#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:31:17 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229885 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/61/7046106.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_7046106
loop_
_publ_author_name
'Sorg, Jens R.'
'Wehner, Tobias'
'Matthes, Philipp R.'
'Sure, Rebecca'
'Grimme, Stefan'
'Heine, Johanna'
'Müller-Buschbaum, Klaus'
_publ_section_title
;
 Bismuth as a versatile cation for luminescence in coordination polymers
 from BiX₃/4,4'-bipy: understanding of photophysics by quantum
 chemical calculations and structural parallels to lanthanides.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7669
_journal_page_last               7681
_journal_paper_doi               10.1039/c8dt00642c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C15 H12 Cl4 N3 Pr, C5 H6 N, C10 H8 N2'
_chemical_formula_sum            'C30 H26 Cl4 N6 Pr'
_chemical_formula_weight         753.28
_chemical_name_systematic
; 
Bis(pyridinium)-catena-[tris(μ-(4,4'-bipyridyl-N,N')tetrachloropraseodymate 4,4'-bipyridine solvate]
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-03-28 deposited with the CCDC.
2018-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.75(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8374(18)
_cell_length_b                   20.136(4)
_cell_length_c                   17.364(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.31
_cell_volume                     3086.4(11)
_computing_cell_refinement       'SAINT+ ver. 7.68 (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'SAINT+ ver. 7.68 (Bruker AXS)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37589
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.158
_diffrn_reflns_theta_min         1.550
_exptl_absorpt_coefficient_mu    1.956
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Bruker SADABS, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         6808
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0340P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4813
_reflns_number_total             6808
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00642c2.cif
_cod_data_source_block           compound10
_cod_depositor_comments
'Adding full bibliography for 7046099--7046109.cif.'
_cod_database_code               7046106
_shelx_shelxl_version_number     2018/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim C1A \\sim C2A \\sim C3 \\sim C4A \\sim C5A: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008
N1 \\sim C1B \\sim C2B \\sim C3 \\sim C4B \\sim C5B: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008
N3 \\sim C11A \\sim C12A \\sim C13 \\sim C14A \\sim C15A: within 2A with sigma
of 0.004 and sigma for terminal atoms of 0.008
N3 \\sim C11B \\sim C12B \\sim C13 \\sim C14B \\sim C15B: within 2A with sigma
of 0.004 and sigma for terminal atoms of 0.008
N2 \\sim C6A \\sim C7A \\sim C8 \\sim C9A \\sim C10A: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008
N2 \\sim C6B \\sim C7B \\sim C8 \\sim C9B \\sim C10B: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008
N5 \\sim C21A \\sim C22A \\sim C23 \\sim C24A \\sim C25A: within 2A with sigma
of 0.004 and sigma for terminal atoms of 0.008
N5 \\sim C21B \\sim C22B \\sim C23 \\sim C24B \\sim C25B: within 2A with sigma
of 0.004 and sigma for terminal atoms of 0.008
N6 \\sim C26A \\sim C27A \\sim C28 \\sim C29A \\sim C30A: within 2A with sigma
of 0.004 and sigma for terminal atoms of 0.008
N6 \\sim C26B \\sim C27B \\sim C28 \\sim C29B \\sim C30B: within 2A with sigma
of 0.004 and sigma for terminal atoms of 0.008
N4 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008
3. Others
 Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(H22B)=Sof(C24B)=Sof(H24B)=Sof(C25B)=
 Sof(H25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27B)=Sof(C29B)=Sof(H29B)=
 Sof(C30B)=Sof(H30B)=1-FVAR(1)
 Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=
 Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=FVAR(1)
 Sof(C2A)=Sof(C1B)=Sof(H1B)=Sof(H2B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=1-
 FVAR(2)
 Sof(C1A)=Sof(H1A)=Sof(H2A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C2B)=FVAR(2)
 Sof(C10A)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C9B)=Sof(H9B)=Sof(H10B)=1-
 FVAR(3)
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C9A)=Sof(H9A)=Sof(H10A)=Sof(C10B)=
 FVAR(3)
 Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=
 Sof(H15B)=1-FVAR(4)
 Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=
 Sof(H15A)=FVAR(4)
4.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C20(H20), C16(H16), C17(H17), C19(H19), C18(H18), C21A(H21A),
 C22A(H22A), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C29A(H29A),
 C30A(H30A), C21B(H21B), C22B(H22B), C24B(H24B), C25B(H25B), C26B(H26B),
 C27B(H27B), C29B(H29B), C30B(H30B), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A),
 C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), C6A(H6A), C7A(H7A), C9A(H9A),
 C10A(H10A), C6B(H6B), C7B(H7B), C9B(H9B), C10B(H10B), C11A(H11A), C12A(H12A),
 C14A(H14A), C15A(H15A), C11B(H11B), C12B(H12B), C14B(H14B), C15B(H15B)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.51875(3) 0.80253(2) 0.85004(2) 0.01714(7) Uani 1 1 d . . . . .
Cl3 Cl 0.34417(12) 0.70792(6) 0.92038(6) 0.0248(3) Uani 1 1 d . . . . .
Cl1 Cl 0.59695(14) 0.87957(6) 0.72788(7) 0.0308(3) Uani 1 1 d . . . . .
Cl2 Cl 0.33251(14) 0.89102(6) 0.91685(7) 0.0342(3) Uani 1 1 d . . . . .
Cl4 Cl 0.65325(12) 0.70376(6) 0.77025(6) 0.0253(2) Uani 1 1 d . . . . .
N2 N 0.7067(4) 0.74965(18) 0.9562(2) 0.0230(8) Uani 1 1 d . U . . .
N3 N 0.2905(4) 0.78468(18) 0.7486(2) 0.0219(8) Uani 1 1 d . U . . .
N1 N 0.7256(4) 0.88999(18) 0.9127(2) 0.0274(8) Uani 1 1 d . U . . .
C13 C 0.0566(5) 0.7708(2) 0.6345(2) 0.0203(8) Uani 1 1 d . U . . .
C3 C 0.9435(5) 0.9762(2) 0.9822(3) 0.0272(9) Uani 1 1 d . U . . .
C8 C 0.9357(5) 0.7357(2) 1.0726(2) 0.0213(9) Uani 1 1 d . U . . .
N4 N 0.5268(5) 1.0492(2) 0.7385(2) 0.0416(10) Uani 1 1 d . U . . .
H4 H 0.478248 1.037621 0.695186 0.050 Uiso 1 1 calc R . . . .
C20 C 0.6431(7) 1.0905(3) 0.7356(3) 0.0450(11) Uani 1 1 d . U . . .
H20 H 0.671809 1.107267 0.687320 0.054 Uiso 1 1 calc R . . . .
C23 C 0.9019(6) 1.0072(3) 0.6056(3) 0.0364(10) Uani 1 1 d . U . . .
N5 N 1.1090(5) 1.0227(2) 0.7337(3) 0.0459(10) Uani 1 1 d . U . . .
C16 C 0.4808(7) 1.0248(3) 0.8043(3) 0.0459(12) Uani 1 1 d . U . . .
H16 H 0.396758 0.995374 0.804190 0.055 Uiso 1 1 calc R . . . .
C17 C 0.5539(7) 1.0420(3) 0.8719(3) 0.0499(12) Uani 1 1 d . U . . .
H17 H 0.521312 1.024531 0.919139 0.060 Uiso 1 1 calc R . . . .
C19 C 0.7221(7) 1.1090(3) 0.8017(3) 0.0529(12) Uani 1 1 d . U . . .
H19 H 0.806987 1.137775 0.800063 0.063 Uiso 1 1 calc R . . . .
N6 N 0.6118(5) 0.9798(2) 0.4032(3) 0.0389(9) Uani 1 1 d . U . . .
C28 C 0.7973(6) 0.9987(2) 0.5370(3) 0.0344(10) Uani 1 1 d . U . . .
C18 C 0.6746(7) 1.0844(3) 0.8717(3) 0.0519(12) Uani 1 1 d . U . . .
H18 H 0.725705 1.097104 0.918767 0.062 Uiso 1 1 calc R . . . .
C21A C 1.0243(15) 0.9621(8) 0.7129(9) 0.0400(18) Uani 0.483(9) 1 d . U P A 1
H21A H 1.041570 0.924663 0.745524 0.048 Uiso 0.483(9) 1 calc R . P A 1
C22A C 0.9221(14) 0.9537(7) 0.6511(9) 0.0368(18) Uani 0.483(9) 1 d . U P A 1
H22A H 0.869836 0.913086 0.641393 0.044 Uiso 0.483(9) 1 calc R . P A 1
C24A C 0.9698(15) 1.0636(7) 0.6132(8) 0.0366(18) Uani 0.483(9) 1 d . U P A 1
H24A H 0.951782 1.099048 0.577881 0.044 Uiso 0.483(9) 1 calc R . P A 1
C25A C 1.0713(15) 1.0690(7) 0.6765(8) 0.0396(18) Uani 0.483(9) 1 d . U P A 1
H25A H 1.122380 1.110368 0.681526 0.048 Uiso 0.483(9) 1 calc R . P A 1
C26A C 0.6198(15) 1.0373(6) 0.4290(7) 0.0353(17) Uani 0.483(9) 1 d . U P A 1
H26A H 0.565204 1.072770 0.404578 0.042 Uiso 0.483(9) 1 calc R . P A 1
C27A C 0.7110(15) 1.0475(6) 0.4944(7) 0.0346(17) Uani 0.483(9) 1 d . U P A 1
H27A H 0.717297 1.091801 0.513193 0.041 Uiso 0.483(9) 1 calc R . P A 1
C29A C 0.7664(13) 0.9334(6) 0.4965(7) 0.0353(17) Uani 0.483(9) 1 d . U P A 1
H29A H 0.811710 0.894467 0.518151 0.042 Uiso 0.483(9) 1 calc R . P A 1
C30A C 0.6764(13) 0.9273(6) 0.4300(7) 0.0360(17) Uani 0.483(9) 1 d . U P A 1
H30A H 0.662753 0.885584 0.404948 0.043 Uiso 0.483(9) 1 calc R . P A 1
C21B C 1.0802(14) 0.9666(8) 0.7096(8) 0.0416(18) Uani 0.517(9) 1 d . U P A 2
H21B H 1.129224 0.929733 0.734107 0.050 Uiso 0.517(9) 1 calc R . P A 2
C22B C 0.9797(14) 0.9554(7) 0.6485(9) 0.0379(17) Uani 0.517(9) 1 d . U P A 2
H22B H 0.960307 0.910658 0.633561 0.045 Uiso 0.517(9) 1 calc R . P A 2
C24B C 0.9498(14) 1.0724(7) 0.6421(7) 0.0372(17) Uani 0.517(9) 1 d . U P A 2
H24B H 0.909335 1.112203 0.620207 0.045 Uiso 0.517(9) 1 calc R . P A 2
C25B C 1.0491(14) 1.0771(7) 0.7054(7) 0.0410(17) Uani 0.517(9) 1 d . U P A 2
H25B H 1.073425 1.118963 0.727918 0.049 Uiso 0.517(9) 1 calc R . P A 2
C26B C 0.6900(14) 1.0387(6) 0.4231(7) 0.0364(17) Uani 0.517(9) 1 d . U P A 2
H26B H 0.677968 1.074456 0.387647 0.044 Uiso 0.517(9) 1 calc R . P A 2
C27B C 0.7820(14) 1.0505(6) 0.4880(7) 0.0343(16) Uani 0.517(9) 1 d . U P A 2
H27B H 0.830926 1.091949 0.497523 0.041 Uiso 0.517(9) 1 calc R . P A 2
C29B C 0.7256(12) 0.9431(5) 0.5307(7) 0.0336(16) Uani 0.517(9) 1 d . U P A 2
H29B H 0.733908 0.909892 0.569557 0.040 Uiso 0.517(9) 1 calc R . P A 2
C30B C 0.6363(13) 0.9348(5) 0.4643(7) 0.0352(16) Uani 0.517(9) 1 d . U P A 2
H30B H 0.584910 0.893436 0.459140 0.042 Uiso 0.517(9) 1 calc R . P A 2
C1A C 0.728(2) 0.9048(10) 0.9914(11) 0.0284(17) Uani 0.55(5) 1 d . U P B 3
H1A H 0.652446 0.885983 1.021818 0.034 Uiso 0.55(5) 1 calc R . P B 3
C2A C 0.835(2) 0.9453(11) 1.0265(14) 0.0279(18) Uani 0.45(5) 1 d . U P B 3
H2A H 0.835484 0.952508 1.080617 0.034 Uiso 0.55(5) 1 calc R . P B 3
C4A C 0.942(2) 0.9623(9) 0.9023(11) 0.0273(17) Uani 0.55(5) 1 d . U P B 3
H4A H 1.014568 0.981911 0.870792 0.033 Uiso 0.55(5) 1 calc R . P B 3
C5A C 0.835(2) 0.9205(9) 0.8711(12) 0.0273(17) Uani 0.55(5) 1 d . U P B 3
H5A H 0.834938 0.911863 0.817288 0.033 Uiso 0.55(5) 1 calc R . P B 3
C1B C 0.711(3) 0.9127(11) 0.9798(13) 0.0271(18) Uani 0.45(5) 1 d . U P B 4
H1B H 0.623433 0.899918 1.005832 0.033 Uiso 0.45(5) 1 calc R . P B 4
C2B C 0.815(2) 0.9557(8) 1.0192(12) 0.0263(18) Uani 0.55(5) 1 d . U P B 4
H2B H 0.797988 0.970250 1.070038 0.032 Uiso 0.45(5) 1 calc R . P B 4
C4B C 0.959(3) 0.9508(11) 0.9103(13) 0.0276(18) Uani 0.45(5) 1 d . U P B 4
H4B H 1.045096 0.961906 0.882345 0.033 Uiso 0.45(5) 1 calc R . P B 4
C5B C 0.846(3) 0.9073(11) 0.8765(14) 0.0280(18) Uani 0.45(5) 1 d . U P B 4
H5B H 0.858468 0.890553 0.826042 0.034 Uiso 0.45(5) 1 calc R . P B 4
C6A C 0.677(3) 0.7399(9) 1.0294(14) 0.0228(18) Uani 0.51(4) 1 d . U P C 5
H6A H 0.573575 0.738148 1.042069 0.027 Uiso 0.51(4) 1 calc R . P C 5
C7A C 0.785(3) 0.7320(10) 1.0881(13) 0.0218(18) Uani 0.51(4) 1 d . U P C 5
H7A H 0.755262 0.724071 1.139241 0.026 Uiso 0.51(4) 1 calc R . P C 5
C9A C 0.971(2) 0.7454(10) 0.9966(11) 0.0220(17) Uani 0.51(4) 1 d . U P C 5
H9A H 1.073684 0.746832 0.983449 0.026 Uiso 0.51(4) 1 calc R . P C 5
C10A C 0.857(2) 0.7529(9) 0.9397(12) 0.0230(18) Uani 0.49(4) 1 d . U P C 5
H10A H 0.883681 0.760448 0.888042 0.028 Uiso 0.51(4) 1 calc R . P C 5
C6B C 0.674(3) 0.7518(9) 1.0307(15) 0.0215(18) Uani 0.49(4) 1 d . U P C 6
H6B H 0.571235 0.758189 1.043048 0.026 Uiso 0.49(4) 1 calc R . P C 6
C7B C 0.782(3) 0.7453(10) 1.0908(14) 0.0209(17) Uani 0.49(4) 1 d . U P C 6
H7B H 0.754303 0.747274 1.142882 0.025 Uiso 0.49(4) 1 calc R . P C 6
C9B C 0.966(2) 0.7300(10) 0.9946(11) 0.0208(17) Uani 0.49(4) 1 d . U P C 6
H9B H 1.065320 0.720963 0.979252 0.025 Uiso 0.49(4) 1 calc R . P C 6
C10B C 0.849(2) 0.7375(9) 0.9405(12) 0.0215(17) Uani 0.51(4) 1 d . U P C 6
H10B H 0.871806 0.733795 0.887752 0.026 Uiso 0.49(4) 1 calc R . P C 6
C11A C 0.318(3) 0.7709(13) 0.6779(13) 0.0213(18) Uani 0.48(7) 1 d . U P D 7
H11A H 0.420596 0.765611 0.665156 0.026 Uiso 0.48(7) 1 calc R . P D 7
C12A C 0.203(3) 0.7633(13) 0.6181(12) 0.0207(18) Uani 0.48(7) 1 d . U P D 7
H12A H 0.229713 0.752958 0.567092 0.025 Uiso 0.48(7) 1 calc R . P D 7
C14A C 0.026(3) 0.7692(14) 0.7128(12) 0.0212(18) Uani 0.48(7) 1 d . U P D 7
H14A H -0.074100 0.761266 0.727931 0.025 Uiso 0.48(7) 1 calc R . P D 7
C15A C 0.139(3) 0.7788(13) 0.7672(17) 0.0218(18) Uani 0.48(7) 1 d . U P D 7
H15A H 0.114410 0.781744 0.819750 0.026 Uiso 0.48(7) 1 calc R . P D 7
C11B C 0.320(2) 0.7839(12) 0.6719(11) 0.0213(17) Uani 0.52(7) 1 d . U P D 8
H11B H 0.422463 0.788508 0.658429 0.026 Uiso 0.52(7) 1 calc R . P D 8
C12B C 0.213(2) 0.7770(12) 0.6143(12) 0.0210(17) Uani 0.52(7) 1 d . U P D 8
H12B H 0.239974 0.776294 0.561965 0.025 Uiso 0.52(7) 1 calc R . P D 8
C14B C 0.028(2) 0.7839(12) 0.7108(11) 0.0199(17) Uani 0.52(7) 1 d . U P D 8
H14B H -0.073334 0.789328 0.726132 0.024 Uiso 0.52(7) 1 calc R . P D 8
C15B C 0.150(3) 0.7891(11) 0.7652(14) 0.0208(17) Uani 0.52(7) 1 d . U P D 8
H15B H 0.128337 0.796278 0.817527 0.025 Uiso 0.52(7) 1 calc R . P D 8
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'
Cl Cl 0.1484 0.1585 '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'
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_3
Cl1 Pr1 Cl3 153.60(4) .
Cl2 Pr1 Cl3 84.34(4) .
Cl2 Pr1 Cl1 98.01(4) .
Cl2 Pr1 Cl4 168.61(4) .
Cl2 Pr1 N1 79.32(9) .
Cl4 Pr1 Cl3 89.32(4) .
Cl4 Pr1 Cl1 83.54(4) .
N2 Pr1 Cl3 76.13(8) .
N2 Pr1 Cl1 126.41(8) .
N2 Pr1 Cl2 109.79(8) .
N2 Pr1 Cl4 77.66(8) .
N2 Pr1 N1 66.14(11) .
N3 Pr1 Cl3 77.08(8) .
N3 Pr1 Cl1 76.93(8) .
N3 Pr1 Cl2 85.13(8) .
N3 Pr1 Cl4 84.24(8) .
N3 Pr1 N2 147.65(11) .
N3 Pr1 N1 146.19(11) .
N1 Pr1 Cl3 130.14(9) .
N1 Pr1 Cl1 75.78(9) .
N1 Pr1 Cl4 111.92(9) .
C6A N2 Pr1 125.6(11) .
C6A N2 C10A 116.5(14) .
C10A N2 Pr1 114.6(8) .
C6B N2 Pr1 120.1(11) .
C10B N2 Pr1 120.1(9) .
C10B N2 C6B 117.3(14) .
C11A N3 Pr1 119.4(11) .
C11A N3 C15A 115.3(16) .
C15A N3 Pr1 124.6(12) .
C11B N3 Pr1 118.3(9) .
C15B N3 Pr1 123.7(11) .
C15B N3 C11B 116.6(14) .
C1A N1 Pr1 120.4(9) .
C5A N1 Pr1 123.5(8) .
C5A N1 C1A 116.1(12) .
C1B N1 Pr1 120.3(11) .
C1B N1 C5B 117.9(15) .
C5B N1 Pr1 121.7(11) .
C12A C13 C8 120.2(10) 4_475
C12A C13 C14A 115.7(13) .
C14A C13 C8 122.5(10) 4_475
C12B C13 C8 119.7(9) 4_475
C14B C13 C8 123.3(9) 4_475
C14B C13 C12B 115.8(12) .
C2A C3 C4A 118.3(12) .
C4B C3 C2B 115.4(13) .
C7A C8 C9A 117.2(13) .
C9B C8 C7B 117.0(13) .
C20 N4 C16 122.4(5) .
N4 C20 C19 120.3(5) .
C28 C23 C24B 126.0(6) .
C22A C23 C28 116.2(8) .
C24A C23 C28 116.9(8) .
C24A C23 C22A 126.8(10) .
C22B C23 C28 126.7(8) .
C22B C23 C24B 107.3(9) .
C25A N5 C21A 106.3(10) .
C21B N5 C25B 124.8(11) .
N4 C16 C17 119.9(6) .
C16 C17 C18 119.8(6) .
C20 C19 C18 118.2(6) .
C26A N6 C30A 128.5(10) .
C30B N6 C26B 107.6(8) .
C23 C28 C29A 124.4(6) .
C27A C28 C23 129.4(7) .
C27A C28 C29A 106.1(8) .
C27B C28 C23 117.2(7) .
C29B C28 C23 116.9(7) .
C29B C28 C27B 125.8(9) .
C17 C18 C19 119.4(6) .
C22A C21A N5 126.9(13) .
C23 C22A C21A 115.0(12) .
C23 C24A C25A 115.4(12) .
C24A C25A N5 129.5(12) .
N6 C26A C27A 117.3(11) .
C26A C27A C28 127.0(11) .
C30A C29A C28 123.6(10) .
N6 C30A C29A 117.4(10) .
N5 C21B C22B 122.2(13) .
C21B C22B C23 123.9(12) .
C25B C24B C23 123.3(11) .
N5 C25B C24B 118.4(12) .
C27B C26B N6 127.6(10) .
C28 C27B C26B 114.8(10) .
C28 C29B C30B 115.9(9) .
C29B C30B N6 128.0(9) .
C2A C1A N1 122.7(17) .
C1A C2A C3 119.7(18) .
C5A C4A C3 119.2(15) .
C4A C5A N1 124.0(16) .
N1 C1B C2B 125.0(19) .
C3 C2B C1B 119.0(16) .
C3 C4B C5B 120.5(18) .
N1 C5B C4B 122.2(19) .
N2 C6A C7A 125(2) .
C6A C7A C8 119.6(18) .
C8 C9A C10A 120.7(16) .
N2 C10A C9A 121.4(16) .
N2 C6B C7B 123.3(19) .
C6B C7B C8 118.6(18) .
C10B C9B C8 119.0(15) .
N2 C10B C9B 124.8(16) .
N3 C11A C12A 123.7(18) .
C13 C12A C11A 119.4(17) .
C15A C14A C13 120.4(18) .
C14A C15A N3 122(2) .
C12B C11B N3 124.2(16) .
C11B C12B C13 118.2(15) .
C13 C14B C15B 119.0(17) .
N3 C15B C14B 124.3(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 Cl3 2.7718(12) .
Pr1 Cl1 2.7428(13) .
Pr1 Cl2 2.7227(13) .
Pr1 Cl4 2.7287(12) .
Pr1 N2 2.645(4) .
Pr1 N3 2.638(3) .
Pr1 N1 2.727(4) .
N2 C6A 1.32(3) .
N2 C10A 1.38(2) .
N2 C6B 1.34(3) .
N2 C10B 1.322(19) .
N3 C11A 1.29(2) .
N3 C15A 1.40(3) .
N3 C11B 1.37(2) .
N3 C15B 1.29(2) .
N1 C1A 1.40(2) .
N1 C5A 1.38(2) .
N1 C1B 1.26(2) .
N1 C5B 1.31(2) .
C13 C8 1.484(6) 4_475
C13 C12A 1.35(2) .
C13 C14A 1.40(2) .
C13 C12B 1.45(2) .
C13 C14B 1.39(2) .
C3 C3 1.495(9) 3_777
C3 C2A 1.40(2) .
C3 C4A 1.416(19) .
C3 C2B 1.392(19) .
C3 C4B 1.36(2) .
C8 C7A 1.38(2) .
C8 C9A 1.38(2) .
C8 C7B 1.42(2) .
C8 C9B 1.40(2) .
N4 C20 1.324(7) .
N4 C16 1.326(6) .
C20 C19 1.366(8) .
C23 C28 1.483(7) .
C23 C22A 1.341(15) .
C23 C24A 1.289(14) .
C23 C22B 1.437(14) .
C23 C24B 1.509(14) .
N5 C21A 1.467(16) .
N5 C25A 1.391(14) .
N5 C21B 1.227(16) .
N5 C25B 1.302(14) .
C16 C17 1.356(8) .
C17 C18 1.368(8) .
C19 C18 1.394(8) .
N6 C26A 1.242(12) .
N6 C30A 1.279(12) .
N6 C26B 1.407(13) .
N6 C30B 1.405(12) .
C28 C27A 1.428(13) .
C28 C29A 1.509(13) .
C28 C27B 1.348(12) .
C28 C29B 1.289(11) .
C21A C22A 1.380(19) .
C24A C25A 1.389(18) .
C26A C27A 1.376(17) .
C29A C30A 1.377(16) .
C21B C22B 1.369(18) .
C24B C25B 1.377(16) .
C26B C27B 1.380(16) .
C29B C30B 1.376(14) .
C1A C2A 1.37(3) .
C4A C5A 1.36(2) .
C1B C2B 1.42(3) .
C4B C5B 1.43(3) .
C6A C7A 1.37(3) .
C9A C10A 1.38(2) .
C6B C7B 1.39(3) .
C9B C10B 1.37(2) .
C11A C12A 1.43(3) .
C14A C15A 1.35(3) .
C11B C12B 1.35(2) .
C14B C15B 1.41(3) .
