#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:33:09 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228684 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/99/1549936.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_1549936
loop_
_publ_author_name
'Ghavami, Zohreh S.'
'Anneser, Markus R.'
'Kaiser, Felix'
'Altmann, Philipp J.'
'Hofmann, Benjamin J.'
'Schlagintweit, Jonas F.'
'Grivani, Gholamhossein'
'Kühn, Fritz E'
_publ_section_title
;
 A bench stable formal Cu(iii) N-heterocyclic carbene accessible
 from simple copper(ii) acetate.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              8307
_journal_page_last               8314
_journal_paper_doi               10.1039/c8sc01834k
_journal_volume                  9
_journal_year                    2018
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H26 Cu N8 O, 3(F6 P)'
_chemical_formula_sum            'C20 H26 Cu F18 N8 O P3'
_chemical_formula_weight         892.95
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-04-18 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.476(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.923(2)
_cell_length_b                   11.8528(11)
_cell_length_c                   15.482(3)
_cell_measurement_reflns_used    5575
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.2621
_cell_measurement_theta_min      2.2391
_cell_volume                     3338.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19163
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.060
_platon_squeeze_details
;
The unit cell contains 4 disordered molecules of acetonitrile which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.330
_refine_diff_density_min         -1.794
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         3111
_refine_ls_number_restraints     281
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0461P)²+57.8523P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                2420
_reflns_number_total             3111
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c8sc01834k2.cif
_cod_data_source_block           mo_annma45_0ma-auto_sq
_cod_depositor_comments
'Adding full bibliography for 1549936--1549939.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1549936
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu Uani 0.21419(5) 0.50000 0.22901(7) 1.000 0.0142(3) d STP . .
P2 P Uani 0.46514(11) 0.50000 0.79316(15) 1.000 0.0160(6) d STP . .
P1 P Uani 0.08353(11) 0.50000 0.32298(16) 1.000 0.0199(6) d STP . .
P3A P Uani 0.2176(6) 0.50000 -0.2028(11) 0.584(8) 0.0332(19) d SDT B 4
O1 O Uani 0.295(6) 0.50000 0.186(12) 0.496(12) 0.031(7) d SDT . 5
O1A O Uani 0.298(6) 0.50000 0.176(12) 0.506(12) 0.034(7) d SDT . 6
N1 N Uani 0.1169(2) 0.6000(4) 0.0161(3) 1.000 0.0225(14) d . . .
N2 N Uani 0.1454(2) 0.7183(4) 0.1409(3) 1.000 0.0181(12) d . . .
N3 N Uani 0.2442(2) 0.7185(4) 0.3326(3) 1.000 0.0180(12) d . . .
P3 P Uani 0.2126(8) 0.50000 -0.2218(15) 0.418(8) 0.029(3) d SDT B 3
N4 N Uani 0.3301(2) 0.6003(4) 0.4345(3) 1.000 0.0148(12) d . . .
F6 F Uani 0.3798(2) 0.50000 0.6903(4) 1.000 0.0361(16) d STP A .
F7 F Uani 0.4339(6) 0.50000 0.8600(8) 0.606(8) 0.061(4) d STU A 1
F7A F Uani 0.4588(6) 0.4074(13) 0.8584(10) 0.394(9) 0.071(3) d UP A 2
F8 F Uani 0.5494(3) 0.50000 0.8949(4) 1.000 0.0359(14) d STP A .
F9 F Uani 0.4922(5) 0.50000 0.7226(7) 0.606(8) 0.059(4) d STU A 1
F10 F Uani 0.4637(4) 0.3675(7) 0.7925(10) 0.606(9) 0.070(3) d UP A 1
F10A F Uani 0.4738(7) 0.4046(15) 0.7324(10) 0.394(9) 0.078(4) d UP A 2
C1 C Uani 0.1562(3) 0.6128(5) 0.1248(4) 1.000 0.0200(17) d . . .
C2 C Uani 0.0812(3) 0.7003(5) -0.0352(5) 1.000 0.0278(17) d . . .
C3 C Uani 0.0991(3) 0.7740(5) 0.0421(4) 1.000 0.0261(17) d . . .
C4 C Uani 0.1726(3) 0.7676(5) 0.2455(4) 1.000 0.0212(17) d . . .
C5 C Uani 0.2650(3) 0.6124(4) 0.3361(4) 1.000 0.0145(16) d . . .
C6 C Uani 0.2955(3) 0.7732(5) 0.4296(4) 1.000 0.0221(17) d . . .
C7 C Uani 0.3498(3) 0.6993(5) 0.4935(4) 1.000 0.0202(17) d . . .
C8 C Uani 0.3759(4) 0.50000 0.4675(6) 1.000 0.018(2) d STP . .
C9 C Uani 0.1198(5) 0.50000 -0.0350(6) 1.000 0.025(3) d STP . .
C10 C Uani 0.3327(18) 0.597(2) 0.1906(19) 0.495(12) 0.055(4) d DUP . 5
C10A C Uani 0.3232(17) 0.599(2) 0.1569(18) 0.505(12) 0.057(5) d DUP . 6
C11 C Uani 0.3035(10) 0.6718(16) 0.0950(14) 0.495(12) 0.064(4) d DUP . 5
C11A C Uani 0.3843(9) 0.6623(15) 0.2542(14) 0.505(12) 0.060(4) d DUP . 6
F2 F Uani 0.0622(3) 0.50000 0.2030(4) 1.000 0.0392(17) d STP . .
F3 F Uani 0.1434(2) 0.5946(4) 0.3597(3) 1.000 0.0515(16) d . . .
F4 F Uani 0.1045(2) 0.50000 0.4421(3) 1.000 0.0265(14) d STP . .
F5 F Uani 0.0233(2) 0.5949(4) 0.2858(3) 1.000 0.0511(16) d . . .
F11A F Uani 0.2311(5) 0.6289(7) -0.1826(8) 0.583(9) 0.060(3) d DUP B 4
F12A F Uani 0.3010(5) 0.50000 -0.1580(9) 0.584(8) 0.050(3) d SDT B 4
F13A F Uani 0.2399(8) 0.50000 -0.0872(10) 0.584(8) 0.086(4) d SDT B 4
F14A F Uani 0.1375(5) 0.50000 -0.2352(11) 0.584(8) 0.066(4) d SDT B 4
F15A F Uani 0.2012(8) 0.50000 -0.3152(9) 0.584(8) 0.076(4) d SDT B 4
F11 F Uani 0.1989(7) 0.6289(8) -0.2445(11) 0.417(9) 0.052(3) d DUP B 3
F12 F Uani 0.2898(9) 0.50000 -0.1150(13) 0.418(8) 0.091(5) d SDT B 3
F13 F Uani 0.1387(9) 0.50000 -0.3290(13) 0.418(8) 0.104(5) d SDT B 3
F14 F Uani 0.2418(8) 0.50000 -0.2960(11) 0.418(8) 0.031(3) d SDT B 3
F15 F Uani 0.1868(9) 0.50000 -0.1491(13) 0.418(8) 0.056(4) d SDT B 3
H4AB H Uiso 0.17770 0.85030 0.24310 1.000 0.0260 c RU . .
H2 H Uiso 0.04970 0.71380 -0.11140 1.000 0.0340 c RU . .
H8AB H Uiso 0.40070 0.50000 0.43300 1.000 0.0210 c RUP . .
H3 H Uiso 0.08330 0.85020 0.03170 1.000 0.0320 c RU . .
H9AB H Uiso 0.16590 0.50000 -0.02760 1.000 0.0290 c RUP . .
H4A H Uiso 0.13700 0.75320 0.26050 1.000 0.0260 c RU . .
H6 H Uiso 0.29290 0.84870 0.44750 1.000 0.0270 c RU . .
H7 H Uiso 0.39320 0.71240 0.56510 1.000 0.0230 c RU . .
H8A H Uiso 0.41410 0.50000 0.54740 1.000 0.0210 c RUP . .
H9A H Uiso 0.07790 0.50000 -0.11350 1.000 0.0290 c RUP . .
H10A H Uiso 0.38160 0.57070 0.21510 0.495(12) 0.0660 c RUP . 5
H10B H Uiso 0.34110 0.64490 0.24940 0.495(12) 0.0660 c RUP . 5
H10C H Uiso 0.28080 0.65090 0.11290 0.505(12) 0.0680 c RUP . 6
H10D H Uiso 0.33930 0.57880 0.11220 0.505(12) 0.0680 c RUP . 6
H11A H Uiso 0.30020 0.62960 0.03780 0.495(12) 0.0950 c RUP . 5
H11B H Uiso 0.33650 0.73640 0.11730 0.495(12) 0.0950 c RUP . 5
H11C H Uiso 0.25450 0.69880 0.06720 0.495(12) 0.0950 c RUP . 5
H11D H Uiso 0.42880 0.61580 0.29430 0.505(12) 0.0900 c RUP . 6
H11E H Uiso 0.37050 0.68030 0.30140 0.505(12) 0.0900 c RUP . 6
H11F H Uiso 0.39360 0.73230 0.23070 0.505(12) 0.0900 c RUP . 6
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'
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'
P P 0.1023 0.0942 ' 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
O1A Cu1 C1 90(2) . . yes
O1A Cu1 C5 96(2) . . yes
O1A Cu1 C1 90(2) . 4_565 yes
O1A Cu1 C5 96(2) . 4_565 yes
O1 Cu1 C1 91(3) . . yes
O1 Cu1 C5 95(3) . . yes
O1 Cu1 C1 91(3) . 4_565 yes
O1 Cu1 C5 95(3) . 4_565 yes
C1 Cu1 C5 89.3(2) . . yes
C1 Cu1 C1 90.4(2) . 4_565 yes
C1 Cu1 C5 174.1(3) . 4_565 yes
C1 Cu1 C5 174.1(3) 4_565 . yes
C5 Cu1 C5 90.3(2) . 4_565 yes
C1 Cu1 C5 89.3(2) 4_565 4_565 yes
F8 P2 F10A 94.3(6) . . yes
F8 P2 F10 90.8(5) . 4_565 yes
F7A P2 F8 83.9(6) 4_565 . yes
F8 P2 F10A 94.3(6) . 4_565 yes
F9 P2 F10 90.6(5) . . yes
F9 P2 F10 90.6(5) . 4_565 yes
F10 P2 F10 178.0(7) . 4_565 yes
F7A P2 F10A 88.7(8) . . yes
F7A P2 F7A 89.6(8) . 4_565 yes
F7A P2 F10A 177.6(8) . 4_565 yes
F7A P2 F10A 177.6(7) 4_565 . yes
F10A P2 F10A 93.0(9) . 4_565 yes
F7A P2 F10A 88.7(8) 4_565 4_565 yes
F8 P2 F9 86.1(5) . . yes
F8 P2 F10 90.8(5) . . yes
F6 P2 F7 83.4(5) . . yes
F6 P2 F8 179.9(4) . . yes
F6 P2 F9 94.0(4) . . yes
F6 P2 F10 89.2(5) . . yes
F6 P2 F7A 96.0(6) . . yes
F6 P2 F10A 85.8(6) . . yes
F6 P2 F10 89.2(5) . 4_565 yes
F6 P2 F7A 96.0(6) . 4_565 yes
F6 P2 F10A 85.8(6) . 4_565 yes
F7 P2 F8 96.5(5) . . yes
F7 P2 F9 177.4(6) . . yes
F7 P2 F10 89.3(5) . . yes
F7 P2 F10 89.3(5) . 4_565 yes
F7A P2 F8 83.9(6) . . yes
F2 P1 F3 90.2(3) . . yes
F2 P1 F4 179.8(4) . . yes
F2 P1 F5 89.7(3) . . yes
F2 P1 F3 90.2(3) . 4_565 yes
F2 P1 F5 89.7(3) . 4_565 yes
F3 P1 F4 90.0(2) . . yes
F3 P1 F5 90.1(3) . . yes
F3 P1 F3 90.0(3) . 4_565 yes
F3 P1 F5 179.9(3) . 4_565 yes
F4 P1 F5 90.2(2) . . yes
F3 P1 F4 90.0(2) 4_565 . yes
F4 P1 F5 90.2(2) . 4_565 yes
F3 P1 F5 179.9(2) 4_565 . yes
F5 P1 F5 89.9(3) . 4_565 yes
F3 P1 F5 90.1(3) 4_565 4_565 yes
F11A P3A F12A 82.7(8) . . yes
F11A P3A F13A 83.2(6) . . yes
F12A P3A F13A 91.9(11) . . yes
F12A P3A F14A 174.3(12) . . yes
F12A P3A F15A 84.0(12) . . yes
F11A P3A F12A 82.7(8) 4_565 . yes
F13A P3A F14A 82.4(12) . . yes
F13A P3A F15A 175.8(16) . . yes
F11A P3A F13A 83.2(6) 4_565 . yes
F14A P3A F15A 101.7(12) . . yes
F11A P3A F14A 96.6(8) 4_565 . yes
F11A P3A F15A 96.3(7) 4_565 . yes
F11A P3A F11A 159.6(12) . 4_565 yes
F11A P3A F14A 96.6(8) . . yes
F11A P3A F15A 96.3(7) . . yes
Cu1 O1 C10 124(6) . 4_565 yes
C10 O1 C10 109(13) . 4_565 yes
Cu1 O1 C10 124(6) . . yes
Cu1 O1A C10A 124(6) . 4_565 yes
C10A O1A C10A 112(13) . 4_565 yes
Cu1 O1A C10A 124(6) . . yes
C1 N1 C2 109.4(5) . . yes
C2 N1 C9 126.6(5) . . yes
C1 N1 C9 123.7(5) . . yes
C1 N2 C3 110.3(4) . . yes
C3 N2 C4 123.9(5) . . yes
C1 N2 C4 125.7(4) . . yes
F11 P3 F11 158.0(16) . 4_565 yes
F11 P3 F14 87.4(10) . . yes
F11 P3 F15 92.9(11) . . yes
F11 P3 F12 100.8(9) . . yes
F11 P3 F13 79.1(9) . . yes
F13 P3 F15 97.5(17) . . yes
F11 P3 F13 79.1(9) 4_565 . yes
C5 N3 C6 110.6(5) . . yes
C4 N3 C6 123.3(5) . . yes
C4 N3 C5 125.7(4) . . yes
F11 P3 F12 100.8(9) 4_565 . yes
F13 P3 F14 83.8(14) . . yes
F12 P3 F14 93.5(16) . . yes
F12 P3 F15 85.2(14) . . yes
F14 P3 F15 178.7(17) . . yes
F11 P3 F14 87.4(10) 4_565 . yes
F11 P3 F15 92.9(11) 4_565 . yes
F12 P3 F13 177(2) . . yes
C7 N4 C8 125.8(5) . . yes
C5 N4 C7 110.5(5) . . yes
C5 N4 C8 123.5(5) . . yes
Cu1 C1 N1 125.2(4) . . yes
Cu1 C1 N2 128.5(4) . . yes
N1 C1 N2 106.3(5) . . yes
N1 C2 C3 107.3(5) . . yes
N2 C3 C2 106.9(5) . . yes
N2 C4 N3 110.2(5) . . yes
Cu1 C5 N3 128.2(4) . . yes
Cu1 C5 N4 126.2(4) . . yes
N3 C5 N4 105.7(4) . . yes
N3 C6 C7 106.8(5) . . yes
N4 C7 C6 106.5(5) . . yes
N4 C8 N4 109.3(7) . 4_565 yes
N1 C9 N1 109.8(7) . 4_565 yes
O1 C10 C11 123(6) . . yes
O1A C10A C11A 117(6) . . yes
C3 C2 H2 126.00 . . no
N1 C2 H2 126.00 . . no
N2 C3 H3 127.00 . . no
C2 C3 H3 127.00 . . no
N2 C4 H4AB 110.00 . . no
N2 C4 H4A 110.00 . . no
H4AB C4 H4A 108.00 . . no
N3 C4 H4AB 110.00 . . no
N3 C4 H4A 110.00 . . no
C7 C6 H6 127.00 . . no
N3 C6 H6 127.00 . . no
C6 C7 H7 127.00 . . no
N4 C7 H7 127.00 . . no
N4 C8 H8AB 110.00 . . no
N4 C8 H8AB 110.00 4_565 . no
N4 C8 H8A 110.00 4_565 . no
N4 C8 H8A 110.00 . . no
H8AB C8 H8A 108.00 . . no
H9AB C9 H9A 108.00 . . no
N1 C9 H9AB 110.00 . . no
N1 C9 H9A 110.00 . . no
N1 C9 H9A 110.00 4_565 . no
N1 C9 H9AB 110.00 4_565 . no
O1 C10 H10B 107.00 . . no
H10A C10 H10B 107.00 . . no
C11 C10 H10B 107.00 . . no
O1 C10 H10A 106.00 . . no
C11 C10 H10A 107.00 . . no
H10C C10A H10D 107.00 . . no
C11A C10A H10D 108.00 . . no
O1A C10A H10D 109.00 . . no
C11A C10A H10C 108.00 . . no
O1A C10A H10C 108.00 . . no
C10 C11 H11C 109.00 . . no
H11A C11 H11C 109.00 . . no
H11B C11 H11C 109.00 . . no
C10 C11 H11A 110.00 . . no
C10 C11 H11B 109.00 . . no
H11A C11 H11B 110.00 . . no
C10A C11A H11D 109.00 . . no
C10A C11A H11E 109.00 . . no
C10A C11A H11F 109.00 . . no
H11D C11A H11E 110.00 . . no
H11D C11A H11F 110.00 . . no
H11E C11A H11F 110.00 . . no
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
Cu1 O1A 2.51(18) . yes
Cu1 O1 2.32(18) . yes
Cu1 C1 1.884(6) . yes
Cu1 C5 1.879(5) . yes
Cu1 C1 1.884(6) 4_565 yes
Cu1 C5 1.879(5) 4_565 yes
P2 F10A 1.559(17) . yes
P2 F10 1.571(8) 4_565 yes
P2 F7A 1.557(15) 4_565 yes
P2 F10A 1.559(17) 4_565 yes
P2 F8 1.584(7) . yes
P2 F9 1.550(12) . yes
P2 F10 1.571(8) . yes
P2 F7A 1.557(15) . yes
P2 F6 1.604(6) . yes
P2 F7 1.577(15) . yes
P1 F3 1.586(5) 4_565 yes
P1 F2 1.608(6) . yes
P1 F3 1.586(5) . yes
P1 F4 1.598(5) . yes
P1 F5 1.592(5) . yes
P1 F5 1.592(5) 4_565 yes
P3A F11A 1.552(9) 4_565 yes
P3A F12A 1.59(2) . yes
P3A F11A 1.552(9) . yes
P3A F15A 1.54(2) . yes
P3A F13A 1.53(2) . yes
P3A F14A 1.58(2) . yes
O1 C10 1.41(10) 4_565 yes
O1 C10 1.41(10) . yes
O1A C10A 1.42(10) 4_565 yes
O1A C10A 1.42(10) . yes
N1 C9 1.449(7) . yes
N1 C2 1.387(8) . yes
N1 C1 1.350(6) . yes
N2 C1 1.328(8) . yes
N2 C3 1.388(7) . yes
N2 C4 1.457(7) . yes
N3 C4 1.469(8) . yes
P3 F13 1.48(3) . yes
P3 F14 1.64(3) . yes
P3 F12 1.52(3) . yes
P3 F11 1.556(10) 4_565 yes
N3 C5 1.334(7) . yes
P3 F15 1.56(3) . yes
P3 F11 1.556(10) . yes
N3 C6 1.382(7) . yes
N4 C8 1.457(8) . yes
N4 C5 1.342(7) . yes
N4 C7 1.383(7) . yes
C2 C3 1.329(8) . no
C6 C7 1.341(9) . no
C10 C11 1.49(3) . no
C10A C11A 1.49(3) . no
C2 H2 0.9500 . no
C3 H3 0.9500 . no
C4 H4A 0.9900 . no
C4 H4AB 0.9900 . no
C6 H6 0.9500 . no
C7 H7 0.9500 . no
C8 H8AB 0.9900 . no
C8 H8A 0.9900 . no
C9 H9A 0.9900 . no
C9 H9AB 0.9900 . no
C10 H10A 0.9900 . no
C10 H10B 0.9900 . no
C10A H10C 0.9900 . no
C10A H10D 0.9900 . no
C11 H11C 0.9800 . no
C11 H11B 0.9800 . no
C11 H11A 0.9800 . no
C11A H11F 0.9800 . no
C11A H11D 0.9800 . no
C11A H11E 0.9800 . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4AB F12A 0.9900 2.4300 3.284(10) 144.00 6_555 yes
C4 H4AB F14 0.9900 2.3200 3.191(12) 146.00 6_555 yes
C2 H2 F10 0.9500 2.4200 3.091(13) 128.00 5_454 yes
C3 H3 F8 0.9500 2.5000 3.242(6) 135.00 5_454 yes
C3 H3 F7A 0.9500 2.5500 3.131(15) 120.00 5_454 yes
C3 H3 F7A 0.9500 2.5100 3.020(17) 114.00 6_556 yes
C9 H9AB F13A 0.9900 2.3700 3.31(2) 157.00 . yes
C9 H9AB F15 0.9900 2.2100 2.96(3) 132.00 . yes
C4 H4A F3 0.9900 2.3700 3.036(8) 124.00 . yes
C4 H4A F10 0.9900 2.3500 3.045(15) 126.00 6_556 yes
C6 H6 F3 0.9500 2.4900 3.082(7) 121.00 7_566 yes
C7 H7 F10A 0.9500 2.4900 3.238(14) 135.00 4_565 yes
C8 H8A F9 0.9900 2.1600 3.145(11) 177.00 . yes
C9 H9A F5 0.9900 2.5000 3.406(9) 153.00 2_555 yes
C9 H9A F5 0.9900 2.5000 3.406(9) 153.00 3_565 yes
C11A H11D F9 0.9800 2.4100 3.26(2) 144.00 2_656 yes
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_4
_geom_torsion_publ_flag
C1 Cu1 O1A C10A 43(10) . . no
C1 Cu1 O1A C10A -134(10) . 4_565 no
C5 Cu1 O1A C10A -46(10) . . no
C5 Cu1 O1A C10A 137(9) . 4_565 no
C1 Cu1 O1A C10A 134(10) 4_565 . no
C5 Cu1 O1A C10A -137(9) 4_565 . no
O1A Cu1 C1 N1 65(3) . . no
O1A Cu1 C1 N2 -115(3) . . no
C5 Cu1 C1 N1 160.8(7) . . no
C5 Cu1 C1 N2 -19.0(7) . . no
C1 Cu1 C1 N1 -25.1(7) 4_565 . no
C1 Cu1 C1 N2 155.1(7) 4_565 . no
O1A Cu1 C5 N3 109(3) . . no
O1A Cu1 C5 N4 -73(3) . . no
C1 Cu1 C5 N3 18.6(7) . . no
C1 Cu1 C5 N4 -163.2(7) . . no
C5 Cu1 C5 N3 -155.5(7) 4_565 . no
C5 Cu1 C5 N4 22.8(7) 4_565 . no
Cu1 O1A C10A C11A 78(10) . . no
C10A O1A C10A C11A -104(8) 4_565 . no
C9 N1 C1 Cu1 -6.4(11) . . no
C2 N1 C1 Cu1 -179.9(6) . . no
C2 N1 C1 N2 -0.1(8) . . no
C9 N1 C2 C3 -172.9(8) . . no
C1 N1 C9 N1 44.4(11) . 4_565 no
C2 N1 C9 N1 -143.2(7) . 4_565 no
C9 N1 C1 N2 173.4(7) . . no
C1 N1 C2 C3 0.4(9) . . no
C3 N2 C1 Cu1 179.6(6) . . no
C4 N2 C1 N1 175.0(6) . . no
C3 N2 C1 N1 -0.2(8) . . no
C4 N2 C1 Cu1 -5.2(11) . . no
C1 N2 C4 N3 33.7(9) . . no
C3 N2 C4 N3 -151.7(6) . . no
C1 N2 C3 C2 0.5(9) . . no
C4 N2 C3 C2 -174.9(7) . . no
C4 N3 C5 Cu1 5.5(10) . . no
C5 N3 C4 N2 -33.9(9) . . no
C6 N3 C4 N2 155.2(6) . . no
C6 N3 C5 N4 -1.1(8) . . no
C4 N3 C6 C7 173.2(6) . . no
C5 N3 C6 C7 1.1(8) . . no
C4 N3 C5 N4 -173.0(6) . . no
C6 N3 C5 Cu1 177.4(5) . . no
C8 N4 C5 Cu1 8.2(10) . . no
C7 N4 C5 Cu1 -177.9(5) . . no
C7 N4 C5 N3 0.7(8) . . no
C8 N4 C7 C6 173.7(7) . . no
C5 N4 C8 N4 -44.7(9) . 4_565 no
C7 N4 C8 N4 142.4(6) . 4_565 no
C5 N4 C7 C6 0.0(8) . . no
C8 N4 C5 N3 -173.2(6) . . no
N1 C2 C3 N2 -0.5(8) . . no
N3 C6 C7 N4 -0.7(8) . . no
