# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_L
_database_code_depnum_ccdc_archive 'CCDC 2098442'
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2022-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H8 N, C14 H8 N3 O10'
_chemical_formula_sum            'C16 H16 N4 O10'
_chemical_formula_weight         424.33

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   11.6739(9)
_cell_length_b                   16.4155(12)
_cell_length_c                   9.8625(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.505(2)
_cell_angle_gamma                90
_cell_volume                     1792.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3127
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      24.98

_exptl_crystal_description       column
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.133
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12752
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.090
_diffrn_reflns_theta_max         25.429
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3254
_reflns_number_gt                2045
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+0.8640P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3254
_refine_ls_number_parameters     282
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5805(3) 0.59856(17) 0.6662(3) 0.0261(7) Uani 1 1 d . . . . .
H1A H 0.5277 0.6300 0.5845 0.031 Uiso 1 1 calc R U . . .
H1B H 0.6352 0.6370 0.7338 0.031 Uiso 1 1 calc R U . . .
C2 C 0.7240(3) 0.56831(16) 0.5476(3) 0.0227(6) Uani 1 1 d . . . . .
C3 C 0.7386(3) 0.65017(16) 0.5273(3) 0.0241(7) Uani 1 1 d . . . . .
H3 H 0.6952 0.6879 0.5655 0.029 Uiso 1 1 calc R U . . .
C4 C 0.8146(2) 0.68108(16) 0.4526(3) 0.0206(6) Uani 1 1 d . . . . .
C5 C 0.8769(2) 0.62157(15) 0.3971(3) 0.0197(6) Uani 1 1 d . . . . .
C6 C 0.8619(2) 0.53907(15) 0.4171(3) 0.0199(6) Uani 1 1 d . . . . .
H6 H 0.9036 0.5006 0.3781 0.024 Uiso 1 1 calc R U . . .
C7 C 0.7887(3) 0.51153(15) 0.4916(3) 0.0214(7) Uani 1 1 d . . . . .
C8 C 0.4291(3) 0.59077(16) 0.8052(3) 0.0220(6) Uani 1 1 d . . . . .
C9 C 0.3606(2) 0.54810(16) 0.8718(3) 0.0225(6) Uani 1 1 d . . . . .
H9 H 0.3097 0.5764 0.9142 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3660(2) 0.46344(16) 0.8768(3) 0.0204(6) Uani 1 1 d . . . . .
C11 C 0.4414(2) 0.42359(16) 0.8134(3) 0.0222(7) Uani 1 1 d . . . . .
H11 H 0.4462 0.3658 0.8163 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5092(2) 0.46715(16) 0.7466(3) 0.0224(6) Uani 1 1 d . . . . .
H12 H 0.5599 0.4386 0.7041 0.027 Uiso 1 1 calc R U . . .
C13 C 0.5051(3) 0.55245(16) 0.7399(3) 0.0211(6) Uani 1 1 d . . . . .
C14 C 0.2907(3) 0.41848(16) 0.9504(3) 0.0216(6) Uani 1 1 d . . . . .
C15 C 0.0105(3) 0.90642(19) 0.3649(3) 0.0458(9) Uani 1 1 d . . . . .
H15A H 0.0633 0.9541 0.3920 0.069 Uiso 1 1 calc R U . . .
H15B H -0.0738 0.9243 0.3269 0.069 Uiso 1 1 calc R U . . .
H15C H 0.0318 0.8752 0.2917 0.069 Uiso 1 1 calc R U . . .
C16 C 0.1505(3) 0.8248(2) 0.5594(4) 0.0467(9) Uani 1 1 d . . . . .
H16A H 0.1754 0.7916 0.4910 0.070 Uiso 1 1 calc R U . . .
H16B H 0.1528 0.7916 0.6428 0.070 Uiso 1 1 calc R U . . .
H16C H 0.2057 0.8711 0.5899 0.070 Uiso 1 1 calc R U . . .
N1 N 0.9526(2) 0.64278(14) 0.3129(2) 0.0237(6) Uani 1 1 d . . . . .
N2 N 0.7782(2) 0.42307(14) 0.5025(3) 0.0284(6) Uani 1 1 d . . . . .
N3 N 0.4195(2) 0.68072(15) 0.8080(3) 0.0347(6) Uani 1 1 d . . . . .
N4 N 0.0256(3) 0.85520(15) 0.4904(3) 0.0349(7) Uani 1 1 d D . . . .
H4A H 0.001(3) 0.8841(17) 0.557(3) 0.042 Uiso 1 1 d D U . . .
H4B H -0.029(3) 0.8122(16) 0.462(3) 0.042 Uiso 1 1 d D U . . .
O1 O 0.64943(18) 0.53965(11) 0.61676(19) 0.0283(5) Uani 1 1 d . . . . .
O2 O 0.82334(18) 0.75897(10) 0.4368(2) 0.0275(5) Uani 1 1 d . . . . .
O3 O 0.9729(2) 0.71472(12) 0.2931(2) 0.0366(6) Uani 1 1 d . . . . .
O4 O 0.99615(18) 0.58674(11) 0.2594(2) 0.0306(5) Uani 1 1 d . . . . .
O5 O 0.8296(2) 0.37999(11) 0.4371(2) 0.0350(5) Uani 1 1 d . . . . .
O6 O 0.7184(2) 0.39525(12) 0.5733(3) 0.0500(7) Uani 1 1 d . . . . .
O7 O 0.4696(2) 0.72131(12) 0.7407(3) 0.0511(7) Uani 1 1 d . . . . .
O8 O 0.3624(3) 0.71027(14) 0.8789(3) 0.0801(10) Uani 1 1 d . . . . .
O9 O 0.22174(18) 0.45270(12) 1.0020(2) 0.0335(5) Uani 1 1 d . . . . .
O10 O 0.3076(2) 0.33979(12) 0.9534(2) 0.0344(5) Uani 1 1 d D . . . .
H10A H 0.262(2) 0.3149(18) 0.989(3) 0.041 Uiso 1 1 d D U . . .


_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
C1 O1 1.439(3) . ?
C1 C13 1.510(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.350(3) . ?
C2 C3 1.377(4) . ?
C2 C7 1.417(4) . ?
C3 C4 1.416(4) . ?
C3 H3 0.9500 . ?
C4 O2 1.296(3) . ?
C4 C5 1.427(4) . ?
C5 C6 1.388(4) . ?
C5 N1 1.434(3) . ?
C6 C7 1.368(4) . ?
C6 H6 0.9500 . ?
C7 N2 1.464(3) . ?
C8 C9 1.376(4) . ?
C8 C13 1.401(4) . ?
C8 N3 1.482(4) . ?
C9 C10 1.391(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(4) . ?
C10 C14 1.499(4) . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(4) . ?
C12 H12 0.9500 . ?
C14 O9 1.218(3) . ?
C14 O10 1.306(3) . ?
C15 N4 1.459(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N4 1.486(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N1 O3 1.232(3) . ?
N1 O4 1.246(3) . ?
N2 O6 1.223(3) . ?
N2 O5 1.234(3) . ?
N3 O8 1.211(3) . ?
N3 O7 1.213(3) . ?
N4 H4A 0.93(2) . ?
N4 H4B 0.94(2) . ?
O10 H10A 0.832(18) . ?

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 C1 C13 107.5(2) . . ?
O1 C1 H1A 110.2 . . ?
C13 C1 H1A 110.2 . . ?
O1 C1 H1B 110.2 . . ?
C13 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
O1 C2 C3 122.8(3) . . ?
O1 C2 C7 118.5(2) . . ?
C3 C2 C7 118.7(3) . . ?
C2 C3 C4 123.5(3) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
O2 C4 C3 120.2(2) . . ?
O2 C4 C5 124.1(3) . . ?
C3 C4 C5 115.8(2) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 N1 116.6(2) . . ?
C4 C5 N1 122.6(2) . . ?
C7 C6 C5 121.9(3) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C2 119.5(2) . . ?
C6 C7 N2 116.6(2) . . ?
C2 C7 N2 123.8(3) . . ?
C9 C8 C13 122.7(3) . . ?
C9 C8 N3 116.1(3) . . ?
C13 C8 N3 121.2(2) . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 118.7(3) . . ?
C9 C10 C14 118.8(3) . . ?
C11 C10 C14 122.5(2) . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 121.7(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C8 C13 C12 116.3(3) . . ?
C8 C13 C1 123.2(2) . . ?
C12 C13 C1 120.5(3) . . ?
O9 C14 O10 124.1(3) . . ?
O9 C14 C10 122.8(2) . . ?
O10 C14 C10 113.0(3) . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 N1 O4 121.0(2) . . ?
O3 N1 C5 120.6(2) . . ?
O4 N1 C5 118.4(2) . . ?
O6 N2 O5 123.1(2) . . ?
O6 N2 C7 119.2(3) . . ?
O5 N2 C7 117.7(2) . . ?
O8 N3 O7 123.1(3) . . ?
O8 N3 C8 117.9(2) . . ?
O7 N3 C8 119.0(3) . . ?
C15 N4 C16 114.8(3) . . ?
C15 N4 H4A 109.0(18) . . ?
C16 N4 H4A 109.0(19) . . ?
C15 N4 H4B 107.2(19) . . ?
C16 N4 H4B 111.3(19) . . ?
H4A N4 H4B 105(3) . . ?
C2 O1 C1 117.2(2) . . ?
C14 O10 H10A 113(2) . . ?

_refine_diff_density_max         0.274
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_Cd
_database_code_depnum_ccdc_archive 'CCDC 2098443'
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2022-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H14 Cd N4 O11'
_chemical_formula_sum            'C17 H14 Cd N4 O11'
_chemical_formula_weight         562.72

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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

_cell_length_a                   29.0184(13)
_cell_length_b                   9.5952(5)
_cell_length_c                   16.2450(8)
_cell_angle_alpha                90
_cell_angle_beta                 120.2930(10)
_cell_angle_gamma                90
_cell_volume                     3905.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6247
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      25.31

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.192
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11406
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.904
_diffrn_reflns_theta_max         25.381
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3574
_reflns_number_gt                2643
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+2.2406P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3574
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.72313(15) 0.1620(4) 0.3801(3) 0.0234(10) Uani 1 1 d . . . . .
H1A H 0.6993 0.2367 0.3789 0.028 Uiso 1 1 calc R U . . .
H1B H 0.7045 0.1112 0.3187 0.028 Uiso 1 1 calc R U . . .
C2 C 0.69478(14) -0.0051(4) 0.4513(3) 0.0214(9) Uani 1 1 d . . . . .
C3 C 0.64234(14) 0.0194(4) 0.3831(3) 0.0211(9) Uani 1 1 d . . . . .
H3 H 0.6347 0.0900 0.3370 0.025 Uiso 1 1 calc R U . . .
C4 C 0.59957(14) -0.0562(4) 0.3789(3) 0.0195(9) Uani 1 1 d . . . . .
C5 C 0.61292(15) -0.1643(4) 0.4461(3) 0.0191(9) Uani 1 1 d . . . . .
C6 C 0.66545(16) -0.1922(4) 0.5133(3) 0.0238(10) Uani 1 1 d . . . . .
H6 H 0.6735 -0.2675 0.5564 0.029 Uiso 1 1 calc R U . . .
C7 C 0.70594(14) -0.1132(4) 0.5186(3) 0.0216(9) Uani 1 1 d . . . . .
C8 C 0.77483(15) 0.3264(4) 0.3345(3) 0.0222(9) Uani 1 1 d . . . . .
C9 C 0.82182(15) 0.3819(4) 0.3464(3) 0.0232(10) Uani 1 1 d . . . . .
H9 H 0.8206 0.4507 0.3034 0.028 Uiso 1 1 calc R U . . .
C10 C 0.87019(15) 0.3382(4) 0.4200(3) 0.0200(9) Uani 1 1 d . . . . .
C11 C 0.87066(15) 0.2373(4) 0.4817(3) 0.0221(9) Uani 1 1 d . . . . .
H11 H 0.9037 0.2074 0.5340 0.027 Uiso 1 1 calc R U . . .
C12 C 0.82343(15) 0.1797(4) 0.4681(3) 0.0229(10) Uani 1 1 d . . . . .
H12 H 0.8247 0.1088 0.5101 0.027 Uiso 1 1 calc R U . . .
C13 C 0.77424(15) 0.2242(4) 0.3939(3) 0.0205(9) Uani 1 1 d . . . . .
C14 C 0.92109(15) 0.3963(4) 0.4315(3) 0.0222(9) Uani 1 1 d . . . . .
C15 C 0.44650(19) 0.3326(5) 0.3350(4) 0.0406(12) Uani 1 1 d . . . . .
H15 H 0.4495 0.3105 0.3945 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4185(2) 0.5615(5) 0.3523(4) 0.0541(15) Uani 1 1 d . . . . .
H16A H 0.4230 0.5202 0.4111 0.081 Uiso 1 1 calc R U . . .
H16B H 0.3812 0.5898 0.3114 0.081 Uiso 1 1 calc R U . . .
H16C H 0.4417 0.6432 0.3679 0.081 Uiso 1 1 calc R U . . .
C17 C 0.42900(19) 0.5037(5) 0.2155(4) 0.0487(13) Uani 1 1 d . . . . .
H17A H 0.4427 0.4300 0.1919 0.073 Uiso 1 1 calc R U . . .
H17B H 0.4502 0.5886 0.2269 0.073 Uiso 1 1 calc R U . . .
H17C H 0.3916 0.5228 0.1680 0.073 Uiso 1 1 calc R U . . .
Cd1 Cd 0.48582(2) 0.02297(3) 0.34727(2) 0.01977(10) Uani 1 1 d . . . . .
N1 N 0.76004(14) -0.1450(4) 0.5942(3) 0.0319(9) Uani 1 1 d . . . . .
N2 N 0.57279(13) -0.2535(4) 0.4453(2) 0.0272(8) Uani 1 1 d . . . . .
N3 N 0.72503(14) 0.3794(4) 0.2543(3) 0.0349(10) Uani 1 1 d . . . . .
N4 N 0.43256(15) 0.4596(4) 0.3026(3) 0.0346(9) Uani 1 1 d . . . . .
O1 O 0.73607(10) 0.0681(3) 0.45758(19) 0.0248(7) Uani 1 1 d . . . . .
O2 O 0.55098(9) -0.0237(3) 0.31440(18) 0.0240(6) Uani 1 1 d . . . . .
O3 O 0.52609(11) -0.2132(3) 0.4078(2) 0.0358(8) Uani 1 1 d . . . . .
O4 O 0.58617(12) -0.3699(3) 0.4807(2) 0.0421(9) Uani 1 1 d . . . . .
O5 O 0.76769(11) -0.2597(3) 0.6334(2) 0.0416(9) Uani 1 1 d . . . . .
O6 O 0.79526(12) -0.0572(4) 0.6157(2) 0.0508(10) Uani 1 1 d . . . . .
O7 O 0.68459(11) 0.3087(3) 0.2228(2) 0.0412(8) Uani 1 1 d . . . . .
O8 O 0.72618(12) 0.4936(4) 0.2217(3) 0.0570(10) Uani 1 1 d . . . . .
O9 O 0.91730(10) 0.4553(3) 0.3586(2) 0.0334(8) Uani 1 1 d . . . . .
O10 O 0.96299(10) 0.3801(3) 0.5092(2) 0.0311(7) Uani 1 1 d . . . . .
O11 O 0.45605(13) 0.2392(3) 0.2930(2) 0.0384(8) 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
C1 O1 1.435(4) . ?
C1 C13 1.507(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.347(4) . ?
C2 C3 1.377(5) . ?
C2 C7 1.421(5) . ?
C3 C4 1.409(5) . ?
C3 H3 0.9500 . ?
C4 O2 1.301(4) . ?
C4 C5 1.411(5) . ?
C5 C6 1.381(5) . ?
C5 N2 1.440(5) . ?
C6 C7 1.364(5) . ?
C6 H6 0.9500 . ?
C7 N1 1.457(5) . ?
C8 C9 1.383(5) . ?
C8 C13 1.383(5) . ?
C8 N3 1.464(5) . ?
C9 C10 1.372(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(5) . ?
C10 C14 1.500(5) . ?
C11 C12 1.388(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C14 O10 1.244(4) . ?
C14 O9 1.268(5) . ?
C15 O11 1.239(5) . ?
C15 N4 1.309(6) . ?
C15 H15 0.9500 . ?
C16 N4 1.451(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N4 1.430(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Cd1 O9 2.185(3) 3_445 ?
Cd1 O10 2.239(3) 7_656 ?
Cd1 O11 2.249(3) . ?
Cd1 O2 2.254(2) . ?
Cd1 O2 2.326(3) 2_655 ?
Cd1 O3 2.512(3) . ?
N1 O6 1.231(4) . ?
N1 O5 1.234(4) . ?
N2 O4 1.226(4) . ?
N2 O3 1.235(4) . ?
N3 O8 1.225(4) . ?
N3 O7 1.222(4) . ?
O2 Cd1 2.326(3) 2_655 ?
O9 Cd1 2.185(3) 3 ?
O10 Cd1 2.239(3) 7_656 ?

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 C1 C13 108.4(3) . . ?
O1 C1 H1A 110.0 . . ?
C13 C1 H1A 110.0 . . ?
O1 C1 H1B 110.0 . . ?
C13 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
O1 C2 C3 123.5(4) . . ?
O1 C2 C7 118.2(3) . . ?
C3 C2 C7 118.3(3) . . ?
C2 C3 C4 122.7(4) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
O2 C4 C3 119.1(3) . . ?
O2 C4 C5 124.2(3) . . ?
C3 C4 C5 116.7(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 N2 117.2(4) . . ?
C4 C5 N2 121.6(3) . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 120.2(4) . . ?
C6 C7 N1 117.7(4) . . ?
C2 C7 N1 122.2(3) . . ?
C9 C8 C13 122.2(4) . . ?
C9 C8 N3 116.9(4) . . ?
C13 C8 N3 120.9(3) . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 118.4(3) . . ?
C9 C10 C14 120.4(4) . . ?
C11 C10 C14 121.3(4) . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 121.0(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 117.0(3) . . ?
C8 C13 C1 122.3(3) . . ?
C12 C13 C1 120.7(3) . . ?
O10 C14 O9 125.7(4) . . ?
O10 C14 C10 118.5(4) . . ?
O9 C14 C10 115.7(4) . . ?
O11 C15 N4 124.2(4) . . ?
O11 C15 H15 117.9 . . ?
N4 C15 H15 117.9 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O9 Cd1 O10 100.95(10) 3_445 7_656 ?
O9 Cd1 O11 96.94(11) 3_445 . ?
O10 Cd1 O11 86.95(11) 7_656 . ?
O9 Cd1 O2 150.26(10) 3_445 . ?
O10 Cd1 O2 97.70(9) 7_656 . ?
O11 Cd1 O2 107.03(10) . . ?
O9 Cd1 O2 96.81(10) 3_445 2_655 ?
O10 Cd1 O2 160.28(10) 7_656 2_655 ?
O11 Cd1 O2 82.45(10) . 2_655 ?
O2 Cd1 O2 69.89(10) . 2_655 ?
O9 Cd1 O3 87.87(10) 3_445 . ?
O10 Cd1 O3 91.95(10) 7_656 . ?
O11 Cd1 O3 175.19(10) . . ?
O2 Cd1 O3 68.46(9) . . ?
O2 Cd1 O3 97.23(10) 2_655 . ?
O6 N1 O5 123.8(4) . . ?
O6 N1 C7 118.9(4) . . ?
O5 N1 C7 117.3(4) . . ?
O4 N2 O3 121.7(3) . . ?
O4 N2 C5 118.3(3) . . ?
O3 N2 C5 120.0(4) . . ?
O8 N3 O7 123.0(4) . . ?
O8 N3 C8 117.7(3) . . ?
O7 N3 C8 119.2(4) . . ?
C15 N4 C17 121.8(4) . . ?
C15 N4 C16 121.4(4) . . ?
C17 N4 C16 116.8(4) . . ?
C2 O1 C1 115.5(3) . . ?
C4 O2 Cd1 123.7(2) . . ?
C4 O2 Cd1 130.5(2) . 2_655 ?
Cd1 O2 Cd1 105.49(10) . 2_655 ?
N2 O3 Cd1 130.8(2) . . ?
C14 O9 Cd1 123.9(2) . 3 ?
C14 O10 Cd1 143.1(3) . 7_656 ?
C15 O11 Cd1 126.9(3) . . ?

_refine_diff_density_max         0.556
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.106



####################################################################### 
# 
# 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_Cu_sq
_database_code_depnum_ccdc_archive 'CCDC 2098444'
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2022-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H16 Cu N4 O12 [+ solvent]'
_chemical_formula_sum            'C17 H16 Cu N4 O12'
_chemical_formula_weight         531.88

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'
Cu Cu 0.3201 1.2651 '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'

_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.
;

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

_cell_length_a                   8.0763(4)
_cell_length_b                   13.5075(7)
_cell_length_c                   14.4614(7)
_cell_angle_alpha                102.125(2)
_cell_angle_beta                 98.222(2)
_cell_angle_gamma                105.058(2)
_cell_volume                     1456.47(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4785
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      25.19

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             542
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.804
_shelx_estimated_absorpt_T_min   0.777
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6750
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23738
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.767
_diffrn_reflns_theta_max         25.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5328
_reflns_number_gt                4108
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+9.3089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5328
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0790
_refine_ls_wR_factor_ref         0.1936
_refine_ls_wR_factor_gt          0.1826
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.0657(7) 0.3738(4) 0.0439(4) 0.0266(12) Uani 1 1 d . . . . .
H1A H -0.0125 0.3976 0.0846 0.032 Uiso 1 1 calc R U . . .
H1B H 0.1059 0.3191 0.0686 0.032 Uiso 1 1 calc R U . . .
C2 C 0.3940(7) 0.5321(4) 0.3106(4) 0.0208(11) Uani 1 1 d . . . . .
C3 C 0.2909(7) 0.4801(4) 0.2178(4) 0.0220(11) Uani 1 1 d . . . . .
H3 H 0.1951 0.4191 0.2115 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3188(7) 0.5109(4) 0.1360(4) 0.0236(12) Uani 1 1 d . . . . .
C5 C 0.4651(7) 0.5987(4) 0.1433(4) 0.0235(12) Uani 1 1 d . . . . .
C6 C 0.5742(7) 0.6507(4) 0.2326(4) 0.0250(12) Uani 1 1 d . . . . .
H6 H 0.6747 0.7084 0.2375 0.030 Uiso 1 1 calc R U . . .
C7 C 0.5398(7) 0.6204(4) 0.3148(4) 0.0233(12) Uani 1 1 d . . . . .
C8 C -0.1807(7) 0.2401(5) -0.0873(4) 0.0255(12) Uani 1 1 d . . . . .
C9 C -0.2702(7) 0.1966(4) -0.1829(4) 0.0238(12) Uani 1 1 d . . . . .
H9 H -0.3707 0.1360 -0.1996 0.029 Uiso 1 1 calc R U . . .
C10 C -0.2105(7) 0.2428(4) -0.2533(4) 0.0223(11) Uani 1 1 d . . . . .
C11 C -0.0604(7) 0.3300(4) -0.2274(4) 0.0247(12) Uani 1 1 d . . . . .
H11 H -0.0186 0.3615 -0.2758 0.030 Uiso 1 1 calc R U . . .
C12 C 0.0291(7) 0.3716(4) -0.1317(4) 0.0269(12) Uani 1 1 d . . . . .
H12 H 0.1325 0.4302 -0.1157 0.032 Uiso 1 1 calc R U . . .
C13 C -0.0305(7) 0.3288(4) -0.0592(4) 0.0249(12) Uani 1 1 d . . . . .
C14 C -0.3009(7) 0.1958(4) -0.3578(4) 0.0238(12) Uani 1 1 d . . . . .
C15A C 0.2410(7) 0.5958(4) 0.5562(4) 0.0252(12) Uani 1 1 d . . . . .
H15A H 0.2415 0.6160 0.4971 0.030 Uiso 1 1 calc R U . . .
C16A C 0.0374(9) 0.6936(6) 0.5870(5) 0.0453(17) Uani 1 1 d . . . . .
H16A H 0.0495 0.7052 0.5233 0.068 Uiso 1 1 calc R U . . .
H16B H 0.0754 0.7621 0.6355 0.068 Uiso 1 1 calc R U . . .
H16C H -0.0855 0.6574 0.5852 0.068 Uiso 1 1 calc R U . . .
C17A C 0.1411(13) 0.6023(9) 0.7049(6) 0.079(3) Uani 1 1 d . . . . .
H17A H 0.2265 0.5643 0.7175 0.119 Uiso 1 1 calc R U . . .
H17B H 0.0233 0.5574 0.7031 0.119 Uiso 1 1 calc R U . . .
H17C H 0.1699 0.6679 0.7564 0.119 Uiso 1 1 calc R U . . .
Cu1 Cu 0.5000 0.5000 0.5000 0.0196(2) Uani 1 2 d S . P . .
Cu2 Cu -0.4727(5) -0.0050(5) -0.4996(4) 0.0257(7) Uani 0.5 1 d . . P . .
N1 N 0.5077(7) 0.6411(4) 0.0627(3) 0.0312(11) Uani 1 1 d . . . . .
N2 N 0.6604(6) 0.6839(4) 0.4051(3) 0.0280(11) Uani 1 1 d . . . . .
N3 N -0.2533(7) 0.1884(4) -0.0161(4) 0.0389(13) Uani 1 1 d . . . . .
N4A N 0.1464(6) 0.6280(4) 0.6124(3) 0.0319(12) Uani 1 1 d . . . . .
O1 O 0.2132(5) 0.4619(3) 0.0476(3) 0.0298(9) Uani 1 1 d . . . . .
O2 O 0.3500(5) 0.4948(3) 0.3820(3) 0.0274(9) Uani 1 1 d . . . . .
O3 O 0.4150(6) 0.5995(4) -0.0176(3) 0.0528(14) Uani 1 1 d . . . . .
O4 O 0.6410(7) 0.7159(4) 0.0769(3) 0.0513(13) Uani 1 1 d . . . . .
O5 O 0.7975(6) 0.7469(4) 0.4018(3) 0.0466(12) Uani 1 1 d . . . . .
O6 O 0.6191(5) 0.6748(3) 0.4832(3) 0.0310(9) Uani 1 1 d . . . . .
O7 O -0.1806(9) 0.2195(5) 0.0669(3) 0.095(3) Uani 1 1 d . . . . .
O8 O -0.3890(8) 0.1167(5) -0.0432(4) 0.081(2) Uani 1 1 d . . . . .
O9 O -0.4069(6) 0.1038(3) -0.3762(3) 0.0413(11) Uani 1 1 d . . . . .
O10 O -0.2658(6) 0.2472(3) -0.4164(3) 0.0426(12) Uani 1 1 d . . . . .
O11A O 0.3336(5) 0.5380(3) 0.5764(3) 0.0317(9) Uani 1 1 d . . . . .
O12A O -0.4498(12) 0.1046(7) -0.5751(7) 0.035(2) Uiso 0.5 1 d . . P . .
H12A H -0.4185 0.0834 -0.6274 0.042 Uiso 0.5 1 d R U P . .
H12B H -0.3735 0.1625 -0.5424 0.042 Uiso 0.5 1 d R U P . .
O12B O -0.4836(12) -0.1125(7) -0.4399(6) 0.030(2) Uiso 0.5 1 d . . P . .
H12C H -0.5696 -0.1656 -0.4692 0.036 Uiso 0.5 1 d R U P . .
H12D H -0.4918 -0.0922 -0.3818 0.036 Uiso 0.5 1 d R U P . .


_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
C1 O1 1.435(7) . ?
C1 C13 1.497(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O2 1.294(6) . ?
C2 C3 1.404(7) . ?
C2 C7 1.425(8) . ?
C3 C4 1.363(7) . ?
C3 H3 0.9500 . ?
C4 O1 1.356(6) . ?
C4 C5 1.413(8) . ?
C5 C6 1.383(7) . ?
C5 N1 1.447(7) . ?
C6 C7 1.378(8) . ?
C6 H6 0.9500 . ?
C7 N2 1.457(7) . ?
C8 C9 1.389(7) . ?
C8 C13 1.404(8) . ?
C8 N3 1.469(7) . ?
C9 C10 1.382(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(8) . ?
C10 C14 1.504(7) . ?
C11 C12 1.389(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(8) . ?
C12 H12 0.9500 . ?
C14 O10 1.222(7) . ?
C14 O9 1.262(7) . ?
C15A O11A 1.261(7) . ?
C15A N4A 1.279(7) . ?
C15A H15A 0.9500 . ?
C16A N4A 1.464(8) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A N4A 1.454(8) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
Cu1 O2 1.924(3) . ?
Cu1 O2 1.924(3) 2_666 ?
Cu1 O11A 1.958(4) 2_666 ?
Cu1 O11A 1.958(4) . ?
Cu1 O6 2.385(4) 2_666 ?
Cu1 O6 2.385(4) . ?
Cu2 Cu2 0.492(5) 2_454 ?
Cu2 O12B 1.829(10) . ?
Cu2 O12A 1.932(11) 2_454 ?
Cu2 O9 1.943(7) 2_454 ?
Cu2 O9 1.961(7) . ?
Cu2 O12A 2.003(11) . ?
Cu2 O12B 2.048(10) 2_454 ?
N1 O3 1.219(6) . ?
N1 O4 1.227(6) . ?
N2 O5 1.223(6) . ?
N2 O6 1.243(6) . ?
N3 O7 1.191(7) . ?
N3 O8 1.207(7) . ?
O9 Cu2 1.943(7) 2_454 ?
O12A O12B 0.634(10) 2_454 ?
O12A Cu2 1.932(11) 2_454 ?
O12A H12A 0.8475 . ?
O12A H12B 0.8520 . ?
O12B O12A 0.634(10) 2_454 ?
O12B Cu2 2.048(10) 2_454 ?
O12B H12C 0.8402 . ?
O12B H12D 0.8452 . ?

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 C1 C13 107.9(4) . . ?
O1 C1 H1A 110.1 . . ?
C13 C1 H1A 110.1 . . ?
O1 C1 H1B 110.1 . . ?
C13 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
O2 C2 C3 117.7(5) . . ?
O2 C2 C7 127.2(5) . . ?
C3 C2 C7 115.1(5) . . ?
C4 C3 C2 124.5(5) . . ?
C4 C3 H3 117.7 . . ?
C2 C3 H3 117.7 . . ?
O1 C4 C3 123.5(5) . . ?
O1 C4 C5 118.0(5) . . ?
C3 C4 C5 118.5(5) . . ?
C6 C5 C4 119.2(5) . . ?
C6 C5 N1 116.5(5) . . ?
C4 C5 N1 124.2(5) . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 121.4(5) . . ?
C6 C7 N2 116.0(5) . . ?
C2 C7 N2 122.6(5) . . ?
C9 C8 C13 122.7(5) . . ?
C9 C8 N3 116.0(5) . . ?
C13 C8 N3 121.3(5) . . ?
C10 C9 C8 118.9(5) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 119.5(5) . . ?
C9 C10 C14 120.3(5) . . ?
C11 C10 C14 120.1(5) . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C8 117.1(5) . . ?
C12 C13 C1 120.9(5) . . ?
C8 C13 C1 122.0(5) . . ?
O10 C14 O9 126.2(5) . . ?
O10 C14 C10 119.0(5) . . ?
O9 C14 C10 114.8(5) . . ?
O11A C15A N4A 122.3(5) . . ?
O11A C15A H15A 118.9 . . ?
N4A C15A H15A 118.9 . . ?
N4A C16A H16A 109.5 . . ?
N4A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
N4A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N4A C17A H17A 109.5 . . ?
N4A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
N4A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
O2 Cu1 O2 180.0 . 2_666 ?
O2 Cu1 O11A 88.58(16) . 2_666 ?
O2 Cu1 O11A 91.42(16) 2_666 2_666 ?
O2 Cu1 O11A 91.42(16) . . ?
O2 Cu1 O11A 88.58(16) 2_666 . ?
O11A Cu1 O11A 180.0 2_666 . ?
O2 Cu1 O6 101.07(15) . 2_666 ?
O2 Cu1 O6 78.93(15) 2_666 2_666 ?
O11A Cu1 O6 94.60(15) 2_666 2_666 ?
O11A Cu1 O6 85.40(15) . 2_666 ?
O2 Cu1 O6 78.93(15) . . ?
O2 Cu1 O6 101.07(15) 2_666 . ?
O11A Cu1 O6 85.40(15) 2_666 . ?
O11A Cu1 O6 94.60(15) . . ?
O6 Cu1 O6 180.0 2_666 . ?
Cu2 Cu2 O12B 109.8(16) 2_454 . ?
Cu2 Cu2 O12A 91.1(16) 2_454 2_454 ?
O12B Cu2 O12A 19.1(3) . 2_454 ?
Cu2 Cu2 O9 84.9(14) 2_454 2_454 ?
O12B Cu2 O9 92.2(4) . 2_454 ?
O12A Cu2 O9 94.7(4) 2_454 2_454 ?
Cu2 Cu2 O9 80.6(14) 2_454 . ?
O12B Cu2 O9 92.7(4) . . ?
O12A Cu2 O9 85.6(4) 2_454 . ?
O9 Cu2 O9 165.53(14) 2_454 . ?
Cu2 Cu2 O12A 74.7(15) 2_454 . ?
O12B Cu2 O12A 174.0(4) . . ?
O12A Cu2 O12A 165.78(16) 2_454 . ?
O9 Cu2 O12A 84.2(4) 2_454 . ?
O9 Cu2 O12A 92.0(4) . . ?
Cu2 Cu2 O12B 57.2(15) 2_454 2_454 ?
O12B Cu2 O12B 166.9(2) . 2_454 ?
O12A Cu2 O12B 148.0(3) 2_454 2_454 ?
O9 Cu2 O12B 86.8(4) 2_454 2_454 ?
O9 Cu2 O12B 85.3(4) . 2_454 ?
O12A Cu2 O12B 18.0(3) . 2_454 ?
O3 N1 O4 121.7(5) . . ?
O3 N1 C5 119.6(5) . . ?
O4 N1 C5 118.7(5) . . ?
O5 N2 O6 121.9(5) . . ?
O5 N2 C7 118.8(5) . . ?
O6 N2 C7 119.2(5) . . ?
O7 N3 O8 121.6(6) . . ?
O7 N3 C8 119.8(5) . . ?
O8 N3 C8 118.6(5) . . ?
C15A N4A C17A 122.3(5) . . ?
C15A N4A C16A 121.5(5) . . ?
C17A N4A C16A 116.2(6) . . ?
C4 O1 C1 116.0(4) . . ?
C2 O2 Cu1 128.0(3) . . ?
N2 O6 Cu1 117.8(3) . . ?
C14 O9 Cu2 129.4(4) . 2_454 ?
C14 O9 Cu2 126.4(4) . . ?
Cu2 O9 Cu2 14.47(14) 2_454 . ?
C15A O11A Cu1 123.6(4) . . ?
O12B O12A Cu2 71.2(12) 2_454 2_454 ?
O12B O12A Cu2 85.1(13) 2_454 . ?
Cu2 O12A Cu2 14.22(16) 2_454 . ?
O12B O12A H12A 140.3 2_454 . ?
Cu2 O12A H12A 119.4 2_454 . ?
Cu2 O12A H12A 110.6 . . ?
O12B O12A H12B 98.7 2_454 . ?
Cu2 O12A H12B 114.4 2_454 . ?
Cu2 O12A H12B 110.4 . . ?
H12A O12A H12B 108.5 . . ?
O12A O12B Cu2 89.7(13) 2_454 . ?
O12A O12B Cu2 77.0(12) 2_454 2_454 ?
Cu2 O12B Cu2 13.1(2) . 2_454 ?
O12A O12B H12C 73.1 2_454 . ?
Cu2 O12B H12C 110.6 . . ?
Cu2 O12B H12C 103.5 2_454 . ?
O12A O12B H12D 52.9 2_454 . ?
Cu2 O12B H12D 110.4 . . ?
Cu2 O12B H12D 104.0 2_454 . ?
H12C O12B H12D 109.7 . . ?

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.100




####################################################################### 
# 
# 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_Nd
_database_code_depnum_ccdc_archive 'CCDC 2098445'
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2022-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H35 N9 Nd O23'
_chemical_formula_sum            'C37 H35 N9 Nd O23'
_chemical_formula_weight         1117.98

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           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

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

_cell_length_a                   11.2472(5)
_cell_length_b                   29.3000(16)
_cell_length_c                   13.5309(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.223(2)
_cell_angle_gamma                90
_cell_volume                     4322.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    172(2)
_cell_measurement_reflns_used    7167
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      24.66

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.302
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      172(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25832
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.781
_diffrn_reflns_theta_max         25.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7912
_reflns_number_gt                6650
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.989
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.996

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7912
_refine_ls_number_parameters     660
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0582
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
C1A C -0.1433(6) 0.5464(2) 0.2300(6) 0.0191(18) Uani 1 1 d . . . . .
H1A1 H -0.0894 0.5425 0.1827 0.023 Uiso 1 1 calc R U . . .
H1A2 H -0.0929 0.5434 0.3008 0.023 Uiso 1 1 calc R U . . .
C2A C -0.2059(6) 0.4685(2) 0.2201(5) 0.0160(16) Uani 1 1 d . . . . .
C3A C -0.0878(6) 0.4532(2) 0.2552(5) 0.0172(17) Uani 1 1 d . . . . .
H3A H -0.0246 0.4752 0.2765 0.021 Uiso 1 1 calc R U . . .
C4A C -0.0545(7) 0.4062(2) 0.2615(5) 0.0139(16) Uani 1 1 d . . . . .
C5A C -0.1559(6) 0.3751(2) 0.2340(5) 0.0126(16) Uani 1 1 d . . . . .
C6A C -0.2745(6) 0.3899(2) 0.1971(5) 0.0147(16) Uani 1 1 d . . . . .
H6A H -0.3388 0.3683 0.1776 0.018 Uiso 1 1 calc R U . . .
C7A C -0.3011(6) 0.4357(2) 0.1883(5) 0.0157(17) Uani 1 1 d . . . . .
C8A C -0.1422(6) 0.6337(2) 0.2396(5) 0.0140(16) Uani 1 1 d . . . . .
C9A C -0.2000(6) 0.6761(2) 0.2256(5) 0.0170(17) Uani 1 1 d . . . . .
H9A H -0.1547 0.7033 0.2458 0.020 Uiso 1 1 calc R U . . .
C10A C -0.3251(6) 0.6777(2) 0.1816(5) 0.0157(17) Uani 1 1 d . . . . .
C11A C -0.3897(6) 0.6375(2) 0.1549(6) 0.0168(16) Uani 1 1 d . . . . .
H11A H -0.4751 0.6385 0.1239 0.020 Uiso 1 1 calc R U . . .
C12A C -0.3304(6) 0.5956(2) 0.1733(5) 0.0156(17) Uani 1 1 d . . . . .
H12A H -0.3771 0.5684 0.1571 0.019 Uiso 1 1 calc R U . . .
C13A C -0.2049(6) 0.5923(2) 0.2147(5) 0.0154(16) Uani 1 1 d . . . . .
C14A C -0.3872(7) 0.7234(2) 0.1617(6) 0.0189(17) Uani 1 1 d . . . . .
C15A C 0.2202(6) 0.3017(3) 0.5001(6) 0.0207(19) Uani 1 1 d . . . . .
H15A H 0.2383 0.2704 0.5155 0.025 Uiso 1 1 calc R U . . .
C16A C 0.2776(8) 0.3156(4) 0.6817(7) 0.043(3) Uani 1 1 d . . . . .
H16A H 0.2947 0.2827 0.6838 0.064 Uiso 1 1 calc R U . . .
H16B H 0.2132 0.3218 0.7172 0.064 Uiso 1 1 calc R U . . .
H16C H 0.3523 0.3322 0.7151 0.064 Uiso 1 1 calc R U . . .
C17A C 0.2165(8) 0.3796(3) 0.5603(8) 0.040(2) Uani 1 1 d . . . . .
H17A H 0.2950 0.3957 0.5799 0.060 Uiso 1 1 calc R U . . .
H17B H 0.1620 0.3907 0.6015 0.060 Uiso 1 1 calc R U . . .
H17C H 0.1785 0.3851 0.4880 0.060 Uiso 1 1 calc R U . . .
C1B C 0.6201(6) 0.5133(2) 0.4068(6) 0.0177(18) Uani 1 1 d . . . . .
H1B1 H 0.5537 0.5140 0.4431 0.021 Uiso 1 1 calc R U . . .
H1B2 H 0.5826 0.5123 0.3325 0.021 Uiso 1 1 calc R U . . .
C2B C 0.6462(6) 0.4322(2) 0.4243(6) 0.0170(17) Uani 1 1 d . . . . .
C3B C 0.5223(6) 0.4256(2) 0.3901(6) 0.0182(17) Uani 1 1 d . . . . .
H3B H 0.4706 0.4517 0.3761 0.022 Uiso 1 1 calc R U . . .
C4B C 0.4675(7) 0.3818(2) 0.3747(5) 0.0181(17) Uani 1 1 d . . . . .
C5B C 0.5494(6) 0.3441(2) 0.3896(5) 0.0161(16) Uani 1 1 d . . . . .
C6B C 0.6752(6) 0.3506(2) 0.4261(6) 0.0182(18) Uani 1 1 d . . . . .
H6B H 0.7283 0.3249 0.4387 0.022 Uiso 1 1 calc R U . . .
C7B C 0.7232(6) 0.3937(3) 0.4440(5) 0.0170(17) Uani 1 1 d . . . . .
C8B C 0.6567(6) 0.5998(2) 0.4216(5) 0.0170(17) Uani 1 1 d . . . . .
C9B C 0.7315(6) 0.6371(2) 0.4505(5) 0.0171(17) Uani 1 1 d . . . . .
H9B H 0.6979 0.6670 0.4415 0.021 Uiso 1 1 calc R U . . .
C10B C 0.8544(6) 0.6311(2) 0.4924(5) 0.0128(16) Uani 1 1 d . . . . .
C11B C 0.9019(6) 0.5872(2) 0.5047(5) 0.0170(17) Uani 1 1 d . . . . .
H11B H 0.9871 0.5827 0.5330 0.020 Uiso 1 1 calc R U . . .
C12B C 0.8254(6) 0.5496(2) 0.4760(5) 0.0163(17) Uani 1 1 d . . . . .
H12B H 0.8597 0.5198 0.4858 0.020 Uiso 1 1 calc R U . . .
C13B C 0.7004(6) 0.5545(2) 0.4332(5) 0.0136(16) Uani 1 1 d . . . . .
C14B C 0.9381(6) 0.6706(2) 0.5337(5) 0.0162(17) Uani 1 1 d . . . . .
C15B C 0.3121(7) 0.3017(3) 0.0501(7) 0.028(2) Uani 1 1 d . . . . .
H15B H 0.2359 0.3022 0.0005 0.034 Uiso 1 1 calc R U . . .
C16B C 0.3900(8) 0.2548(3) -0.0681(7) 0.033(2) Uani 1 1 d . . . . .
H16D H 0.3052 0.2570 -0.1089 0.049 Uiso 1 1 calc R U . . .
H16E H 0.4124 0.2226 -0.0557 0.049 Uiso 1 1 calc R U . . .
H16F H 0.4449 0.2692 -0.1049 0.049 Uiso 1 1 calc R U . . .
C17B C 0.5177(8) 0.2754(4) 0.1028(7) 0.059(3) Uani 1 1 d . . . . .
H17D H 0.5177 0.2962 0.1596 0.088 Uiso 1 1 calc R U . . .
H17E H 0.5832 0.2841 0.0704 0.088 Uiso 1 1 calc R U . . .
H17F H 0.5314 0.2441 0.1286 0.088 Uiso 1 1 calc R U . . .
N1A N -0.1384(5) 0.32643(19) 0.2439(4) 0.0176(14) Uani 1 1 d . . . . .
N2A N -0.4272(5) 0.4477(2) 0.1414(5) 0.0193(15) Uani 1 1 d . . . . .
N3A N -0.0081(6) 0.6342(2) 0.2832(6) 0.0285(17) Uani 1 1 d . . . . .
N4A N 0.2374(5) 0.3301(2) 0.5776(5) 0.0222(16) Uani 1 1 d . . . . .
N1B N 0.5081(6) 0.2973(2) 0.3723(5) 0.0238(16) Uani 1 1 d . . . . .
N2B N 0.8561(5) 0.3961(2) 0.4851(5) 0.0205(15) Uani 1 1 d . . . . .
N3B N 0.5253(5) 0.6089(2) 0.3790(5) 0.0231(15) Uani 1 1 d . . . . .
N4B N 0.4010(5) 0.2781(2) 0.0292(5) 0.0245(16) Uani 1 1 d . . . . .
Nd1 Nd 0.18882(4) 0.33884(2) 0.24482(4) 0.01554(9) Uani 1 1 d . . . . .
O1A O -0.2386(4) 0.51296(16) 0.2098(4) 0.0210(12) Uani 1 1 d . . . . .
O2A O 0.0573(4) 0.39495(16) 0.2901(4) 0.0198(12) Uani 1 1 d . . . . .
O3A O -0.0335(4) 0.30955(16) 0.2566(4) 0.0225(13) Uani 1 1 d . . . . .
O4A O -0.2287(4) 0.30218(16) 0.2394(4) 0.0258(13) Uani 1 1 d . . . . .
O5A O -0.4935(4) 0.41878(19) 0.0900(4) 0.0328(15) Uani 1 1 d . . . . .
O6A O -0.4649(5) 0.48637(18) 0.1523(4) 0.0335(15) Uani 1 1 d . . . . .
O7A O 0.0499(5) 0.5996(2) 0.2839(6) 0.055(2) Uani 1 1 d . . . . .
O8A O 0.0386(6) 0.6692(2) 0.3177(7) 0.073(3) Uani 1 1 d . . . . .
O9A O -0.3337(4) 0.75759(16) 0.2047(4) 0.0224(13) Uani 1 1 d . . . . .
O10A O -0.4911(4) 0.72257(17) 0.0973(4) 0.0266(13) Uani 1 1 d . . . . .
H10A H -0.5312 0.7473 0.0825 0.032 Uiso 1 1 d R U . . .
O11A O 0.1832(4) 0.31170(18) 0.4107(4) 0.0283(13) Uani 1 1 d . . . . .
O1B O 0.6980(4) 0.47416(16) 0.4380(4) 0.0212(12) Uani 1 1 d . . . . .
O2B O 0.3507(4) 0.37896(18) 0.3484(4) 0.0276(14) Uani 1 1 d . . . . .
O3B O 0.3988(4) 0.28950(17) 0.3348(4) 0.0286(14) Uani 1 1 d . . . . .
O4B O 0.5832(5) 0.26650(18) 0.3944(5) 0.0387(16) Uani 1 1 d . . . . .
O5B O 0.9146(5) 0.36062(19) 0.4961(5) 0.0427(17) Uani 1 1 d . . . . .
O6B O 0.9057(4) 0.43315(18) 0.5076(4) 0.0293(14) Uani 1 1 d . . . . .
O7B O 0.4608(5) 0.57851(19) 0.3319(5) 0.0375(16) Uani 1 1 d . . . . .
O8B O 0.4865(5) 0.64658(19) 0.3921(5) 0.0412(17) Uani 1 1 d . . . . .
O9B O 0.8894(4) 0.70979(17) 0.5260(4) 0.0256(13) Uani 1 1 d . . . . .
O10B O 1.0470(4) 0.66194(18) 0.5760(4) 0.0221(11) Uani 1 1 d . . . . .
O11B O 0.3193(4) 0.32337(18) 0.1299(4) 0.0290(14) Uani 1 1 d . . . . .
O11C O 0.2088(17) 0.4112(5) 0.1495(14) 0.026(3) Uani 0.62(5) 1 d D U P A 1
C15C C 0.2331(18) 0.4217(6) 0.0680(15) 0.027(3) Uani 0.62(5) 1 d D U P A 1
N4C N 0.2164(14) 0.4644(5) 0.0336(17) 0.028(3) Uani 0.62(5) 1 d D U P A 1
C16C C 0.250(2) 0.4774(9) -0.0589(18) 0.047(5) Uani 0.62(5) 1 d D U P A 1
H16G H 0.3203 0.4984 -0.0422 0.071 Uiso 0.62(5) 1 calc R U P A 1
H16H H 0.1809 0.4924 -0.1054 0.071 Uiso 0.62(5) 1 calc R U P A 1
H16I H 0.2734 0.4501 -0.0918 0.071 Uiso 0.62(5) 1 calc R U P A 1
C17C C 0.1834(19) 0.5009(6) 0.095(2) 0.043(5) Uani 0.62(5) 1 d D U P A 1
H17G H 0.1534 0.4877 0.1507 0.065 Uiso 0.62(5) 1 calc R U P A 1
H17H H 0.1190 0.5198 0.0520 0.065 Uiso 0.62(5) 1 calc R U P A 1
H17I H 0.2557 0.5198 0.1229 0.065 Uiso 0.62(5) 1 calc R U P A 1
O11X O 0.226(3) 0.4129(10) 0.171(2) 0.027(5) Uiso 0.38(5) 1 d D U P A 2
C15X C 0.235(3) 0.4273(8) 0.087(2) 0.019(4) Uiso 0.38(5) 1 d D U P A 2
N4X N 0.231(2) 0.4712(8) 0.064(2) 0.026(4) Uiso 0.38(5) 1 d D U P A 2
C16X C 0.254(4) 0.4896(11) -0.028(3) 0.043(8) Uiso 0.38(5) 1 d D U P A 2
H16J H 0.3339 0.5049 -0.0126 0.065 Uiso 0.38(5) 1 calc R U P A 2
H16K H 0.1897 0.5115 -0.0586 0.065 Uiso 0.38(5) 1 calc R U P A 2
H16L H 0.2544 0.4647 -0.0767 0.065 Uiso 0.38(5) 1 calc R U P A 2
C17X C 0.214(3) 0.5054(9) 0.139(3) 0.041(7) Uiso 0.38(5) 1 d D U P A 2
H17J H 0.1503 0.5270 0.1059 0.062 Uiso 0.38(5) 1 calc R U P A 2
H17K H 0.2916 0.5218 0.1648 0.062 Uiso 0.38(5) 1 calc R U P A 2
H17L H 0.1903 0.4902 0.1955 0.062 Uiso 0.38(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A O1A 1.428(8) . ?
C1A C13A 1.503(9) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A O1A 1.351(8) . ?
C2A C3A 1.372(9) . ?
C2A C7A 1.426(9) . ?
C3A C4A 1.423(9) . ?
C3A H3A 0.9500 . ?
C4A O2A 1.266(8) . ?
C4A C5A 1.435(10) . ?
C5A C6A 1.375(9) . ?
C5A N1A 1.442(9) . ?
C6A C7A 1.371(9) . ?
C6A H6A 0.9500 . ?
C7A N2A 1.448(8) . ?
C8A C9A 1.391(9) . ?
C8A C13A 1.402(9) . ?
C8A N3A 1.478(9) . ?
C9A C10A 1.388(9) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.385(9) . ?
C10A C14A 1.504(9) . ?
C11A C12A 1.390(9) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.388(9) . ?
C12A H12A 0.9500 . ?
C14A O9A 1.236(8) . ?
C14A O10A 1.275(8) . ?
C15A O11A 1.215(9) . ?
C15A N4A 1.316(9) . ?
C15A H15A 0.9500 . ?
C16A N4A 1.434(10) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A N4A 1.478(10) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C1B O1B 1.442(8) . ?
C1B C13B 1.496(9) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B O1B 1.354(8) . ?
C2B C3B 1.370(9) . ?
C2B C7B 1.408(10) . ?
C3B C4B 1.418(10) . ?
C3B H3B 0.9500 . ?
C4B O2B 1.278(8) . ?
C4B C5B 1.420(9) . ?
C5B C6B 1.392(9) . ?
C5B N1B 1.449(9) . ?
C6B C7B 1.370(10) . ?
C6B H6B 0.9500 . ?
C7B N2B 1.463(9) . ?
C8B C9B 1.376(9) . ?
C8B C13B 1.411(10) . ?
C8B N3B 1.472(9) . ?
C9B C10B 1.370(9) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.387(9) . ?
C10B C14B 1.510(9) . ?
C11B C12B 1.393(9) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.390(9) . ?
C12B H12B 0.9500 . ?
C14B O10B 1.244(8) . ?
C14B O9B 1.266(8) . ?
C15B O11B 1.238(9) . ?
C15B N4B 1.303(10) . ?
C15B H15B 0.9500 . ?
C16B N4B 1.460(10) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B N4B 1.442(10) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
N1A O4A 1.229(7) . ?
N1A O3A 1.251(7) . ?
N2A O5A 1.225(7) . ?
N2A O6A 1.232(8) . ?
N3A O8A 1.196(8) . ?
N3A O7A 1.205(8) . ?
N1B O4B 1.222(7) . ?
N1B O3B 1.231(7) . ?
N2B O5B 1.219(7) . ?
N2B O6B 1.224(7) . ?
N3B O8B 1.216(7) . ?
N3B O7B 1.224(8) . ?
Nd1 O2B 2.325(5) . ?
Nd1 O2A 2.390(5) . ?
Nd1 O11A 2.397(5) . ?
Nd1 O11B 2.429(5) . ?
Nd1 O9A 2.441(5) 3_545 ?
Nd1 O10B 2.444(4) 2_464 ?
Nd1 O11X 2.47(3) . ?
Nd1 O11C 2.521(14) . ?
Nd1 O3A 2.685(5) . ?
Nd1 O3B 2.781(5) . ?
O9A Nd1 2.441(5) 3_455 ?
O10A H10A 0.8500 . ?
O10B Nd1 2.444(4) 2_665 ?
O11C C15C 1.238(14) . ?
C15C N4C 1.331(14) . ?
N4C C16C 1.448(14) . ?
N4C C17C 1.456(15) . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
O11X C15X 1.237(19) . ?
C15X N4X 1.319(19) . ?
N4X C16X 1.449(18) . ?
N4X C17X 1.463(18) . ?
C16X H16J 0.9800 . ?
C16X H16K 0.9800 . ?
C16X H16L 0.9800 . ?
C17X H17J 0.9800 . ?
C17X H17K 0.9800 . ?
C17X H17L 0.9800 . ?

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
O1A C1A C13A 106.8(5) . . ?
O1A C1A H1A1 110.4 . . ?
C13A C1A H1A1 110.4 . . ?
O1A C1A H1A2 110.4 . . ?
C13A C1A H1A2 110.4 . . ?
H1A1 C1A H1A2 108.6 . . ?
O1A C2A C3A 124.5(6) . . ?
O1A C2A C7A 117.1(6) . . ?
C3A C2A C7A 118.4(6) . . ?
C2A C3A C4A 123.7(7) . . ?
C2A C3A H3A 118.2 . . ?
C4A C3A H3A 118.2 . . ?
O2A C4A C3A 119.8(7) . . ?
O2A C4A C5A 125.4(6) . . ?
C3A C4A C5A 114.8(6) . . ?
C6A C5A C4A 122.1(6) . . ?
C6A C5A N1A 116.4(6) . . ?
C4A C5A N1A 121.5(6) . . ?
C7A C6A C5A 120.7(6) . . ?
C7A C6A H6A 119.6 . . ?
C5A C6A H6A 119.6 . . ?
C6A C7A C2A 120.2(6) . . ?
C6A C7A N2A 116.4(6) . . ?
C2A C7A N2A 123.4(6) . . ?
C9A C8A C13A 123.2(6) . . ?
C9A C8A N3A 116.3(6) . . ?
C13A C8A N3A 120.4(6) . . ?
C10A C9A C8A 118.7(6) . . ?
C10A C9A H9A 120.7 . . ?
C8A C9A H9A 120.7 . . ?
C11A C10A C9A 119.6(6) . . ?
C11A C10A C14A 121.4(6) . . ?
C9A C10A C14A 119.0(6) . . ?
C10A C11A C12A 120.5(6) . . ?
C10A C11A H11A 119.7 . . ?
C12A C11A H11A 119.7 . . ?
C13A C12A C11A 121.9(7) . . ?
C13A C12A H12A 119.1 . . ?
C11A C12A H12A 119.1 . . ?
C12A C13A C8A 116.0(6) . . ?
C12A C13A C1A 120.3(6) . . ?
C8A C13A C1A 123.6(6) . . ?
O9A C14A O10A 126.6(7) . . ?
O9A C14A C10A 119.1(6) . . ?
O10A C14A C10A 114.3(6) . . ?
O11A C15A N4A 126.0(8) . . ?
O11A C15A H15A 117.0 . . ?
N4A C15A H15A 117.0 . . ?
N4A C16A H16A 109.5 . . ?
N4A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
N4A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N4A C17A H17A 109.5 . . ?
N4A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
N4A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
O1B C1B C13B 106.4(5) . . ?
O1B C1B H1B1 110.4 . . ?
C13B C1B H1B1 110.4 . . ?
O1B C1B H1B2 110.4 . . ?
C13B C1B H1B2 110.4 . . ?
H1B1 C1B H1B2 108.6 . . ?
O1B C2B C3B 122.8(6) . . ?
O1B C2B C7B 118.6(6) . . ?
C3B C2B C7B 118.6(7) . . ?
C2B C3B C4B 123.1(7) . . ?
C2B C3B H3B 118.5 . . ?
C4B C3B H3B 118.5 . . ?
O2B C4B C3B 118.6(7) . . ?
O2B C4B C5B 125.2(7) . . ?
C3B C4B C5B 116.1(6) . . ?
C6B C5B C4B 120.8(7) . . ?
C6B C5B N1B 116.4(6) . . ?
C4B C5B N1B 122.8(6) . . ?
C7B C6B C5B 120.7(7) . . ?
C7B C6B H6B 119.6 . . ?
C5B C6B H6B 119.6 . . ?
C6B C7B C2B 120.5(6) . . ?
C6B C7B N2B 115.7(6) . . ?
C2B C7B N2B 123.8(6) . . ?
C9B C8B C13B 122.9(6) . . ?
C9B C8B N3B 116.8(7) . . ?
C13B C8B N3B 120.2(6) . . ?
C10B C9B C8B 120.0(7) . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C9B C10B C11B 119.2(6) . . ?
C9B C10B C14B 122.0(6) . . ?
C11B C10B C14B 118.7(6) . . ?
C10B C11B C12B 120.5(7) . . ?
C10B C11B H11B 119.8 . . ?
C12B C11B H11B 119.8 . . ?
C13B C12B C11B 121.8(7) . . ?
C13B C12B H12B 119.1 . . ?
C11B C12B H12B 119.1 . . ?
C12B C13B C8B 115.6(6) . . ?
C12B C13B C1B 120.4(6) . . ?
C8B C13B C1B 123.9(6) . . ?
O10B C14B O9B 125.4(6) . . ?
O10B C14B C10B 117.9(6) . . ?
O9B C14B C10B 116.6(6) . . ?
O11B C15B N4B 124.9(7) . . ?
O11B C15B H15B 117.5 . . ?
N4B C15B H15B 117.5 . . ?
N4B C16B H16D 109.5 . . ?
N4B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
N4B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N4B C17B H17D 109.5 . . ?
N4B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
N4B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
O4A N1A O3A 121.2(6) . . ?
O4A N1A C5A 118.4(6) . . ?
O3A N1A C5A 120.4(6) . . ?
O5A N2A O6A 121.6(6) . . ?
O5A N2A C7A 118.3(6) . . ?
O6A N2A C7A 120.0(6) . . ?
O8A N3A O7A 122.3(7) . . ?
O8A N3A C8A 118.1(7) . . ?
O7A N3A C8A 119.6(7) . . ?
C15A N4A C16A 122.9(7) . . ?
C15A N4A C17A 120.6(7) . . ?
C16A N4A C17A 116.5(7) . . ?
O4B N1B O3B 121.7(6) . . ?
O4B N1B C5B 119.0(6) . . ?
O3B N1B C5B 119.4(6) . . ?
O5B N2B O6B 121.8(6) . . ?
O5B N2B C7B 118.3(6) . . ?
O6B N2B C7B 119.9(6) . . ?
O8B N3B O7B 123.2(6) . . ?
O8B N3B C8B 118.0(6) . . ?
O7B N3B C8B 118.7(6) . . ?
C15B N4B C17B 119.7(7) . . ?
C15B N4B C16B 122.9(7) . . ?
C17B N4B C16B 117.3(7) . . ?
O2B Nd1 O2A 86.55(17) . . ?
O2B Nd1 O11A 78.48(18) . . ?
O2A Nd1 O11A 80.08(18) . . ?
O2B Nd1 O11B 88.46(18) . . ?
O2A Nd1 O11B 143.32(17) . . ?
O11A Nd1 O11B 134.17(18) . . ?
O2B Nd1 O9A 130.56(16) . 3_545 ?
O2A Nd1 O9A 133.72(16) . 3_545 ?
O11A Nd1 O9A 81.94(18) . 3_545 ?
O11B Nd1 O9A 73.84(17) . 3_545 ?
O2B Nd1 O10B 143.38(19) . 2_464 ?
O2A Nd1 O10B 86.74(16) . 2_464 ?
O11A Nd1 O10B 135.31(16) . 2_464 ?
O11B Nd1 O10B 76.02(17) . 2_464 ?
O9A Nd1 O10B 76.98(16) 3_545 2_464 ?
O2B Nd1 O11X 67.3(8) . . ?
O2A Nd1 O11X 71.2(8) . . ?
O11A Nd1 O11X 135.9(8) . . ?
O11B Nd1 O11X 73.4(8) . . ?
O9A Nd1 O11X 141.8(8) 3_545 . ?
O10B Nd1 O11X 76.5(8) 2_464 . ?
O2B Nd1 O11C 74.2(5) . . ?
O2A Nd1 O11C 72.0(4) . . ?
O11A Nd1 O11C 141.7(5) . . ?
O11B Nd1 O11C 71.7(5) . . ?
O9A Nd1 O11C 136.4(5) 3_545 . ?
O10B Nd1 O11C 69.5(4) 2_464 . ?
O2B Nd1 O3A 136.76(17) . . ?
O2A Nd1 O3A 63.94(15) . . ?
O11A Nd1 O3A 66.37(16) . . ?
O11B Nd1 O3A 134.15(16) . . ?
O9A Nd1 O3A 69.78(15) 3_545 . ?
O10B Nd1 O3A 69.45(16) 2_464 . ?
O11X Nd1 O3A 124.0(8) . . ?
O11C Nd1 O3A 120.0(4) . . ?
O2B Nd1 O3B 62.89(16) . . ?
O2A Nd1 O3B 139.26(16) . . ?
O11A Nd1 O3B 68.45(17) . . ?
O11B Nd1 O3B 66.51(17) . . ?
O9A Nd1 O3B 67.73(15) 3_545 . ?
O10B Nd1 O3B 133.89(16) 2_464 . ?
O11X Nd1 O3B 115.0(8) . . ?
O11C Nd1 O3B 119.2(4) . . ?
O3A Nd1 O3B 120.72(15) . . ?
C2A O1A C1A 118.0(5) . . ?
C4A O2A Nd1 137.1(5) . . ?
N1A O3A Nd1 136.5(4) . . ?
C14A O9A Nd1 154.9(5) . 3_455 ?
C14A O10A H10A 119.2 . . ?
C15A O11A Nd1 158.7(5) . . ?
C2B O1B C1B 118.1(5) . . ?
C4B O2B Nd1 143.2(5) . . ?
N1B O3B Nd1 137.6(4) . . ?
C14B O10B Nd1 140.8(5) . 2_665 ?
C15B O11B Nd1 137.1(5) . . ?
C15C O11C Nd1 137.0(13) . . ?
O11C C15C N4C 120.1(14) . . ?
C15C N4C C16C 120.3(12) . . ?
C15C N4C C17C 121.7(11) . . ?
C16C N4C C17C 117.2(12) . . ?
N4C C16C H16G 109.5 . . ?
N4C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
N4C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
N4C C17C H17G 109.5 . . ?
N4C C17C H17H 109.5 . . ?
H17G C17C H17H 109.5 . . ?
N4C C17C H17I 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C15X O11X Nd1 137(2) . . ?
O11X C15X N4X 122(2) . . ?
C15X N4X C16X 123.9(17) . . ?
C15X N4X C17X 120.9(15) . . ?
C16X N4X C17X 114.9(17) . . ?
N4X C16X H16J 109.5 . . ?
N4X C16X H16K 109.5 . . ?
H16J C16X H16K 109.5 . . ?
N4X C16X H16L 109.5 . . ?
H16J C16X H16L 109.5 . . ?
H16K C16X H16L 109.5 . . ?
N4X C17X H17J 109.5 . . ?
N4X C17X H17K 109.5 . . ?
H17J C17X H17K 109.5 . . ?
N4X C17X H17L 109.5 . . ?
H17J C17X H17L 109.5 . . ?
H17K C17X H17L 109.5 . . ?

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.093



