#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:48:28 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229961 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/77/7047765.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_7047765
loop_
_publ_author_name
'Elsayed Moussa, Mehdi'
'Piesch, Martin'
'Fleischmann, Martin'
'Schreiner, Andrea'
'Seidl, Michael'
'Scheer, Manfred'
_publ_section_title
;
 Highly soluble Cu(i)-acetonitrile salts as building blocks for novel
 phosphorus-rich organometallic-inorganic compounds.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16031
_journal_page_last               16035
_journal_paper_doi               10.1039/c8dt03723j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'2(Al1 C36 F46 O3), 2(C3 H4.5 Cu0.5 N1.5), C8 H12 Cu1 N4, 2.98(C H2 Cl2)'
_chemical_formula_sum            'C88.98 H26.96 Al2 Cl5.96 Cu2 F92 N7 O6'
_chemical_formula_weight         3430.22
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-06-15
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-09-07 deposited with the CCDC.
2018-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   14.36351(9)
_cell_length_b                   14.36351(9)
_cell_length_c                   15.72381(12)
_cell_measurement_reflns_used    32363
_cell_measurement_temperature    123.1(3)
_cell_measurement_theta_max      65.7680
_cell_measurement_theta_min      4.5120
_cell_volume                     2809.37(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.1(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -54.00  -28.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0288  125.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega   11.00   99.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0288   38.0000  -60.0000 176

#__ type_ start__ end____ width___ exp.time_
  3 omega  -35.00   68.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0288  -38.0000  120.0000 206

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   87.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0288 -125.0000   90.0000 172

#__ type_ start__ end____ width___ exp.time_
  5 omega -157.00 -131.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  178.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega -155.00 -129.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  178.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega   57.00  102.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000  -12.5474 90

#__ type_ start__ end____ width___ exp.time_
  8 omega   81.00  107.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   88.1135 52

#__ type_ start__ end____ width___ exp.time_
  9 omega   28.00   54.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000 -173.8797 52

#__ type_ start__ end____ width___ exp.time_
 10 omega  112.00  138.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega  141.00  167.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 12 omega   64.00   90.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega   96.00  170.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -120.0000 148

#__ type_ start__ end____ width___ exp.time_
 14 omega   91.00  168.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  111.0000   90.0000 154

#__ type_ start__ end____ width___ exp.time_
 15 omega   69.00  128.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -89.0000   37.2906 118

#__ type_ start__ end____ width___ exp.time_
 16 omega   51.00   77.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   88.1135 52

#__ type_ start__ end____ width___ exp.time_
 17 omega   52.00   84.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -111.0000 -120.0000 64

#__ type_ start__ end____ width___ exp.time_
 18 omega   23.00   49.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -111.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 19 omega   53.00   79.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -111.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 20 omega   30.00   77.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
 21 omega   48.00   76.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
 22 omega   30.00   81.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
 23 omega   15.00   41.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -111.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
 24 omega   55.00   81.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -111.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
 25 omega   20.00   64.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
 26 omega   30.00   56.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 27 omega   14.00   39.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  150.0000 50

#__ type_ start__ end____ width___ exp.time_
 28 omega   58.00   84.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -111.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 29 omega   24.00   61.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -89.0000   37.2906 74

#__ type_ start__ end____ width___ exp.time_
 30 omega   84.00  109.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
 31 omega   18.00   43.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 32 omega   37.00   63.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
 33 omega   14.00   60.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   90.0000 92

#__ type_ start__ end____ width___ exp.time_
 34 omega   50.00   76.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 35 omega   39.00   64.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
 36 omega  130.00  170.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
 37 omega   64.00   91.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
 38 omega  127.00  170.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
 39 omega   24.00   68.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
 40 omega   98.00  126.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -88.0000   84.7152 56

#__ type_ start__ end____ width___ exp.time_
 41 omega   36.00   62.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   18.0000   11.5064 52

#__ type_ start__ end____ width___ exp.time_
 42 omega  147.00  173.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   18.0000   11.5064 52

#__ type_ start__ end____ width___ exp.time_
 43 omega   86.00  129.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000 -173.8797 86

#__ type_ start__ end____ width___ exp.time_
 44 omega  122.00  168.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
 45 omega   26.00   69.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -30.0000 86

#__ type_ start__ end____ width___ exp.time_
 46 omega   25.00   76.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 47 omega   26.00   52.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 48 omega   94.00  134.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000  -89.9199 80

#__ type_ start__ end____ width___ exp.time_
 49 omega   79.00  105.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 50 omega  147.00  173.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 51 omega   55.00   81.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 52 omega   17.00   42.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
 53 omega   24.00   69.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000  -89.9199 90

#__ type_ start__ end____ width___ exp.time_
 54 omega -122.00   -5.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0288  -77.0000   30.0000 234

#__ type_ start__ end____ width___ exp.time_
 55 omega -122.00   -5.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0288  -77.0000  -90.0000 234

#__ type_ start__ end____ width___ exp.time_
 56 omega    5.00  122.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0288   77.0000 -180.0000 234

#__ type_ start__ end____ width___ exp.time_
 57 omega   -3.00   96.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0288 -125.0000  -30.0000 198

#__ type_ start__ end____ width___ exp.time_
 58 omega    9.00  116.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0288   57.0000  120.0000 214

#__ type_ start__ end____ width___ exp.time_
 59 omega    9.00  116.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0288   57.0000   30.0000 214

#__ type_ start__ end____ width___ exp.time_
 60 omega -169.00  -74.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -71.0000   10.5751 190

#__ type_ start__ end____ width___ exp.time_
 61 omega -166.00  -58.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -61.0000  120.0000 216

#__ type_ start__ end____ width___ exp.time_
 62 omega   16.00  178.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   60.0000 324

#__ type_ start__ end____ width___ exp.time_
 63 omega   59.00  175.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -90.0000 232

#__ type_ start__ end____ width___ exp.time_
 64 omega   59.00  175.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -180.0000 232
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0382310000
_diffrn_orient_matrix_UB_12      0.0238410000
_diffrn_orient_matrix_UB_13      0.0845674000
_diffrn_orient_matrix_UB_21      -0.0924286000
_diffrn_orient_matrix_UB_22      -0.1174295000
_diffrn_orient_matrix_UB_23      0.0040068000
_diffrn_orient_matrix_UB_31      0.0730257000
_diffrn_orient_matrix_UB_32      -0.0312009000
_diffrn_orient_matrix_UB_33      0.0493316000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54098
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        65.981
_diffrn_reflns_theta_max         65.981
_diffrn_reflns_theta_min         3.553
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.895
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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    2.028
_exptl_crystal_F_000             1671
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.2061
_exptl_crystal_size_min          0.1829
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         3271
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0293
_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)+(0.0335P)²+1.9408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0732
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3049
_reflns_number_total             3271
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03723j2.cif
_cod_data_source_block           mf439_new
_cod_depositor_comments
'Adding full bibliography for 7047765--7047770.cif.'
_cod_original_cell_volume        2809.37(4)
_cod_database_code               7047765
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         Cu2(CH3CN)7(CH2Cl2)3(AlO3C36F46)2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.536
_shelx_estimated_absorpt_t_min   0.420
_reflns_odcompleteness_completeness 97.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H) groups, All C(H,H,H) groups
2. Restrained distances
 Cl3-C17 = Cl4-C17
 1.771 with sigma of 0.01
 Cl3-Cl4
 2.916 with sigma of 0.03
 Cl4-C17 = Cl3-C17
 1.75 with sigma of 0.01
 Cl4-Cl3
 2.9 with sigma of 0.02
 C1S-Cl1 \\sim C1S-Cl2
 with sigma of 0.02
 N3-C13 \\sim N1-C13A
 with sigma of 0.01
 C14-C13 \\sim C14A-C13A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C13A \\sim C13 \\sim C14A \\sim C14: within 1.6A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Cl2 \\sim C1S \\sim Cl1: within 1.8A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Cl4 \\sim C17: within 1.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(Cl3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C16) = Uanis(N2)
Uanis(N1) = Uanis(N3)
4. Rigid body (RIGU) restrains
 Cl4, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C13(0.5) C14(0.5) H14D(0.5) H14E(0.5) H14F(0.5) Cu1(0.16667)
 N1(0.5) N2(0.16667) C16(0.16667) H16(0.5) C1S(0.16667) H1SA(0.16667)
 H1SB(0.16667) Cl1(0.16667) Cl2(0.16667) Cu2(0.16667) N3(0.5) C13A(0.5)
 C14A(0.5) H14A(0.5) H14B(0.5) H14C(0.5) Cl3(0.33) Cl4(0.33) C17(0.33)
 H17A(0.33) H17B(0.33)
6.a Everything fixed:
 H16, H1SA, H1SB
6.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
6.c Idealised Me refined as rotating group:
 C14(H14D,H14E,H14F), C14A(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.333333 0.666667 0.29306(5) 0.01638(17) Uani 1 3 d S T P . .
F1 F 0.333333 0.666667 0.39943(9) 0.0240(3) Uani 1 3 d S T P . .
F2 F 0.50809(8) 0.49792(8) 0.27635(6) 0.0298(2) Uani 1 1 d . . . . .
F3 F 0.67239(8) 0.62591(9) 0.25701(7) 0.0367(3) Uani 1 1 d . . . . .
F4 F 0.44672(8) 0.51470(8) 0.12495(6) 0.0286(2) Uani 1 1 d . . . . .
F5 F 0.59659(9) 0.51242(9) 0.11951(7) 0.0382(3) Uani 1 1 d . . . . .
F6 F 0.56124(11) 0.64692(10) 0.00712(7) 0.0441(3) Uani 1 1 d . . . . .
F7 F 0.70856(9) 0.71297(10) 0.08144(8) 0.0467(3) Uani 1 1 d . . . . .
F8 F 0.47899(8) 0.73539(8) 0.10273(6) 0.0295(2) Uani 1 1 d . . . . .
F9 F 0.64587(9) 0.85455(9) 0.07910(7) 0.0416(3) Uani 1 1 d . . . . .
F10 F 0.58731(8) 0.86011(7) 0.24237(6) 0.0281(2) Uani 1 1 d . . . . .
F11 F 0.71384(8) 0.82016(8) 0.22094(7) 0.0363(3) Uani 1 1 d . . . . .
F12 F 0.71799(9) 0.87267(9) 0.36849(8) 0.0466(3) Uani 1 1 d . . . . .
F13 F 0.73146(12) 0.88680(12) 0.53313(9) 0.0661(4) Uani 1 1 d . . . . .
F14 F 0.58729(15) 0.72534(13) 0.63412(8) 0.0756(5) Uani 1 1 d . . . . .
F15 F 0.42357(11) 0.54508(10) 0.56052(7) 0.0491(3) Uani 1 1 d . . . . .
F16 F 0.40842(8) 0.52363(8) 0.39598(6) 0.0291(2) Uani 1 1 d . . . . .
O1 O 0.43422(8) 0.64358(8) 0.25534(7) 0.0187(2) Uani 1 1 d . . . . .
C1 C 0.54031(12) 0.67947(13) 0.27285(10) 0.0216(3) Uani 1 1 d . . . . .
C2 C 0.56827(13) 0.59399(14) 0.23878(11) 0.0255(4) Uani 1 1 d . . . . .
C3 C 0.55199(14) 0.57246(14) 0.14201(12) 0.0279(4) Uani 1 1 d . . . . .
C4 C 0.60130(15) 0.67371(16) 0.08620(12) 0.0335(4) Uani 1 1 d . . . . .
C5 C 0.58010(14) 0.76174(14) 0.12090(12) 0.0292(4) Uani 1 1 d . . . . .
C6 C 0.60635(13) 0.78180(14) 0.21702(11) 0.0258(4) Uani 1 1 d . . . . .
C7 C 0.56316(14) 0.69579(14) 0.37004(11) 0.0264(4) Uani 1 1 d . . . . .
C8 C 0.64373(15) 0.78703(16) 0.41092(13) 0.0352(4) Uani 1 1 d . . . . .
C9 C 0.65179(19) 0.79643(18) 0.49836(14) 0.0460(5) Uani 1 1 d . . . . .
C10 C 0.5793(2) 0.71563(19) 0.54941(13) 0.0486(6) Uani 1 1 d . . . . .
C11 C 0.49789(18) 0.62472(17) 0.51246(12) 0.0385(5) Uani 1 1 d . . . . .
C12 C 0.49113(15) 0.61530(14) 0.42506(11) 0.0284(4) Uani 1 1 d . . . . .
C13 C 0.2412(9) 0.1609(13) 0.1914(8) 0.035(2) Uani 0.5 1 d D U . A 2
C14 C 0.3515(10) 0.2349(13) 0.1729(9) 0.036(2) Uani 0.5 1 d D U . A 2
H14D H 0.372040 0.213216 0.120247 0.053 Uiso 0.5 1 calc GR . . A 2
H14E H 0.396511 0.234915 0.219792 0.053 Uiso 0.5 1 calc GR . . A 2
H14F H 0.361758 0.307203 0.165996 0.053 Uiso 0.5 1 calc GR . . A 2
Cu1 Cu 0.000000 0.000000 0.29460(6) 0.0361(2) Uani 0.5 3 d S T P B 1
N1 N 0.1480(4) 0.0931(4) 0.2459(3) 0.0373(7) Uani 0.5 1 d D . . B 1
N2 N 0.000000 0.000000 0.422(6) 0.036(5) Uani 0.5 3 d S T P B 1
C15 C 0.000000 0.000000 0.500000 0.0371(11) Uani 1 6 d S T P B 1
C16 C 0.000000 0.000000 0.587(7) 0.036(5) Uani 0.5 3 d S T P B 1
H16 H 0.062260 0.046240 0.606990 0.054 Uiso 0.5 1 d . . . C 1
C1S C 0.0076(13) 0.0397(15) 0.0547(11) 0.079(7) Uani 0.1667 1 d D U . D -1
H1SA H 0.009430 -0.007610 0.102440 0.094 Uiso 0.1667 1 d . . . E -1
H1SB H 0.016840 0.102910 0.088530 0.094 Uiso 0.1667 1 d . . . F -1
Cl1 Cl 0.1187(8) 0.0859(13) 0.0001(6) 0.080(4) Uani 0.1667 1 d D U . D -1
Cl2 Cl -0.1066(10) -0.029(2) 0.0011(9) 0.100(4) Uani 0.1667 1 d D U . D -1
Cu2 Cu 0.000000 0.000000 0.20305(7) 0.0456(3) Uani 0.5 3 d S T P A 2
N3 N 0.1539(5) 0.0996(4) 0.2033(3) 0.0373(7) Uani 0.5 1 d D . . A 2
C13A C 0.2276(7) 0.1503(12) 0.2137(7) 0.028(2) Uani 0.5 1 d D U . B 1
C14A C 0.3272(11) 0.2277(15) 0.1734(11) 0.048(3) Uani 0.5 1 d D U . B 1
H14A H 0.312037 0.244138 0.116323 0.072 Uiso 0.5 1 calc GR . . B 1
H14B H 0.375135 0.197755 0.169228 0.072 Uiso 0.5 1 calc GR . . B 1
H14C H 0.361822 0.293727 0.207420 0.072 Uiso 0.5 1 calc GR . . B 1
Cl3 Cl 0.6686(8) 0.3375(7) 0.11369(8) 0.0574(5) Uani 0.33 1 d D U . G -1
Cl4 Cl 0.72160(16) 0.3596(2) 0.29391(15) 0.0734(6) Uani 0.33 1 d D U . G -1
C17 C 0.6180(4) 0.3158(6) 0.2183(3) 0.0536(18) Uani 0.33 1 d D U . G -1
H17A H 0.578197 0.354841 0.226821 0.064 Uiso 0.33 1 calc R . . G -1
H17B H 0.567030 0.238184 0.226629 0.064 Uiso 0.33 1 calc R . . G -1
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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
9 -7 -1 0.0896 8.9380 -6.6977 -0.6835 -0.5592 -0.0424 0.8280
1 -1 10 0.0901 0.8895 -0.9089 10.1427 0.8021 0.0652 0.5937
-8 6 3 0.1316 -8.4458 6.2620 3.4622 0.7650 0.0592 -0.6413
-5 4 -9 0.1004 -4.8351 3.8347 -8.5427 -0.4462 -0.0376 -0.8942
1 -1 -10 0.0794 1.4573 -0.8555 -10.0780 -0.9284 -0.0746 -0.3641
6 -7 6 0.0975 6.0067 -7.2461 5.6764 0.0776 0.3185 0.9448
8 0 2 0.1044 8.0197 -0.0944 1.6158 -0.1722 -0.7237 0.6683
1 7 -4 0.1255 0.9422 6.8812 -4.1001 -0.2187 -0.9116 -0.3482
-5 8 -6 0.1144 -5.3508 7.5069 -5.7114 -0.0995 -0.4098 -0.9067
-9 2 -3 0.0932 -8.5279 1.8904 -2.8324 0.1316 0.5549 -0.8215
-7 -2 0 0.0844 -7.0725 -1.7207 -0.3022 0.2038 0.8546 -0.4777
7 -8 -4 0.0856 6.9983 -7.9949 -3.9948 -0.7960 0.2760 0.5634
0 8 4 0.1002 -0.0029 7.9946 3.9951 0.5286 -0.9225 -0.0526
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
F1 Al1 O1 109.88(4) . 2_665
F1 Al1 O1 109.88(4) . .
F1 Al1 O1 109.88(4) . 3_565
O1 Al1 O1 109.06(4) 2_665 .
O1 Al1 O1 109.06(4) 2_665 3_565
O1 Al1 O1 109.06(4) 3_565 .
C1 O1 Al1 137.18(10) . .
O1 C1 C2 108.02(13) . .
O1 C1 C6 106.21(12) . .
O1 C1 C7 111.42(13) . .
C6 C1 C2 105.82(13) . .
C7 C1 C2 109.68(13) . .
C7 C1 C6 115.30(14) . .
F2 C2 F3 106.75(13) . .
F2 C2 C1 111.67(13) . .
F2 C2 C3 105.76(13) . .
F3 C2 C1 109.53(13) . .
F3 C2 C3 107.82(14) . .
C3 C2 C1 114.91(13) . .
F4 C3 F5 107.49(14) . .
F4 C3 C2 109.39(13) . .
F4 C3 C4 108.40(14) . .
F5 C3 C2 108.19(14) . .
F5 C3 C4 108.25(14) . .
C4 C3 C2 114.89(15) . .
F6 C4 F7 107.68(14) . .
F6 C4 C3 109.22(16) . .
F6 C4 C5 109.32(15) . .
F7 C4 C3 108.45(15) . .
F7 C4 C5 109.20(16) . .
C3 C4 C5 112.84(14) . .
F8 C5 F9 107.40(14) . .
F8 C5 C4 108.95(15) . .
F8 C5 C6 112.97(13) . .
F9 C5 C4 107.97(14) . .
F9 C5 C6 107.73(14) . .
C4 C5 C6 111.62(15) . .
F10 C6 F11 108.24(13) . .
F10 C6 C1 109.82(13) . .
F10 C6 C5 108.21(14) . .
F11 C6 C1 112.91(14) . .
F11 C6 C5 103.98(14) . .
C5 C6 C1 113.37(14) . .
C8 C7 C1 127.33(17) . .
C8 C7 C12 114.44(16) . .
C12 C7 C1 118.00(15) . .
F12 C8 C7 122.65(17) . .
F12 C8 C9 114.71(17) . .
C9 C8 C7 122.64(19) . .
F13 C9 C8 119.2(2) . .
F13 C9 C10 120.0(2) . .
C10 C9 C8 120.72(19) . .
F14 C10 C9 120.5(2) . .
F14 C10 C11 120.6(2) . .
C9 C10 C11 118.98(19) . .
F15 C11 C10 120.62(18) . .
F15 C11 C12 119.38(18) . .
C10 C11 C12 120.0(2) . .
F16 C12 C7 121.84(15) . .
F16 C12 C11 114.92(17) . .
C11 C12 C7 123.23(17) . .
N3 C13 C14 177.0(17) . .
C13 C14 H14D 109.5 . .
C13 C14 H14E 109.5 . .
C13 C14 H14F 109.5 . .
H14D C14 H14E 109.5 . .
H14D C14 H14F 109.5 . .
H14E C14 H14F 109.5 . .
N1 Cu1 N1 106.44(13) . 3
N1 Cu1 N1 106.44(13) . 2
N1 Cu1 N1 106.44(13) 3 2
N1 Cu1 H16 99.91(12) . 6_556
N1 Cu1 H16 99.91(12) 3 5_556
N1 Cu1 H16 94.57(12) 2 6_556
N1 Cu1 H16 139.53(13) 3 6_556
N1 Cu1 H16 139.53(13) . 4_556
N1 Cu1 H16 94.57(12) . 5_556
N1 Cu1 H16 94.57(12) 3 4_556
N1 Cu1 H16 139.53(13) 2 5_556
N1 Cu1 H16 99.91(12) 2 4_556
N2 Cu1 N1 112.36(12) . .
N2 Cu1 N1 112.36(12) . 3
N2 Cu1 N1 112.36(12) . 2
N2 Cu1 H16 27.465(15) . 5_556
N2 Cu1 H16 27.465(15) . 6_556
N2 Cu1 H16 27.465(16) . 4_556
H16 Cu1 H16 47.1 4_556 6_556
H16 Cu1 H16 47.1 6_556 5_556
H16 Cu1 H16 47.1 4_556 5_556
C13A N1 Cu1 173.5(9) . .
Cu1 N2 H16 60(5) . 5_556
Cu1 N2 H16 60(5) . 6_556
Cu1 N2 H16 60(5) . 4_556
C15 N2 Cu1 180.0 . .
C15 N2 H16 120(5) . 5_556
C15 N2 H16 120(5) . 4_556
C15 N2 H16 120(5) . 6_556
C16 N2 Cu1 0.00(12) 4_556 .
C16 N2 Cu1 0.00(12) 5_556 .
C16 N2 Cu1 0.00(12) 6_556 .
C16 N2 C15 180.00(12) 5_556 .
C16 N2 C15 180.00(12) 6_556 .
C16 N2 C15 180.00(12) 4_556 .
C16 N2 C16 0.00(13) 5_556 4_556
C16 N2 C16 0.00(13) 5_556 6_556
C16 N2 C16 0.00(13) 4_556 6_556
C16 N2 H16 60(5) 6_556 4_556
C16 N2 H16 60(5) 4_556 5_556
C16 N2 H16 60(5) 5_556 6_556
C16 N2 H16 60(5) 6_556 6_556
C16 N2 H16 60(5) 6_556 5_556
C16 N2 H16 60(5) 5_556 4_556
C16 N2 H16 60(5) 4_556 4_556
C16 N2 H16 60(5) 4_556 6_556
C16 N2 H16 60(5) 5_556 5_556
H16 N2 H16 97.4 4_556 5_556
H16 N2 H16 97.4 6_556 5_556
H16 N2 H16 97.4 4_556 6_556
N2 C15 N2 0.000(17) 5_556 6_556
N2 C15 N2 180.000(17) . 6_556
N2 C15 N2 0.000(17) 4_556 6_556
N2 C15 N2 180.000(11) 5_556 .
N2 C15 N2 0.000(17) 5_556 4_556
N2 C15 N2 180.000(17) . 4_556
N2 C15 C16 180.00(4) . .
N2 C15 C16 180.00(5) 4_556 4_556
N2 C15 C16 180.00(5) 4_556 6_556
N2 C15 C16 0.000(15) 4_556 .
N2 C15 C16 180.00(5) 5_556 6_556
N2 C15 C16 180.00(5) 5_556 5_556
N2 C15 C16 0.000(15) 5_556 .
N2 C15 C16 0.000(11) . 5_556
N2 C15 C16 180.00(5) 6_556 4_556
N2 C15 C16 180.00(5) 4_556 5_556
N2 C15 C16 0.000(11) . 6_556
N2 C15 C16 180.00(5) 6_556 5_556
N2 C15 C16 180.00(5) 6_556 6_556
N2 C15 C16 180.00(5) 5_556 4_556
N2 C15 C16 0.000(11) . 4_556
N2 C15 C16 0.000(15) 6_556 .
C16 C15 C16 180.00(5) . 4_556
C16 C15 C16 0.000(12) 4_556 6_556
C16 C15 C16 0.000(12) 5_556 6_556
C16 C15 C16 0.000(12) 5_556 4_556
C16 C15 C16 180.00(5) . 6_556
C16 C15 C16 180.00(5) . 5_556
Cu1 C16 H16 69(7) 4_556 2
Cu1 C16 H16 68.8 4_556 .
Cu1 C16 H16 69(7) 4_556 3
N2 C16 Cu1 180.00(14) 6_556 4_556
N2 C16 Cu1 180.00(14) 5_556 4_556
N2 C16 Cu1 180.00(14) 4_556 4_556
N2 C16 N2 0.00(14) 5_556 4_556
N2 C16 N2 0.00(14) 5_556 6_556
N2 C16 N2 0.00(14) 4_556 6_556
N2 C16 C15 0.00(14) 6_556 .
N2 C16 C15 0.00(14) 5_556 .
N2 C16 C15 0.00(14) 4_556 .
N2 C16 H16 111.2 5_556 .
N2 C16 H16 111(7) 5_556 3
N2 C16 H16 111(7) 6_556 3
N2 C16 H16 111(7) 5_556 2
N2 C16 H16 111(7) 4_556 3
N2 C16 H16 111.2 4_556 .
N2 C16 H16 111.2 6_556 .
N2 C16 H16 111(7) 6_556 2
N2 C16 H16 111(7) 4_556 2
C15 C16 Cu1 180.0 . 4_556
C15 C16 H16 111(7) . 3
C15 C16 H16 111.2 . .
C15 C16 H16 111(7) . 2
H16 C16 H16 107.7 . 3
H16 C16 H16 107.7 . 2
H16 C16 H16 107.7 2 3
H1SA C1S H1SB 100.2 . .
Cl1 C1S H1SA 108.2 . .
Cl1 C1S H1SB 104.5 . .
Cl1 C1S Cl2 116.7(11) . .
Cl2 C1S H1SA 109.0 . .
Cl2 C1S H1SB 116.7 . .
N3 Cu2 N3 120.000(1) 3 .
N3 Cu2 N3 120.000(1) 2 .
N3 Cu2 N3 120.000(1) 3 2
C13 N3 Cu2 169.7(8) . .
N1 C13A C14A 176.7(19) . .
C13A C14A H14A 109.5 . .
C13A C14A H14B 109.5 . .
C13A C14A H14C 109.5 . .
H14A C14A H14B 109.5 . .
H14A C14A H14C 109.5 . .
H14B C14A H14C 109.5 . .
Cl3 C17 H17A 109.3 . .
Cl3 C17 H17B 109.3 . .
Cl4 C17 Cl3 111.6(4) . .
Cl4 C17 H17A 109.3 . .
Cl4 C17 H17B 109.3 . .
H17A C17 H17B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 F1 1.6726(16) .
Al1 O1 1.7442(11) 3_565
Al1 O1 1.7442(11) 2_665
Al1 O1 1.7442(11) .
F2 C2 1.344(2) .
F3 C2 1.3578(19) .
F4 C3 1.339(2) .
F5 C3 1.3534(19) .
F6 C4 1.343(2) .
F7 C4 1.352(2) .
F8 C5 1.336(2) .
F9 C5 1.357(2) .
F10 C6 1.344(2) .
F11 C6 1.3566(19) .
F12 C8 1.336(2) .
F13 C9 1.345(2) .
F14 C10 1.338(2) .
F15 C11 1.341(3) .
F16 C12 1.338(2) .
O1 C1 1.3703(19) .
C1 C2 1.565(2) .
C1 C6 1.561(2) .
C1 C7 1.556(2) .
C2 C3 1.547(2) .
C3 C4 1.535(3) .
C4 C5 1.541(3) .
C5 C6 1.549(3) .
C7 C8 1.398(3) .
C7 C12 1.400(3) .
C8 C9 1.381(3) .
C9 C10 1.366(4) .
C10 C11 1.372(3) .
C11 C12 1.380(3) .
C13 C14 1.428(11) .
C13 N3 1.132(8) .
C14 H14D 0.9800 .
C14 H14E 0.9800 .
C14 H14F 0.9800 .
Cu1 N1 2.012(4) .
Cu1 N1 2.012(4) 2
Cu1 N1 2.012(4) 3
Cu1 N2 2.01(9) .
Cu1 H16 1.7439(9) 5_556
Cu1 H16 1.7439(9) 4_556
Cu1 H16 1.7439(9) 6_556
N1 C13A 1.140(7) .
N2 C15 1.22(9) .
N2 C16 0.1(2) 6_556
N2 C16 0.1(2) 4_556
N2 C16 0.1(2) 5_556
N2 H16 0.93(4) 4_556
N2 H16 0.93(4) 6_556
N2 H16 0.93(4) 5_556
C15 C16 1.37(11) .
C15 C16 1.37(11) 4_556
C15 C16 1.37(11) 5_556
C15 C16 1.37(11) 6_556
C16 H16 0.8629 .
C16 H16 0.86(4) 2
C16 H16 0.86(4) 3
C1S H1SA 1.0209 .
C1S H1SB 1.0023 .
C1S Cl1 1.633(14) .
C1S Cl2 1.660(15) .
Cu2 N3 1.941(6) 3
Cu2 N3 1.941(6) .
Cu2 N3 1.941(6) 2
C13A C14A 1.447(11) .
C14A H14A 0.9800 .
C14A H14B 0.9800 .
C14A H14C 0.9800 .
Cl3 C17 1.762(6) .
Cl4 C17 1.757(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Al1 O1 C1 C2 158.69(11) . .
Al1 O1 C1 C6 -88.16(17) . .
Al1 O1 C1 C7 38.2(2) . .
F1 Al1 O1 C1 -45.22(15) . .
F2 C2 C3 F4 49.84(16) . .
F2 C2 C3 F5 -66.97(16) . .
F2 C2 C3 C4 171.99(13) . .
F3 C2 C3 F4 163.74(13) . .
F3 C2 C3 F5 46.93(17) . .
F3 C2 C3 C4 -74.11(17) . .
F4 C3 C4 F6 -42.91(18) . .
F4 C3 C4 F7 -160.00(14) . .
F4 C3 C4 C5 78.89(18) . .
F5 C3 C4 F6 73.40(18) . .
F5 C3 C4 F7 -43.69(19) . .
F5 C3 C4 C5 -164.80(15) . .
F6 C4 C5 F8 44.56(18) . .
F6 C4 C5 F9 -71.78(19) . .
F6 C4 C5 C6 170.01(14) . .
F7 C4 C5 F8 162.14(14) . .
F7 C4 C5 F9 45.8(2) . .
F7 C4 C5 C6 -72.41(18) . .
F8 C5 C6 F10 -57.59(17) . .
F8 C5 C6 F11 -172.52(13) . .
F8 C5 C6 C1 64.48(18) . .
F9 C5 C6 F10 60.86(17) . .
F9 C5 C6 F11 -54.07(17) . .
F9 C5 C6 C1 -177.07(13) . .
F12 C8 C9 F13 -0.9(3) . .
F12 C8 C9 C10 178.4(2) . .
F13 C9 C10 F14 -0.5(3) . .
F13 C9 C10 C11 179.2(2) . .
F14 C10 C11 F15 1.5(3) . .
F14 C10 C11 C12 -179.4(2) . .
F15 C11 C12 F16 -0.6(3) . .
F15 C11 C12 C7 177.96(16) . .
O1 Al1 O1 C1 75.27(18) 2_665 .
O1 Al1 O1 C1 -165.71(13) 3_565 .
O1 C1 C2 F2 -60.48(17) . .
O1 C1 C2 F3 -178.51(13) . .
O1 C1 C2 C3 59.97(18) . .
O1 C1 C6 F10 65.58(16) . .
O1 C1 C6 F11 -173.52(13) . .
O1 C1 C6 C5 -55.59(17) . .
O1 C1 C7 C8 -129.14(18) . .
O1 C1 C7 C12 45.0(2) . .
C1 C2 C3 F4 -73.82(17) . .
C1 C2 C3 F5 169.38(13) . .
C1 C2 C3 C4 48.33(19) . .
C1 C7 C8 F12 -4.2(3) . .
C1 C7 C8 C9 174.70(18) . .
C1 C7 C12 F16 4.1(2) . .
C1 C7 C12 C11 -174.41(16) . .
C2 C1 C6 F10 -179.76(13) . .
C2 C1 C6 F11 -58.86(17) . .
C2 C1 C6 C5 59.07(17) . .
C2 C1 C7 C8 111.30(19) . .
C2 C1 C7 C12 -74.60(18) . .
C2 C3 C4 F6 -165.59(14) . .
C2 C3 C4 F7 77.32(18) . .
C2 C3 C4 C5 -43.8(2) . .
C3 C4 C5 F8 -77.18(19) . .
C3 C4 C5 F9 166.48(15) . .
C3 C4 C5 C6 48.3(2) . .
C4 C5 C6 F10 179.22(13) . .
C4 C5 C6 F11 64.29(17) . .
C4 C5 C6 C1 -58.71(18) . .
C6 C1 C2 F2 -173.89(13) . .
C6 C1 C2 F3 68.08(16) . .
C6 C1 C2 C3 -53.44(17) . .
C6 C1 C7 C8 -8.0(2) . .
C6 C1 C7 C12 166.10(15) . .
C7 C1 C2 F2 61.14(17) . .
C7 C1 C2 F3 -56.90(17) . .
C7 C1 C2 C3 -178.41(14) . .
C7 C1 C6 F10 -58.35(18) . .
C7 C1 C6 F11 62.55(18) . .
C7 C1 C6 C5 -179.52(13) . .
C7 C8 C9 F13 -179.91(18) . .
C7 C8 C9 C10 -0.6(3) . .
C8 C7 C12 F16 178.92(15) . .
C8 C7 C12 C11 0.4(3) . .
C8 C9 C10 F14 -179.8(2) . .
C8 C9 C10 C11 -0.1(3) . .
C9 C10 C11 F15 -178.2(2) . .
C9 C10 C11 C12 0.9(3) . .
C10 C11 C12 F16 -179.70(18) . .
C10 C11 C12 C7 -1.1(3) . .
C12 C7 C8 F12 -178.52(16) . .
C12 C7 C8 C9 0.4(3) . .
N2 C15 C16 N2 0.0 4_556 5_556
N2 C15 C16 N2 0.0 5_556 6_556
N2 C15 C16 N2 0.0 6_556 4_556
N2 C15 C16 N2 0.0 6_556 5_556
N2 C15 C16 N2 0.0 4_556 6_556
N2 C15 C16 N2 0.0 5_556 4_556
