#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:59:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179874 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/70/7017088.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_7017088
loop_
_publ_author_name
'Mikhalyova, Elena A.'
'Kolotilov, Sergey V.'
'Zeller, Matthias'
'Thompson, Laurence K.'
'Addison, Anthony W.'
'Pavlishchuk, Vitaly V.'
'Hunter, Allen D.'
_publ_section_title
;
 Synthesis, structure and magnetic properties of Nd(3+) and Pr(3+) 2D
 polymers with tetrafluoro-p-phthalate.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10989
_journal_page_last               10996
_journal_paper_doi               10.1039/c1dt11237f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C18 H14 F6 N2 O8 Pr, C3 H7 N O, 0.6835(C3 H7 N O)'
_chemical_formula_sum            'C23.05 H25.78 F6 N3.68 O9.68 Pr'
_chemical_formula_weight         763.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.703(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.194(2)
_cell_length_b                   11.4347(12)
_cell_length_c                   11.7160(12)
_cell_measurement_reflns_used    7216
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      2.61
_cell_volume                     2963.3(5)
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_molecular_graphics    'SHELXTL 6.10'
_computing_publication_material  'SHELXTL 6.10'
_computing_structure_refinement  'SHELXTL 6.10'
_computing_structure_solution    'SHELXTL 6.10 (Bruker, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14033
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT+ (Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520.7
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 3408 Friedel pairs'
_refine_ls_abs_structure_Flack   0.455(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7263
_refine_ls_number_restraints     239
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0535P)²+9.4628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                7125
_reflns_number_total             7263
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1dt11237f.txt
_cod_data_source_block           06mz215m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7017088
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.081617(7) -0.00232(7) 0.102679(13) 0.01838(7) Uani 1 1 d . . .
C1 C -0.07921(18) 0.0130(5) 0.1504(3) 0.0179(12) Uani 1 1 d . . .
C2 C -0.08030(17) 0.0079(11) 0.2804(3) 0.0218(13) Uani 1 1 d . . .
C3 C -0.0729(4) -0.0990(8) 0.3433(7) 0.0293(17) Uani 1 1 d . . .
C4 C -0.0729(4) -0.1038(8) 0.4546(8) 0.0318(17) Uani 1 1 d . . .
C5 C -0.08076(17) 0.0003(14) 0.5211(3) 0.0270(8) Uani 1 1 d . . .
C6 C -0.0883(4) 0.0999(8) 0.4634(7) 0.0330(19) Uani 1 1 d . . .
C7 C -0.0896(4) 0.1035(9) 0.3375(7) 0.037(2) Uani 1 1 d . . .
C8 C -0.07867(18) 0.0034(11) 0.6516(3) 0.0253(9) Uani 1 1 d . . .
C9 C 0.0000 0.2399(8) 0.0000 0.030(2) Uani 1 2 d S . .
C11 C 0.0497(3) 0.4375(6) -0.0357(7) 0.0249(15) Uani 1 1 d . . .
C10 C 0.0000 0.3720(9) 0.0000 0.026(2) Uani 1 2 d S . .
C12 C 0.0458(4) 0.5584(7) -0.0352(7) 0.0337(18) Uani 1 1 d . . .
C13 C 0.0000 0.6187(7) 0.0000 0.0223(19) Uani 1 2 d S . .
C14 C 0.0000 0.7534(8) 0.0000 0.0205(18) Uani 1 2 d S . .
F1 F -0.0643(3) -0.1986(4) 0.2825(4) 0.0585(14) Uani 1 1 d . . .
F2 F -0.0657(3) -0.2069(4) 0.5085(4) 0.0587(15) Uani 1 1 d . . .
F3 F -0.0958(3) 0.2035(5) 0.5139(4) 0.070(2) Uani 1 1 d . . .
F4 F -0.0956(3) 0.2058(5) 0.2877(4) 0.078(2) Uani 1 1 d . . .
F5 F 0.0953(3) 0.3797(5) -0.0775(6) 0.0568(18) Uani 1 1 d . . .
F6 F 0.0957(2) 0.6125(4) -0.0721(5) 0.0467(15) Uani 1 1 d . . .
O1 O -0.02928(12) -0.0081(6) 0.1094(2) 0.0250(6) Uani 1 1 d . . .
O2 O -0.12674(15) 0.0288(3) 0.0914(3) 0.0334(10) Uani 1 1 d . . .
O3 O -0.0594(2) 0.0855(4) 0.7055(3) 0.0322(8) Uani 1 1 d . . .
O4 O -0.0966(2) -0.0922(3) 0.6992(3) 0.0377(9) Uani 1 1 d . . .
O5 O 0.0459(2) 0.1940(4) 0.0524(4) 0.0280(11) Uani 1 1 d . . .
O6 O 0.0439(2) 0.8011(4) 0.0512(5) 0.0303(11) Uani 1 1 d . . .
O8 O 0.17078(16) -0.1271(3) 0.1000(4) 0.0332(8) Uani 1 1 d D . .
C15 C 0.1776(2) -0.2334(5) 0.1109(6) 0.0480(16) Uani 0.3165(60) 1 d PD A 1
H15 H 0.1477 -0.2795 0.1431 0.058 Uiso 0.3165(60) 1 calc PR A 1
N1 N 0.2286(7) -0.2841(12) 0.0764(15) 0.043(2) Uani 0.3165(60) 1 d PDU A 1
C16 C 0.2823(8) -0.215(2) 0.073(4) 0.052(4) Uani 0.3165(60) 1 d PDU A 1
H16A H 0.2732 -0.1331 0.0903 0.078 Uiso 0.3165(60) 1 calc PR A 1
H16B H 0.2970 -0.2196 -0.0036 0.078 Uiso 0.3165(60) 1 calc PR A 1
H16C H 0.3135 -0.2442 0.1298 0.078 Uiso 0.3165(60) 1 calc PR A 1
C17 C 0.2284(11) -0.4045(14) 0.044(3) 0.084(5) Uani 0.3165(60) 1 d PDU A 1
H17A H 0.1886 -0.4385 0.0547 0.125 Uiso 0.3165(60) 1 calc PR A 1
H17B H 0.2595 -0.4465 0.0923 0.125 Uiso 0.3165(60) 1 calc PR A 1
H17C H 0.2368 -0.4113 -0.0363 0.125 Uiso 0.14(18) 1 calc PR A 1
C15B C 0.1776(2) -0.2334(5) 0.1109(6) 0.0480(16) Uani 0.6835(60) 1 d P A 2
H15B H 0.1421 -0.2790 0.1144 0.058 Uiso 0.6835(60) 1 calc PR A 2
N1B N 0.2299(3) -0.2906(6) 0.1183(6) 0.043(2) Uani 0.6835(60) 1 d PD A 2
C16B C 0.2859(4) -0.2274(11) 0.1019(14) 0.052(4) Uani 0.6835(60) 1 d PD A 2
H16D H 0.2766 -0.1452 0.0844 0.078 Uiso 0.6835(60) 1 calc PR A 2
H16E H 0.3056 -0.2625 0.0384 0.078 Uiso 0.6835(60) 1 calc PR A 2
H16F H 0.3131 -0.2321 0.1721 0.078 Uiso 0.6835(60) 1 calc PR A 2
C17B C 0.2346(5) -0.4135(8) 0.1416(16) 0.084(5) Uani 0.6835(60) 1 d PD A 2
H17D H 0.1942 -0.4457 0.1496 0.125 Uiso 0.6835(60) 1 calc PR A 2
H17E H 0.2601 -0.4261 0.2129 0.125 Uiso 0.6835(60) 1 calc PR A 2
H17F H 0.2526 -0.4529 0.0784 0.125 Uiso 0.6835(60) 1 calc PR A 2
O9 O 0.1707(2) 0.1188(4) 0.1627(4) 0.0447(11) Uani 1 1 d D . .
N2 N 0.2427(5) 0.2404(13) 0.2513(12) 0.102(5) Uani 0.6835(60) 1 d PDU A 3
C18 C 0.1874(5) 0.1893(10) 0.2333(11) 0.072(4) Uani 0.6835(60) 1 d PDU A 3
H18A H 0.1582 0.2129 0.2837 0.086 Uiso 0.6835(60) 1 calc PR A 3
C19 C 0.2543(9) 0.317(2) 0.3506(18) 0.149(9) Uani 0.6835(60) 1 d PDU A 3
H19A H 0.2166 0.3291 0.3873 0.224 Uiso 0.6835(60) 1 calc PR A 3
H19B H 0.2696 0.3924 0.3258 0.224 Uiso 0.6835(60) 1 calc PR A 3
H19C H 0.2844 0.2806 0.4054 0.224 Uiso 0.6835(60) 1 calc PR A 3
C20 C 0.2922(5) 0.2066(15) 0.1856(11) 0.081(4) Uani 0.6835(60) 1 d PDU A 3
H20A H 0.2781 0.1485 0.1280 0.121 Uiso 0.6835(60) 1 calc PR A 3
H20B H 0.3247 0.1728 0.2369 0.121 Uiso 0.6835(60) 1 calc PR A 3
H20C H 0.3074 0.2755 0.1474 0.121 Uiso 0.6835(60) 1 calc PR A 3
N2B N 0.2443(10) 0.247(2) 0.212(3) 0.102(5) Uani 0.3165(60) 1 d PD A 4
C18B C 0.1890(10) 0.2200(16) 0.154(2) 0.072(4) Uani 0.3165(60) 1 d PD A 4
H18B H 0.1664 0.2766 0.1089 0.086 Uiso 0.3165(60) 1 calc PR A 4
C19B C 0.272(2) 0.357(3) 0.240(4) 0.149(9) Uani 0.3165(60) 1 d PD A 4
H19D H 0.2496 0.4201 0.2003 0.224 Uiso 0.3165(60) 1 calc PR A 4
H19E H 0.3140 0.3566 0.2175 0.224 Uiso 0.3165(60) 1 calc PR A 4
H19F H 0.2732 0.3695 0.3233 0.224 Uiso 0.3165(60) 1 calc PR A 4
C20B C 0.2687(11) 0.140(3) 0.264(3) 0.081(4) Uani 0.3165(60) 1 d PD A 4
H20D H 0.2455 0.0725 0.2326 0.121 Uiso 0.3165(60) 1 calc PR A 4
H20E H 0.2659 0.1430 0.3473 0.121 Uiso 0.3165(60) 1 calc PR A 4
H20F H 0.3112 0.1310 0.2485 0.121 Uiso 0.3165(60) 1 calc PR A 4
N3 N 0.2937(5) -0.0024(16) 0.4347(9) 0.096(3) Uiso 0.6835(60) 1 d PD . .
C23 C 0.3564(6) -0.022(2) 0.4170(15) 0.113(6) Uiso 0.6835(60) 1 d PD . .
H23A H 0.3815 0.0355 0.4606 0.169 Uiso 0.6835(60) 1 calc PR . .
H23B H 0.3623 -0.0145 0.3354 0.169 Uiso 0.6835(60) 1 calc PR . .
H23C H 0.3681 -0.1011 0.4430 0.169 Uiso 0.6835(60) 1 calc PR . .
O10 O 0.2281(7) 0.1012(13) 0.5332(13) 0.123(5) Uiso 0.6835(60) 1 d PD . .
C21 C 0.2779(10) 0.089(2) 0.505(2) 0.170(11) Uiso 0.6835(60) 1 d PD . .
H21A H 0.3081 0.1442 0.5311 0.204 Uiso 0.6835(60) 1 calc PR . .
C22 C 0.2468(10) -0.077(2) 0.380(2) 0.141(9) Uiso 0.6835(60) 1 d PD . .
H22A H 0.2072 -0.0516 0.4015 0.212 Uiso 0.6835(60) 1 calc PR . .
H22B H 0.2539 -0.1584 0.4054 0.212 Uiso 0.6835(60) 1 calc PR . .
H22C H 0.2478 -0.0730 0.2968 0.212 Uiso 0.6835(60) 1 calc PR . .
O11 O 1.0118(8) 0.4342(19) 0.6657(18) 0.346(16) Uiso 1 1 d D . .
N4 N 0.9306(7) 0.5317(12) 0.7165(14) 0.244(10) Uiso 1 1 d D . .
C24A C 0.9855(7) 0.5260(15) 0.6791(13) 0.086(6) Uiso 0.559(16) 1 d PD B 5
H24A H 1.0051 0.5969 0.6620 0.104 Uiso 0.559(16) 1 calc PR B 5
C25A C 0.9032(15) 0.6383(19) 0.746(4) 0.30(4) Uiso 0.559(16) 1 d PD B 5
H25A H 0.9270 0.7042 0.7207 0.457 Uiso 0.559(16) 1 calc PR B 5
H25B H 0.9014 0.6421 0.8292 0.457 Uiso 0.559(16) 1 calc PR B 5
H25C H 0.8621 0.6424 0.7083 0.457 Uiso 0.559(16) 1 calc PR B 5
C26A C 0.9034(7) 0.4216(13) 0.7465(15) 0.072(5) Uiso 0.559(16) 1 d PD B 5
H26A H 0.9273 0.3566 0.7197 0.108 Uiso 0.559(16) 1 calc PR B 5
H26B H 0.8621 0.4172 0.7103 0.108 Uiso 0.559(16) 1 calc PR B 5
H26C H 0.9025 0.4168 0.8299 0.108 Uiso 0.559(16) 1 calc PR B 5
C24B C 0.9589(7) 0.4286(12) 0.6986(15) 0.064(5) Uiso 0.441(16) 1 d PD B 6
H24B H 0.9399 0.3556 0.7104 0.077 Uiso 0.441(16) 1 calc PR B 6
C25B C 0.8734(8) 0.5255(19) 0.764(2) 0.090(8) Uiso 0.441(16) 1 d PD B 6
H25D H 0.8574 0.6046 0.7728 0.135 Uiso 0.441(16) 1 calc PR B 6
H25E H 0.8784 0.4874 0.8393 0.135 Uiso 0.441(16) 1 calc PR B 6
H25F H 0.8451 0.4801 0.7131 0.135 Uiso 0.441(16) 1 calc PR B 6
C26B C 0.9618(10) 0.6335(14) 0.694(2) 0.089(8) Uiso 0.441(16) 1 d PD B 6
H26D H 0.9334 0.6994 0.6865 0.134 Uiso 0.441(16) 1 calc PR B 6
H26E H 0.9812 0.6242 0.6220 0.134 Uiso 0.441(16) 1 calc PR B 6
H26F H 0.9927 0.6488 0.7565 0.134 Uiso 0.441(16) 1 calc PR B 6
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'
Pr Pr -0.2180 2.8214 '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'
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 141.53(16) . .
O5 Pr1 O6 133.36(9) . 1_545
O8 Pr1 O6 73.86(14) . 1_545
O5 Pr1 O9 77.80(17) . .
O8 Pr1 O9 72.57(14) . .
O6 Pr1 O9 146.30(16) 1_545 .
O5 Pr1 O1 74.2(2) . .
O8 Pr1 O1 142.69(18) . .
O6 Pr1 O1 70.32(19) 1_545 .
O9 Pr1 O1 141.53(19) . .
O5 Pr1 O4 127.62(14) . 2_556
O8 Pr1 O4 74.28(14) . 2_556
O6 Pr1 O4 82.55(17) 1_545 2_556
O9 Pr1 O4 85.68(16) . 2_556
O1 Pr1 O4 90.93(14) . 2_556
O5 Pr1 O3 76.56(15) . 2_556
O8 Pr1 O3 117.20(14) . 2_556
O6 Pr1 O3 119.40(16) 1_545 2_556
O9 Pr1 O3 74.67(15) . 2_556
O1 Pr1 O3 73.56(13) . 2_556
O4 Pr1 O3 51.10(11) 2_556 2_556
O5 Pr1 O2 78.59(15) . 2
O8 Pr1 O2 72.31(13) . 2
O6 Pr1 O2 93.36(15) 1_545 2
O9 Pr1 O2 79.30(13) . 2
O1 Pr1 O2 119.42(10) . 2
O4 Pr1 O2 146.13(13) 2_556 2
O3 Pr1 O2 147.11(12) 2_556 2
O5 Pr1 O1 71.86(19) . 2
O8 Pr1 O1 105.43(15) . 2
O6 Pr1 O1 68.5(2) 1_545 2
O9 Pr1 O1 124.01(15) . 2
O1 Pr1 O1 70.66(9) . 2
O4 Pr1 O1 149.41(17) 2_556 2
O3 Pr1 O1 137.25(14) 2_556 2
O2 Pr1 O1 49.56(9) 2 2
O5 Pr1 C8 100.8(3) . 2_556
O8 Pr1 C8 96.35(19) . 2_556
O6 Pr1 C8 103.3(3) 1_545 2_556
O9 Pr1 C8 77.65(19) . 2_556
O1 Pr1 C8 82.22(10) . 2_556
O4 Pr1 C8 26.9(3) 2_556 2_556
O3 Pr1 C8 24.3(3) 2_556 2_556
O2 Pr1 C8 156.51(14) 2 2_556
O1 Pr1 C8 152.87(9) 2 2_556
O5 Pr1 C1 74.05(16) . 2
O8 Pr1 C1 88.28(14) . 2
O6 Pr1 C1 80.26(18) 1_545 2
O9 Pr1 C1 101.53(15) . 2
O1 Pr1 C1 95.58(10) . 2
O4 Pr1 C1 158.33(14) 2_556 2
O3 Pr1 C1 150.47(14) 2_556 2
O2 Pr1 C1 24.29(11) 2 2
O1 Pr1 C1 25.27(10) 2 2
C8 Pr1 C1 174.8(3) 2_556 2
O2 C1 O1 123.6(4) . .
O2 C1 C2 119.0(4) . .
O1 C1 C2 117.2(4) . .
O2 C1 Pr1 60.1(2) . 2
O1 C1 Pr1 63.6(2) . 2
C2 C1 Pr1 174.1(6) . 2
C7 C2 C3 117.8(4) . .
C7 C2 C1 119.6(9) . .
C3 C2 C1 122.5(8) . .
C4 C3 F1 119.9(7) . .
C4 C3 C2 122.8(6) . .
F1 C3 C2 117.3(7) . .
C3 C4 F2 119.8(7) . .
C3 C4 C5 121.0(7) . .
F2 C4 C5 119.1(8) . .
C6 C5 C4 116.7(4) . .
C6 C5 C8 118.8(11) . .
C4 C5 C8 124.5(12) . .
C5 C6 F3 123.3(7) . .
C5 C6 C7 121.6(7) . .
F3 C6 C7 115.1(6) . .
C2 C7 F4 122.3(8) . .
C2 C7 C6 119.9(7) . .
F4 C7 C6 117.6(7) . .
O3 C8 O4 122.9(4) . .
O3 C8 C5 122.0(9) . .
O4 C8 C5 115.0(9) . .
O3 C8 Pr1 61.7(2) . 2_556
O4 C8 Pr1 61.4(2) . 2_556
C5 C8 Pr1 176.0(7) . 2_556
O5 C9 O5 130.8(9) 2 .
O5 C9 C10 114.6(5) 2 .
O5 C9 C10 114.6(5) . .
F5 C11 C12 123.1(8) . .
F5 C11 C10 118.4(7) . .
C12 C11 C10 118.2(8) . .
C11 C10 C11 116.6(9) . 2
C11 C10 C9 121.7(4) . .
C11 C10 C9 121.7(4) 2 .
C13 C12 F6 121.7(8) . .
C13 C12 C11 124.9(8) . .
F6 C12 C11 113.4(8) . .
C12 C13 C12 117.1(10) 2 .
C12 C13 C14 121.4(5) 2 .
C12 C13 C14 121.4(5) . .
O6 C14 O6 127.4(9) . 2
O6 C14 C13 116.3(5) . .
O6 C14 C13 116.3(5) 2 .
C1 O1 Pr1 155.8(3) . .
C1 O1 Pr1 91.2(2) . 2
Pr1 O1 Pr1 109.26(9) . 2
C1 O2 Pr1 95.6(3) . 2
C8 O3 Pr1 94.0(4) . 2_556
C8 O4 Pr1 91.7(4) . 2_556
C9 O5 Pr1 137.3(5) . .
C14 O6 Pr1 140.0(5) . 1_565
C15 O8 Pr1 132.0(4) . .
O8 C15 N1 119.3(8) . .
O8 C15 H15 120.4 . .
N1 C15 H15 120.4 . .
C15 N1 C17 120.3(12) . .
C15 N1 C16 119.0(11) . .
C17 N1 C16 120.7(13) . .
N1 C16 H16A 109.5 . .
N1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N1 C17 H17A 109.5 . .
N1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C17B N1B C16B 117.4(7) . .
N1B C16B H16D 109.5 . .
N1B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
N1B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
N1B C17B H17D 109.5 . .
N1B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
N1B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C18 O9 C18B 48.7(13) . .
C18 O9 Pr1 140.7(7) . .
C18B O9 Pr1 139.7(12) . .
C18 N2 C20 121.2(10) . .
C18 N2 C19 118.5(12) . .
C20 N2 C19 119.5(11) . .
O9 C18 N2 128.6(11) . .
O9 C18 H18A 115.7 . .
N2 C18 H18A 115.7 . .
N2 C19 H19A 109.5 . .
N2 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N2 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N2 C20 H20A 109.5 . .
N2 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N2 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18B N2B C19B 132(2) . .
C18B N2B C20B 107.6(17) . .
C19B N2B C20B 120.0(17) . .
O9 C18B N2B 116.8(18) . .
O9 C18B H18B 121.6 . .
N2B C18B H18B 121.6 . .
N2B C19B H19D 109.5 . .
N2B C19B H19E 109.5 . .
H19D C19B H19E 109.5 . .
N2B C19B H19F 109.5 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.5 . .
N2B C20B H20D 109.5 . .
N2B C20B H20E 109.5 . .
H20D C20B H20E 109.5 . .
N2B C20B H20F 109.5 . .
H20D C20B H20F 109.5 . .
H20E C20B H20F 109.5 . .
C21 N3 C23 119.7(17) . .
C21 N3 C22 119.8(16) . .
C23 N3 C22 120.5(17) . .
N3 C23 H23A 109.5 . .
N3 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N3 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O10 C21 N3 122.4(19) . .
O10 C21 H21A 118.8 . .
N3 C21 H21A 118.8 . .
N3 C22 H22A 109.5 . .
N3 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N3 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24A O11 C24B 62.5(11) . .
C24A N4 C24B 57.3(10) . .
C24A N4 C26B 59.6(11) . .
C24B N4 C26B 116.9(11) . .
C24A N4 C25A 123.1(13) . .
C24B N4 C25A 175(3) . .
C26B N4 C25A 63.7(14) . .
C24A N4 C25B 173.2(15) . .
C24B N4 C25B 116.9(11) . .
C26B N4 C25B 126.0(13) . .
C25A N4 C25B 62.3(16) . .
C24A N4 C26A 116.6(10) . .
C24B N4 C26A 59.5(10) . .
C26B N4 C26A 174.4(17) . .
C25A N4 C26A 119.4(13) . .
C25B N4 C26A 57.4(11) . .
O11 C24A N4 123.2(13) . .
O11 C24A H24A 118.4 . .
N4 C24A H24A 118.4 . .
N4 C25A H25A 109.5 . .
N4 C25A H25B 109.5 . .
H25A C25A H25B 109.5 . .
N4 C25A H25C 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
N4 C26A H26A 109.5 . .
N4 C26A H26B 109.5 . .
H26A C26A H26B 109.5 . .
N4 C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
O11 C24B N4 117.0(13) . .
O11 C24B H24B 121.5 . .
N4 C24B H24B 121.5 . .
N4 C25B H25D 109.5 . .
N4 C25B H25E 109.5 . .
H25D C25B H25E 109.5 . .
N4 C25B H25F 109.5 . .
H25D C25B H25F 109.5 . .
H25E C25B H25F 109.5 . .
N4 C26B H26D 109.5 . .
N4 C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
N4 C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O5 2.436(5) .
Pr1 O8 2.442(3) .
Pr1 O6 2.457(5) 1_545
Pr1 O9 2.468(4) .
Pr1 O1 2.470(3) .
Pr1 O4 2.536(3) 2_556
Pr1 O3 2.546(4) 2_556
Pr1 O2 2.583(3) 2
Pr1 O1 2.656(2) 2
Pr1 C8 2.886(4) 2_556
Pr1 C1 2.966(4) 2
C1 O2 1.226(5) .
C1 O1 1.267(5) .
C1 C2 1.526(5) .
C1 Pr1 2.966(4) 2
C2 C7 1.307(15) .
C2 C3 1.430(14) .
C3 C4 1.305(15) .
C3 F1 1.365(9) .
C4 F2 1.341(10) .
C4 C5 1.441(16) .
C5 C6 1.329(18) .
C5 C8 1.526(5) .
C6 F3 1.341(11) .
C6 C7 1.474(14) .
C7 F4 1.310(11) .
C8 O3 1.190(12) .
C8 O4 1.305(11) .
C8 Pr1 2.886(4) 2_556
C9 O5 1.261(6) 2
C9 O5 1.261(6) .
C9 C10 1.510(14) .
C11 F5 1.334(8) .
C11 C12 1.385(5) .
C11 C10 1.425(9) .
C10 C11 1.425(9) 2
C12 C13 1.323(10) .
C12 F6 1.369(9) .
C13 C12 1.323(10) 2
C13 C14 1.541(12) .
C14 O6 1.230(6) .
C14 O6 1.230(6) 2
O1 Pr1 2.656(2) 2
O2 Pr1 2.583(3) 2
O3 Pr1 2.546(4) 2_556
O4 Pr1 2.536(3) 2_556
O6 Pr1 2.457(5) 1_565
O8 C15 1.230(7) .
C15 N1 1.361(12) .
C15 H15 0.9500 .
N1 C17 1.428(13) .
N1 C16 1.436(13) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
N1B C17B 1.435(10) .
N1B C16B 1.464(9) .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
O9 C18 1.193(11) .
O9 C18B 1.234(15) .
N2 C18 1.360(12) .
N2 C20 1.445(12) .
N2 C19 1.462(12) .
C18 H18A 0.9500 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
N2B C18B 1.389(16) .
N2B C19B 1.432(14) .
N2B C20B 1.460(15) .
C18B H18B 0.9500 .
C19B H19D 0.9800 .
C19B H19E 0.9800 .
C19B H19F 0.9800 .
C20B H20D 0.9800 .
C20B H20E 0.9800 .
C20B H20F 0.9800 .
N3 C21 1.394(16) .
N3 C23 1.442(12) .
N3 C22 1.456(14) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
O10 C21 1.188(15) .
C21 H21A 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
O11 C24A 1.218(14) .
O11 C24B 1.266(15) .
N4 C24A 1.328(13) .
N4 C24B 1.361(13) .
N4 C26B 1.391(12) .
N4 C25A 1.418(13) .
N4 C25B 1.431(12) .
N4 C26A 1.452(12) .
C24A H24A 0.9500 .
C25A H25A 0.9800 .
C25A H25B 0.9800 .
C25A H25C 0.9800 .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
C24B H24B 0.9500 .
C25B H25D 0.9800 .
C25B H25E 0.9800 .
C25B H25F 0.9800 .
C26B H26D 0.9800 .
C26B H26E 0.9800 .
C26B H26F 0.9800 .
