#------------------------------------------------------------------------------
#$Date: 2022-05-12 00:52:49 +0300 (Thu, 12 May 2022) $
#$Revision: 275342 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/00/7130067.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_7130067
loop_
_publ_author_name
'Shima, Yuto'
'Suzuki, Takashi'
'Abe, Hitoshi'
'Yajima, Tatsuo'
'Mori, Seiji'
'Shimazaki, Yuichi'
_publ_section_title
;
 Non-innocent redox behavior of CuII--p-dimethylaminophenolate complexes:
 formation and characterization of the CuI--phenoxyl radical species
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01409B
_journal_year                    2022
_chemical_formula_moiety         'C29 H41 Cu F3 N4 O6 S'
_chemical_formula_sum            'C29 H41 Cu F3 N4 O6 S'
_chemical_formula_weight         694.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-02-22 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                80.675(6)
_cell_angle_beta                 84.497(6)
_cell_angle_gamma                87.330(6)
_cell_formula_units_Z            2
_cell_length_a                   10.1539(3)
_cell_length_b                   12.0599(4)
_cell_length_c                   13.1132(5)
_cell_measurement_reflns_used    12330
_cell_measurement_temperature    133
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.02
_cell_volume                     1576.47(10)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15410
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_min         2.016
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             726.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.30
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7157
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0546P)²+2.1483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1314
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5263
_reflns_number_total             7157
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d2cc01409b2.cif
_cod_data_source_block           210614-2
_cod_original_cell_volume        1576.46(11)
_cod_database_code               7130067
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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
Cu1 Cu 0.59838(4) 0.34874(3) 0.61152(3) 0.01931(11) Uani 1 1 d . . . . .
S1 S 0.66284(8) 0.77816(7) 0.71149(7) 0.02787(19) Uani 1 1 d . . . . .
F1 F 0.8214(5) 0.8340(3) 0.8343(4) 0.153(3) Uani 1 1 d . . . . .
F2 F 0.8999(4) 0.7097(5) 0.7486(3) 0.168(3) Uani 1 1 d . . . . .
F3 F 0.7635(3) 0.6683(2) 0.87730(19) 0.0519(7) Uani 1 1 d . . . . .
O1 O 0.4185(2) 0.41054(17) 0.63150(17) 0.0202(4) Uani 1 1 d . . . . .
O2 O 0.6540(2) 0.5048(2) 0.5529(2) 0.0234(5) Uani 1 1 d . . . . .
H1 H 0.631(4) 0.533(3) 0.494(4) 0.032(11) Uiso 1 1 d . . . . .
H2 H 0.644(4) 0.539(4) 0.590(3) 0.028(13) Uiso 1 1 d . . . . .
O3 O 0.5543(3) 0.8062(3) 0.7807(2) 0.0673(11) Uani 1 1 d . . . . .
O4 O 0.6482(5) 0.6755(3) 0.6740(3) 0.0800(14) Uani 1 1 d . . . . .
O5 O 0.7100(2) 0.8693(2) 0.6347(2) 0.0338(6) Uani 1 1 d . . . . .
O6 O 0.3141(3) 0.8912(3) 0.7227(2) 0.0453(7) Uani 1 1 d D . . . .
H4 H 0.387(6) 0.862(11) 0.730(11) 0.29(7) Uiso 1 1 d D . . . .
N1 N 0.7748(2) 0.2783(2) 0.5584(2) 0.0237(6) Uani 1 1 d . . . . .
N2 N 0.6059(3) 0.2687(2) 0.7819(2) 0.0214(5) Uani 1 1 d . . . . .
N3 N 0.5338(2) 0.1939(2) 0.5989(2) 0.0200(5) Uani 1 1 d . . . . .
N4 N 0.0340(3) 0.1286(2) 0.8622(2) 0.0303(7) Uani 1 1 d . . . . .
C1 C 0.3220(3) 0.3473(2) 0.6889(2) 0.0174(6) Uani 1 1 d . . . . .
C2 C 0.2363(3) 0.3869(3) 0.7682(2) 0.0208(6) Uani 1 1 d . . . . .
C3 C 0.1426(3) 0.3127(3) 0.8235(2) 0.0229(7) Uani 1 1 d . . . . .
H3 H 0.0864 0.3379 0.8779 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1269(3) 0.2043(3) 0.8036(3) 0.0237(7) Uani 1 1 d . . . . .
C5 C 0.2090(3) 0.1687(3) 0.7231(3) 0.0222(6) Uani 1 1 d . . . . .
H5 H 0.1996 0.0958 0.7066 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3045(3) 0.2384(3) 0.6667(2) 0.0197(6) Uani 1 1 d . . . . .
C7 C 0.3906(3) 0.1986(3) 0.5804(2) 0.0211(6) Uani 1 1 d . . . . .
H7A H 0.3774 0.2497 0.5148 0.025 Uiso 1 1 calc R U . . .
H7B H 0.3638 0.1227 0.5725 0.025 Uiso 1 1 calc R U . . .
C8 C 0.9208(4) 0.4060(3) 0.6188(3) 0.0388(9) Uani 1 1 d . . . . .
H8A H 1.0156 0.4189 0.6164 0.047 Uiso 1 1 calc R U . . .
H8B H 0.8757 0.4737 0.5849 0.047 Uiso 1 1 calc R U . . .
H8C H 0.8841 0.3883 0.6912 0.047 Uiso 1 1 calc R U . . .
C9 C 0.9005(3) 0.3097(3) 0.5636(3) 0.0306(8) Uani 1 1 d . . . . .
C10 C 1.0073(3) 0.2533(3) 0.5181(3) 0.0362(9) Uani 1 1 d . . . . .
H10 H 1.0945 0.2782 0.5193 0.043 Uiso 1 1 calc R U . . .
C11 C 0.9884(4) 0.1625(4) 0.4717(3) 0.0401(10) Uani 1 1 d . . . . .
H11 H 1.0618 0.1236 0.4416 0.048 Uiso 1 1 calc R U . . .
C12 C 0.8598(3) 0.1277(3) 0.4690(3) 0.0315(8) Uani 1 1 d . . . . .
H12 H 0.8436 0.0641 0.4383 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7565(3) 0.1888(3) 0.5126(2) 0.0236(7) Uani 1 1 d . . . . .
C14 C 0.6142(3) 0.1602(3) 0.5086(3) 0.0236(7) Uani 1 1 d . . . . .
H14A H 0.5807 0.2002 0.4436 0.028 Uiso 1 1 calc R U . . .
H14B H 0.6079 0.0784 0.5095 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6839(4) 0.4218(3) 0.8585(3) 0.0317(8) Uani 1 1 d . . . . .
H15A H 0.6783 0.4473 0.9260 0.038 Uiso 1 1 calc R U . . .
H15B H 0.7768 0.4071 0.8354 0.038 Uiso 1 1 calc R U . . .
H15C H 0.6456 0.4801 0.8077 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6085(3) 0.3155(3) 0.8680(3) 0.0256(7) Uani 1 1 d . . . . .
C17 C 0.5471(4) 0.2671(3) 0.9626(3) 0.0332(8) Uani 1 1 d . . . . .
H17 H 0.5498 0.3022 1.0222 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4817(4) 0.1677(3) 0.9701(3) 0.0375(9) Uani 1 1 d . . . . .
H18 H 0.4378 0.1345 1.0342 0.045 Uiso 1 1 calc R U . . .
C19 C 0.4815(4) 0.1176(3) 0.8827(3) 0.0302(8) Uani 1 1 d . . . . .
H19 H 0.4385 0.0487 0.8859 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5449(3) 0.1693(3) 0.7904(2) 0.0216(6) Uani 1 1 d . . . . .
C21 C 0.5580(3) 0.1135(3) 0.6957(3) 0.0231(7) Uani 1 1 d . . . . .
H21A H 0.4940 0.0524 0.7051 0.028 Uiso 1 1 calc R U . . .
H21B H 0.6481 0.0792 0.6876 0.028 Uiso 1 1 calc R U . . .
C22 C -0.0293(4) 0.1615(4) 0.9578(3) 0.0446(10) Uani 1 1 d . . . . .
H22A H -0.0909 0.1037 0.9916 0.053 Uiso 1 1 calc R U . . .
H22B H 0.0384 0.1695 1.0044 0.053 Uiso 1 1 calc R U . . .
H22C H -0.0779 0.2333 0.9416 0.053 Uiso 1 1 calc R U . . .
C23 C -0.0632(4) 0.0905(4) 0.8018(4) 0.0445(10) Uani 1 1 d . . . . .
H23A H -0.1230 0.0390 0.8476 0.053 Uiso 1 1 calc R U . . .
H23B H -0.1143 0.1555 0.7693 0.053 Uiso 1 1 calc R U . . .
H23C H -0.0176 0.0515 0.7479 0.053 Uiso 1 1 calc R U . . .
C24 C 0.2399(3) 0.5081(3) 0.7907(3) 0.0234(7) Uani 1 1 d . . . . .
C25 C 0.1327(4) 0.5322(3) 0.8761(3) 0.0323(8) Uani 1 1 d . . . . .
H25A H 0.1451 0.4797 0.9401 0.039 Uiso 1 1 calc R U . . .
H25B H 0.1396 0.6095 0.8889 0.039 Uiso 1 1 calc R U . . .
H25C H 0.0451 0.5228 0.8538 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3745(3) 0.5286(3) 0.8272(3) 0.0315(8) Uani 1 1 d . . . . .
H26A H 0.3892 0.4753 0.8902 0.038 Uiso 1 1 calc R U . . .
H26B H 0.4447 0.5180 0.7727 0.038 Uiso 1 1 calc R U . . .
H26C H 0.3754 0.6056 0.8421 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2173(4) 0.5917(3) 0.6922(3) 0.0307(8) Uani 1 1 d . . . . .
H27A H 0.1314 0.5788 0.6687 0.037 Uiso 1 1 calc R U . . .
H27B H 0.2183 0.6686 0.7072 0.037 Uiso 1 1 calc R U . . .
H27C H 0.2877 0.5810 0.6378 0.037 Uiso 1 1 calc R U . . .
C28 C 0.7948(4) 0.7445(4) 0.7971(4) 0.0481(11) Uani 1 1 d . . . . .
C29 C 0.2272(4) 0.8729(4) 0.8151(4) 0.0421(10) Uani 1 1 d . . . . .
H29A H 0.244(6) 0.798(5) 0.870(5) 0.09(2) Uiso 1 1 d . . . . .
H29B H 0.229(5) 0.939(5) 0.863(4) 0.078(17) Uiso 1 1 d . . . . .
H29C H 0.134(6) 0.861(5) 0.801(4) 0.082(18) Uiso 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 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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 O2 87.59(9) . . ?
O1 Cu1 N3 92.70(9) . . ?
O2 Cu1 N3 152.99(11) . . ?
O1 Cu1 N1 166.91(10) . . ?
O2 Cu1 N1 92.68(11) . . ?
N3 Cu1 N1 81.16(10) . . ?
O1 Cu1 N2 94.48(9) . . ?
O2 Cu1 N2 124.45(11) . . ?
N3 Cu1 N2 82.48(10) . . ?
N1 Cu1 N2 96.14(10) . . ?
O3 S1 O4 113.6(3) . . ?
O3 S1 O5 115.1(2) . . ?
O4 S1 O5 115.17(19) . . ?
O3 S1 C28 102.3(2) . . ?
O4 S1 C28 103.3(2) . . ?
O5 S1 C28 105.29(18) . . ?
C1 O1 Cu1 120.64(18) . . ?
Cu1 O2 H1 118(3) . . ?
Cu1 O2 H2 110(4) . . ?
H1 O2 H2 115(4) . . ?
C29 O6 H4 112(10) . . ?
C13 N1 C9 118.7(3) . . ?
C13 N1 Cu1 111.96(19) . . ?
C9 N1 Cu1 129.4(3) . . ?
C16 N2 C20 118.1(3) . . ?
C16 N2 Cu1 131.0(2) . . ?
C20 N2 Cu1 104.90(19) . . ?
C14 N3 C7 109.7(2) . . ?
C14 N3 C21 110.5(2) . . ?
C7 N3 C21 110.5(2) . . ?
C14 N3 Cu1 105.22(19) . . ?
C7 N3 Cu1 111.60(19) . . ?
C21 N3 Cu1 109.16(19) . . ?
C4 N4 C23 114.6(3) . . ?
C4 N4 C22 116.3(3) . . ?
C23 N4 C22 110.9(3) . . ?
O1 C1 C6 118.4(3) . . ?
O1 C1 C2 122.9(3) . . ?
C6 C1 C2 118.7(3) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 C24 120.4(3) . . ?
C1 C2 C24 122.1(3) . . ?
C4 C3 C2 124.0(3) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 N4 119.0(3) . . ?
C3 C4 N4 123.5(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 C7 119.8(3) . . ?
C1 C6 C7 118.8(3) . . ?
C6 C7 N3 112.2(2) . . ?
C6 C7 H7A 109.2 . . ?
N3 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
N3 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 120.3(4) . . ?
N1 C9 C8 118.5(3) . . ?
C10 C9 C8 121.1(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.1(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 117.9(4) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
N1 C13 C12 123.2(3) . . ?
N1 C13 C14 115.5(3) . . ?
C12 C13 C14 121.3(3) . . ?
N3 C14 C13 109.3(3) . . ?
N3 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
N3 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 121.7(3) . . ?
N2 C16 C15 117.4(3) . . ?
C17 C16 C15 120.9(3) . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 119.0(3) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
N2 C20 C19 122.5(3) . . ?
N2 C20 C21 116.3(3) . . ?
C19 C20 C21 121.0(3) . . ?
C20 C21 N3 112.5(3) . . ?
C20 C21 H21A 109.1 . . ?
N3 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
N3 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C24 C26 109.3(3) . . ?
C27 C24 C25 107.9(3) . . ?
C26 C24 C25 107.5(3) . . ?
C27 C24 C2 109.8(3) . . ?
C26 C24 C2 110.1(3) . . ?
C25 C24 C2 112.1(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F2 C28 F1 108.8(5) . . ?
F2 C28 F3 107.9(4) . . ?
F1 C28 F3 106.0(4) . . ?
F2 C28 S1 111.2(4) . . ?
F1 C28 S1 109.4(3) . . ?
F3 C28 S1 113.4(3) . . ?
O6 C29 H29A 117(3) . . ?
O6 C29 H29B 113(3) . . ?
H29A C29 H29B 102(4) . . ?
O6 C29 H29C 112(3) . . ?
H29A C29 H29C 100(4) . . ?
H29B C29 H29C 110(4) . . ?
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 1.951(2) . ?
Cu1 O2 2.000(2) . ?
Cu1 N3 2.044(3) . ?
Cu1 N1 2.056(3) . ?
Cu1 N2 2.293(3) . ?
S1 O3 1.423(3) . ?
S1 O4 1.423(3) . ?
S1 O5 1.432(3) . ?
S1 C28 1.819(4) . ?
F1 C28 1.304(6) . ?
F2 C28 1.277(6) . ?
F3 C28 1.304(5) . ?
O1 C1 1.360(4) . ?
O2 H1 0.84(4) . ?
O2 H2 0.68(4) . ?
O6 C29 1.422(5) . ?
O6 H4 0.82(2) . ?
N1 C13 1.345(4) . ?
N1 C9 1.359(4) . ?
N2 C16 1.344(4) . ?
N2 C20 1.358(4) . ?
N3 C14 1.474(4) . ?
N3 C7 1.494(4) . ?
N3 C21 1.501(4) . ?
N4 C4 1.424(4) . ?
N4 C23 1.456(5) . ?
N4 C22 1.458(5) . ?
C1 C6 1.413(4) . ?
C1 C2 1.420(4) . ?
C2 C3 1.403(4) . ?
C2 C24 1.540(4) . ?
C3 C4 1.392(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(5) . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.490(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.496(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.391(5) . ?
C10 C11 1.365(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.509(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.505(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.386(5) . ?
C17 C18 1.383(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.499(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.533(5) . ?
C24 C26 1.533(5) . ?
C24 C25 1.538(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 1.08(6) . ?
C29 H29B 1.09(6) . ?
C29 H29C 1.00(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H1 O1 . . 2_666 2.628(3) 0.838 1.790 177.9 no
O2 H2 O4 . . . 2.791(5) 0.679 2.133 163.6 no
O6 H4 O3 . . . 2.730(4) 0.816 1.932 165.9 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 C6 -50.1(3) . . . . ?
Cu1 O1 C1 C2 131.3(2) . . . . ?
O1 C1 C2 C3 -178.6(3) . . . . ?
C6 C1 C2 C3 2.9(4) . . . . ?
O1 C1 C2 C24 4.2(4) . . . . ?
C6 C1 C2 C24 -174.3(3) . . . . ?
C1 C2 C3 C4 -1.6(5) . . . . ?
C24 C2 C3 C4 175.7(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C2 C3 C4 N4 178.2(3) . . . . ?
C23 N4 C4 C5 -60.6(4) . . . . ?
C22 N4 C4 C5 167.8(3) . . . . ?
C23 N4 C4 C3 120.7(4) . . . . ?
C22 N4 C4 C3 -11.0(5) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
N4 C4 C5 C6 -177.5(3) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C4 C5 C6 C7 -179.6(3) . . . . ?
O1 C1 C6 C5 179.1(3) . . . . ?
C2 C1 C6 C5 -2.3(4) . . . . ?
O1 C1 C6 C7 -1.2(4) . . . . ?
C2 C1 C6 C7 177.4(3) . . . . ?
C5 C6 C7 N3 -118.9(3) . . . . ?
C1 C6 C7 N3 61.4(4) . . . . ?
C14 N3 C7 C6 -176.8(3) . . . . ?
C21 N3 C7 C6 61.1(3) . . . . ?
Cu1 N3 C7 C6 -60.6(3) . . . . ?
C13 N1 C9 C10 3.0(5) . . . . ?
Cu1 N1 C9 C10 -176.9(2) . . . . ?
C13 N1 C9 C8 -177.3(3) . . . . ?
Cu1 N1 C9 C8 2.8(5) . . . . ?
N1 C9 C10 C11 -3.0(5) . . . . ?
C8 C9 C10 C11 177.2(3) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C10 C11 C12 C13 1.1(5) . . . . ?
C9 N1 C13 C12 -0.9(5) . . . . ?
Cu1 N1 C13 C12 179.0(3) . . . . ?
C9 N1 C13 C14 -179.2(3) . . . . ?
Cu1 N1 C13 C14 0.7(3) . . . . ?
C11 C12 C13 N1 -1.1(5) . . . . ?
C11 C12 C13 C14 177.1(3) . . . . ?
C7 N3 C14 C13 163.2(3) . . . . ?
C21 N3 C14 C13 -74.7(3) . . . . ?
Cu1 N3 C14 C13 43.0(3) . . . . ?
N1 C13 C14 N3 -30.0(4) . . . . ?
C12 C13 C14 N3 151.6(3) . . . . ?
C20 N2 C16 C17 -2.4(5) . . . . ?
Cu1 N2 C16 C17 145.9(3) . . . . ?
C20 N2 C16 C15 176.2(3) . . . . ?
Cu1 N2 C16 C15 -35.6(4) . . . . ?
N2 C16 C17 C18 0.4(5) . . . . ?
C15 C16 C17 C18 -178.1(3) . . . . ?
C16 C17 C18 C19 1.2(5) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C16 N2 C20 C19 2.7(4) . . . . ?
Cu1 N2 C20 C19 -153.0(3) . . . . ?
C16 N2 C20 C21 -173.1(3) . . . . ?
Cu1 N2 C20 C21 31.2(3) . . . . ?
C18 C19 C20 N2 -1.0(5) . . . . ?
C18 C19 C20 C21 174.5(3) . . . . ?
N2 C20 C21 N3 -45.8(4) . . . . ?
C19 C20 C21 N3 138.3(3) . . . . ?
C14 N3 C21 C20 148.4(3) . . . . ?
C7 N3 C21 C20 -90.0(3) . . . . ?
Cu1 N3 C21 C20 33.1(3) . . . . ?
C3 C2 C24 C27 -120.2(3) . . . . ?
C1 C2 C24 C27 57.0(4) . . . . ?
C3 C2 C24 C26 119.4(3) . . . . ?
C1 C2 C24 C26 -63.4(4) . . . . ?
C3 C2 C24 C25 -0.2(4) . . . . ?
C1 C2 C24 C25 176.9(3) . . . . ?
O3 S1 C28 F2 175.8(4) . . . . ?
O4 S1 C28 F2 57.6(5) . . . . ?
O5 S1 C28 F2 -63.6(4) . . . . ?
O3 S1 C28 F1 -64.0(5) . . . . ?
O4 S1 C28 F1 177.8(4) . . . . ?
O5 S1 C28 F1 56.6(4) . . . . ?
O3 S1 C28 F3 54.0(4) . . . . ?
O4 S1 C28 F3 -64.2(4) . . . . ?
O5 S1 C28 F3 174.7(3) . . . . ?
