# Electronic Supplementary Material (ESI) for ChemComm.
# 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_4954
_database_code_depnum_ccdc_archive 'CCDC 1812990'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-07-30 downloaded from the CCDC.
;

# Compound H3TriNOxOMe

# Crystallographer: Brian C. Manor

_audit_creation_date             2016-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         'C36 H54 N4 O6'
_chemical_formula_sum            'C36 H54 N4 O6'
_chemical_formula_weight         638.83

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'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   15.7140(7)
_cell_length_b                   15.7140(7)
_cell_length_c                   9.1939(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1966.09(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      3.41
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            57106
_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         25.371
_diffrn_reflns_theta_min         2.592
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'sealed tube'
_reflns_number_gt                2155
_reflns_number_total             2408
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'Bruker SAINT v8.37A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.149
_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)+(0.1412P)²+0.6514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2077
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_refine_special_details          
;
The data were corrected for the presence of disordered solvent using the
program SQUEEZE.
;

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
O1 O 0.38817(14) -0.05508(13) 0.4500(2) 0.0271(5) Uani 1 1 d . . . . .
H1 H 0.4309 -0.0703 0.4569 0.036 Uiso 1 1 calc GR . . . .
O2 O 0.40136(15) 0.23406(16) -0.0194(2) 0.0337(5) Uani 1 1 d . . . . .
N1 N 0.42986(16) 0.04863(15) 0.4858(2) 0.0217(5) Uani 1 1 d . . . . .
N2 N 0.6667 0.3333 0.3521(4) 0.0203(7) Uani 1 3 d S T P . .
C1 C 0.59750(18) 0.23355(18) 0.4019(3) 0.0224(6) Uani 1 1 d . . . . .
H1a H 0.5819 0.2358 0.5034 0.030 Uiso 1 1 calc R . . . .
H1b H 0.6285 0.1936 0.3948 0.030 Uiso 1 1 calc R . . . .
C2 C 0.50282(19) 0.18577(18) 0.3136(2) 0.0214(6) Uani 1 1 d . . . . .
C3 C 0.4975(2) 0.2320(2) 0.1866(3) 0.0234(6) Uani 1 1 d . . . . .
H3 H 0.5511 0.2917 0.1587 0.031 Uiso 1 1 calc R . . . .
C4 C 0.4134(2) 0.1900(2) 0.1022(3) 0.0260(6) Uani 1 1 d . . . . .
C5 C 0.3348(2) 0.0989(2) 0.1398(3) 0.0295(6) Uani 1 1 d . . . . .
H5 H 0.2790 0.0692 0.0814 0.039 Uiso 1 1 calc R . . . .
C6 C 0.3399(2) 0.0526(2) 0.2646(3) 0.0268(6) Uani 1 1 d . . . . .
H6 H 0.2874 -0.0086 0.2892 0.036 Uiso 1 1 calc R . . . .
C7 C 0.42275(19) 0.09643(19) 0.3544(3) 0.0217(6) Uani 1 1 d . . . . .
C8 C 0.3731(2) 0.0534(2) 0.6157(3) 0.0285(6) Uani 1 1 d . . . . .
C9 C 0.4115(3) 0.1607(2) 0.6513(3) 0.0418(8) Uani 1 1 d . . . . .
H9a H 0.4038 0.1932 0.5680 0.063 Uiso 1 1 calc GR . . . .
H9b H 0.4798 0.1913 0.6767 0.063 Uiso 1 1 calc GR . . . .
H9c H 0.3751 0.1656 0.7316 0.063 Uiso 1 1 calc GR . . . .
C10 C 0.2628(3) 0.0013(3) 0.5916(4) 0.0502(9) Uani 1 1 d . . . . .
H10a H 0.2308 0.0028 0.6797 0.075 Uiso 1 1 calc GR . . . .
H10b H 0.2397 -0.0657 0.5642 0.075 Uiso 1 1 calc GR . . . .
H10c H 0.2481 0.0337 0.5155 0.075 Uiso 1 1 calc GR . . . .
C11 C 0.3984(3) 0.0074(3) 0.7431(3) 0.0406(8) Uani 1 1 d . . . . .
H11a H 0.3741 0.0195 0.8319 0.061 Uiso 1 1 calc GR . . . .
H11b H 0.4684 0.0359 0.7494 0.061 Uiso 1 1 calc GR . . . .
H11c H 0.3686 -0.0622 0.7279 0.061 Uiso 1 1 calc GR . . . .
C12 C 0.4834(2) 0.3253(2) -0.0639(3) 0.0350(7) Uani 1 1 d . . . . .
H12a H 0.4999 0.3732 0.0118 0.052 Uiso 1 1 calc GR . . . .
H12b H 0.4669 0.3478 -0.1508 0.052 Uiso 1 1 calc GR . . . .
H12c H 0.5386 0.3165 -0.0826 0.052 Uiso 1 1 calc GR . . . .


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
O1 N1 1.458(3) . ?
O2 C4 1.377(3) . ?
O2 C12 1.428(4) . ?
N1 C7 1.456(3) . ?
N1 C8 1.515(3) . ?
N2 C1 1.465(3) 3_665 ?
N2 C1 1.465(3) 2_655 ?
N2 C1 1.465(3) . ?
C1 C2 1.523(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.389(4) . ?
C3 C4 1.383(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.382(4) . ?
C6 C7 1.398(4) . ?
C8 C9 1.515(4) . ?
C8 C10 1.518(5) . ?
C8 C11 1.531(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
C4 O2 C12 117.1(2) . . ?
O1 N1 C8 106.66(18) . . ?
C7 N1 O1 106.39(18) . . ?
C7 N1 C8 115.4(2) . . ?
C1 N2 C1 110.68(16) 2_655 3_665 ?
C1 N2 C1 110.68(16) 2_655 . ?
C1 N2 C1 110.68(16) . 3_665 ?
N2 C1 C2 112.3(2) . . ?
C3 C2 C1 119.1(2) . . ?
C7 C2 C1 121.5(2) . . ?
C7 C2 C3 119.4(2) . . ?
C4 C3 C2 120.7(2) . . ?
O2 C4 C3 123.6(2) . . ?
O2 C4 C5 116.5(2) . . ?
C3 C4 C5 119.9(2) . . ?
C6 C5 C4 119.5(3) . . ?
C5 C6 C7 121.1(3) . . ?
C2 C7 N1 118.8(2) . . ?
C2 C7 C6 119.2(2) . . ?
C6 C7 N1 121.9(2) . . ?
N1 C8 C10 113.6(2) . . ?
N1 C8 C11 106.3(2) . . ?
C9 C8 N1 108.0(2) . . ?
C9 C8 C10 110.1(3) . . ?
C9 C8 C11 107.9(3) . . ?
C10 C8 C11 110.7(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N1 0.82 2.11 2.871(3) 155.2 4_656

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.011 294 77 ' '
2 0.333 0.667 0.268 10 5 ' '
3 0.667 0.333 0.732 11 6 ' '
_platon_squeeze_void_probe_radius 1.20
####################################################################### 
# 
# 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_40129
_database_code_depnum_ccdc_archive 'CCDC 1812993'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-07-30 downloaded from the CCDC.
;

# Compound [Nd(TriNOxOMe)]2

# Crystallographer: Brian C. Manor

_audit_creation_date             2017-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_formula_moiety         '2(C72 H102 N8 Nd2 O12), 3(C7 H8)'
_chemical_formula_sum            'C165 H228 N16 Nd4 O24'
_chemical_formula_weight         3396.58

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.0466(13)
_cell_length_b                   21.7784(19)
_cell_length_c                   25.240(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.930(3)
_cell_angle_gamma                90
_cell_volume                     8260.1(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.87
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3524
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            174956
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_min         2.711
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                16587
_reflns_number_total             19012
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'Bruker SAINT v8.37A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.786
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         19012
_refine_ls_number_restraints     447
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+11.8264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0753
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_refine_special_details          
;
The data were corrected for the presence of disordered solvent using the
program SQUEEZE.
;

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 0.55740(2) 0.31340(2) 0.68339(2) 0.00881(4) Uani 1 1 d . . . . .
Nd2 Nd 0.78881(2) 0.26593(2) 0.76210(2) 0.01007(4) Uani 1 1 d . . . . .
O1 O 0.58407(12) 0.40845(8) 0.65190(7) 0.0138(4) Uani 1 1 d . . . . .
O2 O 0.47929(11) 0.30951(9) 0.75708(7) 0.0147(4) Uani 1 1 d . . . . .
O3 O 0.66483(11) 0.23771(8) 0.69609(7) 0.0111(3) Uani 1 1 d . . . . .
O4 O 0.21015(14) 0.47980(11) 0.55995(9) 0.0312(5) Uani 1 1 d . . . . .
O5 O 0.25325(16) 0.07578(10) 0.71911(9) 0.0325(5) Uani 1 1 d . . . . .
O6 O 0.66946(13) 0.18901(10) 0.45346(8) 0.0253(5) Uani 1 1 d . . . . .
O7 O 0.69162(11) 0.34587(8) 0.73841(7) 0.0122(3) Uani 1 1 d . . . . .
O8 O 0.71862(12) 0.21759(9) 0.82608(7) 0.0150(4) Uani 1 1 d . . . . .
O9 O 0.85944(12) 0.19837(9) 0.71025(7) 0.0165(4) Uani 1 1 d . . . . .
O10 O 0.99652(13) 0.50697(9) 0.66015(8) 0.0221(4) Uani 1 1 d . . . . .
O11 O 0.78621(15) 0.39874(11) 1.01182(9) 0.0317(5) Uani 1 1 d . . . . .
O12 O 1.18783(13) 0.12840(9) 0.85669(8) 0.0221(4) Uani 1 1 d . . . . .
N1 N 0.55406(14) 0.38527(10) 0.60032(8) 0.0111(4) Uani 1 1 d . . . . .
N2 N 0.40017(14) 0.31316(10) 0.72217(8) 0.0127(4) Uani 1 1 d . . . . .
N3 N 0.59969(14) 0.19751(9) 0.66952(8) 0.0102(4) Uani 1 1 d . . . . .
N4 N 0.42628(13) 0.26680(9) 0.60287(8) 0.0100(4) Uani 1 1 d . . . . .
N5 N 0.74327(14) 0.38270(10) 0.77687(8) 0.0126(4) Uani 1 1 d . . . . .
N6 N 0.80478(14) 0.21651(10) 0.85492(8) 0.0137(4) Uani 1 1 d . . . . .
N7 N 0.93573(14) 0.23853(10) 0.71541(9) 0.0143(4) Uani 1 1 d . . . . .
N8 N 0.94020(14) 0.32385(10) 0.81989(8) 0.0133(4) Uani 1 1 d . . . . .
C1 C 0.42188(17) 0.30511(11) 0.55393(9) 0.0112(5) Uani 1 1 d . . . . .
H1a H 0.3763 0.2887 0.5293 0.013 Uiso 1 1 calc R . . . .
H1b H 0.4784 0.3026 0.5372 0.013 Uiso 1 1 calc R . . . .
C2 C 0.40133(17) 0.37182(12) 0.56500(9) 0.0125(5) Uani 1 1 d . . . . .
C3 C 0.31481(17) 0.39414(13) 0.55430(10) 0.0159(5) Uani 1 1 d . . . . .
H3 H 0.2717 0.3689 0.5381 0.019 Uiso 1 1 calc R . . . .
C4 C 0.29353(19) 0.45405(13) 0.56792(11) 0.0198(6) Uani 1 1 d . . . . .
C5 C 0.3583(2) 0.49194(13) 0.59193(11) 0.0210(6) Uani 1 1 d . . . . .
H5 H 0.3439 0.5319 0.6013 0.025 Uiso 1 1 calc R . . . .
C6 C 0.44360(18) 0.47046(12) 0.60183(10) 0.0156(5) Uani 1 1 d . . . . .
H6 H 0.4865 0.4960 0.6179 0.019 Uiso 1 1 calc R . . . .
C7 C 0.46640(17) 0.41035(11) 0.58790(10) 0.0125(5) Uani 1 1 d . . . . .
C8 C 0.62384(17) 0.40102(12) 0.56112(10) 0.0138(5) Uani 1 1 d . . . . .
C9 C 0.70515(17) 0.36185(13) 0.57662(11) 0.0189(5) Uani 1 1 d . . . . .
H9a H 0.6892 0.3192 0.5749 0.028 Uiso 1 1 calc GR . . . .
H9b H 0.7262 0.3719 0.6121 0.028 Uiso 1 1 calc GR . . . .
H9c H 0.7513 0.3698 0.5526 0.028 Uiso 1 1 calc GR . . . .
C10 C 0.64715(19) 0.46953(12) 0.56286(11) 0.0194(6) Uani 1 1 d . . . . .
H10a H 0.6980 0.4768 0.5423 0.029 Uiso 1 1 calc GR . . . .
H10b H 0.6605 0.4817 0.5989 0.029 Uiso 1 1 calc GR . . . .
H10c H 0.5975 0.4929 0.5485 0.029 Uiso 1 1 calc GR . . . .
C11 C 0.59080(18) 0.38460(13) 0.50492(10) 0.0185(5) Uani 1 1 d . . . . .
H11a H 0.6319 0.3999 0.4802 0.028 Uiso 1 1 calc GR . . . .
H11b H 0.5334 0.4028 0.4975 0.028 Uiso 1 1 calc GR . . . .
H11c H 0.5862 0.3408 0.5016 0.028 Uiso 1 1 calc GR . . . .
C12 C 0.1404(2) 0.4400(2) 0.54054(19) 0.0536(12) Uani 1 1 d . . . . .
H12a H 0.1531 0.4256 0.5058 0.080 Uiso 1 1 calc GR . . . .
H12b H 0.0850 0.4620 0.5387 0.080 Uiso 1 1 calc GR . . . .
H12c H 0.1361 0.4056 0.5641 0.080 Uiso 1 1 calc GR . . . .
C13 C 0.33396(16) 0.26296(12) 0.62091(10) 0.0126(5) Uani 1 1 d . . . . .
H13a H 0.2967 0.2428 0.5936 0.015 Uiso 1 1 calc R . . . .
H13b H 0.3112 0.3042 0.6253 0.015 Uiso 1 1 calc R . . . .
C14 C 0.32702(16) 0.22826(12) 0.67273(10) 0.0147(5) Uani 1 1 d . . . . .
C15 C 0.28943(18) 0.16941(13) 0.67124(11) 0.0188(6) Uani 1 1 d . . . . .
H15 H 0.2665 0.1535 0.6392 0.023 Uiso 1 1 calc R . . . .
C16 C 0.28605(19) 0.13473(13) 0.71714(12) 0.0219(6) Uani 1 1 d . . . . .
C17 C 0.31922(19) 0.15904(13) 0.76492(11) 0.0218(6) Uani 1 1 d . . . . .
H17 H 0.3173 0.1359 0.7958 0.026 Uiso 1 1 calc R . . . .
C18 C 0.35504(17) 0.21718(13) 0.76679(11) 0.0174(5) Uani 1 1 d . . . . .
H18 H 0.3774 0.2328 0.7991 0.021 Uiso 1 1 calc R . . . .
C19 C 0.35840(16) 0.25326(12) 0.72106(10) 0.0141(5) Uani 1 1 d . . . . .
C20 C 0.34290(17) 0.36478(13) 0.74177(10) 0.0158(5) Uani 1 1 d . . . . .
C21 C 0.3974(2) 0.42380(13) 0.74001(12) 0.0224(6) Uani 1 1 d . . . . .
H21a H 0.4238 0.4269 0.7063 0.034 Uiso 1 1 calc GR . . . .
H21b H 0.4433 0.4231 0.7678 0.034 Uiso 1 1 calc GR . . . .
H21c H 0.3592 0.4585 0.7448 0.034 Uiso 1 1 calc GR . . . .
C22 C 0.3157(2) 0.35377(14) 0.79845(11) 0.0225(6) Uani 1 1 d . . . . .
H22a H 0.2755 0.3196 0.7990 0.034 Uiso 1 1 calc GR . . . .
H22b H 0.2869 0.3898 0.8112 0.034 Uiso 1 1 calc GR . . . .
H22c H 0.3677 0.3450 0.8208 0.034 Uiso 1 1 calc GR . . . .
C23 C 0.25985(19) 0.37099(15) 0.70517(12) 0.0254(6) Uani 1 1 d . . . . .
H23a H 0.2765 0.3836 0.6706 0.038 Uiso 1 1 calc GR . . . .
H23b H 0.2209 0.4011 0.7193 0.038 Uiso 1 1 calc GR . . . .
H23c H 0.2298 0.3322 0.7025 0.038 Uiso 1 1 calc GR . . . .
C24 C 0.2116(4) 0.05270(19) 0.67158(17) 0.0678(16) Uani 1 1 d . . . . .
H24a H 0.1653 0.0804 0.6593 0.102 Uiso 1 1 calc GR . . . .
H24b H 0.1864 0.0131 0.6782 0.102 Uiso 1 1 calc GR . . . .
H24c H 0.2548 0.0490 0.6451 0.102 Uiso 1 1 calc GR . . . .
C25 C 0.45426(16) 0.20378(11) 0.58805(10) 0.0115(5) Uani 1 1 d . . . . .
H25a H 0.4175 0.1903 0.5576 0.014 Uiso 1 1 calc R . . . .
H25b H 0.4435 0.1762 0.6172 0.014 Uiso 1 1 calc R . . . .
C26 C 0.55100(16) 0.19879(11) 0.57493(10) 0.0111(5) Uani 1 1 d . . . . .
C27 C 0.57157(17) 0.19668(12) 0.52196(10) 0.0145(5) Uani 1 1 d . . . . .
H27 H 0.5259 0.1995 0.4958 0.017 Uiso 1 1 calc R . . . .
C28 C 0.65883(18) 0.19051(13) 0.50716(10) 0.0169(5) Uani 1 1 d . . . . .
C29 C 0.72794(18) 0.18659(13) 0.54588(11) 0.0175(5) Uani 1 1 d . . . . .
H29 H 0.7866 0.1828 0.5363 0.021 Uiso 1 1 calc R . . . .
C30 C 0.70785(17) 0.18841(12) 0.59898(10) 0.0144(5) Uani 1 1 d . . . . .
H30 H 0.7538 0.1860 0.6250 0.017 Uiso 1 1 calc R . . . .
C31 C 0.62080(16) 0.19379(11) 0.61403(10) 0.0107(5) Uani 1 1 d . . . . .
C32 C 0.59787(17) 0.13606(11) 0.69813(10) 0.0127(5) Uani 1 1 d . . . . .
C33 C 0.57036(18) 0.14815(12) 0.75433(10) 0.0160(5) Uani 1 1 d . . . . .
H33a H 0.5177 0.1731 0.7532 0.024 Uiso 1 1 calc GR . . . .
H33b H 0.6176 0.1691 0.7739 0.024 Uiso 1 1 calc GR . . . .
H33c H 0.5584 0.1098 0.7714 0.024 Uiso 1 1 calc GR . . . .
C34 C 0.68867(18) 0.10414(12) 0.69869(11) 0.0171(5) Uani 1 1 d . . . . .
H34a H 0.7000 0.0905 0.6635 0.026 Uiso 1 1 calc GR . . . .
H34b H 0.6886 0.0695 0.7222 0.026 Uiso 1 1 calc GR . . . .
H34c H 0.7342 0.1325 0.7107 0.026 Uiso 1 1 calc GR . . . .
C35 C 0.52870(19) 0.09392(12) 0.66997(11) 0.0186(6) Uani 1 1 d . . . . .
H35a H 0.4702 0.1102 0.6740 0.028 Uiso 1 1 calc GR . . . .
H35b H 0.5326 0.0536 0.6853 0.028 Uiso 1 1 calc GR . . . .
H35c H 0.5400 0.0915 0.6329 0.028 Uiso 1 1 calc GR . . . .
C36 C 0.7555(2) 0.1743(2) 0.43695(13) 0.0436(10) Uani 1 1 d . . . . .
H36a H 0.7533 0.1693 0.3991 0.065 Uiso 1 1 calc GR . . . .
H36b H 0.7755 0.1369 0.4537 0.065 Uiso 1 1 calc GR . . . .
H36c H 0.7959 0.2069 0.4469 0.065 Uiso 1 1 calc GR . . . .
C37 C 0.92432(17) 0.39113(12) 0.82163(10) 0.0148(5) Uani 1 1 d . . . . .
H37a H 0.9783 0.4111 0.8354 0.018 Uiso 1 1 calc R . . . .
H37b H 0.8782 0.3993 0.8462 0.018 Uiso 1 1 calc R . . . .
C38 C 0.89689(17) 0.41941(11) 0.76847(10) 0.0141(5) Uani 1 1 d . . . . .
C39 C 0.96109(18) 0.45011(12) 0.73965(11) 0.0162(5) Uani 1 1 d . . . . .
H39 H 1.0195 0.4526 0.7534 0.019 Uiso 1 1 calc R . . . .
C40 C 0.93822(17) 0.47658(12) 0.69105(11) 0.0165(5) Uani 1 1 d . . . . .
C41 C 0.85033(18) 0.47351(12) 0.67040(10) 0.0160(5) Uani 1 1 d . . . . .
H41 H 0.8347 0.4916 0.6379 0.019 Uiso 1 1 calc R . . . .
C42 C 0.78647(17) 0.44344(12) 0.69852(10) 0.0147(5) Uani 1 1 d . . . . .
H42 H 0.7282 0.4410 0.6844 0.018 Uiso 1 1 calc R . . . .
C43 C 0.80876(17) 0.41666(11) 0.74799(10) 0.0124(5) Uani 1 1 d . . . . .
C44 C 0.68190(17) 0.42205(12) 0.80809(10) 0.0135(5) Uani 1 1 d . . . . .
C45 C 0.61826(18) 0.37861(12) 0.83486(11) 0.0173(5) Uani 1 1 d . . . . .
H45a H 0.5755 0.3627 0.8088 0.026 Uiso 1 1 calc GR . . . .
H45b H 0.5879 0.4006 0.8615 0.026 Uiso 1 1 calc GR . . . .
H45c H 0.6514 0.3453 0.8511 0.026 Uiso 1 1 calc GR . . . .
C46 C 0.63078(18) 0.46907(12) 0.77320(10) 0.0167(5) Uani 1 1 d . . . . .
H46a H 0.6715 0.4992 0.7609 0.025 Uiso 1 1 calc GR . . . .
H46b H 0.5869 0.4889 0.7935 0.025 Uiso 1 1 calc GR . . . .
H46c H 0.6020 0.4486 0.7433 0.025 Uiso 1 1 calc GR . . . .
C47 C 0.73628(18) 0.45633(12) 0.85189(10) 0.0176(5) Uani 1 1 d . . . . .
H47a H 0.7838 0.4784 0.8365 0.026 Uiso 1 1 calc GR . . . .
H47b H 0.7606 0.4273 0.8773 0.026 Uiso 1 1 calc GR . . . .
H47c H 0.6984 0.4847 0.8692 0.026 Uiso 1 1 calc GR . . . .
C48 C 1.08751(19) 0.50850(16) 0.67849(14) 0.0299(7) Uani 1 1 d . . . . .
H48a H 1.1095 0.4673 0.6824 0.045 Uiso 1 1 calc GR . . . .
H48b H 1.0928 0.5291 0.7121 0.045 Uiso 1 1 calc GR . . . .
H48c H 1.1216 0.5301 0.6533 0.045 Uiso 1 1 calc GR . . . .
C49 C 0.95298(17) 0.30159(12) 0.87548(10) 0.0143(5) Uani 1 1 d . . . . .
H49a H 0.9984 0.3265 0.8937 0.017 Uiso 1 1 calc R . . . .
H49b H 0.9749 0.2597 0.8749 0.017 Uiso 1 1 calc R . . . .
C50 C 0.87040(17) 0.30312(12) 0.90667(10) 0.0149(5) Uani 1 1 d . . . . .
C51 C 0.86279(19) 0.34817(13) 0.94598(10) 0.0190(6) Uani 1 1 d . . . . .
H51 H 0.9091 0.3758 0.9527 0.023 Uiso 1 1 calc R . . . .
C52 C 0.7871(2) 0.35205(14) 0.97499(11) 0.0226(6) Uani 1 1 d . . . . .
C53 C 0.71834(19) 0.31073(14) 0.96580(11) 0.0224(6) Uani 1 1 d . . . . .
H53 H 0.6679 0.3129 0.9856 0.027 Uiso 1 1 calc R . . . .
C54 C 0.72476(18) 0.26607(13) 0.92699(11) 0.0186(5) Uani 1 1 d . . . . .
H54 H 0.6778 0.2389 0.9205 0.022 Uiso 1 1 calc R . . . .
C55 C 0.80015(17) 0.26128(12) 0.89764(10) 0.0144(5) Uani 1 1 d . . . . .
C56 C 0.82308(18) 0.15122(12) 0.87308(10) 0.0154(5) Uani 1 1 d . . . . .
C57 C 0.82252(19) 0.11080(13) 0.82386(10) 0.0191(6) Uani 1 1 d . . . . .
H57a H 0.7629 0.1076 0.8087 0.029 Uiso 1 1 calc GR . . . .
H57b H 0.8442 0.0706 0.8335 0.029 Uiso 1 1 calc GR . . . .
H57c H 0.8602 0.1286 0.7984 0.029 Uiso 1 1 calc GR . . . .
C58 C 0.75263(19) 0.12745(13) 0.90963(11) 0.0208(6) Uani 1 1 d . . . . .
H58a H 0.6946 0.1329 0.8927 0.031 Uiso 1 1 calc GR . . . .
H58b H 0.7565 0.1500 0.9424 0.031 Uiso 1 1 calc GR . . . .
H58c H 0.7627 0.0846 0.9167 0.031 Uiso 1 1 calc GR . . . .
C59 C 0.91534(18) 0.14908(13) 0.90149(11) 0.0189(6) Uani 1 1 d . . . . .
H59a H 0.9596 0.1596 0.8770 0.028 Uiso 1 1 calc GR . . . .
H59b H 0.9266 0.1084 0.9150 0.028 Uiso 1 1 calc GR . . . .
H59c H 0.9177 0.1778 0.9304 0.028 Uiso 1 1 calc GR . . . .
C60 C 0.7010(3) 0.4167(2) 1.02768(16) 0.0504(11) Uani 1 1 d . . . . .
H60a H 0.6626 0.4240 0.9968 0.076 Uiso 1 1 calc GR . . . .
H60b H 0.7064 0.4536 1.0484 0.076 Uiso 1 1 calc GR . . . .
H60c H 0.6765 0.3846 1.0485 0.076 Uiso 1 1 calc GR . . . .
C61 C 1.02519(17) 0.31364(12) 0.79340(10) 0.0156(5) Uani 1 1 d . . . . .
H61a H 1.0731 0.3339 0.8138 0.019 Uiso 1 1 calc R . . . .
H61b H 1.0208 0.3323 0.7585 0.019 Uiso 1 1 calc R . . . .
C62 C 1.04780(17) 0.24673(12) 0.78779(10) 0.0145(5) Uani 1 1 d . . . . .
C63 C 1.11204(17) 0.22045(13) 0.82321(11) 0.0168(5) Uani 1 1 d . . . . .
H63 H 1.1436 0.2452 0.8476 0.020 Uiso 1 1 calc R . . . .
C64 C 1.12875(17) 0.15798(13) 0.82208(11) 0.0179(5) Uani 1 1 d . . . . .
C65 C 1.08240(18) 0.12087(13) 0.78524(12) 0.0205(6) Uani 1 1 d . . . . .
H65 H 1.0932 0.0788 0.7847 0.025 Uiso 1 1 calc R . . . .
C66 C 1.02013(17) 0.14657(13) 0.74944(11) 0.0188(5) Uani 1 1 d . . . . .
H66 H 0.9894 0.1217 0.7248 0.023 Uiso 1 1 calc R . . . .
C67 C 1.00318(16) 0.20984(12) 0.75011(10) 0.0149(5) Uani 1 1 d . . . . .
C68 C 0.96402(18) 0.25361(13) 0.66007(11) 0.0187(6) Uani 1 1 d . . . . .
C69 C 0.89255(19) 0.29716(14) 0.63661(11) 0.0228(6) Uani 1 1 d . . . . .
H69a H 0.9064 0.3081 0.6011 0.034 Uiso 1 1 calc GR . . . .
H69b H 0.8907 0.3335 0.6580 0.034 Uiso 1 1 calc GR . . . .
H69c H 0.8357 0.2771 0.6360 0.034 Uiso 1 1 calc GR . . . .
C70 C 0.9708(2) 0.19552(15) 0.62663(12) 0.0257(6) Uani 1 1 d . . . . .
H70a H 0.9819 0.2066 0.5907 0.039 Uiso 1 1 calc GR . . . .
H70b H 0.9160 0.1730 0.6272 0.039 Uiso 1 1 calc GR . . . .
H70c H 1.0188 0.1705 0.6409 0.039 Uiso 1 1 calc GR . . . .
C71 C 1.05444(19) 0.28618(16) 0.66231(12) 0.0264(7) Uani 1 1 d . . . . .
H71a H 1.0732 0.2923 0.6269 0.040 Uiso 1 1 calc GR . . . .
H71b H 1.0975 0.2614 0.6818 0.040 Uiso 1 1 calc GR . . . .
H71c H 1.0492 0.3252 0.6796 0.040 Uiso 1 1 calc GR . . . .
C72 C 1.23575(19) 0.16535(15) 0.89526(12) 0.0262(7) Uani 1 1 d . . . . .
H72a H 1.2724 0.1941 0.8776 0.039 Uiso 1 1 calc GR . . . .
H72b H 1.2726 0.1395 0.9180 0.039 Uiso 1 1 calc GR . . . .
H72c H 1.1944 0.1872 0.9161 0.039 Uiso 1 1 calc GR . . . .
C73 C 0.4584(3) 0.09130(12) 0.95669(17) 0.0415(15) Uani 0.658(5) 1 d . U P A 1
H73a H 0.4597 0.0865 0.9945 0.062 Uiso 0.658(5) 1 calc GR . P A 1
H73b H 0.5048 0.0670 0.9425 0.062 Uiso 0.658(5) 1 calc GR . P A 1
H73c H 0.4018 0.0780 0.9416 0.062 Uiso 0.658(5) 1 calc GR . P A 1
C74 C 0.47242(18) 0.15790(12) 0.94324(11) 0.0286(11) Uani 0.658(5) 1 d G U P A
1
C75 C 0.4649(3) 0.20389(14) 0.98161(9) 0.0330(16) Uani 0.658(5) 1 d G U P A 1
H75 H 0.4524 0.1930 1.0161 0.044 Uiso 0.658(5) 1 calc R . P A 1
C76 C 0.4758(3) 0.26575(13) 0.96898(12) 0.0370(13) Uani 0.658(5) 1 d G U P A 1
H76 H 0.4705 0.2956 0.9949 0.049 Uiso 0.658(5) 1 calc R . P A 1
C77 C 0.4947(2) 0.28285(12) 0.91747(14) 0.0327(12) Uani 0.658(5) 1 d G U P A 1
H77 H 0.5019 0.3240 0.9089 0.044 Uiso 0.658(5) 1 calc R . P A 1
C78 C 0.5027(3) 0.23757(16) 0.87886(10) 0.0326(14) Uani 0.658(5) 1 d G U P A 1
H78 H 0.5154 0.2486 0.8445 0.043 Uiso 0.658(5) 1 calc R . P A 1
C79 C 0.4917(3) 0.17577(14) 0.89174(10) 0.0273(13) Uani 0.658(5) 1 d G U P A 1
H79 H 0.4972 0.1460 0.8657 0.036 Uiso 0.658(5) 1 calc R . P A 1
C73' C 0.4781(6) 0.3134(2) 0.9356(3) 0.044(3) Uani 0.342(5) 1 d . U P A 2
H73a' H 0.4565 0.3277 0.9686 0.065 Uiso 0.342(5) 1 calc GR . P A 2
H73b' H 0.4402 0.3285 0.9067 0.065 Uiso 0.342(5) 1 calc GR . P A 2
H73c' H 0.5376 0.3282 0.9319 0.065 Uiso 0.342(5) 1 calc GR . P A 2
C74' C 0.4781(3) 0.2442(2) 0.9350(2) 0.031(2) Uani 0.342(5) 1 d G U P A 2
C75' C 0.5050(5) 0.2117(3) 0.89070(19) 0.026(2) Uani 0.342(5) 1 d G U P A 2
H75' H 0.5245 0.2331 0.8616 0.034 Uiso 0.342(5) 1 calc R . P A 2
C76' C 0.5032(5) 0.1476(3) 0.8895(2) 0.035(3) Uani 0.342(5) 1 d G U P A 2
H76' H 0.5212 0.1267 0.8598 0.047 Uiso 0.342(5) 1 calc R . P A 2
C77' C 0.4743(4) 0.1147(2) 0.9329(3) 0.032(2) Uani 0.342(5) 1 d G U P A 2
H77' H 0.4729 0.0720 0.9322 0.042 Uiso 0.342(5) 1 calc R . P A 2
C78' C 0.4475(5) 0.1465(3) 0.9774(2) 0.032(2) Uani 0.342(5) 1 d G U P A 2
H78' H 0.4283 0.1250 1.0065 0.043 Uiso 0.342(5) 1 calc R . P A 2
C79' C 0.4495(5) 0.2106(3) 0.97831(19) 0.029(3) Uani 0.342(5) 1 d G U P A 2
H79' H 0.4316 0.2313 1.0082 0.039 Uiso 0.342(5) 1 calc R . P A 2
C80 C 0.5169(7) 0.5311(5) 0.9138(3) 0.107(6) Uani 0.5 1 d . U P B -1
H80a H 0.4903 0.4998 0.8915 0.161 Uiso 0.5 1 calc GR . P B -1
H80b H 0.5785 0.5356 0.9063 0.161 Uiso 0.5 1 calc GR . P B -1
H80c H 0.4865 0.5693 0.9073 0.161 Uiso 0.5 1 calc GR . P B -1
C81 C 0.5098(5) 0.5133(3) 0.9711(3) 0.062(2) Uani 0.5 1 d G U P B -1
C82 C 0.4600(5) 0.4619(3) 0.9852(3) 0.065(3) Uani 0.5 1 d G U P B -1
H82 H 0.4320 0.4381 0.9587 0.086 Uiso 0.5 1 calc R . P B -1
C83 C 0.4516(5) 0.4461(3) 1.0383(3) 0.074(3) Uani 0.5 1 d G U P B -1
H83 H 0.4182 0.4119 1.0469 0.098 Uiso 0.5 1 calc R . P B -1
C84 C 0.4933(5) 0.4815(4) 1.0784(3) 0.079(4) Uani 0.5 1 d G U P B -1
H84 H 0.4877 0.4710 1.1139 0.105 Uiso 0.5 1 calc R . P B -1
C85 C 0.5434(5) 0.5326(4) 1.0650(3) 0.084(3) Uani 0.5 1 d G U P B -1
H85 H 0.5715 0.5563 1.0916 0.111 Uiso 0.5 1 calc R . P B -1
C86 C 0.5515(4) 0.5482(3) 1.0119(3) 0.082(4) Uani 0.5 1 d G U P B -1
H86 H 0.5851 0.5823 1.0034 0.109 Uiso 0.5 1 calc R . P B -1


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 Nd2 4.0538(3) . ?
Nd1 O1 2.2606(18) . ?
Nd1 O2 2.2521(18) . ?
Nd1 O3 2.3195(17) . ?
Nd1 O7 2.4942(17) . ?
Nd1 N1 2.615(2) . ?
Nd1 N2 2.606(2) . ?
Nd1 N3 2.631(2) . ?
Nd1 N4 2.940(2) . ?
Nd2 O3 2.5132(16) . ?
Nd2 O7 2.3318(17) . ?
Nd2 O8 2.2373(18) . ?
Nd2 O9 2.2692(18) . ?
Nd2 N5 2.665(2) . ?
Nd2 N6 2.578(2) . ?
Nd2 N7 2.626(2) . ?
Nd2 N8 2.927(2) . ?
O1 N1 1.447(3) . ?
O2 N2 1.447(3) . ?
O3 N3 1.453(2) . ?
O4 C4 1.380(3) . ?
O4 C12 1.429(5) . ?
O5 C16 1.377(3) . ?
O5 C24 1.417(5) . ?
O6 C28 1.373(3) . ?
O6 C36 1.416(4) . ?
O7 N5 1.453(3) . ?
O8 N6 1.454(3) . ?
O9 N7 1.444(3) . ?
O10 C40 1.373(3) . ?
O10 C48 1.423(3) . ?
O11 C52 1.378(3) . ?
O11 C60 1.417(4) . ?
O12 C64 1.374(3) . ?
O12 C72 1.430(4) . ?
N1 C7 1.447(3) . ?
N1 C8 1.518(3) . ?
N2 C19 1.448(3) . ?
N2 C20 1.515(3) . ?
N3 C31 1.454(3) . ?
N3 C32 1.521(3) . ?
N4 C1 1.489(3) . ?
N4 C13 1.486(3) . ?
N4 C25 1.489(3) . ?
N5 C43 1.457(3) . ?
N5 C44 1.511(3) . ?
N6 C55 1.458(3) . ?
N6 C56 1.515(3) . ?
N7 C67 1.448(3) . ?
N7 C68 1.517(3) . ?
N8 C37 1.486(3) . ?
N8 C49 1.488(3) . ?
N8 C61 1.490(3) . ?
C1 C2 1.514(3) . ?
C2 C3 1.403(4) . ?
C2 C7 1.392(4) . ?
C3 C4 1.391(4) . ?
C4 C5 1.392(4) . ?
C5 C6 1.377(4) . ?
C6 C7 1.403(4) . ?
C8 C9 1.526(4) . ?
C8 C10 1.533(4) . ?
C8 C11 1.522(4) . ?
C13 C14 1.519(4) . ?
C14 C15 1.401(4) . ?
C14 C19 1.396(4) . ?
C15 C16 1.386(4) . ?
C16 C17 1.386(4) . ?
C17 C18 1.376(4) . ?
C18 C19 1.399(4) . ?
C20 C21 1.526(4) . ?
C20 C22 1.527(4) . ?
C20 C23 1.522(4) . ?
C25 C26 1.513(3) . ?
C26 C27 1.388(3) . ?
C26 C31 1.408(3) . ?
C27 C28 1.390(4) . ?
C28 C29 1.393(4) . ?
C29 C30 1.390(4) . ?
C30 C31 1.387(3) . ?
C32 C33 1.521(3) . ?
C32 C34 1.532(4) . ?
C32 C35 1.535(4) . ?
C37 C38 1.514(3) . ?
C38 C39 1.408(4) . ?
C38 C43 1.400(4) . ?
C39 C40 1.383(4) . ?
C40 C41 1.398(4) . ?
C41 C42 1.388(4) . ?
C42 C43 1.403(4) . ?
C44 C45 1.528(4) . ?
C44 C46 1.532(4) . ?
C44 C47 1.535(3) . ?
C49 C50 1.505(4) . ?
C50 C51 1.404(4) . ?
C50 C55 1.405(4) . ?
C51 C52 1.387(4) . ?
C52 C53 1.382(4) . ?
C53 C54 1.387(4) . ?
C54 C55 1.390(4) . ?
C56 C57 1.522(4) . ?
C56 C58 1.531(4) . ?
C56 C59 1.530(4) . ?
C61 C62 1.505(4) . ?
C62 C63 1.405(4) . ?
C62 C67 1.391(4) . ?
C63 C64 1.384(4) . ?
C64 C65 1.392(4) . ?
C65 C66 1.386(4) . ?
C66 C67 1.402(4) . ?
C68 C69 1.530(4) . ?
C68 C70 1.527(4) . ?
C68 C71 1.533(4) . ?
C73 C74 1.5070 . ?
C74 C75 1.4019 . ?
C74 C79 1.4013 . ?
C75 C76 1.3961 . ?
C76 C77 1.3956 . ?
C77 C78 1.3959 . ?
C78 C79 1.3965 . ?
C73' C74' 1.5074 . ?
C74' C75' 1.4013 . ?
C74' C79' 1.4015 . ?
C75' C76' 1.3963 . ?
C76' C77' 1.3961 . ?
C77' C78' 1.3959 . ?
C78' C79' 1.3963 . ?
C80 C81 1.5062 . ?
C81 C82 1.4023 . ?
C81 C86 1.4020 . ?
C82 C83 1.3952 . ?
C83 C84 1.3964 . ?
C84 C85 1.3967 . ?
C85 C86 1.3952 . ?

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 Nd1 Nd2 104.02(5) . . ?
O1 Nd1 O3 124.36(6) . . ?
O1 Nd1 O7 77.46(6) . . ?
O1 Nd1 N1 33.54(6) . . ?
O1 Nd1 N2 108.35(7) . . ?
O1 Nd1 N3 141.56(6) . . ?
O1 Nd1 N4 101.42(6) . . ?
O2 Nd1 Nd2 93.27(4) . . ?
O2 Nd1 O1 115.75(7) . . ?
O2 Nd1 O3 104.39(6) . . ?
O2 Nd1 O7 89.58(6) . . ?
O2 Nd1 N1 134.05(7) . . ?
O2 Nd1 N2 33.65(6) . . ?
O2 Nd1 N3 102.34(7) . . ?
O2 Nd1 N4 101.41(6) . . ?
O3 Nd1 Nd2 34.50(4) . . ?
O3 Nd1 O7 65.53(6) . . ?
O3 Nd1 N1 121.40(6) . . ?
O3 Nd1 N2 125.89(6) . . ?
O3 Nd1 N3 33.38(6) . . ?
O3 Nd1 N4 106.77(6) . . ?
O7 Nd1 Nd2 31.64(4) . . ?
O7 Nd1 N1 104.99(6) . . ?
O7 Nd1 N2 121.08(6) . . ?
O7 Nd1 N3 98.72(6) . . ?
O7 Nd1 N4 168.09(6) . . ?
N1 Nd1 Nd2 121.76(5) . . ?
N1 Nd1 N3 117.55(6) . . ?
N1 Nd1 N4 70.59(6) . . ?
N2 Nd1 Nd2 126.08(5) . . ?
N2 Nd1 N1 108.77(7) . . ?
N2 Nd1 N3 106.17(7) . . ?
N2 Nd1 N4 70.67(6) . . ?
N3 Nd1 Nd2 67.23(4) . . ?
N3 Nd1 N4 74.64(6) . . ?
N4 Nd1 Nd2 141.26(4) . . ?
O3 Nd2 Nd1 31.52(4) . . ?
O3 Nd2 N5 97.97(6) . . ?
O3 Nd2 N6 122.13(6) . . ?
O3 Nd2 N7 105.09(6) . . ?
O3 Nd2 N8 165.50(6) . . ?
O7 Nd2 Nd1 34.13(4) . . ?
O7 Nd2 O3 65.04(6) . . ?
O7 Nd2 N5 32.97(6) . . ?
O7 Nd2 N6 124.94(7) . . ?
O7 Nd2 N7 125.86(6) . . ?
O7 Nd2 N8 105.54(6) . . ?
O8 Nd2 Nd1 92.77(4) . . ?
O8 Nd2 O3 90.09(6) . . ?
O8 Nd2 O7 102.91(6) . . ?
O8 Nd2 O9 111.30(7) . . ?
O8 Nd2 N5 102.35(7) . . ?
O8 Nd2 N6 34.23(6) . . ?
O8 Nd2 N7 131.00(7) . . ?
O8 Nd2 N8 103.13(6) . . ?
O9 Nd2 Nd1 107.37(5) . . ?
O9 Nd2 O3 79.21(6) . . ?
O9 Nd2 O7 129.96(6) . . ?
O9 Nd2 N5 146.18(7) . . ?
O9 Nd2 N6 103.22(7) . . ?
O9 Nd2 N7 33.30(6) . . ?
O9 Nd2 N8 101.03(6) . . ?
N5 Nd2 Nd1 66.71(4) . . ?
N5 Nd2 N8 73.63(6) . . ?
N6 Nd2 Nd1 126.13(5) . . ?
N6 Nd2 N5 106.50(7) . . ?
N6 Nd2 N7 105.75(7) . . ?
N6 Nd2 N8 72.12(6) . . ?
N7 Nd2 Nd1 124.03(5) . . ?
N7 Nd2 N5 120.53(7) . . ?
N7 Nd2 N8 70.74(6) . . ?
N8 Nd2 Nd1 139.59(4) . . ?
N1 O1 Nd1 86.79(11) . . ?
N2 O2 Nd1 86.72(12) . . ?
Nd1 O3 Nd2 113.97(7) . . ?
N3 O3 Nd1 85.15(11) . . ?
N3 O3 Nd2 156.07(13) . . ?
C4 O4 C12 116.7(2) . . ?
C16 O5 C24 116.3(3) . . ?
C28 O6 C36 116.8(2) . . ?
Nd2 O7 Nd1 114.24(7) . . ?
N5 O7 Nd1 156.70(14) . . ?
N5 O7 Nd2 86.20(11) . . ?
N6 O8 Nd2 85.83(12) . . ?
N7 O9 Nd2 87.06(12) . . ?
C40 O10 C48 117.3(2) . . ?
C52 O11 C60 115.8(3) . . ?
C64 O12 C72 117.1(2) . . ?
O1 N1 Nd1 59.68(10) . . ?
O1 N1 C7 107.59(18) . . ?
O1 N1 C8 108.24(18) . . ?
C7 N1 Nd1 112.31(14) . . ?
C7 N1 C8 115.25(19) . . ?
C8 N1 Nd1 132.23(15) . . ?
O2 N2 Nd1 59.62(10) . . ?
O2 N2 C19 107.77(18) . . ?
O2 N2 C20 107.82(18) . . ?
C19 N2 Nd1 113.33(15) . . ?
C19 N2 C20 114.9(2) . . ?
C20 N2 Nd1 131.58(16) . . ?
O3 N3 Nd1 61.47(10) . . ?
O3 N3 C31 107.63(18) . . ?
O3 N3 C32 109.82(17) . . ?
C31 N3 Nd1 104.35(14) . . ?
C31 N3 C32 114.72(19) . . ?
C32 N3 Nd1 140.39(15) . . ?
C1 N4 Nd1 112.32(14) . . ?
C13 N4 Nd1 114.35(14) . . ?
C13 N4 C1 106.44(19) . . ?
C13 N4 C25 107.82(19) . . ?
C25 N4 Nd1 107.66(13) . . ?
C25 N4 C1 108.01(18) . . ?
O7 N5 Nd2 60.83(10) . . ?
O7 N5 C43 107.35(18) . . ?
O7 N5 C44 109.95(18) . . ?
C43 N5 Nd2 103.25(14) . . ?
C43 N5 C44 114.8(2) . . ?
C44 N5 Nd2 141.50(15) . . ?
O8 N6 Nd2 59.94(10) . . ?
O8 N6 C55 106.52(19) . . ?
O8 N6 C56 108.06(18) . . ?
C55 N6 Nd2 112.77(15) . . ?
C55 N6 C56 114.76(19) . . ?
C56 N6 Nd2 132.36(15) . . ?
O9 N7 Nd2 59.64(10) . . ?
O9 N7 C67 108.81(19) . . ?
O9 N7 C68 107.90(19) . . ?
C67 N7 Nd2 113.99(15) . . ?
C67 N7 C68 115.4(2) . . ?
C68 N7 Nd2 130.26(16) . . ?
C37 N8 Nd2 108.51(14) . . ?
C37 N8 C49 107.9(2) . . ?
C37 N8 C61 107.7(2) . . ?
C49 N8 Nd2 112.92(14) . . ?
C49 N8 C61 107.59(19) . . ?
C61 N8 Nd2 112.09(15) . . ?
N4 C1 C2 112.67(19) . . ?
C3 C2 C1 119.5(2) . . ?
C7 C2 C1 120.6(2) . . ?
C7 C2 C3 119.8(2) . . ?
C4 C3 C2 120.0(3) . . ?
O4 C4 C3 124.4(3) . . ?
O4 C4 C5 115.7(3) . . ?
C3 C4 C5 119.9(2) . . ?
C6 C5 C4 120.2(3) . . ?
C5 C6 C7 120.6(3) . . ?
C2 C7 N1 118.4(2) . . ?
C2 C7 C6 119.4(2) . . ?
C6 C7 N1 122.0(2) . . ?
N1 C8 C9 106.2(2) . . ?
N1 C8 C10 111.5(2) . . ?
N1 C8 C11 110.5(2) . . ?
C9 C8 C10 110.9(2) . . ?
C11 C8 C9 109.1(2) . . ?
C11 C8 C10 108.6(2) . . ?
N4 C13 C14 113.5(2) . . ?
C15 C14 C13 118.5(2) . . ?
C19 C14 C13 121.6(2) . . ?
C19 C14 C15 119.9(2) . . ?
C16 C15 C14 120.5(3) . . ?
O5 C16 C15 124.5(3) . . ?
O5 C16 C17 116.0(3) . . ?
C15 C16 C17 119.5(3) . . ?
C18 C17 C16 120.3(3) . . ?
C17 C18 C19 121.3(3) . . ?
C14 C19 N2 119.7(2) . . ?
C14 C19 C18 118.5(2) . . ?
C18 C19 N2 121.6(2) . . ?
N2 C20 C21 107.5(2) . . ?
N2 C20 C22 111.9(2) . . ?
N2 C20 C23 109.3(2) . . ?
C21 C20 C22 109.2(2) . . ?
C23 C20 C21 109.4(2) . . ?
C23 C20 C22 109.4(2) . . ?
N4 C25 C26 114.1(2) . . ?
C27 C26 C25 118.5(2) . . ?
C27 C26 C31 118.5(2) . . ?
C31 C26 C25 122.9(2) . . ?
C26 C27 C28 121.5(2) . . ?
O6 C28 C27 115.3(2) . . ?
O6 C28 C29 124.8(2) . . ?
C27 C28 C29 119.9(2) . . ?
C30 C29 C28 118.9(2) . . ?
C31 C30 C29 121.4(2) . . ?
C26 C31 N3 118.6(2) . . ?
C30 C31 N3 121.6(2) . . ?
C30 C31 C26 119.7(2) . . ?
N3 C32 C34 111.5(2) . . ?
N3 C32 C35 109.54(19) . . ?
C33 C32 N3 107.6(2) . . ?
C33 C32 C34 110.8(2) . . ?
C33 C32 C35 109.0(2) . . ?
C34 C32 C35 108.4(2) . . ?
N8 C37 C38 114.3(2) . . ?
C39 C38 C37 119.2(2) . . ?
C43 C38 C37 121.3(2) . . ?
C43 C38 C39 119.4(2) . . ?
C40 C39 C38 120.7(2) . . ?
O10 C40 C39 124.6(2) . . ?
O10 C40 C41 115.5(2) . . ?
C39 C40 C41 119.9(2) . . ?
C42 C41 C40 119.9(2) . . ?
C41 C42 C43 120.7(2) . . ?
C38 C43 N5 119.3(2) . . ?
C38 C43 C42 119.3(2) . . ?
C42 C43 N5 121.3(2) . . ?
N5 C44 C45 107.0(2) . . ?
N5 C44 C46 112.4(2) . . ?
N5 C44 C47 109.5(2) . . ?
C45 C44 C46 111.1(2) . . ?
C45 C44 C47 107.8(2) . . ?
C46 C44 C47 108.8(2) . . ?
N8 C49 C50 114.6(2) . . ?
C51 C50 C49 119.0(2) . . ?
C51 C50 C55 118.7(3) . . ?
C55 C50 C49 122.4(2) . . ?
C52 C51 C50 120.9(3) . . ?
O11 C52 C51 116.0(3) . . ?
O11 C52 C53 124.1(3) . . ?
C53 C52 C51 120.0(3) . . ?
C52 C53 C54 119.8(3) . . ?
C53 C54 C55 121.1(3) . . ?
C50 C55 N6 119.3(2) . . ?
C54 C55 N6 121.0(2) . . ?
C54 C55 C50 119.5(2) . . ?
N6 C56 C57 107.6(2) . . ?
N6 C56 C58 112.3(2) . . ?
N6 C56 C59 108.5(2) . . ?
C57 C56 C58 108.7(2) . . ?
C57 C56 C59 109.4(2) . . ?
C59 C56 C58 110.3(2) . . ?
N8 C61 C62 113.0(2) . . ?
C63 C62 C61 119.1(2) . . ?
C67 C62 C61 121.3(2) . . ?
C67 C62 C63 119.5(2) . . ?
C64 C63 C62 120.5(3) . . ?
O12 C64 C63 124.1(3) . . ?
O12 C64 C65 116.0(2) . . ?
C63 C64 C65 119.9(2) . . ?
C66 C65 C64 120.0(3) . . ?
C65 C66 C67 120.4(3) . . ?
C62 C67 N7 117.6(2) . . ?
C62 C67 C66 119.6(2) . . ?
C66 C67 N7 122.6(2) . . ?
N7 C68 C69 105.4(2) . . ?
N7 C68 C70 111.1(2) . . ?
N7 C68 C71 110.9(2) . . ?
C69 C68 C71 109.4(2) . . ?
C70 C68 C69 111.4(2) . . ?
C70 C68 C71 108.6(2) . . ?
C75 C74 C73 121.0 . . ?
C79 C74 C73 120.9 . . ?
C79 C74 C75 118.1 . . ?
C76 C75 C74 121.1 . . ?
C77 C76 C75 120.1 . . ?
C76 C77 C78 119.4 . . ?
C77 C78 C79 120.2 . . ?
C78 C79 C74 121.1 . . ?
C75' C74' C73' 121.0 . . ?
C75' C74' C79' 118.1 . . ?
C79' C74' C73' 121.0 . . ?
C76' C75' C74' 121.1 . . ?
C77' C76' C75' 120.2 . . ?
C78' C77' C76' 119.4 . . ?
C77' C78' C79' 120.2 . . ?
C78' C79' C74' 121.1 . . ?
C82 C81 C80 120.9 . . ?
C86 C81 C80 120.9 . . ?
C86 C81 C82 118.2 . . ?
C83 C82 C81 121.1 . . ?
C82 C83 C84 120.1 . . ?
C83 C84 C85 119.5 . . ?
C86 C85 C84 120.1 . . ?
C85 C86 C81 121.0 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 250 61 ' '
2 0.148 0.289 0.536 12 -1 ' '
3 0.500 1.000 0.500 250 61 ' '
4 0.352 0.789 0.964 12 -1 ' '
5 0.648 0.211 0.036 12 -1 ' '
6 0.852 0.711 0.464 12 -1 ' '
_platon_squeeze_void_probe_radius 1.20
####################################################################### 
# 
# 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_4965
_database_code_depnum_ccdc_archive 'CCDC 1812991'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-07-30 downloaded from the CCDC.
;

# Compound Nd(TriNOxOMe)(THF)

# Crystallographer: Patrick J. Carroll

_audit_creation_date             2016-07-25
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2016.07.25 svn.r3318 for OlexSys, GUI svn.r5204)
;
_chemical_formula_moiety         'C40 H59 N4 Nd O7'
_chemical_formula_sum            'C40 H59 N4 Nd O7'
_chemical_formula_weight         852.15

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.1532(7)
_cell_length_b                   16.0011(12)
_cell_length_c                   16.8250(12)
_cell_angle_alpha                73.266(2)
_cell_angle_beta                 89.599(2)
_cell_angle_gamma                74.177(2)
_cell_volume                     2510.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9827
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.63
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       plate
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            79005
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.653
_diffrn_reflns_theta_min         2.951
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                10612
_reflns_number_total             11615
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'Bruker SAINT v8.37A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.059
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         11615
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.129
_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)+(0.0489P)²+8.1577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1144
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_refine_special_details          
;
The data were corrected for the presence of disordered solvent using the
program SQUEEZE.
;

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 0.26239(2) 0.42352(2) 0.27177(2) 0.01592(6) Uani 1 1 d . . . . .
O1 O -0.1316(3) 0.24199(19) 0.05900(18) 0.0311(6) Uani 1 1 d . . . . .
O2 O 0.2467(3) 0.46347(16) 0.13050(15) 0.0215(5) Uani 1 1 d . . . . .
O3 O 0.7631(3) 0.0025(2) 0.3521(2) 0.0392(7) Uani 1 1 d . . . . .
O4 O 0.4735(2) 0.40323(16) 0.33104(16) 0.0211(5) Uani 1 1 d . . . . .
O5 O -0.0288(3) 0.22527(17) 0.62702(16) 0.0266(5) Uani 1 1 d . . . . .
O6 O 0.0846(2) 0.51138(15) 0.32010(14) 0.0164(4) Uani 1 1 d . . . . .
O7 O 0.3060(2) 0.58436(16) 0.22443(15) 0.0206(5) Uani 1 1 d . . . . .
N1 N 0.2988(3) 0.36680(19) 0.14409(17) 0.0185(5) Uani 1 1 d . . . . .
N2 N 0.4407(3) 0.33090(18) 0.39338(17) 0.0177(5) Uani 1 1 d . . . . .
N3 N 0.0123(3) 0.44878(18) 0.30831(16) 0.0152(5) Uani 1 1 d . . . . .
N4 N 0.2218(3) 0.24854(18) 0.32198(17) 0.0166(5) Uani 1 1 d . . . . .
C1 C 0.2552(3) 0.2026(2) 0.2554(2) 0.0186(6) Uani 1 1 d . . . . .
H1a H 0.2421 0.1411 0.2754 0.025 Uiso 1 1 calc R . . . .
H1b H 0.3531 0.1954 0.2446 0.025 Uiso 1 1 calc R . . . .
C2 C 0.1677(3) 0.2547(2) 0.1752(2) 0.0184(6) Uani 1 1 d . . . . .
C3 C 0.0656(4) 0.2210(2) 0.1558(2) 0.0207(7) Uani 1 1 d . . . . .
H3 H 0.0562 0.1648 0.1905 0.028 Uiso 1 1 calc R . . . .
C4 C -0.0263(4) 0.2702(2) 0.0836(2) 0.0235(7) Uani 1 1 d . . . . .
C5 C -0.0113(4) 0.3523(3) 0.0334(2) 0.0247(7) Uani 1 1 d . . . . .
H5 H -0.0738 0.3870 -0.0138 0.033 Uiso 1 1 calc R . . . .
C6 C 0.0953(4) 0.3832(2) 0.0528(2) 0.0216(7) Uani 1 1 d . . . . .
H6 H 0.1060 0.4390 0.0181 0.029 Uiso 1 1 calc R . . . .
C7 C 0.1880(3) 0.3339(2) 0.1226(2) 0.0181(6) Uani 1 1 d . . . . .
C8 C -0.1436(5) 0.1561(3) 0.1082(3) 0.0423(11) Uani 1 1 d . . . . .
H8a H -0.0554 0.1098 0.1133 0.063 Uiso 1 1 calc GR . . . .
H8b H -0.2142 0.1397 0.0814 0.063 Uiso 1 1 calc GR . . . .
H8c H -0.1694 0.1595 0.1636 0.063 Uiso 1 1 calc GR . . . .
C9 C 0.4248(4) 0.3488(3) 0.0961(2) 0.0251(7) Uani 1 1 d . . . . .
C10 C 0.5316(4) 0.3816(3) 0.1320(3) 0.0333(9) Uani 1 1 d . . . . .
H10a H 0.4967 0.4473 0.1234 0.050 Uiso 1 1 calc GR . . . .
H10b H 0.6165 0.3688 0.1039 0.050 Uiso 1 1 calc GR . . . .
H10c H 0.5505 0.3499 0.1917 0.050 Uiso 1 1 calc GR . . . .
C11 C 0.3934(4) 0.3980(3) 0.0033(2) 0.0364(9) Uani 1 1 d . . . . .
H11a H 0.3379 0.3689 -0.0212 0.055 Uiso 1 1 calc GR . . . .
H11b H 0.4796 0.3949 -0.0239 0.055 Uiso 1 1 calc GR . . . .
H11c H 0.3426 0.4618 -0.0049 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.4807(4) 0.2464(3) 0.1094(3) 0.0361(9) Uani 1 1 d . . . . .
H12a H 0.5151 0.2157 0.1678 0.054 Uiso 1 1 calc GR . . . .
H12b H 0.5557 0.2350 0.0734 0.054 Uiso 1 1 calc GR . . . .
H12c H 0.4071 0.2228 0.0956 0.054 Uiso 1 1 calc GR . . . .
C13 C 0.3110(3) 0.1892(2) 0.3991(2) 0.0180(6) Uani 1 1 d . . . . .
H13a H 0.2930 0.1290 0.4155 0.024 Uiso 1 1 calc R . . . .
H13b H 0.2861 0.2166 0.4448 0.024 Uiso 1 1 calc R . . . .
C14 C 0.4632(3) 0.1761(2) 0.3879(2) 0.0193(6) Uani 1 1 d . . . . .
C15 C 0.5421(4) 0.0935(2) 0.3789(2) 0.0221(7) Uani 1 1 d . . . . .
H15 H 0.5017 0.0453 0.3842 0.029 Uiso 1 1 calc R . . . .
C16 C 0.6791(4) 0.0812(3) 0.3623(3) 0.0286(8) Uani 1 1 d . . . . .
C17 C 0.7375(4) 0.1519(3) 0.3543(3) 0.0291(8) Uani 1 1 d . . . . .
H17 H 0.8302 0.1447 0.3410 0.039 Uiso 1 1 calc R . . . .
C18 C 0.6611(4) 0.2326(2) 0.3657(2) 0.0261(7) Uani 1 1 d . . . . .
H18 H 0.7024 0.2803 0.3608 0.035 Uiso 1 1 calc R . . . .
C19 C 0.5235(3) 0.2455(2) 0.3843(2) 0.0181(6) Uani 1 1 d . . . . .
C20 C 0.7049(4) -0.0705(3) 0.3597(3) 0.0403(10) Uani 1 1 d . . . . .
H20a H 0.6684 -0.0861 0.4144 0.060 Uiso 1 1 calc GR . . . .
H20b H 0.7757 -0.1235 0.3539 0.060 Uiso 1 1 calc GR . . . .
H20c H 0.6304 -0.0522 0.3160 0.060 Uiso 1 1 calc GR . . . .
C21 C 0.4587(3) 0.3445(2) 0.4777(2) 0.0217(7) Uani 1 1 d . . . . .
C22 C 0.6068(4) 0.3433(3) 0.4967(3) 0.0314(8) Uani 1 1 d . . . . .
H22a H 0.6679 0.2819 0.5050 0.047 Uiso 1 1 calc GR . . . .
H22b H 0.6124 0.3612 0.5474 0.047 Uiso 1 1 calc GR . . . .
H22c H 0.6347 0.3862 0.4501 0.047 Uiso 1 1 calc GR . . . .
C23 C 0.4191(4) 0.2709(3) 0.5454(2) 0.0286(8) Uani 1 1 d . . . . .
H23a H 0.3216 0.2764 0.5360 0.043 Uiso 1 1 calc GR . . . .
H23b H 0.4360 0.2782 0.6000 0.043 Uiso 1 1 calc GR . . . .
H23c H 0.4744 0.2109 0.5437 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.3601(4) 0.4366(2) 0.4748(2) 0.0266(7) Uani 1 1 d . . . . .
H24a H 0.3857 0.4849 0.4325 0.040 Uiso 1 1 calc GR . . . .
H24b H 0.3651 0.4467 0.5293 0.040 Uiso 1 1 calc GR . . . .
H24c H 0.2662 0.4374 0.4606 0.040 Uiso 1 1 calc GR . . . .
C25 C 0.0763(3) 0.2524(2) 0.3407(2) 0.0185(6) Uani 1 1 d . . . . .
H25a H 0.0676 0.1897 0.3593 0.025 Uiso 1 1 calc R . . . .
H25b H 0.0159 0.2857 0.2889 0.025 Uiso 1 1 calc R . . . .
C26 C 0.0277(3) 0.2983(2) 0.4068(2) 0.0168(6) Uani 1 1 d . . . . .
C27 C 0.0157(3) 0.2454(2) 0.4864(2) 0.0185(6) Uani 1 1 d . . . . .
H27 H 0.0352 0.1814 0.4977 0.025 Uiso 1 1 calc R . . . .
C28 C -0.0243(3) 0.2844(2) 0.5502(2) 0.0199(6) Uani 1 1 d . . . . .
C29 C -0.0554(3) 0.3776(2) 0.5338(2) 0.0190(6) Uani 1 1 d . . . . .
H29 H -0.0831 0.4050 0.5766 0.025 Uiso 1 1 calc R . . . .
C30 C -0.0456(3) 0.4306(2) 0.4543(2) 0.0171(6) Uani 1 1 d . . . . .
H30 H -0.0665 0.4946 0.4433 0.023 Uiso 1 1 calc R . . . .
C31 C -0.0061(3) 0.3932(2) 0.3898(2) 0.0157(6) Uani 1 1 d . . . . .
C32 C -0.0660(6) 0.2646(3) 0.6924(3) 0.0456(12) Uani 1 1 d . . . . .
H32a H 0.0019 0.2949 0.7014 0.068 Uiso 1 1 calc GR . . . .
H32b H -0.0692 0.2168 0.7436 0.068 Uiso 1 1 calc GR . . . .
H32c H -0.1566 0.3092 0.6775 0.068 Uiso 1 1 calc GR . . . .
C33 C -0.1183(3) 0.5034(2) 0.2541(2) 0.0199(6) Uani 1 1 d . . . . .
C34 C -0.2159(4) 0.5675(3) 0.2954(2) 0.0266(7) Uani 1 1 d . . . . .
H34a H -0.2534 0.5316 0.3427 0.040 Uiso 1 1 calc GR . . . .
H34b H -0.2912 0.6090 0.2548 0.040 Uiso 1 1 calc GR . . . .
H34c H -0.1653 0.6029 0.3149 0.040 Uiso 1 1 calc GR . . . .
C35 C -0.1888(4) 0.4374(3) 0.2352(2) 0.0302(8) Uani 1 1 d . . . . .
H35a H -0.1293 0.4012 0.2038 0.045 Uiso 1 1 calc GR . . . .
H35b H -0.2760 0.4718 0.2022 0.045 Uiso 1 1 calc GR . . . .
H35c H -0.2064 0.3969 0.2876 0.045 Uiso 1 1 calc GR . . . .
C36 C -0.0786(4) 0.5594(3) 0.1731(2) 0.0260(7) Uani 1 1 d . . . . .
H36a H -0.0390 0.6047 0.1842 0.039 Uiso 1 1 calc GR . . . .
H36b H -0.1603 0.5903 0.1341 0.039 Uiso 1 1 calc GR . . . .
H36c H -0.0108 0.5193 0.1488 0.039 Uiso 1 1 calc GR . . . .
C37 C 0.2455(4) 0.6480(3) 0.1451(3) 0.0316(9) Uani 1 1 d . U . . .
H37a H 0.1442 0.6677 0.1453 0.042 Uiso 1 1 calc R . . . .
H37b H 0.2697 0.6197 0.0999 0.042 Uiso 1 1 calc R . . . .
C38 C 0.3035(4) 0.7287(3) 0.1328(3) 0.0303(8) Uani 1 1 d . U . . .
H38a H 0.2430 0.7764 0.1537 0.040 Uiso 0.5 1 calc R . P A 1
H38b H 0.3158 0.7555 0.0733 0.040 Uiso 0.5 1 calc R . P A 1
H38a' H 0.2306 0.7841 0.1334 0.040 Uiso 0.5 1 calc R . P B 2
H38b' H 0.3472 0.7410 0.0795 0.040 Uiso 0.5 1 calc R . P B 2
C39 C 0.4433(14) 0.6859(8) 0.1848(7) 0.034(3) Uani 0.5 1 d D U P C 1
H39a H 0.5168 0.6641 0.1504 0.045 Uiso 0.5 1 calc R . P C 1
H39b H 0.4683 0.7306 0.2075 0.045 Uiso 0.5 1 calc R . P C 1
C40 C 0.423(2) 0.6069(9) 0.2545(8) 0.038(4) Uani 0.5 1 d D U P C 1
H40a H 0.5056 0.5542 0.2665 0.051 Uiso 0.5 1 calc R . P C 1
H40b H 0.4023 0.6248 0.3059 0.051 Uiso 0.5 1 calc R . P C 1
C39' C 0.4092(12) 0.6988(6) 0.2066(9) 0.034(3) Uani 0.5 1 d D U P C 2
H39a' H 0.4931 0.7176 0.1902 0.045 Uiso 0.5 1 calc R . P C 2
H39b' H 0.3711 0.7230 0.2524 0.045 Uiso 0.5 1 calc R . P C 2
C40' C 0.4375(16) 0.5959(6) 0.2305(8) 0.023(3) Uani 0.5 1 d D U P C 2
H40a' H 0.4976 0.5703 0.1917 0.031 Uiso 0.5 1 calc R . P C 2
H40b' H 0.4810 0.5666 0.2879 0.031 Uiso 0.5 1 calc R . P C 2


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 O2 2.271(2) . ?
Nd1 O4 2.271(2) . ?
Nd1 O6 2.269(2) . ?
Nd1 O7 2.625(2) . ?
Nd1 N1 2.550(3) . ?
Nd1 N2 2.550(3) . ?
Nd1 N3 2.559(3) . ?
Nd1 N4 2.826(3) . ?
O1 C4 1.377(4) . ?
O1 C8 1.423(5) . ?
O2 N1 1.441(4) . ?
O3 C16 1.370(4) . ?
O3 C20 1.422(5) . ?
O4 N2 1.434(3) . ?
O5 C28 1.373(4) . ?
O5 C32 1.419(5) . ?
O6 N3 1.449(3) . ?
O7 C37 1.443(4) . ?
O7 C40 1.460(18) . ?
O7 C40' 1.404(16) . ?
N1 C7 1.453(4) . ?
N1 C9 1.513(4) . ?
N2 C19 1.446(4) . ?
N2 C21 1.515(4) . ?
N3 C31 1.446(4) . ?
N3 C33 1.510(4) . ?
N4 C1 1.497(4) . ?
N4 C13 1.498(4) . ?
N4 C25 1.496(4) . ?
C1 C2 1.506(5) . ?
C2 C3 1.373(5) . ?
C2 C7 1.387(5) . ?
C3 C4 1.424(5) . ?
C4 C5 1.390(5) . ?
C5 C6 1.383(5) . ?
C6 C7 1.401(5) . ?
C9 C10 1.523(5) . ?
C9 C11 1.524(5) . ?
C9 C12 1.530(6) . ?
C13 C14 1.520(4) . ?
C14 C15 1.395(5) . ?
C14 C19 1.394(5) . ?
C15 C16 1.389(5) . ?
C16 C17 1.388(5) . ?
C17 C18 1.378(5) . ?
C18 C19 1.402(4) . ?
C21 C22 1.533(5) . ?
C21 C23 1.525(5) . ?
C21 C24 1.527(5) . ?
C25 C26 1.511(4) . ?
C26 C27 1.388(5) . ?
C26 C31 1.405(4) . ?
C27 C28 1.396(5) . ?
C28 C29 1.381(5) . ?
C29 C30 1.381(5) . ?
C30 C31 1.390(4) . ?
C33 C34 1.537(5) . ?
C33 C35 1.528(5) . ?
C33 C36 1.519(5) . ?
C37 C38 1.522(5) . ?
C38 C39 1.547(14) . ?
C38 C39' 1.523(14) . ?
C39 C40 1.519(9) . ?
C39' C40' 1.522(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
O2 Nd1 O7 75.24(8) . . ?
O2 Nd1 N1 34.16(9) . . ?
O2 Nd1 N2 138.85(9) . . ?
O2 Nd1 N3 103.73(8) . . ?
O2 Nd1 N4 104.47(8) . . ?
O4 Nd1 O2 114.79(9) . . ?
O4 Nd1 O7 74.54(8) . . ?
O4 Nd1 N1 107.15(9) . . ?
O4 Nd1 N2 33.99(8) . . ?
O4 Nd1 N3 139.95(9) . . ?
O4 Nd1 N4 104.49(8) . . ?
O6 Nd1 O2 111.70(8) . . ?
O6 Nd1 O4 115.33(8) . . ?
O6 Nd1 O7 76.73(8) . . ?
O6 Nd1 N1 135.88(8) . . ?
O6 Nd1 N2 108.10(8) . . ?
O6 Nd1 N3 34.26(8) . . ?
O6 Nd1 N4 104.56(8) . . ?
O7 Nd1 N4 178.66(7) . . ?
N1 Nd1 O7 104.74(8) . . ?
N1 Nd1 N3 110.89(8) . . ?
N1 Nd1 N4 74.60(8) . . ?
N2 Nd1 O7 104.70(8) . . ?
N2 Nd1 N1 113.75(9) . . ?
N2 Nd1 N3 115.06(8) . . ?
N2 Nd1 N4 74.62(8) . . ?
N3 Nd1 O7 106.69(8) . . ?
N3 Nd1 N4 74.66(8) . . ?
C4 O1 C8 116.5(3) . . ?
N1 O2 Nd1 83.59(15) . . ?
C16 O3 C20 117.2(3) . . ?
N2 O4 Nd1 83.73(15) . . ?
C28 O5 C32 116.3(3) . . ?
N3 O6 Nd1 83.90(14) . . ?
C37 O7 Nd1 119.75(19) . . ?
C37 O7 C40 111.5(5) . . ?
C40 O7 Nd1 125.2(5) . . ?
C40' O7 Nd1 122.3(4) . . ?
C40' O7 C37 103.8(5) . . ?
O2 N1 Nd1 62.25(14) . . ?
O2 N1 C7 108.3(2) . . ?
O2 N1 C9 108.6(2) . . ?
C7 N1 Nd1 113.89(19) . . ?
C7 N1 C9 115.2(3) . . ?
C9 N1 Nd1 130.2(2) . . ?
O4 N2 Nd1 62.28(13) . . ?
O4 N2 C19 108.1(2) . . ?
O4 N2 C21 108.5(2) . . ?
C19 N2 Nd1 113.9(2) . . ?
C19 N2 C21 115.3(3) . . ?
C21 N2 Nd1 130.1(2) . . ?
O6 N3 Nd1 61.84(12) . . ?
O6 N3 C33 108.3(2) . . ?
C31 N3 Nd1 114.42(18) . . ?
C31 N3 O6 107.6(2) . . ?
C31 N3 C33 115.4(2) . . ?
C33 N3 Nd1 129.68(19) . . ?
C1 N4 Nd1 111.10(18) . . ?
C1 N4 C13 107.9(2) . . ?
C13 N4 Nd1 111.07(18) . . ?
C25 N4 Nd1 111.85(18) . . ?
C25 N4 C1 107.5(2) . . ?
C25 N4 C13 107.3(2) . . ?
N4 C1 C2 112.7(3) . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 C7 120.6(3) . . ?
C7 C2 C1 122.0(3) . . ?
C2 C3 C4 120.1(3) . . ?
O1 C4 C3 124.4(3) . . ?
O1 C4 C5 116.3(3) . . ?
C5 C4 C3 119.3(3) . . ?
C6 C5 C4 119.4(3) . . ?
C5 C6 C7 121.4(3) . . ?
C2 C7 N1 119.3(3) . . ?
C2 C7 C6 118.9(3) . . ?
C6 C7 N1 121.7(3) . . ?
N1 C9 C10 107.0(3) . . ?
N1 C9 C11 111.9(3) . . ?
N1 C9 C12 109.2(3) . . ?
C10 C9 C11 110.2(3) . . ?
C10 C9 C12 109.0(3) . . ?
C11 C9 C12 109.4(3) . . ?
N4 C13 C14 113.0(3) . . ?
C15 C14 C13 118.7(3) . . ?
C19 C14 C13 121.3(3) . . ?
C19 C14 C15 120.0(3) . . ?
C16 C15 C14 120.5(3) . . ?
O3 C16 C15 124.1(4) . . ?
O3 C16 C17 116.4(3) . . ?
C17 C16 C15 119.5(3) . . ?
C18 C17 C16 120.1(3) . . ?
C17 C18 C19 121.1(3) . . ?
C14 C19 N2 119.5(3) . . ?
C14 C19 C18 118.6(3) . . ?
C18 C19 N2 121.7(3) . . ?
N2 C21 C22 111.3(3) . . ?
N2 C21 C23 110.0(3) . . ?
N2 C21 C24 106.8(3) . . ?
C23 C21 C22 110.0(3) . . ?
C23 C21 C24 108.4(3) . . ?
C24 C21 C22 110.1(3) . . ?
N4 C25 C26 113.3(2) . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 C31 119.0(3) . . ?
C31 C26 C25 121.8(3) . . ?
C26 C27 C28 121.4(3) . . ?
O5 C28 C27 116.3(3) . . ?
O5 C28 C29 124.1(3) . . ?
C29 C28 C27 119.6(3) . . ?
C28 C29 C30 119.2(3) . . ?
C29 C30 C31 122.2(3) . . ?
C26 C31 N3 119.6(3) . . ?
C30 C31 N3 121.5(3) . . ?
C30 C31 C26 118.7(3) . . ?
N3 C33 C34 112.1(3) . . ?
N3 C33 C35 108.5(3) . . ?
N3 C33 C36 107.6(3) . . ?
C35 C33 C34 110.3(3) . . ?
C36 C33 C34 109.2(3) . . ?
C36 C33 C35 109.0(3) . . ?
O7 C37 C38 106.3(3) . . ?
C37 C38 C39 102.9(5) . . ?
C37 C38 C39' 103.7(5) . . ?
C40 C39 C38 104.9(11) . . ?
O7 C40 C39 105.5(11) . . ?
C40' C39' C38 100.9(9) . . ?
O7 C40' C39' 103.2(10) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.016 0.000 -0.002 693 97 ' '
####################################################################### 
# 
# 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_4971
_database_code_depnum_ccdc_archive 'CCDC 1812992'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-07-30 downloaded from the CCDC.
;

# Compound Dy(TriNOxOMe)(THF)

# Crystallographer: Brian C. Manor

_audit_creation_date             2016-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         'C40 H59 Dy N4 O7, C4 H8 O'
_chemical_formula_sum            'C44 H67 Dy N4 O8'
_chemical_formula_weight         942.51

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.0807(8)
_cell_length_b                   15.9867(12)
_cell_length_c                   16.7547(12)
_cell_angle_alpha                74.347(2)
_cell_angle_beta                 89.439(2)
_cell_angle_gamma                74.228(2)
_cell_volume                     2496.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9391
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.82
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_correction_T_min  0.552846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             978
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_number            161859
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         2.820
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                10108
_reflns_number_total             11509
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'Bruker SAINT v8.37A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         4.660
_refine_diff_density_min         -1.679
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         11509
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.033
_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)+(0.0516P)²+13.6507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1226
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_refine_special_details          
;
The data were corrected for the presence of disordered solvent using the
program SQUEEZE.
;

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
Dy1 Dy 0.73852(2) 0.57829(2) 0.72917(2) 0.01803(7) Uani 1 1 d . . . . .
O1 O 0.5322(3) 0.5992(2) 0.6743(2) 0.0229(7) Uani 1 1 d . . . . .
O2 O 0.9086(3) 0.4920(2) 0.68028(19) 0.0193(6) Uani 1 1 d . . . . .
O3 O 0.7581(3) 0.5381(2) 0.86562(19) 0.0227(7) Uani 1 1 d . . . . .
O4 O 0.2382(4) 1.0008(2) 0.6484(3) 0.0368(9) Uani 1 1 d . . . . .
O5 O 1.0375(4) 0.7733(2) 0.3780(2) 0.0277(7) Uani 1 1 d . . . . .
O6 O 1.1316(4) 0.7599(2) 0.9464(2) 0.0342(8) Uani 1 1 d . . . . .
N1 N 0.5651(4) 0.6701(2) 0.6105(2) 0.0193(7) Uani 1 1 d . . . . .
N2 N 0.9850(4) 0.5525(2) 0.6936(2) 0.0181(7) Uani 1 1 d . . . . .
N3 N 0.7034(4) 0.6339(3) 0.8549(2) 0.0221(8) Uani 1 1 d . . . . .
N4 N 0.7807(4) 0.7515(2) 0.6819(2) 0.0178(7) Uani 1 1 d . . . . .
C1 C 0.6941(5) 0.8102(3) 0.6055(3) 0.0184(8) Uani 1 1 d . . . . .
H1a H 0.7195 0.7828 0.5604 0.024 Uiso 1 1 calc R . . . .
H1b H 0.7137 0.8683 0.5904 0.024 Uiso 1 1 calc R . . . .
C2 C 0.5419(4) 0.8250(3) 0.6149(3) 0.0191(9) Uani 1 1 d . . . . .
C3 C 0.4619(5) 0.9088(3) 0.6228(3) 0.0229(9) Uani 1 1 d . . . . .
H3 H 0.5020 0.9559 0.6171 0.030 Uiso 1 1 calc R . . . .
C4 C 0.3244(5) 0.9221(3) 0.6388(3) 0.0268(10) Uani 1 1 d . . . . .
C5 C 0.2655(5) 0.8505(3) 0.6487(3) 0.0291(11) Uani 1 1 d . . . . .
H5 H 0.1738 0.8583 0.6617 0.039 Uiso 1 1 calc R . . . .
C6 C 0.3420(5) 0.7692(3) 0.6394(3) 0.0249(10) Uani 1 1 d . . . . .
H6 H 0.3016 0.7221 0.6463 0.033 Uiso 1 1 calc R . . . .
C7 C 0.4805(4) 0.7557(3) 0.6196(3) 0.0183(8) Uani 1 1 d . . . . .
C8 C 0.5442(5) 0.6544(3) 0.5269(3) 0.0221(9) Uani 1 1 d . . . . .
C9 C 0.6421(5) 0.5625(3) 0.5292(3) 0.0296(11) Uani 1 1 d . . . . .
H9a H 0.6371 0.5517 0.4758 0.044 Uiso 1 1 calc GR . . . .
H9b H 0.6162 0.5161 0.5705 0.044 Uiso 1 1 calc GR . . . .
H9c H 0.7349 0.5617 0.5427 0.044 Uiso 1 1 calc GR . . . .
C10 C 0.3954(5) 0.6546(4) 0.5095(4) 0.0306(11) Uani 1 1 d . . . . .
H10a H 0.3353 0.7147 0.5009 0.046 Uiso 1 1 calc GR . . . .
H10b H 0.3679 0.6143 0.5561 0.046 Uiso 1 1 calc GR . . . .
H10c H 0.3895 0.6349 0.4607 0.046 Uiso 1 1 calc GR . . . .
C11 C 0.5837(6) 0.7266(3) 0.4592(3) 0.0293(11) Uani 1 1 d . . . . .
H11a H 0.5298 0.7854 0.4614 0.044 Uiso 1 1 calc GR . . . .
H11b H 0.5663 0.7187 0.4058 0.044 Uiso 1 1 calc GR . . . .
H11c H 0.6801 0.7214 0.4675 0.044 Uiso 1 1 calc GR . . . .
C12 C 0.2947(6) 1.0762(4) 0.6337(4) 0.0395(13) Uani 1 1 d . . . . .
H12a H 0.3716 1.0621 0.6731 0.059 Uiso 1 1 calc GR . . . .
H12b H 0.2252 1.1282 0.6398 0.059 Uiso 1 1 calc GR . . . .
H12c H 0.3252 1.0888 0.5784 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.9277(4) 0.7467(3) 0.6644(3) 0.0190(9) Uani 1 1 d . . . . .
H13a H 0.9857 0.7140 0.7151 0.025 Uiso 1 1 calc R . . . .
H13b H 0.9376 0.8076 0.6477 0.025 Uiso 1 1 calc R . . . .
C14 C 0.9779(4) 0.7011(3) 0.5976(3) 0.0174(8) Uani 1 1 d . . . . .
C15 C 0.9923(5) 0.7534(3) 0.5185(3) 0.0204(9) Uani 1 1 d . . . . .
H15 H 0.9762 0.8156 0.5088 0.027 Uiso 1 1 calc R . . . .
C16 C 1.0299(4) 0.7151(3) 0.4541(3) 0.0207(9) Uani 1 1 d . . . . .
C17 C 1.0554(4) 0.6221(3) 0.4679(3) 0.0191(9) Uani 1 1 d . . . . .
H17 H 1.0798 0.5956 0.4249 0.025 Uiso 1 1 calc R . . . .
C18 C 1.0438(4) 0.5697(3) 0.5470(3) 0.0194(9) Uani 1 1 d . . . . .
H18 H 1.0620 0.5074 0.5566 0.026 Uiso 1 1 calc R . . . .
C19 C 1.0059(4) 0.6074(3) 0.6121(3) 0.0175(8) Uani 1 1 d . . . . .
C20 C 1.1175(5) 0.4964(3) 0.7456(3) 0.0215(9) Uani 1 1 d . . . . .
C21 C 1.0777(5) 0.4400(4) 0.8259(3) 0.0297(11) Uani 1 1 d . . . . .
H21a H 1.0399 0.3953 0.8141 0.044 Uiso 1 1 calc GR . . . .
H21b H 1.0099 0.4786 0.8506 0.044 Uiso 1 1 calc GR . . . .
H21c H 1.1581 0.4106 0.8637 0.044 Uiso 1 1 calc GR . . . .
C22 C 1.2116(5) 0.4336(3) 0.7016(3) 0.0283(10) Uani 1 1 d . . . . .
H22a H 1.2503 0.4686 0.6565 0.042 Uiso 1 1 calc GR . . . .
H22b H 1.1591 0.4014 0.6804 0.042 Uiso 1 1 calc GR . . . .
H22c H 1.2847 0.3912 0.7402 0.042 Uiso 1 1 calc GR . . . .
C23 C 1.1904(5) 0.5605(4) 0.7662(3) 0.0332(12) Uani 1 1 d . . . . .
H23a H 1.2768 0.5261 0.7970 0.050 Uiso 1 1 calc GR . . . .
H23b H 1.1333 0.5949 0.7990 0.050 Uiso 1 1 calc GR . . . .
H23c H 1.2071 0.6007 0.7157 0.050 Uiso 1 1 calc GR . . . .
C24 C 1.0630(9) 0.7355(4) 0.3110(4) 0.0518(18) Uani 1 1 d . . . . .
H24a H 1.1512 0.6908 0.3214 0.078 Uiso 1 1 calc GR . . . .
H24b H 1.0633 0.7822 0.2611 0.078 Uiso 1 1 calc GR . . . .
H24c H 0.9921 0.7076 0.3048 0.078 Uiso 1 1 calc GR . . . .
C25 C 0.7447(5) 0.7985(3) 0.7487(3) 0.0190(9) Uani 1 1 d . . . . .
H25a H 0.6480 0.8055 0.7590 0.025 Uiso 1 1 calc R . . . .
H25b H 0.7580 0.8584 0.7299 0.025 Uiso 1 1 calc R . . . .
C26 C 0.8321(5) 0.7466(3) 0.8284(3) 0.0199(9) Uani 1 1 d . . . . .
C27 C 0.9364(5) 0.7801(3) 0.8496(3) 0.0243(10) Uani 1 1 d . . . . .
H27 H 0.9470 0.8346 0.8167 0.032 Uiso 1 1 calc R . . . .
C28 C 1.0254(5) 0.7317(3) 0.9205(3) 0.0264(10) Uani 1 1 d . . . . .
C29 C 1.0122(5) 0.6485(3) 0.9680(3) 0.0271(10) Uani 1 1 d . . . . .
H29 H 1.0743 0.6142 1.0132 0.036 Uiso 1 1 calc R . . . .
C30 C 0.9061(5) 0.6178(3) 0.9471(3) 0.0235(9) Uani 1 1 d . . . . .
H30 H 0.8960 0.5630 0.9795 0.031 Uiso 1 1 calc R . . . .
C31 C 0.8132(5) 0.6670(3) 0.8784(3) 0.0202(9) Uani 1 1 d . . . . .
C32 C 0.5771(5) 0.6490(4) 0.9049(3) 0.0286(11) Uani 1 1 d . . . . .
C33 C 0.4704(6) 0.6148(4) 0.8691(3) 0.0363(12) Uani 1 1 d . . . . .
H33a H 0.4558 0.6423 0.8103 0.054 Uiso 1 1 calc GR . . . .
H33b H 0.3849 0.6304 0.8947 0.054 Uiso 1 1 calc GR . . . .
H33c H 0.5032 0.5503 0.8799 0.054 Uiso 1 1 calc GR . . . .
C34 C 0.6109(6) 0.5995(5) 0.9966(3) 0.0410(14) Uani 1 1 d . . . . .
H34a H 0.6608 0.5375 1.0026 0.061 Uiso 1 1 calc GR . . . .
H34b H 0.5267 0.6020 1.0243 0.061 Uiso 1 1 calc GR . . . .
H34c H 0.6665 0.6278 1.0207 0.061 Uiso 1 1 calc GR . . . .
C35 C 0.5171(6) 0.7505(4) 0.8942(4) 0.0396(13) Uani 1 1 d . . . . .
H35a H 0.5875 0.7747 0.9093 0.059 Uiso 1 1 calc GR . . . .
H35b H 0.4418 0.7601 0.9292 0.059 Uiso 1 1 calc GR . . . .
H35c H 0.4843 0.7805 0.8372 0.059 Uiso 1 1 calc GR . . . .
C36 C 1.1413(7) 0.8463(4) 0.9004(4) 0.0460(16) Uani 1 1 d . . . . .
H36a H 1.1707 0.8439 0.8462 0.069 Uiso 1 1 calc GR . . . .
H36b H 1.2071 0.8636 0.9288 0.069 Uiso 1 1 calc GR . . . .
H36c H 1.0526 0.8898 0.8951 0.069 Uiso 1 1 calc GR . . . .
O7 O 0.6902(3) 0.4243(2) 0.7732(2) 0.0232(7) Uani 1 1 d . . . . .
C37 C 0.7508(6) 0.3588(4) 0.8508(3) 0.0365(13) Uani 1 1 d . . . . .
H37a H 0.7286 0.3851 0.8967 0.048 Uiso 1 1 calc R . . . .
H37b H 0.8505 0.3390 0.8496 0.048 Uiso 1 1 calc R . . . .
C38 C 0.6907(6) 0.2799(4) 0.8606(4) 0.0337(12) Uani 1 1 d . . . . .
H38a H 0.7626 0.2250 0.8618 0.045 Uiso 0.43(4) 1 calc R . P A 1
H38b H 0.6428 0.2699 0.9113 0.045 Uiso 0.43(4) 1 calc R . P A 1
H38a' H 0.7510 0.2326 0.8402 0.045 Uiso 0.57(4) 1 calc R . P A 2
H38b' H 0.6752 0.2546 0.9182 0.045 Uiso 0.57(4) 1 calc R . P A 2
C39 C 0.592(3) 0.3073(17) 0.786(2) 0.043(5) Uani 0.43(4) 1 d . U P A 1
H39a H 0.6193 0.2640 0.7536 0.057 Uiso 0.43(4) 1 calc R . P A 1
H39b H 0.4998 0.3079 0.8031 0.057 Uiso 0.43(4) 1 calc R . P A 1
C40 C 0.592(3) 0.3923(16) 0.7375(16) 0.035(4) Uani 0.43(4) 1 d . U P A 1
H40a H 0.5004 0.4338 0.7339 0.046 Uiso 0.43(4) 1 calc R . P A 1
H40b H 0.6152 0.3898 0.6817 0.046 Uiso 0.43(4) 1 calc R . P A 1
C39' C 0.5565(19) 0.3219(13) 0.8083(14) 0.036(4) Uani 0.57(4) 1 d . U P A 2
H39a' H 0.5464 0.2853 0.7723 0.047 Uiso 0.57(4) 1 calc R . P A 2
H39b' H 0.4792 0.3267 0.8434 0.047 Uiso 0.57(4) 1 calc R . P A 2
C40' C 0.5603(16) 0.4106(12) 0.7595(15) 0.035(4) Uani 0.57(4) 1 d . U P A 2
H40a' H 0.5441 0.4165 0.7010 0.047 Uiso 0.57(4) 1 calc R . P A 2
H40b' H 0.4878 0.4564 0.7746 0.047 Uiso 0.57(4) 1 calc R . P A 2
O8 O -0.0833(8) 0.9632(5) 0.6827(5) 0.057(2) Uani 0.678(8) 1 d . U P B 1
C41 C -0.0982(11) 1.0125(7) 0.5939(7) 0.055(3) Uani 0.678(8) 1 d . U P B 1
H41a H -0.0940 0.9714 0.5601 0.073 Uiso 0.678(8) 1 calc R . P B 1
H41b H -0.0248 1.0415 0.5799 0.073 Uiso 0.678(8) 1 calc R . P B 1
C42 C -0.2334(15) 1.0808(9) 0.5793(8) 0.066(3) Uani 0.678(8) 1 d . U P B 1
H42a H -0.3036 1.0590 0.5589 0.087 Uiso 0.678(8) 1 calc R . P B 1
H42b H -0.2292 1.1367 0.5398 0.087 Uiso 0.678(8) 1 calc R . P B 1
C43 C -0.2635(13) 1.0944(8) 0.6687(8) 0.067(3) Uani 0.678(8) 1 d . U P B 1
H43a H -0.2785 1.1573 0.6675 0.089 Uiso 0.678(8) 1 calc R . P B 1
H43b H -0.3443 1.0755 0.6888 0.089 Uiso 0.678(8) 1 calc R . P B 1
C44 C -0.1388(16) 1.0369(10) 0.7213(9) 0.072(3) Uani 0.678(8) 1 d . U P B 1
H44a H -0.1616 1.0132 0.7778 0.096 Uiso 0.678(8) 1 calc R . P B 1
H44b H -0.0724 1.0707 0.7222 0.096 Uiso 0.678(8) 1 calc R . P B 1
O8' O -0.1160(13) 1.0330(11) 0.6676(13) 0.072(4) Uani 0.322(8) 1 d . U P B 2
C41' C -0.2132(19) 1.0558(15) 0.5971(9) 0.073(5) Uani 0.322(8) 1 d G U P B 2
H41a' H -0.1833 1.0139 0.5638 0.097 Uiso 0.322(8) 1 calc R . P B 2
H41b' H -0.2210 1.1166 0.5626 0.097 Uiso 0.322(8) 1 calc R . P B 2
C42' C -0.3522(15) 1.0495(14) 0.6325(12) 0.061(5) Uani 0.322(8) 1 d G U P B 2
H42a' H -0.3609 0.9885 0.6439 0.082 Uiso 0.322(8) 1 calc R . P B 2
H42b' H -0.4292 1.0910 0.5951 0.082 Uiso 0.322(8) 1 calc R . P B 2
C43' C -0.3429(18) 1.0769(16) 0.7131(12) 0.084(6) Uani 0.322(8) 1 d G U P B 2
H43a' H -0.3666 1.1421 0.7024 0.112 Uiso 0.322(8) 1 calc R . P B 2
H43b' H -0.4024 1.0531 0.7536 0.112 Uiso 0.322(8) 1 calc R . P B 2
C44' C -0.190(2) 1.0325(16) 0.7419(10) 0.084(5) Uani 0.322(8) 1 d G U P B 2
H44a' H -0.1574 1.0663 0.7739 0.112 Uiso 0.322(8) 1 calc R . P B 2
H44b' H -0.1761 0.9709 0.7763 0.112 Uiso 0.322(8) 1 calc R . P B 2


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
Dy1 O1 2.185(3) . ?
Dy1 O2 2.193(3) . ?
Dy1 O3 2.197(3) . ?
Dy1 N1 2.503(4) . ?
Dy1 N2 2.499(4) . ?
Dy1 N3 2.486(4) . ?
Dy1 N4 2.816(4) . ?
Dy1 O7 2.551(3) . ?
O1 N1 1.443(5) . ?
O2 N2 1.452(4) . ?
O3 N3 1.440(5) . ?
O4 C4 1.370(6) . ?
O4 C12 1.431(7) . ?
O5 C16 1.377(5) . ?
O5 C24 1.402(7) . ?
O6 C28 1.384(6) . ?
O6 C36 1.417(7) . ?
N1 C7 1.448(6) . ?
N1 C8 1.515(6) . ?
N2 C19 1.458(5) . ?
N2 C20 1.516(6) . ?
N3 C31 1.449(6) . ?
N3 C32 1.517(6) . ?
N4 C1 1.486(5) . ?
N4 C13 1.493(5) . ?
N4 C25 1.497(6) . ?
C1 C2 1.501(6) . ?
C2 C3 1.404(6) . ?
C2 C7 1.393(6) . ?
C3 C4 1.379(7) . ?
C4 C5 1.397(7) . ?
C5 C6 1.369(7) . ?
C6 C7 1.404(6) . ?
C8 C9 1.522(7) . ?
C8 C10 1.530(6) . ?
C8 C11 1.521(7) . ?
C13 C14 1.507(6) . ?
C14 C15 1.394(6) . ?
C14 C19 1.399(6) . ?
C15 C16 1.380(7) . ?
C16 C17 1.392(6) . ?
C17 C18 1.386(6) . ?
C18 C19 1.387(6) . ?
C20 C21 1.522(6) . ?
C20 C22 1.522(7) . ?
C20 C23 1.521(6) . ?
C25 C26 1.509(6) . ?
C26 C27 1.391(6) . ?
C26 C31 1.382(6) . ?
C27 C28 1.401(7) . ?
C28 C29 1.395(7) . ?
C29 C30 1.375(7) . ?
C30 C31 1.398(6) . ?
C32 C33 1.524(7) . ?
C32 C34 1.519(7) . ?
C32 C35 1.531(8) . ?
O7 C37 1.447(6) . ?
O7 C40 1.43(2) . ?
O7 C40' 1.415(15) . ?
C37 C38 1.513(7) . ?
C38 C39 1.50(3) . ?
C38 C39' 1.504(19) . ?
C39 C40 1.38(3) . ?
C39' C40' 1.44(2) . ?
O8 C41 1.470(13) . ?
O8 C44 1.472(18) . ?
C41 C42 1.471(17) . ?
C42 C43 1.585(19) . ?
C43 C44 1.469(18) . ?
O8' C41' 1.4433 . ?
O8' C44' 1.4432 . ?
C41' C42' 1.5351 . ?
C42' C43' 1.5389 . ?
C43' C44' 1.5348 . ?

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 Dy1 O2 115.55(12) . . ?
O1 Dy1 O3 115.01(12) . . ?
O1 Dy1 N1 35.03(11) . . ?
O1 Dy1 N2 141.27(12) . . ?
O1 Dy1 N3 106.12(13) . . ?
O1 Dy1 N4 104.13(11) . . ?
O1 Dy1 O7 74.11(11) . . ?
O2 Dy1 O3 110.59(12) . . ?
O2 Dy1 N1 107.57(12) . . ?
O2 Dy1 N2 35.29(11) . . ?
O2 Dy1 N3 136.51(12) . . ?
O2 Dy1 N4 105.48(11) . . ?
O2 Dy1 O7 76.77(11) . . ?
O3 Dy1 N1 140.52(12) . . ?
O3 Dy1 N2 102.19(12) . . ?
O3 Dy1 N3 35.14(12) . . ?
O3 Dy1 N4 104.77(11) . . ?
O3 Dy1 O7 74.83(11) . . ?
N1 Dy1 N4 73.87(11) . . ?
N1 Dy1 O7 104.91(11) . . ?
N2 Dy1 N1 114.86(12) . . ?
N2 Dy1 N4 74.92(11) . . ?
N2 Dy1 O7 107.44(11) . . ?
N3 Dy1 N1 113.70(13) . . ?
N3 Dy1 N2 110.59(12) . . ?
N3 Dy1 N4 74.46(11) . . ?
N3 Dy1 O7 104.41(12) . . ?
O7 Dy1 N4 177.65(10) . . ?
N1 O1 Dy1 84.6(2) . . ?
N2 O2 Dy1 83.9(2) . . ?
N3 O3 Dy1 83.5(2) . . ?
C4 O4 C12 116.2(4) . . ?
C16 O5 C24 116.6(4) . . ?
C28 O6 C36 116.2(4) . . ?
O1 N1 Dy1 60.36(18) . . ?
O1 N1 C7 107.4(3) . . ?
O1 N1 C8 108.6(3) . . ?
C7 N1 Dy1 115.2(3) . . ?
C7 N1 C8 114.7(3) . . ?
C8 N1 Dy1 129.8(3) . . ?
O2 N2 Dy1 60.78(18) . . ?
O2 N2 C19 107.4(3) . . ?
O2 N2 C20 108.6(3) . . ?
C19 N2 Dy1 114.7(3) . . ?
C19 N2 C20 114.2(3) . . ?
C20 N2 Dy1 130.8(3) . . ?
O3 N3 Dy1 61.39(19) . . ?
O3 N3 C31 108.0(3) . . ?
O3 N3 C32 108.3(3) . . ?
C31 N3 Dy1 115.3(3) . . ?
C31 N3 C32 114.5(4) . . ?
C32 N3 Dy1 129.7(3) . . ?
C1 N4 Dy1 111.5(2) . . ?
C1 N4 C13 107.2(3) . . ?
C1 N4 C25 107.4(3) . . ?
C13 N4 Dy1 111.5(2) . . ?
C13 N4 C25 107.7(3) . . ?
C25 N4 Dy1 111.3(2) . . ?
N4 C1 C2 113.5(4) . . ?
C3 C2 C1 119.2(4) . . ?
C7 C2 C1 121.0(4) . . ?
C7 C2 C3 119.7(4) . . ?
C4 C3 C2 120.6(4) . . ?
O4 C4 C3 125.1(4) . . ?
O4 C4 C5 115.5(4) . . ?
C3 C4 C5 119.4(4) . . ?
C6 C5 C4 120.3(5) . . ?
C5 C6 C7 121.0(4) . . ?
C2 C7 N1 118.6(4) . . ?
C2 C7 C6 118.7(4) . . ?
C6 C7 N1 122.6(4) . . ?
N1 C8 C9 106.7(4) . . ?
N1 C8 C10 111.9(4) . . ?
N1 C8 C11 109.2(3) . . ?
C9 C8 C10 109.7(4) . . ?
C11 C8 C9 108.8(4) . . ?
C11 C8 C10 110.4(4) . . ?
N4 C13 C14 113.4(3) . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 C19 118.9(4) . . ?
C19 C14 C13 121.6(4) . . ?
C16 C15 C14 121.4(4) . . ?
O5 C16 C15 116.6(4) . . ?
O5 C16 C17 123.5(4) . . ?
C15 C16 C17 119.9(4) . . ?
C18 C17 C16 118.8(4) . . ?
C17 C18 C19 121.9(4) . . ?
C14 C19 N2 119.3(4) . . ?
C18 C19 N2 121.5(4) . . ?
C18 C19 C14 119.1(4) . . ?
N2 C20 C21 107.4(4) . . ?
N2 C20 C22 112.2(4) . . ?
N2 C20 C23 108.3(4) . . ?
C21 C20 C22 109.1(4) . . ?
C23 C20 C21 108.9(4) . . ?
C23 C20 C22 110.8(4) . . ?
N4 C25 C26 111.8(3) . . ?
C27 C26 C25 117.8(4) . . ?
C31 C26 C25 122.0(4) . . ?
C31 C26 C27 120.2(4) . . ?
C26 C27 C28 120.0(4) . . ?
O6 C28 C27 124.0(4) . . ?
O6 C28 C29 116.2(4) . . ?
C29 C28 C27 119.8(4) . . ?
C30 C29 C28 119.1(4) . . ?
C29 C30 C31 121.7(4) . . ?
C26 C31 N3 119.0(4) . . ?
C26 C31 C30 119.0(4) . . ?
C30 C31 N3 121.8(4) . . ?
N3 C32 C33 107.4(4) . . ?
N3 C32 C34 112.0(4) . . ?
N3 C32 C35 109.1(4) . . ?
C33 C32 C35 108.5(5) . . ?
C34 C32 C33 110.0(4) . . ?
C34 C32 C35 109.7(5) . . ?
C37 O7 Dy1 120.9(3) . . ?
C40 O7 Dy1 129.4(9) . . ?
C40 O7 C37 109.1(10) . . ?
C40' O7 Dy1 123.9(7) . . ?
C40' O7 C37 106.0(8) . . ?
O7 C37 C38 106.8(4) . . ?
C39 C38 C37 104.4(10) . . ?
C39' C38 C37 103.0(8) . . ?
C40 C39 C38 109.7(17) . . ?
C39 C40 O7 109.9(16) . . ?
C40' C39' C38 106.8(12) . . ?
O7 C40' C39' 110.3(11) . . ?
C41 O8 C44 101.9(8) . . ?
O8 C41 C42 106.7(10) . . ?
C41 C42 C43 102.9(10) . . ?
C44 C43 C42 104.6(11) . . ?
C43 C44 O8 104.7(11) . . ?
C44' O8' C41' 109.5 . . ?
O8' C41' C42' 106.4 . . ?
C41' C42' C43' 101.5 . . ?
C44' C43' C42' 101.5 . . ?
O8' C44' C43' 106.4 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 0.000 0.000 436 117 ' '
_platon_squeeze_void_probe_radius 1.20
