#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/32/7003265.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_7003265
loop_
_publ_author_name
'Khusniyarov, Marat M.'
'Harms, Klaus'
'Burghaus, Olaf'
'Sundermeyer, Jörg'
'Sarkar, Biprajit'
'Kaim, Wolfgang'
'van Slageren, Joris'
'Duboc, Carole'
'Fiedler, Jan'
_publ_section_title
;
 A series of metal complexes with the non-innocent
 N,N′-bis(pentafluorophenyl)-o-phenylenediamido ligand: twisted
 geometry for tuning the electronic structure
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1355
_journal_page_last               1365
_journal_paper_doi               10.1039/b714974c
_journal_year                    2008
_chemical_formula_moiety         'C36 H8 Cu F20 N4, C4 H8 O, 0.5(C4 H8 O)'
_chemical_formula_sum            'C42 H20 Cu F20 N4 O1.5'
_chemical_formula_weight         1048.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.394(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   59.219(3)
_cell_length_b                   15.3696(8)
_cell_length_c                   8.5864(5)
_cell_measurement_reflns_used    19977
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      1.5
_cell_volume                     7750.1(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    'DIAMOND 3.1'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS-II'
_diffrn_measurement_method       'omega 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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            39236
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4168
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         6763
_refine_ls_number_restraints     262
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0392
_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)+(0.0582P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                4464
_reflns_number_total             6763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714974c.txt
_cod_data_source_block           no_4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C42 H20 Cu F20 N4 O1.50'
_cod_database_code               7003265
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38096(6) 0.42638(18) 0.6225(4) 0.0412(8) Uani 1 1 d . . .
C2 C 0.38566(6) 0.51657(19) 0.6501(4) 0.0491(9) Uani 1 1 d . . .
H2 H 0.4000 0.5341 0.7034 0.059 Uiso 1 1 calc R . .
C3 C 0.36973(7) 0.5772(2) 0.6006(5) 0.0629(11) Uani 1 1 d . . .
H3 H 0.3728 0.6369 0.6227 0.076 Uiso 1 1 calc R . .
C4 C 0.34852(7) 0.5529(2) 0.5165(5) 0.0686(12) Uani 1 1 d . . .
H4 H 0.3380 0.5966 0.4758 0.082 Uiso 1 1 calc R . .
C5 C 0.34305(6) 0.4679(2) 0.4936(5) 0.0552(10) Uani 1 1 d . . .
H5 H 0.3285 0.4525 0.4414 0.066 Uiso 1 1 calc R . .
C6 C 0.35882(6) 0.40203(19) 0.5466(4) 0.0433(8) Uani 1 1 d . . .
C7 C 0.41824(5) 0.37321(18) 0.7208(3) 0.0358(7) Uani 1 1 d . . .
C8 C 0.42861(6) 0.32386(19) 0.8477(4) 0.0389(7) Uani 1 1 d . . .
C9 C 0.45154(6) 0.3286(2) 0.8986(3) 0.0415(8) Uani 1 1 d . . .
C10 C 0.46504(6) 0.3849(2) 0.8276(4) 0.0432(8) Uani 1 1 d . . .
C11 C 0.45554(6) 0.4336(2) 0.7013(4) 0.0406(7) Uani 1 1 d . . .
C12 C 0.43289(6) 0.42578(18) 0.6478(3) 0.0385(7) Uani 1 1 d . . .
C13 C 0.33394(6) 0.28205(19) 0.4749(4) 0.0403(8) Uani 1 1 d . . .
C14 C 0.31455(6) 0.3014(2) 0.5449(4) 0.0470(8) Uani 1 1 d . . .
C15 C 0.29376(6) 0.2642(3) 0.4970(5) 0.0586(10) Uani 1 1 d . . .
C16 C 0.29176(7) 0.2032(3) 0.3788(5) 0.0615(11) Uani 1 1 d . . .
C17 C 0.31039(7) 0.1803(2) 0.3116(4) 0.0548(10) Uani 1 1 d . . .
C18 C 0.33125(6) 0.2191(2) 0.3581(4) 0.0445(8) Uani 1 1 d . . .
C19 C 0.38374(6) 0.06615(19) 0.6392(4) 0.0425(8) Uani 1 1 d . . .
C20 C 0.37905(7) -0.0234(2) 0.6668(4) 0.0516(9) Uani 1 1 d . . .
H20 H 0.3658 -0.0392 0.7114 0.062 Uiso 1 1 calc R . .
C21 C 0.39354(7) -0.0853(2) 0.6295(5) 0.0577(10) Uani 1 1 d . . .
H21 H 0.3905 -0.1445 0.6498 0.069 Uiso 1 1 calc R . .
C22 C 0.41309(7) -0.0639(2) 0.5613(5) 0.0590(10) Uani 1 1 d . . .
H22 H 0.4227 -0.1092 0.5336 0.071 Uiso 1 1 calc R . .
C23 C 0.41859(7) 0.0203(2) 0.5339(4) 0.0512(9) Uani 1 1 d . . .
H23 H 0.4321 0.0335 0.4901 0.061 Uiso 1 1 calc R . .
C24 C 0.40389(6) 0.08794(19) 0.5716(4) 0.0424(8) Uani 1 1 d . . .
C25 C 0.34994(6) 0.12743(19) 0.7252(4) 0.0446(8) Uani 1 1 d . . .
C26 C 0.34452(7) 0.1820(2) 0.8461(4) 0.0510(9) Uani 1 1 d . . .
C27 C 0.32306(7) 0.1881(2) 0.8880(4) 0.0581(10) Uani 1 1 d . . .
C28 C 0.30597(7) 0.1386(3) 0.8137(5) 0.0632(10) Uani 1 1 d . . .
C29 C 0.31020(7) 0.0841(2) 0.6930(5) 0.0597(10) Uani 1 1 d . . .
C30 C 0.33174(6) 0.0794(2) 0.6500(4) 0.0497(9) Uani 1 1 d . . .
C31 C 0.42582(6) 0.20772(19) 0.4902(4) 0.0402(7) Uani 1 1 d . . .
C32 C 0.44790(6) 0.1952(2) 0.5650(4) 0.0425(8) Uani 1 1 d . . .
C33 C 0.46634(6) 0.2369(2) 0.5193(4) 0.0472(8) Uani 1 1 d . . .
C34 C 0.46351(6) 0.2968(2) 0.3981(4) 0.0456(8) Uani 1 1 d . . .
C35 C 0.44196(6) 0.3132(2) 0.3254(4) 0.0422(8) Uani 1 1 d . . .
C36 C 0.42386(6) 0.26999(19) 0.3699(4) 0.0393(7) Uani 1 1 d . . .
F8 F 0.41582(3) 0.26921(12) 0.9210(2) 0.0531(5) Uani 1 1 d . . .
F9 F 0.46079(3) 0.27771(13) 1.0169(2) 0.0558(5) Uani 1 1 d . . .
F10 F 0.48717(3) 0.39210(14) 0.8815(2) 0.0588(5) Uani 1 1 d . . .
F11 F 0.46882(3) 0.48521(13) 0.6257(2) 0.0565(5) Uani 1 1 d . . .
F12 F 0.42489(3) 0.46904(11) 0.5152(2) 0.0475(5) Uani 1 1 d . . .
F14 F 0.31622(4) 0.35676(14) 0.6677(2) 0.0615(5) Uani 1 1 d . . .
F15 F 0.27580(4) 0.28506(19) 0.5687(3) 0.0898(8) Uani 1 1 d . . .
F16 F 0.27165(4) 0.16540(18) 0.3339(3) 0.0910(9) Uani 1 1 d . . .
F17 F 0.30882(5) 0.11744(14) 0.2011(3) 0.0761(7) Uani 1 1 d . . .
F18 F 0.34917(4) 0.19418(13) 0.2891(2) 0.0595(5) Uani 1 1 d . . .
F26 F 0.36096(4) 0.23332(12) 0.9205(2) 0.0579(5) Uani 1 1 d . . .
F27 F 0.31892(5) 0.24528(16) 0.9994(3) 0.0765(7) Uani 1 1 d . . .
F28 F 0.28489(5) 0.14460(18) 0.8525(4) 0.0910(8) Uani 1 1 d . . .
F29 F 0.29314(4) 0.03972(14) 0.6102(3) 0.0781(7) Uani 1 1 d . . .
F30 F 0.33491(4) 0.03109(12) 0.5225(2) 0.0587(6) Uani 1 1 d . . .
F32 F 0.45129(3) 0.14241(12) 0.6919(2) 0.0538(5) Uani 1 1 d . . .
F33 F 0.48718(3) 0.22213(15) 0.5957(3) 0.0658(6) Uani 1 1 d . . .
F34 F 0.48142(4) 0.33826(14) 0.3536(2) 0.0627(6) Uani 1 1 d . . .
F35 F 0.43870(3) 0.37445(11) 0.2129(2) 0.0504(5) Uani 1 1 d . . .
F36 F 0.40292(3) 0.28895(12) 0.2965(2) 0.0490(5) Uani 1 1 d . . .
N1 N 0.39506(4) 0.35941(16) 0.6679(3) 0.0410(6) Uani 1 1 d . . .
N2 N 0.35575(5) 0.31556(16) 0.5248(3) 0.0421(6) Uani 1 1 d . . .
N3 N 0.37150(5) 0.13565(16) 0.6778(3) 0.0427(6) Uani 1 1 d . . .
N4 N 0.40595(5) 0.17381(15) 0.5380(3) 0.0411(6) Uani 1 1 d . . .
Cu1 Cu 0.382175(7) 0.24622(2) 0.60601(4) 0.03819(11) Uani 1 1 d . . .
O700 O 0.2900(3) 0.3863(12) 0.164(3) 0.254(9) Uani 0.50 1 d PDU A 2
C701 C 0.2725(3) 0.3547(13) 0.056(3) 0.207(8) Uani 0.50 1 d PDU A 2
H70I H 0.2630 0.3123 0.1055 0.248 Uiso 0.50 1 calc PR A 2
H70J H 0.2785 0.3267 -0.0338 0.248 Uiso 0.50 1 calc PR A 2
C702 C 0.2594(3) 0.4347(11) 0.007(2) 0.167(6) Uani 0.50 1 d PDU A 2
H70K H 0.2432 0.4210 -0.0277 0.201 Uiso 0.50 1 calc PR A 2
H70L H 0.2658 0.4646 -0.0796 0.201 Uiso 0.50 1 calc PR A 2
C703 C 0.2620(4) 0.4895(15) 0.154(3) 0.251(10) Uani 0.50 1 d PDU A 2
H70M H 0.2476 0.4920 0.2011 0.301 Uiso 0.50 1 calc PR A 2
H70N H 0.2669 0.5494 0.1323 0.301 Uiso 0.50 1 calc PR A 2
C704 C 0.2807(3) 0.4409(17) 0.262(3) 0.255(10) Uani 0.50 1 d PDU A 2
H70O H 0.2922 0.4820 0.3134 0.307 Uiso 0.50 1 calc PR A 2
H70P H 0.2740 0.4079 0.3444 0.307 Uiso 0.50 1 calc PR A 2
O800 O 0.4926(4) 0.0011(14) 0.388(3) 0.372(12) Uani 0.50 1 d PDU B -1
C801 C 0.5154(4) 0.0368(18) 0.413(3) 0.305(12) Uani 0.50 1 d PDU B -1
H80A H 0.5268 -0.0097 0.4397 0.366 Uiso 0.50 1 calc PR B -1
H80B H 0.5168 0.0806 0.4979 0.366 Uiso 0.50 1 calc PR B -1
C802 C 0.5185(4) 0.0792(18) 0.254(4) 0.280(11) Uani 0.50 1 d PDU B -1
H80C H 0.5228 0.0356 0.1784 0.336 Uiso 0.50 1 calc PR B -1
H80D H 0.5302 0.1257 0.2675 0.336 Uiso 0.50 1 calc PR B -1
C803 C 0.4946(4) 0.1166(14) 0.202(3) 0.276(11) Uani 0.50 1 d PDU B -1
H80E H 0.4897 0.1043 0.0892 0.331 Uiso 0.50 1 calc PR B -1
H80F H 0.4944 0.1803 0.2185 0.331 Uiso 0.50 1 calc PR B -1
C804 C 0.4791(4) 0.0698(14) 0.306(3) 0.312(12) Uani 0.50 1 d PDU B -1
H80G H 0.4738 0.1111 0.3819 0.374 Uiso 0.50 1 calc PR B -1
H80H H 0.4656 0.0452 0.2404 0.374 Uiso 0.50 1 calc PR B -1
O900 O 0.2810(5) 0.4873(17) 0.000(3) 0.374(12) Uani 0.50 1 d PDU C 1
C901 C 0.2728(7) 0.4198(18) -0.095(3) 0.357(14) Uani 0.50 1 d PDU C 1
H90C H 0.2852 0.3836 -0.1258 0.428 Uiso 0.50 1 calc PR C 1
H90D H 0.2631 0.4410 -0.1899 0.428 Uiso 0.50 1 calc PR C 1
C902 C 0.2590(5) 0.371(3) 0.011(3) 0.321(14) Uani 0.50 1 d PDU C 1
H90E H 0.2602 0.3075 -0.0061 0.385 Uiso 0.50 1 calc PR C 1
H90F H 0.2428 0.3880 -0.0095 0.385 Uiso 0.50 1 calc PR C 1
C903 C 0.2688(5) 0.3945(18) 0.179(3) 0.299(13) Uani 0.50 1 d PDU C 1
H90G H 0.2731 0.3421 0.2431 0.359 Uiso 0.50 1 calc PR C 1
H90H H 0.2582 0.4305 0.2312 0.359 Uiso 0.50 1 calc PR C 1
C904 C 0.2901(5) 0.447(2) 0.146(3) 0.304(14) Uani 0.50 1 d PDU C 1
H90A H 0.2946 0.4907 0.2291 0.365 Uiso 0.50 1 calc PR C 1
H90B H 0.3032 0.4088 0.1336 0.365 Uiso 0.50 1 calc PR C 1
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'
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'
Cu Cu 0.3201 1.2651 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 126.3(3) . . ?
N1 C1 C6 115.2(3) . . ?
C2 C1 C6 118.4(3) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N2 C6 C5 126.1(3) . . ?
N2 C6 C1 114.7(3) . . ?
C5 C6 C1 119.1(3) . . ?
C12 C7 C8 115.3(3) . . ?
C12 C7 N1 125.5(3) . . ?
C8 C7 N1 118.7(3) . . ?
F8 C8 C9 118.6(3) . . ?
F8 C8 C7 119.1(3) . . ?
C9 C8 C7 122.3(3) . . ?
F9 C9 C10 119.9(3) . . ?
F9 C9 C8 120.0(3) . . ?
C10 C9 C8 120.1(3) . . ?
F10 C10 C9 119.9(3) . . ?
F10 C10 C11 120.7(3) . . ?
C9 C10 C11 119.3(3) . . ?
F11 C11 C12 120.1(3) . . ?
F11 C11 C10 119.8(3) . . ?
C12 C11 C10 120.1(3) . . ?
F12 C12 C11 117.6(3) . . ?
F12 C12 C7 119.6(3) . . ?
C11 C12 C7 122.8(3) . . ?
C18 C13 C14 115.8(3) . . ?
C18 C13 N2 119.4(3) . . ?
C14 C13 N2 124.4(3) . . ?
F14 C14 C15 118.1(3) . . ?
F14 C14 C13 119.3(3) . . ?
C15 C14 C13 122.6(3) . . ?
F15 C15 C14 119.9(4) . . ?
F15 C15 C16 120.4(4) . . ?
C14 C15 C16 119.6(4) . . ?
F16 C16 C17 120.6(4) . . ?
F16 C16 C15 119.8(4) . . ?
C17 C16 C15 119.5(3) . . ?
F17 C17 C16 119.9(3) . . ?
F17 C17 C18 119.3(4) . . ?
C16 C17 C18 120.8(3) . . ?
F18 C18 C17 118.7(3) . . ?
F18 C18 C13 119.8(3) . . ?
C17 C18 C13 121.6(3) . . ?
N3 C19 C20 126.6(3) . . ?
N3 C19 C24 114.5(3) . . ?
C20 C19 C24 118.8(3) . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.3(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 121.5(4) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 119.3(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
N4 C24 C23 126.1(3) . . ?
N4 C24 C19 114.5(3) . . ?
C23 C24 C19 119.2(3) . . ?
C30 C25 N3 126.5(3) . . ?
C30 C25 C26 115.0(3) . . ?
N3 C25 C26 117.8(3) . . ?
F26 C26 C27 118.3(3) . . ?
F26 C26 C25 118.7(3) . . ?
C27 C26 C25 123.0(3) . . ?
F27 C27 C28 120.5(4) . . ?
F27 C27 C26 119.5(4) . . ?
C28 C27 C26 120.0(4) . . ?
F28 C28 C27 120.5(4) . . ?
F28 C28 C29 119.6(4) . . ?
C27 C28 C29 119.8(4) . . ?
F29 C29 C30 119.4(4) . . ?
F29 C29 C28 120.6(4) . . ?
C30 C29 C28 119.9(4) . . ?
F30 C30 C29 118.4(3) . . ?
F30 C30 C25 119.0(3) . . ?
C29 C30 C25 122.4(4) . . ?
C32 C31 N4 126.1(3) . . ?
C32 C31 C36 114.7(3) . . ?
N4 C31 C36 118.6(3) . . ?
F32 C32 C33 118.1(3) . . ?
F32 C32 C31 119.2(3) . . ?
C33 C32 C31 122.7(3) . . ?
F33 C33 C32 120.0(3) . . ?
F33 C33 C34 119.7(3) . . ?
C32 C33 C34 120.3(3) . . ?
F34 C34 C35 120.6(3) . . ?
F34 C34 C33 120.6(3) . . ?
C35 C34 C33 118.8(3) . . ?
F35 C35 C36 119.9(3) . . ?
F35 C35 C34 119.7(3) . . ?
C36 C35 C34 120.3(3) . . ?
F36 C36 C35 118.4(3) . . ?
F36 C36 C31 118.4(3) . . ?
C35 C36 C31 123.2(3) . . ?
C1 N1 C7 121.3(2) . . ?
C1 N1 Cu1 113.4(2) . . ?
C7 N1 Cu1 123.74(19) . . ?
C6 N2 C13 120.3(3) . . ?
C6 N2 Cu1 113.7(2) . . ?
C13 N2 Cu1 125.00(19) . . ?
C19 N3 C25 122.6(3) . . ?
C19 N3 Cu1 113.9(2) . . ?
C25 N3 Cu1 121.3(2) . . ?
C24 N4 C31 121.8(3) . . ?
C24 N4 Cu1 113.9(2) . . ?
C31 N4 Cu1 123.05(19) . . ?
N3 Cu1 N4 82.65(11) . . ?
N3 Cu1 N1 145.92(11) . . ?
N4 Cu1 N1 108.70(11) . . ?
N3 Cu1 N2 108.25(11) . . ?
N4 Cu1 N2 141.84(11) . . ?
N1 Cu1 N2 82.95(10) . . ?
C704 O700 C701 107.4(18) . . ?
O700 C701 C702 102.7(15) . . ?
O700 C701 H70I 111.2 . . ?
C702 C701 H70I 111.2 . . ?
O700 C701 H70J 111.2 . . ?
C702 C701 H70J 111.2 . . ?
H70I C701 H70J 109.1 . . ?
C701 C702 C703 103.1(15) . . ?
C701 C702 H70K 111.1 . . ?
C703 C702 H70K 111.1 . . ?
C701 C702 H70L 111.1 . . ?
C703 C702 H70L 111.1 . . ?
H70K C702 H70L 109.1 . . ?
C702 C703 C704 102.9(13) . . ?
C702 C703 H70M 111.2 . . ?
C704 C703 H70M 111.2 . . ?
C702 C703 H70N 111.2 . . ?
C704 C703 H70N 111.2 . . ?
H70M C703 H70N 109.1 . . ?
O700 C704 C703 104.2(16) . . ?
O700 C704 H70O 110.9 . . ?
C703 C704 H70O 110.9 . . ?
O700 C704 H70P 110.9 . . ?
C703 C704 H70P 110.9 . . ?
H70O C704 H70P 108.9 . . ?
C801 O800 C804 103.9(15) . . ?
O800 C801 C802 104.1(13) . . ?
O800 C801 H80A 110.9 . . ?
C802 C801 H80A 110.9 . . ?
O800 C801 H80B 110.9 . . ?
C802 C801 H80B 110.9 . . ?
H80A C801 H80B 109.0 . . ?
C801 C802 C803 102.0(11) . . ?
C801 C802 H80C 111.4 . . ?
C803 C802 H80C 111.4 . . ?
C801 C802 H80D 111.4 . . ?
C803 C802 H80D 111.4 . . ?
H80C C802 H80D 109.2 . . ?
C802 C803 C804 104.5(10) . . ?
C802 C803 H80E 110.9 . . ?
C804 C803 H80E 110.9 . . ?
C802 C803 H80F 110.9 . . ?
C804 C803 H80F 110.9 . . ?
H80E C803 H80F 108.9 . . ?
O800 C804 C803 106.8(11) . . ?
O800 C804 H80G 110.4 . . ?
C803 C804 H80G 110.4 . . ?
O800 C804 H80H 110.4 . . ?
C803 C804 H80H 110.4 . . ?
H80G C804 H80H 108.6 . . ?
C901 O900 C904 105(2) . . ?
O900 C901 C902 102(2) . . ?
O900 C901 H90C 111.5 . . ?
C902 C901 H90C 111.5 . . ?
O900 C901 H90D 111.5 . . ?
C902 C901 H90D 111.5 . . ?
H90C C901 H90D 109.3 . . ?
C901 C902 C903 106.3(17) . . ?
C901 C902 H90E 110.5 . . ?
C903 C902 H90E 110.5 . . ?
C901 C902 H90F 110.5 . . ?
C903 C902 H90F 110.5 . . ?
H90E C902 H90F 108.7 . . ?
C902 C903 C904 99.9(16) . . ?
C902 C903 H90G 111.8 . . ?
C904 C903 H90G 111.8 . . ?
C902 C903 H90H 111.8 . . ?
C904 C903 H90H 111.8 . . ?
H90G C903 H90H 109.5 . . ?
O900 C904 C903 99.3(18) . . ?
O900 C904 H90A 111.9 . . ?
C903 C904 H90A 111.9 . . ?
O900 C904 H90B 111.9 . . ?
C903 C904 H90B 111.9 . . ?
H90A C904 H90B 109.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.351(4) . ?
C1 C2 1.428(4) . ?
C1 C6 1.437(4) . ?
C2 C3 1.355(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.355(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(5) . ?
C5 H5 0.9500 . ?
C6 N2 1.351(4) . ?
C7 C12 1.392(4) . ?
C7 C8 1.402(4) . ?
C7 N1 1.406(4) . ?
C8 F8 1.341(4) . ?
C8 C9 1.374(5) . ?
C9 F9 1.343(3) . ?
C9 C10 1.373(5) . ?
C10 F10 1.337(4) . ?
C10 C11 1.377(4) . ?
C11 F11 1.342(4) . ?
C11 C12 1.366(4) . ?
C12 F12 1.351(3) . ?
C13 C18 1.388(5) . ?
C13 C14 1.395(5) . ?
C13 N2 1.406(4) . ?
C14 F14 1.348(4) . ?
C14 C15 1.372(5) . ?
C15 F15 1.335(5) . ?
C15 C16 1.376(6) . ?
C16 F16 1.337(4) . ?
C16 C17 1.355(6) . ?
C17 F17 1.349(4) . ?
C17 C18 1.383(5) . ?
C18 F18 1.337(4) . ?
C19 N3 1.356(4) . ?
C19 C20 1.429(4) . ?
C19 C24 1.432(5) . ?
C20 C21 1.347(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.362(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.420(5) . ?
C23 H23 0.9500 . ?
C24 N4 1.360(4) . ?
C25 C30 1.394(5) . ?
C25 N3 1.395(4) . ?
C25 C26 1.404(5) . ?
C26 F26 1.348(4) . ?
C26 C27 1.368(5) . ?
C27 F27 1.344(4) . ?
C27 C28 1.358(6) . ?
C28 F28 1.336(5) . ?
C28 C29 1.380(6) . ?
C29 F29 1.345(4) . ?
C29 C30 1.375(5) . ?
C30 F30 1.356(4) . ?
C31 C32 1.394(4) . ?
C31 N4 1.396(4) . ?
C31 C36 1.402(4) . ?
C32 F32 1.352(3) . ?
C32 C33 1.367(5) . ?
C33 F33 1.340(4) . ?
C33 C34 1.383(5) . ?
C34 F34 1.335(4) . ?
C34 C35 1.370(5) . ?
C35 F35 1.345(3) . ?
C35 C36 1.356(5) . ?
C36 F36 1.349(3) . ?
N1 Cu1 1.946(2) . ?
N2 Cu1 1.947(3) . ?
N3 Cu1 1.941(3) . ?
N4 Cu1 1.942(3) . ?
O700 C704 1.356(17) . ?
O700 C701 1.389(16) . ?
C701 C702 1.487(16) . ?
C701 H70I 0.9900 . ?
C701 H70J 0.9900 . ?
C702 C703 1.511(15) . ?
C702 H70K 0.9900 . ?
C702 H70L 0.9900 . ?
C703 C704 1.542(18) . ?
C703 H70M 0.9900 . ?
C703 H70N 0.9900 . ?
C704 H70O 0.9900 . ?
C704 H70P 0.9900 . ?
O800 C801 1.4496(11) . ?
O800 C804 1.4496(11) . ?
C801 C802 1.5398(11) . ?
C801 H80A 0.9900 . ?
C801 H80B 0.9900 . ?
C802 C803 1.5399(11) . ?
C802 H80C 0.9900 . ?
C802 H80D 0.9900 . ?
C803 C804 1.5400(11) . ?
C803 H80E 0.9900 . ?
C803 H80F 0.9900 . ?
C804 H80G 0.9900 . ?
C804 H80H 0.9900 . ?
O900 C901 1.370(18) . ?
O900 C904 1.436(19) . ?
C901 C902 1.498(18) . ?
C901 H90C 0.9900 . ?
C901 H90D 0.9900 . ?
C902 C903 1.527(17) . ?
C902 H90E 0.9900 . ?
C902 H90F 0.9900 . ?
C903 C904 1.552(18) . ?
C903 H90G 0.9900 . ?
C903 H90H 0.9900 . ?
C904 H90A 0.9900 . ?
C904 H90B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -178.7(4) . . . . ?
C6 C1 C2 C3 -2.2(6) . . . . ?
C1 C2 C3 C4 -2.1(7) . . . . ?
C2 C3 C4 C5 4.8(7) . . . . ?
C3 C4 C5 C6 -3.0(7) . . . . ?
C4 C5 C6 N2 -176.9(4) . . . . ?
C4 C5 C6 C1 -1.3(6) . . . . ?
N1 C1 C6 N2 -3.1(5) . . . . ?
C2 C1 C6 N2 180.0(3) . . . . ?
N1 C1 C6 C5 -179.3(3) . . . . ?
C2 C1 C6 C5 3.9(5) . . . . ?
C12 C7 C8 F8 -177.7(3) . . . . ?
N1 C7 C8 F8 -4.2(4) . . . . ?
C12 C7 C8 C9 1.4(4) . . . . ?
N1 C7 C8 C9 174.9(3) . . . . ?
F8 C8 C9 F9 1.6(4) . . . . ?
C7 C8 C9 F9 -177.6(3) . . . . ?
F8 C8 C9 C10 -179.0(3) . . . . ?
C7 C8 C9 C10 1.9(5) . . . . ?
F9 C9 C10 F10 -3.3(5) . . . . ?
C8 C9 C10 F10 177.2(3) . . . . ?
F9 C9 C10 C11 176.7(3) . . . . ?
C8 C9 C10 C11 -2.7(5) . . . . ?
F10 C10 C11 F11 3.7(5) . . . . ?
C9 C10 C11 F11 -176.3(3) . . . . ?
F10 C10 C11 C12 -179.8(3) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
F11 C11 C12 F12 2.3(4) . . . . ?
C10 C11 C12 F12 -174.2(3) . . . . ?
F11 C11 C12 C7 179.9(3) . . . . ?
C10 C11 C12 C7 3.4(5) . . . . ?
C8 C7 C12 F12 173.5(3) . . . . ?
N1 C7 C12 F12 0.5(4) . . . . ?
C8 C7 C12 C11 -4.1(4) . . . . ?
N1 C7 C12 C11 -177.0(3) . . . . ?
C18 C13 C14 F14 174.7(3) . . . . ?
N2 C13 C14 F14 1.0(5) . . . . ?
C18 C13 C14 C15 -3.2(5) . . . . ?
N2 C13 C14 C15 -176.9(3) . . . . ?
F14 C14 C15 F15 1.9(5) . . . . ?
C13 C14 C15 F15 179.9(3) . . . . ?
F14 C14 C15 C16 -175.8(3) . . . . ?
C13 C14 C15 C16 2.1(5) . . . . ?
F15 C15 C16 F16 0.9(6) . . . . ?
C14 C15 C16 F16 178.6(3) . . . . ?
F15 C15 C16 C17 -177.4(4) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
F16 C16 C17 F17 -1.6(6) . . . . ?
C15 C16 C17 F17 176.7(3) . . . . ?
F16 C16 C17 C18 -179.8(3) . . . . ?
C15 C16 C17 C18 -1.5(6) . . . . ?
F17 C17 C18 F18 1.5(5) . . . . ?
C16 C17 C18 F18 179.7(3) . . . . ?
F17 C17 C18 C13 -177.9(3) . . . . ?
C16 C17 C18 C13 0.3(5) . . . . ?
C14 C13 C18 F18 -177.5(3) . . . . ?
N2 C13 C18 F18 -3.4(5) . . . . ?
C14 C13 C18 C17 2.0(5) . . . . ?
N2 C13 C18 C17 176.0(3) . . . . ?
N3 C19 C20 C21 -176.3(3) . . . . ?
C24 C19 C20 C21 0.1(5) . . . . ?
C19 C20 C21 C22 -1.0(5) . . . . ?
C20 C21 C22 C23 1.8(6) . . . . ?
C21 C22 C23 C24 -1.6(5) . . . . ?
C22 C23 C24 N4 -173.5(3) . . . . ?
C22 C23 C24 C19 0.7(5) . . . . ?
N3 C19 C24 N4 -8.2(4) . . . . ?
C20 C19 C24 N4 174.9(3) . . . . ?
N3 C19 C24 C23 176.9(3) . . . . ?
C20 C19 C24 C23 0.1(4) . . . . ?
C30 C25 C26 F26 -177.3(3) . . . . ?
N3 C25 C26 F26 -6.4(4) . . . . ?
C30 C25 C26 C27 0.1(5) . . . . ?
N3 C25 C26 C27 171.0(3) . . . . ?
F26 C26 C27 F27 0.9(5) . . . . ?
C25 C26 C27 F27 -176.5(3) . . . . ?
F26 C26 C27 C28 178.8(3) . . . . ?
C25 C26 C27 C28 1.4(6) . . . . ?
F27 C27 C28 F28 -1.5(6) . . . . ?
C26 C27 C28 F28 -179.3(3) . . . . ?
F27 C27 C28 C29 176.0(3) . . . . ?
C26 C27 C28 C29 -1.8(6) . . . . ?
F28 C28 C29 F29 2.7(5) . . . . ?
C27 C28 C29 F29 -174.9(3) . . . . ?
F28 C28 C29 C30 178.3(3) . . . . ?
C27 C28 C29 C30 0.8(6) . . . . ?
F29 C29 C30 F30 1.2(5) . . . . ?
C28 C29 C30 F30 -174.4(3) . . . . ?
F29 C29 C30 C25 176.4(3) . . . . ?
C28 C29 C30 C25 0.7(5) . . . . ?
N3 C25 C30 F30 4.0(5) . . . . ?
C26 C25 C30 F30 174.0(3) . . . . ?
N3 C25 C30 C29 -171.2(3) . . . . ?
C26 C25 C30 C29 -1.1(5) . . . . ?
N4 C31 C32 F32 3.4(5) . . . . ?
C36 C31 C32 F32 174.1(3) . . . . ?
N4 C31 C32 C33 -173.9(3) . . . . ?
C36 C31 C32 C33 -3.3(5) . . . . ?
F32 C32 C33 F33 2.8(5) . . . . ?
C31 C32 C33 F33 -179.9(3) . . . . ?
F32 C32 C33 C34 -174.9(3) . . . . ?
C31 C32 C33 C34 2.5(5) . . . . ?
F33 C33 C34 F34 1.8(5) . . . . ?
C32 C33 C34 F34 179.5(3) . . . . ?
F33 C33 C34 C35 -177.7(3) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
F34 C34 C35 F35 -3.0(5) . . . . ?
C33 C34 C35 F35 176.5(3) . . . . ?
F34 C34 C35 C36 179.2(3) . . . . ?
C33 C34 C35 C36 -1.3(5) . . . . ?
F35 C35 C36 F36 1.3(4) . . . . ?
C34 C35 C36 F36 179.2(3) . . . . ?
F35 C35 C36 C31 -177.5(3) . . . . ?
C34 C35 C36 C31 0.3(5) . . . . ?
C32 C31 C36 F36 -176.9(3) . . . . ?
N4 C31 C36 F36 -5.6(4) . . . . ?
C32 C31 C36 C35 1.9(4) . . . . ?
N4 C31 C36 C35 173.3(3) . . . . ?
C2 C1 N1 C7 -13.5(5) . . . . ?
C6 C1 N1 C7 169.9(3) . . . . ?
C2 C1 N1 Cu1 -179.7(3) . . . . ?
C6 C1 N1 Cu1 3.7(4) . . . . ?
C12 C7 N1 C1 -46.7(5) . . . . ?
C8 C7 N1 C1 140.6(3) . . . . ?
C12 C7 N1 Cu1 118.0(3) . . . . ?
C8 C7 N1 Cu1 -54.7(4) . . . . ?
C5 C6 N2 C13 -14.2(5) . . . . ?
C1 C6 N2 C13 170.0(3) . . . . ?
C5 C6 N2 Cu1 176.8(3) . . . . ?
C1 C6 N2 Cu1 1.0(4) . . . . ?
C18 C13 N2 C6 135.8(3) . . . . ?
C14 C13 N2 C6 -50.7(4) . . . . ?
C18 C13 N2 Cu1 -56.6(4) . . . . ?
C14 C13 N2 Cu1 117.0(3) . . . . ?
C20 C19 N3 C25 -12.2(5) . . . . ?
C24 C19 N3 C25 171.3(3) . . . . ?
C20 C19 N3 Cu1 -175.6(3) . . . . ?
C24 C19 N3 Cu1 7.8(3) . . . . ?
C30 C25 N3 C19 -49.0(5) . . . . ?
C26 C25 N3 C19 141.2(3) . . . . ?
C30 C25 N3 Cu1 113.2(3) . . . . ?
C26 C25 N3 Cu1 -56.5(4) . . . . ?
C23 C24 N4 C31 -13.7(5) . . . . ?
C19 C24 N4 C31 171.9(3) . . . . ?
C23 C24 N4 Cu1 179.1(3) . . . . ?
C19 C24 N4 Cu1 4.7(3) . . . . ?
C32 C31 N4 C24 -50.4(4) . . . . ?
C36 C31 N4 C24 139.3(3) . . . . ?
C32 C31 N4 Cu1 115.6(3) . . . . ?
C36 C31 N4 Cu1 -54.7(4) . . . . ?
C19 N3 Cu1 N4 -4.2(2) . . . . ?
C25 N3 Cu1 N4 -167.9(2) . . . . ?
C19 N3 Cu1 N1 -116.9(2) . . . . ?
C25 N3 Cu1 N1 79.4(3) . . . . ?
C19 N3 Cu1 N2 138.2(2) . . . . ?
C25 N3 Cu1 N2 -25.5(3) . . . . ?
C24 N4 Cu1 N3 -0.4(2) . . . . ?
C31 N4 Cu1 N3 -167.4(2) . . . . ?
C24 N4 Cu1 N1 146.5(2) . . . . ?
C31 N4 Cu1 N1 -20.5(3) . . . . ?
C24 N4 Cu1 N2 -110.7(2) . . . . ?
C31 N4 Cu1 N2 82.3(3) . . . . ?
C1 N1 Cu1 N3 -114.8(3) . . . . ?
C7 N1 Cu1 N3 79.4(3) . . . . ?
C1 N1 Cu1 N4 140.2(2) . . . . ?
C7 N1 Cu1 N4 -25.6(3) . . . . ?
C1 N1 Cu1 N2 -2.5(2) . . . . ?
C7 N1 Cu1 N2 -168.3(3) . . . . ?
C6 N2 Cu1 N3 147.7(2) . . . . ?
C13 N2 Cu1 N3 -20.7(3) . . . . ?
C6 N2 Cu1 N4 -110.7(3) . . . . ?
C13 N2 Cu1 N4 81.0(3) . . . . ?
C6 N2 Cu1 N1 0.7(2) . . . . ?
C13 N2 Cu1 N1 -167.6(3) . . . . ?
C704 O700 C701 C702 46(3) . . . . ?
O700 C701 C702 C703 -33(2) . . . . ?
C701 C702 C703 C704 11(2) . . . . ?
C701 O700 C704 C703 -39(3) . . . . ?
C702 C703 C704 O700 15(3) . . . . ?
C804 O800 C801 C802 -44(3) . . . . ?
O800 C801 C802 C803 37(3) . . . . ?
C801 C802 C803 C804 -16(3) . . . . ?
C801 O800 C804 C803 33(3) . . . . ?
C802 C803 C804 O800 -10(3) . . . . ?
C904 O900 C901 C902 49(4) . . . . ?
O900 C901 C902 C903 -24(4) . . . . ?
C901 C902 C903 C904 -7(3) . . . . ?
C901 O900 C904 C903 -54(3) . . . . ?
C902 C903 C904 O900 34(3) . . . . ?
