#------------------------------------------------------------------------------
#$Date: 2020-11-04 03:16:10 +0200 (Wed, 04 Nov 2020) $
#$Revision: 258697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/81/4518128.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_4518128
loop_
_publ_author_name
'La Cognata, Sonia'
'Mobili, Riccardo'
'Merlo, Francesca'
'Speltini, Andrea'
'Boiocchi, Massimo'
'Recca, Teresa'
'Maher, 3rd, Louis J'
'Amendola, Valeria'
_publ_contact_author
;
  Prof. Valeria Amendola
  Dipartimento di Chimica
  University of Pavia
  via Taramelli 12, I-27100 Pavia, ITALY
;
_publ_section_title
;
 Sensing and Liquid-Liquid Extraction of Dicarboxylates Using Dicopper
 Cryptates.
;
_journal_issue                   41
_journal_name_full               'ACS omega'
_journal_page_first              26573
_journal_page_last               26582
_journal_paper_doi               10.1021/acsomega.0c03337
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C53 H66 Cu2 N8 O4, 2 (C F3 O3 S), 4 (H2 O)'
_chemical_formula_sum            'C55 H74 Cu2 F6 N8 O14 S2'
_chemical_formula_weight         1376.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 96.2020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6107(18)
_cell_length_b                   20.1138(19)
_cell_length_c                   16.3528(16)
_cell_measurement_reflns_used    7194
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     6085.5(10)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0467
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42829
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.001
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_min         1.101
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Krause et al., 2015)'
_exptl_crystal_colour            GREENISH-AZURE
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       TABULAR
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         10699
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1416P)²+9.0564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7164
_reflns_number_total             10700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c03337_si_004.cif
_cod_data_source_block           Cu2L1-GLU
_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/ACS/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/ACS/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 4518126--4518128.cif.
;
_cod_original_cell_volume        6085.6(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518128
_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.
;
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.15975(4) 0.14802(4) 0.72552(4) 0.0533(2) Uani 1 1 d . . . . .
Cu2 Cu -0.32054(4) 0.12617(4) 0.72687(5) 0.0629(3) Uani 1 1 d . . . . .
C1 C 0.2881(4) 0.0885(4) 0.6695(4) 0.0737(19) Uani 1 1 d . . . . .
H1A H 0.285514 0.046945 0.699202 0.088 Uiso 1 1 calc R U . . .
H1B H 0.337430 0.094163 0.656601 0.088 Uiso 1 1 calc R U . . .
C2 C 0.2383(3) 0.0858(4) 0.5919(4) 0.0684(18) Uani 1 1 d . . . . .
H2A H 0.252408 0.049673 0.557741 0.082 Uiso 1 1 calc R U . . .
H2B H 0.241559 0.127014 0.561707 0.082 Uiso 1 1 calc R U . . .
C3 C 0.1439(4) 0.0043(3) 0.6164(4) 0.0645(17) Uani 1 1 d . . . . .
H3A H 0.168759 -0.013496 0.666875 0.077 Uiso 1 1 calc R U . . .
H3B H 0.161944 -0.018906 0.570840 0.077 Uiso 1 1 calc R U . . .
C4 C 0.0650(3) -0.0096(3) 0.6151(3) 0.0556(14) Uani 1 1 d . . . . .
C5 C 0.0141(3) 0.0391(3) 0.6178(3) 0.0543(14) Uani 1 1 d . . . . .
H5 H 0.028693 0.083298 0.621194 0.065 Uiso 1 1 calc R U . . .
C6 C -0.0599(3) 0.0238(3) 0.6154(3) 0.0515(14) Uani 1 1 d . . . . .
C7 C -0.1117(4) 0.0738(3) 0.6196(4) 0.0588(15) Uani 1 1 d . . . . .
H7 H -0.097112 0.118022 0.622096 0.071 Uiso 1 1 calc R U . . .
C8 C -0.1823(4) 0.0589(3) 0.6200(4) 0.0600(15) Uani 1 1 d . . . . .
H8 H -0.215574 0.093269 0.621458 0.072 Uiso 1 1 calc R U . . .
C9 C -0.2069(4) -0.0079(3) 0.6184(4) 0.0592(15) Uani 1 1 d . . . . .
C10 C -0.1579(4) -0.0574(3) 0.6124(4) 0.0597(16) Uani 1 1 d . . . . .
H10 H -0.173579 -0.101319 0.609349 0.072 Uiso 1 1 calc R U . . .
C11 C -0.0830(3) -0.0434(3) 0.6106(3) 0.0530(14) Uani 1 1 d . . . . .
C12 C -0.0297(4) -0.0931(3) 0.6083(4) 0.0622(16) Uani 1 1 d . . . . .
H12 H -0.043375 -0.137548 0.603926 0.075 Uiso 1 1 calc R U . . .
C13 C 0.0413(4) -0.0765(3) 0.6125(4) 0.0654(17) Uani 1 1 d . . . . .
H13 H 0.075496 -0.110311 0.613596 0.079 Uiso 1 1 calc R U . . .
C14 C -0.2848(4) -0.0245(3) 0.6288(5) 0.0705(18) Uani 1 1 d . . . . .
H14A H -0.304235 -0.052109 0.583032 0.085 Uiso 1 1 calc R U . . .
H14B H -0.285969 -0.050290 0.678744 0.085 Uiso 1 1 calc R U . . .
C15 C -0.4056(4) 0.0113(4) 0.6413(6) 0.087(2) Uani 1 1 d . . . . .
H15A H -0.405977 -0.014540 0.691369 0.104 Uiso 1 1 calc R U . . .
H15B H -0.422407 -0.016978 0.595149 0.104 Uiso 1 1 calc R U . . .
C16 C -0.4555(4) 0.0702(4) 0.6440(6) 0.087(2) Uani 1 1 d . . . . .
H16A H -0.457146 0.094512 0.592665 0.105 Uiso 1 1 calc R U . . .
H16B H -0.503923 0.054706 0.650330 0.105 Uiso 1 1 calc R U . . .
C17 C 0.2987(4) 0.1347(4) 0.8081(4) 0.076(2) Uani 1 1 d . . . . .
H17A H 0.293935 0.175484 0.838624 0.091 Uiso 1 1 calc R U . . .
H17B H 0.349707 0.124256 0.809975 0.091 Uiso 1 1 calc R U . . .
C18 C 0.2607(4) 0.0795(4) 0.8474(4) 0.082(2) Uani 1 1 d . . . . .
H18A H 0.273288 0.037324 0.824052 0.098 Uiso 1 1 calc R U . . .
H18B H 0.276450 0.078499 0.905932 0.098 Uiso 1 1 calc R U . . .
C19 C 0.1435(4) 0.0270(3) 0.8535(4) 0.0707(18) Uani 1 1 d . . . . .
H19A H 0.172776 0.003229 0.896683 0.085 Uiso 1 1 calc R U . . .
H19B H 0.138666 -0.001057 0.805019 0.085 Uiso 1 1 calc R U . . .
C20 C 0.0704(4) 0.0382(3) 0.8802(4) 0.0613(16) Uani 1 1 d . . . . .
C21 C 0.0112(4) 0.0080(3) 0.8383(4) 0.0613(17) Uani 1 1 d . . . . .
H21 H 0.017071 -0.019164 0.793514 0.074 Uiso 1 1 calc R U . . .
C22 C -0.0593(4) 0.0181(3) 0.8629(3) 0.0557(15) Uani 1 1 d . . . . .
C23 C -0.1202(4) -0.0099(3) 0.8203(4) 0.0717(19) Uani 1 1 d . . . . .
H23 H -0.114794 -0.040848 0.779176 0.086 Uiso 1 1 calc R U . . .
C24 C -0.1880(4) 0.0070(4) 0.8373(5) 0.078(2) Uani 1 1 d . . . . .
H24 H -0.228055 -0.012530 0.807789 0.093 Uiso 1 1 calc R U . . .
C25 C -0.1979(4) 0.0540(4) 0.8992(4) 0.0698(18) Uani 1 1 d . . . . .
C26 C -0.1386(4) 0.0780(3) 0.9457(4) 0.0669(18) Uani 1 1 d . . . . .
H26 H -0.144981 0.106190 0.989473 0.080 Uiso 1 1 calc R U . . .
C27 C -0.0675(4) 0.0614(3) 0.9297(3) 0.0572(16) Uani 1 1 d . . . . .
C28 C -0.0052(4) 0.0890(3) 0.9727(4) 0.0676(18) Uani 1 1 d . . . . .
H28 H -0.009529 0.115777 1.018309 0.081 Uiso 1 1 calc R U . . .
C29 C 0.0605(4) 0.0773(3) 0.9491(4) 0.0693(18) Uani 1 1 d . . . . .
H29 H 0.100824 0.095799 0.979344 0.083 Uiso 1 1 calc R U . . .
C30 C -0.2719(4) 0.0797(5) 0.9132(5) 0.088(2) Uani 1 1 d . . . . .
H30A H -0.289348 0.054499 0.957579 0.106 Uiso 1 1 calc R U . . .
H30B H -0.267221 0.125690 0.930968 0.106 Uiso 1 1 calc R U . . .
C31 C -0.3962(5) 0.1027(5) 0.8627(6) 0.100(3) Uani 1 1 d . . . . .
H31A H -0.392480 0.150152 0.872529 0.120 Uiso 1 1 calc R U . . .
H31B H -0.409122 0.081238 0.912167 0.120 Uiso 1 1 calc R U . . .
C32 C -0.4527(4) 0.0882(5) 0.7907(6) 0.094(3) Uani 1 1 d . . . . .
H32A H -0.459524 0.040580 0.785058 0.113 Uiso 1 1 calc R U . . .
H32B H -0.498474 0.107878 0.801068 0.113 Uiso 1 1 calc R U . . .
C33 C 0.2945(4) 0.2087(4) 0.6907(5) 0.0734(19) Uani 1 1 d . . . . .
H33A H 0.299763 0.204663 0.632521 0.088 Uiso 1 1 calc R U . . .
H33B H 0.341328 0.219630 0.719403 0.088 Uiso 1 1 calc R U . . .
C34 C 0.2414(4) 0.2628(4) 0.7037(5) 0.0731(18) Uani 1 1 d . . . . .
H34A H 0.240386 0.270814 0.762090 0.088 Uiso 1 1 calc R U . . .
H34B H 0.255284 0.303686 0.678246 0.088 Uiso 1 1 calc R U . . .
C35 C 0.1182(3) 0.2972(3) 0.6697(4) 0.0602(15) Uani 1 1 d . . . . .
H35A H 0.135905 0.334477 0.640073 0.072 Uiso 1 1 calc R U . . .
H35B H 0.118092 0.310609 0.726631 0.072 Uiso 1 1 calc R U . . .
C36 C 0.0416(3) 0.2832(3) 0.6349(3) 0.0518(14) Uani 1 1 d . . . . .
C37 C -0.0140(3) 0.3170(3) 0.6642(3) 0.0514(14) Uani 1 1 d . . . . .
H37 H -0.003297 0.350495 0.702842 0.062 Uiso 1 1 calc R U . . .
C38 C -0.0867(3) 0.3029(3) 0.6377(3) 0.0487(13) Uani 1 1 d . . . . .
C39 C -0.1452(4) 0.3337(3) 0.6712(4) 0.0588(15) Uani 1 1 d . . . . .
H39 H -0.136191 0.369405 0.707069 0.071 Uiso 1 1 calc R U . . .
C40 C -0.2142(4) 0.3125(3) 0.6523(4) 0.0589(15) Uani 1 1 d . . . . .
H40 H -0.251624 0.333685 0.675233 0.071 Uiso 1 1 calc R U . . .
C41 C -0.2296(3) 0.2584(3) 0.5978(4) 0.0584(15) Uani 1 1 d . . . . .
C42 C -0.1750(3) 0.2315(3) 0.5597(3) 0.0547(14) Uani 1 1 d . . . . .
H42 H -0.185671 0.198500 0.520410 0.066 Uiso 1 1 calc R U . . .
C43 C -0.1031(3) 0.2521(3) 0.5781(3) 0.0494(13) Uani 1 1 d . . . . .
C44 C -0.0446(3) 0.2217(3) 0.5442(3) 0.0548(14) Uani 1 1 d . . . . .
H44 H -0.054263 0.190978 0.501973 0.066 Uiso 1 1 calc R U . . .
C45 C 0.0251(4) 0.2358(3) 0.5712(3) 0.0555(15) Uani 1 1 d . . . . .
H45 H 0.062296 0.214406 0.547962 0.067 Uiso 1 1 calc R U . . .
C46 C -0.3069(4) 0.2345(4) 0.5786(4) 0.0670(17) Uani 1 1 d . . . . .
H46A H -0.335353 0.270089 0.551395 0.080 Uiso 1 1 calc R U . . .
H46B H -0.307423 0.197552 0.540461 0.080 Uiso 1 1 calc R U . . .
C47 C -0.4213(4) 0.2157(4) 0.6310(5) 0.0753(19) Uani 1 1 d . . . . .
H47A H -0.434739 0.192703 0.579552 0.090 Uiso 1 1 calc R U . . .
H47B H -0.436801 0.261655 0.624470 0.090 Uiso 1 1 calc R U . . .
C48 C -0.4579(4) 0.1835(4) 0.6989(5) 0.077(2) Uani 1 1 d . . . . .
H48A H -0.449116 0.209721 0.748773 0.093 Uiso 1 1 calc R U . . .
H48B H -0.509634 0.181815 0.683358 0.093 Uiso 1 1 calc R U . . .
C49 C 0.0606(3) 0.2012(3) 0.8098(3) 0.0506(13) Uani 1 1 d . . . . .
C50 C -0.0085(3) 0.2227(3) 0.8371(3) 0.0546(14) Uani 1 1 d . . . . .
H50A H -0.011544 0.270537 0.830209 0.065 Uiso 1 1 calc R U . . .
H50B H -0.006056 0.213935 0.895662 0.065 Uiso 1 1 calc R U . . .
C51 C -0.0791(3) 0.1935(3) 0.7975(3) 0.0470(13) Uani 1 1 d . . . . .
H51A H -0.084071 0.202442 0.738878 0.056 Uiso 1 1 calc R U . . .
H51B H -0.078853 0.145702 0.805282 0.056 Uiso 1 1 calc R U . . .
C52 C -0.1418(3) 0.2236(3) 0.8354(4) 0.0549(14) Uani 1 1 d . . . . .
H52A H -0.135496 0.213733 0.893797 0.066 Uiso 1 1 calc R U . . .
H52B H -0.138970 0.271464 0.829691 0.066 Uiso 1 1 calc R U . . .
C53 C -0.2168(3) 0.2023(3) 0.8022(4) 0.0549(14) Uani 1 1 d . . . . .
N1 N 0.2685(3) 0.1445(3) 0.7222(3) 0.0613(13) Uani 1 1 d . . . . .
N2 N 0.1619(3) 0.0755(3) 0.6109(3) 0.0587(13) Uani 1 1 d . . . . .
H2 H 0.129927 0.094403 0.565268 0.070 Uiso 1 1 calc R U . . .
N3 N 0.1816(3) 0.0887(3) 0.8346(3) 0.0633(13) Uani 1 1 d . . . . .
H3 H 0.171848 0.119071 0.878961 0.076 Uiso 1 1 calc R U . . .
N4 N 0.1695(3) 0.2414(2) 0.6665(3) 0.0561(12) Uani 1 1 d . . . . .
H4 H 0.173542 0.232245 0.608274 0.067 Uiso 1 1 calc R U . . .
N5 N -0.4299(3) 0.1156(3) 0.7144(4) 0.0731(16) Uani 1 1 d . . . . .
N6 N -0.3317(3) 0.0339(3) 0.6330(4) 0.0703(15) Uani 1 1 d . . . . .
H6 H -0.334337 0.054024 0.578213 0.084 Uiso 1 1 calc R U . . .
N7 N -0.3269(3) 0.0763(3) 0.8406(4) 0.0786(17) Uani 1 1 d . . . . .
H7A H -0.334616 0.029061 0.827739 0.094 Uiso 1 1 calc R U . . .
N8 N -0.3417(3) 0.2130(3) 0.6518(3) 0.0639(14) Uani 1 1 d . . . . .
H8A H -0.331799 0.249810 0.690652 0.077 Uiso 1 1 calc R U . . .
O1 O 0.0609(2) 0.16177(18) 0.7482(2) 0.0500(9) Uani 1 1 d . . . . .
O2 O 0.1182(2) 0.2225(2) 0.8465(3) 0.0695(12) Uani 1 1 d . . . . .
O3 O -0.2215(2) 0.15236(19) 0.7539(3) 0.0571(10) Uani 1 1 d . . . . .
O4 O -0.2698(2) 0.2309(2) 0.8256(3) 0.0741(13) Uani 1 1 d . . . . .
S1 S 0.38796(14) 0.29667(17) 0.97421(18) 0.1162(9) Uani 1 1 d D U . . .
O5 O 0.4098(7) 0.2462(7) 1.0321(7) 0.301(8) Uani 1 1 d D U . . .
O6 O 0.3218(4) 0.2882(6) 0.9338(6) 0.207(5) Uani 1 1 d D U . . .
O7 O 0.4019(7) 0.3573(6) 1.0113(7) 0.251(6) Uani 1 1 d D U . . .
C54 C 0.4442(5) 0.2894(6) 0.9014(6) 0.167(4) Uani 1 1 d D U . . .
F1 F 0.4230(8) 0.3352(7) 0.8400(7) 0.320(7) Uani 1 1 d D U . . .
F2 F 0.5111(4) 0.2974(8) 0.9238(6) 0.319(8) Uani 1 1 d D U . . .
F3 F 0.4405(5) 0.2347(5) 0.8590(6) 0.232(4) Uani 1 1 d D U . . .
O1W O 0.1868(3) 0.2646(4) 0.9877(3) 0.130(3) Uani 1 1 d . . . . .
O2W O -0.3548(5) 0.0801(5) 0.4603(5) 0.181(4) Uani 1 1 d . . . . .
O3W O -0.2523(4) 0.3607(3) 0.8741(4) 0.118(2) Uani 1 1 d . . . . .
O4W O -0.3606(7) -0.0729(6) 0.8738(14) 0.351(13) Uani 1 1 d . . . . .
S2 S -0.4028(4) 0.4156(2) 0.7228(3) 0.106(2) Uani 0.5 1 d D U P A 2
O8 O -0.3330(9) 0.4440(10) 0.7469(11) 0.223(11) Uani 0.5 1 d D U P A 2
O9 O -0.4016(9) 0.3490(5) 0.7201(8) 0.119(5) Uani 0.5 1 d D U P A 2
O10 O -0.4527(11) 0.4468(10) 0.7631(10) 0.269(13) Uani 0.5 1 d D U P A 2
C55 C -0.4194(6) 0.4378(6) 0.6226(7) 0.104(4) Uani 0.5 1 d D U P A 2
F4 F -0.4263(9) 0.5055(6) 0.6163(9) 0.168(6) Uani 0.5 1 d D U P A 2
F5 F -0.3705(9) 0.4199(9) 0.5774(7) 0.191(7) Uani 0.5 1 d D U P A 2
F6 F -0.4791(8) 0.4174(9) 0.5845(8) 0.249(9) Uani 0.5 1 d D U P A 2
S2B S -0.3791(3) 0.4327(2) 0.6796(4) 0.1084(16) Uani 0.5 1 d D U P B 3
O8B O -0.3116(4) 0.4368(5) 0.7279(9) 0.088(4) Uani 0.5 1 d D U P B 3
O9B O -0.3808(9) 0.3879(8) 0.6165(8) 0.160(7) Uani 0.5 1 d D U P B 3
O10B O -0.4054(8) 0.4946(6) 0.6579(13) 0.200(10) Uani 0.5 1 d D U P B 3
C55B C -0.4357(6) 0.3998(6) 0.7416(8) 0.104(4) Uani 0.5 1 d D U P B 3
F4B F -0.4078(7) 0.3405(6) 0.7728(8) 0.140(5) Uani 0.5 1 d D U P B 3
F5B F -0.5005(5) 0.3896(8) 0.7102(7) 0.151(5) Uani 0.5 1 d D U P B 3
F6B F -0.4417(8) 0.4332(7) 0.8088(7) 0.179(6) Uani 0.5 1 d D U P B 3
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'
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'
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
O1 Cu1 N1 168.64(18) . . ?
O1 Cu1 N4 95.17(17) . . ?
N1 Cu1 N4 83.4(2) . . ?
O1 Cu1 N3 91.11(18) . . ?
N1 Cu1 N3 84.4(2) . . ?
N4 Cu1 N3 148.1(2) . . ?
O1 Cu1 N2 109.63(17) . . ?
N1 Cu1 N2 81.69(19) . . ?
N4 Cu1 N2 100.02(18) . . ?
N3 Cu1 N2 107.2(2) . . ?
O3 Cu2 N5 167.4(2) . . ?
O3 Cu2 N7 94.1(2) . . ?
N5 Cu2 N7 83.6(2) . . ?
O3 Cu2 N8 91.18(19) . . ?
N5 Cu2 N8 84.7(2) . . ?
N7 Cu2 N8 149.2(2) . . ?
O3 Cu2 N6 111.90(18) . . ?
N5 Cu2 N6 80.7(2) . . ?
N7 Cu2 N6 100.7(2) . . ?
N8 Cu2 N6 105.4(2) . . ?
N1 C1 C2 110.5(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 . . ?
C1 C2 N2 110.2(5) . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
N2 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C4 114.3(5) . . ?
N2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C13 117.8(6) . . ?
C5 C4 C3 123.3(6) . . ?
C13 C4 C3 118.8(5) . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 121.2(5) . . ?
C7 C6 C11 118.7(6) . . ?
C5 C6 C11 120.0(5) . . ?
C8 C7 C6 121.2(6) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 121.5(6) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 118.4(6) . . ?
C10 C9 C14 120.2(6) . . ?
C8 C9 C14 121.2(6) . . ?
C9 C10 C11 121.4(6) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C6 117.9(6) . . ?
C12 C11 C10 123.4(5) . . ?
C6 C11 C10 118.7(5) . . ?
C13 C12 C11 120.5(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C4 122.3(6) . . ?
C12 C13 H13 118.9 . . ?
C4 C13 H13 118.9 . . ?
N6 C14 C9 114.2(5) . . ?
N6 C14 H14A 108.7 . . ?
C9 C14 H14A 108.7 . . ?
N6 C14 H14B 108.7 . . ?
C9 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
N6 C15 C16 110.2(6) . . ?
N6 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N6 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N5 C16 C15 110.7(7) . . ?
N5 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N1 C17 C18 111.2(6) . . ?
N1 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N1 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N3 C18 C17 110.8(6) . . ?
N3 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N3 C19 C20 114.2(5) . . ?
N3 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N3 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C29 118.7(7) . . ?
C21 C20 C19 119.7(6) . . ?
C29 C20 C19 121.5(7) . . ?
C20 C21 C22 120.6(6) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C27 119.1(6) . . ?
C23 C22 C21 121.9(6) . . ?
C27 C22 C21 118.8(6) . . ?
C24 C23 C22 121.4(7) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 120.5(7) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 118.6(7) . . ?
C26 C25 C30 119.4(7) . . ?
C24 C25 C30 122.0(7) . . ?
C25 C26 C27 122.0(6) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C28 C27 C26 123.5(6) . . ?
C28 C27 C22 118.5(6) . . ?
C26 C27 C22 117.9(6) . . ?
C29 C28 C27 121.0(6) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C20 122.1(7) . . ?
C28 C29 H29 118.9 . . ?
C20 C29 H29 118.9 . . ?
N7 C30 C25 115.1(6) . . ?
N7 C30 H30A 108.5 . . ?
C25 C30 H30A 108.5 . . ?
N7 C30 H30B 108.5 . . ?
C25 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
N7 C31 C32 107.0(7) . . ?
N7 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
N7 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
N5 C32 C31 110.3(6) . . ?
N5 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
N5 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N1 C33 C34 109.6(5) . . ?
N1 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
N1 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
N4 C34 C33 108.2(6) . . ?
N4 C34 H34A 110.1 . . ?
C33 C34 H34A 110.1 . . ?
N4 C34 H34B 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
N4 C35 C36 115.8(5) . . ?
N4 C35 H35A 108.3 . . ?
C36 C35 H35A 108.3 . . ?
N4 C35 H35B 108.3 . . ?
C36 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C37 C36 C45 118.7(6) . . ?
C37 C36 C35 119.8(5) . . ?
C45 C36 C35 121.5(6) . . ?
C36 C37 C38 122.1(5) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C39 123.2(5) . . ?
C37 C38 C43 119.0(5) . . ?
C39 C38 C43 117.6(6) . . ?
C40 C39 C38 121.5(6) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 120.6(6) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 118.9(6) . . ?
C42 C41 C46 121.1(6) . . ?
C40 C41 C46 119.8(6) . . ?
C41 C42 C43 121.8(6) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C44 123.1(5) . . ?
C42 C43 C38 119.3(5) . . ?
C44 C43 C38 117.5(6) . . ?
C45 C44 C43 122.2(6) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C45 C36 120.1(6) . . ?
C44 C45 H45 119.9 . . ?
C36 C45 H45 119.9 . . ?
N8 C46 C41 114.3(5) . . ?
N8 C46 H46A 108.7 . . ?
C41 C46 H46A 108.7 . . ?
N8 C46 H46B 108.7 . . ?
C41 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
N8 C47 C48 109.5(6) . . ?
N8 C47 H47A 109.8 . . ?
C48 C47 H47A 109.8 . . ?
N8 C47 H47B 109.8 . . ?
C48 C47 H47B 109.8 . . ?
H47A C47 H47B 108.2 . . ?
N5 C48 C47 110.2(6) . . ?
N5 C48 H48A 109.6 . . ?
C47 C48 H48A 109.6 . . ?
N5 C48 H48B 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
O2 C49 O1 121.0(5) . . ?
O2 C49 C50 119.1(5) . . ?
O1 C49 C50 119.9(5) . . ?
C49 C50 C51 120.1(5) . . ?
C49 C50 H50A 107.3 . . ?
C51 C50 H50A 107.3 . . ?
C49 C50 H50B 107.3 . . ?
C51 C50 H50B 107.3 . . ?
H50A C50 H50B 106.9 . . ?
C52 C51 C50 110.1(5) . . ?
C52 C51 H51A 109.6 . . ?
C50 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C50 C51 H51B 109.6 . . ?
H51A C51 H51B 108.2 . . ?
C53 C52 C51 117.9(5) . . ?
C53 C52 H52A 107.8 . . ?
C51 C52 H52A 107.8 . . ?
C53 C52 H52B 107.8 . . ?
C51 C52 H52B 107.8 . . ?
H52A C52 H52B 107.2 . . ?
O4 C53 O3 123.7(6) . . ?
O4 C53 C52 119.8(6) . . ?
O3 C53 C52 116.4(5) . . ?
C17 N1 C1 111.0(6) . . ?
C17 N1 C33 110.0(6) . . ?
C1 N1 C33 110.3(5) . . ?
C17 N1 Cu1 104.9(4) . . ?
C1 N1 Cu1 110.5(4) . . ?
C33 N1 Cu1 109.9(4) . . ?
C3 N2 C2 112.0(5) . . ?
C3 N2 Cu1 121.5(4) . . ?
C2 N2 Cu1 100.1(4) . . ?
C3 N2 H2 107.5 . . ?
C2 N2 H2 107.5 . . ?
Cu1 N2 H2 107.5 . . ?
C18 N3 C19 111.0(5) . . ?
C18 N3 Cu1 106.5(4) . . ?
C19 N3 Cu1 126.0(4) . . ?
C18 N3 H3 103.6 . . ?
C19 N3 H3 103.6 . . ?
Cu1 N3 H3 103.6 . . ?
C34 N4 C35 108.9(5) . . ?
C34 N4 Cu1 100.9(4) . . ?
C35 N4 Cu1 124.5(4) . . ?
C34 N4 H4 107.1 . . ?
C35 N4 H4 107.1 . . ?
Cu1 N4 H4 107.1 . . ?
C32 N5 C48 111.4(6) . . ?
C32 N5 C16 109.0(6) . . ?
C48 N5 C16 110.7(6) . . ?
C32 N5 Cu2 109.4(5) . . ?
C48 N5 Cu2 104.5(4) . . ?
C16 N5 Cu2 111.7(4) . . ?
C15 N6 C14 108.9(5) . . ?
C15 N6 Cu2 101.4(4) . . ?
C14 N6 Cu2 129.5(5) . . ?
C15 N6 H6 104.9 . . ?
C14 N6 H6 104.9 . . ?
Cu2 N6 H6 104.9 . . ?
C31 N7 C30 109.5(6) . . ?
C31 N7 Cu2 100.2(5) . . ?
C30 N7 Cu2 125.4(5) . . ?
C31 N7 H7A 106.8 . . ?
C30 N7 H7A 106.9 . . ?
Cu2 N7 H7A 106.8 . . ?
C47 N8 C46 108.5(5) . . ?
C47 N8 Cu2 106.2(4) . . ?
C46 N8 Cu2 128.9(4) . . ?
C47 N8 H8A 103.5 . . ?
C46 N8 H8A 103.5 . . ?
Cu2 N8 H8A 103.5 . . ?
C49 O1 Cu1 108.9(4) . . ?
C53 O3 Cu2 110.9(4) . . ?
O6 S1 O7 116.6(7) . . ?
O6 S1 O5 114.8(7) . . ?
O7 S1 O5 108.3(8) . . ?
O6 S1 C54 104.4(5) . . ?
O7 S1 C54 106.8(6) . . ?
O5 S1 C54 104.9(6) . . ?
F2 C54 F3 104.7(10) . . ?
F2 C54 F1 108.6(10) . . ?
F3 C54 F1 100.5(9) . . ?
F2 C54 S1 116.9(8) . . ?
F3 C54 S1 116.9(8) . . ?
F1 C54 S1 107.8(8) . . ?
O9 S2 O10 119.7(10) . . ?
O9 S2 O8 112.9(9) . . ?
O10 S2 O8 109.4(9) . . ?
O9 S2 C55 103.5(6) . . ?
O10 S2 C55 106.7(7) . . ?
O8 S2 C55 103.0(7) . . ?
F6 C55 F5 105.2(11) . . ?
F6 C55 F4 102.2(10) . . ?
F5 C55 F4 107.6(10) . . ?
F6 C55 S2 116.3(9) . . ?
F5 C55 S2 114.6(8) . . ?
F4 C55 S2 109.9(9) . . ?
O9B S2B O10B 115.2(9) . . ?
O9B S2B O8B 113.9(8) . . ?
O10B S2B O8B 111.3(8) . . ?
O9B S2B C55B 103.4(6) . . ?
O10B S2B C55B 106.6(7) . . ?
O8B S2B C55B 105.3(7) . . ?
F5B C55B F6B 105.0(10) . . ?
F5B C55B F4B 108.2(11) . . ?
F6B C55B F4B 101.4(10) . . ?
F5B C55B S2B 116.6(9) . . ?
F6B C55B S2B 115.1(9) . . ?
F4B C55B S2B 109.2(8) . . ?
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
Cu1 O1 1.935(4) . ?
Cu1 N1 2.031(5) . ?
Cu1 N4 2.128(5) . ?
Cu1 N3 2.148(5) . ?
Cu1 N2 2.380(5) . ?
Cu2 O3 1.923(4) . ?
Cu2 N5 2.035(6) . ?
Cu2 N7 2.128(6) . ?
Cu2 N8 2.147(5) . ?
Cu2 N6 2.402(6) . ?
C1 N1 1.488(9) . ?
C1 C2 1.490(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.502(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.474(8) . ?
C3 C4 1.493(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.366(8) . ?
C4 C13 1.417(9) . ?
C5 C6 1.407(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.400(8) . ?
C6 C11 1.416(8) . ?
C7 C8 1.348(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.419(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.362(9) . ?
C9 C14 1.515(9) . ?
C10 C11 1.426(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.412(8) . ?
C12 C13 1.357(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N6 1.469(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N6 1.469(9) . ?
C15 C16 1.507(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N5 1.506(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N1 1.469(8) . ?
C17 C18 1.497(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N3 1.475(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N3 1.480(8) . ?
C19 C20 1.489(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.374(9) . ?
C20 C29 1.403(9) . ?
C21 C22 1.427(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(9) . ?
C22 C27 1.419(8) . ?
C23 C24 1.364(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.410(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.360(10) . ?
C25 C30 1.513(10) . ?
C26 C27 1.417(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.405(9) . ?
C28 C29 1.343(10) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 N7 1.482(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N7 1.474(9) . ?
C31 C32 1.519(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N5 1.468(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N1 1.489(9) . ?
C33 C34 1.501(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N4 1.473(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 N4 1.477(8) . ?
C35 C36 1.504(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.367(8) . ?
C36 C45 1.421(8) . ?
C37 C38 1.405(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.414(8) . ?
C38 C43 1.422(8) . ?
C39 C40 1.356(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.416(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.361(8) . ?
C41 C46 1.516(9) . ?
C42 C43 1.402(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.414(8) . ?
C44 C45 1.354(8) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 N8 1.486(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 N8 1.484(8) . ?
C47 C48 1.510(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 N5 1.474(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 O2 1.247(7) . ?
C49 O1 1.283(6) . ?
C49 C50 1.471(8) . ?
C50 C51 1.518(8) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.506(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.504(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 O4 1.236(7) . ?
C53 O3 1.276(7) . ?
N2 H2 0.9800 . ?
N3 H3 0.9800 . ?
N4 H4 0.9800 . ?
N6 H6 0.9800 . ?
N7 H7A 0.9800 . ?
N8 H8A 0.9800 . ?
S1 O6 1.345(7) . ?
S1 O7 1.374(9) . ?
S1 O5 1.417(8) . ?
S1 C54 1.675(11) . ?
C54 F2 1.269(10) . ?
C54 F3 1.299(11) . ?
C54 F1 1.387(13) . ?
S2 O9 1.340(9) . ?
S2 O10 1.349(10) . ?
S2 O8 1.436(10) . ?
S2 C55 1.695(12) . ?
C55 F6 1.282(12) . ?
C55 F5 1.284(11) . ?
C55 F4 1.371(13) . ?
S2B O9B 1.367(9) . ?
S2B O10B 1.370(10) . ?
S2B O8B 1.412(9) . ?
S2B C55B 1.675(12) . ?
C55B F5B 1.276(11) . ?
C55B F6B 1.303(12) . ?
C55B F4B 1.376(13) . ?
