#------------------------------------------------------------------------------
#$Date: 2023-12-12 12:28:06 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/70/7227075.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_7227075
loop_
_publ_author_name
'Yang, Meng'
'Sun, Juan'
'Guo, Jianni'
'Sun, Guifang'
'Li, Licun'
_publ_section_title
;
 Cu--Ln compounds based on nitronyl nitroxide radicals: synthesis,
 structure, and magnetic and fluorescence properties
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9345
_journal_paper_doi               10.1039/C6CE02049F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C37 H22 Br Cu F30 N3 O13 Pr'
_chemical_formula_sum            'C37 H22 Br Cu F30 N3 O13 Pr'
_chemical_formula_weight         1570.94
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-26 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.899(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.802(2)
_cell_length_b                   19.305(2)
_cell_length_c                   18.193(2)
_cell_measurement_reflns_used    15508
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5104.9(10)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59310
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.315
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       elongate
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         11687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                9706
_reflns_number_total             11901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce02049f2.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227070--7227077.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7227075
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pr1 Pr -0.816200(8) 0.212867(6) -0.457089(7) 0.01152(4) Uani 1 1 d .
Br2 Br -0.575959(19) 0.090453(14) -0.038739(15) 0.02437(7) Uani 1 1 d .
Cu1 Cu -0.46252(2) 0.264830(16) -0.260196(18) 0.01886(7) Uani 1 1 d .
F26 F -0.50773(12) 0.20792(9) -0.52374(10) 0.0360(4) Uani 1 1 d .
F30 F -0.18298(10) 0.16250(9) -0.21728(11) 0.0367(4) Uani 1 1 d .
F29 F -0.26700(11) 0.08780(9) -0.17505(10) 0.0358(4) Uani 1 1 d .
F28 F -0.22440(12) 0.06957(9) -0.27960(11) 0.0430(5) Uani 1 1 d .
F18 F -0.67127(14) 0.05471(10) -0.26386(10) 0.0421(5) Uani 1 1 d .
F4 F -0.92487(13) -0.07394(9) -0.49296(11) 0.0402(4) Uani 1 1 d .
F6 F -0.86659(17) -0.02019(10) -0.57451(11) 0.0551(6) Uani 1 1 d .
F5 F -0.77951(13) -0.06106(10) -0.47623(14) 0.0580(6) Uani 1 1 d .
F25 F -0.38157(16) 0.26375(15) -0.49466(13) 0.0690(7) Uani 1 1 d .
F15 F -0.53818(15) 0.05387(13) -0.57075(12) 0.0622(7) Uani 1 1 d .
F27 F -0.37893(17) 0.15417(15) -0.50972(12) 0.0790(9) Uani 1 1 d .
F17 F -0.60799(15) -0.01688(9) -0.32850(10) 0.0455(5) Uani 1 1 d .
F16 F -0.53482(13) 0.07339(10) -0.28007(11) 0.0467(5) Uani 1 1 d .
F23 F -0.20107(14) 0.39581(14) -0.26587(16) 0.0750(8) Uani 1 1 d .
F19 F -0.66861(10) 0.42536(8) -0.37206(10) 0.0295(4) Uani 1 1 d .
F8 F -1.15526(12) 0.23594(11) -0.46926(11) 0.0416(5) Uani 1 1 d .
F24 F -0.22891(15) 0.34155(14) -0.36856(16) 0.0728(8) Uani 1 1 d .
F22 F -0.26175(16) 0.45115(15) -0.3613(2) 0.1023(12) Uani 1 1 d .
F2 F -1.01693(11) 0.09162(9) -0.27849(10) 0.0329(4) Uani 1 1 d .
F20 F -0.61463(11) 0.47519(8) -0.26747(9) 0.0280(4) Uani 1 1 d .
F7 F -1.15858(12) 0.22135(10) -0.58627(11) 0.0425(5) Uani 1 1 d .
F12 F -0.81590(12) 0.44938(9) -0.56689(11) 0.0376(4) Uani 1 1 d .
F13 F -0.62928(15) 0.12016(9) -0.64135(10) 0.0429(5) Uani 1 1 d .
F1 F -0.88459(12) 0.12102(8) -0.21620(9) 0.0305(4) Uani 1 1 d .
F10 F -0.95842(13) 0.47685(9) -0.58787(11) 0.0456(5) Uani 1 1 d .
F21 F -0.57238(11) 0.50908(8) -0.36824(10) 0.0307(4) Uani 1 1 d .
F3 F -0.91335(12) 0.01437(8) -0.24527(9) 0.0307(4) Uani 1 1 d .
F9 F -1.19026(11) 0.32066(10) -0.54506(11) 0.0434(5) Uani 1 1 d .
F11 F -0.87936(15) 0.48271(9) -0.47628(11) 0.0463(5) Uani 1 1 d .
F14 F -0.67527(18) 0.02126(11) -0.61258(12) 0.0640(7) Uani 1 1 d .
O1 O -0.80340(12) 0.28881(9) -0.33855(9) 0.0165(4) Uani 1 1 d .
O13 O -0.38269(12) 0.18544(9) -0.23336(11) 0.0229(4) Uani 1 1 d .
O9 O -0.66916(12) 0.28084(9) -0.43945(10) 0.0193(4) Uani 1 1 d .
H9A H -0.6295 0.2584 -0.4581 0.029 Uiso 1 1 d R
H9B H -0.6792 0.3197 -0.4614 0.029 Uiso 1 1 d R
O4 O -0.85734(11) 0.09301(9) -0.49476(10) 0.0180(4) Uani 1 1 d .
O10 O -0.53656(12) 0.34739(9) -0.28357(11) 0.0235(4) Uani 1 1 d .
O7 O -0.70628(11) 0.15828(9) -0.52995(9) 0.0174(4) Uani 1 1 d .
O6 O -0.84569(11) 0.33662(9) -0.49147(9) 0.0173(4) Uani 1 1 d .
O2 O -0.85403(11) 0.26040(9) -0.09757(9) 0.0164(3) Uani 1 1 d .
O5 O -0.98073(11) 0.23545(9) -0.48950(10) 0.0178(4) Uani 1 1 d .
O8 O -0.69955(11) 0.14508(9) -0.37359(9) 0.0170(4) Uani 1 1 d .
O12 O -0.48962(12) 0.22851(10) -0.37764(11) 0.0247(4) Uani 1 1 d .
O11 O -0.35467(12) 0.31400(10) -0.28160(12) 0.0293(5) Uani 1 1 d .
O3 O -0.88807(12) 0.15444(9) -0.36051(10) 0.0192(4) Uani 1 1 d .
N1 N -0.83793(13) 0.29505(10) -0.27898(11) 0.0130(4) Uani 1 1 d .
N2 N -0.86204(13) 0.28168(10) -0.16521(11) 0.0128(4) Uani 1 1 d .
N3 N -0.56041(14) 0.22493(10) -0.21000(12) 0.0160(4) Uani 1 1 d .
C7 C -0.91258(16) 0.34684(12) -0.27362(13) 0.0153(5) Uani 1 1 d .
C9 C -0.98313(18) 0.34912(15) -0.34542(14) 0.0247(6) Uani 1 1 d .
H9C H -0.9558 0.3687 -0.3845 0.037 Uiso 1 1 calc R
H9D H -1.0344 0.3771 -0.3382 0.037 Uiso 1 1 calc R
H9E H -1.0040 0.3030 -0.3591 0.037 Uiso 1 1 calc R
C10 C -0.86367(19) 0.41651(13) -0.25880(17) 0.0250(6) Uani 1 1 d .
H10A H -0.8228 0.4152 -0.2111 0.037 Uiso 1 1 calc R
H10B H -0.9084 0.4525 -0.2586 0.037 Uiso 1 1 calc R
H10C H -0.8291 0.4257 -0.2974 0.037 Uiso 1 1 calc R
C27 C -0.61679(19) 0.05015(13) -0.31437(15) 0.0230(6) Uani 1 1 d .
C35 C -0.35228(18) 0.16064(14) -0.35516(17) 0.0261(6) Uani 1 1 d .
H35 H -0.3116 0.1371 -0.3794 0.031 Uiso 1 1 calc R
C36 C -0.33789(16) 0.15763(13) -0.27777(16) 0.0217(6) Uani 1 1 d .
C34 C -0.42486(18) 0.19716(14) -0.39877(16) 0.0249(6) Uani 1 1 d .
C37 C -0.25247(18) 0.11821(14) -0.23720(17) 0.0260(6) Uani 1 1 d .
C17 C -0.85942(19) -0.02954(14) -0.50116(16) 0.0258(6) Uani 1 1 d .
C33 C -0.4232(2) 0.20451(19) -0.48228(19) 0.0375(8) Uani 1 1 d .
C32 C -0.2627(2) 0.39136(18) -0.3316(2) 0.0485(10) Uani 1 1 d .
C13 C -0.92672(18) 0.07901(13) -0.27055(15) 0.0209(5) Uani 1 1 d .
C19 C -1.03236(17) 0.28393(13) -0.51831(14) 0.0188(5) Uani 1 1 d .
C21 C -0.91462(18) 0.37028(13) -0.52253(13) 0.0173(5) Uani 1 1 d .
C8 C -0.94829(16) 0.31689(12) -0.20525(13) 0.0142(5) Uani 1 1 d .
C20 C -1.00658(17) 0.34920(14) -0.53872(14) 0.0204(5) Uani 1 1 d .
H20 H -1.0511 0.3794 -0.5635 0.024 Uiso 1 1 calc R
C3 C -0.60781(17) 0.15667(12) -0.11607(14) 0.0167(5) Uani 1 1 d .
C30 C -0.43119(17) 0.41521(13) -0.33597(15) 0.0207(5) Uani 1 1 d .
H30 H -0.4245 0.4548 -0.3636 0.025 Uiso 1 1 calc R
C2 C -0.69657(16) 0.18297(12) -0.13251(14) 0.0158(5) Uani 1 1 d .
H2 H -0.7411 0.1697 -0.1055 0.019 Uiso 1 1 calc R
C12 C -0.98031(18) 0.37014(13) -0.15539(14) 0.0202(5) Uani 1 1 d .
H12A H -1.0004 0.3473 -0.1144 0.030 Uiso 1 1 calc R
H12B H -1.0304 0.3961 -0.1836 0.030 Uiso 1 1 calc R
H12C H -0.9305 0.4010 -0.1363 0.030 Uiso 1 1 calc R
C6 C -0.80441(15) 0.26626(12) -0.21201(13) 0.0125(4) Uani 1 1 d .
C29 C -0.51491(17) 0.40100(13) -0.31604(14) 0.0176(5) Uani 1 1 d .
C16 C -0.86527(17) 0.03893(13) -0.45972(15) 0.0198(5) Uani 1 1 d .
C14 C -0.89442(17) 0.09160(13) -0.34471(15) 0.0192(5) Uani 1 1 d .
C5 C -0.64620(16) 0.24910(12) -0.22885(14) 0.0160(5) Uani 1 1 d .
H5 H -0.6598 0.2799 -0.2688 0.019 Uiso 1 1 calc R
C28 C -0.59260(17) 0.45370(13) -0.33112(14) 0.0189(5) Uani 1 1 d .
C4 C -0.54084(16) 0.17815(12) -0.15422(14) 0.0167(5) Uani 1 1 d .
H4 H -0.4816 0.1602 -0.1414 0.020 Uiso 1 1 calc R
C24 C -0.65765(17) 0.10587(13) -0.51804(15) 0.0199(5) Uani 1 1 d .
C22 C -0.8921(2) 0.44557(14) -0.53911(17) 0.0272(6) Uani 1 1 d .
C1 C -0.71614(16) 0.23028(12) -0.19142(13) 0.0141(5) Uani 1 1 d .
C18 C -1.13533(18) 0.26599(15) -0.52980(16) 0.0260(6) Uani 1 1 d .
C25 C -0.63061(17) 0.06962(14) -0.45067(15) 0.0215(5) Uani 1 1 d .
H25 H -0.5963 0.0292 -0.4504 0.026 Uiso 1 1 calc R
C15 C -0.88036(18) 0.03339(14) -0.38648(15) 0.0225(5) Uani 1 1 d .
H15 H -0.8811 -0.0103 -0.3650 0.027 Uiso 1 1 calc R
C26 C -0.65381(17) 0.09250(13) -0.38431(14) 0.0196(5) Uani 1 1 d .
C23 C -0.62429(19) 0.07541(14) -0.58615(16) 0.0248(6) Uani 1 1 d .
C11 C -1.02002(17) 0.26007(14) -0.22635(15) 0.0198(5) Uani 1 1 d .
H11A H -1.0000 0.2286 -0.2609 0.030 Uiso 1 1 calc R
H11B H -1.0776 0.2805 -0.2493 0.030 Uiso 1 1 calc R
H11C H -1.0277 0.2354 -0.1821 0.030 Uiso 1 1 calc R
C31 C -0.35671(18) 0.37055(14) -0.31483(17) 0.0256(6) Uani 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'
Br Br -0.2901 2.4595 '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'
F F 0.0171 0.0103 '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'
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
O5 Pr1 O8 143.22(6) . .
O5 Pr1 O4 85.25(6) . .
O8 Pr1 O4 77.21(6) . .
O5 Pr1 O6 69.34(6) . .
O8 Pr1 O6 137.57(6) . .
O4 Pr1 O6 144.29(6) . .
O5 Pr1 O3 73.18(6) . .
O8 Pr1 O3 70.47(6) . .
O4 Pr1 O3 69.74(6) . .
O6 Pr1 O3 122.32(5) . .
O5 Pr1 O9 137.82(6) . .
O8 Pr1 O9 73.00(6) . .
O4 Pr1 O9 133.74(6) . .
O6 Pr1 O9 68.69(6) . .
O3 Pr1 O9 128.51(6) . .
O5 Pr1 O7 131.64(6) . .
O8 Pr1 O7 69.70(5) . .
O4 Pr1 O7 67.01(6) . .
O6 Pr1 O7 111.72(5) . .
O3 Pr1 O7 125.96(6) . .
O9 Pr1 O7 69.81(6) . .
O5 Pr1 O2 72.69(5) . 4_565
O8 Pr1 O2 136.12(5) . 4_565
O4 Pr1 O2 85.16(6) . 4_565
O6 Pr1 O2 63.96(5) . 4_565
O3 Pr1 O2 138.85(6) . 4_565
O9 Pr1 O2 92.46(6) . 4_565
O7 Pr1 O2 66.43(5) . 4_565
O5 Pr1 O1 90.72(6) . .
O8 Pr1 O1 81.60(5) . .
O4 Pr1 O1 137.91(6) . .
O6 Pr1 O1 69.31(5) . .
O3 Pr1 O1 69.01(6) . .
O9 Pr1 O1 70.84(6) . .
O7 Pr1 O1 136.42(5) . .
O2 Pr1 O1 133.27(5) 4_565 .
O10 Cu1 O13 176.63(8) . .
O10 Cu1 O11 90.36(8) . .
O13 Cu1 O11 87.27(8) . .
O10 Cu1 N3 89.34(8) . .
O13 Cu1 N3 92.29(8) . .
O11 Cu1 N3 164.21(9) . .
O10 Cu1 O12 93.27(8) . .
O13 Cu1 O12 89.04(7) . .
O11 Cu1 O12 88.13(8) . .
N3 Cu1 O12 107.65(8) . .
N1 O1 Pr1 140.97(13) . .
C36 O13 Cu1 123.04(18) . .
Pr1 O9 H9A 109.2 . .
Pr1 O9 H9B 109.3 . .
H9A O9 H9B 109.5 . .
C16 O4 Pr1 133.78(16) . .
C29 O10 Cu1 126.47(16) . .
C24 O7 Pr1 131.55(16) . .
C21 O6 Pr1 134.58(16) . .
N2 O2 Pr1 148.88(14) . 4_566
C19 O5 Pr1 137.31(16) . .
C26 O8 Pr1 132.27(16) . .
C34 O12 Cu1 116.07(17) . .
C31 O11 Cu1 125.13(17) . .
C14 O3 Pr1 131.33(16) . .
O1 N1 C6 125.87(19) . .
O1 N1 C7 121.93(18) . .
C6 N1 C7 111.40(18) . .
O2 N2 C6 125.5(2) . .
O2 N2 C8 121.66(18) . .
C6 N2 C8 111.95(19) . .
C5 N3 C4 119.1(2) . .
C5 N3 Cu1 118.84(17) . .
C4 N3 Cu1 121.92(16) . .
N1 C7 C9 111.03(19) . .
N1 C7 C10 105.48(19) . .
C9 C7 C10 110.7(2) . .
N1 C7 C8 99.77(18) . .
C9 C7 C8 114.8(2) . .
C10 C7 C8 114.1(2) . .
C7 C9 H9C 109.5 . .
C7 C9 H9D 109.5 . .
H9C C9 H9D 109.5 . .
C7 C9 H9E 109.5 . .
H9C C9 H9E 109.5 . .
H9D C9 H9E 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
F17 C27 F16 107.7(2) . .
F17 C27 F18 106.9(2) . .
F16 C27 F18 105.7(2) . .
F17 C27 C26 113.2(2) . .
F16 C27 C26 111.2(2) . .
F18 C27 C26 111.8(2) . .
C36 C35 C34 123.5(2) . .
C36 C35 H35 118.3 . .
C34 C35 H35 118.3 . .
O13 C36 C35 129.5(2) . .
O13 C36 C37 112.8(2) . .
C35 C36 C37 117.6(2) . .
O12 C34 C35 128.2(3) . .
O12 C34 C33 114.6(3) . .
C35 C34 C33 117.0(2) . .
F29 C37 F28 107.5(2) . .
F29 C37 F30 107.0(2) . .
F28 C37 F30 107.5(2) . .
F29 C37 C36 112.1(2) . .
F28 C37 C36 112.9(2) . .
F30 C37 C36 109.6(2) . .
F4 C17 F5 106.7(2) . .
F4 C17 F6 106.2(2) . .
F5 C17 F6 107.5(2) . .
F4 C17 C16 113.1(2) . .
F5 C17 C16 110.9(2) . .
F6 C17 C16 112.0(2) . .
F27 C33 F26 107.6(3) . .
F27 C33 F25 106.7(3) . .
F26 C33 F25 106.0(3) . .
F27 C33 C34 114.1(3) . .
F26 C33 C34 112.1(2) . .
F25 C33 C34 109.9(3) . .
F22 C32 F24 114.0(4) . .
F22 C32 F23 104.8(3) . .
F24 C32 F23 103.7(3) . .
F22 C32 C31 113.8(3) . .
F24 C32 C31 110.8(3) . .
F23 C32 C31 108.9(3) . .
F3 C13 F2 106.7(2) . .
F3 C13 F1 107.1(2) . .
F2 C13 F1 106.6(2) . .
F3 C13 C14 113.7(2) . .
F2 C13 C14 110.3(2) . .
F1 C13 C14 112.0(2) . .
O5 C19 C20 127.7(2) . .
O5 C19 C18 113.4(2) . .
C20 C19 C18 118.9(2) . .
O6 C21 C20 128.5(2) . .
O6 C21 C22 113.1(2) . .
C20 C21 C22 118.3(2) . .
C12 C8 N2 110.56(19) . .
C12 C8 C11 111.1(2) . .
N2 C8 C11 106.46(19) . .
C12 C8 C7 115.0(2) . .
N2 C8 C7 99.76(17) . .
C11 C8 C7 113.1(2) . .
C19 C20 C21 120.9(2) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C4 C3 C2 121.6(2) . .
C4 C3 Br2 118.42(18) . .
C2 C3 Br2 119.99(19) . .
C29 C30 C31 120.4(2) . .
C29 C30 H30 119.8 . .
C31 C30 H30 119.8 . .
C3 C2 C1 117.1(2) . .
C3 C2 H2 121.4 . .
C1 C2 H2 121.4 . .
C8 C12 H12A 109.5 . .
C8 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C8 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N1 C6 N2 108.2(2) . .
N1 C6 C1 125.9(2) . .
N2 C6 C1 125.7(2) . .
O10 C29 C30 127.2(2) . .
O10 C29 C28 112.5(2) . .
C30 C29 C28 120.3(2) . .
O4 C16 C15 127.1(2) . .
O4 C16 C17 117.0(2) . .
C15 C16 C17 115.9(2) . .
O3 C14 C15 129.0(2) . .
O3 C14 C13 113.8(2) . .
C15 C14 C13 117.1(2) . .
N3 C5 C1 122.9(2) . .
N3 C5 H5 118.6 . .
C1 C5 H5 118.6 . .
F20 C28 F21 107.9(2) . .
F20 C28 F19 107.0(2) . .
F21 C28 F19 107.0(2) . .
F20 C28 C29 110.7(2) . .
F21 C28 C29 113.3(2) . .
F19 C28 C29 110.7(2) . .
N3 C4 C3 120.6(2) . .
N3 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
O7 C24 C25 128.4(2) . .
O7 C24 C23 115.9(2) . .
C25 C24 C23 115.6(2) . .
F12 C22 F11 107.8(2) . .
F12 C22 F10 107.1(2) . .
F11 C22 F10 107.0(2) . .
F12 C22 C21 111.1(2) . .
F11 C22 C21 110.0(2) . .
F10 C22 C21 113.5(2) . .
C5 C1 C2 118.8(2) . .
C5 C1 C6 117.5(2) . .
C2 C1 C6 123.5(2) . .
F8 C18 F9 107.3(2) . .
F8 C18 F7 106.9(2) . .
F9 C18 F7 107.1(2) . .
F8 C18 C19 110.8(2) . .
F9 C18 C19 113.6(2) . .
F7 C18 C19 110.8(2) . .
C26 C25 C24 121.6(2) . .
C26 C25 H25 119.2 . .
C24 C25 H25 119.2 . .
C14 C15 C16 121.7(2) . .
C14 C15 H15 119.1 . .
C16 C15 H15 119.1 . .
O8 C26 C25 128.4(2) . .
O8 C26 C27 115.0(2) . .
C25 C26 C27 116.5(2) . .
F13 C23 F15 106.4(2) . .
F13 C23 F14 107.1(2) . .
F15 C23 F14 106.8(2) . .
F13 C23 C24 112.6(2) . .
F15 C23 C24 113.2(2) . .
F14 C23 C24 110.3(2) . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O11 C31 C30 128.4(2) . .
O11 C31 C32 112.7(2) . .
C30 C31 C32 118.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O5 2.4343(17) .
Pr1 O8 2.4514(16) .
Pr1 O4 2.4570(17) .
Pr1 O6 2.4872(17) .
Pr1 O3 2.4896(16) .
Pr1 O9 2.5095(17) .
Pr1 O7 2.5160(17) .
Pr1 O2 2.5634(17) 4_565
Pr1 O1 2.5849(17) .
Br2 C3 1.893(2) .
Cu1 O10 1.9354(18) .
Cu1 O13 1.9404(18) .
Cu1 O11 1.9586(19) .
Cu1 N3 2.007(2) .
Cu1 O12 2.212(2) .
F26 C33 1.335(3) .
F30 C37 1.334(3) .
F29 C37 1.327(3) .
F28 C37 1.331(3) .
F18 C27 1.335(3) .
F4 C17 1.323(3) .
F6 C17 1.331(3) .
F5 C17 1.331(3) .
F25 C33 1.338(4) .
F15 C23 1.319(3) .
F27 C33 1.322(4) .
F17 C27 1.330(3) .
F16 C27 1.333(3) .
F23 C32 1.362(5) .
F19 C28 1.343(3) .
F8 C18 1.326(3) .
F24 C32 1.324(4) .
F22 C32 1.276(4) .
F2 C13 1.338(3) .
F20 C28 1.328(3) .
F7 C18 1.335(3) .
F12 C22 1.322(3) .
F13 C23 1.316(3) .
F1 C13 1.338(3) .
F10 C22 1.337(3) .
F21 C28 1.329(3) .
F3 C13 1.332(3) .
F9 C18 1.329(3) .
F11 C22 1.332(3) .
F14 C23 1.325(3) .
O1 N1 1.288(2) .
O13 C36 1.258(3) .
O9 H9A 0.8503 .
O9 H9B 0.8502 .
O4 C16 1.240(3) .
O10 C29 1.263(3) .
O7 C24 1.237(3) .
O6 C21 1.251(3) .
O2 N2 1.281(3) .
O2 Pr1 2.5634(17) 4_566
O5 C19 1.258(3) .
O8 C26 1.256(3) .
O12 C34 1.254(3) .
O11 C31 1.246(3) .
O3 C14 1.254(3) .
N1 C6 1.346(3) .
N1 C7 1.507(3) .
N2 C6 1.348(3) .
N2 C8 1.507(3) .
N3 C5 1.335(3) .
N3 C4 1.348(3) .
C7 C9 1.511(3) .
C7 C10 1.527(3) .
C7 C8 1.552(3) .
C9 H9C 0.9600 .
C9 H9D 0.9600 .
C9 H9E 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C27 C26 1.524(3) .
C35 C36 1.385(4) .
C35 C34 1.399(4) .
C35 H35 0.9300 .
C36 C37 1.539(4) .
C34 C33 1.531(4) .
C17 C16 1.532(4) .
C32 C31 1.534(4) .
C13 C14 1.534(4) .
C19 C20 1.387(4) .
C19 C18 1.538(4) .
C21 C20 1.398(4) .
C21 C22 1.534(4) .
C8 C12 1.506(3) .
C8 C11 1.524(3) .
C20 H20 0.9300 .
C3 C4 1.377(3) .
C3 C2 1.387(3) .
C30 C29 1.383(3) .
C30 C31 1.395(4) .
C30 H30 0.9300 .
C2 C1 1.396(3) .
C2 H2 0.9300 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C6 C1 1.465(3) .
C29 C28 1.521(3) .
C16 C15 1.396(4) .
C14 C15 1.394(4) .
C5 C1 1.391(3) .
C5 H5 0.9300 .
C4 H4 0.9300 .
C24 C25 1.402(4) .
C24 C23 1.535(4) .
C25 C26 1.388(4) .
C25 H25 0.9300 .
C15 H15 0.9300 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O5 Pr1 O1 N1 55.1(2) .
O8 Pr1 O1 N1 -88.8(2) .
O4 Pr1 O1 N1 -28.7(3) .
O6 Pr1 O1 N1 122.6(2) .
O3 Pr1 O1 N1 -16.6(2) .
O9 Pr1 O1 N1 -163.7(2) .
O7 Pr1 O1 N1 -137.2(2) .
O2 Pr1 O1 N1 121.7(2) 4_565
O10 Cu1 O13 C36 -103.3(14) .
O11 Cu1 O13 C36 -58.0(2) .
N3 Cu1 O13 C36 137.8(2) .
O12 Cu1 O13 C36 30.13(19) .
O5 Pr1 O4 C16 -101.6(2) .
O8 Pr1 O4 C16 45.8(2) .
O6 Pr1 O4 C16 -145.4(2) .
O3 Pr1 O4 C16 -27.8(2) .
O9 Pr1 O4 C16 96.6(2) .
O7 Pr1 O4 C16 119.0(2) .
O2 Pr1 O4 C16 -174.6(2) 4_565
O1 Pr1 O4 C16 -15.8(3) .
O13 Cu1 O10 C29 58.5(14) .
O11 Cu1 O10 C29 13.3(2) .
N3 Cu1 O10 C29 177.5(2) .
O12 Cu1 O10 C29 -74.8(2) .
O5 Pr1 O7 C24 -118.9(2) .
O8 Pr1 O7 C24 25.5(2) .
O4 Pr1 O7 C24 -58.8(2) .
O6 Pr1 O7 C24 159.9(2) .
O3 Pr1 O7 C24 -19.3(2) .
O9 Pr1 O7 C24 104.2(2) .
O2 Pr1 O7 C24 -153.6(2) 4_565
O1 Pr1 O7 C24 77.6(2) .
O5 Pr1 O6 C21 -13.5(2) .
O8 Pr1 O6 C21 -162.37(19) .
O4 Pr1 O6 C21 34.0(3) .
O3 Pr1 O6 C21 -66.3(2) .
O9 Pr1 O6 C21 170.7(2) .
O7 Pr1 O6 C21 114.4(2) .
O2 Pr1 O6 C21 66.7(2) 4_565
O1 Pr1 O6 C21 -112.5(2) .
O8 Pr1 O5 C19 154.9(2) .
O4 Pr1 O5 C19 -143.9(2) .
O6 Pr1 O5 C19 10.5(2) .
O3 Pr1 O5 C19 145.8(2) .
O9 Pr1 O5 C19 16.4(3) .
O7 Pr1 O5 C19 -90.7(2) .
O2 Pr1 O5 C19 -57.5(2) 4_565
O1 Pr1 O5 C19 78.0(2) .
O5 Pr1 O8 C26 104.7(2) .
O4 Pr1 O8 C26 41.2(2) .
O6 Pr1 O8 C26 -129.1(2) .
O3 Pr1 O8 C26 113.9(2) .
O9 Pr1 O8 C26 -103.0(2) .
O7 Pr1 O8 C26 -28.8(2) .
O2 Pr1 O8 C26 -27.7(2) 4_565
O1 Pr1 O8 C26 -175.4(2) .
O10 Cu1 O12 C34 145.5(2) .
O13 Cu1 O12 C34 -32.0(2) .
O11 Cu1 O12 C34 55.3(2) .
N3 Cu1 O12 C34 -124.2(2) .
O10 Cu1 O11 C31 -14.2(2) .
O13 Cu1 O11 C31 168.2(2) .
N3 Cu1 O11 C31 -103.1(4) .
O12 Cu1 O11 C31 79.0(2) .
O5 Pr1 O3 C14 115.1(2) .
O8 Pr1 O3 C14 -59.1(2) .
O4 Pr1 O3 C14 24.0(2) .
O6 Pr1 O3 C14 166.2(2) .
O9 Pr1 O3 C14 -106.4(2) .
O7 Pr1 O3 C14 -14.6(2) .
O2 Pr1 O3 C14 80.0(2) 4_565
O1 Pr1 O3 C14 -147.4(2) .
Pr1 O1 N1 C6 92.5(3) .
Pr1 O1 N1 C7 -98.7(2) .
Pr1 O2 N2 C6 108.3(3) 4_566
Pr1 O2 N2 C8 -83.1(3) 4_566
O10 Cu1 N3 C5 22.35(19) .
O13 Cu1 N3 C5 -160.60(19) .
O11 Cu1 N3 C5 111.3(3) .
O12 Cu1 N3 C5 -70.87(19) .
O10 Cu1 N3 C4 -152.83(19) .
O13 Cu1 N3 C4 24.22(19) .
O11 Cu1 N3 C4 -63.9(4) .
O12 Cu1 N3 C4 113.95(19) .
O1 N1 C7 C9 41.3(3) .
C6 N1 C7 C9 -148.4(2) .
O1 N1 C7 C10 -78.7(2) .
C6 N1 C7 C10 91.6(2) .
O1 N1 C7 C8 162.77(19) .
C6 N1 C7 C8 -26.9(2) .
Cu1 O13 C36 C35 -20.6(4) .
Cu1 O13 C36 C37 155.93(16) .
C34 C35 C36 O13 -0.8(5) .
C34 C35 C36 C37 -177.2(2) .
Cu1 O12 C34 C35 25.0(4) .
Cu1 O12 C34 C33 -150.7(2) .
C36 C35 C34 O12 -4.5(5) .
C36 C35 C34 C33 171.1(3) .
O13 C36 C37 F29 35.6(3) .
C35 C36 C37 F29 -147.4(2) .
O13 C36 C37 F28 157.2(2) .
C35 C36 C37 F28 -25.8(3) .
O13 C36 C37 F30 -83.1(3) .
C35 C36 C37 F30 93.9(3) .
O12 C34 C33 F27 -156.8(3) .
C35 C34 C33 F27 26.9(4) .
O12 C34 C33 F26 -34.3(4) .
C35 C34 C33 F26 149.5(3) .
O12 C34 C33 F25 83.3(3) .
C35 C34 C33 F25 -92.9(3) .
Pr1 O5 C19 C20 -4.8(4) .
Pr1 O5 C19 C18 176.15(16) .
Pr1 O6 C21 C20 11.5(4) .
Pr1 O6 C21 C22 -172.88(16) .
O2 N2 C8 C12 45.2(3) .
C6 N2 C8 C12 -144.8(2) .
O2 N2 C8 C11 -75.5(2) .
C6 N2 C8 C11 94.5(2) .
O2 N2 C8 C7 166.67(19) .
C6 N2 C8 C7 -23.3(2) .
N1 C7 C8 C12 145.8(2) .
C9 C7 C8 C12 -95.5(3) .
C10 C7 C8 C12 33.8(3) .
N1 C7 C8 N2 27.5(2) .
C9 C7 C8 N2 146.2(2) .
C10 C7 C8 N2 -84.4(2) .
N1 C7 C8 C11 -85.2(2) .
C9 C7 C8 C11 33.5(3) .
C10 C7 C8 C11 162.9(2) .
O5 C19 C20 C21 -5.4(4) .
C18 C19 C20 C21 173.6(2) .
O6 C21 C20 C19 1.8(4) .
C22 C21 C20 C19 -173.6(2) .
C4 C3 C2 C1 2.4(4) .
Br2 C3 C2 C1 -178.40(17) .
O1 N1 C6 N2 -176.79(19) .
C7 N1 C6 N2 13.4(3) .
O1 N1 C6 C1 8.7(4) .
C7 N1 C6 C1 -161.1(2) .
O2 N2 C6 N1 176.9(2) .
C8 N2 C6 N1 7.3(3) .
O2 N2 C6 C1 -8.6(4) .
C8 N2 C6 C1 -178.2(2) .
Cu1 O10 C29 C30 -6.2(4) .
Cu1 O10 C29 C28 175.29(16) .
C31 C30 C29 O10 -5.5(4) .
C31 C30 C29 C28 172.8(2) .
Pr1 O4 C16 C15 21.7(4) .
Pr1 O4 C16 C17 -159.25(17) .
F4 C17 C16 O4 -133.8(3) .
F5 C17 C16 O4 106.3(3) .
F6 C17 C16 O4 -13.8(3) .
F4 C17 C16 C15 45.3(3) .
F5 C17 C16 C15 -74.6(3) .
F6 C17 C16 C15 165.3(2) .
Pr1 O3 C14 C15 -15.3(4) .
Pr1 O3 C14 C13 167.94(15) .
F3 C13 C14 O3 -165.3(2) .
F2 C13 C14 O3 74.8(3) .
F1 C13 C14 O3 -43.7(3) .
F3 C13 C14 C15 17.5(3) .
F2 C13 C14 C15 -102.3(3) .
F1 C13 C14 C15 139.1(2) .
C4 N3 C5 C1 2.7(4) .
Cu1 N3 C5 C1 -172.66(18) .
O10 C29 C28 F20 61.4(3) .
C30 C29 C28 F20 -117.1(3) .
O10 C29 C28 F21 -177.2(2) .
C30 C29 C28 F21 4.2(3) .
O10 C29 C28 F19 -57.1(3) .
C30 C29 C28 F19 124.3(3) .
C5 N3 C4 C3 -1.4(4) .
Cu1 N3 C4 C3 173.77(18) .
C2 C3 C4 N3 -1.1(4) .
Br2 C3 C4 N3 179.63(18) .
Pr1 O7 C24 C25 -17.9(4) .
Pr1 O7 C24 C23 160.49(17) .
O6 C21 C22 F12 43.6(3) .
C20 C21 C22 F12 -140.3(2) .
O6 C21 C22 F11 -75.7(3) .
C20 C21 C22 F11 100.4(3) .
O6 C21 C22 F10 164.4(2) .
C20 C21 C22 F10 -19.5(3) .
N3 C5 C1 C2 -1.3(4) .
N3 C5 C1 C6 173.3(2) .
C3 C2 C1 C5 -1.2(3) .
C3 C2 C1 C6 -175.5(2) .
N1 C6 C1 C5 27.0(3) .
N2 C6 C1 C5 -146.6(2) .
N1 C6 C1 C2 -158.6(2) .
N2 C6 C1 C2 27.8(4) .
O5 C19 C18 F8 45.6(3) .
C20 C19 C18 F8 -133.5(3) .
O5 C19 C18 F9 166.6(2) .
C20 C19 C18 F9 -12.6(4) .
O5 C19 C18 F7 -72.9(3) .
C20 C19 C18 F7 108.0(3) .
O7 C24 C25 C26 -3.4(4) .
C23 C24 C25 C26 178.2(2) .
O3 C14 C15 C16 -7.0(4) .
C13 C14 C15 C16 169.7(2) .
O4 C16 C15 C14 4.2(4) .
C17 C16 C15 C14 -174.8(2) .
Pr1 O8 C26 C25 24.9(4) .
Pr1 O8 C26 C27 -157.34(17) .
C24 C25 C26 O8 0.3(4) .
C24 C25 C26 C27 -177.5(2) .
F17 C27 C26 O8 150.5(2) .
F16 C27 C26 O8 -88.1(3) .
F18 C27 C26 O8 29.8(3) .
F17 C27 C26 C25 -31.4(3) .
F16 C27 C26 C25 90.0(3) .
F18 C27 C26 C25 -152.2(2) .
O7 C24 C23 F13 18.9(4) .
C25 C24 C23 F13 -162.5(2) .
O7 C24 C23 F15 139.6(3) .
C25 C24 C23 F15 -41.8(3) .
O7 C24 C23 F14 -100.8(3) .
C25 C24 C23 F14 77.9(3) .
Cu1 O11 C31 C30 8.4(4) .
Cu1 O11 C31 C32 -172.9(2) .
C29 C30 C31 O11 4.2(5) .
C29 C30 C31 C32 -174.4(3) .
F22 C32 C31 O11 -175.7(4) .
F24 C32 C31 O11 54.3(4) .
F23 C32 C31 O11 -59.2(4) .
F22 C32 C31 C30 3.1(5) .
F24 C32 C31 C30 -126.9(3) .
F23 C32 C31 C30 119.6(3) .
