# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_1
_database_code_depnum_ccdc_archive 'CCDC 1432904'
_audit_update_record             
;
2016-02-07 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
'di-(μ₂-2,6-diacetylpyridine bis(3-chloropyridazine-6-hydrazonato))- μ₂-peroxido-di-cobalt(III)) tetrahydrate'
_chemical_name_common            
'di-(μ₂-2,6-diacetylpyridine bis(3-chloropyridazine-6-hydrazonato))- μ₂-peroxido-di-cobalt(III)) tetrahydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H34 Cl4 Co2 N18 O6'
_chemical_formula_sum            'C34 H34 Cl4 Co2 N18 O6'
_chemical_formula_weight         1050.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.7108(4)
_cell_length_b                   22.8673(5)
_cell_length_c                   14.7326(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.369(2)
_cell_angle_gamma                90
_cell_volume                     4269.76(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    5036
_cell_measurement_theta_min      3.4620
_cell_measurement_theta_max      28.2130

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             2136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.516
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    1.095
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.89950
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Gemini S (Oxford Diffraction)'
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -66.00    1.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3860  -57.0000    0.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega  -75.00   -6.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3860  -37.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
  3 omega  -82.00   12.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3860  -77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   39.00   95.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0110  178.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   69.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0110  178.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   61.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0110  -99.0000   60.0000 86

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.3280
_diffrn_reflns_number            16829
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.119
_diffrn_reflns_theta_max         29.068
_diffrn_reflns_theta_full        26.320
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5072
_reflns_number_gt                3967
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
; CrysAlisPro, Agilent Technologies,
 Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
 (compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
; CrysAlisPro, Agilent Technologies,
 Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
 (compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
; CrysAlisPro, Agilent Technologies,
 Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
 (compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP 3 for Windows (Farrugia, 2012)'
_computing_publication_material  
; shelXle (Hübschle et al. 2011), and WinGX (Farrugia, 2012)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+3.4062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5072
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.10808(2) 0.12401(2) 0.16291(2) 0.02825(10) Uani 1 1 d . . . . .
Cl1A Cl -0.12668(7) 0.13907(4) -0.16587(5) 0.0706(2) Uani 1 1 d . . . . .
Cl1B Cl -0.51255(7) 0.18694(5) 0.39387(9) 0.0982(4) Uani 1 1 d . . . . .
O1 O 0.00395(12) 0.07330(6) 0.20231(10) 0.0327(3) Uani 1 1 d . . . . .
N1 N 0.17694(14) 0.12508(8) 0.28719(12) 0.0323(4) Uani 1 1 d . . . . .
N2A N 0.19701(15) 0.05975(8) 0.15156(13) 0.0371(4) Uani 1 1 d . . . . .
N3A N 0.19265(18) 0.02972(10) 0.07191(15) 0.0504(5) Uani 1 1 d . . . . .
N4A N 0.06564(15) 0.10173(8) 0.03998(12) 0.0344(4) Uani 1 1 d . . . . .
N5A N -0.00794(15) 0.12775(8) -0.01655(12) 0.0369(4) Uani 1 1 d . . . . .
N2B N -0.02188(14) 0.19697(7) 0.34499(11) 0.0302(4) Uani 1 1 d . . . . .
N3B N -0.08142(16) 0.24761(8) 0.35194(14) 0.0398(4) Uani 1 1 d . . . . .
N4B N -0.21409(15) 0.17931(8) 0.37079(13) 0.0369(4) Uani 1 1 d . . . . .
N5B N -0.31581(16) 0.16510(10) 0.38009(15) 0.0478(5) Uani 1 1 d . . . . .
C1 C 0.15741(17) 0.15818(10) 0.35892(15) 0.0351(5) Uani 1 1 d . . . . .
C2 C 0.2155(2) 0.15135(13) 0.44251(17) 0.0475(6) Uani 1 1 d . . . . .
H2 H 0.2030 0.1759 0.4908 0.057 Uiso 1 1 calc R U . . .
C3 C 0.2909(2) 0.10852(14) 0.45363(19) 0.0571(7) Uani 1 1 d . . . . .
H3 H 0.3292 0.1034 0.5094 0.069 Uiso 1 1 calc R U . . .
C4 C 0.3087(2) 0.07341(13) 0.3812(2) 0.0534(7) Uani 1 1 d . . . . .
H4 H 0.3591 0.0439 0.3875 0.064 Uiso 1 1 calc R U . . .
C5 C 0.25163(18) 0.08200(10) 0.29866(17) 0.0399(5) Uani 1 1 d . . . . .
C6A C 0.26220(19) 0.04573(11) 0.21947(18) 0.0441(6) Uani 1 1 d . . . . .
C7A C 0.3388(3) -0.00371(15) 0.2159(3) 0.0763(10) Uani 1 1 d . . . . .
H7A1 H 0.3261 -0.0317 0.2624 0.114 Uiso 1 1 calc R U . . .
H7A2 H 0.4095 0.0110 0.2257 0.114 Uiso 1 1 calc R U . . .
H7A3 H 0.3301 -0.0222 0.1573 0.114 Uiso 1 1 calc R U . . .
C8A C 0.1178(2) 0.05303(10) 0.01488(16) 0.0414(5) Uani 1 1 d . . . . .
C9A C 0.0876(3) 0.02648(12) -0.07059(18) 0.0564(7) Uani 1 1 d . . . . .
H9A H 0.1210 -0.0073 -0.0887 0.068 Uiso 1 1 calc R U . . .
C10A C 0.0099(3) 0.05103(12) -0.12454(17) 0.0536(7) Uani 1 1 d . . . . .
H10A H -0.0144 0.0340 -0.1795 0.064 Uiso 1 1 calc R U . . .
C11A C -0.0326(2) 0.10313(11) -0.09478(15) 0.0440(6) Uani 1 1 d . . . . .
C6B C 0.07897(18) 0.20609(10) 0.35398(14) 0.0342(5) Uani 1 1 d . . . . .
C7B C 0.1251(2) 0.26567(11) 0.3730(2) 0.0513(7) Uani 1 1 d . . . . .
H7B1 H 0.2007 0.2631 0.3784 0.077 Uiso 1 1 calc R U . . .
H7B2 H 0.1010 0.2804 0.4287 0.077 Uiso 1 1 calc R U . . .
H7B3 H 0.1031 0.2916 0.3239 0.077 Uiso 1 1 calc R U . . .
C8B C -0.18193(19) 0.23537(10) 0.36501(15) 0.0390(5) Uani 1 1 d . . . . .
C9B C -0.2562(2) 0.28089(13) 0.3736(2) 0.0615(8) Uani 1 1 d . . . . .
H9B H -0.2354 0.3199 0.3721 0.074 Uiso 1 1 calc R U . . .
C10B C -0.3567(3) 0.26668(14) 0.3837(2) 0.0690(9) Uani 1 1 d . . . . .
H10B H -0.4077 0.2954 0.3894 0.083 Uiso 1 1 calc R U . . .
C11B C -0.3826(2) 0.20746(14) 0.3856(2) 0.0580(7) Uani 1 1 d . . . . .
O2 O 0.0506(3) 0.37574(11) 0.1668(2) 0.1121(11) Uani 1 1 d . . . . .
O3 O 0.0707(3) 0.45303(13) 0.0216(2) 0.1098(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2A 1.8691(18) . ?
Co1 O1 1.8843(14) . ?
Co1 N4A 1.9187(18) . ?
Co1 N4B 1.9399(19) 2 ?
Co1 N1 1.9685(18) . ?
Co1 N2B 1.9945(17) 2 ?
Cl1A C11A 1.736(3) . ?
Cl1B C11B 1.730(3) . ?
O1 O1 1.416(3) 2 ?
N1 C1 1.339(3) . ?
N1 C5 1.369(3) . ?
N2A C6A 1.290(3) . ?
N2A N3A 1.357(3) . ?
N3A C8A 1.331(3) . ?
N4A N5A 1.343(3) . ?
N4A C8A 1.362(3) . ?
N5A C11A 1.299(3) . ?
N2B C6B 1.296(3) . ?
N2B N3B 1.391(3) . ?
N2B Co1 1.9945(17) 2 ?
N3B C8B 1.336(3) . ?
N4B C8B 1.350(3) . ?
N4B N5B 1.350(3) . ?
N4B Co1 1.9399(18) 2 ?
N5B C11B 1.295(4) . ?
C1 C2 1.396(3) . ?
C1 C6B 1.479(3) . ?
C2 C3 1.372(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9300 . ?
C5 C6A 1.446(4) . ?
C6A C7A 1.496(4) . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C8A C9A 1.424(4) . ?
C9A C10A 1.342(4) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.393(4) . ?
C10A H10A 0.9300 . ?
C6B C7B 1.501(3) . ?
C7B H7B1 0.9600 . ?
C7B H7B2 0.9600 . ?
C7B H7B3 0.9600 . ?
C8B C9B 1.417(4) . ?
C9B C10B 1.338(4) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.394(4) . ?
C10B H10B 0.9300 . ?

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
N2A Co1 O1 89.28(7) . . ?
N2A Co1 N4A 80.52(8) . . ?
O1 Co1 N4A 88.49(7) . . ?
N2A Co1 N4B 93.04(8) . 2 ?
O1 Co1 N4B 176.30(7) . 2 ?
N4A Co1 N4B 94.73(8) . 2 ?
N2A Co1 N1 82.17(8) . . ?
O1 Co1 N1 89.66(7) . . ?
N4A Co1 N1 162.62(8) . . ?
N4B Co1 N1 87.81(8) 2 . ?
N2A Co1 N2B 170.29(8) . 2 ?
O1 Co1 N2B 97.88(7) . 2 ?
N4A Co1 N2B 93.06(7) . 2 ?
N4B Co1 N2B 80.15(8) 2 2 ?
N1 Co1 N2B 104.32(7) . 2 ?
O1 O1 Co1 114.22(11) 2 . ?
C1 N1 C5 118.5(2) . . ?
C1 N1 Co1 130.19(16) . . ?
C5 N1 Co1 111.15(15) . . ?
C6A N2A N3A 121.8(2) . . ?
C6A N2A Co1 118.89(17) . . ?
N3A N2A Co1 119.34(15) . . ?
C8A N3A N2A 108.86(19) . . ?
N5A N4A C8A 121.64(19) . . ?
N5A N4A Co1 126.88(14) . . ?
C8A N4A Co1 111.45(15) . . ?
C11A N5A N4A 117.9(2) . . ?
C6B N2B N3B 113.45(18) . . ?
C6B N2B Co1 132.49(16) . 2 ?
N3B N2B Co1 113.64(14) . 2 ?
C8B N3B N2B 111.57(18) . . ?
C8B N4B N5B 122.1(2) . . ?
C8B N4B Co1 112.53(15) . 2 ?
N5B N4B Co1 123.93(15) . 2 ?
C11B N5B N4B 117.6(2) . . ?
N1 C1 C2 121.1(2) . . ?
N1 C1 C6B 123.01(19) . . ?
C2 C1 C6B 115.8(2) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.6(2) . . ?
N1 C5 C6A 114.8(2) . . ?
C4 C5 C6A 123.6(2) . . ?
N2A C6A C5 112.9(2) . . ?
N2A C6A C7A 122.8(3) . . ?
C5 C6A C7A 124.2(2) . . ?
C6A C7A H7A1 109.5 . . ?
C6A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C6A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
N3A C8A N4A 119.7(2) . . ?
N3A C8A C9A 121.3(2) . . ?
N4A C8A C9A 119.0(2) . . ?
C10A C9A C8A 118.8(2) . . ?
C10A C9A H9A 120.6 . . ?
C8A C9A H9A 120.6 . . ?
C9A C10A C11A 117.2(2) . . ?
C9A C10A H10A 121.4 . . ?
C11A C10A H10A 121.4 . . ?
N5A C11A C10A 125.2(2) . . ?
N5A C11A Cl1A 116.0(2) . . ?
C10A C11A Cl1A 118.76(19) . . ?
N2B C6B C1 122.94(19) . . ?
N2B C6B C7B 122.3(2) . . ?
C1 C6B C7B 114.3(2) . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
N3B C8B N4B 120.4(2) . . ?
N3B C8B C9B 120.6(2) . . ?
N4B C8B C9B 119.0(2) . . ?
C10B C9B C8B 118.7(3) . . ?
C10B C9B H9B 120.7 . . ?
C8B C9B H9B 120.7 . . ?
C9B C10B C11B 117.8(3) . . ?
C9B C10B H10B 121.1 . . ?
C11B C10B H10B 121.1 . . ?
N5B C11B C10B 124.7(3) . . ?
N5B C11B Cl1B 115.8(2) . . ?
C10B C11B Cl1B 119.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2A Co1 O1 O1 101.57(12) . . . 2 ?
N4A Co1 O1 O1 -177.89(12) . . . 2 ?
N1 Co1 O1 O1 19.39(12) . . . 2 ?
N2B Co1 O1 O1 -85.02(12) 2 . . 2 ?
O1 Co1 N2A C6A -92.55(19) . . . . ?
N4A Co1 N2A C6A 178.9(2) . . . . ?
N4B Co1 N2A C6A 84.56(19) 2 . . . ?
N1 Co1 N2A C6A -2.80(18) . . . . ?
O1 Co1 N2A N3A 88.53(18) . . . . ?
N4A Co1 N2A N3A -0.06(18) . . . . ?
N4B Co1 N2A N3A -94.35(18) 2 . . . ?
N1 Co1 N2A N3A 178.29(19) . . . . ?
C6A N2A N3A C8A 179.1(2) . . . . ?
Co1 N2A N3A C8A -2.0(3) . . . . ?
C8A N4A N5A C11A 3.8(3) . . . . ?
Co1 N4A N5A C11A -173.91(17) . . . . ?
C6B N2B N3B C8B -164.53(19) . . . . ?
Co1 N2B N3B C8B 9.0(2) 2 . . . ?
C8B N4B N5B C11B -1.6(4) . . . . ?
Co1 N4B N5B C11B -167.1(2) 2 . . . ?
C5 N1 C1 C2 3.4(3) . . . . ?
Co1 N1 C1 C2 179.18(17) . . . . ?
C5 N1 C1 C6B 179.6(2) . . . . ?
Co1 N1 C1 C6B -4.7(3) . . . . ?
N1 C1 C2 C3 -2.9(4) . . . . ?
C6B C1 C2 C3 -179.3(2) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C1 N1 C5 C4 -2.0(3) . . . . ?
Co1 N1 C5 C4 -178.53(19) . . . . ?
C1 N1 C5 C6A 175.8(2) . . . . ?
Co1 N1 C5 C6A -0.7(2) . . . . ?
C3 C4 C5 N1 0.0(4) . . . . ?
C3 C4 C5 C6A -177.6(3) . . . . ?
N3A N2A C6A C5 -178.1(2) . . . . ?
Co1 N2A C6A C5 3.0(3) . . . . ?
N3A N2A C6A C7A 0.9(4) . . . . ?
Co1 N2A C6A C7A -178.0(2) . . . . ?
N1 C5 C6A N2A -1.4(3) . . . . ?
C4 C5 C6A N2A 176.4(2) . . . . ?
N1 C5 C6A C7A 179.7(3) . . . . ?
C4 C5 C6A C7A -2.6(4) . . . . ?
N2A N3A C8A N4A 4.0(3) . . . . ?
N2A N3A C8A C9A -173.1(2) . . . . ?
N5A N4A C8A N3A 177.8(2) . . . . ?
Co1 N4A C8A N3A -4.1(3) . . . . ?
N5A N4A C8A C9A -5.1(3) . . . . ?
Co1 N4A C8A C9A 173.0(2) . . . . ?
N3A C8A C9A C10A 178.4(3) . . . . ?
N4A C8A C9A C10A 1.4(4) . . . . ?
C8A C9A C10A C11A 3.2(4) . . . . ?
N4A N5A C11A C10A 1.2(4) . . . . ?
N4A N5A C11A Cl1A -179.12(16) . . . . ?
C9A C10A C11A N5A -4.7(4) . . . . ?
C9A C10A C11A Cl1A 175.6(2) . . . . ?
N3B N2B C6B C1 173.27(19) . . . . ?
Co1 N2B C6B C1 1.3(3) 2 . . . ?
N3B N2B C6B C7B 1.8(3) . . . . ?
Co1 N2B C6B C7B -170.18(17) 2 . . . ?
N1 C1 C6B N2B 71.2(3) . . . . ?
C2 C1 C6B N2B -112.4(2) . . . . ?
N1 C1 C6B C7B -116.7(2) . . . . ?
C2 C1 C6B C7B 59.7(3) . . . . ?
N2B N3B C8B N4B 0.6(3) . . . . ?
N2B N3B C8B C9B -179.8(2) . . . . ?
N5B N4B C8B N3B -177.1(2) . . . . ?
Co1 N4B C8B N3B -10.2(3) 2 . . . ?
N5B N4B C8B C9B 3.3(4) . . . . ?
Co1 N4B C8B C9B 170.2(2) 2 . . . ?
N3B C8B C9B C10B 177.9(3) . . . . ?
N4B C8B C9B C10B -2.5(4) . . . . ?
C8B C9B C10B C11B 0.2(5) . . . . ?
N4B N5B C11B C10B -0.9(5) . . . . ?
N4B N5B C11B Cl1B 178.09(19) . . . . ?
C9B C10B C11B N5B 1.6(5) . . . . ?
C9B C10B C11B Cl1B -177.4(3) . . . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.058

_shelxl_version_number           2014/6

