4) . . . . ?
N00P N00Q C01B C01E -5.2(5) . . . . ?
N00P N00Q C01B C01W 172.0(4) . . . . ?
N00Q N00P C01N O008 173.0(4) . . . . ?
N00Q N00P C01N C01E -3.5(5) . . . . ?
N00Q N00P C025 C02Q -31.6(7) . . . . ?
N00Q N00P C025 C015 151.9(4) . . . . ?
N00Q C01B C01E N00E -176.6(4) . . . . ?
N00Q C01B C01E C01N 3.2(5) . . . . ?
N00R N00W C013 C01K -4.2(4) . . . . ?
N00R N00W C013 C010 178.8(4) . . . . ?
N00R C01I C01K N00K -179.1(3) . . . . ?
N00R C01I C01K C013 4.4(4) . . . . ?
N00R C017 C019 C02H 179.8(4) . . . . ?
N00R C017 C026 C02Z 179.8(4) . . . . ?
N00T C01D C024 N00N 174.7(4) . . . . ?
N00T C01D C024 C02O -6.4(9) . . . . ?
N00V N00N C024 C01D 5.2(5) . . . . ?
N00V N00N C024 C02O -173.7(4) . . . . ?
N00V C01A C01D N00T -178.1(3) . . . . ?
N00V C01A C01D C024 0.7(5) . . . . ?
N00V C01Q C02X C02F -179.7(5) . . . . ?
N00V C01Q C014 C02K -177.5(4) . . . . ?
N00W N00R C01I O00D 170.5(4) . . . . ?
N00W N00R C01I C01K -7.0(4) . . . . ?
N00W N00R C017 C019 -44.6(5) . . . . ?
N00W N00R C017 C026 135.6(4) . . . . ?
N011 N00M C01P O00F 173.6(4) . . . . ?
N011 N00M C01P C029 -4.3(4) . . . . ?
N011 N00M C02Y C02I -26.0(6) . . . . ?
N011 N00M C02Y C022 156.8(4) . . . . ?
N011 C02S C029 N00J -175.1(4) . . . . ?
N011 C02S C029 C01P 2.2(5) . . . . ?
C00O C00Y C01J C01U -0.6(6) . . . . ?
C00O C01L C01Y C01U -0.8(7) . . . . ?
C00S C01C C01T C01M 0.3(9) . . . . ?
C00X N00E C01E C01B 53.5(6) . . . . ?
C00X N00E C01E C01N -126.2(4) . . . . ?
C00X C00O C00Y O00H 0.1(6) . . . . ?
C00X C00O C00Y C01J -179.7(4) . . . . ?
C00X C00O C01L C01Y -179.6(4) . . . . ?
C00Y C00O C00X N00E 2.7(7) . . . . ?
C00Y C00O C01L C01Y 0.7(6) . . . . ?
C00Y C01J C01U C01Y 0.5(7) . . . . ?
C00Z C01M C01T C01C -0.3(8) . . . . ?
C00Z C01M C01Z N00K -5.8(7) . . . . ?
C01A N00V C01Q C02X -128.6(5) . . . . ?
C01A N00V C01Q C014 49.9(6) . . . . ?
C01A C01D C024 N00N -3.7(5) . . . . ?
C01A C01D C024 C02O 175.1(5) . . . . ?
C01B C01E C01N O008 -175.8(4) . . . . ?
C01B C01E C01N N00P 0.2(5) . . . . ?
C01C C00S C01R C00Z -0.9(8) . . . . ?
C01D N00T C023 C02E -173.5(4) . . . . ?
C01E N00E C00X C00O -175.7(4) . . . . ?
C01F C01S C02B C01V 1.1(8) . . . . ?
C01G C01V C02B C01S 1.3(8) . . . . ?
C01I N00R N00W C013 7.1(4) . . . . ?
C01I N00R N00W C028 153.7(4) . . . . ?
C01I N00R C017 C019 114.5(5) . . . . ?
C01I N00R C017 C026 -65.3(6) . . . . ?
C01I C01K C013 N00W -0.1(4) . . . . ?
C01I C01K C013 C010 176.5(4) . . . . ?
C01J C01U C01Y C01L 0.2(7) . . . . ?
C01K N00K C01Z C01M -176.5(4) . . . . ?
C01L C00O C00X N00E -177.0(4) . . . . ?
C01L C00O C00Y O00H 179.8(4) . . . . ?
C01L C00O C00Y C01J 0.0(6) . . . . ?
C01M C00Z C01R C00S 0.9(6) . . . . ?
C01N N00P N00Q C01B 5.4(5) . . . . ?
C01N N00P N00Q C02R 148.9(4) . . . . ?
C01N N00P C025 C02Q 124.5(5) . . . . ?
C01N N00P C025 C015 -52.1(7) . . . . ?
C01O C02D C02Q C025 0.6(9) . . . . ?
C01P N00M N011 C02S 5.7(5) . . . . ?
C01P N00M N011 C02W 145.7(5) . . . . ?
C01P N00M C02Y C02I 127.8(5) . . . . ?
C01P N00M C02Y C022 -49.4(6) . . . . ?
C01Q N00V C01A O00B -15.7(7) . . . . ?
C01Q N00V C01A C01D 161.4(4) . . . . ?
C01R C00S C01C C01T 0.2(8) . . . . ?
C01R C00Z C01M C01T -0.3(6) . . . . ?
C01R C00Z C01M C01Z 179.3(4) . . . . ?
C01S C01F C01X N00J -170.0(4) . . . . ?
C01S C01F C018 O00G -175.5(4) . . . . ?
C01S C01F C018 C01G 4.5(6) . . . . ?
C01T C01M C01Z N00K 173.8(4) . . . . ?
C01V C01G C018 O00G 177.7(4) . . . . ?
C01V C01G C018 C01F -2.2(7) . . . . ?
C01W C01B C01E N00E 6.5(8) . . . . ?
C01W C01B C01E C01N -173.8(5) . . . . ?
C01X N00J C029 C01P 129.4(4) . . . . ?
C01X N00J C029 C02S -53.6(6) . . . . ?
C01X C01F C01S C02B 176.6(5) . . . . ?
C01X C01F C018 O00G 3.7(7) . . . . ?
C01X C01F C018 C01G -176.3(4) . . . . ?
C01Z N00K C01K C01I 161.0(4) . . . . ?
C01Z N00K C01K C013 -24.0(7) . . . . ?
C01Z C01M C01T C01C -179.9(5) . . . . ?
C02A C02C C02E C012 4.5(7) . . . . ?
C02A C02C C02E C023 -173.2(4) . . . . ?
C02C C02A C027 C00U -1.8(8) . . . . ?
C02C C02E C012 O00I 172.8(4) . . . . ?
C02C C02E C012 C00U -5.6(6) . . . . ?
C02C C02E C023 N00T 168.8(4) . . . . ?
C02D C01O C016 C015 -3.2(9) . . . . ?
C02D C02Q C025 N00P -178.1(5) . . . . ?
C02D C02Q C025 C015 -1.6(8) . . . . ?
C02G C02M C031 C02I 0.3(9) . . . . ?
C02H C02V C02Z C026 0.5(9) . . . . ?
C02I C02Y C022 C02G 1.0(7) . . . . ?
C02L C02F C02X C01Q -2.8(10) . . . . ?
C02L C02K C014 C01Q -2.9(8) . . . . ?
C02M C02G C022 C02Y 1.5(8) . . . . ?
C02P C02S C029 N00J 3.1(8) . . . . ?
C02P C02S C029 C01P -179.6(5) . . . . ?
C02R N00Q C01B C01E -146.1(5) . . . . ?
C02R N00Q C01B C01W 31.2(7) . . . . ?
C02V C02H C019 C017 0.9(7) . . . . ?
C02V C02Z C026 C017 -0.1(8) . . . . ?
C02W N011 C02S C02P 39.0(7) . . . . ?
C02W N011 C02S C029 -142.6(5) . . . . ?
C02X C01Q C014 C02K 1.0(7) . . . . ?
C02X C02F C02L C02K 0.9(10) . . . . ?
C02Y N00M N011 C02S 162.9(4) . . . . ?
C02Y N00M N011 C02W -57.1(6) . . . . ?
C02Y N00M C01P O00F 17.5(6) . . . . ?
C02Y N00M C01P C029 -160.5(4) . . . . ?
C02Y C02I C031 C02M 2.1(8) . . . . ?
C012 C00U C027 C02A 0.4(7) . . . . ?
C012 C02E C023 N00T -8.8(7) . . . . ?
C014 C01Q C02X C02F 1.8(8) . . . . ?
C014 C02K C02L C02F 2.0(9) . . . . ?
C016 C01O C02D C02Q 1.7(9) . . . . ?
C016 C015 C025 N00P 176.7(4) . . . . ?
C016 C015 C025 C02Q 0.2(8) . . . . ?
C017 N00R N00W C013 169.5(4) . . . . ?
C017 N00R N00W C028 -44.0(5) . . . . ?
C017 N00R C01I O00D 9.1(7) . . . . ?
C017 N00R C01I C01K -168.4(4) . . . . ?
C018 C01F C01S C02B -4.0(7) . . . . ?
C018 C01F C01X N00J 10.7(7) . . . . ?
C018 C01G C01V C02B -0.7(7) . . . . ?
C019 C02H C02V C02Z -0.9(8) . . . . ?
C019 C017 C026 C02Z 0.1(7) . . . . ?
C020 N00N N00V C01A -144.0(4) . . . . ?
C020 N00N N00V C01Q 56.0(6) . . . . ?
C020 N00N C024 C01D 141.3(4) . . . . ?
C020 N00N C024 C02O -37.6(7) . . . . ?
C022 C02G C02M C031 -2.1(8) . . . . ?
C023 N00T C01D C01A 169.8(4) . . . . ?
C023 N00T C01D C024 -8.6(8) . . . . ?
C023 C02E C012 O00I -9.8(6) . . . . ?
C023 C02E C012 C00U 171.8(4) . . . . ?
C024 N00N N00V C01A -4.9(5) . . . . ?
C024 N00N N00V C01Q -164.8(4) . . . . ?
C025 N00P N00Q C01B 164.7(4) . . . . ?
C025 N00P N00Q C02R -51.8(6) . . . . ?
C025 N00P C01N O008 14.7(7) . . . . ?
C025 N00P C01N C01E -161.9(4) . . . . ?
C025 C015 C016 C01O 2.3(8) . . . . ?
C026 C017 C019 C02H -0.4(7) . . . . ?
C027 C00U C012 O00I -175.2(4) . . . . ?
C027 C00U C012 C02E 3.3(6) . . . . ?
C027 C02A C02C C02E -0.7(7) . . . . ?
C028 N00W C013 C01K -148.3(4) . . . . ?
C028 N00W C013 C010 34.7(6) . . . . ?
C029 N00J C01X C01F 177.6(4) . . . . ?
C031 C02I C02Y N00M -179.9(4) . . . . ?
C031 C02I C02Y C022 -2.7(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 239.1 30.5 ?
2 0.000 0.500 0.000 239.1 30.5 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_10ssdlcol
_database_code_depnum_ccdc_archive 'CCDC 1588917'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_audit_creation_date             2015-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H44 N7 Ni2 O10, Cl O4'
_chemical_formula_sum            'C45 H44 Cl N7 Ni2 O14'
_chemical_formula_weight         1059.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ni4C100H120N20O40
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6630(8)
_cell_length_b                   14.4902(8)
_cell_length_c                   15.6628(8)
_cell_angle_alpha                70.842(5)
_cell_angle_beta                 67.379(5)
_cell_angle_gamma                68.614(5)
_cell_volume                     2600.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3561
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.5700
_cell_measurement_theta_min      3.6760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.1063
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16964
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.243
_diffrn_reflns_theta_min         3.291
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  47.00   1.00   80.00    --  -17.86  77.00  90.00   90
  2  ω    -85.00   9.00   1.00   80.00    --  -17.86 -77.00 -30.00   94
  3  ω    -38.00  50.00   1.00   80.00    --  -17.86  57.00-150.00   88
  4  ω     -3.00  44.00   1.00   80.00    --   18.48  57.00 -60.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0023300000
_diffrn_orient_matrix_UB_12      -0.0377110000
_diffrn_orient_matrix_UB_13      0.0426840000
_diffrn_orient_matrix_UB_21      0.0491335000
_diffrn_orient_matrix_UB_22      0.0052049000
_diffrn_orient_matrix_UB_23      0.0010775000
_diffrn_orient_matrix_UB_31      -0.0316088000
_diffrn_orient_matrix_UB_32      0.0381199000
_diffrn_orient_matrix_UB_33      0.0265448000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6933
_reflns_number_total             11603
_reflns_odcompleteness_completeness 98.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11603
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0810P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O9-H9
 0.85 with sigma of 0.01
 C44-H9
 1.899557 with sigma of 0.02
 Ni1-H9
 2.654921 with sigma of 0.02
3.a Rotating group:
 O10(H10A,H10B)
3.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B)
3.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C12(H12), C17(H17), C30(H30), C42(H42), C16(H16), C15(H15),
 C43(H43), C6(H6), C4(H4), C40(H40), C33(H33), C14(H14), C36(H36), C35(H35),
 C2(H2), C1(H1), C3(H3), C23(H23), C34(H34), C21(H21), C20(H20), C24(H24),
 C19(H19)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C45(H45A,H45B,H45C), C29(H29A,H29B,H29C), C10(H10C,H10D,
 H10E), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.14900(4) 0.41552(4) 0.58511(4) 0.02689(15) Uani 1 1 d D . . . .
Ni2 Ni 0.37194(4) 0.40100(4) 0.57974(4) 0.02922(16) Uani 1 1 d . . . . .
O5 O 0.1936(2) 0.5120(2) 0.45822(19) 0.0311(7) Uani 1 1 d . . . . .
O6 O 0.3680(2) 0.4894(2) 0.4500(2) 0.0335(7) Uani 1 1 d . . . . .
O10 O 0.4242(2) 0.5062(2) 0.6025(2) 0.0333(7) Uani 1 1 d . . . . .
H10A H 0.3903 0.5160 0.6598 0.050 Uiso 1 1 d GR . . . .
H10B H 0.4106 0.5640 0.5631 0.050 Uiso 1 1 d GR . . . .
O4 O 0.2197(2) 0.4731(2) 0.64449(19) 0.0309(7) Uani 1 1 d . . . . .
O1 O -0.0074(2) 0.5190(2) 0.6252(2) 0.0312(7) Uani 1 1 d . . . . .
O2 O 0.2960(2) 0.3096(2) 0.56111(19) 0.0317(7) Uani 1 1 d . . . . .
O3 O 0.5376(2) 0.3164(2) 0.5215(2) 0.0368(7) Uani 1 1 d . . . . .
O9 O 0.0786(3) 0.3589(2) 0.5246(2) 0.0379(7) Uani 1 1 d D . . . .
H9 H 0.065(4) 0.3903(17) 0.4716(18) 0.057 Uiso 1 1 d DR . . . .
N3 N 0.0946(3) 0.3272(2) 0.7159(2) 0.0279(8) Uani 1 1 d . . . . .
N6 N 0.3968(3) 0.3108(3) 0.7035(2) 0.0334(8) Uani 1 1 d . . . . .
N1 N -0.1497(3) 0.5230(3) 0.7693(2) 0.0340(9) Uani 1 1 d . . . . .
N2 N -0.1606(3) 0.4623(3) 0.8613(3) 0.0385(9) Uani 1 1 d . . . . .
N4 N 0.6574(3) 0.1746(3) 0.5844(3) 0.0422(10) Uani 1 1 d . . . . .
C8 C -0.0066(3) 0.3846(3) 0.7645(3) 0.0279(9) Uani 1 1 d . . . . .
C37 C 0.2878(3) 0.5270(3) 0.4159(3) 0.0293(9) Uani 1 1 d . . . . .
C26 C 0.4973(4) 0.2368(3) 0.6869(3) 0.0333(10) Uani 1 1 d . . . . .
C7 C -0.0516(3) 0.4784(3) 0.7103(3) 0.0305(9) Uani 1 1 d . . . . .
C38 C 0.3086(3) 0.5915(3) 0.3177(3) 0.0327(10) Uani 1 1 d . . . . .
N5 N 0.6488(3) 0.1060(3) 0.6740(3) 0.0450(10) Uani 1 1 d . . . . .
C5 C -0.2139(3) 0.6279(3) 0.7525(3) 0.0346(10) Uani 1 1 d . . . . .
C32 C 0.1894(3) 0.4829(3) 0.7335(3) 0.0365(10) Uani 1 1 d . . . . .
C18 C 0.3162(3) 0.2125(3) 0.6082(3) 0.0310(10) Uani 1 1 d . . . . .
C25 C 0.5635(4) 0.2498(3) 0.5906(3) 0.0354(10) Uani 1 1 d . . . . .
C39 C 0.2234(4) 0.6610(3) 0.2843(3) 0.0387(11) Uani 1 1 d . . . . .
H39 H 0.1495 0.6658 0.3235 0.046 Uiso 1 1 calc R . . . .
C13 C 0.2492(4) 0.1775(3) 0.7005(3) 0.0335(10) Uani 1 1 d . . . . .
C22 C 0.7379(4) 0.1414(4) 0.5007(4) 0.0431(12) Uani 1 1 d . . . . .
C12 C 0.1465(4) 0.2380(3) 0.7525(3) 0.0372(11) Uani 1 1 d . . . . .
H12 H 0.1155 0.2103 0.8175 0.045 Uiso 1 1 calc R . . . .
C17 C 0.4104(4) 0.1423(3) 0.5668(3) 0.0363(10) Uani 1 1 d . . . . .
H17 H 0.4560 0.1639 0.5050 0.044 Uiso 1 1 calc R . . . .
C31 C 0.2410(4) 0.4147(4) 0.8021(3) 0.0399(11) Uani 1 1 d . . . . .
C9 C -0.0750(4) 0.3757(3) 0.8557(3) 0.0354(10) Uani 1 1 d . . . . .
C30 C 0.3378(4) 0.3306(3) 0.7849(3) 0.0389(11) Uani 1 1 d . . . . .
H30 H 0.3597 0.2862 0.8383 0.047 Uiso 1 1 calc R . . . .
C11 C -0.2722(4) 0.4704(4) 0.9250(3) 0.0516(14) Uani 1 1 d . . . . .
H11A H -0.3026 0.5364 0.9427 0.077 Uiso 1 1 calc GR . . . .
H11B H -0.2711 0.4160 0.9821 0.077 Uiso 1 1 calc GR . . . .
H11C H -0.3181 0.4643 0.8932 0.077 Uiso 1 1 calc GR . . . .
C42 C 0.4356(4) 0.6414(4) 0.1655(3) 0.0471(13) Uani 1 1 d . . . . .
H42 H 0.5092 0.6311 0.1244 0.057 Uiso 1 1 calc R . . . .
C16 C 0.4390(4) 0.0413(3) 0.6141(3) 0.0426(12) Uani 1 1 d . . . . .
H16 H 0.5026 -0.0053 0.5836 0.051 Uiso 1 1 calc R . . . .
N7 N 0.3729(4) 0.7753(4) 0.0444(3) 0.0654(14) Uani 1 1 d . . . . .
C15 C 0.3769(4) 0.0084(4) 0.7038(4) 0.0481(13) Uani 1 1 d . . . . .
H15 H 0.3980 -0.0603 0.7362 0.058 Uiso 1 1 calc R . . . .
C43 C 0.4147(4) 0.5833(4) 0.2559(3) 0.0416(12) Uani 1 1 d . . . . .
H43 H 0.4748 0.5360 0.2770 0.050 Uiso 1 1 calc R . . . .
C6 C -0.2668(4) 0.6593(4) 0.6860(4) 0.0442(12) Uani 1 1 d . . . . .
H6 H -0.2640 0.6129 0.6535 0.053 Uiso 1 1 calc R . . . .
C4 C -0.2173(4) 0.6925(3) 0.8019(3) 0.0436(12) Uani 1 1 d . . . . .
H4 H -0.1786 0.6693 0.8473 0.052 Uiso 1 1 calc R . . . .
C40 C 0.2438(4) 0.7238(4) 0.1947(3) 0.0439(12) Uani 1 1 d . . . . .
H40 H 0.1841 0.7737 0.1749 0.053 Uiso 1 1 calc R . . . .
C33 C 0.1010(4) 0.5653(4) 0.7612(4) 0.0430(12) Uani 1 1 d . . . . .
H33 H 0.0640 0.6111 0.7168 0.052 Uiso 1 1 calc R . . . .
C14 C 0.2839(4) 0.0749(3) 0.7470(3) 0.0448(12) Uani 1 1 d . . . . .
H14 H 0.2416 0.0516 0.8098 0.054 Uiso 1 1 calc R . . . .
C41 C 0.3516(4) 0.7145(4) 0.1330(3) 0.0443(12) Uani 1 1 d . . . . .
C44 C 0.0861(4) 0.2549(3) 0.5390(4) 0.0420(11) Uani 1 1 d D . . . .
H44A H 0.0582 0.2264 0.6076 0.050 Uiso 1 1 calc R . . . .
H44B H 0.1643 0.2169 0.5160 0.050 Uiso 1 1 calc R . . . .
C27 C 0.5519(4) 0.1507(4) 0.7358(3) 0.0428(12) Uani 1 1 d . . . . .
C36 C 0.2024(4) 0.4340(4) 0.8932(4) 0.0524(13) Uani 1 1 d . . . . .
H36 H 0.2372 0.3886 0.9392 0.063 Uiso 1 1 calc R . . . .
C45 C 0.0208(5) 0.2414(4) 0.4877(4) 0.0591(15) Uani 1 1 d . . . . .
H45A H 0.0534 0.2627 0.4192 0.089 Uiso 1 1 calc GR . . . .
H45B H -0.0555 0.2831 0.5068 0.089 Uiso 1 1 calc GR . . . .
H45C H 0.0219 0.1698 0.5036 0.089 Uiso 1 1 calc GR . . . .
C29 C 0.7534(4) 0.0621(4) 0.6989(4) 0.0638(16) Uani 1 1 d . . . . .
H29A H 0.8086 0.0217 0.6533 0.096 Uiso 1 1 calc GR . . . .
H29B H 0.7405 0.0186 0.7628 0.096 Uiso 1 1 calc GR . . . .
H29C H 0.7802 0.1171 0.6972 0.096 Uiso 1 1 calc GR . . . .
C35 C 0.1175(5) 0.5150(4) 0.9181(4) 0.0585(15) Uani 1 1 d . . . . .
H35 H 0.0934 0.5258 0.9804 0.070 Uiso 1 1 calc R . . . .
C2 C -0.3315(4) 0.8263(4) 0.7159(4) 0.0517(14) Uani 1 1 d . . . . .
H2 H -0.3725 0.8954 0.7031 0.062 Uiso 1 1 calc R . . . .
C10 C -0.0637(4) 0.2952(4) 0.9420(3) 0.0518(14) Uani 1 1 d . . . . .
H10C H -0.1206 0.3181 0.9979 0.078 Uiso 1 1 calc GR . . . .
H10D H 0.0094 0.2811 0.9482 0.078 Uiso 1 1 calc GR . . . .
H10E H -0.0724 0.2332 0.9368 0.078 Uiso 1 1 calc GR . . . .
C1 C -0.3249(4) 0.7603(4) 0.6665(4) 0.0530(14) Uani 1 1 d . . . . .
H1 H -0.3605 0.7842 0.6188 0.064 Uiso 1 1 calc R . . . .
C3 C -0.2788(4) 0.7919(4) 0.7834(4) 0.0530(14) Uani 1 1 d . . . . .
H3 H -0.2846 0.8374 0.8182 0.064 Uiso 1 1 calc R . . . .
C23 C 0.7459(5) 0.0531(4) 0.4820(4) 0.0607(16) Uani 1 1 d . . . . .
H23 H 0.6997 0.0111 0.5248 0.073 Uiso 1 1 calc R . . . .
C34 C 0.0663(4) 0.5815(4) 0.8519(4) 0.0563(14) Uani 1 1 d . . . . .
H34 H 0.0070 0.6388 0.8686 0.068 Uiso 1 1 calc R . . . .
C21 C 0.8046(5) 0.2028(4) 0.4403(4) 0.0623(15) Uani 1 1 d . . . . .
H21 H 0.7969 0.2651 0.4533 0.075 Uiso 1 1 calc R . . . .
C20 C 0.8828(5) 0.1717(5) 0.3603(5) 0.083(2) Uani 1 1 d . . . . .
H20 H 0.9314 0.2119 0.3189 0.100 Uiso 1 1 calc R . . . .
O7 O 0.2869(6) 0.8532(5) 0.0079(4) 0.145(2) Uani 1 1 d . . . . .
C28 C 0.5206(5) 0.0983(4) 0.8389(4) 0.0596(15) Uani 1 1 d . . . . .
H28A H 0.5430 0.1269 0.8749 0.089 Uiso 1 1 calc GR . . . .
H28B H 0.5579 0.0255 0.8456 0.089 Uiso 1 1 calc GR . . . .
H28C H 0.4407 0.1085 0.8632 0.089 Uiso 1 1 calc GR . . . .
C24 C 0.8219(6) 0.0256(4) 0.4002(5) 0.0756(19) Uani 1 1 d . . . . .
H24 H 0.8261 -0.0345 0.3853 0.091 Uiso 1 1 calc R . . . .
O8 O 0.4865(5) 0.7548(6) -0.0244(4) 0.156(3) Uani 1 1 d . . . . .
C19 C 0.8914(6) 0.0836(5) 0.3398(5) 0.081(2) Uani 1 1 d . . . . .
H19 H 0.9451 0.0630 0.2843 0.097 Uiso 1 1 calc R . . . .
Cl1 Cl -0.19851(15) 0.86615(12) 0.95683(10) 0.0703(5) Uani 1 1 d . . . . .
O14 O -0.1893(5) 0.8742(5) 1.0385(4) 0.142(3) Uani 1 1 d . . . . .
O12 O -0.2946(6) 0.9166(8) 0.9460(6) 0.217(5) Uani 1 1 d . . . . .
O11 O -0.1463(8) 0.7753(5) 0.9412(6) 0.211(5) Uani 1 1 d . . . . .
O13 O -0.1396(10) 0.9165(10) 0.8768(6) 0.256(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni2 2.9457(7) . ?
Ni1 O5 2.035(3) . ?
Ni1 O4 2.069(3) . ?
Ni1 O1 2.112(3) . ?
Ni1 O2 2.020(3) . ?
Ni1 O9 2.068(3) . ?
Ni1 N3 2.047(3) . ?
Ni2 O6 2.025(3) . ?
Ni2 O10 2.075(3) . ?
Ni2 O4 1.983(3) . ?
Ni2 O2 2.100(3) . ?
Ni2 O3 2.140(3) . ?
Ni2 N6 2.025(3) . ?
O5 C37 1.263(5) . ?
O6 C37 1.267(5) . ?
O10 H10A 0.8704 . ?
O10 H10B 0.8686 . ?
O4 C32 1.334(5) . ?
O1 C7 1.270(5) . ?
O2 C18 1.338(5) . ?
O3 C25 1.261(5) . ?
O9 H9 0.859(9) . ?
O9 C44 1.421(5) . ?
N3 C8 1.397(5) . ?
N3 C12 1.289(5) . ?
N6 C26 1.392(5) . ?
N6 C30 1.280(5) . ?
N1 N2 1.404(5) . ?
N1 C7 1.369(5) . ?
N1 C5 1.446(5) . ?
N2 C9 1.369(5) . ?
N2 C11 1.453(6) . ?
N4 N5 1.419(5) . ?
N4 C25 1.340(5) . ?
N4 C22 1.441(6) . ?
C8 C7 1.407(5) . ?
C8 C9 1.368(6) . ?
C37 C38 1.495(6) . ?
C26 C25 1.420(6) . ?
C26 C27 1.354(6) . ?
C38 C39 1.382(6) . ?
C38 C43 1.387(6) . ?
N5 C27 1.382(6) . ?
N5 C29 1.485(6) . ?
C5 C6 1.358(6) . ?
C5 C4 1.375(6) . ?
C32 C31 1.416(6) . ?
C32 C33 1.399(6) . ?
C18 C13 1.423(6) . ?
C18 C17 1.395(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(6) . ?
C13 C12 1.447(6) . ?
C13 C14 1.416(6) . ?
C22 C23 1.363(7) . ?
C22 C21 1.376(7) . ?
C12 H12 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.393(6) . ?
C31 C30 1.440(6) . ?
C31 C36 1.403(6) . ?
C9 C10 1.486(6) . ?
C30 H30 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.370(6) . ?
C42 C41 1.381(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.363(7) . ?
N7 C41 1.363(6) . ?
N7 O7 1.452(7) . ?
N7 O8 1.499(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.369(6) . ?
C43 H43 0.9500 . ?
C6 H6 0.9500 . ?
C6 C1 1.382(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.376(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.403(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(7) . ?
C14 H14 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.504(7) . ?
C27 C28 1.505(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.354(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.379(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.375(7) . ?
C2 C3 1.365(7) . ?
C10 H10C 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C1 H1 0.9500 . ?
C3 H3 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.375(8) . ?
C34 H34 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.381(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.371(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C19 1.368(9) . ?
C19 H19 0.9500 . ?
Cl1 O14 1.378(4) . ?
Cl1 O12 1.294(6) . ?
Cl1 O11 1.302(5) . ?
Cl1 O13 1.344(9) . ?

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
O5 Ni1 Ni2 80.54(8) . . ?
O5 Ni1 O4 90.75(11) . . ?
O5 Ni1 O1 91.59(10) . . ?
O5 Ni1 O9 88.75(12) . . ?
O5 Ni1 N3 175.81(12) . . ?
O4 Ni1 Ni2 42.24(7) . . ?
O4 Ni1 O1 93.31(11) . . ?
O1 Ni1 Ni2 134.08(8) . . ?
O2 Ni1 Ni2 45.45(8) . . ?
O2 Ni1 O5 94.01(11) . . ?
O2 Ni1 O4 84.69(11) . . ?
O2 Ni1 O1 174.08(11) . . ?
O2 Ni1 O9 95.37(12) . . ?
O2 Ni1 N3 90.04(12) . . ?
O9 Ni1 Ni2 137.66(9) . . ?
O9 Ni1 O4 179.49(12) . . ?
O9 Ni1 O1 86.67(12) . . ?
N3 Ni1 Ni2 101.60(9) . . ?
N3 Ni1 O4 88.52(12) . . ?
N3 Ni1 O1 84.33(12) . . ?
N3 Ni1 O9 91.98(13) . . ?
O6 Ni2 Ni1 79.27(8) . . ?
O6 Ni2 O10 89.18(12) . . ?
O6 Ni2 O2 89.04(11) . . ?
O6 Ni2 O3 90.96(11) . . ?
O6 Ni2 N6 172.69(13) . . ?
O10 Ni2 Ni1 128.34(8) . . ?
O10 Ni2 O2 171.61(10) . . ?
O10 Ni2 O3 92.28(11) . . ?
O4 Ni2 Ni1 44.54(8) . . ?
O4 Ni2 O6 93.83(11) . . ?
O4 Ni2 O10 87.13(11) . . ?
O4 Ni2 O2 84.81(11) . . ?
O4 Ni2 O3 175.17(11) . . ?
O4 Ni2 N6 92.48(13) . . ?
O2 Ni2 Ni1 43.28(7) . . ?
O2 Ni2 O3 95.94(11) . . ?
O3 Ni2 Ni1 137.51(9) . . ?
N6 Ni2 Ni1 107.88(10) . . ?
N6 Ni2 O10 87.46(13) . . ?
N6 Ni2 O2 95.20(13) . . ?
N6 Ni2 O3 82.70(12) . . ?
C37 O5 Ni1 126.4(2) . . ?
C37 O6 Ni2 128.5(3) . . ?
Ni2 O10 H10A 110.6 . . ?
Ni2 O10 H10B 110.6 . . ?
H10A O10 H10B 108.2 . . ?
Ni2 O4 Ni1 93.22(11) . . ?
C32 O4 Ni1 128.9(3) . . ?
C32 O4 Ni2 122.1(2) . . ?
C7 O1 Ni1 104.4(2) . . ?
Ni1 O2 Ni2 91.27(11) . . ?
C18 O2 Ni1 125.9(3) . . ?
C18 O2 Ni2 116.4(2) . . ?
C25 O3 Ni2 105.3(3) . . ?
Ni1 O9 H9 121.9(15) . . ?
C44 O9 Ni1 125.6(2) . . ?
C44 O9 H9 108.0(15) . . ?
C8 N3 Ni1 107.8(2) . . ?
C12 N3 Ni1 127.5(3) . . ?
C12 N3 C8 124.4(4) . . ?
C26 N6 Ni2 110.7(3) . . ?
C30 N6 Ni2 123.8(3) . . ?
C30 N6 C26 124.4(4) . . ?
N2 N1 C5 121.5(3) . . ?
C7 N1 N2 108.2(3) . . ?
C7 N1 C5 127.1(4) . . ?
N1 N2 C11 116.5(4) . . ?
C9 N2 N1 107.6(3) . . ?
C9 N2 C11 126.5(4) . . ?
N5 N4 C22 119.6(3) . . ?
C25 N4 N5 108.6(4) . . ?
C25 N4 C22 128.2(4) . . ?
N3 C8 C7 115.4(3) . . ?
C9 C8 N3 136.1(4) . . ?
C9 C8 C7 108.4(3) . . ?
O5 C37 O6 124.7(4) . . ?
O5 C37 C38 118.6(3) . . ?
O6 C37 C38 116.7(4) . . ?
N6 C26 C25 113.9(3) . . ?
C27 C26 N6 138.6(4) . . ?
C27 C26 C25 107.5(4) . . ?
O1 C7 N1 125.4(4) . . ?
O1 C7 C8 127.4(4) . . ?
N1 C7 C8 106.9(4) . . ?
C39 C38 C37 121.7(4) . . ?
C39 C38 C43 117.2(4) . . ?
C43 C38 C37 121.1(4) . . ?
N4 N5 C29 113.9(4) . . ?
C27 N5 N4 106.2(3) . . ?
C27 N5 C29 121.3(4) . . ?
C6 C5 N1 117.9(4) . . ?
C6 C5 C4 122.4(4) . . ?
C4 C5 N1 119.7(4) . . ?
O4 C32 C31 124.0(4) . . ?
O4 C32 C33 118.2(4) . . ?
C33 C32 C31 117.8(4) . . ?
O2 C18 C13 123.4(4) . . ?
O2 C18 C17 118.6(4) . . ?
C17 C18 C13 117.9(4) . . ?
O3 C25 N4 125.2(4) . . ?
O3 C25 C26 126.8(4) . . ?
N4 C25 C26 107.9(4) . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.3(4) . . ?
C40 C39 H39 119.4 . . ?
C18 C13 C12 125.5(4) . . ?
C14 C13 C18 118.5(4) . . ?
C14 C13 C12 115.9(4) . . ?
C23 C22 N4 120.8(5) . . ?
C23 C22 C21 121.6(5) . . ?
C21 C22 N4 117.6(5) . . ?
N3 C12 C13 124.0(4) . . ?
N3 C12 H12 118.0 . . ?
C13 C12 H12 118.0 . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 H17 119.3 . . ?
C32 C31 C30 125.7(4) . . ?
C36 C31 C32 118.6(4) . . ?
C36 C31 C30 115.5(4) . . ?
N2 C9 C10 120.7(4) . . ?
C8 C9 N2 108.5(4) . . ?
C8 C9 C10 130.6(4) . . ?
N6 C30 C31 125.3(4) . . ?
N6 C30 H30 117.3 . . ?
C31 C30 H30 117.3 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C43 C42 H42 119.4 . . ?
C43 C42 C41 121.2(5) . . ?
C41 C42 H42 119.4 . . ?
C17 C16 H16 119.6 . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C41 N7 O7 122.8(5) . . ?
C41 N7 O8 120.2(5) . . ?
O7 N7 O8 116.6(5) . . ?
C16 C15 H15 120.2 . . ?
C16 C15 C14 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
C38 C43 H43 119.0 . . ?
C42 C43 C38 122.1(4) . . ?
C42 C43 H43 119.0 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C1 118.5(5) . . ?
C1 C6 H6 120.7 . . ?
C5 C4 H4 121.0 . . ?
C5 C4 C3 117.9(4) . . ?
C3 C4 H4 121.0 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(4) . . ?
C41 C40 H40 119.6 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(5) . . ?
C34 C33 H33 119.3 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.7(4) . . ?
C15 C14 H14 119.2 . . ?
C42 C41 C40 117.3(4) . . ?
N7 C41 C42 121.2(5) . . ?
N7 C41 C40 121.5(4) . . ?
O9 C44 H44A 109.3 . . ?
O9 C44 H44B 109.3 . . ?
O9 C44 C45 111.4(4) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C26 C27 N5 109.4(4) . . ?
C26 C27 C28 131.0(5) . . ?
N5 C27 C28 119.5(4) . . ?
C31 C36 H36 118.7 . . ?
C35 C36 C31 122.5(5) . . ?
C35 C36 H36 118.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C35 H35 120.4 . . ?
C36 C35 C34 119.3(5) . . ?
C34 C35 H35 120.4 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C3 C2 C1 119.6(5) . . ?
C9 C10 H10C 109.5 . . ?
C9 C10 H10D 109.5 . . ?
C9 C10 H10E 109.5 . . ?
H10C C10 H10D 109.5 . . ?
H10C C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
C6 C1 H1 119.8 . . ?
C2 C1 C6 120.4(5) . . ?
C2 C1 H1 119.8 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.1(5) . . ?
C2 C3 H3 119.4 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.9(6) . . ?
C24 C23 H23 120.6 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 H34 119.8 . . ?
C22 C21 H21 120.8 . . ?
C22 C21 C20 118.4(6) . . ?
C20 C21 H21 120.8 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.9(6) . . ?
C19 C20 H20 119.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C24 H24 119.5 . . ?
C19 C24 C23 121.0(6) . . ?
C19 C24 H24 119.5 . . ?
C20 C19 H19 120.4 . . ?
C24 C19 C20 119.2(6) . . ?
C24 C19 H19 120.4 . . ?
O12 Cl1 O14 112.1(4) . . ?
O12 Cl1 O11 124.1(6) . . ?
O12 Cl1 O13 96.8(7) . . ?
O11 Cl1 O14 110.6(4) . . ?
O11 Cl1 O13 97.0(7) . . ?
O13 Cl1 O14 114.1(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O5 C37 O6 -5.7(6) . . . . ?
Ni1 O5 C37 C38 172.8(3) . . . . ?
Ni1 O4 C32 C31 100.2(4) . . . . ?
Ni1 O4 C32 C33 -79.6(5) . . . . ?
Ni1 O1 C7 N1 173.1(4) . . . . ?
Ni1 O1 C7 C8 -1.1(5) . . . . ?
Ni1 O2 C18 C13 -21.7(6) . . . . ?
Ni1 O2 C18 C17 161.2(3) . . . . ?
Ni1 O9 C44 C45 177.3(3) . . . . ?
Ni1 N3 C8 C7 8.2(4) . . . . ?
Ni1 N3 C8 C9 -168.4(5) . . . . ?
Ni1 N3 C12 C13 -9.3(7) . . . . ?
Ni2 O6 C37 O5 -2.6(6) . . . . ?
Ni2 O6 C37 C38 178.9(3) . . . . ?
Ni2 O4 C32 C31 -26.1(6) . . . . ?
Ni2 O4 C32 C33 154.1(3) . . . . ?
Ni2 O2 C18 C13 91.3(4) . . . . ?
Ni2 O2 C18 C17 -85.8(4) . . . . ?
Ni2 O3 C25 N4 173.9(4) . . . . ?
Ni2 O3 C25 C26 -1.9(5) . . . . ?
Ni2 N6 C26 C25 7.7(5) . . . . ?
Ni2 N6 C26 C27 -169.2(5) . . . . ?
Ni2 N6 C30 C31 4.8(7) . . . . ?
O5 C37 C38 C39 22.1(6) . . . . ?
O5 C37 C38 C43 -157.3(4) . . . . ?
O6 C37 C38 C39 -159.3(4) . . . . ?
O6 C37 C38 C43 21.3(6) . . . . ?
O4 C32 C31 C30 5.3(7) . . . . ?
O4 C32 C31 C36 179.1(4) . . . . ?
O4 C32 C33 C34 -178.7(4) . . . . ?
O2 C18 C13 C12 5.7(7) . . . . ?
O2 C18 C13 C14 -174.4(4) . . . . ?
O2 C18 C17 C16 176.7(4) . . . . ?
N3 C8 C7 O1 -5.1(7) . . . . ?
N3 C8 C7 N1 179.9(4) . . . . ?
N3 C8 C9 N2 175.3(5) . . . . ?
N3 C8 C9 C10 0.5(9) . . . . ?
N6 C26 C25 O3 -3.9(7) . . . . ?
N6 C26 C25 N4 179.6(4) . . . . ?
N6 C26 C27 N5 174.8(5) . . . . ?
N6 C26 C27 C28 -1.2(10) . . . . ?
N1 N2 C9 C8 5.0(5) . . . . ?
N1 N2 C9 C10 -179.7(4) . . . . ?
N1 C5 C6 C1 -177.5(4) . . . . ?
N1 C5 C4 C3 179.6(4) . . . . ?
N2 N1 C7 O1 -169.5(4) . . . . ?
N2 N1 C7 C8 5.6(5) . . . . ?
N2 N1 C5 C6 -131.2(5) . . . . ?
N2 N1 C5 C4 50.4(6) . . . . ?
N4 N5 C27 C26 5.9(5) . . . . ?
N4 N5 C27 C28 -177.6(4) . . . . ?
N4 C22 C23 C24 178.4(5) . . . . ?
N4 C22 C21 C20 179.3(5) . . . . ?
C8 N3 C12 C13 177.4(4) . . . . ?
C37 C38 C39 C40 177.0(4) . . . . ?
C37 C38 C43 C42 179.6(4) . . . . ?
C26 N6 C30 C31 171.8(4) . . . . ?
C7 N1 N2 C9 -6.6(5) . . . . ?
C7 N1 N2 C11 -155.4(4) . . . . ?
C7 N1 C5 C6 71.3(6) . . . . ?
C7 N1 C5 C4 -107.1(5) . . . . ?
C7 C8 C9 N2 -1.5(5) . . . . ?
C7 C8 C9 C10 -176.3(5) . . . . ?
C38 C39 C40 C41 3.8(7) . . . . ?
N5 N4 C25 O3 -170.4(4) . . . . ?
N5 N4 C25 C26 6.2(5) . . . . ?
N5 N4 C22 C23 49.8(6) . . . . ?
N5 N4 C22 C21 -131.1(5) . . . . ?
C5 N1 N2 C9 -167.9(4) . . . . ?
C5 N1 N2 C11 43.3(6) . . . . ?
C5 N1 C7 O1 -9.6(7) . . . . ?
C5 N1 C7 C8 165.5(4) . . . . ?
C5 C6 C1 C2 -2.1(8) . . . . ?
C5 C4 C3 C2 -2.3(8) . . . . ?
C32 C31 C30 N6 6.5(8) . . . . ?
C32 C31 C36 C35 0.4(8) . . . . ?
C32 C33 C34 C35 -1.2(8) . . . . ?
C18 C13 C12 N3 10.9(7) . . . . ?
C18 C13 C14 C15 -2.9(7) . . . . ?
C18 C17 C16 C15 -1.7(7) . . . . ?
C25 N4 N5 C27 -7.5(5) . . . . ?
C25 N4 N5 C29 -143.5(4) . . . . ?
C25 N4 C22 C23 -106.0(6) . . . . ?
C25 N4 C22 C21 73.1(7) . . . . ?
C25 C26 C27 N5 -2.2(6) . . . . ?
C25 C26 C27 C28 -178.2(5) . . . . ?
C39 C38 C43 C42 0.2(7) . . . . ?
C39 C40 C41 C42 -0.6(7) . . . . ?
C39 C40 C41 N7 179.6(5) . . . . ?
C13 C18 C17 C16 -0.5(7) . . . . ?
C22 N4 N5 C27 -167.6(4) . . . . ?
C22 N4 N5 C29 56.3(6) . . . . ?
C22 N4 C25 O3 -12.5(8) . . . . ?
C22 N4 C25 C26 164.1(5) . . . . ?
C22 C23 C24 C19 2.4(10) . . . . ?
C22 C21 C20 C19 2.2(10) . . . . ?
C12 N3 C8 C7 -177.4(4) . . . . ?
C12 N3 C8 C9 6.0(8) . . . . ?
C12 C13 C14 C15 177.0(5) . . . . ?
C17 C18 C13 C12 -177.2(4) . . . . ?
C17 C18 C13 C14 2.7(6) . . . . ?
C17 C16 C15 C14 1.5(8) . . . . ?
C31 C32 C33 C34 1.5(7) . . . . ?
C31 C36 C35 C34 -0.1(9) . . . . ?
C9 C8 C7 O1 172.4(4) . . . . ?
C9 C8 C7 N1 -2.6(5) . . . . ?
C30 N6 C26 C25 -160.7(4) . . . . ?
C30 N6 C26 C27 22.3(9) . . . . ?
C30 C31 C36 C35 174.8(5) . . . . ?
C11 N2 C9 C8 149.8(5) . . . . ?
C11 N2 C9 C10 -34.9(7) . . . . ?
C16 C15 C14 C13 0.8(8) . . . . ?
C43 C38 C39 C40 -3.6(7) . . . . ?
C43 C42 C41 N7 177.1(5) . . . . ?
C43 C42 C41 C40 -2.8(8) . . . . ?
C6 C5 C4 C3 1.2(7) . . . . ?
C4 C5 C6 C1 0.9(7) . . . . ?
C33 C32 C31 C30 -174.9(4) . . . . ?
C33 C32 C31 C36 -1.1(7) . . . . ?
C14 C13 C12 N3 -169.0(4) . . . . ?
C41 C42 C43 C38 3.0(8) . . . . ?
C27 C26 C25 O3 174.0(4) . . . . ?
C27 C26 C25 N4 -2.5(5) . . . . ?
C36 C31 C30 N6 -167.4(5) . . . . ?
C36 C35 C34 C33 0.4(9) . . . . ?
C29 N5 C27 C26 138.0(5) . . . . ?
C29 N5 C27 C28 -45.5(7) . . . . ?
C1 C2 C3 C4 1.2(8) . . . . ?
C3 C2 C1 C6 1.1(8) . . . . ?
C23 C22 C21 C20 -1.6(9) . . . . ?
C23 C24 C19 C20 -1.8(11) . . . . ?
C21 C22 C23 C24 -0.7(9) . . . . ?
C21 C20 C19 C24 -0.6(11) . . . . ?
O7 N7 C41 C42 -179.8(6) . . . . ?
O7 N7 C41 C40 0.1(9) . . . . ?
O8 N7 C41 C42 8.2(8) . . . . ?
O8 N7 C41 C40 -172.0(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.689 0.689 0.000 401.2 10.1 ?
2 0.000 0.000 0.500 17.6 1.4 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.339
_oxdiff_exptl_absorpt_empirical_full_min 0.796
