# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_compound-2
_database_code_depnum_ccdc_archive 'CCDC 1407249'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;

_audit_creation_date             2015-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H20 Co1.5 N6 O7'
_chemical_formula_sum            'C27 H20 Co1.50 N6 O7'
_chemical_formula_weight         628.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 O1 Co1'
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'
Co Co -2.3653 3.6143 '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           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                   28.3457(5)
_cell_length_b                   11.56051(10)
_cell_length_c                   20.1709(4)
_cell_angle_alpha                90
_cell_angle_beta                 130.063(3)
_cell_angle_gamma                90
_cell_volume                     5058.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    25306
_cell_measurement_temperature    289.73(14)
_cell_measurement_theta_max      71.4060
_cell_measurement_theta_min      4.3900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2564
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.31
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46039
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.551
_diffrn_reflns_theta_min         4.076
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      289.73(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   76.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
  2 omega   57.00  109.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       36.7203  178.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   76.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
  4 omega   10.00  104.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega  -31.00   63.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega   10.00  104.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega  -31.00   53.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega   18.00  106.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       36.7203   38.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
  9 omega   20.00  104.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00  110.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   90.0000 71

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   91.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  110.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  120.0000 71

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00  177.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000  -90.0000 138

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00  135.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00  135.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 20 omega   39.00  110.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  150.0000 71

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 22 omega   91.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
 23 omega   40.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 24 omega   38.00  116.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -112.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
 25 omega   40.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 26 omega   39.00  110.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   30.0000 71

#__ type_ start__ end____ width___ exp.time_
 27 omega   10.00  104.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
 28 omega  -32.00   56.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -38.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
 29 omega   20.00  104.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
 30 omega   20.00  104.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
 31 omega   10.00  104.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
 32 omega   10.00  104.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
 33 omega  -32.00   56.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -38.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
 34 omega   81.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 35 omega   91.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 36 omega   91.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 37 omega   81.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 38 omega   90.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
 39 omega   81.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 40 omega   81.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 41 omega   90.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 42 omega   81.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 43 omega   81.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 44 omega   81.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 45 omega   81.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 46 omega   90.00  149.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   90.0000 59

#__ type_ start__ end____ width___ exp.time_
 47 omega   70.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000    0.0000 108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0651897000
_diffrn_orient_matrix_UB_12      0.0167832000
_diffrn_orient_matrix_UB_13      0.0302317000
_diffrn_orient_matrix_UB_21      -0.0198437000
_diffrn_orient_matrix_UB_22      0.1170595000
_diffrn_orient_matrix_UB_23      -0.0475531000
_diffrn_orient_matrix_UB_31      0.0199970000
_diffrn_orient_matrix_UB_32      0.0614766000
_diffrn_orient_matrix_UB_33      0.0823430000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4474
_reflns_number_total             4932
_reflns_odcompleteness_completeness 99.94
_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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4932
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.056
_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)+(0.0543P)²+3.6240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_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
Co1 Co 0.66652(2) -0.22929(3) 0.52626(2) 0.02248(10) Uani 1 1 d . . . . .
Co2 Co 0.5000 0.5000 0.0000 0.01957(11) Uani 1 2 d S T P . .
O1 O 0.74326(7) 0.23846(14) 0.89478(10) 0.0348(4) Uani 1 1 d . . . . .
O2 O 0.79270(7) 0.11903(14) 0.87341(11) 0.0377(4) Uani 1 1 d . . . . .
O3 O 0.66485(9) -0.13360(18) 0.60735(13) 0.0518(5) Uani 1 1 d . . . . .
O4 O 0.56530(9) -0.14963(18) 0.53518(15) 0.0644(6) Uani 1 1 d . . . . .
O5 O 0.59779(7) -0.31964(14) 0.42270(10) 0.0344(3) Uani 1 1 d . . . . .
O6 O 0.66012(7) -0.44080(17) 0.42496(11) 0.0442(4) Uani 1 1 d . . . . .
O7 O 0.47702(7) 0.64239(13) 0.03865(11) 0.0337(3) Uani 1 1 d . . . . .
H7A H 0.4541 0.6213 0.0516 0.051 Uiso 1 1 d GR . . . .
H7B H 0.4564 0.6940 -0.0028 0.051 Uiso 1 1 d GR . . . .
N1 N 0.65484(8) -0.09061(15) 0.45374(12) 0.0280(4) Uani 1 1 d . . . . .
N2 N 0.67033(7) 0.05945(15) 0.40272(11) 0.0243(3) Uani 1 1 d . . . . .
N3 N 0.94188(7) 0.12037(14) 0.50489(11) 0.0243(3) Uani 1 1 d . . . . .
N4 N 0.85463(7) 0.20096(14) 0.45844(11) 0.0237(3) Uani 1 1 d . . . . .
N5 N 0.65852(7) 0.40111(15) 0.25591(11) 0.0259(4) Uani 1 1 d . . . . .
N6 N 0.57872(7) 0.47664(15) 0.13258(11) 0.0271(4) Uani 1 1 d . . . . .
C1 C 0.59898(10) -0.0394(2) 0.38932(18) 0.0426(6) Uani 1 1 d . . . . .
H1 H 0.5610 -0.0647 0.3708 0.051 Uiso 1 1 calc R . . . .
C2 C 0.60749(10) 0.0523(2) 0.35727(18) 0.0445(6) Uani 1 1 d . . . . .
H2 H 0.5772 0.1013 0.3133 0.053 Uiso 1 1 calc R . . . .
C3 C 0.69631(9) -0.02978(18) 0.45943(13) 0.0260(4) Uani 1 1 d . . . . .
H3 H 0.7383 -0.0459 0.4976 0.031 Uiso 1 1 calc R . . . .
C4 C 0.70054(8) 0.14208(16) 0.38901(12) 0.0219(4) Uani 1 1 d . . . . .
C5 C 0.66679(9) 0.23263(17) 0.33224(13) 0.0252(4) Uani 1 1 d . . . . .
H5 H 0.6249 0.2394 0.3036 0.030 Uiso 1 1 calc R . . . .
C6 C 0.69580(9) 0.31295(17) 0.31845(13) 0.0247(4) Uani 1 1 d . . . . .
C7 C 0.75811(9) 0.30590(18) 0.36039(14) 0.0271(4) Uani 1 1 d . . . . .
H7 H 0.7773 0.3606 0.3510 0.033 Uiso 1 1 calc R . . . .
C8 C 0.79084(8) 0.21371(17) 0.41711(13) 0.0237(4) Uani 1 1 d . . . . .
C9 C 0.76332(8) 0.13192(17) 0.43251(13) 0.0236(4) Uani 1 1 d . . . . .
H9 H 0.7862 0.0714 0.4710 0.028 Uiso 1 1 calc R . . . .
C10 C 0.89660(10) 0.28917(18) 0.48914(16) 0.0334(5) Uani 1 1 d . . . . .
H10 H 0.8897 0.3677 0.4898 0.040 Uiso 1 1 calc R . . . .
C11 C 0.94996(10) 0.23850(18) 0.51820(16) 0.0321(5) Uani 1 1 d . . . . .
H11 H 0.9867 0.2775 0.5435 0.039 Uiso 1 1 calc R . . . .
C12 C 0.88390(8) 0.10102(17) 0.46898(13) 0.0229(4) Uani 1 1 d . . . . .
H12 H 0.8655 0.0284 0.4530 0.028 Uiso 1 1 calc R . . . .
C13 C 0.66738(11) 0.51877(19) 0.26441(15) 0.0347(5) Uani 1 1 d . . . . .
H13 H 0.7005 0.5590 0.3124 0.042 Uiso 1 1 calc R . . . .
C14 C 0.60469(9) 0.38066(18) 0.17543(14) 0.0302(4) Uani 1 1 d . . . . .
H14 H 0.5883 0.3074 0.1534 0.036 Uiso 1 1 calc R . . . .
C15 C 0.61747(10) 0.56395(18) 0.18783(14) 0.0337(5) Uani 1 1 d . . . . .
H15 H 0.6105 0.6424 0.1747 0.040 Uiso 1 1 calc R . . . .
C16 C 0.74372(9) 0.15719(17) 0.85265(13) 0.0269(4) Uani 1 1 d . . . . .
C17 C 0.68262(9) 0.10898(17) 0.77613(13) 0.0257(4) Uani 1 1 d . . . . .
C18 C 0.67916(9) 0.02282(18) 0.72519(13) 0.0264(4) Uani 1 1 d . . . . .
H18 H 0.7151 -0.0074 0.7395 0.032 Uiso 1 1 calc R . . . .
C19 C 0.62177(10) -0.01859(18) 0.65247(14) 0.0278(4) Uani 1 1 d . . . . .
C20 C 0.56833(10) 0.0272(2) 0.63194(16) 0.0356(5) Uani 1 1 d . . . . .
H20 H 0.5300 -0.0003 0.5839 0.043 Uiso 1 1 calc R . . . .
C21 C 0.57175(10) 0.1135(2) 0.68243(17) 0.0394(5) Uani 1 1 d . . . . .
H21 H 0.5358 0.1442 0.6678 0.047 Uiso 1 1 calc R . . . .
C22 C 0.62870(10) 0.15411(19) 0.75480(15) 0.0323(5) Uani 1 1 d . . . . .
H22 H 0.6309 0.2114 0.7891 0.039 Uiso 1 1 calc R . . . .
C23 C 0.61659(11) -0.10765(18) 0.59409(14) 0.0318(5) Uani 1 1 d . . . . .
C24 C 0.60876(9) -0.40511(18) 0.39401(13) 0.0259(4) Uani 1 1 d . . . . .
C25 C 0.55225(8) -0.46704(17) 0.31781(12) 0.0232(4) Uani 1 1 d . . . . .
C26 C 0.55227(10) -0.5871(2) 0.31656(14) 0.0354(5) Uani 1 1 d . . . . .
H26 H 0.5876 -0.6275 0.3607 0.043 Uiso 1 1 calc R . . . .
C27 C 0.5000 -0.6471(3) 0.2500 0.0466(9) Uani 1 2 d S T P . .
H27 H 0.5000 -0.7275 0.2500 0.056 Uiso 1 2 calc RS T P . .
C28 C 0.5000 -0.4070(2) 0.2500 0.0230(5) Uani 1 2 d S T P . .
H28 H 0.5000 -0.3266 0.2500 0.028 Uiso 1 2 calc RS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9931(15) 4_646 ?
Co1 O2 2.3442(16) 4_646 ?
Co1 O3 2.0002(18) . ?
Co1 O5 2.0028(15) . ?
Co1 N1 2.0484(18) . ?
Co1 C16 2.482(2) 4_646 ?
Co2 O7 2.0965(15) 5_665 ?
Co2 O7 2.0965(15) . ?
Co2 N3 2.2067(16) 4_655 ?
Co2 N3 2.2067(16) 8_455 ?
Co2 N6 2.1266(17) . ?
Co2 N6 2.1266(17) 5_665 ?
O1 Co1 1.9931(15) 4_656 ?
O1 C16 1.273(3) . ?
O2 Co1 2.3442(16) 4_656 ?
O2 C16 1.244(3) . ?
O3 C23 1.250(3) . ?
O4 C23 1.240(3) . ?
O5 C24 1.281(3) . ?
O6 C24 1.229(3) . ?
N1 C1 1.377(3) . ?
N1 C3 1.310(3) . ?
N2 C2 1.385(2) . ?
N2 C3 1.353(3) . ?
N2 C4 1.424(2) . ?
N3 Co2 2.2066(16) 4_645 ?
N3 C11 1.382(3) . ?
N3 C12 1.320(2) . ?
N4 C8 1.430(2) . ?
N4 C10 1.375(3) . ?
N4 C12 1.357(3) . ?
N5 C6 1.425(2) . ?
N5 C13 1.374(3) . ?
N5 C14 1.353(3) . ?
N6 C14 1.304(3) . ?
N6 C15 1.375(3) . ?
C1 C2 1.342(3) . ?
C4 C5 1.383(3) . ?
C4 C9 1.393(2) . ?
C5 C6 1.382(3) . ?
C6 C7 1.385(3) . ?
C7 C8 1.393(3) . ?
C8 C9 1.382(3) . ?
C10 C11 1.354(3) . ?
C13 C15 1.359(3) . ?
C16 Co1 2.482(2) 4_656 ?
C16 C17 1.501(3) . ?
C17 C18 1.388(3) . ?
C17 C22 1.395(3) . ?
C18 C19 1.398(3) . ?
C19 C20 1.392(3) . ?
C19 C23 1.499(3) . ?
C20 C21 1.383(4) . ?
C21 C22 1.387(3) . ?
C24 C25 1.507(3) . ?
C25 C26 1.389(3) . ?
C25 C28 1.392(2) . ?
C26 C27 1.385(3) . ?
C27 C26 1.385(3) 2_655 ?
C28 C25 1.392(2) 2_655 ?

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 60.27(6) 4_646 4_646 ?
O1 Co1 O3 98.25(8) 4_646 . ?
O1 Co1 O5 128.49(7) 4_646 . ?
O1 Co1 N1 104.58(6) 4_646 . ?
O1 Co1 C16 30.62(7) 4_646 4_646 ?
O2 Co1 C16 29.71(6) 4_646 4_646 ?
O3 Co1 O2 88.04(8) . 4_646 ?
O3 Co1 O5 128.47(7) . . ?
O3 Co1 N1 94.19(8) . . ?
O3 Co1 C16 92.09(8) . 4_646 ?
O5 Co1 O2 96.80(6) . 4_646 ?
O5 Co1 N1 93.54(7) . . ?
O5 Co1 C16 116.33(7) . 4_646 ?
N1 Co1 O2 164.83(6) . 4_646 ?
N1 Co1 C16 135.13(7) . 4_646 ?
O7 Co2 O7 180.0 5_665 . ?
O7 Co2 N3 86.62(6) 5_665 8_455 ?
O7 Co2 N3 93.38(6) . 8_455 ?
O7 Co2 N3 93.38(6) 5_665 4_655 ?
O7 Co2 N3 86.62(6) . 4_655 ?
O7 Co2 N6 92.42(6) 5_665 . ?
O7 Co2 N6 92.42(6) . 5_665 ?
O7 Co2 N6 87.58(6) . . ?
O7 Co2 N6 87.58(6) 5_665 5_665 ?
N3 Co2 N3 180.00(8) 4_655 8_455 ?
N6 Co2 N3 85.82(6) 5_665 8_455 ?
N6 Co2 N3 94.18(6) 5_665 4_655 ?
N6 Co2 N3 85.81(6) . 4_655 ?
N6 Co2 N3 94.19(6) . 8_455 ?
N6 Co2 N6 180.0 . 5_665 ?
C16 O1 Co1 96.45(13) . 4_656 ?
C16 O2 Co1 81.30(12) . 4_656 ?
C23 O3 Co1 123.82(16) . . ?
C24 O5 Co1 121.17(13) . . ?
C1 N1 Co1 124.69(14) . . ?
C3 N1 Co1 129.35(14) . . ?
C3 N1 C1 105.91(18) . . ?
C2 N2 C4 126.14(18) . . ?
C3 N2 C2 106.40(17) . . ?
C3 N2 C4 127.41(16) . . ?
C11 N3 Co2 126.63(13) . 4_645 ?
C12 N3 Co2 124.76(13) . 4_645 ?
C12 N3 C11 105.43(16) . . ?
C10 N4 C8 126.08(17) . . ?
C12 N4 C8 126.52(17) . . ?
C12 N4 C10 107.25(15) . . ?
C13 N5 C6 128.74(18) . . ?
C14 N5 C6 123.93(18) . . ?
C14 N5 C13 107.29(17) . . ?
C14 N6 Co2 128.99(15) . . ?
C14 N6 C15 105.76(17) . . ?
C15 N6 Co2 124.76(14) . . ?
C2 C1 N1 109.86(19) . . ?
C1 C2 N2 106.37(19) . . ?
N1 C3 N2 111.45(17) . . ?
C5 C4 N2 119.13(16) . . ?
C5 C4 C9 120.51(18) . . ?
C9 C4 N2 120.36(17) . . ?
C6 C5 C4 119.42(17) . . ?
C5 C6 N5 117.40(17) . . ?
C5 C6 C7 121.84(18) . . ?
C7 C6 N5 120.69(18) . . ?
C6 C7 C8 117.40(18) . . ?
C7 C8 N4 118.78(17) . . ?
C9 C8 N4 118.89(17) . . ?
C9 C8 C7 122.29(17) . . ?
C8 C9 C4 118.54(17) . . ?
C11 C10 N4 106.01(18) . . ?
C10 C11 N3 110.13(18) . . ?
N3 C12 N4 111.18(17) . . ?
C15 C13 N5 105.41(19) . . ?
N6 C14 N5 111.47(18) . . ?
C13 C15 N6 110.06(19) . . ?
O1 C16 Co1 52.93(10) . 4_656 ?
O1 C16 C17 117.38(18) . . ?
O2 C16 Co1 68.99(11) . 4_656 ?
O2 C16 O1 121.72(19) . . ?
O2 C16 C17 120.89(19) . . ?
C17 C16 Co1 169.11(15) . 4_656 ?
C18 C17 C16 120.84(18) . . ?
C18 C17 C22 119.90(19) . . ?
C22 C17 C16 119.23(19) . . ?
C17 C18 C19 120.14(19) . . ?
C18 C19 C23 121.3(2) . . ?
C20 C19 C18 119.3(2) . . ?
C20 C19 C23 119.3(2) . . ?
C21 C20 C19 120.5(2) . . ?
C20 C21 C22 120.1(2) . . ?
C21 C22 C17 120.0(2) . . ?
O3 C23 C19 117.2(2) . . ?
O4 C23 O3 123.9(2) . . ?
O4 C23 C19 118.9(2) . . ?
O5 C24 C25 114.80(17) . . ?
O6 C24 O5 125.6(2) . . ?
O6 C24 C25 119.5(2) . . ?
C26 C25 C24 118.74(18) . . ?
C26 C25 C28 119.56(19) . . ?
C28 C25 C24 121.70(19) . . ?
C27 C26 C25 120.3(2) . . ?
C26 C27 C26 120.0(3) 2_655 . ?
C25 C28 C25 120.2(3) 2_655 . ?

_olex2_date_sample_data_collection 1413190953.28
_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_compound-3
_database_code_depnum_ccdc_archive 'CCDC 1407250'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;

_audit_creation_date             2015-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H20 N6 Ni O6, 0.5(H2 O)'
_chemical_formula_sum            'C23 H21 N6 Ni O6.50'
_chemical_formula_weight         544.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 N1 O1 H1 Ni1'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.65677(16)
_cell_length_b                   15.8377(2)
_cell_length_c                   17.8327(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4421.92(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22300
_cell_measurement_temperature    279(2)
_cell_measurement_theta_max      71.4230
_cell_measurement_theta_min      4.6700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.32
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38853
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.557
_diffrn_reflns_theta_min         4.682
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      279(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega  -31.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega   57.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  178.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   98.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -28.0000 -124.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   98.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   98.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00  110.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -30.0000 71

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   98.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  110.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  150.0000 71

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 16 omega   41.00  126.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
 17 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
 18 omega    2.00   28.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   92.0000   65.3211 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   18.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   38.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
 20 omega  -31.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
 21 omega   57.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  178.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 22 omega    2.00   29.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   91.0000  143.1485 27

#__ type_ start__ end____ width___ exp.time_
 23 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
 24 omega   91.00  152.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 61

#__ type_ start__ end____ width___ exp.time_
 25 omega   91.00  176.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 26 omega   70.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  150.0000 108

#__ type_ start__ end____ width___ exp.time_
 27 omega   70.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -90.0000 108

#__ type_ start__ end____ width___ exp.time_
 28 omega   70.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   30.0000 108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0107858000
_diffrn_orient_matrix_UB_12      -0.0238800000
_diffrn_orient_matrix_UB_13      0.0831753000
_diffrn_orient_matrix_UB_21      0.0942034000
_diffrn_orient_matrix_UB_22      0.0227038000
_diffrn_orient_matrix_UB_23      0.0145252000
_diffrn_orient_matrix_UB_31      -0.0261343000
_diffrn_orient_matrix_UB_32      0.0916404000
_diffrn_orient_matrix_UB_33      0.0179767000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4151
_reflns_number_total             4293
_reflns_odcompleteness_completeness 99.86
_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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.079
_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)+(0.0514P)²+3.4743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1037
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O7(0.5) H7a(0.5) H7b(0.5)
3.a Free rotating group:
 O7(H7a,H7b)
3.b Rotating group:
 O5(H5a,H5b), O6(H6a)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.50477(2) 0.49550(2) 0.27034(2) 0.02113(11) Uani 1 1 d . . . . .
O1 O 0.60900(8) 0.44262(9) 0.32617(7) 0.0308(3) Uani 1 1 d . . . . .
O2 O 0.64323(13) 0.33539(14) 0.25027(11) 0.0655(6) Uani 1 1 d . . . . .
O3 O 0.74931(11) 0.43371(11) 0.58445(9) 0.0479(4) Uani 1 1 d . . . . .
O4 O 0.88956(11) 0.41827(14) 0.57663(9) 0.0568(5) Uani 1 1 d . . . . .
O5 O 0.52412(10) 0.41434(11) 0.17927(8) 0.0434(4) Uani 1 1 d . . . . .
H5A H 0.4791 0.3835 0.1714 0.065 Uiso 1 1 d GR . . . .
H5B H 0.5669 0.3809 0.1881 0.065 Uiso 1 1 d GR . . . .
O6 O 0.59641(10) 0.57767(12) 0.22183(9) 0.0426(4) Uani 1 1 d . . . . .
H6A H 0.6487 0.5691 0.2402 0.064 Uiso 1 1 d GR . . . .
O7 O 0.9824(3) 0.5455(3) 0.5347(2) 0.0590(10) Uani 0.5 1 d . . P . .
H7A H 0.9605 0.4970 0.5417 0.088 Uiso 0.5 1 d G . P . .
H7B H 1.0202 0.5423 0.5006 0.088 Uiso 0.5 1 d G . P . .
N1 N 0.48898(9) 0.58162(10) 0.35794(9) 0.0242(3) Uani 1 1 d . . . . .
N2 N 0.43054(9) 0.67942(10) 0.42963(8) 0.0235(3) Uani 1 1 d . . . . .
N3 N 0.07197(10) 0.90640(10) 0.32372(8) 0.0254(3) Uani 1 1 d . . . . .
N4 N 0.17100(10) 0.83962(10) 0.38821(9) 0.0260(3) Uani 1 1 d . . . . .
N5 N 0.40626(10) 0.94792(10) 0.70865(8) 0.0255(3) Uani 1 1 d . . . . .
N6 N 0.34102(10) 0.88860(10) 0.61259(8) 0.0257(3) Uani 1 1 d . . . . .
C1 C 0.65501(13) 0.38078(14) 0.30690(11) 0.0323(4) Uani 1 1 d . . . . .
C2 C 0.72845(12) 0.35871(12) 0.35756(11) 0.0287(4) Uani 1 1 d . . . . .
C3 C 0.79082(13) 0.30306(14) 0.33180(12) 0.0366(5) Uani 1 1 d . . . . .
H3 H 0.7853 0.2782 0.2848 0.044 Uiso 1 1 calc R . . . .
C4 C 0.86105(15) 0.28469(16) 0.37605(13) 0.0440(5) Uani 1 1 d . . . . .
H4 H 0.9025 0.2474 0.3588 0.053 Uiso 1 1 calc R . . . .
C5 C 0.86956(13) 0.32161(15) 0.44576(12) 0.0379(5) Uani 1 1 d . . . . .
H5 H 0.9176 0.3102 0.4748 0.046 Uiso 1 1 calc R . . . .
C6 C 0.80677(12) 0.37572(12) 0.47290(11) 0.0292(4) Uani 1 1 d . . . . .
C7 C 0.73637(12) 0.39371(12) 0.42831(11) 0.0284(4) Uani 1 1 d . . . . .
H7 H 0.6941 0.4297 0.4462 0.034 Uiso 1 1 calc R . . . .
C8 C 0.81431(13) 0.41349(13) 0.55045(11) 0.0329(4) Uani 1 1 d . . . . .
C9 C 0.43711(12) 0.64677(12) 0.35967(10) 0.0260(4) Uani 1 1 d . . . . .
H9 H 0.4084 0.6679 0.3180 0.031 Uiso 1 1 calc R . . . .
C10 C 0.51821(13) 0.57207(13) 0.43014(11) 0.0314(4) Uani 1 1 d . . . . .
H10 H 0.5567 0.5310 0.4458 0.038 Uiso 1 1 calc R . . . .
C11 C 0.48272(14) 0.63123(14) 0.47487(11) 0.0338(4) Uani 1 1 d . . . . .
H11 H 0.4917 0.6381 0.5261 0.041 Uiso 1 1 calc R . . . .
C12 C 0.37369(11) 0.74475(11) 0.45241(9) 0.0230(3) Uani 1 1 d . . . . .
C13 C 0.38690(11) 0.78593(12) 0.51995(10) 0.0257(4) Uani 1 1 d . . . . .
H13 H 0.4338 0.7727 0.5498 0.031 Uiso 1 1 calc R . . . .
C14 C 0.32895(12) 0.84726(11) 0.54227(10) 0.0246(4) Uani 1 1 d . . . . .
C15 C 0.25811(13) 0.86757(13) 0.49917(10) 0.0274(4) Uani 1 1 d . . . . .
H15 H 0.2199 0.9090 0.5146 0.033 Uiso 1 1 calc R . . . .
C16 C 0.24598(12) 0.82419(12) 0.43228(10) 0.0253(4) Uani 1 1 d . . . . .
C17 C 0.30309(12) 0.76356(12) 0.40820(10) 0.0255(4) Uani 1 1 d . . . . .
H17 H 0.2944 0.7357 0.3629 0.031 Uiso 1 1 calc R . . . .
C18 C 0.13953(12) 0.91557(12) 0.36721(10) 0.0262(4) Uani 1 1 d . . . . .
H18 H 0.1624 0.9673 0.3815 0.031 Uiso 1 1 calc R . . . .
C19 C 0.05908(13) 0.82035(13) 0.31747(11) 0.0316(4) Uani 1 1 d . . . . .
H19 H 0.0154 0.7949 0.2903 0.038 Uiso 1 1 calc R . . . .
C20 C 0.11968(13) 0.77881(13) 0.35681(11) 0.0332(4) Uani 1 1 d . . . . .
H20 H 0.1255 0.7206 0.3617 0.040 Uiso 1 1 calc R . . . .
C21 C 0.27900(13) 0.91341(16) 0.66154(12) 0.0420(6) Uani 1 1 d . . . . .
H21 H 0.2203 0.9068 0.6557 0.050 Uiso 1 1 calc R . . . .
C22 C 0.41644(12) 0.91077(13) 0.64339(11) 0.0294(4) Uani 1 1 d . . . . .
H22 H 0.4692 0.9010 0.6211 0.035 Uiso 1 1 calc R . . . .
C23 C 0.31966(13) 0.94958(16) 0.72016(12) 0.0407(5) Uani 1 1 d . . . . .
H23 H 0.2929 0.9722 0.7621 0.049 Uiso 1 1 calc R . . . .
H6B H 0.608(2) 0.569(2) 0.179(2) 0.069(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.0869(13) . ?
Ni1 O5 2.0933(15) . ?
Ni1 O6 2.1214(16) . ?
Ni1 N1 2.0885(15) . ?
Ni1 N3 2.0833(15) 7_655 ?
Ni1 N5 2.0958(15) 8_575 ?
O1 C1 1.263(2) . ?
O2 C1 1.253(3) . ?
O3 C8 1.227(3) . ?
O4 C8 1.270(3) . ?
N1 C9 1.314(2) . ?
N1 C10 1.375(2) . ?
N2 C9 1.354(2) . ?
N2 C11 1.379(2) . ?
N2 C12 1.424(2) . ?
N3 Ni1 2.0834(15) 7_665 ?
N3 C18 1.320(2) . ?
N3 C19 1.382(2) . ?
N4 C16 1.434(2) . ?
N4 C18 1.353(2) . ?
N4 C20 1.373(2) . ?
N5 Ni1 2.0958(15) 8_576 ?
N5 C22 1.314(2) . ?
N5 C23 1.372(3) . ?
N6 C14 1.427(2) . ?
N6 C21 1.364(2) . ?
N6 C22 1.349(2) . ?
C1 C2 1.504(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.384(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.380(3) . ?
C5 C6 1.391(3) . ?
C6 C7 1.389(3) . ?
C6 C8 1.511(3) . ?
C10 C11 1.350(3) . ?
C12 C13 1.385(2) . ?
C12 C17 1.390(2) . ?
C13 C14 1.388(3) . ?
C14 C15 1.387(3) . ?
C15 C16 1.390(3) . ?
C16 C17 1.381(3) . ?
C19 C20 1.351(3) . ?
C21 C23 1.351(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O5 90.60(6) . . ?
O1 Ni1 O6 84.95(6) . . ?
O1 Ni1 N1 89.88(6) . . ?
O1 Ni1 N5 175.91(6) . 8_575 ?
O5 Ni1 O6 87.84(7) . . ?
O5 Ni1 N5 87.81(6) . 8_575 ?
N1 Ni1 O5 176.86(7) . . ?
N1 Ni1 O6 89.11(7) . . ?
N1 Ni1 N5 91.50(6) . 8_575 ?
N3 Ni1 O1 87.78(6) 7_655 . ?
N3 Ni1 O5 91.26(7) 7_655 . ?
N3 Ni1 O6 172.66(7) 7_655 . ?
N3 Ni1 N1 91.85(6) 7_655 . ?
N3 Ni1 N5 96.02(6) 7_655 8_575 ?
N5 Ni1 O6 91.22(6) 8_575 . ?
C1 O1 Ni1 128.84(12) . . ?
C9 N1 Ni1 127.14(12) . . ?
C9 N1 C10 105.68(15) . . ?
C10 N1 Ni1 126.10(13) . . ?
C9 N2 C11 106.41(15) . . ?
C9 N2 C12 125.99(15) . . ?
C11 N2 C12 127.28(15) . . ?
C18 N3 Ni1 131.01(13) . 7_665 ?
C18 N3 C19 105.84(16) . . ?
C19 N3 Ni1 123.15(12) . 7_665 ?
C18 N4 C16 126.99(16) . . ?
C18 N4 C20 107.31(15) . . ?
C20 N4 C16 125.66(16) . . ?
C22 N5 Ni1 124.55(13) . 8_576 ?
C22 N5 C23 105.14(16) . . ?
C23 N5 Ni1 129.85(13) . 8_576 ?
C21 N6 C14 126.90(16) . . ?
C22 N6 C14 126.38(15) . . ?
C22 N6 C21 106.72(15) . . ?
O1 C1 C2 116.92(17) . . ?
O2 C1 O1 125.45(18) . . ?
O2 C1 C2 117.61(18) . . ?
C3 C2 C1 119.01(18) . . ?
C7 C2 C1 121.56(17) . . ?
C7 C2 C3 119.42(18) . . ?
C4 C3 C2 120.1(2) . . ?
C5 C4 C3 120.1(2) . . ?
C4 C5 C6 120.41(19) . . ?
C5 C6 C8 120.46(18) . . ?
C7 C6 C5 119.22(19) . . ?
C7 C6 C8 120.31(17) . . ?
C2 C7 C6 120.73(18) . . ?
O3 C8 O4 124.9(2) . . ?
O3 C8 C6 119.38(18) . . ?
O4 C8 C6 115.63(18) . . ?
N1 C9 N2 111.62(16) . . ?
C11 C10 N1 109.87(17) . . ?
C10 C11 N2 106.40(17) . . ?
C13 C12 N2 119.79(16) . . ?
C13 C12 C17 120.73(16) . . ?
C17 C12 N2 119.41(15) . . ?
C12 C13 C14 118.78(17) . . ?
C13 C14 N6 119.12(16) . . ?
C15 C14 N6 119.10(16) . . ?
C15 C14 C13 121.75(16) . . ?
C14 C15 C16 118.05(17) . . ?
C15 C16 N4 119.88(17) . . ?
C17 C16 N4 118.58(16) . . ?
C17 C16 C15 121.49(17) . . ?
C16 C17 C12 119.19(16) . . ?
N3 C18 N4 110.91(16) . . ?
C20 C19 N3 109.62(17) . . ?
C19 C20 N4 106.33(17) . . ?
C23 C21 N6 106.37(18) . . ?
N5 C22 N6 111.78(16) . . ?
C21 C23 N5 109.99(18) . . ?

_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_compound-4
_database_code_depnum_ccdc_archive 'CCDC 1407251'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;

_audit_creation_date             2015-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H17 Cu N5 O6'
_chemical_formula_sum            'C27 H17 Cu N5 O6'
_chemical_formula_weight         570.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   23.2430(12)
_cell_length_b                   9.9760(5)
_cell_length_c                   20.9258(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.8580(10)
_cell_angle_gamma                90
_cell_volume                     4643.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14227
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         28.157
_diffrn_reflns_theta_min         1.829
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4642
_reflns_number_total             5539
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.026
_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)+(0.0440P)²+4.6530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0841
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.53619(2) 0.34068(2) 0.44821(2) 0.01634(7) Uani 1 1 d . . . . .
O1 O 0.47829(6) 0.35480(12) 0.50409(6) 0.0193(3) Uani 1 1 d . . . . .
O2 O 0.48802(7) 0.48464(12) 0.59320(6) 0.0254(3) Uani 1 1 d . . . . .
O3 O 0.47033(6) -0.13824(12) 0.55547(6) 0.0205(3) Uani 1 1 d . . . . .
O4 O 0.54673(6) -0.21532(13) 0.63635(7) 0.0239(3) Uani 1 1 d . . . . .
O5 O 0.60265(7) 0.30072(16) 0.82227(7) 0.0372(4) Uani 1 1 d . . . . .
O6 O 0.64484(8) 0.10026(16) 0.81791(7) 0.0417(4) Uani 1 1 d . . . . .
H6 H 0.6640 0.1185 0.8564 0.063 Uiso 1 1 calc GR . . . .
N1 N 0.59048(7) 0.32225(15) 0.38751(8) 0.0214(3) Uani 1 1 d . . . . .
N2 N 0.88595(7) 0.16023(15) 0.45630(8) 0.0212(3) Uani 1 1 d . . . . .
N3 N 0.76209(7) 0.13255(17) 0.20999(8) 0.0238(3) Uani 1 1 d . . . . .
N4 N 0.66818(7) 0.20705(16) 0.18769(7) 0.0191(3) Uani 1 1 d . . . . .
H4 H 0.6323 0.2293 0.1652 0.023 Uiso 1 1 calc R . . . .
N5 N 0.69285(8) 0.1075(2) -0.04500(8) 0.0333(4) Uani 1 1 d . . . . .
C1 C 0.49276(8) 0.37438(17) 0.56648(9) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.51637(8) 0.25946(17) 0.61305(9) 0.0170(3) Uani 1 1 d . . . . .
C3 C 0.54783(8) 0.28132(17) 0.67987(9) 0.0201(4) Uani 1 1 d . . . . .
H3 H 0.5523 0.3681 0.6969 0.024 Uiso 1 1 calc R . . . .
C4 C 0.57253(8) 0.17436(18) 0.72113(9) 0.0208(4) Uani 1 1 d . . . . .
C5 C 0.60773(9) 0.2007(2) 0.79226(9) 0.0254(4) Uani 1 1 d . . . . .
C6 C 0.56306(8) 0.04378(18) 0.69668(9) 0.0209(4) Uani 1 1 d . . . . .
H6A H 0.5796 -0.0280 0.7243 0.025 Uiso 1 1 calc R . . . .
C7 C 0.52878(8) 0.02032(17) 0.63092(9) 0.0176(3) Uani 1 1 d . . . . .
C8 C 0.51512(8) -0.12038(17) 0.60627(9) 0.0166(3) Uani 1 1 d . . . . .
C9 C 0.50670(8) 0.12841(17) 0.58905(9) 0.0180(3) Uani 1 1 d . . . . .
H9 H 0.4853 0.1132 0.5447 0.022 Uiso 1 1 calc R . . . .
C10 C 0.57874(10) 0.3783(2) 0.32697(10) 0.0292(4) Uani 1 1 d . . . . .
H10 H 0.5476 0.4402 0.3142 0.035 Uiso 1 1 calc R . . . .
C11 C 0.61077(10) 0.3483(2) 0.28276(10) 0.0307(5) Uani 1 1 d . . . . .
H11 H 0.6006 0.3888 0.2409 0.037 Uiso 1 1 calc R . . . .
C12 C 0.65820(8) 0.25804(18) 0.30039(9) 0.0196(4) Uani 1 1 d . . . . .
C13 C 0.67107(9) 0.2028(2) 0.36405(10) 0.0268(4) Uani 1 1 d . . . . .
H13 H 0.7030 0.1435 0.3789 0.032 Uiso 1 1 calc R . . . .
C14 C 0.63662(9) 0.2357(2) 0.40493(10) 0.0297(4) Uani 1 1 d . . . . .
H14 H 0.6457 0.1961 0.4469 0.036 Uiso 1 1 calc R . . . .
C15 C 0.69252(8) 0.21635(18) 0.25544(9) 0.0191(4) Uani 1 1 d . . . . .
C16 C 0.75086(8) 0.17092(18) 0.26793(9) 0.0206(4) Uani 1 1 d . . . . .
C17 C 0.79811(8) 0.16658(19) 0.33250(9) 0.0204(4) Uani 1 1 d . . . . .
C18 C 0.82539(9) 0.0474(2) 0.35906(10) 0.0267(4) Uani 1 1 d . . . . .
H18 H 0.8149 -0.0325 0.3357 0.032 Uiso 1 1 calc R . . . .
C19 C 0.86837(9) 0.0482(2) 0.42061(10) 0.0260(4) Uani 1 1 d . . . . .
H19 H 0.8859 -0.0327 0.4381 0.031 Uiso 1 1 calc R . . . .
C20 C 0.86052(9) 0.27570(19) 0.42941(9) 0.0231(4) Uani 1 1 d . . . . .
H20 H 0.8731 0.3548 0.4528 0.028 Uiso 1 1 calc R . . . .
C21 C 0.81671(9) 0.28301(19) 0.36892(9) 0.0242(4) Uani 1 1 d . . . . .
H21 H 0.7998 0.3652 0.3526 0.029 Uiso 1 1 calc R . . . .
C22 C 0.71124(8) 0.15613(18) 0.16243(9) 0.0203(4) Uani 1 1 d . . . . .
C23 C 0.70379(8) 0.13658(18) 0.09114(9) 0.0211(4) Uani 1 1 d . . . . .
C24 C 0.65151(9) 0.1749(2) 0.04271(10) 0.0292(4) Uani 1 1 d . . . . .
H24 H 0.6191 0.2100 0.0548 0.035 Uiso 1 1 calc R . . . .
C25 C 0.64867(10) 0.1598(2) -0.02394(10) 0.0350(5) Uani 1 1 d . . . . .
H25 H 0.6139 0.1876 -0.0559 0.042 Uiso 1 1 calc R . . . .
C26 C 0.74256(10) 0.0695(2) 0.00206(10) 0.0348(5) Uani 1 1 d . . . . .
H26 H 0.7738 0.0321 -0.0115 0.042 Uiso 1 1 calc R . . . .
C27 C 0.75015(9) 0.0828(2) 0.06982(10) 0.0304(4) Uani 1 1 d . . . . .
H27 H 0.7858 0.0561 0.1007 0.036 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
Cu1 O1 2.0278(13) . ?
Cu1 O2 1.9548(13) 5_666 ?
Cu1 O3 2.0251(12) 5_656 ?
Cu1 N1 2.0418(16) . ?
Cu1 N2 2.2738(15) 7_656 ?
O1 C1 1.265(2) . ?
O2 Cu1 1.9548(13) 5_666 ?
O2 C1 1.253(2) . ?
O3 Cu1 2.0251(12) 5_656 ?
O3 C8 1.266(2) . ?
O4 C8 1.251(2) . ?
O5 C5 1.203(2) . ?
O6 C5 1.330(2) . ?
N1 C10 1.339(2) . ?
N1 C14 1.342(2) . ?
N2 Cu1 2.2737(15) 7_656 ?
N2 C19 1.340(2) . ?
N2 C20 1.342(2) . ?
N3 C16 1.367(2) . ?
N3 C22 1.327(2) . ?
N4 C15 1.369(2) . ?
N4 C22 1.359(2) . ?
N5 C25 1.335(3) . ?
N5 C26 1.337(3) . ?
C1 C2 1.502(2) . ?
C2 C3 1.394(2) . ?
C2 C9 1.395(2) . ?
C3 C4 1.388(2) . ?
C4 C5 1.499(3) . ?
C4 C6 1.394(2) . ?
C6 C7 1.395(2) . ?
C7 C8 1.497(2) . ?
C7 C9 1.390(2) . ?
C10 C11 1.378(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.392(3) . ?
C12 C15 1.459(2) . ?
C13 C14 1.370(3) . ?
C15 C16 1.381(3) . ?
C16 C17 1.474(2) . ?
C17 C18 1.386(3) . ?
C17 C21 1.388(3) . ?
C18 C19 1.382(3) . ?
C20 C21 1.377(3) . ?
C22 C23 1.464(2) . ?
C23 C24 1.391(3) . ?
C23 C27 1.388(3) . ?
C24 C25 1.385(3) . ?
C26 C27 1.383(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 176.67(6) . . ?
O1 Cu1 N2 89.18(5) . 7_656 ?
O2 Cu1 O1 92.28(5) 5_666 . ?
O2 Cu1 O3 149.71(5) 5_666 5_656 ?
O2 Cu1 N1 87.42(6) 5_666 . ?
O2 Cu1 N2 116.52(6) 5_666 7_656 ?
O3 Cu1 O1 92.08(5) 5_656 . ?
O3 Cu1 N1 86.54(6) 5_656 . ?
O3 Cu1 N2 93.50(5) 5_656 7_656 ?
N1 Cu1 N2 93.92(6) . 7_656 ?
C1 O1 Cu1 125.69(11) . . ?
C1 O2 Cu1 129.49(12) . 5_666 ?
C8 O3 Cu1 101.91(11) . 5_656 ?
C10 N1 Cu1 123.91(13) . . ?
C10 N1 C14 116.95(17) . . ?
C14 N1 Cu1 118.57(13) . . ?
C19 N2 Cu1 121.52(12) . 7_656 ?
C19 N2 C20 117.12(16) . . ?
C20 N2 Cu1 120.91(12) . 7_656 ?
C22 N3 C16 104.96(15) . . ?
C22 N4 C15 107.36(15) . . ?
C25 N5 C26 116.77(18) . . ?
O1 C1 C2 119.31(15) . . ?
O2 C1 O1 124.36(16) . . ?
O2 C1 C2 116.32(16) . . ?
C3 C2 C1 121.20(15) . . ?
C3 C2 C9 119.37(16) . . ?
C9 C2 C1 119.43(16) . . ?
C4 C3 C2 120.37(16) . . ?
C3 C4 C5 119.41(16) . . ?
C3 C4 C6 119.83(16) . . ?
C6 C4 C5 120.74(16) . . ?
O5 C5 O6 124.39(18) . . ?
O5 C5 C4 123.77(18) . . ?
O6 C5 C4 111.85(16) . . ?
C4 C6 C7 120.21(16) . . ?
C6 C7 C8 120.03(15) . . ?
C9 C7 C6 119.49(16) . . ?
C9 C7 C8 120.48(15) . . ?
O3 C8 C7 117.49(15) . . ?
O4 C8 O3 122.40(16) . . ?
O4 C8 C7 120.09(15) . . ?
C7 C9 C2 120.56(16) . . ?
N1 C10 C11 122.91(18) . . ?
C10 C11 C12 120.29(18) . . ?
C11 C12 C13 116.42(17) . . ?
C11 C12 C15 123.66(17) . . ?
C13 C12 C15 119.88(16) . . ?
C14 C13 C12 120.01(18) . . ?
N1 C14 C13 123.38(18) . . ?
N4 C15 C12 123.22(16) . . ?
N4 C15 C16 105.20(15) . . ?
C16 C15 C12 131.45(16) . . ?
N3 C16 C15 110.71(15) . . ?
N3 C16 C17 121.44(16) . . ?
C15 C16 C17 127.79(17) . . ?
C18 C17 C16 121.70(17) . . ?
C18 C17 C21 117.67(17) . . ?
C21 C17 C16 120.63(17) . . ?
C19 C18 C17 119.44(18) . . ?
N2 C19 C18 123.06(18) . . ?
N2 C20 C21 123.32(17) . . ?
C20 C21 C17 119.34(17) . . ?
N3 C22 N4 111.77(16) . . ?
N3 C22 C23 123.86(17) . . ?
N4 C22 C23 124.29(16) . . ?
C24 C23 C22 121.72(17) . . ?
C27 C23 C22 120.36(17) . . ?
C27 C23 C24 117.88(17) . . ?
C25 C24 C23 118.68(19) . . ?
N5 C25 C24 123.94(19) . . ?
N5 C26 C27 123.6(2) . . ?
C26 C27 C23 119.09(19) . . ?

_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_compound-1
_database_code_depnum_ccdc_archive 'CCDC 1415509'
_audit_update_record             
;
2015-07-28 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
_audit_creation_date             2015-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4957)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H24 Co N4 O6, H2 O0.5'
_chemical_formula_sum            'C35 H26 Co N4 O6.50'
_chemical_formula_weight         665.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   31.982(2)
_cell_length_b                   8.0580(6)
_cell_length_c                   28.638(2)
_cell_angle_alpha                90
_cell_angle_beta                 122.4490(10)
_cell_angle_gamma                90
_cell_volume                     6228.0(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.37
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            18836
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         28.902
_diffrn_reflns_theta_min         1.507
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5346
_reflns_number_total             7523
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.046
_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)+(0.0690P)²+1.4710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1297
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O7(0.5)
3.a Free rotating group:
 O7(H7A)
3.b Rotating group:
 O6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C25(H25), C27(H27), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.5000 0.03780(13) Uani 1 2 d S T P . .
Co2 Co 0.5000 1.93127(5) 0.2500 0.03712(12) Uani 1 2 d S T P . .
O1 O 0.46072(5) 0.4664(2) 0.41278(7) 0.0454(4) Uani 1 1 d . . . . .
O2 O 0.43174(5) 0.6279(2) 0.45083(6) 0.0418(4) Uani 1 1 d . . . . .
O3 O 0.23590(6) 0.5669(3) 0.15852(7) 0.0673(6) Uani 1 1 d . . . . .
O4 O 0.01762(6) 0.6160(3) 0.15760(8) 0.0714(6) Uani 1 1 d . . . . .
O5 O 0.05210(5) 0.4411(2) 0.22909(7) 0.0451(4) Uani 1 1 d . . . . .
O6 O 0.45593(6) 2.1216(2) 0.19167(7) 0.0510(4) Uani 1 1 d . . . . .
H6A H 0.4247 2.0935 0.1724 0.076 Uiso 1 1 d GR . . . .
H6B H 0.4655 2.1387 0.1686 0.076 Uiso 1 1 d GR . . . .
N1 N 0.54162(6) 0.7058(2) 0.49349(7) 0.0410(4) Uani 1 1 d . . . . .
N2 N 0.66615(6) 1.4124(2) 0.47929(7) 0.0408(4) Uani 1 1 d . . . . .
N3 N 0.84804(8) 1.3944(3) 0.62529(9) 0.0629(6) Uani 1 1 d . . . . .
N4 N 0.54040(6) 1.7423(2) 0.31180(7) 0.0416(4) Uani 1 1 d . . . . .
C1 C 0.42658(8) 0.5560(3) 0.40887(9) 0.0394(5) Uani 1 1 d . . . . .
C2 C 0.37828(8) 0.5685(3) 0.35437(9) 0.0398(5) Uani 1 1 d . . . . .
C3 C 0.33708(8) 0.6332(3) 0.35261(9) 0.0430(5) Uani 1 1 d . . . . .
H3 H 0.3405 0.6787 0.3843 0.052 Uiso 1 1 calc R . . . .
C4 C 0.29124(8) 0.6300(3) 0.30383(9) 0.0445(5) Uani 1 1 d . . . . .
H4 H 0.2637 0.6721 0.3029 0.053 Uiso 1 1 calc R . . . .
C5 C 0.28591(8) 0.5641(3) 0.25604(9) 0.0406(5) Uani 1 1 d . . . . .
C6 C 0.32774(8) 0.5065(3) 0.25776(10) 0.0472(6) Uani 1 1 d . . . . .
H6 H 0.3248 0.4672 0.2256 0.057 Uiso 1 1 calc R . . . .
C7 C 0.37341(8) 0.5071(3) 0.30660(10) 0.0472(6) Uani 1 1 d . . . . .
H7 H 0.4010 0.4662 0.3074 0.057 Uiso 1 1 calc R . . . .
C8 C 0.23710(8) 0.5622(3) 0.20175(9) 0.0434(5) Uani 1 1 d . . . . .
C9 C 0.19027(8) 0.5521(3) 0.20100(9) 0.0391(5) Uani 1 1 d . . . . .
C10 C 0.18746(8) 0.4747(3) 0.24279(9) 0.0429(5) Uani 1 1 d . . . . .
H10 H 0.2159 0.4306 0.2733 0.051 Uiso 1 1 calc R . . . .
C11 C 0.14288(8) 0.4632(3) 0.23916(9) 0.0427(5) Uani 1 1 d . . . . .
H11 H 0.1412 0.4086 0.2667 0.051 Uiso 1 1 calc R . . . .
C12 C 0.10028(8) 0.5327(3) 0.19456(9) 0.0384(5) Uani 1 1 d . . . . .
C13 C 0.10283(8) 0.6094(3) 0.15282(9) 0.0455(6) Uani 1 1 d . . . . .
H13 H 0.0745 0.6558 0.1227 0.055 Uiso 1 1 calc R . . . .
C14 C 0.14721(8) 0.6169(3) 0.15582(9) 0.0455(5) Uani 1 1 d . . . . .
H14 H 0.1484 0.6661 0.1272 0.055 Uiso 1 1 calc R . . . .
C15 C 0.05232(8) 0.5296(3) 0.19301(9) 0.0424(5) Uani 1 1 d . . . . .
C16 C 0.51864(9) 0.8485(3) 0.47115(11) 0.0558(7) Uani 1 1 d . . . . .
H16 H 0.4846 0.8535 0.4556 0.067 Uiso 1 1 calc R . . . .
C17 C 0.54221(9) 0.9895(3) 0.46962(12) 0.0544(7) Uani 1 1 d . . . . .
H17 H 0.5243 1.0868 0.4543 0.065 Uiso 1 1 calc R . . . .
C18 C 0.59278(8) 0.9861(3) 0.49093(8) 0.0383(5) Uani 1 1 d . . . . .
C19 C 0.61657(8) 0.8362(3) 0.51254(9) 0.0446(5) Uani 1 1 d . . . . .
H19 H 0.6503 0.8264 0.5266 0.053 Uiso 1 1 calc R . . . .
C20 C 0.59028(8) 0.7009(3) 0.51323(9) 0.0446(5) Uani 1 1 d . . . . .
H20 H 0.6072 0.6018 0.5281 0.053 Uiso 1 1 calc R . . . .
C21 C 0.61858(7) 1.1366(3) 0.48856(8) 0.0379(5) Uani 1 1 d . . . . .
C22 C 0.59270(7) 1.2515(3) 0.44650(8) 0.0388(5) Uani 1 1 d . . . . .
H22 H 0.5590 1.2372 0.4209 0.047 Uiso 1 1 calc R . . . .
C23 C 0.61724(7) 1.3874(3) 0.44287(8) 0.0374(5) Uani 1 1 d . . . . .
C24 C 0.69131(7) 1.3012(3) 0.52042(8) 0.0374(5) Uani 1 1 d . . . . .
C25 C 0.66862(7) 1.1626(3) 0.52603(8) 0.0371(5) Uani 1 1 d . . . . .
H25 H 0.6869 1.0878 0.5547 0.045 Uiso 1 1 calc R . . . .
C26 C 0.74548(7) 1.3334(3) 0.55826(9) 0.0417(5) Uani 1 1 d . . . . .
C27 C 0.76846(9) 1.4540(4) 0.54574(11) 0.0572(7) Uani 1 1 d . . . . .
H27 H 0.7498 1.5186 0.5142 0.069 Uiso 1 1 calc R . . . .
C28 C 0.81882(10) 1.4800(4) 0.57954(12) 0.0648(8) Uani 1 1 d . . . . .
H28 H 0.8330 1.5623 0.5696 0.078 Uiso 1 1 calc R . . . .
C29 C 0.82617(9) 1.2783(4) 0.63772(11) 0.0664(8) Uani 1 1 d . . . . .
H29 H 0.8458 1.2167 0.6698 0.080 Uiso 1 1 calc R . . . .
C30 C 0.77566(9) 1.2426(4) 0.60584(10) 0.0575(7) Uani 1 1 d . . . . .
H30 H 0.7624 1.1588 0.6164 0.069 Uiso 1 1 calc R . . . .
C31 C 0.59053(8) 1.5105(3) 0.39757(9) 0.0378(5) Uani 1 1 d . . . . .
C32 C 0.54018(8) 1.5359(3) 0.37163(10) 0.0483(6) Uani 1 1 d . . . . .
H32 H 0.5220 1.4752 0.3823 0.058 Uiso 1 1 calc R . . . .
C33 C 0.51706(8) 1.6509(3) 0.32996(10) 0.0515(6) Uani 1 1 d . . . . .
H33 H 0.4831 1.6662 0.3134 0.062 Uiso 1 1 calc R . . . .
C34 C 0.58907(8) 1.7159(3) 0.33631(10) 0.0472(6) Uani 1 1 d . . . . .
H34 H 0.6062 1.7758 0.3240 0.057 Uiso 1 1 calc R . . . .
C35 C 0.61524(8) 1.6043(3) 0.37899(10) 0.0470(6) Uani 1 1 d . . . . .
H35 H 0.6492 1.5920 0.3952 0.056 Uiso 1 1 calc R . . . .
O7 O -0.0642(2) 0.8841(7) 0.2462(2) 0.0802(13) Uani 0.5 1 d . . . . .
H7A H -0.0432 0.8601 0.2798 0.120 Uiso 1 1 d G . . . .
H7B H -0.058(2) 0.841(7) 0.227(2) 0.17(2) Uiso 1 1 d . . . . .




_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.1267(16) 5_666 ?
Co1 O1 2.1267(16) . ?
Co1 O2 2.1242(15) 5_666 ?
Co1 O2 2.1242(15) . ?
Co1 N1 2.1960(17) . ?
Co1 N1 2.1959(17) 5_666 ?
Co1 C1 2.440(2) . ?
Co1 C1 2.440(2) 5_666 ?
Co2 O5 2.0524(15) 3_565 ?
Co2 O5 2.0524(15) 4_565 ?
Co2 O6 2.1451(16) 2_655 ?
Co2 O6 2.1451(16) . ?
Co2 N4 2.1603(18) 2_655 ?
Co2 N4 2.1603(18) . ?
O1 C1 1.263(3) . ?
O2 C1 1.262(3) . ?
O3 C8 1.218(3) . ?
O4 C15 1.239(3) . ?
O5 Co2 2.0523(15) 3_435 ?
O5 C15 1.259(3) . ?
N1 C16 1.330(3) . ?
N1 C20 1.341(3) . ?
N2 C23 1.351(3) . ?
N2 C24 1.349(3) . ?
N3 C28 1.324(4) . ?
N3 C29 1.327(4) . ?
N4 C33 1.336(3) . ?
N4 C34 1.337(3) . ?
C1 C2 1.498(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.383(3) . ?
C3 C4 1.380(3) . ?
C4 C5 1.390(3) . ?
C5 C6 1.392(3) . ?
C5 C8 1.500(3) . ?
C6 C7 1.378(3) . ?
C8 C9 1.488(3) . ?
C9 C10 1.395(3) . ?
C9 C14 1.390(3) . ?
C10 C11 1.376(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.386(3) . ?
C12 C15 1.511(3) . ?
C13 C14 1.377(3) . ?
C16 C17 1.377(3) . ?
C17 C18 1.389(3) . ?
C18 C19 1.384(3) . ?
C18 C21 1.489(3) . ?
C19 C20 1.383(3) . ?
C21 C22 1.387(3) . ?
C21 C25 1.383(3) . ?
C22 C23 1.384(3) . ?
C23 C31 1.486(3) . ?
C24 C25 1.388(3) . ?
C24 C26 1.493(3) . ?
C26 C27 1.377(3) . ?
C26 C30 1.382(3) . ?
C27 C28 1.379(3) . ?
C29 C30 1.394(3) . ?
C31 C32 1.379(3) . ?
C31 C35 1.389(3) . ?
C32 C33 1.372(3) . ?
C34 C35 1.380(3) . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.0 5_666 . ?
O1 Co1 N1 89.96(6) . . ?
O1 Co1 N1 90.04(6) 5_666 . ?
O1 Co1 N1 90.03(6) . 5_666 ?
O1 Co1 N1 89.96(6) 5_666 5_666 ?
O1 Co1 C1 31.16(7) . . ?
O1 Co1 C1 148.84(7) . 5_666 ?
O1 Co1 C1 31.16(7) 5_666 5_666 ?
O1 Co1 C1 148.84(7) 5_666 . ?
O2 Co1 O1 62.22(6) 5_666 5_666 ?
O2 Co1 O1 62.22(6) . . ?
O2 Co1 O1 117.79(6) 5_666 . ?
O2 Co1 O1 117.78(6) . 5_666 ?
O2 Co1 O2 180.00(7) 5_666 . ?
O2 Co1 N1 88.19(6) . 5_666 ?
O2 Co1 N1 91.81(6) 5_666 5_666 ?
O2 Co1 N1 91.81(6) . . ?
O2 Co1 N1 88.19(6) 5_666 . ?
O2 Co1 C1 148.85(7) . 5_666 ?
O2 Co1 C1 148.85(7) 5_666 . ?
O2 Co1 C1 31.15(7) 5_666 5_666 ?
O2 Co1 C1 31.15(7) . . ?
N1 Co1 N1 180.0 5_666 . ?
N1 Co1 C1 87.20(7) 5_666 . ?
N1 Co1 C1 87.20(7) . 5_666 ?
N1 Co1 C1 92.80(7) . . ?
N1 Co1 C1 92.80(7) 5_666 5_666 ?
C1 Co1 C1 180.00(10) . 5_666 ?
O5 Co2 O5 175.59(10) 3_565 4_565 ?
O5 Co2 O6 84.41(6) 4_565 . ?
O5 Co2 O6 84.41(6) 3_565 2_655 ?
O5 Co2 O6 92.43(6) 4_565 2_655 ?
O5 Co2 O6 92.43(6) 3_565 . ?
O5 Co2 N4 90.59(7) 3_565 2_655 ?
O5 Co2 N4 92.52(6) 4_565 2_655 ?
O5 Co2 N4 92.52(6) 3_565 . ?
O5 Co2 N4 90.59(7) 4_565 . ?
O6 Co2 O6 88.74(10) 2_655 . ?
O6 Co2 N4 174.94(7) 2_655 2_655 ?
O6 Co2 N4 90.67(7) 2_655 . ?
O6 Co2 N4 174.94(7) . . ?
O6 Co2 N4 90.67(7) . 2_655 ?
N4 Co2 N4 90.35(10) 2_655 . ?
C1 O1 Co1 88.24(13) . . ?
C1 O2 Co1 88.36(13) . . ?
C15 O5 Co2 128.62(15) . 3_435 ?
C16 N1 Co1 119.36(15) . . ?
C16 N1 C20 116.4(2) . . ?
C20 N1 Co1 124.15(16) . . ?
C24 N2 C23 118.47(18) . . ?
C28 N3 C29 116.1(2) . . ?
C33 N4 Co2 119.58(14) . . ?
C33 N4 C34 116.37(19) . . ?
C34 N4 Co2 123.92(15) . . ?
O1 C1 Co1 60.60(11) . . ?
O1 C1 C2 119.3(2) . . ?
O2 C1 Co1 60.49(11) . . ?
O2 C1 O1 120.8(2) . . ?
O2 C1 C2 119.7(2) . . ?
C2 C1 Co1 171.61(16) . . ?
C3 C2 C1 119.3(2) . . ?
C7 C2 C1 120.8(2) . . ?
C7 C2 C3 119.7(2) . . ?
C4 C3 C2 120.0(2) . . ?
C3 C4 C5 120.4(2) . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 C8 122.3(2) . . ?
C6 C5 C8 118.6(2) . . ?
C7 C6 C5 120.7(2) . . ?
C6 C7 C2 120.1(2) . . ?
O3 C8 C5 120.1(2) . . ?
O3 C8 C9 120.3(2) . . ?
C9 C8 C5 119.7(2) . . ?
C10 C9 C8 122.7(2) . . ?
C14 C9 C8 118.7(2) . . ?
C14 C9 C10 118.6(2) . . ?
C11 C10 C9 120.4(2) . . ?
C10 C11 C12 120.5(2) . . ?
C11 C12 C15 120.0(2) . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 C15 120.71(19) . . ?
C14 C13 C12 120.1(2) . . ?
C13 C14 C9 121.0(2) . . ?
O4 C15 O5 126.4(2) . . ?
O4 C15 C12 117.6(2) . . ?
O5 C15 C12 115.97(19) . . ?
N1 C16 C17 123.9(2) . . ?
C16 C17 C18 119.9(2) . . ?
C17 C18 C21 120.5(2) . . ?
C19 C18 C17 116.4(2) . . ?
C19 C18 C21 123.1(2) . . ?
C20 C19 C18 120.1(2) . . ?
N1 C20 C19 123.2(2) . . ?
C22 C21 C18 119.74(18) . . ?
C25 C21 C18 121.81(19) . . ?
C25 C21 C22 118.40(19) . . ?
C23 C22 C21 119.70(18) . . ?
N2 C23 C22 121.89(19) . . ?
N2 C23 C31 117.40(18) . . ?
C22 C23 C31 120.70(18) . . ?
N2 C24 C25 122.10(18) . . ?
N2 C24 C26 115.79(19) . . ?
C25 C24 C26 122.07(19) . . ?
C21 C25 C24 119.44(19) . . ?
C27 C26 C24 120.5(2) . . ?
C27 C26 C30 116.2(2) . . ?
C30 C26 C24 123.3(2) . . ?
C26 C27 C28 120.7(3) . . ?
N3 C28 C27 123.6(3) . . ?
N3 C29 C30 124.2(3) . . ?
C26 C30 C29 119.2(2) . . ?
C32 C31 C23 121.8(2) . . ?
C32 C31 C35 116.9(2) . . ?
C35 C31 C23 121.25(19) . . ?
C33 C32 C31 119.8(2) . . ?
N4 C33 C32 123.9(2) . . ?
N4 C34 C35 123.4(2) . . ?
C34 C35 C31 119.6(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_compound-2
_database_code_depnum_ccdc_archive 'CCDC 1415510'
_audit_update_record             
;
2015-07-28 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;


_audit_creation_date             2015-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H24 N4 Ni O6, H2 O0.5'
_chemical_formula_sum            'C35 H26 N4 Ni O6.50'
_chemical_formula_weight         665.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 Ni1 N1'
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           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                   31.9008(6)
_cell_length_b                   7.98993(8)
_cell_length_c                   29.2439(5)
_cell_angle_alpha                90
_cell_angle_beta                 124.349(3)
_cell_angle_gamma                90
_cell_volume                     6154.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    25536
_cell_measurement_temperature    291.85(10)
_cell_measurement_theta_max      71.3050
_cell_measurement_theta_min      4.5500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear bluish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            43596
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.497
_diffrn_reflns_theta_min         5.549
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.85(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000   60.0000 94


#__ type_ start__ end____ width___ exp.time_
  2 omega  -33.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203    0.0000  -90.0000 139


#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -77.0000  -60.0000 94


#__ type_ start__ end____ width___ exp.time_
  4 omega    3.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   90.0000  -40.9248 29


#__ type_ start__ end____ width___ exp.time_
  5 omega  -31.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -77.0000 -180.0000 94


#__ type_ start__ end____ width___ exp.time_
  6 omega   18.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   38.0000  -60.0000 88


#__ type_ start__ end____ width___ exp.time_
  7 omega   57.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  178.0000   90.0000 52


#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  178.0000  -30.0000 52


#__ type_ start__ end____ width___ exp.time_
  9 omega    1.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000 -180.0000 75


#__ type_ start__ end____ width___ exp.time_
 10 omega  -31.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -77.0000   60.0000 94


#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00  110.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 71


#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   98.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58


#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   91.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 53


#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   91.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 53


#__ type_ start__ end____ width___ exp.time_
 15 omega   90.00  175.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 85


#__ type_ start__ end____ width___ exp.time_
 16 omega   41.00  126.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -180.0000 85


#__ type_ start__ end____ width___ exp.time_
 17 omega   70.00  178.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -90.0000 108


#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   91.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53


#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00   91.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 53


#__ type_ start__ end____ width___ exp.time_
 20 omega   91.00  176.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 85


#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00  116.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -112.0000  -60.0000 78


#__ type_ start__ end____ width___ exp.time_
 22 omega   38.00   91.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53


#__ type_ start__ end____ width___ exp.time_
 23 omega   39.00  110.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   30.0000 71


#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00   98.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58


#__ type_ start__ end____ width___ exp.time_
 25 omega   39.00  110.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  120.0000 71


#__ type_ start__ end____ width___ exp.time_
 26 omega   39.00  110.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -30.0000 71


#__ type_ start__ end____ width___ exp.time_
 27 omega   38.00   91.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53


#__ type_ start__ end____ width___ exp.time_
 28 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000 -120.0000 94


#__ type_ start__ end____ width___ exp.time_
 29 omega  -32.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -38.0000 -150.0000 88


#__ type_ start__ end____ width___ exp.time_
 30 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000  150.0000 94


#__ type_ start__ end____ width___ exp.time_
 31 omega   18.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   38.0000  150.0000 88


#__ type_ start__ end____ width___ exp.time_
 32 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000  -60.0000 94


#__ type_ start__ end____ width___ exp.time_
 33 omega   18.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   38.0000   30.0000 88


#__ type_ start__ end____ width___ exp.time_
 34 omega    1.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000  120.0000 75


#__ type_ start__ end____ width___ exp.time_
 35 omega    2.00   28.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   92.0000   29.7851 26


#__ type_ start__ end____ width___ exp.time_
 36 omega   87.00  178.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -60.0000 91


#__ type_ start__ end____ width___ exp.time_
 37 omega   87.00  178.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   30.0000 91


#__ type_ start__ end____ width___ exp.time_
 38 omega   91.00  176.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 85


#__ type_ start__ end____ width___ exp.time_
 39 omega   70.00  178.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000    0.0000 108


#__ type_ start__ end____ width___ exp.time_
 40 omega   87.00  178.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -180.0000 91


#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  163.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 82


#__ type_ start__ end____ width___ exp.time_
 42 omega   87.00  178.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0302358000
_diffrn_orient_matrix_UB_12      -0.0305911000
_diffrn_orient_matrix_UB_13      -0.0257101000
_diffrn_orient_matrix_UB_21      0.0499438000
_diffrn_orient_matrix_UB_22      0.0041437000
_diffrn_orient_matrix_UB_23      0.0581467000
_diffrn_orient_matrix_UB_31      -0.0037791000
_diffrn_orient_matrix_UB_32      -0.1902966000
_diffrn_orient_matrix_UB_33      0.0053791000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5673
_reflns_number_total             5967
_reflns_odcompleteness_completeness 99.92
_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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5967
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0432
_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)+(0.0791P)²+6.3962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1327
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O7(0.5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.2500 -0.2500 0.5000 0.03504(14) Uani 1 2 d S T P . .
Ni2 Ni 0.5000 1.17970(6) 0.7500 0.03486(14) Uani 1 2 d S T P . .
O1 O 0.29772(6) -0.2889(2) 0.58595(6) 0.0420(3) Uani 1 1 d . . . . .
O2 O 0.23140(5) -0.12278(18) 0.54853(6) 0.0385(3) Uani 1 1 d . . . . .
O3 O 0.32737(6) -0.1827(3) 0.84092(7) 0.0642(5) Uani 1 1 d . . . . .
O4 O 0.10951(7) -0.1383(3) 0.84216(8) 0.0695(6) Uani 1 1 d . . . . .
O5 O 0.07225(5) -0.31144(19) 0.76961(6) 0.0415(3) Uani 1 1 d . . . . .
O6 O 0.48585(6) 1.3688(2) 0.69301(6) 0.0471(4) Uani 1 1 d . . . . .
H6A H 0.4534 1.3844 0.6693 0.071 Uiso 1 1 d GR . . . .
H6B H 0.4988 1.3420 0.6745 0.071 Uiso 1 1 d GR . . . .
N1 N 0.29740(6) -0.0475(2) 0.50665(7) 0.0384(4) Uani 1 1 d . . . . .
N2 N 0.43709(7) 0.6631(2) 0.52136(7) 0.0391(4) Uani 1 1 d . . . . .
N3 N 0.47266(8) 0.6458(3) 0.37434(9) 0.0601(6) Uani 1 1 d . . . . .
N4 N 0.47901(7) 0.9940(2) 0.68959(7) 0.0386(4) Uani 1 1 d . . . . .
C1 C 0.26803(7) -0.1972(2) 0.59032(8) 0.0358(4) Uani 1 1 d . . . . .
C2 C 0.27429(8) -0.1835(3) 0.64499(8) 0.0371(4) Uani 1 1 d . . . . .
C3 C 0.31716(8) -0.2461(3) 0.69285(9) 0.0442(5) Uani 1 1 d . . . . .
H3 H 0.3438 -0.2886 0.6920 0.053 Uiso 1 1 calc R . . . .
C4 C 0.32022(8) -0.2452(3) 0.74179(9) 0.0450(5) Uani 1 1 d . . . . .
H4 H 0.3495 -0.2839 0.7741 0.054 Uiso 1 1 calc R . . . .
C5 C 0.27997(8) -0.1870(3) 0.74340(8) 0.0390(4) Uani 1 1 d . . . . .
C6 C 0.23745(8) -0.1205(3) 0.69555(9) 0.0422(5) Uani 1 1 d . . . . .
H6 H 0.2108 -0.0781 0.6964 0.051 Uiso 1 1 calc R . . . .
C7 C 0.23481(8) -0.1171(3) 0.64666(9) 0.0417(4) Uani 1 1 d . . . . .
H7 H 0.2067 -0.0706 0.6149 0.050 Uiso 1 1 calc R . . . .
C8 C 0.28543(8) -0.1886(3) 0.79775(9) 0.0420(5) Uani 1 1 d . . . . .
C9 C 0.23899(8) -0.1989(3) 0.79830(8) 0.0369(4) Uani 1 1 d . . . . .
C10 C 0.24142(8) -0.1363(3) 0.84414(8) 0.0434(5) Uani 1 1 d . . . . .
H10 H 0.2714 -0.0881 0.8730 0.052 Uiso 1 1 calc R . . . .
C11 C 0.19979(8) -0.1450(3) 0.84718(8) 0.0427(5) Uani 1 1 d . . . . .
H11 H 0.2016 -0.1003 0.8776 0.051 Uiso 1 1 calc R . . . .
C12 C 0.15531(8) -0.2205(2) 0.80483(8) 0.0360(4) Uani 1 1 d . . . . .
C13 C 0.15337(8) -0.2887(3) 0.75981(8) 0.0403(4) Uani 1 1 d . . . . .
H13 H 0.1241 -0.3432 0.7320 0.048 Uiso 1 1 calc R . . . .
C14 C 0.19445(8) -0.2758(3) 0.75635(8) 0.0402(4) Uani 1 1 d . . . . .
H14 H 0.1925 -0.3189 0.7256 0.048 Uiso 1 1 calc R . . . .
C15 C 0.10884(8) -0.2239(3) 0.80624(8) 0.0395(4) Uani 1 1 d . . . . .
C16 C 0.29658(10) 0.0978(3) 0.52883(11) 0.0532(6) Uani 1 1 d . . . . .
H16 H 0.2776 0.1040 0.5439 0.064 Uiso 1 1 calc R . . . .
C17 C 0.32230(11) 0.2389(3) 0.53065(11) 0.0523(6) Uani 1 1 d . . . . .
H17 H 0.3199 0.3371 0.5461 0.063 Uiso 1 1 calc R . . . .
C18 C 0.35182(8) 0.2346(3) 0.50956(8) 0.0373(4) Uani 1 1 d . . . . .
C19 C 0.35419(8) 0.0827(3) 0.48826(9) 0.0424(5) Uani 1 1 d . . . . .
H19 H 0.3742 0.0720 0.4745 0.051 Uiso 1 1 calc R . . . .
C20 C 0.32682(8) -0.0532(3) 0.48740(9) 0.0424(4) Uani 1 1 d . . . . .
H20 H 0.3290 -0.1536 0.4727 0.051 Uiso 1 1 calc R . . . .
C21 C 0.38030(7) 0.3851(3) 0.51206(8) 0.0368(4) Uani 1 1 d . . . . .
C22 C 0.39658(7) 0.5005(3) 0.55439(8) 0.0373(4) Uani 1 1 d . . . . .
H22 H 0.3885 0.4857 0.5801 0.045 Uiso 1 1 calc R . . . .
C23 C 0.42483(7) 0.6377(3) 0.55808(8) 0.0357(4) Uani 1 1 d . . . . .
C24 C 0.42120(7) 0.5512(3) 0.48017(7) 0.0361(4) Uani 1 1 d . . . . .
C25 C 0.39274(7) 0.4119(2) 0.47430(7) 0.0357(4) Uani 1 1 d . . . . .
H25 H 0.3821 0.3371 0.4453 0.043 Uiso 1 1 calc R . . . .
C26 C 0.43729(8) 0.5835(3) 0.44189(8) 0.0396(4) Uani 1 1 d . . . . .
C27 C 0.47329(10) 0.7053(3) 0.45471(10) 0.0556(6) Uani 1 1 d . . . . .
H27 H 0.4866 0.7698 0.4865 0.067 Uiso 1 1 calc R . . . .
C28 C 0.48951(11) 0.7309(4) 0.42024(11) 0.0633(7) Uani 1 1 d . . . . .
H28 H 0.5138 0.8133 0.4301 0.076 Uiso 1 1 calc R . . . .
C29 C 0.43828(11) 0.5286(4) 0.36206(11) 0.0651(7) Uani 1 1 d . . . . .
H29 H 0.4259 0.4661 0.3300 0.078 Uiso 1 1 calc R . . . .
C30 C 0.41959(10) 0.4934(3) 0.39406(10) 0.0548(6) Uani 1 1 d . . . . .
H30 H 0.3954 0.4099 0.3833 0.066 Uiso 1 1 calc R . . . .
C31 C 0.44366(8) 0.7613(2) 0.60373(8) 0.0365(4) Uani 1 1 d . . . . .
C32 C 0.41893(9) 0.7858(3) 0.62976(9) 0.0462(5) Uani 1 1 d . . . . .
H32 H 0.3900 0.7242 0.6190 0.055 Uiso 1 1 calc R . . . .
C33 C 0.43752(9) 0.9020(3) 0.67167(9) 0.0477(5) Uani 1 1 d . . . . .
H33 H 0.4202 0.9173 0.6884 0.057 Uiso 1 1 calc R . . . .
C34 C 0.50338(8) 0.9686(3) 0.66509(9) 0.0440(5) Uani 1 1 d . . . . .
H34 H 0.5328 1.0294 0.6774 0.053 Uiso 1 1 calc R . . . .
C35 C 0.48671(9) 0.8556(3) 0.62216(9) 0.0436(5) Uani 1 1 d . . . . .
H35 H 0.5045 0.8433 0.6058 0.052 Uiso 1 1 calc R . . . .
O7 O 0.5603(2) 0.6323(6) 0.7460(2) 0.0760(13) Uani 0.5 1 d . . . . .
H7A H 0.5712 0.6008 0.7787 0.114 Uiso 1 1 d G . . . .
H7B H 0.539(2) 0.604(8) 0.730(2) 0.15(3) Uiso 1 1 d . . . . .




_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.1009(15) . ?
Ni1 O1 2.1009(14) 7_546 ?
Ni1 O2 2.0855(14) . ?
Ni1 O2 2.0856(14) 7_546 ?
Ni1 N1 2.1474(16) 7_546 ?
Ni1 N1 2.1473(16) . ?
Ni1 C1 2.4023(19) 7_546 ?
Ni1 C1 2.4024(19) . ?
Ni2 O5 2.0382(14) 3_565 ?
Ni2 O5 2.0382(14) 4_566 ?
Ni2 O6 2.1012(15) 2_656 ?
Ni2 O6 2.1013(15) . ?
Ni2 N4 2.1061(17) . ?
Ni2 N4 2.1061(17) 2_656 ?
O1 C1 1.260(3) . ?
O2 C1 1.265(2) . ?
O3 C8 1.216(3) . ?
O4 C15 1.243(3) . ?
O5 Ni2 2.0381(14) 3_435 ?
O5 C15 1.260(3) . ?
N1 C16 1.337(3) . ?
N1 C20 1.340(3) . ?
N2 C23 1.350(2) . ?
N2 C24 1.348(3) . ?
N3 C28 1.319(4) . ?
N3 C29 1.328(4) . ?
N4 C33 1.336(3) . ?
N4 C34 1.337(3) . ?
C1 C2 1.499(3) . ?
C2 C3 1.385(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.379(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.393(3) . ?
C5 C8 1.498(3) . ?
C6 C7 1.384(3) . ?
C8 C9 1.493(3) . ?
C9 C10 1.391(3) . ?
C9 C14 1.391(3) . ?
C10 C11 1.382(3) . ?
C11 C12 1.389(3) . ?
C12 C13 1.393(3) . ?
C12 C15 1.507(3) . ?
C13 C14 1.374(3) . ?
C16 C17 1.377(3) . ?
C17 C18 1.387(3) . ?
C18 C19 1.386(3) . ?
C18 C21 1.484(3) . ?
C19 C20 1.385(3) . ?
C21 C22 1.388(3) . ?
C21 C25 1.384(3) . ?
C22 C23 1.384(3) . ?
C23 C31 1.488(3) . ?
C24 C25 1.385(3) . ?
C24 C26 1.494(3) . ?
C26 C27 1.386(3) . ?
C26 C30 1.379(3) . ?
C27 C28 1.383(3) . ?
C29 C30 1.393(3) . ?
C31 C32 1.385(3) . ?
C31 C35 1.382(3) . ?
C32 C33 1.377(3) . ?
C34 C35 1.386(3) . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O1 180.00(6) . 7_546 ?
O1 Ni1 N1 90.30(6) . . ?
O1 Ni1 N1 89.70(6) 7_546 . ?
O1 Ni1 N1 90.30(6) 7_546 7_546 ?
O1 Ni1 N1 89.70(6) . 7_546 ?
O1 Ni1 C1 31.59(6) 7_546 7_546 ?
O1 Ni1 C1 148.41(6) 7_546 . ?
O1 Ni1 C1 31.59(6) . . ?
O1 Ni1 C1 148.41(6) . 7_546 ?
O2 Ni1 O1 63.27(6) . . ?
O2 Ni1 O1 63.27(6) 7_546 7_546 ?
O2 Ni1 O1 116.73(6) . 7_546 ?
O2 Ni1 O1 116.73(6) 7_546 . ?
O2 Ni1 O2 180.00(5) . 7_546 ?
O2 Ni1 N1 88.44(6) 7_546 . ?
O2 Ni1 N1 91.56(6) . . ?
O2 Ni1 N1 91.56(6) 7_546 7_546 ?
O2 Ni1 N1 88.44(6) . 7_546 ?
O2 Ni1 C1 148.24(6) 7_546 . ?
O2 Ni1 C1 31.76(6) 7_546 7_546 ?
O2 Ni1 C1 31.76(6) . . ?
O2 Ni1 C1 148.24(6) . 7_546 ?
N1 Ni1 N1 180.00(6) . 7_546 ?
N1 Ni1 C1 87.22(6) . 7_546 ?
N1 Ni1 C1 92.78(6) 7_546 7_546 ?
N1 Ni1 C1 92.78(6) . . ?
N1 Ni1 C1 87.22(6) 7_546 . ?
C1 Ni1 C1 180.00(9) 7_546 . ?
O5 Ni2 O5 176.02(9) 3_565 4_566 ?
O5 Ni2 O6 92.81(6) 3_565 2_656 ?
O5 Ni2 O6 84.32(6) 4_566 2_656 ?
O5 Ni2 O6 84.32(6) 3_565 . ?
O5 Ni2 O6 92.82(6) 4_566 . ?
O5 Ni2 N4 91.97(6) 3_565 . ?
O5 Ni2 N4 90.83(6) 4_566 . ?
O5 Ni2 N4 91.97(6) 4_566 2_656 ?
O5 Ni2 N4 90.83(6) 3_565 2_656 ?
O6 Ni2 O6 88.03(9) 2_656 . ?
O6 Ni2 N4 174.99(7) 2_656 . ?
O6 Ni2 N4 174.99(7) . 2_656 ?
O6 Ni2 N4 90.97(6) 2_656 2_656 ?
O6 Ni2 N4 90.97(6) . . ?
N4 Ni2 N4 90.43(10) . 2_656 ?
C1 O1 Ni1 87.52(12) . . ?
C1 O2 Ni1 88.06(12) . . ?
C15 O5 Ni2 128.06(13) . 3_435 ?
C16 N1 Ni1 119.51(14) . . ?
C16 N1 C20 116.33(18) . . ?
C20 N1 Ni1 124.08(14) . . ?
C24 N2 C23 118.67(17) . . ?
C28 N3 C29 116.0(2) . . ?
C33 N4 Ni2 119.50(13) . . ?
C33 N4 C34 116.95(18) . . ?
C34 N4 Ni2 123.42(14) . . ?
O1 C1 Ni1 60.89(10) . . ?
O1 C1 O2 120.84(18) . . ?
O1 C1 C2 119.68(18) . . ?
O2 C1 Ni1 60.18(10) . . ?
O2 C1 C2 119.39(18) . . ?
C2 C1 Ni1 172.08(14) . . ?
C3 C2 C1 120.84(18) . . ?
C3 C2 C7 119.93(18) . . ?
C7 C2 C1 119.09(18) . . ?
C4 C3 C2 119.9(2) . . ?
C3 C4 C5 120.7(2) . . ?
C4 C5 C6 119.20(19) . . ?
C4 C5 C8 118.43(19) . . ?
C6 C5 C8 122.25(18) . . ?
C7 C6 C5 120.17(19) . . ?
C6 C7 C2 119.98(19) . . ?
O3 C8 C5 120.1(2) . . ?
O3 C8 C9 120.53(19) . . ?
C9 C8 C5 119.33(18) . . ?
C10 C9 C8 118.33(18) . . ?
C14 C9 C8 122.74(18) . . ?
C14 C9 C10 118.85(19) . . ?
C11 C10 C9 120.72(19) . . ?
C10 C11 C12 119.99(18) . . ?
C11 C12 C13 119.40(19) . . ?
C11 C12 C15 120.62(17) . . ?
C13 C12 C15 119.95(18) . . ?
C14 C13 C12 120.29(19) . . ?
C13 C14 C9 120.69(18) . . ?
O4 C15 O5 126.1(2) . . ?
O4 C15 C12 117.72(19) . . ?
O5 C15 C12 116.13(17) . . ?
N1 C16 C17 123.7(2) . . ?
C16 C17 C18 120.1(2) . . ?
C17 C18 C21 120.58(19) . . ?
C19 C18 C17 116.37(18) . . ?
C19 C18 C21 123.02(18) . . ?
C20 C19 C18 120.09(18) . . ?
N1 C20 C19 123.3(2) . . ?
C22 C21 C18 119.51(17) . . ?
C25 C21 C18 121.92(18) . . ?
C25 C21 C22 118.53(17) . . ?
C23 C22 C21 119.66(17) . . ?
N2 C23 C22 121.69(18) . . ?
N2 C23 C31 117.57(17) . . ?
C22 C23 C31 120.73(17) . . ?
N2 C24 C25 122.23(17) . . ?
N2 C24 C26 116.12(17) . . ?
C25 C24 C26 121.63(17) . . ?
C21 C25 C24 119.22(18) . . ?
C27 C26 C24 120.09(19) . . ?
C30 C26 C24 123.54(19) . . ?
C30 C26 C27 116.3(2) . . ?
C28 C27 C26 120.0(2) . . ?
N3 C28 C27 124.1(2) . . ?
N3 C29 C30 124.2(2) . . ?
C26 C30 C29 119.4(2) . . ?
C32 C31 C23 121.36(18) . . ?
C35 C31 C23 121.41(18) . . ?
C35 C31 C32 117.23(19) . . ?
C33 C32 C31 119.46(19) . . ?
N4 C33 C32 123.64(19) . . ?
N4 C34 C35 122.86(19) . . ?
C31 C35 C34 119.84(19) . . ?


_olex2_submission_special_instructions 'No special instructions were received'

