# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
# 
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data_L2
_database_code_depnum_ccdc_archive 'CCDC 1902895'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun'
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-03-13 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;
_audit_creation_date             2018-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 N6'
_chemical_formula_sum            'C48 H50 N6'
_chemical_formula_weight         710.94
_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'

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

_cell_length_a                   7.6983(15)
_cell_length_b                   11.726(2)
_cell_length_c                   11.813(2)
_cell_angle_alpha                84.30(3)
_cell_angle_beta                 80.53(3)
_cell_angle_gamma                78.47(3)
_cell_volume                     1028.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2833
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.4533
_cell_measurement_theta_min      1.7519
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14754
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_min         1.752
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_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                3719
_reflns_number_total             4664
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4664
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.1107
_refine_ls_restrained_S_all      1.269
_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)+(0.0436P)²+0.7006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2069
_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
 C22-C21 = C22a-C21a
 1.54 with sigma of 0.01
 C21-C20 = C21a-C20
 1.51 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C22 \\sim C22a \\sim C21a \\sim C21: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(C22a) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21a) \\sim Ueq, Uanis(C21)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C22)=Sof(H22d)=Sof(H22e)=Sof(H22f)=Sof(C21)=Sof(H21c)=Sof(H21d)=1-FVAR(1)
 Sof(C21a)=Sof(H21a)=Sof(H21b)=Sof(C22a)=Sof(H22a)=Sof(H22b)=Sof(H22c)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C21a(H21a,H21b), C23(H23a,H23b), C21(H21c,H21d)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C5(H5), C14(H14), C12(H12), C17(H17), C11(H11), C18(H18),
 C19(H19)
5.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C9(H9a,H9b,H9c), C24(H24a,H24b,H24c), C22a(H22a,H22b,H22c),
 C22(H22d,H22e,H22f)
;
_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
N2 N 0.7076(3) 0.61307(19) 0.2932(2) 0.0383(6) Uani 1 1 d . . . . .
N1 N 0.5180(3) 0.41305(19) 0.1678(2) 0.0384(6) Uani 1 1 d . . . . .
N3 N 0.9275(4) 0.8442(2) 0.3245(2) 0.0552(8) Uani 1 1 d . . . . .
C7 C 0.7661(4) 0.7147(2) 0.2663(2) 0.0368(6) Uani 1 1 d . . . . .
C2 C 0.5708(4) 0.4586(2) 0.2469(2) 0.0371(6) Uani 1 1 d . . . . .
C3 C 0.6251(4) 0.5750(2) 0.2161(2) 0.0357(6) Uani 1 1 d . . . . .
C15 C 0.4513(4) 0.3061(2) 0.1934(2) 0.0376(7) Uani 1 1 d . . . . .
C6 C 0.7403(4) 0.7815(2) 0.1648(3) 0.0420(7) Uani 1 1 d . . . . .
H6 H 0.782130 0.851404 0.148786 0.050 Uiso 1 1 calc R . . . .
C4 C 0.5928(4) 0.6382(2) 0.1133(3) 0.0429(7) Uani 1 1 d . . . . .
H4 H 0.532637 0.610527 0.062828 0.051 Uiso 1 1 calc R . . . .
C8 C 0.8663(4) 0.7500(2) 0.3512(2) 0.0402(7) Uani 1 1 d . . . . .
C5 C 0.6518(4) 0.7431(3) 0.0876(3) 0.0468(8) Uani 1 1 d . . . . .
H5 H 0.632118 0.787032 0.019404 0.056 Uiso 1 1 calc R . . . .
C13 C 0.9483(4) 0.9783(3) 0.4654(3) 0.0440(8) Uani 1 1 d . . . . .
C16 C 0.2666(4) 0.3139(3) 0.2276(2) 0.0417(7) Uani 1 1 d . . . . .
C10 C 1.0317(5) 0.8825(3) 0.3977(3) 0.0480(8) Uani 1 1 d . . . . .
C1 C 0.5808(5) 0.4059(3) 0.3668(3) 0.0534(9) Uani 1 1 d . . . . .
H1A H 0.486240 0.447982 0.418955 0.080 Uiso 1 1 calc GR . . . .
H1B H 0.694551 0.410215 0.387749 0.080 Uiso 1 1 calc GR . . . .
H1C H 0.568092 0.325779 0.370740 0.080 Uiso 1 1 calc GR . . . .
C14 C 0.7643(5) 1.0309(3) 0.4669(3) 0.0529(9) Uani 1 1 d . . . . .
H14 H 0.695170 1.003738 0.421702 0.063 Uiso 1 1 calc R . . . .
C20 C 0.5663(4) 0.1993(3) 0.1756(3) 0.0524(9) Uani 1 1 d D . . . .
C12 C 1.3110(5) 0.8784(3) 0.4649(3) 0.0550(9) Uani 1 1 d . . . . .
H12 H 1.431473 0.845035 0.463447 0.066 Uiso 1 1 calc R . . . .
C17 C 0.2003(5) 0.2106(3) 0.2453(3) 0.0549(9) Uani 1 1 d . . . . .
H17 H 0.078314 0.213346 0.269268 0.066 Uiso 1 1 calc R . . . .
C11 C 1.2079(5) 0.8358(3) 0.3977(3) 0.0566(9) Uani 1 1 d . . . . .
H11 H 1.261082 0.774331 0.352089 0.068 Uiso 1 1 calc R . . . .
C9 C 0.8865(5) 0.6745(3) 0.4592(3) 0.0560(9) Uani 1 1 d . . . . .
H9A H 0.942097 0.711523 0.508818 0.084 Uiso 1 1 calc GR . . . .
H9B H 0.959953 0.600448 0.440940 0.084 Uiso 1 1 calc GR . . . .
H9C H 0.770618 0.663065 0.497382 0.084 Uiso 1 1 calc GR . . . .
C18 C 0.3111(6) 0.1047(3) 0.2282(3) 0.0669(11) Uani 1 1 d . . . . .
H18 H 0.263762 0.036715 0.239273 0.080 Uiso 1 1 calc R . . . .
C19 C 0.4908(6) 0.0989(3) 0.1949(4) 0.0687(11) Uani 1 1 d . . . . .
H19 H 0.564812 0.026395 0.184806 0.082 Uiso 1 1 calc R . . . .
C24 C 0.1057(5) 0.4911(3) 0.1255(3) 0.0683(11) Uani 1 1 d . . . . .
H24A H 0.216332 0.503841 0.079993 0.102 Uiso 1 1 calc GR . . . .
H24B H 0.026502 0.564655 0.137434 0.102 Uiso 1 1 calc GR . . . .
H24C H 0.050745 0.443187 0.086188 0.102 Uiso 1 1 calc GR . . . .
C21A C 0.7672(8) 0.1822(8) 0.1542(7) 0.064(2) Uani 0.629(9) 1 d D U P A 1
H21A H 0.820128 0.109482 0.192316 0.077 Uiso 0.629(9) 1 calc R . P A 1
H21B H 0.808036 0.245969 0.181873 0.077 Uiso 0.629(9) 1 calc R . P A 1
C23 C 0.1430(4) 0.4300(3) 0.2414(3) 0.0521(8) Uani 1 1 d . . . . .
H23A H 0.196566 0.479141 0.281491 0.063 Uiso 1 1 calc R . . . .
H23B H 0.030745 0.418513 0.287737 0.063 Uiso 1 1 calc R . . . .
C22A C 0.8168(10) 0.1796(9) 0.0234(7) 0.118(4) Uani 0.629(9) 1 d D U P A 1
H22A H 0.767888 0.253531 -0.012405 0.178 Uiso 0.629(9) 1 calc GR . P A 1
H22B H 0.768744 0.119115 -0.002712 0.178 Uiso 0.629(9) 1 calc GR . P A 1
H22C H 0.944923 0.164552 0.003432 0.178 Uiso 0.629(9) 1 calc GR . P A 1
C22 C 0.8945(14) 0.0999(8) 0.0825(11) 0.070(4) Uani 0.371(9) 1 d D U P A 2
H22D H 0.868349 0.069903 0.015747 0.105 Uiso 0.371(9) 1 calc GR . P A 2
H22E H 0.889950 0.041924 0.145798 0.105 Uiso 0.371(9) 1 calc GR . P A 2
H22F H 1.012115 0.118928 0.066583 0.105 Uiso 0.371(9) 1 calc GR . P A 2
C21 C 0.7557(11) 0.2098(10) 0.1135(11) 0.058(4) Uani 0.371(9) 1 d D U P A 2
H21C H 0.741340 0.257778 0.042714 0.070 Uiso 0.371(9) 1 calc R . P A 2
H21D H 0.807447 0.252856 0.161205 0.070 Uiso 0.371(9) 1 calc R . 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
N2 C7 1.348(3) . ?
N2 C3 1.347(3) . ?
N1 C2 1.279(3) . ?
N1 C15 1.435(3) . ?
N3 C8 1.277(4) . ?
N3 C10 1.429(4) . ?
C7 C6 1.386(4) . ?
C7 C8 1.496(4) . ?
C2 C3 1.501(4) . ?
C2 C1 1.495(4) . ?
C3 C4 1.390(4) . ?
C15 C16 1.399(4) . ?
C15 C20 1.395(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.381(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(4) . ?
C8 C9 1.490(4) . ?
C5 H5 0.9300 . ?
C13 C13 1.422(5) 2_776 ?
C13 C10 1.425(5) . ?
C13 C14 1.425(5) . ?
C16 C17 1.391(4) . ?
C16 C23 1.503(4) . ?
C10 C11 1.357(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C12 1.373(5) 2_776 ?
C20 C19 1.397(4) . ?
C20 C21A 1.502(6) . ?
C20 C21 1.543(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.397(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(5) . ?
C11 H11 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.364(6) . ?
C19 H19 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C23 1.523(4) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C21A C22A 1.531(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C22 H22D 0.9600 . ?
C22 H22E 0.9600 . ?
C22 H22F 0.9600 . ?
C22 C21 1.534(9) . ?
C21 H21C 0.9700 . ?
C21 H21D 0.9700 . ?

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
C3 N2 C7 117.8(2) . . ?
C2 N1 C15 119.7(2) . . ?
C8 N3 C10 120.5(3) . . ?
N2 C7 C6 122.5(3) . . ?
N2 C7 C8 116.0(2) . . ?
C6 C7 C8 121.5(2) . . ?
N1 C2 C3 116.7(3) . . ?
N1 C2 C1 125.4(3) . . ?
C1 C2 C3 117.9(2) . . ?
N2 C3 C2 116.0(2) . . ?
N2 C3 C4 122.7(3) . . ?
C4 C3 C2 121.3(2) . . ?
C16 C15 N1 117.7(3) . . ?
C20 C15 N1 120.3(3) . . ?
C20 C15 C16 121.8(3) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 C7 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.7 . . ?
N3 C8 C7 116.4(3) . . ?
N3 C8 C9 125.2(3) . . ?
C9 C8 C7 118.4(2) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C13 C13 C10 118.9(4) 2_776 . ?
C13 C13 C14 118.9(4) 2_776 . ?
C10 C13 C14 122.2(3) . . ?
C15 C16 C23 121.3(3) . . ?
C17 C16 C15 117.7(3) . . ?
C17 C16 C23 120.9(3) . . ?
C13 C10 N3 117.8(3) . . ?
C11 C10 N3 121.8(3) . . ?
C11 C10 C13 120.3(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C13 C14 H14 120.0 . . ?
C12 C14 C13 120.1(3) 2_776 . ?
C12 C14 H14 120.0 2_776 . ?
C15 C20 C19 117.5(3) . . ?
C15 C20 C21A 124.8(4) . . ?
C15 C20 C21 114.1(5) . . ?
C19 C20 C21A 117.0(5) . . ?
C19 C20 C21 127.2(5) . . ?
C14 C12 H12 119.7 2_776 . ?
C14 C12 C11 120.5(3) 2_776 . ?
C11 C12 H12 119.7 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 H19 119.2 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C20 C21A H21A 110.8 . . ?
C20 C21A H21B 110.8 . . ?
C20 C21A C22A 104.8(5) . . ?
H21A C21A H21B 108.9 . . ?
C22A C21A H21A 110.8 . . ?
C22A C21A H21B 110.8 . . ?
C16 C23 C24 111.6(3) . . ?
C16 C23 H23A 109.3 . . ?
C16 C23 H23B 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C21 C22 H22D 109.5 . . ?
C21 C22 H22E 109.5 . . ?
C21 C22 H22F 109.5 . . ?
C20 C21 H21C 107.3 . . ?
C20 C21 H21D 107.3 . . ?
C22 C21 C20 120.2(9) . . ?
C22 C21 H21C 107.3 . . ?
C22 C21 H21D 107.3 . . ?
H21C C21 H21D 106.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co5
_database_code_depnum_ccdc_archive 'CCDC 1902897'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun'
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-03-13 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;
_audit_creation_date             2018-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H54 Cl4 Co2 N6, 2(C3 H7 N O)'
_chemical_formula_sum            'C56 H68 Cl4 Co2 N8 O2'
_chemical_formula_weight         1144.84
_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                   11.308(2)
_cell_length_b                   16.960(3)
_cell_length_c                   14.939(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.13(3)
_cell_angle_gamma                90
_cell_volume                     2801.1(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7999
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4759
_cell_measurement_theta_min      1.3942
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86426
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.86426
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38491
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         1.840
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'multiwire proportional'
_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                5818
_reflns_number_total             6428
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.1034
_refine_ls_restrained_S_all      1.372
_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)+(0.0262P)²+5.9429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1674
_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:
 C24(H24a,H24b), C21(H21a,H21b)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C19(H19), C11(H11), C6(H6), C12(H12), C4(H4), C17(H17), C14(H14),
 C28(H28)
2.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C1(H1a,H1b,H1c), C23(H23a,H23b,H23c), C22(H22a,H22b,H22c),
 C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C27(H27a,H27b,H27c)
;
_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 0.41259(6) 0.22275(4) 0.15464(4) 0.02929(17) Uani 1 1 d . . . . .
Cl1 Cl 0.39966(14) 0.10600(7) 0.22513(9) 0.0468(3) Uani 1 1 d . . . . .
Cl2 Cl 0.59679(12) 0.27913(9) 0.16552(9) 0.0493(4) Uani 1 1 d . . . . .
N2 N 0.2813(3) 0.2808(2) 0.0653(2) 0.0270(8) Uani 1 1 d . . . . .
N3 N 0.4151(3) 0.1706(2) 0.0200(2) 0.0292(8) Uani 1 1 d . . . . .
N1 N 0.3266(3) 0.2989(2) 0.2422(2) 0.0301(8) Uani 1 1 d . . . . .
C13 C 0.4579(4) 0.0301(3) 0.0038(3) 0.0260(9) Uani 1 1 d . . . . .
C7 C 0.2641(4) 0.2657(3) -0.0252(3) 0.0281(9) Uani 1 1 d . . . . .
C8 C 0.3469(4) 0.2044(3) -0.0486(3) 0.0300(10) Uani 1 1 d . . . . .
C3 C 0.2116(4) 0.3340(3) 0.0968(3) 0.0296(10) Uani 1 1 d . . . . .
C10 C 0.4980(4) 0.1094(3) 0.0075(3) 0.0298(10) Uani 1 1 d . . . . .
C2 C 0.2397(4) 0.3422(3) 0.1995(3) 0.0310(10) Uani 1 1 d . . . . .
C5 C 0.1009(4) 0.3577(3) -0.0547(3) 0.0371(11) Uani 1 1 d . . . . .
H5 H 0.038962 0.383107 -0.095243 0.045 Uiso 1 1 calc R . . . .
C19 C 0.4913(5) 0.3417(3) 0.4798(3) 0.0426(13) Uani 1 1 d . . . . .
H19 H 0.553705 0.373699 0.510274 0.051 Uiso 1 1 calc R . . . .
C11 C 0.6143(4) 0.1279(3) 0.0055(3) 0.0351(11) Uani 1 1 d . . . . .
H11 H 0.639269 0.180227 0.010010 0.042 Uiso 1 1 calc R . . . .
C15 C 0.3614(4) 0.2991(3) 0.3419(3) 0.0308(10) Uani 1 1 d . . . . .
C20 C 0.4558(4) 0.3480(3) 0.3845(3) 0.0357(11) Uani 1 1 d . . . . .
C6 C 0.1741(4) 0.3038(3) -0.0871(3) 0.0343(11) Uani 1 1 d . . . . .
H6 H 0.162926 0.293423 -0.149474 0.041 Uiso 1 1 calc R . . . .
C12 C 0.6966(4) 0.0683(3) -0.0034(3) 0.0333(11) Uani 1 1 d . . . . .
H12 H 0.775622 0.081683 -0.005891 0.040 Uiso 1 1 calc R . . . .
C4 C 0.1203(4) 0.3737(3) 0.0381(3) 0.0362(11) Uani 1 1 d . . . . .
H4 H 0.072819 0.410536 0.060446 0.043 Uiso 1 1 calc R . . . .
C16 C 0.3031(4) 0.2464(3) 0.3908(3) 0.0353(11) Uani 1 1 d . . . . .
C17 C 0.3442(5) 0.2427(3) 0.4851(3) 0.0380(12) Uani 1 1 d . . . . .
H17 H 0.307858 0.207519 0.518700 0.046 Uiso 1 1 calc R . . . .
C9 C 0.3471(5) 0.1873(4) -0.1466(3) 0.0472(14) Uani 1 1 d . . . . .
H9A H 0.367949 0.234234 -0.175681 0.071 Uiso 1 1 calc GR . . . .
H9B H 0.268183 0.169789 -0.177117 0.071 Uiso 1 1 calc GR . . . .
H9C H 0.405333 0.146787 -0.149966 0.071 Uiso 1 1 calc GR . . . .
C14 C 0.3368(4) 0.0089(3) 0.0084(3) 0.0323(10) Uani 1 1 d . . . . .
H14 H 0.281150 0.047792 0.014746 0.039 Uiso 1 1 calc R . . . .
C18 C 0.4377(5) 0.2899(3) 0.5306(3) 0.0418(13) Uani 1 1 d . . . . .
C24 C 0.1963(5) 0.1987(3) 0.3429(4) 0.0480(14) Uani 1 1 d . . . . .
H24A H 0.129070 0.234385 0.322519 0.058 Uiso 1 1 calc R . . . .
H24B H 0.216357 0.175330 0.288707 0.058 Uiso 1 1 calc R . . . .
C21 C 0.5121(5) 0.4088(3) 0.3348(4) 0.0470(13) Uani 1 1 d . . . . .
H21A H 0.500158 0.394068 0.270810 0.056 Uiso 1 1 calc R . . . .
H21B H 0.598521 0.410237 0.359799 0.056 Uiso 1 1 calc R . . . .
C1 C 0.1656(5) 0.3973(3) 0.2417(3) 0.0435(13) Uani 1 1 d . . . . .
H1A H 0.188448 0.393222 0.307137 0.065 Uiso 1 1 calc GR . . . .
H1B H 0.081605 0.384035 0.221941 0.065 Uiso 1 1 calc GR . . . .
H1C H 0.178690 0.450258 0.223323 0.065 Uiso 1 1 calc GR . . . .
C23 C 0.4744(6) 0.2867(4) 0.6339(3) 0.0607(17) Uani 1 1 d . . . . .
H23A H 0.556562 0.304249 0.653002 0.091 Uiso 1 1 calc GR . . . .
H23B H 0.467770 0.233447 0.654150 0.091 Uiso 1 1 calc GR . . . .
H23C H 0.422279 0.320225 0.660061 0.091 Uiso 1 1 calc GR . . . .
C22 C 0.4600(7) 0.4899(4) 0.3418(5) 0.071(2) Uani 1 1 d . . . . .
H22A H 0.499858 0.527066 0.309651 0.107 Uiso 1 1 calc GR . . . .
H22B H 0.472007 0.504915 0.404995 0.107 Uiso 1 1 calc GR . . . .
H22C H 0.375034 0.489291 0.315090 0.107 Uiso 1 1 calc GR . . . .
C25 C 0.1551(8) 0.1349(5) 0.3968(5) 0.096(3) Uani 1 1 d . . . . .
H25A H 0.087067 0.108420 0.359758 0.145 Uiso 1 1 calc GR . . . .
H25B H 0.131913 0.157055 0.449728 0.145 Uiso 1 1 calc GR . . . .
H25C H 0.219697 0.097861 0.415989 0.145 Uiso 1 1 calc GR . . . .
O1 O 0.3803(4) 0.0691(3) 0.6155(4) 0.0948(18) Uani 1 1 d . . . . .
N4 N 0.2592(4) -0.0097(3) 0.6804(3) 0.0535(12) Uani 1 1 d . . . . .
C28 C 0.3607(6) 0.0273(4) 0.6769(5) 0.0613(17) Uani 1 1 d . . . . .
H28 H 0.424385 0.020676 0.727027 0.074 Uiso 1 1 calc R . . . .
C26 C 0.1537(6) -0.0006(5) 0.6090(5) 0.079(2) Uani 1 1 d . . . . .
H26A H 0.096867 0.033205 0.629833 0.118 Uiso 1 1 calc GR . . . .
H26B H 0.117399 -0.051239 0.593217 0.118 Uiso 1 1 calc GR . . . .
H26C H 0.176041 0.022377 0.556242 0.118 Uiso 1 1 calc GR . . . .
C27 C 0.2531(7) -0.0596(4) 0.7570(5) 0.083(2) Uani 1 1 d . . . . .
H27A H 0.333078 -0.076353 0.785874 0.124 Uiso 1 1 calc GR . . . .
H27B H 0.204129 -0.104887 0.736105 0.124 Uiso 1 1 calc GR . . . .
H27C H 0.217854 -0.030833 0.800262 0.124 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 Cl1 2.2617(14) . ?
Co1 Cl2 2.2665(15) . ?
Co1 N2 2.030(4) . ?
Co1 N3 2.203(4) . ?
Co1 N1 2.204(4) . ?
N2 C7 1.349(5) . ?
N2 C3 1.346(6) . ?
N3 C8 1.281(5) . ?
N3 C10 1.437(6) . ?
N1 C2 1.284(6) . ?
N1 C15 1.459(5) . ?
C13 C13 1.418(8) 3_655 ?
C13 C10 1.417(6) . ?
C13 C14 1.431(6) . ?
C7 C8 1.489(6) . ?
C7 C6 1.383(6) . ?
C8 C9 1.493(6) . ?
C3 C2 1.506(6) . ?
C3 C4 1.382(6) . ?
C10 C11 1.358(6) . ?
C2 C1 1.481(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(7) . ?
C5 C4 1.384(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.400(7) . ?
C19 C18 1.380(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.399(7) . ?
C15 C20 1.395(6) . ?
C15 C16 1.404(7) . ?
C20 C21 1.490(7) . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C12 C14 1.361(6) 3_655 ?
C4 H4 0.9300 . ?
C16 C17 1.389(6) . ?
C16 C24 1.504(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C14 H14 0.9300 . ?
C18 C23 1.512(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.481(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.508(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O1 C28 1.216(7) . ?
N4 C28 1.318(7) . ?
N4 C26 1.432(8) . ?
N4 C27 1.437(8) . ?
C28 H28 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
Cl1 Co1 Cl2 118.97(6) . . ?
N2 Co1 Cl1 128.39(11) . . ?
N2 Co1 Cl2 112.10(11) . . ?
N2 Co1 N3 75.08(14) . . ?
N2 Co1 N1 75.69(14) . . ?
N3 Co1 Cl1 95.07(10) . . ?
N3 Co1 Cl2 92.68(11) . . ?
N3 Co1 N1 150.32(14) . . ?
N1 Co1 Cl1 99.02(11) . . ?
N1 Co1 Cl2 102.93(11) . . ?
C7 N2 Co1 119.9(3) . . ?
C3 N2 Co1 119.8(3) . . ?
C3 N2 C7 120.4(4) . . ?
C8 N3 Co1 115.4(3) . . ?
C8 N3 C10 121.3(4) . . ?
C10 N3 Co1 122.9(3) . . ?
C2 N1 Co1 115.3(3) . . ?
C2 N1 C15 121.3(4) . . ?
C15 N1 Co1 123.3(3) . . ?
C13 C13 C14 119.2(5) 3_655 . ?
C10 C13 C13 118.2(5) . 3_655 ?
C10 C13 C14 122.6(4) . . ?
N2 C7 C8 113.8(4) . . ?
N2 C7 C6 120.9(4) . . ?
C6 C7 C8 125.4(4) . . ?
N3 C8 C7 115.3(4) . . ?
N3 C8 C9 124.9(4) . . ?
C7 C8 C9 119.8(4) . . ?
N2 C3 C2 113.9(4) . . ?
N2 C3 C4 121.3(4) . . ?
C4 C3 C2 124.8(4) . . ?
C13 C10 N3 118.6(4) . . ?
C11 C10 N3 119.9(4) . . ?
C11 C10 C13 121.4(4) . . ?
N1 C2 C3 115.4(4) . . ?
N1 C2 C1 126.3(4) . . ?
C1 C2 C3 118.4(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(4) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C18 C19 C20 122.8(5) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C20 C15 N1 119.0(4) . . ?
C20 C15 C16 122.6(4) . . ?
C16 C15 N1 118.3(4) . . ?
C19 C20 C21 119.9(5) . . ?
C15 C20 C19 116.6(5) . . ?
C15 C20 C21 123.4(4) . . ?
C7 C6 C5 118.9(4) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C11 C12 H12 119.4 . . ?
C14 C12 C11 121.2(4) 3_655 . ?
C14 C12 H12 119.4 3_655 . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C15 C16 C24 120.9(4) . . ?
C17 C16 C15 117.6(5) . . ?
C17 C16 C24 121.5(5) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(5) . . ?
C18 C17 H17 119.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C14 H14 120.1 . . ?
C12 C14 C13 119.8(4) 3_655 . ?
C12 C14 H14 120.1 3_655 . ?
C19 C18 C17 118.4(5) . . ?
C19 C18 C23 121.7(5) . . ?
C17 C18 C23 119.8(5) . . ?
C16 C24 H24A 108.1 . . ?
C16 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C25 C24 C16 116.6(5) . . ?
C25 C24 H24A 108.1 . . ?
C25 C24 H24B 108.1 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C20 C21 C22 112.5(5) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 N4 C26 121.1(5) . . ?
C28 N4 C27 120.0(6) . . ?
C26 N4 C27 119.0(6) . . ?
O1 C28 N4 127.2(7) . . ?
O1 C28 H28 116.4 . . ?
N4 C28 H28 116.4 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N2 C7 C8 0.8(5) . . . . ?
Co1 N2 C7 C6 179.1(3) . . . . ?
Co1 N2 C3 C2 -1.4(5) . . . . ?
Co1 N2 C3 C4 -179.1(3) . . . . ?
Co1 N3 C8 C7 -8.5(5) . . . . ?
Co1 N3 C8 C9 170.7(4) . . . . ?
Co1 N3 C10 C13 97.1(4) . . . . ?
Co1 N3 C10 C11 -78.6(5) . . . . ?
Co1 N1 C2 C3 -0.2(5) . . . . ?
Co1 N1 C2 C1 178.8(4) . . . . ?
Co1 N1 C15 C20 87.0(5) . . . . ?
Co1 N1 C15 C16 -89.1(4) . . . . ?
N2 C7 C8 N3 5.4(6) . . . . ?
N2 C7 C8 C9 -173.8(4) . . . . ?
N2 C7 C6 C5 -0.4(7) . . . . ?
N2 C3 C2 N1 1.0(6) . . . . ?
N2 C3 C2 C1 -178.1(4) . . . . ?
N2 C3 C4 C5 0.3(7) . . . . ?
N3 C10 C11 C12 177.7(4) . . . . ?
N1 C15 C20 C19 -175.5(4) . . . . ?
N1 C15 C20 C21 9.2(7) . . . . ?
N1 C15 C16 C17 174.7(4) . . . . ?
N1 C15 C16 C24 -8.1(7) . . . . ?
C13 C13 C10 N3 -176.8(4) 3_655 . . . ?
C13 C13 C10 C11 -1.2(7) 3_655 . . . ?
C13 C13 C14 C12 -1.4(8) 3_655 . . 3_655 ?
C13 C10 C11 C12 2.1(7) . . . . ?
C7 N2 C3 C2 178.2(4) . . . . ?
C7 N2 C3 C4 0.6(7) . . . . ?
C8 N3 C10 C13 -90.9(5) . . . . ?
C8 N3 C10 C11 93.4(6) . . . . ?
C8 C7 C6 C5 177.7(4) . . . . ?
C3 N2 C7 C8 -178.9(4) . . . . ?
C3 N2 C7 C6 -0.5(6) . . . . ?
C10 N3 C8 C7 178.9(4) . . . . ?
C10 N3 C8 C9 -1.9(7) . . . . ?
C10 C13 C14 C12 179.2(4) . . . 3_655 ?
C10 C11 C12 C14 -1.3(7) . . . 3_655 ?
C2 N1 C15 C20 -95.2(5) . . . . ?
C2 N1 C15 C16 88.7(6) . . . . ?
C2 C3 C4 C5 -177.0(4) . . . . ?
C19 C20 C21 C22 -78.6(6) . . . . ?
C15 N1 C2 C3 -178.2(4) . . . . ?
C15 N1 C2 C1 0.8(7) . . . . ?
C15 C20 C21 C22 96.7(6) . . . . ?
C15 C16 C17 C18 1.1(7) . . . . ?
C15 C16 C24 C25 169.5(6) . . . . ?
C20 C19 C18 C17 -0.5(7) . . . . ?
C20 C19 C18 C23 -177.5(5) . . . . ?
C20 C15 C16 C17 -1.2(7) . . . . ?
C20 C15 C16 C24 175.9(5) . . . . ?
C6 C7 C8 N3 -172.8(4) . . . . ?
C6 C7 C8 C9 7.9(7) . . . . ?
C6 C5 C4 C3 -1.3(7) . . . . ?
C4 C3 C2 N1 178.6(5) . . . . ?
C4 C3 C2 C1 -0.5(7) . . . . ?
C4 C5 C6 C7 1.3(7) . . . . ?
C16 C15 C20 C19 0.4(7) . . . . ?
C16 C15 C20 C21 -174.9(4) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C16 C17 C18 C23 176.8(5) . . . . ?
C17 C16 C24 C25 -13.5(8) . . . . ?
C14 C13 C10 N3 2.6(6) . . . . ?
C14 C13 C10 C11 178.2(4) . . . . ?
C18 C19 C20 C15 0.4(7) . . . . ?
C18 C19 C20 C21 176.0(5) . . . . ?
C24 C16 C17 C18 -176.0(5) . . . . ?
C26 N4 C28 O1 -3.0(11) . . . . ?
C27 N4 C28 O1 177.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#==END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co3
_database_code_depnum_ccdc_archive 'CCDC 1902896'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-04-08 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;
_audit_creation_date             2019-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H58 Cl4 Co2 N6, 2[H2O], 2[C3H7NO]'
_chemical_formula_sum            'C58 H76 Cl4 Co2 N8 O4'
_chemical_formula_weight         1208.92
_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'
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'
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'

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

_cell_length_a                   15.6201(9)
_cell_length_b                   12.1700(6)
_cell_length_c                   17.5668(9)
_cell_angle_alpha                90
_cell_angle_beta                 115.995(7)
_cell_angle_gamma                90
_cell_volume                     3001.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8862
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.5120
_cell_measurement_theta_min      2.0890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62356
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41623
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.113
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_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                4036
_reflns_number_total             6887
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6887
_refine_ls_number_restraints     307
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0844
_refine_ls_restrained_S_all      1.007
_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)+(0.0920P)²+3.4709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2157
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26-C24
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C20A \\sim C19A \\sim C18A \\sim C17A \\sim C16A \\sim C15A \\sim C21A \\sim
C22A \\sim C23A \\sim C24A \\sim C26A \\sim C25A \\sim C21 \\sim C22 \\sim C23
\\sim C15 \\sim C20 \\sim C19 \\sim C18 \\sim C17 \\sim C16 \\sim C24 \\sim C25
\\sim C26: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22d)=Sof(H22e)=Sof(H22f)=Sof(C23)=Sof(H23d)=
 Sof(H23e)=Sof(H23f)=Sof(C15)=Sof(C20)=Sof(C19)=Sof(H19)=Sof(C18)=Sof(H18)=
 Sof(C17)=Sof(H17)=Sof(C16)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25d)=Sof(H25e)=
 Sof(H25f)=Sof(C26)=Sof(H26d)=Sof(H26e)=Sof(H26f)=1-FVAR(1)
 Sof(C20A)=Sof(C19A)=Sof(H19A)=Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=
 Sof(C16A)=Sof(C15A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22a)=Sof(H22b)=
 Sof(H22c)=Sof(C23A)=Sof(H23a)=Sof(H23b)=Sof(H23c)=Sof(C24A)=Sof(H24A)=
 Sof(C26A)=Sof(H26a)=Sof(H26b)=Sof(H26c)=Sof(C25A)=Sof(H25a)=Sof(H25b)=
 Sof(H25c)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C21A(H21A), C24A(H24A), C21(H21), C24(H24)
5.b Aromatic/amide H refined with riding coordinates:
 C19A(H19A), C18A(H18A), C17A(H17A), C4(H4), C5(H5), C6(H6), C11(H11),
 C12(H12), C13(H13), C19(H19), C18(H18), C17(H17)
5.c Idealised Me refined as rotating group:
 C22A(H22a,H22b,H22c), C23A(H23a,H23b,H23c), C26A(H26a,H26b,H26c), C25A(H25a,
 H25b,H25c), C1(H1a,H1b,H1c), C9(H9a,H9b,H9c), C22(H22d,H22e,H22f), C23(H23d,
 H23e,H23f), C25(H25d,H25e,H25f), C26(H26d,H26e,H26f)
;
_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 0.81004(5) 0.75368(6) 0.28007(4) 0.0474(2) Uani 1 1 d . . . . .
C20A C 0.6917(12) 0.4375(13) 0.2033(11) 0.063(4) Uani 0.567(15) 1 d . U P A 1
Cl2 Cl 0.93311(9) 0.64859(13) 0.36804(8) 0.0648(4) Uani 1 1 d . . . . .
N1 N 0.7265(3) 0.6355(3) 0.1765(2) 0.0455(9) Uani 1 1 d . . . . .
N2 N 0.8424(3) 0.7916(3) 0.1828(2) 0.0418(9) Uani 1 1 d . . . . .
Cl1 Cl 0.70179(9) 0.79955(14) 0.32607(8) 0.0670(4) Uani 1 1 d . . . . .
C19A C 0.6245(11) 0.3607(15) 0.2027(9) 0.076(4) Uani 0.567(15) 1 d . U P A 1
H19A H 0.643189 0.288216 0.217398 0.091 Uiso 0.567(15) 1 calc R . P A 1
N3 N 0.8891(3) 0.9123(4) 0.3169(2) 0.0564(11) Uani 1 1 d . . . . .
C18A C 0.5322(12) 0.3899(15) 0.1809(11) 0.071(4) Uani 0.567(15) 1 d . U P A 1
H18A H 0.489574 0.337017 0.181701 0.086 Uiso 0.567(15) 1 calc R . P A 1
C17A C 0.5013(12) 0.4949(15) 0.1582(11) 0.062(4) Uani 0.567(15) 1 d . U P A 1
H17A H 0.438423 0.512302 0.145078 0.075 Uiso 0.567(15) 1 calc R . P A 1
C16A C 0.5616(18) 0.5773(15) 0.1541(12) 0.060(4) Uani 0.567(15) 1 d . U P A 1
C15A C 0.655(2) 0.546(2) 0.177(2) 0.055(4) Uani 0.567(15) 1 d . U P A 1
C21A C 0.7929(10) 0.4017(14) 0.2300(11) 0.072(4) Uani 0.567(15) 1 d . U P A 1
H21A H 0.832809 0.466400 0.236347 0.086 Uiso 0.567(15) 1 calc R . P A 1
C22A C 0.8300(14) 0.3407(17) 0.3106(14) 0.131(7) Uani 0.567(15) 1 d . U P A 1
H22A H 0.820078 0.383075 0.352143 0.197 Uiso 0.567(15) 1 calc GR . P A 1
H22B H 0.896878 0.327505 0.329975 0.197 Uiso 0.567(15) 1 calc GR . P A 1
H22C H 0.797162 0.271783 0.302177 0.197 Uiso 0.567(15) 1 calc GR . P A 1
C23A C 0.7975(13) 0.3241(16) 0.1614(13) 0.104(5) Uani 0.567(15) 1 d . U P A 1
H23A H 0.761520 0.258665 0.157463 0.156 Uiso 0.567(15) 1 calc GR . P A 1
H23B H 0.862653 0.304861 0.176719 0.156 Uiso 0.567(15) 1 calc GR . P A 1
H23C H 0.771303 0.360954 0.107601 0.156 Uiso 0.567(15) 1 calc GR . P A 1
C24A C 0.5309(12) 0.6917(18) 0.1236(10) 0.067(4) Uani 0.567(15) 1 d . U P A 1
H24A H 0.587250 0.738870 0.149423 0.081 Uiso 0.567(15) 1 calc R . P A 1
C26A C 0.4915(17) 0.704(3) 0.0264(14) 0.091(6) Uani 0.567(15) 1 d . U P A 1
H26A H 0.541002 0.687431 0.009700 0.136 Uiso 0.567(15) 1 calc GR . P A 1
H26B H 0.469334 0.777371 0.010065 0.136 Uiso 0.567(15) 1 calc GR . P A 1
H26C H 0.439571 0.653219 -0.001015 0.136 Uiso 0.567(15) 1 calc GR . P A 1
C25A C 0.4597(15) 0.7319(18) 0.1541(15) 0.114(7) Uani 0.567(15) 1 d . U P A 1
H25A H 0.399770 0.695696 0.122827 0.170 Uiso 0.567(15) 1 calc GR . P A 1
H25B H 0.451425 0.809842 0.145437 0.170 Uiso 0.567(15) 1 calc GR . P A 1
H25C H 0.482681 0.715815 0.213265 0.170 Uiso 0.567(15) 1 calc GR . P A 1
C2 C 0.7449(3) 0.6395(4) 0.1125(3) 0.0406(10) Uani 1 1 d . . . . .
C1 C 0.7016(4) 0.5702(5) 0.0357(3) 0.0696(17) Uani 1 1 d . . . . .
H1A H 0.653961 0.523653 0.039298 0.104 Uiso 1 1 calc GR . . . .
H1B H 0.750062 0.525709 0.031334 0.104 Uiso 1 1 calc GR . . . .
H1C H 0.672863 0.616326 -0.013450 0.104 Uiso 1 1 calc GR . . . .
C3 C 0.8130(3) 0.7263(4) 0.1147(3) 0.0413(11) Uani 1 1 d . . . . .
C4 C 0.8438(3) 0.7422(4) 0.0528(3) 0.0498(12) Uani 1 1 d . . . . .
H4 H 0.824166 0.695179 0.006452 0.060 Uiso 1 1 calc R . . . .
C5 C 0.9038(4) 0.8285(4) 0.0608(3) 0.0562(14) Uani 1 1 d . . . . .
H5 H 0.925975 0.839723 0.020231 0.067 Uiso 1 1 calc R . . . .
C6 C 0.9311(4) 0.8986(5) 0.1293(3) 0.0591(14) Uani 1 1 d . . . . .
H6 H 0.970274 0.958464 0.134576 0.071 Uiso 1 1 calc R . . . .
C7 C 0.8991(3) 0.8779(4) 0.1901(3) 0.0505(12) Uani 1 1 d . . . . .
C8 C 0.9221(4) 0.9471(4) 0.2668(3) 0.0536(13) Uani 1 1 d . . . . .
C9 C 0.9778(5) 1.0497(5) 0.2775(4) 0.0765(18) Uani 1 1 d . . . . .
H9A H 0.979621 1.090075 0.325077 0.115 Uiso 1 1 calc GR . . . .
H9B H 0.948192 1.093671 0.227231 0.115 Uiso 1 1 calc GR . . . .
H9C H 1.041510 1.031506 0.286979 0.115 Uiso 1 1 calc GR . . . .
C10 C 0.9035(4) 0.9779(5) 0.3915(3) 0.0565(13) Uani 1 1 d . . . . .
C11 C 0.8352(4) 1.0431(4) 0.3914(3) 0.0596(14) Uani 1 1 d . . . . .
H11 H 0.776443 1.044627 0.344076 0.072 Uiso 1 1 calc R . . . .
C12 C 0.8501(4) 1.1096(5) 0.4611(3) 0.0638(15) Uani 1 1 d . . . . .
H12 H 0.802130 1.156969 0.458521 0.077 Uiso 1 1 calc R . . . .
C13 C 0.9342(4) 1.1058(5) 0.5330(3) 0.0594(14) Uani 1 1 d . . . . .
H13 H 0.943344 1.150021 0.579116 0.071 Uiso 1 1 calc R . . . .
C14 C 0.9906(3) 0.9679(4) 0.4630(3) 0.0446(11) Uani 1 1 d . . . . .
C21 C 0.7797(14) 0.4283(18) 0.2645(12) 0.074(5) Uani 0.433(15) 1 d . U P A 2
H21 H 0.820758 0.488640 0.263491 0.089 Uiso 0.433(15) 1 calc R . P A 2
C22 C 0.8107(16) 0.404(2) 0.3595(14) 0.120(9) Uani 0.433(15) 1 d . U P A 2
H22D H 0.775896 0.341531 0.364797 0.180 Uiso 0.433(15) 1 calc GR . P A 2
H22E H 0.797837 0.466531 0.385884 0.180 Uiso 0.433(15) 1 calc GR . P A 2
H22F H 0.877706 0.387824 0.386746 0.180 Uiso 0.433(15) 1 calc GR . P A 2
C23 C 0.7960(19) 0.336(2) 0.2140(19) 0.120(9) Uani 0.433(15) 1 d . U P A 2
H23D H 0.862902 0.320210 0.236758 0.180 Uiso 0.433(15) 1 calc GR . P A 2
H23E H 0.772793 0.357813 0.155829 0.180 Uiso 0.433(15) 1 calc GR . P A 2
H23F H 0.762621 0.271303 0.217483 0.180 Uiso 0.433(15) 1 calc GR . P A 2
C15 C 0.660(3) 0.572(3) 0.176(3) 0.055(6) Uani 0.433(15) 1 d . U P A 2
C20 C 0.6775(17) 0.472(2) 0.2182(15) 0.066(4) Uani 0.433(15) 1 d . U P A 2
C19 C 0.6054(15) 0.4036(17) 0.2203(13) 0.071(4) Uani 0.433(15) 1 d . U P A 2
H19 H 0.620872 0.334810 0.245747 0.085 Uiso 0.433(15) 1 calc R . P A 2
C18 C 0.5103(16) 0.440(2) 0.1837(14) 0.066(5) Uani 0.433(15) 1 d . U P A 2
H18 H 0.461796 0.398305 0.186568 0.080 Uiso 0.433(15) 1 calc R . P A 2
C17 C 0.493(2) 0.5411(18) 0.1430(14) 0.062(5) Uani 0.433(15) 1 d . U P A 2
H17 H 0.430188 0.564973 0.116202 0.074 Uiso 0.433(15) 1 calc R . P A 2
C16 C 0.562(2) 0.610(2) 0.1392(15) 0.051(4) Uani 0.433(15) 1 d . U P A 2
C24 C 0.5305(16) 0.715(2) 0.0927(14) 0.065(4) Uani 0.433(15) 1 d D U P A 2
H24 H 0.586098 0.755521 0.095283 0.078 Uiso 0.433(15) 1 calc R . P A 2
C25 C 0.4740(19) 0.790(2) 0.1273(18) 0.109(8) Uani 0.433(15) 1 d . U P A 2
H25D H 0.412797 0.758279 0.113393 0.163 Uiso 0.433(15) 1 calc GR . P A 2
H25E H 0.465816 0.861819 0.102070 0.163 Uiso 0.433(15) 1 calc GR . P A 2
H25F H 0.508904 0.796631 0.187699 0.163 Uiso 0.433(15) 1 calc GR . P A 2
C26 C 0.460(2) 0.696(4) -0.0005(17) 0.090(7) Uani 0.433(15) 1 d D U P A 2
H26D H 0.484273 0.640131 -0.024134 0.135 Uiso 0.433(15) 1 calc GR . P A 2
H26E H 0.452513 0.763434 -0.031750 0.135 Uiso 0.433(15) 1 calc GR . P A 2
H26F H 0.399609 0.674113 -0.003922 0.135 Uiso 0.433(15) 1 calc GR . 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 Cl2 2.2616(15) . ?
Co1 N1 2.236(4) . ?
Co1 N2 2.036(3) . ?
Co1 Cl1 2.2408(14) . ?
Co1 N3 2.229(4) . ?
C20A C19A 1.40(2) . ?
C20A C15A 1.43(3) . ?
C20A C21A 1.50(2) . ?
N1 C15A 1.57(2) . ?
N1 C2 1.278(5) . ?
N1 C15 1.29(4) . ?
N2 C3 1.338(5) . ?
N2 C7 1.344(6) . ?
C19A H19A 0.9300 . ?
C19A C18A 1.37(2) . ?
N3 C8 1.273(6) . ?
N3 C10 1.465(6) . ?
C18A H18A 0.9300 . ?
C18A C17A 1.36(2) . ?
C17A H17A 0.9300 . ?
C17A C16A 1.40(2) . ?
C16A C15A 1.38(4) . ?
C16A C24A 1.49(3) . ?
C21A H21A 0.9800 . ?
C21A C22A 1.47(2) . ?
C21A C23A 1.56(2) . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C24A H24A 0.9800 . ?
C24A C26A 1.55(2) . ?
C24A C25A 1.51(2) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C2 C1 1.480(6) . ?
C2 C3 1.487(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.382(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(6) . ?
C7 C8 1.492(6) . ?
C8 C9 1.485(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.329(7) . ?
C10 C14 1.395(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.400(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.455(7) 3_776 ?
C14 C14 1.432(8) 3_776 ?
C21 H21 0.9800 . ?
C21 C22 1.55(3) . ?
C21 C23 1.52(3) . ?
C21 C20 1.54(3) . ?
C22 H22D 0.9600 . ?
C22 H22E 0.9600 . ?
C22 H22F 0.9600 . ?
C23 H23D 0.9600 . ?
C23 H23E 0.9600 . ?
C23 H23F 0.9600 . ?
C15 C20 1.39(4) . ?
C15 C16 1.44(5) . ?
C20 C19 1.42(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.41(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.39(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.39(3) . ?
C16 C24 1.49(3) . ?
C24 H24 0.9800 . ?
C24 C25 1.57(3) . ?
C24 C26 1.538(10) . ?
C25 H25D 0.9600 . ?
C25 H25E 0.9600 . ?
C25 H25F 0.9600 . ?
C26 H26D 0.9600 . ?
C26 H26E 0.9600 . ?
C26 H26F 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 Cl2 102.14(11) . . ?
N1 Co1 Cl1 100.96(10) . . ?
N2 Co1 Cl2 104.61(11) . . ?
N2 Co1 N1 74.56(14) . . ?
N2 Co1 Cl1 138.62(12) . . ?
N2 Co1 N3 74.80(15) . . ?
Cl1 Co1 Cl2 116.38(6) . . ?
N3 Co1 Cl2 95.40(12) . . ?
N3 Co1 N1 147.63(14) . . ?
N3 Co1 Cl1 95.13(12) . . ?
C19A C20A C15A 114.6(17) . . ?
C19A C20A C21A 119.4(13) . . ?
C15A C20A C21A 126.0(17) . . ?
C15A N1 Co1 127.5(13) . . ?
C2 N1 Co1 114.5(3) . . ?
C2 N1 C15A 117.9(14) . . ?
C2 N1 C15 120.4(19) . . ?
C15 N1 Co1 124.9(19) . . ?
C3 N2 Co1 120.1(3) . . ?
C3 N2 C7 120.3(4) . . ?
C7 N2 Co1 119.5(3) . . ?
C20A C19A H19A 119.2 . . ?
C18A C19A C20A 121.6(15) . . ?
C18A C19A H19A 119.2 . . ?
C8 N3 Co1 115.4(3) . . ?
C8 N3 C10 119.2(4) . . ?
C10 N3 Co1 125.4(3) . . ?
C19A C18A H18A 119.3 . . ?
C17A C18A C19A 121.3(15) . . ?
C17A C18A H18A 119.3 . . ?
C18A C17A H17A 119.1 . . ?
C18A C17A C16A 121.9(15) . . ?
C16A C17A H17A 119.1 . . ?
C17A C16A C24A 124.6(19) . . ?
C15A C16A C17A 115.5(15) . . ?
C15A C16A C24A 119.8(16) . . ?
C20A C15A N1 117(2) . . ?
C16A C15A C20A 125.0(18) . . ?
C16A C15A N1 117.9(18) . . ?
C20A C21A H21A 109.4 . . ?
C20A C21A C23A 109.5(13) . . ?
C22A C21A C20A 111.3(15) . . ?
C22A C21A H21A 109.4 . . ?
C22A C21A C23A 107.8(16) . . ?
C23A C21A H21A 109.4 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C16A C24A H24A 107.3 . . ?
C16A C24A C26A 113.1(18) . . ?
C16A C24A C25A 110.3(15) . . ?
C26A C24A H24A 107.3 . . ?
C25A C24A H24A 107.3 . . ?
C25A C24A C26A 111.2(17) . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
N1 C2 C1 126.3(4) . . ?
N1 C2 C3 116.0(4) . . ?
C1 C2 C3 117.6(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C3 C2 114.0(4) . . ?
N2 C3 C4 121.2(4) . . ?
C4 C3 C2 124.8(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(5) . . ?
C7 C6 H6 120.6 . . ?
N2 C7 C6 120.8(4) . . ?
N2 C7 C8 114.6(4) . . ?
C6 C7 C8 124.5(5) . . ?
N3 C8 C7 115.2(4) . . ?
N3 C8 C9 125.8(4) . . ?
C9 C8 C7 119.0(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N3 121.1(5) . . ?
C11 C10 C14 121.2(5) . . ?
C14 C10 N3 117.7(5) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.3(5) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(5) . 3_776 ?
C14 C13 H13 120.2 3_776 . ?
C10 C14 C13 123.0(4) . 3_776 ?
C10 C14 C14 120.1(6) . 3_776 ?
C14 C14 C13 116.9(5) 3_776 3_776 ?
C22 C21 H21 105.4 . . ?
C23 C21 H21 105.4 . . ?
C23 C21 C22 115.6(19) . . ?
C23 C21 C20 110.4(16) . . ?
C20 C21 H21 105.4 . . ?
C20 C21 C22 113.5(17) . . ?
C21 C22 H22D 109.5 . . ?
C21 C22 H22E 109.5 . . ?
C21 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C21 C23 H23D 109.5 . . ?
C21 C23 H23E 109.5 . . ?
C21 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
N1 C15 C20 123(3) . . ?
N1 C15 C16 121(2) . . ?
C20 C15 C16 116(3) . . ?
C15 C20 C21 120(2) . . ?
C15 C20 C19 124(2) . . ?
C19 C20 C21 115.8(19) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.8(18) . . ?
C18 C19 H19 120.1 . . ?
C19 C18 H18 121.9 . . ?
C17 C18 C19 116(2) . . ?
C17 C18 H18 121.9 . . ?
C18 C17 H17 117.4 . . ?
C16 C17 C18 125(3) . . ?
C16 C17 H17 117.4 . . ?
C15 C16 C24 123(2) . . ?
C17 C16 C15 119(2) . . ?
C17 C16 C24 118(2) . . ?
C16 C24 H24 109.2 . . ?
C16 C24 C25 113.6(18) . . ?
C16 C24 C26 112(2) . . ?
C25 C24 H24 109.2 . . ?
C26 C24 H24 109.2 . . ?
C26 C24 C25 104(2) . . ?
C24 C25 H25D 109.5 . . ?
C24 C25 H25E 109.5 . . ?
C24 C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C24 C26 H26D 109.5 . . ?
C24 C26 H26E 109.5 . . ?
C24 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C15A C20A -93(3) . . . . ?
Co1 N1 C15A C16A 85(3) . . . . ?
Co1 N1 C2 C1 179.1(4) . . . . ?
Co1 N1 C2 C3 -4.0(5) . . . . ?
Co1 N1 C15 C20 -82(4) . . . . ?
Co1 N1 C15 C16 90(3) . . . . ?
Co1 N2 C3 C2 9.2(5) . . . . ?
Co1 N2 C3 C4 -171.8(4) . . . . ?
Co1 N2 C7 C6 172.7(4) . . . . ?
Co1 N2 C7 C8 -7.9(6) . . . . ?
Co1 N3 C8 C7 2.2(6) . . . . ?
Co1 N3 C8 C9 -179.5(5) . . . . ?
Co1 N3 C10 C11 -79.7(6) . . . . ?
Co1 N3 C10 C14 99.1(5) . . . . ?
C20A C19A C18A C17A 1(2) . . . . ?
N1 C2 C3 N2 -2.8(6) . . . . ?
N1 C2 C3 C4 178.3(5) . . . . ?
N1 C15 C20 C21 -4(5) . . . . ?
N1 C15 C20 C19 178(3) . . . . ?
N1 C15 C16 C17 -177(3) . . . . ?
N1 C15 C16 C24 7(5) . . . . ?
N2 C3 C4 C5 -1.6(7) . . . . ?
N2 C7 C8 N3 3.3(7) . . . . ?
N2 C7 C8 C9 -175.1(5) . . . . ?
C19A C20A C15A N1 179.8(18) . . . . ?
C19A C20A C15A C16A 2(4) . . . . ?
C19A C20A C21A C22A -49(2) . . . . ?
C19A C20A C21A C23A 69.7(17) . . . . ?
C19A C18A C17A C16A 1(2) . . . . ?
N3 C10 C11 C12 -177.2(5) . . . . ?
N3 C10 C14 C13 -1.4(7) . . . 3_776 ?
N3 C10 C14 C14 178.5(5) . . . 3_776 ?
C18A C17A C16A C15A -2(3) . . . . ?
C18A C17A C16A C24A 175.3(16) . . . . ?
C17A C16A C15A C20A 0(4) . . . . ?
C17A C16A C15A N1 -178(2) . . . . ?
C17A C16A C24A C26A -86(2) . . . . ?
C17A C16A C24A C25A 39(2) . . . . ?
C15A C20A C19A C18A -2(2) . . . . ?
C15A C20A C21A C22A 131(2) . . . . ?
C15A C20A C21A C23A -110(2) . . . . ?
C15A N1 C2 C1 2.9(15) . . . . ?
C15A N1 C2 C3 179.7(14) . . . . ?
C15A C16A C24A C26A 91(2) . . . . ?
C15A C16A C24A C25A -144(2) . . . . ?
C21A C20A C19A C18A 178.3(14) . . . . ?
C21A C20A C15A N1 -1(4) . . . . ?
C21A C20A C15A C16A -179(2) . . . . ?
C24A C16A C15A C20A -177(2) . . . . ?
C24A C16A C15A N1 5(3) . . . . ?
C2 N1 C15A C20A 82(2) . . . . ?
C2 N1 C15A C16A -100(2) . . . . ?
C2 N1 C15 C20 103(3) . . . . ?
C2 N1 C15 C16 -85(3) . . . . ?
C2 C3 C4 C5 177.2(5) . . . . ?
C1 C2 C3 N2 174.4(4) . . . . ?
C1 C2 C3 C4 -4.6(7) . . . . ?
C3 N2 C7 C6 -2.5(7) . . . . ?
C3 N2 C7 C8 176.9(4) . . . . ?
C3 C4 C5 C6 -1.0(8) . . . . ?
C4 C5 C6 C7 1.8(8) . . . . ?
C5 C6 C7 N2 -0.1(8) . . . . ?
C5 C6 C7 C8 -179.4(5) . . . . ?
C6 C7 C8 N3 -177.3(5) . . . . ?
C6 C7 C8 C9 4.3(8) . . . . ?
C7 N2 C3 C2 -175.6(4) . . . . ?
C7 N2 C3 C4 3.4(7) . . . . ?
C8 N3 C10 C11 99.0(6) . . . . ?
C8 N3 C10 C14 -82.2(6) . . . . ?
C10 N3 C8 C7 -176.6(5) . . . . ?
C10 N3 C8 C9 1.7(9) . . . . ?
C10 C11 C12 C13 -2.9(9) . . . . ?
C11 C10 C14 C13 177.5(5) . . . 3_776 ?
C11 C10 C14 C14 -2.6(8) . . . 3_776 ?
C11 C12 C13 C14 0.3(8) . . . 3_776 ?
C14 C10 C11 C12 4.0(8) . . . . ?
C21 C20 C19 C18 176.4(17) . . . . ?
C22 C21 C20 C15 124(3) . . . . ?
C22 C21 C20 C19 -58(2) . . . . ?
C23 C21 C20 C15 -105(3) . . . . ?
C23 C21 C20 C19 74(2) . . . . ?
C15 N1 C2 C1 -5(2) . . . . ?
C15 N1 C2 C3 172(2) . . . . ?
C15 C20 C19 C18 -5(3) . . . . ?
C15 C16 C24 C25 -126(3) . . . . ?
C15 C16 C24 C26 117(3) . . . . ?
C20 C15 C16 C17 -5(4) . . . . ?
C20 C15 C16 C24 179(3) . . . . ?
C20 C19 C18 C17 3(3) . . . . ?
C19 C18 C17 C16 -3(3) . . . . ?
C18 C17 C16 C15 4(4) . . . . ?
C18 C17 C16 C24 -180(2) . . . . ?
C17 C16 C24 C25 57(3) . . . . ?
C17 C16 C24 C26 -60(3) . . . . ?
C16 C15 C20 C21 -176(2) . . . . ?
C16 C15 C20 C19 6(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 194 electrons were 
found in a volume of 658Å^3 in 1 void. 
This is consistent with the presence of 
2[H2O], 2[C3H7NO] per formula unit 
which account for 200 electrons.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.500 329.4 96.5 'H2O, DMF'
2 0.500 0.000 1.000 329.4 96.5 'H2O, DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
