#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551913.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_1551913
loop_
_publ_author_name
'Shiyu Zhang'
'Marie M. Melzer'
'S. Nermin Sen'
'Nihan Celebi-Olcum'
'Timothy H. Warren'
_publ_section_title
;
 A motif for reversible nitric oxide interactions in metalloenzymes
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              663
_journal_page_last               669
_journal_paper_doi               10.1038/nchem.2502
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         'C67 H65 B Cu F2 N7 O S'
_chemical_formula_sum            'C67 H65 B Cu F2 N7 O S'
_chemical_formula_weight         1128.67
_chemical_name_common            MsTpCuNOSCPh3
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 125.3330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.0234(5)
_cell_length_b                   13.3815(2)
_cell_length_c                   26.2403(3)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      46.474
_cell_measurement_theta_min      4.451
_cell_volume                     11465.0(3)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_molecular_graphics
'ORTEP-3 for Windows; Ferrugia L J (1997), J. Appl. Cryst. 30, 565'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  ApexII
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49631
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.460
_diffrn_reflns_theta_max         24.460
_diffrn_reflns_theta_min         1.559
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS based on Blessing's method; Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       rod
_exptl_crystal_F_000             4736
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         9482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1954
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5896
_reflns_number_total             9482
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2502-s3.cif
_cod_data_source_block           MsTpCuNOSCPh3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1551913
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.32019(2) 0.96740(4) 0.39147(2) 0.02325(19) Uani 1 1 d . . . . .
S1 S 0.35359(4) 0.85115(9) 0.51159(6) 0.0289(3) Uani 1 1 d . . . . .
O1 O 0.37676(10) 1.0321(3) 0.51375(15) 0.0331(8) Uani 1 1 d . . . . .
N1 N 0.32190(11) 0.8772(3) 0.33019(17) 0.0246(9) Uani 1 1 d . . . . .
N6 N 0.29537(11) 1.0890(3) 0.28186(17) 0.0235(9) Uani 1 1 d . . . . .
N5 N 0.32365(11) 1.0942(3) 0.34544(16) 0.0245(9) Uani 1 1 d . . . . .
N7 N 0.35534(12) 0.9648(3) 0.47985(18) 0.0271(9) Uani 1 1 d . . . . .
N3 N 0.25871(12) 0.9790(3) 0.33819(17) 0.0241(9) Uani 1 1 d . . . . .
N4 N 0.24015(11) 0.9891(3) 0.27521(17) 0.0242(9) Uani 1 1 d . . . . .
C1 C 0.34022(14) 0.7942(3) 0.3285(2) 0.0248(11) Uani 1 1 d . . . . .
C4 C 0.22853(14) 0.9800(3) 0.3463(2) 0.0238(11) Uani 1 1 d . . . . .
N2 N 0.29307(11) 0.9026(3) 0.26838(16) 0.0247(9) Uani 1 1 d . . . . .
C5 C 0.19070(14) 0.9894(4) 0.2885(2) 0.0285(12) Uani 1 1 d . . . . .
H5 H 0.1649 0.9907 0.2809 0.034 Uiso 1 1 calc R U . . .
C6 C 0.19966(14) 0.9965(4) 0.2452(2) 0.0258(11) Uani 1 1 d . . . . .
H6 H 0.1807 1.0050 0.2024 0.031 Uiso 1 1 calc R U . . .
C11 C 0.36411(14) 0.6750(4) 0.4173(2) 0.0261(11) Uani 1 1 d . . . . .
C38 C 0.40219(14) 0.7270(3) 0.6061(2) 0.0250(11) Uani 1 1 d . . . . .
C55 C 0.46002(15) 0.9529(4) 0.6561(2) 0.0302(12) Uani 1 1 d . . . . .
H55 H 0.4530 0.9700 0.6831 0.036 Uiso 1 1 calc R U . . .
C15 C 0.41425(15) 0.7515(4) 0.4049(2) 0.0262(11) Uani 1 1 d . . . . .
C36 C 0.33474(15) 1.3567(4) 0.4162(2) 0.0331(12) Uani 1 1 d . . . . .
H36A H 0.3356 1.4077 0.3913 0.050 Uiso 1 1 calc R U . . .
H36B H 0.3322 1.3872 0.4470 0.050 Uiso 1 1 calc R U . . .
H36C H 0.3117 1.3138 0.3899 0.050 Uiso 1 1 calc R U . . .
C12 C 0.39508(14) 0.6175(3) 0.4657(2) 0.0265(11) Uani 1 1 d . . . . .
H12 H 0.3889 0.5744 0.4870 0.032 Uiso 1 1 calc R U . . .
F1 F 0.59767(14) 0.4129(3) 0.6861(2) 0.0954(15) Uani 1 1 d . . . . .
C53 C 0.50650(15) 0.9665(4) 0.6271(2) 0.0344(13) Uani 1 1 d . . . . .
H53 H 0.5306 0.9917 0.6345 0.041 Uiso 1 1 calc R U . . .
C22 C 0.25047(14) 0.9785(4) 0.5266(2) 0.0331(13) Uani 1 1 d . . . . .
C30 C 0.44600(14) 1.1856(4) 0.5139(2) 0.0254(11) Uani 1 1 d . . . . .
H30 H 0.4700 1.1482 0.5357 0.030 Uiso 1 1 calc R U . . .
C48 C 0.35754(16) 1.0258(4) 0.6616(2) 0.0352(13) Uani 1 1 d . . . . .
H48 H 0.3454 1.0887 0.6518 0.042 Uiso 1 1 calc R U . . .
C47 C 0.36697(16) 0.9773(4) 0.7147(2) 0.0348(13) Uani 1 1 d . . . . .
H47 H 0.3613 1.0075 0.7409 0.042 Uiso 1 1 calc R U . . .
C13 C 0.43499(14) 0.6228(4) 0.4832(2) 0.0285(11) Uani 1 1 d . . . . .
C19 C 0.23758(13) 0.9777(4) 0.4092(2) 0.0248(11) Uani 1 1 d . . . . .
C9 C 0.29853(15) 1.1711(4) 0.2555(2) 0.0294(12) Uani 1 1 d . . . . .
H9 H 0.2828 1.1845 0.2128 0.035 Uiso 1 1 calc R U . . .
C3 C 0.29422(15) 0.8366(4) 0.2311(2) 0.0300(12) Uani 1 1 d . . . . .
H3 H 0.2776 0.8380 0.1876 0.036 Uiso 1 1 calc R U . . .
C33 C 0.37387(15) 1.2958(4) 0.4487(2) 0.0275(11) Uani 1 1 d . . . . .
C8 C 0.32855(15) 1.2321(4) 0.3011(2) 0.0316(12) Uani 1 1 d . . . . .
H8 H 0.3369 1.2939 0.2959 0.038 Uiso 1 1 calc R U . . .
C28 C 0.37740(14) 1.2100(3) 0.4214(2) 0.0254(11) Uani 1 1 d . . . . .
C20 C 0.25389(14) 1.0626(4) 0.4476(2) 0.0284(12) Uani 1 1 d . . . . .
C16 C 0.32057(14) 0.6640(4) 0.3972(2) 0.0311(12) Uani 1 1 d . . . . .
H16A H 0.3045 0.6317 0.3572 0.047 Uiso 1 1 calc R U . . .
H16B H 0.3093 0.7289 0.3943 0.047 Uiso 1 1 calc R U . . .
H16C H 0.3201 0.6245 0.4274 0.047 Uiso 1 1 calc R U . . .
C24 C 0.22842(14) 0.8920(4) 0.4294(2) 0.0284(11) Uani 1 1 d . . . . .
C44 C 0.38507(14) 0.8879(4) 0.6372(2) 0.0268(11) Uani 1 1 d . . . . .
C14 C 0.44403(14) 0.6920(4) 0.4532(2) 0.0282(11) Uani 1 1 d . . . . .
H14 H 0.4710 0.6985 0.4662 0.034 Uiso 1 1 calc R U . . .
C54 C 0.49550(16) 0.9914(4) 0.6660(2) 0.0360(13) Uani 1 1 d . . . . .
H54 H 0.5119 1.0345 0.6994 0.043 Uiso 1 1 calc R U . . .
C51 C 0.44669(15) 0.8653(4) 0.5670(2) 0.0286(11) Uani 1 1 d . . . . .
H51 H 0.4304 0.8222 0.5336 0.034 Uiso 1 1 calc R U . . .
C7 C 0.34397(14) 1.1814(3) 0.3572(2) 0.0251(11) Uani 1 1 d . . . . .
C34 C 0.41876(15) 1.0618(4) 0.4263(2) 0.0304(12) Uani 1 1 d . . . . .
H34A H 0.4471 1.0431 0.4500 0.046 Uiso 1 1 calc R U . . .
H34B H 0.4091 1.0752 0.3839 0.046 Uiso 1 1 calc R U . . .
H34C H 0.4031 1.0081 0.4271 0.046 Uiso 1 1 calc R U . . .
C25 C 0.26361(17) 1.1559(4) 0.4254(2) 0.0372(13) Uani 1 1 d . . . . .
H25A H 0.2884 1.1456 0.4283 0.056 Uiso 1 1 calc R U . . .
H25B H 0.2671 1.2116 0.4512 0.056 Uiso 1 1 calc R U . . .
H25C H 0.2415 1.1695 0.3828 0.056 Uiso 1 1 calc R U . . .
C27 C 0.21199(17) 0.7994(4) 0.3898(2) 0.0394(14) Uani 1 1 d . . . . .
H27A H 0.1856 0.8134 0.3521 0.059 Uiso 1 1 calc R U . . .
H27B H 0.2094 0.7472 0.4125 0.059 Uiso 1 1 calc R U . . .
H27C H 0.2304 0.7784 0.3797 0.059 Uiso 1 1 calc R U . . .
C31 C 0.44327(14) 1.2711(4) 0.5416(2) 0.0283(11) Uani 1 1 d . . . . .
C50 C 0.43526(14) 0.8901(4) 0.6070(2) 0.0260(11) Uani 1 1 d . . . . .
C46 C 0.38466(16) 0.8846(4) 0.7290(2) 0.0407(14) Uani 1 1 d . . . . .
H46 H 0.3904 0.8512 0.7644 0.049 Uiso 1 1 calc R U . . .
C43 C 0.36808(15) 0.6679(4) 0.5864(2) 0.0305(12) Uani 1 1 d . . . . .
H43 H 0.3424 0.6977 0.5663 0.037 Uiso 1 1 calc R U . . .
C56 C 0.58135(18) 0.5060(4) 0.6762(3) 0.0450(15) Uani 1 1 d . . . . .
C39 C 0.44025(15) 0.6804(4) 0.6369(2) 0.0306(12) Uani 1 1 d . . . . .
H39 H 0.4634 0.7181 0.6499 0.037 Uiso 1 1 calc R U . . .
C35 C 0.47861(15) 1.3038(4) 0.6062(2) 0.0354(13) Uani 1 1 d . . . . .
H35A H 0.4911 1.2461 0.6325 0.053 Uiso 1 1 calc R U . . .
H35B H 0.4686 1.3474 0.6237 0.053 Uiso 1 1 calc R U . . .
H35C H 0.4985 1.3385 0.6035 0.053 Uiso 1 1 calc R U . . .
C10 C 0.37343(14) 0.7420(3) 0.3856(2) 0.0253(11) Uani 1 1 d . . . . .
C63 C 0.40311(18) 0.2078(4) 0.6249(3) 0.0438(14) Uani 1 1 d . . . . .
H63 H 0.4185 0.1717 0.6151 0.053 Uiso 1 1 calc R U . . .
C40 C 0.44402(16) 0.5784(4) 0.6484(2) 0.0336(12) Uani 1 1 d . . . . .
H40 H 0.4698 0.5489 0.6702 0.040 Uiso 1 1 calc R U . . .
C2 C 0.32372(16) 0.7669(4) 0.2671(2) 0.0342(12) Uani 1 1 d . . . . .
H2 H 0.3312 0.7127 0.2535 0.041 Uiso 1 1 calc R U . . .
C61 C 0.56712(18) 0.5329(5) 0.7095(3) 0.0506(16) Uani 1 1 d . . . . .
H61 H 0.5674 0.4877 0.7366 0.061 Uiso 1 1 calc R U . . .
F2 F 0.45566(14) 0.1952(3) 0.7304(2) 0.1126(19) Uani 1 1 d . . . . .
C45 C 0.39403(16) 0.8402(4) 0.6907(2) 0.0368(13) Uani 1 1 d . . . . .
H45 H 0.4065 0.7777 0.7012 0.044 Uiso 1 1 calc R U . . .
C17 C 0.46753(15) 0.5534(4) 0.5327(2) 0.0369(13) Uani 1 1 d . . . . .
H17A H 0.4711 0.5656 0.5716 0.055 Uiso 1 1 calc R U . . .
H17B H 0.4929 0.5653 0.5377 0.055 Uiso 1 1 calc R U . . .
H17C H 0.4592 0.4854 0.5202 0.055 Uiso 1 1 calc R U . . .
C37 C 0.39715(14) 0.8407(3) 0.5968(2) 0.0232(11) Uani 1 1 d . . . . .
C67 C 0.3967(3) 0.2822(5) 0.7023(4) 0.076(2) Uani 1 1 d . . . . .
H67 H 0.4080 0.2947 0.7441 0.091 Uiso 1 1 calc R U . . .
C29 C 0.41393(14) 1.1547(3) 0.4546(2) 0.0256(11) Uani 1 1 d . . . . .
C23 C 0.23531(15) 0.8935(4) 0.4885(2) 0.0342(13) Uani 1 1 d . . . . .
H23 H 0.2296 0.8366 0.5026 0.041 Uiso 1 1 calc R U . . .
B65 B 0.26723(16) 0.9975(4) 0.2513(3) 0.0242(12) Uani 1 1 d . . . . .
H65 H 0.2499 1.0059 0.2058 0.029 Uiso 1 1 calc R U . . .
C21 C 0.25975(15) 1.0617(4) 0.5055(2) 0.0314(12) Uani 1 1 d . . . . .
H21 H 0.2702 1.1184 0.5305 0.038 Uiso 1 1 calc R U . . .
C59 C 0.55199(18) 0.6903(5) 0.6651(3) 0.0550(17) Uani 1 1 d . . . . .
H59 H 0.5416 0.7540 0.6617 0.066 Uiso 1 1 calc R U . . .
C41 C 0.40985(16) 0.5204(4) 0.6277(2) 0.0313(12) Uani 1 1 d . . . . .
H41 H 0.4125 0.4518 0.6347 0.038 Uiso 1 1 calc R U . . .
C49 C 0.36611(16) 0.9810(4) 0.6225(2) 0.0337(12) Uani 1 1 d . . . . .
H49 H 0.3591 1.0136 0.5863 0.040 Uiso 1 1 calc R U . . .
C32 C 0.40685(15) 1.3243(4) 0.5081(2) 0.0300(12) Uani 1 1 d . . . . .
H32 H 0.4044 1.3813 0.5260 0.036 Uiso 1 1 calc R U . . .
C42 C 0.37173(17) 0.5653(4) 0.5964(2) 0.0358(13) Uani 1 1 d . . . . .
H42 H 0.3485 0.5268 0.5820 0.043 Uiso 1 1 calc R U . . .
C60 C 0.55272(17) 0.6242(5) 0.7036(3) 0.0515(16) Uani 1 1 d . . . . .
H60 H 0.5429 0.6426 0.7269 0.062 Uiso 1 1 calc R U . . .
C57 C 0.58243(17) 0.5644(6) 0.6360(3) 0.0566(19) Uani 1 1 d . . . . .
H57 H 0.5925 0.5424 0.6137 0.068 Uiso 1 1 calc R U . . .
C26 C 0.25483(17) 0.9793(5) 0.5869(2) 0.0452(15) Uani 1 1 d . . . . .
H26A H 0.2349 0.9353 0.5841 0.068 Uiso 1 1 calc R U . . .
H26B H 0.2506 1.0459 0.5956 0.068 Uiso 1 1 calc R U . . .
H26C H 0.2818 0.9572 0.6198 0.068 Uiso 1 1 calc R U . . .
C65 C 0.34177(19) 0.2957(4) 0.5938(3) 0.0495(16) Uani 1 1 d . . . . .
H65A H 0.3156 0.3179 0.5622 0.059 Uiso 1 1 calc R U . . .
C64 C 0.36445(17) 0.2419(4) 0.5792(3) 0.0386(13) Uani 1 1 d . . . . .
H64 H 0.3534 0.2282 0.5376 0.046 Uiso 1 1 calc R U . . .
C52 C 0.48195(15) 0.9043(4) 0.5768(2) 0.0334(12) Uani 1 1 d . . . . .
H52 H 0.4891 0.8887 0.5497 0.040 Uiso 1 1 calc R U . . .
C58 C 0.5667(2) 0.6654(6) 0.6296(3) 0.079(3) Uani 1 1 d . . . . .
H58 H 0.5663 0.7115 0.6028 0.095 Uiso 1 1 calc R U . . .
C62 C 0.4177(2) 0.2295(5) 0.6851(3) 0.061(2) Uani 1 1 d . . . . .
C66 C 0.3581(3) 0.3167(5) 0.6555(4) 0.069(2) Uani 1 1 d . . . . .
H66 H 0.3431 0.3540 0.6657 0.082 Uiso 1 1 calc R U . . .
C18 C 0.42536(16) 0.8217(4) 0.3722(2) 0.0327(12) Uani 1 1 d . . . . .
H18A H 0.4527 0.8459 0.4014 0.049 Uiso 1 1 calc R U . . .
H18B H 0.4066 0.8770 0.3555 0.049 Uiso 1 1 calc R U . . .
H18C H 0.4238 0.7870 0.3389 0.049 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
N7 Cu1 N3 126.56(16) . .
N7 Cu1 N1 127.88(16) . .
N3 Cu1 N1 94.75(15) . .
N7 Cu1 N5 117.55(16) . .
N3 Cu1 N5 89.95(14) . .
N1 Cu1 N5 88.94(15) . .
N7 S1 C37 111.4(2) . .
C1 N1 N2 105.4(4) . .
C1 N1 Cu1 141.3(3) . .
N2 N1 Cu1 113.2(3) . .
C9 N6 N5 109.2(4) . .
C9 N6 B65 129.9(4) . .
N5 N6 B65 120.9(4) . .
C7 N5 N6 106.5(4) . .
C7 N5 Cu1 141.7(3) . .
N6 N5 Cu1 111.7(3) . .
O1 N7 S1 120.2(3) . .
O1 N7 Cu1 126.7(3) . .
S1 N7 Cu1 113.1(2) . .
C4 N3 N4 106.2(4) . .
C4 N3 Cu1 137.9(3) . .
N4 N3 Cu1 115.9(3) . .
C6 N4 N3 110.2(4) . .
C6 N4 B65 130.9(4) . .
N3 N4 B65 118.7(4) . .
N1 C1 C2 110.6(4) . .
N1 C1 C10 122.9(4) . .
C2 C1 C10 126.5(4) . .
N3 C4 C5 109.9(4) . .
N3 C4 C19 121.1(4) . .
C5 C4 C19 128.9(4) . .
C3 N2 N1 109.7(4) . .
C3 N2 B65 129.5(4) . .
N1 N2 B65 120.7(4) . .
C6 C5 C4 105.4(4) . .
N4 C6 C5 108.3(4) . .
C12 C11 C10 119.4(4) . .
C12 C11 C16 120.5(4) . .
C10 C11 C16 120.1(4) . .
C39 C38 C43 118.0(4) . .
C39 C38 C37 122.4(4) . .
C43 C38 C37 119.5(4) . .
C50 C55 C54 120.7(5) . .
C14 C15 C10 118.9(4) . .
C14 C15 C18 120.0(4) . .
C10 C15 C18 121.0(4) . .
C13 C12 C11 121.7(4) . .
C54 C53 C52 120.2(5) . .
C21 C22 C23 118.2(4) . .
C21 C22 C26 121.7(5) . .
C23 C22 C26 120.0(5) . .
C29 C30 C31 121.9(4) . .
C47 C48 C49 120.2(5) . .
C46 C47 C48 120.0(5) . .
C12 C13 C14 118.2(4) . .
C12 C13 C17 120.6(4) . .
C14 C13 C17 121.2(4) . .
C24 C19 C20 120.4(4) . .
C24 C19 C4 119.6(4) . .
C20 C19 C4 120.0(4) . .
N6 C9 C8 109.4(4) . .
N2 C3 C2 109.0(4) . .
C32 C33 C28 119.1(4) . .
C32 C33 C36 119.0(4) . .
C28 C33 C36 121.9(4) . .
C9 C8 C7 105.1(4) . .
C33 C28 C29 119.3(4) . .
C33 C28 C7 120.2(4) . .
C29 C28 C7 120.3(4) . .
C21 C20 C19 119.3(5) . .
C21 C20 C25 120.3(4) . .
C19 C20 C25 120.3(4) . .
C19 C24 C23 118.6(5) . .
C19 C24 C27 121.3(4) . .
C23 C24 C27 120.1(5) . .
C49 C44 C45 118.1(4) . .
C49 C44 C37 121.2(4) . .
C45 C44 C37 120.7(4) . .
C15 C14 C13 122.2(4) . .
C53 C54 C55 120.4(5) . .
C52 C51 C50 120.7(5) . .
N5 C7 C8 109.7(4) . .
N5 C7 C28 120.9(4) . .
C8 C7 C28 129.4(4) . .
C32 C31 C30 117.6(4) . .
C32 C31 C35 121.3(5) . .
C30 C31 C35 121.1(4) . .
C55 C50 C51 118.5(5) . .
C55 C50 C37 122.2(4) . .
C51 C50 C37 119.1(4) . .
C47 C46 C45 120.1(5) . .
C42 C43 C38 121.2(5) . .
C57 C56 C61 125.4(6) . .
C57 C56 F1 117.1(6) . .
C61 C56 F1 117.5(6) . .
C40 C39 C38 120.8(5) . .
C15 C10 C11 119.4(4) . .
C15 C10 C1 119.8(4) . .
C11 C10 C1 120.5(4) . .
C62 C63 C64 117.0(6) . .
C41 C40 C39 120.6(5) . .
C3 C2 C1 105.3(5) . .
C60 C61 C56 119.7(6) . .
C44 C45 C46 121.0(5) . .
C38 C37 C44 111.3(4) . .
C38 C37 C50 111.9(4) . .
C44 C37 C50 112.3(4) . .
C38 C37 S1 102.1(3) . .
C44 C37 S1 110.1(3) . .
C50 C37 S1 108.6(3) . .
C62 C67 C66 117.9(6) . .
C30 C29 C28 119.7(4) . .
C30 C29 C34 119.7(4) . .
C28 C29 C34 120.6(4) . .
C22 C23 C24 121.7(5) . .
N2 B65 N4 109.6(4) . .
N2 B65 N6 109.9(4) . .
N4 B65 N6 108.8(4) . .
C22 C21 C20 121.7(5) . .
C60 C59 C58 120.9(7) . .
C40 C41 C42 119.3(5) . .
C44 C49 C48 120.6(5) . .
C31 C32 C33 122.5(5) . .
C41 C42 C43 120.0(5) . .
C61 C60 C59 121.3(7) . .
C56 C57 C58 115.1(6) . .
C64 C65 C66 119.5(6) . .
C65 C64 C63 121.5(6) . .
C53 C52 C51 119.5(5) . .
C59 C58 C57 117.6(6) . .
F2 C62 C67 118.5(7) . .
F2 C62 C63 117.3(7) . .
C67 C62 C63 124.2(7) . .
C65 C66 C67 119.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N7 1.893(4) .
Cu1 N3 2.014(4) .
Cu1 N1 2.043(4) .
Cu1 N5 2.133(4) .
S1 N7 1.755(4) .
S1 C37 1.884(5) .
O1 N7 1.206(5) .
N1 C1 1.346(6) .
N1 N2 1.383(5) .
N6 C9 1.343(6) .
N6 N5 1.373(5) .
N6 B65 1.538(7) .
N5 C7 1.352(6) .
N3 C4 1.341(6) .
N3 N4 1.372(5) .
N4 C6 1.334(6) .
N4 B65 1.538(7) .
C1 C2 1.390(7) .
C1 C10 1.482(6) .
C4 C5 1.397(6) .
C4 C19 1.472(6) .
N2 C3 1.339(6) .
N2 B65 1.533(7) .
C5 C6 1.379(7) .
C11 C12 1.385(7) .
C11 C10 1.413(7) .
C11 C16 1.508(6) .
C38 C39 1.392(7) .
C38 C43 1.393(7) .
C38 C37 1.535(6) .
C55 C50 1.368(7) .
C55 C54 1.387(7) .
C15 C14 1.384(7) .
C15 C10 1.409(6) .
C15 C18 1.502(6) .
C36 C33 1.517(7) .
C12 C13 1.385(7) .
F1 C56 1.360(7) .
C53 C54 1.368(7) .
C53 C52 1.378(7) .
C22 C21 1.387(7) .
C22 C23 1.399(7) .
C22 C26 1.488(7) .
C30 C29 1.389(6) .
C30 C31 1.393(7) .
C48 C47 1.379(7) .
C48 C49 1.391(7) .
C47 C46 1.368(7) .
C13 C14 1.391(7) .
C13 C17 1.513(7) .
C19 C24 1.399(7) .
C19 C20 1.404(7) .
C9 C8 1.371(7) .
C3 C2 1.367(7) .
C33 C32 1.392(7) .
C33 C28 1.404(6) .
C8 C7 1.399(6) .
C28 C29 1.404(7) .
C28 C7 1.472(6) .
C20 C21 1.396(7) .
C20 C25 1.520(7) .
C24 C23 1.409(7) .
C24 C27 1.502(7) .
C44 C49 1.392(7) .
C44 C45 1.389(7) .
C44 C37 1.532(6) .
C51 C52 1.383(7) .
C51 C50 1.405(6) .
C34 C29 1.517(7) .
C31 C32 1.387(7) .
C31 C35 1.515(7) .
C50 C37 1.538(6) .
C46 C45 1.392(7) .
C43 C42 1.390(7) .
C56 C57 1.334(9) .
C56 C61 1.338(8) .
C39 C40 1.387(7) .
C63 C62 1.359(9) .
C63 C64 1.376(8) .
C40 C41 1.382(7) .
C61 C60 1.321(8) .
F2 C62 1.356(7) .
C67 C62 1.359(10) .
C67 C66 1.385(11) .
C59 C60 1.332(9) .
C59 C58 1.400(10) .
C41 C42 1.383(7) .
C57 C58 1.459(11) .
C65 C64 1.374(8) .
C65 C66 1.382(9) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168303070
