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#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/76/7227601.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_7227601
loop_
_publ_author_name
'Ridenour, J. August'
'Carter, Korey P.'
'Butcher, Ray J.'
'Cahill, Christopher L.'
_publ_section_title
;
 RE-p-halobenzoic acid--terpyridine complexes, Part II: structural
 diversity, supramolecular assembly, and luminescence properties in a
 series of p-bromobenzoic acid rare-earth hybrid materials
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1172
_journal_paper_doi               10.1039/C6CE02355J
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C72 H50 Br6 N6 O14 Pr2'
_chemical_formula_weight         1984.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      52
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.1741(16)
_cell_length_b                   29.6104(19)
_cell_length_c                   9.5656(6)
_cell_measurement_reflns_used    59462
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.652
_cell_measurement_theta_min      4.758
_cell_volume                     7130.3(8)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Superflip (Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            55970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.367
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_min         1.375
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              Siemens
_exptl_absorpt_coefficient_mu    4.781
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (2015)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3856
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.116
_refine_diff_density_max         1.600
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0516P)²+35.8326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4815
_reflns_number_total             6552
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02355j2.cif
_cod_data_source_block           Complex_3Prime
_cod_depositor_comments
'Adding full bibliography for 7227579--7227602.cif.'
_cod_database_code               7227601
_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+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-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
C1 C 0.7334(3) 0.3279(2) -0.0190(7) 0.0440(16) Uani 1 1 d . . .
H1 H 0.7697 0.3225 -0.0268 0.053 Uiso 1 1 calc R U .
C2 C 0.7123(3) 0.3622(3) -0.0965(8) 0.057(2) Uani 1 1 d . . .
H2 H 0.7334 0.3796 -0.1553 0.068 Uiso 1 1 calc R U .
C3 C 0.6585(3) 0.3701(3) -0.0849(9) 0.066(2) Uani 1 1 d . . .
H3 H 0.6428 0.3937 -0.1341 0.079 Uiso 1 1 calc R U .
C4 C 0.6285(3) 0.3431(3) -0.0007(9) 0.057(2) Uani 1 1 d . . .
H4 H 0.5921 0.3479 0.0067 0.068 Uiso 1 1 calc R U .
C5 C 0.6523(2) 0.3085(2) 0.0738(7) 0.0349(14) Uani 1 1 d . . .
C6 C 0.6218(2) 0.27793(19) 0.1644(6) 0.0316(13) Uani 1 1 d . . .
C7 C 0.5667(2) 0.2773(2) 0.1588(7) 0.0400(15) Uani 1 1 d . . .
H7 H 0.5481 0.2949 0.0948 0.048 Uiso 1 1 calc R U .
C8 C 0.5410(3) 0.2500 0.2500 0.058(3) Uani 1 2 d S T P
H8 H 0.5041 0.2500 0.2500 0.070 Uiso 1 2 calc R U P
C9 C 0.7685(2) 0.1908(2) 0.0145(6) 0.0345(14) Uani 1 1 d . . .
C10 C 0.7851(2) 0.1506(2) -0.0711(6) 0.0337(13) Uani 1 1 d . . .
C11 C 0.8265(2) 0.1534(2) -0.1666(7) 0.0420(15) Uani 1 1 d . . .
H11 H 0.8435 0.1809 -0.1805 0.050 Uiso 1 1 calc R U .
C12 C 0.8430(3) 0.1158(3) -0.2416(8) 0.0492(17) Uani 1 1 d . . .
H12 H 0.8702 0.1180 -0.3069 0.059 Uiso 1 1 calc R U .
C13 C 0.8180(3) 0.0755(2) -0.2167(8) 0.0491(18) Uani 1 1 d . . .
C14 C 0.7773(3) 0.0718(2) -0.1212(8) 0.0485(17) Uani 1 1 d . . .
H14 H 0.7611 0.0440 -0.1052 0.058 Uiso 1 1 calc R U .
C15 C 0.7609(2) 0.1096(2) -0.0495(7) 0.0401(15) Uani 1 1 d . . .
H15 H 0.7332 0.1074 0.0143 0.048 Uiso 1 1 calc R U .
C16 C 0.8578(2) 0.1697(2) 0.2501(7) 0.0326(13) Uani 1 1 d . . .
C17 C 0.8521(2) 0.1195(2) 0.2319(7) 0.0349(14) Uani 1 1 d . . .
C18 C 0.8858(2) 0.0965(2) 0.1402(8) 0.0462(17) Uani 1 1 d . . .
H18 H 0.9119 0.1125 0.0922 0.055 Uiso 1 1 calc R U .
C19 C 0.8810(3) 0.0509(2) 0.1195(9) 0.056(2) Uani 1 1 d . . .
H19 H 0.9026 0.0358 0.0557 0.067 Uiso 1 1 calc R U .
C20 C 0.8428(3) 0.0278(2) 0.1976(10) 0.061(2) Uani 1 1 d . . .
C21 C 0.8092(3) 0.0492(2) 0.2865(10) 0.061(2) Uani 1 1 d . . .
H21 H 0.7836 0.0331 0.3358 0.074 Uiso 1 1 calc R U .
C22 C 0.8136(3) 0.0954(2) 0.3028(9) 0.0515(18) Uani 1 1 d . . .
H22 H 0.7904 0.1105 0.3623 0.062 Uiso 1 1 calc R U .
C23 C 0.9725(2) 0.3464(2) 0.0546(7) 0.0364(14) Uani 1 1 d . . .
C24 C 0.9845(2) 0.3930(2) 0.1098(7) 0.0384(15) Uani 1 1 d . . .
C25 C 1.0208(3) 0.3989(2) 0.2177(8) 0.0501(18) Uani 1 1 d . . .
H25 H 1.0395 0.3741 0.2511 0.060 Uiso 1 1 calc R U .
C26 C 1.0296(3) 0.4407(2) 0.2763(8) 0.055(2) Uani 1 1 d . . .
H26 H 1.0541 0.4446 0.3479 0.066 Uiso 1 1 calc R U .
C27 C 1.0008(3) 0.4764(2) 0.2251(8) 0.0529(19) Uani 1 1 d . . .
C28 C 0.9648(3) 0.4722(2) 0.1178(8) 0.0524(18) Uani 1 1 d . . .
H28 H 0.9460 0.4971 0.0851 0.063 Uiso 1 1 calc R U .
C29 C 0.9573(3) 0.4303(2) 0.0605(8) 0.0480(17) Uani 1 1 d . . .
H29 H 0.9334 0.4268 -0.0130 0.058 Uiso 1 1 calc R U .
C30 C 0.9825(3) 0.1770(2) -0.0324(7) 0.0417(16) Uani 1 1 d . . .
H30 H 0.9461 0.1822 -0.0370 0.050 Uiso 1 1 calc R U .
C31 C 1.0036(3) 0.1458(2) -0.1211(8) 0.0508(18) Uani 1 1 d . . .
H31 H 0.9823 0.1304 -0.1846 0.061 Uiso 1 1 calc R U .
C32 C 1.0583(3) 0.1378(2) -0.1140(9) 0.059(2) Uani 1 1 d . . .
H32 H 1.0741 0.1161 -0.1709 0.071 Uiso 1 1 calc R U .
C33 C 1.0884(3) 0.1624(2) -0.0213(8) 0.0503(18) Uani 1 1 d . . .
H33 H 1.1250 0.1580 -0.0167 0.060 Uiso 1 1 calc R U .
C34 C 1.0640(2) 0.1941(2) 0.0659(7) 0.0359(14) Uani 1 1 d . . .
C35 C 1.0947(2) 0.2231(2) 0.1619(6) 0.0366(15) Uani 1 1 d . . .
C36 C 1.1499(2) 0.2230(3) 0.1607(7) 0.0482(18) Uani 1 1 d . . .
H36 H 1.1674 0.2043 0.0979 0.058 Uiso 1 1 calc R U .
C37 C 1.1797(3) 0.2500 0.2500 0.041(2) Uani 1 2 d S T P
H37 H 1.2166 0.2500 0.2500 0.049 Uiso 1 2 calc R U P
N1 N 0.70521(18) 0.30155(17) 0.0679(5) 0.0355(12) Uani 1 1 d . . .
N2 N 0.6488(2) 0.2500 0.2500 0.0323(15) Uani 1 2 d S T P
N3 N 1.01099(18) 0.20084(16) 0.0617(5) 0.0348(11) Uani 1 1 d . . .
N4 N 1.0672(2) 0.2500 0.2500 0.0292(14) Uani 1 2 d S T P
O1 O 0.72804(15) 0.18668(14) 0.0920(4) 0.0394(10) Uani 1 1 d . . .
O2 O 0.79564(16) 0.22637(14) 0.0125(5) 0.0413(10) Uani 1 1 d . . .
O3 O 0.81909(15) 0.19096(14) 0.3036(5) 0.0377(10) Uani 1 1 d . . .
O4 O 0.89992(16) 0.18728(14) 0.2098(5) 0.0387(10) Uani 1 1 d . . .
O5 O 0.99537(15) 0.31369(13) 0.1147(5) 0.0369(10) Uani 1 1 d . . .
O6 O 0.9411(2) 0.34238(15) -0.0440(5) 0.0567(13) Uani 1 1 d . . .
OW1 O 0.9091(2) 0.25761(17) 0.0169(6) 0.0419(12) Uani 1 1 d . . .
Br1 Br 0.83940(4) 0.02262(3) -0.31583(13) 0.0838(3) Uani 1 1 d . . .
Br2 Br 0.83721(5) -0.03601(3) 0.1740(2) 0.1287(6) Uani 1 1 d . . .
Br3 Br 1.00878(4) 0.53407(3) 0.31249(12) 0.0825(3) Uani 1 1 d . . .
Pr1 Pr 0.96034(2) 0.2500 0.2500 0.02606(13) Uani 1 2 d S T P
Pr2 Pr 0.75588(2) 0.2500 0.2500 0.02702(13) Uani 1 2 d S T P
HW1A H 0.917(3) 0.286(2) -0.015(7) 0.05(2) Uiso 1 1 d . . .
HW1B H 0.884(3) 0.256(3) 0.027(10) 0.06(3) Uiso 1 1 d . . .
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'
Br Br -0.2901 2.4595 '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
N1 C1 C2 124.2(6) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
C1 C2 C3 117.8(7) . .
C1 C2 H2 121.1 . .
C3 C2 H2 121.1 . .
C4 C3 C2 119.4(7) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 119.9(7) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
N1 C5 C4 121.2(6) . .
N1 C5 C6 116.6(5) . .
C4 C5 C6 122.2(5) . .
N2 C6 C7 121.3(6) . .
N2 C6 C5 118.2(5) . .
C7 C6 C5 120.5(5) . .
C8 C7 C6 117.3(6) . .
C8 C7 H7 121.3 . .
C6 C7 H7 121.3 . .
C7 C8 C7 123.0(8) . 4
C7 C8 H8 118.5 . .
C7 C8 H8 118.5 4 .
O2 C9 O1 121.9(6) . .
O2 C9 C10 120.3(5) . .
O1 C9 C10 117.7(5) . .
O2 C9 Pr2 63.9(3) . .
O1 C9 Pr2 60.7(3) . .
C10 C9 Pr2 160.2(4) . .
C15 C10 C11 119.0(6) . .
C15 C10 C9 119.7(5) . .
C11 C10 C9 121.3(6) . .
C12 C11 C10 121.1(6) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C13 C12 C11 118.2(6) . .
C13 C12 H12 120.9 . .
C11 C12 H12 120.9 . .
C12 C13 C14 121.7(6) . .
C12 C13 Br1 119.9(5) . .
C14 C13 Br1 118.4(5) . .
C13 C14 C15 119.2(6) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C10 C15 C14 120.8(6) . .
C10 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
O4 C16 O3 124.9(6) . .
O4 C16 C17 117.4(5) . .
O3 C16 C17 117.7(5) . .
C22 C17 C18 118.9(6) . .
C22 C17 C16 121.4(6) . .
C18 C17 C16 119.8(6) . .
C19 C18 C17 121.2(7) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C18 C19 C20 117.8(7) . .
C18 C19 H19 121.1 . .
C20 C19 H19 121.1 . .
C21 C20 C19 122.3(7) . .
C21 C20 Br2 119.4(6) . .
C19 C20 Br2 118.2(6) . .
C20 C21 C22 118.9(7) . .
C20 C21 H21 120.5 . .
C22 C21 H21 120.5 . .
C17 C22 C21 120.8(7) . .
C17 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
O6 C23 O5 124.3(6) . .
O6 C23 C24 118.9(6) . .
O5 C23 C24 116.7(6) . .
C29 C24 C25 118.6(6) . .
C29 C24 C23 120.7(6) . .
C25 C24 C23 120.5(6) . .
C26 C25 C24 121.5(7) . .
C26 C25 H25 119.3 . .
C24 C25 H25 119.3 . .
C27 C26 C25 117.5(7) . .
C27 C26 H26 121.2 . .
C25 C26 H26 121.2 . .
C26 C27 C28 123.0(7) . .
C26 C27 Br3 118.5(6) . .
C28 C27 Br3 118.4(6) . .
C29 C28 C27 118.1(7) . .
C29 C28 H28 120.9 . .
C27 C28 H28 120.9 . .
C28 C29 C24 121.2(7) . .
C28 C29 H29 119.4 . .
C24 C29 H29 119.4 . .
N3 C30 C31 124.2(6) . .
N3 C30 H30 117.9 . .
C31 C30 H30 117.9 . .
C30 C31 C32 118.0(7) . .
C30 C31 H31 121.0 . .
C32 C31 H31 121.0 . .
C33 C32 C31 118.9(6) . .
C33 C32 H32 120.6 . .
C31 C32 H32 120.6 . .
C32 C33 C34 119.9(6) . .
C32 C33 H33 120.1 . .
C34 C33 H33 120.1 . .
N3 C34 C33 121.1(6) . .
N3 C34 C35 116.7(5) . .
C33 C34 C35 122.1(6) . .
N4 C35 C36 121.3(6) . .
N4 C35 C34 117.7(5) . .
C36 C35 C34 121.1(6) . .
C35 C36 C37 122.3(7) . .
C35 C36 H36 118.9 . .
C37 C36 H36 118.9 . .
C36 C37 C36 114.6(8) 4 .
C36 C37 H37 122.7 4 .
C36 C37 H37 122.7 . .
C1 N1 C5 117.3(5) . .
C1 N1 Pr2 119.2(4) . .
C5 N1 Pr2 122.5(4) . .
C6 N2 C6 119.4(7) 4 .
C6 N2 Pr2 120.3(3) 4 .
C6 N2 Pr2 120.3(3) . .
C34 N3 C30 117.9(5) . .
C34 N3 Pr1 122.6(4) . .
C30 N3 Pr1 119.1(4) . .
C35 N4 C35 118.4(7) . 4
C35 N4 Pr1 120.8(3) . .
C35 N4 Pr1 120.8(3) 4 .
C9 O1 Pr2 93.2(3) . .
C9 O2 Pr2 90.2(4) . .
C16 O3 Pr2 141.2(4) . .
C16 O4 Pr1 143.6(4) . .
C23 O5 Pr1 131.6(4) . .
Pr1 OW1 HW1A 105(4) . .
Pr1 OW1 HW1B 110(9) . .
HW1A OW1 HW1B 110(9) . .
O4 Pr1 O4 102.5(2) . 4
O4 Pr1 O5 136.82(15) . .
O4 Pr1 O5 73.80(14) 4 .
O4 Pr1 O5 73.79(14) . 4
O4 Pr1 O5 136.82(15) 4 4
O5 Pr1 O5 137.83(19) . 4
O4 Pr1 OW1 75.99(15) . 4
O4 Pr1 OW1 67.56(16) 4 4
O5 Pr1 OW1 134.57(15) . 4
O5 Pr1 OW1 69.93(16) 4 4
O4 Pr1 OW1 67.55(16) . .
O4 Pr1 OW1 75.99(15) 4 .
O5 Pr1 OW1 69.94(16) . .
O5 Pr1 OW1 134.57(15) 4 .
OW1 Pr1 OW1 120.2(3) 4 .
O4 Pr1 N3 146.12(15) . 4
O4 Pr1 N3 76.90(14) 4 4
O5 Pr1 N3 76.27(15) . 4
O5 Pr1 N3 83.70(14) 4 4
OW1 Pr1 N3 72.60(16) 4 4
OW1 Pr1 N3 141.27(16) . 4
O4 Pr1 N3 76.90(14) . .
O4 Pr1 N3 146.12(15) 4 .
O5 Pr1 N3 83.70(14) . .
O5 Pr1 N3 76.27(15) 4 .
OW1 Pr1 N3 141.27(16) 4 .
OW1 Pr1 N3 72.60(16) . .
N3 Pr1 N3 122.3(2) 4 .
O4 Pr1 N4 128.73(10) . .
O4 Pr1 N4 128.73(10) 4 .
O5 Pr1 N4 68.92(9) . .
O5 Pr1 N4 68.92(9) 4 .
OW1 Pr1 N4 119.91(13) 4 .
OW1 Pr1 N4 119.91(13) . .
N3 Pr1 N4 61.16(10) 4 .
N3 Pr1 N4 61.16(10) . .
O3 Pr2 O3 97.73(19) 4 .
O3 Pr2 O1 76.78(14) 4 4
O3 Pr2 O1 126.61(14) . 4
O3 Pr2 O1 126.61(14) 4 .
O3 Pr2 O1 76.78(14) . .
O1 Pr2 O1 147.54(18) 4 .
O3 Pr2 O2 75.76(14) 4 .
O3 Pr2 O2 74.65(14) . .
O1 Pr2 O2 147.36(14) 4 .
O1 Pr2 O2 51.31(13) . .
O3 Pr2 O2 74.65(14) 4 4
O3 Pr2 O2 75.76(14) . 4
O1 Pr2 O2 51.31(13) 4 4
O1 Pr2 O2 147.36(14) . 4
O2 Pr2 O2 134.32(18) . 4
O3 Pr2 N1 150.96(15) 4 4
O3 Pr2 N1 76.14(14) . 4
O1 Pr2 N1 84.24(15) 4 4
O1 Pr2 N1 80.25(15) . 4
O2 Pr2 N1 127.65(14) . 4
O2 Pr2 N1 76.33(14) 4 4
O3 Pr2 N1 76.14(14) 4 .
O3 Pr2 N1 150.96(15) . .
O1 Pr2 N1 80.25(15) 4 .
O1 Pr2 N1 84.25(15) . .
O2 Pr2 N1 76.33(14) . .
O2 Pr2 N1 127.65(14) 4 .
N1 Pr2 N1 122.3(2) 4 .
O3 Pr2 N2 131.13(10) 4 .
O3 Pr2 N2 131.13(10) . .
O1 Pr2 N2 73.77(9) 4 .
O1 Pr2 N2 73.77(9) . .
O2 Pr2 N2 112.84(9) . .
O2 Pr2 N2 112.84(9) 4 .
N1 Pr2 N2 61.16(10) 4 .
N1 Pr2 N2 61.16(10) . .
O3 Pr2 C9 101.66(16) 4 .
O3 Pr2 C9 69.66(15) . .
O1 Pr2 C9 163.71(15) 4 .
O1 Pr2 C9 26.10(15) . .
O2 Pr2 C9 25.93(15) . .
O2 Pr2 C9 144.44(14) 4 .
N1 Pr2 C9 102.57(17) 4 .
N1 Pr2 C9 83.63(16) . .
N2 Pr2 C9 96.35(12) . .
O3 Pr2 C9 69.66(15) 4 4
O3 Pr2 C9 101.66(16) . 4
O1 Pr2 C9 26.10(15) 4 4
O1 Pr2 C9 163.71(15) . 4
O2 Pr2 C9 144.44(14) . 4
O2 Pr2 C9 25.93(15) 4 4
N1 Pr2 C9 83.63(16) 4 4
N1 Pr2 C9 102.57(17) . 4
N2 Pr2 C9 96.35(12) . 4
C9 Pr2 C9 167.3(2) . 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.343(8) .
C1 C2 1.365(10) .
C1 H1 0.9300 .
C2 C3 1.378(10) .
C2 H2 0.9300 .
C3 C4 1.363(10) .
C3 H3 0.9300 .
C4 C5 1.385(9) .
C4 H4 0.9300 .
C5 N1 1.349(7) .
C5 C6 1.470(8) .
C6 N2 1.347(6) .
C6 C7 1.389(8) .
C7 C8 1.353(7) .
C7 H7 0.9300 .
C8 C7 1.353(7) 4
C8 H8 0.9300 .
C9 O2 1.256(7) .
C9 O1 1.265(7) .
C9 C10 1.504(8) .
C9 Pr2 2.872(6) .
C10 C15 1.372(8) .
C10 C11 1.389(9) .
C11 C12 1.387(9) .
C11 H11 0.9300 .
C12 C13 1.372(10) .
C12 H12 0.9300 .
C13 C14 1.377(10) .
C13 Br1 1.907(7) .
C14 C15 1.378(9) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O4 1.244(7) .
C16 O3 1.268(7) .
C16 C17 1.502(8) .
C17 C22 1.380(9) .
C17 C18 1.397(9) .
C18 C19 1.370(9) .
C18 H18 0.9300 .
C19 C20 1.397(11) .
C19 H19 0.9300 .
C20 C21 1.358(11) .
C20 Br2 1.907(7) .
C21 C22 1.382(10) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 O6 1.237(8) .
C23 O5 1.265(7) .
C23 C24 1.508(9) .
C24 C29 1.382(9) .
C24 C25 1.388(9) .
C25 C26 1.377(10) .
C25 H25 0.9300 .
C26 C27 1.370(11) .
C26 H26 0.9300 .
C27 C28 1.376(11) .
C27 Br3 1.912(7) .
C28 C29 1.369(9) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 N3 1.351(8) .
C30 C31 1.362(9) .
C30 H30 0.9300 .
C31 C32 1.399(10) .
C31 H31 0.9300 .
C32 C33 1.377(11) .
C32 H32 0.9300 .
C33 C34 1.397(9) .
C33 H33 0.9300 .
C34 N3 1.350(7) .
C34 C35 1.477(9) .
C35 N4 1.349(7) .
C35 C36 1.390(8) .
C36 C37 1.390(8) .
C36 H36 0.9300 .
C37 C36 1.390(8) 4
C37 H37 0.9300 .
N1 Pr2 2.644(5) .
N2 C6 1.347(6) 4
N2 Pr2 2.696(6) .
N3 Pr1 2.643(5) .
N4 C35 1.349(7) 4
N4 Pr1 2.691(6) .
O1 Pr2 2.508(4) .
O2 Pr2 2.579(4) .
O3 Pr2 2.419(4) .
O4 Pr1 2.431(4) .
O5 Pr1 2.452(4) .
OW1 Pr1 2.586(5) .
OW1 HW1A 0.93(7) .
OW1 HW1B 0.64(8) .
Pr1 O4 2.431(4) 4
Pr1 O5 2.452(4) 4
Pr1 OW1 2.586(5) 4
Pr1 N3 2.643(5) 4
Pr2 O3 2.419(4) 4
Pr2 O1 2.508(4) 4
Pr2 O2 2.579(4) 4
Pr2 N1 2.644(5) 4
Pr2 C9 2.872(6) 4
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168354436
