#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:17:34 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262684 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/02/7060215.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_7060215
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_moiety         'C23 H28 N4 O13 Pr Zn'
_chemical_formula_sum            'C23 H28 N4 O13 Pr Zn'
_chemical_formula_weight         774.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-02-15 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 112.009(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   12.110(5)
_cell_length_b                   23.722(5)
_cell_length_c                   11.489(5)
_cell_measurement_reflns_used    4593
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0963
_cell_measurement_theta_min      3.1973
_cell_volume                     3060.0(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    ORTEP-III
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0938
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14247
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.209
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       prism
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.876
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6252
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0663
_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)+(0.0144P)²+15.0651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1290
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4694
_reflns_number_total             6252
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04020g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7060214--7060223.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060215
_shelx_shelxl_version_number     2016/6
_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'
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
Pr1 Pr 0.80559(4) 0.14923(2) 0.68215(4) 0.04702(14) Uani 1 1 d . . . . .
Zn1 Zn 0.70892(8) 0.04005(4) 0.82522(9) 0.0505(3) Uani 1 1 d . . . . .
O1 O 0.9574(5) 0.1922(3) 0.9068(5) 0.0596(15) Uani 1 1 d . . . . .
O2 O 0.8502(5) 0.0963(2) 0.8726(5) 0.0549(14) Uani 1 1 d . . . . .
O3 O 0.7242(5) 0.0554(2) 0.6574(5) 0.0539(14) Uani 1 1 d . . . . .
O4 O 0.8335(5) 0.0779(3) 0.5080(5) 0.0591(15) Uani 1 1 d . . . . .
O5 O 1.0236(6) 0.1109(3) 0.7395(6) 0.0702(18) Uani 1 1 d . . . . .
O6 O 0.9884(5) 0.1940(3) 0.6640(5) 0.0630(16) Uani 1 1 d . . . . .
O7 O 1.1685(6) 0.1639(4) 0.7400(8) 0.108(3) Uani 1 1 d . . . . .
O8 O 0.7678(6) 0.1973(3) 0.4618(5) 0.0638(16) Uani 1 1 d . . . . .
O9 O 0.6179(5) 0.1549(3) 0.4801(5) 0.0664(17) Uani 1 1 d . . . . .
O10 O 0.6034(6) 0.1882(3) 0.2995(6) 0.090(2) Uani 1 1 d . . . . .
O11 O 0.5977(6) 0.0943(3) 0.8575(6) 0.0704(18) Uani 1 1 d . . . . .
O12 O 0.6411(5) 0.1634(3) 0.7497(6) 0.0638(16) Uani 1 1 d . . . . .
O13 O 0.7582(6) 0.2522(3) 0.6912(6) 0.0670(17) Uani 1 1 d . . . . .
N1 N 0.8099(7) -0.0057(3) 0.9796(7) 0.0558(19) Uani 1 1 d . . . . .
N2 N 0.5895(7) -0.0229(3) 0.7389(8) 0.066(2) Uani 1 1 d . . . . .
N3 N 1.0642(7) 0.1561(4) 0.7147(7) 0.067(2) Uani 1 1 d . . . . .
N4 N 0.6632(7) 0.1806(3) 0.4115(6) 0.0564(18) Uani 1 1 d . . . . .
C1 C 0.9280(7) 0.1063(4) 0.9877(7) 0.052(2) Uani 1 1 d . . . . .
C2 C 0.9892(7) 0.1579(4) 1.0107(7) 0.055(2) Uani 1 1 d . . . . .
C3 C 1.0724(8) 0.1720(5) 1.1278(8) 0.073(3) Uani 1 1 d . . . . .
H3 H 1.111135 0.206620 1.141884 0.087 Uiso 1 1 calc R U . . .
C4 C 1.0961(9) 0.1324(5) 1.2240(9) 0.081(3) Uani 1 1 d . . . . .
H4 H 1.151300 0.140980 1.303473 0.097 Uiso 1 1 calc R U . . .
C5 C 1.0418(8) 0.0827(5) 1.2044(8) 0.068(3) Uani 1 1 d . . . . .
H5 H 1.061956 0.057067 1.270298 0.082 Uiso 1 1 calc R U . . .
C6 C 0.9540(7) 0.0674(4) 1.0868(7) 0.054(2) Uani 1 1 d . . . . .
C7 C 0.8992(8) 0.0135(5) 1.0709(8) 0.061(3) Uani 1 1 d . . . . .
H7 H 0.933558 -0.011493 1.136943 0.074 Uiso 1 1 calc R U . . .
C8A C 0.7854(18) -0.0589(12) 1.001(2) 0.050(4) Uani 0.507(13) 1 d D U P A 1
H8A1 H 0.849985 -0.072827 1.074239 0.060 Uiso 0.507(13) 1 calc R U P A 1
H8A2 H 0.783115 -0.081878 0.929809 0.060 Uiso 0.507(13) 1 calc R U P A 1
C9A C 0.6675(19) -0.0669(19) 1.020(2) 0.071(5) Uani 0.507(13) 1 d D U P A 1
H9A1 H 0.680326 -0.095239 1.085070 0.085 Uiso 0.507(13) 1 calc R U P A 1
H9A2 H 0.649142 -0.031831 1.052521 0.085 Uiso 0.507(13) 1 calc R U P A 1
C10A C 0.5608(17) -0.0839(8) 0.9091(19) 0.077(4) Uani 0.507(13) 1 d D U P A 1
H10A H 0.582639 -0.115864 0.869694 0.092 Uiso 0.507(13) 1 calc R U P A 1
H10B H 0.499896 -0.096560 0.938840 0.092 Uiso 0.507(13) 1 calc R U P A 1
C11A C 0.508(3) -0.0405(18) 0.812(2) 0.067(5) Uani 0.507(13) 1 d D U P A 1
H11A H 0.491148 -0.007307 0.852022 0.081 Uiso 0.507(13) 1 calc R U P A 1
H11B H 0.433028 -0.054539 0.752657 0.081 Uiso 0.507(13) 1 calc R U P A 1
C8B C 0.7609(19) -0.0701(12) 0.967(2) 0.050(4) Uani 0.493(13) 1 d D . P A 2
H8B1 H 0.745227 -0.083703 0.882591 0.060 Uiso 0.493(13) 1 calc R U P A 2
H8B2 H 0.821734 -0.093989 1.025088 0.060 Uiso 0.493(13) 1 calc R U P A 2
C9B C 0.6460(19) -0.0744(19) 0.995(2) 0.071(5) Uani 0.493(13) 1 d D . P A 2
H9B1 H 0.621061 -0.113567 0.985842 0.085 Uiso 0.493(13) 1 calc R U P A 2
H9B2 H 0.665010 -0.063936 1.081631 0.085 Uiso 0.493(13) 1 calc R U P A 2
C10B C 0.5438(17) -0.0399(9) 0.9158(19) 0.077(4) Uani 0.493(13) 1 d D . P A 2
H10C H 0.564160 -0.000584 0.935981 0.092 Uiso 0.493(13) 1 calc R U P A 2
H10D H 0.476932 -0.048356 0.939907 0.092 Uiso 0.493(13) 1 calc R U P A 2
C11B C 0.503(3) -0.0463(19) 0.778(2) 0.067(5) Uani 0.493(13) 1 d D . P A 2
H11C H 0.492562 -0.085895 0.755682 0.081 Uiso 0.493(13) 1 calc R U P A 2
H11D H 0.427835 -0.027187 0.737456 0.081 Uiso 0.493(13) 1 calc R U P A 2
C12 C 0.5837(8) -0.0469(4) 0.6393(10) 0.072(3) Uani 1 1 d . . . B 2
H12 H 0.528697 -0.076027 0.611212 0.087 Uiso 1 1 calc R U . B 2
C13 C 0.6537(8) -0.0342(4) 0.5617(8) 0.061(2) Uani 1 1 d . . . B 2
C14 C 0.6546(11) -0.0729(5) 0.4722(10) 0.092(4) Uani 1 1 d . . . B 2
H14 H 0.611235 -0.106071 0.462589 0.111 Uiso 1 1 calc R U . B 2
C15 C 0.7181(13) -0.0633(5) 0.3974(11) 0.102(4) Uani 1 1 d . . . B 2
H15 H 0.718410 -0.090257 0.338713 0.122 Uiso 1 1 calc R U . B 2
C16 C 0.7806(10) -0.0147(5) 0.4084(9) 0.082(3) Uani 1 1 d . . . B 2
H16 H 0.824503 -0.009055 0.358117 0.099 Uiso 1 1 calc R U . B 2
C17 C 0.7799(8) 0.0259(4) 0.4921(7) 0.058(2) Uani 1 1 d . . . B 2
C18 C 0.7165(7) 0.0158(4) 0.5730(7) 0.051(2) Uani 1 1 d . . . B 2
C19 C 1.0229(9) 0.2444(4) 0.9193(8) 0.071(3) Uani 1 1 d . . . C 2
H19A H 0.992947 0.264586 0.841329 0.106 Uiso 1 1 calc R U . C 2
H19B H 1.013400 0.266948 0.984298 0.106 Uiso 1 1 calc R U . C 2
H19C H 1.105798 0.236124 0.940704 0.106 Uiso 1 1 calc R U . C 2
C20 C 0.9033(9) 0.0896(5) 0.4342(8) 0.078(3) Uani 1 1 d . . . D 2
H20A H 0.936195 0.126834 0.452935 0.117 Uiso 1 1 calc R U . D 2
H20B H 0.966719 0.062592 0.453401 0.117 Uiso 1 1 calc R U . D 2
H20C H 0.853799 0.087194 0.346657 0.117 Uiso 1 1 calc R U . D 2
C21 C 0.5843(8) 0.1425(4) 0.8108(9) 0.067(3) Uani 1 1 d . . . E 2
C22 C 0.4923(10) 0.1800(5) 0.8306(11) 0.097(4) Uani 1 1 d . . . E 2
H22A H 0.490443 0.215637 0.790477 0.145 Uiso 1 1 calc R U . E 2
H22B H 0.415463 0.162415 0.795111 0.145 Uiso 1 1 calc R U . E 2
H22C H 0.512543 0.185708 0.918928 0.145 Uiso 1 1 calc R U . E 2
C23 C 0.7701(12) 0.3017(6) 0.6314(12) 0.123(5) Uani 1 1 d . . . F 2
H23A H 0.739837 0.332917 0.663607 0.184 Uiso 1 1 calc R U . F 2
H23B H 0.852681 0.307950 0.646534 0.184 Uiso 1 1 calc R U . F 2
H23C H 0.725993 0.298301 0.542695 0.184 Uiso 1 1 calc R U . F 2
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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
O2 Pr1 O3 64.31(18) . . ?
O2 Pr1 O12 73.21(19) . . ?
O3 Pr1 O12 79.4(2) . . ?
O2 Pr1 O13 116.49(19) . . ?
O3 Pr1 O13 144.2(2) . . ?
O12 Pr1 O13 67.9(2) . . ?
O2 Pr1 O6 112.90(19) . . ?
O3 Pr1 O6 135.2(2) . . ?
O12 Pr1 O6 145.0(2) . . ?
O13 Pr1 O6 79.4(2) . . ?
O2 Pr1 O9 132.08(19) . . ?
O3 Pr1 O9 75.98(19) . . ?
O12 Pr1 O9 74.1(2) . . ?
O13 Pr1 O9 81.3(2) . . ?
O6 Pr1 O9 114.05(19) . . ?
O2 Pr1 O5 74.30(19) . . ?
O3 Pr1 O5 92.2(2) . . ?
O12 Pr1 O5 146.9(2) . . ?
O13 Pr1 O5 123.2(2) . . ?
O6 Pr1 O5 48.7(2) . . ?
O9 Pr1 O5 135.10(19) . . ?
O2 Pr1 O8 173.0(2) . . ?
O3 Pr1 O8 111.57(19) . . ?
O12 Pr1 O8 112.21(19) . . ?
O13 Pr1 O8 70.27(19) . . ?
O6 Pr1 O8 65.50(19) . . ?
O9 Pr1 O8 48.61(18) . . ?
O5 Pr1 O8 100.7(2) . . ?
O2 Pr1 O4 107.17(19) . . ?
O3 Pr1 O4 59.94(17) . . ?
O12 Pr1 O4 131.5(2) . . ?
O13 Pr1 O4 136.23(18) . . ?
O6 Pr1 O4 81.26(19) . . ?
O9 Pr1 O4 71.48(19) . . ?
O5 Pr1 O4 65.32(18) . . ?
O8 Pr1 O4 65.99(19) . . ?
O2 Pr1 O1 59.64(19) . . ?
O3 Pr1 O1 123.71(18) . . ?
O12 Pr1 O1 89.34(19) . . ?
O13 Pr1 O1 71.6(2) . . ?
O6 Pr1 O1 67.90(18) . . ?
O9 Pr1 O1 152.05(19) . . ?
O5 Pr1 O1 68.73(19) . . ?
O8 Pr1 O1 123.58(19) . . ?
O4 Pr1 O1 134.04(17) . . ?
O2 Pr1 N3 92.7(2) . . ?
O3 Pr1 N3 115.1(2) . . ?
O12 Pr1 N3 153.5(2) . . ?
O13 Pr1 N3 100.6(2) . . ?
O6 Pr1 N3 24.3(2) . . ?
O9 Pr1 N3 129.38(19) . . ?
O5 Pr1 N3 24.5(2) . . ?
O8 Pr1 N3 84.0(2) . . ?
O4 Pr1 N3 73.6(2) . . ?
O1 Pr1 N3 64.19(18) . . ?
O2 Pr1 Zn1 35.41(13) . . ?
O3 Pr1 Zn1 34.54(12) . . ?
O12 Pr1 Zn1 59.36(14) . . ?
O13 Pr1 Zn1 125.24(13) . . ?
O6 Pr1 Zn1 143.72(15) . . ?
O9 Pr1 Zn1 97.17(14) . . ?
O5 Pr1 Zn1 96.18(16) . . ?
O8 Pr1 Zn1 142.93(14) . . ?
O4 Pr1 Zn1 92.32(13) . . ?
O1 Pr1 Zn1 93.27(13) . . ?
N3 Pr1 Zn1 119.79(18) . . ?
O11 Zn1 O3 111.5(2) . . ?
O11 Zn1 N1 114.0(3) . . ?
O3 Zn1 N1 132.7(2) . . ?
O11 Zn1 N2 99.0(3) . . ?
O3 Zn1 N2 88.3(3) . . ?
N1 Zn1 N2 96.7(3) . . ?
O11 Zn1 O2 94.8(2) . . ?
O3 Zn1 O2 77.0(2) . . ?
N1 Zn1 O2 87.0(3) . . ?
N2 Zn1 O2 162.7(3) . . ?
O11 Zn1 Pr1 88.72(18) . . ?
O3 Zn1 Pr1 42.03(15) . . ?
N1 Zn1 Pr1 127.1(2) . . ?
N2 Zn1 Pr1 127.6(2) . . ?
O2 Zn1 Pr1 42.16(14) . . ?
C2 O1 C19 117.0(7) . . ?
C2 O1 Pr1 117.9(5) . . ?
C19 O1 Pr1 124.1(5) . . ?
C1 O2 Zn1 125.8(5) . . ?
C1 O2 Pr1 130.3(5) . . ?
Zn1 O2 Pr1 102.4(2) . . ?
C18 O3 Zn1 123.9(5) . . ?
C18 O3 Pr1 130.8(5) . . ?
Zn1 O3 Pr1 103.4(2) . . ?
C17 O4 C20 116.8(7) . . ?
C17 O4 Pr1 118.0(4) . . ?
C20 O4 Pr1 125.1(6) . . ?
N3 O5 Pr1 95.1(5) . . ?
N3 O6 Pr1 99.8(5) . . ?
N4 O8 Pr1 95.1(4) . . ?
N4 O9 Pr1 98.3(5) . . ?
C21 O11 Zn1 120.0(6) . . ?
C21 O12 Pr1 144.7(6) . . ?
C23 O13 Pr1 136.7(7) . . ?
C7 N1 C8A 111.4(12) . . ?
C7 N1 C8B 125.3(11) . . ?
C7 N1 Zn1 124.7(6) . . ?
C8A N1 Zn1 123.7(11) . . ?
C8B N1 Zn1 110.0(10) . . ?
C12 N2 C11B 108.7(17) . . ?
C12 N2 Zn1 123.9(7) . . ?
C11B N2 Zn1 127.4(17) . . ?
C11A N2 Zn1 113.7(15) . . ?
O7 N3 O5 122.8(9) . . ?
O7 N3 O6 121.5(10) . . ?
O5 N3 O6 115.7(8) . . ?
O7 N3 Pr1 171.4(7) . . ?
O5 N3 Pr1 60.4(4) . . ?
O6 N3 Pr1 55.8(4) . . ?
O10 N4 O8 122.5(8) . . ?
O10 N4 O9 119.8(8) . . ?
O8 N4 O9 117.7(7) . . ?
O2 C1 C2 118.1(7) . . ?
O2 C1 C6 123.3(9) . . ?
C2 C1 C6 118.6(8) . . ?
O1 C2 C3 124.5(9) . . ?
O1 C2 C1 113.4(7) . . ?
C3 C2 C1 122.2(9) . . ?
C2 C3 C4 117.8(10) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C5 C4 C3 121.4(9) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 122.5(9) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C7 122.3(8) . . ?
C1 C6 C5 117.5(9) . . ?
C7 C6 C5 120.1(8) . . ?
N1 C7 C6 129.7(8) . . ?
N1 C7 H7 115.1 . . ?
C6 C7 H7 115.1 . . ?
N1 C8A C9A 115(2) . . ?
N1 C8A H8A1 108.5 . . ?
C9A C8A H8A1 108.5 . . ?
N1 C8A H8A2 108.5 . . ?
C9A C8A H8A2 108.5 . . ?
H8A1 C8A H8A2 107.5 . . ?
C10A C9A C8A 117.4(19) . . ?
C10A C9A H9A1 108.0 . . ?
C8A C9A H9A1 108.0 . . ?
C10A C9A H9A2 108.0 . . ?
C8A C9A H9A2 108.0 . . ?
H9A1 C9A H9A2 107.2 . . ?
C11A C10A C9A 117(2) . . ?
C11A C10A H10A 108.1 . . ?
C9A C10A H10A 108.1 . . ?
C11A C10A H10B 108.1 . . ?
C9A C10A H10B 108.1 . . ?
H10A C10A H10B 107.3 . . ?
C10A C11A N2 114(3) . . ?
C10A C11A H11A 108.7 . . ?
N2 C11A H11A 108.7 . . ?
C10A C11A H11B 108.7 . . ?
N2 C11A H11B 108.7 . . ?
H11A C11A H11B 107.6 . . ?
C9B C8B N1 112(2) . . ?
C9B C8B H8B1 109.3 . . ?
N1 C8B H8B1 109.3 . . ?
C9B C8B H8B2 109.3 . . ?
N1 C8B H8B2 109.3 . . ?
H8B1 C8B H8B2 107.9 . . ?
C10B C9B C8B 117(2) . . ?
C10B C9B H9B1 108.1 . . ?
C8B C9B H9B1 108.1 . . ?
C10B C9B H9B2 108.1 . . ?
C8B C9B H9B2 108.1 . . ?
H9B1 C9B H9B2 107.3 . . ?
C9B C10B C11B 118(2) . . ?
C9B C10B H10C 107.9 . . ?
C11B C10B H10C 107.9 . . ?
C9B C10B H10D 107.9 . . ?
C11B C10B H10D 107.9 . . ?
H10C C10B H10D 107.2 . . ?
N2 C11B C10B 108(3) . . ?
N2 C11B H11C 110.0 . . ?
C10B C11B H11C 110.0 . . ?
N2 C11B H11D 110.0 . . ?
C10B C11B H11D 110.0 . . ?
H11C C11B H11D 108.4 . . ?
N2 C12 C13 127.6(9) . . ?
N2 C12 H12 116.2 . . ?
C13 C12 H12 116.2 . . ?
C14 C13 C18 118.7(10) . . ?
C14 C13 C12 118.8(10) . . ?
C18 C13 C12 122.5(8) . . ?
C15 C14 C13 121.4(11) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 120.4(11) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 121.0(11) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 O4 126.8(9) . . ?
C16 C17 C18 119.2(10) . . ?
O4 C17 C18 114.0(7) . . ?
O3 C18 C13 124.0(8) . . ?
O3 C18 C17 116.6(8) . . ?
C13 C18 C17 119.4(8) . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
O11 C21 O12 126.3(9) . . ?
O11 C21 C22 117.4(9) . . ?
O12 C21 C22 116.3(9) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O13 C23 H23A 109.5 . . ?
O13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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
Pr1 O2 2.403(5) . ?
Pr1 O3 2.407(5) . ?
Pr1 O12 2.416(5) . ?
Pr1 O13 2.521(6) . ?
Pr1 O6 2.533(6) . ?
Pr1 O9 2.573(6) . ?
Pr1 O5 2.632(6) . ?
Pr1 O8 2.655(6) . ?
Pr1 O4 2.737(6) . ?
Pr1 O1 2.743(6) . ?
Pr1 N3 3.016(8) . ?
Pr1 Zn1 3.4961(12) . ?
Zn1 O11 1.996(6) . ?
Zn1 O3 2.038(5) . ?
Zn1 N1 2.047(7) . ?
Zn1 N2 2.056(8) . ?
Zn1 O2 2.074(6) . ?
O1 C2 1.374(9) . ?
O1 C19 1.448(10) . ?
O2 C1 1.326(9) . ?
O3 C18 1.329(9) . ?
O4 C17 1.373(11) . ?
O4 C20 1.431(9) . ?
O5 N3 1.256(10) . ?
O6 N3 1.261(9) . ?
O7 N3 1.200(9) . ?
O8 N4 1.244(9) . ?
O9 N4 1.272(8) . ?
O10 N4 1.230(8) . ?
O11 C21 1.246(11) . ?
O12 C21 1.255(10) . ?
O13 C23 1.395(14) . ?
N1 C7 1.276(11) . ?
N1 C8A 1.34(3) . ?
N1 C8B 1.63(3) . ?
N2 C12 1.256(12) . ?
N2 C11B 1.40(4) . ?
N2 C11A 1.58(4) . ?
C1 C2 1.404(12) . ?
C1 C6 1.407(11) . ?
C2 C3 1.387(11) . ?
C3 C4 1.395(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.327(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.419(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.419(13) . ?
C7 H7 0.9300 . ?
C8A C9A 1.539(16) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C10A 1.49(2) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.47(2) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C8B C9B 1.544(16) . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B C10B 1.48(2) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C11B 1.48(2) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12 C13 1.473(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(13) . ?
C13 C18 1.390(12) . ?
C14 C15 1.370(16) . ?
C14 H14 0.9300 . ?
C15 C16 1.359(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.429(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.507(12) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
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
C8A H8A1 O5 0.97 2.30 3.26(3) 169.8 3_757
C10B H10C O11 0.97 2.51 3.37(2) 146.7 .
C12 H12 O9 0.93 2.52 3.450(12) 175.7 3_656
C19 H19B O6 0.96 2.38 3.331(11) 168.9 4_566
C22 H22A O10 0.96 2.64 3.476(14) 145.4 4_566
C8A H8A1 O5 0.97 2.30 3.26(3) 169.8 3_757
C10B H10C O11 0.97 2.51 3.37(2) 146.7 .
C12 H12 O9 0.93 2.52 3.450(12) 175.7 3_656
C19 H19B O6 0.96 2.38 3.331(11) 168.9 4_566
C22 H22A O10 0.96 2.64 3.476(14) 145.4 4_566
