#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:40:43 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061030.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_7061030
loop_
_publ_author_name
'Korchagin, D. V.'
'Ivakhnenko, E. P.'
'Demidov, O. P.'
'Akimov, A. V.'
'Morgunov, R. B.'
'Starikov, A. G.'
'Palii, A. V.'
'Minkin, V. I.'
'Aldoshin, S. M.'
_publ_section_title
;
 Field supported slow magnetic relaxation in a quasi-one-dimensional
 copper(ii) complex with a pentaheterocyclic triphenodioxazine
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21912
_journal_page_last               21918
_journal_paper_doi               10.1039/D1NJ03217H
_journal_volume                  45
_journal_year                    2021
_chemical_compound_source        'Rostov-on-Don, Russia'
_chemical_formula_moiety         '2(C5 H Cu0.5 F6 O2), C26 H25 Cl N2 O2'
_chemical_formula_sum            'C36 H27 Cl Cu F12 N2 O6'
_chemical_formula_weight         910.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-30 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                91.745(2)
_cell_angle_beta                 97.906(2)
_cell_angle_gamma                105.700(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4631(2)
_cell_length_b                   13.7164(3)
_cell_length_c                   15.5325(3)
_cell_measurement_reflns_used    11750
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.8930
_cell_measurement_theta_min      4.2330
_cell_volume                     1917.60(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -14.00   1.00    4.00    --  -41.72 -57.00-120.00  100
  2  ω   -116.00 -17.00   1.00    4.00    --  -41.72 -38.00 120.00   99
  3  ω    -70.00  31.00   1.00    4.00    --  -41.72  57.00  30.00  101
  4  ω      7.00  34.00   1.00    4.00    --   41.72  83.00  60.20   27
  5  ω      8.00  42.00   1.00    4.00    --   41.72  81.00-130.07   34
  6  ω    -21.00  74.00   1.00    4.00    --   41.72 -77.00  90.00   95
  7  ω     36.00 109.00   1.00   16.00    --  112.00-111.00 120.00   73
  8  ω     36.00 145.00   1.00   16.00    --  112.00 -77.00  30.00  109
  9  ω     28.00 178.00   1.00   16.00    --  112.00  -9.00 -18.39  150
 10  ω     36.00 109.00   1.00   16.00    --  112.00-111.00  90.00   73
 11  ω     36.00 140.00   1.00   16.00    --  112.00 -30.00  60.00  104
 12  ω     30.00 106.00   1.00   16.00    --  112.00 -95.00 -30.00   76
 13  ω     30.00 106.00   1.00   16.00    --  112.00 -95.00  30.00   76
 14  ω     40.00 141.00   1.00   16.00    --  112.00 -61.00  30.00  101
 15  ω     39.00 138.00   1.00   16.00    --  112.00 -45.00 150.00   99
 16  ω     36.00 109.00   1.00   16.00    --  112.00-111.00-120.00   73
 17  ω     36.00 109.00   1.00   16.00    --  112.00-111.00 -60.00   73
 18  ω     36.00 109.00   1.00   16.00    --  112.00-111.00   0.00   73
 19  ω     36.00 140.00   1.00   16.00    --  112.00 -30.00-120.00  104
 20  ω     36.00 109.00   1.00   16.00    --  112.00-111.00-150.00   73
 21  ω     36.00 109.00   1.00   16.00    --  112.00-111.00  30.00   73
 22  ω     86.00 178.00   1.00   16.00    --  112.00  45.00 -90.00   92
 23  ω     30.00 106.00   1.00   16.00    --  112.00 -95.00 120.00   76
 24  ω    104.00 178.00   1.00   16.00    --  112.00 111.00   0.00   74
 25  ω     36.00 140.00   1.00   16.00    --  112.00 -30.00-180.00  104
 26  ω     86.00 178.00   1.00   16.00    --  112.00  45.00 -30.00   92
 27  ω     61.00 146.00   1.00   16.00    --  112.00 178.00 -60.00   85
 28  ω     36.00 109.00   1.00   16.00    --  112.00-111.00 -30.00   73
 29  ω     40.00 141.00   1.00   16.00    --  112.00 -61.00  90.00  101
 30  ω     36.00 145.00   1.00   16.00    --  112.00 -77.00 -90.00  109
 31  ω     36.00 109.00   1.00   16.00    --  112.00-111.00-180.00   73
 32  ω    104.00 178.00   1.00   16.00    --  112.00 111.00 -60.00   74
 33  ω     30.00 106.00   1.00   16.00    --  112.00 -95.00 150.00   76
 34  ω     83.00 178.00   1.00   16.00    --  112.00  61.00-180.00   95
 35  ω     40.00 141.00   1.00   16.00    --  112.00 -61.00 -30.00  101
 36  ω     40.00 141.00   1.00   16.00    --  112.00 -61.00 150.00  101
 37  ω     36.00 145.00   1.00   16.00    --  112.00 -77.00-150.00  109
 38  ω     84.00 137.00   1.00   16.00    --  112.00 -34.00 -67.69   53
 39  ω     73.00  98.00   1.00    4.00    --   41.60-125.00-120.00   25
 40  ω     63.00  89.00   1.00   16.00    --  112.00 -36.00 161.35   26
 41  ω    142.00 167.00   1.00   16.00    --  112.00   6.00  59.62   25
 42  ω    107.00 133.00   1.00   16.00    --  112.00 111.00-150.00   26
 43  ω    149.00 175.00   1.00   16.00    --  112.00 111.00-150.00   26
 44  ω     30.00  76.00   1.00   16.00    --  112.00   6.00  59.62   46
 45  ω    129.00 154.00   1.00   16.00    --  112.00  77.00 -60.00   25
 46  ω     79.00 105.00   1.00   16.00    --  112.00 178.00   0.00   26
 47  ω    121.00 146.00   1.00   16.00    --  112.00 178.00   0.00   25
 48  ω    104.00 146.00   1.00   16.00    --  112.00  45.00-150.00   42
 49  ω     67.00  92.00   1.00   16.00    --  112.00 -61.00 -60.00   25
 50  ω     97.00 123.00   1.00   16.00    --  112.00  45.00  90.00   26
 51  ω    120.00 146.00   1.00   16.00    --  112.00  45.00 120.00   26
 52  ω     79.00 105.00   1.00   16.00    --  112.00 -79.00  12.18   26
 53  ω    123.00 149.00   1.00   16.00    --  112.00  77.00  30.00   26
 54  ω     53.00  79.00   1.00   16.00    --  112.00 -95.00   0.00   26
 55  ω     99.00 146.00   1.00   16.00    --  112.00  45.00   0.00   47
 56  ω     89.00 115.00   1.00   16.00    --  112.00  61.00  90.00   26
 57  ω     47.00  73.00   1.00   16.00    --  112.00 -61.00 120.00   26
 58  ω     74.00 100.00   1.00   16.00    --  112.00 -66.00 -94.04   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0400800000
_diffrn_orient_matrix_UB_12      0.0881911000
_diffrn_orient_matrix_UB_13      -0.0473287000
_diffrn_orient_matrix_UB_21      0.0972188000
_diffrn_orient_matrix_UB_22      0.0757600000
_diffrn_orient_matrix_UB_23      0.0742282000
_diffrn_orient_matrix_UB_31      0.1349472000
_diffrn_orient_matrix_UB_32      0.0127714000
_diffrn_orient_matrix_UB_33      -0.0482494000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47151
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.524
_diffrn_reflns_theta_min         2.880
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.410
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       block
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         8016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0693P)²+0.4813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5990
_reflns_number_total             8016
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03217h2.cif
_cod_data_source_block           ka_185_2
_cod_depositor_comments          'Adding full bibliography for 7061030.cif.'
_cod_database_code               7061030
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C36 H27 Cl Cu F12 N2 O6'
_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.
;
_shelx_estimated_absorpt_t_max   0.865
_shelx_estimated_absorpt_t_min   0.564
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F22) = Uanis(F24) = Uanis(F23)
Uanis(F5) = Uanis(F6) = Uanis(F2)
3. Others
 Sof(F16)=Sof(F17)=Sof(F18)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(1)
 Sof(F5)=Sof(F6)=Sof(F2)=1-FVAR(2)
 Sof(F1)=Sof(F3)=Sof(F4)=FVAR(2)
 Sof(F9)=Sof(F12)=1-FVAR(3)
 Sof(F8)=Sof(F11)=FVAR(3)
 Sof(F10)=1-FVAR(4)
 Sof(F7)=FVAR(4)
 Sof(F24)=Sof(F22)=Sof(F23)=1-FVAR(5)
 Sof(F21)=Sof(F19)=Sof(F20)=FVAR(5)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=1-FVAR(6)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(6)
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C16(H16), C13(H13), C4(H4), C2(H2), C10(H10), C30(H30), C11(H11),
 C35(H35)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C28(H28A,H28B,
 H28C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C29(H29A,
 H29B,H29C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.596
_oxdiff_exptl_absorpt_empirical_full_min 0.769
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cu2 Cu 0.5000 0.5000 1.0000 0.06347(16) Uani 1 2 d S T P . .
Cu1 Cu 1.0000 0.5000 0.5000 0.06643(17) Uani 1 2 d S T P . .
Cl1 Cl 1.16756(9) 0.93621(5) 0.51427(5) 0.0834(2) Uani 1 1 d . . . . .
O2 O 0.68153(16) 0.29182(10) 0.74404(9) 0.0478(3) Uani 1 1 d . . . . .
O6 O 0.29444(16) 0.41661(12) 0.98333(10) 0.0534(3) Uani 1 1 d . . . . .
O5 O 0.45039(17) 0.59644(12) 0.92087(10) 0.0545(4) Uani 1 1 d . . . . .
O4 O 0.80061(17) 0.40973(12) 0.48303(11) 0.0547(3) Uani 1 1 d . . . . .
O3 O 0.94168(17) 0.59462(12) 0.42216(11) 0.0553(4) Uani 1 1 d . . . . .
O1 O 0.81827(19) 0.70661(11) 0.76037(10) 0.0553(4) Uani 1 1 d . . . . .
N2 N 0.57456(18) 0.39814(12) 0.86716(11) 0.0447(3) Uani 1 1 d . . . . .
N1 N 0.92223(18) 0.59979(12) 0.63448(11) 0.0448(3) Uani 1 1 d . . . . .
F7 F 0.0267(11) 0.3298(15) 1.0214(8) 0.104(3) Uani 0.82(7) 1 d . . . A 1
C6 C 0.6591(2) 0.44673(14) 0.81244(12) 0.0417(4) Uani 1 1 d . . . . .
C15 C 0.8411(2) 0.55133(14) 0.69108(12) 0.0407(4) Uani 1 1 d . . . . .
C17 C 0.7154(2) 0.39405(14) 0.74782(12) 0.0407(4) Uani 1 1 d . . . . .
F8 F -0.0756(11) 0.3973(14) 0.9183(13) 0.132(4) Uani 0.53(4) 1 d . . . A 1
C8 C 0.7854(2) 0.60373(14) 0.75616(12) 0.0426(4) Uani 1 1 d . . . . .
C14 C 0.9528(2) 0.70502(15) 0.63984(13) 0.0432(4) Uani 1 1 d . . . . .
F21 F 0.5208(3) 0.3373(3) 0.52651(18) 0.1061(12) Uani 0.862(7) 1 d . . . B 1
C7 C 0.6999(2) 0.55454(15) 0.81310(13) 0.0465(4) Uani 1 1 d . . . . .
H7 H 0.6672 0.5918 0.8533 0.056 Uiso 1 1 calc R . . . .
C9 C 0.9008(2) 0.75786(15) 0.70126(14) 0.0479(4) Uani 1 1 d . . . . .
C5 C 0.5344(2) 0.29244(15) 0.85813(13) 0.0441(4) Uani 1 1 d . . . . .
C16 C 0.8024(2) 0.44355(15) 0.69126(13) 0.0444(4) Uani 1 1 d . . . . .
H16 H 0.8373 0.4065 0.6521 0.053 Uiso 1 1 calc R . . . .
C18 C 0.5854(2) 0.23854(15) 0.79660(13) 0.0439(4) Uani 1 1 d . . . . .
C1 C 0.5407(2) 0.13307(16) 0.78430(14) 0.0493(4) Uani 1 1 d . . . . .
C36 C 0.3227(3) 0.59269(19) 0.88457(15) 0.0564(5) Uani 1 1 d . . . . .
F11 F 0.027(3) 0.2824(18) 0.8974(17) 0.141(6) Uani 0.53(4) 1 d . . . A 1
C3 C 0.3846(2) 0.13312(17) 0.89914(15) 0.0530(5) Uani 1 1 d . . . . .
C13 C 1.0383(2) 0.76280(16) 0.58255(14) 0.0516(5) Uani 1 1 d . . . . .
H13 H 1.0768 0.7310 0.5414 0.062 Uiso 1 1 calc R . . . .
C31 C 0.6895(2) 0.42844(19) 0.44097(15) 0.0544(5) Uani 1 1 d . . . . .
C32 C 0.8115(3) 0.58862(18) 0.38896(15) 0.0541(5) Uani 1 1 d . . . . .
C37 C 0.1874(2) 0.43902(19) 0.94003(15) 0.0542(5) Uani 1 1 d . . . . .
C4 C 0.4335(2) 0.23707(17) 0.90935(15) 0.0508(5) Uani 1 1 d . . . . .
H4 H 0.3993 0.2715 0.9509 0.061 Uiso 1 1 calc R . . . .
F19 F 0.5569(4) 0.2560(2) 0.4209(3) 0.1359(17) Uani 0.862(7) 1 d . . . B 1
C2 C 0.4394(3) 0.08299(17) 0.83665(16) 0.0554(5) Uani 1 1 d . . . . .
H2 H 0.4063 0.0125 0.8298 0.067 Uiso 1 1 calc R . . . .
C19 C 0.5957(3) 0.07529(17) 0.71538(16) 0.0592(5) Uani 1 1 d . . . . .
C12 C 1.0648(3) 0.86658(17) 0.58747(16) 0.0565(5) Uani 1 1 d . . . . .
C10 C 0.9282(3) 0.86167(18) 0.70585(17) 0.0636(6) Uani 1 1 d . . . . .
H10 H 0.8912 0.8941 0.7473 0.076 Uiso 1 1 calc R . . . .
F20 F 0.4284(4) 0.3624(5) 0.4005(3) 0.169(3) Uani 0.862(7) 1 d . . . B 1
C39 C 0.0362(3) 0.3634(3) 0.9444(2) 0.0740(7) Uani 1 1 d . . . . .
C30 C 0.6838(3) 0.5119(2) 0.39500(19) 0.0674(6) Uani 1 1 d . . . . .
H30 H 0.5927 0.5169 0.3674 0.081 Uiso 1 1 calc R . . . .
F1 F 0.3377(8) 0.7641(3) 0.8751(3) 0.157(2) Uani 0.765(8) 1 d . . . C 1
C11 C 1.0115(3) 0.91749(18) 0.64823(18) 0.0666(6) Uani 1 1 d . . . . .
H11 H 1.0312 0.9878 0.6503 0.080 Uiso 1 1 calc R . . . .
C34 C 0.5452(3) 0.3460(3) 0.4454(2) 0.0765(8) Uani 1 1 d . . . . .
C35 C 0.1915(3) 0.5212(2) 0.8908(2) 0.0713(7) Uani 1 1 d . . . . .
H35 H 0.1033 0.5286 0.8610 0.086 Uiso 1 1 calc R . . . .
C38 C 0.3164(4) 0.6806(3) 0.8282(3) 0.0883(10) Uani 1 1 d . . . . .
F3 F 0.4370(5) 0.7059(4) 0.7856(3) 0.141(2) Uani 0.765(8) 1 d . . . C 1
C23 C 0.2645(3) 0.0732(2) 0.9499(2) 0.0685(7) Uani 1 1 d . . . . .
F13 F 0.6664(10) 0.6963(8) 0.3347(7) 0.117(4) Uani 0.488(15) 1 d . . . D 1
C33 C 0.7956(3) 0.6786(3) 0.3361(2) 0.0778(8) Uani 1 1 d . . . . .
C21 C 0.7645(3) 0.0968(2) 0.7351(2) 0.0753(7) Uani 1 1 d . . . . .
H21A H 0.8100 0.1679 0.7314 0.113 Uiso 1 1 calc GR . . . .
H21B H 0.7975 0.0581 0.6934 0.113 Uiso 1 1 calc GR . . . .
H21C H 0.7919 0.0780 0.7927 0.113 Uiso 1 1 calc GR . . . .
F4 F 0.2035(6) 0.6652(5) 0.7700(5) 0.204(5) Uani 0.765(8) 1 d . . . C 1
C20 C 0.5283(4) -0.0392(2) 0.7150(2) 0.0863(9) Uani 1 1 d . . . . .
H20A H 0.5574 -0.0619 0.7708 0.129 Uiso 1 1 calc GR . . . .
H20B H 0.5632 -0.0730 0.6707 0.129 Uiso 1 1 calc GR . . . .
H20C H 0.4220 -0.0548 0.7032 0.129 Uiso 1 1 calc GR . . . .
C22 C 0.5497(4) 0.1079(2) 0.62454(18) 0.0790(8) Uani 1 1 d . . . . .
H22A H 0.4453 0.1022 0.6160 0.119 Uiso 1 1 calc GR . . . .
H22B H 0.5708 0.0649 0.5810 0.119 Uiso 1 1 calc GR . . . .
H22C H 0.6042 0.1771 0.6198 0.119 Uiso 1 1 calc GR . . . .
F14 F 0.8970(14) 0.7609(6) 0.3611(10) 0.150(7) Uani 0.488(15) 1 d . . . D 1
C28 C 0.288(2) 0.1106(15) 1.0369(11) 0.107(5) Uani 0.52(3) 1 d . . . E 1
H28A H 0.2952 0.1819 1.0395 0.161 Uiso 0.52(3) 1 calc GR . . E 1
H28B H 0.3779 0.1001 1.0663 0.161 Uiso 0.52(3) 1 calc GR . . E 1
H28C H 0.2058 0.0755 1.0648 0.161 Uiso 0.52(3) 1 calc GR . . E 1
C24 C 0.1132(14) 0.0842(10) 0.8973(11) 0.092(3) Uani 0.52(3) 1 d . . . E 1
H24A H 0.1018 0.0570 0.8383 0.138 Uiso 0.52(3) 1 calc GR . . E 1
H24B H 0.1156 0.1546 0.8976 0.138 Uiso 0.52(3) 1 calc GR . . E 1
H24C H 0.0312 0.0476 0.9243 0.138 Uiso 0.52(3) 1 calc GR . . E 1
C26 C 0.2421(17) -0.0412(7) 0.9411(16) 0.105(5) Uani 0.52(3) 1 d . . . E 1
H26A H 0.1671 -0.0742 0.9746 0.158 Uiso 0.52(3) 1 calc GR . . E 1
H26B H 0.3337 -0.0560 0.9622 0.158 Uiso 0.52(3) 1 calc GR . . E 1
H26C H 0.2114 -0.0653 0.8809 0.158 Uiso 0.52(3) 1 calc GR . . E 1
F15 F 0.800(2) 0.6597(10) 0.2544(5) 0.155(6) Uani 0.488(15) 1 d . . . D 1
F16 F 0.800(2) 0.7536(8) 0.3916(6) 0.160(5) Uani 0.512(15) 1 d . . . D 2
F17 F 0.6825(13) 0.6633(10) 0.2844(11) 0.190(8) Uani 0.512(15) 1 d . . . D 2
F18 F 0.9072(10) 0.7118(12) 0.2984(10) 0.166(5) Uani 0.512(15) 1 d . . . D 2
F5 F 0.2803(17) 0.6524(10) 0.7501(8) 0.102(3) Uani 0.235(8) 1 d . . . C 2
F6 F 0.4085(15) 0.7500(11) 0.8409(8) 0.102(3) Uani 0.235(8) 1 d . . . C 2
F2 F 0.1877(16) 0.7085(9) 0.8386(7) 0.102(3) Uani 0.235(8) 1 d . . . C 2
F9 F -0.0713(11) 0.4106(9) 0.9402(11) 0.103(3) Uani 0.47(4) 1 d . . . A 2
F12 F -0.0092(19) 0.2968(16) 0.8751(13) 0.111(4) Uani 0.47(4) 1 d . . . A 2
F10 F 0.045(4) 0.297(7) 1.001(5) 0.120(11) Uani 0.18(7) 1 d . . . A 2
F24 F 0.439(2) 0.3823(18) 0.4500(16) 0.105(5) Uani 0.138(7) 1 d . . . B 2
F22 F 0.5507(14) 0.2791(17) 0.4836(17) 0.105(5) Uani 0.138(7) 1 d . . . B 2
F23 F 0.4882(17) 0.3038(17) 0.3667(15) 0.105(5) Uani 0.138(7) 1 d . . . B 2
C25 C 0.1293(18) 0.035(2) 0.8926(11) 0.135(9) Uani 0.48(3) 1 d . . . E 2
H25A H 0.0547 -0.0031 0.9242 0.202 Uiso 0.48(3) 1 calc GR . . E 2
H25B H 0.1434 -0.0089 0.8470 0.202 Uiso 0.48(3) 1 calc GR . . E 2
H25C H 0.0981 0.0901 0.8676 0.202 Uiso 0.48(3) 1 calc GR . . E 2
C29 C 0.2453(17) 0.1402(11) 1.0302(11) 0.079(3) Uani 0.48(3) 1 d . . . E 2
H29A H 0.2006 0.1917 1.0094 0.118 Uiso 0.48(3) 1 calc GR . . E 2
H29B H 0.3408 0.1716 1.0639 0.118 Uiso 0.48(3) 1 calc GR . . E 2
H29C H 0.1829 0.0978 1.0661 0.118 Uiso 0.48(3) 1 calc GR . . E 2
C27 C 0.320(3) -0.0126(14) 0.9970(15) 0.119(6) Uani 0.48(3) 1 d . . . E 2
H27A H 0.2540 -0.0423 1.0366 0.178 Uiso 0.48(3) 1 calc GR . . E 2
H27B H 0.4183 0.0162 1.0287 0.178 Uiso 0.48(3) 1 calc GR . . E 2
H27C H 0.3230 -0.0639 0.9543 0.178 Uiso 0.48(3) 1 calc GR . . E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 -8 0.0836
2 -1 -10 0.0962
-4 7 -4 0.0425
5 -7 -2 0.0484
3 -8 2 0.0369
-3 8 -2 0.0277
5 -6 -4 0.0484
4 -7 -3 0.0404
1 -9 1 0.0589
-5 1 6 0.1064
6 0 -5 0.1111
6 0 2 0.1090
2 -5 8 0.0656
3 -7 5 0.0495
4 -8 1 0.0307
-3 8 -2 0.0277
2 -9 0 0.0470
-3 9 1 0.0307
4 -7 -5 0.0511
-3 8 4 0.0408
-2 -5 -6 0.0893
-3 4 8 0.0618
0 -3 -9 0.0749
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
O6 Cu2 O6 180.00(9) 2_667 . ?
O5 Cu2 O6 88.35(7) . 2_667 ?
O5 Cu2 O6 88.35(7) 2_667 . ?
O5 Cu2 O6 91.65(7) 2_667 2_667 ?
O5 Cu2 O6 91.65(7) . . ?
O5 Cu2 O5 180.00(9) . 2_667 ?
O4 Cu1 O4 180.0 2_766 . ?
O4 Cu1 O3 87.89(7) 2_766 . ?
O4 Cu1 O3 87.89(7) . 2_766 ?
O4 Cu1 O3 92.11(7) . . ?
O4 Cu1 O3 92.11(7) 2_766 2_766 ?
O3 Cu1 O3 180.00(8) . 2_766 ?
C17 O2 C18 119.65(15) . . ?
C37 O6 Cu2 125.14(15) . . ?
C36 O5 Cu2 125.31(15) . . ?
C31 O4 Cu1 124.97(15) . . ?
C32 O3 Cu1 125.11(15) . . ?
C8 O1 C9 118.42(15) . . ?
C6 N2 C5 116.94(16) . . ?
C15 N1 C14 116.45(16) . . ?
N2 C6 C17 122.48(17) . . ?
N2 C6 C7 121.42(17) . . ?
C7 C6 C17 116.11(16) . . ?
N1 C15 C8 122.72(17) . . ?
N1 C15 C16 121.26(17) . . ?
C16 C15 C8 116.02(16) . . ?
O2 C17 C6 119.13(16) . . ?
O2 C17 C16 118.05(16) . . ?
C16 C17 C6 122.82(17) . . ?
O1 C8 C15 119.49(16) . . ?
C7 C8 O1 117.47(17) . . ?
C7 C8 C15 123.04(18) . . ?
N1 C14 C9 122.41(17) . . ?
N1 C14 C13 120.46(18) . . ?
C9 C14 C13 117.14(19) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.02(17) . . ?
C8 C7 H7 119.5 . . ?
O1 C9 C14 120.49(18) . . ?
O1 C9 C10 116.81(19) . . ?
C10 C9 C14 122.70(19) . . ?
N2 C5 C18 122.48(17) . . ?
N2 C5 C4 119.17(18) . . ?
C18 C5 C4 118.28(19) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.97(17) . . ?
C17 C16 H16 119.5 . . ?
O2 C18 C5 119.07(17) . . ?
O2 C18 C1 117.95(18) . . ?
C1 C18 C5 122.95(17) . . ?
C18 C1 C2 115.8(2) . . ?
C18 C1 C19 122.25(18) . . ?
C2 C1 C19 122.0(2) . . ?
O5 C36 C35 128.2(2) . . ?
O5 C36 C38 113.8(2) . . ?
C35 C36 C38 118.0(2) . . ?
C4 C3 C2 118.23(18) . . ?
C4 C3 C23 121.0(2) . . ?
C2 C3 C23 120.6(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
O4 C31 C30 128.2(2) . . ?
O4 C31 C34 112.7(2) . . ?
C30 C31 C34 119.1(2) . . ?
O3 C32 C30 127.8(2) . . ?
O3 C32 C33 114.1(2) . . ?
C30 C32 C33 118.0(2) . . ?
O6 C37 C39 113.8(2) . . ?
O6 C37 C35 127.7(2) . . ?
C35 C37 C39 118.5(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 C5 121.1(2) . . ?
C3 C4 H4 119.4 . . ?
C1 C2 C3 123.7(2) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
C21 C19 C1 109.9(2) . . ?
C21 C19 C22 110.4(2) . . ?
C20 C19 C1 111.4(2) . . ?
C20 C19 C21 107.8(2) . . ?
C20 C19 C22 107.8(2) . . ?
C22 C19 C1 109.5(2) . . ?
C13 C12 Cl1 118.90(18) . . ?
C13 C12 C11 122.3(2) . . ?
C11 C12 Cl1 118.81(18) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
F7 C39 C37 112.3(4) . . ?
F8 C39 F7 110.2(12) . . ?
F8 C39 C37 113.9(6) . . ?
F11 C39 F7 102.3(16) . . ?
F11 C39 F8 109.3(10) . . ?
F11 C39 C37 108.1(9) . . ?
F9 C39 C37 111.0(6) . . ?
F12 C39 C37 112.2(9) . . ?
F12 C39 F9 102.8(9) . . ?
F10 C39 C37 112.4(13) . . ?
F10 C39 F9 121(4) . . ?
F10 C39 F12 96(5) . . ?
C31 C30 C32 121.3(2) . . ?
C31 C30 H30 119.3 . . ?
C32 C30 H30 119.3 . . ?
C12 C11 C10 118.7(2) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
F21 C34 C31 110.5(3) . . ?
F21 C34 F19 103.9(4) . . ?
F19 C34 C31 110.7(3) . . ?
F20 C34 F21 107.5(4) . . ?
F20 C34 C31 113.9(3) . . ?
F20 C34 F19 109.8(4) . . ?
F24 C34 C31 112.0(10) . . ?
F24 C34 F23 92.1(13) . . ?
F22 C34 C31 118.6(7) . . ?
F22 C34 F24 117.8(14) . . ?
F22 C34 F23 102.6(16) . . ?
F23 C34 C31 109.2(8) . . ?
C36 C35 C37 121.7(2) . . ?
C36 C35 H35 119.1 . . ?
C37 C35 H35 119.1 . . ?
F1 C38 C36 111.4(4) . . ?
F1 C38 F3 100.0(5) . . ?
F3 C38 C36 110.5(3) . . ?
F4 C38 C36 115.7(4) . . ?
F4 C38 F1 111.8(5) . . ?
F4 C38 F3 106.1(5) . . ?
F5 C38 C36 112.1(6) . . ?
F5 C38 F2 96.6(8) . . ?
F6 C38 C36 117.9(5) . . ?
F6 C38 F5 113.3(10) . . ?
F6 C38 F2 106.5(9) . . ?
F2 C38 C36 107.9(5) . . ?
C3 C23 C24 103.9(5) . . ?
C3 C23 C29 111.7(6) . . ?
C3 C23 C27 109.3(6) . . ?
C28 C23 C3 112.1(7) . . ?
C28 C23 C24 112.6(10) . . ?
C28 C23 C26 112.1(7) . . ?
C26 C23 C3 113.3(4) . . ?
C26 C23 C24 102.1(7) . . ?
C25 C23 C3 109.6(7) . . ?
C25 C23 C29 111.7(11) . . ?
C25 C23 C27 112.8(9) . . ?
C27 C23 C29 101.6(7) . . ?
F13 C33 C32 113.1(4) . . ?
F14 C33 C32 113.7(4) . . ?
F14 C33 F13 108.6(8) . . ?
F14 C33 F15 106.7(7) . . ?
F15 C33 C32 110.9(4) . . ?
F15 C33 F13 103.1(6) . . ?
F16 C33 C32 107.4(4) . . ?
F17 C33 C32 115.5(5) . . ?
F17 C33 F16 107.9(8) . . ?
F17 C33 F18 110.1(7) . . ?
F18 C33 C32 110.9(5) . . ?
F18 C33 F16 104.4(8) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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
Cu2 O6 1.9490(15) 2_667 ?
Cu2 O6 1.9490(15) . ?
Cu2 O5 1.9383(15) . ?
Cu2 O5 1.9384(15) 2_667 ?
Cu1 O4 1.9343(15) . ?
Cu1 O4 1.9343(15) 2_766 ?
Cu1 O3 1.9366(15) 2_766 ?
Cu1 O3 1.9366(15) . ?
Cl1 C12 1.737(2) . ?
O2 C17 1.349(2) . ?
O2 C18 1.381(2) . ?
O6 C37 1.252(3) . ?
O5 C36 1.248(3) . ?
O4 C31 1.251(3) . ?
O3 C32 1.248(3) . ?
O1 C8 1.358(2) . ?
O1 C9 1.373(2) . ?
N2 C6 1.319(2) . ?
N2 C5 1.393(3) . ?
N1 C15 1.323(2) . ?
N1 C14 1.391(3) . ?
F7 C39 1.301(9) . ?
C6 C17 1.458(3) . ?
C6 C7 1.423(3) . ?
C15 C8 1.457(3) . ?
C15 C16 1.424(3) . ?
C17 C16 1.358(3) . ?
F8 C39 1.288(11) . ?
C8 C7 1.353(3) . ?
C14 C9 1.399(3) . ?
C14 C13 1.403(3) . ?
F21 C34 1.314(4) . ?
C7 H7 0.9300 . ?
C9 C10 1.374(3) . ?
C5 C18 1.403(3) . ?
C5 C4 1.405(3) . ?
C16 H16 0.9300 . ?
C18 C1 1.392(3) . ?
C1 C2 1.394(3) . ?
C1 C19 1.539(3) . ?
C36 C35 1.375(4) . ?
C36 C38 1.521(4) . ?
F11 C39 1.29(2) . ?
C3 C4 1.372(3) . ?
C3 C2 1.405(3) . ?
C3 C23 1.539(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.375(3) . ?
C31 C30 1.376(4) . ?
C31 C34 1.531(3) . ?
C32 C30 1.388(4) . ?
C32 C33 1.533(3) . ?
C37 C39 1.535(4) . ?
C37 C35 1.376(4) . ?
C4 H4 0.9300 . ?
F19 C34 1.318(6) . ?
C2 H2 0.9300 . ?
C19 C21 1.528(4) . ?
C19 C20 1.526(3) . ?
C19 C22 1.535(4) . ?
C12 C11 1.384(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(3) . ?
F20 C34 1.300(5) . ?
C39 F9 1.342(8) . ?
C39 F12 1.333(17) . ?
C39 F10 1.29(4) . ?
C30 H30 0.9300 . ?
F1 C38 1.291(6) . ?
C11 H11 0.9300 . ?
C34 F24 1.25(2) . ?
C34 F22 1.12(2) . ?
C34 F23 1.31(2) . ?
C35 H35 0.9300 . ?
C38 F3 1.366(6) . ?
C38 F4 1.267(6) . ?
C38 F5 1.234(13) . ?
C38 F6 1.094(14) . ?
C38 F2 1.399(12) . ?
C23 C28 1.398(17) . ?
C23 C24 1.594(14) . ?
C23 C26 1.525(10) . ?
C23 C25 1.414(16) . ?
C23 C29 1.586(15) . ?
C23 C27 1.576(13) . ?
F13 C33 1.306(7) . ?
C33 F14 1.277(8) . ?
C33 F15 1.297(7) . ?
C33 F16 1.310(9) . ?
C33 F17 1.211(7) . ?
C33 F18 1.261(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.8843 -0.1384 -7.9140 0.4780 -0.8783 -0.0092
2.4104 -0.7440 -9.7202 0.2978 -0.5435 0.7848
-3.5943 7.1151 -4.2745 0.9738 -0.1277 -0.1879
5.0779 -6.7656 -1.5498 -0.7268 -0.1339 0.6736
3.1190 -8.3685 2.0523 -0.9602 -0.1784 0.2150
-3.4479 8.2786 -1.5753 0.9428 0.1750 -0.2836
4.7926 -6.4883 -3.8852 -0.5804 -0.3140 0.7513
4.4397 -7.1823 -3.2745 -0.6564 -0.3556 0.6654
1.2543 -8.8688 0.9700 -0.8783 -0.4780 0.0092
-5.3087 0.7711 6.0812 -0.0070 -0.0063 -1.0000
5.5419 0.3875 -4.5613 0.0279 0.2296 0.9729
5.6261 -0.4610 2.0305 -0.3623 0.6628 0.6554
1.9818 -4.8462 8.0461 -0.8876 0.4228 -0.1827
2.9955 -7.1255 5.0889 -0.9893 0.1291 0.0677
3.8118 -8.1227 0.9878 -0.9159 -0.1715 0.3630
-3.3622 8.3091 -1.6904 0.9475 0.1772 -0.2660
2.4127 -8.8153 -0.4302 -0.8538 -0.4652 0.2338
-3.0498 8.5667 1.2609 0.8181 0.4461 -0.3630
3.9112 -6.6386 -5.3402 -0.4895 -0.5191 0.7007
-2.6692 7.9208 4.1176 0.6106 0.6462 -0.4577
-1.6339 -5.3189 -5.7892 -0.1296 -0.9915 -0.0091
-2.5875 4.3869 8.4456 0.0909 0.7077 -0.7006
-0.0208 -2.9714 -9.0889 0.1690 -0.9018 0.3978
