# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Co1
_database_code_depnum_ccdc_archive 'CCDC 1426066'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H62 Cl4 Co2 N6'
_chemical_formula_weight         1078.78

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.148(2)
_cell_length_b                   13.103(3)
_cell_length_c                   22.379(5)
_cell_angle_alpha                94.63(3)
_cell_angle_beta                 92.37(3)
_cell_angle_gamma                102.84(3)
_cell_volume                     2886.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6510

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22212
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10099
_reflns_number_gt                8378
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1296P)²+8.4459P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10099
_refine_ls_number_parameters     623
_refine_ls_number_restraints     816
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2341
_refine_ls_wR_factor_gt          0.2235
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.67668(6) 0.65325(5) 0.28194(3) 0.0308(2) Uani 1 1 d U . .
Co2 Co 0.05307(7) 0.20585(5) 0.21286(3) 0.0296(2) Uani 1 1 d U . .
Cl4 Cl 0.16491(13) 0.09927(10) 0.16006(6) 0.0379(3) Uani 1 1 d U . .
Cl2 Cl 0.58591(16) 0.49660(10) 0.22921(6) 0.0459(4) Uani 1 1 d U . .
Cl3 Cl -0.11476(13) 0.10751(10) 0.26151(6) 0.0405(3) Uani 1 1 d U . .
Cl1 Cl 0.52485(12) 0.70464(10) 0.34255(6) 0.0384(3) Uani 1 1 d U . .
N4 N -0.0707(4) 0.2417(3) 0.13506(19) 0.0362(9) Uani 1 1 d U . .
N3 N 0.7977(4) 0.5898(3) 0.3519(2) 0.0347(9) Uani 1 1 d U . .
N1 N 0.6672(5) 0.7592(3) 0.20861(19) 0.0384(10) Uani 1 1 d U . .
C30 C 0.2466(5) 0.3615(4) 0.2990(2) 0.0304(10) Uani 1 1 d U . .
N6 N 0.2001(4) 0.2617(3) 0.29107(18) 0.0306(8) Uani 1 1 d U . .
C58 C 0.2479(5) 0.1976(4) 0.3331(2) 0.0334(10) Uani 1 1 d U . .
C23 C 0.7032(7) 0.6344(5) 0.4681(3) 0.0472(14) Uani 1 1 d U . .
H23A H 0.7978 0.6734 0.4697 0.071 Uiso 1 1 calc R . .
H23B H 0.6718 0.6321 0.5089 0.071 Uiso 1 1 calc R . .
H23C H 0.6471 0.6695 0.4439 0.071 Uiso 1 1 calc R . .
N5 N 0.0917(4) 0.3674(3) 0.2169(2) 0.0359(9) Uani 1 1 d U . .
C22 C 0.6920(6) 0.5232(5) 0.4400(2) 0.0408(12) Uani 1 1 d U . .
C14 C 0.4758(7) 0.8393(4) 0.1909(3) 0.0465(13) Uani 1 1 d U . .
C56 C 0.1776(6) 0.1765(5) 0.3842(2) 0.0438(12) Uani 1 1 d U . .
C29 C 0.3464(5) 0.4203(4) 0.3479(2) 0.0372(11) Uani 1 1 d U . .
H29A H 0.3733 0.3704 0.3736 0.056 Uiso 1 1 calc R . .
H29B H 0.3048 0.4691 0.3720 0.056 Uiso 1 1 calc R . .
H29C H 0.4265 0.4598 0.3301 0.056 Uiso 1 1 calc R . .
C42 C 0.0513(7) 0.1939(6) 0.0271(3) 0.0573(16) Uani 1 1 d U . .
H42A H 0.0541 0.2691 0.0272 0.086 Uiso 1 1 calc R . .
H42B H 0.0753 0.1672 -0.0122 0.086 Uiso 1 1 calc R . .
H42C H 0.1160 0.1829 0.0583 0.086 Uiso 1 1 calc R . .
C52 C 0.3656(6) 0.1601(4) 0.3208(2) 0.0408(12) Uani 1 1 d U . .
C27 C 0.7430(6) 0.4006(4) 0.3607(3) 0.0440(12) Uani 1 1 d U . .
C2 C 0.7842(6) 0.8138(4) 0.1989(3) 0.0430(12) Uani 1 1 d U . .
N2 N 0.8737(4) 0.7334(3) 0.2776(2) 0.0378(10) Uani 1 1 d U . .
C21 C 0.7435(5) 0.5034(4) 0.3854(2) 0.0364(11) Uani 1 1 d U . .
C44 C -0.1516(6) 0.1639(4) 0.0910(2) 0.0389(11) Uani 1 1 d U . .
C36 C -0.0786(7) 0.3386(5) 0.1366(3) 0.0553(15) Uani 1 1 d U . .
C35 C 0.0228(7) 0.4139(5) 0.1788(3) 0.0503(14) Uani 1 1 d U . .
C53 C 0.4077(7) 0.0967(5) 0.3604(3) 0.0502(14) Uani 1 1 d U . .
H53 H 0.4850 0.0693 0.3524 0.060 Uiso 1 1 calc R . .
C31 C 0.1888(5) 0.4234(4) 0.2552(2) 0.0361(11) Uani 1 1 d U . .
C26 C 0.6835(6) 0.3174(5) 0.3935(3) 0.0520(14) Uani 1 1 d U . .
H26 H 0.6828 0.2474 0.3784 0.062 Uiso 1 1 calc R . .
C57 C 0.0598(7) 0.2241(6) 0.3992(3) 0.0556(16) Uani 1 1 d U . .
H57A H 0.0906 0.3008 0.4054 0.083 Uiso 1 1 calc R . .
H57B H 0.0216 0.1972 0.4358 0.083 Uiso 1 1 calc R . .
H57C H -0.0097 0.2054 0.3659 0.083 Uiso 1 1 calc R . .
C13 C 0.5177(7) 0.9140(5) 0.2459(3) 0.0507(15) Uani 1 1 d U . .
H13A H 0.6042 0.9622 0.2401 0.076 Uiso 1 1 calc R . .
H13B H 0.5280 0.8746 0.2805 0.076 Uiso 1 1 calc R . .
H13C H 0.4485 0.9545 0.2530 0.076 Uiso 1 1 calc R . .
C6 C 1.1004(6) 0.7866(5) 0.3237(4) 0.0569(15) Uani 1 1 d U . .
C46 C -0.2841(6) 0.1149(5) 0.0997(3) 0.0489(13) Uani 1 1 d U . .
C8 C 0.9219(5) 0.6293(4) 0.3542(3) 0.0398(11) Uani 1 1 d U . .
C19 C 0.3611(7) 0.8457(5) 0.1549(3) 0.0559(15) Uani 1 1 d U . .
H19 H 0.3079 0.8940 0.1671 0.067 Uiso 1 1 calc R . .
C24 C 0.6324(6) 0.4377(5) 0.4714(3) 0.0476(13) Uani 1 1 d U . .
H24 H 0.5966 0.4498 0.5092 0.057 Uiso 1 1 calc R . .
C51 C 0.4479(6) 0.1950(5) 0.2692(3) 0.0439(13) Uani 1 1 d U . .
H51A H 0.3937 0.1703 0.2314 0.066 Uiso 1 1 calc R . .
H51B H 0.5287 0.1657 0.2696 0.066 Uiso 1 1 calc R . .
H51C H 0.4753 0.2720 0.2727 0.066 Uiso 1 1 calc R . .
C50 C -0.0875(6) 0.1366(5) 0.0391(3) 0.0452(13) Uani 1 1 d U . .
C28 C 0.8088(7) 0.3786(5) 0.3031(3) 0.0558(16) Uani 1 1 d U . .
H28A H 0.7763 0.4160 0.2714 0.084 Uiso 1 1 calc R . .
H28B H 0.7855 0.3028 0.2910 0.084 Uiso 1 1 calc R . .
H28C H 0.9073 0.4026 0.3095 0.084 Uiso 1 1 calc R . .
C15 C 0.5497(6) 0.7668(4) 0.1720(3) 0.0425(12) Uani 1 1 d U . .
C7 C 0.9702(5) 0.7183(4) 0.3179(3) 0.0424(12) Uani 1 1 d U . .
C16 C 0.5155(7) 0.7002(5) 0.1184(3) 0.0511(14) Uani 1 1 d U . .
C49 C -0.1620(7) 0.0573(5) -0.0030(3) 0.0537(14) Uani 1 1 d U . .
H49 H -0.1220 0.0389 -0.0387 0.064 Uiso 1 1 calc R . .
C3 C 0.9003(6) 0.8086(4) 0.2410(3) 0.0447(12) Uani 1 1 d U . .
C25 C 0.6257(7) 0.3347(5) 0.4470(3) 0.0549(15) Uani 1 1 d U . .
H25 H 0.5815 0.2769 0.4673 0.066 Uiso 1 1 calc R . .
C32 C 0.2328(6) 0.5313(4) 0.2548(3) 0.0452(13) Uani 1 1 d U . .
H32 H 0.3072 0.5706 0.2802 0.054 Uiso 1 1 calc R . .
C48 C -0.2898(8) 0.0065(6) 0.0065(4) 0.0642(17) Uani 1 1 d U . .
H48 H -0.3365 -0.0498 -0.0213 0.077 Uiso 1 1 calc R . .
C55 C 0.2268(7) 0.1112(5) 0.4236(3) 0.0544(15) Uani 1 1 d U . .
H55 H 0.1812 0.0940 0.4589 0.065 Uiso 1 1 calc R . .
C54 C 0.3400(7) 0.0725(5) 0.4113(3) 0.0562(15) Uani 1 1 d U . .
H54 H 0.3710 0.0290 0.4380 0.067 Uiso 1 1 calc R . .
C17 C 0.3993(8) 0.7090(5) 0.0838(3) 0.0601(16) Uani 1 1 d U . .
H17 H 0.3716 0.6641 0.0479 0.072 Uiso 1 1 calc R . .
C4 C 1.0260(6) 0.8767(5) 0.2424(3) 0.0551(15) Uani 1 1 d U . .
H4 H 1.0455 0.9290 0.2150 0.066 Uiso 1 1 calc R . .
C47 C -0.3538(7) 0.0368(5) 0.0576(4) 0.0613(16) Uani 1 1 d U . .
H47 H -0.4451 0.0034 0.0631 0.074 Uiso 1 1 calc R . .
C9 C 1.0286(7) 0.5883(6) 0.3894(3) 0.0590(16) Uani 1 1 d U . .
H9A H 0.9854 0.5184 0.4017 0.071 Uiso 1 1 calc R . .
H9B H 1.0999 0.5783 0.3621 0.071 Uiso 1 1 calc R . .
C33 C 0.1622(8) 0.5786(5) 0.2152(3) 0.0586(16) Uani 1 1 d U . .
H33 H 0.1915 0.6522 0.2128 0.070 Uiso 1 1 calc R . .
C38 C -0.1872(9) 0.3781(6) 0.1049(4) 0.077(2) Uani 1 1 d U . .
H38A H -0.2542 0.3164 0.0854 0.093 Uiso 1 1 calc R . .
H38B H -0.2342 0.4127 0.1357 0.093 Uiso 1 1 calc R . .
C20 C 0.6055(9) 0.6290(5) 0.0961(3) 0.0634(19) Uani 1 1 d U . .
H20A H 0.6929 0.6718 0.0867 0.095 Uiso 1 1 calc R . .
H20B H 0.5620 0.5855 0.0599 0.095 Uiso 1 1 calc R . .
H20C H 0.6197 0.5836 0.1274 0.095 Uiso 1 1 calc R . .
C34 C 0.0523(8) 0.5248(5) 0.1793(3) 0.0660(17) Uani 1 1 d U . .
C5 C 1.1238(6) 0.8653(5) 0.2861(4) 0.0622(17) Uani 1 1 d U . .
H5 H 1.2091 0.9139 0.2898 0.075 Uiso 1 1 calc R . .
C18 C 0.3257(8) 0.7815(6) 0.1015(3) 0.0644(17) Uani 1 1 d U . .
H18 H 0.2499 0.7877 0.0769 0.077 Uiso 1 1 calc R . .
C45 C -0.3551(7) 0.1493(6) 0.1536(3) 0.0615(17) Uani 1 1 d U . .
H45A H -0.3048 0.1413 0.1907 0.092 Uiso 1 1 calc R . .
H45B H -0.4472 0.1057 0.1527 0.092 Uiso 1 1 calc R . .
H45C H -0.3590 0.2231 0.1523 0.092 Uiso 1 1 calc R . .
C12 C 1.2081(7) 0.7826(6) 0.3707(5) 0.077(2) Uani 1 1 d U . .
H12A H 1.2784 0.8489 0.3725 0.093 Uiso 1 1 calc R . .
H12B H 1.2514 0.7244 0.3580 0.093 Uiso 1 1 calc R . .
C40 C -0.0246(10) 0.5834(6) 0.1405(4) 0.078(2) Uani 1 1 d U . .
H40A H -0.1169 0.5767 0.1547 0.094 Uiso 1 1 calc R . .
H40B H 0.0210 0.6590 0.1453 0.094 Uiso 1 1 calc R . .
C39 C -0.1502(11) 0.4471(8) 0.0623(5) 0.095(2) Uani 1 1 d U . .
H39A H -0.2319 0.4710 0.0494 0.113 Uiso 1 1 calc R . .
H39B H -0.1247 0.4067 0.0270 0.113 Uiso 1 1 calc R . .
C10 C 1.0947(9) 0.6564(8) 0.4440(4) 0.086(2) Uani 1 1 d U . .
H10A H 1.1646 0.6238 0.4616 0.103 Uiso 1 1 calc R . .
H10B H 1.0257 0.6575 0.4739 0.103 Uiso 1 1 calc R . .
C41 C -0.0348(11) 0.5462(8) 0.0774(4) 0.088(2) Uani 1 1 d U . .
H41A H 0.0522 0.5298 0.0663 0.106 Uiso 1 1 calc R . .
H41B H -0.0511 0.6027 0.0532 0.106 Uiso 1 1 calc R . .
C11 C 1.1595(10) 0.7674(7) 0.4341(5) 0.091(2) Uani 1 1 d U . .
H11A H 1.2379 0.7927 0.4635 0.109 Uiso 1 1 calc R . .
H11B H 1.0937 0.8117 0.4422 0.109 Uiso 1 1 calc R . .
C1 C 0.8136(9) 0.8849(6) 0.1489(3) 0.070(2) Uani 1 1 d U . .
H1A H 0.7349 0.8709 0.1201 0.105 Uiso 1 1 calc R . .
H1B H 0.8924 0.8714 0.1284 0.105 Uiso 1 1 calc R . .
H1C H 0.8326 0.9584 0.1657 0.105 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
Co1 N2 2.051(4) . ?
Co1 N1 2.246(4) . ?
Co1 Cl2 2.2656(16) . ?
Co1 Cl1 2.2703(16) . ?
Co1 N3 2.271(4) . ?
Co2 N5 2.059(4) . ?
Co2 N6 2.218(4) . ?
Co2 N4 2.246(4) . ?
Co2 Cl3 2.2695(16) . ?
Co2 Cl4 2.2768(15) . ?
N4 C36 1.288(8) . ?
N4 C44 1.444(7) . ?
N3 C8 1.249(7) . ?
N3 C21 1.428(7) . ?
N1 C2 1.280(7) . ?
N1 C15 1.445(8) . ?
C30 N6 1.283(6) . ?
C30 C29 1.497(7) . ?
C30 C31 1.502(7) . ?
N6 C58 1.447(6) . ?
C58 C56 1.389(8) . ?
C58 C52 1.418(8) . ?
C23 C22 1.517(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N5 C31 1.324(7) . ?
N5 C35 1.346(7) . ?
C22 C21 1.379(8) . ?
C22 C24 1.405(8) . ?
C14 C15 1.387(9) . ?
C14 C19 1.410(9) . ?
C14 C13 1.493(8) . ?
C56 C55 1.426(9) . ?
C56 C57 1.503(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C42 C50 1.488(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C52 C53 1.379(8) . ?
C52 C51 1.496(8) . ?
C27 C26 1.402(9) . ?
C27 C21 1.413(8) . ?
C27 C28 1.513(9) . ?
C2 C3 1.494(9) . ?
C2 C1 1.510(9) . ?
N2 C3 1.322(8) . ?
N2 C7 1.361(8) . ?
C44 C46 1.384(8) . ?
C44 C50 1.415(8) . ?
C36 C38 1.494(9) . ?
C36 C35 1.498(8) . ?
C35 C34 1.417(9) . ?
C53 C54 1.377(10) . ?
C53 H53 0.9500 . ?
C31 C32 1.385(8) . ?
C26 C25 1.380(10) . ?
C26 H26 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C6 C5 1.369(11) . ?
C6 C7 1.416(8) . ?
C6 C12 1.497(10) . ?
C46 C47 1.379(9) . ?
C46 C45 1.519(10) . ?
C8 C7 1.481(8) . ?
C8 C9 1.528(8) . ?
C19 C18 1.390(10) . ?
C19 H19 0.9500 . ?
C24 C25 1.400(9) . ?
C24 H24 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 C49 1.404(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C15 C16 1.408(8) . ?
C16 C17 1.415(10) . ?
C16 C20 1.514(10) . ?
C49 C48 1.353(11) . ?
C49 H49 0.9500 . ?
C3 C4 1.382(8) . ?
C25 H25 0.9500 . ?
C32 C33 1.385(8) . ?
C32 H32 0.9500 . ?
C48 C47 1.411(11) . ?
C48 H48 0.9500 . ?
C55 C54 1.384(10) . ?
C55 H55 0.9500 . ?
C54 H54 0.9500 . ?
C17 C18 1.377(11) . ?
C17 H17 0.9500 . ?
C4 C5 1.404(11) . ?
C4 H4 0.9500 . ?
C47 H47 0.9500 . ?
C9 C10 1.494(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C33 C34 1.368(9) . ?
C33 H33 0.9500 . ?
C38 C39 1.374(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C34 C40 1.507(10) . ?
C5 H5 0.9500 . ?
C18 H18 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C12 C11 1.536(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C40 C41 1.448(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C39 C41 1.548(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C10 C11 1.495(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 76.01(19) . . ?
N2 Co1 Cl2 123.71(13) . . ?
N1 Co1 Cl2 98.95(12) . . ?
N2 Co1 Cl1 124.99(13) . . ?
N1 Co1 Cl1 99.18(13) . . ?
Cl2 Co1 Cl1 111.24(6) . . ?
N2 Co1 N3 74.42(18) . . ?
N1 Co1 N3 150.42(17) . . ?
Cl2 Co1 N3 96.52(12) . . ?
Cl1 Co1 N3 98.47(12) . . ?
N5 Co2 N6 74.91(16) . . ?
N5 Co2 N4 74.71(16) . . ?
N6 Co2 N4 149.60(16) . . ?
N5 Co2 Cl3 123.37(14) . . ?
N6 Co2 Cl3 98.00(11) . . ?
N4 Co2 Cl3 99.40(12) . . ?
N5 Co2 Cl4 126.73(14) . . ?
N6 Co2 Cl4 99.80(12) . . ?
N4 Co2 Cl4 97.45(12) . . ?
Cl3 Co2 Cl4 109.89(6) . . ?
C36 N4 C44 120.6(5) . . ?
C36 N4 Co2 113.9(4) . . ?
C44 N4 Co2 124.8(3) . . ?
C8 N3 C21 121.2(5) . . ?
C8 N3 Co1 113.8(4) . . ?
C21 N3 Co1 124.5(3) . . ?
C2 N1 C15 120.0(5) . . ?
C2 N1 Co1 112.1(4) . . ?
C15 N1 Co1 127.8(3) . . ?
N6 C30 C29 126.8(5) . . ?
N6 C30 C31 114.9(4) . . ?
C29 C30 C31 118.3(4) . . ?
C30 N6 C58 117.7(4) . . ?
C30 N6 Co2 115.4(3) . . ?
C58 N6 Co2 126.8(3) . . ?
C56 C58 C52 122.6(5) . . ?
C56 C58 N6 118.6(5) . . ?
C52 C58 N6 118.8(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 N5 C35 121.2(5) . . ?
C31 N5 Co2 119.0(3) . . ?
C35 N5 Co2 119.7(4) . . ?
C21 C22 C24 118.7(6) . . ?
C21 C22 C23 121.8(5) . . ?
C24 C22 C23 119.5(6) . . ?
C15 C14 C19 118.2(6) . . ?
C15 C14 C13 122.4(6) . . ?
C19 C14 C13 119.3(6) . . ?
C58 C56 C55 116.5(6) . . ?
C58 C56 C57 122.0(5) . . ?
C55 C56 C57 121.4(6) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C50 C42 H42A 109.5 . . ?
C50 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C50 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C53 C52 C58 118.0(6) . . ?
C53 C52 C51 120.8(6) . . ?
C58 C52 C51 121.0(5) . . ?
C26 C27 C21 117.1(6) . . ?
C26 C27 C28 120.0(6) . . ?
C21 C27 C28 122.8(6) . . ?
N1 C2 C3 117.6(5) . . ?
N1 C2 C1 125.0(6) . . ?
C3 C2 C1 117.4(6) . . ?
C3 N2 C7 121.3(5) . . ?
C3 N2 Co1 118.6(4) . . ?
C7 N2 Co1 119.5(4) . . ?
C22 C21 C27 122.5(5) . . ?
C22 C21 N3 118.9(5) . . ?
C27 C21 N3 118.6(5) . . ?
C46 C44 C50 121.1(5) . . ?
C46 C44 N4 122.1(5) . . ?
C50 C44 N4 116.8(5) . . ?
N4 C36 C38 125.3(6) . . ?
N4 C36 C35 115.5(5) . . ?
C38 C36 C35 118.9(6) . . ?
N5 C35 C34 120.3(5) . . ?
N5 C35 C36 114.2(5) . . ?
C34 C35 C36 125.4(5) . . ?
C54 C53 C52 121.3(6) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
N5 C31 C32 122.1(5) . . ?
N5 C31 C30 115.0(4) . . ?
C32 C31 C30 122.8(5) . . ?
C25 C26 C27 121.6(6) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C6 C7 116.8(6) . . ?
C5 C6 C12 118.8(6) . . ?
C7 C6 C12 124.3(7) . . ?
C47 C46 C44 119.4(6) . . ?
C47 C46 C45 119.8(6) . . ?
C44 C46 C45 120.7(6) . . ?
N3 C8 C7 117.9(5) . . ?
N3 C8 C9 124.4(6) . . ?
C7 C8 C9 117.6(5) . . ?
C18 C19 C14 120.2(7) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C25 C24 C22 120.1(6) . . ?
C25 C24 H24 119.9 . . ?
C22 C24 H24 119.9 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C50 C44 117.8(6) . . ?
C49 C50 C42 120.5(6) . . ?
C44 C50 C42 121.6(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C15 C16 122.9(6) . . ?
C14 C15 N1 118.7(5) . . ?
C16 C15 N1 118.4(5) . . ?
N2 C7 C6 120.6(6) . . ?
N2 C7 C8 113.3(5) . . ?
C6 C7 C8 126.0(6) . . ?
C15 C16 C17 116.9(6) . . ?
C15 C16 C20 121.5(6) . . ?
C17 C16 C20 121.4(6) . . ?
C48 C49 C50 121.2(7) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
N2 C3 C4 121.8(6) . . ?
N2 C3 C2 114.7(5) . . ?
C4 C3 C2 123.5(6) . . ?
C26 C25 C24 119.8(6) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C33 C32 C31 116.2(5) . . ?
C33 C32 H32 121.9 . . ?
C31 C32 H32 121.9 . . ?
C49 C48 C47 120.2(6) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C54 C55 C56 121.1(6) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C53 C54 C55 120.3(6) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C18 C17 C16 121.0(6) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C3 C4 C5 117.2(6) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
C46 C47 C48 120.2(7) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C10 C9 C8 115.8(6) . . ?
C10 C9 H9A 108.3 . . ?
C8 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C34 C33 C32 123.3(6) . . ?
C34 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C39 C38 C36 118.1(9) . . ?
C39 C38 H38A 107.8 . . ?
C36 C38 H38A 107.8 . . ?
C39 C38 H38B 107.8 . . ?
C36 C38 H38B 107.8 . . ?
H38A C38 H38B 107.1 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C33 C34 C35 116.2(6) . . ?
C33 C34 C40 119.9(6) . . ?
C35 C34 C40 123.8(6) . . ?
C6 C5 C4 122.2(6) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C17 C18 C19 120.8(7) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C6 C12 C11 115.4(7) . . ?
C6 C12 H12A 108.4 . . ?
C11 C12 H12A 108.4 . . ?
C6 C12 H12B 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C41 C40 C34 113.5(8) . . ?
C41 C40 H40A 108.9 . . ?
C34 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C34 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C38 C39 C41 120.0(8) . . ?
C38 C39 H39A 107.3 . . ?
C41 C39 H39A 107.3 . . ?
C38 C39 H39B 107.3 . . ?
C41 C39 H39B 107.3 . . ?
H39A C39 H39B 106.9 . . ?
C9 C10 C11 115.6(8) . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C40 C41 C39 112.2(9) . . ?
C40 C41 H41A 109.2 . . ?
C39 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C39 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C10 C11 C12 114.6(8) . . ?
C10 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Co2 N4 C36 -11.9(5) . . . . ?
N6 Co2 N4 C36 -13.8(7) . . . . ?
Cl3 Co2 N4 C36 110.3(5) . . . . ?
Cl4 Co2 N4 C36 -138.1(5) . . . . ?
N5 Co2 N4 C44 176.7(5) . . . . ?
N6 Co2 N4 C44 174.7(4) . . . . ?
Cl3 Co2 N4 C44 -61.2(4) . . . . ?
Cl4 Co2 N4 C44 50.5(4) . . . . ?
N2 Co1 N3 C8 -1.6(4) . . . . ?
N1 Co1 N3 C8 0.4(6) . . . . ?
Cl2 Co1 N3 C8 121.7(4) . . . . ?
Cl1 Co1 N3 C8 -125.6(4) . . . . ?
N2 Co1 N3 C21 -173.6(4) . . . . ?
N1 Co1 N3 C21 -171.6(4) . . . . ?
Cl2 Co1 N3 C21 -50.4(4) . . . . ?
Cl1 Co1 N3 C21 62.3(4) . . . . ?
N2 Co1 N1 C2 1.7(4) . . . . ?
Cl2 Co1 N1 C2 -121.0(4) . . . . ?
Cl1 Co1 N1 C2 125.7(4) . . . . ?
N3 Co1 N1 C2 -0.3(6) . . . . ?
N2 Co1 N1 C15 178.5(5) . . . . ?
Cl2 Co1 N1 C15 55.8(4) . . . . ?
Cl1 Co1 N1 C15 -57.6(4) . . . . ?
N3 Co1 N1 C15 176.5(4) . . . . ?
C29 C30 N6 C58 -0.2(7) . . . . ?
C31 C30 N6 C58 -177.8(4) . . . . ?
C29 C30 N6 Co2 179.9(4) . . . . ?
C31 C30 N6 Co2 2.3(5) . . . . ?
N5 Co2 N6 C30 -5.3(4) . . . . ?
N4 Co2 N6 C30 -3.4(6) . . . . ?
Cl3 Co2 N6 C30 -127.8(3) . . . . ?
Cl4 Co2 N6 C30 120.3(3) . . . . ?
N5 Co2 N6 C58 174.8(4) . . . . ?
N4 Co2 N6 C58 176.8(4) . . . . ?
Cl3 Co2 N6 C58 52.3(4) . . . . ?
Cl4 Co2 N6 C58 -59.6(4) . . . . ?
C30 N6 C58 C56 89.8(6) . . . . ?
Co2 N6 C58 C56 -90.4(5) . . . . ?
C30 N6 C58 C52 -89.3(6) . . . . ?
Co2 N6 C58 C52 90.5(5) . . . . ?
N6 Co2 N5 C31 7.9(4) . . . . ?
N4 Co2 N5 C31 -171.1(5) . . . . ?
Cl3 Co2 N5 C31 97.6(4) . . . . ?
Cl4 Co2 N5 C31 -83.2(4) . . . . ?
N6 Co2 N5 C35 -175.4(5) . . . . ?
N4 Co2 N5 C35 5.7(5) . . . . ?
Cl3 Co2 N5 C35 -85.6(5) . . . . ?
Cl4 Co2 N5 C35 93.6(5) . . . . ?
C52 C58 C56 C55 -2.2(8) . . . . ?
N6 C58 C56 C55 178.7(5) . . . . ?
C52 C58 C56 C57 174.9(5) . . . . ?
N6 C58 C56 C57 -4.2(8) . . . . ?
C56 C58 C52 C53 2.7(8) . . . . ?
N6 C58 C52 C53 -178.2(5) . . . . ?
C56 C58 C52 C51 -172.6(5) . . . . ?
N6 C58 C52 C51 6.5(7) . . . . ?
C15 N1 C2 C3 175.7(5) . . . . ?
Co1 N1 C2 C3 -7.2(6) . . . . ?
C15 N1 C2 C1 -3.0(8) . . . . ?
Co1 N1 C2 C1 174.1(5) . . . . ?
N1 Co1 N2 C3 4.8(4) . . . . ?
Cl2 Co1 N2 C3 96.3(4) . . . . ?
Cl1 Co1 N2 C3 -86.7(4) . . . . ?
N3 Co1 N2 C3 -176.2(4) . . . . ?
N1 Co1 N2 C7 175.9(4) . . . . ?
Cl2 Co1 N2 C7 -92.5(4) . . . . ?
Cl1 Co1 N2 C7 84.4(4) . . . . ?
N3 Co1 N2 C7 -5.1(4) . . . . ?
C24 C22 C21 C27 -2.3(8) . . . . ?
C23 C22 C21 C27 175.2(5) . . . . ?
C24 C22 C21 N3 176.7(5) . . . . ?
C23 C22 C21 N3 -5.8(7) . . . . ?
C26 C27 C21 C22 1.8(8) . . . . ?
C28 C27 C21 C22 -175.2(5) . . . . ?
C26 C27 C21 N3 -177.2(5) . . . . ?
C28 C27 C21 N3 5.8(8) . . . . ?
C8 N3 C21 C22 97.1(6) . . . . ?
Co1 N3 C21 C22 -91.4(5) . . . . ?
C8 N3 C21 C27 -83.8(6) . . . . ?
Co1 N3 C21 C27 87.6(5) . . . . ?
C36 N4 C44 C46 -84.0(8) . . . . ?
Co2 N4 C44 C46 86.8(6) . . . . ?
C36 N4 C44 C50 98.3(7) . . . . ?
Co2 N4 C44 C50 -90.9(5) . . . . ?
C44 N4 C36 C38 14.0(11) . . . . ?
Co2 N4 C36 C38 -157.8(7) . . . . ?
C44 N4 C36 C35 -172.4(6) . . . . ?
Co2 N4 C36 C35 15.8(8) . . . . ?
C31 N5 C35 C34 -0.5(10) . . . . ?
Co2 N5 C35 C34 -177.2(6) . . . . ?
C31 N5 C35 C36 177.1(6) . . . . ?
Co2 N5 C35 C36 0.4(8) . . . . ?
N4 C36 C35 N5 -11.4(10) . . . . ?
C38 C36 C35 N5 162.6(7) . . . . ?
N4 C36 C35 C34 166.1(7) . . . . ?
C38 C36 C35 C34 -19.9(12) . . . . ?
C58 C52 C53 C54 -1.7(8) . . . . ?
C51 C52 C53 C54 173.6(6) . . . . ?
C35 N5 C31 C32 -5.7(9) . . . . ?
Co2 N5 C31 C32 171.0(4) . . . . ?
C35 N5 C31 C30 174.0(5) . . . . ?
Co2 N5 C31 C30 -9.3(6) . . . . ?
N6 C30 C31 N5 4.2(7) . . . . ?
C29 C30 C31 N5 -173.7(5) . . . . ?
N6 C30 C31 C32 -176.1(5) . . . . ?
C29 C30 C31 C32 6.1(8) . . . . ?
C21 C27 C26 C25 1.1(8) . . . . ?
C28 C27 C26 C25 178.2(6) . . . . ?
C50 C44 C46 C47 1.3(9) . . . . ?
N4 C44 C46 C47 -176.3(5) . . . . ?
C50 C44 C46 C45 -176.1(6) . . . . ?
N4 C44 C46 C45 6.3(8) . . . . ?
C21 N3 C8 C7 179.7(5) . . . . ?
Co1 N3 C8 C7 7.4(6) . . . . ?
C21 N3 C8 C9 3.0(8) . . . . ?
Co1 N3 C8 C9 -169.4(5) . . . . ?
C15 C14 C19 C18 -0.9(9) . . . . ?
C13 C14 C19 C18 175.7(6) . . . . ?
C21 C22 C24 C25 -0.2(8) . . . . ?
C23 C22 C24 C25 -177.7(5) . . . . ?
C46 C44 C50 C49 -0.9(8) . . . . ?
N4 C44 C50 C49 176.8(5) . . . . ?
C46 C44 C50 C42 175.6(6) . . . . ?
N4 C44 C50 C42 -6.7(8) . . . . ?
C19 C14 C15 C16 0.4(9) . . . . ?
C13 C14 C15 C16 -176.2(6) . . . . ?
C19 C14 C15 N1 -179.8(5) . . . . ?
C13 C14 C15 N1 3.6(8) . . . . ?
C2 N1 C15 C14 -91.9(7) . . . . ?
Co1 N1 C15 C14 91.6(6) . . . . ?
C2 N1 C15 C16 88.0(7) . . . . ?
Co1 N1 C15 C16 -88.6(6) . . . . ?
C3 N2 C7 C6 3.2(8) . . . . ?
Co1 N2 C7 C6 -167.7(4) . . . . ?
C3 N2 C7 C8 -178.9(5) . . . . ?
Co1 N2 C7 C8 10.2(6) . . . . ?
C5 C6 C7 N2 -1.5(9) . . . . ?
C12 C6 C7 N2 173.7(6) . . . . ?
C5 C6 C7 C8 -179.0(6) . . . . ?
C12 C6 C7 C8 -3.8(10) . . . . ?
N3 C8 C7 N2 -11.6(7) . . . . ?
C9 C8 C7 N2 165.4(5) . . . . ?
N3 C8 C7 C6 166.2(6) . . . . ?
C9 C8 C7 C6 -16.9(9) . . . . ?
C14 C15 C16 C17 -0.7(9) . . . . ?
N1 C15 C16 C17 179.5(5) . . . . ?
C14 C15 C16 C20 174.3(6) . . . . ?
N1 C15 C16 C20 -5.5(9) . . . . ?
C44 C50 C49 C48 -1.7(9) . . . . ?
C42 C50 C49 C48 -178.2(6) . . . . ?
C7 N2 C3 C4 -1.3(8) . . . . ?
Co1 N2 C3 C4 169.7(4) . . . . ?
C7 N2 C3 C2 179.1(5) . . . . ?
Co1 N2 C3 C2 -9.9(6) . . . . ?
N1 C2 C3 N2 11.5(7) . . . . ?
C1 C2 C3 N2 -169.7(5) . . . . ?
N1 C2 C3 C4 -168.1(5) . . . . ?
C1 C2 C3 C4 10.7(8) . . . . ?
C27 C26 C25 C24 -3.5(9) . . . . ?
C22 C24 C25 C26 3.1(9) . . . . ?
N5 C31 C32 C33 5.0(9) . . . . ?
C30 C31 C32 C33 -174.7(6) . . . . ?
C50 C49 C48 C47 3.7(10) . . . . ?
C58 C56 C55 C54 0.8(9) . . . . ?
C57 C56 C55 C54 -176.3(6) . . . . ?
C52 C53 C54 C55 0.3(10) . . . . ?
C56 C55 C54 C53 0.2(10) . . . . ?
C15 C16 C17 C18 1.6(10) . . . . ?
C20 C16 C17 C18 -173.4(7) . . . . ?
N2 C3 C4 C5 -2.2(9) . . . . ?
C2 C3 C4 C5 177.3(6) . . . . ?
C44 C46 C47 C48 0.7(9) . . . . ?
C45 C46 C47 C48 178.2(6) . . . . ?
C49 C48 C47 C46 -3.2(10) . . . . ?
N3 C8 C9 C10 -109.5(8) . . . . ?
C7 C8 C9 C10 73.8(8) . . . . ?
C31 C32 C33 C34 1.9(11) . . . . ?
N4 C36 C38 C39 -118.3(10) . . . . ?
C35 C36 C38 C39 68.4(11) . . . . ?
C32 C33 C34 C35 -7.6(13) . . . . ?
C32 C33 C34 C40 175.9(8) . . . . ?
N5 C35 C34 C33 6.9(12) . . . . ?
C36 C35 C34 C33 -170.4(8) . . . . ?
N5 C35 C34 C40 -176.7(8) . . . . ?
C36 C35 C34 C40 6.0(13) . . . . ?
C7 C6 C5 C4 -2.1(10) . . . . ?
C12 C6 C5 C4 -177.6(6) . . . . ?
C3 C4 C5 C6 3.9(10) . . . . ?
C16 C17 C18 C19 -2.2(11) . . . . ?
C14 C19 C18 C17 1.8(11) . . . . ?
C5 C6 C12 C11 132.3(8) . . . . ?
C7 C6 C12 C11 -42.8(10) . . . . ?
C33 C34 C40 C41 124.1(9) . . . . ?
C35 C34 C40 C41 -52.2(13) . . . . ?
C36 C38 C39 C41 -51.1(14) . . . . ?
C8 C9 C10 C11 -55.2(10) . . . . ?
C34 C40 C41 C39 81.7(11) . . . . ?
C38 C39 C41 C40 -29.5(14) . . . . ?
C9 C10 C11 C12 -27.4(11) . . . . ?
C6 C12 C11 C10 79.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.159


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.020 0.174 0.889 9.2 0.0
2 0.020 0.826 0.111 9.2 0.6
3 0.248 0.040 0.580 112.0 42.3
4 0.378 0.350 0.081 91.9 34.2
5 0.622 0.650 0.919 91.8 32.6
6 0.749 0.959 0.418 107.2 38.3
_platon_squeeze_details          
; ?
;
####################################################################### 
# 
# 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_Co3
_database_code_depnum_ccdc_archive 'CCDC 1426067'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H94 Cl4 Co2 N6'
_chemical_formula_sum            'C72 H94 Cl4 Co2 N6'
_chemical_formula_weight         1303.19

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1872(18)
_cell_length_b                   18.382(4)
_cell_length_c                   24.108(5)
_cell_angle_alpha                110.60(3)
_cell_angle_beta                 96.73(3)
_cell_angle_gamma                91.19(3)
_cell_volume                     3776.1(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      .91
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.489
_exptl_crystal_size_mid          0.328
_exptl_crystal_size_min          0.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6479

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            28204
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13235
_reflns_number_gt                9380
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1492P)²+13.3259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13235
_refine_ls_number_parameters     775
_refine_ls_number_restraints     1002
_refine_ls_R_factor_ref          0.1292
_refine_ls_R_factor_gt           0.1046
_refine_ls_wR_factor_ref         0.2935
_refine_ls_wR_factor_gt          0.2726
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.015
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.09076(9) 0.27411(5) 0.26972(4) 0.0316(2) Uani 1 1 d U . .
Cl2 Cl -0.00733(18) 0.15048(9) 0.23786(8) 0.0435(4) Uani 1 1 d U . .
Cl1 Cl -0.0529(2) 0.36591(10) 0.32654(8) 0.0478(4) Uani 1 1 d U . .
N1 N 0.0433(5) 0.2936(3) 0.1847(2) 0.0325(11) Uani 1 1 d U . .
C13 C -0.0546(7) 0.2459(3) 0.1330(3) 0.0333(13) Uani 1 1 d U . .
N2 N 0.2420(6) 0.3600(3) 0.2735(2) 0.0383(12) Uani 1 1 d U . .
N3 N 0.2726(7) 0.2714(3) 0.3353(3) 0.0437(13) Uani 1 1 d U . .
C4 C 0.2892(8) 0.4700(4) 0.2473(3) 0.0443(16) Uani 1 1 d U . .
H4 H 0.2700 0.4977 0.2209 0.053 Uiso 1 1 calc R . .
C14 C -0.2029(7) 0.2593(4) 0.1277(3) 0.0389(14) Uani 1 1 d U . .
C2 C 0.1011(7) 0.3578(3) 0.1853(3) 0.0335(13) Uani 1 1 d U . .
C3 C 0.2147(7) 0.3993(4) 0.2370(3) 0.0370(14) Uani 1 1 d U . .
C33 C 0.2886(9) 0.2096(4) 0.3594(3) 0.0488(17) Uani 1 1 d U . .
C18 C 0.0050(7) 0.1851(4) 0.0895(3) 0.0393(14) Uani 1 1 d U . .
C15 C -0.2898(8) 0.2134(4) 0.0749(3) 0.0442(16) Uani 1 1 d U . .
H15 H -0.3910 0.2226 0.0696 0.053 Uiso 1 1 calc R . .
C17 C -0.0882(8) 0.1405(4) 0.0381(3) 0.0473(16) Uani 1 1 d U . .
H17 H -0.0505 0.0993 0.0080 0.057 Uiso 1 1 calc R . .
C22 C -0.2701(8) 0.3201(4) 0.1765(3) 0.0453(16) Uani 1 1 d U . .
H22 H -0.1888 0.3512 0.2078 0.054 Uiso 1 1 calc R . .
C16 C -0.2347(8) 0.1555(5) 0.0303(3) 0.0520(18) Uani 1 1 d U . .
H16 H -0.2965 0.1261 -0.0055 0.062 Uiso 1 1 calc R . .
C32 C 0.3758(8) 0.1482(4) 0.3335(3) 0.0487(17) Uani 1 1 d U . .
C5 C 0.3932(10) 0.4989(5) 0.2978(4) 0.065(2) Uani 1 1 d U . .
H5 H 0.4442 0.5479 0.3063 0.078 Uiso 1 1 calc R . .
C19 C 0.1669(8) 0.1686(5) 0.0977(4) 0.0543(19) Uani 1 1 d U . .
H19 H 0.2056 0.1952 0.1409 0.065 Uiso 1 1 calc R . .
C21 C 0.1866(11) 0.0808(6) 0.0816(5) 0.076(3) Uani 1 1 d U . .
H21A H 0.1207 0.0594 0.1020 0.115 Uiso 1 1 calc R . .
H21B H 0.2886 0.0730 0.0943 0.115 Uiso 1 1 calc R . .
H21C H 0.1631 0.0541 0.0383 0.115 Uiso 1 1 calc R . .
C31 C 0.3786(9) 0.0865(4) 0.3533(4) 0.0573(19) Uani 1 1 d U . .
H31 H 0.4364 0.0442 0.3358 0.069 Uiso 1 1 calc R . .
C30 C 0.2999(12) 0.0849(6) 0.3974(4) 0.074(2) Uani 1 1 d U . .
H30 H 0.3044 0.0421 0.4108 0.088 Uiso 1 1 calc R . .
C34 C 0.4692(9) 0.1498(6) 0.2861(4) 0.064(2) Uani 1 1 d U . .
H34 H 0.4677 0.2030 0.2838 0.077 Uiso 1 1 calc R . .
C6 C 0.4254(12) 0.4585(5) 0.3366(5) 0.080(3) Uani 1 1 d U . .
C23 C -0.3687(9) 0.2792(6) 0.2056(4) 0.065(2) Uani 1 1 d U . .
H23A H -0.4437 0.2444 0.1749 0.097 Uiso 1 1 calc R . .
H23B H -0.4164 0.3183 0.2359 0.097 Uiso 1 1 calc R . .
H23C H -0.3086 0.2487 0.2245 0.097 Uiso 1 1 calc R . .
C7 C 0.3456(9) 0.3875(5) 0.3228(4) 0.060(2) Uani 1 1 d U . .
C24 C -0.3575(10) 0.3759(5) 0.1538(4) 0.065(2) Uani 1 1 d U . .
H24A H -0.2992 0.3947 0.1295 0.098 Uiso 1 1 calc R . .
H24B H -0.3805 0.4202 0.1879 0.098 Uiso 1 1 calc R . .
H24C H -0.4490 0.3487 0.1296 0.098 Uiso 1 1 calc R . .
C8 C 0.3689(10) 0.3306(5) 0.3534(4) 0.069(2) Uani 1 1 d U . .
C28 C 0.2066(10) 0.2100(5) 0.4043(4) 0.061(2) Uani 1 1 d U . .
C26 C 0.1122(13) 0.2739(7) 0.4333(4) 0.083(3) Uani 1 1 d U . .
H26 H 0.1200 0.3131 0.4136 0.100 Uiso 1 1 calc R . .
C37 C 0.3996(12) 0.0922(8) 0.2257(5) 0.097(4) Uani 1 1 d U . .
H37A H 0.4032 0.0391 0.2261 0.145 Uiso 1 1 calc R . .
H37B H 0.4537 0.0967 0.1943 0.145 Uiso 1 1 calc R . .
H37C H 0.2971 0.1036 0.2180 0.145 Uiso 1 1 calc R . .
C36 C 0.6278(11) 0.1350(8) 0.3014(6) 0.101(4) Uani 1 1 d U . .
H36A H 0.6698 0.1756 0.3391 0.152 Uiso 1 1 calc R . .
H36B H 0.6837 0.1359 0.2694 0.152 Uiso 1 1 calc R . .
H36C H 0.6323 0.0840 0.3056 0.152 Uiso 1 1 calc R . .
C29 C 0.2162(12) 0.1435(6) 0.4220(4) 0.076(3) Uani 1 1 d U . .
H29 H 0.1613 0.1408 0.4524 0.092 Uiso 1 1 calc R . .
C27 C 0.1707(17) 0.3161(9) 0.5005(5) 0.121(5) Uani 1 1 d U . .
H27A H 0.1612 0.2802 0.5220 0.181 Uiso 1 1 calc R . .
H27B H 0.1135 0.3613 0.5173 0.181 Uiso 1 1 calc R . .
H27C H 0.2742 0.3336 0.5047 0.181 Uiso 1 1 calc R . .
C20 C 0.2549(10) 0.2015(6) 0.0626(5) 0.079(3) Uani 1 1 d U . .
H20A H 0.2226 0.1747 0.0198 0.119 Uiso 1 1 calc R . .
H20B H 0.3592 0.1941 0.0716 0.119 Uiso 1 1 calc R . .
H20C H 0.2408 0.2572 0.0735 0.119 Uiso 1 1 calc R . .
C25 C -0.0451(15) 0.2456(8) 0.4222(7) 0.112(4) Uani 1 1 d U . .
H25A H -0.0695 0.2104 0.3806 0.168 Uiso 1 1 calc R . .
H25B H -0.1067 0.2900 0.4298 0.168 Uiso 1 1 calc R . .
H25C H -0.0627 0.2176 0.4490 0.168 Uiso 1 1 calc R . .
Co2 Co 0.26552(9) 0.77691(5) 0.27125(4) 0.0353(2) Uani 1 1 d U . .
Cl4 Cl 0.3465(2) 0.65587(10) 0.24018(9) 0.0510(5) Uani 1 1 d U . .
Cl3 Cl 0.4414(2) 0.87235(12) 0.33211(9) 0.0609(5) Uani 1 1 d U . .
N4 N 0.2607(6) 0.7991(3) 0.1869(2) 0.0378(12) Uani 1 1 d U . .
N5 N 0.1145(6) 0.8596(3) 0.2752(3) 0.0398(12) Uani 1 1 d U . .
N6 N 0.1252(7) 0.7697(3) 0.3361(3) 0.0445(13) Uani 1 1 d U . .
C47 C 0.1209(7) 0.9001(4) 0.2394(3) 0.0376(14) Uani 1 1 d U . .
C48 C 0.2018(7) 0.8618(4) 0.1876(3) 0.0403(14) Uani 1 1 d U . .
C62 C 0.1242(9) 0.7071(5) 0.3593(4) 0.0531(18) Uani 1 1 d U . .
C46 C 0.0537(8) 0.9698(4) 0.2499(3) 0.0451(16) Uani 1 1 d U . .
H46 H 0.0564 0.9980 0.2237 0.054 Uiso 1 1 calc R . .
C50 C 0.3221(7) 0.7550(4) 0.1336(3) 0.0402(14) Uani 1 1 d U . .
C49 C 0.2058(9) 0.8962(4) 0.1409(3) 0.0521(18) Uani 1 1 d U . .
H49A H 0.2985 0.8856 0.1240 0.078 Uiso 1 1 calc R . .
H49B H 0.1981 0.9526 0.1584 0.078 Uiso 1 1 calc R . .
H49C H 0.1234 0.8731 0.1091 0.078 Uiso 1 1 calc R . .
C64 C -0.0981(10) 0.6421(5) 0.2852(4) 0.066(2) Uani 1 1 d U . .
H64 H -0.0929 0.6934 0.2796 0.079 Uiso 1 1 calc R . .
C52 C 0.5751(9) 0.8147(5) 0.1871(5) 0.067(2) Uani 1 1 d U . .
H52 H 0.5184 0.8312 0.2219 0.081 Uiso 1 1 calc R . .
C63 C 0.0227(8) 0.6440(4) 0.3338(4) 0.0501(17) Uani 1 1 d U . .
C51 C 0.4754(8) 0.7663(4) 0.1336(4) 0.0490(17) Uani 1 1 d U . .
C45 C -0.0158(10) 0.9961(5) 0.2990(4) 0.066(2) Uani 1 1 d U . .
H45 H -0.0611 1.0441 0.3077 0.079 Uiso 1 1 calc R . .
C58 C 0.2298(9) 0.7046(5) 0.0844(3) 0.059(2) Uani 1 1 d U . .
C43 C -0.0229(13) 0.9538(6) 0.3379(5) 0.083(3) Uani 1 1 d U . .
C59 C 0.0696(10) 0.6863(6) 0.0887(4) 0.072(3) Uani 1 1 d U . .
H59 H 0.0422 0.7246 0.1266 0.087 Uiso 1 1 calc R . .
C44 C 0.0421(10) 0.8831(4) 0.3234(4) 0.060(2) Uani 1 1 d U . .
C55 C 0.5289(10) 0.7274(5) 0.0788(4) 0.064(2) Uani 1 1 d U . .
H55 H 0.6306 0.7328 0.0761 0.077 Uiso 1 1 calc R . .
C38 C 0.0423(11) 0.8263(5) 0.3541(4) 0.070(2) Uani 1 1 d U . .
C69 C 0.2369(13) 0.6439(7) 0.4242(5) 0.088(3) Uani 1 1 d U . .
H69 H 0.3098 0.6434 0.4554 0.105 Uiso 1 1 calc R . .
C67 C 0.0291(10) 0.5812(5) 0.3521(4) 0.061(2) Uani 1 1 d U . .
H67 H -0.0400 0.5378 0.3336 0.074 Uiso 1 1 calc R . .
C54 C 0.7065(14) 0.7740(7) 0.2022(6) 0.102(4) Uani 1 1 d U . .
H54A H 0.6738 0.7229 0.2021 0.153 Uiso 1 1 calc R . .
H54B H 0.7570 0.8054 0.2419 0.153 Uiso 1 1 calc R . .
H54C H 0.7740 0.7673 0.1724 0.153 Uiso 1 1 calc R . .
C68 C 0.1340(12) 0.5812(6) 0.3966(5) 0.081(3) Uani 1 1 d U . .
H68 H 0.1372 0.5376 0.4092 0.098 Uiso 1 1 calc R . .
C70 C 0.2318(12) 0.7097(6) 0.4049(5) 0.078(2) Uani 1 1 d U . .
C74 C -0.0724(14) 0.5769(8) 0.2251(5) 0.107(4) Uani 1 1 d U . .
H74A H 0.0224 0.5883 0.2140 0.160 Uiso 1 1 calc R . .
H74B H -0.1512 0.5754 0.1935 0.160 Uiso 1 1 calc R . .
H74C H -0.0724 0.5264 0.2303 0.160 Uiso 1 1 calc R . .
C71 C 0.3458(15) 0.7760(8) 0.4345(5) 0.105(4) Uani 1 1 d U . .
H71 H 0.3269 0.8149 0.4145 0.126 Uiso 1 1 calc R . .
C57 C 0.2920(12) 0.6686(6) 0.0329(4) 0.079(3) Uani 1 1 d U . .
H57 H 0.2323 0.6335 -0.0013 0.094 Uiso 1 1 calc R . .
C60 C 0.0455(16) 0.6044(11) 0.0894(8) 0.143(6) Uani 1 1 d U . .
H60A H 0.0774 0.5666 0.0536 0.215 Uiso 1 1 calc R . .
H60B H -0.0590 0.5934 0.0900 0.215 Uiso 1 1 calc R . .
H60C H 0.1026 0.6006 0.1252 0.215 Uiso 1 1 calc R . .
C56 C 0.4362(12) 0.6822(6) 0.0298(5) 0.078(3) Uani 1 1 d U . .
H56 H 0.4732 0.6598 -0.0073 0.094 Uiso 1 1 calc R . .
C53 C 0.6300(19) 0.8886(9) 0.1767(9) 0.152(6) Uani 1 1 d U . .
H53A H 0.7178 0.8778 0.1564 0.229 Uiso 1 1 calc R . .
H53B H 0.6541 0.9313 0.2153 0.229 Uiso 1 1 calc R . .
H53C H 0.5528 0.9035 0.1519 0.229 Uiso 1 1 calc R . .
C73 C 0.5011(19) 0.7479(11) 0.4231(8) 0.151(6) Uani 1 1 d U . .
H73A H 0.5256 0.7114 0.4436 0.227 Uiso 1 1 calc R . .
H73B H 0.5731 0.7928 0.4385 0.227 Uiso 1 1 calc R . .
H73C H 0.5026 0.7219 0.3801 0.227 Uiso 1 1 calc R . .
C61 C -0.0302(15) 0.6930(9) 0.0362(6) 0.123(5) Uani 1 1 d U . .
H61A H -0.0336 0.7479 0.0404 0.185 Uiso 1 1 calc R . .
H61B H -0.1294 0.6716 0.0353 0.185 Uiso 1 1 calc R . .
H61C H 0.0079 0.6638 -0.0011 0.185 Uiso 1 1 calc R . .
C72 C 0.326(2) 0.8181(10) 0.5028(6) 0.140(5) Uani 1 1 d U . .
H72A H 0.2221 0.8282 0.5060 0.210 Uiso 1 1 calc R . .
H72B H 0.3857 0.8675 0.5193 0.210 Uiso 1 1 calc R . .
H72C H 0.3569 0.7844 0.5252 0.210 Uiso 1 1 calc R . .
C66 C -0.2523(14) 0.6266(9) 0.2964(7) 0.120(4) Uani 1 1 d U . .
H66A H -0.2587 0.5776 0.3038 0.179 Uiso 1 1 calc R . .
H66B H -0.3219 0.6229 0.2612 0.179 Uiso 1 1 calc R . .
H66C H -0.2763 0.6694 0.3313 0.179 Uiso 1 1 calc R . .
C11 C 0.6392(17) 0.4631(8) 0.4140(7) 0.114(4) Uani 1 1 d U . .
H11A H 0.6838 0.4889 0.4561 0.136 Uiso 1 1 calc R . .
H11B H 0.7100 0.4708 0.3882 0.136 Uiso 1 1 calc R . .
C9 C 0.4856(15) 0.3438(7) 0.4042(6) 0.108(3) Uani 1 1 d U . .
H9A H 0.4483 0.3771 0.4411 0.129 Uiso 1 1 calc R . .
H9B H 0.5038 0.2929 0.4084 0.129 Uiso 1 1 calc R . .
C10 C 0.6139(15) 0.3765(7) 0.4010(7) 0.112(4) Uani 1 1 d U . .
H10A H 0.6377 0.3493 0.3601 0.134 Uiso 1 1 calc R . .
H10B H 0.6885 0.3633 0.4285 0.134 Uiso 1 1 calc R . .
C42 C -0.0613(14) 0.9914(7) 0.4106(6) 0.107(4) Uani 1 1 d U . .
H42A H 0.0217 0.9844 0.4380 0.129 Uiso 1 1 calc R . .
H42B H -0.0745 1.0479 0.4219 0.129 Uiso 1 1 calc R . .
C40 C -0.1707(15) 0.8619(8) 0.3973(7) 0.109(4) Uani 1 1 d U . .
H40A H -0.2382 0.8419 0.4186 0.131 Uiso 1 1 calc R . .
H40B H -0.2036 0.8365 0.3539 0.131 Uiso 1 1 calc R . .
C41 C -0.1856(16) 0.9543(7) 0.4155(6) 0.104(3) Uani 1 1 d U . .
H41A H -0.2688 0.9635 0.3893 0.125 Uiso 1 1 calc R . .
H41B H -0.2075 0.9762 0.4572 0.125 Uiso 1 1 calc R . .
C39 C -0.0302(15) 0.8398(8) 0.4098(6) 0.105(3) Uani 1 1 d U . .
H39A H -0.0354 0.7916 0.4191 0.126 Uiso 1 1 calc R . .
H39B H 0.0259 0.8814 0.4444 0.126 Uiso 1 1 calc R . .
C12 C 0.5159(15) 0.4969(8) 0.4046(7) 0.118(4) Uani 1 1 d U . .
H12A H 0.5413 0.5527 0.4128 0.141 Uiso 1 1 calc R . .
H12B H 0.4501 0.4941 0.4336 0.141 Uiso 1 1 calc R . .
C1 C 0.0722(12) 0.3888(5) 0.1402(4) 0.073(3) Uani 1 1 d U . .
H1A H 0.0066 0.3519 0.1066 0.109 Uiso 1 1 calc R . .
H1B H 0.1646 0.3983 0.1264 0.109 Uiso 1 1 calc R . .
H1C H 0.0252 0.4380 0.1558 0.109 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
Co1 N2 2.052(5) . ?
Co1 N3 2.175(6) . ?
Co1 N1 2.197(5) . ?
Co1 Cl2 2.2562(19) . ?
Co1 Cl1 2.314(2) . ?
N1 C2 1.280(8) . ?
N1 C13 1.438(8) . ?
C13 C14 1.389(9) . ?
C13 C18 1.408(9) . ?
N2 C3 1.327(8) . ?
N2 C7 1.365(9) . ?
N3 C8 1.301(10) . ?
N3 C33 1.449(9) . ?
C4 C3 1.384(9) . ?
C4 C5 1.389(11) . ?
C4 H4 0.9500 . ?
C14 C15 1.395(9) . ?
C14 C22 1.513(10) . ?
C2 C1 1.398(9) . ?
C2 C3 1.489(9) . ?
C33 C28 1.389(11) . ?
C33 C32 1.402(11) . ?
C18 C17 1.396(9) . ?
C18 C19 1.528(9) . ?
C15 C16 1.376(11) . ?
C15 H15 0.9500 . ?
C17 C16 1.384(10) . ?
C17 H17 0.9500 . ?
C22 C24 1.524(10) . ?
C22 C23 1.538(10) . ?
C22 H22 1.0000 . ?
C16 H16 0.9500 . ?
C32 C31 1.376(10) . ?
C32 C34 1.516(11) . ?
C5 C6 1.395(12) . ?
C5 H5 0.9500 . ?
C19 C20 1.493(13) . ?
C19 C21 1.543(12) . ?
C19 H19 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C30 1.362(13) . ?
C31 H31 0.9500 . ?
C30 C29 1.340(14) . ?
C30 H30 0.9500 . ?
C34 C36 1.514(13) . ?
C34 C37 1.521(14) . ?
C34 H34 1.0000 . ?
C6 C7 1.395(11) . ?
C6 C12 1.649(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C7 C8 1.481(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C8 C9 1.479(13) . ?
C28 C29 1.431(12) . ?
C28 C26 1.493(14) . ?
C26 C25 1.486(17) . ?
C26 C27 1.552(15) . ?
C26 H26 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C29 H29 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Co2 N5 2.064(5) . ?
Co2 N6 2.176(6) . ?
Co2 N4 2.205(5) . ?
Co2 Cl4 2.256(2) . ?
Co2 Cl3 2.314(2) . ?
N4 C48 1.281(8) . ?
N4 C50 1.442(9) . ?
N5 C47 1.330(8) . ?
N5 C44 1.348(9) . ?
N6 C38 1.282(11) . ?
N6 C62 1.446(9) . ?
C47 C46 1.389(9) . ?
C47 C48 1.492(10) . ?
C48 C49 1.476(9) . ?
C62 C70 1.377(13) . ?
C62 C63 1.382(11) . ?
C46 C45 1.352(11) . ?
C46 H46 0.9500 . ?
C50 C58 1.394(11) . ?
C50 C51 1.420(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C64 C63 1.506(12) . ?
C64 C66 1.512(14) . ?
C64 C74 1.568(15) . ?
C64 H64 1.0000 . ?
C52 C51 1.475(12) . ?
C52 C54 1.509(14) . ?
C52 C53 1.549(17) . ?
C52 H52 1.0000 . ?
C63 C67 1.373(11) . ?
C51 C55 1.414(11) . ?
C45 C43 1.418(13) . ?
C45 H45 0.9500 . ?
C58 C57 1.383(12) . ?
C58 C59 1.526(13) . ?
C43 C44 1.390(12) . ?
C43 C42 1.725(16) . ?
C59 C61 1.518(14) . ?
C59 C60 1.523(19) . ?
C59 H59 1.0000 . ?
C44 C38 1.478(12) . ?
C55 C56 1.361(14) . ?
C55 H55 0.9500 . ?
C38 C39 1.513(14) . ?
C69 C68 1.391(15) . ?
C69 C70 1.439(14) . ?
C69 H69 0.9500 . ?
C67 C68 1.355(13) . ?
C67 H67 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C68 H68 0.9500 . ?
C70 C71 1.501(16) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C71 C73 1.55(2) . ?
C71 C72 1.588(18) . ?
C71 H71 1.0000 . ?
C57 C56 1.358(14) . ?
C57 H57 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C56 H56 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C11 C12 1.338(18) . ?
C11 C10 1.518(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C9 C10 1.334(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C42 C41 1.357(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C40 C39 1.392(17) . ?
C40 C41 1.610(17) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N3 74.6(2) . . ?
N2 Co1 N1 74.0(2) . . ?
N3 Co1 N1 141.7(2) . . ?
N2 Co1 Cl2 154.59(17) . . ?
N3 Co1 Cl2 101.31(16) . . ?
N1 Co1 Cl2 97.62(14) . . ?
N2 Co1 Cl1 90.88(17) . . ?
N3 Co1 Cl1 102.88(16) . . ?
N1 Co1 Cl1 99.11(14) . . ?
Cl2 Co1 Cl1 114.33(8) . . ?
C2 N1 C13 119.2(5) . . ?
C2 N1 Co1 114.1(4) . . ?
C13 N1 Co1 126.5(4) . . ?
C14 C13 C18 122.2(6) . . ?
C14 C13 N1 120.1(6) . . ?
C18 C13 N1 117.6(5) . . ?
C3 N2 C7 121.4(6) . . ?
C3 N2 Co1 118.7(4) . . ?
C7 N2 Co1 117.7(5) . . ?
C8 N3 C33 120.3(6) . . ?
C8 N3 Co1 115.7(5) . . ?
C33 N3 Co1 123.9(4) . . ?
C3 C4 C5 117.4(7) . . ?
C3 C4 H4 121.3 . . ?
C5 C4 H4 121.3 . . ?
C13 C14 C15 117.0(6) . . ?
C13 C14 C22 122.5(6) . . ?
C15 C14 C22 120.5(6) . . ?
N1 C2 C1 125.3(7) . . ?
N1 C2 C3 116.0(5) . . ?
C1 C2 C3 118.5(6) . . ?
N2 C3 C4 121.6(6) . . ?
N2 C3 C2 112.5(5) . . ?
C4 C3 C2 125.9(6) . . ?
C28 C33 C32 121.9(7) . . ?
C28 C33 N3 118.4(7) . . ?
C32 C33 N3 119.4(7) . . ?
C17 C18 C13 117.9(6) . . ?
C17 C18 C19 120.7(6) . . ?
C13 C18 C19 121.4(6) . . ?
C16 C15 C14 122.6(7) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C16 C17 C18 121.0(7) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C14 C22 C24 112.8(6) . . ?
C14 C22 C23 109.2(6) . . ?
C24 C22 C23 110.2(7) . . ?
C14 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C23 C22 H22 108.2 . . ?
C15 C16 C17 119.2(7) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C31 C32 C33 118.6(7) . . ?
C31 C32 C34 119.9(8) . . ?
C33 C32 C34 121.5(7) . . ?
C4 C5 C6 122.2(8) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C20 C19 C18 111.5(7) . . ?
C20 C19 C21 110.8(7) . . ?
C18 C19 C21 111.6(7) . . ?
C20 C19 H19 107.6 . . ?
C18 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 C31 C32 121.2(8) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C29 C30 C31 120.3(9) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C36 C34 C32 112.2(8) . . ?
C36 C34 C37 112.4(9) . . ?
C32 C34 C37 109.1(8) . . ?
C36 C34 H34 107.6 . . ?
C32 C34 H34 107.6 . . ?
C37 C34 H34 107.6 . . ?
C5 C6 C7 116.7(8) . . ?
C5 C6 C12 124.6(9) . . ?
C7 C6 C12 116.7(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C7 C6 120.7(7) . . ?
N2 C7 C8 112.2(6) . . ?
C6 C7 C8 126.8(7) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C8 C9 122.3(8) . . ?
N3 C8 C7 115.3(7) . . ?
C9 C8 C7 122.2(8) . . ?
C33 C28 C29 115.7(8) . . ?
C33 C28 C26 124.0(8) . . ?
C29 C28 C26 120.3(9) . . ?
C25 C26 C28 111.4(10) . . ?
C25 C26 C27 113.6(11) . . ?
C28 C26 C27 111.3(9) . . ?
C25 C26 H26 106.7 . . ?
C28 C26 H26 106.7 . . ?
C27 C26 H26 106.7 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C29 C28 122.4(9) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 Co2 N6 74.4(2) . . ?
N5 Co2 N4 74.2(2) . . ?
N6 Co2 N4 142.0(2) . . ?
N5 Co2 Cl4 155.21(17) . . ?
N6 Co2 Cl4 101.19(16) . . ?
N4 Co2 Cl4 98.49(15) . . ?
N5 Co2 Cl3 90.69(17) . . ?
N6 Co2 Cl3 100.79(17) . . ?
N4 Co2 Cl3 100.32(16) . . ?
Cl4 Co2 Cl3 114.04(9) . . ?
C48 N4 C50 117.1(5) . . ?
C48 N4 Co2 114.2(5) . . ?
C50 N4 Co2 128.6(4) . . ?
C47 N5 C44 122.4(6) . . ?
C47 N5 Co2 117.9(4) . . ?
C44 N5 Co2 117.5(5) . . ?
C38 N6 C62 120.6(6) . . ?
C38 N6 Co2 115.5(5) . . ?
C62 N6 Co2 123.9(4) . . ?
N5 C47 C46 121.5(6) . . ?
N5 C47 C48 113.3(5) . . ?
C46 C47 C48 125.2(6) . . ?
N4 C48 C49 124.7(6) . . ?
N4 C48 C47 115.8(6) . . ?
C49 C48 C47 119.4(6) . . ?
C70 C62 C63 120.9(8) . . ?
C70 C62 N6 118.4(8) . . ?
C63 C62 N6 120.5(7) . . ?
C45 C46 C47 117.4(7) . . ?
C45 C46 H46 121.3 . . ?
C47 C46 H46 121.3 . . ?
C58 C50 C51 122.8(7) . . ?
C58 C50 N4 119.4(6) . . ?
C51 C50 N4 117.8(6) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C63 C64 C66 115.7(9) . . ?
C63 C64 C74 109.4(8) . . ?
C66 C64 C74 107.1(10) . . ?
C63 C64 H64 108.1 . . ?
C66 C64 H64 108.1 . . ?
C74 C64 H64 108.1 . . ?
C51 C52 C54 114.0(8) . . ?
C51 C52 C53 108.6(10) . . ?
C54 C52 C53 108.8(10) . . ?
C51 C52 H52 108.5 . . ?
C54 C52 H52 108.5 . . ?
C53 C52 H52 108.5 . . ?
C67 C63 C62 120.9(8) . . ?
C67 C63 C64 118.0(7) . . ?
C62 C63 C64 121.1(7) . . ?
C55 C51 C50 116.0(8) . . ?
C55 C51 C52 121.2(7) . . ?
C50 C51 C52 122.9(7) . . ?
C46 C45 C43 121.8(8) . . ?
C46 C45 H45 119.1 . . ?
C43 C45 H45 119.1 . . ?
C57 C58 C50 117.0(8) . . ?
C57 C58 C59 121.7(8) . . ?
C50 C58 C59 121.2(7) . . ?
C44 C43 C45 117.7(8) . . ?
C44 C43 C42 114.4(9) . . ?
C45 C43 C42 125.7(9) . . ?
C61 C59 C60 108.5(11) . . ?
C61 C59 C58 110.5(10) . . ?
C60 C59 C58 111.4(9) . . ?
C61 C59 H59 108.8 . . ?
C60 C59 H59 108.8 . . ?
C58 C59 H59 108.8 . . ?
N5 C44 C43 119.1(8) . . ?
N5 C44 C38 112.6(7) . . ?
C43 C44 C38 128.3(8) . . ?
C56 C55 C51 120.7(8) . . ?
C56 C55 H55 119.6 . . ?
C51 C55 H55 119.6 . . ?
N6 C38 C44 115.9(7) . . ?
N6 C38 C39 120.8(9) . . ?
C44 C38 C39 122.6(8) . . ?
C68 C69 C70 119.3(10) . . ?
C68 C69 H69 120.3 . . ?
C70 C69 H69 120.3 . . ?
C68 C67 C63 120.1(9) . . ?
C68 C67 H67 120.0 . . ?
C63 C67 H67 120.0 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C67 C68 C69 121.0(9) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C62 C70 C69 117.8(10) . . ?
C62 C70 C71 123.8(10) . . ?
C69 C70 C71 118.4(10) . . ?
C64 C74 H74A 109.5 . . ?
C64 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C64 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C70 C71 C73 110.2(12) . . ?
C70 C71 C72 110.2(10) . . ?
C73 C71 C72 115.2(13) . . ?
C70 C71 H71 106.9 . . ?
C73 C71 H71 106.9 . . ?
C72 C71 H71 106.9 . . ?
C56 C57 C58 121.8(10) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C56 C55 121.4(9) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C12 C11 C10 113.1(13) . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C10 C9 C8 116.6(12) . . ?
C10 C9 H9A 108.2 . . ?
C8 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
C8 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 C11 123.0(13) . . ?
C9 C10 H10A 106.6 . . ?
C11 C10 H10A 106.6 . . ?
C9 C10 H10B 106.6 . . ?
C11 C10 H10B 106.6 . . ?
H10A C10 H10B 106.5 . . ?
C41 C42 C43 109.5(11) . . ?
C41 C42 H42A 109.8 . . ?
C43 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
C43 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C39 C40 C41 115.3(12) . . ?
C39 C40 H40A 108.4 . . ?
C41 C40 H40A 108.4 . . ?
C39 C40 H40B 108.4 . . ?
C41 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 C40 112.0(11) . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C40 C39 C38 106.1(12) . . ?
C40 C39 H39A 110.5 . . ?
C38 C39 H39A 110.5 . . ?
C40 C39 H39B 110.5 . . ?
C38 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C11 C12 C6 114.9(13) . . ?
C11 C12 H12A 108.5 . . ?
C6 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C6 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Co1 N1 C2 -17.0(4) . . . . ?
N3 Co1 N1 C2 -53.2(6) . . . . ?
Cl2 Co1 N1 C2 -172.4(4) . . . . ?
Cl1 Co1 N1 C2 71.3(4) . . . . ?
N2 Co1 N1 C13 169.3(5) . . . . ?
N3 Co1 N1 C13 133.1(5) . . . . ?
Cl2 Co1 N1 C13 13.9(5) . . . . ?
Cl1 Co1 N1 C13 -102.4(5) . . . . ?
C2 N1 C13 C14 -86.1(7) . . . . ?
Co1 N1 C13 C14 87.3(6) . . . . ?
C2 N1 C13 C18 95.4(7) . . . . ?
Co1 N1 C13 C18 -91.2(6) . . . . ?
N3 Co1 N2 C3 177.0(5) . . . . ?
N1 Co1 N2 C3 19.3(5) . . . . ?
Cl2 Co1 N2 C3 93.0(6) . . . . ?
Cl1 Co1 N2 C3 -79.9(5) . . . . ?
N3 Co1 N2 C7 -19.4(6) . . . . ?
N1 Co1 N2 C7 -177.1(6) . . . . ?
Cl2 Co1 N2 C7 -103.4(6) . . . . ?
Cl1 Co1 N2 C7 83.7(6) . . . . ?
N2 Co1 N3 C8 12.7(6) . . . . ?
N1 Co1 N3 C8 48.8(8) . . . . ?
Cl2 Co1 N3 C8 166.9(6) . . . . ?
Cl1 Co1 N3 C8 -74.7(7) . . . . ?
N2 Co1 N3 C33 -168.5(6) . . . . ?
N1 Co1 N3 C33 -132.4(5) . . . . ?
Cl2 Co1 N3 C33 -14.3(6) . . . . ?
Cl1 Co1 N3 C33 104.2(5) . . . . ?
C18 C13 C14 C15 -4.8(9) . . . . ?
N1 C13 C14 C15 176.7(6) . . . . ?
C18 C13 C14 C22 174.9(6) . . . . ?
N1 C13 C14 C22 -3.6(9) . . . . ?
C13 N1 C2 C1 3.2(10) . . . . ?
Co1 N1 C2 C1 -171.0(7) . . . . ?
C13 N1 C2 C3 -172.9(5) . . . . ?
Co1 N1 C2 C3 12.9(7) . . . . ?
C7 N2 C3 C4 -0.4(11) . . . . ?
Co1 N2 C3 C4 162.5(5) . . . . ?
C7 N2 C3 C2 178.3(7) . . . . ?
Co1 N2 C3 C2 -18.8(7) . . . . ?
C5 C4 C3 N2 -0.6(11) . . . . ?
C5 C4 C3 C2 -179.1(7) . . . . ?
N1 C2 C3 N2 2.7(8) . . . . ?
C1 C2 C3 N2 -173.7(7) . . . . ?
N1 C2 C3 C4 -178.7(6) . . . . ?
C1 C2 C3 C4 4.9(11) . . . . ?
C8 N3 C33 C28 99.5(10) . . . . ?
Co1 N3 C33 C28 -79.3(8) . . . . ?
C8 N3 C33 C32 -85.9(10) . . . . ?
Co1 N3 C33 C32 95.3(7) . . . . ?
C14 C13 C18 C17 3.9(10) . . . . ?
N1 C13 C18 C17 -177.6(6) . . . . ?
C14 C13 C18 C19 -176.7(6) . . . . ?
N1 C13 C18 C19 1.8(10) . . . . ?
C13 C14 C15 C16 2.1(10) . . . . ?
C22 C14 C15 C16 -177.6(7) . . . . ?
C13 C18 C17 C16 -0.2(11) . . . . ?
C19 C18 C17 C16 -179.6(7) . . . . ?
C13 C14 C22 C24 127.5(7) . . . . ?
C15 C14 C22 C24 -52.8(9) . . . . ?
C13 C14 C22 C23 -109.6(7) . . . . ?
C15 C14 C22 C23 70.1(8) . . . . ?
C14 C15 C16 C17 1.4(11) . . . . ?
C18 C17 C16 C15 -2.3(12) . . . . ?
C28 C33 C32 C31 0.5(11) . . . . ?
N3 C33 C32 C31 -174.0(7) . . . . ?
C28 C33 C32 C34 -177.8(7) . . . . ?
N3 C33 C32 C34 7.7(11) . . . . ?
C3 C4 C5 C6 1.4(14) . . . . ?
C17 C18 C19 C20 78.7(9) . . . . ?
C13 C18 C19 C20 -100.7(8) . . . . ?
C17 C18 C19 C21 -45.9(10) . . . . ?
C13 C18 C19 C21 134.8(8) . . . . ?
C33 C32 C31 C30 -0.7(12) . . . . ?
C34 C32 C31 C30 177.6(8) . . . . ?
C32 C31 C30 C29 0.9(14) . . . . ?
C31 C32 C34 C36 -50.7(12) . . . . ?
C33 C32 C34 C36 127.6(9) . . . . ?
C31 C32 C34 C37 74.6(10) . . . . ?
C33 C32 C34 C37 -107.2(9) . . . . ?
C4 C5 C6 C7 -1.1(16) . . . . ?
C4 C5 C6 C12 -164.7(11) . . . . ?
C3 N2 C7 C6 0.6(13) . . . . ?
Co1 N2 C7 C6 -162.5(8) . . . . ?
C3 N2 C7 C8 -173.9(7) . . . . ?
Co1 N2 C7 C8 23.0(10) . . . . ?
C5 C6 C7 N2 0.1(16) . . . . ?
C12 C6 C7 N2 165.0(9) . . . . ?
C5 C6 C7 C8 173.8(10) . . . . ?
C12 C6 C7 C8 -21.3(17) . . . . ?
C33 N3 C8 C9 -8.6(15) . . . . ?
Co1 N3 C8 C9 170.3(9) . . . . ?
C33 N3 C8 C7 176.4(8) . . . . ?
Co1 N3 C8 C7 -4.7(11) . . . . ?
N2 C7 C8 N3 -11.1(13) . . . . ?
C6 C7 C8 N3 174.8(10) . . . . ?
N2 C7 C8 C9 173.9(11) . . . . ?
C6 C7 C8 C9 -0.2(18) . . . . ?
C32 C33 C28 C29 -0.4(12) . . . . ?
N3 C33 C28 C29 174.1(7) . . . . ?
C32 C33 C28 C26 179.9(8) . . . . ?
N3 C33 C28 C26 -5.6(12) . . . . ?
C33 C28 C26 C25 117.1(11) . . . . ?
C29 C28 C26 C25 -62.6(13) . . . . ?
C33 C28 C26 C27 -115.0(12) . . . . ?
C29 C28 C26 C27 65.3(14) . . . . ?
C31 C30 C29 C28 -0.8(16) . . . . ?
C33 C28 C29 C30 0.6(14) . . . . ?
C26 C28 C29 C30 -179.7(10) . . . . ?
N5 Co2 N4 C48 16.6(5) . . . . ?
N6 Co2 N4 C48 51.6(6) . . . . ?
Cl4 Co2 N4 C48 172.3(5) . . . . ?
Cl3 Co2 N4 C48 -71.2(5) . . . . ?
N5 Co2 N4 C50 -167.4(6) . . . . ?
N6 Co2 N4 C50 -132.3(5) . . . . ?
Cl4 Co2 N4 C50 -11.6(6) . . . . ?
Cl3 Co2 N4 C50 104.8(5) . . . . ?
N6 Co2 N5 C47 -178.0(5) . . . . ?
N4 Co2 N5 C47 -19.5(5) . . . . ?
Cl4 Co2 N5 C47 -95.2(6) . . . . ?
Cl3 Co2 N5 C47 81.0(5) . . . . ?
N6 Co2 N5 C44 18.6(5) . . . . ?
N4 Co2 N5 C44 177.1(6) . . . . ?
Cl4 Co2 N5 C44 101.4(6) . . . . ?
Cl3 Co2 N5 C44 -82.4(5) . . . . ?
N5 Co2 N6 C38 -13.3(6) . . . . ?
N4 Co2 N6 C38 -48.3(8) . . . . ?
Cl4 Co2 N6 C38 -168.2(6) . . . . ?
Cl3 Co2 N6 C38 74.4(7) . . . . ?
N5 Co2 N6 C62 167.9(6) . . . . ?
N4 Co2 N6 C62 132.9(6) . . . . ?
Cl4 Co2 N6 C62 13.0(6) . . . . ?
Cl3 Co2 N6 C62 -104.4(6) . . . . ?
C44 N5 C47 C46 0.6(11) . . . . ?
Co2 N5 C47 C46 -162.0(5) . . . . ?
C44 N5 C47 C48 -177.7(7) . . . . ?
Co2 N5 C47 C48 19.7(7) . . . . ?
C50 N4 C48 C49 -6.6(10) . . . . ?
Co2 N4 C48 C49 169.9(6) . . . . ?
C50 N4 C48 C47 171.7(6) . . . . ?
Co2 N4 C48 C47 -11.8(8) . . . . ?
N5 C47 C48 N4 -4.2(9) . . . . ?
C46 C47 C48 N4 177.6(6) . . . . ?
N5 C47 C48 C49 174.2(6) . . . . ?
C46 C47 C48 C49 -4.0(11) . . . . ?
C38 N6 C62 C70 -97.8(10) . . . . ?
Co2 N6 C62 C70 80.9(9) . . . . ?
C38 N6 C62 C63 86.0(10) . . . . ?
Co2 N6 C62 C63 -95.3(8) . . . . ?
N5 C47 C46 C45 1.5(11) . . . . ?
C48 C47 C46 C45 179.6(7) . . . . ?
C48 N4 C50 C58 -82.1(9) . . . . ?
Co2 N4 C50 C58 102.0(7) . . . . ?
C48 N4 C50 C51 97.0(7) . . . . ?
Co2 N4 C50 C51 -79.0(7) . . . . ?
C70 C62 C63 C67 -1.9(12) . . . . ?
N6 C62 C63 C67 174.2(7) . . . . ?
C70 C62 C63 C64 178.1(8) . . . . ?
N6 C62 C63 C64 -5.8(11) . . . . ?
C66 C64 C63 C67 53.8(12) . . . . ?
C74 C64 C63 C67 -67.2(10) . . . . ?
C66 C64 C63 C62 -126.2(10) . . . . ?
C74 C64 C63 C62 112.7(9) . . . . ?
C58 C50 C51 C55 4.4(11) . . . . ?
N4 C50 C51 C55 -174.6(6) . . . . ?
C58 C50 C51 C52 -175.0(8) . . . . ?
N4 C50 C51 C52 6.0(10) . . . . ?
C54 C52 C51 C55 -51.8(12) . . . . ?
C53 C52 C51 C55 69.5(11) . . . . ?
C54 C52 C51 C50 127.5(9) . . . . ?
C53 C52 C51 C50 -111.1(10) . . . . ?
C47 C46 C45 C43 -1.2(13) . . . . ?
C51 C50 C58 C57 -4.1(12) . . . . ?
N4 C50 C58 C57 174.8(7) . . . . ?
C51 C50 C58 C59 172.2(8) . . . . ?
N4 C50 C58 C59 -8.8(12) . . . . ?
C46 C45 C43 C44 -1.1(16) . . . . ?
C46 C45 C43 C42 161.0(10) . . . . ?
C57 C58 C59 C61 -51.0(13) . . . . ?
C50 C58 C59 C61 132.8(10) . . . . ?
C57 C58 C59 C60 69.7(13) . . . . ?
C50 C58 C59 C60 -106.5(11) . . . . ?
C47 N5 C44 C43 -3.0(13) . . . . ?
Co2 N5 C44 C43 159.6(8) . . . . ?
C47 N5 C44 C38 176.4(7) . . . . ?
Co2 N5 C44 C38 -21.0(10) . . . . ?
C45 C43 C44 N5 3.2(15) . . . . ?
C42 C43 C44 N5 -160.9(8) . . . . ?
C45 C43 C44 C38 -176.1(10) . . . . ?
C42 C43 C44 C38 19.9(16) . . . . ?
C50 C51 C55 C56 0.0(12) . . . . ?
C52 C51 C55 C56 179.4(9) . . . . ?
C62 N6 C38 C44 -174.5(8) . . . . ?
Co2 N6 C38 C44 6.6(11) . . . . ?
C62 N6 C38 C39 14.8(14) . . . . ?
Co2 N6 C38 C39 -164.0(8) . . . . ?
N5 C44 C38 N6 8.8(13) . . . . ?
C43 C44 C38 N6 -172.0(10) . . . . ?
N5 C44 C38 C39 179.2(10) . . . . ?
C43 C44 C38 C39 -1.5(18) . . . . ?
C62 C63 C67 C68 1.5(13) . . . . ?
C64 C63 C67 C68 -178.6(8) . . . . ?
C63 C67 C68 C69 -0.4(15) . . . . ?
C70 C69 C68 C67 -0.2(17) . . . . ?
C63 C62 C70 C69 1.3(14) . . . . ?
N6 C62 C70 C69 -174.9(8) . . . . ?
C63 C62 C70 C71 179.8(10) . . . . ?
N6 C62 C70 C71 3.6(14) . . . . ?
C68 C69 C70 C62 -0.3(16) . . . . ?
C68 C69 C70 C71 -178.8(11) . . . . ?
C62 C70 C71 C73 -116.3(13) . . . . ?
C69 C70 C71 C73 62.2(14) . . . . ?
C62 C70 C71 C72 115.5(13) . . . . ?
C69 C70 C71 C72 -66.0(16) . . . . ?
C50 C58 C57 C56 -0.7(15) . . . . ?
C59 C58 C57 C56 -177.0(10) . . . . ?
C58 C57 C56 C55 5.1(17) . . . . ?
C51 C55 C56 C57 -4.7(15) . . . . ?
N3 C8 C9 C10 146.6(12) . . . . ?
C7 C8 C9 C10 -38.8(18) . . . . ?
C8 C9 C10 C11 77.9(19) . . . . ?
C12 C11 C10 C9 -26(2) . . . . ?
C44 C43 C42 C41 -78.7(14) . . . . ?
C45 C43 C42 C41 118.7(13) . . . . ?
C43 C42 C41 C40 59.2(15) . . . . ?
C39 C40 C41 C42 31.9(18) . . . . ?
C41 C40 C39 C38 -91.4(14) . . . . ?
N6 C38 C39 C40 -140.9(11) . . . . ?
C44 C38 C39 C40 49.1(15) . . . . ?
C10 C11 C12 C6 -56.8(19) . . . . ?
C5 C6 C12 C11 -120.9(15) . . . . ?
C7 C6 C12 C11 75.6(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.883
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.135


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.035 0.500 0.000 306.8 28.2
2 0.000 0.500 0.500 71.4 -2.6
3 0.500 0.000 1.000 268.3 27.4
4 0.500 1.000 0.500 67.0 -8.5
5 0.284 0.542 0.713 8.4 -0.6
6 0.333 0.021 0.692 7.0 -0.3
7 0.667 0.979 0.308 7.0 -0.2
8 0.716 0.458 0.286 8.4 -0.7
_platon_squeeze_details          
; ?
;
####################################################################### 
# 
# 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_Co4
_database_code_depnum_ccdc_archive 'CCDC 1426068'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H70 Cl4 Co2 N6'
_chemical_formula_sum            'C60 H70 Cl4 Co2 N6'
_chemical_formula_weight         1134.88

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   29.946(6)
_cell_length_b                   8.5447(17)
_cell_length_c                   26.208(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.92(3)
_cell_angle_gamma                90.00
_cell_volume                     6305(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.45
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2376
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.77175

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            19076
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5535
_reflns_number_gt                4712
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0637P)²+36.2887P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5535
_refine_ls_number_parameters     332
_refine_ls_number_restraints     432
_refine_ls_R_factor_ref          0.0711
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1748
_refine_ls_wR_factor_gt          0.1689
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.103
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.14420(2) 0.62570(7) 0.13758(2) 0.02725(19) Uani 1 1 d U . .
Cl2 Cl 0.08907(4) 0.43415(13) 0.11081(4) 0.0335(3) Uani 1 1 d U . .
Cl1 Cl 0.22354(4) 0.56660(14) 0.16103(5) 0.0355(3) Uani 1 1 d U . .
N2 N 0.14637(12) 0.8619(4) 0.14827(14) 0.0278(8) Uani 1 1 d U . .
N1 N 0.14218(12) 0.6578(4) 0.22099(14) 0.0286(8) Uani 1 1 d U . .
N3 N 0.13333(12) 0.7213(4) 0.05601(14) 0.0276(8) Uani 1 1 d U . .
C7 C 0.14928(15) 0.9540(5) 0.10784(17) 0.0272(9) Uani 1 1 d U . .
C4 C 0.16615(15) 1.0736(5) 0.20992(18) 0.0313(10) Uani 1 1 d U . .
H4 H 0.1702 1.1152 0.2448 0.038 Uiso 1 1 calc R . .
C22 C 0.13428(16) 0.5378(5) 0.25553(17) 0.0299(9) Uani 1 1 d U . .
C13 C 0.11791(15) 0.6296(5) 0.00728(16) 0.0258(9) Uani 1 1 d U . .
C19 C 0.05664(16) 0.4949(5) -0.06134(18) 0.0319(10) Uani 1 1 d U . .
H19 H 0.0239 0.4733 -0.0791 0.038 Uiso 1 1 calc R . .
C17 C 0.08916(16) 0.4188(5) -0.07906(17) 0.0316(10) Uani 1 1 d U . .
C6 C 0.16348(16) 1.1105(5) 0.11697(18) 0.0291(9) Uani 1 1 d U . .
C8 C 0.13577(14) 0.8718(5) 0.05469(17) 0.0270(9) Uani 1 1 d U . .
C25 C 0.08053(17) 0.3815(6) 0.28352(19) 0.0351(10) Uani 1 1 d U . .
H25 H 0.0489 0.3542 0.2801 0.042 Uiso 1 1 calc R . .
C12 C 0.17543(18) 1.2123(5) 0.07646(19) 0.0358(10) Uani 1 1 d U . .
H12A H 0.1963 1.2985 0.0962 0.043 Uiso 1 1 calc R . .
H12B H 0.1458 1.2597 0.0518 0.043 Uiso 1 1 calc R . .
C3 C 0.15481(15) 0.9165(5) 0.19824(17) 0.0273(9) Uani 1 1 d U . .
C23 C 0.08790(16) 0.4992(6) 0.25036(18) 0.0324(10) Uani 1 1 d U . .
C9 C 0.12313(17) 0.9684(5) 0.00367(18) 0.0342(10) Uani 1 1 d U . .
H9A H 0.1014 1.0535 0.0059 0.041 Uiso 1 1 calc R . .
H9B H 0.1058 0.9015 -0.0277 0.041 Uiso 1 1 calc R . .
C11 C 0.19982(18) 1.1269(6) 0.04258(19) 0.0377(11) Uani 1 1 d U . .
H11A H 0.2225 1.0505 0.0660 0.045 Uiso 1 1 calc R . .
H11B H 0.2184 1.2036 0.0297 0.045 Uiso 1 1 calc R . .
C21 C 0.03287(16) 0.6835(6) -0.00099(18) 0.0325(10) Uani 1 1 d U . .
H21A H 0.0392 0.6628 0.0376 0.049 Uiso 1 1 calc R . .
H21B H 0.0011 0.6449 -0.0222 0.049 Uiso 1 1 calc R . .
H21C H 0.0345 0.7964 -0.0067 0.049 Uiso 1 1 calc R . .
C30 C 0.22310(17) 0.5013(7) 0.2993(2) 0.0455(13) Uani 1 1 d U . .
H30A H 0.2277 0.4934 0.2641 0.068 Uiso 1 1 calc R . .
H30B H 0.2449 0.4295 0.3252 0.068 Uiso 1 1 calc R . .
H30C H 0.2295 0.6088 0.3129 0.068 Uiso 1 1 calc R . .
C20 C 0.06930(15) 0.6014(5) -0.01890(17) 0.0281(9) Uani 1 1 d U . .
C14 C 0.15223(16) 0.5582(5) -0.01078(18) 0.0295(9) Uani 1 1 d U . .
C29 C 0.17257(16) 0.4587(6) 0.29268(18) 0.0341(10) Uani 1 1 d U . .
C16 C 0.13696(16) 0.4547(5) -0.05382(18) 0.0321(10) Uani 1 1 d U . .
H16 H 0.1598 0.4066 -0.0665 0.039 Uiso 1 1 calc R . .
C15 C 0.20465(16) 0.5942(6) 0.0158(2) 0.0373(11) Uani 1 1 d U . .
H15A H 0.2104 0.7045 0.0100 0.056 Uiso 1 1 calc R . .
H15B H 0.2231 0.5280 -0.0002 0.056 Uiso 1 1 calc R . .
H15C H 0.2143 0.5732 0.0549 0.056 Uiso 1 1 calc R . .
C2 C 0.14986(15) 0.7994(5) 0.23767(17) 0.0293(9) Uani 1 1 d U . .
C5 C 0.17133(15) 1.1668(5) 0.16943(18) 0.0315(10) Uani 1 1 d U . .
H5 H 0.1805 1.2729 0.1774 0.038 Uiso 1 1 calc R . .
C10 C 0.16598(17) 1.0404(5) -0.00660(18) 0.0352(10) Uani 1 1 d U . .
H10A H 0.1545 1.1145 -0.0374 0.042 Uiso 1 1 calc R . .
H10B H 0.1838 0.9563 -0.0173 0.042 Uiso 1 1 calc R . .
C24 C 0.04599(17) 0.5856(6) 0.2116(2) 0.0401(11) Uani 1 1 d U . .
H24A H 0.0427 0.6875 0.2271 0.060 Uiso 1 1 calc R . .
H24B H 0.0170 0.5241 0.2056 0.060 Uiso 1 1 calc R . .
H24C H 0.0511 0.6012 0.1769 0.060 Uiso 1 1 calc R . .
C28 C 0.16350(17) 0.3437(6) 0.32466(18) 0.0369(11) Uani 1 1 d U . .
H28 H 0.1895 0.2903 0.3500 0.044 Uiso 1 1 calc R . .
C1 C 0.15432(19) 0.8562(6) 0.29391(19) 0.0392(11) Uani 1 1 d U . .
H1A H 0.1293 0.9332 0.2912 0.059 Uiso 1 1 calc R . .
H1B H 0.1855 0.9050 0.3109 0.059 Uiso 1 1 calc R . .
H1C H 0.1510 0.7674 0.3160 0.059 Uiso 1 1 calc R . .
C26 C 0.11756(17) 0.3031(6) 0.32116(18) 0.0356(10) Uani 1 1 d U . .
C18 C 0.07343(19) 0.2989(6) -0.12482(19) 0.0410(11) Uani 1 1 d U . .
H18A H 0.0411 0.2637 -0.1296 0.061 Uiso 1 1 calc R . .
H18B H 0.0951 0.2091 -0.1157 0.061 Uiso 1 1 calc R . .
H18C H 0.0740 0.3468 -0.1586 0.061 Uiso 1 1 calc R . .
C27 C 0.1080(2) 0.1834(6) 0.3588(2) 0.0443(12) Uani 1 1 d U . .
H27A H 0.1017 0.2372 0.3886 0.066 Uiso 1 1 calc R . .
H27B H 0.1358 0.1154 0.3735 0.066 Uiso 1 1 calc R . .
H27C H 0.0803 0.1201 0.3385 0.066 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
Co1 N2 2.036(4) . ?
Co1 N3 2.207(4) . ?
Co1 N1 2.224(4) . ?
Co1 Cl2 2.2598(13) . ?
Co1 Cl1 2.2985(13) . ?
N2 C3 1.331(5) . ?
N2 C7 1.346(5) . ?
N1 C2 1.280(6) . ?
N1 C22 1.439(6) . ?
N3 C8 1.289(6) . ?
N3 C13 1.434(5) . ?
C7 C6 1.400(6) . ?
C7 C8 1.487(6) . ?
C4 C5 1.377(6) . ?
C4 C3 1.393(6) . ?
C4 H4 0.9500 . ?
C22 C23 1.389(6) . ?
C22 C29 1.400(6) . ?
C13 C20 1.403(6) . ?
C13 C14 1.408(6) . ?
C19 C17 1.377(6) . ?
C19 C20 1.386(6) . ?
C19 H19 0.9500 . ?
C17 C16 1.391(6) . ?
C17 C18 1.525(6) . ?
C6 C5 1.399(6) . ?
C6 C12 1.506(6) . ?
C8 C9 1.506(6) . ?
C25 C26 1.380(7) . ?
C25 C23 1.395(6) . ?
C25 H25 0.9500 . ?
C12 C11 1.515(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C3 C2 1.482(6) . ?
C23 C24 1.511(6) . ?
C9 C10 1.527(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C10 1.531(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C21 C20 1.501(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 C29 1.508(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C14 C16 1.383(6) . ?
C14 C15 1.516(6) . ?
C29 C28 1.377(7) . ?
C16 H16 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C2 C1 1.514(6) . ?
C5 H5 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C28 C26 1.391(7) . ?
C28 H28 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C26 C27 1.514(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N3 75.73(14) . . ?
N2 Co1 N1 75.69(14) . . ?
N3 Co1 N1 149.55(14) . . ?
N2 Co1 Cl2 138.29(11) . . ?
N3 Co1 Cl2 96.68(10) . . ?
N1 Co1 Cl2 97.63(10) . . ?
N2 Co1 Cl1 101.50(10) . . ?
N3 Co1 Cl1 97.94(10) . . ?
N1 Co1 Cl1 97.82(10) . . ?
Cl2 Co1 Cl1 120.21(5) . . ?
C3 N2 C7 121.9(4) . . ?
C3 N2 Co1 118.0(3) . . ?
C7 N2 Co1 118.6(3) . . ?
C2 N1 C22 120.5(4) . . ?
C2 N1 Co1 113.0(3) . . ?
C22 N1 Co1 126.6(3) . . ?
C8 N3 C13 121.7(4) . . ?
C8 N3 Co1 113.8(3) . . ?
C13 N3 Co1 123.8(3) . . ?
N2 C7 C6 121.4(4) . . ?
N2 C7 C8 113.0(4) . . ?
C6 C7 C8 125.5(4) . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C23 C22 C29 120.5(4) . . ?
C23 C22 N1 118.8(4) . . ?
C29 C22 N1 120.7(4) . . ?
C20 C13 C14 121.0(4) . . ?
C20 C13 N3 119.7(4) . . ?
C14 C13 N3 119.1(4) . . ?
C17 C19 C20 123.3(4) . . ?
C17 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C17 C16 117.9(4) . . ?
C19 C17 C18 121.2(4) . . ?
C16 C17 C18 120.9(4) . . ?
C5 C6 C7 115.8(4) . . ?
C5 C6 C12 119.6(4) . . ?
C7 C6 C12 124.2(4) . . ?
N3 C8 C7 116.5(4) . . ?
N3 C8 C9 124.8(4) . . ?
C7 C8 C9 118.6(4) . . ?
C26 C25 C23 122.4(4) . . ?
C26 C25 H25 118.8 . . ?
C23 C25 H25 118.8 . . ?
C6 C12 C11 114.4(4) . . ?
C6 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C6 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N2 C3 C4 120.3(4) . . ?
N2 C3 C2 114.8(4) . . ?
C4 C3 C2 124.9(4) . . ?
C22 C23 C25 118.4(4) . . ?
C22 C23 C24 121.6(4) . . ?
C25 C23 C24 120.0(4) . . ?
C8 C9 C10 113.9(4) . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C12 C11 C10 114.4(4) . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C20 C13 117.4(4) . . ?
C19 C20 C21 121.9(4) . . ?
C13 C20 C21 120.7(4) . . ?
C16 C14 C13 118.4(4) . . ?
C16 C14 C15 120.5(4) . . ?
C13 C14 C15 121.1(4) . . ?
C28 C29 C22 118.9(4) . . ?
C28 C29 C30 120.0(4) . . ?
C22 C29 C30 121.0(4) . . ?
C14 C16 C17 122.0(4) . . ?
C14 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C2 C3 116.7(4) . . ?
N1 C2 C1 125.6(4) . . ?
C3 C2 C1 117.7(4) . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C9 C10 C11 113.6(4) . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C29 C28 C26 122.2(4) . . ?
C29 C28 H28 118.9 . . ?
C26 C28 H28 118.9 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C25 C26 C28 117.5(4) . . ?
C25 C26 C27 120.6(4) . . ?
C28 C26 C27 121.9(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Co1 N2 C3 -177.9(3) . . . . ?
N1 Co1 N2 C3 12.7(3) . . . . ?
Cl2 Co1 N2 C3 98.1(3) . . . . ?
Cl1 Co1 N2 C3 -82.6(3) . . . . ?
N3 Co1 N2 C7 -11.7(3) . . . . ?
N1 Co1 N2 C7 178.9(3) . . . . ?
Cl2 Co1 N2 C7 -95.7(3) . . . . ?
Cl1 Co1 N2 C7 83.7(3) . . . . ?
N2 Co1 N1 C2 -9.0(3) . . . . ?
N3 Co1 N1 C2 -29.7(5) . . . . ?
Cl2 Co1 N1 C2 -147.1(3) . . . . ?
Cl1 Co1 N1 C2 90.9(3) . . . . ?
N2 Co1 N1 C22 172.2(4) . . . . ?
N3 Co1 N1 C22 151.5(3) . . . . ?
Cl2 Co1 N1 C22 34.2(3) . . . . ?
Cl1 Co1 N1 C22 -87.9(3) . . . . ?
N2 Co1 N3 C8 3.1(3) . . . . ?
N1 Co1 N3 C8 23.7(4) . . . . ?
Cl2 Co1 N3 C8 141.3(3) . . . . ?
Cl1 Co1 N3 C8 -96.8(3) . . . . ?
N2 Co1 N3 C13 -167.9(3) . . . . ?
N1 Co1 N3 C13 -147.3(3) . . . . ?
Cl2 Co1 N3 C13 -29.7(3) . . . . ?
Cl1 Co1 N3 C13 92.1(3) . . . . ?
C3 N2 C7 C6 2.9(6) . . . . ?
Co1 N2 C7 C6 -162.7(3) . . . . ?
C3 N2 C7 C8 -176.7(4) . . . . ?
Co1 N2 C7 C8 17.7(5) . . . . ?
C2 N1 C22 C23 95.4(5) . . . . ?
Co1 N1 C22 C23 -85.9(5) . . . . ?
C2 N1 C22 C29 -86.2(5) . . . . ?
Co1 N1 C22 C29 92.5(5) . . . . ?
C8 N3 C13 C20 -86.7(5) . . . . ?
Co1 N3 C13 C20 83.7(4) . . . . ?
C8 N3 C13 C14 98.8(5) . . . . ?
Co1 N3 C13 C14 -90.9(4) . . . . ?
C20 C19 C17 C16 -1.8(7) . . . . ?
C20 C19 C17 C18 178.1(4) . . . . ?
N2 C7 C6 C5 -4.0(6) . . . . ?
C8 C7 C6 C5 175.6(4) . . . . ?
N2 C7 C6 C12 169.3(4) . . . . ?
C8 C7 C6 C12 -11.1(7) . . . . ?
C13 N3 C8 C7 176.2(3) . . . . ?
Co1 N3 C8 C7 4.9(5) . . . . ?
C13 N3 C8 C9 0.2(6) . . . . ?
Co1 N3 C8 C9 -171.1(3) . . . . ?
N2 C7 C8 N3 -14.4(5) . . . . ?
C6 C7 C8 N3 166.0(4) . . . . ?
N2 C7 C8 C9 161.8(4) . . . . ?
C6 C7 C8 C9 -17.8(6) . . . . ?
C5 C6 C12 C11 137.6(4) . . . . ?
C7 C6 C12 C11 -35.5(7) . . . . ?
C7 N2 C3 C4 1.3(6) . . . . ?
Co1 N2 C3 C4 167.0(3) . . . . ?
C7 N2 C3 C2 179.8(4) . . . . ?
Co1 N2 C3 C2 -14.4(5) . . . . ?
C5 C4 C3 N2 -4.1(6) . . . . ?
C5 C4 C3 C2 177.5(4) . . . . ?
C29 C22 C23 C25 0.8(7) . . . . ?
N1 C22 C23 C25 179.2(4) . . . . ?
C29 C22 C23 C24 178.4(4) . . . . ?
N1 C22 C23 C24 -3.2(7) . . . . ?
C26 C25 C23 C22 0.2(7) . . . . ?
C26 C25 C23 C24 -177.4(4) . . . . ?
N3 C8 C9 C10 -108.2(5) . . . . ?
C7 C8 C9 C10 75.9(5) . . . . ?
C6 C12 C11 C10 82.8(5) . . . . ?
C17 C19 C20 C13 -1.0(7) . . . . ?
C17 C19 C20 C21 179.4(4) . . . . ?
C14 C13 C20 C19 3.1(6) . . . . ?
N3 C13 C20 C19 -171.3(4) . . . . ?
C14 C13 C20 C21 -177.2(4) . . . . ?
N3 C13 C20 C21 8.4(6) . . . . ?
C20 C13 C14 C16 -2.4(6) . . . . ?
N3 C13 C14 C16 172.1(4) . . . . ?
C20 C13 C14 C15 177.2(4) . . . . ?
N3 C13 C14 C15 -8.3(6) . . . . ?
C23 C22 C29 C28 -1.1(7) . . . . ?
N1 C22 C29 C28 -179.4(4) . . . . ?
C23 C22 C29 C30 -179.0(5) . . . . ?
N1 C22 C29 C30 2.6(7) . . . . ?
C13 C14 C16 C17 -0.6(6) . . . . ?
C15 C14 C16 C17 179.8(4) . . . . ?
C19 C17 C16 C14 2.6(7) . . . . ?
C18 C17 C16 C14 -177.3(4) . . . . ?
C22 N1 C2 C3 -176.5(4) . . . . ?
Co1 N1 C2 C3 4.6(5) . . . . ?
C22 N1 C2 C1 3.6(7) . . . . ?
Co1 N1 C2 C1 -175.3(4) . . . . ?
N2 C3 C2 N1 5.8(6) . . . . ?
C4 C3 C2 N1 -175.8(4) . . . . ?
N2 C3 C2 C1 -174.3(4) . . . . ?
C4 C3 C2 C1 4.1(6) . . . . ?
C3 C4 C5 C6 3.0(7) . . . . ?
C7 C6 C5 C4 1.0(6) . . . . ?
C12 C6 C5 C4 -172.6(4) . . . . ?
C8 C9 C10 C11 -49.9(5) . . . . ?
C12 C11 C10 C9 -35.8(6) . . . . ?
C22 C29 C28 C26 0.2(7) . . . . ?
C30 C29 C28 C26 178.2(5) . . . . ?
C23 C25 C26 C28 -1.0(7) . . . . ?
C23 C25 C26 C27 176.1(4) . . . . ?
C29 C28 C26 C25 0.8(7) . . . . ?
C29 C28 C26 C27 -176.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.100




# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.004 551.5 123.1
2 0.500 0.500 0.000 551.5 123.1
3 0.291 0.351 0.094 25.2 1.7
4 0.791 0.851 0.094 25.2 1.7
5 0.208 0.851 0.406 25.2 1.4
6 0.708 0.351 0.406 25.2 1.4
7 0.291 0.649 0.594 25.2 1.7
8 0.791 0.149 0.594 25.2 1.7
9 0.208 0.149 0.906 25.2 1.3
10 0.708 0.649 0.906 25.2 1.3
_platon_squeeze_details          
; ?
;
#==END
