#------------------------------------------------------------------------------
#$Date: 2022-10-18 02:03:05 +0300 (Tue, 18 Oct 2022) $
#$Revision: 278620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711506.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_7711506
loop_
_publ_author_name
'Douib, Haiet'
'Flores Gonzalez, Jessica'
'Speed, Saskia'
'Montigaud, Vincent'
'Lefeuvre, Bertrand'
'Dorcet, Vincent'
'Riobé, François'
'Maury, Olivier'
'Gouasmia, Abdelkrim'
'Le Guennic, Boris'
'Cador, Olivier'
'Pointillart, Fabrice'
_publ_section_title
;
 Modulation of the magnetic and photophysical properties in 3d--4f and
 4f--4f′ heterobimetallic complexes involving a
 tetrathiafulvalene-based ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02375J
_journal_year                    2022
_chemical_formula_moiety
'8(C49 H33 F18 N8 O6 Pr S6), 2(C6 H14), C H2 Cl2'
_chemical_formula_sum            'C405 H294 Cl2 F144 N64 O48 Pr8 S48'
_chemical_formula_weight         12298.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-31 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.934(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   42.278(14)
_cell_length_b                   11.697(4)
_cell_length_c                   50.539(17)
_cell_measurement_reflns_used    2355
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.74
_cell_measurement_theta_min      2.73
_cell_volume                     24960(15)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2119
_diffrn_reflns_av_unetI/netI     0.3225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            72888
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.675
_diffrn_reflns_theta_min         2.727
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       board
_exptl_crystal_F_000             12252
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.495
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.00137(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1540
_refine_ls_number_reflns         29067
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.2908
_refine_ls_R_factor_gt           0.1259
_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)+(0.1319P)²+87.5972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2758
_refine_ls_wR_factor_ref         0.3487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10203
_reflns_number_total             29067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02375j2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        24960(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7711506
_shelx_shelxl_version_number     2014/7
_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.0780(8) 0.531(4) -0.0885(9) 0.26(2) Uani 1 1 d D . . . .
H1A H 0.0793 0.4635 -0.0991 0.394 Uiso 1 1 calc R U . . .
H1B H 0.0733 0.5106 -0.0708 0.394 Uiso 1 1 calc R U . . .
H1C H 0.0615 0.5799 -0.0959 0.394 Uiso 1 1 calc R U . . .
C2 C 0.1078(6) 0.591(2) -0.0882(6) 0.125(9) Uani 1 1 d D . . . .
H2A H 0.1127 0.6111 -0.1062 0.150 Uiso 1 1 calc R U . . .
H2B H 0.1245 0.5417 -0.0809 0.150 Uiso 1 1 calc R U . . .
C3 C 0.1061(5) 0.700(2) -0.0713(5) 0.105(8) Uani 1 1 d . . . . .
H3A H 0.1044 0.6801 -0.0528 0.125 Uiso 1 1 calc R U . . .
H3B H 0.0877 0.7450 -0.0770 0.125 Uiso 1 1 calc R U . . .
C4A C 0.2487(13) 0.504(4) -0.1223(8) 0.145(13) Uani 0.63(3) 1 d . . P A 1
H4A H 0.2585 0.4392 -0.1134 0.217 Uiso 0.63(3) 1 calc R U P A 1
H4B H 0.2338 0.4774 -0.1359 0.217 Uiso 0.63(3) 1 calc R U P A 1
H4C H 0.2646 0.5493 -0.1301 0.217 Uiso 0.63(3) 1 calc R U P A 1
C5A C 0.2315(19) 0.576(5) -0.1023(12) 0.145(13) Uani 0.63(3) 1 d . . P A 1
H5A H 0.2164 0.5262 -0.0942 0.174 Uiso 0.63(3) 1 calc R U P A 1
H5B H 0.2471 0.5977 -0.0885 0.174 Uiso 0.63(3) 1 calc R U P A 1
C4B C 0.264(2) 0.536(7) -0.1028(14) 0.145(13) Uani 0.37(3) 1 d . . P A 2
H4D H 0.2693 0.4567 -0.1014 0.217 Uiso 0.37(3) 1 calc R U P A 2
H4E H 0.2739 0.5699 -0.1173 0.217 Uiso 0.37(3) 1 calc R U P A 2
H4F H 0.2701 0.5748 -0.0867 0.217 Uiso 0.37(3) 1 calc R U P A 2
C5B C 0.236(4) 0.544(9) -0.106(2) 0.145(13) Uani 0.37(3) 1 d . U P A 2
H5D H 0.2268 0.5045 -0.0918 0.174 Uiso 0.37(3) 1 calc R U P A 2
H5E H 0.2306 0.4996 -0.1222 0.174 Uiso 0.37(3) 1 calc R U P A 2
C6 C 0.2168(5) 0.666(2) -0.1099(4) 0.105(9) Uani 1 1 d . U . . .
H6A H 0.1949 0.6461 -0.1142 0.126 Uiso 1 1 calc R U . A 1
H6B H 0.2258 0.6924 -0.1261 0.126 Uiso 1 1 calc R U . A 1
C7 C 0.1708(4) 0.7031(16) -0.0566(3) 0.061(5) Uani 1 1 d . . . . .
C8 C 0.2008(4) 0.7162(15) -0.0587(3) 0.059(5) Uani 1 1 d . . . . .
C9 C 0.1977(4) 0.6026(13) -0.0154(3) 0.050(4) Uani 1 1 d . . . . .
C10 C 0.2027(3) 0.5404(13) 0.0066(3) 0.047(4) Uani 1 1 d . . . . .
C11 C 0.2295(3) 0.4586(13) 0.0496(3) 0.046(4) Uani 1 1 d . . . . .
C12 C 0.1959(4) 0.4344(13) 0.0510(3) 0.049(4) Uani 1 1 d . . . . .
C13 C 0.1848(3) 0.3788(12) 0.0732(3) 0.044(4) Uani 1 1 d . . . . .
H13 H 0.1633 0.3623 0.0742 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2061(3) 0.3492(11) 0.0934(3) 0.036(3) Uani 1 1 d . . . . .
C15 C 0.2386(3) 0.3767(11) 0.0923(3) 0.032(3) Uani 1 1 d . . . . .
C16 C 0.2501(3) 0.4304(12) 0.0707(3) 0.043(4) Uani 1 1 d . . . . .
H16 H 0.2715 0.4478 0.0703 0.051 Uiso 1 1 calc R U . . .
C17 C 0.2299(4) 0.2885(12) 0.1299(3) 0.048(4) Uani 1 1 d . . . . .
C18 C 0.2368(4) 0.2369(12) 0.1560(3) 0.047(4) Uani 1 1 d . . . . .
C19 C 0.2129(4) 0.1646(12) 0.1661(3) 0.045(4) Uani 1 1 d . . . . .
H19 H 0.1940 0.1507 0.1565 0.054 Uiso 1 1 calc R U . . .
C20 C 0.2190(5) 0.1164(15) 0.1906(3) 0.062(5) Uani 1 1 d . . . . .
H20 H 0.2038 0.0709 0.1980 0.075 Uiso 1 1 calc R U . . .
C21 C 0.2475(4) 0.1351(14) 0.2040(4) 0.058(4) Uani 1 1 d . . . . .
H21 H 0.2519 0.1014 0.2204 0.069 Uiso 1 1 calc R U . . .
C22 C 0.2690(4) 0.2032(15) 0.1929(3) 0.051(4) Uani 1 1 d . . . . .
H22 H 0.2883 0.2158 0.2021 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2878(3) 0.3358(12) 0.1196(3) 0.039(4) Uani 1 1 d . . . . .
H23A H 0.2967 0.3185 0.1028 0.047 Uiso 1 1 calc R U . . .
H23B H 0.2938 0.2741 0.1317 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3028(3) 0.4430(12) 0.1301(2) 0.039(3) Uani 1 1 d . . . . .
C25 C 0.2870(3) 0.5191(12) 0.1466(3) 0.037(3) Uani 1 1 d . . . . .
H25 H 0.2661 0.5064 0.1507 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3040(3) 0.6151(13) 0.1565(3) 0.037(3) Uani 1 1 d . . . . .
C27 C 0.2587(3) 0.7107(12) 0.1762(3) 0.042(4) Uani 1 1 d . . . . .
H27 H 0.2425 0.6594 0.1717 0.050 Uiso 1 1 calc R U . . .
C28 C 0.2553(3) 0.8137(12) 0.1893(3) 0.049(4) Uani 1 1 d . . . . .
H28 H 0.2369 0.8469 0.1950 0.058 Uiso 1 1 calc R U . . .
C29 C 0.2863(3) 0.8563(12) 0.1917(3) 0.041(4) Uani 1 1 d . . . . .
H29 H 0.2919 0.9247 0.2001 0.050 Uiso 1 1 calc R U . . .
C30 C 0.3336(3) 0.4662(11) 0.1239(3) 0.041(4) Uani 1 1 d . . . . .
H30 H 0.3443 0.4193 0.1125 0.049 Uiso 1 1 calc R U . . .
C31 C 0.3480(3) 0.5604(12) 0.1352(3) 0.040(4) Uani 1 1 d . . . . .
C32 C 0.4026(3) 0.5349(15) 0.1165(3) 0.058(5) Uani 1 1 d . . . . .
H32 H 0.3992 0.4682 0.1067 0.070 Uiso 1 1 calc R U . . .
C33 C 0.4292(3) 0.5918(14) 0.1190(3) 0.056(4) Uani 1 1 d . . . . .
H33 H 0.4484 0.5723 0.1119 0.067 Uiso 1 1 calc R U . . .
C34 C 0.4231(3) 0.6868(13) 0.1341(3) 0.047(4) Uani 1 1 d . . . . .
H34 H 0.4377 0.7441 0.1383 0.056 Uiso 1 1 calc R U . . .
C35 C 0.3158(5) 0.477(2) 0.2358(4) 0.070(5) Uani 1 1 d . . . . .
C36 C 0.3423(4) 0.5221(15) 0.2201(3) 0.048(4) Uani 1 1 d . . . . .
C37 C 0.3657(4) 0.4453(13) 0.2126(3) 0.054(4) Uani 1 1 d . . . . .
H37 H 0.3635 0.3685 0.2169 0.065 Uiso 1 1 calc R U . . .
C38 C 0.3914(4) 0.4771(13) 0.1996(4) 0.053(4) Uani 1 1 d . . . . .
C39 C 0.4181(7) 0.388(2) 0.1937(7) 0.111(10) Uani 1 1 d . . . . .
C40 C 0.4418(4) 0.8015(16) 0.2588(4) 0.096(3) Uani 1 1 d D U . . .
C41 C 0.4127(5) 0.848(2) 0.2413(4) 0.096(3) Uani 1 1 d . . . . .
C42 C 0.3989(5) 0.9492(19) 0.2445(4) 0.096(3) Uani 1 1 d . . . . .
H42 H 0.4083 1.0009 0.2565 0.115 Uiso 1 1 calc R U . . .
C43 C 0.3710(5) 0.9801(19) 0.2306(5) 0.096(3) Uani 1 1 d . . . . .
C44 C 0.3565(5) 1.093(2) 0.2389(5) 0.096(3) Uani 1 1 d . . . . .
C45 C 0.4594(6) 1.004(2) 0.1755(7) 0.112(8) Uani 1 1 d . U . . .
C46 C 0.4254(4) 0.9725(15) 0.1712(4) 0.064(5) Uani 1 1 d . . . . .
C47 C 0.4048(4) 1.0495(15) 0.1600(4) 0.080(6) Uani 1 1 d . . . . .
H47 H 0.4118 1.1227 0.1561 0.096 Uiso 1 1 calc R U . . .
C48 C 0.3728(4) 1.0197(17) 0.1541(4) 0.069(5) Uani 1 1 d . . . . .
C49 C 0.3524(6) 1.109(2) 0.1403(5) 0.191(5) Uani 1 1 d D . . . .
C50 C 0.1918(8) 1.3284(17) -0.0451(5) 0.141(12) Uani 1 1 d . U . . .
H50A H 0.2048 1.3812 -0.0543 0.211 Uiso 1 1 calc R U . . .
H50B H 0.1821 1.2756 -0.0576 0.211 Uiso 1 1 calc R U . . .
H50C H 0.1757 1.3697 -0.0364 0.211 Uiso 1 1 calc R U . . .
C51 C 0.2127(6) 1.2615(18) -0.0241(5) 0.112(8) Uani 1 1 d . U . . .
H51A H 0.2292 1.2205 -0.0328 0.134 Uiso 1 1 calc R U . . .
H51B H 0.2228 1.3148 -0.0116 0.134 Uiso 1 1 calc R U . . .
C52 C 0.1930(4) 1.1790(16) -0.0096(4) 0.076(6) Uani 1 1 d . . . . .
H52A H 0.1757 1.2191 -0.0018 0.091 Uiso 1 1 calc R U . . .
H52B H 0.2057 1.1426 0.0045 0.091 Uiso 1 1 calc R U . . .
C53 C 0.0886(6) 1.256(3) 0.0377(6) 0.154(12) Uani 1 1 d . . . . .
H53A H 0.1045 1.3075 0.0449 0.232 Uiso 1 1 calc R U . . .
H53B H 0.0695 1.2974 0.0331 0.232 Uiso 1 1 calc R U . . .
H53C H 0.0843 1.1987 0.0507 0.232 Uiso 1 1 calc R U . . .
C54 C 0.1013(8) 1.194(3) 0.0112(7) 0.164(13) Uani 1 1 d . U . . .
H54A H 0.1061 1.2526 -0.0015 0.196 Uiso 1 1 calc R U . . .
H54B H 0.1209 1.1541 0.0161 0.196 Uiso 1 1 calc R U . . .
C55 C 0.0788(5) 1.112(2) -0.0017(6) 0.129(10) Uani 1 1 d . U . . .
H55A H 0.0604 1.1524 -0.0091 0.155 Uiso 1 1 calc R U . . .
H55B H 0.0716 1.0582 0.0115 0.155 Uiso 1 1 calc R U . . .
C56 C 0.1282(3) 0.9569(15) -0.0111(3) 0.056(4) Uani 1 1 d . . . . .
C57 C 0.1591(4) 0.9723(15) -0.0117(3) 0.057(4) Uani 1 1 d . . . . .
C58 C 0.1536(4) 0.8167(14) 0.0247(3) 0.052(4) Uani 1 1 d . . . . .
C59 C 0.1573(3) 0.7525(14) 0.0464(3) 0.048(4) Uani 1 1 d . . . . .
C60 C 0.1481(3) 0.6388(12) 0.0895(3) 0.038(3) Uani 1 1 d . . . . .
C61 C 0.1819(3) 0.6655(13) 0.0907(3) 0.047(4) Uani 1 1 d . . . . .
C62 C 0.2015(3) 0.6276(13) 0.1109(3) 0.044(4) Uani 1 1 d . . . . .
H62 H 0.2232 0.6407 0.1108 0.053 Uiso 1 1 calc R U . . .
C63 C 0.1887(3) 0.5688(13) 0.1319(3) 0.044(4) Uani 1 1 d . . . . .
C64 C 0.1553(3) 0.5475(13) 0.1316(3) 0.047(4) Uani 1 1 d . . . . .
C65 C 0.1349(3) 0.5819(12) 0.1098(3) 0.040(3) Uani 1 1 d . . . . .
H65 H 0.1133 0.5662 0.1093 0.048 Uiso 1 1 calc R U . . .
C66 C 0.1793(4) 0.4735(12) 0.1678(3) 0.049(4) Uani 1 1 d . . . . .
C67 C 0.1843(3) 0.4175(12) 0.1934(3) 0.036(3) Uani 1 1 d . . . . .
C68 C 0.2123(3) 0.4335(13) 0.2081(3) 0.043(4) Uani 1 1 d . . . . .
H68 H 0.2278 0.4818 0.2020 0.051 Uiso 1 1 calc R U . . .
C69 C 0.2170(4) 0.3765(14) 0.2318(3) 0.051(4) Uani 1 1 d . . . . .
H69 H 0.2358 0.3855 0.2420 0.061 Uiso 1 1 calc R U . . .
C70 C 0.1934(4) 0.3060(15) 0.2404(3) 0.061(5) Uani 1 1 d . . . . .
H70 H 0.1963 0.2659 0.2562 0.074 Uiso 1 1 calc R U . . .
C71 C 0.1654(4) 0.2960(15) 0.2251(3) 0.060(5) Uani 1 1 d . . . . .
H71 H 0.1495 0.2487 0.2310 0.072 Uiso 1 1 calc R U . . .
C72 C 0.1179(3) 0.4573(11) 0.1609(3) 0.041(4) Uani 1 1 d . . . . .
H72A H 0.1035 0.5137 0.1529 0.050 Uiso 1 1 calc R U . . .
H72B H 0.1167 0.4638 0.1799 0.050 Uiso 1 1 calc R U . . .
C73 C 0.1058(3) 0.3387(11) 0.1526(3) 0.040(4) Uani 1 1 d . . . . .
C74 C 0.1215(3) 0.2723(11) 0.1351(3) 0.037(3) Uani 1 1 d . . . . .
H74 H 0.1413 0.2940 0.1297 0.044 Uiso 1 1 calc R U . . .
C75 C 0.1074(3) 0.1719(11) 0.1257(3) 0.035(3) Uani 1 1 d . . . . .
C76 C 0.1513(3) 0.1059(13) 0.0970(3) 0.046(4) Uani 1 1 d . . . . .
H76 H 0.1682 0.1517 0.1031 0.055 Uiso 1 1 calc R U . . .
C77 C 0.1512(4) 0.0297(16) 0.0764(3) 0.064(5) Uani 1 1 d . . . . .
H77 H 0.1679 0.0131 0.0657 0.077 Uiso 1 1 calc R U . . .
C78 C 0.1209(4) -0.0180(15) 0.0747(3) 0.065(5) Uani 1 1 d . . . . .
H78 H 0.1142 -0.0708 0.0618 0.078 Uiso 1 1 calc R U . . .
C79 C 0.0770(3) 0.3043(11) 0.1604(2) 0.028(3) Uani 1 1 d . . . . .
H79 H 0.0656 0.3490 0.1718 0.034 Uiso 1 1 calc R U . . .
C80 C 0.0650(3) 0.2015(12) 0.1510(2) 0.034(3) Uani 1 1 d . . . . .
C81 C 0.0132(3) 0.2075(13) 0.1739(3) 0.046(4) Uani 1 1 d . . . . .
H81 H 0.0142 0.2815 0.1806 0.055 Uiso 1 1 calc R U . . .
C82 C -0.0095(3) 0.1352(14) 0.1773(3) 0.050(4) Uani 1 1 d . . . . .
H82 H -0.0272 0.1454 0.1872 0.060 Uiso 1 1 calc R U . . .
C83 C -0.0011(3) 0.0350(14) 0.1622(3) 0.051(4) Uani 1 1 d . . . . .
H83 H -0.0135 -0.0306 0.1602 0.061 Uiso 1 1 calc R U . . .
C84 C 0.1524(4) -0.1561(18) 0.1661(5) 0.074(6) Uani 1 1 d . . . . .
C85 C 0.1164(3) -0.1691(14) 0.1609(3) 0.050(4) Uani 1 1 d . . . . .
C86 C 0.0993(4) -0.2360(13) 0.1775(3) 0.059(5) Uani 1 1 d . . . . .
H86 H 0.1095 -0.2793 0.1908 0.071 Uiso 1 1 calc R U . . .
C87 C 0.0662(4) -0.2378(18) 0.1740(4) 0.070(5) Uani 1 1 d . . . . .
C88 C 0.0504(5) -0.3162(18) 0.1930(5) 0.090(7) Uani 1 1 d . . . . .
C89 C -0.0076(5) 0.192(2) 0.0648(5) 0.080(2) Uani 1 1 d . . . . .
C93 C 0.0254(5) -0.169(2) 0.0292(5) 0.080(2) Uani 1 1 d . . . . .
C94 C 0.0444(5) -0.465(2) 0.0965(5) 0.080(2) Uani 1 1 d . . . . .
C98 C -0.0457(5) -0.2152(19) 0.0934(5) 0.080(2) Uani 1 1 d . U . . .
N1 N 0.2016(3) 0.2952(10) 0.1175(2) 0.040(3) Uani 1 1 d . . . . .
N2 N 0.2634(3) 0.2534(11) 0.1692(3) 0.051(3) Uani 1 1 d . . . . .
N3 N 0.2532(3) 0.3350(10) 0.1157(2) 0.044(3) Uani 1 1 d . . . . .
N4 N 0.3935(3) 0.6862(9) 0.1421(2) 0.039(3) Uani 1 1 d . . . . .
N5 N 0.3805(3) 0.5894(11) 0.1306(2) 0.048(3) Uani 1 1 d . . . . .
N6 N 0.3344(3) 0.6323(10) 0.1521(2) 0.042(3) Uani 1 1 d . . . . .
N7 N 0.2894(3) 0.6980(10) 0.1714(2) 0.037(3) Uani 1 1 d . . . . .
N8 N 0.3067(3) 0.7885(10) 0.1808(2) 0.042(3) Uani 1 1 d . . . . .
N9 N 0.2028(3) 0.5261(10) 0.1555(2) 0.042(3) Uani 1 1 d . . . . .
N10 N 0.1602(3) 0.3522(11) 0.2018(3) 0.053(3) Uani 1 1 d . . . . .
N11 N 0.1497(2) 0.4871(9) 0.1542(2) 0.036(3) Uani 1 1 d . . . . .
N12 N 0.1028(3) 0.0206(10) 0.0936(3) 0.049(3) Uani 1 1 d . . . . .
N13 N 0.1208(3) 0.1009(9) 0.1070(2) 0.036(3) Uani 1 1 d . . . . .
N14 N 0.0790(2) 0.1369(10) 0.1337(2) 0.036(3) Uani 1 1 d . . . . .
N15 N 0.0354(3) 0.1575(10) 0.1587(2) 0.041(3) Uani 1 1 d . . . . .
N16 N 0.0265(3) 0.0505(11) 0.1519(3) 0.054(3) Uani 1 1 d . . . . .
O1 O 0.3408(2) 0.6268(9) 0.21366(18) 0.044(2) Uani 1 1 d . . . . .
O2 O 0.3973(2) 0.5738(9) 0.18966(19) 0.047(3) Uani 1 1 d . . . . .
O3 O 0.4017(3) 0.7644(10) 0.2270(2) 0.077(4) Uani 1 1 d . . . . .
O4 O 0.3563(2) 0.9272(9) 0.2137(2) 0.056(3) Uani 1 1 d . . . . .
O5 O 0.4178(2) 0.8725(10) 0.1795(2) 0.065(3) Uani 1 1 d . . . . .
O6 O 0.3589(2) 0.9294(9) 0.1564(2) 0.052(3) Uani 1 1 d . . . . .
O7 O 0.1064(3) -0.1101(10) 0.1409(2) 0.065(3) Uani 1 1 d . . . . .
O8 O 0.0486(3) -0.1844(9) 0.1584(2) 0.060(3) Uani 1 1 d . . . . .
O9 O 0.0260(3) 0.0810(9) 0.0930(2) 0.058(3) Uani 1 1 d . . . . .
O10 O 0.0495(3) -0.1160(10) 0.0698(2) 0.061(3) Uani 1 1 d . . . . .
O11 O 0.0571(3) -0.2859(9) 0.1094(2) 0.058(3) Uani 1 1 d . . . . .
O12 O 0.0010(2) -0.1374(9) 0.1112(2) 0.052(3) Uani 1 1 d . . . . .
F1 F 0.2883(3) 0.5070(16) 0.2243(4) 0.166(8) Uani 1 1 d . . . . .
F2 F 0.3156(4) 0.5205(12) 0.2585(3) 0.146(7) Uani 1 1 d . . . . .
F3 F 0.3150(3) 0.3676(10) 0.2389(2) 0.096(4) Uani 1 1 d . . . . .
F4 F 0.4143(8) 0.3577(17) 0.1680(5) 0.250(16) Uani 1 1 d . . . . .
F5 F 0.4454(3) 0.4266(13) 0.1974(5) 0.200(12) Uani 1 1 d . . . . .
F6 F 0.4147(3) 0.2930(10) 0.2068(3) 0.119(5) Uani 1 1 d . . . . .
F7 F 0.4638(3) 0.7609(14) 0.2444(3) 0.138(3) Uani 1 1 d D U . . .
F8 F 0.4523(3) 0.8771(14) 0.2750(3) 0.138(3) Uani 1 1 d D U . . .
F9 F 0.4334(3) 0.7234(15) 0.2766(3) 0.138(3) Uani 1 1 d D U . . .
F10 F 0.3262(3) 1.0831(9) 0.2431(3) 0.108(4) Uani 1 1 d . . . . .
F11 F 0.3524(3) 1.1610(10) 0.2161(4) 0.135(6) Uani 1 1 d . . . . .
F12 F 0.3711(4) 1.1581(13) 0.2533(3) 0.167(8) Uani 1 1 d . . . . .
F13 F 0.4648(3) 1.1111(12) 0.1721(6) 0.238(13) Uani 1 1 d . . . . .
F14 F 0.4762(3) 0.9490(13) 0.1580(4) 0.150(7) Uani 1 1 d . . . . .
F15 F 0.4716(4) 0.9731(18) 0.1978(4) 0.182(9) Uani 1 1 d . U . . .
F16 F 0.3658(4) 1.2029(16) 0.1341(4) 0.191(5) Uani 1 1 d D . . . .
F17 F 0.3381(4) 1.0803(15) 0.1179(5) 0.191(5) Uani 1 1 d D . . . .
F18 F 0.3277(4) 1.1356(15) 0.1535(4) 0.191(5) Uani 1 1 d D . . . .
F19 F 0.1688(3) -0.1622(11) 0.1441(3) 0.108(4) Uani 1 1 d . . . . .
F20 F 0.1593(3) -0.0597(12) 0.1773(3) 0.120(5) Uani 1 1 d . . . . .
F21 F 0.1653(3) -0.2375(13) 0.1801(3) 0.120(5) Uani 1 1 d . . . . .
F22 F 0.0653(3) -0.3348(16) 0.2158(3) 0.167(8) Uani 1 1 d . . . . .
F23 F 0.0447(4) -0.4189(11) 0.1819(4) 0.166(8) Uani 1 1 d . . . . .
F24 F 0.0216(3) -0.2845(11) 0.1985(2) 0.105(4) Uani 1 1 d . . . . .
F25 F -0.0350(3) 0.1797(12) 0.0509(3) 0.123(5) Uani 1 1 d . . . . .
F26 F -0.0158(3) 0.2529(10) 0.0863(3) 0.105(4) Uani 1 1 d . . . . .
F27 F 0.0086(4) 0.2656(15) 0.0530(3) 0.160(6) Uani 1 1 d . . . . .
F28 F 0.0443(4) -0.2489(19) 0.0266(5) 0.194(10) Uani 1 1 d . . . . .
F29 F 0.0330(6) -0.121(2) 0.0094(4) 0.236(13) Uani 1 1 d . . . . .
F30 F -0.0039(3) -0.2102(13) 0.0259(3) 0.132(5) Uani 1 1 d . . . . .
F31 F 0.0190(3) -0.5304(12) 0.0865(4) 0.160(7) Uani 1 1 d . . . . .
F32 F 0.0553(4) -0.5180(11) 0.1165(4) 0.159(7) Uani 1 1 d . . . . .
F33 F 0.0663(4) -0.4822(14) 0.0788(4) 0.164(7) Uani 1 1 d . . . . .
F34 F -0.0638(3) -0.2072(12) 0.1144(3) 0.134(5) Uani 1 1 d . . . . .
F35 F -0.0573(4) -0.279(2) 0.0724(5) 0.261(15) Uani 1 1 d . U . . .
F36 F -0.0566(4) -0.125(2) 0.0802(3) 0.196(10) Uani 1 1 d . . . . .
S1 S 0.14149(14) 0.7808(7) -0.07539(12) 0.112(2) Uani 1 1 d . . . . .
S2 S 0.21783(12) 0.7848(5) -0.08608(10) 0.0779(15) Uani 1 1 d . . . . .
S3 S 0.22702(10) 0.6560(4) -0.03453(8) 0.0601(12) Uani 1 1 d . . . . .
S4 S 0.15830(9) 0.6254(4) -0.02883(8) 0.0565(11) Uani 1 1 d . . . . .
S5 S 0.17263(9) 0.4720(4) 0.02345(8) 0.0520(11) Uani 1 1 d . . . . .
S6 S 0.24136(9) 0.5238(4) 0.02092(8) 0.0517(11) Uani 1 1 d . . . . .
S7 S 0.17690(11) 1.0692(4) -0.03323(9) 0.0651(13) Uani 1 1 d . . . . .
S8 S 0.09838(13) 1.0289(6) -0.02925(13) 0.110(2) Uani 1 1 d . . . . .
S9 S 0.11543(9) 0.8428(4) 0.00902(8) 0.0568(12) Uani 1 1 d . . . . .
S10 S 0.18449(9) 0.8852(4) 0.00859(8) 0.0512(10) Uani 1 1 d . . . . .
S11 S 0.19539(9) 0.7326(4) 0.06194(8) 0.0477(10) Uani 1 1 d . . . . .
S12 S 0.12620(9) 0.6821(4) 0.06105(8) 0.0502(10) Uani 1 1 d . . . . .
Pr01 Pr 0.36918(2) 0.76266(7) 0.18547(2) 0.0423(3) Uani 1 1 d . . . . .
Pr02 Pr 0.05570(2) -0.07125(8) 0.11755(2) 0.0465(3) Uani 1 1 d . . . . .
C90 C 0.0104(7) 0.088(3) 0.0721(7) 0.080(2) Uani 0.681(13) 1 d . . P B 1
C91 C 0.0097(6) 0.008(3) 0.0499(6) 0.080(2) Uani 0.681(13) 1 d . . P B 1
H91 H -0.0024 0.0234 0.0345 0.096 Uiso 0.681(13) 1 calc R U P B 1
C92 C 0.0274(7) -0.090(3) 0.0525(6) 0.080(2) Uani 0.681(13) 1 d . . P B 1
C95 C 0.0331(7) -0.350(3) 0.0998(7) 0.080(2) Uani 0.681(13) 1 d . . P B 1
C96 C 0.0001(6) -0.333(3) 0.0957(6) 0.080(2) Uani 0.681(13) 1 d . . P B 1
H96 H -0.0129 -0.3924 0.0897 0.096 Uiso 0.681(13) 1 calc R U P B 1
C97 C -0.0124(6) -0.226(3) 0.1005(6) 0.080(2) Uani 0.681(13) 1 d . . P B 1
C90A C 0.0397(15) -0.173(6) 0.0585(15) 0.080(2) Uani 0.319(13) 1 d . . P B 2
C91A C 0.0335(13) -0.307(5) 0.0656(13) 0.080(2) Uani 0.319(13) 1 d . . P B 2
H91A H 0.0239 -0.3560 0.0531 0.096 Uiso 0.319(13) 1 calc R U P B 2
C92A C 0.0431(15) -0.347(7) 0.0919(16) 0.080(2) Uani 0.319(13) 1 d . . P B 2
C95A C -0.0168(15) -0.127(6) 0.0966(14) 0.080(2) Uani 0.319(13) 1 d . . P B 2
C96A C -0.0195(14) -0.025(5) 0.0771(13) 0.080(2) Uani 0.319(13) 1 d . . P B 2
H96A H -0.0354 -0.0253 0.0637 0.096 Uiso 0.319(13) 1 calc R U P B 2
C97A C -0.0005(15) 0.059(6) 0.0789(15) 0.080(2) Uani 0.319(13) 1 d . . P B 2
Cl1 Cl 0.0912(17) 1.049(5) 0.2190(11) 0.37(4) Uani 0.25 1 d D . P . .
Cl2 Cl 0.0323(17) 0.970(5) 0.2377(12) 0.37(4) Uani 0.25 1 d D . P . .
C99 C 0.055(2) 0.992(16) 0.2113(11) 0.37(4) Uani 0.25 1 d D . P . .
H99A H 0.0436 1.0420 0.1989 0.440 Uiso 0.25 1 calc R U P . .
H99B H 0.0578 0.9191 0.2025 0.440 Uiso 0.25 1 calc R U P . .
C100 C 0.4237(7) 0.992(3) 0.0079(7) 0.170(14) Uani 1 1 d . . . . .
H10A H 0.4117 0.9969 0.0234 0.254 Uiso 1 1 calc R U . . .
H10B H 0.4180 1.0549 -0.0037 0.254 Uiso 1 1 calc R U . . .
H10C H 0.4193 0.9214 -0.0011 0.254 Uiso 1 1 calc R U . . .
C101 C 0.4594(10) 0.999(3) 0.0159(7) 0.22(2) Uani 1 1 d . . . . .
H10F H 0.4627 1.0700 0.0257 0.260 Uiso 1 1 calc R U . . .
H10G H 0.4639 0.9375 0.0284 0.260 Uiso 1 1 calc R U . . .
C102 C 0.4833(3) 0.995(4) -0.0036(7) 0.195(16) Uani 1 1 d D . . . .
H10D H 0.4805 0.9222 -0.0128 0.235 Uiso 1 1 calc R U . . .
H10E H 0.4781 1.0541 -0.0164 0.235 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
C1 C2 C3 110(3) . . ?
C2 C3 S1 108.2(17) . . ?
C6 C5A C4A 120(5) . . ?
C4B C5B C6 125(10) . . ?
C5A C6 S2 116(3) . . ?
C5B C6 S2 126(5) . . ?
C8 C7 S1 124.0(13) . . ?
C8 C7 S4 117.5(12) . . ?
S1 C7 S4 117.1(10) . . ?
C7 C8 S3 118.9(13) . . ?
C7 C8 S2 123.9(12) . . ?
S3 C8 S2 117.0(10) . . ?
C10 C9 S3 125.2(12) . . ?
C10 C9 S4 120.0(12) . . ?
S3 C9 S4 114.6(9) . . ?
C9 C10 S5 124.4(12) . . ?
C9 C10 S6 120.3(11) . . ?
S5 C10 S6 115.4(9) . . ?
C16 C11 C12 119.6(14) . . ?
C16 C11 S6 123.6(11) . . ?
C12 C11 S6 116.7(12) . . ?
C13 C12 C11 120.0(14) . . ?
C13 C12 S5 124.4(12) . . ?
C11 C12 S5 115.5(12) . . ?
C14 C13 C12 118.6(14) . . ?
C13 C14 N1 130.6(13) . . ?
C13 C14 C15 120.9(13) . . ?
N1 C14 C15 108.5(12) . . ?
C16 C15 N3 132.7(12) . . ?
C16 C15 C14 121.5(12) . . ?
N3 C15 C14 105.8(11) . . ?
C15 C16 C11 119.3(13) . . ?
N1 C17 N3 112.7(13) . . ?
N1 C17 C18 125.5(14) . . ?
N3 C17 C18 121.7(15) . . ?
N2 C18 C19 121.0(14) . . ?
N2 C18 C17 121.9(15) . . ?
C19 C18 C17 117.0(14) . . ?
C20 C19 C18 117.4(15) . . ?
C21 C20 C19 120.2(17) . . ?
C22 C21 C20 118.8(17) . . ?
N2 C22 C21 122.3(15) . . ?
N3 C23 C24 117.3(12) . . ?
C30 C24 C25 119.4(13) . . ?
C30 C24 C23 118.4(12) . . ?
C25 C24 C23 122.2(12) . . ?
C24 C25 C26 117.6(12) . . ?
N6 C26 N7 116.3(12) . . ?
N6 C26 C25 122.6(13) . . ?
N7 C26 C25 121.1(12) . . ?
N7 C27 C28 107.9(13) . . ?
C27 C28 C29 103.5(12) . . ?
N8 C29 C28 112.2(13) . . ?
C31 C30 C24 117.8(13) . . ?
N6 C31 C30 125.0(12) . . ?
N6 C31 N5 113.2(12) . . ?
C30 C31 N5 121.8(13) . . ?
C33 C32 N5 108.8(15) . . ?
C32 C33 C34 105.9(14) . . ?
N4 C34 C33 111.7(13) . . ?
F2 C35 F3 106.8(18) . . ?
F2 C35 F1 104(2) . . ?
F3 C35 F1 107.0(17) . . ?
F2 C35 C36 112.1(16) . . ?
F3 C35 C36 116.2(18) . . ?
F1 C35 C36 109.7(17) . . ?
O1 C36 C37 125.0(14) . . ?
O1 C36 C35 116.8(16) . . ?
C37 C36 C35 118.2(16) . . ?
C38 C37 C36 123.5(15) . . ?
O2 C38 C37 128.2(14) . . ?
O2 C38 C39 110.7(15) . . ?
C37 C38 C39 121.0(15) . . ?
F5 C39 F6 111(3) . . ?
F5 C39 F4 108(2) . . ?
F6 C39 F4 104(3) . . ?
F5 C39 C38 114(2) . . ?
F6 C39 C38 111.5(16) . . ?
F4 C39 C38 108(2) . . ?
F8 C40 F7 112.3(17) . . ?
F8 C40 F9 98.0(17) . . ?
F7 C40 F9 110.3(18) . . ?
F8 C40 C41 110.9(16) . . ?
F7 C40 C41 111.7(17) . . ?
F9 C40 C41 112.9(17) . . ?
O3 C41 C42 126.6(18) . . ?
O3 C41 C40 107.3(16) . . ?
C42 C41 C40 125.1(18) . . ?
C41 C42 C43 122.4(19) . . ?
O4 C43 C42 128.4(19) . . ?
O4 C43 C44 116.0(17) . . ?
C42 C43 C44 115.6(18) . . ?
F12 C44 F10 116(2) . . ?
F12 C44 F11 100(2) . . ?
F10 C44 F11 95.8(16) . . ?
F12 C44 C43 120.9(18) . . ?
F10 C44 C43 112(2) . . ?
F11 C44 C43 108(2) . . ?
F15 C45 F13 109(2) . . ?
F15 C45 F14 104(2) . . ?
F13 C45 F14 106(3) . . ?
F15 C45 C46 114(3) . . ?
F13 C45 C46 113(2) . . ?
F14 C45 C46 109(2) . . ?
O5 C46 C47 124.9(15) . . ?
O5 C46 C45 115.5(18) . . ?
C47 C46 C45 119.5(19) . . ?
C46 C47 C48 120.8(17) . . ?
O6 C48 C47 130.9(17) . . ?
O6 C48 C49 112.4(16) . . ?
C47 C48 C49 116.5(18) . . ?
F16 C49 F17 101(2) . . ?
F16 C49 F18 107(2) . . ?
F17 C49 F18 99(2) . . ?
F16 C49 C48 117(2) . . ?
F17 C49 C48 117(2) . . ?
F18 C49 C48 113(2) . . ?
C52 C51 C50 110(2) . . ?
C51 C52 S7 109.2(15) . . ?
C55 C54 C53 115(2) . . ?
C54 C55 S8 110.9(17) . . ?
C57 C56 S8 127.9(13) . . ?
C57 C56 S9 116.3(12) . . ?
S8 C56 S9 115.6(8) . . ?
C56 C57 S7 123.7(12) . . ?
C56 C57 S10 118.8(13) . . ?
S7 C57 S10 117.4(9) . . ?
C59 C58 S10 125.2(12) . . ?
C59 C58 S9 121.8(12) . . ?
S10 C58 S9 113.0(9) . . ?
C58 C59 S12 123.8(11) . . ?
C58 C59 S11 120.4(11) . . ?
S12 C59 S11 115.8(8) . . ?
C65 C60 C61 120.8(12) . . ?
C65 C60 S12 122.7(11) . . ?
C61 C60 S12 116.5(10) . . ?
C62 C61 C60 121.3(12) . . ?
C62 C61 S11 123.6(11) . . ?
C60 C61 S11 114.6(11) . . ?
C61 C62 C63 119.2(13) . . ?
C62 C63 N9 131.3(13) . . ?
C62 C63 C64 119.7(14) . . ?
N9 C63 C64 109.0(12) . . ?
N11 C64 C65 131.6(12) . . ?
N11 C64 C63 106.9(12) . . ?
C65 C64 C63 121.3(13) . . ?
C60 C65 C64 117.6(13) . . ?
N9 C66 N11 112.6(13) . . ?
N9 C66 C67 122.6(14) . . ?
N11 C66 C67 124.6(13) . . ?
N10 C67 C68 123.1(14) . . ?
N10 C67 C66 117.1(13) . . ?
C68 C67 C66 119.7(13) . . ?
C67 C68 C69 118.9(14) . . ?
C68 C69 C70 119.2(15) . . ?
C69 C70 C71 119.0(16) . . ?
N10 C71 C70 122.6(16) . . ?
N11 C72 C73 117.2(11) . . ?
C79 C73 C74 119.3(12) . . ?
C79 C73 C72 118.8(13) . . ?
C74 C73 C72 121.5(12) . . ?
C73 C74 C75 119.0(12) . . ?
N14 C75 C74 121.8(12) . . ?
N14 C75 N13 114.8(11) . . ?
C74 C75 N13 123.5(12) . . ?
C77 C76 N13 106.1(13) . . ?
C76 C77 C78 106.2(14) . . ?
N12 C78 C77 112.2(15) . . ?
C73 C79 C80 118.6(12) . . ?
N14 C80 C79 123.9(12) . . ?
N14 C80 N15 113.8(12) . . ?
C79 C80 N15 122.3(12) . . ?
C82 C81 N15 109.1(14) . . ?
C81 C82 C83 105.0(13) . . ?
N16 C83 C82 109.9(13) . . ?
F20 C84 F21 109(2) . . ?
F20 C84 F19 107.2(17) . . ?
F21 C84 F19 101.2(16) . . ?
F20 C84 C85 111.1(16) . . ?
F21 C84 C85 114.0(16) . . ?
F19 C84 C85 113.6(18) . . ?
O7 C85 C86 128.5(14) . . ?
O7 C85 C84 111.6(16) . . ?
C86 C85 C84 119.9(16) . . ?
C85 C86 C87 118.9(16) . . ?
O8 C87 C86 130.1(18) . . ?
O8 C87 C88 116.3(16) . . ?
C86 C87 C88 113.6(18) . . ?
F22 C88 F24 106(2) . . ?
F22 C88 F23 106.7(18) . . ?
F24 C88 F23 101.0(18) . . ?
F22 C88 C87 117.1(18) . . ?
F24 C88 C87 114.1(17) . . ?
F23 C88 C87 111(2) . . ?
F27 C89 F25 108(2) . . ?
F27 C89 F26 101.0(19) . . ?
F25 C89 F26 103.4(17) . . ?
F27 C89 C90 113(2) . . ?
F25 C89 C90 118(2) . . ?
F26 C89 C90 112(2) . . ?
F27 C89 C97A 136(3) . . ?
F25 C89 C97A 104(3) . . ?
F26 C89 C97A 101(3) . . ?
F29 C93 F28 94(2) . . ?
F29 C93 F30 111(2) . . ?
F28 C93 F30 109(2) . . ?
F29 C93 C92 111(3) . . ?
F28 C93 C92 122(2) . . ?
F30 C93 C92 109(2) . . ?
F29 C93 C90A 133(3) . . ?
F28 C93 C90A 82(3) . . ?
F30 C93 C90A 115(3) . . ?
F32 C94 F33 103.2(19) . . ?
F32 C94 F31 105.6(19) . . ?
F33 C94 F31 102.8(19) . . ?
F32 C94 C92A 129(4) . . ?
F33 C94 C92A 93(3) . . ?
F31 C94 C92A 117(3) . . ?
F32 C94 C95 119(2) . . ?
F33 C94 C95 117(2) . . ?
F31 C94 C95 108(2) . . ?
F36 C98 F34 98.4(17) . . ?
F36 C98 F35 87(2) . . ?
F34 C98 F35 117.3(19) . . ?
F36 C98 C97 121(2) . . ?
F34 C98 C97 113(2) . . ?
F35 C98 C97 117(2) . . ?
F36 C98 C95A 77(3) . . ?
F34 C98 C95A 110(3) . . ?
F35 C98 C95A 132(3) . . ?
C17 N1 C14 106.1(11) . . ?
C18 N2 C22 120.1(14) . . ?
C17 N3 C15 106.8(12) . . ?
C17 N3 C23 132.2(12) . . ?
C15 N3 C23 120.6(11) . . ?
C34 N4 N5 103.9(11) . . ?
C34 N4 Pr01 131.6(10) . . ?
N5 N4 Pr01 117.7(8) . . ?
C32 N5 N4 109.5(12) . . ?
C32 N5 C31 131.1(13) . . ?
N4 N5 C31 119.4(11) . . ?
C26 N6 C31 117.2(12) . . ?
C26 N6 Pr01 119.2(9) . . ?
C31 N6 Pr01 121.4(9) . . ?
C27 N7 N8 110.9(11) . . ?
C27 N7 C26 129.5(12) . . ?
N8 N7 C26 119.2(11) . . ?
C29 N8 N7 105.5(11) . . ?
C29 N8 Pr01 134.5(9) . . ?
N7 N8 Pr01 117.2(8) . . ?
C66 N9 C63 105.3(12) . . ?
C71 N10 C67 117.0(14) . . ?
C64 N11 C66 106.0(11) . . ?
C64 N11 C72 121.4(12) . . ?
C66 N11 C72 132.5(12) . . ?
C78 N12 N13 105.2(12) . . ?
C78 N12 Pr02 132.2(11) . . ?
N13 N12 Pr02 118.0(8) . . ?
N12 N13 C75 120.6(11) . . ?
N12 N13 C76 110.2(10) . . ?
C75 N13 C76 128.9(11) . . ?
C80 N14 C75 117.4(12) . . ?
C80 N14 Pr02 122.8(9) . . ?
C75 N14 Pr02 119.5(8) . . ?
N16 N15 C81 110.3(11) . . ?
N16 N15 C80 120.3(12) . . ?
C81 N15 C80 129.4(12) . . ?
C83 N16 N15 105.7(13) . . ?
C83 N16 Pr02 130.6(11) . . ?
N15 N16 Pr02 122.8(9) . . ?
C36 O1 Pr01 138.4(9) . . ?
C38 O2 Pr01 135.6(9) . . ?
C41 O3 Pr01 130.9(12) . . ?
C43 O4 Pr01 133.5(11) . . ?
C46 O5 Pr01 137.6(10) . . ?
C48 O6 Pr01 132.3(11) . . ?
C85 O7 Pr02 137.1(10) . . ?
C87 O8 Pr02 135.2(12) . . ?
C90 O9 Pr02 136.2(19) . . ?
C97A O9 Pr02 122(3) . . ?
C90A O10 Pr02 139(5) . . ?
C92 O10 Pr02 130.8(17) . . ?
C92A O11 Pr02 131(4) . . ?
C95 O11 Pr02 126.0(17) . . ?
C95A O12 Pr02 135(4) . . ?
C97 O12 Pr02 134.7(15) . . ?
C7 S1 C3 103.5(10) . . ?
C8 S2 C6 99.8(9) . . ?
C9 S3 C8 95.1(8) . . ?
C7 S4 C9 93.8(8) . . ?
C12 S5 C10 96.3(8) . . ?
C11 S6 C10 95.2(7) . . ?
C57 S7 C52 101.6(8) . . ?
C56 S8 C55 100.9(10) . . ?
C56 S9 C58 95.1(7) . . ?
C58 S10 C57 94.9(8) . . ?
C61 S11 C59 95.7(7) . . ?
C60 S12 C59 96.3(7) . . ?
O3 Pr01 O5 70.4(4) . . ?
O3 Pr01 O6 125.3(4) . . ?
O5 Pr01 O6 68.7(4) . . ?
O3 Pr01 O4 68.3(3) . . ?
O5 Pr01 O4 82.8(4) . . ?
O6 Pr01 O4 72.0(4) . . ?
O3 Pr01 O1 77.3(4) . . ?
O5 Pr01 O1 146.8(4) . . ?
O6 Pr01 O1 140.5(3) . . ?
O4 Pr01 O1 92.3(3) . . ?
O3 Pr01 O2 72.1(3) . . ?
O5 Pr01 O2 94.2(3) . . ?
O6 Pr01 O2 144.5(3) . . ?
O4 Pr01 O2 138.8(3) . . ?
O1 Pr01 O2 68.3(3) . . ?
O3 Pr01 N4 119.5(4) . . ?
O5 Pr01 N4 73.1(4) . . ?
O6 Pr01 N4 80.6(3) . . ?
O4 Pr01 N4 148.7(4) . . ?
O1 Pr01 N4 118.9(3) . . ?
O2 Pr01 N4 64.3(3) . . ?
O3 Pr01 N8 125.9(4) . . ?
O5 Pr01 N8 139.8(4) . . ?
O6 Pr01 N8 73.3(3) . . ?
O4 Pr01 N8 73.4(3) . . ?
O1 Pr01 N8 67.5(3) . . ?
O2 Pr01 N8 124.9(3) . . ?
N4 Pr01 N8 113.3(4) . . ?
O3 Pr01 N6 144.7(4) . . ?
O5 Pr01 N6 131.4(4) . . ?
O6 Pr01 N6 90.1(4) . . ?
O4 Pr01 N6 132.9(3) . . ?
O1 Pr01 N6 74.3(3) . . ?
O2 Pr01 N6 78.1(3) . . ?
N4 Pr01 N6 60.2(3) . . ?
N8 Pr01 N6 59.7(3) . . ?
O7 Pr02 O12 143.9(4) . . ?
O7 Pr02 O10 118.7(4) . . ?
O12 Pr02 O10 75.7(4) . . ?
O7 Pr02 O9 142.0(4) . . ?
O12 Pr02 O9 73.1(3) . . ?
O10 Pr02 O9 68.7(4) . . ?
O7 Pr02 O8 68.8(4) . . ?
O12 Pr02 O8 77.7(4) . . ?
O10 Pr02 O8 133.5(4) . . ?
O9 Pr02 O8 136.1(4) . . ?
O7 Pr02 O11 82.3(4) . . ?
O12 Pr02 O11 72.4(3) . . ?
O10 Pr02 O11 68.6(4) . . ?
O9 Pr02 O11 130.1(4) . . ?
O8 Pr02 O11 67.2(4) . . ?
O7 Pr02 N16 102.4(4) . . ?
O12 Pr02 N16 77.4(4) . . ?
O10 Pr02 N16 137.4(4) . . ?
O9 Pr02 N16 72.3(4) . . ?
O8 Pr02 N16 69.9(4) . . ?
O11 Pr02 N16 131.5(4) . . ?
O7 Pr02 N12 68.3(4) . . ?
O12 Pr02 N12 143.8(4) . . ?
O10 Pr02 N12 71.3(4) . . ?
O9 Pr02 N12 81.4(4) . . ?
O8 Pr02 N12 137.1(4) . . ?
O11 Pr02 N12 107.8(4) . . ?
N16 Pr02 N12 118.9(4) . . ?
O7 Pr02 N14 74.2(3) . . ?
O12 Pr02 N14 130.1(3) . . ?
O10 Pr02 N14 119.9(4) . . ?
O9 Pr02 N14 71.0(3) . . ?
O8 Pr02 N14 106.5(3) . . ?
O11 Pr02 N14 156.2(3) . . ?
N16 Pr02 N14 59.4(4) . . ?
N12 Pr02 N14 60.1(3) . . ?
O9 C90 C91 128(3) . . ?
O9 C90 C89 122(3) . . ?
C91 C90 C89 110(3) . . ?
C92 C91 C90 118(3) . . ?
O10 C92 C91 129(3) . . ?
O10 C92 C93 114(2) . . ?
C91 C92 C93 116(3) . . ?
O11 C95 C96 135(3) . . ?
O11 C95 C94 108(2) . . ?
C96 C95 C94 116(3) . . ?
C97 C96 C95 119(3) . . ?
O12 C97 C96 130(2) . . ?
O12 C97 C98 116(3) . . ?
C96 C97 C98 114(3) . . ?
O10 C90A C93 133(7) . . ?
O10 C90A C91A 127(7) . . ?
C93 C90A C91A 100(5) . . ?
O10 C90A F28 142(6) . . ?
C91A C90A F28 76(4) . . ?
C92A C91A C90A 118(6) . . ?
O11 C92A C94 115(6) . . ?
O11 C92A C91A 124(7) . . ?
C94 C92A C91A 119(6) . . ?
O12 C95A C96A 125(6) . . ?
O12 C95A C98 121(6) . . ?
C96A C95A C98 114(5) . . ?
O12 C95A F36 160(6) . . ?
C96A C95A F36 71(3) . . ?
C97A C96A C95A 122(6) . . ?
C96A C97A O9 135(7) . . ?
C96A C97A C89 125(5) . . ?
O9 C97A C89 100(4) . . ?
Cl2 C99 Cl1 114.7(15) . . ?
C102 C101 C100 122(3) . . ?
C102 C102 C101 122(4) 5_675 . ?
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
C1 C2 1.440(18) . ?
C2 C3 1.54(3) . ?
C3 S1 1.79(2) . ?
C4A C5A 1.52(6) . ?
C5A C6 1.28(5) . ?
C4B C5B 1.17(15) . ?
C5B C6 1.65(9) . ?
C6 S2 1.84(3) . ?
C7 C8 1.28(2) . ?
C7 S1 1.774(17) . ?
C7 S4 1.777(16) . ?
C8 S3 1.757(16) . ?
C8 S2 1.782(17) . ?
C9 C10 1.34(2) . ?
C9 S3 1.725(16) . ?
C9 S4 1.787(16) . ?
C10 S5 1.759(14) . ?
C10 S6 1.764(15) . ?
C11 C16 1.380(19) . ?
C11 C12 1.45(2) . ?
C11 S6 1.736(15) . ?
C12 C13 1.40(2) . ?
C12 S5 1.722(16) . ?
C13 C14 1.372(19) . ?
C14 N1 1.395(17) . ?
C14 C15 1.417(17) . ?
C15 C16 1.367(18) . ?
C15 N3 1.393(16) . ?
C17 N1 1.326(18) . ?
C17 N3 1.363(18) . ?
C17 C18 1.47(2) . ?
C18 N2 1.293(19) . ?
C18 C19 1.43(2) . ?
C19 C20 1.37(2) . ?
C20 C21 1.37(2) . ?
C21 C22 1.35(2) . ?
C22 N2 1.346(19) . ?
C23 N3 1.466(17) . ?
C23 C24 1.491(19) . ?
C24 C30 1.382(18) . ?
C24 C25 1.410(18) . ?
C25 C26 1.411(18) . ?
C26 N6 1.334(16) . ?
C26 N7 1.390(17) . ?
C27 N7 1.344(17) . ?
C27 C28 1.384(19) . ?
C28 C29 1.403(18) . ?
C29 N8 1.313(17) . ?
C30 C31 1.368(18) . ?
C31 N6 1.345(17) . ?
C31 N5 1.445(17) . ?
C32 C33 1.310(19) . ?
C32 N5 1.362(18) . ?
C33 C34 1.38(2) . ?
C34 N4 1.330(16) . ?
C35 F2 1.26(2) . ?
C35 F3 1.29(2) . ?
C35 F1 1.32(2) . ?
C35 C36 1.50(2) . ?
C36 O1 1.268(17) . ?
C36 C37 1.41(2) . ?
C37 C38 1.35(2) . ?
C38 O2 1.269(17) . ?
C38 C39 1.57(3) . ?
C39 F5 1.24(3) . ?
C39 F6 1.31(2) . ?
C39 F4 1.35(4) . ?
C40 F8 1.267(14) . ?
C40 F7 1.302(14) . ?
C40 F9 1.342(15) . ?
C40 C41 1.58(3) . ?
C41 O3 1.29(2) . ?
C41 C42 1.33(3) . ?
C42 C43 1.39(2) . ?
C43 O4 1.20(2) . ?
C43 C44 1.52(3) . ?
C44 F12 1.21(2) . ?
C44 F10 1.31(2) . ?
C44 F11 1.41(3) . ?
C45 F15 1.27(3) . ?
C45 F13 1.29(3) . ?
C45 F14 1.33(3) . ?
C45 C46 1.49(3) . ?
C46 O5 1.290(19) . ?
C46 C47 1.36(2) . ?
C47 C48 1.41(2) . ?
C48 O6 1.217(19) . ?
C48 C49 1.50(3) . ?
C49 F16 1.282(17) . ?
C49 F17 1.300(18) . ?
C49 F18 1.304(17) . ?
C50 C51 1.56(3) . ?
C51 C52 1.49(3) . ?
C52 S7 1.858(18) . ?
C53 C54 1.64(4) . ?
C54 C55 1.48(4) . ?
C55 S8 1.92(3) . ?
C56 C57 1.32(2) . ?
C56 S8 1.737(16) . ?
C56 S9 1.779(16) . ?
C57 S7 1.767(17) . ?
C57 S10 1.769(15) . ?
C58 C59 1.33(2) . ?
C58 S10 1.766(16) . ?
C58 S9 1.786(16) . ?
C59 S12 1.748(14) . ?
C59 S11 1.772(14) . ?
C60 C65 1.362(18) . ?
C60 C61 1.463(19) . ?
C60 S12 1.747(14) . ?
C61 C62 1.356(19) . ?
C61 S11 1.772(14) . ?
C62 C63 1.397(19) . ?
C63 N9 1.398(17) . ?
C63 C64 1.433(18) . ?
C64 N11 1.376(18) . ?
C64 C65 1.42(2) . ?
C66 N9 1.346(17) . ?
C66 N11 1.407(18) . ?
C66 C67 1.46(2) . ?
C67 N10 1.358(17) . ?
C67 C68 1.377(18) . ?
C68 C69 1.380(19) . ?
C69 C70 1.38(2) . ?
C70 C71 1.39(2) . ?
C71 N10 1.353(19) . ?
C72 N11 1.446(15) . ?
C72 C73 1.530(18) . ?
C73 C79 1.358(17) . ?
C73 C74 1.373(19) . ?
C74 C75 1.390(18) . ?
C75 N14 1.351(16) . ?
C75 N13 1.398(16) . ?
C76 C77 1.37(2) . ?
C76 N13 1.414(17) . ?
C77 C78 1.39(2) . ?
C78 N12 1.334(18) . ?
C79 C80 1.379(17) . ?
C80 N14 1.318(16) . ?
C80 N15 1.425(16) . ?
C81 C82 1.295(19) . ?
C81 N15 1.375(18) . ?
C82 C83 1.45(2) . ?
C83 N16 1.315(17) . ?
C84 F20 1.29(2) . ?
C84 F21 1.29(2) . ?
C84 F19 1.34(2) . ?
C84 C85 1.54(2) . ?
C85 O7 1.278(18) . ?
C85 C86 1.38(2) . ?
C86 C87 1.40(2) . ?
C87 O8 1.23(2) . ?
C87 C88 1.51(3) . ?
C88 F22 1.31(2) . ?
C88 F24 1.32(2) . ?
C88 F23 1.34(3) . ?
C89 F27 1.27(2) . ?
C89 F25 1.33(2) . ?
C89 F26 1.35(2) . ?
C89 C90 1.47(4) . ?
C89 C97A 1.73(8) . ?
C93 F29 1.20(3) . ?
C93 F28 1.24(2) . ?
C93 F30 1.33(2) . ?
C93 C92 1.50(4) . ?
C93 C90A 1.57(7) . ?
C94 F32 1.25(2) . ?
C94 F33 1.34(2) . ?
C94 F31 1.39(2) . ?
C94 C92A 1.40(8) . ?
C94 C95 1.45(4) . ?
C98 F36 1.32(3) . ?
C98 F34 1.34(2) . ?
C98 F35 1.36(2) . ?
C98 C97 1.44(3) . ?
C98 C95A 1.60(7) . ?
N4 N5 1.374(15) . ?
N4 Pr01 2.628(12) . ?
N6 Pr01 2.660(11) . ?
N7 N8 1.359(15) . ?
N8 Pr01 2.658(12) . ?
N12 N13 1.369(15) . ?
N12 Pr02 2.614(11) . ?
N14 Pr02 2.735(11) . ?
N15 N16 1.348(16) . ?
N16 Pr02 2.605(13) . ?
O1 Pr01 2.483(10) . ?
O2 Pr01 2.513(10) . ?
O3 Pr01 2.451(11) . ?
O4 Pr01 2.474(9) . ?
O5 Pr01 2.455(11) . ?
O6 Pr01 2.467(10) . ?
O7 Pr02 2.436(12) . ?
O8 Pr02 2.483(11) . ?
O9 C90 1.22(3) . ?
O9 C97A 1.32(7) . ?
O9 Pr02 2.477(11) . ?
O10 C90A 0.96(7) . ?
O10 C92 1.28(3) . ?
O10 Pr02 2.468(11) . ?
O11 C92A 1.26(8) . ?
O11 C95 1.33(3) . ?
O11 Pr02 2.545(11) . ?
O12 C95A 1.04(6) . ?
O12 C97 1.29(3) . ?
O12 Pr02 2.446(10) . ?
F28 F29 1.78(3) . ?
F28 C90A 1.86(8) . ?
F36 C95A 1.84(6) . ?
C90 C91 1.46(4) . ?
C91 C92 1.38(4) . ?
C95 C96 1.41(4) . ?
C96 C97 1.38(4) . ?
C90A C91A 1.63(9) . ?
C91A C92A 1.45(9) . ?
C95A C96A 1.54(9) . ?
C96A C97A 1.27(8) . ?
Cl1 C99 1.700(10) . ?
Cl2 C99 1.700(10) . ?
C100 C101 1.54(4) . ?
C101 C102 1.45(4) . ?
C102 C102 1.445(19) 5_675 ?
