data_71-a-100k-mo
_audit_creation_date               2021-04-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number             2013-4
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety           'C22 H46 Cu5 I7 N4'
_chemical_formula_sum              'C22 H46 Cu5 I7 N4'
_chemical_formula_weight           1572.63
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
_chemical_oxdiff_formula           C20H20N2Cu1I2
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'trigonal'
_space_group_IT_number             154
_space_group_name_H-M_alt          'P 32 2 1'
_space_group_name_Hall             'P 32 2"'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z+2/3'
 '-x+y, -x, z+1/3'
 'y, x, -z'
 'x-y, -y, -z+1/3'
 '-x, -x+y, -z+2/3'

_cell_length_a                     12.1489(5)
_cell_length_b                     12.1489(5)
_cell_length_c                     22.9488(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       2933.4(3)
_cell_formula_units_Z              3
_cell_measurement_reflns_used      6608
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        29.2740
_cell_measurement_theta_min        3.7860
_shelx_estimated_absorpt_T_max     0.290
_shelx_estimated_absorpt_T_min     0.233
_exptl_absorpt_coefficient_mu      8.220
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.56546
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      2.671
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2166
_exptl_crystal_size_max            0.25
_exptl_crystal_size_mid            0.22
_exptl_crystal_size_min            0.2
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0437
_diffrn_reflns_av_unetI/netI       0.0565
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.910
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         29
_diffrn_reflns_limit_l_min         -31
_diffrn_reflns_number              11545
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.852
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           29.677
_diffrn_reflns_theta_min           3.354
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2169
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.910
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -14.00  12.00   1.00    5.00    --  -10.30 -38.00 -90.00   26
  2  \w    -20.00  31.00   1.00    5.00    --  -10.30 -99.00 -30.00   51
  3  \w     10.00  52.00   1.00    5.00    --   12.02 -99.00 -60.00   42
  4  \w     -7.00  20.00   1.00    5.00    --   12.02 -99.00  30.00   27
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method         '\w scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0079217000
_diffrn_orient_matrix_UB_12        0.0031528000
_diffrn_orient_matrix_UB_13        0.0306821000
_diffrn_orient_matrix_UB_21        -0.0652417000
_diffrn_orient_matrix_UB_22        -0.0195146000
_diffrn_orient_matrix_UB_23        0.0036265000
_diffrn_orient_matrix_UB_31        -0.0151094000
_diffrn_orient_matrix_UB_32        -0.0644457000
_diffrn_orient_matrix_UB_33        0.0004030000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage           0.658
_reflns_Friedel_fraction_full      0.993
_reflns_Friedel_fraction_max       0.777
_reflns_number_gt                  4570
_reflns_number_total               4716
_reflns_odcompleteness_completeness  99.57
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       26.32
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2\s(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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      ?
_refine_diff_density_max           1.109
_refine_diff_density_min           -1.095
_refine_diff_density_rms           0.196
_refine_ls_abs_structure_details
;
 Flack x determined using 1718 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack     0.04(3)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.137
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       175
_refine_ls_number_reflns           4716
_refine_ls_number_restraints       12
_refine_ls_R_factor_all            0.0362
_refine_ls_R_factor_gt             0.0346
_refine_ls_restrained_S_all        1.137
_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/[\s^2^(Fo^2^)+(0.0075P)^2^+4.4670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0637
_refine_ls_wR_factor_ref           0.0647
_refine_special_details
;
 ?
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C5(H5A,H5B), C4(H4A,H4B), C1(H1A,H1B), C6(H6A,H6B),
 C9(H9A,H9B), C10(H10A,H10B)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
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
 I3 I 0.51760(6) 0.39299(6) 0.41875(2) 0.01365(13) Uani 1 1 d . . . . .
 I2 I 0.70268(5) 0.41062(6) 0.58970(2) 0.01266(13) Uani 1 1 d . . . . .
 I1 I 0.29861(6) 0.12535(6) 0.55468(2) 0.01745(14) Uani 1 1 d . . . . .
 I4 I 0.74877(8) 0.74877(8) 0.5000 0.0230(2) Uani 1 2 d S T P . .
 Cu1 Cu 0.46106(11) 0.34051(10) 0.60087(4) 0.0126(2) Uani 1 1 d . . . . .
 Cu2 Cu 0.33551(14) 0.33551(14) 0.5000 0.0174(4) Uani 1 2 d S T P . .
 Cu3 Cu 0.61560(13) 0.50331(12) 0.51777(5) 0.0239(3) Uani 1 1 d . . . . .
 N1 N 0.4414(7) 0.3210(7) 0.6935(3) 0.0098(15) Uani 1 1 d . . . . .
 C3 C 0.3095(8) 0.2824(10) 0.7091(3) 0.015(2) Uani 1 1 d . . . . .
 H3A H 0.2518 0.2056 0.6881 0.018 Uiso 1 1 calc R . . . .
 H3B H 0.2914 0.3487 0.6978 0.018 Uiso 1 1 calc R . . . .
 N2 N 0.4138(7) 0.3047(6) 0.8056(3) 0.0080(15) Uani 1 1 d . . . . .
 C2 C 0.4734(9) 0.2274(8) 0.7172(3) 0.0146(19) Uani 1 1 d . U . . .
 H2A H 0.5566 0.2469 0.7033 0.017 Uiso 1 1 calc R . . . .
 H2B H 0.4118 0.1431 0.7036 0.017 Uiso 1 1 calc R . . . .
 C5 C 0.4734(9) 0.2298(9) 0.7853(3) 0.0141(18) Uani 1 1 d . . . . .
 H5A H 0.4260 0.1437 0.8003 0.017 Uiso 1 1 calc R . . . .
 H5B H 0.5599 0.2682 0.7997 0.017 Uiso 1 1 calc R . . . .
 C4 C 0.2876(8) 0.2580(9) 0.7753(3) 0.0108(18) Uani 1 1 d . U . . .
 H4A H 0.2459 0.3022 0.7906 0.013 Uiso 1 1 calc R . . . .
 H4B H 0.2331 0.1678 0.7824 0.013 Uiso 1 1 calc R . . . .
 C1 C 0.5273(9) 0.4444(8) 0.7205(3) 0.0115(18) Uani 1 1 d . . . . .
 H1A H 0.5158 0.5098 0.7022 0.014 Uiso 1 1 calc R . . . .
 H1B H 0.6147 0.4654 0.7144 0.014 Uiso 1 1 calc R . . . .
 C11 C 0.2062(11) 0.0011(11) 0.9728(5) 0.037(3) Uani 1 1 d . . . . .
 H11A H 0.2010 -0.0593 0.9444 0.055 Uiso 1 1 calc GR . . . .
 H11B H 0.1262 -0.0011 0.9749 0.055 Uiso 1 1 calc GR . . . .
 H11C H 0.2260 -0.0199 1.0102 0.055 Uiso 1 1 calc GR . . . .
 C6 C 0.5006(9) 0.4411(8) 0.7875(3) 0.0137(19) Uani 1 1 d . . . . .
 H6A H 0.5798 0.4767 0.8090 0.016 Uiso 1 1 calc R . . . .
 H6B H 0.4608 0.4914 0.7959 0.016 Uiso 1 1 calc R . . . .
 C9 C 0.2941(10) 0.1658(9) 0.8921(4) 0.021(2) Uani 1 1 d . . . . .
 H9A H 0.2938 0.1021 0.8665 0.026 Uiso 1 1 calc R . . . .
 H9B H 0.2125 0.1613 0.8884 0.026 Uiso 1 1 calc R . . . .
 C7 C 0.3984(10) 0.2967(9) 0.8728(3) 0.017(2) Uani 1 1 d . . . . .
 H7 H 0.4782 0.3080 0.8889 0.021 Uiso 1 1 calc R . . . .
 C8 C 0.3813(11) 0.4029(10) 0.8979(4) 0.025(2) Uani 1 1 d . . . . .
 H8A H 0.4601 0.4818 0.8953 0.037 Uiso 1 1 calc GR . . . .
 H8B H 0.3558 0.3848 0.9379 0.037 Uiso 1 1 calc GR . . . .
 H8C H 0.3171 0.4092 0.8762 0.037 Uiso 1 1 calc GR . . . .
 C10 C 0.3108(11) 0.1350(10) 0.9551(4) 0.029(2) Uani 1 1 d . . . . .
 H10A H 0.3086 0.1970 0.9810 0.035 Uiso 1 1 calc R . . . .
 H10B H 0.3931 0.1411 0.9592 0.035 Uiso 1 1 calc R . . . .

loop_
  _atom_site_aniso_label
  _atom_site_aniso_U_11
  _atom_site_aniso_U_22
  _atom_site_aniso_U_33
  _atom_site_aniso_U_23
  _atom_site_aniso_U_13
  _atom_site_aniso_U_12
 I3 0.0194(3) 0.0213(3) 0.0061(2) 0.0003(2) 0.0005(2) 0.0146(3)
 I2 0.0132(3) 0.0190(3) 0.0083(2) 0.0005(2) 0.0000(2) 0.0100(3)
 I1 0.0243(4) 0.0117(3) 0.0119(3) -0.0014(2) -0.0025(2) 0.0057(3)
 I4 0.0168(4) 0.0168(4) 0.0367(5) 0.00576(19) -0.00576(19) 0.0094(4)
 Cu1 0.0143(6) 0.0167(6) 0.0062(4) -0.0004(4) 0.0001(4) 0.0074(5)
 Cu2 0.0222(7) 0.0222(7) 0.0102(7) 0.0008(3) -0.0008(3) 0.0129(8)
 Cu3 0.0282(8) 0.0219(7) 0.0219(6) 0.0063(5) -0.0049(5) 0.0127(6)
 N1 0.010(4) 0.011(4) 0.007(3) -0.004(3) -0.003(3) 0.004(3)
 C3 0.012(5) 0.024(5) 0.009(4) -0.003(4) -0.003(3) 0.009(4)
 N2 0.012(4) 0.008(4) 0.004(3) 0.000(3) -0.003(3) 0.004(3)
 C2 0.023(4) 0.012(4) 0.008(3) -0.001(3) 0.003(3) 0.009(3)
 C5 0.020(5) 0.011(5) 0.013(4) 0.000(3) 0.001(4) 0.010(4)
 C4 0.013(4) 0.014(4) 0.005(3) -0.003(3) -0.001(3) 0.007(3)
 C1 0.016(5) 0.007(4) 0.010(4) 0.004(3) 0.006(3) 0.006(4)
 C11 0.047(8) 0.030(7) 0.027(6) 0.011(5) 0.009(5) 0.013(6)
 C6 0.014(5) 0.009(4) 0.011(4) 0.002(3) -0.004(3) 0.000(4)
 C9 0.030(6) 0.024(6) 0.010(4) 0.004(4) 0.006(4) 0.014(5)
 C7 0.023(6) 0.015(5) 0.008(4) 0.004(3) 0.001(4) 0.005(4)
 C8 0.038(6) 0.026(6) 0.011(4) 0.006(4) 0.010(4) 0.016(5)
 C10 0.039(7) 0.026(6) 0.013(4) 0.003(4) -0.001(4) 0.011(5)

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 I3 Cu1 2.7009(13) 4_556 ?
 I3 Cu2 2.7043(11) . ?
 I3 Cu3 2.6042(13) . ?
 I2 Cu1 2.6283(13) . ?
 I2 Cu3 2.5106(12) . ?
 I1 Cu1 2.5870(12) . ?
 I1 Cu2 2.6739(11) . ?
 I4 Cu3 2.6176(15) 4_556 ?
 I4 Cu3 2.6176(15) . ?
 Cu1 I3 2.7009(13) 4_556 ?
 Cu1 Cu2 2.7561(11) . ?
 Cu1 Cu3 2.7129(16) . ?
 Cu1 N1 2.139(6) . ?
 Cu2 I3 2.7044(11) 4_556 ?
 Cu2 I1 2.6738(11) 4_556 ?
 Cu2 Cu1 2.7560(11) 4_556 ?
 Cu2 Cu3 2.994(2) 4_556 ?
 Cu2 Cu3 2.994(2) . ?
 Cu3 Cu3 2.500(2) 4_556 ?
 N1 C3 1.472(11) . ?
 N1 C2 1.476(11) . ?
 N1 C1 1.469(11) . ?
 C3 H3A 0.9700 . ?
 C3 H3B 0.9700 . ?
 C3 C4 1.544(10) . ?
 N2 C5 1.493(11) . ?
 N2 C4 1.512(11) . ?
 N2 C6 1.511(11) . ?
 N2 C7 1.552(10) . ?
 C2 H2A 0.9700 . ?
 C2 H2B 0.9700 . ?
 C2 C5 1.564(11) . ?
 C5 H5A 0.9700 . ?
 C5 H5B 0.9700 . ?
 C4 H4A 0.9700 . ?
 C4 H4B 0.9700 . ?
 C1 H1A 0.9700 . ?
 C1 H1B 0.9700 . ?
 C1 C6 1.566(11) . ?
 C11 H11A 0.9600 . ?
 C11 H11B 0.9600 . ?
 C11 H11C 0.9600 . ?
 C11 C10 1.536(14) . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C9 H9A 0.9700 . ?
 C9 H9B 0.9700 . ?
 C9 C7 1.522(13) . ?
 C9 C10 1.532(12) . ?
 C7 H7 0.9800 . ?
 C7 C8 1.519(13) . ?
 C8 H8A 0.9600 . ?
 C8 H8B 0.9600 . ?
 C8 H8C 0.9600 . ?
 C10 H10A 0.9700 . ?
 C10 H10B 0.9700 . ?

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
 Cu1 I3 Cu2 61.31(2) 4_556 . ?
 Cu3 I3 Cu1 102.54(4) . 4_556 ?
 Cu3 I3 Cu2 68.64(4) . . ?
 Cu3 I2 Cu1 63.68(4) . . ?
 Cu1 I1 Cu2 63.16(4) . . ?
 Cu3 I4 Cu3 57.04(6) 4_556 . ?
 I3 Cu1 Cu2 59.41(3) 4_556 . ?
 I3 Cu1 Cu3 71.21(4) 4_556 . ?
 I2 Cu1 I3 117.57(4) . 4_556 ?
 I2 Cu1 Cu2 116.19(4) . . ?
 I2 Cu1 Cu3 56.05(4) . . ?
 I1 Cu1 I3 110.72(4) . 4_556 ?
 I1 Cu1 I2 116.85(5) . . ?
 I1 Cu1 Cu2 59.96(4) . . ?
 I1 Cu1 Cu3 110.42(5) . . ?
 Cu3 Cu1 Cu2 66.38(5) . . ?
 N1 Cu1 I3 101.1(2) . 4_556 ?
 N1 Cu1 I2 100.2(2) . . ?
 N1 Cu1 I1 108.0(2) . . ?
 N1 Cu1 Cu2 143.4(2) . . ?
 N1 Cu1 Cu3 141.0(2) . . ?
 I3 Cu2 I3 114.89(7) . 4_556 ?
 I3 Cu2 Cu1 101.60(4) 4_556 4_556 ?
 I3 Cu2 Cu1 59.28(3) 4_556 . ?
 I3 Cu2 Cu1 101.60(4) . . ?
 I3 Cu2 Cu1 59.28(3) . 4_556 ?
 I3 Cu2 Cu3 66.94(4) . 4_556 ?
 I3 Cu2 Cu3 54.10(4) . . ?
 I3 Cu2 Cu3 54.10(4) 4_556 4_556 ?
 I3 Cu2 Cu3 66.94(4) 4_556 . ?
 I1 Cu2 I3 107.163(18) 4_556 4_556 ?
 I1 Cu2 I3 107.999(17) 4_556 . ?
 I1 Cu2 I3 107.998(17) . 4_556 ?
 I1 Cu2 I3 107.162(18) . . ?
 I1 Cu2 I1 111.71(7) 4_556 . ?
 I1 Cu2 Cu1 150.39(4) 4_556 . ?
 I1 Cu2 Cu1 56.88(3) 4_556 4_556 ?
 I1 Cu2 Cu1 150.39(4) . 4_556 ?
 I1 Cu2 Cu1 56.88(3) . . ?
 I1 Cu2 Cu3 100.20(3) 4_556 4_556 ?
 I1 Cu2 Cu3 147.45(5) 4_556 . ?
 I1 Cu2 Cu3 100.20(3) . . ?
 I1 Cu2 Cu3 147.45(5) . 4_556 ?
 Cu1 Cu2 Cu1 146.56(8) 4_556 . ?
 Cu1 Cu2 Cu3 56.12(4) . . ?
 Cu1 Cu2 Cu3 91.98(5) 4_556 . ?
 Cu1 Cu2 Cu3 56.12(4) 4_556 4_556 ?
 Cu1 Cu2 Cu3 91.98(5) . 4_556 ?
 Cu3 Cu2 Cu3 49.34(5) . 4_556 ?
 I3 Cu3 I4 108.27(4) . . ?
 I3 Cu3 Cu1 105.46(5) . . ?
 I3 Cu3 Cu2 57.26(3) . . ?
 I2 Cu3 I3 121.98(5) . . ?
 I2 Cu3 I4 117.02(5) . . ?
 I2 Cu3 Cu1 60.27(4) . . ?
 I2 Cu3 Cu2 111.99(5) . . ?
 I4 Cu3 Cu1 138.45(6) . . ?
 I4 Cu3 Cu2 126.81(5) . . ?
 Cu1 Cu3 Cu2 57.50(4) . . ?
 Cu3 Cu3 I3 76.25(5) 4_556 . ?
 Cu3 Cu3 I2 157.92(8) 4_556 . ?
 Cu3 Cu3 I4 61.48(3) 4_556 . ?
 Cu3 Cu3 Cu1 105.05(6) 4_556 . ?
 Cu3 Cu3 Cu2 65.33(3) 4_556 . ?
 C3 N1 Cu1 108.7(5) . . ?
 C3 N1 C2 109.2(7) . . ?
 C2 N1 Cu1 113.2(5) . . ?
 C1 N1 Cu1 108.9(5) . . ?
 C1 N1 C3 109.1(7) . . ?
 C1 N1 C2 107.7(7) . . ?
 N1 C3 H3A 109.5 . . ?
 N1 C3 H3B 109.5 . . ?
 N1 C3 C4 110.9(7) . . ?
 H3A C3 H3B 108.0 . . ?
 C4 C3 H3A 109.5 . . ?
 C4 C3 H3B 109.5 . . ?
 C5 N2 C4 109.8(6) . . ?
 C5 N2 C6 107.3(6) . . ?
 C5 N2 C7 110.5(6) . . ?
 C4 N2 C7 111.5(6) . . ?
 C6 N2 C4 107.8(6) . . ?
 C6 N2 C7 109.8(6) . . ?
 N1 C2 H2A 109.5 . . ?
 N1 C2 H2B 109.5 . . ?
 N1 C2 C5 110.6(7) . . ?
 H2A C2 H2B 108.1 . . ?
 C5 C2 H2A 109.5 . . ?
 C5 C2 H2B 109.5 . . ?
 N2 C5 C2 109.1(7) . . ?
 N2 C5 H5A 109.9 . . ?
 N2 C5 H5B 109.9 . . ?
 C2 C5 H5A 109.9 . . ?
 C2 C5 H5B 109.9 . . ?
 H5A C5 H5B 108.3 . . ?
 C3 C4 H4A 109.8 . . ?
 C3 C4 H4B 109.8 . . ?
 N2 C4 C3 109.6(7) . . ?
 N2 C4 H4A 109.8 . . ?
 N2 C4 H4B 109.8 . . ?
 H4A C4 H4B 108.2 . . ?
 N1 C1 H1A 109.5 . . ?
 N1 C1 H1B 109.5 . . ?
 N1 C1 C6 110.9(7) . . ?
 H1A C1 H1B 108.1 . . ?
 C6 C1 H1A 109.5 . . ?
 C6 C1 H1B 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C10 C11 H11A 109.5 . . ?
 C10 C11 H11B 109.5 . . ?
 C10 C11 H11C 109.5 . . ?
 N2 C6 C1 108.6(6) . . ?
 N2 C6 H6A 110.0 . . ?
 N2 C6 H6B 110.0 . . ?
 C1 C6 H6A 110.0 . . ?
 C1 C6 H6B 110.0 . . ?
 H6A C6 H6B 108.3 . . ?
 H9A C9 H9B 107.8 . . ?
 C7 C9 H9A 109.0 . . ?
 C7 C9 H9B 109.0 . . ?
 C7 C9 C10 112.7(8) . . ?
 C10 C9 H9A 109.0 . . ?
 C10 C9 H9B 109.0 . . ?
 N2 C7 H7 106.6 . . ?
 C9 C7 N2 111.5(7) . . ?
 C9 C7 H7 106.6 . . ?
 C8 C7 N2 112.7(7) . . ?
 C8 C7 C9 112.4(8) . . ?
 C8 C7 H7 106.6 . . ?
 C7 C8 H8A 109.5 . . ?
 C7 C8 H8B 109.5 . . ?
 C7 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C11 C10 H10A 109.3 . . ?
 C11 C10 H10B 109.3 . . ?
 C9 C10 C11 111.6(9) . . ?
 C9 C10 H10A 109.3 . . ?
 C9 C10 H10B 109.3 . . ?
 H10A C10 H10B 108.0 . . ?

loop_
  _refln_index_h
  _refln_index_k
  _refln_index_l
  _refln_F_squared_meas
  _refln_F_squared_sigma
 0 0 4 4.7 1.54
 0 0 -4 10 1.8
 0 0 5 10.38 2.31
 0 0 -5 23.96 3.48
 0 0 6 8544.61 273.94
 0 0 -6 9187.83 275.52
 0 0 7 5.53 2.05
 0 0 8 10.75 2.32
 0 0 9 610.65 25.29
 0 0 10 5.16 1.76
 0 0 -10 15.4 2.99
 0 0 11 31.33 5.14
 0 0 -11 37.44 5.42
 0 0 12 3919.52 130.26
 0 0 -12 4007.18 130.56
 0 0 13 10.7 2.82
 0 0 -13 25.9 4.63
 0 0 14 9.83 2.73
 0 0 -14 3.33 1.84
 0 0 15 85.64 8.43
 0 0 -15 91.86 8.49
 0 0 -16 14.4 3.34
 0 0 -17 10.8 2.88
 0 0 -18 13.92 3.09
 0 0 -19 7.64 2.33
 0 0 -20 56.66 7.09
 0 0 -21 2201.62 78.2
 0 0 -22 43.87 5.88
 0 0 -23 3.84 2.51
 0 0 -24 566.41 46.62
 0 0 -25 26.4 9.35
 0 0 -26 42.18 12.51
 0 0 -27 917.22 66.26
 0 0 -28 8.01 5.2
 0 0 -29 0.21 5.05
 0 0 -30 653.04 57.94
 0 -1 -31 25.62 11.67
 -1 1 -30 852.7 68.82
 0 -1 -30 919.21 68.06
 1 0 -30 882.92 69.68
 -1 1 -29 18.21 7.66
 0 -1 -29 30.92 11.45
 1 0 -29 40.64 14.21
 1 0 -28 128.43 23.1
 0 -1 -28 116.35 21.33
 -1 1 -28 89.69 19.18
 -1 1 -27 80.19 17.78
 1 0 -27 134.02 23.04
 0 -1 -27 114.99 20.57
 0 -1 -26 89.17 18.02
 -1 1 -26 73.11 16.44
 -1 1 -25 71.87 17
 0 -1 -25 100.41 18.59
 0 -1 -24 1704.87 90.01
 -1 1 -24 1767.69 95.15
 -1 1 -23 41.8 12.35
 0 -1 -23 50.11 12.07
 -1 1 -22 296.47 31.84
 0 -1 -22 319.75 30.97
 1 0 -22 296.76 20.5
 0 -1 -21 141.07 19.81
 -1 1 -21 132.57 20.68
 1 0 -21 128.43 12.87
 -1 1 -20 364.35 33.63
 1 0 -20 322.78 21.76
 -1 1 -20 337.24 20.26
 -1 1 -19 737.58 49.03
 1 0 -19 633.28 33.48
 1 -1 19 646.32 34.78
 -1 1 -19 657.62 31.5
 -1 1 -18 3528.25 136.73
 1 0 -18 3230.8 115.83
 1 -1 18 3114.45 116.16
 0 1 18 3286.04 109.26
 -1 1 -18 3199.78 111.96
 1 -1 17 66.49 9.45
 -1 1 -17 49.81 13.22
 1 0 -17 33.03 7.15
 -1 1 -17 59.63 8.26
 0 1 17 62.86 7.42
 1 -1 16 83.3 9.94
 0 1 16 87.38 7.86
 -1 1 -16 76.37 8.47
 0 -1 -16 82.55 5.54
 1 -1 15 224.66 17.35
 0 1 15 243.88 14.3
 -1 1 -15 236.31 15.85
 0 -1 -15 246.11 11.28
 1 0 -14 53.9 7.17
 1 -1 14 54.97 7.96
 0 1 14 56.68 6.26
 0 -1 -14 83.13 5.54
 -1 1 -14 79.89 8.52
 1 0 -13 4287.71 135.63
 0 1 13 4046.95 133.42
 1 -1 13 3981.66 139.21
 -1 1 -13 3920.32 135.74
 0 -1 -13 4121.02 128.9
 1 -1 12 3778.23 130.11
 0 1 12 3729 124.01
 1 0 -12 3971.72 125.49
 0 -1 -12 3805.43 119.68
 -1 1 -12 3663.91 126.47
 1 -1 11 822.55 37.72
 0 1 11 843.91 33.42
 1 0 -11 847.49 33.59
 0 -1 -11 877.1 29.67
 -1 1 -11 823.46 35.16
 0 1 10 4444.68 144.97
 1 0 -10 4719.61 144.88
 1 -1 10 4396.99 149.84
 -1 1 -10 4359.47 146.68
 0 1 9 73.16 6.31
 1 0 -9 51.56 5.06
 1 -1 9 51.85 6.99
 -1 1 -9 71.41 7.09
 -1 1 -8 632.67 28.94
 1 0 -8 611.78 23.45
 1 -1 8 577.3 27.24
 -1 1 -8 538.29 24.72
 -1 1 -7 31.81 5.14
 1 0 -7 36.56 3.68
 1 -1 7 31.26 4.77
 -1 1 -7 31.38 4.22
 1 -1 6 1867.58 68.61
 -1 1 -6 2039.33 69.89
 1 -1 6 2139.69 67.34
 -1 1 -6 1792.69 65.92
 1 -1 5 1338.64 49.99
 -1 1 -5 1391.76 50.61
 -1 1 -5 1248.85 47.52
 -1 1 -4 10.7 2.64
 1 -1 4 16.06 2.97
 1 -1 4 18.38 2.72
 -1 1 -4 9.8 1.98
 1 0 4 65.21 6.14
 -1 0 -4 61.11 5.97
 0 1 -4 46.48 4.66
 -1 0 -5 2374.6 83.2
 0 1 -5 2449.67 80.8
 -1 0 -6 1925.22 72.71
 0 1 -6 1973.64 69.62
 1 0 6 2105.49 65.76
 0 1 -7 2187.35 76.24
 -1 0 -7 2179.52 80.61
 1 0 7 2261.09 72.04
 -1 0 -8 2405.7 86.29
 1 0 8 2317.91 83.32
 0 1 -8 2427.19 80.74
 0 -1 8 2215.94 80.07
 0 1 -9 1639.54 58.98
 1 0 9 1558.33 60.72
 -1 0 -9 1595.04 64.78
 1 0 10 1467.72 58.17
 0 1 -10 1534.89 56.92
 0 1 -10 1487.32 58.49
 -1 0 -10 1587.56 64.46
 0 1 -11 3956.66 130.41
 1 0 11 3782.26 130.85
 0 1 -11 3742.47 131.22
 -1 0 -11 4012.7 139.09
 0 1 -12 45.12 6.84
 1 0 12 30.55 5.58
 0 1 -12 47.72 7.39
 -1 0 -12 46.8 11.39
 1 0 13 1204.94 50.24
 0 1 -13 1192.5 50.71
 0 1 -13 1293.45 51.4
 1 0 14 41.04 6.62
 0 1 -14 46.18 7.38
 0 1 -14 29.34 6.29
 1 0 15 1132.77 48.68
 -1 0 -15 1276.79 60.68
 0 1 -15 1138.58 50.8
 0 1 -15 1170.42 50.05
 1 0 16 14.07 5.66
 0 1 -16 27.01 6.34
 1 0 17 1512.51 62.16
 -1 0 -17 1653.34 77.08
 1 -1 -17 1553.25 58.5
 0 1 -17 1585.25 63.6
 1 0 18 152.12 13.78
 -1 0 -18 177.58 21.14
 1 -1 -18 163.24 12.1
 0 1 -18 151.44 14.2
 1 0 19 18.09 4.48
 1 -1 -19 22.7 4.29
 0 1 -19 30.74 5.97
 -1 0 -20 75.54 14.37
 0 1 -20 77.66 9.99
 1 0 20 63.38 8.71
 1 -1 -20 68.79 7.38
 -1 0 -21 130.75 19.38
 1 0 21 109.46 11.7
 0 1 -21 121.79 12.61
 1 -1 -21 114.95 9.47
 -1 0 -22 247.14 28.14
 1 -1 -22 237.94 14.38
 0 1 -22 248.29 18.85
 -1 0 -23 1182.2 70.39
 0 1 -24 389.25 39.49
 -1 0 -24 426.13 39.48
 -1 0 -25 47.1 12.79
 0 1 -25 70.91 16.17
 0 1 -26 63.85 16.04
 -1 0 -26 80.38 16.92
 1 -1 -26 64.29 14.71
 1 -1 -27 1.39 3.83
 0 1 -27 5.83 4.71
 1 -1 -28 62.69 15.99
 -1 0 -28 57.94 14.57
 0 1 -28 67.76 17.05
 0 1 -29 124.51 24.62
 -1 0 -29 111.54 22.18
 1 -1 -29 147.38 25.11
 0 1 -30 178.94 30.03
 -1 0 -30 213.91 31.04
 1 -1 -30 174.26 28.06
 1 -1 -31 255.78 34.82
 -1 0 -31 286.59 37.71
 1 -2 0 925.5 34.4
 1 -2 2 169.16 10.57
 1 -2 2 161.69 10.47
 1 1 -2 158.04 10.11
 1 -2 2 161.92 10.65
 1 -2 -2 156.47 9.36
 1 -2 3 1286.5 49.26
 1 -2 3 1397.82 51.03
 1 1 -3 1319.52 49.47
 1 -2 3 1471.67 50.56
 1 -2 -3 1312.56 47.07
 1 1 4 22.07 3.28
 1 -2 4 30.76 4.7
 1 -2 4 19.2 3.69
 1 -2 5 2268.28 81.29
 1 -2 5 2523.89 82.32
 -2 1 -5 2407.62 84.12
 1 1 5 2195.16 79.13
 1 -2 6 3063.65 110.51
 1 -2 6 3469.89 111.97
 -2 1 -6 3320.6 114.4
 -2 1 -7 170.52 14.15
 1 -2 7 137.28 11.48
 -2 1 -8 30.55 5.93
 1 -2 8 29.87 5.24
 1 1 -8 40.57 5.27
 -2 1 -9 232.27 18.57
 1 1 -9 234.98 14.34
 1 -2 9 202.24 15.34
 -2 1 -10 1867.73 76.26
 1 -2 10 1711.76 69.74
 1 1 -10 1969.1 67.88
 1 -2 11 1335.84 58.15
 1 1 -11 1584.59 56.5
 1 1 -12 1092.96 43.06
 1 -2 12 960.97 45.27
 1 1 13 609.65 31.13
 1 1 -13 604.41 29.01
 1 -2 13 599.63 31.92
 -2 1 -14 759.17 44.57
 1 1 -14 753.07 34.14
 1 1 14 731.4 35.24
 1 -2 14 690.08 36.33
 1 1 -15 949.84 42.15
 1 1 15 972.97 43.26
 1 -2 15 914.02 44.92
 1 1 16 1919.05 73.05
 1 1 -16 1822.22 72.33
 1 -2 -16 1946.37 64.1
 1 -2 16 1767.8 75.33
 1 1 -17 375.84 23.77
 1 1 17 390.88 23.62
 -2 1 -17 456.22 35.59
 1 -2 -17 425.82 17.27
 1 1 -17 376.68 26.78
 1 1 18 1569.32 60.03
 -2 1 -18 1628.62 77.84
 1 1 -18 1463.57 60.59
 1 1 -18 1447.82 64.53
 1 -2 -18 1426.28 48.83
 1 1 19 446.84 25.86
 1 1 -19 436.42 29.29
 -2 1 -20 1230.64 68.1
 1 1 20 1099.15 47.93
 -2 1 -21 84.13 16.37
 1 1 21 65.19 8.74
 -2 1 -22 536.3 44.1
 1 1 22 520.74 27.79
 -2 1 -23 779.64 56.04
 1 -2 -24 217.94 26.46
 -2 1 -24 197.6 27.53
 -2 1 -25 212.83 28.35
 1 -2 -25 178.19 24.23
 1 -2 -26 422.95 39.82
 -2 1 -26 423.83 42.54
 -2 1 -27 258.38 33.57
 1 -2 -27 241.37 30.06
 1 1 -28 58.04 16.71
 1 -2 -28 77.15 16.85
 -2 1 -28 59.76 16.18
 1 -2 -29 464.69 44.52
 1 1 -29 389.48 44.88
 -2 1 -29 417.49 45.37
 1 -2 -30 110 21.67
 -2 1 -30 100.04 23.34
 1 -2 -31 142.41 24.85
 -1 2 1 1514.97 51.92
 -1 2 -1 1446.09 51.9
 -1 2 -1 1552.9 52.9
 -1 2 1 1521.16 52.74
 -1 2 -2 179.06 11.21
 -1 2 2 181.37 9.66
 -1 2 -3 1312.83 50.27
 -1 -1 3 1426.95 49.26
 -1 2 -3 1254.28 49.2
 -1 2 3 1351.38 45.53
 -1 2 -4 16.39 3.25
 2 -1 4 12.98 3.11
 -1 2 -4 15.69 3.42
 -1 2 -5 2409.37 80.77
 -1 -1 -5 2289.1 78.39
 2 -1 5 2192.55 82.05
 -1 -1 5 2390 82.61
 -1 2 -5 2188.06 80.09
 2 -1 6 3060.63 113.33
 2 -1 6 3007.32 111.3
 -1 -1 -6 3207.3 107.79
 -1 2 -6 3396.57 109.62
 -1 2 -6 3074.58 108.75
 2 -1 6 3349.64 106.15
 -1 -1 -7 147.04 11.31
 2 -1 7 131.04 12.7
 -1 2 -7 162.94 12.13
 2 -1 7 130.03 9.34
 -1 2 -7 122.72 10.82
 -1 -1 -8 52.74 6.73
 2 -1 8 45.34 7.28
 -1 2 -8 50.82 6.73
 -1 2 -8 46.76 6.51
 2 -1 8 46.46 5.24
 -1 -1 -9 186.53 14.74
 2 -1 9 185.05 15.91
 2 -1 -9 193.82 8.84
 -1 2 -9 185.65 14.45
 -1 2 -9 183.8 14.28
 2 -1 9 208.89 12.51
 -1 2 -10 1860.76 72.95
 2 -1 -10 1958.33 62.84
 2 -1 10 1920.77 76.08
 -1 -1 -10 1962.45 75.07
 2 -1 10 2014.35 68.58
 -1 2 -10 1805.5 72.11
 -1 -1 -11 1485.75 60.67
 2 -1 11 1394.78 59.91
 2 -1 -11 1428.55 47.34
 -1 2 -11 1381.7 57.69
 -1 2 -11 1351.02 56.68
 -1 -1 -12 981.52 47.17
 2 -1 -12 1006.58 34.72
 2 -1 12 961.75 46.05
 -1 2 -12 951.2 44.67
 -1 2 -12 923.35 43.1
 -1 2 -13 670.19 35.57
 -1 -1 -13 747.19 39.39
 2 -1 13 676.58 36.25
 -1 2 -13 675.12 34.22
 -1 2 -14 762.51 38.71
 2 -1 14 735.93 38.46
 -1 2 -14 706.88 36.03
 -1 2 -15 1044.07 48.82
 2 -1 15 991 47.78
 -1 2 -15 947.13 44.95
 -1 -1 -16 2081.25 86.23
 2 -1 16 1888.66 78.58
 -1 2 -16 1921.76 76.35
 2 -1 17 367.76 26.01
 -1 2 -17 377.64 24.93
 2 -1 18 1551.52 67.18
 -1 2 -18 1477.72 64.41
 -1 2 -19 521.89 42.16
 2 -1 19 440.95 29.79
 -1 2 -19 463.77 28.76
 -1 2 -20 1120.49 67.27
 -1 -1 -20 1226.96 63.62
 2 -1 20 1029.4 51.43
 -1 2 -20 1026.27 49.21
 2 -1 21 70.36 10.95
 -1 -1 -21 80.03 15
 -1 2 -21 84.05 17.14
 2 -1 -21 44.7 7.74
 -1 2 -21 54.23 9
 2 -1 22 450.2 30.23
 -1 -1 -22 490.47 39.27
 -1 2 -22 488.81 43.3
 2 -1 -22 472.63 27.35
 -1 2 -22 457.02 28.59
 -1 2 -23 735.64 55.61
 -1 -1 -23 747.81 51.33
 2 -1 23 675.27 39.21
 -1 2 -24 196.17 28.17
 -1 -1 -24 189.24 24.78
 -1 -1 -25 207.55 26.59
 -1 2 -25 186.56 28.05
 -1 -1 -26 417.49 39.71
 -1 2 -26 407.63 42.93
 -1 2 -27 250.2 33.95
 -1 -1 -27 227.04 29.73
 -1 -1 -28 77.14 17.08
 -1 2 -28 62.88 17.3
 -1 -1 -29 433.54 43.17
 -1 2 -29 431.18 47.11
 -1 -1 -30 139.97 24.47
 2 -1 -30 101.24 21.91
 -1 -1 -31 149.54 26.04
 0 -2 -31 331.99 38.79
 0 -2 -30 22.76 10.26
 -2 2 -29 410.25 46.27
 0 -2 -29 418.1 41.89
 0 -2 -28 647.29 52.52
 -2 2 -28 685.68 59.37
 -2 2 -27 506.63 49.19
 0 -2 -27 485.54 43.33
 -2 2 -26 873.24 65.41
 0 -2 -26 847.73 58.69
 -2 2 -25 32.36 13.29
 0 -2 -25 36.31 11.48
 -2 2 -24 36.08 11.93
 0 -2 -24 24.58 9.2
 -2 2 -23 752.8 55.74
 0 -2 -23 685.03 48.53
 0 -2 -22 110.48 18.15
 -2 2 -22 84.65 18.3
 2 -2 22 69.48 11.49
 -2 2 -21 2922.78 129.33
 0 -2 -21 3006.24 121.31
 2 -2 21 2657.47 108.88
 -2 2 -20 460.22 40.14
 0 -2 -20 452.93 34.64
 2 -2 20 368.91 27.83
 -2 2 -19 386.98 35.27
 0 -2 -19 376.67 30.42
 2 -2 19 346.52 25.85
 0 2 19 331.94 17.23
 -2 2 -18 1027.29 60.47
 0 -2 -18 1033.41 53.75
 2 -2 18 877.3 46.81
 0 2 18 911.19 36.6
 -2 2 -17 3010.7 121.43
 2 0 -17 2639.62 95.26
 0 -2 -17 2928.46 111.54
 2 -2 17 2608.64 104.89
 0 2 17 2767.15 92.89
 -2 2 -17 2749.34 99.64
 0 2 16 225.15 13.92
 2 0 -16 209.84 14.54
 2 -2 16 244.65 20.36
 -2 2 -16 241.62 17.68
 -2 2 -15 1610.38 75.58
 2 -2 15 1389.68 63.32
 2 0 -15 1511.67 55.43
 0 2 15 1501.17 54.52
 -2 2 -15 1410.95 58.66
 -2 2 -14 360.99 29.74
 0 2 14 318.98 17.53
 2 0 -14 321.94 17.4
 2 -2 14 311.61 23.03
 -2 2 -14 306 20.01
 0 2 13 20.21 3.65
 2 -2 13 28.38 6.43
 2 0 -13 18.32 3.39
 -2 2 -13 20.25 4.89
 2 0 -12 2083.84 70.05
 2 -2 12 1996.02 79.17
 -2 2 -12 1865.53 73.38
 2 -2 11 5311.1 185.83
 -2 2 -11 4995.9 179.65
 2 -2 10 932.08 43.22
 2 -2 10 935.42 39.98
 -2 2 -10 879.22 38.97
 2 -2 9 86.85 10.21
 -2 2 -9 114.44 12.2
 2 -2 9 91.46 9.16
 -2 2 -9 82.51 8.7
 -2 2 -8 45.84 7.24
 2 -2 8 32.77 6.17
 -2 2 -8 26.3 4.72
 2 -2 8 27.36 4.82
 -2 2 -7 239.33 16.98
 2 -2 7 240.15 17.02
 -2 2 -7 197.22 13.9
 2 -2 7 238.55 15.04
 -2 2 -6 1204.97 48.57
 2 -2 6 1134.78 48.11
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 -10 15 -1 153.29 27.56
 -5 15 1 124.21 25.8
 -10 15 0 133.18 25.46
 -5 15 0 175.93 30.97
 -10 15 1 90.61 20.78
 -5 15 -1 62.08 18.22
 -10 15 2 170.71 28.94
 -5 15 -2 197.92 33.3
 -10 15 3 216.61 32.32
 -5 15 -3 216.02 35.49
 -10 15 4 153.51 26.48
 -5 15 -4 149.54 29.8
 -4 15 10 169.49 28.59
 -4 15 9 214.67 33.17
 -4 15 8 335.09 42.08
 -4 15 7 199.72 32.33
 -4 15 6 125.76 26.28
 -4 15 5 132.05 26.49
 -4 15 4 17.54 8.55
 -4 15 3 131.51 26.86
 -4 15 2 260.87 39.05
 -4 15 1 282.2 40.39
 -4 15 0 14.24 10.59
 -4 15 -1 183.47 32.41
 -4 15 -2 40.96 15.82
 -3 15 9 54.48 17.14
 -3 15 8 298.26 41.09
 -3 15 7 92.03 22.68
 -3 15 6 312.47 42.91
 -3 15 5 58.98 18.67
 -3 15 4 322.69 44.94
 -3 15 3 396.54 49.31
 -3 15 2 241.88 38.87
 -8 16 0 586.58 58.86
 -8 16 1 56.66 17.15
 -8 16 2 38.25 14.2
 -8 16 3 42.59 14.62
 -8 16 4 24.98 11.52
 -8 16 5 84.46 20.09
 -8 16 6 50.25 15.79
 -8 16 7 56.63 16.25
 -7 16 8 154.11 27.12
 -7 16 7 105.22 22.67
 -7 16 6 448.37 48.49
 -7 16 5 18.6 9.36
 -7 16 4 41.69 14.8
 -7 16 3 139.81 27.29
 -7 16 2 61.47 17.8
 -7 16 1 55.42 17.02
 -9 16 0 282.49 39.92
 -9 16 1 251.2 36.97
 -9 16 2 210.95 33.45
 -9 16 3 82.8 20.53
 -9 16 4 262.56 36.57
 -9 16 5 0.53 3.21
 -9 16 6 346.1 41.38
 -9 16 7 141.72 25.78
 -6 16 8 60.75 17.27
 -6 16 7 574.81 56.28
 -6 16 6 113.44 24.27
 -6 16 5 7.52 6.57
 -6 16 4 56.65 17.5
 -6 16 3 101.6 23.85
 -10 16 1 28.92 12.73
 -10 16 2 188.05 31.46
 -10 16 3 151.53 28.39
 -10 16 4 27.67 12.22
 -10 16 5 295.1 38.64
 -5 16 7 310.11 41.29
 -5 16 6 62.56 18.6

_iucr_refine_instructions_details
;
TITL 71-a-100k-mo_a.res in P3(2)21
REM Old TITL 71-a-100K-Mo in P3221 #154
REM SHELXT solution in P3(2)21
REM R1 0.083, Rweak 0.034, Alpha 0.004, Orientation as input
REM Flack x = 0.064 ( 0.028 ) from Parsons' quotients
REM Formula found by SHELXT: C16 N4 Cu5 I7
CELL 0.71073 12.14891 12.14891 22.948795 90 90 120
ZERR 3 0.000529 0.000529 0.000945 0 0 0
LATT -1
SYMM -Y,+X-Y,0.667+Z
SYMM +Y-X,-X,0.333+Z
SYMM +Y,+X,-Z
SYMM -Y+X,-Y,0.333-Z
SYMM -X,-X+Y,0.667-Z
SFAC C H Cu I N
UNIT 66 138 15 21 12
ISOR 0.005 0.01 C4 C2
 
L.S. 10
PLAN  20
SIZE 0.25 0.22 0.2
BOND $H
LIST 6
fmap 2 53
ACTA
REM <olex2.extras>
REM <HklSrc "%.\\71-a-100K-Mo.hkl">
REM </olex2.extras>
 
WGHT    0.007500    4.467000
FVAR       0.18829
I3    4    0.517602    0.392992    0.418751    11.00000    0.01940    0.02134 =
         0.00608    0.00034    0.00050    0.01458
I2    4    0.702680    0.410619    0.589698    11.00000    0.01323    0.01900 =
         0.00830    0.00054   -0.00003    0.00996
I1    4    0.298610    0.125351    0.554676    11.00000    0.02434    0.01170 =
         0.01191   -0.00145   -0.00254    0.00570
I4    4    0.748768    0.748768    0.500000    10.50000    0.01685    0.01685 =
         0.03672    0.00576   -0.00576    0.00939
CU1   3    0.461058    0.340505    0.600868    11.00000    0.01433    0.01667 =
         0.00624   -0.00037    0.00007    0.00738
CU2   3    0.335508    0.335508    0.500000    10.50000    0.02218    0.02218 =
         0.01022    0.00076   -0.00076    0.01288
CU3   3    0.615596    0.503311    0.517772    11.00000    0.02820    0.02189 =
         0.02188    0.00628   -0.00492    0.01270
N1    5    0.441430    0.320984    0.693488    11.00000    0.00971    0.01139 =
         0.00701   -0.00381   -0.00263    0.00421
C3    1    0.309515    0.282393    0.709131    11.00000    0.01183    0.02441 =
         0.00908   -0.00266   -0.00332    0.00908
AFIX  23
H3A   2    0.251813    0.205635    0.688071    11.00000   -1.20000
H3B   2    0.291403    0.348656    0.697828    11.00000   -1.20000
AFIX   0
N2    5    0.413801    0.304737    0.805553    11.00000    0.01156    0.00792 =
         0.00369   -0.00039   -0.00276    0.00424
C2    1    0.473401    0.227435    0.717174    11.00000    0.02295    0.01238 =
         0.00798   -0.00107    0.00286    0.00854
AFIX  23
H2A   2    0.556613    0.246906    0.703250    11.00000   -1.20000
H2B   2    0.411844    0.143069    0.703561    11.00000   -1.20000
AFIX   0
C5    1    0.473420    0.229779    0.785313    11.00000    0.02037    0.01102 =
         0.01342   -0.00036    0.00082    0.00974
AFIX  23
H5A   2    0.426037    0.143709    0.800285    11.00000   -1.20000
H5B   2    0.559908    0.268166    0.799725    11.00000   -1.20000
AFIX   0
C4    1    0.287621    0.258035    0.775268    11.00000    0.01332    0.01411 =
         0.00459   -0.00318   -0.00136    0.00665
AFIX  23
H4A   2    0.245895    0.302217    0.790595    11.00000   -1.20000
H4B   2    0.233059    0.167833    0.782429    11.00000   -1.20000
AFIX   0
C1    1    0.527314    0.444387    0.720531    11.00000    0.01637    0.00735 =
         0.01048    0.00357    0.00556    0.00574
AFIX  23
H1A   2    0.515754    0.509839    0.702187    11.00000   -1.20000
H1B   2    0.614706    0.465397    0.714446    11.00000   -1.20000
AFIX   0
C11   1    0.206183    0.001129    0.972797    11.00000    0.04671    0.02976 =
         0.02661    0.01115    0.00900    0.01324
AFIX 137
H11A  2    0.200989   -0.059282    0.944380    11.00000   -1.50000
H11B  2    0.126156   -0.001130    0.974872    11.00000   -1.50000
H11C  2    0.226015   -0.019891    1.010201    11.00000   -1.50000
AFIX   0
C6    1    0.500642    0.441150    0.787465    11.00000    0.01435    0.00876 =
         0.01082    0.00174   -0.00358    0.00029
AFIX  23
H6A   2    0.579848    0.476687    0.808990    11.00000   -1.20000
H6B   2    0.460790    0.491445    0.795877    11.00000   -1.20000
AFIX   0
C9    1    0.294112    0.165753    0.892107    11.00000    0.03000    0.02393 =
         0.01034    0.00389    0.00592    0.01351
AFIX  23
H9A   2    0.293793    0.102109    0.866473    11.00000   -1.20000
H9B   2    0.212468    0.161339    0.888367    11.00000   -1.20000
AFIX   0
C7    1    0.398450    0.296701    0.872835    11.00000    0.02274    0.01539 =
         0.00832    0.00372    0.00081    0.00539
AFIX  13
H7    2    0.478206    0.307971    0.888873    11.00000   -1.20000
AFIX   0
C8    1    0.381285    0.402910    0.897857    11.00000    0.03839    0.02560 =
         0.01079    0.00559    0.00965    0.01624
AFIX 137
H8A   2    0.460106    0.481834    0.895305    11.00000   -1.50000
H8B   2    0.355814    0.384841    0.937927    11.00000   -1.50000
H8C   2    0.317087    0.409181    0.876154    11.00000   -1.50000
AFIX   0
C10   1    0.310778    0.134996    0.955104    11.00000    0.03887    0.02641 =
         0.01343    0.00307   -0.00134    0.01055
AFIX  23
H10A  2    0.308580    0.196967    0.981003    11.00000   -1.20000
H10B  2    0.393110    0.141091    0.959235    11.00000   -1.20000
AFIX   0
HKLF 4
 
REM  71-a-100k-mo_a.res in P3(2)21
REM R1 =  0.0346 for    4570 Fo > 4sig(Fo)  and  0.0362 for all    4716 data
REM    175 parameters refined using     12 restraints
 
END  
     
WGHT      0.0075      4.4671 

REM Highest difference peak  1.109,  deepest hole -1.095,  1-sigma level  0.196
Q1    1   0.2945  0.1240  0.5230  11.00000  0.05    1.11
Q2    1   0.5150  0.3958  0.4521  11.00000  0.05    1.03
Q3    1   0.6175  0.4409  0.4106  11.00000  0.05    0.98
Q4    1   0.6575  0.3246  0.5879  11.00000  0.05    0.97
Q5    1   0.6672  0.6028  0.5729  11.00000  0.05    0.96
Q6    1   0.4362  0.3552  0.4144  11.00000  0.05    0.95
Q7    1   0.3400  0.1939  0.5478  11.00000  0.05    0.95
Q8    1   0.7890  0.8322  0.5014  11.00000  0.05    0.93
Q9    1   0.4457  0.3635  0.5585  11.00000  0.05    0.91
Q10   1   0.4707  0.2968  0.4151  11.00000  0.05    0.91
Q11   1   0.2583  0.1637  0.5601  11.00000  0.05    0.91
Q12   1   0.3600  0.2444  0.5643  11.00000  0.05    0.91
Q13   1   0.1832  0.0758  0.5604  11.00000  0.05    0.88
Q14   1   0.4048  0.1816  0.5529  11.00000  0.05    0.88
Q15   1   0.6422  0.4723  0.5800  11.00000  0.05    0.88
Q16   1   0.7609  0.7795  0.5423  11.00000  0.05    0.86
Q17   1   0.5088  0.3957  0.3907  11.00000  0.05    0.85
Q18   1   0.7572  0.3695  0.5904  11.00000  0.05    0.85
Q19   1   0.3364  0.0664  0.5614  11.00000  0.05    0.85
Q20   1   0.7046  0.4154  0.6163  11.00000  0.05    0.84

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0346 for 4570 Fo > 4sig(Fo) and 0.0362 for all 11569 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.11, deepest hole -1.09
  REM Mean Shift 0, Max Shift 0.001.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0362
  REM R1_gt = 0.0346
  REM wR_ref = 0.0647
  REM GOOF = 1.137
  REM Shift_max = 0.001
  REM Shift_mean = 0
  REM Reflections_all = 11569
  REM Reflections_gt = 4570
  REM Parameters = n/a
  REM Hole = -1.09
  REM Peak = 1.11
  REM Flack = 0.04(3)

  
;
_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  1.479
_oxdiff_exptl_absorpt_empirical_full_min  0.800
