#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:15:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180384 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/53/7205327.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_7205327
loop_
_publ_author_name
'Phan, Ngoc Hien'
'Halasz, Ivan'
'Opahle, Ingo'
'Alig, Edith'
'Fink, Lothar'
'Bats, Jan W.'
'Cong, Pham Thanh'
'Lerner, Hans-Wolfram'
'Sarkar, Biprajit'
'Wolf, Bernd'
'Jeschke, Harald O.'
'Lang, Michael'
'Valentí, Roser'
'Dinnebier, Robert'
'Wagner, Matthias'
_publ_section_title
;
 Thermally induced crystal-to-crystal transformations accompanied by
 changes in the magnetic properties of a CuII-p-hydroquinonate polymer
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              391
_journal_paper_doi               10.1039/c0ce00367k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C28 H34 Cu2 N6 O4, 2(C F3 S O3)'
_chemical_formula_sum            'C30 H34 Cu2 F6 N6 O10 S2'
_chemical_formula_weight         943.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8327(16)
_cell_length_b                   19.556(4)
_cell_length_c                   12.624(3)
_cell_measurement_reflns_used    126
_cell_measurement_temperature    164(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1915.7(7)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      164(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1415
_diffrn_reflns_av_sigmaI/netI    0.1962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23637
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         26.59
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         221
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7380
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.055P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                4256
_reflns_number_total             7380
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            C0CE00367K.TXT
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7205327
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.5691(5) 0.32613(18) 0.1275(3) 0.0542(9) Uani 1 1 d . . .
O5 O 0.6310(11) 0.3354(5) 0.0262(7) 0.074(3) Uani 1 1 d . . .
F2 F 0.8873(10) 0.3026(6) 0.2173(8) 0.110(3) Uani 1 1 d . . .
F1 F 0.6930(11) 0.2610(7) 0.3022(8) 0.132(5) Uani 1 1 d . . .
O6 O 0.4177(12) 0.2817(5) 0.1251(8) 0.075(3) Uani 1 1 d . . .
F3 F 0.7526(13) 0.2167(5) 0.1565(12) 0.132(5) Uani 1 1 d . . .
C29 C 0.726(2) 0.2748(9) 0.2048(12) 0.072(5) Uani 1 1 d . . .
O7 O 0.5683(16) 0.3858(5) 0.1881(9) 0.098(4) Uani 1 1 d . . .
S2 S 0.2764(5) 0.6280(2) 0.3363(3) 0.0679(11) Uani 1 1 d . . .
O8 O 0.2608(12) 0.6307(5) 0.4462(7) 0.077(3) Uani 1 1 d . . .
F4 F 0.3590(12) 0.7243(5) 0.2103(8) 0.103(3) Uani 1 1 d . . .
F5 F 0.5086(15) 0.7188(8) 0.3695(10) 0.167(7) Uani 1 1 d . . .
F6 F 0.2527(17) 0.7593(6) 0.3472(9) 0.134(4) Uani 1 1 d . . .
O9 O 0.419(2) 0.5839(8) 0.3128(13) 0.168(8) Uani 1 1 d . . .
C30 C 0.352(2) 0.7084(11) 0.3216(17) 0.096(7) Uani 1 1 d . . .
O10 O 0.129(2) 0.6234(10) 0.2590(11) 0.199(9) Uani 1 1 d . . .
Cu1 Cu 0.95289(14) 0.45050(6) 0.64413(10) 0.0258(4) Uani 1 1 d . . .
N4 N -0.1620(10) 0.5678(4) 0.9594(6) 0.021(2) Uani 1 1 d . . .
O1 O 0.8229(7) 0.4664(3) 0.7612(5) 0.0205(18) Uani 1 1 d . . .
N2 N 1.1118(10) 0.4287(4) 0.5322(6) 0.025(2) Uani 1 1 d . . .
C26 C -0.0568(13) 0.6523(6) 0.6783(9) 0.029(3) Uani 1 1 d . . .
H26A H 0.0529 0.6390 0.6612 0.035 Uiso 1 1 calc R . .
C23 C 1.0069(14) 0.3436(6) 0.8059(11) 0.043(3) Uani 1 1 d . . .
H23A H 0.9041 0.3610 0.8279 0.051 Uiso 1 1 calc R . .
N1 N 0.7988(10) 0.5122(4) 0.5499(7) 0.024(2) Uani 1 1 d U . .
N3 N 0.1641(10) 0.4952(4) 0.9485(7) 0.027(2) Uani 1 1 d U . .
C8 C 0.8584(13) 0.5372(7) 0.4492(9) 0.043(3) Uani 1 1 d . . .
H8A H 0.9576 0.5684 0.4672 0.051 Uiso 1 1 calc R . .
H8B H 0.7644 0.5631 0.4067 0.051 Uiso 1 1 calc R . .
C16 C 0.1229(13) 0.4804(7) 1.0553(11) 0.054(4) Uani 1 1 d . . .
H16A H 0.1494 0.5211 1.1014 0.065 Uiso 1 1 calc R . .
H16B H 0.1961 0.4422 1.0866 0.065 Uiso 1 1 calc R . .
C1 C 0.6519(11) 0.4804(5) 0.7515(8) 0.017(2) Uani 1 1 d U . .
C7 C 0.6498(11) 0.5352(5) 0.5690(8) 0.025(3) Uani 1 1 d . . .
H7A H 0.5898 0.5656 0.5183 0.029 Uiso 1 1 calc R . .
O4 O -0.1062(8) 0.6263(4) 0.7597(6) 0.0321(19) Uani 1 1 d . . .
O2 O 1.0571(9) 0.3707(4) 0.7260(6) 0.043(2) Uani 1 1 d . . .
C6 C 0.5615(10) 0.4632(5) 0.8339(7) 0.017(2) Uani 1 1 d U . .
H6A H 0.6165 0.4371 0.8923 0.021 Uiso 1 1 calc R . .
C15 C 0.3119(11) 0.4719(5) 0.9269(8) 0.022(3) Uani 1 1 d . . .
H15A H 0.3753 0.4441 0.9801 0.027 Uiso 1 1 calc R . .
C4 C 0.3044(11) 0.5187(5) 0.7468(8) 0.018(2) Uani 1 1 d U . .
N6 N -0.1437(11) 0.6956(5) 0.6164(8) 0.043(3) Uani 1 1 d . . .
C22 C -0.2772(13) 0.6168(7) 0.9399(9) 0.040(3) Uani 1 1 d . . .
H22A H -0.2720 0.6459 0.8801 0.048 Uiso 1 1 calc R . .
C2 C 0.5680(11) 0.5175(5) 0.6633(7) 0.015(2) Uani 1 1 d U . .
C5 C 0.3882(10) 0.4837(5) 0.8329(8) 0.018(2) Uani 1 1 d . . .
N5 N 1.0821(13) 0.2945(5) 0.8608(9) 0.054(3) Uani 1 1 d . . .
C20 C -0.4219(14) 0.5842(6) 1.0863(10) 0.045(3) Uani 1 1 d . . .
H20A H -0.5103 0.5909 1.1298 0.054 Uiso 1 1 calc R . .
C3 C 0.3949(10) 0.5368(5) 0.6604(7) 0.021(2) Uani 1 1 d . . .
H3A H 0.3386 0.5618 0.6012 0.026 Uiso 1 1 calc R . .
C10 C 1.0830(12) 0.4449(7) 0.4288(8) 0.040(3) Uani 1 1 d . . .
C21 C -0.4075(13) 0.6276(6) 1.0043(9) 0.035(3) Uani 1 1 d . . .
H21A H -0.4847 0.6650 0.9905 0.042 Uiso 1 1 calc R . .
C12 C 1.3655(16) 0.4040(7) 0.4018(13) 0.058(4) Uani 1 1 d . . .
H12A H 1.4541 0.3974 0.3584 0.069 Uiso 1 1 calc R . .
C13 C 1.3882(14) 0.3836(6) 0.5062(11) 0.040(3) Uani 1 1 d . . .
H13A H 1.4906 0.3605 0.5352 0.048 Uiso 1 1 calc R . .
C18 C -0.1793(15) 0.5218(6) 1.0363(10) 0.043(3) Uani 1 1 d . . .
C19 C -0.3106(13) 0.5313(6) 1.1063(9) 0.047(3) Uani 1 1 d . . .
H19A H -0.3181 0.5012 1.1645 0.056 Uiso 1 1 calc R . .
C14 C 1.2617(14) 0.3968(6) 0.5691(10) 0.039(3) Uani 1 1 d . . .
H14A H 1.2804 0.3830 0.6418 0.047 Uiso 1 1 calc R . .
C27 C -0.3224(16) 0.7190(8) 0.6384(13) 0.070(5) Uani 1 1 d . . .
H27A H -0.3811 0.6809 0.6688 0.105 Uiso 1 1 calc R . .
H27B H -0.3903 0.7338 0.5714 0.105 Uiso 1 1 calc R . .
H27C H -0.3099 0.7571 0.6892 0.105 Uiso 1 1 calc R . .
C28 C -0.0754(17) 0.7293(7) 0.5258(11) 0.061(4) Uani 1 1 d . . .
H28A H -0.0751 0.7790 0.5360 0.092 Uiso 1 1 calc R . .
H28B H -0.1483 0.7177 0.4588 0.092 Uiso 1 1 calc R . .
H28C H 0.0425 0.7135 0.5225 0.092 Uiso 1 1 calc R . .
C25 C 1.0130(18) 0.2620(8) 0.9527(11) 0.074(5) Uani 1 1 d . . .
H25A H 1.0878 0.2731 1.0191 0.111 Uiso 1 1 calc R . .
H25B H 1.0092 0.2122 0.9429 0.111 Uiso 1 1 calc R . .
H25C H 0.8965 0.2791 0.9566 0.111 Uiso 1 1 calc R . .
C9 C 0.9111(14) 0.4780(7) 0.3838(9) 0.052(3) Uani 1 1 d . . .
H9A H 0.9192 0.4944 0.3104 0.063 Uiso 1 1 calc R . .
H9B H 0.8198 0.4427 0.3787 0.063 Uiso 1 1 calc R . .
C17 C -0.0633(12) 0.4616(6) 1.0537(8) 0.040(3) Uani 1 1 d . . .
H17A H -0.0962 0.4279 0.9961 0.048 Uiso 1 1 calc R . .
H17B H -0.0787 0.4398 1.1225 0.048 Uiso 1 1 calc R . .
C11 C 1.2075(16) 0.4352(6) 0.3591(11) 0.061(4) Uani 1 1 d . . .
H11A H 1.1862 0.4491 0.2864 0.073 Uiso 1 1 calc R . .
C24 C 1.2490(17) 0.2679(8) 0.8354(13) 0.093(7) Uani 1 1 d . . .
H24A H 1.2851 0.2944 0.7764 0.140 Uiso 1 1 calc R . .
H24B H 1.2361 0.2197 0.8146 0.140 Uiso 1 1 calc R . .
H24C H 1.3362 0.2721 0.8985 0.140 Uiso 1 1 calc R . .
Cu2 Cu 0.00460(14) 0.54938(6) 0.84928(10) 0.0252(3) Uani 1 1 d . . .
O3 O 0.1354(7) 0.5331(3) 0.7337(5) 0.0244(18) 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 0.0033 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'
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'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 '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
O7 S1 O5 114.2(6) . . ?
O7 S1 O6 116.3(6) . . ?
O5 S1 O6 115.1(6) . . ?
O7 S1 C29 103.0(9) . . ?
O5 S1 C29 105.6(7) . . ?
O6 S1 C29 100.0(7) . . ?
F1 C29 F3 108.5(15) . . ?
F1 C29 F2 105.6(11) . . ?
F3 C29 F2 101.2(15) . . ?
F1 C29 S1 115.0(13) . . ?
F3 C29 S1 112.0(11) . . ?
F2 C29 S1 113.5(11) . . ?
O8 S2 O10 120.7(9) . . ?
O8 S2 O9 113.0(8) . . ?
O10 S2 O9 113.3(12) . . ?
O8 S2 C30 98.7(8) . . ?
O10 S2 C30 104.4(10) . . ?
O9 S2 C30 103.5(9) . . ?
F5 C30 F6 108.4(16) . . ?
F5 C30 F4 105.1(14) . . ?
F6 C30 F4 100.1(18) . . ?
F5 C30 S2 114.4(18) . . ?
F6 C30 S2 116.0(12) . . ?
F4 C30 S2 111.4(12) . . ?
O1 Cu1 N1 91.1(3) . . ?
O1 Cu1 O2 87.2(3) . . ?
N1 Cu1 O2 164.5(3) . . ?
O1 Cu1 N2 173.5(3) . . ?
N1 Cu1 N2 95.2(3) . . ?
O2 Cu1 N2 87.1(3) . . ?
O1 Cu1 O3 82.5(3) . 1_655 ?
N1 Cu1 O3 98.7(3) . 1_655 ?
O2 Cu1 O3 96.3(3) . 1_655 ?
N2 Cu1 O3 95.1(3) . 1_655 ?
C22 N4 C18 119.2(10) . . ?
C22 N4 Cu2 118.8(7) . . ?
C18 N4 Cu2 120.4(7) . . ?
C1 O1 Cu1 125.5(6) . . ?
C1 O1 Cu2 115.6(5) . 1_655 ?
Cu1 O1 Cu2 97.2(2) . 1_655 ?
C10 N2 C14 118.0(9) . . ?
C10 N2 Cu1 126.0(7) . . ?
C14 N2 Cu1 116.0(7) . . ?
O4 C26 N6 124.7(10) . . ?
O2 C23 N5 125.6(11) . . ?
C7 N1 C8 115.8(8) . . ?
C7 N1 Cu1 125.9(7) . . ?
C8 N1 Cu1 118.3(6) . . ?
C15 N3 C16 116.0(8) . . ?
C15 N3 Cu2 124.2(7) . . ?
C16 N3 Cu2 119.8(7) . . ?
N1 C8 C9 110.8(10) . . ?
N3 C16 C17 111.9(10) . . ?
O1 C1 C6 119.0(8) . . ?
O1 C1 C2 121.5(8) . . ?
C6 C1 C2 119.2(8) . . ?
N1 C7 C2 124.7(9) . . ?
C26 O4 Cu2 127.4(7) . . ?
C23 O2 Cu1 127.0(7) . . ?
C1 C6 C5 121.0(8) . . ?
N3 C15 C5 127.2(9) . . ?
O3 C4 C5 124.0(8) . . ?
O3 C4 C3 116.0(8) . . ?
C5 C4 C3 119.7(8) . . ?
C26 N6 C28 123.1(9) . . ?
C26 N6 C27 120.5(10) . . ?
C28 N6 C27 116.3(10) . . ?
N4 C22 C21 122.3(12) . . ?
C3 C2 C1 120.2(9) . . ?
C3 C2 C7 116.2(8) . . ?
C1 C2 C7 123.5(8) . . ?
C4 C5 C6 120.2(9) . . ?
C4 C5 C15 122.2(8) . . ?
C6 C5 C15 117.4(8) . . ?
C23 N5 C24 120.1(10) . . ?
C23 N5 C25 123.6(10) . . ?
C24 N5 C25 116.4(9) . . ?
C19 C20 C21 120.1(11) . . ?
C2 C3 C4 119.5(8) . . ?
N2 C10 C11 122.7(10) . . ?
N2 C10 C9 119.2(9) . . ?
C11 C10 C9 118.1(10) . . ?
C20 C21 C22 119.4(11) . . ?
C13 C12 C11 119.0(11) . . ?
C12 C13 C14 119.5(12) . . ?
N4 C18 C19 120.2(10) . . ?
N4 C18 C17 121.1(10) . . ?
C19 C18 C17 118.7(10) . . ?
C20 C19 C18 118.3(11) . . ?
N2 C14 C13 123.2(12) . . ?
C8 C9 C10 114.3(9) . . ?
C18 C17 C16 112.4(10) . . ?
C10 C11 C12 117.4(11) . . ?
O3 Cu2 N3 92.1(3) . . ?
O3 Cu2 O4 86.0(3) . . ?
N3 Cu2 O4 163.0(3) . . ?
O3 Cu2 N4 173.0(3) . . ?
N3 Cu2 N4 94.0(3) . . ?
O4 Cu2 N4 89.1(3) . . ?
O3 Cu2 O1 82.9(3) . 1_455 ?
N3 Cu2 O1 102.9(3) . 1_455 ?
O4 Cu2 O1 93.7(2) . 1_455 ?
N4 Cu2 O1 92.4(3) . 1_455 ?
C4 O3 Cu2 124.1(6) . . ?
C4 O3 Cu1 116.2(6) . 1_455 ?
Cu2 O3 Cu1 97.3(3) . 1_455 ?
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
S1 O7 1.396(10) . ?
S1 O5 1.438(8) . ?
S1 O6 1.468(9) . ?
S1 C29 1.772(16) . ?
F2 C29 1.366(16) . ?
F1 C29 1.317(17) . ?
F3 C29 1.321(19) . ?
S2 O8 1.410(9) . ?
S2 O10 1.409(11) . ?
S2 O9 1.472(13) . ?
S2 C30 1.70(2) . ?
F4 C30 1.45(2) . ?
F5 C30 1.305(19) . ?
F6 C30 1.331(19) . ?
Cu1 O1 1.931(6) . ?
Cu1 N1 1.984(8) . ?
Cu1 O2 1.985(8) . ?
Cu1 N2 2.051(8) . ?
Cu1 O3 2.343(7) 1_655 ?
N4 C22 1.317(13) . ?
N4 C18 1.343(13) . ?
N4 Cu2 2.063(8) . ?
O1 C1 1.356(10) . ?
O1 Cu2 2.338(7) 1_655 ?
N2 C10 1.332(12) . ?
N2 C14 1.354(14) . ?
C26 O4 1.254(12) . ?
C26 N6 1.283(13) . ?
C23 O2 1.249(13) . ?
C23 N5 1.280(14) . ?
N1 C7 1.304(11) . ?
N1 C8 1.495(12) . ?
N3 C15 1.307(11) . ?
N3 C16 1.457(14) . ?
N3 Cu2 1.956(9) . ?
C8 C9 1.512(15) . ?
C16 C17 1.502(13) . ?
C1 C6 1.378(12) . ?
C1 C2 1.413(13) . ?
C7 C2 1.468(13) . ?
O4 Cu2 2.006(7) . ?
C6 C5 1.414(12) . ?
C15 C5 1.418(13) . ?
C4 O3 1.341(10) . ?
C4 C5 1.373(13) . ?
C4 C3 1.424(12) . ?
N6 C28 1.482(15) . ?
N6 C27 1.533(14) . ?
C22 C21 1.405(14) . ?
C2 C3 1.403(12) . ?
N5 C24 1.481(14) . ?
N5 C25 1.488(14) . ?
C20 C19 1.354(15) . ?
C20 C21 1.355(16) . ?
C10 C11 1.412(14) . ?
C10 C9 1.532(14) . ?
C12 C13 1.365(18) . ?
C12 C11 1.419(17) . ?
C13 C14 1.375(14) . ?
C18 C19 1.456(14) . ?
C18 C17 1.485(15) . ?
Cu2 O3 1.920(7) . ?
Cu2 O1 2.338(7) 1_455 ?
O3 Cu1 2.343(7) 1_455 ?
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
O7 S1 C29 F1 59.3(13) . . . . ?
O5 S1 C29 F1 179.3(12) . . . . ?
O6 S1 C29 F1 -60.9(14) . . . . ?
O7 S1 C29 F3 -176.3(12) . . . . ?
O5 S1 C29 F3 -56.2(13) . . . . ?
O6 S1 C29 F3 63.6(13) . . . . ?
O7 S1 C29 F2 -62.5(14) . . . . ?
O5 S1 C29 F2 57.6(14) . . . . ?
O6 S1 C29 F2 177.4(12) . . . . ?
O8 S2 C30 F5 69.0(14) . . . . ?
O10 S2 C30 F5 -166.1(15) . . . . ?
O9 S2 C30 F5 -47.3(16) . . . . ?
O8 S2 C30 F6 -58.3(17) . . . . ?
O10 S2 C30 F6 66.6(19) . . . . ?
O9 S2 C30 F6 -174.7(17) . . . . ?
O8 S2 C30 F4 -171.9(11) . . . . ?
O10 S2 C30 F4 -47.0(15) . . . . ?
O9 S2 C30 F4 71.7(15) . . . . ?
N1 Cu1 O1 C1 30.5(7) . . . . ?
O2 Cu1 O1 C1 -134.1(7) . . . . ?
N2 Cu1 O1 C1 -162(3) . . . . ?
O3 Cu1 O1 C1 129.2(7) 1_655 . . . ?
N1 Cu1 O1 Cu2 -98.2(3) . . . 1_655 ?
O2 Cu1 O1 Cu2 97.2(3) . . . 1_655 ?
N2 Cu1 O1 Cu2 69(3) . . . 1_655 ?
O3 Cu1 O1 Cu2 0.4(3) 1_655 . . 1_655 ?
O1 Cu1 N2 C10 -177(2) . . . . ?
N1 Cu1 N2 C10 -10.2(9) . . . . ?
O2 Cu1 N2 C10 154.5(9) . . . . ?
O3 Cu1 N2 C10 -109.4(9) 1_655 . . . ?
O1 Cu1 N2 C14 0(3) . . . . ?
N1 Cu1 N2 C14 167.6(8) . . . . ?
O2 Cu1 N2 C14 -27.8(8) . . . . ?
O3 Cu1 N2 C14 68.3(7) 1_655 . . . ?
O1 Cu1 N1 C7 -13.6(8) . . . . ?
O2 Cu1 N1 C7 69.9(16) . . . . ?
N2 Cu1 N1 C7 167.9(8) . . . . ?
O3 Cu1 N1 C7 -96.2(8) 1_655 . . . ?
O1 Cu1 N1 C8 164.2(8) . . . . ?
O2 Cu1 N1 C8 -112.3(13) . . . . ?
N2 Cu1 N1 C8 -14.4(8) . . . . ?
O3 Cu1 N1 C8 81.6(8) 1_655 . . . ?
C7 N1 C8 C9 -128.9(10) . . . . ?
Cu1 N1 C8 C9 53.1(11) . . . . ?
C15 N3 C16 C17 -139.6(10) . . . . ?
Cu2 N3 C16 C17 42.2(13) . . . . ?
Cu1 O1 C1 C6 153.2(7) . . . . ?
Cu2 O1 C1 C6 -85.9(9) 1_655 . . . ?
Cu1 O1 C1 C2 -32.4(12) . . . . ?
Cu2 O1 C1 C2 88.5(9) 1_655 . . . ?
C8 N1 C7 C2 -179.7(9) . . . . ?
Cu1 N1 C7 C2 -1.8(14) . . . . ?
N6 C26 O4 Cu2 170.9(9) . . . . ?
N5 C23 O2 Cu1 -175.9(10) . . . . ?
O1 Cu1 O2 C23 13.2(10) . . . . ?
N1 Cu1 O2 C23 -70.9(17) . . . . ?
N2 Cu1 O2 C23 -169.9(10) . . . . ?
O3 Cu1 O2 C23 95.3(10) 1_655 . . . ?
O1 C1 C6 C5 172.7(8) . . . . ?
C2 C1 C6 C5 -1.8(13) . . . . ?
C16 N3 C15 C5 -174.7(10) . . . . ?
Cu2 N3 C15 C5 3.3(15) . . . . ?
O4 C26 N6 C28 175.1(11) . . . . ?
O4 C26 N6 C27 -0.5(19) . . . . ?
C18 N4 C22 C21 7.2(16) . . . . ?
Cu2 N4 C22 C21 172.7(8) . . . . ?
O1 C1 C2 C3 -173.9(8) . . . . ?
C6 C1 C2 C3 0.4(13) . . . . ?
O1 C1 C2 C7 9.0(14) . . . . ?
C6 C1 C2 C7 -176.6(9) . . . . ?
N1 C7 C2 C3 -168.5(9) . . . . ?
N1 C7 C2 C1 8.7(15) . . . . ?
O3 C4 C5 C6 172.0(8) . . . . ?
C3 C4 C5 C6 -2.7(14) . . . . ?
O3 C4 C5 C15 -13.6(16) . . . . ?
C3 C4 C5 C15 171.7(9) . . . . ?
C1 C6 C5 C4 3.0(14) . . . . ?
C1 C6 C5 C15 -171.6(9) . . . . ?
N3 C15 C5 C4 -4.9(17) . . . . ?
N3 C15 C5 C6 169.6(10) . . . . ?
O2 C23 N5 C24 4(2) . . . . ?
O2 C23 N5 C25 -177.2(13) . . . . ?
C1 C2 C3 C4 -0.1(14) . . . . ?
C7 C2 C3 C4 177.1(9) . . . . ?
O3 C4 C3 C2 -173.8(8) . . . . ?
C5 C4 C3 C2 1.3(14) . . . . ?
C14 N2 C10 C11 -5.3(17) . . . . ?
Cu1 N2 C10 C11 172.4(9) . . . . ?
C14 N2 C10 C9 177.3(10) . . . . ?
Cu1 N2 C10 C9 -5.0(15) . . . . ?
C19 C20 C21 C22 0.6(17) . . . . ?
N4 C22 C21 C20 -3.5(17) . . . . ?
C11 C12 C13 C14 -3.3(19) . . . . ?
C22 N4 C18 C19 -7.9(16) . . . . ?
Cu2 N4 C18 C19 -173.1(8) . . . . ?
C22 N4 C18 C17 173.6(10) . . . . ?
Cu2 N4 C18 C17 8.5(15) . . . . ?
C21 C20 C19 C18 -1.3(18) . . . . ?
N4 C18 C19 C20 5.0(17) . . . . ?
C17 C18 C19 C20 -176.5(11) . . . . ?
C10 N2 C14 C13 3.3(16) . . . . ?
Cu1 N2 C14 C13 -174.6(9) . . . . ?
C12 C13 C14 N2 1.0(18) . . . . ?
N1 C8 C9 C10 -73.6(12) . . . . ?
N2 C10 C9 C8 48.0(15) . . . . ?
C11 C10 C9 C8 -129.6(11) . . . . ?
N4 C18 C17 C16 46.5(15) . . . . ?
C19 C18 C17 C16 -132.0(11) . . . . ?
N3 C16 C17 C18 -74.5(13) . . . . ?
N2 C10 C11 C12 3.0(19) . . . . ?
C9 C10 C11 C12 -179.6(11) . . . . ?
C13 C12 C11 C10 1.5(19) . . . . ?
C15 N3 Cu2 O3 9.2(8) . . . . ?
C16 N3 Cu2 O3 -172.8(8) . . . . ?
C15 N3 Cu2 O4 -74.0(15) . . . . ?
C16 N3 Cu2 O4 104.0(13) . . . . ?
C15 N3 Cu2 N4 -174.2(8) . . . . ?
C16 N3 Cu2 N4 3.7(9) . . . . ?
C15 N3 Cu2 O1 92.4(8) . . . 1_455 ?
C16 N3 Cu2 O1 -89.6(9) . . . 1_455 ?
C26 O4 Cu2 O3 -13.8(9) . . . . ?
C26 O4 Cu2 N3 70.3(15) . . . . ?
C26 O4 Cu2 N4 171.3(9) . . . . ?
C26 O4 Cu2 O1 -96.4(9) . . . 1_455 ?
C22 N4 Cu2 O3 -45(3) . . . . ?
C18 N4 Cu2 O3 120(3) . . . . ?
C22 N4 Cu2 N3 164.3(8) . . . . ?
C18 N4 Cu2 N3 -30.4(8) . . . . ?
C22 N4 Cu2 O4 1.1(8) . . . . ?
C18 N4 Cu2 O4 166.3(8) . . . . ?
C22 N4 Cu2 O1 -92.6(8) . . . 1_455 ?
C18 N4 Cu2 O1 72.7(8) . . . 1_455 ?
C5 C4 O3 Cu2 31.5(13) . . . . ?
C3 C4 O3 Cu2 -153.7(7) . . . . ?
C5 C4 O3 Cu1 -88.9(10) . . . 1_455 ?
C3 C4 O3 Cu1 85.9(9) . . . 1_455 ?
N3 Cu2 O3 C4 -25.6(7) . . . . ?
O4 Cu2 O3 C4 137.5(7) . . . . ?
N4 Cu2 O3 C4 -176(2) . . . . ?
O1 Cu2 O3 C4 -128.3(7) 1_455 . . . ?
N3 Cu2 O3 Cu1 103.2(3) . . . 1_455 ?
O4 Cu2 O3 Cu1 -93.8(3) . . . 1_455 ?
N4 Cu2 O3 Cu1 -48(3) . . . 1_455 ?
O1 Cu2 O3 Cu1 0.4(3) 1_455 . . 1_455 ?
