# 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. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1923022'
_audit_update_record             
;
2019-06-14 deposited with the CCDC.	2019-07-10 downloaded from the CCDC.
;
_audit_creation_date             2019-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 Gd2 N12 O22, 2(O)'
_chemical_formula_sum            'C12 Gd2 N12 O24'
_chemical_formula_weight         1010.74
_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 0.0030 0.0020 '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'
Gd Gd -0.1650 3.9040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7960 3.5670 '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                   9.0511(3)
_cell_length_b                   9.51690(10)
_cell_length_c                   9.6658(5)
_cell_angle_alpha                88.646(13)
_cell_angle_beta                 82.997(14)
_cell_angle_gamma                65.216(11)
_cell_volume                     749.92(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5010
_cell_measurement_theta_min      3.0730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.501
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8599
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.358
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       ?
_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                3115
_reflns_number_total             3417
_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    ?
_refine_diff_density_max         1.244
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.304
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.173
_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)+(0.0495P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Gd1 Gd 0.63477(3) 0.10665(3) -0.00017(2) 0.01404(10) Uani 1 1 d . . . . .
O1 O 0.2617(6) 0.0590(5) 0.5528(4) 0.0323(10) Uani 1 1 d . . . . .
O2 O 0.4369(5) 0.4238(5) 0.6480(4) 0.0264(9) Uani 1 1 d . . . . .
O3 O 0.4784(5) 0.2667(5) 0.2023(4) 0.0243(8) Uani 1 1 d . . . . .
O4 O 0.5490(5) -0.0657(4) 0.1166(4) 0.0200(8) Uani 1 1 d . . . . .
O5 O 0.8179(5) 0.0068(5) 0.1819(4) 0.0298(9) Uani 1 1 d . . . . .
O7 O 0.8452(5) -0.1385(5) -0.0950(4) 0.0320(10) Uani 1 1 d . . . . .
O8 O 0.4617(5) 0.3788(4) -0.0678(4) 0.0231(8) Uani 1 1 d . . . . .
O9 O 0.8139(6) 0.2424(5) 0.0020(4) 0.0324(10) Uani 1 1 d . . . . .
O10 O 0.7332(5) 0.1270(5) -0.2425(4) 0.0244(9) Uani 1 1 d . . . . .
O11 O 0.9256(6) 0.1946(5) -0.6797(4) 0.0307(10) Uani 1 1 d . . . . .
O12 O 0.9222(5) 0.4984(5) -0.3261(4) 0.0263(9) Uani 1 1 d . . . . .
N1 N 0.3477(6) 0.2379(5) 0.6124(5) 0.0225(10) Uani 1 1 d . . . . .
N2 N 0.3696(6) 0.1591(5) 0.3760(5) 0.0207(9) Uani 1 1 d . . . . .
N3 N 0.4530(6) 0.3491(5) 0.4253(5) 0.0200(9) Uani 1 1 d . . . . .
N4 N 0.8256(6) 0.1629(6) -0.4602(5) 0.0223(10) Uani 1 1 d . . . . .
N5 N 0.8261(6) 0.3168(5) -0.2712(4) 0.0213(10) Uani 1 1 d . . . . .
N6 N 0.9224(6) 0.3489(6) -0.5038(4) 0.0211(9) Uani 1 1 d . . . . .
C1 C 0.3239(7) 0.1504(6) 0.5187(6) 0.0204(11) Uani 1 1 d . . . . .
C2 C 0.4118(6) 0.3381(6) 0.5677(5) 0.0177(10) Uani 1 1 d . . . . .
C3 C 0.4364(6) 0.2587(6) 0.3268(5) 0.0180(10) Uani 1 1 d . . . . .
C4 C 0.7920(6) 0.2035(6) -0.3192(5) 0.0193(11) Uani 1 1 d . . . . .
C5 C 0.8908(7) 0.3906(6) -0.3623(5) 0.0177(10) Uani 1 1 d . . . . .
C6 C 0.8938(7) 0.2327(6) -0.5555(5) 0.0200(11) Uani 1 1 d . . . . .
O6 O 0.1447(5) 0.4214(5) 0.0525(4) 0.0313(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd1 3.7713(5) 2_655 ?
Gd1 O3 2.411(4) . ?
Gd1 O4 2.309(3) . ?
Gd1 O4 2.282(4) 2_655 ?
Gd1 O5 2.462(4) . ?
Gd1 O7 2.421(4) . ?
Gd1 O8 2.521(4) . ?
Gd1 O9 2.463(4) . ?
Gd1 O10 2.435(4) . ?
O1 C1 1.238(7) . ?
O2 C2 1.244(6) . ?
O3 C3 1.227(6) . ?
O10 C4 1.251(6) . ?
O11 C6 1.226(6) . ?
O12 C5 1.241(6) . ?
N1 C1 1.340(7) . ?
N1 C2 1.348(7) . ?
N2 C1 1.402(7) . ?
N2 C3 1.371(7) . ?
N3 C2 1.395(6) . ?
N3 C3 1.361(7) . ?
N4 C4 1.387(7) . ?
N4 C6 1.359(7) . ?
N5 C4 1.346(7) . ?
N5 C5 1.342(7) . ?
N6 C5 1.395(6) . ?
N6 C6 1.355(7) . ?

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
O3 Gd1 Gd1 94.16(10) . 2_655 ?
O3 Gd1 O5 76.50(14) . . ?
O3 Gd1 O7 148.39(14) . . ?
O3 Gd1 O8 68.98(12) . . ?
O3 Gd1 O9 85.89(15) . . ?
O3 Gd1 O10 140.89(13) . . ?
O4 Gd1 Gd1 35.00(9) 2_655 2_655 ?
O4 Gd1 Gd1 34.53(9) . 2_655 ?
O4 Gd1 O3 80.98(13) . . ?
O4 Gd1 O3 106.18(14) 2_655 . ?
O4 Gd1 O4 69.54(14) 2_655 . ?
O4 Gd1 O5 75.79(13) . . ?
O4 Gd1 O5 144.12(14) 2_655 . ?
O4 Gd1 O7 78.79(14) . . ?
O4 Gd1 O7 89.13(15) 2_655 . ?
O4 Gd1 O8 79.33(13) 2_655 . ?
O4 Gd1 O8 128.14(13) . . ?
O4 Gd1 O9 144.57(13) . . ?
O4 Gd1 O9 145.88(13) 2_655 . ?
O4 Gd1 O10 77.89(13) 2_655 . ?
O4 Gd1 O10 133.74(13) . . ?
O5 Gd1 Gd1 109.87(10) . 2_655 ?
O5 Gd1 O8 131.70(14) . . ?
O5 Gd1 O9 69.18(14) . . ?
O7 Gd1 Gd1 82.64(11) . 2_655 ?
O7 Gd1 O5 75.16(15) . . ?
O7 Gd1 O8 142.22(13) . . ?
O7 Gd1 O9 96.80(16) . . ?
O7 Gd1 O10 68.55(14) . . ?
O8 Gd1 Gd1 105.43(9) . 2_655 ?
O9 Gd1 Gd1 179.01(10) . 2_655 ?
O9 Gd1 O8 75.51(14) . . ?
O10 Gd1 Gd1 107.24(9) . 2_655 ?
O10 Gd1 O5 123.06(14) . . ?
O10 Gd1 O8 73.86(13) . . ?
O10 Gd1 O9 73.25(14) . . ?
C3 O3 Gd1 141.7(4) . . ?
Gd1 O4 Gd1 110.46(14) 2_655 . ?
C4 O10 Gd1 141.7(4) . . ?
C1 N1 C2 119.2(4) . . ?
C3 N2 C1 121.8(4) . . ?
C3 N3 C2 122.9(5) . . ?
C6 N4 C4 122.8(5) . . ?
C5 N5 C4 118.8(4) . . ?
C6 N6 C5 122.8(4) . . ?
O1 C1 N1 122.4(5) . . ?
O1 C1 N2 117.1(5) . . ?
N1 C1 N2 120.6(5) . . ?
O2 C2 N1 123.1(5) . . ?
O2 C2 N3 117.0(5) . . ?
N1 C2 N3 119.9(5) . . ?
O3 C3 N2 122.6(5) . . ?
O3 C3 N3 121.9(5) . . ?
N3 C3 N2 115.5(4) . . ?
O10 C4 N4 116.2(5) . . ?
O10 C4 N5 123.5(5) . . ?
N5 C4 N4 120.3(5) . . ?
O12 C5 N5 122.4(5) . . ?
O12 C5 N6 117.6(5) . . ?
N5 C5 N6 120.0(5) . . ?
O11 C6 N4 122.5(5) . . ?
O11 C6 N6 122.3(5) . . ?
N6 C6 N4 115.2(5) . . ?

_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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1923024'
_audit_update_record             
;
2019-06-14 deposited with the CCDC.	2019-07-10 downloaded from the CCDC.
;
_audit_creation_date             2019-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 N12 O22 Y2, 2(O)'
_chemical_formula_sum            'C12 N12 O24 Y2'
_chemical_formula_weight         874.06
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7960 3.5670 '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                   9.0268(6)
_cell_length_b                   9.4796(6)
_cell_length_c                   9.5849(5)
_cell_angle_alpha                88.536(5)
_cell_angle_beta                 82.900(5)
_cell_angle_gamma                65.225(6)
_cell_volume                     738.67(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6337
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.2300
_cell_measurement_theta_min      4.4400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.028
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8518
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.423
_diffrn_reflns_theta_min         2.142
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_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                2996
_reflns_number_total             3260
_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    ?
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.084
_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)+(0.0447P)²+1.3825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0984
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Y1 Y 0.63363(4) 0.10458(3) -0.00068(3) 0.01343(11) Uani 1 1 d . . . . .
O1 O 0.2612(4) 0.0584(4) 0.5539(3) 0.0384(7) Uani 1 1 d . . . . .
O2 O 0.4365(4) 0.4240(3) 0.6482(3) 0.0297(6) Uani 1 1 d . . . . .
O3 O 0.4805(4) 0.2638(3) 0.1990(2) 0.0284(6) Uani 1 1 d . . . . .
O5 O 0.8145(4) 0.0062(4) 0.1778(3) 0.0359(7) Uani 1 1 d . . . . .
O6 O 0.5482(3) -0.0656(3) 0.1150(2) 0.0247(5) Uani 1 1 d . . . . .
O7 O 0.8402(4) -0.1358(3) -0.0952(3) 0.0405(7) Uani 1 1 d . . . . .
O8 O 0.4638(3) 0.3734(3) -0.0672(3) 0.0290(6) Uani 1 1 d . . . . .
O9 O 0.8067(4) 0.2402(4) 0.0046(3) 0.0392(7) Uani 1 1 d . . . . .
O10 O 0.7318(3) 0.1275(3) -0.2411(3) 0.0296(6) Uani 1 1 d . . . . .
O11 O 0.9226(4) 0.1950(4) -0.6816(3) 0.0364(7) Uani 1 1 d . . . . .
O12 O 0.9227(4) 0.4981(3) -0.3251(3) 0.0322(6) Uani 1 1 d . . . . .
N1 N 0.3473(4) 0.2373(4) 0.6132(3) 0.0257(6) Uani 1 1 d . . . . .
N2 N 0.3706(4) 0.1582(4) 0.3754(3) 0.0255(7) Uani 1 1 d . . . . .
N3 N 0.4542(4) 0.3474(3) 0.4239(3) 0.0233(6) Uani 1 1 d . . . . .
N4 N 0.8272(4) 0.3150(4) -0.2693(3) 0.0256(6) Uani 1 1 d . . . . .
N5 N 0.8249(4) 0.1623(4) -0.4594(3) 0.0260(6) Uani 1 1 d . . . . .
N6 N 0.9209(4) 0.3500(4) -0.5036(3) 0.0258(6) Uani 1 1 d . . . . .
C1 C 0.3233(5) 0.1507(4) 0.5186(4) 0.0244(7) Uani 1 1 d . . . . .
C2 C 0.4114(5) 0.3369(4) 0.5675(4) 0.0229(7) Uani 1 1 d . . . . .
C3 C 0.4376(4) 0.2564(4) 0.3253(4) 0.0214(7) Uani 1 1 d . . . . .
C4 C 0.7920(4) 0.2025(4) -0.3176(4) 0.0230(7) Uani 1 1 d . . . . .
C5 C 0.8920(4) 0.2334(4) -0.5559(4) 0.0240(7) Uani 1 1 d . . . . .
C6 C 0.8908(4) 0.3902(4) -0.3616(4) 0.0238(7) Uani 1 1 d . . . . .
O4 O 0.1460(4) 0.4195(4) 0.0507(3) 0.0401(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y1 3.7083(6) 2_655 ?
Y1 O3 2.366(2) . ?
Y1 O5 2.407(3) . ?
Y1 O6 2.273(2) . ?
Y1 O6 2.237(2) 2_655 ?
Y1 O7 2.370(3) . ?
Y1 O8 2.477(3) . ?
Y1 O9 2.409(3) . ?
Y1 O10 2.402(2) . ?
O1 C1 1.242(4) . ?
O2 C2 1.251(4) . ?
O3 C3 1.234(4) . ?
O10 C4 1.240(4) . ?
O11 C5 1.232(4) . ?
O12 C6 1.242(4) . ?
N1 C1 1.334(4) . ?
N1 C2 1.339(4) . ?
N2 C1 1.395(4) . ?
N2 C3 1.357(4) . ?
N3 C2 1.395(4) . ?
N3 C3 1.358(4) . ?
N4 C4 1.341(4) . ?
N4 C6 1.344(4) . ?
N5 C4 1.383(4) . ?
N5 C5 1.360(4) . ?
N6 C5 1.358(4) . ?
N6 C6 1.386(4) . ?

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
O3 Y1 Y1 94.44(7) . 2_655 ?
O3 Y1 O5 76.82(10) . . ?
O3 Y1 O7 148.91(10) . . ?
O3 Y1 O8 68.54(9) . . ?
O3 Y1 O9 84.50(10) . . ?
O3 Y1 O10 139.91(9) . . ?
O5 Y1 Y1 110.16(7) . 2_655 ?
O5 Y1 O8 131.54(9) . . ?
O5 Y1 O9 68.73(10) . . ?
O6 Y1 Y1 35.01(6) 2_655 2_655 ?
O6 Y1 Y1 34.37(6) . 2_655 ?
O6 Y1 O3 81.53(9) . . ?
O6 Y1 O3 106.15(10) 2_655 . ?
O6 Y1 O5 76.23(9) . . ?
O6 Y1 O5 144.42(9) 2_655 . ?
O6 Y1 O6 69.38(10) 2_655 . ?
O6 Y1 O7 79.03(10) . . ?
O6 Y1 O7 89.38(11) 2_655 . ?
O6 Y1 O8 79.29(9) 2_655 . ?
O6 Y1 O8 128.10(9) . . ?
O6 Y1 O9 144.39(9) . . ?
O6 Y1 O9 146.21(9) 2_655 . ?
O6 Y1 O10 78.54(9) 2_655 . ?
O6 Y1 O10 134.31(9) . . ?
O7 Y1 Y1 82.93(8) . 2_655 ?
O7 Y1 O5 75.13(11) . . ?
O7 Y1 O8 142.05(9) . . ?
O7 Y1 O9 97.51(12) . . ?
O7 Y1 O10 68.71(9) . . ?
O8 Y1 Y1 105.44(7) . 2_655 ?
O9 Y1 Y1 178.61(7) . 2_655 ?
O9 Y1 O8 75.03(10) . . ?
O10 Y1 Y1 107.96(6) . 2_655 ?
O10 Y1 O5 122.51(10) . . ?
O10 Y1 O8 73.55(9) . . ?
O10 Y1 O9 73.42(9) . . ?
C3 O3 Y1 141.6(2) . . ?
Y1 O6 Y1 110.62(10) 2_655 . ?
C4 O10 Y1 142.3(2) . . ?
C1 N1 C2 118.6(3) . . ?
C3 N2 C1 122.1(3) . . ?
C3 N3 C2 122.5(3) . . ?
C4 N4 C6 118.8(3) . . ?
C5 N5 C4 122.8(3) . . ?
C5 N6 C6 122.8(3) . . ?
O1 C1 N1 121.7(3) . . ?
O1 C1 N2 117.3(3) . . ?
N1 C1 N2 120.9(3) . . ?
O2 C2 N1 123.1(3) . . ?
O2 C2 N3 116.5(3) . . ?
N1 C2 N3 120.3(3) . . ?
O3 C3 N2 122.8(3) . . ?
O3 C3 N3 121.8(3) . . ?
N2 C3 N3 115.4(3) . . ?
O10 C4 N4 123.6(3) . . ?
O10 C4 N5 116.1(3) . . ?
N4 C4 N5 120.3(3) . . ?
O11 C5 N5 122.0(3) . . ?
O11 C5 N6 122.9(3) . . ?
N6 C5 N5 115.1(3) . . ?
O12 C6 N4 122.4(3) . . ?
O12 C6 N6 117.4(3) . . ?
N4 C6 N6 120.2(3) . . ?

_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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1923023'
_audit_update_record             
;
2019-06-14 deposited with the CCDC.	2019-07-10 downloaded from the CCDC.
;
_audit_creation_date             2019-01-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 La N6 O9'
_chemical_formula_sum            'C6 La N6 O9'
_chemical_formula_weight         439.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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                   8.131(3)
_cell_length_b                   17.194(6)
_cell_length_c                   8.534(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.467(6)
_cell_angle_gamma                90
_cell_volume                     1176.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3653
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4584
_cell_measurement_theta_min      3.2073
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.698
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9834
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         3.968
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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                2460
_reflns_number_total             2676
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.225
_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)+(0.0246P)²+2.4709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0808
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
La1 La 0.35313(4) 0.45060(2) 0.29132(4) 0.01373(10) Uani 1 1 d . . . . .
O1 O 0.6235(5) 0.4728(2) 0.1817(5) 0.0296(10) Uani 1 1 d . . . . .
O2 O 0.0551(5) 0.4826(2) 0.1686(5) 0.0296(10) Uani 1 1 d . . . . .
O3 O 0.1857(5) 0.5141(2) 0.4929(5) 0.0282(9) Uani 1 1 d . . . . .
O4 O 0.1697(5) 0.3511(2) 0.3740(5) 0.0255(9) Uani 1 1 d . . . . .
O5 O 0.4899(4) 0.42503(19) 0.5745(4) 0.0181(8) Uani 1 1 d . . . . .
O6 O -0.1175(5) 0.1629(2) 0.0831(5) 0.0252(9) Uani 1 1 d . . . . .
O7 O 0.2849(5) 0.0984(2) 0.4995(5) 0.0274(9) Uani 1 1 d . . . . .
O8 O 0.5009(5) 0.1775(2) 0.7686(5) 0.0244(9) Uani 1 1 d . . . . .
O9 O 0.8156(5) 0.3655(2) 1.0390(5) 0.0232(9) Uani 1 1 d . . . . .
N1 N 0.6450(5) 0.4004(2) 0.8084(5) 0.0146(9) Uani 1 1 d . . . . .
N2 N 0.4793(5) 0.2994(2) 0.6628(5) 0.0169(9) Uani 1 1 d . . . . .
N3 N 0.6698(5) 0.2709(2) 0.8933(5) 0.0182(10) Uani 1 1 d . . . . .
N4 N 0.0210(5) 0.2567(2) 0.2319(6) 0.0199(10) Uani 1 1 d . . . . .
N5 N 0.2298(5) 0.2259(2) 0.4400(5) 0.0184(9) Uani 1 1 d . . . . .
N6 N 0.0855(5) 0.1245(2) 0.2851(6) 0.0206(10) Uani 1 1 d . . . . .
C1 C 0.5377(6) 0.3734(3) 0.6804(7) 0.0160(11) Uani 1 1 d . . . . .
C2 C 0.7141(6) 0.3479(3) 0.9172(6) 0.0158(10) Uani 1 1 d . . . . .
C3 C 0.5466(6) 0.2473(3) 0.7740(6) 0.0169(11) Uani 1 1 d . . . . .
C4 C 0.1423(6) 0.2812(3) 0.3497(7) 0.0164(11) Uani 1 1 d . . . . .
C5 C 0.2006(6) 0.1464(3) 0.4093(6) 0.0186(11) Uani 1 1 d . . . . .
C6 C -0.0067(6) 0.1786(3) 0.1959(7) 0.0186(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O1 2.555(4) . ?
La1 O2 2.538(4) . ?
La1 O3 2.603(4) . ?
La1 O4 2.449(4) . ?
La1 O5 2.527(4) . ?
La1 O5 2.651(3) 3_666 ?
La1 O7 2.600(4) 4_565 ?
La1 O8 2.532(3) 4_565 ?
La1 N1 2.701(4) 3_666 ?
O4 C4 1.233(6) . ?
O5 C1 1.280(6) . ?
O6 C6 1.234(6) . ?
O7 C5 1.253(6) . ?
O8 C3 1.254(6) . ?
O9 C2 1.254(6) . ?
N1 C1 1.362(7) . ?
N1 C2 1.349(6) . ?
N2 C1 1.358(6) . ?
N2 C3 1.353(7) . ?
N3 C2 1.378(6) . ?
N3 C3 1.367(7) . ?
N4 C4 1.354(7) . ?
N4 C6 1.388(6) . ?
N5 C4 1.352(6) . ?
N5 C5 1.405(6) . ?
N6 C5 1.347(7) . ?
N6 C6 1.349(7) . ?

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 La1 O3 138.95(13) . . ?
O1 La1 O5 69.85(12) . 3_666 ?
O1 La1 O7 76.03(14) . 4_565 ?
O1 La1 N1 72.12(12) . 3_666 ?
O2 La1 O1 129.58(15) . . ?
O2 La1 O3 67.30(14) . . ?
O2 La1 O5 111.26(11) . 3_666 ?
O2 La1 O7 68.66(13) . 4_565 ?
O2 La1 N1 73.66(12) . 3_666 ?
O3 La1 O5 69.10(12) . 3_666 ?
O3 La1 N1 80.84(13) . 3_666 ?
O4 La1 O1 144.24(12) . . ?
O4 La1 O2 71.62(13) . . ?
O4 La1 O3 72.13(13) . . ?
O4 La1 O5 135.38(13) . 3_666 ?
O4 La1 O5 78.24(12) . . ?
O4 La1 O7 90.33(13) . 4_565 ?
O4 La1 O8 74.53(13) . 4_565 ?
O4 La1 N1 142.08(13) . 3_666 ?
O5 La1 O1 96.10(14) . . ?
O5 La1 O2 132.28(14) . . ?
O5 La1 O3 68.70(12) . . ?
O5 La1 O5 67.82(12) . 3_666 ?
O5 La1 O7 148.26(11) . 4_565 ?
O5 La1 O8 77.41(12) . 4_565 ?
O5 La1 N1 48.98(11) 3_666 3_666 ?
O5 La1 N1 116.23(12) . 3_666 ?
O7 La1 O3 135.75(13) 4_565 . ?
O7 La1 O5 133.32(12) 4_565 3_666 ?
O7 La1 N1 90.96(12) 4_565 3_666 ?
O8 La1 O1 69.79(13) 4_565 . ?
O8 La1 O2 126.16(12) 4_565 . ?
O8 La1 O3 136.21(13) 4_565 . ?
O8 La1 O5 122.27(12) 4_565 3_666 ?
O8 La1 O7 70.99(12) 4_565 4_565 ?
O8 La1 N1 140.72(13) 4_565 3_666 ?
C4 O4 La1 137.2(4) . . ?
La1 O5 La1 112.18(12) . 3_666 ?
C1 O5 La1 146.1(3) . . ?
C1 O5 La1 100.7(3) . 3_666 ?
C5 O7 La1 144.1(4) . 4_566 ?
C3 O8 La1 166.1(4) . 4_566 ?
C1 N1 La1 96.1(3) . 3_666 ?
C2 N1 La1 145.9(3) . 3_666 ?
C2 N1 C1 117.6(4) . . ?
C3 N2 C1 116.7(4) . . ?
C3 N3 C2 122.5(4) . . ?
C4 N4 C6 122.5(4) . . ?
C4 N5 C5 121.5(4) . . ?
C5 N6 C6 120.1(4) . . ?
O5 C1 N1 114.2(4) . . ?
O5 C1 N2 120.8(5) . . ?
N2 C1 N1 125.0(5) . . ?
O9 C2 N1 123.5(4) . . ?
O9 C2 N3 118.4(5) . . ?
N1 C2 N3 118.1(5) . . ?
O8 C3 N2 121.6(5) . . ?
O8 C3 N3 119.2(5) . . ?
N2 C3 N3 119.2(4) . . ?
O4 C4 N4 121.2(5) . . ?
O4 C4 N5 121.8(5) . . ?
N5 C4 N4 117.1(4) . . ?
O7 C5 N5 117.9(5) . . ?
O7 C5 N6 122.6(5) . . ?
N6 C5 N5 119.5(5) . . ?
O6 C6 N4 117.0(5) . . ?
O6 C6 N6 123.8(5) . . ?
N6 C6 N4 119.2(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
