# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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 1477513'
_audit_update_record             
;
2016-05-02 deposited with the CCDC.
2017-09-27 downloaded from the CCDC.
;
_audit_creation_date             2016-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            Co(L1)2(ClO4)2
_chemical_name_systematic        1
_chemical_formula_moiety         'C22 H22 Co N6 O4, 2(Cl O4)'
_chemical_formula_sum            'C22 H22 Cl2 Co N6 O12'
_chemical_formula_weight         692.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   15.9905(11)
_cell_length_b                   10.9332(8)
_cell_length_c                   16.8489(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.5510(10)
_cell_angle_gamma                90
_cell_volume                     2875.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0911 before and 0.0346 after correction.
The Ratio of minimum to maximum transmission is 0.8557.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21324
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.592
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4915
_reflns_number_total             5630
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+1.3590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1281
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(O10B)=Sof(O11B)=Sof(O12B)=1-FVAR(1)
 Sof(O10A)=Sof(O11A)=Sof(O12A)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C21(H21A,H21B), C22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4048(2) 0.2508(3) 0.07549(19) 0.0714(8) Uani 1 1 d . . . . .
H1A H 0.4524 0.3034 0.0710 0.086 Uiso 1 1 calc R . . . .
H1B H 0.3639 0.2974 0.0980 0.086 Uiso 1 1 calc R . . . .
C2 C 0.3629(2) 0.1963(3) -0.00662(19) 0.0803(9) Uani 1 1 d . . . . .
H2A H 0.3016 0.2111 -0.0190 0.096 Uiso 1 1 calc R . . . .
H2B H 0.3872 0.2312 -0.0495 0.096 Uiso 1 1 calc R . . . .
C3 C 0.41905(15) 0.0492(3) 0.08039(14) 0.0544(6) Uani 1 1 d . . . . .
C4 C 0.44263(16) -0.0750(2) 0.11213(14) 0.0519(5) Uani 1 1 d . . . . .
C5 C 0.43090(18) -0.1844(3) 0.07060(16) 0.0640(7) Uani 1 1 d . . . . .
H5 H 0.4041 -0.1866 0.0158 0.077 Uiso 1 1 calc R . . . .
C6 C 0.45970(19) -0.2906(3) 0.11202(18) 0.0654(7) Uani 1 1 d . . . . .
H6 H 0.4527 -0.3653 0.0851 0.078 Uiso 1 1 calc R . . . .
C7 C 0.49918(16) -0.2855(2) 0.19411(16) 0.0543(6) Uani 1 1 d . . . . .
H7 H 0.5190 -0.3561 0.2229 0.065 Uiso 1 1 calc R . . . .
C8 C 0.50804(13) -0.1725(2) 0.23149(13) 0.0436(5) Uani 1 1 d . . . . .
C9 C 0.54727(13) -0.1453(2) 0.31710(13) 0.0427(5) Uani 1 1 d . . . . .
C10 C 0.6186(2) -0.1751(3) 0.44439(16) 0.0690(7) Uani 1 1 d . . . . .
H10A H 0.6803 -0.1831 0.4606 0.083 Uiso 1 1 calc R . . . .
H10B H 0.5930 -0.2111 0.4861 0.083 Uiso 1 1 calc R . . . .
C11 C 0.59275(18) -0.0410(3) 0.43084(15) 0.0630(7) Uani 1 1 d . . . . .
H11A H 0.5554 -0.0163 0.4662 0.076 Uiso 1 1 calc R . . . .
H11B H 0.6428 0.0117 0.4406 0.076 Uiso 1 1 calc R . . . .
C12 C 0.28843(17) 0.0466(3) 0.2753(2) 0.0745(8) Uani 1 1 d . . . . .
H12A H 0.2971 -0.0366 0.2953 0.089 Uiso 1 1 calc R . . . .
H12B H 0.2586 0.0448 0.2187 0.089 Uiso 1 1 calc R . . . .
C13 C 0.2392(2) 0.1210(4) 0.3260(2) 0.0916(11) Uani 1 1 d . . . . .
H13A H 0.1828 0.1425 0.2944 0.110 Uiso 1 1 calc R . . . .
H13B H 0.2327 0.0756 0.3737 0.110 Uiso 1 1 calc R . . . .
C14 C 0.36451(16) 0.2107(2) 0.32388(15) 0.0564(6) Uani 1 1 d . . . . .
C15 C 0.43455(17) 0.2993(2) 0.34085(15) 0.0557(6) Uani 1 1 d . . . . .
C16 C 0.4367(3) 0.4127(3) 0.37902(19) 0.0753(9) Uani 1 1 d . . . . .
H16 H 0.3899 0.4410 0.3981 0.090 Uiso 1 1 calc R . . . .
C17 C 0.5095(3) 0.4810(3) 0.3876(2) 0.0850(10) Uani 1 1 d . . . . .
H17 H 0.5120 0.5575 0.4123 0.102 Uiso 1 1 calc R . . . .
C18 C 0.5795(2) 0.4384(3) 0.3603(2) 0.0763(9) Uani 1 1 d . . . . .
H18 H 0.6295 0.4844 0.3670 0.092 Uiso 1 1 calc R . . . .
C19 C 0.57325(17) 0.3248(2) 0.32244(15) 0.0552(6) Uani 1 1 d . . . . .
C20 C 0.63642(15) 0.2621(2) 0.28576(15) 0.0534(6) Uani 1 1 d . . . . .
C21 C 0.75895(18) 0.2243(3) 0.2498(2) 0.0831(10) Uani 1 1 d . . . . .
H21A H 0.8080 0.1878 0.2862 0.100 Uiso 1 1 calc R . . . .
H21B H 0.7786 0.2666 0.2066 0.100 Uiso 1 1 calc R . . . .
C22 C 0.69349(17) 0.1275(3) 0.21508(19) 0.0689(7) Uani 1 1 d . . . . .
H22A H 0.6810 0.1283 0.1561 0.083 Uiso 1 1 calc R . . . .
H22B H 0.7133 0.0467 0.2341 0.083 Uiso 1 1 calc R . . . .
Cl1 Cl 0.14558(5) 0.24337(7) 0.08046(5) 0.0711(2) Uani 1 1 d . . . . .
Cl2 Cl 0.64793(5) 0.45924(6) 0.09292(4) 0.0708(2) Uani 1 1 d . . . . .
Co1 Co 0.49287(2) 0.09530(3) 0.25099(2) 0.04366(12) Uani 1 1 d . . . . .
N1 N 0.43481(13) 0.1417(2) 0.12597(13) 0.0544(5) Uani 1 1 d . . . . .
N2 N 0.48045(12) -0.07020(17) 0.19127(11) 0.0443(4) Uani 1 1 d . . . . .
N3 N 0.54730(12) -0.03669(18) 0.34454(11) 0.0465(4) Uani 1 1 d . . . . .
N4 N 0.37092(13) 0.1125(2) 0.28543(13) 0.0553(5) Uani 1 1 d . . . . .
N5 N 0.50165(13) 0.25932(17) 0.31311(12) 0.0491(4) Uani 1 1 d . . . . .
N6 N 0.61755(12) 0.16364(18) 0.24632(12) 0.0512(5) Uani 1 1 d . . . . .
O1 O 0.38135(14) 0.0642(2) 0.00209(11) 0.0764(6) Uani 1 1 d . . . . .
O2 O 0.58588(11) -0.23400(16) 0.36538(10) 0.0550(4) Uani 1 1 d . . . . .
O3 O 0.29193(14) 0.2315(2) 0.34924(14) 0.0805(6) Uani 1 1 d . . . . .
O4 O 0.71474(12) 0.3088(2) 0.29393(13) 0.0728(5) Uani 1 1 d . . . . .
O5 O 0.0673(2) 0.2554(3) 0.0213(2) 0.1280(11) Uani 1 1 d . . . . .
O6 O 0.1220(2) 0.2395(3) 0.15689(19) 0.1222(10) Uani 1 1 d . . . . .
O7 O 0.19919(19) 0.3434(3) 0.0738(2) 0.1161(10) Uani 1 1 d . . . . .
O8 O 0.1843(2) 0.1305(3) 0.0660(2) 0.1182(11) Uani 1 1 d . . . . .
O9 O 0.6063(2) 0.4878(4) 0.1582(2) 0.1479(14) Uani 1 1 d . . . . .
O10A O 0.6600(12) 0.3400(12) 0.0790(10) 0.134(6) Uani 0.55(2) 1 d . . P A 1
O11A O 0.7204(12) 0.531(2) 0.1095(12) 0.179(7) Uani 0.55(2) 1 d . . P A 1
O12A O 0.5867(10) 0.5154(9) 0.0301(6) 0.134(4) Uani 0.55(2) 1 d . . P A 1
O10B O 0.6252(12) 0.3334(14) 0.0875(9) 0.104(5) Uani 0.45(2) 1 d . . P A 2
O11B O 0.7391(5) 0.4668(11) 0.1329(6) 0.084(3) Uani 0.45(2) 1 d . . P A 2
O12B O 0.6416(17) 0.4996(14) 0.0100(7) 0.147(8) Uani 0.45(2) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.521(5) . ?
C1 N1 1.482(3) . ?
C2 O1 1.475(4) . ?
C3 C4 1.479(4) . ?
C3 N1 1.262(3) . ?
C3 O1 1.336(3) . ?
C4 C5 1.377(4) . ?
C4 N2 1.340(3) . ?
C5 C6 1.381(4) . ?
C6 C7 1.391(4) . ?
C7 C8 1.380(3) . ?
C8 C9 1.473(3) . ?
C8 N2 1.332(3) . ?
C9 N3 1.274(3) . ?
C9 O2 1.329(3) . ?
C10 C11 1.526(4) . ?
C10 O2 1.469(3) . ?
C11 N3 1.478(3) . ?
C12 C13 1.517(5) . ?
C12 N4 1.480(3) . ?
C13 O3 1.477(5) . ?
C14 C15 1.461(4) . ?
C14 N4 1.270(3) . ?
C14 O3 1.340(3) . ?
C15 C16 1.394(4) . ?
C15 N5 1.334(3) . ?
C16 C17 1.363(5) . ?
C17 C18 1.381(5) . ?
C18 C19 1.390(4) . ?
C19 C20 1.464(4) . ?
C19 N5 1.330(3) . ?
C20 N6 1.267(3) . ?
C20 O4 1.332(3) . ?
C21 C22 1.514(5) . ?
C21 O4 1.461(4) . ?
C22 N6 1.478(3) . ?
Cl1 O5 1.427(3) . ?
Cl1 O6 1.419(3) . ?
Cl1 O7 1.409(3) . ?
Cl1 O8 1.425(3) . ?
Cl2 O9 1.439(3) . ?
Cl2 O10A 1.346(12) . ?
Cl2 O11A 1.374(10) . ?
Cl2 O12A 1.416(8) . ?
Cl2 O10B 1.421(14) . ?
Cl2 O11B 1.469(8) . ?
Cl2 O12B 1.447(11) . ?
Co1 N1 2.170(2) . ?
Co1 N2 2.0590(19) . ?
Co1 N3 2.1744(19) . ?
Co1 N4 2.160(2) . ?
Co1 N5 2.0657(19) . ?
Co1 N6 2.147(2) . ?

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
N1 C1 C2 103.3(2) . . ?
O1 C2 C1 104.7(2) . . ?
N1 C3 C4 121.0(2) . . ?
N1 C3 O1 119.4(2) . . ?
O1 C3 C4 119.6(2) . . ?
C5 C4 C3 128.2(2) . . ?
N2 C4 C3 110.4(2) . . ?
N2 C4 C5 121.5(2) . . ?
C4 C5 C6 118.6(2) . . ?
C5 C6 C7 119.9(2) . . ?
C8 C7 C6 117.9(2) . . ?
C7 C8 C9 127.4(2) . . ?
N2 C8 C7 122.0(2) . . ?
N2 C8 C9 110.60(18) . . ?
N3 C9 C8 120.7(2) . . ?
N3 C9 O2 119.7(2) . . ?
O2 C9 C8 119.6(2) . . ?
O2 C10 C11 104.7(2) . . ?
N3 C11 C10 103.7(2) . . ?
N4 C12 C13 103.5(3) . . ?
O3 C13 C12 104.5(2) . . ?
N4 C14 C15 121.1(2) . . ?
N4 C14 O3 118.5(3) . . ?
O3 C14 C15 120.4(2) . . ?
C16 C15 C14 128.4(3) . . ?
N5 C15 C14 110.8(2) . . ?
N5 C15 C16 120.8(3) . . ?
C17 C16 C15 118.2(3) . . ?
C16 C17 C18 121.0(3) . . ?
C17 C18 C19 118.1(3) . . ?
C18 C19 C20 128.6(3) . . ?
N5 C19 C18 120.6(3) . . ?
N5 C19 C20 110.7(2) . . ?
N6 C20 C19 120.8(2) . . ?
N6 C20 O4 119.4(3) . . ?
O4 C20 C19 119.8(2) . . ?
O4 C21 C22 105.6(2) . . ?
N6 C22 C21 103.2(3) . . ?
O6 Cl1 O5 105.7(2) . . ?
O6 Cl1 O8 109.89(19) . . ?
O7 Cl1 O5 109.3(2) . . ?
O7 Cl1 O6 112.4(2) . . ?
O7 Cl1 O8 111.38(19) . . ?
O8 Cl1 O5 107.9(2) . . ?
O9 Cl2 O11B 102.4(4) . . ?
O9 Cl2 O12B 136.5(12) . . ?
O10A Cl2 O9 116.8(9) . . ?
O10A Cl2 O11A 116.0(8) . . ?
O10A Cl2 O12A 113.1(7) . . ?
O11A Cl2 O9 103.3(5) . . ?
O11A Cl2 O12A 108.7(9) . . ?
O12A Cl2 O9 96.8(6) . . ?
O10B Cl2 O9 96.0(7) . . ?
O10B Cl2 O11B 107.4(7) . . ?
O10B Cl2 O12B 105.6(8) . . ?
O12B Cl2 O11B 106.2(9) . . ?
N1 Co1 N3 151.47(8) . . ?
N2 Co1 N1 75.86(8) . . ?
N2 Co1 N3 75.64(7) . . ?
N2 Co1 N4 102.18(8) . . ?
N2 Co1 N5 177.80(8) . . ?
N2 Co1 N6 106.24(8) . . ?
N4 Co1 N1 91.13(8) . . ?
N4 Co1 N3 96.06(8) . . ?
N5 Co1 N1 104.86(8) . . ?
N5 Co1 N3 103.67(7) . . ?
N5 Co1 N4 75.78(8) . . ?
N5 Co1 N6 75.82(8) . . ?
N6 Co1 N1 95.04(8) . . ?
N6 Co1 N3 91.66(7) . . ?
N6 Co1 N4 151.57(8) . . ?
C1 N1 Co1 139.66(19) . . ?
C3 N1 C1 107.4(2) . . ?
C3 N1 Co1 112.96(17) . . ?
C4 N2 Co1 119.72(16) . . ?
C8 N2 C4 120.1(2) . . ?
C8 N2 Co1 120.21(15) . . ?
C9 N3 C11 106.8(2) . . ?
C9 N3 Co1 112.76(15) . . ?
C11 N3 Co1 140.17(17) . . ?
C12 N4 Co1 139.53(19) . . ?
C14 N4 C12 107.6(2) . . ?
C14 N4 Co1 112.84(17) . . ?
C15 N5 Co1 119.40(17) . . ?
C19 N5 C15 121.3(2) . . ?
C19 N5 Co1 119.28(17) . . ?
C20 N6 C22 107.1(2) . . ?
C20 N6 Co1 113.19(17) . . ?
C22 N6 Co1 139.60(19) . . ?
C3 O1 C2 104.8(2) . . ?
C9 O2 C10 105.13(19) . . ?
C14 O3 C13 105.1(2) . . ?
C20 O4 C21 104.7(2) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method methanol
_chemical_compound_source        no
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1477514'
_audit_update_record             
;
2016-05-02 deposited with the CCDC.
2017-09-27 downloaded from the CCDC.
;
_audit_creation_date             2016-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            Co(L2)2(ClO4)2
_chemical_name_systematic        2
_chemical_formula_moiety         'C30 H38 Co N6 O4, 2(Cl O4)'
_chemical_formula_sum            'C30 H38 Cl2 Co N6 O12'
_chemical_formula_weight         804.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H27 N3 Co1 cl3 o4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8991(4)
_cell_length_b                   19.9517(6)
_cell_length_c                   25.3128(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7019.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8397
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.0200
_cell_measurement_theta_min      3.3150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33613
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.931
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -17.00   19.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5566  -99.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   27.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5566  -99.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega -103.00   57.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5566    0.0000  -90.0000 160
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0012883000
_diffrn_orient_matrix_UB_12      0.0332584000
_diffrn_orient_matrix_UB_13      0.0098599000
_diffrn_orient_matrix_UB_21      0.0275101000
_diffrn_orient_matrix_UB_22      -0.0100855000
_diffrn_orient_matrix_UB_23      0.0222308000
_diffrn_orient_matrix_UB_31      0.0429677000
_diffrn_orient_matrix_UB_32      0.0074565000
_diffrn_orient_matrix_UB_33      -0.0139252000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5322
_reflns_number_total             6896
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6896
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²+19.4220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1865
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-O9 \\sim Cl2-O10A \\sim Cl2-O11A \\sim Cl2-O12A
 with sigma of 0.01
 Cl2-O9 \\sim Cl2-O11A \\sim Cl2-O11B \\sim Cl2-O11B
 with sigma of 0.01
 O9-O10A \\sim O10A-O11A \\sim O11A-O12A \\sim O12A-O9
 with sigma of 0.02
 O9-O10B \\sim O10B-O11B \\sim O11B-O12B \\sim O12B-O9
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O10A) \\sim Ueq, Uanis(O11A) \\sim Ueq, Uanis(O12A) \\sim Ueq,
Uanis(O10B) \\sim Ueq, Uanis(O11B) \\sim Ueq, Uanis(O12B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O10B)=Sof(O11B)=Sof(O12B)=1-FVAR(1)
 Sof(O10A)=Sof(O11A)=Sof(O12A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C12(H12A,H12B), C19(H19A,H19B), C27(H27A,H27B)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C22(H22), C23(H23), C24(H24)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.59884(4) 0.30914(3) 0.11847(2) 0.03336(18) Uani 1 1 d . . . . .
O1 O 0.6924(2) 0.28346(18) -0.03872(12) 0.0515(8) Uani 1 1 d . . . . .
O2 O 0.7084(3) 0.47967(17) 0.19313(18) 0.0706(11) Uani 1 1 d . . . . .
O3 O 0.6763(3) 0.12450(15) 0.18225(16) 0.0633(10) Uani 1 1 d . . . . .
O4 O 0.3026(2) 0.34833(16) 0.11626(13) 0.0503(8) Uani 1 1 d . . . . .
N1 N 0.6130(2) 0.26872(16) 0.03795(13) 0.0334(7) Uani 1 1 d . . . . .
N2 N 0.6941(2) 0.37296(17) 0.08168(15) 0.0416(8) Uani 1 1 d . . . . .
N3 N 0.6293(3) 0.38346(17) 0.17823(15) 0.0474(9) Uani 1 1 d . . . . .
N4 N 0.6857(3) 0.23039(16) 0.15302(14) 0.0395(8) Uani 1 1 d . . . . .
N5 N 0.4988(2) 0.24303(15) 0.14730(13) 0.0333(7) Uani 1 1 d . . . . .
N6 N 0.4609(2) 0.35610(16) 0.10041(13) 0.0343(7) Uani 1 1 d . . . . .
C1 C 0.4753(4) 0.2049(3) 0.0044(2) 0.0645(15) Uani 1 1 d . . . . .
H1A H 0.4535 0.1953 0.0396 0.097 Uiso 1 1 calc GR . . . .
H1B H 0.4563 0.1692 -0.0188 0.097 Uiso 1 1 calc GR . . . .
H1C H 0.4473 0.2462 -0.0075 0.097 Uiso 1 1 calc GR . . . .
C2 C 0.6295(5) 0.1475(3) 0.0251(2) 0.0694(16) Uani 1 1 d . . . . .
H2A H 0.6981 0.1519 0.0229 0.104 Uiso 1 1 calc GR . . . .
H2B H 0.6090 0.1099 0.0043 0.104 Uiso 1 1 calc GR . . . .
H2C H 0.6111 0.1408 0.0613 0.104 Uiso 1 1 calc GR . . . .
C3 C 0.5822(3) 0.2110(2) 0.00425(16) 0.0392(9) Uani 1 1 d . . . . .
C4 C 0.6235(4) 0.2309(3) -0.04992(19) 0.0584(13) Uani 1 1 d . . . . .
H4A H 0.6548 0.1929 -0.0666 0.070 Uiso 1 1 calc R . . . .
H4B H 0.5730 0.2471 -0.0730 0.070 Uiso 1 1 calc R . . . .
C5 C 0.6720(3) 0.3029(2) 0.01008(17) 0.0380(9) Uani 1 1 d . . . . .
C6 C 0.7183(3) 0.3635(2) 0.03128(19) 0.0428(10) Uani 1 1 d . . . . .
C7 C 0.7776(3) 0.4081(2) 0.0050(2) 0.0585(14) Uani 1 1 d . . . . .
H7 H 0.7928 0.4019 -0.0304 0.070 Uiso 1 1 calc R . . . .
C8 C 0.8134(4) 0.4622(3) 0.0329(3) 0.0727(18) Uani 1 1 d . . . . .
H8 H 0.8556 0.4918 0.0165 0.087 Uiso 1 1 calc R . . . .
C9 C 0.7873(4) 0.4726(3) 0.0844(3) 0.0703(18) Uani 1 1 d . . . . .
H9 H 0.8098 0.5098 0.1029 0.084 Uiso 1 1 calc R . . . .
C10 C 0.7268(3) 0.4268(2) 0.1085(2) 0.0494(12) Uani 1 1 d . . . . .
C11 C 0.6863(4) 0.4287(2) 0.1619(2) 0.0508(12) Uani 1 1 d . . . . .
C12 C 0.6506(6) 0.4703(3) 0.2399(3) 0.082(2) Uani 1 1 d . . . . .
H12A H 0.6026 0.5054 0.2427 0.098 Uiso 1 1 calc R . . . .
H12B H 0.6905 0.4710 0.2713 0.098 Uiso 1 1 calc R . . . .
C13 C 0.6019(5) 0.4014(2) 0.2335(2) 0.0592(15) Uani 1 1 d . . . . .
C14 C 0.4930(5) 0.4050(3) 0.2376(2) 0.0793(19) Uani 1 1 d . . . . .
H14A H 0.4690 0.4371 0.2126 0.119 Uiso 1 1 calc GR . . . .
H14B H 0.4751 0.4183 0.2726 0.119 Uiso 1 1 calc GR . . . .
H14C H 0.4660 0.3617 0.2300 0.119 Uiso 1 1 calc GR . . . .
C15 C 0.6426(7) 0.3493(3) 0.2711(2) 0.099(3) Uani 1 1 d . . . . .
H15A H 0.6133 0.3066 0.2642 0.148 Uiso 1 1 calc GR . . . .
H15B H 0.6295 0.3624 0.3069 0.148 Uiso 1 1 calc GR . . . .
H15C H 0.7109 0.3459 0.2661 0.148 Uiso 1 1 calc GR . . . .
C16 C 0.8396(6) 0.2141(7) 0.1074(3) 0.145(5) Uani 1 1 d . . . . .
H16A H 0.8106 0.1830 0.0833 0.218 Uiso 1 1 calc GR . . . .
H16B H 0.9063 0.2030 0.1120 0.218 Uiso 1 1 calc GR . . . .
H16C H 0.8343 0.2587 0.0935 0.218 Uiso 1 1 calc GR . . . .
C17 C 0.8380(4) 0.2553(3) 0.1987(3) 0.0721(18) Uani 1 1 d . . . . .
H17A H 0.8407 0.3000 0.1848 0.108 Uiso 1 1 calc GR . . . .
H17B H 0.9021 0.2393 0.2050 0.108 Uiso 1 1 calc GR . . . .
H17C H 0.8027 0.2554 0.2313 0.108 Uiso 1 1 calc GR . . . .
C18 C 0.7888(4) 0.2104(2) 0.1599(2) 0.0515(12) Uani 1 1 d . . . . .
C19 C 0.7789(5) 0.1389(3) 0.1816(4) 0.100(3) Uani 1 1 d . . . . .
H19A H 0.8126 0.1073 0.1590 0.120 Uiso 1 1 calc R . . . .
H19B H 0.8055 0.1360 0.2169 0.120 Uiso 1 1 calc R . . . .
C20 C 0.6343(4) 0.18071(19) 0.16728(17) 0.0423(10) Uani 1 1 d . . . . .
C21 C 0.5286(3) 0.18387(19) 0.16606(16) 0.0389(10) Uani 1 1 d . . . . .
C22 C 0.4630(4) 0.1341(2) 0.18006(18) 0.0519(13) Uani 1 1 d . . . . .
H22 H 0.4838 0.0932 0.1935 0.062 Uiso 1 1 calc R . . . .
C23 C 0.3669(4) 0.1474(2) 0.17342(18) 0.0524(12) Uani 1 1 d . . . . .
H23 H 0.3220 0.1145 0.1817 0.063 Uiso 1 1 calc R . . . .
C24 C 0.3356(4) 0.2087(2) 0.15470(16) 0.0440(10) Uani 1 1 d . . . . .
H24 H 0.2704 0.2181 0.1508 0.053 Uiso 1 1 calc R . . . .
C25 C 0.4054(3) 0.2557(2) 0.14201(15) 0.0366(9) Uani 1 1 d . . . . .
C26 C 0.3910(3) 0.3224(2) 0.11888(15) 0.0351(9) Uani 1 1 d . . . . .
C27 C 0.3180(4) 0.4184(2) 0.0994(2) 0.0549(12) Uani 1 1 d . . . . .
H27A H 0.3160 0.4487 0.1293 0.066 Uiso 1 1 calc R . . . .
H27B H 0.2700 0.4321 0.0738 0.066 Uiso 1 1 calc R . . . .
C28 C 0.4181(3) 0.4168(2) 0.07473(19) 0.0436(10) Uani 1 1 d . . . . .
C29 C 0.4145(4) 0.4033(3) 0.0159(2) 0.0607(14) Uani 1 1 d . . . . .
H29A H 0.4788 0.3980 0.0026 0.091 Uiso 1 1 calc GR . . . .
H29B H 0.3840 0.4402 -0.0017 0.091 Uiso 1 1 calc GR . . . .
H29C H 0.3785 0.3630 0.0094 0.091 Uiso 1 1 calc GR . . . .
C30 C 0.4762(4) 0.4793(2) 0.0871(2) 0.0586(13) Uani 1 1 d . . . . .
H30A H 0.4839 0.4834 0.1247 0.088 Uiso 1 1 calc GR . . . .
H30B H 0.4432 0.5180 0.0737 0.088 Uiso 1 1 calc GR . . . .
H30C H 0.5383 0.4761 0.0707 0.088 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.41584(8) 0.62295(6) 0.17761(7) 0.0603(4) Uani 1 1 d . . . . .
O5 O 0.3493(3) 0.5706(2) 0.1857(3) 0.128(2) Uani 1 1 d . . . . .
O6 O 0.3873(3) 0.6808(2) 0.2075(3) 0.1070(19) Uani 1 1 d . . . . .
O7 O 0.4219(5) 0.6383(2) 0.1249(2) 0.119(2) Uani 1 1 d . . . . .
O8 O 0.5063(3) 0.6015(2) 0.19462(18) 0.0831(13) Uani 1 1 d . . . . .
Cl2 Cl 0.44980(9) -0.02050(7) 0.10558(4) 0.0525(3) Uani 1 1 d D . . . .
O9 O 0.5164(5) -0.0189(4) 0.1469(3) 0.149(3) Uani 1 1 d D . . . .
O10A O 0.4739(11) 0.0107(10) 0.0597(5) 0.192(8) Uani 0.534(16) 1 d D U P A 1
O11A O 0.3581(5) 0.0023(6) 0.1222(6) 0.093(4) Uani 0.534(16) 1 d D U P A 1
O12A O 0.4462(11) -0.0782(6) 0.0773(6) 0.148(7) Uani 0.534(16) 1 d D U P A 1
O10B O 0.4963(8) 0.0355(5) 0.0868(7) 0.120(6) Uani 0.466(16) 1 d D U P A 2
O11B O 0.3924(9) -0.0146(5) 0.1489(4) 0.066(3) Uani 0.466(16) 1 d D U P A 2
O12B O 0.4632(13) -0.0905(7) 0.1012(6) 0.127(6) Uani 0.466(16) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.201(3) . ?
Co1 N2 2.059(3) . ?
Co1 N3 2.160(4) . ?
Co1 N4 2.166(3) . ?
Co1 N5 2.051(3) . ?
Co1 N6 2.182(3) . ?
O1 C4 1.449(6) . ?
O1 C5 1.325(5) . ?
O2 C11 1.325(6) . ?
O2 C12 1.443(8) . ?
O3 C19 1.455(7) . ?
O3 C20 1.320(5) . ?
O4 C26 1.335(5) . ?
O4 C27 1.478(6) . ?
N1 C3 1.495(5) . ?
N1 C5 1.279(5) . ?
N2 C6 1.333(6) . ?
N2 C10 1.349(6) . ?
N3 C11 1.270(6) . ?
N3 C13 1.494(7) . ?
N4 C18 1.498(6) . ?
N4 C20 1.275(6) . ?
N5 C21 1.338(5) . ?
N5 C25 1.329(5) . ?
N6 C26 1.271(5) . ?
N6 C28 1.497(5) . ?
C1 C3 1.491(7) . ?
C2 C3 1.521(6) . ?
C3 C4 1.538(6) . ?
C5 C6 1.472(6) . ?
C6 C7 1.382(6) . ?
C7 C8 1.383(8) . ?
C8 C9 1.371(9) . ?
C9 C10 1.383(7) . ?
C10 C11 1.466(7) . ?
C12 C13 1.540(7) . ?
C13 C14 1.519(9) . ?
C13 C15 1.518(7) . ?
C16 C18 1.507(9) . ?
C17 C18 1.494(7) . ?
C18 C19 1.535(7) . ?
C20 C21 1.471(7) . ?
C21 C22 1.393(6) . ?
C22 C23 1.372(8) . ?
C23 C24 1.383(7) . ?
C24 C25 1.388(6) . ?
C25 C26 1.467(6) . ?
C27 C28 1.525(6) . ?
C28 C29 1.515(7) . ?
C28 C30 1.520(7) . ?
Cl1 O5 1.410(5) . ?
Cl1 O6 1.436(5) . ?
Cl1 O7 1.372(6) . ?
Cl1 O8 1.396(4) . ?
Cl2 O9 1.398(5) . ?
Cl2 O10A 1.360(7) . ?
Cl2 O11A 1.418(6) . ?
Cl2 O12A 1.356(7) . ?
Cl2 O10B 1.375(9) . ?
Cl2 O11B 1.361(6) . ?
Cl2 O12B 1.413(13) . ?

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 75.55(14) . . ?
N2 Co1 N3 76.49(16) . . ?
N2 Co1 N4 105.83(14) . . ?
N2 Co1 N6 101.80(13) . . ?
N3 Co1 N1 151.97(14) . . ?
N3 Co1 N4 96.09(13) . . ?
N3 Co1 N6 91.37(14) . . ?
N4 Co1 N1 93.34(12) . . ?
N4 Co1 N6 152.35(13) . . ?
N5 Co1 N1 98.89(12) . . ?
N5 Co1 N2 173.95(14) . . ?
N5 Co1 N3 108.96(14) . . ?
N5 Co1 N4 76.58(14) . . ?
N5 Co1 N6 75.82(13) . . ?
N6 Co1 N1 92.40(12) . . ?
C5 O1 C4 104.6(3) . . ?
C11 O2 C12 105.1(4) . . ?
C20 O3 C19 105.2(4) . . ?
C26 O4 C27 104.3(3) . . ?
C3 N1 Co1 141.7(2) . . ?
C5 N1 Co1 111.9(3) . . ?
C5 N1 C3 106.2(3) . . ?
C6 N2 Co1 120.5(3) . . ?
C6 N2 C10 120.5(4) . . ?
C10 N2 Co1 118.8(3) . . ?
C11 N3 Co1 112.4(3) . . ?
C11 N3 C13 107.1(4) . . ?
C13 N3 Co1 140.4(3) . . ?
C18 N4 Co1 140.7(3) . . ?
C20 N4 Co1 111.4(3) . . ?
C20 N4 C18 107.3(4) . . ?
C21 N5 Co1 119.0(3) . . ?
C25 N5 Co1 120.2(3) . . ?
C25 N5 C21 120.4(4) . . ?
C26 N6 Co1 111.6(3) . . ?
C26 N6 C28 106.4(3) . . ?
C28 N6 Co1 141.9(3) . . ?
N1 C3 C2 108.6(4) . . ?
N1 C3 C4 101.7(3) . . ?
C1 C3 N1 110.3(4) . . ?
C1 C3 C2 111.2(5) . . ?
C1 C3 C4 113.3(4) . . ?
C2 C3 C4 111.3(4) . . ?
O1 C4 C3 105.0(4) . . ?
O1 C5 C6 119.1(4) . . ?
N1 C5 O1 119.7(4) . . ?
N1 C5 C6 121.2(4) . . ?
N2 C6 C5 110.8(4) . . ?
N2 C6 C7 121.3(5) . . ?
C7 C6 C5 127.9(5) . . ?
C6 C7 C8 118.2(6) . . ?
C9 C8 C7 120.6(5) . . ?
C8 C9 C10 118.6(6) . . ?
N2 C10 C9 120.7(5) . . ?
N2 C10 C11 110.7(4) . . ?
C9 C10 C11 128.5(5) . . ?
O2 C11 C10 118.8(5) . . ?
N3 C11 O2 119.7(5) . . ?
N3 C11 C10 121.5(4) . . ?
O2 C12 C13 106.0(5) . . ?
N3 C13 C12 101.5(5) . . ?
N3 C13 C14 109.2(4) . . ?
N3 C13 C15 109.2(4) . . ?
C14 C13 C12 112.9(5) . . ?
C15 C13 C12 112.4(5) . . ?
C15 C13 C14 111.2(6) . . ?
N4 C18 C16 109.4(4) . . ?
N4 C18 C19 101.7(4) . . ?
C16 C18 C19 113.7(7) . . ?
C17 C18 N4 110.8(4) . . ?
C17 C18 C16 109.7(6) . . ?
C17 C18 C19 111.3(5) . . ?
O3 C19 C18 106.0(4) . . ?
O3 C20 C21 119.0(4) . . ?
N4 C20 O3 119.6(4) . . ?
N4 C20 C21 121.4(4) . . ?
N5 C21 C20 110.7(4) . . ?
N5 C21 C22 121.1(4) . . ?
C22 C21 C20 128.1(4) . . ?
C23 C22 C21 117.9(4) . . ?
C22 C23 C24 121.3(4) . . ?
C23 C24 C25 117.2(5) . . ?
N5 C25 C24 122.1(4) . . ?
N5 C25 C26 110.3(3) . . ?
C24 C25 C26 127.5(4) . . ?
O4 C26 C25 119.8(4) . . ?
N6 C26 O4 118.7(4) . . ?
N6 C26 C25 121.5(4) . . ?
O4 C27 C28 103.3(3) . . ?
N6 C28 C27 101.7(3) . . ?
N6 C28 C29 107.2(4) . . ?
N6 C28 C30 111.3(4) . . ?
C29 C28 C27 112.1(4) . . ?
C29 C28 C30 111.5(4) . . ?
C30 C28 C27 112.5(4) . . ?
O5 Cl1 O6 109.8(3) . . ?
O7 Cl1 O5 110.2(4) . . ?
O7 Cl1 O6 110.5(4) . . ?
O7 Cl1 O8 108.2(4) . . ?
O8 Cl1 O5 108.6(3) . . ?
O8 Cl1 O6 109.4(3) . . ?
O9 Cl2 O11A 111.5(7) . . ?
O9 Cl2 O12B 89.6(8) . . ?
O10A Cl2 O9 117.8(8) . . ?
O10A Cl2 O11A 109.2(7) . . ?
O12A Cl2 O9 116.0(8) . . ?
O12A Cl2 O10A 87.0(13) . . ?
O12A Cl2 O11A 113.3(7) . . ?
O10B Cl2 O9 85.9(7) . . ?
O10B Cl2 O12B 135.5(8) . . ?
O11B Cl2 O9 77.5(7) . . ?
O11B Cl2 O10B 119.0(6) . . ?
O11B Cl2 O12B 103.0(7) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method methanol
_chemical_compound_source        no
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1552770'
_audit_update_record             
;
2017-05-28 deposited with the CCDC.
2017-09-27 downloaded from the CCDC.
;
_audit_creation_date             2017-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            5
_chemical_name_systematic        Co-pybox-DiMe-pTol
_chemical_formula_moiety         'C44 H50 Co N6 O4, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C46 H53 Cl2 Co N7 O12'
_chemical_formula_weight         1025.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.0297(6)
_cell_length_b                   16.8230(6)
_cell_length_c                   19.7681(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.7380(10)
_cell_angle_gamma                90
_cell_volume                     5017.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0569 before and 0.0466 after correction.
The Ratio of minimum to maximum transmission is 0.8747.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   
;
Sheldrick, G. M. (1996). SADABS. University of Göttingen,
Germany.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2140
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38875
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.043
_diffrn_reflns_theta_max         25.043
_diffrn_reflns_theta_min         2.342
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6394
_reflns_number_total             8835
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         8835
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1103P)²+4.9007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N7) = Uanis(C45) = Uanis(C46)
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C12(H12A,H12B), C26(H26A,H26B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C17(H17), C18(H18), C20(H20), C21(H21), C29(H29), C31(H31),
 C39(H39), C40(H40), C42(H42), C43(H43)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.58870(3) 0.53622(3) 0.28422(3) 0.03491(17) Uani 1 1 d . . . . .
O1 O 0.81195(17) 0.66224(16) 0.41488(16) 0.0536(7) Uani 1 1 d . . . . .
O2 O 0.65313(19) 0.33952(19) 0.17861(18) 0.0655(9) Uani 1 1 d . . . . .
O3 O 0.44103(19) 0.69355(19) 0.12292(16) 0.0594(8) Uani 1 1 d . . . . .
O4 O 0.44379(17) 0.43670(19) 0.40650(16) 0.0574(8) Uani 1 1 d . . . . .
N1 N 0.67115(19) 0.62218(17) 0.36168(16) 0.0362(7) Uani 1 1 d . . . . .
N2 N 0.71674(18) 0.50392(17) 0.29661(15) 0.0351(6) Uani 1 1 d . . . . .
N3 N 0.5738(2) 0.42956(18) 0.21459(17) 0.0410(7) Uani 1 1 d . . . . .
N4 N 0.55502(19) 0.46721(18) 0.36620(16) 0.0388(7) Uani 1 1 d . . . . .
N5 N 0.45805(19) 0.56534(17) 0.26867(15) 0.0349(6) Uani 1 1 d . . . . .
N6 N 0.55264(19) 0.61798(18) 0.19287(16) 0.0392(7) Uani 1 1 d . . . . .
C1 C 0.6630(2) 0.6940(2) 0.4028(2) 0.0395(8) Uani 1 1 d . . . . .
C2 C 0.6274(3) 0.6711(3) 0.4614(3) 0.0601(12) Uani 1 1 d . . . . .
H2A H 0.5699 0.6475 0.4404 0.090 Uiso 1 1 calc GR . . . .
H2B H 0.6229 0.7175 0.4881 0.090 Uiso 1 1 calc GR . . . .
H2C H 0.6668 0.6335 0.4929 0.090 Uiso 1 1 calc GR . . . .
C3 C 0.6007(4) 0.7531(3) 0.3526(3) 0.0672(13) Uani 1 1 d . . . . .
H3A H 0.6228 0.7667 0.3146 0.101 Uiso 1 1 calc GR . . . .
H3B H 0.5970 0.8001 0.3789 0.101 Uiso 1 1 calc GR . . . .
H3C H 0.5429 0.7297 0.3325 0.101 Uiso 1 1 calc GR . . . .
C4 C 0.7592(3) 0.7246(3) 0.4330(3) 0.0592(12) Uani 1 1 d . . . . .
H4A H 0.7654 0.7747 0.4109 0.071 Uiso 1 1 calc R . . . .
H4B H 0.7774 0.7319 0.4847 0.071 Uiso 1 1 calc R . . . .
C5 C 0.7535(2) 0.6117(2) 0.37301(19) 0.0368(8) Uani 1 1 d . . . . .
C6 C 0.7855(2) 0.5451(2) 0.33946(19) 0.0361(8) Uani 1 1 d . . . . .
C7 C 0.8724(2) 0.5266(2) 0.3482(2) 0.0390(8) Uani 1 1 d . . . . .
H7 H 0.9189 0.5552 0.3799 0.047 Uiso 1 1 calc R . . . .
C8 C 0.8885(2) 0.4638(2) 0.3080(2) 0.0390(8) Uani 1 1 d . . . . .
C9 C 0.8160(2) 0.4222(2) 0.2618(2) 0.0404(8) Uani 1 1 d . . . . .
H9 H 0.8244 0.3811 0.2334 0.048 Uiso 1 1 calc R . . . .
C10 C 0.7317(2) 0.4433(2) 0.2590(2) 0.0372(8) Uani 1 1 d . . . . .
C11 C 0.6483(2) 0.4041(2) 0.2158(2) 0.0398(8) Uani 1 1 d . . . . .
C12 C 0.5612(4) 0.3177(5) 0.1410(5) 0.145(4) Uani 1 1 d . . . . .
H12A H 0.5499 0.2639 0.1532 0.174 Uiso 1 1 calc R . . . .
H12B H 0.5478 0.3208 0.0894 0.174 Uiso 1 1 calc R . . . .
C13 C 0.5055(3) 0.3760(2) 0.1647(2) 0.0492(10) Uani 1 1 d . . . . .
C14 C 0.4454(5) 0.4228(4) 0.1047(3) 0.110(3) Uani 1 1 d . . . . .
H14A H 0.4797 0.4533 0.0825 0.165 Uiso 1 1 calc GR . . . .
H14B H 0.4106 0.4580 0.1226 0.165 Uiso 1 1 calc GR . . . .
H14C H 0.4069 0.3875 0.0698 0.165 Uiso 1 1 calc GR . . . .
C15 C 0.4543(5) 0.3346(4) 0.2058(3) 0.102(2) Uani 1 1 d . . . . .
H15A H 0.4135 0.2976 0.1748 0.154 Uiso 1 1 calc GR . . . .
H15B H 0.4221 0.3733 0.2230 0.154 Uiso 1 1 calc GR . . . .
H15C H 0.4947 0.3067 0.2459 0.154 Uiso 1 1 calc GR . . . .
C16 C 0.9791(2) 0.4392(2) 0.3126(2) 0.0440(9) Uani 1 1 d . . . . .
C17 C 0.9950(3) 0.4146(3) 0.2519(3) 0.0578(11) Uani 1 1 d . . . . .
H17 H 0.9502 0.4176 0.2074 0.069 Uiso 1 1 calc R . . . .
C18 C 1.0778(3) 0.3854(3) 0.2564(3) 0.0754(16) Uani 1 1 d . . . . .
H18 H 1.0877 0.3685 0.2149 0.091 Uiso 1 1 calc R . . . .
C19 C 1.1456(3) 0.3811(3) 0.3218(4) 0.0755(16) Uani 1 1 d . . . . .
C20 C 1.1300(3) 0.4084(3) 0.3811(3) 0.0792(16) Uani 1 1 d . . . . .
H20 H 1.1758 0.4076 0.4251 0.095 Uiso 1 1 calc R . . . .
C21 C 1.0477(3) 0.4377(3) 0.3782(3) 0.0630(12) Uani 1 1 d . . . . .
H21 H 1.0388 0.4561 0.4196 0.076 Uiso 1 1 calc R . . . .
C22 C 1.2345(3) 0.3455(4) 0.3267(5) 0.117(3) Uani 1 1 d . . . . .
H22A H 1.2813 0.3762 0.3596 0.175 Uiso 1 1 calc GR . . . .
H22B H 1.2406 0.3462 0.2800 0.175 Uiso 1 1 calc GR . . . .
H22C H 1.2377 0.2917 0.3435 0.175 Uiso 1 1 calc GR . . . .
C23 C 0.5910(3) 0.6579(2) 0.1423(2) 0.0450(9) Uani 1 1 d . . . . .
C24 C 0.6717(4) 0.7059(4) 0.1836(3) 0.0895(19) Uani 1 1 d . . . . .
H24A H 0.6549 0.7471 0.2101 0.134 Uiso 1 1 calc GR . . . .
H24B H 0.6968 0.7294 0.1506 0.134 Uiso 1 1 calc GR . . . .
H24C H 0.7146 0.6718 0.2163 0.134 Uiso 1 1 calc GR . . . .
C25 C 0.6172(5) 0.5962(3) 0.0991(3) 0.096(2) Uani 1 1 d . . . . .
H25A H 0.6616 0.5623 0.1306 0.144 Uiso 1 1 calc GR . . . .
H25B H 0.6405 0.6216 0.0658 0.144 Uiso 1 1 calc GR . . . .
H25C H 0.5662 0.5651 0.0732 0.144 Uiso 1 1 calc GR . . . .
C26 C 0.5141(3) 0.7102(4) 0.0976(3) 0.095(2) Uani 1 1 d . . . . .
H26A H 0.5303 0.7659 0.1042 0.114 Uiso 1 1 calc R . . . .
H26B H 0.4981 0.6973 0.0469 0.114 Uiso 1 1 calc R . . . .
C27 C 0.4729(2) 0.6413(2) 0.1758(2) 0.0389(8) Uani 1 1 d . . . . .
C28 C 0.4135(2) 0.6116(2) 0.21363(19) 0.0377(8) Uani 1 1 d . . . . .
C29 C 0.3244(2) 0.6259(2) 0.1959(2) 0.0454(9) Uani 1 1 d . . . . .
H29 H 0.2948 0.6576 0.1566 0.054 Uiso 1 1 calc R . . . .
C30 C 0.2786(2) 0.5920(2) 0.2377(2) 0.0425(9) Uani 1 1 d . . . . .
C31 C 0.3264(2) 0.5442(2) 0.2955(2) 0.0425(9) Uani 1 1 d . . . . .
H31 H 0.2983 0.5213 0.3249 0.051 Uiso 1 1 calc R . . . .
C32 C 0.4155(2) 0.5312(2) 0.30870(19) 0.0374(8) Uani 1 1 d . . . . .
C33 C 0.4752(2) 0.4774(2) 0.3620(2) 0.0379(8) Uani 1 1 d . . . . .
C34 C 0.5148(3) 0.3822(4) 0.4446(3) 0.087(2) Uani 1 1 d . . . . .
H34A H 0.4989 0.3279 0.4292 0.104 Uiso 1 1 calc R . . . .
H34B H 0.5273 0.3856 0.4960 0.104 Uiso 1 1 calc R . . . .
C35 C 0.5952(2) 0.4088(2) 0.4253(2) 0.0445(9) Uani 1 1 d . . . . .
C36 C 0.6618(3) 0.4523(3) 0.4872(2) 0.0657(13) Uani 1 1 d . . . . .
H36A H 0.7082 0.4733 0.4719 0.099 Uiso 1 1 calc GR . . . .
H36B H 0.6866 0.4161 0.5264 0.099 Uiso 1 1 calc GR . . . .
H36C H 0.6328 0.4951 0.5025 0.099 Uiso 1 1 calc GR . . . .
C37 C 0.6391(3) 0.3418(3) 0.3992(3) 0.0665(13) Uani 1 1 d . . . . .
H37A H 0.5972 0.3184 0.3570 0.100 Uiso 1 1 calc GR . . . .
H37B H 0.6591 0.3022 0.4362 0.100 Uiso 1 1 calc GR . . . .
H37C H 0.6887 0.3620 0.3879 0.100 Uiso 1 1 calc GR . . . .
C38 C 0.1822(2) 0.6045(3) 0.2206(2) 0.0485(10) Uani 1 1 d . . . . .
C39 C 0.1457(3) 0.6083(2) 0.2751(2) 0.0487(10) Uani 1 1 d . . . . .
H39 H 0.1824 0.6049 0.3229 0.058 Uiso 1 1 calc R . . . .
C40 C 0.0553(3) 0.6170(3) 0.2588(3) 0.0558(11) Uani 1 1 d . . . . .
H40 H 0.0319 0.6202 0.2959 0.067 Uiso 1 1 calc R . . . .
C41 C -0.0007(3) 0.6211(3) 0.1884(3) 0.0602(12) Uani 1 1 d . . . . .
C42 C 0.0357(3) 0.6185(4) 0.1351(3) 0.0822(17) Uani 1 1 d . . . . .
H42 H -0.0013 0.6222 0.0874 0.099 Uiso 1 1 calc R . . . .
C43 C 0.1258(3) 0.6105(4) 0.1499(3) 0.0731(15) Uani 1 1 d . . . . .
H43 H 0.1487 0.6090 0.1126 0.088 Uiso 1 1 calc R . . . .
C44 C -0.1007(3) 0.6267(3) 0.1714(3) 0.0781(16) Uani 1 1 d . . . . .
H44A H -0.1129 0.6526 0.2103 0.117 Uiso 1 1 calc GR . . . .
H44B H -0.1257 0.5742 0.1651 0.117 Uiso 1 1 calc GR . . . .
H44C H -0.1265 0.6567 0.1280 0.117 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.10781(7) 0.65832(7) 0.48311(6) 0.0606(3) Uani 1 1 d . . . . .
O5 O 0.1495(5) 0.6373(6) 0.4376(3) 0.213(4) Uani 1 1 d . . . . .
O6 O 0.0159(3) 0.6573(3) 0.4525(4) 0.154(3) Uani 1 1 d . . . . .
O7 O 0.1318(4) 0.7377(4) 0.5003(4) 0.168(3) Uani 1 1 d . . . . .
O8 O 0.1387(4) 0.6201(5) 0.5463(4) 0.199(4) Uani 1 1 d . . . . .
Cl2 Cl 0.73841(15) 0.93770(9) 0.48103(9) 0.1061(6) Uani 1 1 d . . . . .
O9 O 0.7110(6) 0.9368(4) 0.4078(3) 0.170(3) Uani 1 1 d . . . . .
O10 O 0.7122(4) 0.8682(3) 0.5095(3) 0.1207(17) Uani 1 1 d . . . . .
O11 O 0.8376(5) 0.9226(5) 0.4908(6) 0.219(4) Uani 1 1 d . . . . .
O12 O 0.7396(6) 1.0049(5) 0.5168(6) 0.229(5) Uani 1 1 d . . . . .
N7 N 0.6148(6) 0.2805(6) 0.6034(5) 0.171(2) Uani 1 1 d . . . . .
C45 C 0.6498(8) 0.2316(8) 0.5937(7) 0.171(2) Uani 1 1 d . . . . .
C46 C 0.6994(7) 0.1670(7) 0.5738(6) 0.171(2) Uani 1 1 d . . . . .
H46A H 0.6958 0.1735 0.5246 0.257 Uiso 1 1 calc GR . . . .
H46B H 0.6743 0.1167 0.5794 0.257 Uiso 1 1 calc GR . . . .
H46C H 0.7603 0.1689 0.6043 0.257 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.194(3) . ?
Co1 N2 2.056(3) . ?
Co1 N3 2.225(3) . ?
Co1 N4 2.204(3) . ?
Co1 N5 2.070(3) . ?
Co1 N6 2.187(3) . ?
O1 C4 1.466(5) . ?
O1 C5 1.328(4) . ?
O2 C11 1.328(4) . ?
O2 C12 1.456(6) . ?
O3 C26 1.449(5) . ?
O3 C27 1.329(4) . ?
O4 C33 1.339(4) . ?
O4 C34 1.458(5) . ?
N1 C1 1.487(4) . ?
N1 C5 1.275(4) . ?
N2 C6 1.334(4) . ?
N2 C10 1.331(5) . ?
N3 C11 1.261(5) . ?
N3 C13 1.501(5) . ?
N4 C33 1.266(5) . ?
N4 C35 1.495(4) . ?
N5 C28 1.332(4) . ?
N5 C32 1.336(5) . ?
N6 C23 1.497(5) . ?
N6 C27 1.269(5) . ?
C1 C2 1.504(5) . ?
C1 C3 1.516(6) . ?
C1 C4 1.542(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.479(5) . ?
C6 C7 1.379(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.398(5) . ?
C8 C9 1.399(5) . ?
C8 C16 1.483(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(5) . ?
C10 C11 1.476(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.505(7) . ?
C13 C14 1.478(7) . ?
C13 C15 1.506(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.372(6) . ?
C16 C21 1.390(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(8) . ?
C19 C20 1.359(8) . ?
C19 C22 1.518(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(7) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.508(6) . ?
C23 C25 1.491(6) . ?
C23 C26 1.529(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.482(5) . ?
C28 C29 1.372(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.398(5) . ?
C30 C31 1.395(5) . ?
C30 C38 1.482(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(5) . ?
C32 C33 1.471(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.528(6) . ?
C35 C36 1.514(6) . ?
C35 C37 1.509(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.390(6) . ?
C38 C43 1.389(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.380(7) . ?
C41 C42 1.369(7) . ?
C41 C44 1.525(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.379(6) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
Cl1 O5 1.336(6) . ?
Cl1 O6 1.391(4) . ?
Cl1 O7 1.400(6) . ?
Cl1 O8 1.342(5) . ?
Cl2 O9 1.363(6) . ?
Cl2 O10 1.420(5) . ?
Cl2 O11 1.556(7) . ?
Cl2 O12 1.330(6) . ?
N7 C45 1.048(12) . ?
C45 C46 1.477(13) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

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
N1 Co1 N3 151.24(11) . . ?
N1 Co1 N4 94.21(11) . . ?
N2 Co1 N1 75.48(11) . . ?
N2 Co1 N3 75.80(11) . . ?
N2 Co1 N4 104.82(11) . . ?
N2 Co1 N5 177.75(12) . . ?
N2 Co1 N6 103.86(11) . . ?
N4 Co1 N3 91.63(12) . . ?
N5 Co1 N1 106.76(11) . . ?
N5 Co1 N3 101.97(11) . . ?
N5 Co1 N4 75.35(11) . . ?
N5 Co1 N6 75.90(11) . . ?
N6 Co1 N1 95.20(11) . . ?
N6 Co1 N3 93.05(12) . . ?
N6 Co1 N4 151.22(11) . . ?
C5 O1 C4 105.5(3) . . ?
C11 O2 C12 104.6(3) . . ?
C27 O3 C26 105.0(3) . . ?
C33 O4 C34 105.0(3) . . ?
C1 N1 Co1 140.7(2) . . ?
C5 N1 Co1 112.0(2) . . ?
C5 N1 C1 107.1(3) . . ?
C6 N2 Co1 121.0(2) . . ?
C10 N2 Co1 119.8(2) . . ?
C10 N2 C6 119.1(3) . . ?
C11 N3 Co1 111.1(2) . . ?
C11 N3 C13 106.5(3) . . ?
C13 N3 Co1 142.4(2) . . ?
C33 N4 Co1 112.0(2) . . ?
C33 N4 C35 107.4(3) . . ?
C35 N4 Co1 140.6(2) . . ?
C28 N5 Co1 119.7(2) . . ?
C28 N5 C32 119.7(3) . . ?
C32 N5 Co1 120.2(2) . . ?
C23 N6 Co1 141.2(2) . . ?
C27 N6 Co1 112.0(2) . . ?
C27 N6 C23 106.7(3) . . ?
N1 C1 C2 109.8(3) . . ?
N1 C1 C3 109.6(3) . . ?
N1 C1 C4 102.8(3) . . ?
C2 C1 C3 109.6(4) . . ?
C2 C1 C4 112.1(4) . . ?
C3 C1 C4 112.7(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 C1 104.5(3) . . ?
O1 C4 H4A 110.9 . . ?
O1 C4 H4B 110.9 . . ?
C1 C4 H4A 110.9 . . ?
C1 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
O1 C5 C6 119.1(3) . . ?
N1 C5 O1 119.4(3) . . ?
N1 C5 C6 121.4(3) . . ?
N2 C6 C5 109.9(3) . . ?
N2 C6 C7 123.0(3) . . ?
C7 C6 C5 127.0(3) . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.1(3) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 C9 118.5(3) . . ?
C7 C8 C16 122.8(3) . . ?
C9 C8 C16 118.7(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(3) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 122.2(3) . . ?
N2 C10 C11 111.5(3) . . ?
C9 C10 C11 126.2(3) . . ?
O2 C11 C10 118.4(3) . . ?
N3 C11 O2 119.9(3) . . ?
N3 C11 C10 121.7(3) . . ?
O2 C12 H12A 110.5 . . ?
O2 C12 H12B 110.5 . . ?
O2 C12 C13 106.3(4) . . ?
H12A C12 H12B 108.7 . . ?
C13 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
N3 C13 C12 102.6(3) . . ?
N3 C13 C15 109.5(4) . . ?
C12 C13 C15 110.9(6) . . ?
C14 C13 N3 109.9(4) . . ?
C14 C13 C12 113.0(6) . . ?
C14 C13 C15 110.7(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C8 119.9(4) . . ?
C17 C16 C21 119.2(4) . . ?
C21 C16 C8 120.8(4) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C22 120.3(6) . . ?
C20 C19 C18 118.3(4) . . ?
C20 C19 C22 121.4(6) . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.2(5) . . ?
C21 C20 H20 118.9 . . ?
C16 C21 H21 120.5 . . ?
C20 C21 C16 119.1(5) . . ?
C20 C21 H21 120.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C24 110.5(3) . . ?
N6 C23 C26 102.2(3) . . ?
C24 C23 C26 112.4(5) . . ?
C25 C23 N6 109.1(3) . . ?
C25 C23 C24 109.0(5) . . ?
C25 C23 C26 113.3(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 C23 106.1(3) . . ?
O3 C26 H26A 110.5 . . ?
O3 C26 H26B 110.5 . . ?
C23 C26 H26A 110.5 . . ?
C23 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
O3 C27 C28 118.6(3) . . ?
N6 C27 O3 119.9(3) . . ?
N6 C27 C28 121.5(3) . . ?
N5 C28 C27 110.5(3) . . ?
N5 C28 C29 122.4(3) . . ?
C29 C28 C27 127.1(3) . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.1(3) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C38 121.5(3) . . ?
C31 C30 C29 117.8(3) . . ?
C31 C30 C38 120.7(3) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.5(3) . . ?
C32 C31 H31 120.2 . . ?
N5 C32 C31 121.4(3) . . ?
N5 C32 C33 110.5(3) . . ?
C31 C32 C33 127.9(3) . . ?
O4 C33 C32 119.1(3) . . ?
N4 C33 O4 119.0(3) . . ?
N4 C33 C32 121.9(3) . . ?
O4 C34 H34A 110.7 . . ?
O4 C34 H34B 110.7 . . ?
O4 C34 C35 105.3(3) . . ?
H34A C34 H34B 108.8 . . ?
C35 C34 H34A 110.7 . . ?
C35 C34 H34B 110.7 . . ?
N4 C35 C34 102.2(3) . . ?
N4 C35 C36 108.3(3) . . ?
N4 C35 C37 110.6(3) . . ?
C36 C35 C34 111.3(4) . . ?
C37 C35 C34 113.3(4) . . ?
C37 C35 C36 110.8(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C30 120.6(4) . . ?
C43 C38 C30 121.0(4) . . ?
C43 C38 C39 118.4(4) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(4) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 C44 120.2(5) . . ?
C42 C41 C40 118.3(4) . . ?
C42 C41 C44 121.5(5) . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.9(5) . . ?
C43 C42 H42 119.1 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.0(5) . . ?
C42 C43 H43 120.0 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O5 Cl1 O6 113.7(5) . . ?
O5 Cl1 O7 104.9(6) . . ?
O5 Cl1 O8 112.8(5) . . ?
O6 Cl1 O7 106.3(4) . . ?
O8 Cl1 O6 113.7(4) . . ?
O8 Cl1 O7 104.3(5) . . ?
O9 Cl2 O10 112.3(4) . . ?
O9 Cl2 O11 94.6(6) . . ?
O10 Cl2 O11 104.0(4) . . ?
O12 Cl2 O9 121.0(6) . . ?
O12 Cl2 O10 116.2(5) . . ?
O12 Cl2 O11 104.0(5) . . ?
N7 C45 C46 174.3(14) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1477515'
_audit_update_record             
;
2016-05-02 deposited with the CCDC.
2017-09-27 downloaded from the CCDC.
;
_audit_creation_date             2016-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            Co(L2)2(ClO4)2(MeCN)
_chemical_name_systematic        3
_chemical_formula_moiety         'C30 H38 Co N6 O4, C2 H3 N, 2(Cl O4)'
_chemical_formula_sum            'C32 H41 Cl2 Co N7 O12'
_chemical_formula_weight         845.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.987(3)
_cell_length_b                   19.242(4)
_cell_length_c                   22.838(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7465(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23527
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      1.1987
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49367
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.398
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.8326
	          2theta: -20.1828
scan:
	Number of images: 300
	           Slice: -110.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.8326
	          2theta: -20.1828
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             9305
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0498
_diffrn_orient_matrix_UB_12      0.0254
_diffrn_orient_matrix_UB_13      0.0186
_diffrn_orient_matrix_UB_21      -0.0032
_diffrn_orient_matrix_UB_22      -0.0264
_diffrn_orient_matrix_UB_23      0.0446
_diffrn_orient_matrix_UB_31      0.0232
_diffrn_orient_matrix_UB_32      -0.0326
_diffrn_orient_matrix_UB_33      -0.0177
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           90.0000
_diffrn_source_power             4.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7306
_reflns_number_total             7575
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      1.320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+20.1920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1423
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C12(H12A,H12B), C19(H19A,H19B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C22(H22), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.22864(3) 0.21695(3) 0.61427(2) 0.02161(13) Uani 1 1 d . . . . .
O1 O 0.29212(17) 0.21912(14) 0.79263(12) 0.0302(6) Uani 1 1 d . . . . .
O2 O 0.33453(17) 0.37968(14) 0.51604(12) 0.0296(6) Uani 1 1 d . . . . .
O3 O -0.01282(19) 0.2445(2) 0.57887(15) 0.0534(10) Uani 1 1 d . . . . .
O4 O 0.32434(18) 0.03392(15) 0.54366(15) 0.0393(8) Uani 1 1 d . . . . .
N1 N 0.23689(19) 0.18809(17) 0.70672(14) 0.0242(7) Uani 1 1 d . . . . .
N2 N 0.29741(19) 0.29431(16) 0.65121(14) 0.0244(7) Uani 1 1 d . . . . .
N3 N 0.25921(19) 0.28702(16) 0.53967(14) 0.0231(7) Uani 1 1 d . . . . .
N4 N 0.1081(2) 0.25701(18) 0.61939(15) 0.0286(8) Uani 1 1 d . . . . .
N5 N 0.16271(18) 0.14609(16) 0.56772(14) 0.0221(7) Uani 1 1 d . . . . .
N6 N 0.31415(18) 0.13875(17) 0.58769(14) 0.0242(7) Uani 1 1 d . . . . .
C1 C 0.2238(3) 0.0607(2) 0.7231(2) 0.0410(11) Uani 1 1 d . . . . .
H1A H 0.1924 0.0552 0.6885 0.061 Uiso 1 1 calc GR . . . .
H1B H 0.2091 0.0261 0.7514 0.061 Uiso 1 1 calc GR . . . .
H1C H 0.2784 0.0553 0.7133 0.061 Uiso 1 1 calc GR . . . .
C2 C 0.1244(3) 0.1445(2) 0.7634(2) 0.0398(11) Uani 1 1 d . . . . .
H2A H 0.1188 0.1882 0.7832 0.060 Uiso 1 1 calc GR . . . .
H2B H 0.1060 0.1078 0.7883 0.060 Uiso 1 1 calc GR . . . .
H2C H 0.0940 0.1451 0.7279 0.060 Uiso 1 1 calc GR . . . .
C3 C 0.2104(2) 0.1325(2) 0.74866(18) 0.0269(9) Uani 1 1 d . . . . .
C4 C 0.2637(3) 0.1474(2) 0.8016(2) 0.0359(10) Uani 1 1 d . . . . .
H4A H 0.2343 0.1437 0.8379 0.043 Uiso 1 1 calc R . . . .
H4B H 0.3074 0.1150 0.8029 0.043 Uiso 1 1 calc R . . . .
C5 C 0.2777(2) 0.23151(19) 0.73584(16) 0.0224(8) Uani 1 1 d . . . . .
C6 C 0.3119(2) 0.2938(2) 0.70863(17) 0.0236(8) Uani 1 1 d . . . . .
C7 C 0.3545(2) 0.3466(2) 0.73584(18) 0.0279(9) Uani 1 1 d . . . . .
H7 H 0.3627 0.3462 0.7761 0.034 Uiso 1 1 calc R . . . .
C8 C 0.3846(2) 0.3998(2) 0.70120(19) 0.0298(9) Uani 1 1 d . . . . .
H8 H 0.4134 0.4356 0.7182 0.036 Uiso 1 1 calc R . . . .
C9 C 0.3717(2) 0.3994(2) 0.64114(18) 0.0275(9) Uani 1 1 d . . . . .
H9 H 0.3923 0.4341 0.6173 0.033 Uiso 1 1 calc R . . . .
C10 C 0.3270(2) 0.34566(19) 0.61782(18) 0.0249(8) Uani 1 1 d . . . . .
C11 C 0.3048(2) 0.33582(19) 0.55601(17) 0.0245(8) Uani 1 1 d . . . . .
C12 C 0.3058(3) 0.3538(2) 0.45911(18) 0.0316(9) Uani 1 1 d . . . . .
H12A H 0.3489 0.3359 0.4357 0.038 Uiso 1 1 calc R . . . .
H12B H 0.2797 0.3905 0.4374 0.038 Uiso 1 1 calc R . . . .
C13 C 0.2471(2) 0.29520(19) 0.47510(17) 0.0239(8) Uani 1 1 d . . . . .
C14 C 0.2669(3) 0.2279(2) 0.44410(19) 0.0412(11) Uani 1 1 d . . . . .
H14A H 0.3188 0.2132 0.4552 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.2650 0.2351 0.4025 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.2294 0.1929 0.4549 0.062 Uiso 1 1 calc GR . . . .
C15 C 0.1629(3) 0.3172(3) 0.4637(2) 0.0480(13) Uani 1 1 d . . . . .
H15A H 0.1277 0.2816 0.4772 0.072 Uiso 1 1 calc GR . . . .
H15B H 0.1554 0.3241 0.4224 0.072 Uiso 1 1 calc GR . . . .
H15C H 0.1521 0.3597 0.4841 0.072 Uiso 1 1 calc GR . . . .
C16 C 0.0934(6) 0.3822(3) 0.6196(5) 0.170(6) Uani 1 1 d . . . . .
H16A H 0.1467 0.3878 0.6327 0.255 Uiso 1 1 calc GR . . . .
H16B H 0.0621 0.4204 0.6334 0.255 Uiso 1 1 calc GR . . . .
H16C H 0.0923 0.3811 0.5776 0.255 Uiso 1 1 calc GR . . . .
C17 C 0.0606(4) 0.3151(3) 0.7080(2) 0.0627(17) Uani 1 1 d . . . . .
H17A H 0.0344 0.2737 0.7212 0.094 Uiso 1 1 calc GR . . . .
H17B H 0.0332 0.3552 0.7226 0.094 Uiso 1 1 calc GR . . . .
H17C H 0.1138 0.3153 0.7224 0.094 Uiso 1 1 calc GR . . . .
C18 C 0.0614(3) 0.3167(3) 0.6428(2) 0.0409(11) Uani 1 1 d . . . . .
C19 C -0.0218(4) 0.2998(5) 0.6204(4) 0.122(4) Uani 1 1 d . . . . .
H19A H -0.0554 0.2853 0.6526 0.146 Uiso 1 1 calc R . . . .
H19B H -0.0452 0.3402 0.6019 0.146 Uiso 1 1 calc R . . . .
C20 C 0.0613(2) 0.2226(2) 0.58622(19) 0.0322(10) Uani 1 1 d . . . . .
C21 C 0.0876(2) 0.1602(2) 0.55484(18) 0.0266(9) Uani 1 1 d . . . . .
C22 C 0.0443(2) 0.1201(2) 0.51600(19) 0.0355(10) Uani 1 1 d . . . . .
H22 H -0.0080 0.1306 0.5077 0.043 Uiso 1 1 calc R . . . .
C23 C 0.0815(3) 0.0637(2) 0.4899(2) 0.0373(11) Uani 1 1 d . . . . .
H23 H 0.0542 0.0360 0.4635 0.045 Uiso 1 1 calc R . . . .
C24 C 0.1591(3) 0.0487(2) 0.50334(19) 0.0327(10) Uani 1 1 d . . . . .
H24 H 0.1845 0.0109 0.4863 0.039 Uiso 1 1 calc R . . . .
C25 C 0.1981(2) 0.09104(19) 0.54269(17) 0.0243(8) Uani 1 1 d . . . . .
C26 C 0.2816(2) 0.08841(19) 0.55946(17) 0.0238(8) Uani 1 1 d . . . . .
C27 C 0.4051(3) 0.0525(3) 0.5587(3) 0.0657(18) Uani 1 1 d . . . . .
H27A H 0.4367 0.0579 0.5237 0.079 Uiso 1 1 calc R . . . .
H27B H 0.4287 0.0168 0.5831 0.079 Uiso 1 1 calc R . . . .
C28 C 0.3997(2) 0.1217(2) 0.5923(2) 0.0315(9) Uani 1 1 d . . . . .
C29 C 0.4248(4) 0.1156(5) 0.6546(3) 0.102(3) Uani 1 1 d . . . . .
H29A H 0.4163 0.1592 0.6741 0.154 Uiso 1 1 calc GR . . . .
H29B H 0.4796 0.1039 0.6562 0.154 Uiso 1 1 calc GR . . . .
H29C H 0.3946 0.0800 0.6735 0.154 Uiso 1 1 calc GR . . . .
C30 C 0.4465(3) 0.1771(3) 0.5612(4) 0.086(3) Uani 1 1 d . . . . .
H30A H 0.4300 0.1798 0.5211 0.129 Uiso 1 1 calc GR . . . .
H30B H 0.5015 0.1657 0.5629 0.129 Uiso 1 1 calc GR . . . .
H30C H 0.4378 0.2211 0.5799 0.129 Uiso 1 1 calc GR . . . .
N7 N 0.0532(4) 0.3210(3) 0.8688(3) 0.0789(17) Uani 1 1 d . . . . .
C31 C 0.1047(4) 0.3534(3) 0.8535(2) 0.0503(13) Uani 1 1 d . . . . .
C32 C 0.1709(3) 0.3948(3) 0.8344(3) 0.0542(14) Uani 1 1 d . . . . .
H32A H 0.1545 0.4253 0.8034 0.081 Uiso 1 1 calc GR . . . .
H32B H 0.2120 0.3649 0.8204 0.081 Uiso 1 1 calc GR . . . .
H32C H 0.1902 0.4219 0.8667 0.081 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.36590(6) 0.01966(5) 0.38774(5) 0.0308(2) Uani 1 1 d . . . . .
O5 O 0.4204(2) -0.0162(2) 0.42389(17) 0.0581(10) Uani 1 1 d . . . . .
O6 O 0.3413(2) 0.08266(17) 0.41575(18) 0.0531(10) Uani 1 1 d . . . . .
O7 O 0.2987(2) -0.02356(18) 0.37817(19) 0.0584(11) Uani 1 1 d . . . . .
O8 O 0.4022(3) 0.0361(2) 0.33277(16) 0.0663(12) Uani 1 1 d . . . . .
Cl2 Cl 0.96570(6) 0.05932(5) 0.66108(5) 0.0341(2) Uani 1 1 d . . . . .
O9 O 0.9494(2) 0.0211(2) 0.71328(15) 0.0568(10) Uani 1 1 d . . . . .
O10 O 0.9617(2) 0.13241(18) 0.6720(2) 0.0691(13) Uani 1 1 d . . . . .
O11 O 1.0437(2) 0.04243(18) 0.64134(18) 0.0542(10) Uani 1 1 d . . . . .
O12 O 0.9090(2) 0.04166(19) 0.61709(16) 0.0528(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 N1 2.188(3) . ?
Co1 N2 2.072(3) . ?
Co1 N3 2.234(3) . ?
Co1 N4 2.192(3) . ?
Co1 N5 2.060(3) . ?
Co1 N6 2.178(3) . ?
O1 C4 1.477(5) . ?
O1 C5 1.341(5) . ?
O2 C11 1.342(5) . ?
O2 C12 1.475(5) . ?
O3 C19 1.434(7) . ?
O3 C20 1.339(5) . ?
O4 C26 1.325(5) . ?
O4 C27 1.459(6) . ?
N1 C3 1.504(5) . ?
N1 C5 1.273(5) . ?
N2 C6 1.334(5) . ?
N2 C10 1.346(5) . ?
N3 C11 1.273(5) . ?
N3 C13 1.497(5) . ?
N4 C18 1.495(5) . ?
N4 C20 1.281(6) . ?
N5 C21 1.338(5) . ?
N5 C25 1.345(5) . ?
N6 C26 1.289(5) . ?
N6 C28 1.493(5) . ?
C1 C3 1.518(6) . ?
C2 C3 1.516(6) . ?
C3 C4 1.537(6) . ?
C5 C6 1.470(5) . ?
C6 C7 1.393(5) . ?
C7 C8 1.392(6) . ?
C8 C9 1.389(6) . ?
C9 C10 1.389(5) . ?
C10 C11 1.473(6) . ?
C12 C13 1.550(5) . ?
C13 C14 1.513(6) . ?
C13 C15 1.515(6) . ?
C16 C18 1.471(8) . ?
C17 C18 1.491(7) . ?
C18 C19 1.538(8) . ?
C20 C21 1.468(6) . ?
C21 C22 1.387(6) . ?
C22 C23 1.390(7) . ?
C23 C24 1.384(6) . ?
C24 C25 1.382(6) . ?
C25 C26 1.471(5) . ?
C27 C28 1.539(7) . ?
C28 C29 1.490(7) . ?
C28 C30 1.508(7) . ?
N7 C31 1.129(8) . ?
C31 C32 1.446(8) . ?
Cl1 O5 1.420(3) . ?
Cl1 O6 1.433(3) . ?
Cl1 O7 1.430(3) . ?
Cl1 O8 1.434(4) . ?
Cl2 O9 1.428(4) . ?
Cl2 O10 1.430(3) . ?
Cl2 O11 1.436(3) . ?
Cl2 O12 1.433(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N3 150.98(12) . . ?
N1 Co1 N4 95.60(12) . . ?
N2 Co1 N1 75.72(12) . . ?
N2 Co1 N3 75.28(12) . . ?
N2 Co1 N4 104.63(13) . . ?
N2 Co1 N6 103.53(13) . . ?
N4 Co1 N3 92.62(12) . . ?
N5 Co1 N1 111.40(12) . . ?
N5 Co1 N2 172.87(13) . . ?
N5 Co1 N3 97.60(12) . . ?
N5 Co1 N4 75.65(13) . . ?
N5 Co1 N6 76.20(12) . . ?
N6 Co1 N1 92.92(12) . . ?
N6 Co1 N3 92.83(12) . . ?
N6 Co1 N4 151.79(13) . . ?
C5 O1 C4 103.9(3) . . ?
C11 O2 C12 105.3(3) . . ?
C20 O3 C19 104.5(4) . . ?
C26 O4 C27 104.9(3) . . ?
C3 N1 Co1 140.9(3) . . ?
C5 N1 Co1 111.9(3) . . ?
C5 N1 C3 107.3(3) . . ?
C6 N2 Co1 120.0(3) . . ?
C6 N2 C10 119.5(3) . . ?
C10 N2 Co1 120.5(3) . . ?
C11 N3 Co1 111.3(3) . . ?
C11 N3 C13 107.1(3) . . ?
C13 N3 Co1 141.5(2) . . ?
C18 N4 Co1 141.7(3) . . ?
C20 N4 Co1 111.4(3) . . ?
C20 N4 C18 106.2(4) . . ?
C21 N5 Co1 119.9(3) . . ?
C21 N5 C25 119.5(3) . . ?
C25 N5 Co1 119.9(3) . . ?
C26 N6 Co1 111.9(3) . . ?
C26 N6 C28 106.7(3) . . ?
C28 N6 Co1 141.4(3) . . ?
N1 C3 C1 110.9(3) . . ?
N1 C3 C2 108.8(3) . . ?
N1 C3 C4 101.1(3) . . ?
C1 C3 C4 112.5(4) . . ?
C2 C3 C1 111.6(4) . . ?
C2 C3 C4 111.4(4) . . ?
O1 C4 C3 104.9(3) . . ?
O1 C5 C6 118.8(3) . . ?
N1 C5 O1 119.2(3) . . ?
N1 C5 C6 122.0(3) . . ?
N2 C6 C5 110.4(3) . . ?
N2 C6 C7 122.0(4) . . ?
C7 C6 C5 127.7(4) . . ?
C8 C7 C6 118.3(4) . . ?
C9 C8 C7 119.9(4) . . ?
C10 C9 C8 118.0(4) . . ?
N2 C10 C9 122.3(4) . . ?
N2 C10 C11 110.6(3) . . ?
C9 C10 C11 127.1(4) . . ?
O2 C11 C10 118.3(3) . . ?
N3 C11 O2 119.6(4) . . ?
N3 C11 C10 122.1(3) . . ?
O2 C12 C13 104.5(3) . . ?
N3 C13 C12 102.7(3) . . ?
N3 C13 C14 109.9(3) . . ?
N3 C13 C15 109.2(3) . . ?
C14 C13 C12 111.7(3) . . ?
C14 C13 C15 111.6(4) . . ?
C15 C13 C12 111.4(4) . . ?
N4 C18 C19 101.9(4) . . ?
C16 C18 N4 109.5(4) . . ?
C16 C18 C17 112.4(7) . . ?
C16 C18 C19 113.7(7) . . ?
C17 C18 N4 110.2(4) . . ?
C17 C18 C19 108.6(5) . . ?
O3 C19 C18 106.2(4) . . ?
O3 C20 C21 118.8(4) . . ?
N4 C20 O3 119.6(4) . . ?
N4 C20 C21 121.6(4) . . ?
N5 C21 C20 110.4(4) . . ?
N5 C21 C22 122.2(4) . . ?
C22 C21 C20 127.4(4) . . ?
C21 C22 C23 117.9(4) . . ?
C24 C23 C22 120.1(4) . . ?
C25 C24 C23 118.4(4) . . ?
N5 C25 C24 121.8(4) . . ?
N5 C25 C26 110.3(3) . . ?
C24 C25 C26 127.6(4) . . ?
O4 C26 C25 119.0(4) . . ?
N6 C26 O4 119.7(4) . . ?
N6 C26 C25 121.2(3) . . ?
O4 C27 C28 105.8(4) . . ?
N6 C28 C27 102.4(4) . . ?
N6 C28 C30 109.0(4) . . ?
C29 C28 N6 111.3(4) . . ?
C29 C28 C27 113.0(5) . . ?
C29 C28 C30 110.7(6) . . ?
C30 C28 C27 110.3(5) . . ?
N7 C31 C32 179.4(7) . . ?
O5 Cl1 O6 110.0(2) . . ?
O5 Cl1 O7 109.1(2) . . ?
O5 Cl1 O8 109.6(3) . . ?
O6 Cl1 O8 109.2(2) . . ?
O7 Cl1 O6 109.1(2) . . ?
O7 Cl1 O8 109.8(3) . . ?
O9 Cl2 O10 110.6(3) . . ?
O9 Cl2 O11 109.0(2) . . ?
O9 Cl2 O12 109.4(2) . . ?
O10 Cl2 O11 108.7(2) . . ?
O10 Cl2 O12 108.9(2) . . ?
O12 Cl2 O11 110.3(2) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method acetonitrile/ether
_chemical_compound_source        no
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1477516'
_audit_update_record             
;
2016-05-02 deposited with the CCDC.
2017-09-27 downloaded from the CCDC.
;
_audit_creation_date             2016-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            Co(L3)2(ClO4)2
_chemical_name_systematic        4
_chemical_formula_moiety         'C36 H34 Co N6 O4, 2(Cl O4)'
_chemical_formula_sum            'C36 H34 Cl2 Co N6 O12'
_chemical_formula_weight         872.52
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.847(4)
_cell_length_b                   17.562(4)
_cell_length_c                   11.378(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3766.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12581
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.1327
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4997
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'Higashi, T. (1995).'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 Higashi, T. (1995). Program for Absorption Correction.
  Rigaku Corporation, Tokyo, Japan.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13273
_diffrn_reflns_point_group_measured_fraction_full 0.850
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.391
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
scan:
	Number of images: 344
	           Slice: -102.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.8428
	          2theta: -20.1884
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             4783
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0763
_diffrn_orient_matrix_UB_12      -0.0420
_diffrn_orient_matrix_UB_13      0.0119
_diffrn_orient_matrix_UB_21      -0.0282
_diffrn_orient_matrix_UB_22      -0.0469
_diffrn_orient_matrix_UB_23      0.0157
_diffrn_orient_matrix_UB_31      -0.0011
_diffrn_orient_matrix_UB_32      -0.0163
_diffrn_orient_matrix_UB_33      -0.0505
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           90.0000
_diffrn_source_power             4.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.619
_reflns_Friedel_fraction_full    0.693
_reflns_Friedel_fraction_max     0.681
_reflns_number_gt                5819
_reflns_number_total             6487
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 1819 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6487
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+1.8110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1090
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B), C35(H35A,H35B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C23(H23), C26(H26),
 C27(H27), C30(H30), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.22321(4) 0.81375(4) 0.60458(7) 0.02372(18) Uani 1 1 d . . . . .
O1 O 0.0726(2) 0.8309(2) 0.3352(4) 0.0279(9) Uani 1 1 d . . . . .
O2 O 0.2378(2) 0.5948(2) 0.7581(4) 0.0335(10) Uani 1 1 d . . . . .
O3 O 0.4098(2) 0.8367(2) 0.4040(4) 0.0300(10) Uani 1 1 d . . . . .
O4 O 0.1764(2) 1.0013(2) 0.8197(4) 0.0334(10) Uani 1 1 d . . . . .
N1 N 0.1528(3) 0.8598(3) 0.4747(4) 0.0251(11) Uani 1 1 d . . . . .
N2 N 0.1650(2) 0.7208(3) 0.5457(4) 0.0244(11) Uani 1 1 d . . . . .
N3 N 0.2530(3) 0.7206(3) 0.7219(4) 0.0240(10) Uani 1 1 d . . . . .
N4 N 0.3105(3) 0.7888(3) 0.4892(4) 0.0245(11) Uani 1 1 d . . . . .
N5 N 0.2842(2) 0.9125(2) 0.6048(5) 0.0228(9) Uani 1 1 d . . . . .
N6 N 0.1786(3) 0.8825(3) 0.7426(4) 0.0261(11) Uani 1 1 d . . . . .
C1 C 0.1342(4) 0.9344(3) 0.4210(6) 0.0340(16) Uani 1 1 d . . . . .
H1A H 0.1757 0.9582 0.3862 0.041 Uiso 1 1 calc R . . . .
H1B H 0.1143 0.9687 0.4791 0.041 Uiso 1 1 calc R . . . .
C2 C 0.0797(4) 0.9147(3) 0.3276(6) 0.0421(18) Uani 1 1 d . . . . .
H2A H 0.0348 0.9395 0.3436 0.050 Uiso 1 1 calc R . . . .
H2B H 0.0961 0.9300 0.2503 0.050 Uiso 1 1 calc R . . . .
C3 C 0.1170(3) 0.8103(3) 0.4195(5) 0.0213(12) Uani 1 1 d . . . . .
C4 C 0.1235(3) 0.7285(3) 0.4523(5) 0.0225(12) Uani 1 1 d . . . . .
C5 C 0.0947(3) 0.6665(3) 0.3943(5) 0.0239(12) Uani 1 1 d . . . . .
H5 H 0.0661 0.6733 0.3286 0.029 Uiso 1 1 calc R . . . .
C6 C 0.1097(3) 0.5926(3) 0.4370(5) 0.0223(12) Uani 1 1 d . . . . .
C7 C 0.0817(3) 0.5242(3) 0.3755(5) 0.0243(12) Uani 1 1 d . . . . .
C8 C 0.0185(3) 0.5263(3) 0.3123(5) 0.0252(13) Uani 1 1 d . . . . .
H8 H -0.0066 0.5717 0.3068 0.030 Uiso 1 1 calc R . . . .
C9 C -0.0073(3) 0.4617(3) 0.2574(6) 0.0320(14) Uani 1 1 d . . . . .
H9 H -0.0498 0.4641 0.2161 0.038 Uiso 1 1 calc R . . . .
C10 C 0.0300(4) 0.3922(3) 0.2635(5) 0.0313(14) Uani 1 1 d . . . . .
C11 C 0.0013(4) 0.3216(4) 0.2046(7) 0.053(2) Uani 1 1 d . . . . .
H11A H -0.0425 0.3071 0.2413 0.079 Uiso 1 1 calc GR . . . .
H11B H 0.0351 0.2809 0.2123 0.079 Uiso 1 1 calc GR . . . .
H11C H -0.0068 0.3318 0.1229 0.079 Uiso 1 1 calc GR . . . .
C12 C 0.0931(3) 0.3918(3) 0.3233(6) 0.0320(14) Uani 1 1 d . . . . .
H12 H 0.1194 0.3470 0.3253 0.038 Uiso 1 1 calc R . . . .
C13 C 0.1193(3) 0.4552(3) 0.3809(5) 0.0271(13) Uani 1 1 d . . . . .
H13 H 0.1616 0.4522 0.4229 0.032 Uiso 1 1 calc R . . . .
C14 C 0.1524(3) 0.5859(3) 0.5361(5) 0.0265(13) Uani 1 1 d . . . . .
H14 H 0.1629 0.5381 0.5666 0.032 Uiso 1 1 calc R . . . .
C15 C 0.1793(3) 0.6506(3) 0.5890(5) 0.0249(12) Uani 1 1 d . . . . .
C16 C 0.2252(3) 0.6562(3) 0.6921(5) 0.0263(13) Uani 1 1 d . . . . .
C17 C 0.2855(3) 0.6207(3) 0.8520(6) 0.0329(14) Uani 1 1 d . . . . .
H17A H 0.3304 0.5938 0.8485 0.039 Uiso 1 1 calc R . . . .
H17B H 0.2643 0.6123 0.9285 0.039 Uiso 1 1 calc R . . . .
C18 C 0.2961(3) 0.7059(3) 0.8291(6) 0.0345(15) Uani 1 1 d . . . . .
H18A H 0.2791 0.7359 0.8949 0.041 Uiso 1 1 calc R . . . .
H18B H 0.3457 0.7175 0.8156 0.041 Uiso 1 1 calc R . . . .
C19 C 0.3368(3) 0.7261(3) 0.4126(6) 0.0321(14) Uani 1 1 d . . . . .
H19A H 0.3028 0.7145 0.3511 0.039 Uiso 1 1 calc R . . . .
H19B H 0.3457 0.6804 0.4580 0.039 Uiso 1 1 calc R . . . .
C20 C 0.4055(3) 0.7573(3) 0.3608(6) 0.0326(15) Uani 1 1 d . . . . .
H20A H 0.4459 0.7279 0.3874 0.039 Uiso 1 1 calc R . . . .
H20B H 0.4040 0.7561 0.2756 0.039 Uiso 1 1 calc R . . . .
C21 C 0.3537(3) 0.8446(3) 0.4734(5) 0.0214(12) Uani 1 1 d . . . . .
C22 C 0.3395(3) 0.9185(3) 0.5329(5) 0.0232(12) Uani 1 1 d . . . . .
C23 C 0.3775(3) 0.9865(3) 0.5205(5) 0.0265(13) Uani 1 1 d . . . . .
H23 H 0.4168 0.9894 0.4714 0.032 Uiso 1 1 calc R . . . .
C24 C 0.3544(3) 1.0504(3) 0.5845(5) 0.0236(12) Uani 1 1 d . . . . .
C25 C 0.3944(3) 1.1235(3) 0.5760(5) 0.0268(14) Uani 1 1 d . . . . .
C26 C 0.4673(3) 1.1233(3) 0.5572(6) 0.0301(14) Uani 1 1 d . . . . .
H26 H 0.4910 1.0774 0.5472 0.036 Uiso 1 1 calc R . . . .
C27 C 0.5050(3) 1.1915(3) 0.5533(6) 0.0303(14) Uani 1 1 d . . . . .
H27 H 0.5537 1.1902 0.5409 0.036 Uiso 1 1 calc R . . . .
C28 C 0.4715(3) 1.2610(3) 0.5675(5) 0.0317(14) Uani 1 1 d . . . . .
C29 C 0.5135(4) 1.3351(3) 0.5612(6) 0.0381(16) Uani 1 1 d . . . . .
H29A H 0.4837 1.3767 0.5848 0.057 Uiso 1 1 calc GR . . . .
H29B H 0.5295 1.3432 0.4821 0.057 Uiso 1 1 calc GR . . . .
H29C H 0.5537 1.3320 0.6128 0.057 Uiso 1 1 calc GR . . . .
C30 C 0.3981(3) 1.2609(3) 0.5879(5) 0.0273(13) Uani 1 1 d . . . . .
H30 H 0.3746 1.3069 0.5989 0.033 Uiso 1 1 calc R . . . .
C31 C 0.3599(3) 1.1937(3) 0.5918(6) 0.0257(12) Uani 1 1 d . . . . .
H31 H 0.3112 1.1950 0.6050 0.031 Uiso 1 1 calc R . . . .
C32 C 0.2958(3) 1.0429(3) 0.6573(5) 0.0249(12) Uani 1 1 d . . . . .
H32 H 0.2791 1.0846 0.6994 0.030 Uiso 1 1 calc R . . . .
C33 C 0.2622(3) 0.9728(3) 0.6669(5) 0.0233(13) Uani 1 1 d . . . . .
C34 C 0.2033(3) 0.9513(3) 0.7452(5) 0.0245(12) Uani 1 1 d . . . . .
C35 C 0.1188(4) 0.9596(4) 0.8805(7) 0.0415(17) Uani 1 1 d . . . . .
H35A H 0.0728 0.9813 0.8615 0.050 Uiso 1 1 calc R . . . .
H35B H 0.1253 0.9611 0.9650 0.050 Uiso 1 1 calc R . . . .
C36 C 0.1248(3) 0.8781(4) 0.8342(6) 0.0351(15) Uani 1 1 d . . . . .
H36A H 0.1394 0.8436 0.8961 0.042 Uiso 1 1 calc R . . . .
H36B H 0.0799 0.8608 0.8023 0.042 Uiso 1 1 calc R . . . .
Cl1 Cl 0.21451(8) 0.36024(11) 0.64193(15) 0.0421(4) Uani 1 1 d . . . . .
O5 O 0.2572(3) 0.3932(4) 0.5518(6) 0.094(3) Uani 1 1 d . . . . .
O6 O 0.2554(3) 0.3504(4) 0.7451(5) 0.0700(18) Uani 1 1 d . . . . .
O7 O 0.1900(3) 0.2862(3) 0.6043(6) 0.0738(18) Uani 1 1 d . . . . .
O8 O 0.1534(3) 0.4068(3) 0.6652(5) 0.0519(14) Uani 1 1 d . . . . .
Cl2 Cl 0.04573(9) 0.09298(9) 0.14161(15) 0.0381(4) Uani 1 1 d . . . . .
O9 O 0.1178(3) 0.0790(3) 0.1082(6) 0.0721(17) Uani 1 1 d . . . . .
O10 O 0.0445(3) 0.1102(4) 0.2639(5) 0.0706(18) Uani 1 1 d . . . . .
O11 O 0.0036(3) 0.0270(3) 0.1182(6) 0.0777(19) Uani 1 1 d . . . . .
O12 O 0.0175(3) 0.1548(3) 0.0753(5) 0.0739(19) 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 N1 2.145(5) . ?
Co1 N2 2.077(5) . ?
Co1 N3 2.185(5) . ?
Co1 N4 2.150(5) . ?
Co1 N5 2.081(4) . ?
Co1 N6 2.151(5) . ?
O1 C2 1.480(7) . ?
O1 C3 1.323(7) . ?
O2 C16 1.334(7) . ?
O2 C17 1.468(7) . ?
O3 C20 1.479(7) . ?
O3 C21 1.326(7) . ?
O4 C34 1.322(7) . ?
O4 C35 1.480(8) . ?
N1 C1 1.488(7) . ?
N1 C3 1.268(7) . ?
N2 C4 1.326(7) . ?
N2 C15 1.355(7) . ?
N3 C16 1.292(7) . ?
N3 C18 1.488(8) . ?
N4 C19 1.490(7) . ?
N4 C21 1.287(7) . ?
N5 C22 1.329(7) . ?
N5 C33 1.339(7) . ?
N6 C34 1.296(7) . ?
N6 C36 1.456(8) . ?
C1 C2 1.517(9) . ?
C3 C4 1.489(7) . ?
C4 C5 1.384(8) . ?
C5 C6 1.415(7) . ?
C6 C7 1.487(8) . ?
C6 C14 1.390(8) . ?
C7 C8 1.391(8) . ?
C7 C13 1.405(8) . ?
C8 C9 1.384(8) . ?
C9 C10 1.411(8) . ?
C10 C11 1.509(8) . ?
C10 C12 1.369(9) . ?
C12 C13 1.383(8) . ?
C14 C15 1.382(7) . ?
C15 C16 1.462(8) . ?
C17 C18 1.531(8) . ?
C19 C20 1.525(8) . ?
C21 C22 1.487(7) . ?
C22 C23 1.399(7) . ?
C23 C24 1.407(8) . ?
C24 C25 1.491(7) . ?
C24 C32 1.387(8) . ?
C25 C26 1.391(8) . ?
C25 C31 1.405(7) . ?
C26 C27 1.392(7) . ?
C27 C28 1.384(8) . ?
C28 C29 1.525(7) . ?
C28 C30 1.402(8) . ?
C30 C31 1.382(7) . ?
C32 C33 1.389(7) . ?
C33 C34 1.471(8) . ?
C35 C36 1.530(9) . ?
Cl1 O5 1.427(6) . ?
Cl1 O6 1.415(5) . ?
Cl1 O7 1.444(5) . ?
Cl1 O8 1.436(5) . ?
Cl2 O9 1.432(5) . ?
Cl2 O10 1.424(5) . ?
Cl2 O11 1.429(5) . ?
Cl2 O12 1.426(5) . ?

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
N1 Co1 N3 149.60(18) . . ?
N1 Co1 N4 97.45(19) . . ?
N1 Co1 N6 92.84(18) . . ?
N2 Co1 N1 75.35(18) . . ?
N2 Co1 N3 75.23(18) . . ?
N2 Co1 N4 92.69(18) . . ?
N2 Co1 N5 161.2(2) . . ?
N2 Co1 N6 118.03(18) . . ?
N4 Co1 N3 91.36(18) . . ?
N4 Co1 N6 149.20(18) . . ?
N5 Co1 N1 91.63(18) . . ?
N5 Co1 N3 118.75(19) . . ?
N5 Co1 N4 75.38(18) . . ?
N5 Co1 N6 75.37(19) . . ?
N6 Co1 N3 94.27(18) . . ?
C3 O1 C2 104.9(4) . . ?
C16 O2 C17 105.6(4) . . ?
C21 O3 C20 104.7(4) . . ?
C34 O4 C35 104.7(5) . . ?
C1 N1 Co1 139.5(4) . . ?
C3 N1 Co1 114.3(4) . . ?
C3 N1 C1 106.0(5) . . ?
C4 N2 Co1 119.4(4) . . ?
C4 N2 C15 120.0(5) . . ?
C15 N2 Co1 119.5(4) . . ?
C16 N3 Co1 113.0(4) . . ?
C16 N3 C18 106.5(5) . . ?
C18 N3 Co1 140.5(4) . . ?
C19 N4 Co1 139.7(4) . . ?
C21 N4 Co1 114.5(4) . . ?
C21 N4 C19 105.7(5) . . ?
C22 N5 Co1 119.9(4) . . ?
C22 N5 C33 120.4(5) . . ?
C33 N5 Co1 119.2(4) . . ?
C34 N6 Co1 113.5(4) . . ?
C34 N6 C36 106.5(5) . . ?
C36 N6 Co1 139.9(4) . . ?
N1 C1 C2 104.2(5) . . ?
O1 C2 C1 104.3(5) . . ?
O1 C3 C4 119.9(5) . . ?
N1 C3 O1 120.5(5) . . ?
N1 C3 C4 119.6(5) . . ?
N2 C4 C3 110.3(5) . . ?
N2 C4 C5 122.3(5) . . ?
C5 C4 C3 127.3(5) . . ?
C4 C5 C6 118.6(5) . . ?
C5 C6 C7 120.6(5) . . ?
C14 C6 C5 118.1(5) . . ?
C14 C6 C7 121.3(5) . . ?
C8 C7 C6 121.7(5) . . ?
C8 C7 C13 118.5(5) . . ?
C13 C7 C6 119.8(5) . . ?
C9 C8 C7 120.8(5) . . ?
C8 C9 C10 120.8(6) . . ?
C9 C10 C11 120.7(6) . . ?
C12 C10 C9 117.4(6) . . ?
C12 C10 C11 121.8(6) . . ?
C10 C12 C13 122.8(6) . . ?
C12 C13 C7 119.5(6) . . ?
C15 C14 C6 119.8(5) . . ?
N2 C15 C14 121.1(5) . . ?
N2 C15 C16 110.4(5) . . ?
C14 C15 C16 128.5(5) . . ?
O2 C16 C15 120.2(5) . . ?
N3 C16 O2 119.2(5) . . ?
N3 C16 C15 120.6(5) . . ?
O2 C17 C18 105.0(5) . . ?
N3 C18 C17 103.8(5) . . ?
N4 C19 C20 104.1(5) . . ?
O3 C20 C19 104.9(5) . . ?
O3 C21 C22 120.5(5) . . ?
N4 C21 O3 120.4(5) . . ?
N4 C21 C22 119.1(5) . . ?
N5 C22 C21 110.6(5) . . ?
N5 C22 C23 122.0(5) . . ?
C23 C22 C21 127.3(5) . . ?
C22 C23 C24 118.1(5) . . ?
C23 C24 C25 119.8(5) . . ?
C32 C24 C23 118.6(5) . . ?
C32 C24 C25 121.5(5) . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 C31 118.6(5) . . ?
C31 C25 C24 120.9(5) . . ?
C25 C26 C27 120.4(6) . . ?
C28 C27 C26 121.4(6) . . ?
C27 C28 C29 120.7(6) . . ?
C27 C28 C30 117.9(5) . . ?
C30 C28 C29 121.4(5) . . ?
C31 C30 C28 121.3(5) . . ?
C30 C31 C25 120.3(5) . . ?
C24 C32 C33 119.7(5) . . ?
N5 C33 C32 121.2(5) . . ?
N5 C33 C34 110.5(5) . . ?
C32 C33 C34 128.2(5) . . ?
O4 C34 C33 120.5(5) . . ?
N6 C34 O4 119.7(5) . . ?
N6 C34 C33 119.8(5) . . ?
O4 C35 C36 104.3(5) . . ?
N6 C36 C35 104.4(5) . . ?
O5 Cl1 O7 109.4(5) . . ?
O5 Cl1 O8 110.7(4) . . ?
O6 Cl1 O5 109.8(4) . . ?
O6 Cl1 O7 108.0(4) . . ?
O6 Cl1 O8 110.7(4) . . ?
O8 Cl1 O7 108.1(3) . . ?
O10 Cl2 O9 108.1(4) . . ?
O10 Cl2 O11 110.2(4) . . ?
O10 Cl2 O12 110.4(4) . . ?
O11 Cl2 O9 109.9(4) . . ?
O12 Cl2 O9 110.1(4) . . ?
O12 Cl2 O11 108.1(3) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method acetonitrile/ether
_chemical_compound_source        no
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_5_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1477517'
_audit_update_record             
;
2016-05-02 deposited with the CCDC.
2017-09-27 downloaded from the CCDC.
;
_audit_creation_date             2016-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            Co(L4)2(ClO4)2
_chemical_name_systematic        5
_chemical_formula_moiety         'C40 H44 Co N8 O4, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C40 H48 Cl2 Co N8 O14'
_chemical_formula_weight         994.69
_chemical_absolute_configuration meso
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   25.736(3)
_cell_length_b                   75.453(7)
_cell_length_c                   9.3523(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18161(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    5651
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.907
_cell_measurement_theta_min      2.333
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0864 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.9003.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8272
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       93
_diffrn_reflns_limit_k_min       -92
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            34526
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.672
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                6299
_reflns_number_total             8535
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         8535
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1219P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1851
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cl1-O5 \\sim Cl1-O6 \\sim Cl1-O7 \\sim Cl1-O8
 with sigma of 0.01
 Cl2-O9 \\sim Cl2-O10 \\sim Cl2-O11 \\sim Cl2-O12
 with sigma of 0.01
 O9-O10 \\sim O10-O11 \\sim O11-O12 \\sim O12-O9
 with sigma of 0.02
 O5-O6 \\sim O6-O7 \\sim O7-O8 \\sim O8-O5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O13(H13A,H13B), O14(H14A,H14B)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C17(H17A,H17B), C24(H24A,H24B), C37(H37A,H37B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C27(H27), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.52284(3) 0.56695(2) 0.08072(10) 0.0356(2) Uani 1 1 d . . . . .
O1 O 0.50064(19) 0.52549(6) 0.3755(6) 0.0478(13) Uani 1 1 d . . . . .
O2 O 0.39605(19) 0.60154(7) 0.0423(6) 0.0492(13) Uani 1 1 d . . . . .
O3 O 0.5299(2) 0.53863(7) -0.3048(6) 0.0548(14) Uani 1 1 d . . . . .
O4 O 0.65824(18) 0.59553(7) 0.1824(6) 0.0475(12) Uani 1 1 d . . . . .
N1 N 0.5385(2) 0.54388(7) 0.2170(6) 0.0369(12) Uani 1 1 d . . . . .
N2 N 0.4583(2) 0.56525(7) 0.2110(6) 0.0349(12) Uani 1 1 d . . . . .
N3 N 0.4743(2) 0.58886(8) 0.0111(6) 0.0424(14) Uani 1 1 d . . . . .
N4 N 0.5010(2) 0.54983(7) -0.0970(6) 0.0403(13) Uani 1 1 d . . . . .
N5 N 0.5862(2) 0.56795(7) -0.0528(6) 0.0351(12) Uani 1 1 d . . . . .
N6 N 0.5780(2) 0.58371(7) 0.1938(7) 0.0413(13) Uani 1 1 d . . . . .
N7 N 0.2404(3) 0.56032(13) 0.6652(11) 0.080(3) Uani 1 1 d . . . . .
N8 N 0.8025(3) 0.57052(15) -0.5131(10) 0.081(3) Uani 1 1 d . . . . .
C1 C 0.6281(3) 0.53758(12) 0.2946(15) 0.080(3) Uani 1 1 d . . . . .
H1A H 0.6394 0.5469 0.2318 0.121 Uiso 1 1 calc GR . . . .
H1B H 0.6543 0.5285 0.2991 0.121 Uiso 1 1 calc GR . . . .
H1C H 0.6223 0.5423 0.3885 0.121 Uiso 1 1 calc GR . . . .
C2 C 0.5879(6) 0.52036(14) 0.0991(14) 0.105(4) Uani 1 1 d . . . . .
H2A H 0.5564 0.5200 0.0443 0.158 Uiso 1 1 calc GR . . . .
H2B H 0.5995 0.5085 0.1176 0.158 Uiso 1 1 calc GR . . . .
H2C H 0.6142 0.5266 0.0465 0.158 Uiso 1 1 calc GR . . . .
C3 C 0.5781(3) 0.52969(9) 0.2386(8) 0.0426(16) Uani 1 1 d . . . . .
C4 C 0.5531(3) 0.51831(12) 0.3543(14) 0.078(3) Uani 1 1 d . . . . .
H4A H 0.5514 0.5060 0.3241 0.094 Uiso 1 1 calc R . . . .
H4B H 0.5730 0.5190 0.4423 0.094 Uiso 1 1 calc R . . . .
C5 C 0.4995(3) 0.54015(8) 0.2953(8) 0.0373(15) Uani 1 1 d . . . . .
C6 C 0.4534(3) 0.55172(8) 0.3014(7) 0.0360(15) Uani 1 1 d . . . . .
C7 C 0.4096(3) 0.54969(10) 0.3842(8) 0.0451(17) Uani 1 1 d . . . . .
H7 H 0.4055 0.5397 0.4410 0.054 Uiso 1 1 calc R . . . .
C8 C 0.3715(3) 0.56291(9) 0.3819(8) 0.0413(16) Uani 1 1 d . . . . .
C9 C 0.3253(3) 0.56177(10) 0.4788(9) 0.0483(19) Uani 1 1 d . . . . .
C10 C 0.2974(3) 0.54622(13) 0.4957(12) 0.070(3) Uani 1 1 d . . . . .
H10 H 0.3064 0.5361 0.4450 0.083 Uiso 1 1 calc R . . . .
C11 C 0.2555(4) 0.54612(14) 0.5902(15) 0.083(3) Uani 1 1 d . . . . .
H11 H 0.2371 0.5356 0.6019 0.100 Uiso 1 1 calc R . . . .
C12 C 0.2677(3) 0.57463(15) 0.6478(10) 0.065(2) Uani 1 1 d . . . . .
H12 H 0.2586 0.5845 0.7021 0.078 Uiso 1 1 calc R . . . .
C13 C 0.3098(3) 0.57636(11) 0.5534(9) 0.054(2) Uani 1 1 d . . . . .
H13 H 0.3267 0.5872 0.5421 0.064 Uiso 1 1 calc R . . . .
C14 C 0.3774(3) 0.57684(9) 0.2849(8) 0.0414(16) Uani 1 1 d . . . . .
H14 H 0.3524 0.5857 0.2786 0.050 Uiso 1 1 calc R . . . .
C15 C 0.4203(2) 0.57730(8) 0.1998(7) 0.0357(14) Uani 1 1 d . . . . .
C16 C 0.4320(2) 0.58988(8) 0.0817(8) 0.0386(14) Uani 1 1 d . . . . .
C17 C 0.4147(3) 0.60732(11) -0.1011(10) 0.057(2) Uani 1 1 d . . . . .
H17A H 0.4089 0.6199 -0.1153 0.068 Uiso 1 1 calc R . . . .
H17B H 0.3975 0.6008 -0.1768 0.068 Uiso 1 1 calc R . . . .
C18 C 0.4721(3) 0.60314(10) -0.0972(9) 0.0506(19) Uani 1 1 d . . . . .
C19 C 0.5047(4) 0.61899(12) -0.0447(13) 0.075(3) Uani 1 1 d . . . . .
H19A H 0.4867 0.6248 0.0319 0.112 Uiso 1 1 calc GR . . . .
H19B H 0.5098 0.6272 -0.1220 0.112 Uiso 1 1 calc GR . . . .
H19C H 0.5377 0.6148 -0.0111 0.112 Uiso 1 1 calc GR . . . .
C20 C 0.4944(4) 0.59674(13) -0.2404(10) 0.071(3) Uani 1 1 d . . . . .
H20A H 0.5306 0.5940 -0.2290 0.107 Uiso 1 1 calc GR . . . .
H20B H 0.4904 0.6059 -0.3110 0.107 Uiso 1 1 calc GR . . . .
H20C H 0.4762 0.5863 -0.2709 0.107 Uiso 1 1 calc GR . . . .
C21 C 0.4374(5) 0.52653(15) -0.0363(11) 0.088(3) Uani 1 1 d . . . . .
H21A H 0.4662 0.5200 0.0024 0.132 Uiso 1 1 calc GR . . . .
H21B H 0.4126 0.5184 -0.0762 0.132 Uiso 1 1 calc GR . . . .
H21C H 0.4212 0.5333 0.0384 0.132 Uiso 1 1 calc GR . . . .
C22 C 0.4133(4) 0.55087(14) -0.2017(13) 0.075(3) Uani 1 1 d . . . . .
H22A H 0.4037 0.5588 -0.1260 0.112 Uiso 1 1 calc GR . . . .
H22B H 0.3837 0.5439 -0.2287 0.112 Uiso 1 1 calc GR . . . .
H22C H 0.4251 0.5576 -0.2826 0.112 Uiso 1 1 calc GR . . . .
C23 C 0.4565(3) 0.53880(10) -0.1509(9) 0.0461(17) Uani 1 1 d . . . . .
C24 C 0.4817(3) 0.52874(12) -0.2737(10) 0.058(2) Uani 1 1 d . . . . .
H24A H 0.4895 0.5166 -0.2459 0.070 Uiso 1 1 calc R . . . .
H24B H 0.4591 0.5285 -0.3566 0.070 Uiso 1 1 calc R . . . .
C25 C 0.5370(3) 0.54872(9) -0.1897(8) 0.0427(16) Uani 1 1 d . . . . .
C26 C 0.5870(2) 0.55808(8) -0.1733(8) 0.0369(14) Uani 1 1 d . . . . .
C27 C 0.6295(3) 0.55758(9) -0.2595(7) 0.0414(16) Uani 1 1 d . . . . .
H27 H 0.6300 0.5502 -0.3389 0.050 Uiso 1 1 calc R . . . .
C28 C 0.6726(3) 0.56822(9) -0.2286(8) 0.0417(16) Uani 1 1 d . . . . .
C29 C 0.7176(3) 0.56879(11) -0.3255(8) 0.0470(18) Uani 1 1 d . . . . .
C30 C 0.7378(4) 0.55350(13) -0.3870(11) 0.067(3) Uani 1 1 d . . . . .
H30 H 0.7235 0.5424 -0.3695 0.081 Uiso 1 1 calc R . . . .
C31 C 0.7808(4) 0.55572(17) -0.4765(12) 0.083(3) Uani 1 1 d . . . . .
H31 H 0.7953 0.5454 -0.5140 0.099 Uiso 1 1 calc R . . . .
C32 C 0.7823(3) 0.58493(15) -0.4569(11) 0.069(3) Uani 1 1 d . . . . .
H32 H 0.7969 0.5958 -0.4817 0.083 Uiso 1 1 calc R . . . .
C33 C 0.7405(3) 0.58498(12) -0.3625(10) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.7279 0.5956 -0.3248 0.066 Uiso 1 1 calc R . . . .
C34 C 0.6711(3) 0.57854(9) -0.1050(8) 0.0426(16) Uani 1 1 d . . . . .
H34 H 0.6988 0.5859 -0.0810 0.051 Uiso 1 1 calc R . . . .
C35 C 0.6270(3) 0.57763(8) -0.0180(7) 0.0348(14) Uani 1 1 d . . . . .
C36 C 0.6197(3) 0.58594(8) 0.1234(7) 0.0382(16) Uani 1 1 d . . . . .
C37 C 0.6417(3) 0.59742(12) 0.3319(10) 0.059(2) Uani 1 1 d . . . . .
H37A H 0.6482 0.6094 0.3660 0.071 Uiso 1 1 calc R . . . .
H37B H 0.6602 0.5891 0.3928 0.071 Uiso 1 1 calc R . . . .
C38 C 0.5831(3) 0.59334(9) 0.3313(9) 0.0470(16) Uani 1 1 d . . . . .
C39 C 0.5690(5) 0.58158(14) 0.4539(10) 0.084(3) Uani 1 1 d . . . . .
H39A H 0.5340 0.5774 0.4417 0.127 Uiso 1 1 calc GR . . . .
H39B H 0.5715 0.5881 0.5416 0.127 Uiso 1 1 calc GR . . . .
H39C H 0.5923 0.5717 0.4570 0.127 Uiso 1 1 calc GR . . . .
C40 C 0.5516(4) 0.61053(12) 0.3227(13) 0.075(3) Uani 1 1 d . . . . .
H40A H 0.5545 0.6154 0.2283 0.113 Uiso 1 1 calc GR . . . .
H40B H 0.5648 0.6189 0.3911 0.113 Uiso 1 1 calc GR . . . .
H40C H 0.5158 0.6081 0.3433 0.113 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.61210(12) 0.37603(4) 0.4598(3) 0.0854(8) Uani 1 1 d D . . . .
O9 O 0.6208(4) 0.35784(11) 0.441(2) 0.173(6) Uani 1 1 d D U . . .
O10 O 0.6598(4) 0.38331(12) 0.4157(15) 0.157(5) Uani 1 1 d D U . . .
O11 O 0.6016(8) 0.3742(3) 0.5963(12) 0.291(11) Uani 1 1 d D U . . .
O12 O 0.5755(5) 0.3806(2) 0.3598(15) 0.210(7) Uani 1 1 d D U . . .
Cl1 Cl 0.64964(12) 0.50191(4) 0.6751(3) 0.0871(8) Uani 1 1 d D . . . .
O5 O 0.6200(8) 0.5122(2) 0.7596(19) 0.278(11) Uani 1 1 d D U . . .
O6 O 0.6143(6) 0.49130(18) 0.603(2) 0.231(8) Uani 1 1 d D U . . .
O7 O 0.6814(5) 0.49106(16) 0.7489(15) 0.165(5) Uani 1 1 d D U . . .
O8 O 0.6727(5) 0.51202(19) 0.5746(16) 0.207(7) Uani 1 1 d D U . . .
O13 O 0.7079(6) 0.4966(3) 0.059(2) 0.235(9) Uani 1 1 d . . . . .
H13A H 0.7054 0.4906 -0.0302 0.352 Uiso 1 1 d R . . . .
H13B H 0.7390 0.4939 0.0701 0.352 Uiso 1 1 d R . . . .
O14 O 0.6487(7) 0.48677(19) 0.294(3) 0.253(10) Uani 1 1 d . . . . .
H14A H 0.6685 0.4850 0.2333 0.380 Uiso 1 1 d R . . . .
H14B H 0.6542 0.4870 0.3756 0.380 Uiso 1 1 d 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 N1 2.195(6) . ?
Co1 N2 2.065(6) . ?
Co1 N3 2.172(6) . ?
Co1 N4 2.179(6) . ?
Co1 N5 2.055(6) . ?
Co1 N6 2.176(6) . ?
O1 C4 1.468(10) . ?
O1 C5 1.337(8) . ?
O2 C16 1.328(8) . ?
O2 C17 1.490(10) . ?
O3 C24 1.476(10) . ?
O3 C25 1.331(9) . ?
O4 C36 1.345(8) . ?
O4 C37 1.469(10) . ?
N1 C3 1.491(9) . ?
N1 C5 1.275(9) . ?
N2 C6 1.331(8) . ?
N2 C15 1.338(8) . ?
N3 C16 1.276(9) . ?
N3 C18 1.480(9) . ?
N4 C23 1.502(9) . ?
N4 C25 1.273(9) . ?
N5 C26 1.351(9) . ?
N5 C35 1.320(9) . ?
N6 C36 1.270(9) . ?
N6 C38 1.483(10) . ?
N7 C11 1.339(15) . ?
N7 C12 1.298(13) . ?
N8 C31 1.295(14) . ?
N8 C32 1.316(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C3 1.511(12) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C3 1.504(13) . ?
C3 C4 1.524(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.475(10) . ?
C6 C7 1.374(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.400(10) . ?
C8 C9 1.498(10) . ?
C8 C14 1.396(10) . ?
C9 C10 1.384(12) . ?
C9 C13 1.363(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.404(11) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.361(10) . ?
C15 C16 1.488(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.509(11) . ?
C18 C19 1.542(13) . ?
C18 C20 1.536(12) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C23 1.499(12) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C23 1.514(13) . ?
C23 C24 1.522(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.474(10) . ?
C26 C27 1.360(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.400(10) . ?
C28 C29 1.471(10) . ?
C28 C34 1.394(10) . ?
C29 C30 1.389(12) . ?
C29 C33 1.399(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.398(13) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.393(11) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.398(9) . ?
C35 C36 1.476(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.540(11) . ?
C38 C39 1.495(13) . ?
C38 C40 1.532(11) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
Cl2 O9 1.402(9) . ?
Cl2 O10 1.406(9) . ?
Cl2 O11 1.312(10) . ?
Cl2 O12 1.372(9) . ?
Cl1 O5 1.347(10) . ?
Cl1 O6 1.387(9) . ?
Cl1 O7 1.347(9) . ?
Cl1 O8 1.348(9) . ?
O13 H13A 0.9545 . ?
O13 H13B 0.8333 . ?
O14 H14A 0.7733 . ?
O14 H14B 0.7809 . ?

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 75.9(2) . . ?
N2 Co1 N3 76.2(2) . . ?
N2 Co1 N4 101.9(2) . . ?
N2 Co1 N6 105.9(2) . . ?
N3 Co1 N1 152.1(2) . . ?
N3 Co1 N4 94.2(2) . . ?
N3 Co1 N6 94.5(2) . . ?
N4 Co1 N1 91.2(2) . . ?
N5 Co1 N1 103.6(2) . . ?
N5 Co1 N2 178.1(2) . . ?
N5 Co1 N3 104.3(2) . . ?
N5 Co1 N4 76.3(2) . . ?
N5 Co1 N6 75.9(2) . . ?
N6 Co1 N1 93.3(2) . . ?
N6 Co1 N4 152.1(2) . . ?
C5 O1 C4 104.4(6) . . ?
C16 O2 C17 102.6(5) . . ?
C25 O3 C24 104.2(6) . . ?
C36 O4 C37 103.3(6) . . ?
C3 N1 Co1 140.7(4) . . ?
C5 N1 Co1 111.3(4) . . ?
C5 N1 C3 107.6(5) . . ?
C6 N2 Co1 119.9(4) . . ?
C6 N2 C15 120.1(6) . . ?
C15 N2 Co1 120.0(4) . . ?
C16 N3 Co1 112.4(4) . . ?
C16 N3 C18 106.1(6) . . ?
C18 N3 Co1 141.4(4) . . ?
C23 N4 Co1 141.4(5) . . ?
C25 N4 Co1 111.7(5) . . ?
C25 N4 C23 106.9(6) . . ?
C26 N5 Co1 119.9(4) . . ?
C35 N5 Co1 120.1(4) . . ?
C35 N5 C26 119.9(6) . . ?
C36 N6 Co1 112.1(5) . . ?
C36 N6 C38 108.0(6) . . ?
C38 N6 Co1 139.8(4) . . ?
C12 N7 C11 116.3(8) . . ?
C31 N8 C32 115.8(8) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
N1 C3 C1 110.2(6) . . ?
N1 C3 C2 109.5(7) . . ?
N1 C3 C4 102.2(6) . . ?
C1 C3 C4 109.6(8) . . ?
C2 C3 C1 110.0(9) . . ?
C2 C3 C4 115.0(8) . . ?
O1 C4 C3 106.0(6) . . ?
O1 C4 H4A 110.5 . . ?
O1 C4 H4B 110.5 . . ?
C3 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
O1 C5 C6 119.0(6) . . ?
N1 C5 O1 119.2(6) . . ?
N1 C5 C6 121.7(6) . . ?
N2 C6 C5 110.7(6) . . ?
N2 C6 C7 121.4(6) . . ?
C7 C6 C5 127.9(6) . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.1(6) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C9 120.5(6) . . ?
C14 C8 C7 118.0(6) . . ?
C14 C8 C9 121.5(6) . . ?
C10 C9 C8 121.9(8) . . ?
C13 C9 C8 119.7(7) . . ?
C13 C9 C10 118.3(7) . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.5(9) . . ?
C11 C10 H10 120.7 . . ?
N7 C11 C10 123.6(9) . . ?
N7 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N7 C12 H12 117.5 . . ?
N7 C12 C13 125.0(9) . . ?
C13 C12 H12 117.5 . . ?
C9 C13 C12 118.2(8) . . ?
C9 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C8 C14 H14 120.4 . . ?
C15 C14 C8 119.2(6) . . ?
C15 C14 H14 120.4 . . ?
N2 C15 C14 121.9(6) . . ?
N2 C15 C16 110.1(5) . . ?
C14 C15 C16 127.9(6) . . ?
O2 C16 C15 119.2(6) . . ?
N3 C16 O2 119.4(6) . . ?
N3 C16 C15 121.2(6) . . ?
O2 C17 H17A 111.1 . . ?
O2 C17 H17B 111.1 . . ?
O2 C17 C18 103.4(6) . . ?
H17A C17 H17B 109.0 . . ?
C18 C17 H17A 111.1 . . ?
C18 C17 H17B 111.1 . . ?
N3 C18 C17 101.9(5) . . ?
N3 C18 C19 109.0(7) . . ?
N3 C18 C20 110.7(6) . . ?
C17 C18 C19 112.2(7) . . ?
C17 C18 C20 114.3(8) . . ?
C20 C18 C19 108.5(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
N4 C23 C22 109.3(6) . . ?
N4 C23 C24 101.8(6) . . ?
C21 C23 N4 110.6(7) . . ?
C21 C23 C22 110.8(8) . . ?
C21 C23 C24 111.8(7) . . ?
C22 C23 C24 112.1(8) . . ?
O3 C24 C23 104.8(6) . . ?
O3 C24 H24A 110.8 . . ?
O3 C24 H24B 110.8 . . ?
C23 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
O3 C25 C26 118.6(6) . . ?
N4 C25 O3 119.2(7) . . ?
N4 C25 C26 122.2(6) . . ?
N5 C26 C25 109.8(6) . . ?
N5 C26 C27 121.4(6) . . ?
C27 C26 C25 128.8(7) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(7) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.9(7) . . ?
C34 C28 C27 118.0(6) . . ?
C34 C28 C29 121.1(7) . . ?
C30 C29 C28 121.6(7) . . ?
C30 C29 C33 117.8(8) . . ?
C33 C29 C28 120.5(7) . . ?
C29 C30 H30 121.8 . . ?
C29 C30 C31 116.3(9) . . ?
C31 C30 H30 121.8 . . ?
N8 C31 C30 127.2(10) . . ?
N8 C31 H31 116.4 . . ?
C30 C31 H31 116.4 . . ?
N8 C32 H32 117.9 . . ?
N8 C32 C33 124.2(9) . . ?
C33 C32 H32 117.9 . . ?
C29 C33 H33 120.7 . . ?
C32 C33 C29 118.6(8) . . ?
C32 C33 H33 120.7 . . ?
C28 C34 H34 120.7 . . ?
C28 C34 C35 118.6(6) . . ?
C35 C34 H34 120.7 . . ?
N5 C35 C34 122.0(6) . . ?
N5 C35 C36 110.8(6) . . ?
C34 C35 C36 127.2(6) . . ?
O4 C36 C35 120.2(6) . . ?
N6 C36 O4 118.8(6) . . ?
N6 C36 C35 121.0(6) . . ?
O4 C37 H37A 110.7 . . ?
O4 C37 H37B 110.7 . . ?
O4 C37 C38 105.1(7) . . ?
H37A C37 H37B 108.8 . . ?
C38 C37 H37A 110.7 . . ?
C38 C37 H37B 110.7 . . ?
N6 C38 C37 100.8(6) . . ?
N6 C38 C39 110.6(6) . . ?
N6 C38 C40 108.8(7) . . ?
C39 C38 C37 110.8(8) . . ?
C39 C38 C40 114.5(8) . . ?
C40 C38 C37 110.4(7) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O9 Cl2 O10 101.9(7) . . ?
O11 Cl2 O9 93.0(12) . . ?
O11 Cl2 O10 120.3(10) . . ?
O11 Cl2 O12 123.3(11) . . ?
O12 Cl2 O9 105.7(9) . . ?
O12 Cl2 O10 107.5(9) . . ?
O5 Cl1 O6 104.4(10) . . ?
O5 Cl1 O7 113.3(11) . . ?
O5 Cl1 O8 109.3(9) . . ?
O7 Cl1 O6 107.3(8) . . ?
O7 Cl1 O8 115.7(8) . . ?
O8 Cl1 O6 106.0(11) . . ?
H13A O13 H13B 93.1 . . ?
H14A O14 H14B 126.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C3 C1 68.1(10) . . . . ?
Co1 N1 C3 C2 -53.0(11) . . . . ?
Co1 N1 C3 C4 -175.4(7) . . . . ?
Co1 N1 C5 O1 174.0(5) . . . . ?
Co1 N1 C5 C6 -6.9(8) . . . . ?
Co1 N2 C6 C5 2.8(7) . . . . ?
Co1 N2 C6 C7 -176.6(5) . . . . ?
Co1 N2 C15 C14 -179.0(5) . . . . ?
Co1 N2 C15 C16 3.1(8) . . . . ?
Co1 N3 C16 O2 -173.6(5) . . . . ?
Co1 N3 C16 C15 1.5(9) . . . . ?
Co1 N3 C18 C17 158.4(7) . . . . ?
Co1 N3 C18 C19 -82.9(10) . . . . ?
Co1 N3 C18 C20 36.4(12) . . . . ?
Co1 N4 C23 C21 -50.7(11) . . . . ?
Co1 N4 C23 C22 71.6(10) . . . . ?
Co1 N4 C23 C24 -169.7(6) . . . . ?
Co1 N4 C25 O3 179.5(5) . . . . ?
Co1 N4 C25 C26 0.3(8) . . . . ?
Co1 N5 C26 C25 3.6(7) . . . . ?
Co1 N5 C26 C27 -175.9(5) . . . . ?
Co1 N5 C35 C34 179.4(5) . . . . ?
Co1 N5 C35 C36 2.4(7) . . . . ?
Co1 N6 C36 O4 -177.7(5) . . . . ?
Co1 N6 C36 C35 -0.2(8) . . . . ?
Co1 N6 C38 C37 165.7(6) . . . . ?
Co1 N6 C38 C39 48.4(11) . . . . ?
Co1 N6 C38 C40 -78.2(9) . . . . ?
O1 C5 C6 N2 -177.7(6) . . . . ?
O1 C5 C6 C7 1.7(11) . . . . ?
O2 C17 C18 N3 24.7(8) . . . . ?
O2 C17 C18 C19 -91.8(8) . . . . ?
O2 C17 C18 C20 144.1(7) . . . . ?
O3 C25 C26 N5 178.3(6) . . . . ?
O3 C25 C26 C27 -2.2(11) . . . . ?
O4 C37 C38 N6 19.0(8) . . . . ?
O4 C37 C38 C39 136.1(7) . . . . ?
O4 C37 C38 C40 -96.0(8) . . . . ?
N1 C3 C4 O1 6.4(10) . . . . ?
N1 C5 C6 N2 3.2(9) . . . . ?
N1 C5 C6 C7 -177.5(7) . . . . ?
N2 C6 C7 C8 -5.3(11) . . . . ?
N2 C15 C16 O2 172.0(6) . . . . ?
N2 C15 C16 N3 -3.0(10) . . . . ?
N4 C23 C24 O3 -16.8(8) . . . . ?
N4 C25 C26 N5 -2.5(9) . . . . ?
N4 C25 C26 C27 177.0(7) . . . . ?
N5 C26 C27 C28 -3.8(10) . . . . ?
N5 C35 C36 O4 176.1(6) . . . . ?
N5 C35 C36 N6 -1.4(9) . . . . ?
N7 C12 C13 C9 -3.4(14) . . . . ?
N8 C32 C33 C29 -0.8(15) . . . . ?
C1 C3 C4 O1 123.3(8) . . . . ?
C2 C3 C4 O1 -112.1(9) . . . . ?
C3 N1 C5 O1 -0.2(9) . . . . ?
C3 N1 C5 C6 178.9(6) . . . . ?
C4 O1 C5 N1 4.5(10) . . . . ?
C4 O1 C5 C6 -174.6(8) . . . . ?
C5 O1 C4 C3 -6.6(10) . . . . ?
C5 N1 C3 C1 -120.5(8) . . . . ?
C5 N1 C3 C2 118.4(9) . . . . ?
C5 N1 C3 C4 -4.0(8) . . . . ?
C5 C6 C7 C8 175.4(7) . . . . ?
C6 N2 C15 C14 4.1(10) . . . . ?
C6 N2 C15 C16 -173.8(6) . . . . ?
C6 C7 C8 C9 -175.5(7) . . . . ?
C6 C7 C8 C14 5.9(11) . . . . ?
C7 C8 C9 C10 -45.7(12) . . . . ?
C7 C8 C9 C13 134.1(8) . . . . ?
C7 C8 C14 C15 -1.7(11) . . . . ?
C8 C9 C10 C11 178.6(9) . . . . ?
C8 C9 C13 C12 -177.3(7) . . . . ?
C8 C14 C15 N2 -3.3(11) . . . . ?
C8 C14 C15 C16 174.1(7) . . . . ?
C9 C8 C14 C15 179.7(7) . . . . ?
C9 C10 C11 N7 0.6(17) . . . . ?
C10 C9 C13 C12 2.5(12) . . . . ?
C11 N7 C12 C13 2.7(16) . . . . ?
C12 N7 C11 C10 -1.2(17) . . . . ?
C13 C9 C10 C11 -1.3(14) . . . . ?
C14 C8 C9 C10 132.9(9) . . . . ?
C14 C8 C9 C13 -47.3(11) . . . . ?
C14 C15 C16 O2 -5.6(11) . . . . ?
C14 C15 C16 N3 179.3(7) . . . . ?
C15 N2 C6 C5 179.7(6) . . . . ?
C15 N2 C6 C7 0.3(10) . . . . ?
C16 O2 C17 C18 -22.6(8) . . . . ?
C16 N3 C18 C17 -18.4(8) . . . . ?
C16 N3 C18 C19 100.3(8) . . . . ?
C16 N3 C18 C20 -140.4(8) . . . . ?
C17 O2 C16 N3 12.3(9) . . . . ?
C17 O2 C16 C15 -162.9(7) . . . . ?
C18 N3 C16 O2 4.3(9) . . . . ?
C18 N3 C16 C15 179.3(7) . . . . ?
C21 C23 C24 O3 -134.9(8) . . . . ?
C22 C23 C24 O3 100.0(8) . . . . ?
C23 N4 C25 O3 -1.4(9) . . . . ?
C23 N4 C25 C26 179.4(6) . . . . ?
C24 O3 C25 N4 -10.0(9) . . . . ?
C24 O3 C25 C26 169.2(6) . . . . ?
C25 O3 C24 C23 16.4(8) . . . . ?
C25 N4 C23 C21 130.6(8) . . . . ?
C25 N4 C23 C22 -107.1(8) . . . . ?
C25 N4 C23 C24 11.7(8) . . . . ?
C25 C26 C27 C28 176.8(7) . . . . ?
C26 N5 C35 C34 2.3(10) . . . . ?
C26 N5 C35 C36 -174.7(6) . . . . ?
C26 C27 C28 C29 -175.9(7) . . . . ?
C26 C27 C28 C34 2.8(11) . . . . ?
C27 C28 C29 C30 -42.9(12) . . . . ?
C27 C28 C29 C33 134.9(8) . . . . ?
C27 C28 C34 C35 0.5(10) . . . . ?
C28 C29 C30 C31 -179.7(9) . . . . ?
C28 C29 C33 C32 -178.7(8) . . . . ?
C28 C34 C35 N5 -3.1(10) . . . . ?
C28 C34 C35 C36 173.3(6) . . . . ?
C29 C28 C34 C35 179.2(7) . . . . ?
C29 C30 C31 N8 -3.1(18) . . . . ?
C30 C29 C33 C32 -0.8(13) . . . . ?
C31 N8 C32 C33 0.6(16) . . . . ?
C32 N8 C31 C30 1.5(18) . . . . ?
C33 C29 C30 C31 2.5(14) . . . . ?
C34 C28 C29 C30 138.5(9) . . . . ?
C34 C28 C29 C33 -43.7(11) . . . . ?
C34 C35 C36 O4 -0.6(10) . . . . ?
C34 C35 C36 N6 -178.2(7) . . . . ?
C35 N5 C26 C25 -179.3(6) . . . . ?
C35 N5 C26 C27 1.2(9) . . . . ?
C36 O4 C37 C38 -18.6(8) . . . . ?
C36 N6 C38 C37 -12.8(8) . . . . ?
C36 N6 C38 C39 -130.1(8) . . . . ?
C36 N6 C38 C40 103.4(8) . . . . ?
C37 O4 C36 N6 11.7(8) . . . . ?
C37 O4 C36 C35 -165.9(6) . . . . ?
C38 N6 C36 O4 1.2(8) . . . . ?
C38 N6 C36 C35 178.8(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method acetonitrile/ether
_chemical_compound_source        no
_exptl_crystal_preparation       'Magnetic properties'
