#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/66/1556621.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_1556621
loop_
_publ_author_name
'Strassl, F.'
'Hoffmann, A.'
'Grimm-Lebsanft, B.'
'Rukser, D.'
'Biebl, F.'
'Tran, M.A.'
'Metz, F.'
'Rubhausen, M.'
'Herres-Pawlis, S.'
_publ_section_title
;
 Fluorescent Bis(guanidine) Copper Complexes as Precursors for
 Hydroxylation Catalysis
;
_journal_name_full               Inorganics
_journal_page_first              114
_journal_paper_doi               10.3390/inorganics6040114
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C34 H52 Cu2 N12, 2(C F3 O3 S)'
_chemical_formula_sum            'C36 H52 Cu2 F6 N12 O6 S2'
_chemical_formula_weight         1054.10
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                112.944(2)
_cell_angle_beta                 96.288(2)
_cell_angle_gamma                112.879(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8689(18)
_cell_length_b                   14.0995(18)
_cell_length_c                   14.6916(19)
_cell_measurement_reflns_used    4699
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.59
_cell_volume                     2319.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33606
_diffrn_reflns_theta_full        28.89
_diffrn_reflns_theta_max         28.89
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.7803
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         12115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0452P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                8955
_reflns_number_total             12115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C5.cif
_cod_data_source_block           u16_01
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1556621
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74223(2) 0.62103(3) 0.33710(2) 0.01611(8) Uani 1 1 d . . .
F1 F 0.47236(14) 0.99563(15) 0.35628(14) 0.0424(4) Uani 1 1 d . . .
O1 O 0.26438(15) 0.88785(16) 0.18984(14) 0.0263(4) Uani 1 1 d . . .
S1 S 0.31381(5) 0.81477(6) 0.18925(5) 0.02438(14) Uani 1 1 d . . .
N1 N 0.94118(16) 0.77276(18) 0.28030(15) 0.0202(4) Uani 1 1 d . . .
C1 C 0.9306(2) 0.8441(2) 0.37829(19) 0.0249(6) Uani 1 1 d . . .
H1A H 0.8619 0.8480 0.3647 0.037 Uiso 1 1 calc R . .
H1B H 0.9930 0.9231 0.4115 0.037 Uiso 1 1 calc R . .
H1C H 0.9300 0.8091 0.4243 0.037 Uiso 1 1 calc R . .
Cu2 Cu 0.69851(2) 0.39341(2) 0.23335(2) 0.01619(8) Uani 1 1 d . . .
F2 F 0.44945(17) 0.82929(17) 0.33980(15) 0.0568(6) Uani 1 1 d . . .
O2 O 0.39253(17) 0.8171(2) 0.13358(17) 0.0411(5) Uani 1 1 d . . .
S2 S 0.90991(5) 0.12783(6) 0.32247(5) 0.02375(14) Uani 1 1 d . . .
N2 N 0.88497(17) 0.65148(19) 0.10926(16) 0.0235(5) Uani 1 1 d . . .
C2 C 1.0241(2) 0.8322(3) 0.2412(2) 0.0371(7) Uani 1 1 d . . .
H2A H 1.0994 0.8651 0.2866 0.045 Uiso 1 1 calc R . .
H2B H 1.0143 0.8955 0.2348 0.045 Uiso 1 1 calc R . .
N3 N 0.76283(15) 0.61521(17) 0.21055(14) 0.0161(4) Uani 1 1 d . . .
F3 F 0.33444(15) 0.89031(15) 0.38837(13) 0.0418(4) Uani 1 1 d . . .
O3 O 0.23857(17) 0.70076(17) 0.17330(16) 0.0379(5) Uani 1 1 d . . .
C3 C 1.0013(2) 0.7348(3) 0.1366(2) 0.0410(8) Uani 1 1 d . . .
H3A H 1.0134 0.7635 0.0850 0.049 Uiso 1 1 calc R . .
H3B H 1.0489 0.6984 0.1406 0.049 Uiso 1 1 calc R . .
N4 N 0.54947(15) 0.33281(17) 0.16220(15) 0.0156(4) Uani 1 1 d . . .
F4 F 0.70590(16) 0.0686(2) 0.3173(2) 0.0720(7) Uani 1 1 d . . .
O4 O 0.92963(19) 0.24725(18) 0.37009(18) 0.0469(6) Uani 1 1 d . . .
C5 C 0.85653(19) 0.6747(2) 0.19989(18) 0.0179(5) Uani 1 1 d . . .
F5 F 0.80429(17) 0.08448(18) 0.45094(14) 0.0643(6) Uani 1 1 d . . .
O5 O 0.87827(18) 0.0721(2) 0.21187(15) 0.0461(6) Uani 1 1 d . . .
N5 N 0.49606(16) 0.13782(17) 0.12483(15) 0.0184(4) Uani 1 1 d . . .
C6 C 0.66742(19) 0.5264(2) 0.11651(18) 0.0183(5) Uani 1 1 d . . .
H6A H 0.6721 0.4527 0.0861 0.022 Uiso 1 1 calc R . .
H6B H 0.6678 0.5540 0.0640 0.022 Uiso 1 1 calc R . .
F6 F 0.75093(15) -0.06275(14) 0.30393(13) 0.0429(4) Uani 1 1 d . . .
O6 O 0.99096(18) 0.1097(2) 0.3712(2) 0.0544(7) Uani 1 1 d . . .
N6 N 0.39226(16) 0.16594(17) 0.02202(16) 0.0205(4) Uani 1 1 d . . .
C7 C 0.56292(18) 0.5051(2) 0.14512(17) 0.0152(5) Uani 1 1 d . . .
N7 N 0.91087(16) 0.36883(18) 0.16877(15) 0.0190(4) Uani 1 1 d . . .
C8 C 0.5183(2) 0.5796(2) 0.15156(18) 0.0210(5) Uani 1 1 d . . .
H8 H 0.5559 0.6435 0.1390 0.025 Uiso 1 1 calc R . .
N8 N 1.03739(15) 0.52541(17) 0.31524(15) 0.0168(4) Uani 1 1 d . . .
C9 C 0.4216(2) 0.5644(2) 0.17552(19) 0.0243(6) Uani 1 1 d . . .
H9 H 0.3923 0.6158 0.1781 0.029 Uiso 1 1 calc R . .
N9 N 0.84752(15) 0.45672(17) 0.30457(15) 0.0152(4) Uani 1 1 d . . .
C10 C 0.3683(2) 0.4722(2) 0.1958(2) 0.0249(6) Uani 1 1 d . . .
H10 H 0.3017 0.4601 0.2124 0.030 Uiso 1 1 calc R . .
N10 N 0.72665(15) 0.62903(17) 0.46590(15) 0.0159(4) Uani 1 1 d . . .
C11 C 0.4115(2) 0.3982(2) 0.1921(2) 0.0220(5) Uani 1 1 d . . .
H11 H 0.3752 0.3368 0.2081 0.026 Uiso 1 1 calc R . .
N11 N 0.70436(17) 0.79789(18) 0.52308(16) 0.0215(4) Uani 1 1 d . . .
C12 C 0.50788(18) 0.4120(2) 0.16502(17) 0.0154(5) Uani 1 1 d . . .
N12 N 0.75136(16) 0.75277(18) 0.64443(15) 0.0196(4) Uani 1 1 d . . .
C13 C 0.48244(18) 0.2193(2) 0.10559(18) 0.0156(5) Uani 1 1 d . . .
C14 C 0.3988(2) 0.0240(2) 0.0612(2) 0.0237(5) Uani 1 1 d . . .
H14A H 0.3458 0.0078 0.1001 0.028 Uiso 1 1 calc R . .
H14B H 0.4189 -0.0397 0.0360 0.028 Uiso 1 1 calc R . .
C15 C 0.3529(2) 0.0397(2) -0.0273(2) 0.0262(6) Uani 1 1 d . . .
H15A H 0.3822 0.0143 -0.0857 0.031 Uiso 1 1 calc R . .
H15B H 0.2716 -0.0041 -0.0528 0.031 Uiso 1 1 calc R . .
C16 C 0.5515(2) 0.1650(2) 0.2290(2) 0.0261(6) Uani 1 1 d . . .
H16A H 0.5294 0.0925 0.2339 0.039 Uiso 1 1 calc R . .
H16B H 0.5311 0.2166 0.2804 0.039 Uiso 1 1 calc R . .
H16C H 0.6314 0.2040 0.2426 0.039 Uiso 1 1 calc R . .
C17 C 0.3819(2) 0.2124(2) -0.0495(2) 0.0271(6) Uani 1 1 d . . .
H17A H 0.4429 0.2224 -0.0790 0.041 Uiso 1 1 calc R . .
H17B H 0.3837 0.2881 -0.0120 0.041 Uiso 1 1 calc R . .
H17C H 0.3120 0.1579 -0.1056 0.041 Uiso 1 1 calc R . .
C18 C 0.8108(2) 0.2579(2) 0.1151(2) 0.0254(6) Uani 1 1 d . . .
H18A H 0.7479 0.2715 0.1013 0.038 Uiso 1 1 calc R . .
H18B H 0.8006 0.2191 0.1586 0.038 Uiso 1 1 calc R . .
H18C H 0.8163 0.2083 0.0493 0.038 Uiso 1 1 calc R . .
C19 C 1.0143(2) 0.3637(2) 0.1689(2) 0.0254(6) Uani 1 1 d . . .
H19A H 1.0241 0.3411 0.0992 0.030 Uiso 1 1 calc R . .
H19B H 1.0184 0.3084 0.1929 0.030 Uiso 1 1 calc R . .
C24 C 0.78122(19) 0.4791(2) 0.45409(17) 0.0163(5) Uani 1 1 d . . .
C25 C 0.7588(2) 0.3769(2) 0.46086(18) 0.0213(5) Uani 1 1 d . . .
H25 H 0.8026 0.3396 0.4403 0.026 Uiso 1 1 calc R . .
C26 C 0.6744(2) 0.3290(2) 0.49675(19) 0.0244(6) Uani 1 1 d . . .
H26 H 0.6599 0.2590 0.5001 0.029 Uiso 1 1 calc R . .
C27 C 0.6109(2) 0.3839(2) 0.52800(19) 0.0235(5) Uani 1 1 d . . .
H27 H 0.5545 0.3530 0.5553 0.028 Uiso 1 1 calc R . .
C28 C 0.6297(2) 0.4834(2) 0.51954(19) 0.0210(5) Uani 1 1 d . . .
H28 H 0.5848 0.5194 0.5396 0.025 Uiso 1 1 calc R . .
C29 C 0.71397(19) 0.5315(2) 0.48185(17) 0.0150(5) Uani 1 1 d . . .
C30 C 0.72759(18) 0.7208(2) 0.54092(18) 0.0163(5) Uani 1 1 d . . .
C31 C 0.6440(2) 0.7740(2) 0.4232(2) 0.0263(6) Uani 1 1 d . . .
H31A H 0.6958 0.8051 0.3893 0.039 Uiso 1 1 calc R . .
H31B H 0.5964 0.8111 0.4330 0.039 Uiso 1 1 calc R . .
H31C H 0.5988 0.6894 0.3795 0.039 Uiso 1 1 calc R . .
C32 C 0.6968(2) 0.8796(2) 0.6176(2) 0.0280(6) Uani 1 1 d . . .
H32A H 0.6192 0.8574 0.6157 0.034 Uiso 1 1 calc R . .
H32B H 0.7337 0.9605 0.6280 0.034 Uiso 1 1 calc R . .
C33 C 0.7566(2) 0.8668(2) 0.7017(2) 0.0291(6) Uani 1 1 d . . .
H33A H 0.8337 0.9297 0.7352 0.035 Uiso 1 1 calc R . .
H33B H 0.7191 0.8681 0.7554 0.035 Uiso 1 1 calc R . .
C34 C 0.8239(2) 0.7250(2) 0.69671(19) 0.0237(5) Uani 1 1 d . . .
H34A H 0.8599 0.6918 0.6492 0.036 Uiso 1 1 calc R . .
H34B H 0.7807 0.6681 0.7179 0.036 Uiso 1 1 calc R . .
H34C H 0.8797 0.7963 0.7582 0.036 Uiso 1 1 calc R . .
C35 C 0.3969(2) 0.8861(2) 0.3249(2) 0.0305(6) Uani 1 1 d . . .
C36 C 0.7871(2) 0.0516(3) 0.3504(2) 0.0308(6) Uani 1 1 d . . .
C23 C 0.87683(19) 0.5288(2) 0.41804(17) 0.0180(5) Uani 1 1 d . . .
H23A H 0.8955 0.6102 0.4348 0.022 Uiso 1 1 calc R . .
H23B H 0.9419 0.5295 0.4541 0.022 Uiso 1 1 calc R . .
C22 C 0.92746(19) 0.4521(2) 0.26596(18) 0.0155(5) Uani 1 1 d . . .
C21 C 1.0796(2) 0.6524(2) 0.37314(19) 0.0210(5) Uani 1 1 d . . .
H21A H 1.1581 0.6922 0.3807 0.031 Uiso 1 1 calc R . .
H21B H 1.0697 0.6733 0.4420 0.031 Uiso 1 1 calc R . .
H21C H 1.0394 0.6764 0.3353 0.031 Uiso 1 1 calc R . .
C20 C 1.0979(2) 0.4880(2) 0.2452(2) 0.0262(6) Uani 1 1 d . . .
H20A H 1.1639 0.4916 0.2830 0.031 Uiso 1 1 calc R . .
H20B H 1.1205 0.5365 0.2099 0.031 Uiso 1 1 calc R . .
C4 C 0.8526(2) 0.5320(2) 0.0313(2) 0.0276(6) Uani 1 1 d . . .
H4A H 0.7774 0.4964 -0.0137 0.041 Uiso 1 1 calc R . .
H4B H 0.8559 0.4861 0.0662 0.041 Uiso 1 1 calc R . .
H4C H 0.9029 0.5336 -0.0107 0.041 Uiso 1 1 calc R . .
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
N3 Cu1 N10 178.11(8) . .
N3 Cu1 Cu2 80.95(6) . .
N10 Cu1 Cu2 99.29(6) . .
O2 S1 O1 115.39(12) . .
O2 S1 O3 115.24(13) . .
O1 S1 O3 114.79(12) . .
O2 S1 C35 103.71(13) . .
O1 S1 C35 102.83(12) . .
O3 S1 C35 102.27(13) . .
C5 N1 C2 110.0(2) . .
C5 N1 C1 124.8(2) . .
C2 N1 C1 117.7(2) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N9 Cu2 N4 178.86(8) . .
N9 Cu2 Cu1 82.50(6) . .
N4 Cu2 Cu1 96.45(6) . .
O5 S2 O6 115.20(16) . .
O5 S2 O4 114.29(14) . .
O6 S2 O4 114.08(15) . .
O5 S2 C36 103.81(13) . .
O6 S2 C36 103.85(13) . .
O4 S2 C36 103.63(13) . .
C5 N2 C4 121.7(2) . .
C5 N2 C3 107.8(2) . .
C4 N2 C3 114.4(2) . .
N1 C2 C3 101.9(2) . .
N1 C2 H2A 111.4 . .
C3 C2 H2A 111.4 . .
N1 C2 H2B 111.4 . .
C3 C2 H2B 111.4 . .
H2A C2 H2B 109.2 . .
C5 N3 C6 119.01(19) . .
C5 N3 Cu1 124.90(16) . .
C6 N3 Cu1 115.73(14) . .
N2 C3 C2 103.8(2) . .
N2 C3 H3A 111.0 . .
C2 C3 H3A 111.0 . .
N2 C3 H3B 111.0 . .
C2 C3 H3B 111.0 . .
H3A C3 H3B 109.0 . .
C13 N4 C12 118.34(19) . .
C13 N4 Cu2 122.48(15) . .
C12 N4 Cu2 119.11(15) . .
N3 C5 N1 123.0(2) . .
N3 C5 N2 127.2(2) . .
N1 C5 N2 109.8(2) . .
C13 N5 C16 121.6(2) . .
C13 N5 C14 109.38(19) . .
C16 N5 C14 117.86(19) . .
N3 C6 C7 109.36(19) . .
N3 C6 H6A 109.8 . .
C7 C6 H6A 109.8 . .
N3 C6 H6B 109.8 . .
C7 C6 H6B 109.8 . .
H6A C6 H6B 108.3 . .
C13 N6 C17 123.5(2) . .
C13 N6 C15 109.03(19) . .
C17 N6 C15 115.1(2) . .
C8 C7 C12 118.4(2) . .
C8 C7 C6 119.3(2) . .
C12 C7 C6 122.3(2) . .
C22 N7 C18 121.5(2) . .
C22 N7 C19 106.94(19) . .
C18 N7 C19 116.4(2) . .
C9 C8 C7 122.6(2) . .
C9 C8 H8 118.7 . .
C7 C8 H8 118.7 . .
C22 N8 C20 108.43(19) . .
C22 N8 C21 120.74(19) . .
C20 N8 C21 114.99(19) . .
C8 C9 C10 118.4(2) . .
C8 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
C22 N9 C23 117.62(19) . .
C22 N9 Cu2 128.48(16) . .
C23 N9 Cu2 113.68(14) . .
C11 C10 C9 120.5(2) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C30 N10 C29 119.44(19) . .
C30 N10 Cu1 122.73(15) . .
C29 N10 Cu1 117.83(15) . .
C10 C11 C12 121.0(2) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C30 N11 C31 124.6(2) . .
C30 N11 C32 110.3(2) . .
C31 N11 C32 118.9(2) . .
C11 C12 C7 119.1(2) . .
C11 C12 N4 118.9(2) . .
C7 C12 N4 121.9(2) . .
C30 N12 C34 123.5(2) . .
C30 N12 C33 109.5(2) . .
C34 N12 C33 117.4(2) . .
N4 C13 N5 123.0(2) . .
N4 C13 N6 127.3(2) . .
N5 C13 N6 109.7(2) . .
N5 C14 C15 101.65(19) . .
N5 C14 H14A 111.4 . .
C15 C14 H14A 111.4 . .
N5 C14 H14B 111.4 . .
C15 C14 H14B 111.4 . .
H14A C14 H14B 109.3 . .
N6 C15 C14 102.12(19) . .
N6 C15 H15A 111.3 . .
C14 C15 H15A 111.3 . .
N6 C15 H15B 111.3 . .
C14 C15 H15B 111.3 . .
H15A C15 H15B 109.2 . .
N5 C16 H16A 109.5 . .
N5 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N5 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N6 C17 H17A 109.5 . .
N6 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N6 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N7 C18 H18A 109.5 . .
N7 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N7 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N7 C19 C20 101.7(2) . .
N7 C19 H19A 111.4 . .
C20 C19 H19A 111.4 . .
N7 C19 H19B 111.4 . .
C20 C19 H19B 111.4 . .
H19A C19 H19B 109.3 . .
C25 C24 C29 118.8(2) . .
C25 C24 C23 118.6(2) . .
C29 C24 C23 122.6(2) . .
C26 C25 C24 121.4(2) . .
C26 C25 H25 119.3 . .
C24 C25 H25 119.3 . .
C25 C26 C27 119.5(2) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C28 C27 C26 120.1(2) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 C29 120.7(2) . .
C27 C28 H28 119.6 . .
C29 C28 H28 119.6 . .
C28 C29 C24 119.4(2) . .
C28 C29 N10 119.9(2) . .
C24 C29 N10 120.6(2) . .
N10 C30 N11 122.9(2) . .
N10 C30 N12 127.1(2) . .
N11 C30 N12 110.0(2) . .
N11 C31 H31A 109.5 . .
N11 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N11 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N11 C32 C33 102.2(2) . .
N11 C32 H32A 111.3 . .
C33 C32 H32A 111.3 . .
N11 C32 H32B 111.3 . .
C33 C32 H32B 111.3 . .
H32A C32 H32B 109.2 . .
N12 C33 C32 103.2(2) . .
N12 C33 H33A 111.1 . .
C32 C33 H33A 111.1 . .
N12 C33 H33B 111.1 . .
C32 C33 H33B 111.1 . .
H33A C33 H33B 109.1 . .
N12 C34 H34A 109.5 . .
N12 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N12 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
F1 C35 F2 107.5(2) . .
F1 C35 F3 107.1(2) . .
F2 C35 F3 107.2(2) . .
F1 C35 S1 111.92(19) . .
F2 C35 S1 111.5(2) . .
F3 C35 S1 111.34(19) . .
F4 C36 F6 106.7(2) . .
F4 C36 F5 108.4(3) . .
F6 C36 F5 106.1(2) . .
F4 C36 S2 111.1(2) . .
F6 C36 S2 111.8(2) . .
F5 C36 S2 112.4(2) . .
N9 C23 C24 109.22(19) . .
N9 C23 H23A 109.8 . .
C24 C23 H23A 109.8 . .
N9 C23 H23B 109.8 . .
C24 C23 H23B 109.8 . .
H23A C23 H23B 108.3 . .
N9 C22 N8 126.2(2) . .
N9 C22 N7 123.6(2) . .
N8 C22 N7 110.2(2) . .
N8 C21 H21A 109.5 . .
N8 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N8 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N8 C20 C19 102.4(2) . .
N8 C20 H20A 111.3 . .
C19 C20 H20A 111.3 . .
N8 C20 H20B 111.3 . .
C19 C20 H20B 111.3 . .
H20A C20 H20B 109.2 . .
N2 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.8870(19) .
Cu1 N10 1.8925(19) .
Cu1 Cu2 2.7315(5) .
F1 C35 1.332(3) .
O1 S1 1.4407(18) .
S1 O2 1.432(2) .
S1 O3 1.441(2) .
S1 C35 1.829(3) .
N1 C5 1.359(3) .
N1 C2 1.458(3) .
N1 C1 1.462(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
Cu2 N9 1.8778(19) .
Cu2 N4 1.8848(19) .
F2 C35 1.333(3) .
S2 O5 1.425(2) .
S2 O6 1.426(2) .
S2 O4 1.443(2) .
S2 C36 1.817(3) .
N2 C5 1.382(3) .
N2 C4 1.465(3) .
N2 C3 1.470(3) .
C2 C3 1.504(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
N3 C5 1.310(3) .
N3 C6 1.480(3) .
F3 C35 1.340(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
N4 C13 1.324(3) .
N4 C12 1.432(3) .
F4 C36 1.321(3) .
F5 C36 1.325(3) .
N5 C13 1.359(3) .
N5 C16 1.462(3) .
N5 C14 1.462(3) .
C6 C7 1.504(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
F6 C36 1.324(3) .
N6 C13 1.360(3) .
N6 C17 1.460(3) .
N6 C15 1.464(3) .
C7 C8 1.391(3) .
C7 C12 1.401(3) .
N7 C22 1.372(3) .
N7 C18 1.451(3) .
N7 C19 1.464(3) .
C8 C9 1.381(4) .
C8 H8 0.9500 .
N8 C22 1.366(3) .
N8 C20 1.468(3) .
N8 C21 1.470(3) .
C9 C10 1.389(4) .
C9 H9 0.9500 .
N9 C22 1.312(3) .
N9 C23 1.479(3) .
C10 C11 1.378(3) .
C10 H10 0.9500 .
N10 C30 1.327(3) .
N10 C29 1.431(3) .
C11 C12 1.400(3) .
C11 H11 0.9500 .
N11 C30 1.353(3) .
N11 C31 1.448(3) .
N11 C32 1.465(3) .
N12 C30 1.365(3) .
N12 C34 1.459(3) .
N12 C33 1.463(3) .
C14 C15 1.515(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.508(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C24 C25 1.398(3) .
C24 C29 1.402(3) .
C24 C23 1.500(3) .
C25 C26 1.379(4) .
C25 H25 0.9500 .
C26 C27 1.388(4) .
C26 H26 0.9500 .
C27 C28 1.382(3) .
C27 H27 0.9500 .
C28 C29 1.397(3) .
C28 H28 0.9500 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.520(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
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
N3 Cu1 Cu2 N9 95.29(8) . . . .
N10 Cu1 Cu2 N9 -82.80(8) . . . .
N3 Cu1 Cu2 N4 -84.27(8) . . . .
N10 Cu1 Cu2 N4 97.63(8) . . . .
C5 N1 C2 C3 -22.5(3) . . . .
C1 N1 C2 C3 -173.8(2) . . . .
Cu2 Cu1 N3 C5 -115.2(2) . . . .
Cu2 Cu1 N3 C6 57.72(15) . . . .
C5 N2 C3 C2 -20.0(3) . . . .
C4 N2 C3 C2 -158.7(2) . . . .
N1 C2 C3 N2 24.8(3) . . . .
Cu1 Cu2 N4 C13 -173.11(17) . . . .
Cu1 Cu2 N4 C12 9.96(16) . . . .
C6 N3 C5 N1 166.3(2) . . . .
Cu1 N3 C5 N1 -21.0(3) . . . .
C6 N3 C5 N2 -12.5(4) . . . .
Cu1 N3 C5 N2 160.25(19) . . . .
C2 N1 C5 N3 -168.1(2) . . . .
C1 N1 C5 N3 -19.3(4) . . . .
C2 N1 C5 N2 10.8(3) . . . .
C1 N1 C5 N2 159.6(2) . . . .
C4 N2 C5 N3 -39.7(4) . . . .
C3 N2 C5 N3 -174.8(3) . . . .
C4 N2 C5 N1 141.5(2) . . . .
C3 N2 C5 N1 6.3(3) . . . .
C5 N3 C6 C7 -157.4(2) . . . .
Cu1 N3 C6 C7 29.2(2) . . . .
N3 C6 C7 C8 83.5(2) . . . .
N3 C6 C7 C12 -96.9(3) . . . .
C12 C7 C8 C9 -0.8(3) . . . .
C6 C7 C8 C9 178.8(2) . . . .
C7 C8 C9 C10 1.2(4) . . . .
Cu1 Cu2 N9 C22 -121.7(2) . . . .
Cu1 Cu2 N9 C23 52.68(15) . . . .
C8 C9 C10 C11 0.1(4) . . . .
Cu2 Cu1 N10 C30 -171.90(17) . . . .
Cu2 Cu1 N10 C29 8.41(16) . . . .
C9 C10 C11 C12 -1.8(4) . . . .
C10 C11 C12 C7 2.3(4) . . . .
C10 C11 C12 N4 -180.0(2) . . . .
C8 C7 C12 C11 -1.0(3) . . . .
C6 C7 C12 C11 179.5(2) . . . .
C8 C7 C12 N4 -178.7(2) . . . .
C6 C7 C12 N4 1.8(3) . . . .
C13 N4 C12 C11 53.4(3) . . . .
Cu2 N4 C12 C11 -129.5(2) . . . .
C13 N4 C12 C7 -128.9(2) . . . .
Cu2 N4 C12 C7 48.2(3) . . . .
C12 N4 C13 N5 -155.2(2) . . . .
Cu2 N4 C13 N5 27.8(3) . . . .
C12 N4 C13 N6 24.8(3) . . . .
Cu2 N4 C13 N6 -152.13(19) . . . .
C16 N5 C13 N4 27.0(3) . . . .
C14 N5 C13 N4 170.0(2) . . . .
C16 N5 C13 N6 -153.1(2) . . . .
C14 N5 C13 N6 -10.1(3) . . . .
C17 N6 C13 N4 30.8(4) . . . .
C15 N6 C13 N4 170.8(2) . . . .
C17 N6 C13 N5 -149.1(2) . . . .
C15 N6 C13 N5 -9.2(3) . . . .
C13 N5 C14 C15 23.8(3) . . . .
C16 N5 C14 C15 168.4(2) . . . .
C13 N6 C15 C14 23.4(3) . . . .
C17 N6 C15 C14 167.0(2) . . . .
N5 C14 C15 N6 -27.4(2) . . . .
C22 N7 C19 C20 -30.9(2) . . . .
C18 N7 C19 C20 -170.4(2) . . . .
C29 C24 C25 C26 -1.8(3) . . . .
C23 C24 C25 C26 177.8(2) . . . .
C24 C25 C26 C27 -0.7(4) . . . .
C25 C26 C27 C28 2.4(4) . . . .
C26 C27 C28 C29 -1.5(4) . . . .
C27 C28 C29 C24 -1.1(3) . . . .
C27 C28 C29 N10 175.1(2) . . . .
C25 C24 C29 C28 2.7(3) . . . .
C23 C24 C29 C28 -176.9(2) . . . .
C25 C24 C29 N10 -173.4(2) . . . .
C23 C24 C29 N10 7.0(3) . . . .
C30 N10 C29 C28 49.1(3) . . . .
Cu1 N10 C29 C28 -131.17(19) . . . .
C30 N10 C29 C24 -134.7(2) . . . .
Cu1 N10 C29 C24 45.0(3) . . . .
C29 N10 C30 N11 -158.5(2) . . . .
Cu1 N10 C30 N11 21.9(3) . . . .
C29 N10 C30 N12 21.8(3) . . . .
Cu1 N10 C30 N12 -157.85(19) . . . .
C31 N11 C30 N10 20.3(4) . . . .
C32 N11 C30 N10 172.1(2) . . . .
C31 N11 C30 N12 -159.9(2) . . . .
C32 N11 C30 N12 -8.2(3) . . . .
C34 N12 C30 N10 28.0(4) . . . .
C33 N12 C30 N10 172.9(2) . . . .
C34 N12 C30 N11 -151.8(2) . . . .
C33 N12 C30 N11 -6.8(3) . . . .
C30 N11 C32 C33 18.7(3) . . . .
C31 N11 C32 C33 172.3(2) . . . .
C30 N12 C33 C32 18.0(3) . . . .
C34 N12 C33 C32 165.4(2) . . . .
N11 C32 C33 N12 -21.3(3) . . . .
O2 S1 C35 F1 60.7(2) . . . .
O1 S1 C35 F1 -59.8(2) . . . .
O3 S1 C35 F1 -179.16(19) . . . .
O2 S1 C35 F2 -59.8(2) . . . .
O1 S1 C35 F2 179.7(2) . . . .
O3 S1 C35 F2 60.4(2) . . . .
O2 S1 C35 F3 -179.50(18) . . . .
O1 S1 C35 F3 60.0(2) . . . .
O3 S1 C35 F3 -59.4(2) . . . .
O5 S2 C36 F4 -64.4(2) . . . .
O6 S2 C36 F4 174.7(2) . . . .
O4 S2 C36 F4 55.3(3) . . . .
O5 S2 C36 F6 54.7(2) . . . .
O6 S2 C36 F6 -66.2(2) . . . .
O4 S2 C36 F6 174.36(19) . . . .
O5 S2 C36 F5 173.9(2) . . . .
O6 S2 C36 F5 53.1(3) . . . .
O4 S2 C36 F5 -66.4(2) . . . .
C22 N9 C23 C24 -151.3(2) . . . .
Cu2 N9 C23 C24 33.7(2) . . . .
C25 C24 C23 N9 74.7(3) . . . .
C29 C24 C23 N9 -105.7(2) . . . .
C23 N9 C22 N8 -14.8(3) . . . .
Cu2 N9 C22 N8 159.34(17) . . . .
C23 N9 C22 N7 163.6(2) . . . .
Cu2 N9 C22 N7 -22.2(3) . . . .
C20 N8 C22 N9 178.8(2) . . . .
C21 N8 C22 N9 -45.4(3) . . . .
C20 N8 C22 N7 0.2(3) . . . .
C21 N8 C22 N7 136.0(2) . . . .
C18 N7 C22 N9 -21.6(3) . . . .
C19 N7 C22 N9 -158.6(2) . . . .
C18 N7 C22 N8 157.0(2) . . . .
C19 N7 C22 N8 20.0(2) . . . .
C22 N8 C20 C19 -19.4(3) . . . .
C21 N8 C20 C19 -158.0(2) . . . .
N7 C19 C20 N8 29.7(2) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168305858
