#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:56:46 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262612 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/63/7706371.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_7706371
loop_
_publ_author_name
'Thevenet, Alexiane'
'Miljkovic, Ana'
'La Cognata, Sonia'
'Marie, Cécile'
'Tamain, Christelle'
'Boubals, Nathalie'
'Mangano, Carlo'
'Amendola, Valeria'
'Guilbaud, Philippe'
_publ_section_title
;
 Syntheses and evaluation of new hydrophilic azacryptands used as masking
 agents of technetium in solvent extraction processes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1620
_journal_page_last               1630
_journal_paper_doi               10.1039/d0dt04210b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C36 H48 F12 N8, 5(C F3 O3 S), O4 RE, 5(H2 O)'
_chemical_formula_sum            'C41 H58 F27 N8 O24 Re S5'
_chemical_formula_weight         1906.45
_chemical_name_common
'4,8,14,18,23,27-Hexa-azonia-1,11-diaza-6,16,25(1,4)-tri(tetrafluorobenzena) bicyclo (9.9.9)nonacosaphane perrhenate clathrate pentakys(triflate) pentahydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-15 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.772(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0433(8)
_cell_length_b                   18.7847(12)
_cell_length_c                   31.495(2)
_cell_measurement_reflns_used    8273
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     7075.4(8)
_computing_cell_refinement       'SAINT (Bruker-Axs Inc)'
_computing_data_collection       'SMART (Bruker-Axs Inc)'
_computing_data_reduction        'SAINT (Bruker-Axs Inc)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Axs Smart-Apex CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            66460
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.044
_diffrn_reflns_theta_max         25.044
_diffrn_reflns_theta_min         1.694
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Krause et al., 2015)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       TABULAR
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         12525
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0561
_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)+(0.1152P)²+9.5375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9950
_reflns_number_total             12525
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04210b2.cif
_cod_data_source_block           TREN-F-ReO4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'DIRECT' was changed
to 'direct' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_atom_sites_solution_secondary' value 'DIFMAP' was changed
to 'difmap' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706371.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706371
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.5968(5) 0.1740(4) 0.8904(2) 0.0618(16) Uani 1 1 d . . . . .
H1A H 0.653949 0.137981 0.888996 0.074 Uiso 1 1 calc R U . . .
H1B H 0.616457 0.201860 0.916132 0.074 Uiso 1 1 calc R U . . .
C2 C 0.5930(5) 0.2220(3) 0.8517(2) 0.0583(15) Uani 1 1 d . . . . .
H2C H 0.572048 0.194652 0.825886 0.070 Uiso 1 1 calc R U . . .
H2D H 0.537881 0.259180 0.853411 0.070 Uiso 1 1 calc R U . . .
C3 C 0.7092(6) 0.3196(4) 0.8224(2) 0.0698(18) Uani 1 1 d . . . . .
H3C H 0.665081 0.356858 0.833590 0.084 Uiso 1 1 calc R U . . .
H3D H 0.785717 0.336500 0.823997 0.084 Uiso 1 1 calc R U . . .
C4 C 0.6664(5) 0.3072(3) 0.7769(2) 0.0570(15) Uani 1 1 d . . . . .
C5 C 0.5649(5) 0.3352(3) 0.7583(2) 0.0583(15) Uani 1 1 d . . . . .
C6 C 0.5302(5) 0.3291(3) 0.7155(2) 0.0574(15) Uani 1 1 d . . . . .
C7 C 0.5939(5) 0.2953(3) 0.6879(2) 0.0601(15) Uani 1 1 d . . . . .
C8 C 0.6951(5) 0.2674(4) 0.7061(2) 0.0657(17) Uani 1 1 d . . . . .
C9 C 0.7298(5) 0.2740(4) 0.7486(2) 0.0655(17) Uani 1 1 d . . . . .
C10 C 0.5580(6) 0.2929(4) 0.6410(2) 0.0677(17) Uani 1 1 d . . . . .
H10A H 0.622127 0.281266 0.626379 0.081 Uiso 1 1 calc R U . . .
H10B H 0.532072 0.339822 0.631512 0.081 Uiso 1 1 calc R U . . .
C11 C 0.4421(6) 0.2357(4) 0.5806(2) 0.0716(18) Uani 1 1 d . . . . .
H11A H 0.494845 0.203266 0.569737 0.086 Uiso 1 1 calc R U . . .
H11B H 0.453196 0.282377 0.568634 0.086 Uiso 1 1 calc R U . . .
C12 C 0.3226(7) 0.2104(4) 0.5655(2) 0.0738(19) Uani 1 1 d . . . . .
H12A H 0.270794 0.244592 0.575311 0.089 Uiso 1 1 calc R U . . .
H12B H 0.312081 0.211171 0.534522 0.089 Uiso 1 1 calc R U . . .
C13 C 0.4118(6) 0.1892(4) 0.9102(2) 0.0620(15) Uani 1 1 d . . . . .
H13A H 0.422265 0.236204 0.898620 0.074 Uiso 1 1 calc R U . . .
H13B H 0.431255 0.191622 0.940937 0.074 Uiso 1 1 calc R U . . .
C14 C 0.2895(5) 0.1685(4) 0.9007(2) 0.0622(15) Uani 1 1 d . . . . .
H14A H 0.278224 0.121658 0.912334 0.075 Uiso 1 1 calc R U . . .
H14B H 0.243944 0.202103 0.914373 0.075 Uiso 1 1 calc R U . . .
C15 C 0.1335(5) 0.1489(4) 0.8423(2) 0.0644(17) Uani 1 1 d . . . . .
H15A H 0.120409 0.101232 0.852556 0.077 Uiso 1 1 calc R U . . .
H15B H 0.087008 0.181556 0.856278 0.077 Uiso 1 1 calc R U . . .
C16 C 0.1014(5) 0.1518(3) 0.7952(2) 0.0548(14) Uani 1 1 d . . . . .
C17 C 0.0745(5) 0.2145(3) 0.7738(2) 0.0616(16) Uani 1 1 d . . . . .
C18 C 0.0463(5) 0.2171(3) 0.7307(2) 0.0610(16) Uani 1 1 d . . . . .
C19 C 0.0382(5) 0.1574(3) 0.7056(2) 0.0587(15) Uani 1 1 d . . . . .
C20 C 0.0614(5) 0.0938(3) 0.7269(2) 0.0584(15) Uani 1 1 d . . . . .
C21 C 0.0934(5) 0.0908(3) 0.7699(2) 0.0569(14) Uani 1 1 d . . . . .
C22 C 0.0077(6) 0.1610(4) 0.6586(2) 0.0717(18) Uani 1 1 d . . . . .
H22A H -0.017077 0.208859 0.650701 0.086 Uiso 1 1 calc R U . . .
H22B H -0.053956 0.128748 0.650318 0.086 Uiso 1 1 calc R U . . .
C23 C 0.0900(7) 0.1641(5) 0.5896(2) 0.080(2) Uani 1 1 d . . . . .
H23A H 0.099697 0.215305 0.588196 0.096 Uiso 1 1 calc R U . . .
H23B H 0.014392 0.152977 0.577290 0.096 Uiso 1 1 calc R U . . .
C24 C 0.1727(8) 0.1278(5) 0.5635(3) 0.087(2) Uani 1 1 d . . . . .
H24A H 0.157645 0.077038 0.562886 0.104 Uiso 1 1 calc R U . . .
H24B H 0.159799 0.145101 0.534332 0.104 Uiso 1 1 calc R U . . .
C25 C 0.5001(6) 0.0743(4) 0.9187(2) 0.0661(17) Uani 1 1 d . . . . .
H25A H 0.427623 0.061161 0.926853 0.079 Uiso 1 1 calc R U . . .
H25B H 0.549048 0.084507 0.944738 0.079 Uiso 1 1 calc R U . . .
C26 C 0.5479(6) 0.0107(4) 0.8961(2) 0.0670(17) Uani 1 1 d . . . . .
H26A H 0.626064 0.019398 0.893241 0.080 Uiso 1 1 calc R U . . .
H26B H 0.543249 -0.031846 0.913192 0.080 Uiso 1 1 calc R U . . .
C27 C 0.5248(6) -0.0662(3) 0.8309(2) 0.0688(17) Uani 1 1 d . . . . .
H27A H 0.605750 -0.069207 0.835827 0.083 Uiso 1 1 calc R U . . .
H27B H 0.494481 -0.108509 0.842974 0.083 Uiso 1 1 calc R U . . .
C28 C 0.4886(6) -0.0639(3) 0.7841(2) 0.0626(16) Uani 1 1 d . . . . .
C29 C 0.3759(6) -0.0632(3) 0.7677(2) 0.0633(16) Uani 1 1 d . . . . .
C30 C 0.3404(6) -0.0600(3) 0.7252(2) 0.0652(17) Uani 1 1 d . . . . .
C31 C 0.4168(7) -0.0588(3) 0.6957(2) 0.0689(18) Uani 1 1 d . . . . .
C32 C 0.5270(7) -0.0601(3) 0.7112(3) 0.073(2) Uani 1 1 d . . . . .
C33 C 0.5613(6) -0.0641(3) 0.7536(3) 0.0677(19) Uani 1 1 d . . . . .
C34 C 0.3783(8) -0.0590(4) 0.6479(2) 0.081(2) Uani 1 1 d . . . . .
H34A H 0.423415 -0.092486 0.633933 0.097 Uiso 1 1 calc R U . . .
H34B H 0.301185 -0.074813 0.643126 0.097 Uiso 1 1 calc R U . . .
C35 C 0.3502(9) 0.0114(4) 0.5805(2) 0.089(2) Uani 1 1 d . . . . .
H35A H 0.397277 -0.021351 0.566924 0.107 Uiso 1 1 calc R U . . .
H35B H 0.273774 -0.005799 0.575522 0.107 Uiso 1 1 calc R U . . .
C36 C 0.3572(8) 0.0843(4) 0.5612(2) 0.085(2) Uani 1 1 d . . . . .
H36A H 0.434914 0.098984 0.564329 0.102 Uiso 1 1 calc R U . . .
H36B H 0.332160 0.081135 0.530839 0.102 Uiso 1 1 calc R U . . .
N1 N 0.4876(4) 0.1393(2) 0.89239(17) 0.0544(12) Uani 1 1 d . . . . .
N2 N 0.7065(4) 0.2542(3) 0.85060(18) 0.0621(13) Uani 1 1 d . . . . .
H2A H 0.751395 0.221350 0.841517 0.074 Uiso 1 1 calc R U . . .
H2B H 0.733999 0.265970 0.877143 0.074 Uiso 1 1 calc R U . . .
N3 N 0.4662(5) 0.2395(3) 0.62827(16) 0.0639(13) Uani 1 1 d . . . . .
H3A H 0.487071 0.196839 0.638583 0.077 Uiso 1 1 calc R U . . .
H3B H 0.404573 0.252248 0.639379 0.077 Uiso 1 1 calc R U . . .
N4 N 0.2537(4) 0.1680(3) 0.85384(16) 0.0561(12) Uani 1 1 d . . . . .
H4A H 0.295858 0.137065 0.841530 0.067 Uiso 1 1 calc R U . . .
H4B H 0.265722 0.210946 0.843310 0.067 Uiso 1 1 calc R U . . .
N5 N 0.1056(5) 0.1415(3) 0.63441(18) 0.0667(15) Uani 1 1 d . . . . .
H5A H 0.167460 0.161476 0.647386 0.080 Uiso 1 1 calc R U . . .
H5B H 0.115054 0.094488 0.635441 0.080 Uiso 1 1 calc R U . . .
N6 N 0.4860(4) -0.0006(3) 0.85332(17) 0.0598(12) Uani 1 1 d . . . . .
H6A H 0.494327 0.037448 0.837195 0.072 Uiso 1 1 calc R U . . .
H6B H 0.413522 -0.005084 0.855906 0.072 Uiso 1 1 calc R U . . .
N7 N 0.3877(6) 0.0135(3) 0.6286(2) 0.0799(17) Uani 1 1 d . . . . .
H7A H 0.458250 0.028408 0.633140 0.096 Uiso 1 1 calc R U . . .
H7B H 0.345369 0.044225 0.640972 0.096 Uiso 1 1 calc R U . . .
N8 N 0.2918(6) 0.1391(3) 0.57974(19) 0.0674(15) Uani 1 1 d . . . . .
F1 F 0.4991(4) 0.3693(2) 0.78326(15) 0.0835(12) Uani 1 1 d . . . . .
F2 F 0.4318(3) 0.3587(2) 0.69991(15) 0.0765(11) Uani 1 1 d . . . . .
F3 F 0.7610(4) 0.2342(3) 0.68095(16) 0.0997(15) Uani 1 1 d . . . . .
F4 F 0.8305(3) 0.2494(3) 0.76454(17) 0.1078(17) Uani 1 1 d . . . . .
F5 F 0.0771(4) 0.2746(2) 0.79639(15) 0.0884(13) Uani 1 1 d . . . . .
F6 F 0.0246(4) 0.2808(2) 0.71163(16) 0.0888(13) Uani 1 1 d . . . . .
F7 F 0.0519(4) 0.0332(2) 0.70411(14) 0.0863(12) Uani 1 1 d . . . . .
F8 F 0.1156(4) 0.0271(2) 0.78857(14) 0.0795(11) Uani 1 1 d . . . . .
F9 F 0.2996(3) -0.0660(2) 0.79579(14) 0.0783(11) Uani 1 1 d . . . . .
F10 F 0.2308(4) -0.0587(2) 0.71214(15) 0.0868(12) Uani 1 1 d . . . . .
F11 F 0.6039(4) -0.0614(3) 0.68353(18) 0.1039(16) Uani 1 1 d . . . . .
F12 F 0.6724(4) -0.0698(3) 0.76689(18) 0.0960(14) Uani 1 1 d . . . . .
Re1 Re 0.38532(2) 0.14287(2) 0.74127(2) 0.05469(12) Uani 1 1 d . . . . .
O1 O 0.3362(5) 0.2273(2) 0.74557(16) 0.0798(14) Uani 1 1 d . . . . .
O2 O 0.5227(5) 0.1472(3) 0.7345(2) 0.102(2) Uani 1 1 d . . . . .
O3 O 0.3116(4) 0.1023(2) 0.69748(14) 0.0701(12) Uani 1 1 d . . . . .
O4 O 0.3697(4) 0.0970(2) 0.78782(14) 0.0650(11) Uani 1 1 d . . . . .
S1 S 0.80050(16) 0.07387(10) 0.81608(8) 0.0830(6) Uani 1 1 d D . . . .
O5 O 0.6821(4) 0.0657(3) 0.81854(19) 0.0841(15) Uani 1 1 d D . . . .
O6 O 0.8454(5) 0.1415(2) 0.8329(2) 0.100(2) Uani 1 1 d D . . . .
O7 O 0.8400(6) 0.0511(4) 0.7787(2) 0.117(2) Uani 1 1 d D . . . .
C37 C 0.8635(6) 0.0143(4) 0.8560(3) 0.100(3) Uani 1 1 d D . . . .
F13 F 0.9719(4) 0.0139(4) 0.8586(3) 0.153(3) Uani 1 1 d D . . . .
F14 F 0.8367(5) 0.0292(4) 0.8945(2) 0.139(2) Uani 1 1 d D . . . .
F15 F 0.8300(5) -0.0524(3) 0.8485(3) 0.140(3) Uani 1 1 d D . . . .
S2 S 0.24790(16) -0.07604(10) 0.90266(6) 0.0707(5) Uani 1 1 d . . . . .
O8 O 0.2663(5) -0.0059(3) 0.88766(18) 0.0906(16) Uani 1 1 d . . . . .
O9 O 0.1410(5) -0.1059(4) 0.8951(2) 0.114(2) Uani 1 1 d . . . . .
O10 O 0.3333(6) -0.1240(3) 0.8919(2) 0.0994(18) Uani 1 1 d . . . . .
C38 C 0.2734(13) -0.0698(7) 0.9602(3) 0.133(5) Uani 1 1 d . . . . .
F16 F 0.2057(10) -0.0262(6) 0.9750(3) 0.223(5) Uani 1 1 d . . . . .
F17 F 0.2704(10) -0.1325(5) 0.9780(2) 0.186(4) Uani 1 1 d . . . . .
F18 F 0.3756(7) -0.0441(4) 0.97213(18) 0.157(3) Uani 1 1 d . . . . .
S3 S 0.9285(4) 0.3134(3) 0.92933(13) 0.176(2) Uani 1 1 d D . . . .
O11 O 0.9523(11) 0.3089(8) 0.8867(3) 0.275(9) Uani 1 1 d D . . . .
O12 O 0.9722(14) 0.3616(9) 0.9592(5) 0.367(14) Uani 1 1 d D . . . .
O13 O 0.8082(6) 0.3034(6) 0.9304(3) 0.163(4) Uani 1 1 d D . . . .
C39 C 0.9799(13) 0.2320(8) 0.9520(4) 0.249(12) Uani 1 1 d D U . . .
F19 F 1.0842(11) 0.2354(12) 0.9455(6) 0.526(18) Uani 1 1 d D U . . .
F20 F 0.9703(12) 0.2205(8) 0.9901(3) 0.304(8) Uani 1 1 d D U . . .
F21 F 0.940(2) 0.1762(6) 0.9302(4) 0.379(12) Uani 1 1 d D U . . .
S4 S -0.0011(3) -0.05581(12) 0.61073(8) 0.1031(8) Uani 1 1 d D . . . .
O14 O -0.1027(7) -0.0302(6) 0.6287(3) 0.177(4) Uani 1 1 d D . . . .
O15 O 0.0271(9) -0.1261(3) 0.6221(3) 0.143(3) Uani 1 1 d D . . . .
O16 O 0.0914(6) -0.0080(3) 0.6159(2) 0.123(2) Uani 1 1 d D . . . .
C40 C -0.0388(12) -0.0609(8) 0.5561(4) 0.200(6) Uani 1 1 d D U . . .
F22 F -0.1151(14) -0.1098(10) 0.5472(3) 0.386(11) Uani 1 1 d D U . . .
F23 F -0.0781(15) -0.0008(8) 0.5404(4) 0.348(8) Uani 1 1 d D U . . .
F24 F 0.0441(11) -0.0798(8) 0.5345(3) 0.274(6) Uani 1 1 d D U . . .
S5 S 1.3281(3) 0.2176(2) 1.06384(15) 0.1469(13) Uani 1 1 d D . . . .
O17 O 1.3936(10) 0.1944(5) 1.1001(3) 0.181(4) Uani 1 1 d D . . . .
O18 O 1.3893(14) 0.2477(9) 1.0288(4) 0.369(15) Uani 1 1 d D . . . .
O19 O 1.2337(13) 0.2569(7) 1.0683(4) 0.301(11) Uani 1 1 d D . . . .
C41 C 1.2819(12) 0.1411(7) 1.0338(4) 0.178(6) Uani 1 1 d D U . . .
F25 F 1.3767(12) 0.1143(8) 1.0240(4) 0.305(8) Uani 1 1 d D U . . .
F26 F 1.2295(15) 0.0996(9) 1.0549(5) 0.383(11) Uani 1 1 d D U . . .
F27 F 1.2311(12) 0.1593(7) 0.9970(3) 0.288(8) Uani 1 1 d D U . . .
O1W O 0.3111(5) 0.2999(3) 0.8258(2) 0.109(2) Uani 1 1 d . . . . .
O2W O 0.2478(4) 0.2629(3) 0.66038(16) 0.0753(13) Uani 1 1 d . . . . .
O3W O 0.7771(7) 0.0647(5) 0.6899(3) 0.151(3) Uani 1 1 d . . . . .
O4W O 0.5759(5) 0.1034(4) 0.6426(2) 0.109(2) Uani 1 1 d . . . . .
O5WA O 0.6552(18) 0.1130(12) 0.5570(11) 0.234(12) Uani 0.5 1 d . U P A 1
O5WB O 0.636(3) 0.011(2) 0.5809(10) 0.305(18) Uani 0.5 1 d . U P B 2
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'
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'
Re Re -1.0185 7.2310 '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'
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
N1 C1 C2 110.8(5) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 108.6(5) . . ?
N2 C2 H2C 110.0 . . ?
C1 C2 H2C 110.0 . . ?
N2 C2 H2D 110.0 . . ?
C1 C2 H2D 110.0 . . ?
H2C C2 H2D 108.4 . . ?
C4 C3 N2 114.1(5) . . ?
C4 C3 H3C 108.7 . . ?
N2 C3 H3C 108.7 . . ?
C4 C3 H3D 108.7 . . ?
N2 C3 H3D 108.7 . . ?
H3C C3 H3D 107.6 . . ?
C9 C4 C5 114.9(6) . . ?
C9 C4 C3 122.4(6) . . ?
C5 C4 C3 122.2(6) . . ?
F1 C5 C6 118.9(6) . . ?
F1 C5 C4 118.9(6) . . ?
C6 C5 C4 122.1(6) . . ?
F2 C6 C5 118.5(6) . . ?
F2 C6 C7 119.4(6) . . ?
C5 C6 C7 122.1(6) . . ?
C6 C7 C8 116.1(6) . . ?
C6 C7 C10 121.4(6) . . ?
C8 C7 C10 122.4(6) . . ?
F3 C8 C9 119.4(6) . . ?
F3 C8 C7 119.0(7) . . ?
C9 C8 C7 121.6(6) . . ?
F4 C9 C8 119.8(7) . . ?
F4 C9 C4 117.2(7) . . ?
C8 C9 C4 123.0(6) . . ?
C7 C10 N3 113.7(5) . . ?
C7 C10 H10A 108.8 . . ?
N3 C10 H10A 108.8 . . ?
C7 C10 H10B 108.8 . . ?
N3 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N3 C11 C12 112.8(6) . . ?
N3 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N3 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N8 C12 C11 116.5(6) . . ?
N8 C12 H12A 108.2 . . ?
C11 C12 H12A 108.2 . . ?
N8 C12 H12B 108.2 . . ?
C11 C12 H12B 108.2 . . ?
H12A C12 H12B 107.3 . . ?
N1 C13 C14 113.2(5) . . ?
N1 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N4 C14 C13 111.0(5) . . ?
N4 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
N4 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 N4 111.3(5) . . ?
C16 C15 H15A 109.4 . . ?
N4 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
N4 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C21 115.4(6) . . ?
C17 C16 C15 122.5(6) . . ?
C21 C16 C15 122.1(6) . . ?
F5 C17 C18 119.3(6) . . ?
F5 C17 C16 118.4(6) . . ?
C18 C17 C16 122.3(6) . . ?
F6 C18 C17 119.2(6) . . ?
F6 C18 C19 118.3(6) . . ?
C17 C18 C19 122.5(6) . . ?
C18 C19 C20 115.7(6) . . ?
C18 C19 C22 122.0(6) . . ?
C20 C19 C22 122.3(7) . . ?
F7 C20 C21 119.4(6) . . ?
F7 C20 C19 118.4(6) . . ?
C21 C20 C19 122.2(6) . . ?
F8 C21 C20 119.2(6) . . ?
F8 C21 C16 119.0(6) . . ?
C20 C21 C16 121.7(6) . . ?
C19 C22 N5 111.9(6) . . ?
C19 C22 H22A 109.2 . . ?
N5 C22 H22A 109.2 . . ?
C19 C22 H22B 109.2 . . ?
N5 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N5 C23 C24 111.8(7) . . ?
N5 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N5 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
N8 C24 C23 114.7(6) . . ?
N8 C24 H24A 108.6 . . ?
C23 C24 H24A 108.6 . . ?
N8 C24 H24B 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
N1 C25 C26 113.6(6) . . ?
N1 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
N1 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N6 C26 C25 111.1(5) . . ?
N6 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
N6 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 N6 111.5(5) . . ?
C28 C27 H27A 109.3 . . ?
N6 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
N6 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C33 C28 C29 114.5(7) . . ?
C33 C28 C27 123.7(7) . . ?
C29 C28 C27 121.7(6) . . ?
F9 C29 C30 119.2(6) . . ?
F9 C29 C28 117.7(7) . . ?
C30 C29 C28 123.0(7) . . ?
F10 C30 C29 119.3(6) . . ?
F10 C30 C31 120.2(7) . . ?
C29 C30 C31 120.4(7) . . ?
C32 C31 C30 117.2(7) . . ?
C32 C31 C34 121.7(7) . . ?
C30 C31 C34 121.0(7) . . ?
F11 C32 C33 119.0(8) . . ?
F11 C32 C31 119.1(8) . . ?
C33 C32 C31 121.8(7) . . ?
C32 C33 F12 118.9(7) . . ?
C32 C33 C28 123.0(7) . . ?
F12 C33 C28 118.1(8) . . ?
N7 C34 C31 111.7(6) . . ?
N7 C34 H34A 109.3 . . ?
C31 C34 H34A 109.3 . . ?
N7 C34 H34B 109.3 . . ?
C31 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 N7 110.6(6) . . ?
C36 C35 H35A 109.5 . . ?
N7 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
N7 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
N8 C36 C35 114.9(7) . . ?
N8 C36 H36A 108.5 . . ?
C35 C36 H36A 108.5 . . ?
N8 C36 H36B 108.5 . . ?
C35 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C13 N1 C25 110.0(5) . . ?
C13 N1 C1 109.4(5) . . ?
C25 N1 C1 110.9(5) . . ?
C2 N2 C3 115.1(5) . . ?
C2 N2 H2A 108.5 . . ?
C3 N2 H2A 108.5 . . ?
C2 N2 H2B 108.5 . . ?
C3 N2 H2B 108.5 . . ?
H2A N2 H2B 107.5 . . ?
C11 N3 C10 110.3(5) . . ?
C11 N3 H3A 109.6 . . ?
C10 N3 H3A 109.6 . . ?
C11 N3 H3B 109.6 . . ?
C10 N3 H3B 109.6 . . ?
H3A N3 H3B 108.1 . . ?
C14 N4 C15 113.6(5) . . ?
C14 N4 H4A 108.8 . . ?
C15 N4 H4A 108.8 . . ?
C14 N4 H4B 108.8 . . ?
C15 N4 H4B 108.8 . . ?
H4A N4 H4B 107.7 . . ?
C23 N5 C22 113.2(6) . . ?
C23 N5 H5A 108.9 . . ?
C22 N5 H5A 108.9 . . ?
C23 N5 H5B 108.9 . . ?
C22 N5 H5B 108.9 . . ?
H5A N5 H5B 107.8 . . ?
C26 N6 C27 113.0(5) . . ?
C26 N6 H6A 109.0 . . ?
C27 N6 H6A 109.0 . . ?
C26 N6 H6B 109.0 . . ?
C27 N6 H6B 109.0 . . ?
H6A N6 H6B 107.8 . . ?
C34 N7 C35 110.5(6) . . ?
C34 N7 H7A 109.5 . . ?
C35 N7 H7A 109.5 . . ?
C34 N7 H7B 109.5 . . ?
C35 N7 H7B 109.5 . . ?
H7A N7 H7B 108.1 . . ?
C36 N8 C12 110.7(6) . . ?
C36 N8 C24 107.9(6) . . ?
C12 N8 C24 107.1(6) . . ?
O2 Re1 O1 108.6(3) . . ?
O2 Re1 O3 109.8(3) . . ?
O1 Re1 O3 108.9(2) . . ?
O2 Re1 O4 109.7(3) . . ?
O1 Re1 O4 108.9(2) . . ?
O3 Re1 O4 111.1(2) . . ?
O7 S1 O5 116.9(4) . . ?
O7 S1 O6 115.3(4) . . ?
O5 S1 O6 113.5(3) . . ?
O7 S1 C37 104.1(4) . . ?
O5 S1 C37 103.7(3) . . ?
O6 S1 C37 100.5(4) . . ?
F13 C37 F14 107.2(8) . . ?
F13 C37 F15 106.8(7) . . ?
F14 C37 F15 105.0(7) . . ?
F13 C37 S1 113.0(6) . . ?
F14 C37 S1 112.5(6) . . ?
F15 C37 S1 111.9(7) . . ?
O9 S2 O8 119.3(4) . . ?
O9 S2 O10 112.2(4) . . ?
O8 S2 O10 110.9(4) . . ?
O9 S2 C38 104.0(5) . . ?
O8 S2 C38 105.0(5) . . ?
O10 S2 C38 103.6(6) . . ?
F16 C38 F17 111.6(11) . . ?
F16 C38 F18 105.7(10) . . ?
F17 C38 F18 106.0(13) . . ?
F16 C38 S2 111.5(12) . . ?
F17 C38 S2 111.3(8) . . ?
F18 C38 S2 110.4(8) . . ?
O12 S3 O11 126.3(9) . . ?
O12 S3 O13 111.9(9) . . ?
O11 S3 O13 109.1(6) . . ?
O12 S3 C39 102.0(8) . . ?
O11 S3 C39 103.4(8) . . ?
O13 S3 C39 100.3(7) . . ?
F20 C39 F19 111.4(13) . . ?
F20 C39 F21 107.3(13) . . ?
F19 C39 F21 105.1(12) . . ?
F20 C39 S3 118.3(9) . . ?
F19 C39 S3 101.1(11) . . ?
F21 C39 S3 112.9(10) . . ?
O15 S4 O16 113.7(6) . . ?
O15 S4 O14 113.2(6) . . ?
O16 S4 O14 114.8(5) . . ?
O15 S4 C40 103.3(6) . . ?
O16 S4 C40 104.9(5) . . ?
O14 S4 C40 105.3(6) . . ?
F23 C40 F22 108.3(13) . . ?
F23 C40 F24 107.5(12) . . ?
F22 C40 F24 104.8(12) . . ?
F23 C40 S4 111.9(10) . . ?
F22 C40 S4 110.3(9) . . ?
F24 C40 S4 113.7(10) . . ?
O19 S5 O17 119.0(7) . . ?
O19 S5 O18 110.8(8) . . ?
O17 S5 O18 116.3(8) . . ?
O19 S5 C41 106.1(8) . . ?
O17 S5 C41 107.3(6) . . ?
O18 S5 C41 93.6(7) . . ?
F26 C41 F27 115.4(13) . . ?
F26 C41 F25 113.3(14) . . ?
F27 C41 F25 102.8(11) . . ?
F26 C41 S5 111.7(11) . . ?
F27 C41 S5 110.4(10) . . ?
F25 C41 S5 102.0(10) . . ?
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 N1 1.477(8) . ?
C1 C2 1.511(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.499(7) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.484(9) . ?
C3 N2 1.518(8) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 C9 1.387(10) . ?
C4 C5 1.394(9) . ?
C5 F1 1.343(8) . ?
C5 C6 1.369(9) . ?
C6 F2 1.349(7) . ?
C6 C7 1.379(9) . ?
C7 C8 1.388(9) . ?
C7 C10 1.490(9) . ?
C8 F3 1.339(8) . ?
C8 C9 1.359(10) . ?
C9 F4 1.339(7) . ?
C10 N3 1.511(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N3 1.498(8) . ?
C11 C12 1.537(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N8 1.473(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N1 1.465(8) . ?
C13 C14 1.518(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N4 1.487(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.491(9) . ?
C15 N4 1.495(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.376(9) . ?
C16 C21 1.393(9) . ?
C17 F5 1.332(8) . ?
C17 C18 1.363(10) . ?
C18 F6 1.350(7) . ?
C18 C19 1.369(9) . ?
C19 C20 1.382(9) . ?
C19 C22 1.486(10) . ?
C20 F7 1.342(7) . ?
C20 C21 1.366(9) . ?
C21 F8 1.345(7) . ?
C22 N5 1.521(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N5 1.465(9) . ?
C23 C24 1.525(13) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N8 1.481(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N1 1.474(8) . ?
C25 C26 1.537(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N6 1.475(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.490(10) . ?
C27 N6 1.521(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C33 1.374(10) . ?
C28 C29 1.393(10) . ?
C29 F9 1.350(8) . ?
C29 C30 1.357(10) . ?
C30 F10 1.335(8) . ?
C30 C31 1.384(10) . ?
C31 C32 1.359(11) . ?
C31 C34 1.520(11) . ?
C32 F11 1.343(8) . ?
C32 C33 1.354(11) . ?
C33 F12 1.358(9) . ?
C34 N7 1.503(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.505(11) . ?
C35 N7 1.527(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N8 1.459(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
Re1 O2 1.696(6) . ?
Re1 O1 1.705(5) . ?
Re1 O3 1.727(5) . ?
Re1 O4 1.730(4) . ?
S1 O7 1.388(6) . ?
S1 O5 1.445(5) . ?
S1 O6 1.456(6) . ?
S1 C37 1.784(9) . ?
C37 F13 1.298(8) . ?
C37 F14 1.322(10) . ?
C37 F15 1.328(9) . ?
S2 O9 1.399(6) . ?
S2 O8 1.426(6) . ?
S2 O10 1.438(7) . ?
S2 C38 1.806(11) . ?
C38 F16 1.283(17) . ?
C38 F17 1.307(14) . ?
C38 F18 1.335(14) . ?
S3 O12 1.365(10) . ?
S3 O11 1.410(10) . ?
S3 O13 1.465(8) . ?
S3 C39 1.769(13) . ?
C39 F20 1.239(11) . ?
C39 F19 1.299(14) . ?
C39 F21 1.315(14) . ?
S4 O15 1.399(6) . ?
S4 O16 1.425(6) . ?
S4 O14 1.486(7) . ?
S4 C40 1.729(11) . ?
C40 F23 1.300(14) . ?
C40 F22 1.306(13) . ?
C40 F24 1.321(13) . ?
S5 O19 1.377(9) . ?
S5 O17 1.379(8) . ?
S5 O18 1.508(10) . ?
S5 C41 1.775(12) . ?
C41 F26 1.243(13) . ?
C41 F27 1.292(12) . ?
C41 F25 1.317(14) . ?
