#------------------------------------------------------------------------------
#$Date: 2020-11-04 03:16:10 +0200 (Wed, 04 Nov 2020) $
#$Revision: 258697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/81/4518126.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_4518126
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 H64 Cu2 N8 O5, 2 (C F3 O3 S), 5 (H2 O)'
_chemical_formula_sum            'C55 H74 Cu2 F6 N8 O16 S2'
_chemical_formula_weight         1408.42
_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                 97.1637(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4812(13)
_cell_length_b                   20.0663(14)
_cell_length_c                   16.5030(12)
_cell_measurement_reflns_used    5748
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     6072.4(7)
_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  0.0768
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57977
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.063
_diffrn_reflns_theta_max         25.063
_diffrn_reflns_theta_min         1.504
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Krause et al. 2015)'
_exptl_crystal_colour            GREENISH-AZURE
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       TABULAR
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         10737
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0742
_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)+(0.0995P)²+9.6198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6570
_reflns_number_total             10737
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c03337_si_003.cif
_cod_data_source_block           Cu2L1-ALPHA-KETO
_cod_depositor_comments
'Adding full bibliography for 4518126--4518128.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518126
_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, 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 0.15946(4) 0.14157(4) 0.72337(4) 0.0534(2) Uani 1 1 d . . . . .
Cu2 Cu -0.32679(4) 0.12684(4) 0.71898(4) 0.0563(2) Uani 1 1 d . . . . .
C1 C 0.2871(4) 0.0833(4) 0.6641(4) 0.0708(19) Uani 1 1 d . . . . .
H1A H 0.285823 0.040908 0.692112 0.085 Uiso 1 1 calc R U . . .
H1B H 0.335899 0.089568 0.649481 0.085 Uiso 1 1 calc R U . . .
C2 C 0.2327(3) 0.0824(4) 0.5875(4) 0.0700(19) Uani 1 1 d . . . . .
H2A H 0.235486 0.124094 0.558215 0.084 Uiso 1 1 calc R U . . .
H2B H 0.244583 0.046500 0.552070 0.084 Uiso 1 1 calc R U . . .
C3 C 0.1400(4) 0.0030(3) 0.6146(4) 0.0672(18) Uani 1 1 d . . . . .
H3A H 0.166137 -0.014762 0.664561 0.081 Uiso 1 1 calc R U . . .
H3B H 0.157001 -0.020579 0.569225 0.081 Uiso 1 1 calc R U . . .
C4 C 0.0598(4) -0.0107(3) 0.6142(3) 0.0572(16) Uani 1 1 d . . . . .
C5 C 0.0085(3) 0.0378(3) 0.6132(3) 0.0539(15) Uani 1 1 d . . . . .
H5 H 0.023262 0.082148 0.613653 0.065 Uiso 1 1 calc R U . . .
C6 C -0.0661(4) 0.0236(3) 0.6116(3) 0.0533(15) Uani 1 1 d . . . . .
C7 C -0.1184(3) 0.0742(3) 0.6109(4) 0.0550(15) Uani 1 1 d . . . . .
H7 H -0.103890 0.118532 0.609791 0.066 Uiso 1 1 calc R U . . .
C8 C -0.1902(4) 0.0596(3) 0.6117(4) 0.0570(16) Uani 1 1 d . . . . .
H8 H -0.223827 0.094114 0.610081 0.068 Uiso 1 1 calc R U . . .
C9 C -0.2147(3) -0.0069(3) 0.6150(3) 0.0523(15) Uani 1 1 d . . . . .
C10 C -0.1644(4) -0.0568(3) 0.6125(3) 0.0580(16) Uani 1 1 d . . . . .
H10 H -0.180308 -0.100744 0.611989 0.070 Uiso 1 1 calc R U . . .
C11 C -0.0896(4) -0.0442(3) 0.6109(3) 0.0523(15) Uani 1 1 d . . . . .
C12 C -0.0354(4) -0.0944(3) 0.6109(4) 0.0621(17) Uani 1 1 d . . . . .
H12 H -0.049093 -0.138974 0.609597 0.075 Uiso 1 1 calc R U . . .
C13 C 0.0356(4) -0.0784(3) 0.6129(3) 0.0638(18) Uani 1 1 d . . . . .
H13 H 0.069817 -0.112449 0.613298 0.077 Uiso 1 1 calc R U . . .
C14 C -0.2932(4) -0.0226(3) 0.6230(4) 0.0639(17) Uani 1 1 d . . . . .
H14A H -0.312818 -0.049809 0.576799 0.077 Uiso 1 1 calc R U . . .
H14B H -0.294893 -0.048898 0.672009 0.077 Uiso 1 1 calc R U . . .
C15 C -0.4153(4) 0.0132(4) 0.6343(4) 0.0716(19) Uani 1 1 d . . . . .
H15A H -0.415506 -0.013000 0.683713 0.086 Uiso 1 1 calc R U . . .
H15B H -0.433035 -0.014703 0.588070 0.086 Uiso 1 1 calc R U . . .
C16 C -0.4644(4) 0.0726(4) 0.6373(5) 0.076(2) Uani 1 1 d . . . . .
H16A H -0.466571 0.097039 0.586279 0.091 Uiso 1 1 calc R U . . .
H16B H -0.513342 0.057706 0.643450 0.091 Uiso 1 1 calc R U . . .
C17 C 0.3026(4) 0.1257(4) 0.8051(4) 0.076(2) Uani 1 1 d . . . . .
H17A H 0.299069 0.165608 0.837531 0.091 Uiso 1 1 calc R U . . .
H17B H 0.353830 0.114597 0.806203 0.091 Uiso 1 1 calc R U . . .
C18 C 0.2630(4) 0.0687(4) 0.8411(4) 0.079(2) Uani 1 1 d . . . . .
H18A H 0.272332 0.027400 0.813640 0.095 Uiso 1 1 calc R U . . .
H18B H 0.280804 0.063762 0.898631 0.095 Uiso 1 1 calc R U . . .
C19 C 0.1442(4) 0.0219(3) 0.8543(4) 0.0719(19) Uani 1 1 d . . . . .
H19A H 0.173654 -0.000085 0.899255 0.086 Uiso 1 1 calc R U . . .
H19B H 0.139008 -0.008633 0.808383 0.086 Uiso 1 1 calc R U . . .
C20 C 0.0701(4) 0.0351(3) 0.8788(4) 0.0580(16) Uani 1 1 d . . . . .
C21 C 0.0104(4) 0.0068(3) 0.8378(4) 0.0606(17) Uani 1 1 d . . . . .
H21 H 0.015647 -0.020977 0.793793 0.073 Uiso 1 1 calc R U . . .
C22 C -0.0603(4) 0.0182(3) 0.8598(3) 0.0575(16) Uani 1 1 d . . . . .
C23 C -0.1240(4) -0.0096(3) 0.8157(4) 0.0644(18) Uani 1 1 d . . . . .
H23 H -0.119301 -0.040622 0.774869 0.077 Uiso 1 1 calc R U . . .
C24 C -0.1907(4) 0.0080(4) 0.8317(4) 0.074(2) Uani 1 1 d . . . . .
H24 H -0.231478 -0.011457 0.802232 0.089 Uiso 1 1 calc R U . . .
C25 C -0.2001(4) 0.0560(3) 0.8933(4) 0.0626(17) Uani 1 1 d . . . . .
C26 C -0.1403(4) 0.0797(3) 0.9395(3) 0.0612(17) Uani 1 1 d . . . . .
H26 H -0.146380 0.108802 0.981998 0.073 Uiso 1 1 calc R U . . .
C27 C -0.0682(4) 0.0619(3) 0.9257(3) 0.0521(15) Uani 1 1 d . . . . .
C28 C -0.0052(4) 0.0889(3) 0.9695(3) 0.0598(17) Uani 1 1 d . . . . .
H28 H -0.009418 0.116062 1.014335 0.072 Uiso 1 1 calc R U . . .
C29 C 0.0619(4) 0.0759(3) 0.9478(4) 0.0637(17) Uani 1 1 d . . . . .
H29 H 0.102949 0.093952 0.978290 0.076 Uiso 1 1 calc R U . . .
C30 C -0.2751(4) 0.0811(4) 0.9060(4) 0.077(2) Uani 1 1 d . . . . .
H30A H -0.292292 0.055272 0.949388 0.092 Uiso 1 1 calc R U . . .
H30B H -0.270517 0.127004 0.924432 0.092 Uiso 1 1 calc R U . . .
C31 C -0.4004(4) 0.1056(4) 0.8546(4) 0.077(2) Uani 1 1 d . . . . .
H31A H -0.395838 0.153213 0.863911 0.093 Uiso 1 1 calc R U . . .
H31B H -0.412772 0.084786 0.904135 0.093 Uiso 1 1 calc R U . . .
C32 C -0.4596(4) 0.0917(4) 0.7843(4) 0.079(2) Uani 1 1 d . . . . .
H32A H -0.467964 0.044038 0.779444 0.095 Uiso 1 1 calc R U . . .
H32B H -0.504741 0.112705 0.794825 0.095 Uiso 1 1 calc R U . . .
C33 C 0.2953(3) 0.2035(4) 0.6916(4) 0.072(2) Uani 1 1 d . . . . .
H33A H 0.299706 0.201543 0.633687 0.087 Uiso 1 1 calc R U . . .
H33B H 0.343072 0.213407 0.720551 0.087 Uiso 1 1 calc R U . . .
C34 C 0.2431(3) 0.2572(4) 0.7072(4) 0.0690(18) Uani 1 1 d . . . . .
H34A H 0.257391 0.298832 0.683955 0.083 Uiso 1 1 calc R U . . .
H34B H 0.243498 0.263393 0.765590 0.083 Uiso 1 1 calc R U . . .
C35 C 0.1184(3) 0.2946(3) 0.6739(4) 0.0623(17) Uani 1 1 d . . . . .
H35A H 0.136726 0.332193 0.645610 0.075 Uiso 1 1 calc R U . . .
H35B H 0.119050 0.307153 0.730747 0.075 Uiso 1 1 calc R U . . .
C36 C 0.0410(3) 0.2822(3) 0.6386(3) 0.0483(14) Uani 1 1 d . . . . .
C37 C -0.0143(3) 0.3159(3) 0.6684(3) 0.0528(15) Uani 1 1 d . . . . .
H37 H -0.002644 0.347758 0.708812 0.063 Uiso 1 1 calc R U . . .
C38 C -0.0891(3) 0.3039(3) 0.6399(3) 0.0498(14) Uani 1 1 d . . . . .
C39 C -0.1473(4) 0.3341(3) 0.6741(4) 0.0573(16) Uani 1 1 d . . . . .
H39 H -0.137385 0.368089 0.712154 0.069 Uiso 1 1 calc R U . . .
C40 C -0.2175(4) 0.3145(3) 0.6524(4) 0.0603(16) Uani 1 1 d . . . . .
H40 H -0.254783 0.335736 0.675429 0.072 Uiso 1 1 calc R U . . .
C41 C -0.2350(4) 0.2616(3) 0.5946(4) 0.0574(16) Uani 1 1 d . . . . .
C42 C -0.1787(3) 0.2353(3) 0.5577(3) 0.0538(15) Uani 1 1 d . . . . .
H42 H -0.189411 0.203073 0.517530 0.065 Uiso 1 1 calc R U . . .
C43 C -0.1060(3) 0.2547(3) 0.5779(3) 0.0470(14) Uani 1 1 d . . . . .
C44 C -0.0476(3) 0.2248(3) 0.5443(3) 0.0516(15) Uani 1 1 d . . . . .
H44 H -0.057619 0.195590 0.500580 0.062 Uiso 1 1 calc R U . . .
C45 C 0.0224(3) 0.2372(3) 0.5736(3) 0.0525(15) Uani 1 1 d . . . . .
H45 H 0.059382 0.215580 0.550439 0.063 Uiso 1 1 calc R U . . .
C46 C -0.3125(4) 0.2386(4) 0.5742(4) 0.0662(18) Uani 1 1 d . . . . .
H46A H -0.340940 0.274979 0.547822 0.079 Uiso 1 1 calc R U . . .
H46B H -0.313481 0.202390 0.535172 0.079 Uiso 1 1 calc R U . . .
C47 C -0.4286(4) 0.2187(4) 0.6235(5) 0.0727(19) Uani 1 1 d . . . . .
H47A H -0.442405 0.195181 0.572497 0.087 Uiso 1 1 calc R U . . .
H47B H -0.444182 0.264675 0.616306 0.087 Uiso 1 1 calc R U . . .
C48 C -0.4648(4) 0.1867(4) 0.6911(5) 0.076(2) Uani 1 1 d . . . . .
H48A H -0.454790 0.212963 0.740597 0.091 Uiso 1 1 calc R U . . .
H48B H -0.517240 0.185738 0.675789 0.091 Uiso 1 1 calc R U . . .
C49 C 0.0616(3) 0.1946(3) 0.8067(3) 0.0503(14) Uani 1 1 d . . . . .
C50 C -0.0093(3) 0.2182(3) 0.8338(3) 0.0477(14) Uani 1 1 d . . . A 1
H50A H -0.007108 0.208486 0.891611 0.057 Uiso 0.5 1 d R U P A 2
H50B H -0.010608 0.266273 0.828216 0.057 Uiso 0.5 1 d R U P A 2
C51 C -0.0808(3) 0.1915(3) 0.7927(3) 0.0433(13) Uani 1 1 d . . . . .
H51A H -0.084121 0.199173 0.734299 0.052 Uiso 1 1 calc R U . A 1
H51B H -0.083170 0.143862 0.801731 0.052 Uiso 1 1 calc R U . A 1
C52 C -0.1438(3) 0.2251(3) 0.8258(4) 0.0557(15) Uani 1 1 d . . . B 1
H52A H -0.141369 0.272342 0.813914 0.067 Uiso 0.5 1 d R U P B 1
H52B H -0.136728 0.220403 0.884736 0.067 Uiso 0.5 1 d R U P B 1
C53 C -0.2210(3) 0.2012(3) 0.7952(4) 0.0538(15) Uani 1 1 d . . . . .
N1 N 0.2696(3) 0.1381(3) 0.7193(3) 0.0631(14) Uani 1 1 d . . . . .
N2 N 0.1581(3) 0.0731(3) 0.6085(3) 0.0585(13) Uani 1 1 d . . . . .
H2 H 0.124132 0.092598 0.564561 0.070 Uiso 1 1 calc R U . . .
N3 N 0.1838(3) 0.0822(3) 0.8313(3) 0.0578(13) Uani 1 1 d . . . . .
H3 H 0.178215 0.113579 0.875557 0.069 Uiso 1 1 calc R U . . .
N4 N 0.1683(3) 0.2378(3) 0.6693(3) 0.0541(12) Uani 1 1 d . . . . .
H4 H 0.171514 0.230239 0.611199 0.065 Uiso 1 1 calc R U . . .
N5 N -0.4375(3) 0.1179(3) 0.7067(3) 0.0646(14) Uani 1 1 d . . . . .
N6 N -0.3402(3) 0.0358(3) 0.6268(3) 0.0609(13) Uani 1 1 d . . . . .
H6 H -0.343133 0.055980 0.572400 0.073 Uiso 1 1 calc R U . . .
N7 N -0.3314(3) 0.0783(3) 0.8334(3) 0.0662(15) Uani 1 1 d . . . . .
H7A H -0.340107 0.030984 0.821140 0.079 Uiso 1 1 calc R U . . .
N8 N -0.3482(3) 0.2156(3) 0.6459(3) 0.0586(13) Uani 1 1 d . . . . .
H8A H -0.338269 0.251813 0.685534 0.070 Uiso 1 1 calc R U . . .
O1 O 0.0597(2) 0.15577(19) 0.7452(2) 0.0490(9) Uani 1 1 d . . . . .
O2 O 0.1196(2) 0.2146(2) 0.8464(2) 0.0654(12) Uani 1 1 d . . . . .
O3 O -0.2257(2) 0.1523(2) 0.7453(2) 0.0528(10) Uani 1 1 d . . . . .
O4 O -0.2728(2) 0.2298(2) 0.8201(3) 0.0735(13) Uani 1 1 d . . . . .
O5A O -0.0003(5) 0.2577(5) 0.8827(6) 0.080(3) Uani 0.5 1 d . . P A 1
O5B O -0.1406(4) 0.2760(4) 0.8666(4) 0.0458(18) Uani 0.5 1 d . . P C 2
S1 S 0.38216(12) 0.29059(14) 0.96994(13) 0.0941(7) Uani 1 1 d D U . . .
O6 O 0.4021(5) 0.2364(5) 1.0168(6) 0.230(5) Uani 1 1 d D U . . .
O7 O 0.3126(3) 0.2920(4) 0.9271(4) 0.130(2) Uani 1 1 d D U . . .
O8 O 0.3998(5) 0.3482(5) 1.0161(5) 0.195(4) Uani 1 1 d D U . . .
C54 C 0.4393(4) 0.2927(5) 0.8947(5) 0.118(3) Uani 1 1 d D U . . .
F1 F 0.4224(6) 0.3410(6) 0.8439(6) 0.283(6) Uani 1 1 d D U . . .
F2 F 0.5069(3) 0.2958(6) 0.9186(4) 0.251(5) Uani 1 1 d D U . . .
F3 F 0.4361(4) 0.2414(5) 0.8474(5) 0.215(4) Uani 1 1 d D U . . .
O1W O 0.1832(3) 0.2620(4) 0.9891(3) 0.112(2) Uani 1 1 d . . . . .
O2W O -0.3615(4) 0.0762(4) 0.4516(4) 0.151(3) Uani 1 1 d . . . . .
O3W O -0.2631(4) 0.3680(3) 0.8594(5) 0.138(3) Uani 1 1 d . . . . .
O4W O -0.3524(4) -0.0725(4) 0.8319(6) 0.153(3) Uani 1 1 d . . . . .
O5W O 0.2819(8) 0.1407(5) 1.0285(6) 0.235(6) Uani 1 1 d . . . . .
S2 S -0.42600(16) 0.41338(12) 0.71194(14) 0.1056(8) Uani 1 1 d D U . . .
O9 O -0.4058(6) 0.4678(4) 0.7563(5) 0.226(5) Uani 1 1 d D U . . .
O10 O -0.3895(4) 0.3538(3) 0.7205(4) 0.138(3) Uani 1 1 d D U . . .
O11 O -0.5025(4) 0.4035(6) 0.7179(6) 0.224(5) Uani 1 1 d D U . . .
C55 C -0.4276(5) 0.4361(4) 0.6108(5) 0.115(3) Uani 1 1 d D U . . .
F4 F -0.4556(7) 0.4930(4) 0.5938(4) 0.263(6) Uani 1 1 d D U . . .
F5 F -0.3651(4) 0.4356(5) 0.5839(4) 0.215(4) Uani 1 1 d D U . . .
F6 F -0.4620(5) 0.3962(4) 0.5578(4) 0.181(3) Uani 1 1 d D 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'
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 169.09(19) . . ?
O1 Cu1 N4 93.94(17) . . ?
N1 Cu1 N4 83.6(2) . . ?
O1 Cu1 N3 91.90(17) . . ?
N1 Cu1 N3 84.4(2) . . ?
N4 Cu1 N3 145.92(19) . . ?
O1 Cu1 N2 108.78(17) . . ?
N1 Cu1 N2 82.13(19) . . ?
N4 Cu1 N2 100.71(18) . . ?
N3 Cu1 N2 109.06(19) . . ?
O3 Cu2 N5 167.27(19) . . ?
O3 Cu2 N7 93.75(18) . . ?
N5 Cu2 N7 84.1(2) . . ?
O3 Cu2 N8 90.71(18) . . ?
N5 Cu2 N8 84.6(2) . . ?
N7 Cu2 N8 147.7(2) . . ?
O3 Cu2 N6 111.61(17) . . ?
N5 Cu2 N6 81.1(2) . . ?
N7 Cu2 N6 101.7(2) . . ?
N8 Cu2 N6 106.26(19) . . ?
N1 C1 C2 110.3(5) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 110.3(5) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 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 117.7(6) . . ?
C5 C4 C3 123.7(6) . . ?
C13 C4 C3 118.6(6) . . ?
C4 C5 C6 122.5(6) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C7 C6 C5 121.9(6) . . ?
C7 C6 C11 118.8(6) . . ?
C5 C6 C11 119.4(6) . . ?
C8 C7 C6 121.1(6) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 121.6(6) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 117.7(6) . . ?
C10 C9 C14 121.0(6) . . ?
C8 C9 C14 121.2(6) . . ?
C9 C10 C11 122.8(6) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C10 C11 C12 124.6(6) . . ?
C10 C11 C6 117.9(6) . . ?
C12 C11 C6 117.4(6) . . ?
C13 C12 C11 121.2(6) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C4 121.9(6) . . ?
C12 C13 H13 119.1 . . ?
C4 C13 H13 119.1 . . ?
N6 C14 C9 114.8(5) . . ?
N6 C14 H14A 108.6 . . ?
C9 C14 H14A 108.6 . . ?
N6 C14 H14B 108.6 . . ?
C9 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
N6 C15 C16 109.6(6) . . ?
N6 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
N6 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N5 C16 C15 111.2(6) . . ?
N5 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
N5 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N1 C17 C18 109.7(6) . . ?
N1 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
N1 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N3 C18 C17 109.8(6) . . ?
N3 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
N3 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N3 C19 C20 114.9(5) . . ?
N3 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
N3 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
C21 C20 C29 118.8(6) . . ?
C21 C20 C19 120.5(6) . . ?
C29 C20 C19 120.6(6) . . ?
C20 C21 C22 121.8(6) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C27 118.9(6) . . ?
C21 C22 C23 122.5(6) . . ?
C27 C22 C23 118.5(6) . . ?
C24 C23 C22 121.4(6) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 121.0(7) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 118.4(7) . . ?
C26 C25 C30 120.3(6) . . ?
C24 C25 C30 121.2(6) . . ?
C25 C26 C27 122.6(6) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C28 C27 C22 118.5(6) . . ?
C28 C27 C26 123.7(6) . . ?
C22 C27 C26 117.7(6) . . ?
C29 C28 C27 121.1(6) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C20 120.8(6) . . ?
C28 C29 H29 119.6 . . ?
C20 C29 H29 119.6 . . ?
N7 C30 C25 115.9(5) . . ?
N7 C30 H30A 108.3 . . ?
C25 C30 H30A 108.3 . . ?
N7 C30 H30B 108.3 . . ?
C25 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
N7 C31 C32 108.2(6) . . ?
N7 C31 H31A 110.0 . . ?
C32 C31 H31A 110.1 . . ?
N7 C31 H31B 110.0 . . ?
C32 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
N5 C32 C31 110.1(5) . . ?
N5 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
N5 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.2 . . ?
N1 C33 C34 110.3(5) . . ?
N1 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
N1 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 N4 108.9(6) . . ?
C33 C34 H34A 109.9 . . ?
N4 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
N4 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
N4 C35 C36 115.1(5) . . ?
N4 C35 H35A 108.5 . . ?
C36 C35 H35A 108.5 . . ?
N4 C35 H35B 108.5 . . ?
C36 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C37 C36 C45 117.9(6) . . ?
C37 C36 C35 119.9(5) . . ?
C45 C36 C35 122.2(5) . . ?
C36 C37 C38 122.4(6) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C39 C38 C37 123.5(6) . . ?
C39 C38 C43 118.2(6) . . ?
C37 C38 C43 118.1(5) . . ?
C40 C39 C38 121.4(6) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 121.1(6) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 117.2(6) . . ?
C42 C41 C46 122.4(6) . . ?
C40 C41 C46 120.3(6) . . ?
C41 C42 C43 123.1(6) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C42 C43 C44 123.3(6) . . ?
C42 C43 C38 118.8(5) . . ?
C44 C43 C38 117.7(5) . . ?
C45 C44 C43 122.0(6) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C44 C45 C36 121.5(6) . . ?
C44 C45 H45 119.2 . . ?
C36 C45 H45 119.2 . . ?
N8 C46 C41 114.8(5) . . ?
N8 C46 H46A 108.6 . . ?
C41 C46 H46A 108.6 . . ?
N8 C46 H46B 108.6 . . ?
C41 C46 H46B 108.6 . . ?
H46A C46 H46B 107.5 . . ?
N8 C47 C48 108.6(6) . . ?
N8 C47 H47A 110.0 . . ?
C48 C47 H47A 110.0 . . ?
N8 C47 H47B 110.0 . . ?
C48 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
N5 C48 C47 110.5(5) . . ?
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 123.3(6) . . ?
O2 C49 C50 117.6(5) . . ?
O1 C49 C50 119.1(5) . . ?
O5A C50 C51 127.8(8) . . ?
O5A C50 C49 112.1(7) . . ?
C51 C50 C49 120.0(5) . . ?
C52 C51 C50 110.7(5) . . ?
C52 C51 H51A 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C51 C52 C53 118.1(5) . . ?
C51 C52 H52A 107.8 . . ?
C53 C52 H52A 107.8 . . ?
C51 C52 H52B 107.8 . . ?
C53 C52 H52B 107.7 . . ?
H52A C52 H52B 107.1 . . ?
O4 C53 O3 125.5(6) . . ?
O4 C53 C52 118.4(6) . . ?
O3 C53 C52 116.1(5) . . ?
C33 N1 C1 111.2(5) . . ?
C33 N1 C17 109.3(5) . . ?
C1 N1 C17 111.3(5) . . ?
C33 N1 Cu1 109.7(4) . . ?
C1 N1 Cu1 109.8(4) . . ?
C17 N1 Cu1 105.3(4) . . ?
C3 N2 C2 111.6(5) . . ?
C3 N2 Cu1 119.5(4) . . ?
C2 N2 Cu1 101.6(4) . . ?
C3 N2 H2 107.8 . . ?
C2 N2 H2 107.8 . . ?
Cu1 N2 H2 107.8 . . ?
C18 N3 C19 109.6(5) . . ?
C18 N3 Cu1 107.2(4) . . ?
C19 N3 Cu1 127.2(4) . . ?
C18 N3 H3 103.4 . . ?
C19 N3 H3 103.4 . . ?
Cu1 N3 H3 103.4 . . ?
C35 N4 C34 109.3(5) . . ?
C35 N4 Cu1 126.5(4) . . ?
C34 N4 Cu1 100.0(4) . . ?
C35 N4 H4 106.5 . . ?
C34 N4 H4 106.5 . . ?
Cu1 N4 H4 106.5 . . ?
C48 N5 C32 110.7(5) . . ?
C48 N5 C16 111.0(6) . . ?
C32 N5 C16 110.1(6) . . ?
C48 N5 Cu2 104.6(4) . . ?
C32 N5 Cu2 109.0(4) . . ?
C16 N5 Cu2 111.3(4) . . ?
C14 N6 C15 109.1(5) . . ?
C14 N6 Cu2 129.0(4) . . ?
C15 N6 Cu2 101.8(4) . . ?
C14 N6 H6 104.9 . . ?
C15 N6 H6 104.9 . . ?
Cu2 N6 H6 104.9 . . ?
C31 N7 C30 109.5(5) . . ?
C31 N7 Cu2 99.9(4) . . ?
C30 N7 Cu2 126.5(4) . . ?
C31 N7 H7A 106.5 . . ?
C30 N7 H7A 106.5 . . ?
Cu2 N7 H7A 106.5 . . ?
C47 N8 C46 108.4(5) . . ?
C47 N8 Cu2 106.3(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 107.7(4) . . ?
C53 O3 Cu2 109.5(4) . . ?
O6 S1 O7 118.3(5) . . ?
O6 S1 O8 108.8(6) . . ?
O7 S1 O8 113.5(5) . . ?
O6 S1 C54 106.4(5) . . ?
O7 S1 C54 104.1(4) . . ?
O8 S1 C54 104.4(5) . . ?
F2 C54 F3 101.3(8) . . ?
F2 C54 F1 108.4(9) . . ?
F3 C54 F1 102.4(8) . . ?
F2 C54 S1 116.5(6) . . ?
F3 C54 S1 115.5(6) . . ?
F1 C54 S1 111.4(7) . . ?
O9 S2 O10 123.6(5) . . ?
O9 S2 O11 106.5(6) . . ?
O10 S2 O11 110.3(5) . . ?
O9 S2 C55 106.4(5) . . ?
O10 S2 C55 106.2(4) . . ?
O11 S2 C55 101.7(4) . . ?
F4 C55 F5 106.8(8) . . ?
F4 C55 F6 104.7(8) . . ?
F5 C55 F6 98.5(7) . . ?
F4 C55 S2 114.1(6) . . ?
F5 C55 S2 115.0(7) . . ?
F6 C55 S2 116.0(6) . . ?
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 1.944(4) . ?
Cu1 N1 2.047(5) . ?
Cu1 N4 2.142(5) . ?
Cu1 N3 2.143(5) . ?
Cu1 N2 2.339(5) . ?
Cu2 O3 1.933(4) . ?
Cu2 N5 2.038(5) . ?
Cu2 N7 2.135(5) . ?
Cu2 N8 2.159(5) . ?
Cu2 N6 2.371(5) . ?
C1 N1 1.489(8) . ?
C1 C2 1.514(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.476(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.452(8) . ?
C3 C4 1.508(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.358(8) . ?
C4 C13 1.431(9) . ?
C5 C6 1.404(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.402(8) . ?
C6 C11 1.429(8) . ?
C7 C8 1.359(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.413(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(8) . ?
C9 C14 1.505(8) . ?
C10 C11 1.409(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.420(8) . ?
C12 C13 1.346(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N6 1.464(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N6 1.481(8) . ?
C15 C16 1.503(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N5 1.497(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N1 1.493(8) . ?
C17 C18 1.519(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N3 1.477(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N3 1.487(8) . ?
C19 C20 1.499(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.347(9) . ?
C20 C29 1.426(9) . ?
C21 C22 1.417(9) . ?
C21 H21 0.9300 . ?
C22 C27 1.419(8) . ?
C22 C23 1.418(9) . ?
C23 C24 1.340(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.428(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.348(9) . ?
C25 C30 1.512(10) . ?
C26 C27 1.426(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.400(9) . ?
C28 C29 1.358(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 N7 1.487(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N7 1.471(8) . ?
C31 C32 1.518(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N5 1.487(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N1 1.487(9) . ?
C33 C34 1.490(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N4 1.496(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 N4 1.475(8) . ?
C35 C36 1.496(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.367(8) . ?
C36 C45 1.411(8) . ?
C37 C38 1.423(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.412(8) . ?
C38 C43 1.428(8) . ?
C39 C40 1.360(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.437(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.375(8) . ?
C41 C46 1.502(9) . ?
C42 C43 1.397(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.409(8) . ?
C44 C45 1.346(8) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 N8 1.499(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 N8 1.488(8) . ?
C47 C48 1.514(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 N5 1.483(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 O2 1.250(7) . ?
C49 O1 1.277(7) . ?
C49 C50 1.510(8) . ?
C50 O5A 1.129(10) . ?
C50 C51 1.507(7) . ?
C51 C52 1.506(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.529(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 O4 1.231(7) . ?
C53 O3 1.278(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 1.358(7) . ?
S1 O7 1.388(5) . ?
S1 O8 1.400(7) . ?
S1 C54 1.727(8) . ?
C54 F2 1.264(8) . ?
C54 F3 1.289(9) . ?
C54 F1 1.294(9) . ?
S2 O9 1.341(7) . ?
S2 O10 1.371(5) . ?
S2 O11 1.443(7) . ?
S2 C55 1.727(8) . ?
C55 F4 1.270(9) . ?
C55 F5 1.289(9) . ?
C55 F6 1.293(9) . ?
