#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:17:17 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180006 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/00/7030059.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_7030059
loop_
_publ_author_name
'Kitchen, Jonathan A.'
'Martinho, Paulo N.'
'Morgan, Grace G.'
'Gunnlaugsson, Thorfinnur'
_publ_section_title
;
 Synthesis, crystal structure and EPR spectroscopic analysis of novel
 copper complexes formed from N-pyridyl-4-nitro-1,8-naphthalimide ligands.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6468
_journal_page_last               6479
_journal_paper_doi               10.1039/c3dt53323a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C54 H30 Cu F3 N10 O15 S'
_chemical_formula_weight         1211.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.59(3)
_cell_angle_beta                 103.35(3)
_cell_angle_gamma                93.41(3)
_cell_formula_units_Z            2
_cell_length_a                   11.966(2)
_cell_length_b                   14.668(3)
_cell_length_c                   15.581(3)
_cell_measurement_reflns_used    9443
_cell_measurement_temperature    121(2)
_cell_measurement_theta_max      31.3867
_cell_measurement_theta_min      1.4393
_cell_volume                     2478.7(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      121(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'φ and 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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28442
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Crystalclear
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         8359
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0678P)²+5.1219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                7752
_reflns_number_total             8359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53323a2.cif
_cod_data_source_block           jaktrif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2478.8(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030059
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 0.29200(5) 0.51777(4) 0.33423(5) 0.0429(2) Uani 1 1 d . . .
N1 N -0.6805(5) 0.3110(4) -0.0086(4) 0.0731(16) Uani 1 1 d D . .
O1 O -0.7187(8) 0.2430(9) -0.0905(7) 0.107(4) Uani 0.55 1 d PD A 1
O2 O -0.7414(7) 0.3393(7) 0.0424(6) 0.064(2) Uani 0.55 1 d PD A 1
O10 O -0.7162(10) 0.2279(8) -0.0213(11) 0.093(4) Uani 0.45 1 d PD A 2
O20 O -0.7435(9) 0.3793(8) -0.0014(11) 0.094(4) Uani 0.45 1 d PD A 2
N2 N -0.1437(4) 0.5247(3) 0.1473(3) 0.0486(11) Uani 1 1 d . . .
N3 N 0.1725(3) 0.5633(3) 0.2505(3) 0.0441(10) Uani 1 1 d . . .
O3 O -0.1249(3) 0.3744(3) 0.0494(3) 0.0560(9) Uani 1 1 d . . .
O4 O -0.1613(4) 0.6716(3) 0.2517(4) 0.0834(15) Uani 1 1 d . . .
C1 C -0.1889(4) 0.4282(4) 0.0841(4) 0.0443(12) Uani 1 1 d . . .
C2 C -0.3152(4) 0.3988(3) 0.0651(3) 0.0423(11) Uani 1 1 d . . .
C3 C -0.3643(5) 0.3053(4) 0.0069(4) 0.0561(14) Uani 1 1 d . A .
H3 H -0.3176 0.2588 -0.0188 0.067 Uiso 1 1 calc R . .
C4 C -0.4857(6) 0.2790(4) -0.0142(4) 0.0637(16) Uani 1 1 d . . .
H4 H -0.5205 0.2142 -0.0544 0.076 Uiso 1 1 calc R A .
C5 C -0.5531(5) 0.3441(5) 0.0215(4) 0.0550(14) Uani 1 1 d . A .
C6 C -0.5100(5) 0.4416(4) 0.0834(4) 0.0520(14) Uani 1 1 d . . .
C7 C -0.5726(5) 0.5158(5) 0.1233(5) 0.0636(17) Uani 1 1 d . A .
H7 H -0.6547 0.5014 0.1098 0.076 Uiso 1 1 calc R . .
C8 C -0.5185(6) 0.6075(5) 0.1806(5) 0.0760(19) Uani 1 1 d . . .
H8 H -0.5637 0.6560 0.2048 0.091 Uiso 1 1 calc R A .
C9 C -0.4012(6) 0.6312(5) 0.2041(5) 0.0654(16) Uani 1 1 d . A .
H9 H -0.3651 0.6952 0.2457 0.078 Uiso 1 1 calc R . .
C10 C -0.3348(5) 0.5626(4) 0.1675(4) 0.0505(13) Uani 1 1 d . . .
C11 C -0.3850(4) 0.4668(4) 0.1052(4) 0.0453(12) Uani 1 1 d . A .
C12 C -0.2087(5) 0.5913(4) 0.1929(4) 0.0545(14) Uani 1 1 d . A .
C13 C -0.0211(4) 0.5601(4) 0.1681(4) 0.0513(13) Uani 1 1 d . . .
C14 C 0.0118(5) 0.6310(5) 0.1350(5) 0.0730(19) Uani 1 1 d . . .
H14 H -0.0433 0.6512 0.0931 0.088 Uiso 1 1 calc R . .
C15 C 0.1271(5) 0.6713(5) 0.1647(5) 0.077(2) Uani 1 1 d . . .
H15 H 0.1533 0.7218 0.1454 0.093 Uiso 1 1 calc R . .
C16 C 0.2044(5) 0.6369(4) 0.2233(4) 0.0602(15) Uani 1 1 d . . .
H16 H 0.2835 0.6664 0.2453 0.072 Uiso 1 1 calc R . .
C17 C 0.0594(4) 0.5275(3) 0.2238(4) 0.0440(12) Uani 1 1 d . . .
H17 H 0.0344 0.4776 0.2443 0.053 Uiso 1 1 calc R . .
N21 N 0.0749(4) -0.2777(3) -0.1839(3) 0.0444(10) Uani 1 1 d D . .
O21 O 0.1308(3) -0.3384(2) -0.2239(2) 0.0494(9) Uani 1 1 d D . .
O22 O -0.0322(3) -0.2900(3) -0.1976(3) 0.0516(9) Uani 1 1 d D . .
N22 N 0.3111(3) 0.1402(3) 0.1492(3) 0.0370(9) Uani 1 1 d . . .
N23 N 0.3806(3) 0.4068(3) 0.2840(3) 0.0379(9) Uani 1 1 d . . .
O23 O 0.4287(4) 0.1213(3) 0.0511(3) 0.0797(15) Uani 1 1 d . . .
O24 O 0.2050(3) 0.1516(2) 0.2553(2) 0.0415(8) Uani 1 1 d . . .
C21 C 0.3450(5) 0.0887(4) 0.0676(4) 0.0474(12) Uani 1 1 d . . .
C22 C 0.2721(4) -0.0055(3) 0.0047(3) 0.0378(10) Uani 1 1 d . . .
C23 C 0.3009(5) -0.0568(4) -0.0764(4) 0.0482(12) Uani 1 1 d . . .
H23 H 0.3655 -0.0313 -0.0916 0.058 Uiso 1 1 calc R . .
C24 C 0.2343(5) -0.1476(4) -0.1373(3) 0.0448(12) Uani 1 1 d . . .
H24 H 0.2536 -0.1838 -0.1937 0.054 Uiso 1 1 calc R . .
C25 C 0.1415(4) -0.1828(3) -0.1145(3) 0.0370(10) Uani 1 1 d . . .
C26 C 0.1071(4) -0.1346(3) -0.0315(3) 0.0343(10) Uani 1 1 d . . .
C27 C 0.0161(4) -0.1708(3) -0.0022(3) 0.0380(11) Uani 1 1 d . . .
H27 H -0.0296 -0.2324 -0.0406 0.046 Uiso 1 1 calc R . .
C28 C -0.0068(4) -0.1178(3) 0.0808(4) 0.0422(11) Uani 1 1 d . . .
H28 H -0.0691 -0.1428 0.0988 0.051 Uiso 1 1 calc R . .
C29 C 0.0605(4) -0.0265(3) 0.1404(4) 0.0396(11) Uani 1 1 d . . .
H29 H 0.0432 0.0095 0.1978 0.048 Uiso 1 1 calc R . .
C30 C 0.1512(4) 0.0102(3) 0.1149(3) 0.0315(9) Uani 1 1 d . . .
C31 C 0.1766(4) -0.0426(3) 0.0292(3) 0.0344(10) Uani 1 1 d . . .
C32 C 0.2217(4) 0.1054(3) 0.1802(3) 0.0360(10) Uani 1 1 d . . .
C33 C 0.3794(4) 0.2350(3) 0.2089(3) 0.0374(10) Uani 1 1 d . . .
C34 C 0.4978(4) 0.2444(4) 0.2449(4) 0.0451(12) Uani 1 1 d . . .
H34 H 0.5372 0.1889 0.2335 0.054 Uiso 1 1 calc R . .
C35 C 0.5572(4) 0.3376(4) 0.2983(4) 0.0497(13) Uani 1 1 d . . .
H35 H 0.6393 0.3476 0.3220 0.060 Uiso 1 1 calc R . .
C36 C 0.4967(4) 0.4159(4) 0.3170(4) 0.0472(12) Uani 1 1 d . . .
H36 H 0.5388 0.4791 0.3549 0.057 Uiso 1 1 calc R . .
C37 C 0.3238(4) 0.3168(3) 0.2284(3) 0.0367(10) Uani 1 1 d . . .
H37 H 0.2425 0.3090 0.2016 0.044 Uiso 1 1 calc R . .
N41 N 0.1474(4) -0.1894(3) 0.4399(4) 0.0579(12) Uani 1 1 d . . .
N42 N 0.1158(3) 0.2564(2) 0.4612(3) 0.0323(8) Uani 1 1 d . . .
N43 N 0.2082(3) 0.4793(3) 0.4225(3) 0.0394(9) Uani 1 1 d . . .
O41 O 0.2385(4) -0.2245(3) 0.4495(4) 0.0923(16) Uani 1 1 d . . .
O42 O 0.0514(4) -0.2362(3) 0.4238(3) 0.0640(11) Uani 1 1 d . . .
O43 O 0.2908(3) 0.2735(2) 0.5634(3) 0.0483(9) Uani 1 1 d . . .
O44 O -0.0622(3) 0.2431(2) 0.3632(2) 0.0478(9) Uani 1 1 d . . .
C41 C 0.2037(4) 0.2196(3) 0.5096(3) 0.0373(10) Uani 1 1 d . . .
C42 C 0.1845(4) 0.1128(3) 0.4889(3) 0.0368(10) Uani 1 1 d . . .
C43 C 0.2680(5) 0.0735(4) 0.5366(4) 0.0468(12) Uani 1 1 d . . .
H43 H 0.3350 0.1144 0.5823 0.056 Uiso 1 1 calc R . .
C44 C 0.2528(5) -0.0278(4) 0.5169(4) 0.0500(13) Uani 1 1 d . . .
H44 H 0.3099 -0.0560 0.5491 0.060 Uiso 1 1 calc R . .
C45 C 0.1570(5) -0.0850(3) 0.4523(4) 0.0456(12) Uani 1 1 d . . .
C46 C 0.0655(4) -0.0504(3) 0.4017(3) 0.0399(11) Uani 1 1 d . . .
C47 C -0.0376(5) -0.1058(3) 0.3353(4) 0.0458(12) Uani 1 1 d . . .
H47 H -0.0490 -0.1749 0.3184 0.055 Uiso 1 1 calc R . .
C48 C -0.1219(5) -0.0626(4) 0.2947(4) 0.0485(13) Uani 1 1 d . . .
H48 H -0.1912 -0.1017 0.2507 0.058 Uiso 1 1 calc R . .
C49 C -0.1069(4) 0.0388(3) 0.3174(4) 0.0439(11) Uani 1 1 d . . .
H49 H -0.1671 0.0685 0.2907 0.053 Uiso 1 1 calc R . .
C50 C -0.0049(4) 0.0957(3) 0.3784(3) 0.0377(10) Uani 1 1 d . . .
C51 C 0.0824(4) 0.0538(3) 0.4228(3) 0.0359(10) Uani 1 1 d . . .
C52 C 0.0101(4) 0.2028(3) 0.3985(3) 0.0379(10) Uani 1 1 d . . .
C53 C 0.1370(4) 0.3595(3) 0.4765(3) 0.0333(10) Uani 1 1 d . . .
C54 C 0.1158(4) 0.4307(3) 0.5534(3) 0.0406(11) Uani 1 1 d . . .
H54 H 0.0860 0.4139 0.5985 0.049 Uiso 1 1 calc R . .
C55 C 0.1399(4) 0.5271(3) 0.5616(4) 0.0434(12) Uani 1 1 d . . .
H55 H 0.1257 0.5784 0.6126 0.052 Uiso 1 1 calc R . .
C56 C 0.1843(4) 0.5482(3) 0.4956(4) 0.0414(11) Uani 1 1 d . . .
H56 H 0.1989 0.6148 0.5018 0.050 Uiso 1 1 calc R . .
C57 C 0.1840(4) 0.3860(3) 0.4142(3) 0.0366(10) Uani 1 1 d . . .
H57 H 0.2000 0.3360 0.3631 0.044 Uiso 1 1 calc R . .
N60 N 0.4143(4) 0.6318(3) 0.4211(3) 0.0525(11) Uani 1 1 d . . .
C60 C 0.4652(4) 0.7024(4) 0.4761(4) 0.0437(11) Uani 1 1 d . . .
C61 C 0.5282(5) 0.7950(4) 0.5486(4) 0.0524(13) Uani 1 1 d . . .
H61A H 0.5480 0.8401 0.5182 0.063 Uiso 1 1 calc R . .
H61B H 0.5996 0.7828 0.5861 0.063 Uiso 1 1 calc R . .
H61C H 0.4792 0.8240 0.5900 0.063 Uiso 1 1 calc R . .
S1 S 0.50598(15) 0.94840(11) 0.23866(11) 0.0607(4) Uani 1 1 d . . .
O100 O 0.5741(4) 0.8711(3) 0.2408(3) 0.0723(13) Uani 1 1 d . . .
O101 O 0.4310(5) 0.9371(4) 0.1486(3) 0.0967(18) Uani 1 1 d . . .
O102 O 0.5680(4) 1.0447(3) 0.2923(3) 0.0687(12) Uani 1 1 d . . .
C100 C 0.4042(5) 0.9335(4) 0.3042(5) 0.0613(16) Uani 1 1 d . . .
F100 F 0.4570(3) 0.9465(3) 0.3942(3) 0.0762(11) Uani 1 1 d . . .
F101 F 0.3298(3) 0.9996(2) 0.3106(2) 0.0665(9) Uani 1 1 d . . .
F102 F 0.3404(4) 0.8468(3) 0.2662(4) 0.1107(17) 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_publ_flag
N3 Cu1 N60 109.39(17) y
N3 Cu1 N23 123.34(17) y
N60 Cu1 N23 105.37(17) y
N3 Cu1 N43 106.00(16) y
N60 Cu1 N43 104.83(18) y
N23 Cu1 N43 106.52(15) y
O2 N1 O10 89.9(10) ?
O2 N1 O20 49.4(7) ?
O10 N1 O20 124.0(9) ?
O2 N1 O1 122.1(7) ?
O10 N1 O1 55.7(8) ?
O20 N1 O1 109.8(10) ?
O2 N1 C5 122.4(6) ?
O10 N1 C5 119.3(8) ?
O20 N1 C5 115.3(7) ?
O1 N1 C5 115.2(7) ?
C12 N2 C1 124.8(4) ?
C12 N2 C13 115.7(4) ?
C1 N2 C13 119.5(4) ?
C17 N3 C16 117.4(5) ?
C17 N3 Cu1 122.8(3) ?
C16 N3 Cu1 119.8(4) ?
O3 C1 N2 120.2(5) ?
O3 C1 C2 123.8(5) ?
N2 C1 C2 116.0(5) ?
C3 C2 C11 120.2(5) ?
C3 C2 C1 119.2(5) ?
C11 C2 C1 120.6(4) ?
C2 C3 C4 118.8(6) ?
C2 C3 H3 120.6 ?
C4 C3 H3 120.6 ?
C5 C4 C3 121.3(5) ?
C5 C4 H4 119.4 ?
C3 C4 H4 119.4 ?
C4 C5 C6 123.9(5) ?
C4 C5 N1 117.3(5) ?
C6 C5 N1 118.8(6) ?
C7 C6 C5 128.5(6) ?
C7 C6 C11 117.4(5) ?
C5 C6 C11 114.0(5) ?
C8 C7 C6 121.6(6) ?
C8 C7 H7 119.2 ?
C6 C7 H7 119.2 ?
C9 C8 C7 121.5(6) ?
C9 C8 H8 119.2 ?
C7 C8 H8 119.2 ?
C8 C9 C10 119.9(6) ?
C8 C9 H9 120.0 ?
C10 C9 H9 120.0 ?
C9 C10 C11 121.8(5) ?
C9 C10 C12 118.5(5) ?
C11 C10 C12 119.7(5) ?
C10 C11 C2 120.7(5) ?
C10 C11 C6 117.6(5) ?
C2 C11 C6 121.7(5) ?
O4 C12 N2 120.7(5) ?
O4 C12 C10 121.4(5) ?
N2 C12 C10 117.9(4) ?
C17 C13 C14 120.8(5) ?
C17 C13 N2 120.1(5) ?
C14 C13 N2 119.0(5) ?
C15 C14 C13 117.7(5) ?
C15 C14 H14 121.2 ?
C13 C14 H14 121.2 ?
C14 C15 C16 118.8(5) ?
C14 C15 H15 120.6 ?
C16 C15 H15 120.6 ?
N3 C16 C15 123.0(5) ?
N3 C16 H16 118.5 ?
C15 C16 H16 118.5 ?
N3 C17 C13 122.2(5) ?
N3 C17 H17 118.9 ?
C13 C17 H17 118.9 ?
O21 N21 O22 125.0(4) ?
O21 N21 C25 117.0(4) ?
O22 N21 C25 118.0(4) ?
C32 N22 C21 125.5(4) ?
C32 N22 C33 117.7(4) ?
C21 N22 C33 116.6(4) ?
C37 N23 C36 117.1(4) ?
C37 N23 Cu1 120.7(3) ?
C36 N23 Cu1 121.3(3) ?
O23 C21 N22 120.6(4) ?
O23 C21 C22 122.9(5) ?
N22 C21 C22 116.5(4) ?
C23 C22 C31 121.2(4) ?
C23 C22 C21 118.2(4) ?
C31 C22 C21 120.6(4) ?
C22 C23 C24 119.7(5) ?
C22 C23 H23 120.2 ?
C24 C23 H23 120.2 ?
C25 C24 C23 119.2(5) ?
C25 C24 H24 120.4 ?
C23 C24 H24 120.4 ?
C24 C25 C26 124.3(4) ?
C24 C25 N21 115.4(4) ?
C26 C25 N21 120.3(4) ?
C27 C26 C25 126.3(4) ?
C27 C26 C31 118.4(4) ?
C25 C26 C31 115.2(4) ?
C28 C27 C26 120.6(4) ?
C28 C27 H27 119.7 ?
C26 C27 H27 119.7 ?
C27 C28 C29 121.3(4) ?
C27 C28 H28 119.4 ?
C29 C28 H28 119.4 ?
C30 C29 C28 119.7(4) ?
C30 C29 H29 120.2 ?
C28 C29 H29 120.2 ?
C29 C30 C31 120.4(4) ?
C29 C30 C32 118.3(4) ?
C31 C30 C32 121.3(4) ?
C30 C31 C22 120.0(4) ?
C30 C31 C26 119.6(4) ?
C22 C31 C26 120.4(4) ?
O24 C32 N22 120.8(4) ?
O24 C32 C30 123.5(4) ?
N22 C32 C30 115.7(4) ?
C34 C33 C37 120.1(4) ?
C34 C33 N22 121.0(4) ?
C37 C33 N22 118.9(4) ?
C33 C34 C35 117.5(5) ?
C33 C34 H34 121.3 ?
C35 C34 H34 121.3 ?
C36 C35 C34 119.7(5) ?
C36 C35 H35 120.1 ?
C34 C35 H35 120.1 ?
N23 C36 C35 123.0(4) ?
N23 C36 H36 118.5 ?
C35 C36 H36 118.5 ?
N23 C37 C33 122.5(4) ?
N23 C37 H37 118.7 ?
C33 C37 H37 118.7 ?
O42 N41 O41 123.4(5) ?
O42 N41 C45 119.5(5) ?
O41 N41 C45 117.1(5) ?
C41 N42 C52 126.2(4) ?
C41 N42 C53 116.4(3) ?
C52 N42 C53 117.3(4) ?
C57 N43 C56 117.0(4) ?
C57 N43 Cu1 121.8(3) ?
C56 N43 Cu1 121.0(3) ?
O43 C41 N42 120.4(4) ?
O43 C41 C42 123.6(4) ?
N42 C41 C42 116.0(4) ?
C43 C42 C51 121.4(4) ?
C43 C42 C41 118.1(4) ?
C51 C42 C41 120.5(4) ?
C42 C43 C44 119.2(5) ?
C42 C43 H43 120.4 ?
C44 C43 H43 120.4 ?
C45 C44 C43 119.8(5) ?
C45 C44 H44 120.1 ?
C43 C44 H44 120.1 ?
C44 C45 C46 124.7(4) ?
C44 C45 N41 115.4(5) ?
C46 C45 N41 119.8(5) ?
C47 C46 C45 127.4(4) ?
C47 C46 C51 117.9(5) ?
C45 C46 C51 114.7(4) ?
C48 C47 C46 121.6(4) ?
C48 C47 H47 119.2 ?
C46 C47 H47 119.2 ?
C47 C48 C49 120.4(5) ?
C47 C48 H48 119.8 ?
C49 C48 H48 119.8 ?
C50 C49 C48 120.2(5) ?
C50 C49 H49 119.9 ?
C48 C49 H49 119.9 ?
C49 C50 C51 120.7(4) ?
C49 C50 C52 118.9(4) ?
C51 C50 C52 120.4(4) ?
C50 C51 C42 120.8(4) ?
C50 C51 C46 119.1(4) ?
C42 C51 C46 120.1(4) ?
O44 C52 N42 120.6(4) ?
O44 C52 C50 123.4(4) ?
N42 C52 C50 116.0(4) ?
C57 C53 C54 120.2(4) ?
C57 C53 N42 117.9(4) ?
C54 C53 N42 121.9(4) ?
C55 C54 C53 117.1(5) ?
C55 C54 H54 121.4 ?
C53 C54 H54 121.4 ?
C56 C55 C54 119.6(5) ?
C56 C55 H55 120.2 ?
C54 C55 H55 120.2 ?
N43 C56 C55 123.3(4) ?
N43 C56 H56 118.3 ?
C55 C56 H56 118.3 ?
N43 C57 C53 122.7(4) ?
N43 C57 H57 118.7 ?
C53 C57 H57 118.7 ?
C60 N60 Cu1 166.6(5) ?
N60 C60 C61 178.2(6) ?
C60 C61 H61A 109.5 ?
C60 C61 H61B 109.5 ?
H61A C61 H61B 109.5 ?
C60 C61 H61C 109.5 ?
H61A C61 H61C 109.5 ?
H61B C61 H61C 109.5 ?
O102 S1 O101 115.0(3) ?
O102 S1 O100 114.3(3) ?
O101 S1 O100 116.0(3) ?
O102 S1 C100 103.7(3) ?
O101 S1 C100 102.4(3) ?
O100 S1 C100 102.8(3) ?
F102 C100 F100 107.4(5) ?
F102 C100 F101 106.6(5) ?
F100 C100 F101 104.5(5) ?
F102 C100 S1 112.5(5) ?
F100 C100 S1 112.4(4) ?
F101 C100 S1 112.8(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N3 2.008(4) y
Cu1 N60 2.011(4) y
Cu1 N23 2.030(4) y
Cu1 N43 2.075(4) y
N1 O2 1.189(8) ?
N1 O10 1.202(9) ?
N1 O20 1.280(10) ?
N1 O1 1.287(9) ?
N1 C5 1.486(7) ?
N2 C12 1.394(7) ?
N2 C1 1.412(6) ?
N2 C13 1.451(6) ?
N3 C17 1.338(6) ?
N3 C16 1.350(7) ?
O3 C1 1.216(6) ?
O4 C12 1.226(6) ?
C1 C2 1.479(7) ?
C2 C3 1.369(7) ?
C2 C11 1.416(7) ?
C3 C4 1.412(8) ?
C3 H3 0.9500 ?
C4 C5 1.347(9) ?
C4 H4 0.9500 ?
C5 C6 1.413(8) ?
C6 C7 1.412(8) ?
C6 C11 1.450(7) ?
C7 C8 1.359(9) ?
C7 H7 0.9500 ?
C8 C9 1.358(9) ?
C8 H8 0.9500 ?
C9 C10 1.374(8) ?
C9 H9 0.9500 ?
C10 C11 1.412(7) ?
C10 C12 1.467(7) ?
C13 C17 1.363(7) ?
C13 C14 1.381(8) ?
C14 C15 1.376(8) ?
C14 H14 0.9500 ?
C15 C16 1.385(8) ?
C15 H15 0.9500 ?
C16 H16 0.9500 ?
C17 H17 0.9500 ?
N21 O21 1.233(5) ?
N21 O22 1.241(5) ?
N21 C25 1.484(6) ?
N22 C32 1.407(6) ?
N22 C21 1.408(6) ?
N22 C33 1.453(6) ?
N23 C37 1.346(6) ?
N23 C36 1.347(6) ?
O23 C21 1.201(6) ?
O24 C32 1.210(6) ?
C21 C22 1.478(6) ?
C22 C23 1.370(7) ?
C22 C31 1.419(6) ?
C23 C24 1.409(7) ?
C23 H23 0.9500 ?
C24 C25 1.365(7) ?
C24 H24 0.9500 ?
C25 C26 1.417(7) ?
C26 C27 1.414(6) ?
C26 C31 1.434(6) ?
C27 C28 1.366(7) ?
C27 H27 0.9500 ?
C28 C29 1.413(6) ?
C28 H28 0.9500 ?
C29 C30 1.379(6) ?
C29 H29 0.9500 ?
C30 C31 1.412(7) ?
C30 C32 1.486(6) ?
C33 C34 1.378(7) ?
C33 C37 1.385(6) ?
C34 C35 1.384(7) ?
C34 H34 0.9500 ?
C35 C36 1.378(7) ?
C35 H35 0.9500 ?
C36 H36 0.9500 ?
C37 H37 0.9500 ?
N41 O42 1.229(6) ?
N41 O41 1.232(6) ?
N41 C45 1.471(6) ?
N42 C41 1.393(6) ?
N42 C52 1.403(6) ?
N42 C53 1.447(5) ?
N43 C57 1.338(5) ?
N43 C56 1.347(6) ?
O43 C41 1.211(6) ?
O44 C52 1.209(6) ?
C41 C42 1.482(6) ?
C42 C43 1.378(7) ?
C42 C51 1.413(7) ?
C43 C44 1.404(7) ?
C43 H43 0.9500 ?
C44 C45 1.349(8) ?
C44 H44 0.9500 ?
C45 C46 1.420(7) ?
C46 C47 1.407(7) ?
C46 C51 1.442(6) ?
C47 C48 1.368(8) ?
C47 H47 0.9500 ?
C48 C49 1.397(7) ?
C48 H48 0.9500 ?
C49 C50 1.380(7) ?
C49 H49 0.9500 ?
C50 C51 1.405(7) ?
C50 C52 1.485(6) ?
C53 C57 1.374(6) ?
C53 C54 1.387(7) ?
C54 C55 1.383(7) ?
C54 H54 0.9500 ?
C55 C56 1.371(7) ?
C55 H55 0.9500 ?
C56 H56 0.9500 ?
C57 H57 0.9500 ?
N60 C60 1.126(6) ?
C60 C61 1.464(7) ?
C61 H61A 0.9800 ?
C61 H61B 0.9800 ?
C61 H61C 0.9800 ?
S1 O102 1.429(4) ?
S1 O101 1.431(5) ?
S1 O100 1.440(4) ?
S1 C100 1.807(7) ?
C100 F102 1.312(6) ?
C100 F100 1.342(7) ?
C100 F101 1.348(6) ?
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
N60 Cu1 N3 C17 -143.9(4)
N23 Cu1 N3 C17 91.5(4)
N43 Cu1 N3 C17 -31.4(4)
N60 Cu1 N3 C16 32.4(5)
N23 Cu1 N3 C16 -92.2(5)
N43 Cu1 N3 C16 144.9(4)
C12 N2 C1 O3 -178.2(5)
C13 N2 C1 O3 2.0(7)
C12 N2 C1 C2 1.2(7)
C13 N2 C1 C2 -178.5(4)
O3 C1 C2 C3 1.5(8)
N2 C1 C2 C3 -177.9(5)
O3 C1 C2 C11 -177.4(5)
N2 C1 C2 C11 3.2(7)
C11 C2 C3 C4 1.7(8)
C1 C2 C3 C4 -177.3(5)
C2 C3 C4 C5 0.2(9)
C3 C4 C5 C6 -1.3(9)
C3 C4 C5 N1 177.0(5)
O2 N1 C5 C4 146.6(8)
O10 N1 C5 C4 35.8(12)
O20 N1 C5 C4 -156.9(10)
O1 N1 C5 C4 -27.5(11)
O2 N1 C5 C6 -35.0(10)
O10 N1 C5 C6 -145.8(10)
O20 N1 C5 C6 21.5(11)
O1 N1 C5 C6 150.9(9)
C4 C5 C6 C7 178.7(6)
N1 C5 C6 C7 0.4(8)
C4 C5 C6 C11 0.5(8)
N1 C5 C6 C11 -177.8(5)
C5 C6 C7 C8 -178.7(6)
C11 C6 C7 C8 -0.5(8)
C6 C7 C8 C9 -1.7(10)
C7 C8 C9 C10 1.8(11)
C8 C9 C10 C11 0.2(10)
C8 C9 C10 C12 178.9(6)
C9 C10 C11 C2 177.1(5)
C12 C10 C11 C2 -1.6(8)
C9 C10 C11 C6 -2.2(8)
C12 C10 C11 C6 179.1(5)
C3 C2 C11 C10 178.1(5)
C1 C2 C11 C10 -2.9(7)
C3 C2 C11 C6 -2.6(7)
C1 C2 C11 C6 176.4(4)
C7 C6 C11 C10 2.3(7)
C5 C6 C11 C10 -179.2(5)
C7 C6 C11 C2 -177.0(5)
C5 C6 C11 C2 1.4(7)
C1 N2 C12 O4 175.1(6)
C13 N2 C12 O4 -5.2(8)
C1 N2 C12 C10 -5.6(8)
C13 N2 C12 C10 174.2(5)
C9 C10 C12 O4 6.3(9)
C11 C10 C12 O4 -175.0(6)
C9 C10 C12 N2 -173.1(5)
C11 C10 C12 N2 5.7(8)
C12 N2 C13 C17 107.2(6)
C1 N2 C13 C17 -73.0(7)
C12 N2 C13 C14 -69.2(8)
C1 N2 C13 C14 110.6(6)
C17 C13 C14 C15 -3.7(11)
N2 C13 C14 C15 172.7(6)
C13 C14 C15 C16 2.0(12)
C17 N3 C16 C15 -4.4(9)
Cu1 N3 C16 C15 179.1(6)
C14 C15 C16 N3 2.0(12)
C16 N3 C17 C13 2.7(8)
Cu1 N3 C17 C13 179.0(4)
C14 C13 C17 N3 1.4(9)
N2 C13 C17 N3 -175.0(5)
N3 Cu1 N23 C37 -58.4(4)
N60 Cu1 N23 C37 175.2(3)
N43 Cu1 N23 C37 64.2(4)
N3 Cu1 N23 C36 132.7(4)
N60 Cu1 N23 C36 6.4(4)
N43 Cu1 N23 C36 -104.6(4)
C32 N22 C21 O23 -173.8(5)
C33 N22 C21 O23 2.4(8)
C32 N22 C21 C22 6.6(7)
C33 N22 C21 C22 -177.2(4)
O23 C21 C22 C23 -0.9(8)
N22 C21 C22 C23 178.7(5)
O23 C21 C22 C31 177.6(6)
N22 C21 C22 C31 -2.8(7)
C31 C22 C23 C24 0.6(8)
C21 C22 C23 C24 179.1(5)
C22 C23 C24 C25 0.2(8)
C23 C24 C25 C26 -0.9(7)
C23 C24 C25 N21 178.6(4)
O21 N21 C25 C24 36.6(6)
O22 N21 C25 C24 -143.2(5)
O21 N21 C25 C26 -143.9(4)
O22 N21 C25 C26 36.4(6)
C24 C25 C26 C27 -176.1(5)
N21 C25 C26 C27 4.4(7)
C24 C25 C26 C31 0.8(7)
N21 C25 C26 C31 -178.7(4)
C25 C26 C27 C28 178.5(4)
C31 C26 C27 C28 1.7(6)
C26 C27 C28 C29 -1.0(7)
C27 C28 C29 C30 -0.2(7)
C28 C29 C30 C31 0.6(7)
C28 C29 C30 C32 -178.7(4)
C29 C30 C31 C22 -178.3(4)
C32 C30 C31 C22 0.9(6)
C29 C30 C31 C26 0.2(6)
C32 C30 C31 C26 179.4(4)
C23 C22 C31 C30 177.8(4)
C21 C22 C31 C30 -0.7(7)
C23 C22 C31 C26 -0.7(7)
C21 C22 C31 C26 -179.2(4)
C27 C26 C31 C30 -1.3(6)
C25 C26 C31 C30 -178.5(4)
C27 C26 C31 C22 177.2(4)
C25 C26 C31 C22 0.0(6)
C21 N22 C32 O24 173.9(5)
C33 N22 C32 O24 -2.3(6)
C21 N22 C32 C30 -6.3(7)
C33 N22 C32 C30 177.5(4)
C29 C30 C32 O24 1.4(7)
C31 C30 C32 O24 -177.9(4)
C29 C30 C32 N22 -178.4(4)
C31 C30 C32 N22 2.3(6)
C32 N22 C33 C34 120.4(5)
C21 N22 C33 C34 -56.1(6)
C32 N22 C33 C37 -60.3(6)
C21 N22 C33 C37 123.2(5)
C37 C33 C34 C35 -1.6(7)
N22 C33 C34 C35 177.7(4)
C33 C34 C35 C36 2.9(8)
C37 N23 C36 C35 -1.7(8)
Cu1 N23 C36 C35 167.5(4)
C34 C35 C36 N23 -1.3(9)
C36 N23 C37 C33 3.2(7)
Cu1 N23 C37 C33 -166.1(4)
C34 C33 C37 N23 -1.6(7)
N22 C33 C37 N23 179.1(4)
N3 Cu1 N43 C57 109.9(4)
N60 Cu1 N43 C57 -134.5(4)
N23 Cu1 N43 C57 -23.1(4)
N3 Cu1 N43 C56 -75.5(4)
N60 Cu1 N43 C56 40.1(4)
N23 Cu1 N43 C56 151.5(3)
C52 N42 C41 O43 -178.8(4)
C53 N42 C41 O43 2.2(7)
C52 N42 C41 C42 2.8(7)
C53 N42 C41 C42 -176.3(4)
O43 C41 C42 C43 3.0(7)
N42 C41 C42 C43 -178.6(4)
O43 C41 C42 C51 -177.8(5)
N42 C41 C42 C51 0.6(6)
C51 C42 C43 C44 2.0(8)
C41 C42 C43 C44 -178.8(5)
C42 C43 C44 C45 -0.4(8)
C43 C44 C45 C46 -1.3(8)
C43 C44 C45 N41 -177.6(5)
O42 N41 C45 C44 144.0(5)
O41 N41 C45 C44 -33.6(8)
O42 N41 C45 C46 -32.4(7)
O41 N41 C45 C46 149.9(6)
C44 C45 C46 C47 -178.3(5)
N41 C45 C46 C47 -2.2(8)
C44 C45 C46 C51 1.2(7)
N41 C45 C46 C51 177.3(4)
C45 C46 C47 C48 176.8(5)
C51 C46 C47 C48 -2.7(7)
C46 C47 C48 C49 0.9(8)
C47 C48 C49 C50 2.4(8)
C48 C49 C50 C51 -3.7(7)
C48 C49 C50 C52 177.9(4)
C49 C50 C51 C42 -176.8(4)
C52 C50 C51 C42 1.5(7)
C49 C50 C51 C46 1.8(7)
C52 C50 C51 C46 -179.9(4)
C43 C42 C51 C50 176.6(5)
C41 C42 C51 C50 -2.6(7)
C43 C42 C51 C46 -2.0(7)
C41 C42 C51 C46 178.8(4)
C47 C46 C51 C50 1.4(7)
C45 C46 C51 C50 -178.2(4)
C47 C46 C51 C42 -180.0(4)
C45 C46 C51 C42 0.4(6)
C41 N42 C52 O44 177.0(4)
C53 N42 C52 O44 -3.9(7)
C41 N42 C52 C50 -3.8(7)
C53 N42 C52 C50 175.2(4)
C49 C50 C52 O44 -1.0(7)
C51 C50 C52 O44 -179.3(5)
C49 C50 C52 N42 179.9(4)
C51 C50 C52 N42 1.6(6)
C41 N42 C53 C57 93.5(5)
C52 N42 C53 C57 -85.6(5)
C41 N42 C53 C54 -83.8(5)
C52 N42 C53 C54 97.1(5)
C57 C53 C54 C55 2.4(7)
N42 C53 C54 C55 179.6(4)
C53 C54 C55 C56 -0.9(7)
C57 N43 C56 C55 1.6(7)
Cu1 N43 C56 C55 -173.2(4)
C54 C55 C56 N43 -1.1(7)
C56 N43 C57 C53 -0.1(7)
Cu1 N43 C57 C53 174.7(3)
C54 C53 C57 N43 -1.9(7)
N42 C53 C57 N43 -179.2(4)
N3 Cu1 N60 C60 63(2)
N23 Cu1 N60 C60 -162.6(19)
N43 Cu1 N60 C60 -50(2)
Cu1 N60 C60 C61 6(21)
O102 S1 C100 F102 -178.3(4)
O101 S1 C100 F102 61.7(5)
O100 S1 C100 F102 -59.0(5)
O102 S1 C100 F100 -56.9(4)
O101 S1 C100 F100 -176.9(4)
O100 S1 C100 F100 62.5(4)
O102 S1 C100 F101 61.0(4)
O101 S1 C100 F101 -59.0(5)
O100 S1 C100 F101 -179.6(4)
