# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1811806'
_audit_update_record             
;
2018-05-01 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;

_audit_creation_date             2017-06-02T10:44:57-00:00
_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         'C10 H12 Co N8 Nd O6, C2 H2 N O, 4(H2 O)'
_chemical_formula_sum            'C12 H22 Co N9 Nd O11'
_chemical_formula_weight         671.55

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5982(2)
_cell_length_b                   10.1946(2)
_cell_length_c                   14.0611(4)
_cell_angle_alpha                76.1670(10)
_cell_angle_beta                 75.0010(10)
_cell_angle_gamma                90.050(2)
_cell_volume                     1153.42(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    17373
_cell_measurement_theta_min      2.251
_cell_measurement_theta_max      25.051
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664

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

_exptl_absorpt_coefficient_mu    3.016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

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

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_number            17373
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_max         25.051
_diffrn_reflns_theta_full        25.051
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             4073
_reflns_number_gt                3604
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APEX 3 (Bruker 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0441P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4073
_refine_ls_number_parameters     395
_refine_ls_number_restraints     18
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0575
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.162

#----------------------------------------------------------------------------#
#                   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'
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'
Nd Nd -0.1943 3.0179 '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'

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
Nd1 Nd 0.32684(3) 0.28865(2) 0.32015(2) 0.00615(9) Uani 1 1 d . . . . .
Co1 Co 0.83501(7) 0.64947(6) 0.29768(4) 0.00662(14) Uani 1 1 d . . . . .
O4 O 0.3885(4) 0.4795(3) 0.1599(3) 0.0143(7) Uani 1 1 d D . . . .
O3 O 0.5723(4) 0.2358(3) 0.1978(3) 0.0158(7) Uani 1 1 d D . . . .
O6 O 1.0830(4) 0.1706(3) 0.4498(2) 0.0127(7) Uani 1 1 d . . . . .
O1 O 0.1490(4) 0.2370(4) 0.2179(3) 0.0149(7) Uani 1 1 d D . . . .
O2 O 0.3261(4) 0.0446(3) 0.3089(3) 0.0175(8) Uani 1 1 d D . . . .
O5 O 0.4642(4) 0.1586(3) 0.4423(2) 0.0137(7) Uani 1 1 d . . . . .
O8 O 0.9035(4) 0.3490(4) 0.1322(3) 0.0164(7) Uani 1 1 d D . . . .
N8 N 0.9311(4) 0.1703(4) 0.4475(3) 0.0094(8) Uani 1 1 d . . . . .
O11 O 0.6828(5) 0.5446(4) 0.0244(3) 0.0273(9) Uani 1 1 d D . . . .
N3 N 1.0820(5) 0.8658(4) 0.2940(3) 0.0140(9) Uani 1 1 d . . . . .
O10 O 0.3652(4) 0.7484(4) 0.1724(3) 0.0218(8) Uani 1 1 d D . . . .
N1 N 1.0941(5) 0.4498(4) 0.3165(3) 0.0113(8) Uani 1 1 d . . . . .
N2 N 0.5864(5) 0.8604(4) 0.2772(3) 0.0145(9) Uani 1 1 d . . . . .
N6 N 0.7225(5) 0.6009(4) 0.5272(3) 0.0147(9) Uani 1 1 d . . . . .
O9 O 0.5364(4) 0.1404(4) 0.0415(3) 0.0221(8) Uani 1 1 d D . . . .
N5 N 0.5805(5) 0.4365(4) 0.3068(3) 0.0117(8) Uani 1 1 d . . . . .
C3 C 0.9866(5) 0.7845(5) 0.2952(3) 0.0084(9) Uani 1 1 d . . . . .
C2 C 0.6800(5) 0.7810(5) 0.2847(3) 0.0097(9) Uani 1 1 d . . . . .
O7 O 0.2141(4) 0.0807(4) 0.0853(3) 0.0281(9) Uani 1 1 d . . . . .
C1 C 0.9928(5) 0.5223(4) 0.3109(3) 0.0075(9) Uani 1 1 d . . . . .
N7 N 0.6155(4) 0.1638(4) 0.4441(3) 0.0107(8) Uani 1 1 d . . . . .
C5 C 0.6789(5) 0.5153(5) 0.3032(3) 0.0089(9) Uani 1 1 d . . . . .
C6 C 0.7636(5) 0.6174(4) 0.4407(4) 0.0097(9) Uani 1 1 d . . . . .
C9 C 0.8748(6) 0.0834(5) 0.4034(3) 0.0113(9) Uani 1 1 d . . . . .
N9 N 0.1091(5) 0.0398(4) 0.0440(3) 0.0153(9) Uani 1 1 d . . . . .
N4 N 0.9581(5) 0.6814(4) 0.0697(3) 0.0169(9) Uani 1 1 d . . . . .
C10 C 0.7177(6) 0.0806(5) 0.4014(3) 0.0117(10) Uani 1 1 d . . . . .
C4 C 0.9101(5) 0.6747(4) 0.1551(4) 0.0099(9) Uani 1 1 d . . . . .
C8 C 0.8303(5) 0.2548(4) 0.4907(3) 0.0090(9) Uani 1 1 d . . . . .
C12 C -0.0496(6) 0.0328(5) 0.0895(4) 0.0125(10) Uani 1 1 d D . . . .
C7 C 0.6720(6) 0.2511(5) 0.4885(3) 0.0123(10) Uani 1 1 d . . . . .
C11 C 0.1593(6) 0.0077(5) -0.0461(4) 0.0142(10) Uani 1 1 d D . . . .
H2B H 0.257(5) -0.008(5) 0.300(4) 0.025(16) Uiso 1 1 d D . . . .
H1B H 0.085(7) 0.293(5) 0.197(5) 0.04(2) Uiso 1 1 d D . . . .
H1A H 0.152(9) 0.177(6) 0.184(5) 0.06(2) Uiso 1 1 d D . . . .
H2A H 0.400(6) -0.012(5) 0.303(5) 0.05(2) Uiso 1 1 d D . . . .
H9 H 0.943(6) 0.020(5) 0.375(3) 0.002(11) Uiso 1 1 d . . . . .
H7 H 0.593(7) 0.312(5) 0.519(4) 0.019(14) Uiso 1 1 d . . . . .
H8 H 0.875(6) 0.315(5) 0.526(4) 0.017(14) Uiso 1 1 d . . . . .
H4A H 0.485(4) 0.506(6) 0.125(4) 0.037(19) Uiso 1 1 d D . . . .
H10 H 0.675(6) 0.018(5) 0.376(4) 0.010(13) Uiso 1 1 d . . . . .
H4B H 0.368(9) 0.561(3) 0.164(6) 0.06(3) Uiso 1 1 d D . . . .
H12 H -0.080(6) 0.049(5) 0.151(2) 0.012(13) Uiso 1 1 d D . . . .
H3A H 0.664(4) 0.275(5) 0.186(4) 0.016(14) Uiso 1 1 d D . . . .
H3B H 0.580(11) 0.201(9) 0.147(5) 0.09(3) Uiso 1 1 d D . . . .
H11 H 0.265(3) 0.021(5) -0.076(4) 0.021(15) Uiso 1 1 d D . . . .
H11B H 0.698(9) 0.534(8) -0.035(3) 0.06(2) Uiso 1 1 d D . . . .
H10A H 0.429(6) 0.767(6) 0.205(4) 0.028(17) Uiso 1 1 d D . . . .
H11A H 0.761(5) 0.598(5) 0.021(5) 0.032(18) Uiso 1 1 d D . . . .
H10B H 0.276(4) 0.767(7) 0.207(4) 0.04(2) Uiso 1 1 d D . . . .
H8A H 0.939(8) 0.351(7) 0.069(2) 0.05(2) Uiso 1 1 d D . . . .
H9A H 0.565(6) 0.186(5) -0.019(2) 0.015(14) Uiso 1 1 d D . . . .
H9B H 0.449(5) 0.103(7) 0.039(6) 0.06(3) Uiso 1 1 d D . . . .
H8B H 0.889(8) 0.434(2) 0.118(5) 0.036(19) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   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
Nd1 O5 2.463(3) . ?
Nd1 O6 2.477(3) 1_455 ?
Nd1 O1 2.486(3) . ?
Nd1 O3 2.504(3) . ?
Nd1 O2 2.530(3) . ?
Nd1 O4 2.535(3) . ?
Nd1 N5 2.591(4) . ?
Nd1 N1 2.593(4) 1_455 ?
Nd1 N6 2.596(4) 2_666 ?
Co1 C3 1.883(5) . ?
Co1 C5 1.889(5) . ?
Co1 C1 1.890(5) . ?
Co1 C6 1.891(5) . ?
Co1 C4 1.893(5) . ?
Co1 C2 1.902(5) . ?
O6 N8 1.315(5) . ?
O6 Nd1 2.477(3) 1_655 ?
O1 H1B 0.85(2) . ?
O1 H1A 0.85(2) . ?
O2 H2B 0.85(2) . ?
O2 H2A 0.86(2) . ?
O5 N7 1.309(5) . ?
N8 C9 1.350(6) . ?
N8 C8 1.357(6) . ?
N3 C3 1.159(6) . ?
N1 C1 1.149(6) . ?
N1 Nd1 2.593(4) 1_655 ?
N2 C2 1.148(6) . ?
N6 C6 1.146(6) . ?
N6 Nd1 2.596(4) 2_666 ?
N5 C5 1.149(6) . ?
O7 N9 1.308(5) . ?
N7 C10 1.351(6) . ?
N7 C7 1.356(6) . ?
C9 C10 1.359(7) . ?
C9 H9 0.96(5) . ?
N9 C12 1.343(6) . ?
N9 C11 1.347(6) . ?
N4 C4 1.150(6) . ?
C10 H10 0.92(5) . ?
C8 C7 1.370(7) . ?
C8 H8 1.01(5) . ?
C12 C11 1.360(7) 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
O5 Nd1 O6 82.42(10) . 1_455 ?
O5 Nd1 O1 136.71(11) . . ?
O6 Nd1 O1 76.32(11) 1_455 . ?
O5 Nd1 O3 80.76(11) . . ?
O6 Nd1 O3 139.59(11) 1_455 . ?
O1 Nd1 O3 91.57(12) . . ?
O5 Nd1 O2 71.29(11) . . ?
O6 Nd1 O2 73.71(11) 1_455 . ?
O1 Nd1 O2 66.73(11) . . ?
O3 Nd1 O2 66.14(11) . . ?
O5 Nd1 O4 139.75(11) . . ?
O6 Nd1 O4 136.94(11) 1_455 . ?
O1 Nd1 O4 74.19(11) . . ?
O3 Nd1 O4 71.95(11) . . ?
O2 Nd1 O4 120.30(12) . . ?
O5 Nd1 N5 73.18(11) . . ?
O6 Nd1 N5 139.51(11) 1_455 . ?
O1 Nd1 N5 142.18(12) . . ?
O3 Nd1 N5 67.89(12) . . ?
O2 Nd1 N5 125.05(12) . . ?
O4 Nd1 N5 69.41(11) . . ?
O5 Nd1 N1 139.37(11) . 1_455 ?
O6 Nd1 N1 72.42(11) 1_455 1_455 ?
O1 Nd1 N1 67.42(12) . 1_455 ?
O3 Nd1 N1 138.06(12) . 1_455 ?
O2 Nd1 N1 127.77(11) . 1_455 ?
O4 Nd1 N1 67.61(11) . 1_455 ?
N5 Nd1 N1 106.46(12) . 1_455 ?
O5 Nd1 N6 72.34(12) . 2_666 ?
O6 Nd1 N6 72.27(12) 1_455 2_666 ?
O1 Nd1 N6 132.71(12) . 2_666 ?
O3 Nd1 N6 134.74(12) . 2_666 ?
O2 Nd1 N6 132.59(13) . 2_666 ?
O4 Nd1 N6 107.10(12) . 2_666 ?
N5 Nd1 N6 69.79(12) . 2_666 ?
N1 Nd1 N6 69.88(12) 1_455 2_666 ?
C3 Co1 C5 178.43(19) . . ?
C3 Co1 C1 88.38(18) . . ?
C5 Co1 C1 92.50(19) . . ?
C3 Co1 C6 89.51(19) . . ?
C5 Co1 C6 89.20(19) . . ?
C1 Co1 C6 89.97(19) . . ?
C3 Co1 C4 91.28(19) . . ?
C5 Co1 C4 90.05(18) . . ?
C1 Co1 C4 87.91(19) . . ?
C6 Co1 C4 177.72(19) . . ?
C3 Co1 C2 90.08(18) . . ?
C5 Co1 C2 89.03(19) . . ?
C1 Co1 C2 178.46(18) . . ?
C6 Co1 C2 89.86(19) . . ?
C4 Co1 C2 92.29(19) . . ?
Nd1 O4 H4A 122(4) . . ?
Nd1 O4 H4B 120(5) . . ?
H4A O4 H4B 90(6) . . ?
Nd1 O3 H3A 123(4) . . ?
Nd1 O3 H3B 130(6) . . ?
H3A O3 H3B 103(7) . . ?
N8 O6 Nd1 129.9(3) . 1_655 ?
Nd1 O1 H1B 122(5) . . ?
Nd1 O1 H1A 132(5) . . ?
H1B O1 H1A 105(6) . . ?
Nd1 O2 H2B 133(4) . . ?
Nd1 O2 H2A 133(5) . . ?
H2B O2 H2A 93(6) . . ?
N7 O5 Nd1 130.9(3) . . ?
H8A O8 H8B 91(6) . . ?
O6 N8 C9 119.6(4) . . ?
O6 N8 C8 120.5(4) . . ?
C9 N8 C8 119.9(4) . . ?
H11B O11 H11A 105(7) . . ?
H10A O10 H10B 101(6) . . ?
C1 N1 Nd1 177.4(3) . 1_655 ?
C6 N6 Nd1 146.6(4) . 2_666 ?
H9A O9 H9B 98(6) . . ?
C5 N5 Nd1 170.8(4) . . ?
N3 C3 Co1 178.7(4) . . ?
N2 C2 Co1 179.8(4) . . ?
N1 C1 Co1 176.9(4) . . ?
O5 N7 C10 119.6(4) . . ?
O5 N7 C7 121.3(4) . . ?
C10 N7 C7 119.1(4) . . ?
N5 C5 Co1 177.9(4) . . ?
N6 C6 Co1 178.3(4) . . ?
N8 C9 C10 120.3(4) . . ?
N8 C9 H9 121(3) . . ?
C10 C9 H9 119(3) . . ?
O7 N9 C12 120.5(4) . . ?
O7 N9 C11 120.2(4) . . ?
C12 N9 C11 119.3(4) . . ?
N7 C10 C9 120.6(4) . . ?
N7 C10 H10 118(3) . . ?
C9 C10 H10 122(3) . . ?
N4 C4 Co1 175.5(4) . . ?
N8 C8 C7 119.3(4) . . ?
N8 C8 H8 118(3) . . ?
C7 C8 H8 123(3) . . ?
N9 C12 C11 120.7(4) . 2 ?
N9 C12 H12 118(3) . . ?
C11 C12 H12 121(3) 2 . ?
N7 C7 C8 120.7(4) . . ?
N7 C7 H7 117(3) . . ?
C8 C7 H7 122(3) . . ?
N9 C11 C12 120.0(5) . 2 ?
N9 C11 H11 116(4) . . ?
C12 C11 H11 124(4) 2 . ?

