#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/46/7114697.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_7114697
loop_
_publ_author_name
'Benisvy, Laurent'
'Blake, Alexander J.'
'Davies, E. Stephen'
'Garner, C. David'
'McMaster, Jonathan'
'Wilson, Claire'
'Collison, David'
'McInnes, Eric J. L.'
'Whittaker, Gavin'
_publ_section_title
;
 A phenoxyl radical complex of copper(ii)
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1824
_journal_paper_doi               10.1039/b105186p
_journal_year                    2001
_chemical_formula_moiety         '[Cu(L)2][BF4].2CH2Cl2'
_chemical_formula_sum            'C60 H66 B Cl4 Cu F4 N4 O2'
_chemical_formula_weight         1167.32
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.191(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6062(7)
_cell_length_b                   18.2942(10)
_cell_length_c                   25.5061(14)
_cell_measurement_reflns_used    8106
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.19
_cell_volume                     5847.9(6)
_computing_cell_refinement       'Bruker SAINT version 6.01 (Bruker, 1998)'
_computing_data_collection       'Bruker SMART version 5.054 (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_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  0.053
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            40636
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (1996)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         13749
_refine_ls_number_restraints     296
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0886P)²+4.6634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                8068
_reflns_number_total             14159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105186p.txt
_cod_data_source_block           cuimbf_([Cu(L)2][BF4])
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometrically placed' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7114697
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.04909(4) 0.08560(3) 0.22231(2) 0.02846(15) Uani 1 1 d U . .
O1 O 0.1811(2) 0.05533(17) 0.25349(12) 0.0370(7) Uani 1 1 d U . .
C1 C 0.0125(3) -0.0157(2) 0.30284(15) 0.0231(8) Uani 1 1 d U . .
N2 N -0.0678(2) -0.04869(17) 0.32505(13) 0.0239(7) Uani 1 1 d U . .
H2A H -0.0614 -0.0698 0.3562 0.029 Uiso 1 1 calc R . .
C3 C -0.1613(3) -0.0443(2) 0.29144(15) 0.0246(8) Uani 1 1 d U . .
C4 C -0.1347(3) -0.0071(2) 0.24775(15) 0.0253(8) Uani 1 1 d U . .
N5 N -0.0270(2) 0.01099(17) 0.25608(12) 0.0245(7) Uani 1 1 d U . .
C6 C -0.2610(3) -0.0747(2) 0.30664(16) 0.0265(8) Uani 1 1 d U . .
C7 C -0.2779(3) -0.0768(2) 0.35992(17) 0.0321(9) Uani 1 1 d U . .
H7A H -0.2248 -0.0584 0.3858 0.039 Uiso 1 1 calc R . .
C8 C -0.3720(4) -0.1058(2) 0.37522(19) 0.0376(10) Uani 1 1 d U . .
H8A H -0.3833 -0.1061 0.4114 0.045 Uiso 1 1 calc R . .
C9 C -0.4492(3) -0.1340(2) 0.33786(19) 0.0375(10) Uani 1 1 d U . .
H9A H -0.5131 -0.1541 0.3483 0.045 Uiso 1 1 calc R . .
C10 C -0.4321(3) -0.1327(2) 0.28503(19) 0.0348(10) Uani 1 1 d U . .
H10A H -0.4844 -0.1522 0.2592 0.042 Uiso 1 1 calc R . .
C11 C -0.3394(3) -0.1029(2) 0.26969(17) 0.0286(9) Uani 1 1 d U . .
H11A H -0.3291 -0.1018 0.2333 0.034 Uiso 1 1 calc R . .
C12 C -0.1991(3) 0.0124(2) 0.19797(16) 0.0299(9) Uani 1 1 d U . .
C13 C -0.3029(4) 0.0390(2) 0.19661(18) 0.0369(10) Uani 1 1 d U . .
H13A H -0.3345 0.0447 0.2285 0.044 Uiso 1 1 calc R . .
C14 C -0.3602(4) 0.0572(3) 0.1489(2) 0.0525(13) Uani 1 1 d U . .
H14A H -0.4308 0.0755 0.1484 0.063 Uiso 1 1 calc R . .
C15 C -0.3155(5) 0.0491(3) 0.1024(2) 0.0625(16) Uani 1 1 d U . .
H15A H -0.3555 0.0614 0.0699 0.075 Uiso 1 1 calc R . .
C16 C -0.2136(5) 0.0232(3) 0.10281(19) 0.0558(14) Uani 1 1 d U . .
H16A H -0.1829 0.0182 0.0706 0.067 Uiso 1 1 calc R . .
C17 C -0.1544(4) 0.0041(3) 0.15035(17) 0.0399(11) Uani 1 1 d U . .
H17A H -0.0840 -0.0144 0.1504 0.048 Uiso 1 1 calc R . .
C18 C 0.1221(3) -0.0095(2) 0.32734(15) 0.0243(8) Uani 1 1 d U . .
C19 C 0.2009(3) 0.0280(2) 0.30154(16) 0.0265(8) Uani 1 1 d U . .
C20 C 0.3050(3) 0.0354(2) 0.32875(17) 0.0293(9) Uani 1 1 d U . .
C21 C 0.3265(3) 0.0031(2) 0.37757(17) 0.0320(9) Uani 1 1 d U . .
H21A H 0.3966 0.0076 0.3951 0.038 Uiso 1 1 calc R . .
C22 C 0.2506(3) -0.0360(2) 0.40298(16) 0.0321(9) Uani 1 1 d U A .
C23 C 0.1495(3) -0.0403(2) 0.37720(16) 0.0293(9) Uani 1 1 d U . .
H23A H 0.0960 -0.0651 0.3938 0.035 Uiso 1 1 calc R . .
C24 C 0.3884(3) 0.0844(2) 0.30549(19) 0.0369(10) Uani 1 1 d U . .
C25 C 0.4158(4) 0.0563(3) 0.2515(2) 0.0470(12) Uani 1 1 d U . .
H25A H 0.3503 0.0528 0.2272 0.071 Uiso 1 1 calc R . .
H25B H 0.4489 0.0079 0.2559 0.071 Uiso 1 1 calc R . .
H25C H 0.4655 0.0902 0.2372 0.071 Uiso 1 1 calc R . .
C26 C 0.4936(4) 0.0887(3) 0.3420(2) 0.0504(13) Uani 1 1 d U . .
H26A H 0.4792 0.1066 0.3767 0.076 Uiso 1 1 calc R . .
H26B H 0.5427 0.1223 0.3269 0.076 Uiso 1 1 calc R . .
H26C H 0.5260 0.0401 0.3456 0.076 Uiso 1 1 calc R . .
C27 C 0.3423(4) 0.1616(3) 0.2989(2) 0.0492(13) Uani 1 1 d U . .
H27A H 0.2753 0.1601 0.2756 0.074 Uiso 1 1 calc R . .
H27B H 0.3933 0.1933 0.2835 0.074 Uiso 1 1 calc R . .
H27C H 0.3288 0.1808 0.3334 0.074 Uiso 1 1 calc R . .
C28 C 0.2806(3) -0.0697(3) 0.45750(18) 0.0529(15) Uani 1 1 d DU . .
C29 C 0.1939(5) -0.1197(4) 0.4756(3) 0.0422(16) Uiso 0.70 1 d PDU A 1
H29A H 0.2055 -0.1699 0.4641 0.063 Uiso 0.70 1 calc PR A 1
H29B H 0.1236 -0.1027 0.4603 0.063 Uiso 0.70 1 calc PR A 1
H29C H 0.1973 -0.1184 0.5142 0.063 Uiso 0.70 1 calc PR A 1
C29' C 0.2543(15) -0.1464(5) 0.4650(9) 0.072(6) Uiso 0.30 1 d PDU A 2
H29D H 0.3008 -0.1773 0.4459 0.108 Uiso 0.30 1 calc PR A 2
H29E H 0.1797 -0.1551 0.4514 0.108 Uiso 0.30 1 calc PR A 2
H29F H 0.2648 -0.1583 0.5027 0.108 Uiso 0.30 1 calc PR A 2
C30 C 0.3197(6) -0.0156(4) 0.4984(3) 0.0538(19) Uiso 0.70 1 d PDU A 1
H30A H 0.3978 -0.0171 0.5038 0.081 Uiso 0.70 1 calc PR A 1
H30B H 0.2908 -0.0275 0.5316 0.081 Uiso 0.70 1 calc PR A 1
H30C H 0.2962 0.0334 0.4869 0.081 Uiso 0.70 1 calc PR A 1
C30' C 0.3866(9) -0.0384(9) 0.4820(7) 0.052(4) Uiso 0.30 1 d PDU A 2
H30D H 0.4454 -0.0640 0.4677 0.078 Uiso 0.30 1 calc PR A 2
H30E H 0.3927 -0.0449 0.5203 0.078 Uiso 0.30 1 calc PR A 2
H30F H 0.3899 0.0138 0.4737 0.078 Uiso 0.30 1 calc PR A 2
C31 C 0.3747(5) -0.1271(4) 0.4525(3) 0.0471(17) Uiso 0.70 1 d PDU A 1
H31A H 0.3771 -0.1397 0.4153 0.071 Uiso 0.70 1 calc PR A 1
H31B H 0.3618 -0.1713 0.4725 0.071 Uiso 0.70 1 calc PR A 1
H31C H 0.4430 -0.1053 0.4665 0.071 Uiso 0.70 1 calc PR A 1
C31' C 0.2004(13) -0.0208(10) 0.4862(9) 0.081(7) Uiso 0.30 1 d PDU A 2
H31D H 0.1487 0.0022 0.4598 0.122 Uiso 0.30 1 calc PR A 2
H31E H 0.2404 0.0172 0.5070 0.122 Uiso 0.30 1 calc PR A 2
H31F H 0.1626 -0.0515 0.5096 0.122 Uiso 0.30 1 calc PR A 2
C1A C -0.0998(3) 0.1822(2) 0.16079(16) 0.0264(8) Uani 1 1 d U . .
O1A O 0.1031(3) 0.1116(2) 0.15604(14) 0.0591(11) Uani 1 1 d U . .
N2A N -0.1958(3) 0.21346(18) 0.16409(13) 0.0266(7) Uani 1 1 d U . .
H2AA H -0.2378 0.2313 0.1373 0.032 Uiso 1 1 calc R . .
C3A C -0.2179(3) 0.2130(2) 0.21565(15) 0.0254(8) Uani 1 1 d U . .
C4A C -0.1304(3) 0.1796(2) 0.24372(15) 0.0245(8) Uani 1 1 d U . .
N5A N -0.0587(2) 0.16045(17) 0.20912(12) 0.0240(7) Uani 1 1 d U . .
C6A C -0.3144(3) 0.2461(2) 0.23235(16) 0.0266(8) Uani 1 1 d U . .
C7A C -0.4081(3) 0.2512(2) 0.19742(18) 0.0326(9) Uani 1 1 d U . .
H7AA H -0.4104 0.2309 0.1630 0.039 Uiso 1 1 calc R . .
C8A C -0.4966(4) 0.2857(3) 0.2131(2) 0.0425(11) Uani 1 1 d U . .
H8AA H -0.5599 0.2890 0.1894 0.051 Uiso 1 1 calc R . .
C9A C -0.4943(4) 0.3154(2) 0.2628(2) 0.0422(11) Uani 1 1 d U . .
H9AA H -0.5557 0.3392 0.2731 0.051 Uiso 1 1 calc R . .
C10A C -0.4029(4) 0.3106(2) 0.2977(2) 0.0390(11) Uani 1 1 d U . .
H10B H -0.4015 0.3308 0.3321 0.047 Uiso 1 1 calc R . .
C11A C -0.3130(3) 0.2760(2) 0.28234(17) 0.0310(9) Uani 1 1 d U . .
H11B H -0.2500 0.2729 0.3063 0.037 Uiso 1 1 calc R . .
C12A C -0.1053(3) 0.1634(2) 0.30009(15) 0.0268(8) Uani 1 1 d U . .
C13A C -0.1811(4) 0.1337(2) 0.32948(17) 0.0354(10) Uani 1 1 d U . .
H13B H -0.2519 0.1258 0.3137 0.042 Uiso 1 1 calc R . .
C14A C -0.1533(5) 0.1156(3) 0.38225(18) 0.0474(12) Uani 1 1 d U . .
H14B H -0.2051 0.0950 0.4023 0.057 Uiso 1 1 calc R . .
C15A C -0.0509(5) 0.1274(3) 0.40542(19) 0.0521(14) Uani 1 1 d U . .
H15B H -0.0327 0.1155 0.4415 0.063 Uiso 1 1 calc R . .
C16A C 0.0254(4) 0.1564(3) 0.37654(18) 0.0442(11) Uani 1 1 d U . .
H16B H 0.0963 0.1635 0.3924 0.053 Uiso 1 1 calc R . .
C17A C -0.0022(4) 0.1753(2) 0.32416(17) 0.0337(9) Uani 1 1 d U . .
H17B H 0.0498 0.1965 0.3045 0.040 Uiso 1 1 calc R . .
C18A C -0.0470(3) 0.1756(2) 0.11335(16) 0.0292(9) Uani 1 1 d U . .
C19A C 0.0594(4) 0.1449(2) 0.11594(17) 0.0336(10) Uani 1 1 d U . .
C20A C 0.1170(4) 0.1499(2) 0.06938(18) 0.0371(10) Uani 1 1 d U . .
C21A C 0.0623(4) 0.1745(2) 0.02370(17) 0.0384(10) Uani 1 1 d U . .
H21B H 0.0984 0.1760 -0.0071 0.046 Uiso 1 1 calc R . .
C22A C -0.0455(4) 0.1981(2) 0.01982(17) 0.0363(10) Uani 1 1 d U . .
C23A C -0.0972(4) 0.2004(2) 0.06496(16) 0.0320(9) Uani 1 1 d U . .
H23B H -0.1678 0.2192 0.0631 0.038 Uiso 1 1 calc R . .
C24A C 0.2338(4) 0.1239(3) 0.0732(2) 0.0522(13) Uani 1 1 d U . .
C25A C 0.2808(5) 0.1383(4) 0.0203(2) 0.076(2) Uani 1 1 d U . .
H25D H 0.2384 0.1122 -0.0082 0.114 Uiso 1 1 calc R . .
H25E H 0.3548 0.1210 0.0230 0.114 Uiso 1 1 calc R . .
H25F H 0.2789 0.1909 0.0128 0.114 Uiso 1 1 calc R . .
C26A C 0.2376(6) 0.0409(4) 0.0827(3) 0.088(2) Uani 1 1 d U . .
H26D H 0.2076 0.0297 0.1157 0.132 Uiso 1 1 calc R . .
H26E H 0.3118 0.0241 0.0852 0.132 Uiso 1 1 calc R . .
H26F H 0.1959 0.0160 0.0533 0.132 Uiso 1 1 calc R . .
C27A C 0.3031(4) 0.1653(4) 0.1167(2) 0.0654(16) Uani 1 1 d U . .
H27D H 0.2758 0.1566 0.1507 0.098 Uiso 1 1 calc R . .
H27E H 0.3009 0.2177 0.1089 0.098 Uiso 1 1 calc R . .
H27F H 0.3769 0.1479 0.1183 0.098 Uiso 1 1 calc R . .
C28A C -0.1061(4) 0.2230(3) -0.03306(18) 0.0465(12) Uani 1 1 d U . .
C29A C -0.2116(5) 0.1813(4) -0.0425(2) 0.0676(17) Uani 1 1 d U . .
H29G H -0.2500 0.1967 -0.0761 0.101 Uiso 1 1 calc R . .
H29H H -0.2552 0.1917 -0.0138 0.101 Uiso 1 1 calc R . .
H29I H -0.1972 0.1287 -0.0436 0.101 Uiso 1 1 calc R . .
C30A C -0.1330(5) 0.3044(3) -0.0300(2) 0.0594(15) Uani 1 1 d U . .
H30G H -0.1717 0.3202 -0.0634 0.089 Uiso 1 1 calc R . .
H30H H -0.0669 0.3327 -0.0231 0.089 Uiso 1 1 calc R . .
H30I H -0.1777 0.3125 -0.0013 0.089 Uiso 1 1 calc R . .
C31A C -0.0407(5) 0.2112(4) -0.0793(2) 0.0736(19) Uani 1 1 d U . .
H31G H -0.0821 0.2271 -0.1120 0.110 Uiso 1 1 calc R . .
H31H H -0.0233 0.1592 -0.0819 0.110 Uiso 1 1 calc R . .
H31I H 0.0254 0.2396 -0.0737 0.110 Uiso 1 1 calc R . .
B B 0.4149(3) -0.3041(2) -0.05399(16) 0.0386(12) Uani 1 1 d DU . .
F1 F 0.4932(4) -0.2488(3) -0.0585(3) 0.0737(16) Uiso 0.60 1 d PDU B 1
F1' F 0.4904(5) -0.2675(4) -0.0241(3) 0.0529(18) Uiso 0.40 1 d PDU B 2
F2 F 0.4078(4) -0.3132(3) -0.00248(18) 0.0608(14) Uiso 0.60 1 d PDU B 1
F2' F 0.3683(6) -0.3525(4) -0.0187(3) 0.068(2) Uiso 0.40 1 d PDU B 2
F3 F 0.4481(3) -0.35811(19) -0.08427(13) 0.0792(12) Uani 1 1 d DU B .
F4 F 0.3252(2) -0.27001(18) -0.07817(11) 0.0602(9) Uani 1 1 d DU B .
Cl1S Cl 0.63034(16) -0.15438(10) 0.11144(7) 0.0849(6) Uani 1 1 d U . .
C1S C 0.5136(5) -0.1641(3) 0.0699(2) 0.0636(16) Uani 1 1 d U . .
H1SA H 0.4578 -0.1850 0.0899 0.076 Uiso 1 1 calc R . .
H1SB H 0.5257 -0.1989 0.0414 0.076 Uiso 1 1 calc R . .
Cl2S Cl 0.46804(12) -0.08043(9) 0.04160(7) 0.0663(4) Uani 1 1 d U . .
C2A C -0.2866(7) 0.1258(4) -0.2548(3) 0.071(2) Uiso 0.85 1 d PDU C 1
H2AB H -0.3445 0.0925 -0.2690 0.085 Uiso 0.85 1 calc PR C 1
H2AC H -0.2175 0.1026 -0.2599 0.085 Uiso 0.85 1 calc PR C 1
Cl3A Cl -0.2940(2) 0.13970(16) -0.18857(11) 0.1063(8) Uani 0.85 1 d PDU C 1
Cl4A Cl -0.2980(2) 0.2085(2) -0.28876(12) 0.0963(9) Uani 0.85 1 d PDU C 1
Cl4B Cl -0.285(2) 0.1720(13) -0.2807(9) 0.132(10) Uiso 0.15 1 d PDU D 2
Cl3B Cl -0.3541(13) 0.1169(9) -0.1748(6) 0.092(4) Uiso 0.15 1 d PDU D 2
C2B C -0.2865(19) 0.1087(12) -0.2302(8) 0.021(5) Uiso 0.15 1 d PDU D 2
H2BB H -0.2108 0.1005 -0.2168 0.026 Uiso 0.15 1 calc PR D 2
H2BA H -0.3119 0.0625 -0.2474 0.026 Uiso 0.15 1 calc PR D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O1 Cu1 N5 93.66(13) y
O1 Cu1 N5A 150.43(14) y
N5 Cu1 N5A 101.86(13) y
O1 Cu1 O1A 93.66(13) y
N5 Cu1 O1A 143.06(17) y
N5A Cu1 O1A 88.90(13) y
C19 O1 Cu1 125.6(2) ?
N5 C1 N2 108.3(3) ?
N5 C1 C18 126.8(3) ?
N2 C1 C18 124.9(3) ?
C1 N2 C3 109.9(3) ?
C4 C3 N2 105.4(3) ?
C4 C3 C6 133.8(4) ?
N2 C3 C6 120.8(3) ?
C3 C4 N5 108.2(3) ?
C3 C4 C12 131.0(4) ?
N5 C4 C12 120.8(3) ?
C1 N5 C4 108.2(3) ?
C1 N5 Cu1 120.3(3) ?
C4 N5 Cu1 128.7(3) ?
C11 C6 C7 118.5(4) ?
C11 C6 C3 122.0(4) ?
C7 C6 C3 119.5(4) ?
C8 C7 C6 120.4(4) ?
C9 C8 C7 120.3(4) ?
C8 C9 C10 119.3(4) ?
C11 C10 C9 120.4(4) ?
C10 C11 C6 121.0(4) ?
C13 C12 C17 118.7(4) ?
C13 C12 C4 122.3(4) ?
C17 C12 C4 119.1(4) ?
C14 C13 C12 120.3(5) ?
C15 C14 C13 120.5(5) ?
C16 C15 C14 120.1(5) ?
C15 C16 C17 120.4(5) ?
C16 C17 C12 119.9(5) ?
C23 C18 C19 119.8(4) ?
C23 C18 C1 119.2(3) ?
C19 C18 C1 121.0(3) ?
O1 C19 C20 119.2(3) ?
O1 C19 C18 122.6(4) ?
C20 C19 C18 118.2(4) ?
C21 C20 C19 118.7(4) ?
C21 C20 C24 121.3(4) ?
C19 C20 C24 119.8(4) ?
C20 C21 C22 123.9(4) ?
C23 C22 C21 116.8(4) ?
C23 C22 C28 122.5(4) ?
C21 C22 C28 120.7(4) ?
C22 C23 C18 122.5(4) ?
C27 C24 C26 108.2(4) ?
C27 C24 C25 109.2(4) ?
C26 C24 C25 107.2(4) ?
C27 C24 C20 108.1(3) ?
C26 C24 C20 112.0(4) ?
C25 C24 C20 112.0(4) ?
C29' C28 C30 127.7(10) ?
C29' C28 C30' 120.6(9) ?
C30 C28 C30' 41.5(6) ?
C29' C28 C22 118.0(9) ?
C30 C28 C22 113.7(5) ?
C30' C28 C22 109.9(7) ?
C29' C28 C29 37.6(7) ?
C30 C28 C29 112.3(5) ?
C30' C28 C29 136.2(8) ?
C22 C28 C29 113.6(4) ?
C29' C28 C31' 108.5(9) ?
C30 C28 C31' 58.6(7) ?
C30' C28 C31' 100.0(8) ?
C22 C28 C31' 94.9(9) ?
C29 C28 C31' 71.8(7) ?
C29' C28 C31 63.9(8) ?
C30 C28 C31 107.5(5) ?
C30' C28 C31 69.7(7) ?
C22 C28 C31 107.7(4) ?
C29 C28 C31 101.1(4) ?
C31' C28 C31 157.2(9) ?
N5A C1A N2A 109.1(3) ?
N5A C1A C18A 125.1(4) ?
N2A C1A C18A 125.7(4) ?
C19A O1A Cu1 131.1(3) ?
C1A N2A C3A 109.5(3) ?
N2A C3A C4A 105.3(3) ?
N2A C3A C6A 122.5(4) ?
C4A C3A C6A 132.1(4) ?
N5A C4A C3A 108.7(3) ?
N5A C4A C12A 119.4(3) ?
C3A C4A C12A 131.8(3) ?
C1A N5A C4A 107.4(3) ?
C1A N5A Cu1 124.3(3) ?
C4A N5A Cu1 124.5(3) ?
C11A C6A C7A 118.9(4) ?
C11A C6A C3A 120.2(4) ?
C7A C6A C3A 120.8(4) ?
C8A C7A C6A 119.9(4) ?
C9A C8A C7A 120.7(5) ?
C8A C9A C10A 120.2(4) ?
C9A C10A C11A 119.7(4) ?
C6A C11A C10A 120.6(4) ?
C13A C12A C17A 119.2(4) ?
C13A C12A C4A 121.3(4) ?
C17A C12A C4A 119.5(4) ?
C12A C13A C14A 119.9(4) ?
C15A C14A C13A 120.2(4) ?
C14A C15A C16A 120.4(4) ?
C15A C16A C17A 119.6(5) ?
C16A C17A C12A 120.7(4) ?
C23A C18A C1A 120.3(4) ?
C23A C18A C19A 119.6(4) ?
C1A C18A C19A 120.1(4) ?
O1A C19A C18A 122.9(4) ?
O1A C19A C20A 118.5(4) ?
C18A C19A C20A 118.6(4) ?
C21A C20A C19A 117.7(4) ?
C21A C20A C24A 123.2(4) ?
C19A C20A C24A 119.1(4) ?
C20A C21A C22A 123.5(4) ?
C23A C22A C21A 119.0(4) ?
C23A C22A C28A 119.0(4) ?
C21A C22A C28A 122.0(4) ?
C22A C23A C18A 121.0(4) ?
C27A C24A C26A 111.5(5) ?
C27A C24A C20A 111.0(4) ?
C26A C24A C20A 109.1(5) ?
C27A C24A C25A 107.7(5) ?
C26A C24A C25A 107.3(5) ?
C20A C24A C25A 110.1(4) ?
C31A C28A C29A 109.9(5) ?
C31A C28A C30A 108.6(5) ?
C29A C28A C30A 107.4(5) ?
C31A C28A C22A 112.1(4) ?
C29A C28A C22A 109.2(4) ?
C30A C28A C22A 109.5(4) ?
F1' B F2 67.6(4) ?
F1' B F3 116.6(5) ?
F2 B F3 121.9(4) ?
F1' B F4 122.0(5) ?
F2 B F4 111.0(4) ?
F3 B F4 111.5(3) ?
F1' B F1 39.9(4) ?
F2 B F1 106.7(4) ?
F3 B F1 102.3(4) ?
F4 B F1 100.6(4) ?
F1' B F2' 105.4(5) ?
F2 B F2' 39.7(4) ?
F3 B F2' 94.6(5) ?
F4 B F2' 100.9(4) ?
F1 B F2' 145.4(5) ?
Cl1S C1S Cl2S 112.3(3) ?
Cl3A C2A Cl4A 110.5(4) ?
Cl4B C2B Cl3B 126.4(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 1.850(3) y
Cu1 N5 1.924(3) y
Cu1 N5A 1.933(3) y
Cu1 O1A 1.948(3) y
O1 C19 1.322(5) ?
C1 N5 1.334(5) ?
C1 N2 1.354(5) ?
C1 C18 1.459(5) ?
N2 C3 1.383(5) ?
C3 C4 1.378(5) ?
C3 C6 1.464(5) ?
C4 N5 1.392(5) ?
C4 C12 1.475(6) ?
C6 C11 1.389(6) ?
C6 C7 1.399(6) ?
C7 C8 1.392(6) ?
C8 C9 1.387(7) ?
C9 C10 1.387(6) ?
C10 C11 1.384(6) ?
C12 C13 1.393(6) ?
C12 C17 1.401(6) ?
C13 C14 1.386(7) ?
C14 C15 1.376(8) ?
C15 C16 1.368(8) ?
C16 C17 1.398(7) ?
C18 C23 1.399(5) ?
C18 C19 1.425(5) ?
C19 C20 1.424(6) ?
C20 C21 1.379(6) ?
C20 C24 1.548(5) ?
C21 C22 1.407(6) ?
C22 C23 1.372(6) ?
C22 C28 1.531(6) ?
C24 C27 1.529(6) ?
C24 C26 1.538(7) ?
C24 C25 1.543(7) ?
C28 C29' 1.459(9) ?
C28 C30 1.483(7) ?
C28 C30' 1.525(8) ?
C28 C29 1.534(6) ?
C28 C31' 1.587(9) ?
C28 C31 1.600(7) ?
C1A N5A 1.345(5) ?
C1A N2A 1.349(5) ?
C1A C18A 1.447(5) ?
O1A C19A 1.264(5) ?
N2A C3A 1.374(5) ?
C3A C4A 1.391(5) ?
C3A C6A 1.462(5) ?
C4A N5A 1.374(5) ?
C4A C12A 1.468(5) ?
C6A C11A 1.386(6) ?
C6A C7A 1.404(6) ?
C7A C8A 1.379(6) ?
C8A C9A 1.377(7) ?
C9A C10A 1.380(7) ?
C10A C11A 1.391(6) ?
C12A C13A 1.387(6) ?
C12A C17A 1.394(6) ?
C13A C14A 1.394(6) ?
C14A C15A 1.377(8) ?
C15A C16A 1.379(7) ?
C16A C17A 1.387(6) ?
C18A C23A 1.401(6) ?
C18A C19A 1.449(6) ?
C19A C20A 1.460(6) ?
C20A C21A 1.365(7) ?
C20A C24A 1.540(7) ?
C21A C22A 1.420(6) ?
C22A C23A 1.383(6) ?
C22A C28A 1.545(7) ?
C24A C27A 1.536(9) ?
C24A C26A 1.537(8) ?
C24A C25A 1.552(7) ?
C28A C31A 1.525(7) ?
C28A C29A 1.530(8) ?
C28A C30A 1.532(7) ?
B F1' 1.334(6) ?
B F2 1.337(5) ?
B F3 1.349(5) ?
B F4 1.377(5) ?
B F1 1.428(6) ?
B F2' 1.434(6) ?
Cl1S C1S 1.728(6) ?
C1S Cl2S 1.762(6) ?
C2A Cl3A 1.721(7) ?
C2A Cl4A 1.740(7) ?
Cl4B C2B 1.734(10) ?
Cl3B C2B 1.735(10) ?
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
N5 Cu1 O1 C19 -34.7(3)
N5A Cu1 O1 C19 87.3(4)
O1A Cu1 O1 C19 -178.5(3)
N5 C1 N2 C3 1.0(4)
C18 C1 N2 C3 179.5(3)
C1 N2 C3 C4 -0.1(4)
C1 N2 C3 C6 -178.8(3)
N2 C3 C4 N5 -0.8(4)
C6 C3 C4 N5 177.7(4)
N2 C3 C4 C12 177.7(4)
C6 C3 C4 C12 -3.9(8)
N2 C1 N5 C4 -1.5(4)
C18 C1 N5 C4 -180.0(4)
N2 C1 N5 Cu1 161.2(2)
C18 C1 N5 Cu1 -17.3(5)
C3 C4 N5 C1 1.4(4)
C12 C4 N5 C1 -177.2(3)
C3 C4 N5 Cu1 -159.4(3)
C12 C4 N5 Cu1 22.0(5)
O1 Cu1 N5 C1 28.5(3)
N5A Cu1 N5 C1 -126.1(3)
O1A Cu1 N5 C1 129.6(3)
O1 Cu1 N5 C4 -172.7(3)
N5A Cu1 N5 C4 32.6(3)
O1A Cu1 N5 C4 -71.7(4)
C4 C3 C6 C11 32.8(7)
N2 C3 C6 C11 -148.9(4)
C4 C3 C6 C7 -148.3(4)
N2 C3 C6 C7 30.0(6)
C11 C6 C7 C8 -0.8(6)
C3 C6 C7 C8 -179.8(4)
C6 C7 C8 C9 1.2(7)
C7 C8 C9 C10 -0.5(7)
C8 C9 C10 C11 -0.5(7)
C9 C10 C11 C6 0.8(6)
C7 C6 C11 C10 -0.1(6)
C3 C6 C11 C10 178.8(4)
C3 C4 C12 C13 43.0(6)
N5 C4 C12 C13 -138.8(4)
C3 C4 C12 C17 -137.3(5)
N5 C4 C12 C17 40.9(6)
C17 C12 C13 C14 -0.3(6)
C4 C12 C13 C14 179.4(4)
C12 C13 C14 C15 0.2(7)
C13 C14 C15 C16 -0.4(8)
C14 C15 C16 C17 0.7(8)
C15 C16 C17 C12 -0.8(7)
C13 C12 C17 C16 0.6(6)
C4 C12 C17 C16 -179.1(4)
N5 C1 C18 C23 179.2(4)
N2 C1 C18 C23 1.0(6)
N5 C1 C18 C19 0.0(6)
N2 C1 C18 C19 -178.2(4)
Cu1 O1 C19 C20 -153.7(3)
Cu1 O1 C19 C18 26.9(5)
C23 C18 C19 O1 176.9(4)
C1 C18 C19 O1 -3.9(6)
C23 C18 C19 C20 -2.5(6)
C1 C18 C19 C20 176.7(3)
O1 C19 C20 C21 -176.3(4)
C18 C19 C20 C21 3.1(6)
O1 C19 C20 C24 8.7(6)
C18 C19 C20 C24 -171.9(4)
C19 C20 C21 C22 -1.3(6)
C24 C20 C21 C22 173.6(4)
C20 C21 C22 C23 -1.2(7)
C20 C21 C22 C28 -179.5(4)
C21 C22 C23 C18 1.9(6)
C28 C22 C23 C18 -179.9(4)
C19 C18 C23 C22 0.0(6)
C1 C18 C23 C22 -179.3(4)
C21 C20 C24 C27 -117.0(5)
C19 C20 C24 C27 57.8(5)
C21 C20 C24 C26 2.1(6)
C19 C20 C24 C26 176.9(4)
C21 C20 C24 C25 122.6(4)
C19 C20 C24 C25 -62.6(5)
C23 C22 C28 C29' 52.1(10)
C21 C22 C28 C29' -129.7(9)
C23 C22 C28 C30 -119.5(5)
C21 C22 C28 C30 58.6(6)
C23 C22 C28 C30' -164.3(7)
C21 C22 C28 C30' 13.9(8)
C23 C22 C28 C29 10.4(7)
C21 C22 C28 C29 -171.4(5)
C23 C22 C28 C31' -61.8(8)
C21 C22 C28 C31' 116.4(8)
C23 C22 C28 C31 121.5(5)
C21 C22 C28 C31 -60.4(6)
O1 Cu1 O1A C19A -171.0(5)
N5 Cu1 O1A C19A 88.0(5)
N5A Cu1 O1A C19A -20.5(5)
N5A C1A N2A C3A 0.7(4)
C18A C1A N2A C3A -177.1(4)
C1A N2A C3A C4A -0.2(4)
C1A N2A C3A C6A 177.2(4)
N2A C3A C4A N5A -0.3(4)
C6A C3A C4A N5A -177.4(4)
N2A C3A C4A C12A 179.3(4)
C6A C3A C4A C12A 2.3(7)
N2A C1A N5A C4A -0.9(4)
C18A C1A N5A C4A 177.0(4)
N2A C1A N5A Cu1 157.9(3)
C18A C1A N5A Cu1 -24.3(6)
C3A C4A N5A C1A 0.8(4)
C12A C4A N5A C1A -179.0(3)
C3A C4A N5A Cu1 -158.0(3)
C12A C4A N5A Cu1 22.3(5)
O1 Cu1 N5A C1A 124.7(3)
N5 Cu1 N5A C1A -115.2(3)
O1A Cu1 N5A C1A 29.2(3)
O1 Cu1 N5A C4A -80.1(4)
N5 Cu1 N5A C4A 40.1(3)
O1A Cu1 N5A C4A -175.6(3)
N2A C3A C6A C11A -148.9(4)
C4A C3A C6A C11A 27.7(6)
N2A C3A C6A C7A 28.0(6)
C4A C3A C6A C7A -155.4(4)
C11A C6A C7A C8A 0.1(6)
C3A C6A C7A C8A -176.9(4)
C6A C7A C8A C9A 0.0(7)
C7A C8A C9A C10A -0.3(7)
C8A C9A C10A C11A 0.4(7)
C7A C6A C11A C10A 0.0(6)
C3A C6A C11A C10A 177.0(4)
C9A C10A C11A C6A -0.2(6)
N5A C4A C12A C13A -135.5(4)
C3A C4A C12A C13A 44.9(6)
N5A C4A C12A C17A 41.8(5)
C3A C4A C12A C17A -137.9(4)
C17A C12A C13A C14A -0.6(6)
C4A C12A C13A C14A 176.7(4)
C12A C13A C14A C15A 0.4(7)
C13A C14A C15A C16A -0.8(8)
C14A C15A C16A C17A 1.5(8)
C15A C16A C17A C12A -1.7(7)
C13A C12A C17A C16A 1.2(6)
C4A C12A C17A C16A -176.1(4)
N5A C1A C18A C23A -179.8(4)
N2A C1A C18A C23A -2.2(6)
N5A C1A C18A C19A -1.5(6)
N2A C1A C18A C19A 176.0(4)
Cu1 O1A C19A C18A 3.5(8)
Cu1 O1A C19A C20A -173.7(3)
C23A C18A C19A O1A -169.1(5)
C1A C18A C19A O1A 12.6(7)
C23A C18A C19A C20A 8.2(6)
C1A C18A C19A C20A -170.1(4)
O1A C19A C20A C21A 169.0(5)
C18A C19A C20A C21A -8.4(6)
O1A C19A C20A C24A -8.2(7)
C18A C19A C20A C24A 174.4(4)
C19A C20A C21A C22A 2.6(7)
C24A C20A C21A C22A 179.6(5)
C20A C21A C22A C23A 3.8(7)
C20A C21A C22A C28A -177.7(4)
C21A C22A C23A C18A -4.2(7)
C28A C22A C23A C18A 177.3(4)
C1A C18A C23A C22A 176.5(4)
C19A C18A C23A C22A -1.8(6)
C21A C20A C24A C27A 125.5(5)
C19A C20A C24A C27A -57.6(6)
C21A C20A C24A C26A -111.2(6)
C19A C20A C24A C26A 65.7(6)
C21A C20A C24A C25A 6.3(7)
C19A C20A C24A C25A -176.7(5)
C23A C22A C28A C31A -175.5(5)
C21A C22A C28A C31A 6.1(7)
C23A C22A C28A C29A -53.4(6)
C21A C22A C28A C29A 128.2(5)
C23A C22A C28A C30A 64.0(6)
C21A C22A C28A C30A -114.5(5)
