#------------------------------------------------------------------------------
#$Date: 2019-10-25 03:21:29 +0300 (Fri, 25 Oct 2019) $
#$Revision: 219502 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/24/1552465.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_1552465
loop_
_publ_author_name
'Schoemaker, Robin'
'Schwedtmann, Kai'
'Franconetti, Antonio'
'Frontera, Antonio'
'Hennersdorf, Felix'
'Weigand, Jan J.'
_publ_section_title
;
 Controlled scrambling reactions to polyphosphanes via bond metathesis
 reactions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC04501E
_journal_year                    2019
_chemical_formula_moiety
'C58 H96 Cu2 N2 P6, 2(C F3 O3 S), 4(C H2 Cl2)'
_chemical_formula_sum            'C64 H104 Cl8 Cu2 F6 N2 O6 P6 S2'
_chemical_formula_weight         1772.11
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-12-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2019-08-30 deposited with the CCDC.    2019-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                113.879(2)
_cell_angle_beta                 109.229(2)
_cell_angle_gamma                93.1122(18)
_cell_formula_units_Z            1
_cell_length_a                   12.3686(3)
_cell_length_b                   13.7415(3)
_cell_length_c                   13.9572(3)
_cell_measurement_reflns_used    12945
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.1470
_cell_measurement_theta_min      3.6130
_cell_volume                     1999.20(9)
_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_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00   4.00   0.50    0.75    --   42.75 -38.00 -30.00   54
  2  ω     40.00  65.00   0.50    0.75    --   42.75 -38.00 -30.00   50
  3  ω      1.00  35.00   0.50    0.75    --   42.75 -99.00-150.00   68
  4  ω     38.00  98.00   0.50    0.75    --   42.75-125.00-180.00  120
  5  ω     44.00  73.00   0.50    3.00    --  111.00 -94.00 -90.00   58
  6  ω     84.00 109.00   0.50    3.00    --  111.00 -94.00 -90.00   50
  7  ω     80.00 118.00   0.50    3.00    --  111.00-125.00-120.00   76
  8  ω    104.00 132.00   0.50    3.00    --  111.00 -77.00-180.00   56
  9  ω     78.00 155.00   0.50    3.00    --  111.00 -15.00-150.00  154
 10  ω    127.00 156.00   0.50    3.00    --  111.00 -15.00 -30.00   58
 11  ω    116.00 141.00   0.50    3.00    --  111.00 -77.00  60.00   50
 12  ω     96.00 121.00   0.50    3.00    --  111.00-125.00 120.00   50
 13  ω     75.00 121.00   0.50    3.00    --  111.00-125.00  30.00   92
 14  ω     65.00  96.00   0.50    3.00    --  111.00 -77.00  60.00   62
 15  ω     62.00  88.00   0.50    3.00    --  111.00 -94.00  60.00   52
 16  ω     52.00  79.00   0.50    3.00    --  111.00 -94.00 -30.00   54
 17  ω     40.00 131.00   0.50    3.00    --  111.00 -45.00   0.00  182
 18  ω     73.00 114.00   0.50    3.00    --  111.00-125.00-150.00   82
 19  ω     50.00 104.00   0.50    3.00    --  111.00-125.00-180.00  108
 20  ω     52.00 104.00   0.50    3.00    --  111.00 -94.00-120.00  104
 21  ω     41.00 130.00   0.50    3.00    --  111.00 -45.00-120.00  178
 22  ω     41.00 105.00   0.50    3.00    --  111.00 -94.00  30.00  128
 23  ω     47.00  74.00   0.50    3.00    --  111.00-125.00 120.00   54
 24  ω     41.00 133.00   0.50    3.00    --  111.00 -45.00 120.00  184
 25  ω     31.00  75.00   0.50    3.00    --  111.00 -15.00 -30.00   88
 26  ω     31.00  70.00   0.50    3.00    --  111.00 -15.00-150.00   78
 27  ω    133.00 165.00   0.50    3.00    --  111.00  77.00-120.00   64
 28  ω     33.00 155.00   0.50    3.00    --  111.00 -15.00  90.00  244
 29  ω     21.00 113.00   0.50    0.75    --   42.75  38.00 150.00  184
 30  ω    -62.00  32.00   0.50    0.75    --  -38.50  57.00  30.00  188
 31  ω   -108.00 -14.00   0.50    0.75    --  -38.50 -57.00-120.00  188
;
_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      -0.0792652000
_diffrn_orient_matrix_UB_12      -0.0185931000
_diffrn_orient_matrix_UB_13      0.0588230000
_diffrn_orient_matrix_UB_21      -0.0131187000
_diffrn_orient_matrix_UB_22      -0.1241046000
_diffrn_orient_matrix_UB_23      -0.0638986000
_diffrn_orient_matrix_UB_31      0.1086671000
_diffrn_orient_matrix_UB_32      0.0053986000
_diffrn_orient_matrix_UB_33      0.0977740000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19879
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.510
_diffrn_reflns_theta_min         3.604
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.255
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.383
_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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0323
_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)+(0.0385P)²+1.1409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7795
_reflns_number_total             8310
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc04501e2.cif
_cod_data_source_block           9aCuOTf
_cod_database_code               1552465
_chemical_oxdiff_formula         'C64 H96 Cl8 Cu2 F6 N2 O6 P6 S2 '
_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.
;
_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, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19C)=Sof(H19D)=Sof(H20C)=Sof(H20D)=
 Sof(C21B)=Sof(H21C)=Sof(H21D)=Sof(C22B)=Sof(H22C)=Sof(H22D)=Sof(H23C)=
 Sof(H23D)=1-FVAR(1)
 Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H20A)=Sof(H20B)=
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H23A)=
 Sof(H23B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C18A(H18A), C18B(H18B), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C19A(H19A,H19B),
 C19B(H19C,H19D), C20(H20C,H20D), C20(H20A,H20B), C21A(H21A,H21B), C21B(H21C,
 H21D), C22A(H22A,H22B), C22B(H22C,H22D), C23(H23A,H23B), C23(H23C,H23D),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
  C31(H31A,H31B), C32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16)
;
_shelx_shelxl_version_number     2014/7
_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 1.231
_oxdiff_exptl_absorpt_empirical_full_min 0.799
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.58374(2) 0.02003(2) 0.45801(2) 0.01864(7) Uani 1 1 d . . . .
P1 P 0.49810(4) 0.15156(3) 0.42431(3) 0.01818(9) Uani 1 1 d . . . .
P2 P 0.53086(4) 0.26603(3) 0.60211(3) 0.01841(9) Uani 1 1 d . . . .
P3 P 0.42927(4) 0.15669(3) 0.64009(3) 0.01775(9) Uani 1 1 d . . . .
N1 N 0.69946(13) 0.13665(12) 0.61282(12) 0.0196(3) Uani 1 1 d . . . .
C1 C 0.33975(15) 0.13380(14) 0.34536(14) 0.0213(3) Uani 1 1 d . . . .
H1 H 0.2981 0.1054 0.3806 0.026 Uiso 1 1 calc R . . .
C2 C 0.30313(17) 0.04578(16) 0.22225(15) 0.0275(4) Uani 1 1 d . . . .
H2A H 0.3434 0.0702 0.1843 0.033 Uiso 1 1 calc R . . .
H2B H 0.3260 -0.0206 0.2222 0.033 Uiso 1 1 calc R . . .
C3 C 0.17029(17) 0.02229(16) 0.15761(16) 0.0297(4) Uani 1 1 d . . . .
H3A H 0.1501 -0.0296 0.0790 0.036 Uiso 1 1 calc R . . .
H3B H 0.1304 -0.0103 0.1903 0.036 Uiso 1 1 calc R . . .
C4 C 0.12828(17) 0.12568(17) 0.16217(17) 0.0315(4) Uani 1 1 d . . . .
H4A H 0.0435 0.1086 0.1250 0.038 Uiso 1 1 calc R . . .
H4B H 0.1607 0.1536 0.1215 0.038 Uiso 1 1 calc R . . .
C5 C 0.16533(18) 0.21281(18) 0.28439(17) 0.0341(4) Uani 1 1 d . . . .
H5A H 0.1261 0.1880 0.3228 0.041 Uiso 1 1 calc R . . .
H5B H 0.1415 0.2790 0.2846 0.041 Uiso 1 1 calc R . . .
C6 C 0.29836(17) 0.23744(15) 0.34842(15) 0.0271(4) Uani 1 1 d . . . .
H6A H 0.3376 0.2685 0.3142 0.032 Uiso 1 1 calc R . . .
H6B H 0.3192 0.2906 0.4266 0.032 Uiso 1 1 calc R . . .
C7 C 0.57932(15) 0.23333(14) 0.38023(14) 0.0218(3) Uani 1 1 d . . . .
H7 H 0.5326 0.2127 0.3003 0.026 Uiso 1 1 calc R . . .
C8 C 0.59848(18) 0.35766(15) 0.44457(17) 0.0285(4) Uani 1 1 d . . . .
H8A H 0.5235 0.3777 0.4392 0.034 Uiso 1 1 calc R . . .
H8B H 0.6463 0.3819 0.5242 0.034 Uiso 1 1 calc R . . .
C9 C 0.6593(2) 0.41406(16) 0.39511(19) 0.0350(4) Uani 1 1 d . . . .
H9A H 0.6082 0.3947 0.3175 0.042 Uiso 1 1 calc R . . .
H9B H 0.6735 0.4925 0.4388 0.042 Uiso 1 1 calc R . . .
C10 C 0.7754(2) 0.38099(17) 0.39709(18) 0.0347(4) Uani 1 1 d . . . .
H10A H 0.8089 0.4137 0.3604 0.042 Uiso 1 1 calc R . . .
H10B H 0.8299 0.4082 0.4752 0.042 Uiso 1 1 calc R . . .
C11 C 0.75855(19) 0.25770(17) 0.33660(18) 0.0329(4) Uani 1 1 d . . . .
H11A H 0.8344 0.2390 0.3439 0.039 Uiso 1 1 calc R . . .
H11B H 0.7119 0.2316 0.2565 0.039 Uiso 1 1 calc R . . .
C12 C 0.69782(17) 0.20128(16) 0.38545(17) 0.0274(4) Uani 1 1 d . . . .
H12A H 0.7478 0.2218 0.4637 0.033 Uiso 1 1 calc R . . .
H12B H 0.6850 0.1229 0.3427 0.033 Uiso 1 1 calc R . . .
C13 C 0.80630(15) 0.12185(15) 0.66190(15) 0.0233(3) Uani 1 1 d . . . .
H13 H 0.8229 0.0538 0.6287 0.028 Uiso 1 1 calc R . . .
C14 C 0.89306(16) 0.20249(16) 0.75930(16) 0.0263(4) Uani 1 1 d . . . .
H14 H 0.9655 0.1883 0.7912 0.032 Uiso 1 1 calc R . . .
C15 C 0.86987(16) 0.30454(15) 0.80826(15) 0.0265(4) Uani 1 1 d . . . .
H15 H 0.9265 0.3605 0.8734 0.032 Uiso 1 1 calc R . . .
C16 C 0.75996(16) 0.32178(14) 0.75792(15) 0.0236(3) Uani 1 1 d . . . .
H16 H 0.7426 0.3899 0.7888 0.028 Uiso 1 1 calc R . . .
C17 C 0.67625(14) 0.23661(13) 0.66126(14) 0.0189(3) Uani 1 1 d . . . .
C18A C 0.2866(4) 0.1985(4) 0.6078(5) 0.0198(9) Uani 0.562(8) 1 d . P A 1
H18A H 0.2552 0.1731 0.5254 0.024 Uiso 0.562(8) 1 calc R P A 1
C18B C 0.2915(5) 0.2072(5) 0.6507(6) 0.0196(12) Uani 0.438(8) 1 d . P A 2
H18B H 0.2917 0.2134 0.7232 0.024 Uiso 0.438(8) 1 calc R P A 2
C19A C 0.1996(3) 0.1319(3) 0.6277(4) 0.0237(9) Uani 0.562(8) 1 d . P A 1
H19A H 0.2231 0.1536 0.7083 0.028 Uiso 0.562(8) 1 calc R P A 1
H19B H 0.1981 0.0548 0.5896 0.028 Uiso 0.562(8) 1 calc R P A 1
C19B C 0.1798(4) 0.1245(3) 0.5610(5) 0.0248(13) Uani 0.438(8) 1 d . P A 2
H19C H 0.1736 0.1168 0.4870 0.030 Uiso 0.438(8) 1 calc R P A 2
H19D H 0.1849 0.0543 0.5609 0.030 Uiso 0.438(8) 1 calc R P A 2
C20 C 0.07414(17) 0.15448(18) 0.57863(17) 0.0319(4) Uani 1 1 d . . . .
H20C H 0.0760 0.1567 0.6495 0.038 Uiso 0.438(8) 1 calc R P A 2
H20D H 0.0052 0.1010 0.5173 0.038 Uiso 0.438(8) 1 calc R P A 2
H20A H 0.0491 0.1256 0.4969 0.038 Uiso 0.562(8) 1 calc R P A 1
H20B H 0.0190 0.1153 0.5934 0.038 Uiso 0.562(8) 1 calc R P A 1
C21A C 0.0694(4) 0.2664(4) 0.6246(5) 0.0296(10) Uani 0.562(8) 1 d . P A 1
H21A H 0.0844 0.2936 0.7046 0.035 Uiso 0.562(8) 1 calc R P A 1
H21B H -0.0086 0.2741 0.5869 0.035 Uiso 0.562(8) 1 calc R P A 1
C21B C 0.0688(5) 0.2753(5) 0.5823(6) 0.0299(13) Uani 0.438(8) 1 d . P A 2
H21C H 0.0571 0.2701 0.5081 0.036 Uiso 0.438(8) 1 calc R P A 2
H21D H 0.0025 0.2991 0.6004 0.036 Uiso 0.438(8) 1 calc R P A 2
C22A C 0.1590(4) 0.3346(4) 0.6105(6) 0.0312(10) Uani 0.562(8) 1 d . P A 1
H22A H 0.1578 0.4109 0.6493 0.037 Uiso 0.562(8) 1 calc R P A 1
H22B H 0.1359 0.3152 0.5304 0.037 Uiso 0.562(8) 1 calc R P A 1
C22B C 0.1808(5) 0.3586(4) 0.6701(7) 0.0284(12) Uani 0.438(8) 1 d . P A 2
H22C H 0.1797 0.4258 0.6626 0.034 Uiso 0.438(8) 1 calc R P A 2
H22D H 0.1843 0.3745 0.7455 0.034 Uiso 0.438(8) 1 calc R P A 2
C23 C 0.28579(17) 0.31963(15) 0.65697(17) 0.0287(4) Uani 1 1 d . . . .
H23A H 0.3363 0.3568 0.6362 0.034 Uiso 0.562(8) 1 calc R P A 1
H23B H 0.3154 0.3512 0.7391 0.034 Uiso 0.562(8) 1 calc R P A 1
H23C H 0.3545 0.3714 0.7204 0.034 Uiso 0.438(8) 1 calc R P A 2
H23D H 0.2897 0.3188 0.5884 0.034 Uiso 0.438(8) 1 calc R P A 2
C24 C 0.51757(15) 0.20612(14) 0.79379(14) 0.0205(3) Uani 1 1 d . . . .
H24 H 0.5962 0.1934 0.7995 0.025 Uiso 1 1 calc R . . .
C25 C 0.47154(16) 0.13830(16) 0.84227(15) 0.0263(4) Uani 1 1 d . . . .
H25A H 0.3954 0.1512 0.8431 0.032 Uiso 1 1 calc R . . .
H25B H 0.4624 0.0613 0.7948 0.032 Uiso 1 1 calc R . . .
C26 C 0.55817(17) 0.17032(18) 0.96327(16) 0.0305(4) Uani 1 1 d . . . .
H26A H 0.5270 0.1301 0.9951 0.037 Uiso 1 1 calc R . . .
H26B H 0.6318 0.1507 0.9610 0.037 Uiso 1 1 calc R . . .
C27 C 0.58057(18) 0.29229(19) 1.03919(16) 0.0330(4) Uani 1 1 d . . . .
H27A H 0.5089 0.3103 1.0488 0.040 Uiso 1 1 calc R . . .
H27B H 0.6395 0.3104 1.1134 0.040 Uiso 1 1 calc R . . .
C28 C 0.62200(18) 0.35968(17) 0.98920(16) 0.0313(4) Uani 1 1 d . . . .
H28A H 0.6980 0.3478 0.9872 0.038 Uiso 1 1 calc R . . .
H28B H 0.6307 0.4365 1.0370 0.038 Uiso 1 1 calc R . . .
C29 C 0.53431(17) 0.32825(15) 0.86891(15) 0.0260(4) Uani 1 1 d . . . .
H29A H 0.5631 0.3702 0.8373 0.031 Uiso 1 1 calc R . . .
H29B H 0.4597 0.3447 0.8712 0.031 Uiso 1 1 calc R . . .
S1 S 0.79455(4) 0.64631(3) 0.99912(3) 0.02374(9) Uani 1 1 d . . . .
F1 F 0.72370(11) 0.58606(11) 0.77998(10) 0.0370(3) Uani 1 1 d . . . .
F2 F 0.58727(10) 0.54943(9) 0.83176(10) 0.0328(2) Uani 1 1 d . . . .
F3 F 0.64881(10) 0.71482(9) 0.86774(9) 0.0286(2) Uani 1 1 d . . . .
O1 O 0.88768(12) 0.72570(12) 1.01343(12) 0.0337(3) Uani 1 1 d . . . .
O2 O 0.82152(13) 0.54090(11) 0.97942(11) 0.0326(3) Uani 1 1 d . . . .
O3 O 0.73633(13) 0.68775(12) 1.07682(11) 0.0327(3) Uani 1 1 d . . . .
C30 C 0.68265(16) 0.62235(15) 0.86271(15) 0.0246(3) Uani 1 1 d . . . .
Cl1 Cl 1.11264(5) 0.72266(5) 0.87634(6) 0.05139(16) Uani 1 1 d . . . .
Cl2 Cl 0.95382(5) 0.51281(5) 0.71781(5) 0.04414(13) Uani 1 1 d . . . .
C31 C 1.03759(19) 0.60104(19) 0.86211(19) 0.0377(5) Uani 1 1 d . . . .
H31A H 1.0939 0.5650 0.8941 0.045 Uiso 1 1 calc R . . .
H31B H 0.9864 0.6184 0.9037 0.045 Uiso 1 1 calc R . . .
Cl3 Cl 0.72091(5) 0.01466(4) 0.07611(4) 0.03917(12) Uani 1 1 d . . . .
Cl4 Cl 0.91237(5) 0.02090(5) 0.27020(5) 0.04727(14) Uani 1 1 d . . . .
C32 C 0.8255(2) -0.05417(18) 0.12366(19) 0.0393(5) Uani 1 1 d . . . .
H32A H 0.8759 -0.0670 0.0812 0.047 Uiso 1 1 calc R . . .
H32B H 0.7858 -0.1244 0.1093 0.047 Uiso 1 1 calc R . . .
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
0 -1 0 0.0235
0 1 0 0.0235
0 1 -1 0.0891
0 -1 1 0.0891
0 0 -1 0.0891
0 0 1 0.0891
1 0 -1 0.0944
-1 0 1 0.0944
-1 -1 1 0.0830
1 1 -1 0.0830
5 1 1 0.1463
5 -4 2 0.1550
-6 5 -2 0.1651
-7 0 -2 0.1594
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
P1 Cu1 Cu1 90.489(16) . 2_656
P3 Cu1 Cu1 92.174(16) 2_656 2_656
P3 Cu1 P1 136.520(18) 2_656 .
N1 Cu1 Cu1 94.45(4) . 2_656
N1 Cu1 P1 89.81(4) . .
N1 Cu1 P3 133.12(4) . 2_656
P2 P1 Cu1 98.096(19) . .
C1 P1 Cu1 124.81(6) . .
C1 P1 P2 104.78(6) . .
C1 P1 C7 107.22(8) . .
C7 P1 Cu1 115.44(6) . .
C7 P1 P2 103.10(6) . .
P1 P2 P3 98.26(2) . .
C17 P2 P1 94.15(5) . .
C17 P2 P3 96.62(5) . .
Cu1 P3 P2 115.02(2) 2_656 .
C18A P3 Cu1 113.88(16) . 2_656
C18A P3 P2 100.20(16) . .
C18A P3 C24 114.66(19) . .
C18B P3 Cu1 119.27(19) . 2_656
C18B P3 P2 109.0(2) . .
C24 P3 Cu1 111.66(6) . 2_656
C24 P3 P2 100.21(6) . .
C24 P3 C18B 98.8(2) . .
C13 N1 Cu1 121.00(12) . .
C13 N1 C17 117.86(15) . .
C17 N1 Cu1 120.56(11) . .
P1 C1 H1 106.6 . .
C2 C1 P1 109.71(12) . .
C2 C1 H1 106.6 . .
C6 C1 P1 115.88(13) . .
C6 C1 H1 106.6 . .
C6 C1 C2 110.78(14) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
C3 C2 C1 110.84(15) . .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
C2 C3 H3A 109.3 . .
C2 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
C4 C3 C2 111.69(16) . .
C4 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
C3 C4 H4A 109.4 . .
C3 C4 H4B 109.4 . .
C3 C4 C5 111.21(15) . .
H4A C4 H4B 108.0 . .
C5 C4 H4A 109.4 . .
C5 C4 H4B 109.4 . .
C4 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
C4 C5 C6 111.13(17) . .
H5A C5 H5B 108.0 . .
C6 C5 H5A 109.4 . .
C6 C5 H5B 109.4 . .
C1 C6 C5 110.85(16) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
P1 C7 H7 106.7 . .
C8 C7 P1 116.17(12) . .
C8 C7 H7 106.7 . .
C8 C7 C12 109.77(15) . .
C12 C7 P1 110.26(12) . .
C12 C7 H7 106.7 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
C9 C8 C7 110.63(15) . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
C8 C9 H9A 109.4 . .
C8 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
C10 C9 C8 111.33(17) . .
C10 C9 H9A 109.4 . .
C10 C9 H9B 109.4 . .
C9 C10 H10A 109.4 . .
C9 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C11 C10 C9 111.20(17) . .
C11 C10 H10A 109.4 . .
C11 C10 H10B 109.4 . .
C10 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
C10 C11 C12 111.65(17) . .
H11A C11 H11B 108.0 . .
C12 C11 H11A 109.3 . .
C12 C11 H11B 109.3 . .
C7 C12 H12A 109.5 . .
C7 C12 H12B 109.5 . .
C11 C12 C7 110.73(15) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
N1 C13 H13 118.2 . .
N1 C13 C14 123.53(17) . .
C14 C13 H13 118.2 . .
C13 C14 H14 120.7 . .
C15 C14 C13 118.69(16) . .
C15 C14 H14 120.7 . .
C14 C15 H15 120.7 . .
C14 C15 C16 118.61(17) . .
C16 C15 H15 120.7 . .
C15 C16 H16 120.2 . .
C17 C16 C15 119.67(16) . .
C17 C16 H16 120.2 . .
N1 C17 P2 121.67(12) . .
N1 C17 C16 121.63(15) . .
C16 C17 P2 116.70(13) . .
P3 C18A H18A 104.6 . .
C19A C18A P3 109.7(3) . .
C19A C18A H18A 104.6 . .
C23 C18A P3 118.9(3) . .
C23 C18A H18A 104.6 . .
C23 C18A C19A 112.9(4) . .
P3 C18B H18B 105.3 . .
C19B C18B P3 112.6(4) . .
C19B C18B H18B 105.3 . .
C19B C18B C23 110.9(5) . .
C23 C18B P3 116.4(4) . .
C23 C18B H18B 105.3 . .
C18A C19A H19A 110.1 . .
C18A C19A H19B 110.1 . .
C18A C19A C20 107.9(3) . .
H19A C19A H19B 108.4 . .
C20 C19A H19A 110.1 . .
C20 C19A H19B 110.1 . .
C18B C19B H19C 108.9 . .
C18B C19B H19D 108.9 . .
H19C C19B H19D 107.7 . .
C20 C19B C18B 113.2(4) . .
C20 C19B H19C 108.9 . .
C20 C19B H19D 108.9 . .
C19A C20 H20A 108.7 . .
C19A C20 H20B 108.7 . .
C19B C20 H20C 110.0 . .
C19B C20 H20D 110.0 . .
C19B C20 C21B 108.3(3) . .
H20C C20 H20D 108.4 . .
H20A C20 H20B 107.6 . .
C21A C20 C19A 114.2(3) . .
C21A C20 H20A 108.7 . .
C21A C20 H20B 108.7 . .
C21B C20 H20C 110.0 . .
C21B C20 H20D 110.0 . .
C20 C21A H21A 109.3 . .
C20 C21A H21B 109.3 . .
C20 C21A C22A 111.7(4) . .
H21A C21A H21B 107.9 . .
C22A C21A H21A 109.3 . .
C22A C21A H21B 109.3 . .
C20 C21B H21C 109.4 . .
C20 C21B H21D 109.4 . .
H21C C21B H21D 108.0 . .
C22B C21B C20 111.3(5) . .
C22B C21B H21C 109.4 . .
C22B C21B H21D 109.4 . .
C21A C22A H22A 108.8 . .
C21A C22A H22B 108.8 . .
C21A C22A C23 113.8(4) . .
H22A C22A H22B 107.7 . .
C23 C22A H22A 108.8 . .
C23 C22A H22B 108.8 . .
C21B C22B H22C 109.2 . .
C21B C22B H22D 109.2 . .
H22C C22B H22D 107.9 . .
C23 C22B C21B 111.9(5) . .
C23 C22B H22C 109.2 . .
C23 C22B H22D 109.2 . .
C18A C23 C22A 109.4(3) . .
C18A C23 H23A 109.8 . .
C18A C23 H23B 109.8 . .
C18B C23 H23C 108.4 . .
C18B C23 H23D 108.4 . .
C22A C23 H23A 109.8 . .
C22A C23 H23B 109.8 . .
C22B C23 C18B 115.3(4) . .
C22B C23 H23C 108.4 . .
C22B C23 H23D 108.4 . .
H23A C23 H23B 108.2 . .
H23C C23 H23D 107.5 . .
P3 C24 H24 106.1 . .
C25 C24 P3 111.71(12) . .
C25 C24 H24 106.1 . .
C29 C24 P3 115.76(12) . .
C29 C24 H24 106.1 . .
C29 C24 C25 110.47(14) . .
C24 C25 H25A 109.8 . .
C24 C25 H25B 109.8 . .
H25A C25 H25B 108.2 . .
C26 C25 C24 109.49(15) . .
C26 C25 H25A 109.8 . .
C26 C25 H25B 109.8 . .
C25 C26 H26A 109.3 . .
C25 C26 H26B 109.3 . .
H26A C26 H26B 108.0 . .
C27 C26 C25 111.51(16) . .
C27 C26 H26A 109.3 . .
C27 C26 H26B 109.3 . .
C26 C27 H27A 109.3 . .
C26 C27 H27B 109.3 . .
H27A C27 H27B 108.0 . .
C28 C27 C26 111.62(16) . .
C28 C27 H27A 109.3 . .
C28 C27 H27B 109.3 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 C29 110.71(17) . .
H28A C28 H28B 108.1 . .
C29 C28 H28A 109.5 . .
C29 C28 H28B 109.5 . .
C24 C29 H29A 109.7 . .
C24 C29 H29B 109.7 . .
C28 C29 C24 109.74(15) . .
C28 C29 H29A 109.7 . .
C28 C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
O1 S1 C30 101.99(9) . .
O2 S1 O1 114.34(9) . .
O2 S1 O3 116.15(9) . .
O2 S1 C30 103.88(8) . .
O3 S1 O1 114.77(9) . .
O3 S1 C30 103.12(8) . .
F1 C30 S1 111.20(12) . .
F1 C30 F3 107.40(15) . .
F2 C30 S1 112.25(13) . .
F2 C30 F1 107.57(15) . .
F2 C30 F3 107.37(14) . .
F3 C30 S1 110.82(12) . .
Cl1 C31 H31A 109.6 . .
Cl1 C31 H31B 109.6 . .
Cl2 C31 Cl1 110.42(13) . .
Cl2 C31 H31A 109.6 . .
Cl2 C31 H31B 109.6 . .
H31A C31 H31B 108.1 . .
Cl3 C32 Cl4 111.81(12) . .
Cl3 C32 H32A 109.3 . .
Cl3 C32 H32B 109.3 . .
Cl4 C32 H32A 109.3 . .
Cl4 C32 H32B 109.3 . .
H32A C32 H32B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu1 2.8225(5) 2_656
Cu1 P1 2.2755(4) .
Cu1 P3 2.2176(5) 2_656
Cu1 N1 2.0485(14) .
P1 P2 2.2146(6) .
P1 C1 1.8489(17) .
P1 C7 1.8694(18) .
P2 P3 2.2352(6) .
P2 C17 1.8574(17) .
P3 Cu1 2.2176(5) 2_656
P3 C18A 1.856(5) .
P3 C18B 1.903(6) .
P3 C24 1.8581(17) .
N1 C13 1.343(2) .
N1 C17 1.358(2) .
C1 H1 0.9800 .
C1 C2 1.538(2) .
C1 C6 1.529(2) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C3 1.532(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.524(3) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.525(3) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C6 1.532(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7 0.9800 .
C7 C8 1.535(2) .
C7 C12 1.540(2) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.535(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.525(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.521(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C12 1.527(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13 0.9300 .
C13 C14 1.385(3) .
C14 H14 0.9300 .
C14 C15 1.383(3) .
C15 H15 0.9300 .
C15 C16 1.392(3) .
C16 H16 0.9300 .
C16 C17 1.390(2) .
C18A H18A 0.9800 .
C18A C19A 1.539(7) .
C18A C23 1.524(5) .
C18B H18B 0.9800 .
C18B C19B 1.518(8) .
C18B C23 1.518(6) .
C19A H19A 0.9700 .
C19A H19B 0.9700 .
C19A C20 1.580(4) .
C19B H19C 0.9700 .
C19B H19D 0.9700 .
C19B C20 1.459(5) .
C20 H20C 0.9700 .
C20 H20D 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 C21A 1.420(5) .
C20 C21B 1.645(7) .
C21A H21A 0.9700 .
C21A H21B 0.9700 .
C21A C22A 1.524(7) .
C21B H21C 0.9700 .
C21B H21D 0.9700 .
C21B C22B 1.519(9) .
C22A H22A 0.9700 .
C22A H22B 0.9700 .
C22A C23 1.548(5) .
C22B H22C 0.9700 .
C22B H22D 0.9700 .
C22B C23 1.469(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 H23C 0.9700 .
C23 H23D 0.9700 .
C24 H24 0.9800 .
C24 C25 1.535(2) .
C24 C29 1.534(2) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C26 1.533(2) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 C27 1.525(3) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C28 1.521(3) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 C29 1.531(2) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
S1 O1 1.4466(16) .
S1 O2 1.4406(14) .
S1 O3 1.4414(15) .
S1 C30 1.8319(18) .
F1 C30 1.337(2) .
F2 C30 1.330(2) .
F3 C30 1.342(2) .
Cl1 C31 1.771(2) .
Cl2 C31 1.764(2) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
Cl3 C32 1.756(2) .
Cl4 C32 1.768(2) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
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
Cu1 P1 C1 C2 -62.73(14) .
Cu1 P1 C1 C6 170.92(10) .
Cu1 P1 C7 C8 -130.72(12) .
Cu1 P1 C7 C12 -5.04(14) .
Cu1 P3 C18A C19A 56.4(4) 2_656
Cu1 P3 C18A C23 -171.5(3) 2_656
Cu1 P3 C24 C25 -53.77(13) 2_656
Cu1 P3 C24 C29 178.63(11) 2_656
Cu1 N1 C13 C14 171.94(14) .
Cu1 N1 C17 P2 9.53(18) .
Cu1 N1 C17 C16 -170.82(13) .
P1 P2 C17 N1 -32.05(13) .
P1 P2 C17 C16 148.29(13) .
P1 C1 C2 C3 175.11(13) .
P1 C1 C6 C5 -177.62(13) .
P1 C7 C8 C9 -176.55(14) .
P1 C7 C12 C11 173.39(13) .
P2 P1 C1 C2 -173.88(11) .
P2 P1 C1 C6 59.77(13) .
P2 P1 C7 C8 -25.00(14) .
P2 P1 C7 C12 100.67(12) .
P2 P3 C18A C19A 179.7(3) .
P2 P3 C18A C23 -48.2(4) .
P2 P3 C24 C25 -176.04(11) .
P2 P3 C24 C29 56.36(13) .
P3 P2 C17 N1 66.78(13) .
P3 P2 C17 C16 -112.88(13) .
P3 C18A C19A C20 -170.0(2) .
P3 C18A C23 C22A 175.2(3) .
P3 C18B C19B C20 170.9(3) .
P3 C18B C23 C22B -177.5(4) .
P3 C24 C25 C26 171.06(13) .
P3 C24 C29 C28 -172.23(13) .
N1 C13 C14 C15 -1.1(3) .
C1 P1 C7 C8 85.27(14) .
C1 P1 C7 C12 -149.06(12) .
C1 C2 C3 C4 55.1(2) .
C2 C1 C6 C5 56.6(2) .
C2 C3 C4 C5 -55.2(2) .
C3 C4 C5 C6 55.7(2) .
C4 C5 C6 C1 -56.6(2) .
C6 C1 C2 C3 -55.7(2) .
C7 P1 C1 C2 77.02(13) .
C7 P1 C1 C6 -49.34(15) .
C7 C8 C9 C10 -56.7(2) .
C8 C7 C12 C11 -57.4(2) .
C8 C9 C10 C11 55.0(2) .
C9 C10 C11 C12 -55.0(2) .
C10 C11 C12 C7 56.4(2) .
C12 C7 C8 C9 57.5(2) .
C13 N1 C17 P2 -179.09(12) .
C13 N1 C17 C16 0.6(2) .
C13 C14 C15 C16 0.4(3) .
C14 C15 C16 C17 0.7(3) .
C15 C16 C17 P2 178.44(14) .
C15 C16 C17 N1 -1.2(3) .
C17 N1 C13 C14 0.6(3) .
C18A P3 C24 C25 77.7(2) .
C18A P3 C24 C29 -49.9(2) .
C18A C19A C20 C21A -56.1(6) .
C18B P3 C24 C25 72.7(2) .
C18B P3 C24 C29 -54.9(2) .
C18B C19B C20 C21B 57.0(7) .
C19A C18A C23 C22A -54.1(6) .
C19A C20 C21A C22A 55.2(7) .
C19B C18B C23 C22B 52.0(8) .
C19B C20 C21B C22B -54.2(8) .
C20 C21A C22A C23 -53.1(7) .
C20 C21B C22B C23 50.7(8) .
C21A C22A C23 C18A 51.5(7) .
C21B C22B C23 C18B -51.0(9) .
C23 C18A C19A C20 54.9(5) .
C23 C18B C19B C20 -56.6(7) .
C24 P3 C18A C19A -74.0(4) .
C24 P3 C18A C23 58.1(4) .
C24 C25 C26 C27 56.1(2) .
C25 C24 C29 C28 59.6(2) .
C25 C26 C27 C28 -55.2(2) .
C26 C27 C28 C29 55.6(2) .
C27 C28 C29 C24 -57.6(2) .
C29 C24 C25 C26 -58.5(2) .
O1 S1 C30 F1 58.88(15) .
O1 S1 C30 F2 179.45(13) .
O1 S1 C30 F3 -60.50(14) .
O2 S1 C30 F1 -60.23(15) .
O2 S1 C30 F2 60.34(15) .
O2 S1 C30 F3 -179.61(13) .
O3 S1 C30 F1 178.18(13) .
O3 S1 C30 F2 -61.25(14) .
O3 S1 C30 F3 58.80(14) .
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
0.0000 -1.0000 -0.0000 0.0186 0.1241 -0.0054
-0.0000 1.0000 0.0000 -0.0186 -0.1241 0.0054
0.0000 1.0000 -1.0000 -0.0774 -0.0602 -0.0924
-0.0000 -1.0000 1.0000 0.0774 0.0602 0.0924
0.0000 0.0000 -1.0000 -0.0588 0.0639 -0.0978
-0.0000 -0.0000 1.0000 0.0588 -0.0639 0.0978
1.0000 0.0000 -1.0000 -0.1381 0.0508 0.0109
-1.0000 -0.0000 1.0000 0.1381 -0.0508 -0.0109
-1.0000 -1.0000 1.0000 0.1567 0.0733 -0.0163
1.0000 1.0000 -1.0000 -0.1567 -0.0733 0.0163
5.0000 1.0000 1.0000 -0.3561 -0.2536 0.6465
5.0000 -4.0000 2.0000 -0.2043 0.3030 0.7173
-6.0000 5.0000 -2.0000 0.2650 -0.4140 -0.8206
-7.0000 -0.0000 -2.0000 0.4372 0.2196 -0.9562
