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#$Date: 2022-10-28 01:57:16 +0300 (Fri, 28 Oct 2022) $
#$Revision: 278841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711591.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_7711591
loop_
_publ_author_name
'Pantalon Juraj, Natalija'
'Tandarić, Tana'
'Tadić, Vanja'
'Perić, Berislav'
'Moreth, Dominik'
'Schatzschneider, Ulrich'
'Brozovic, Anamaria'
'Vianello, Robert'
'Kirin, Srećko I.'
_publ_section_title
;
 Tuning the coordination properties of chiral pseudopeptide
 bis(2-picolyl)amine and iminodiacetamide ligands in Zn(ii) and Cu(ii)
 complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02895F
_journal_year                    2022
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C56 H64 Cu N8 O6, 2(C F3 O3 S), 2(O H2)'
_chemical_formula_sum            'C58 H68 Cu F6 N8 O14 S2'
_chemical_formula_weight         1342.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           3
_space_group_name_Hall           'P 2y'
_space_group_name_H-M_alt        'P 1 2 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
;
2022-06-09 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.758(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.2084(4)
_cell_length_b                   10.2197(3)
_cell_length_c                   19.4085(6)
_cell_measurement_reflns_used    12094
_cell_measurement_temperature    150.00(14)
_cell_measurement_theta_max      75.4780
_cell_measurement_theta_min      3.7600
_cell_volume                     3684.28(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00(14)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41089
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.654
_diffrn_reflns_theta_min         3.750
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.2069(1)
_exptl_crystal_description       prism
_exptl_crystal_F_000             1390.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details
;
 Flack x determined using 3949 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.041(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         14307
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0974
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2806
_refine_ls_wR_factor_ref         0.2961
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.874
_reflns_Friedel_fraction_max     0.850
_reflns_number_gt                12262
_reflns_number_total             14307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02895f3.cif
_cod_data_source_block           i3ACu
_cod_original_sg_symbol_H-M      'P 2'
_cod_database_code               7711591
_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, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C11 C 0.0334(4) 0.2488(9) 0.3196(5) 0.0549(17) Uani 1 1 d . . . . .
H11 H 0.055326 0.303129 0.292946 0.066 Uiso 1 1 calc R U . . .
C21 C -0.0411(5) 0.2526(11) 0.3096(6) 0.066(2) Uani 1 1 d . . . . .
H21 H -0.068814 0.311602 0.277588 0.079 Uiso 1 1 calc R U . . .
C31 C -0.0730(5) 0.1687(13) 0.3474(6) 0.073(3) Uani 1 1 d . . . . .
H31 H -0.122737 0.170689 0.340468 0.087 Uiso 1 1 calc R U . . .
C41 C -0.0321(6) 0.0806(16) 0.3960(8) 0.088(4) Uani 1 1 d . . . . .
H41 H -0.053997 0.022719 0.421017 0.106 Uiso 1 1 calc R U . . .
C51 C 0.0415(5) 0.0813(12) 0.4062(5) 0.068(2) Uani 1 1 d . . . . .
H51 H 0.069390 0.024017 0.439178 0.081 Uiso 1 1 calc R U . . .
C61 C 0.0746(4) 0.1638(9) 0.3693(4) 0.0517(16) Uani 1 1 d . . . . .
N11 N 0.1526(3) 0.1618(8) 0.3865(4) 0.0528(15) Uani 1 1 d . . . . .
H11A H 0.173650 0.125110 0.426199 0.063 Uiso 1 1 calc R U . . .
C71 C 0.1945(3) 0.2077(8) 0.3502(4) 0.0481(15) Uani 1 1 d . . . . .
O11 O 0.1733(3) 0.2574(6) 0.2884(3) 0.0496(12) Uani 1 1 d . . . . .
C81 C 0.2751(3) 0.1973(9) 0.3829(4) 0.0473(15) Uani 1 1 d . . . . .
H81A H 0.285402 0.212733 0.433855 0.057 Uiso 1 1 calc R U . . .
H81B H 0.291420 0.109785 0.375552 0.057 Uiso 1 1 calc R U . . .
N21 N 0.3143(3) 0.2946(7) 0.3500(3) 0.0429(13) Uani 1 1 d . . . . .
C91 C 0.3851(4) 0.2440(8) 0.3449(4) 0.0464(15) Uani 1 1 d . . . . .
H91A H 0.408128 0.197021 0.388098 0.056 Uiso 1 1 calc R U . . .
H91B H 0.416012 0.316395 0.339568 0.056 Uiso 1 1 calc R U . . .
C101 C 0.3743(4) 0.1522(7) 0.2805(4) 0.0460(14) Uani 1 1 d . . . . .
O21 O 0.3135(3) 0.1279(6) 0.2431(3) 0.0508(12) Uani 1 1 d . . . . .
N31 N 0.4367(3) 0.1088(7) 0.2714(4) 0.0491(13) Uani 1 1 d . . . . .
H31A H 0.474575 0.126807 0.304586 0.059 Uiso 1 1 calc R U . . .
C111 C 0.4472(5) 0.0344(9) 0.2116(5) 0.0572(18) Uani 1 1 d . . . . .
C121 C 0.5199(6) 0.0231(11) 0.2097(7) 0.071(2) Uani 1 1 d . . . . .
H121 H 0.555776 0.061453 0.245406 0.085 Uiso 1 1 calc R U . . .
C131 C 0.5382(8) -0.0437(15) 0.1558(9) 0.092(4) Uani 1 1 d . . . . .
H131 H 0.585989 -0.055698 0.155123 0.111 Uiso 1 1 calc R U . . .
C141 C 0.4790(10) -0.0956(14) 0.0991(9) 0.103(5) Uani 1 1 d . . . . .
H141 H 0.489106 -0.134505 0.059449 0.124 Uiso 1 1 calc R U . . .
C151 C 0.4101(9) -0.0879(14) 0.1035(7) 0.090(4) Uani 1 1 d . . . . .
H151 H 0.373459 -0.128837 0.069655 0.109 Uiso 1 1 calc R U . . .
C161 C 0.3941(7) -0.0158(12) 0.1611(6) 0.075(3) Uani 1 1 d . . . . .
H161 H 0.346588 -0.004227 0.162900 0.090 Uiso 1 1 calc R U . . .
C171 C 0.3226(3) 0.4228(8) 0.3896(4) 0.0438(14) Uani 1 1 d . . . . .
H17A H 0.275330 0.451123 0.392808 0.053 Uiso 1 1 calc R U . . .
H17B H 0.340187 0.487425 0.361547 0.053 Uiso 1 1 calc R U . . .
C181 C 0.3726(3) 0.4226(8) 0.4646(4) 0.0468(15) Uani 1 1 d . . . . .
H18A H 0.420111 0.391954 0.463461 0.056 Uiso 1 1 calc R U . . .
H18B H 0.353856 0.365265 0.495407 0.056 Uiso 1 1 calc R U . . .
C191 C 0.3766(4) 0.5634(8) 0.4920(4) 0.0520(17) Uani 1 1 d . . . . .
H19A H 0.393486 0.619518 0.459324 0.062 Uiso 1 1 calc R U . . .
H19B H 0.328626 0.592075 0.492542 0.062 Uiso 1 1 calc R U . . .
C201 C 0.4261(4) 0.5791(9) 0.5662(4) 0.0501(16) Uani 1 1 d . . . . .
O31 O 0.4687(3) 0.4980(8) 0.5962(3) 0.0590(14) Uani 1 1 d . . . . .
N41 N 0.4172(3) 0.7005(8) 0.5939(3) 0.0509(14) Uani 1 1 d . . . . .
H41A H 0.382110 0.748233 0.570668 0.061 Uiso 1 1 calc R U . . .
C211 C 0.4631(5) 0.7539(10) 0.6600(4) 0.0557(17) Uani 1 1 d . . . . .
H211 H 0.443729 0.840768 0.665816 0.067 Uiso 1 1 calc R U . . .
C221 C 0.4567(6) 0.6741(12) 0.7245(5) 0.068(2) Uani 1 1 d . . . . .
H22A H 0.487295 0.711238 0.766941 0.102 Uiso 1 1 calc R U . . .
H22B H 0.407688 0.675326 0.727843 0.102 Uiso 1 1 calc R U . . .
H22C H 0.471097 0.585422 0.719327 0.102 Uiso 1 1 calc R U . . .
C231 C 0.5387(4) 0.7758(9) 0.6530(4) 0.0524(16) Uani 1 1 d . . . . .
C241 C 0.5467(4) 0.8604(9) 0.5989(4) 0.0553(18) Uani 1 1 d . . . . .
H241 H 0.505949 0.896115 0.568132 0.066 Uiso 1 1 calc R U . . .
C251 C 0.6126(5) 0.8916(11) 0.5900(5) 0.063(2) Uani 1 1 d . . . . .
H251 H 0.615871 0.951936 0.555141 0.075 Uiso 1 1 calc R U . . .
C261 C 0.6765(5) 0.8351(13) 0.6323(7) 0.077(3) Uani 1 1 d . . . . .
H261 H 0.721150 0.851790 0.623859 0.092 Uiso 1 1 calc R U . . .
C271 C 0.6692(5) 0.7554(13) 0.6857(8) 0.081(4) Uani 1 1 d . . . . .
H271 H 0.710527 0.720609 0.716020 0.097 Uiso 1 1 calc R U . . .
C281 C 0.5992(5) 0.7212(10) 0.6980(6) 0.067(2) Uani 1 1 d . . . . .
H281 H 0.595715 0.665021 0.734615 0.080 Uiso 1 1 calc R U . . .
Cu1 Cu 0.25073(4) 0.33030(12) 0.25068(5) 0.0398(3) Uani 1 1 d . . . . .
C12 C 0.4623(4) 0.3851(11) 0.1712(7) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.439836 0.333016 0.198352 0.082 Uiso 1 1 calc R U . . .
C22 C 0.5347(5) 0.3694(13) 0.1745(8) 0.080(3) Uani 1 1 d . . . . .
H22 H 0.559955 0.300255 0.200417 0.096 Uiso 1 1 calc R U . . .
C32 C 0.5702(4) 0.4559(12) 0.1394(6) 0.072(3) Uani 1 1 d . . . . .
H32 H 0.619638 0.449085 0.145067 0.086 Uiso 1 1 calc R U . . .
C42 C 0.5316(5) 0.5506(15) 0.0967(6) 0.075(3) Uani 1 1 d . . . . .
H42 H 0.554868 0.607001 0.072242 0.090 Uiso 1 1 calc R U . . .
C52 C 0.4585(4) 0.5643(12) 0.0891(5) 0.063(2) Uani 1 1 d . . . . .
H52 H 0.433009 0.628961 0.059478 0.076 Uiso 1 1 calc R U . . .
C62 C 0.4234(4) 0.4826(10) 0.1253(5) 0.0549(17) Uani 1 1 d . . . . .
N12 N 0.3480(3) 0.4965(7) 0.1134(4) 0.0480(13) Uani 1 1 d . . . . .
H12A H 0.326919 0.538490 0.075462 0.058 Uiso 1 1 calc R U . . .
C72 C 0.3058(4) 0.4546(8) 0.1521(4) 0.0481(15) Uani 1 1 d . . . . .
O12 O 0.3283(2) 0.4040(6) 0.2116(3) 0.0464(11) Uani 1 1 d . . . . .
C82 C 0.2248(3) 0.4774(8) 0.1236(4) 0.0422(13) Uani 1 1 d . . . . .
H82A H 0.211928 0.563181 0.137956 0.051 Uiso 1 1 calc R U . . .
H82B H 0.211372 0.473266 0.071992 0.051 Uiso 1 1 calc R U . . .
N22 N 0.1861(3) 0.3729(6) 0.1538(3) 0.0392(11) Uani 1 1 d . . . . .
C92 C 0.1168(3) 0.4261(7) 0.1614(3) 0.0398(13) Uani 1 1 d . . . . .
H92A H 0.084553 0.355023 0.165253 0.048 Uiso 1 1 calc R U . . .
H92B H 0.094236 0.477969 0.119837 0.048 Uiso 1 1 calc R U . . .
C102 C 0.1312(3) 0.5106(8) 0.2278(4) 0.0444(14) Uani 1 1 d . . . . .
O22 O 0.1926(3) 0.5289(6) 0.2643(3) 0.0501(12) Uani 1 1 d . . . . .
N32 N 0.0711(3) 0.5554(7) 0.2447(4) 0.0485(14) Uani 1 1 d . . . . .
H32A H 0.031080 0.544728 0.213041 0.058 Uiso 1 1 calc R U . . .
C112 C 0.0673(4) 0.6175(8) 0.3084(4) 0.0514(16) Uani 1 1 d . . . . .
C122 C 0.0013(4) 0.6168(9) 0.3268(5) 0.0547(17) Uani 1 1 d . . . . .
H122 H -0.038205 0.575836 0.296821 0.066 Uiso 1 1 calc R U . . .
C132 C -0.0062(6) 0.6754(10) 0.3884(6) 0.069(2) Uani 1 1 d . . . . .
H132 H -0.050017 0.674110 0.400447 0.083 Uiso 1 1 calc R U . . .
C142 C 0.0521(7) 0.7351(15) 0.4309(7) 0.083(3) Uani 1 1 d . . . . .
H142 H 0.047255 0.776550 0.472150 0.100 Uiso 1 1 calc R U . . .
C152 C 0.1199(6) 0.7367(12) 0.4150(7) 0.075(3) Uani 1 1 d . . . . .
H152 H 0.159399 0.775554 0.446170 0.089 Uiso 1 1 calc R U . . .
C162 C 0.1266(6) 0.6800(12) 0.3526(6) 0.070(2) Uani 1 1 d . . . . .
H162 H 0.170232 0.683275 0.340145 0.084 Uiso 1 1 calc R U . . .
C172 C 0.1766(3) 0.2529(8) 0.1097(4) 0.0443(14) Uani 1 1 d . . . . .
H17C H 0.159084 0.184298 0.135490 0.053 Uiso 1 1 calc R U . . .
H17D H 0.223628 0.225946 0.105086 0.053 Uiso 1 1 calc R U . . .
C182 C 0.1261(3) 0.2609(8) 0.0350(4) 0.0441(14) Uani 1 1 d . . . . .
H18C H 0.079532 0.294123 0.037553 0.053 Uiso 1 1 calc R U . . .
H18D H 0.145820 0.320020 0.005724 0.053 Uiso 1 1 calc R U . . .
C192 C 0.1179(4) 0.1267(8) 0.0028(4) 0.0474(15) Uani 1 1 d . . . . .
H19C H 0.099791 0.068259 0.033572 0.057 Uiso 1 1 calc R U . . .
H19D H 0.164877 0.095048 0.000638 0.057 Uiso 1 1 calc R U . . .
C202 C 0.0669(3) 0.1216(8) -0.0724(4) 0.0450(14) Uani 1 1 d . . . . .
O32 O 0.0250(3) 0.2086(7) -0.0967(3) 0.0540(13) Uani 1 1 d . . . . .
N42 N 0.0711(3) 0.0098(8) -0.1079(4) 0.0502(14) Uani 1 1 d . . . . .
H42A H 0.105260 -0.044853 -0.091033 0.060 Uiso 1 1 calc R U . . .
C212 C 0.0184(4) -0.0195(8) -0.1744(4) 0.0494(15) Uani 1 1 d . . . . .
H212 H 0.005684 0.061126 -0.202164 0.059 Uiso 1 1 calc R U . . .
C222 C 0.0511(5) -0.1161(13) -0.2161(5) 0.068(2) Uani 1 1 d . . . . .
H22D H 0.016847 -0.136238 -0.260210 0.102 Uiso 1 1 calc R U . . .
H22E H 0.093450 -0.078576 -0.225807 0.102 Uiso 1 1 calc R U . . .
H22F H 0.063844 -0.194710 -0.188752 0.102 Uiso 1 1 calc R U . . .
C232 C -0.0491(4) -0.0793(8) -0.1600(4) 0.0519(16) Uani 1 1 d . . . . .
C242 C -0.0474(5) -0.1645(11) -0.1048(5) 0.063(2) Uani 1 1 d . . . . .
H242 H -0.003152 -0.191292 -0.076109 0.076 Uiso 1 1 calc R U . . .
C252 C -0.1098(6) -0.2111(11) -0.0909(6) 0.069(2) Uani 1 1 d . . . . .
H252 H -0.107493 -0.268779 -0.053381 0.083 Uiso 1 1 calc R U . . .
C262 C -0.1755(5) -0.1719(12) -0.1328(6) 0.069(2) Uani 1 1 d . . . . .
H262 H -0.217690 -0.201528 -0.122815 0.083 Uiso 1 1 calc R U . . .
C272 C -0.1791(5) -0.0886(9) -0.1898(6) 0.068(2) Uani 1 1 d . . . . .
H272 H -0.223457 -0.065060 -0.219493 0.081 Uiso 1 1 calc R U . . .
C282 C -0.1169(4) -0.0414(9) -0.2020(5) 0.0584(19) Uani 1 1 d . . . . .
H282 H -0.119534 0.017581 -0.239056 0.070 Uiso 1 1 calc R U . . .
S1T1 S 0.21758(9) -0.2998(2) -0.04951(11) 0.0627(5) Uani 1 1 d G . . . .
O1T1 O 0.1963(3) -0.1670(4) -0.0603(3) 0.092(3) Uani 1 1 d G . . . .
O2T1 O 0.2811(2) -0.3230(5) 0.0051(2) 0.080(2) Uani 1 1 d G . . . .
O3T1 O 0.1609(2) -0.3906(5) -0.0530(3) 0.092(3) Uani 1 1 d G . . . .
C1T1 C 0.2461(3) -0.3375(6) -0.1296(2) 0.113(6) Uani 1 1 d G . . . .
F1T1 F 0.2682(4) -0.4590(8) -0.1299(4) 0.164(6) Uani 1 1 d G . . . .
F2T1 F 0.1936(4) -0.3218(9) -0.1874(3) 0.151(6) Uani 1 1 d G . . . .
F3T1 F 0.2994(3) -0.2623(9) -0.1363(4) 0.167(6) Uani 1 1 d G . . . .
S1TA S 0.2768(4) -0.0094(8) 0.5595(4) 0.0579(18) Uani 0.590(16) 1 d G . P A 1
O1TA O 0.2150(7) 0.0595(13) 0.5212(7) 0.106(9) Uani 0.590(16) 1 d G . P A 1
O2TA O 0.2808(6) -0.1423(10) 0.5399(6) 0.081(4) Uani 0.590(16) 1 d G . P A 1
O3TA O 0.3424(6) 0.0612(12) 0.5732(7) 0.121(8) Uani 0.590(16) 1 d G . P A 1
C1TA C 0.2611(5) -0.0229(15) 0.6477(4) 0.110(7) Uani 0.590(16) 1 d G . P A 1
F1TA F 0.3136(7) -0.0852(19) 0.6922(6) 0.177(14) Uani 0.590(16) 1 d G . P A 1
F2TA F 0.2556(8) 0.0924(19) 0.6757(7) 0.169(10) Uani 0.590(16) 1 d G . P A 1
F3TA F 0.2014(6) -0.0867(19) 0.6464(7) 0.134(9) Uani 0.590(16) 1 d G . P A 1
S1TB S 0.2692(7) -0.0042(13) 0.5685(6) 0.065(3) Uani 0.410(16) 1 d G . P A 2
O1TB O 0.2044(10) 0.0410(18) 0.5239(8) 0.059(5) Uani 0.410(16) 1 d G . P A 2
O2TB O 0.3082(11) -0.091(2) 0.5371(10) 0.128(13) Uani 0.410(16) 1 d G . P A 2
O3TB O 0.3103(12) 0.0897(17) 0.6137(10) 0.127(12) Uani 0.410(16) 1 d G . P A 2
C1TB C 0.2387(6) -0.1074(13) 0.6297(6) 0.061(4) Uani 0.410(16) 1 d G . P A 2
F1TB F 0.2920(8) -0.1597(16) 0.6764(8) 0.091(6) Uani 0.410(16) 1 d G . P A 2
F2TB F 0.2007(11) -0.043(2) 0.6648(9) 0.123(12) Uani 0.410(16) 1 d G . P A 2
F3TB F 0.1989(10) -0.2026(18) 0.5973(10) 0.156(13) Uani 0.410(16) 1 d G . P A 2
O1W1 O 0.5515(4) 0.2315(11) 0.3723(6) 0.100(4) Uani 1 1 d . . . . .
O1W2 O -0.0547(3) 0.4548(9) 0.1492(4) 0.074(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C61 C11 C21 119.9(8) . . ?
C31 C21 C11 119.4(9) . . ?
C21 C31 C41 121.0(8) . . ?
C51 C41 C31 118.3(11) . . ?
C61 C51 C41 121.8(10) . . ?
C51 C61 C11 119.5(7) . . ?
C51 C61 N11 117.6(8) . . ?
C11 C61 N11 122.9(8) . . ?
C71 N11 C61 128.5(7) . . ?
O11 C71 N11 124.7(6) . . ?
O11 C71 C81 118.0(7) . . ?
N11 C71 C81 117.3(7) . . ?
C71 O11 Cu1 114.4(4) . . ?
N21 C81 C71 110.3(6) . . ?
C91 N21 C81 111.7(6) . . ?
C91 N21 C171 110.9(5) . . ?
C81 N21 C171 111.2(6) . . ?
C91 N21 Cu1 109.8(4) . . ?
C81 N21 Cu1 106.3(4) . . ?
C171 N21 Cu1 106.7(4) . . ?
N21 C91 C101 109.4(5) . . ?
O21 C101 N31 127.2(8) . . ?
O21 C101 C91 120.9(7) . . ?
N31 C101 C91 111.9(6) . . ?
C101 O21 Cu1 101.8(5) . . ?
C101 N31 C111 126.7(7) . . ?
C161 C111 C121 122.0(9) . . ?
C161 C111 N31 124.0(8) . . ?
C121 C111 N31 114.0(9) . . ?
C131 C121 C111 120.6(12) . . ?
C121 C131 C141 117.0(11) . . ?
C151 C141 C131 121.2(11) . . ?
C141 C151 C161 119.0(14) . . ?
C111 C161 C151 119.9(12) . . ?
N21 C171 C181 116.4(6) . . ?
C171 C181 C191 107.1(6) . . ?
C201 C191 C181 113.2(7) . . ?
O31 C201 N41 124.6(7) . . ?
O31 C201 C191 124.7(8) . . ?
N41 C201 C191 110.7(7) . . ?
C201 N41 C211 124.6(7) . . ?
N41 C211 C231 110.8(7) . . ?
N41 C211 C221 111.3(8) . . ?
C231 C211 C221 115.6(8) . . ?
C281 C231 C241 119.2(8) . . ?
C281 C231 C211 124.0(9) . . ?
C241 C231 C211 116.8(8) . . ?
C251 C241 C231 121.6(8) . . ?
C241 C251 C261 122.0(11) . . ?
C271 C261 C251 116.6(10) . . ?
C261 C271 C281 123.1(9) . . ?
C231 C281 C271 117.4(11) . . ?
O11 Cu1 O12 179.4(2) . . ?
O11 Cu1 N22 94.8(2) . . ?
O12 Cu1 N22 84.6(2) . . ?
O11 Cu1 N21 84.7(2) . . ?
O12 Cu1 N21 95.9(2) . . ?
N22 Cu1 N21 177.5(3) . . ?
O11 Cu1 O22 81.9(3) . . ?
O12 Cu1 O22 98.0(2) . . ?
N22 Cu1 O22 73.9(2) . . ?
N21 Cu1 O22 103.6(2) . . ?
O11 Cu1 O21 97.7(2) . . ?
O12 Cu1 O21 82.3(2) . . ?
N22 Cu1 O21 109.0(2) . . ?
N21 Cu1 O21 73.5(2) . . ?
O22 Cu1 O21 177.10(19) . . ?
C22 C12 C62 118.3(10) . . ?
C12 C22 C32 120.9(10) . . ?
C42 C32 C22 119.2(8) . . ?
C32 C42 C52 121.1(10) . . ?
C62 C52 C42 120.2(10) . . ?
C52 C62 N12 118.2(8) . . ?
C52 C62 C12 120.0(8) . . ?
N12 C62 C12 121.8(8) . . ?
C72 N12 C62 129.3(7) . . ?
O12 C72 N12 123.4(6) . . ?
O12 C72 C82 118.7(7) . . ?
N12 C72 C82 117.7(7) . . ?
C72 O12 Cu1 113.4(4) . . ?
N22 C82 C72 108.0(6) . . ?
C92 N22 C172 112.4(5) . . ?
C92 N22 C82 108.9(5) . . ?
C172 N22 C82 111.4(5) . . ?
C92 N22 Cu1 110.0(4) . . ?
C172 N22 Cu1 108.4(4) . . ?
C82 N22 Cu1 105.5(4) . . ?
N22 C92 C102 108.7(5) . . ?
O22 C102 N32 124.2(7) . . ?
O22 C102 C92 121.1(6) . . ?
N32 C102 C92 114.5(6) . . ?
C102 O22 Cu1 102.6(5) . . ?
C102 N32 C112 126.9(6) . . ?
C162 C112 C122 119.7(8) . . ?
C162 C112 N32 122.0(7) . . ?
C122 C112 N32 118.3(8) . . ?
C132 C122 C112 121.3(9) . . ?
C142 C132 C122 118.2(9) . . ?
C132 C142 C152 122.4(10) . . ?
C162 C152 C142 119.0(11) . . ?
C152 C162 C112 119.3(9) . . ?
N22 C172 C182 117.3(6) . . ?
C192 C182 C172 108.7(6) . . ?
C182 C192 C202 113.7(6) . . ?
O32 C202 N42 122.9(6) . . ?
O32 C202 C192 123.0(7) . . ?
N42 C202 C192 114.1(7) . . ?
C202 N42 C212 120.6(6) . . ?
N42 C212 C222 108.6(6) . . ?
N42 C212 C232 110.6(6) . . ?
C222 C212 C232 109.0(7) . . ?
C242 C232 C282 117.5(8) . . ?
C242 C232 C212 123.1(7) . . ?
C282 C232 C212 119.4(8) . . ?
C232 C242 C252 121.4(9) . . ?
C262 C252 C242 119.9(11) . . ?
C252 C262 C272 120.2(9) . . ?
C282 C272 C262 119.3(8) . . ?
C272 C282 C232 121.8(9) . . ?
O2T1 S1T1 O1T1 115.5 . . ?
O2T1 S1T1 O3T1 115.5 . . ?
O1T1 S1T1 O3T1 115.5 . . ?
O2T1 S1T1 C1T1 102.4 . . ?
O1T1 S1T1 C1T1 102.4 . . ?
O3T1 S1T1 C1T1 102.4 . . ?
F3T1 C1T1 F2T1 107.0 . . ?
F3T1 C1T1 F1T1 107.0 . . ?
F2T1 C1T1 F1T1 106.9 . . ?
F3T1 C1T1 S1T1 111.9 . . ?
F2T1 C1T1 S1T1 111.9 . . ?
F1T1 C1T1 S1T1 111.9 . . ?
O3TA S1TA O1TA 115.5 . . ?
O3TA S1TA O2TA 115.5 . . ?
O1TA S1TA O2TA 115.5 . . ?
O3TA S1TA C1TA 102.4 . . ?
O1TA S1TA C1TA 102.4 . . ?
O2TA S1TA C1TA 102.4 . . ?
F3TA C1TA F1TA 107.0 . . ?
F3TA C1TA F2TA 107.0 . . ?
F1TA C1TA F2TA 107.0 . . ?
F3TA C1TA S1TA 111.9 . . ?
F1TA C1TA S1TA 111.9 . . ?
F2TA C1TA S1TA 111.9 . . ?
O1TB S1TB O3TB 115.5 . . ?
O1TB S1TB O2TB 115.5 . . ?
O3TB S1TB O2TB 115.5 . . ?
O1TB S1TB C1TB 102.4 . . ?
O3TB S1TB C1TB 102.4 . . ?
O2TB S1TB C1TB 102.4 . . ?
F3TB C1TB F1TB 107.0 . . ?
F3TB C1TB F2TB 107.0 . . ?
F1TB C1TB F2TB 107.0 . . ?
F3TB C1TB S1TB 111.9 . . ?
F1TB C1TB S1TB 111.9 . . ?
F2TB C1TB S1TB 111.9 . . ?
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
C11 C61 1.387(13) . ?
C11 C21 1.393(12) . ?
C21 C31 1.371(15) . ?
C31 C41 1.394(19) . ?
C41 C51 1.377(14) . ?
C51 C61 1.365(13) . ?
C61 N11 1.450(9) . ?
N11 C71 1.284(11) . ?
C71 O11 1.270(10) . ?
C71 C81 1.521(8) . ?
O11 Cu1 1.964(5) . ?
C81 N21 1.486(10) . ?
N21 C91 1.482(9) . ?
N21 C171 1.507(10) . ?
N21 Cu1 2.035(6) . ?
C91 C101 1.534(11) . ?
C101 O21 1.234(9) . ?
C101 N31 1.330(10) . ?
O21 Cu1 2.417(6) . ?
N31 C111 1.445(11) . ?
C111 C161 1.325(16) . ?
C111 C121 1.411(13) . ?
C121 C131 1.368(18) . ?
C131 C141 1.46(2) . ?
C141 C151 1.35(2) . ?
C151 C161 1.436(15) . ?
C171 C181 1.525(9) . ?
C181 C191 1.529(11) . ?
C191 C201 1.520(10) . ?
C201 O31 1.204(11) . ?
C201 N41 1.381(12) . ?
N41 C211 1.464(10) . ?
C211 C231 1.509(11) . ?
C211 C221 1.525(13) . ?
C231 C281 1.381(13) . ?
C231 C241 1.400(13) . ?
C241 C251 1.357(13) . ?
C251 C261 1.413(15) . ?
C261 C271 1.35(2) . ?
C271 C281 1.466(18) . ?
Cu1 O12 1.984(5) . ?
Cu1 N22 2.020(5) . ?
Cu1 O22 2.364(6) . ?
C12 C22 1.384(12) . ?
C12 C62 1.416(14) . ?
C22 C32 1.396(16) . ?
C32 C42 1.364(17) . ?
C42 C52 1.381(12) . ?
C52 C62 1.372(13) . ?
C62 N12 1.414(9) . ?
N12 C72 1.309(11) . ?
C72 O12 1.240(10) . ?
C72 C82 1.531(8) . ?
C82 N22 1.503(9) . ?
N22 C92 1.479(8) . ?
N22 C172 1.480(10) . ?
C92 C102 1.518(10) . ?
C102 O22 1.225(8) . ?
C102 N32 1.355(9) . ?
N32 C112 1.409(10) . ?
C112 C162 1.393(13) . ?
C112 C122 1.402(11) . ?
C122 C132 1.377(14) . ?
C132 C142 1.354(18) . ?
C142 C152 1.414(16) . ?
C152 C162 1.378(15) . ?
C172 C182 1.528(9) . ?
C182 C192 1.498(11) . ?
C192 C202 1.536(9) . ?
C202 O32 1.212(10) . ?
C202 N42 1.347(11) . ?
N42 C212 1.455(9) . ?
C212 C222 1.511(13) . ?
C212 C232 1.521(11) . ?
C232 C242 1.376(14) . ?
C232 C282 1.404(10) . ?
C242 C252 1.379(15) . ?
C252 C262 1.376(15) . ?
C262 C272 1.384(17) . ?
C272 C282 1.364(15) . ?
S1T1 O2T1 1.418(3) . ?
S1T1 O1T1 1.418(3) . ?
S1T1 O3T1 1.418(3) . ?
S1T1 C1T1 1.816(3) . ?
C1T1 F3T1 1.313(2) . ?
C1T1 F2T1 1.313(2) . ?
C1T1 F1T1 1.314(2) . ?
S1TA O3TA 1.418(6) . ?
S1TA O1TA 1.418(6) . ?
S1TA O2TA 1.418(6) . ?
S1TA C1TA 1.816(8) . ?
C1TA F3TA 1.313(5) . ?
C1TA F1TA 1.313(5) . ?
C1TA F2TA 1.313(5) . ?
S1TB O1TB 1.400(7) . ?
S1TB O3TB 1.400(7) . ?
S1TB O2TB 1.400(7) . ?
S1TB C1TB 1.794(9) . ?
C1TB F3TB 1.297(7) . ?
C1TB F1TB 1.297(7) . ?
C1TB F2TB 1.297(7) . ?
