#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:17:34 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262684 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/02/7060222.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060222
loop_
_publ_author_name
'Verma, Abhineet'
'Hossain, S. K. Saddam'
'Sunkari, Sailaja S.'
'Reibenspies, Joseph'
'Saha, Satyen'
_publ_section_title
;
 Ligand influence versus electronic configuration of d-metal ion in
 determining the fate of NIR emission from LnIII ions: a case study with
 CuII, NiII and ZnII complexes
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2696
_journal_page_last               2709
_journal_paper_doi               10.1039/D0NJ04020G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C20 H22 Cu N5 Nd O13'
_chemical_formula_weight         748.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-05 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.951(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8049(9)
_cell_length_b                   14.7000(11)
_cell_length_c                   14.8759(12)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      3.10
_cell_volume                     2534.4(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64039
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        12.500
_diffrn_reflns_theta_max         33.228
_diffrn_reflns_theta_min         3.433
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.943
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.862
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         9689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0218P)²+4.2003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7641
_reflns_number_total             9689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04020g2.cif
_cod_data_source_block           L-Cu-Nd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'DIRECT' was changed
to 'direct' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_geom_bond_publ_flag' value 'Y' was changed to 'y' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (16 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060214--7060223.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060222
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.667
_shelx_estimated_absorpt_t_max   0.757
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'
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 0.25903(2) 0.74949(2) 0.56560(2) 0.01466(3) Uani 1 1 d . . . . .
Cu Cu 0.55108(2) 0.73035(2) 0.53442(2) 0.01523(5) Uani 1 1 d . . . . .
O2 O 0.43576(13) 0.65608(10) 0.57675(11) 0.0175(3) Uani 1 1 d . . . . .
O3 O 0.20352(14) 0.83815(11) 0.41134(12) 0.0230(3) Uani 1 1 d . . . . .
O1 O 0.41306(13) 0.80182(11) 0.49345(11) 0.0204(3) Uani 1 1 d . . . . .
O10 O 0.07269(14) 0.66943(12) 0.50651(12) 0.0260(3) Uani 1 1 d . . . . .
O8 O 0.21060(15) 0.63509(12) 0.43589(13) 0.0266(4) Uani 1 1 d . . . . .
O4 O 0.26121(14) 0.59109(11) 0.64170(12) 0.0222(3) Uani 1 1 d . . . . .
O11 O 0.08512(15) 0.85193(13) 0.57001(14) 0.0297(4) Uani 1 1 d . . . . .
O13 O 0.25320(16) 0.91542(12) 0.60071(14) 0.0291(4) Uani 1 1 d . . . . .
N2 N 0.66563(15) 0.63275(12) 0.55500(12) 0.0170(3) Uani 1 1 d . . . . .
N1 N 0.65032(16) 0.83471(12) 0.51126(14) 0.0198(4) Uani 1 1 d . . . . .
N4 N 0.10955(18) 0.61889(14) 0.44885(15) 0.0275(4) Uani 1 1 d . . . . .
N5 N 0.1435(2) 0.92315(14) 0.59142(15) 0.0272(4) Uani 1 1 d . . . . .
C1 C 0.40131(19) 0.86646(14) 0.42977(15) 0.0178(4) Uani 1 1 d . . . . .
C2 C 0.28902(19) 0.88853(15) 0.38331(15) 0.0188(4) Uani 1 1 d . . . . .
O7 O 0.2192(2) 0.76123(14) 0.72588(15) 0.0451(6) Uani 1 1 d . . . . .
O9 O 0.0522(2) 0.55738(18) 0.4083(2) 0.0612(8) Uani 1 1 d . . . . .
O5 O 0.3977(2) 0.7748(2) 0.71557(17) 0.0619(8) Uani 1 1 d . . . . .
C18 C 0.44603(17) 0.57151(13) 0.60823(13) 0.0140(3) Uani 1 1 d . . . . .
O12 O 0.1001(2) 0.99672(15) 0.60370(18) 0.0548(7) Uani 1 1 d . . . . .
C12 C 0.64693(18) 0.55165(14) 0.58146(14) 0.0169(4) Uani 1 1 d . . . . .
H12 H 0.707914 0.509232 0.582686 0.020 Uiso 1 1 calc R U . . .
C14 C 0.54702(19) 0.42644(14) 0.64056(15) 0.0192(4) Uani 1 1 d . . . . .
H14 H 0.613519 0.390111 0.640334 0.023 Uiso 1 1 calc R U . . .
C13 C 0.54455(17) 0.51756(13) 0.60942(14) 0.0150(3) Uani 1 1 d . . . . .
C17 C 0.35314(18) 0.53265(14) 0.64248(14) 0.0166(4) Uani 1 1 d . . . . .
C16 C 0.35656(19) 0.44421(15) 0.67302(16) 0.0205(4) Uani 1 1 d . . . . .
H16 H 0.292812 0.419725 0.695444 0.025 Uiso 1 1 calc R U . . .
C7 C 0.6116(2) 0.90035(15) 0.45655(17) 0.0224(4) Uani 1 1 d . . . . .
H7 H 0.666614 0.944704 0.446871 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4946(2) 0.91470(15) 0.40809(16) 0.0206(4) Uani 1 1 d . . . . .
C15 C 0.4538(2) 0.39012(15) 0.67114(16) 0.0224(4) Uani 1 1 d . . . . .
H15 H 0.455359 0.328602 0.690897 0.027 Uiso 1 1 calc R U . . .
C20 C 0.1714(2) 0.5589(2) 0.6879(2) 0.0354(6) Uani 1 1 d . . . . .
H20A H 0.110681 0.605020 0.683400 0.053 Uiso 1 1 calc R U . . .
H20B H 0.138584 0.502400 0.659019 0.053 Uiso 1 1 calc R U . . .
H20C H 0.204180 0.547391 0.752483 0.053 Uiso 1 1 calc R U . . .
C19 C 0.0889(2) 0.8459(2) 0.3570(2) 0.0405(7) Uani 1 1 d . . . . .
H19A H 0.035808 0.807383 0.383240 0.061 Uiso 1 1 calc R U . . .
H19B H 0.063402 0.909397 0.356595 0.061 Uiso 1 1 calc R U . . .
H19C H 0.089752 0.826331 0.294129 0.061 Uiso 1 1 calc R U . . .
C11 C 0.78261(19) 0.64921(16) 0.53703(17) 0.0229(4) Uani 1 1 d . . . . .
H11A H 0.777635 0.687487 0.481669 0.028 Uiso 1 1 calc R U . . .
H11B H 0.818445 0.590532 0.525470 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2709(2) 0.95541(16) 0.31689(16) 0.0247(5) Uani 1 1 d . . . . .
H3 H 0.194950 0.968499 0.285288 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4746(2) 0.98475(16) 0.34167(17) 0.0266(5) Uani 1 1 d . . . . .
H5 H 0.537734 1.018892 0.328357 0.032 Uiso 1 1 calc R U . . .
C8 C 0.77369(19) 0.84704(16) 0.55708(19) 0.0269(5) Uani 1 1 d . . . . .
H8A H 0.786534 0.911547 0.575309 0.032 Uiso 1 1 calc R U . . .
H8B H 0.823993 0.832751 0.512763 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8571(2) 0.69647(18) 0.61808(19) 0.0284(5) Uani 1 1 d . . . . .
H10A H 0.935153 0.706293 0.604524 0.034 Uiso 1 1 calc R U . . .
H10B H 0.865076 0.656363 0.672384 0.034 Uiso 1 1 calc R U . . .
N3 N 0.3232(3) 0.7688(3) 0.76555(19) 0.0711(12) Uani 1 1 d . . . . .
C4 C 0.3646(2) 1.00372(17) 0.29631(17) 0.0289(5) Uani 1 1 d . . . . .
H4 H 0.352219 1.049867 0.250783 0.035 Uiso 1 1 calc R U . . .
O6A O 0.372(2) 0.797(2) 0.8446(10) 0.064(7) Uani 0.46(5) 1 d . . P . .
O6B O 0.331(2) 0.749(2) 0.8509(5) 0.074(7) Uani 0.54(5) 1 d . . P . .
C9 C 0.8077(2) 0.7877(2) 0.64052(18) 0.0290(5) Uani 1 1 d . . . . .
H9A H 0.739160 0.776824 0.668423 0.035 Uiso 1 1 calc R U . . .
H9B H 0.865893 0.820012 0.686079 0.035 Uiso 1 1 calc R U . . .
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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Nd1 O2 60.59(5) . . ?
O1 Nd1 O13 80.46(6) . . ?
O2 Nd1 O13 125.71(6) . . ?
O1 Nd1 O10 133.00(6) . . ?
O2 Nd1 O10 115.84(5) . . ?
O13 Nd1 O10 118.38(6) . . ?
O1 Nd1 O7 133.79(8) . . ?
O2 Nd1 O7 106.29(6) . . ?
O13 Nd1 O7 73.62(7) . . ?
O10 Nd1 O7 93.15(8) . . ?
O1 Nd1 O5 85.94(9) . . ?
O2 Nd1 O5 68.11(6) . . ?
O13 Nd1 O5 73.20(8) . . ?
O10 Nd1 O5 139.18(9) . . ?
O7 Nd1 O5 50.37(9) . . ?
O1 Nd1 O8 87.30(6) . . ?
O2 Nd1 O8 75.47(5) . . ?
O13 Nd1 O8 142.53(6) . . ?
O10 Nd1 O8 50.67(5) . . ?
O7 Nd1 O8 135.04(7) . . ?
O5 Nd1 O8 141.36(7) . . ?
O1 Nd1 O11 120.10(6) . . ?
O2 Nd1 O11 174.28(6) . . ?
O13 Nd1 O11 50.61(6) . . ?
O10 Nd1 O11 68.25(6) . . ?
O7 Nd1 O11 68.94(7) . . ?
O5 Nd1 O11 106.17(7) . . ?
O8 Nd1 O11 110.08(6) . . ?
O1 Nd1 O4 122.50(5) . . ?
O2 Nd1 O4 62.19(5) . . ?
O13 Nd1 O4 141.78(6) . . ?
O10 Nd1 O4 70.46(6) . . ?
O7 Nd1 O4 68.66(6) . . ?
O5 Nd1 O4 78.21(9) . . ?
O8 Nd1 O4 73.67(6) . . ?
O11 Nd1 O4 117.40(6) . . ?
O1 Nd1 O3 62.19(5) . . ?
O2 Nd1 O3 113.77(5) . . ?
O13 Nd1 O3 71.59(6) . . ?
O10 Nd1 O3 82.47(6) . . ?
O7 Nd1 O3 137.37(6) . . ?
O5 Nd1 O3 135.50(9) . . ?
O8 Nd1 O3 71.36(6) . . ?
O11 Nd1 O3 70.13(6) . . ?
O4 Nd1 O3 144.44(6) . . ?
O1 Nd1 N3 110.43(10) . . ?
O2 Nd1 N3 86.20(7) . . ?
O13 Nd1 N3 72.93(8) . . ?
O10 Nd1 N3 116.17(10) . . ?
O7 Nd1 N3 25.25(10) . . ?
O5 Nd1 N3 25.18(11) . . ?
O8 Nd1 N3 144.03(9) . . ?
O11 Nd1 N3 88.35(7) . . ?
O4 Nd1 N3 70.42(9) . . ?
O3 Nd1 N3 144.50(8) . . ?
O1 Nd1 N4 111.39(6) . . ?
O2 Nd1 N4 94.64(6) . . ?
O13 Nd1 N4 136.34(6) . . ?
O10 Nd1 N4 25.43(6) . . ?
O7 Nd1 N4 113.84(8) . . ?
O5 Nd1 N4 146.24(9) . . ?
O8 Nd1 N4 25.39(6) . . ?
O11 Nd1 N4 90.29(6) . . ?
O4 Nd1 N4 68.03(6) . . ?
O3 Nd1 N4 77.57(6) . . ?
N3 Nd1 N4 132.11(11) . . ?
O1 Cu O2 78.89(6) . . ?
O1 Cu N2 164.26(8) . . ?
O2 Cu N2 92.48(7) . . ?
O1 Cu N1 90.86(7) . . ?
O2 Cu N1 163.23(7) . . ?
N2 Cu N1 100.34(8) . . ?
O1 Cu Nd1 39.12(4) . . ?
O2 Cu Nd1 41.35(4) . . ?
N2 Cu Nd1 133.83(5) . . ?
N1 Cu Nd1 124.95(5) . . ?
C18 O2 Cu 128.26(13) . . ?
C18 O2 Nd1 124.25(12) . . ?
Cu O2 Nd1 107.47(6) . . ?
C2 O3 C19 116.74(19) . . ?
C2 O3 Nd1 117.25(13) . . ?
C19 O3 Nd1 125.75(15) . . ?
C1 O1 Cu 125.39(13) . . ?
C1 O1 Nd1 124.09(13) . . ?
Cu O1 Nd1 110.36(7) . . ?
N4 O10 Nd1 96.95(13) . . ?
N4 O8 Nd1 95.24(13) . . ?
C17 O4 C20 115.91(18) . . ?
C17 O4 Nd1 120.37(12) . . ?
C20 O4 Nd1 123.68(14) . . ?
N5 O11 Nd1 95.33(13) . . ?
N5 O13 Nd1 97.55(13) . . ?
C12 N2 C11 115.33(18) . . ?
C12 N2 Cu 125.00(15) . . ?
C11 N2 Cu 119.64(14) . . ?
C7 N1 C8 113.21(19) . . ?
C7 N1 Cu 122.31(16) . . ?
C8 N1 Cu 124.44(15) . . ?
O9 N4 O8 121.0(2) . . ?
O9 N4 O10 122.5(2) . . ?
O8 N4 O10 116.46(19) . . ?
O9 N4 Nd1 172.4(2) . . ?
O8 N4 Nd1 59.37(11) . . ?
O10 N4 Nd1 57.62(11) . . ?
O12 N5 O11 123.2(2) . . ?
O12 N5 O13 120.3(2) . . ?
O11 N5 O13 116.50(19) . . ?
O12 N5 Nd1 177.2(2) . . ?
O11 N5 Nd1 59.53(11) . . ?
O13 N5 Nd1 56.97(11) . . ?
O1 C1 C6 123.1(2) . . ?
O1 C1 C2 118.31(19) . . ?
C6 C1 C2 118.57(19) . . ?
O3 C2 C3 125.2(2) . . ?
O3 C2 C1 113.69(18) . . ?
C3 C2 C1 121.1(2) . . ?
N3 O7 Nd1 96.24(19) . . ?
N3 O5 Nd1 95.9(2) . . ?
O2 C18 C13 123.61(18) . . ?
O2 C18 C17 118.74(18) . . ?
C13 C18 C17 117.65(18) . . ?
N2 C12 C13 127.75(19) . . ?
N2 C12 H12 116.1 . . ?
C13 C12 H12 116.1 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C18 C13 C14 120.24(19) . . ?
C18 C13 C12 122.54(18) . . ?
C14 C13 C12 117.21(18) . . ?
C16 C17 O4 124.34(19) . . ?
C16 C17 C18 121.64(19) . . ?
O4 C17 C18 114.02(17) . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N1 C7 C6 127.9(2) . . ?
N1 C7 H7 116.1 . . ?
C6 C7 H7 116.1 . . ?
C1 C6 C5 119.7(2) . . ?
C1 C6 C7 122.0(2) . . ?
C5 C6 C7 118.1(2) . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C11 C10 110.62(19) . . ?
N2 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N1 C8 C9 112.9(2) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C11 C10 C9 112.83(19) . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
O5 N3 O7 117.2(3) . . ?
O5 N3 O6A 106.1(16) . . ?
O7 N3 O6A 133.5(10) . . ?
O5 N3 O6B 132.3(11) . . ?
O7 N3 O6B 108.6(15) . . ?
O6A N3 O6B 40.1(5) . . ?
O5 N3 Nd1 58.90(15) . . ?
O7 N3 Nd1 58.51(14) . . ?
O6A N3 Nd1 161(2) . . ?
O6B N3 Nd1 158(2) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
O6B O6A N3 70.6(12) . . ?
O6A O6B N3 69.3(12) . . ?
C8 C9 C10 112.4(2) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
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 O1 2.4066(15) . y
Nd1 O2 2.4768(15) . y
Nd1 O13 2.4982(17) . y
Nd1 O10 2.5023(17) . y
Nd1 O7 2.522(2) . y
Nd1 O5 2.531(2) . y
Nd1 O8 2.5415(17) . y
Nd1 O11 2.5569(17) . y
Nd1 O4 2.5871(16) . y
Nd1 O3 2.6120(16) . y
Nd1 N3 2.940(3) . y
Nd1 N4 2.941(2) . y
Cu O1 1.9371(15) . y
Cu O2 1.9410(15) . y
Cu N2 1.9553(18) . y
Cu N1 1.9994(18) . y
O2 C18 1.326(2) . ?
O3 C2 1.379(3) . ?
O3 C19 1.443(3) . ?
O1 C1 1.330(2) . ?
O10 N4 1.272(3) . ?
O8 N4 1.267(3) . ?
O4 C17 1.382(3) . ?
O4 C20 1.448(3) . ?
O11 N5 1.260(3) . ?
O13 N5 1.281(3) . ?
N2 C12 1.288(3) . ?
N2 C11 1.475(3) . ?
N1 C7 1.289(3) . ?
N1 C8 1.497(3) . ?
N4 O9 1.219(3) . ?
N5 O12 1.225(3) . ?
C1 C6 1.399(3) . ?
C1 C2 1.411(3) . ?
C2 C3 1.381(3) . ?
O7 N3 1.262(5) . ?
O5 N3 1.258(5) . ?
C18 C13 1.405(3) . ?
C18 C17 1.415(3) . ?
C12 C13 1.441(3) . ?
C12 H12 0.9500 . ?
C14 C15 1.376(3) . ?
C14 C13 1.416(3) . ?
C14 H14 0.9500 . ?
C17 C16 1.375(3) . ?
C16 C15 1.401(3) . ?
C16 H16 0.9500 . ?
C7 C6 1.447(3) . ?
C7 H7 0.9500 . ?
C6 C5 1.416(3) . ?
C15 H15 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C11 C10 1.519(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C3 C4 1.396(4) . ?
C3 H3 0.9500 . ?
C5 C4 1.373(4) . ?
C5 H5 0.9500 . ?
C8 C9 1.508(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C9 1.524(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N3 O6A 1.279(10) . ?
N3 O6B 1.289(11) . ?
C4 H4 0.9500 . ?
O6A O6B 0.880(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
