#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/73/7117392.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_7117392
loop_
_publ_author_name
'B. N. Sanchez-Eguia'
'M. Flores-Alamo'
'M. Orio'
'I. Castillo'
_publ_section_title
;
 Side-on cupric-superoxo triplet complexes as competent agents for
 H-abstraction relevant to the active site of PHM
;
_journal_name_full               Chem.Commun.
_journal_page_first              11134
_journal_paper_doi               10.1039/C5cc02332G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C56 H64 Cu2 N10 O2 S2, 2(C F3 O3 S)'
_chemical_formula_sum            'C58 H64 Cu2 F6 N10 O8 S4'
_chemical_formula_weight         1398.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-01-30T18:13:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-03-12 deposited with the CCDC.
2015-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.737(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6838(4)
_cell_length_b                   26.1913(11)
_cell_length_c                   15.5908(7)
_cell_measurement_reflns_used    4685
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      68.358
_cell_measurement_theta_min      4.048
_cell_volume                     4431.8(3)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.00119
_diffrn_orient_matrix_UB_12      -0.0369424
_diffrn_orient_matrix_UB_13      -0.0772412
_diffrn_orient_matrix_UB_21      -0.0597997
_diffrn_orient_matrix_UB_22      -0.0414149
_diffrn_orient_matrix_UB_23      0.0399628
_diffrn_orient_matrix_UB_31      -0.1286879
_diffrn_orient_matrix_UB_32      0.0195259
_diffrn_orient_matrix_UB_33      -0.0612343
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.1067
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31393
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.628
_diffrn_reflns_theta_min         3.487
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.4594
_exptl_crystal_size_mid          0.2054
_exptl_crystal_size_min          0.1421
_platon_squeeze_details
;
solvent tetrahydrofuran molecules with disorder were omitted
;
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.94
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         8828
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.94
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1082P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1917
_reflns_number_gt                5160
_reflns_number_total             8828
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc02332g2.cif
_cod_data_source_block           CCDC-l1cuo2h
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7117392
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0958(4) 0.59757(18) 0.7369(3) 0.0581(10) Uani 1 d . .
C2 C 0.1181(5) 0.6432(2) 0.7006(4) 0.0792(15) Uani 1 d . .
H2 H 0.1021 0.6472 0.6367 0.095 Uiso 1 calc . .
C3 C 0.1643(5) 0.6818(2) 0.7619(5) 0.0885(17) Uani 1 d . .
H3 H 0.1823 0.7133 0.7396 0.106 Uiso 1 calc . .
C4 C 0.1867(5) 0.6774(2) 0.8567(5) 0.0797(15) Uani 1 d . .
H4 H 0.2162 0.7059 0.8963 0.096 Uiso 1 calc . .
C5 C 0.1661(4) 0.63196(16) 0.8918(3) 0.0573(10) Uani 1 d . .
H5 H 0.1822 0.6283 0.9559 0.069 Uiso 1 calc . .
C6 C 0.1218(3) 0.59204(16) 0.8322(3) 0.0495(9) Uani 1 d . .
C7 C 0.0532(3) 0.51912(16) 0.7669(3) 0.0501(9) Uani 1 d . .
C8 C 0.0159(4) 0.5364(2) 0.6004(3) 0.0760(14) Uani 1 d . .
H8A H 0.071 0.5099 0.5934 0.114 Uiso 1 calc . .
H8B H 0.0202 0.5666 0.5646 0.114 Uiso 1 calc . .
H8C H -0.0688 0.5234 0.5778 0.114 Uiso 1 calc . .
C9 C 0.0119(3) 0.46473(17) 0.7557(3) 0.0523(9) Uani 1 d . .
H9A H -0.0775 0.4628 0.7432 0.063 Uiso 1 calc . .
H9B H 0.0273 0.449 0.7032 0.063 Uiso 1 calc . .
C10 C 0.2114(3) 0.42912(16) 0.8522(3) 0.0494(9) Uani 1 d . .
H10A H 0.2298 0.4489 0.8047 0.059 Uiso 1 calc . .
H10B H 0.224 0.3925 0.8428 0.059 Uiso 1 calc . .
C11 C 0.2969(3) 0.44515(15) 0.9460(3) 0.0465(8) Uani 1 d . .
C12 C 0.3684(3) 0.48335(15) 1.0783(3) 0.0464(8) Uani 1 d . .
C13 C 0.3862(4) 0.51082(17) 1.1575(3) 0.0540(9) Uani 1 d . .
H13 H 0.3214 0.5304 1.164 0.065 Uiso 1 calc . .
C14 C 0.5018(4) 0.50897(18) 1.2278(3) 0.0589(10) Uani 1 d . .
H14 H 0.5169 0.528 1.2828 0.071 Uiso 1 calc . .
C15 C 0.5958(4) 0.47953(19) 1.2185(3) 0.0597(10) Uani 1 d . .
H15 H 0.6743 0.4794 1.2673 0.072 Uiso 1 calc . .
C16 C 0.5787(3) 0.45061(16) 1.1409(3) 0.0522(9) Uani 1 d . .
H16 H 0.6425 0.4299 1.1356 0.063 Uiso 1 calc . .
C17 C 0.4639(3) 0.45347(15) 1.0714(3) 0.0460(8) Uani 1 d . .
C18 C 0.4827(4) 0.39486(17) 0.9488(3) 0.0561(10) Uani 1 d . .
H18A H 0.558 0.4116 0.9493 0.084 Uiso 1 calc . .
H18B H 0.431 0.3857 0.8853 0.084 Uiso 1 calc . .
H18C H 0.5044 0.3639 0.9868 0.084 Uiso 1 calc . .
C19 C 0.0213(3) 0.39167(16) 0.8566(3) 0.0538(9) Uani 1 d . .
H19A H -0.0544 0.4018 0.8668 0.065 Uiso 1 calc . .
H19B H 0.0768 0.3749 0.9138 0.065 Uiso 1 calc . .
C20 C -0.0134(4) 0.35287(18) 0.7781(3) 0.0613(11) Uani 1 d . .
H20A H 0.0524 0.3519 0.7525 0.074 Uiso 1 calc . .
H20B H -0.0903 0.3641 0.7283 0.074 Uiso 1 calc . .
C21 C 0.1178(4) 0.27431(17) 0.8878(4) 0.0628(11) Uani 1 d . .
C22 C 0.2160(4) 0.28261(19) 0.8595(4) 0.0686(12) Uani 1 d . .
H22 H 0.2012 0.2953 0.7993 0.082 Uiso 1 calc . .
C23 C 0.3355(4) 0.27235(19) 0.9191(4) 0.0680(12) Uani 1 d . .
H23 H 0.4019 0.2788 0.8993 0.082 Uiso 1 calc . .
C24 C 0.3598(5) 0.2532(2) 1.0052(4) 0.0777(14) Uani 1 d . .
C25 C 0.2596(5) 0.2428(3) 1.0287(4) 0.0903(17) Uani 1 d . .
H25 H 0.2744 0.2275 1.0871 0.108 Uiso 1 calc . .
C26 C 0.1402(5) 0.2532(2) 0.9736(4) 0.0796(14) Uani 1 d . .
C27 C 0.4918(6) 0.2433(3) 1.0712(5) 0.107(2) Uani 1 d . .
H27A H 0.5491 0.253 1.0413 0.161 Uiso 1 calc . .
H27B H 0.5019 0.2069 1.087 0.161 Uiso 1 calc . .
H27C H 0.5092 0.2635 1.1275 0.161 Uiso 1 calc . .
C28 C 0.0362(6) 0.2428(4) 1.0073(5) 0.119(3) Uani 1 d . .
H28A H 0.0056 0.2752 1.022 0.179 Uiso 1 calc . .
H28B H 0.0666 0.2214 1.0628 0.179 Uiso 1 calc . .
H28C H -0.0309 0.225 0.959 0.179 Uiso 1 calc . .
Cu1 Cu 0.09399(4) 0.50306(2) 0.95818(3) 0.04400(17) Uani 1 d . .
N1 N 0.0948(3) 0.54269(12) 0.8483(2) 0.0451(7) Uani 1 d . .
N2 N 0.0533(3) 0.55010(15) 0.6974(2) 0.0575(9) Uani 1 d . .
N3 N 0.2658(2) 0.47745(12) 0.9984(2) 0.0437(7) Uani 1 d . .
N4 N 0.4149(2) 0.42983(13) 0.9861(2) 0.0446(7) Uani 1 d . .
N5 N 0.0816(3) 0.43778(13) 0.8416(2) 0.0477(7) Uani 1 d . .
O1 O -0.0783(2) 0.51467(13) 0.92737(19) 0.0585(7) Uani 1 d . .
H1D H -0.098(5) 0.5461(9) 0.920(4) 0.088 Uiso 1 d . .
S1 S -0.03580(10) 0.28948(5) 0.81418(9) 0.0676(3) Uani 1 d . .
C29 C 0.2613(6) 0.3601(2) 0.5370(4) 0.0828(3) Uani 1 d . .
S2 S 0.21861(14) 0.39269(6) 0.62086(9) 0.0828(3) Uani 1 d . .
F1_a F 0.2542(6) 0.3147(3) 0.5232(5) 0.0828(3) Uani 0.489(4) d A 1
F2_a F 0.3848(7) 0.3759(3) 0.5636(5) 0.0828(3) Uani 0.489(4) d A 1
F3_a F 0.2065(6) 0.3863(3) 0.4508(4) 0.0828(3) Uani 0.489(4) d A 1
O01_a O 0.3296(8) 0.3816(4) 0.7095(5) 0.0828(3) Uani 0.489(4) d A 1
O02_a O 0.1081(8) 0.3857(3) 0.6156(6) 0.0828(3) Uani 0.489(4) d A 1
O003_a O 0.2493(8) 0.4462(3) 0.5924(5) 0.0828(3) Uani 0.489(4) d A 1
F1A_b F 0.2645(6) 0.3068(3) 0.5643(4) 0.0828(3) Uani 0.511(4) d A 2
F2A_b F 0.3684(6) 0.3633(3) 0.5307(4) 0.0828(3) Uani 0.511(4) d A 2
F3A_b F 0.1746(6) 0.3585(3) 0.4568(4) 0.0828(3) Uani 0.511(4) d A 2
O001_b O 0.2603(8) 0.3584(3) 0.6971(5) 0.0828(3) Uani 0.511(4) d A 2
O002_b O 0.0743(7) 0.3787(3) 0.5694(5) 0.0828(3) Uani 0.511(4) d A 2
O03_b O 0.2260(7) 0.4430(3) 0.6237(5) 0.0828(3) Uani 0.511(4) d A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 -8 0.071
-6 0 8 0.071
-4 6 -5 0.1889
4 -6 5 0.1889
-7 5 1 0.1518
4 3 -10 0.1189
-1 17 1 0.092
1 -17 -1 0.092
-5 -6 -3 0.1895
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
C2 C1 N2 132.7(5) . .
C2 C1 C6 121.2(5) . .
N2 C1 C6 106.0(4) . .
C3 C2 C1 116.1(5) . .
C3 C2 H2 122 . .
C1 C2 H2 122 . .
C2 C3 C4 123.3(5) . .
C2 C3 H3 118.3 . .
C4 C3 H3 118.3 . .
C5 C4 C3 120.0(6) . .
C5 C4 H4 120 . .
C3 C4 H4 120 . .
C4 C5 C6 118.1(5) . .
C4 C5 H5 121 . .
C6 C5 H5 121 . .
C5 C6 N1 130.4(4) . .
C5 C6 C1 121.2(4) . .
N1 C6 C1 108.4(4) . .
N1 C7 N2 112.1(4) . .
N1 C7 C9 122.8(3) . .
N2 C7 C9 125.0(4) . .
N2 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N5 C9 C7 107.8(3) . .
N5 C9 H9A 110.1 . .
C7 C9 H9A 110.1 . .
N5 C9 H9B 110.1 . .
C7 C9 H9B 110.1 . .
H9A C9 H9B 108.5 . .
N5 C10 C11 110.6(3) . .
N5 C10 H10A 109.5 . .
C11 C10 H10A 109.5 . .
N5 C10 H10B 109.5 . .
C11 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
N3 C11 N4 112.0(3) . .
N3 C11 C10 123.3(3) . .
N4 C11 C10 124.7(3) . .
C13 C12 N3 131.3(3) . .
C13 C12 C17 120.1(3) . .
N3 C12 C17 108.6(3) . .
C12 C13 C14 117.9(4) . .
C12 C13 H13 121 . .
C14 C13 H13 121 . .
C13 C14 C15 120.8(4) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C16 C15 C14 122.2(4) . .
C16 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
C15 C16 C17 116.3(4) . .
C15 C16 H16 121.9 . .
C17 C16 H16 121.9 . .
C16 C17 N4 131.8(3) . .
C16 C17 C12 122.7(4) . .
N4 C17 C12 105.5(3) . .
N4 C18 H18A 109.5 . .
N4 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N4 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N5 C19 C20 115.0(3) . .
N5 C19 H19A 108.5 . .
C20 C19 H19A 108.5 . .
N5 C19 H19B 108.5 . .
C20 C19 H19B 108.5 . .
H19A C19 H19B 107.5 . .
C19 C20 S1 112.9(3) . .
C19 C20 H20A 109 . .
S1 C20 H20A 109 . .
C19 C20 H20B 109 . .
S1 C20 H20B 109 . .
H20A C20 H20B 107.8 . .
C26 C21 C22 119.2(5) . .
C26 C21 S1 119.9(4) . .
C22 C21 S1 121.0(4) . .
C23 C22 C21 120.1(5) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C24 C23 C22 121.4(5) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C24 C25 116.6(5) . .
C23 C24 C27 121.1(5) . .
C25 C24 C27 122.3(6) . .
C26 C25 C24 124.3(6) . .
C26 C25 H25 117.9 . .
C24 C25 H25 117.9 . .
C25 C26 C21 118.2(5) . .
C25 C26 C28 120.5(6) . .
C21 C26 C28 121.3(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 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O1 Cu1 O1 79.51(13) . 3_567
O1 Cu1 N3 168.54(14) . .
O1 Cu1 N3 93.34(12) 3_567 .
O1 Cu1 N1 92.35(12) . .
O1 Cu1 N1 162.27(13) 3_567 .
N3 Cu1 N1 96.90(12) . .
O1 Cu1 N5 99.01(12) . .
O1 Cu1 N5 121.31(13) 3_567 .
N3 Cu1 N5 76.95(11) . .
N1 Cu1 N5 75.30(12) . .
O1 Cu1 Cu1 39.80(8) . 3_567
O1 Cu1 Cu1 39.71(8) 3_567 3_567
N3 Cu1 Cu1 132.43(9) . 3_567
N1 Cu1 Cu1 130.29(9) . 3_567
N5 Cu1 Cu1 116.11(8) . 3_567
C7 N1 C6 106.8(3) . .
C7 N1 Cu1 117.3(3) . .
C6 N1 Cu1 135.7(3) . .
C7 N2 C1 106.7(3) . .
C7 N2 C8 126.5(4) . .
C1 N2 C8 126.8(4) . .
C11 N3 C12 106.5(3) . .
C11 N3 Cu1 120.0(3) . .
C12 N3 Cu1 133.3(2) . .
C11 N4 C17 107.5(3) . .
C11 N4 C18 127.8(3) . .
C17 N4 C18 124.7(3) . .
C19 N5 C9 114.0(3) . .
C19 N5 C10 113.0(3) . .
C9 N5 C10 112.1(3) . .
C19 N5 Cu1 110.9(2) . .
C9 N5 Cu1 101.6(2) . .
C10 N5 Cu1 104.3(2) . .
Cu1 O1 Cu1 100.49(13) . 3_567
Cu1 O1 H1D 113(4) . .
Cu1 O1 H1D 105(4) 3_567 .
C21 S1 C20 100.3(2) . .
F3A_b C29 F2A_b 111.4(5) . .
F1_a C29 F2_a 109.7(6) . .
F1_a C29 F3_a 109.1(6) . .
F2_a C29 F3_a 100.9(6) . .
F3A_b C29 F1A_b 100.2(6) . .
F2A_b C29 F1A_b 99.3(5) . .
F1_a C29 S2 125.8(5) . .
F3A_b C29 S2 113.3(4) . .
F2A_b C29 S2 124.5(5) . .
F2_a C29 S2 100.3(4) . .
F3_a C29 S2 108.1(4) . .
F1A_b C29 S2 103.3(4) . .
O03_b S2 O001_b 127.1(5) . .
O02_a S2 O01_a 121.9(5) . .
O02_a S2 O003_a 116.6(5) . .
O01_a S2 O003_a 102.8(5) . .
O03_b S2 O002_b 106.6(5) . .
O001_b S2 O002_b 104.0(5) . .
O02_a S2 C29 115.8(4) . .
O03_b S2 C29 118.1(4) . .
O001_b S2 C29 102.0(3) . .
O01_a S2 C29 101.4(3) . .
O003_a S2 C29 93.8(4) . .
O002_b S2 C29 92.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.388(7) .
C1 N2 1.394(6) .
C1 C6 1.409(6) .
C2 C3 1.357(9) .
C2 H2 0.95 .
C3 C4 1.407(9) .
C3 H3 0.95 .
C4 C5 1.368(7) .
C4 H4 0.95 .
C5 C6 1.368(6) .
C5 H5 0.95 .
C6 N1 1.375(5) .
C7 N1 1.331(5) .
C7 N2 1.354(5) .
C7 C9 1.493(6) .
C8 N2 1.456(6) .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 N5 1.466(5) .
C9 H9A 0.99 .
C9 H9B 0.99 .
C10 N5 1.480(4) .
C10 C11 1.494(5) .
C10 H10A 0.99 .
C10 H10B 0.99 .
C11 N3 1.316(5) .
C11 N4 1.348(5) .
C12 C13 1.378(6) .
C12 N3 1.381(5) .
C12 C17 1.399(5) .
C13 C14 1.389(6) .
C13 H13 0.95 .
C14 C15 1.393(6) .
C14 H14 0.95 .
C15 C16 1.378(6) .
C15 H15 0.95 .
C16 C17 1.380(5) .
C16 H16 0.95 .
C17 N4 1.383(5) .
C18 N4 1.465(5) .
C18 H18A 0.98 .
C18 H18B 0.98 .
C18 H18C 0.98 .
C19 N5 1.460(5) .
C19 C20 1.525(6) .
C19 H19A 0.99 .
C19 H19B 0.99 .
C20 S1 1.803(5) .
C20 H20A 0.99 .
C20 H20B 0.99 .
C21 C26 1.381(7) .
C21 C22 1.389(6) .
C21 S1 1.781(5) .
C22 C23 1.387(7) .
C22 H22 0.95 .
C23 C24 1.362(8) .
C23 H23 0.95 .
C24 C25 1.377(8) .
C24 C27 1.527(8) .
C25 C26 1.367(8) .
C25 H25 0.95 .
C26 C28 1.518(8) .
C27 H27A 0.98 .
C27 H27B 0.98 .
C27 H27C 0.98 .
C28 H28A 0.98 .
C28 H28B 0.98 .
C28 H28C 0.98 .
Cu1 O1 1.913(3) .
Cu1 O1 1.917(3) 3_567
Cu1 N3 1.985(3) .
Cu1 N1 2.006(3) .
Cu1 N5 2.460(3) .
Cu1 Cu1 2.9448(10) 3_567
O1 Cu1 1.917(3) 3_567
O1 H1D 0.851(19) .
C29 F1_a 1.207(9) .
C29 F3A_b 1.286(8) .
C29 F2A_b 1.294(9) .
C29 F2_a 1.408(9) .
C29 F3_a 1.432(9) .
C29 F1A_b 1.457(10) .
C29 S2 1.780(5) .
S2 O02_a 1.277(9) .
S2 O03_b 1.319(9) .
S2 O001_b 1.425(8) .
S2 O01_a 1.533(8) .
S2 O003_a 1.551(10) .
S2 O002_b 1.618(9) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8A O03_b 0.98 2.44 3.389(9) 163.6 .
C8 H8B O002_b 0.98 2.43 3.316(9) 149.4 3_566
C9 H9B O02_a 0.99 2.54 3.484(8) 158.9 .
C10 H10B O001_b 0.99 2.62 3.260(7) 122.6 .
C18 H18B O01_a 0.98 2.55 3.507(9) 164.3 .
C20 H20A O02_a 0.99 2.61 3.441(9) 142.1 .
C22 H22 O001_b 0.95 2.56 3.404(10) 148.1 .
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
N2 C1 C2 C3 -177.7(5) . . . .
C6 C1 C2 C3 -1.0(7) . . . .
C1 C2 C3 C4 -1.3(8) . . . .
C2 C3 C4 C5 2.4(9) . . . .
C3 C4 C5 C6 -1.1(7) . . . .
C4 C5 C6 N1 178.9(4) . . . .
C4 C5 C6 C1 -1.1(6) . . . .
C2 C1 C6 C5 2.2(6) . . . .
N2 C1 C6 C5 179.8(3) . . . .
C2 C1 C6 N1 -177.8(4) . . . .
N2 C1 C6 N1 -0.3(4) . . . .
N1 C7 C9 N5 -29.4(4) . . . .
N2 C7 C9 N5 150.6(3) . . . .
N5 C10 C11 N3 -21.2(5) . . . .
N5 C10 C11 N4 160.9(3) . . . .
N3 C12 C13 C14 179.5(4) . . . .
C17 C12 C13 C14 2.0(6) . . . .
C12 C13 C14 C15 -1.0(7) . . . .
C13 C14 C15 C16 -0.9(7) . . . .
C14 C15 C16 C17 1.7(6) . . . .
C15 C16 C17 N4 -179.3(4) . . . .
C15 C16 C17 C12 -0.7(6) . . . .
C13 C12 C17 C16 -1.2(6) . . . .
N3 C12 C17 C16 -179.2(3) . . . .
C13 C12 C17 N4 177.7(4) . . . .
N3 C12 C17 N4 -0.2(4) . . . .
N5 C19 C20 S1 159.4(3) . . . .
C26 C21 C22 C23 -3.5(7) . . . .
S1 C21 C22 C23 177.6(4) . . . .
C21 C22 C23 C24 1.2(8) . . . .
C22 C23 C24 C25 2.3(8) . . . .
C22 C23 C24 C27 -178.5(5) . . . .
C23 C24 C25 C26 -3.8(10) . . . .
C27 C24 C25 C26 177.0(6) . . . .
C24 C25 C26 C21 1.5(10) . . . .
C24 C25 C26 C28 -177.0(7) . . . .
C22 C21 C26 C25 2.2(8) . . . .
S1 C21 C26 C25 -178.9(5) . . . .
C22 C21 C26 C28 -179.3(6) . . . .
S1 C21 C26 C28 -0.4(8) . . . .
N2 C7 N1 C6 1.2(4) . . . .
C9 C7 N1 C6 -178.8(3) . . . .
N2 C7 N1 Cu1 177.4(2) . . . .
C9 C7 N1 Cu1 -2.6(4) . . . .
C5 C6 N1 C7 179.4(4) . . . .
C1 C6 N1 C7 -0.5(4) . . . .
C5 C6 N1 Cu1 4.2(6) . . . .
C1 C6 N1 Cu1 -175.7(3) . . . .
N1 C7 N2 C1 -1.3(4) . . . .
C9 C7 N2 C1 178.7(3) . . . .
N1 C7 N2 C8 178.8(4) . . . .
C9 C7 N2 C8 -1.2(6) . . . .
C2 C1 N2 C7 178.1(4) . . . .
C6 C1 N2 C7 0.9(4) . . . .
C2 C1 N2 C8 -2.1(7) . . . .
C6 C1 N2 C8 -179.2(4) . . . .
N4 C11 N3 C12 -0.9(4) . . . .
C10 C11 N3 C12 -179.0(3) . . . .
N4 C11 N3 Cu1 -176.8(2) . . . .
C10 C11 N3 Cu1 5.1(5) . . . .
C13 C12 N3 C11 -177.0(4) . . . .
C17 C12 N3 C11 0.7(4) . . . .
C13 C12 N3 Cu1 -1.9(7) . . . .
C17 C12 N3 Cu1 175.8(3) . . . .
N3 C11 N4 C17 0.7(4) . . . .
C10 C11 N4 C17 178.9(4) . . . .
N3 C11 N4 C18 -179.1(4) . . . .
C10 C11 N4 C18 -0.9(6) . . . .
C16 C17 N4 C11 178.5(4) . . . .
C12 C17 N4 C11 -0.3(4) . . . .
C16 C17 N4 C18 -1.7(7) . . . .
C12 C17 N4 C18 179.5(4) . . . .
C20 C19 N5 C9 54.8(4) . . . .
C20 C19 N5 C10 -74.7(4) . . . .
C20 C19 N5 Cu1 168.7(3) . . . .
C7 C9 N5 C19 156.9(3) . . . .
C7 C9 N5 C10 -73.2(4) . . . .
C7 C9 N5 Cu1 37.6(3) . . . .
C11 C10 N5 C19 -98.3(4) . . . .
C11 C10 N5 C9 131.2(3) . . . .
C11 C10 N5 Cu1 22.1(4) . . . .
C26 C21 S1 C20 133.3(4) . . . .
C22 C21 S1 C20 -47.8(4) . . . .
C19 C20 S1 C21 -67.7(3) . . . .
F1_a C29 S2 O02_a -55.9(8) . . . .
F3A_b C29 S2 O02_a 37.7(8) . . . .
F2A_b C29 S2 O02_a 178.9(7) . . . .
F2_a C29 S2 O02_a -179.5(6) . . . .
F3_a C29 S2 O02_a 75.3(7) . . . .
F1A_b C29 S2 O02_a -69.7(6) . . . .
F1_a C29 S2 O03_b -176.4(7) . . . .
F3A_b C29 S2 O03_b -82.8(7) . . . .
F2A_b C29 S2 O03_b 58.4(7) . . . .
F2_a C29 S2 O03_b 60.0(6) . . . .
F3_a C29 S2 O03_b -45.1(7) . . . .
F1A_b C29 S2 O03_b 169.8(5) . . . .
F1_a C29 S2 O001_b 39.2(8) . . . .
F3A_b C29 S2 O001_b 132.8(7) . . . .
F2A_b C29 S2 O001_b -86.0(7) . . . .
F2_a C29 S2 O001_b -84.4(6) . . . .
F3_a C29 S2 O001_b 170.4(6) . . . .
F1A_b C29 S2 O001_b 25.4(6) . . . .
F1_a C29 S2 O01_a 78.2(8) . . . .
F3A_b C29 S2 O01_a 171.8(7) . . . .
F2A_b C29 S2 O01_a -47.0(7) . . . .
F2_a C29 S2 O01_a -45.4(6) . . . .
F3_a C29 S2 O01_a -150.5(6) . . . .
F1A_b C29 S2 O01_a 64.4(6) . . . .
F1_a C29 S2 O003_a -177.9(7) . . . .
F3A_b C29 S2 O003_a -84.3(7) . . . .
F2A_b C29 S2 O003_a 56.9(7) . . . .
F2_a C29 S2 O003_a 58.5(5) . . . .
F3_a C29 S2 O003_a -46.6(6) . . . .
F1A_b C29 S2 O003_a 168.3(5) . . . .
F1_a C29 S2 O002_b -65.8(7) . . . .
F3A_b C29 S2 O002_b 27.8(7) . . . .
F2A_b C29 S2 O002_b 169.0(6) . . . .
F2_a C29 S2 O002_b 170.6(5) . . . .
F3_a C29 S2 O002_b 65.4(6) . . . .
F1A_b C29 S2 O002_b -79.6(5) . . . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 -0.002 -0.010 1582 541 ' '
