# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1550695'
_audit_update_record             
;
2017-05-17 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;

_audit_creation_date             2017-04-15T10:08:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16 H14 Co N8 O4 Yb'
_chemical_formula_sum            'C16 H14 Co N8 O4 Yb'
_chemical_formula_weight         614.32

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   10.5773(5)
_cell_length_b                   13.5743(6)
_cell_length_c                   8.8978(4)
_cell_angle_alpha                90
_cell_angle_beta                 125.244(9)
_cell_angle_gamma                90
_cell_volume                     1043.37(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5073
_cell_measurement_theta_min      3.001
_cell_measurement_theta_max      27.416
_cell_measurement_wavelength     0.71075

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             590

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.289
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.546
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_T_min  0.8510
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_number            5073
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.001
_diffrn_reflns_theta_max         27.416
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             1236
_reflns_number_gt                1234
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+5.4881P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1236
_refine_ls_number_parameters     160
_refine_ls_number_restraints     11
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0114
_refine_ls_R_factor_gt           0.0105
_refine_ls_wR_factor_ref         0.0421
_refine_ls_wR_factor_gt          0.0304
_refine_ls_goodness_of_fit_ref   1.455
_refine_ls_restrained_S_all      1.452
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.148

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Yb Yb -0.385 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Yb1 Yb 0.5 0.5 0.5 0.00596(7) Uani 1 4 d S T P . .
Co1 Co 1 0.5 0.5 0.00593(15) Uani 1 4 d S T P . .
O1 O 0.5693(6) 0.6221(4) 0.6873(6) 0.0081(8) Uani 0.5 1 d . U P . .
O2 O 0.6414(6) 0.6034(3) 0.7336(7) 0.0147(9) Uani 0.5 1 d D U P . .
N1 N 0.7105(5) 0.5314(4) 0.4876(7) 0.0148(11) Uani 0.5 1 d . U P . .
C1 C 0.8192(6) 0.5196(3) 0.4892(7) 0.0083(16) Uani 0.5 1 d . U P . .
N2 N 0.9739(6) 0.2905(4) 0.3627(7) 0.0147(10) Uani 0.5 1 d . . P . .
C2 C 0.9853(6) 0.3694(4) 0.4149(7) 0.0100(11) Uani 0.5 1 d . . P . .
N3 N 0.8158(6) 0.5720(4) 0.1026(6) 0.0168(10) Uani 0.5 1 d . . P . .
C3 C 0.8838(6) 0.5460(4) 0.2530(8) 0.0113(11) Uani 0.5 1 d . . P . .
C4 C 0.3843(7) 0.7242(4) 0.6818(8) 0.0140(11) Uani 0.5 1 d . . P . .
N5 N 0.3391(6) 0.7699(4) 0.7777(7) 0.0141(10) Uani 0.5 1 d D . P . .
C8 C 0.5194(6) 0.6664(4) 0.7776(7) 0.0091(10) Uani 0.5 1 d . . P . .
C7 C 0.5955(6) 0.6554(4) 0.9654(8) 0.0123(11) Uani 0.5 1 d . . P . .
C6 C 0.5462(7) 0.7060(5) 1.0577(8) 0.0168(13) Uani 0.5 1 d . . P . .
C5 C 0.4174(7) 0.7643(5) 0.9621(9) 0.0196(13) Uani 0.5 1 d . . P . .
H5 H 0.374(9) 0.800(6) 1.008(11) 0.03(2) Uiso 0.5 1 d . . P . .
H7 H 0.678(9) 0.616(6) 1.024(10) 0.02(2) Uiso 0.5 1 d . . P . .
H6 H 0.607(11) 0.703(8) 1.193(14) 0.05(3) Uiso 0.5 1 d . . P . .
H5N H 0.251(7) 0.811(6) 0.718(13) 0.06 Uiso 0.5 1 d D U P . .
H4 H 0.317(8) 0.733(6) 0.542(11) 0.02(2) Uiso 0.5 1 d . . P . .
H2A H 0.699(8) 0.590(6) 0.854(4) 0.029 Uiso 0.5 1 d D U P . .
H2B H 0.594(10) 0.662(4) 0.703(12) 0.029 Uiso 0.5 1 d D U P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Yb1 O1 2.157(4) . ?
Yb1 O2 2.222(5) . ?
Yb1 N1 2.331(5) 5_666 ?
Co1 C1 1.878(5) . ?
Co1 C2 1.898(6) 5_766 ?
Co1 C3 1.901(6) . ?
O1 C8 1.332(7) . ?
O2 C8 1.770(7) . ?
N1 C1 1.153(7) . ?
N1 C1 1.335(7) 6_565 ?
C1 N1 1.335(7) 6_565 ?
N2 C2 1.147(8) . ?
C2 C3 1.662(7) 6_565 ?
N3 C3 1.150(8) . ?
N3 C3 1.940(8) 6_565 ?
C3 C3 1.249(11) 6_565 ?
C3 C2 1.662(7) 6_565 ?
C3 N3 1.940(8) 6_565 ?
C4 N5 1.347(8) . ?
C4 C8 1.406(8) . ?
N5 C5 1.347(8) . ?
N5 C6 1.523(8) 2_657 ?
C8 C7 1.382(8) . ?
C7 C6 1.383(8) . ?
C7 C6 1.551(9) 2_657 ?
C7 C5 1.650(9) 2_657 ?
C7 H7 0.89(8) . ?
C6 C6 0.923(12) 2_657 ?
C6 C5 0.941(9) 2_657 ?
C6 C5 1.367(9) . ?
C6 N5 1.523(8) 2_657 ?
C6 C7 1.551(9) 2_657 ?
C6 H6 0.99(10) . ?
C5 C6 0.941(9) 2_657 ?
C5 C5 1.466(13) 2_657 ?
C5 C7 1.650(9) 2_657 ?
C5 H5 0.91(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O1 180 . 5_666 ?
O1 Yb1 O1 100.4(3) . 6_565 ?
O1 Yb1 O1 79.6(3) 5_666 6_565 ?
O1 Yb1 O1 79.6(3) . 2_656 ?
O1 Yb1 O1 100.4(3) 5_666 2_656 ?
O1 Yb1 O1 180 6_565 2_656 ?
O1 Yb1 O2 17.60(13) . . ?
O1 Yb1 O2 162.40(13) 5_666 . ?
O1 Yb1 O2 91.0(2) 6_565 . ?
O1 Yb1 O2 89.0(2) 2_656 . ?
O1 Yb1 O2 162.40(13) . 5_666 ?
O1 Yb1 O2 17.60(13) 5_666 5_666 ?
O1 Yb1 O2 89.0(2) 6_565 5_666 ?
O1 Yb1 O2 91.0(2) 2_656 5_666 ?
O2 Yb1 O2 180 . 5_666 ?
O1 Yb1 O2 91.0(2) . 6_565 ?
O1 Yb1 O2 89.0(2) 5_666 6_565 ?
O1 Yb1 O2 17.60(13) 6_565 6_565 ?
O1 Yb1 O2 162.40(13) 2_656 6_565 ?
O2 Yb1 O2 78.3(3) . 6_565 ?
O2 Yb1 O2 101.7(3) 5_666 6_565 ?
O1 Yb1 O2 89.0(2) . 2_656 ?
O1 Yb1 O2 91.0(2) 5_666 2_656 ?
O1 Yb1 O2 162.40(13) 6_565 2_656 ?
O1 Yb1 O2 17.60(13) 2_656 2_656 ?
O2 Yb1 O2 101.7(3) . 2_656 ?
O2 Yb1 O2 78.3(3) 5_666 2_656 ?
O2 Yb1 O2 180 6_565 2_656 ?
O1 Yb1 N1 90.69(17) . 5_666 ?
O1 Yb1 N1 89.31(17) 5_666 5_666 ?
O1 Yb1 N1 74.39(18) 6_565 5_666 ?
O1 Yb1 N1 105.61(18) 2_656 5_666 ?
O2 Yb1 N1 102.53(18) . 5_666 ?
O2 Yb1 N1 77.47(18) 5_666 5_666 ?
O2 Yb1 N1 89.19(18) 6_565 5_666 ?
O2 Yb1 N1 90.81(18) 2_656 5_666 ?
O1 Yb1 N1 105.61(18) . 6_565 ?
O1 Yb1 N1 74.39(18) 5_666 6_565 ?
O1 Yb1 N1 89.31(17) 6_565 6_565 ?
O1 Yb1 N1 90.69(17) 2_656 6_565 ?
O2 Yb1 N1 90.81(18) . 6_565 ?
O2 Yb1 N1 89.19(18) 5_666 6_565 ?
O2 Yb1 N1 77.47(18) 6_565 6_565 ?
O2 Yb1 N1 102.53(18) 2_656 6_565 ?
N1 Yb1 N1 158.9(2) 5_666 6_565 ?
O1 Yb1 N1 74.39(18) . 2_656 ?
O1 Yb1 N1 105.61(18) 5_666 2_656 ?
O1 Yb1 N1 90.69(17) 6_565 2_656 ?
O1 Yb1 N1 89.31(17) 2_656 2_656 ?
O2 Yb1 N1 89.19(18) . 2_656 ?
O2 Yb1 N1 90.81(18) 5_666 2_656 ?
O2 Yb1 N1 102.53(18) 6_565 2_656 ?
O2 Yb1 N1 77.47(18) 2_656 2_656 ?
N1 Yb1 N1 21.1(2) 5_666 2_656 ?
N1 Yb1 N1 180 6_565 2_656 ?
O1 Yb1 N1 89.31(17) . . ?
O1 Yb1 N1 90.69(17) 5_666 . ?
O1 Yb1 N1 105.61(18) 6_565 . ?
O1 Yb1 N1 74.39(18) 2_656 . ?
O2 Yb1 N1 77.47(18) . . ?
O2 Yb1 N1 102.53(18) 5_666 . ?
O2 Yb1 N1 90.81(18) 6_565 . ?
O2 Yb1 N1 89.19(18) 2_656 . ?
N1 Yb1 N1 180 5_666 . ?
N1 Yb1 N1 21.1(2) 6_565 . ?
N1 Yb1 N1 158.9(2) 2_656 . ?
O1 Yb1 H2B 7(2) . . ?
O1 Yb1 H2B 173(2) 5_666 . ?
O1 Yb1 H2B 106.5(15) 6_565 . ?
O1 Yb1 H2B 73.5(15) 2_656 . ?
O2 Yb1 H2B 18.6(13) . . ?
O2 Yb1 H2B 161.4(13) 5_666 . ?
O2 Yb1 H2B 95.8(14) 6_565 . ?
O2 Yb1 H2B 84.2(14) 2_656 . ?
N1 Yb1 H2B 96(2) 5_666 . ?
N1 Yb1 H2B 101.0(19) 6_565 . ?
N1 Yb1 H2B 79.0(19) 2_656 . ?
N1 Yb1 H2B 84(2) . . ?
C1 Co1 C1 16.3(3) . 6_565 ?
C1 Co1 C1 163.7(3) . 2_756 ?
C1 Co1 C1 180 6_565 2_756 ?
C1 Co1 C1 180 . 5_766 ?
C1 Co1 C1 163.7(3) 6_565 5_766 ?
C1 Co1 C1 16.3(3) 2_756 5_766 ?
C1 Co1 C2 74.6(2) . 5_766 ?
C1 Co1 C2 90.0(2) 6_565 5_766 ?
C1 Co1 C2 90.0(2) 2_756 5_766 ?
C1 Co1 C2 105.4(2) 5_766 5_766 ?
C1 Co1 C2 90.0(2) . 6_565 ?
C1 Co1 C2 105.4(2) 6_565 6_565 ?
C1 Co1 C2 74.6(2) 2_756 6_565 ?
C1 Co1 C2 90.0(2) 5_766 6_565 ?
C2 Co1 C2 41.9(3) 5_766 6_565 ?
C1 Co1 C2 90.0(2) . 2_756 ?
C1 Co1 C2 74.6(2) 6_565 2_756 ?
C1 Co1 C2 105.4(2) 2_756 2_756 ?
C1 Co1 C2 90.0(2) 5_766 2_756 ?
C2 Co1 C2 138.1(3) 5_766 2_756 ?
C2 Co1 C2 180.00(12) 6_565 2_756 ?
C1 Co1 C2 105.4(2) . . ?
C1 Co1 C2 90.0(2) 6_565 . ?
C1 Co1 C2 90.0(2) 2_756 . ?
C1 Co1 C2 74.6(2) 5_766 . ?
C2 Co1 C2 180 5_766 . ?
C2 Co1 C2 138.1(3) 6_565 . ?
C2 Co1 C2 41.9(3) 2_756 . ?
C1 Co1 C3 86.2(2) . . ?
C1 Co1 C3 91.6(2) 6_565 . ?
C1 Co1 C3 88.4(2) 2_756 . ?
C1 Co1 C3 93.8(2) 5_766 . ?
C2 Co1 C3 90.2(2) 5_766 . ?
C2 Co1 C3 51.9(2) 6_565 . ?
C2 Co1 C3 128.1(2) 2_756 . ?
C2 Co1 C3 89.8(2) . . ?
C1 Co1 C3 91.6(2) . 6_565 ?
C1 Co1 C3 86.2(2) 6_565 6_565 ?
C1 Co1 C3 93.8(2) 2_756 6_565 ?
C1 Co1 C3 88.4(2) 5_766 6_565 ?
C2 Co1 C3 128.1(2) 5_766 6_565 ?
C2 Co1 C3 89.8(2) 6_565 6_565 ?
C2 Co1 C3 90.2(2) 2_756 6_565 ?
C2 Co1 C3 51.9(2) . 6_565 ?
C3 Co1 C3 38.3(3) . 6_565 ?
C1 Co1 C3 88.4(2) . 2_756 ?
C1 Co1 C3 93.8(2) 6_565 2_756 ?
C1 Co1 C3 86.2(2) 2_756 2_756 ?
C1 Co1 C3 91.6(2) 5_766 2_756 ?
C2 Co1 C3 51.9(2) 5_766 2_756 ?
C2 Co1 C3 90.2(2) 6_565 2_756 ?
C2 Co1 C3 89.8(2) 2_756 2_756 ?
C2 Co1 C3 128.1(2) . 2_756 ?
C3 Co1 C3 141.7(3) . 2_756 ?
C3 Co1 C3 180 6_565 2_756 ?
C1 Co1 C3 93.8(2) . 5_766 ?
C1 Co1 C3 88.4(2) 6_565 5_766 ?
C1 Co1 C3 91.6(2) 2_756 5_766 ?
C1 Co1 C3 86.2(2) 5_766 5_766 ?
C2 Co1 C3 89.8(2) 5_766 5_766 ?
C2 Co1 C3 128.1(2) 6_565 5_766 ?
C2 Co1 C3 51.9(2) 2_756 5_766 ?
C2 Co1 C3 90.2(2) . 5_766 ?
C3 Co1 C3 180 . 5_766 ?
C3 Co1 C3 141.7(3) 6_565 5_766 ?
C3 Co1 C3 38.3(3) 2_756 5_766 ?
O2 O1 C8 120.3(7) . . ?
O2 O1 Yb1 86.7(6) . . ?
C8 O1 Yb1 137.4(4) . . ?
C8 O1 H2A 89(3) . . ?
Yb1 O1 H2A 106(3) . . ?
O2 O1 H2B 90(7) . . ?
C8 O1 H2B 74(9) . . ?
Yb1 O1 H2B 143(10) . . ?
H2A O1 H2B 90(8) . . ?
O1 O2 Yb1 75.7(6) . . ?
C8 O2 Yb1 109.2(3) . . ?
O1 O2 H2A 124(5) . . ?
C8 O2 H2A 85(5) . . ?
Yb1 O2 H2A 128(5) . . ?
Yb1 O2 H2B 108(6) . . ?
H2A O2 H2B 115(8) . . ?
N1 N1 C1 82.0(3) 6_565 . ?
N1 N1 C1 58.8(3) 6_565 6_565 ?
N1 N1 Yb1 79.46(12) 6_565 . ?
C1 N1 Yb1 161.3(4) . . ?
C1 N1 Yb1 138.1(4) 6_565 . ?
C1 C1 N1 98.0(3) 6_565 . ?
C1 C1 N1 58.7(3) 6_565 6_565 ?
C1 C1 Co1 81.86(14) 6_565 . ?
N1 C1 Co1 178.2(5) . . ?
N1 C1 Co1 140.6(4) 6_565 . ?
N2 C2 C2 110.8(3) . 2_756 ?
N2 C2 C3 115.5(5) . 6_565 ?
C2 C2 C3 125.8(4) 2_756 6_565 ?
N2 C2 Co1 178.9(5) . . ?
C2 C2 Co1 69.04(15) 2_756 . ?
C3 C2 Co1 64.1(3) 6_565 . ?
N3 C3 C3 107.9(4) . 6_565 ?
N3 C3 C2 117.0(5) . 6_565 ?
C3 C3 C2 133.7(3) 6_565 6_565 ?
N3 C3 Co1 178.0(5) . . ?
C3 C3 Co1 70.83(17) 6_565 . ?
C2 C3 Co1 64.0(3) 6_565 . ?
N3 C3 N3 73.5(5) . 6_565 ?
C2 C3 N3 164.9(4) 6_565 6_565 ?
Co1 C3 N3 105.2(3) . 6_565 ?
N5 C4 C8 118.8(5) . . ?
N5 C4 C6 49.5(4) . 2_657 ?
C8 C4 C6 70.4(4) . 2_657 ?
N5 C4 H4 118(4) . . ?
C8 C4 H4 124(4) . . ?
C6 C4 H4 163(4) 2_657 . ?
C4 N5 C5 123.5(5) . . ?
C4 N5 C6 88.3(5) . 2_657 ?
C4 N5 H5N 121(6) . . ?
C5 N5 H5N 115(6) . . ?
C6 N5 H5N 149(6) 2_657 . ?
O1 C8 C7 121.5(5) . . ?
O1 C8 C4 120.3(5) . . ?
C7 C8 C4 118.2(5) . . ?
C7 C8 O2 103.0(4) . . ?
C4 C8 O2 138.7(5) . . ?
O1 C8 C6 167.9(5) . 2_657 ?
C7 C8 C6 50.0(3) . 2_657 ?
C4 C8 C6 68.7(4) . 2_657 ?
O2 C8 C6 152.5(4) . 2_657 ?
C7 C8 H2B 121(4) . . ?
C4 C8 H2B 115(2) . . ?
C6 C8 H2B 162(4) 2_657 . ?
C8 C7 C6 120.6(5) . . ?
C8 C7 C6 87.0(4) . 2_657 ?
C8 C7 C5 104.7(5) . 2_657 ?
C6 C7 C5 50.5(4) 2_657 2_657 ?
C8 C7 H7 118(5) . . ?
C6 C7 H7 122(5) . . ?
C6 C7 H7 152(5) 2_657 . ?
C5 C7 H7 126(5) 2_657 . ?
C6 C6 C5 94.4(7) 2_657 2_657 ?
C5 C6 C5 76.4(8) 2_657 . ?
C6 C6 C7 81.9(7) 2_657 . ?
C5 C6 C7 88.3(6) 2_657 . ?
C5 C6 C7 120.0(6) . . ?
C6 C6 N5 144.6(4) 2_657 2_657 ?
C5 C6 N5 61.0(6) 2_657 2_657 ?
C5 C6 N5 102.9(5) . 2_657 ?
C7 C6 N5 119.3(5) . 2_657 ?
C6 C6 C7 62.0(6) 2_657 2_657 ?
C5 C6 C7 144.8(8) 2_657 2_657 ?
C5 C6 C7 68.5(4) . 2_657 ?
C7 C6 C7 111.7(6) . 2_657 ?
N5 C6 C7 123.5(5) 2_657 2_657 ?
C6 C6 C4 137.2(9) 2_657 2_657 ?
C5 C6 C4 101.3(6) 2_657 2_657 ?
C5 C6 C4 102.5(5) . 2_657 ?
C7 C6 C4 137.4(5) . 2_657 ?
C7 C6 C4 83.6(4) 2_657 2_657 ?
C6 C6 C8 102.7(8) 2_657 2_657 ?
C5 C6 C8 135.1(7) 2_657 2_657 ?
C5 C6 C8 88.2(4) . 2_657 ?
C7 C6 C8 134.7(6) . 2_657 ?
N5 C6 C8 82.6(4) 2_657 2_657 ?
C6 C6 H6 152(6) 2_657 . ?
C5 C6 H6 103(6) 2_657 . ?
C5 C6 H6 120(6) . . ?
C7 C6 H6 120(6) . . ?
C7 C6 H6 92(6) 2_657 . ?
C8 C6 H6 50(6) 2_657 . ?
C6 C5 N5 81.4(6) 2_657 . ?
N5 C5 C6 118.8(6) . . ?
C6 C5 C5 65.0(6) 2_657 2_657 ?
N5 C5 C5 107.0(7) . 2_657 ?
C6 C5 C7 56.9(6) 2_657 2_657 ?
N5 C5 C7 113.3(5) . 2_657 ?
C6 C5 C7 61.0(4) . 2_657 ?
C5 C5 C7 99.5(4) 2_657 2_657 ?
C6 C5 H5 154(5) 2_657 . ?
N5 C5 H5 114(5) . . ?
C6 C5 H5 128(5) . . ?
C5 C5 H5 125(5) 2_657 . ?
C7 C5 H5 97(5) 2_657 . ?

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
Yb1 O1 O2 C8 -145.2(7) . . . . ?
C8 O1 O2 Yb1 145.2(7) . . . . ?
N1 N1 C1 C1 0.0000(10) 6_565 . . 6_565 ?
Yb1 N1 C1 C1 8.7(13) . . . 6_565 ?
C1 N1 C1 N1 0.000(2) 6_565 . . 6_565 ?
Yb1 N1 C1 N1 8.7(13) . . . 6_565 ?
C1 Co1 C1 C1 180.000(2) 2_756 . . 6_565 ?
C2 Co1 C1 C1 -159.89(16) 5_766 . . 6_565 ?
C2 Co1 C1 C1 160.64(15) 6_565 . . 6_565 ?
C2 Co1 C1 C1 -19.36(15) 2_756 . . 6_565 ?
C2 Co1 C1 C1 20.11(16) . . . 6_565 ?
C3 Co1 C1 C1 108.85(17) . . . 6_565 ?
C3 Co1 C1 C1 70.86(17) 6_565 . . 6_565 ?
C3 Co1 C1 C1 -109.14(17) 2_756 . . 6_565 ?
C3 Co1 C1 C1 -71.15(17) 5_766 . . 6_565 ?
C1 Co1 C1 N1 2.4(6) 6_565 . . 6_565 ?
C1 Co1 C1 N1 -177.6(6) 2_756 . . 6_565 ?
C2 Co1 C1 N1 -157.4(7) 5_766 . . 6_565 ?
C2 Co1 C1 N1 163.1(6) 6_565 . . 6_565 ?
C2 Co1 C1 N1 -16.9(6) 2_756 . . 6_565 ?
C2 Co1 C1 N1 22.6(7) . . . 6_565 ?
C3 Co1 C1 N1 111.3(6) . . . 6_565 ?
C3 Co1 C1 N1 73.3(6) 6_565 . . 6_565 ?
C3 Co1 C1 N1 -106.7(6) 2_756 . . 6_565 ?
C3 Co1 C1 N1 -68.7(6) 5_766 . . 6_565 ?
C1 Co1 C2 C2 -72.1(5) . . . 2_756 ?
C1 Co1 C2 C2 -66.6(4) 6_565 . . 2_756 ?
C1 Co1 C2 C2 113.4(4) 2_756 . . 2_756 ?
C1 Co1 C2 C2 107.9(5) 5_766 . . 2_756 ?
C2 Co1 C2 C2 180.000(3) 6_565 . . 2_756 ?
C3 Co1 C2 C2 -158.2(5) . . . 2_756 ?
C3 Co1 C2 C2 -151.8(6) 6_565 . . 2_756 ?
C3 Co1 C2 C2 28.2(6) 2_756 . . 2_756 ?
C3 Co1 C2 C2 21.8(5) 5_766 . . 2_756 ?
C1 Co1 C2 C3 79.7(3) . . . 6_565 ?
C1 Co1 C2 C3 85.2(3) 6_565 . . 6_565 ?
C1 Co1 C2 C3 -94.8(3) 2_756 . . 6_565 ?
C1 Co1 C2 C3 -100.3(3) 5_766 . . 6_565 ?
C2 Co1 C2 C3 -28.2(6) 6_565 . . 6_565 ?
C2 Co1 C2 C3 151.8(6) 2_756 . . 6_565 ?
C3 Co1 C2 C3 -6.38(15) . . . 6_565 ?
C3 Co1 C2 C3 180.000(2) 2_756 . . 6_565 ?
C3 Co1 C2 C3 173.62(15) 5_766 . . 6_565 ?
C3 N3 C3 C2 168.4(5) 6_565 . . 6_565 ?
C3 N3 C3 N3 0.000(2) 6_565 . . 6_565 ?
C8 C4 N5 C5 0.7(9) . . . . ?
C6 C4 N5 C5 13.9(5) 2_657 . . . ?
C8 C4 N5 C6 -13.2(6) . . . 2_657 ?
O2 O1 C8 C7 -15.7(11) . . . . ?
Yb1 O1 C8 C7 106.9(6) . . . . ?
O2 O1 C8 C4 165.8(8) . . . . ?
Yb1 O1 C8 C4 -71.6(8) . . . . ?
Yb1 O1 C8 O2 122.6(12) . . . . ?
O2 O1 C8 C6 -58(2) . . . 2_657 ?
Yb1 O1 C8 C6 64(2) . . . 2_657 ?
N5 C4 C8 O1 -178.4(5) . . . . ?
C6 C4 C8 O1 171.0(6) 2_657 . . . ?
N5 C4 C8 C7 3.1(8) . . . . ?
C6 C4 C8 C7 -7.6(5) 2_657 . . . ?
N5 C4 C8 O2 -171.4(5) . . . . ?
C6 C4 C8 O2 177.9(7) 2_657 . . . ?
N5 C4 C8 C6 10.7(5) . . . 2_657 ?
Yb1 O2 C8 O1 -35.9(8) . . . . ?
O1 O2 C8 C7 166.3(10) . . . . ?
Yb1 O2 C8 C7 130.4(4) . . . . ?
O1 O2 C8 C4 -18.7(11) . . . . ?
Yb1 O2 C8 C4 -54.5(7) . . . . ?
O1 O2 C8 C6 157.2(11) . . . 2_657 ?
Yb1 O2 C8 C6 121.3(8) . . . 2_657 ?
O1 C8 C7 C6 176.8(6) . . . . ?
C4 C8 C7 C6 -4.7(9) . . . . ?
O2 C8 C7 C6 171.5(5) . . . . ?
C6 C8 C7 C6 -14.0(4) 2_657 . . . ?
O1 C8 C7 C6 -169.3(5) . . . 2_657 ?
C4 C8 C7 C6 9.2(6) . . . 2_657 ?
O2 C8 C7 C6 -174.5(4) . . . 2_657 ?
O1 C8 C7 C5 143.0(5) . . . 2_657 ?
C4 C8 C7 C5 -38.5(7) . . . 2_657 ?
O2 C8 C7 C5 137.8(4) . . . 2_657 ?
C6 C8 C7 C5 -47.7(4) 2_657 . . 2_657 ?
C8 C7 C6 C6 24.1(7) . . . 2_657 ?
C5 C7 C6 C6 94.7(7) 2_657 . . 2_657 ?
C8 C7 C6 C5 -70.6(8) . . . 2_657 ?
C6 C7 C6 C5 -94.7(7) 2_657 . . 2_657 ?
C8 C7 C6 C5 2.7(10) . . . . ?
C6 C7 C6 C5 -21.5(6) 2_657 . . . ?
C5 C7 C6 C5 73.2(9) 2_657 . . . ?
C8 C7 C6 N5 -125.6(6) . . . 2_657 ?
C6 C7 C6 N5 -149.8(8) 2_657 . . 2_657 ?
C5 C7 C6 N5 -55.1(6) 2_657 . . 2_657 ?
C8 C7 C6 C7 79.6(8) . . . 2_657 ?
C6 C7 C6 C7 55.5(5) 2_657 . . 2_657 ?
C5 C7 C6 C7 150.2(8) 2_657 . . 2_657 ?
C8 C7 C6 C4 -175.6(6) . . . 2_657 ?
C6 C7 C6 C4 160.3(10) 2_657 . . 2_657 ?
C5 C7 C6 C4 -105.0(10) 2_657 . . 2_657 ?
C8 C7 C6 C8 124.1(6) . . . 2_657 ?
C6 C7 C6 C8 99.9(8) 2_657 . . 2_657 ?
C5 C7 C6 C8 -165.4(10) 2_657 . . 2_657 ?
C4 N5 C5 C6 -23.2(8) . . . 2_657 ?
C4 N5 C5 C6 -2.9(10) . . . . ?
C6 N5 C5 C6 20.4(6) 2_657 . . . ?
C4 N5 C5 C5 37.2(6) . . . 2_657 ?
C6 N5 C5 C5 60.5(5) 2_657 . . 2_657 ?
C4 N5 C5 C7 -71.4(7) . . . 2_657 ?
C6 N5 C5 C7 -48.2(6) 2_657 . . 2_657 ?
C5 C6 C5 C6 111.9(12) 2_657 . . 2_657 ?
C7 C6 C5 C6 31.9(9) . . . 2_657 ?
N5 C6 C5 C6 167.3(10) 2_657 . . 2_657 ?
C7 C6 C5 C6 -71.4(7) 2_657 . . 2_657 ?
C4 C6 C5 C6 -149.3(9) 2_657 . . 2_657 ?
C8 C6 C5 C6 -110.7(8) 2_657 . . 2_657 ?
C6 C6 C5 N5 -30.7(9) 2_657 . . . ?
C5 C6 C5 N5 81.1(9) 2_657 . . . ?
C7 C6 C5 N5 1.1(10) . . . . ?
N5 C6 C5 N5 136.6(6) 2_657 . . . ?
C7 C6 C5 N5 -102.2(6) 2_657 . . . ?
C4 C6 C5 N5 179.9(5) 2_657 . . . ?
C8 C6 C5 N5 -141.5(6) 2_657 . . . ?
C6 C6 C5 C5 -111.9(12) 2_657 . . 2_657 ?
C7 C6 C5 C5 -80.0(7) . . . 2_657 ?
N5 C6 C5 C5 55.4(7) 2_657 . . 2_657 ?
C7 C6 C5 C5 176.7(7) 2_657 . . 2_657 ?
C4 C6 C5 C5 98.8(7) 2_657 . . 2_657 ?
C8 C6 C5 C5 137.4(7) 2_657 . . 2_657 ?
C6 C6 C5 C7 71.4(7) 2_657 . . 2_657 ?
C5 C6 C5 C7 -176.7(7) 2_657 . . 2_657 ?
C7 C6 C5 C7 103.3(7) . . . 2_657 ?
N5 C6 C5 C7 -121.3(5) 2_657 . . 2_657 ?
C4 C6 C5 C7 -77.9(4) 2_657 . . 2_657 ?
C8 C6 C5 C7 -39.3(3) 2_657 . . 2_657 ?


# END of CIF
_exptl_crystal_preparation       ', Magnetic properties,Luminescent'
