#------------------------------------------------------------------------------
#$Date: 2025-12-03 01:18:54 +0100 (Wed 03 de Dec de 2025) $
#$Revision: 304010 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/99/7719954.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_7719954
loop_
_publ_author_name
'Juan, Jen-Wen'
'Ciou, Ji-Ming'
'Hsiang, Yi-Rong'
'Lin, Ya-Fan'
_publ_section_title
;
 Solvent-and metal-gated coordination diversity in a dynamic aminal ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02405F
_journal_year                    2025
_chemical_formula_moiety         '2(C12 H13 Cu0.5 N3 O), 2(Cl O4)'
_chemical_formula_sum            'C24 H26 Cl2 Cu N6 O10'
_chemical_formula_weight         692.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2ppr5b
_audit_creation_date             2025-09-17
_audit_creation_method
;
Olex2 1.5-ac7-016
(compiled 2025.05.29 svn.r8cd99b3d for Rigaku Oxford Diffraction, GUI svn.r7254)
;
_audit_update_record
;
2025-10-06 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.737(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0096(2)
_cell_length_b                   18.7829(3)
_cell_length_c                   12.7611(2)
_cell_measurement_reflns_used    16138
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      77.2810
_cell_measurement_theta_min      3.5880
_cell_volume                     2783.89(8)
_computing_cell_refinement       'CrysAlisPro 1.171.44.119a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.120a 64-bit (release 22-08-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.119a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-016 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-016 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00 104.00   0.50    0.08    --   51.87-135.00-128.00  176
  2  ω     45.00  70.00   0.50    0.08    --  103.95-135.00-128.00   50
  3  ω     64.00  91.00   0.50    0.08    --  103.95 -95.00   0.00   54
  4  ω     35.00  90.00   0.50    0.08    --  103.95 -95.00  30.00  110
  5  ω     45.00  70.00   0.50    0.08    --  103.95-135.00  50.00   50
  6  ω     37.00  92.00   0.50    0.08    --  103.95 -95.00 120.00  110
  7  ω     16.00 104.00   0.50    0.08    --   51.87-135.00  50.00  176
  8  ω     37.00  67.00   0.50    0.08    --  103.95 -77.00 -60.00   60
  9  ω     37.00  62.00   0.50    0.08    --  103.95 -77.00 -90.00   50
 10  ω     37.00  62.00   0.50    0.08    --  103.95 -77.00-150.00   50
 11  ω    103.00 147.00   0.50    0.08    --  103.95  15.00-150.00   88
 12  ω    104.00 137.00   0.50    0.08    --  103.95  15.00 -60.00   66
 13  ω     -2.00  23.00   0.50    0.08    --   14.00  77.00 109.61   50
 14  ω    109.00 143.00   0.50    0.08    --  103.95  15.00  60.00   68
 15  ω     98.00 123.00   0.50    0.08    --  103.95 135.00 116.00   50
 16  ω    122.00 147.00   0.50    0.08    --  103.95 135.00 -63.00   50
 17  ω     -4.00  21.00   0.50    0.08    --   14.00  81.00-144.88   50
 18  ω    -93.00 -32.00   0.50    0.08    --  -99.00  98.00-177.67  122
 19  ω    -64.00 -25.00   0.50    0.08    --  -92.68 135.00 -63.00   78
 20  ω    -57.00 -30.00   0.50    0.08    --  -99.00  98.00 -72.27   54
 21  ω    -93.00 -67.00   0.50    0.08    --  -99.00  98.00 -80.11   52
 22  ω    -93.00 -61.00   0.50    0.08    --  -99.00  98.00 -72.27   64
 23  ω    -92.00 -31.00   0.50    0.08    --  -99.00  94.00 -94.75  122
 24  ω   -105.00 -16.00   0.50    0.08    --  -54.87 135.00 116.00  178
 25  ω    -63.00 -27.00   0.50    0.08    --  -92.68 135.00 116.00   72
 26  ω    -47.00 -21.00   0.50    0.08    --  -92.68  61.00 150.00   52
 27  ω    -47.00 -22.00   0.50    0.08    --  -92.68  61.00 120.00   50
 28  ω    -22.00  15.00   0.50    0.08    --  -54.87  38.00-150.00   74
 29  ω    -49.00 -23.00   0.50    0.08    --  -92.68  61.00 -90.00   52
 30  ω   -150.00-104.00   0.50    0.08    --  -92.68 -15.00-150.00   92
 31  ω   -122.00 -82.00   0.50    0.08    --  -92.68-135.00-128.00   80
 32  ω   -139.00 -64.00   0.50    0.08    --  -66.00 -46.00  58.31  150
 33  ω    -51.00 -26.00   0.50    0.08    --  -34.00 -66.00  27.79   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0724934000
_diffrn_orient_matrix_UB_12      0.0089555000
_diffrn_orient_matrix_UB_13      -0.0828873000
_diffrn_orient_matrix_UB_21      -0.0073052000
_diffrn_orient_matrix_UB_22      0.0815293000
_diffrn_orient_matrix_UB_23      0.0096068000
_diffrn_orient_matrix_UB_31      0.1108271000
_diffrn_orient_matrix_UB_32      -0.0004507000
_diffrn_orient_matrix_UB_33      0.0928485000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27754
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.629
_diffrn_reflns_theta_min         3.806
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.478
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.119a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.799
_exptl_crystal_size_mid          0.416
_exptl_crystal_size_min          0.355
_refine_diff_density_max         1.322
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5677
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+25.4783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5575
_reflns_number_total             5677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02405f2.cif
_cod_data_source_block           250912c_yfl
_cod_database_code               7719954
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C22 H24 Cl2 Cu N6 O12'
_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.
;
_diffrn_oxdiff_digest_hkl
;
430a1733ad7bd8f0f06348f44ab78994d7c127
;
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name 250912c_YFL.par
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C12, C12B}
{C24, C24B}
3. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N6B) = Uanis(N6)
Uanis(C24) = Uanis(C24B)
Uanis(C18B) = Uanis(C18)
Uanis(C12) = Uanis(C12B)
Uanis(O1B) = Uanis(O1)
Uanis(N3) = Uanis(N3B)
Uanis(C6B) = Uanis(C6)
Uanis(O2) = Uanis(O2B)
4. Others
 Sof(N6)=Sof(H6A)=1-FVAR(1)
 Sof(N6B)=Sof(H6BA)=FVAR(1)
 Fixed Sof: O1(0.5) O1B(0.5) O2(0.5) O2B(0.5) N3(0.5) H3(0.5) N3B(0.5)
 H3B(0.5) C6(0.5) H6(0.5) C6B(0.5) H6B(0.5) C12(0.5) H12A(0.5) H12B(0.5)
 H12C(0.5) C12B(0.5) H12D(0.5) H12E(0.5) H12F(0.5) C18(0.5) H18(0.5) C18B(0.5)
 H18B(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C24B(0.5) H24D(0.5) H24E(0.5)
 H24F(0.5)
5.a Ternary CH refined with riding coordinates:
 C6(H6), C6B(H6B), C18(H18), C18B(H18B)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N3B(H3B), N6(H6A), N6B(H6BA), C1(H1), C2(H2), C3(H3A), C4(H4), C8(H8),
  C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C20(H20),
 C21(H21), C22(H22), C23(H23)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C12B(H12D,H12E,H12F), C24(H24A,H24B,H24C), C24B(H24D,
 H24E,H24F)
;
_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 1.860
_oxdiff_exptl_absorpt_empirical_full_min 0.695
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Cu1 Cu 0.000000 0.500000 0.500000 0.0159(2) Uani 1 2 d S . P . .
Cu2 Cu 0.500000 0.000000 0.500000 0.0131(2) Uani 1 2 d S . P . .
Cl1 Cl 0.62008(10) 0.35316(6) 0.62584(10) 0.0158(3) Uani 1 1 d . . . . .
Cl2 Cl 0.17025(10) 0.20767(7) 0.59057(11) 0.0202(3) Uani 1 1 d . . . . .
O1 O 0.1654(6) 0.4257(4) 0.4980(5) 0.0132(10) Uani 0.5 1 d . . P A 1
O1B O 0.1856(6) 0.4740(4) 0.4740(5) 0.0132(10) Uani 0.5 1 d . . P A 2
O2 O 0.4701(6) 0.1044(3) 0.3927(5) 0.0119(10) Uani 0.5 1 d . . P B 1
O2B O 0.4182(6) 0.1146(3) 0.4354(5) 0.0119(10) Uani 0.5 1 d . . P B 2
O3 O 0.5045(3) 0.3271(2) 0.5814(3) 0.0258(9) Uani 1 1 d . . . . .
O4 O 0.7004(4) 0.3094(2) 0.5886(4) 0.0288(9) Uani 1 1 d . . . . .
O5 O 0.6292(5) 0.4244(2) 0.5897(5) 0.0501(15) Uani 1 1 d . . . . .
O6 O 0.6462(4) 0.3512(3) 0.7414(3) 0.0368(11) Uani 1 1 d . . . . .
O7 O 0.2118(5) 0.2310(5) 0.6982(6) 0.108(4) Uani 1 1 d . U . . .
O8 O 0.0544(4) 0.2318(2) 0.5477(4) 0.0330(10) Uani 1 1 d . . . . .
O9 O 0.1724(5) 0.1314(3) 0.5975(7) 0.077(2) Uani 1 1 d . U . . .
O10 O 0.2409(6) 0.2273(6) 0.5270(8) 0.120(4) Uani 1 1 d . U . . .
N1 N 0.0125(4) 0.5467(3) 0.3613(4) 0.0206(10) Uani 1 1 d . . . . .
N2 N -0.0587(4) 0.4105(2) 0.4160(4) 0.0188(9) Uani 1 1 d . . . . .
N3 N 0.1462(8) 0.4552(5) 0.3206(8) 0.0128(13) Uani 0.5 1 d . . P A 1
H3 H 0.195755 0.447551 0.281537 0.015 Uiso 0.5 1 calc R U P A 1
N3B N 0.0948(7) 0.4006(4) 0.3239(8) 0.0128(13) Uani 0.5 1 d . . P A 2
H3B H 0.120012 0.374690 0.277232 0.015 Uiso 0.5 1 calc R U P A 2
N4 N 0.4861(4) 0.0568(2) 0.6305(3) 0.0148(8) Uani 1 1 d . . . . .
N5 N 0.6555(3) 0.0442(2) 0.5131(3) 0.0153(9) Uani 1 1 d . . . . .
N6 N 0.5079(11) 0.1699(7) 0.5481(10) 0.0122(14) Uani 0.436(9) 1 d . . P B 1
H6A H 0.491343 0.215417 0.551147 0.015 Uiso 0.436(9) 1 calc R U P B 1
N6B N 0.6001(7) 0.1699(4) 0.5109(7) 0.0122(14) Uani 0.564(9) 1 d . . P B 2
H6BA H 0.624224 0.213848 0.507158 0.015 Uiso 0.564(9) 1 calc R U P B 2
C1 C -0.0536(5) 0.6051(3) 0.3255(5) 0.0274(13) Uani 1 1 d . . . . .
H1 H -0.107928 0.619938 0.363708 0.033 Uiso 1 1 calc R U . . .
C2 C -0.0448(5) 0.6431(3) 0.2371(6) 0.0303(14) Uani 1 1 d . . . . .
H2 H -0.093587 0.682863 0.213317 0.036 Uiso 1 1 calc R U . . .
C3 C 0.0356(5) 0.6233(3) 0.1823(5) 0.0239(12) Uani 1 1 d . . . . .
H3A H 0.044300 0.649718 0.121405 0.029 Uiso 1 1 calc R U . . .
C4 C 0.1035(5) 0.5639(3) 0.2178(4) 0.0175(10) Uani 1 1 d . . . . .
H4 H 0.159795 0.549116 0.181853 0.021 Uiso 1 1 calc R U . . .
C5 C 0.0878(4) 0.5263(3) 0.3068(4) 0.0186(11) Uani 1 1 d . . . . .
C6 C 0.1585(11) 0.4673(6) 0.3636(10) 0.0152(17) Uani 0.5 1 d . . P A 2
H6 H 0.232114 0.466695 0.340614 0.018 Uiso 0.5 1 calc R U P A 2
C6B C 0.1310(9) 0.3995(5) 0.3885(9) 0.0152(17) Uani 0.5 1 d . . P A 1
H6B H 0.180796 0.358333 0.380077 0.018 Uiso 0.5 1 calc R U P A 1
C7 C -0.0010(5) 0.3761(3) 0.3544(5) 0.0265(13) Uani 1 1 d . . . . .
C8 C -0.0454(7) 0.3168(3) 0.2938(5) 0.0333(15) Uani 1 1 d . . . . .
H8 H -0.002297 0.293264 0.251187 0.040 Uiso 1 1 calc R U . . .
C9 C -0.1520(6) 0.2925(3) 0.2961(5) 0.0355(16) Uani 1 1 d . . . . .
H9 H -0.184642 0.252360 0.254156 0.043 Uiso 1 1 calc R U . . .
C10 C -0.2109(5) 0.3268(4) 0.3597(6) 0.0385(17) Uani 1 1 d . . . . .
H10 H -0.284704 0.310356 0.363181 0.046 Uiso 1 1 calc R U . . .
C11 C -0.1628(5) 0.3850(3) 0.4184(5) 0.0224(11) Uani 1 1 d . . . . .
H11 H -0.204404 0.408339 0.462472 0.027 Uiso 1 1 calc R U . . .
C12 C 0.2830(5) 0.4316(3) 0.5312(5) 0.0229(12) Uani 0.5 1 d . . P A 2
H12A H 0.294685 0.438009 0.609497 0.034 Uiso 0.5 1 calc R U P A 2
H12B H 0.352240 0.446876 0.510083 0.034 Uiso 0.5 1 calc R U P A 2
H12C H 0.268017 0.381257 0.512778 0.034 Uiso 0.5 1 calc R U P A 2
C12B C 0.2830(5) 0.4316(3) 0.5312(5) 0.0229(12) Uani 0.5 1 d . . P A 1
H12D H 0.312233 0.450598 0.471830 0.034 Uiso 0.5 1 calc R U P A 1
H12E H 0.316797 0.384580 0.552088 0.034 Uiso 0.5 1 calc R U P A 1
H12F H 0.304036 0.463847 0.593524 0.034 Uiso 0.5 1 calc R U P A 1
C13 C 0.7468(5) -0.0005(3) 0.5310(4) 0.0219(11) Uani 1 1 d . . . . .
H13 H 0.733090 -0.050308 0.530465 0.026 Uiso 1 1 calc R U . . .
C14 C 0.8573(5) 0.0227(4) 0.5498(5) 0.0326(15) Uani 1 1 d . . . . .
H14 H 0.919225 -0.010254 0.562009 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8780(5) 0.0949(4) 0.5508(5) 0.0368(17) Uani 1 1 d . . . . .
H15 H 0.954691 0.112351 0.565634 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7877(6) 0.1409(3) 0.5303(6) 0.0353(16) Uani 1 1 d . . . . .
H16 H 0.800697 0.190752 0.528401 0.042 Uiso 1 1 calc R U . . .
C17 C 0.6763(5) 0.1147(3) 0.5122(5) 0.0241(12) Uani 1 1 d . . . . .
C18 C 0.5530(10) 0.1511(6) 0.4635(9) 0.0160(17) Uani 0.5 1 d . . P B 1
H18 H 0.563360 0.194882 0.422432 0.019 Uiso 0.5 1 calc R U P B 1
C18B C 0.4803(12) 0.1584(7) 0.5156(11) 0.0160(17) Uani 0.5 1 d . . P B 2
H18B H 0.441003 0.205690 0.508568 0.019 Uiso 0.5 1 calc R U P B 2
C19 C 0.4844(4) 0.1284(3) 0.6295(4) 0.0148(10) Uani 1 1 d . . . . .
C20 C 0.4737(5) 0.1682(3) 0.7181(5) 0.0224(12) Uani 1 1 d . . . . .
H20 H 0.470404 0.218718 0.714361 0.027 Uiso 1 1 calc R U . . .
C21 C 0.4679(5) 0.1337(4) 0.8105(5) 0.0353(16) Uani 1 1 d . . . . .
H21 H 0.462315 0.159861 0.872630 0.042 Uiso 1 1 calc R U . . .
C22 C 0.4703(6) 0.0603(5) 0.8128(5) 0.0404(18) Uani 1 1 d . . . . .
H22 H 0.466541 0.035406 0.876624 0.048 Uiso 1 1 calc R U . . .
C23 C 0.4782(5) 0.0235(3) 0.7220(5) 0.0247(12) Uani 1 1 d . . . . .
H23 H 0.477996 -0.027089 0.723610 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3793(5) 0.1464(3) 0.3314(5) 0.0233(12) Uani 0.5 1 d . . P B 1
H24A H 0.318749 0.115399 0.289028 0.035 Uiso 0.5 1 calc R U P B 1
H24B H 0.408363 0.177221 0.282292 0.035 Uiso 0.5 1 calc R U P B 1
H24C H 0.347617 0.175865 0.380294 0.035 Uiso 0.5 1 calc R U P B 1
C24B C 0.3793(5) 0.1464(3) 0.3314(5) 0.0233(12) Uani 0.5 1 d . . P B 2
H24D H 0.445640 0.158381 0.303235 0.035 Uiso 0.5 1 calc R U P B 2
H24E H 0.336043 0.189863 0.337245 0.035 Uiso 0.5 1 calc R U P B 2
H24F H 0.329291 0.112961 0.281992 0.035 Uiso 0.5 1 calc R U P B 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'
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
2 -1 2 0.3155
1 -2 -1 0.1728
-1 2 1 0.2015
1 1 2 0.3275
2 -1 1 0.3370
1 -1 -1 0.1784
-1 1 1 0.1996
2 -1 -2 0.1928
1 0 0 0.3350
1 0 1 0.3259
0 0 1 0.3529
2 1 -2 0.2072
-2 -1 2 0.1945
0 -12 0 0.1707
-3 -10 3 0.2149
0 12 0 0.1726
-1 0 -1 0.4519
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
O1 Cu1 O1 180.0 . 3_566 ?
O1B Cu1 O1B 180.0 3_566 . ?
N1 Cu1 O1 90.2(2) 3_566 . ?
N1 Cu1 O1 90.1(2) . 3_566 ?
N1 Cu1 O1 89.9(2) . . ?
N1 Cu1 O1 89.8(2) 3_566 3_566 ?
N1 Cu1 O1B 108.3(2) 3_566 . ?
N1 Cu1 O1B 71.7(2) . . ?
N1 Cu1 O1B 108.3(2) . 3_566 ?
N1 Cu1 O1B 71.7(2) 3_566 3_566 ?
N1 Cu1 N1 180.0 3_566 . ?
N1 Cu1 N2 89.47(19) 3_566 3_566 ?
N1 Cu1 N2 89.47(19) . . ?
N1 Cu1 N2 90.53(19) . 3_566 ?
N1 Cu1 N2 90.53(19) 3_566 . ?
N2 Cu1 O1 107.9(2) . 3_566 ?
N2 Cu1 O1 72.1(2) 3_566 3_566 ?
N2 Cu1 O1 107.9(2) 3_566 . ?
N2 Cu1 O1 72.1(2) . . ?
N2 Cu1 O1B 91.8(2) 3_566 . ?
N2 Cu1 O1B 91.8(2) . 3_566 ?
N2 Cu1 O1B 88.2(2) . . ?
N2 Cu1 O1B 88.2(2) 3_566 3_566 ?
N2 Cu1 N2 180.0 . 3_566 ?
O2 Cu2 O2 180.0 . 3_656 ?
O2 Cu2 O2B 22.8(2) 3_656 3_656 ?
O2 Cu2 O2B 157.2(2) . 3_656 ?
N4 Cu2 O2 89.6(2) . 3_656 ?
N4 Cu2 O2 90.4(2) . . ?
N4 Cu2 O2 90.4(2) 3_656 3_656 ?
N4 Cu2 O2 89.6(2) 3_656 . ?
N4 Cu2 O2B 107.5(2) 3_656 . ?
N4 Cu2 O2B 72.5(2) . . ?
N4 Cu2 O2B 107.5(2) . 3_656 ?
N4 Cu2 O2B 72.5(2) 3_656 3_656 ?
N4 Cu2 N4 180.0 . 3_656 ?
N5 Cu2 O2 107.0(2) 3_656 . ?
N5 Cu2 O2 73.0(2) . . ?
N5 Cu2 O2 107.0(2) . 3_656 ?
N5 Cu2 O2 73.0(2) 3_656 3_656 ?
N5 Cu2 O2B 92.9(2) . 3_656 ?
N5 Cu2 O2B 92.9(2) 3_656 . ?
N5 Cu2 O2B 87.1(2) . . ?
N5 Cu2 O2B 87.1(2) 3_656 3_656 ?
N5 Cu2 N4 89.04(17) . . ?
N5 Cu2 N4 90.96(17) 3_656 . ?
N5 Cu2 N4 89.03(17) 3_656 3_656 ?
N5 Cu2 N4 90.97(17) . 3_656 ?
N5 Cu2 N5 180.0 . 3_656 ?
O4 Cl1 O3 109.6(2) . . ?
O5 Cl1 O3 109.6(3) . . ?
O5 Cl1 O4 108.4(3) . . ?
O6 Cl1 O3 109.5(3) . . ?
O6 Cl1 O4 109.7(3) . . ?
O6 Cl1 O5 110.1(3) . . ?
O7 Cl2 O8 110.1(3) . . ?
O7 Cl2 O9 104.7(5) . . ?
O8 Cl2 O9 109.8(3) . . ?
O10 Cl2 O7 112.1(6) . . ?
O10 Cl2 O8 112.2(4) . . ?
O10 Cl2 O9 107.6(6) . . ?
C6B O1 Cu1 99.9(5) . . ?
C12B O1 Cu1 136.8(5) . . ?
C12B O1 C6B 110.3(7) . . ?
C6 O1B Cu1 100.1(6) . . ?
C6 O1B C12 114.7(7) . . ?
C12 O1B Cu1 134.9(5) . . ?
C18 O2 Cu2 99.2(5) . . ?
C24 O2 Cu2 140.0(5) . . ?
C24 O2 C18 108.5(6) . . ?
C18B O2B Cu2 100.5(7) . . ?
C18B O2B C24B 115.6(8) . . ?
C24B O2B Cu2 134.4(5) . . ?
C1 N1 Cu1 118.6(4) . . ?
C5 N1 Cu1 123.1(4) . . ?
C5 N1 C1 118.2(5) . . ?
C7 N2 Cu1 123.3(4) . . ?
C7 N2 C11 117.6(5) . . ?
C11 N2 Cu1 119.0(4) . . ?
C5 N3 H3 116.3 . . ?
C6B N3 H3 116.3 . . ?
C6B N3 C5 127.5(8) . . ?
C6 N3B H3B 117.4 . . ?
C7 N3B H3B 117.4 . . ?
C7 N3B C6 125.2(8) . . ?
C19 N4 Cu2 121.6(3) . . ?
C19 N4 C23 117.9(5) . . ?
C23 N4 Cu2 120.5(4) . . ?
C13 N5 Cu2 117.0(4) . . ?
C17 N5 Cu2 125.0(4) . . ?
C17 N5 C13 117.8(5) . . ?
C18 N6 H6A 115.1 . . ?
C18 N6 C19 129.9(11) . . ?
C19 N6 H6A 115.1 . . ?
C17 N6B H6BA 118.6 . . ?
C17 N6B C18B 122.7(8) . . ?
C18B N6B H6BA 118.6 . . ?
N1 C1 H1 118.7 . . ?
C2 C1 N1 122.6(5) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(6) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3A 120.7 . . ?
C2 C3 C4 118.7(5) . . ?
C4 C3 H3A 120.7 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 N3 123.8(6) . . ?
N1 C5 C4 122.2(5) . . ?
N1 C5 C6 110.1(6) . . ?
C4 C5 N3 113.1(6) . . ?
C4 C5 C6 127.2(6) . . ?
O1B C6 N3B 113.3(10) . . ?
O1B C6 C5 113.2(9) . . ?
O1B C6 H6 107.9 . . ?
N3B C6 H6 107.9 . . ?
C5 C6 N3B 106.5(9) . . ?
C5 C6 H6 107.9 . . ?
O1 C6B H6B 109.7 . . ?
O1 C6B C7 112.2(7) . . ?
N3 C6B O1 107.2(8) . . ?
N3 C6B H6B 109.7 . . ?
N3 C6B C7 108.3(9) . . ?
C7 C6B H6B 109.7 . . ?
N2 C7 N3B 126.6(6) . . ?
N2 C7 C6B 109.5(6) . . ?
N2 C7 C8 122.2(5) . . ?
C8 C7 N3B 109.9(6) . . ?
C8 C7 C6B 126.1(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(6) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(6) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(6) . . ?
C11 C10 H10 120.3 . . ?
N2 C11 C10 122.6(6) . . ?
N2 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
O1B C12 H12A 109.5 . . ?
O1B C12 H12B 109.5 . . ?
O1B C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C12B H12D 109.5 . . ?
O1 C12B H12E 109.5 . . ?
O1 C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N5 C13 H13 118.5 . . ?
N5 C13 C14 123.0(5) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.9(6) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(6) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(6) . . ?
C17 C16 H16 120.2 . . ?
N5 C17 N6B 127.9(6) . . ?
N5 C17 C16 121.3(5) . . ?
N5 C17 C18 105.5(6) . . ?
N6B C17 C16 110.1(6) . . ?
C16 C17 C18 131.9(6) . . ?
O2 C18 C17 113.7(8) . . ?
O2 C18 H18 109.1 . . ?
N6 C18 O2 107.5(9) . . ?
N6 C18 C17 108.4(10) . . ?
N6 C18 H18 109.1 . . ?
C17 C18 H18 109.1 . . ?
O2B C18B N6B 114.1(10) . . ?
O2B C18B H18B 108.0 . . ?
O2B C18B C19 111.3(9) . . ?
N6B C18B H18B 108.0 . . ?
N6B C18B C19 107.1(10) . . ?
C19 C18B H18B 108.0 . . ?
N4 C19 N6 124.5(7) . . ?
N4 C19 C18B 111.7(6) . . ?
N4 C19 C20 122.3(5) . . ?
N6 C19 C20 112.7(7) . . ?
C20 C19 C18B 125.5(7) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 118.9(6) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.3(6) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(6) . . ?
C23 C22 H22 120.3 . . ?
N4 C23 C22 122.1(6) . . ?
N4 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2B C24B H24D 109.5 . . ?
O2B C24B H24E 109.5 . . ?
O2B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 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
Cu1 O1 2.433(6) 3_566 ?
Cu1 O1 2.433(6) . ?
Cu1 O1B 2.386(6) . ?
Cu1 O1B 2.386(6) 3_566 ?
Cu1 N1 2.015(4) 3_566 ?
Cu1 N1 2.015(4) . ?
Cu1 N2 2.022(4) . ?
Cu1 N2 2.022(4) 3_566 ?
Cu2 O2 2.367(6) 3_656 ?
Cu2 O2 2.367(6) . ?
Cu2 O2B 2.422(7) . ?
Cu2 O2B 2.422(6) 3_656 ?
Cu2 N4 2.020(4) . ?
Cu2 N4 2.020(4) 3_656 ?
Cu2 N5 2.011(4) . ?
Cu2 N5 2.011(4) 3_656 ?
Cl1 O3 1.444(4) . ?
Cl1 O4 1.438(4) . ?
Cl1 O5 1.429(4) . ?
Cl1 O6 1.427(4) . ?
Cl2 O7 1.407(6) . ?
Cl2 O8 1.433(4) . ?
Cl2 O9 1.435(6) . ?
Cl2 O10 1.365(6) . ?
O1 C6B 1.439(13) . ?
O1 C12B 1.372(8) . ?
O1B C6 1.369(13) . ?
O1B C12 1.450(8) . ?
O2 C18 1.455(14) . ?
O2 C24 1.411(8) . ?
O2B C18B 1.375(15) . ?
O2B C24B 1.422(8) . ?
N1 C1 1.363(8) . ?
N1 C5 1.330(7) . ?
N2 C7 1.339(7) . ?
N2 C11 1.346(7) . ?
N3 H3 0.8800 . ?
N3 C5 1.498(10) . ?
N3 C6B 1.398(15) . ?
N3B H3B 0.8800 . ?
N3B C6 1.488(15) . ?
N3B C7 1.383(10) . ?
N4 C19 1.344(6) . ?
N4 C23 1.350(7) . ?
N5 C13 1.353(7) . ?
N5 C17 1.349(7) . ?
N6 H6A 0.8800 . ?
N6 C18 1.372(17) . ?
N6 C19 1.384(14) . ?
N6B H6BA 0.8800 . ?
N6B C17 1.380(9) . ?
N6B C18B 1.471(16) . ?
C1 H1 0.9500 . ?
C1 C2 1.361(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(9) . ?
C3 H3A 0.9500 . ?
C3 C4 1.388(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(7) . ?
C5 C6 1.470(13) . ?
C6 H6 1.0000 . ?
C6B H6B 1.0000 . ?
C6B C7 1.596(12) . ?
C7 C8 1.383(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.366(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(9) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.359(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.359(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(8) . ?
C17 C18 1.606(12) . ?
C18 H18 1.0000 . ?
C18B H18B 1.0000 . ?
C18B C19 1.547(14) . ?
C19 C20 1.389(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.363(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(10) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
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
Cu1 O1 C6B N3 75.3(8) . . . . ?
Cu1 O1 C6B C7 -43.5(8) . . . . ?
Cu1 O1B C6 N3B -72.8(9) . . . . ?
Cu1 O1B C6 C5 48.6(9) . . . . ?
Cu1 N1 C1 C2 175.2(4) . . . . ?
Cu1 N1 C5 N3 19.1(8) . . . . ?
Cu1 N1 C5 C4 -173.0(4) . . . . ?
Cu1 N1 C5 C6 -1.0(8) . . . . ?
Cu1 N2 C7 N3B -11.2(10) . . . . ?
Cu1 N2 C7 C6B 18.8(8) . . . . ?
Cu1 N2 C7 C8 -177.0(5) . . . . ?
Cu1 N2 C11 C10 176.8(5) . . . . ?
Cu2 O2 C18 N6 -74.1(10) . . . . ?
Cu2 O2 C18 C17 45.8(7) . . . . ?
Cu2 O2B C18B N6B 74.1(10) . . . . ?
Cu2 O2B C18B C19 -47.2(9) . . . . ?
Cu2 N4 C19 N6 -9.5(9) . . . . ?
Cu2 N4 C19 C18B 6.4(8) . . . . ?
Cu2 N4 C19 C20 179.3(4) . . . . ?
Cu2 N4 C23 C22 179.0(4) . . . . ?
Cu2 N5 C13 C14 -174.8(4) . . . . ?
Cu2 N5 C17 N6B 5.5(10) . . . . ?
Cu2 N5 C17 C16 174.8(4) . . . . ?
Cu2 N5 C17 C18 -16.8(7) . . . . ?
O1 C6B C7 N2 23.9(10) . . . . ?
O1 C6B C7 C8 -139.6(8) . . . . ?
O2B C18B C19 N4 33.7(11) . . . . ?
O2B C18B C19 C20 -138.9(8) . . . . ?
N1 C1 C2 C3 -1.5(9) . . . . ?
N1 C5 C6 O1B -37.4(11) . . . . ?
N1 C5 C6 N3B 87.7(8) . . . . ?
N2 C7 C8 C9 0.4(10) . . . . ?
N3 C6B C7 N2 -94.3(8) . . . . ?
N3 C6B C7 C8 102.3(9) . . . . ?
N3B C7 C8 C9 -167.5(7) . . . . ?
N4 C19 C20 C21 1.9(8) . . . . ?
N5 C13 C14 C15 0.0(9) . . . . ?
N5 C17 C18 O2 -26.1(9) . . . . ?
N5 C17 C18 N6 93.3(9) . . . . ?
N6 C19 C20 C21 -170.2(7) . . . . ?
N6B C18B C19 N4 -91.7(9) . . . . ?
N6B C18B C19 C20 95.7(10) . . . . ?
C1 N1 C5 N3 -165.6(6) . . . . ?
C1 N1 C5 C4 2.3(8) . . . . ?
C1 N1 C5 C6 174.4(7) . . . . ?
C1 C2 C3 C4 1.5(9) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 N1 -2.3(8) . . . . ?
C3 C4 C5 N3 166.8(6) . . . . ?
C3 C4 C5 C6 -172.9(8) . . . . ?
C4 C5 C6 O1B 134.2(8) . . . . ?
C4 C5 C6 N3B -100.7(9) . . . . ?
C5 N1 C1 C2 -0.3(8) . . . . ?
C5 N3 C6B O1 -61.6(13) . . . . ?
C5 N3 C6B C7 59.7(12) . . . . ?
C6 N3B C7 N2 6.6(14) . . . . ?
C6 N3B C7 C8 173.8(9) . . . . ?
C6B N3 C5 N1 1.3(14) . . . . ?
C6B N3 C5 C4 -167.5(9) . . . . ?
C6B C7 C8 C9 161.9(7) . . . . ?
C7 N2 C11 C10 -0.9(8) . . . . ?
C7 N3B C6 O1B 49.2(14) . . . . ?
C7 N3B C6 C5 -75.9(11) . . . . ?
C7 C8 C9 C10 -1.1(10) . . . . ?
C8 C9 C10 C11 0.8(9) . . . . ?
C9 C10 C11 N2 0.2(9) . . . . ?
C11 N2 C7 N3B 166.4(7) . . . . ?
C11 N2 C7 C6B -163.6(6) . . . . ?
C11 N2 C7 C8 0.6(9) . . . . ?
C12 O1B C6 N3B 77.8(11) . . . . ?
C12 O1B C6 C5 -160.8(7) . . . . ?
C12B O1 C6B N3 -73.3(9) . . . . ?
C12B O1 C6B C7 167.9(6) . . . . ?
C13 N5 C17 N6B -170.1(7) . . . . ?
C13 N5 C17 C16 -0.7(9) . . . . ?
C13 N5 C17 C18 167.7(6) . . . . ?
C13 C14 C15 C16 -1.7(9) . . . . ?
C14 C15 C16 C17 2.1(10) . . . . ?
C15 C16 C17 N5 -0.9(10) . . . . ?
C15 C16 C17 N6B 170.2(6) . . . . ?
C15 C16 C17 C18 -165.8(8) . . . . ?
C16 C17 C18 O2 140.5(8) . . . . ?
C16 C17 C18 N6 -100.1(11) . . . . ?
C17 N5 C13 C14 1.2(8) . . . . ?
C17 N6B C18B O2B -56.0(14) . . . . ?
C17 N6B C18B C19 67.6(12) . . . . ?
C18 N6 C19 N4 -10.9(17) . . . . ?
C18 N6 C19 C20 161.0(11) . . . . ?
C18B N6B C17 N5 3.0(13) . . . . ?
C18B N6B C17 C16 -167.3(9) . . . . ?
C18B C19 C20 C21 173.7(8) . . . . ?
C19 N4 C23 C22 -1.0(8) . . . . ?
C19 N6 C18 O2 65.5(16) . . . . ?
C19 N6 C18 C17 -57.7(15) . . . . ?
C19 C20 C21 C22 -1.4(9) . . . . ?
C20 C21 C22 C23 -0.1(10) . . . . ?
C21 C22 C23 N4 1.4(9) . . . . ?
C23 N4 C19 N6 170.5(8) . . . . ?
C23 N4 C19 C18B -173.5(7) . . . . ?
C23 N4 C19 C20 -0.7(8) . . . . ?
C24 O2 C18 N6 76.7(11) . . . . ?
C24 O2 C18 C17 -163.4(6) . . . . ?
C24B O2B C18B N6B -77.1(12) . . . . ?
C24B O2B C18B C19 161.5(7) . . . . ?
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
1.9983 -0.9973 2.0046 -0.0302 -0.0766 0.4080
1.0012 -2.0032 -0.9998 0.1375 -0.1802 0.0190
-1.0012 2.0032 0.9998 -0.1375 0.1802 -0.0190
0.9976 1.0048 2.0029 -0.0847 0.0939 0.2961
1.9988 -0.9984 1.0031 0.0528 -0.0864 0.3151
1.0005 -1.0016 -1.0004 0.1465 -0.0986 0.0184
-1.0005 1.0016 1.0004 -0.1465 0.0986 -0.0184
2.0003 -1.0016 -2.0014 0.3019 -0.1155 0.0363
0.9993 0.0011 0.0005 0.0724 -0.0072 0.1108
0.9988 0.0022 1.0020 -0.0106 0.0025 0.2037
-0.0005 0.0011 1.0015 -0.0830 0.0097 0.0929
1.9989 1.0015 -2.0026 0.3199 0.0478 0.0351
-1.9989 -1.0015 2.0026 -0.3199 -0.0478 -0.0351
-0.2176 -12.1871 0.0487 -0.1290 -0.9916 -0.0141
-3.4099 -10.3960 3.2055 -0.6060 -0.7919 -0.0756
0.3487 12.1771 0.0686 0.1286 0.9909 0.0395
-0.9988 -0.0022 -1.0020 0.0106 -0.0025 -0.2037
