# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mf439_new
_database_code_depnum_ccdc_archive 'CCDC 1866456'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-10-10 downloaded from the CCDC.
;
_audit_creation_date             2018-06-15
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cu2(CH3CN)7(CH2Cl2)3(AlO3C36F46)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'
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'

_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           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
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'

_cell_length_a                   14.36351(9)
_cell_length_b                   14.36351(9)
_cell_length_c                   15.72381(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2809.37(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    32363
_cell_measurement_temperature    123.1(3)
_cell_measurement_theta_max      65.7680
_cell_measurement_theta_min      4.5120
_shelx_estimated_absorpt_T_max   0.536
_shelx_estimated_absorpt_T_min   0.420
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1671
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.2061
_exptl_crystal_size_min          0.1829
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3049
_reflns_number_total             3271
_reflns_odcompleteness_completeness 97.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 > 2σ(I)'
_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)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.064
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_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
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


_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
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_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
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_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
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 ?

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

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT308_mf439_new           
;
PROBLEM: Single Bonded Metal Atom in Structure  (Unusual)        Cu2 Check 
RESPONSE: The Cu atom Cu2 is not isolated but tricoordinated by
three symmetry \ generated MeCN ligands.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abs249_ap_abs
_database_code_depnum_ccdc_archive 'CCDC 1866458'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-10-10 downloaded from the CCDC.
;
_audit_creation_date             2018-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C28 H20 Cu Mo4 O8 P4, Al C36 F46 O3, 1[CH2Cl2], 1[CH2Cl2]'
_chemical_formula_sum            'C66 H24 Al Cl4 Cu F46 Mo4 O11 P4'
_chemical_formula_weight         2606.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         AlC65Cl2CuF46H22Mo4O11P4
_chemical_oxdiff_usercomment     'red-orange block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2007(3)
_cell_length_b                   18.7374(4)
_cell_length_c                   21.9873(6)
_cell_angle_alpha                111.280(2)
_cell_angle_beta                 95.785(2)
_cell_angle_gamma                96.565(2)
_cell_volume                     4220.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14716
_cell_measurement_temperature    123.0(10)
_cell_measurement_theta_max      32.1520
_cell_measurement_theta_min      3.5130
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.745
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.37b (Rigaku Oxford Diffraction, 2017)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 -8 4 0.0891
-1 -20 28 0.1141
11 10 -24 0.1369
1 19 10 0.0543
-4 -24 6 0.0509
-8 -19 2 0.0493
-9 20 -19 0.0737
0 -19 -12 0.0394
0 18 12 0.0575
-5 -24 15 0.0770
-14 -10 3 0.0811
-14 -6 15 0.0945
15 -9 7 0.0891
-9 -6 -18 0.0568
-3 -8 31 0.1125
-12 -1 22 0.1099
-9 12 -23 0.0704
8 20 -18 0.1283
0 -14 -18 0.0429

_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.096
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
14.9888 -7.9644 4.0432 0.1779 0.1058 -0.9610
-0.9836 -19.9881 27.9417 -0.9327 -0.0786 -0.3888
10.9817 10.0175 -23.9157 0.9295 0.2747 -0.2923
0.9695 18.9717 9.9858 0.2579 -0.9449 -0.0827
-3.9653 -23.9778 5.9730 -0.7221 0.6859 0.0346
-7.9649 -18.9898 1.9673 -0.6584 0.6395 0.3417
-9.0066 19.9661 -18.9931 0.5005 -0.1310 0.8587
0.0300 -18.9689 -11.9786 -0.1958 0.9965 0.0492
-0.0287 17.9703 11.9785 0.1746 -0.9616 -0.0543
-4.9676 -23.9838 14.9524 -0.9047 0.4393 -0.0177
-13.9691 -10.0130 2.9455 -0.6515 0.3225 0.7241
-13.9793 -6.0239 14.9229 -0.7732 -0.1511 0.5975
14.9889 -8.9645 7.0374 0.1051 0.0571 -1.0029
-8.9726 -5.9996 -17.9970 -0.0670 0.7474 0.7122
-2.9979 -8.0092 30.9300 -0.7857 -0.5722 -0.2475
-11.9914 -1.0304 21.9168 -0.7324 -0.5286 0.4214
-8.9944 11.9787 -22.9861 0.4000 0.2593 0.8665
7.9701 19.9959 -17.9367 0.9548 -0.2287 -0.1402
0.0258 -13.9728 -17.9667 0.0133 0.9893 0.1486

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            41468
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.603
_diffrn_reflns_theta_min         3.500
_diffrn_ambient_temperature      123.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5096
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -35.00   1.00  250.00    --  -18.71-178.00  90.00   74
  2  ω    -20.00  28.00   1.00  250.00    --   19.65  96.00 -67.00   48
  3  ω    -54.00  49.00   1.00  250.00    --   19.65 -57.00 -30.00  103
  4  ω    -59.00  53.00   1.00  250.00    --   19.65 -77.00  90.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0277908000
_diffrn_orient_matrix_UB_12      0.0212330000
_diffrn_orient_matrix_UB_13      -0.0172115000
_diffrn_orient_matrix_UB_21      -0.0039562000
_diffrn_orient_matrix_UB_22      -0.0349070000
_diffrn_orient_matrix_UB_23      -0.0279224000
_diffrn_orient_matrix_UB_31      -0.0580835000
_diffrn_orient_matrix_UB_32      0.0050930000
_diffrn_orient_matrix_UB_33      -0.0123145000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18298
_reflns_number_total             26612
_reflns_odcompleteness_completeness 99.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.530
_refine_diff_density_min         -2.018
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1244
_refine_ls_number_reflns         26612
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C5B \\sim C6B \\sim C4B \\sim C3B \\sim C7B \\sim O2A: within 1.6A with sigma
of 0.02 and sigma for terminal atoms of 0.02
3. Others
 Sof(C5B)=Sof(H5B)=Sof(C7B)=Sof(H7B)=Sof(C2B)=Sof(C6B)=Sof(H6B)=Sof(C4B)=
 Sof(H4B)=Sof(C3B)=Sof(H3B)=Sof(O2B)=1-FVAR(1)
 Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=Sof(C6A)=Sof(H6A)=Sof(C3A)=Sof(H3A)=
 Sof(C7A)=Sof(H7A)=Sof(C2A)=Sof(O2A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C26(H26), C24(H24), C27(H27), C25(H25), C21(H21), C17(H17),
 C18(H18), C19(H19), C20(H20), C11(H11), C14(H14), C13(H13), C10(H10), C12(H12),
  C5A(H5A), C5B(H5B), C7B(H7B), C4A(H4A), C6A(H6A), C3A(H3A), C7A(H7A),
 C6B(H6B), C4B(H4B), C3B(H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Mo4 Mo 0.38505(2) -0.27056(2) 0.72655(2) 0.01706(6) Uani 1 1 d . . . . .
Mo3 Mo 0.27509(2) -0.14260(2) 0.69697(2) 0.02143(6) Uani 1 1 d . . . . .
Mo2 Mo 0.65529(3) 0.12899(2) 0.93837(2) 0.03755(8) Uani 1 1 d . . . . .
Cu1 Cu 0.41661(4) -0.07934(2) 0.89059(2) 0.02451(9) Uani 1 1 d . . . . .
P3 P 0.45262(7) -0.12561(4) 0.77863(4) 0.02028(16) Uani 1 1 d . . . . .
P4 P 0.28497(7) -0.17185(5) 0.80054(4) 0.02092(16) Uani 1 1 d . . . . .
P2 P 0.45225(9) 0.05159(5) 0.93163(4) 0.02949(19) Uani 1 1 d . . . . .
Al1 Al 0.82476(7) 0.36279(5) 0.70485(4) 0.01546(17) Uani 1 1 d . . . . .
P1 P 0.54144(9) 0.12089(5) 1.02646(4) 0.0305(2) Uani 1 1 d . . . . .
F31 F 1.04993(15) 0.49282(10) 0.73320(9) 0.0242(4) Uani 1 1 d . . . . .
F46 F 0.90274(14) 0.31174(10) 0.82318(9) 0.0232(4) Uani 1 1 d . . . . .
F1 F 0.96500(14) 0.34337(10) 0.71595(8) 0.0203(3) Uani 1 1 d . . . . .
F10 F 0.65373(15) 0.24594(10) 0.76095(8) 0.0229(4) Uani 1 1 d . . . . .
F41 F 0.86147(16) 0.55399(10) 0.79864(9) 0.0260(4) Uani 1 1 d . . . . .
F17 F 0.94504(15) 0.57847(10) 0.68606(9) 0.0249(4) Uani 1 1 d . . . . .
F4 F 0.54509(16) 0.23443(11) 0.54620(9) 0.0290(4) Uani 1 1 d . . . . .
F11 F 0.56844(15) 0.12852(10) 0.69580(9) 0.0277(4) Uani 1 1 d . . . . .
F26 F 0.81300(15) 0.40924(11) 0.49859(8) 0.0252(4) Uani 1 1 d . . . . .
F24 F 0.58401(16) 0.37643(11) 0.49758(9) 0.0306(4) Uani 1 1 d . . . . .
F25 F 0.77537(15) 0.32080(10) 0.54035(8) 0.0234(4) Uani 1 1 d . . . . .
F38 F 0.61699(16) 0.49008(11) 0.76243(9) 0.0276(4) Uani 1 1 d . . . . .
F35 F 0.55580(15) 0.38470(10) 0.83228(9) 0.0267(4) Uani 1 1 d . . . . .
F19 F 0.71050(15) 0.56276(10) 0.68512(8) 0.0254(4) Uani 1 1 d . . . . .
F18 F 0.92806(15) 0.54620(10) 0.57951(9) 0.0264(4) Uani 1 1 d . . . . .
F40 F 0.83450(16) 0.59579(10) 0.90201(9) 0.0284(4) Uani 1 1 d . . . . .
F33 F 0.75542(16) 0.37162(10) 0.89685(9) 0.0267(4) Uani 1 1 d . . . . .
F23 F 0.60059(15) 0.40090(11) 0.60250(9) 0.0263(4) Uani 1 1 d . . . . .
F32 F 0.79816(16) 0.49479(11) 0.95599(8) 0.0285(4) Uani 1 1 d . . . . .
F3 F 0.71509(16) 0.14729(11) 0.53595(9) 0.0312(4) Uani 1 1 d . . . . .
F2 F 0.61936(17) 0.07363(10) 0.57741(9) 0.0325(4) Uani 1 1 d . . . . .
F22 F 0.67575(17) 0.51870(11) 0.51617(9) 0.0314(4) Uani 1 1 d . . . . .
F21 F 0.54438(16) 0.52302(12) 0.58315(10) 0.0354(5) Uani 1 1 d . . . . .
F34 F 0.56645(16) 0.44623(12) 0.93817(9) 0.0327(4) Uani 1 1 d . . . . .
F36 F 0.61087(17) 0.58058(11) 0.93128(9) 0.0337(5) Uani 1 1 d . . . . .
F30 F 1.26953(16) 0.45992(12) 0.74100(11) 0.0387(5) Uani 1 1 d . . . . .
F39 F 0.65292(18) 0.61132(11) 0.82796(10) 0.0350(5) Uani 1 1 d . . . . .
O11 O 0.77548(17) 0.40268(11) 0.78142(9) 0.0173(4) Uani 1 1 d . . . . .
F37 F 0.46831(16) 0.51131(12) 0.84860(10) 0.0342(5) Uani 1 1 d . . . . .
F5 F 0.46894(18) 0.11203(12) 0.49998(9) 0.0383(5) Uani 1 1 d . . . . .
F12 F 0.76675(17) 0.12577(12) 0.75077(10) 0.0332(5) Uani 1 1 d . . . . .
F8 F 0.50967(16) 0.30401(11) 0.68805(9) 0.0296(4) Uani 1 1 d . . . . .
F7 F 0.37830(17) 0.11060(12) 0.60267(10) 0.0387(5) Uani 1 1 d . . . . .
F20 F 0.76501(17) 0.63017(11) 0.62778(10) 0.0322(4) Uani 1 1 d . . . . .
F16 F 0.91744(16) 0.22170(11) 0.59499(9) 0.0293(4) Uani 1 1 d . . . . .
F9 F 0.41023(16) 0.22013(13) 0.71874(10) 0.0370(5) Uani 1 1 d . . . . .
F27 F 0.99421(18) 0.35246(12) 0.49993(9) 0.0366(5) Uani 1 1 d . . . . .
F6 F 0.34325(17) 0.21607(13) 0.58913(10) 0.0399(5) Uani 1 1 d . . . . .
O10 O 0.82489(16) 0.43011(11) 0.66684(9) 0.0160(4) Uani 1 1 d . . . . .
F42 F 1.04789(16) 0.58352(10) 0.90031(10) 0.0345(5) Uani 1 1 d . . . . .
O9 O 0.72736(17) 0.27684(11) 0.65525(10) 0.0177(4) Uani 1 1 d . . . . .
F45 F 1.12464(17) 0.28909(11) 0.84483(11) 0.0382(5) Uani 1 1 d . . . . .
F13 F 0.97938(19) 0.09134(14) 0.77578(11) 0.0462(6) Uani 1 1 d . . . . .
F43 F 1.26604(17) 0.55677(12) 0.92438(11) 0.0418(5) Uani 1 1 d . . . . .
F44 F 1.31161(17) 0.41004(13) 0.89859(12) 0.0483(6) Uani 1 1 d . . . . .
F28 F 1.2199(2) 0.33169(15) 0.51090(12) 0.0544(7) Uani 1 1 d . . . . .
O7 O 0.6076(2) -0.24248(14) 0.83449(12) 0.0355(6) Uani 1 1 d . . . . .
O1 O 0.5693(2) 0.31900(14) 1.09003(12) 0.0392(6) Uani 1 1 d . . . . .
F15 F 1.12706(18) 0.18484(15) 0.62225(12) 0.0542(7) Uani 1 1 d . . . . .
F29 F 1.36414(18) 0.38531(14) 0.63071(13) 0.0528(6) Uani 1 1 d . . . . .
O8 O 0.5774(2) -0.24879(15) 0.63765(13) 0.0401(6) Uani 1 1 d . . . . .
F14 F 1.16460(19) 0.11744(16) 0.71181(13) 0.0592(7) Uani 1 1 d . . . . .
O6 O 0.0213(2) -0.24472(16) 0.67739(14) 0.0450(7) Uani 1 1 d . . . . .
C22 C 0.5256(3) -0.25111(17) 0.79610(16) 0.0249(6) Uani 1 1 d . . . . .
O5 O 0.1811(3) -0.00070(16) 0.79454(13) 0.0511(8) Uani 1 1 d . . . . .
C23 C 0.5070(3) -0.25406(18) 0.67054(16) 0.0267(7) Uani 1 1 d . . . . .
O3 O 0.5439(3) 0.05750(16) 0.78731(13) 0.0568(8) Uani 1 1 d . . . . .
C34 C 0.6076(3) 0.20054(17) 0.69788(15) 0.0207(6) Uani 1 1 d . . . . .
C29 C 0.7054(2) 0.20192(17) 0.65228(15) 0.0191(6) Uani 1 1 d . . . . .
O4 O 0.7304(3) -0.03269(18) 0.91593(17) 0.0643(9) Uani 1 1 d . . . . .
C41 C 0.8748(2) 0.44410(16) 0.61724(14) 0.0168(5) Uani 1 1 d . . . . .
C53 C 0.8245(3) 0.45647(17) 0.84276(14) 0.0186(6) Uani 1 1 d . . . . .
C52 C 1.0854(3) 0.45197(17) 0.67622(16) 0.0215(6) Uani 1 1 d . . . . .
C51 C 1.2020(3) 0.43692(19) 0.68167(18) 0.0286(7) Uani 1 1 d . . . . .
C28 C 0.3905(3) -0.40013(17) 0.70035(16) 0.0251(7) Uani 1 1 d . . . . .
H28 H 0.466575 -0.417245 0.704125 0.030 Uiso 1 1 calc R . . . .
C45 C 0.6532(3) 0.41882(19) 0.55725(15) 0.0237(6) Uani 1 1 d . . . . .
C16 C 0.1156(3) -0.2084(2) 0.68597(16) 0.0308(7) Uani 1 1 d . . . . .
C59 C 0.9589(3) 0.44974(17) 0.86190(14) 0.0194(6) Uani 1 1 d . . . . .
C26 C 0.2132(3) -0.35577(18) 0.72433(16) 0.0291(7) Uani 1 1 d . . . . .
H26 H 0.148609 -0.337397 0.747397 0.035 Uiso 1 1 calc R . . . .
C58 C 0.8007(3) 0.53657(17) 0.84223(15) 0.0217(6) Uani 1 1 d . . . . .
C24 C 0.3296(3) -0.39376(17) 0.64301(15) 0.0242(6) Uani 1 1 d . . . . .
H24 H 0.358177 -0.405673 0.601766 0.029 Uiso 1 1 calc R . . . .
C47 C 1.0068(2) 0.42631(17) 0.61540(15) 0.0196(6) Uani 1 1 d . . . . .
C36 C 0.8498(3) 0.14051(18) 0.71533(16) 0.0251(7) Uani 1 1 d . . . . .
C27 C 0.3176(3) -0.37639(18) 0.75072(16) 0.0283(7) Uani 1 1 d . . . . .
H27 H 0.335762 -0.374666 0.794427 0.034 Uiso 1 1 calc R . . . .
C35 C 0.8252(3) 0.17380(17) 0.66932(15) 0.0215(6) Uani 1 1 d . . . . .
C44 C 0.6547(3) 0.5056(2) 0.57053(16) 0.0268(7) Uani 1 1 d . . . . .
C54 C 0.7495(3) 0.44228(18) 0.89508(14) 0.0208(6) Uani 1 1 d . . . . .
C32 C 0.4309(3) 0.1812(2) 0.60657(17) 0.0283(7) Uani 1 1 d . . . . .
C30 C 0.6421(3) 0.14739(18) 0.58090(15) 0.0224(6) Uani 1 1 d . . . . .
C31 C 0.5225(3) 0.16925(19) 0.55808(16) 0.0264(7) Uani 1 1 d . . . . .
C57 C 0.6638(3) 0.53884(18) 0.82433(16) 0.0239(6) Uani 1 1 d . . . . .
C64 C 0.9878(3) 0.37553(17) 0.84867(14) 0.0205(6) Uani 1 1 d . . . . .
C25 C 0.2205(3) -0.36698(17) 0.65779(16) 0.0250(7) Uani 1 1 d . . . . .
H25 H 0.161665 -0.357921 0.628315 0.030 Uiso 1 1 calc R . . . .
C46 C 0.7828(3) 0.39705(17) 0.55286(14) 0.0194(6) Uani 1 1 d . . . . .
C15 C 0.2157(3) -0.0537(2) 0.75998(17) 0.0345(8) Uani 1 1 d . . . . .
C62 C 1.1989(3) 0.4230(2) 0.88624(17) 0.0307(7) Uani 1 1 d . . . . .
C49 C 1.1759(3) 0.3707(2) 0.5656(2) 0.0356(8) Uani 1 1 d . . . . .
C61 C 1.1753(3) 0.4964(2) 0.89909(16) 0.0293(7) Uani 1 1 d . . . . .
C1 C 0.5138(3) 0.27009(19) 1.04519(17) 0.0335(8) Uani 1 1 d . . . . .
C21 C 0.2186(4) -0.0912(2) 0.62040(17) 0.0381(9) Uani 1 1 d . . . . .
H21 H 0.148411 -0.066720 0.623447 0.046 Uiso 1 1 calc R . . . .
C40 C 0.9243(3) 0.18798(18) 0.63832(16) 0.0251(7) Uani 1 1 d . . . . .
C43 C 0.7519(3) 0.55848(18) 0.62897(15) 0.0223(6) Uani 1 1 d . . . . .
C42 C 0.8768(3) 0.53179(17) 0.62811(14) 0.0198(6) Uani 1 1 d . . . . .
C60 C 1.0579(3) 0.50931(18) 0.88674(15) 0.0239(6) Uani 1 1 d . . . . .
C37 C 0.9618(3) 0.1222(2) 0.72957(18) 0.0325(8) Uani 1 1 d . . . . .
C55 C 0.6124(3) 0.44700(19) 0.88370(15) 0.0239(6) Uani 1 1 d . . . . .
C63 C 1.1042(3) 0.36195(19) 0.86015(16) 0.0258(7) Uani 1 1 d . . . . .
C48 C 1.0578(3) 0.38422(19) 0.56113(17) 0.0273(7) Uani 1 1 d . . . . .
C33 C 0.4898(3) 0.2290(2) 0.67881(16) 0.0256(7) Uani 1 1 d . . . . .
C17 C 0.2209(3) -0.1706(2) 0.58451(16) 0.0346(8) Uani 1 1 d . . . . .
H17 H 0.153098 -0.208871 0.559167 0.042 Uiso 1 1 calc R . . . .
C18 C 0.3418(3) -0.1824(2) 0.59318(16) 0.0323(8) Uani 1 1 d . . . . .
H18 H 0.370297 -0.230390 0.574514 0.039 Uiso 1 1 calc R . . . .
C50 C 1.2496(3) 0.3974(2) 0.6260(2) 0.0374(9) Uani 1 1 d . . . . .
C56 C 0.5867(3) 0.52007(19) 0.87245(15) 0.0261(7) Uani 1 1 d . . . . .
C19 C 0.4141(4) -0.1109(2) 0.63437(17) 0.0374(9) Uani 1 1 d . . . . .
H19 H 0.499336 -0.102423 0.648463 0.045 Uiso 1 1 calc R . . . .
C39 C 1.0367(3) 0.1689(2) 0.65274(19) 0.0346(8) Uani 1 1 d . . . . .
C38 C 1.0559(3) 0.1364(2) 0.69881(19) 0.0371(9) Uani 1 1 d . . . . .
C20 C 0.3375(4) -0.0546(2) 0.65078(18) 0.0404(9) Uani 1 1 d . . . . .
H20 H 0.361851 -0.001165 0.677706 0.049 Uiso 1 1 calc R . . . .
C11 C 0.7479(4) 0.2606(2) 0.9744(2) 0.0450(10) Uani 1 1 d . . . . .
H11 H 0.702974 0.302401 0.983284 0.054 Uiso 1 1 calc R . . . .
C14 C 0.8547(5) 0.1697(3) 0.9865(2) 0.0590(12) Uani 1 1 d . . . . .
H14 H 0.894568 0.138873 1.005440 0.071 Uiso 1 1 calc R . . . .
C8 C 0.5828(4) 0.0837(2) 0.84257(18) 0.0443(10) Uani 1 1 d . . . . .
C13 C 0.8468(4) 0.1621(3) 0.9198(2) 0.0565(12) Uani 1 1 d . . . . .
H13 H 0.880510 0.125700 0.886182 0.068 Uiso 1 1 calc R . . . .
C9 C 0.6991(4) 0.0253(2) 0.9245(2) 0.0453(10) Uani 1 1 d . . . . .
C10 C 0.7936(4) 0.2307(2) 1.0205(2) 0.0508(11) Uani 1 1 d . . . . .
H10 H 0.784910 0.248143 1.065924 0.061 Uiso 1 1 calc R . . . .
C12 C 0.7803(4) 0.2179(2) 0.9126(2) 0.0511(11) Uani 1 1 d . . . . .
H12 H 0.760273 0.225894 0.872767 0.061 Uiso 1 1 calc R . . . .
C5A C 0.2180(13) 0.1553(9) 1.0122(6) 0.035(2) Uani 0.512(4) 1 d . . P A 1
H5A H 0.217985 0.131158 1.043497 0.042 Uiso 0.512(4) 1 calc R . P A 1
C5B C 0.4554(17) 0.2280(8) 0.8752(9) 0.040(3) Uani 0.488(4) 1 d . U P A 2
H5B H 0.529238 0.229840 0.857621 0.048 Uiso 0.488(4) 1 calc R . P A 2
C7B C 0.3060(7) 0.2633(4) 0.9404(4) 0.0349(17) Uani 0.488(4) 1 d . U P A 2
H7B H 0.262505 0.291632 0.973613 0.042 Uiso 0.488(4) 1 calc R . P A 2
C4A C 0.2410(7) 0.2340(4) 1.0265(3) 0.0340(17) Uani 0.512(4) 1 d . . P A 1
H4A H 0.259729 0.273233 1.069683 0.041 Uiso 0.512(4) 1 calc R . P A 1
C6A C 0.1938(6) 0.1160(4) 0.9413(4) 0.0359(17) Uani 0.512(4) 1 d . . P A 1
H6A H 0.174777 0.061470 0.917614 0.043 Uiso 0.512(4) 1 calc R . P A 1
C3A C 0.2324(7) 0.2473(4) 0.9670(4) 0.0379(18) Uani 0.512(4) 1 d . . P A 1
H3A H 0.243434 0.296209 0.962738 0.046 Uiso 0.512(4) 1 calc R . P A 1
C7A C 0.2035(8) 0.1720(5) 0.9141(4) 0.0401(19) Uani 0.512(4) 1 d . . P A 1
H7A H 0.192809 0.162465 0.868228 0.048 Uiso 0.512(4) 1 calc R . P A 1
C2B C 0.2991(9) 0.1644(5) 1.0135(4) 0.0348(18) Uani 0.488(4) 1 d . . P A 2
C6B C 0.4222(7) 0.2889(4) 0.9295(3) 0.0360(18) Uani 0.488(4) 1 d . U P A 2
H6B H 0.470528 0.338200 0.953991 0.043 Uiso 0.488(4) 1 calc R . P A 2
C4B C 0.3596(8) 0.1653(5) 0.8530(4) 0.0404(19) Uani 0.488(4) 1 d . U P A 2
H4B H 0.357520 0.116873 0.817944 0.049 Uiso 0.488(4) 1 calc R . P A 2
C2A C 0.4543(8) 0.2211(5) 0.9052(4) 0.036(2) Uani 0.512(4) 1 d . . P A 1
C3B C 0.2658(9) 0.1868(5) 0.8919(4) 0.041(2) Uani 0.488(4) 1 d . U P A 2
H3B H 0.189456 0.155507 0.886548 0.050 Uiso 0.488(4) 1 calc R . P A 2
O2B O 0.2192(10) 0.1550(7) 1.0376(5) 0.052(2) Uani 0.488(4) 1 d . . P A 2
O2A O 0.4752(12) 0.2485(5) 0.8681(6) 0.049(2) Uani 0.512(4) 1 d . U P A 1
Mo1 Mo 0.41351(4) 0.18507(2) 0.96762(2) 0.04600(10) Uani 1 1 d . . . . .


_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
Mo4 Mo3 3.0552(4) . ?
Mo4 P3 2.5217(8) . ?
Mo4 P4 2.4458(8) . ?
Mo4 C22 1.982(3) . ?
Mo4 C23 1.999(3) . ?
Mo4 C28 2.293(3) . ?
Mo4 C26 2.341(3) . ?
Mo4 C24 2.335(3) . ?
Mo4 C27 2.300(3) . ?
Mo4 C25 2.375(3) . ?
Mo3 P3 2.4494(8) . ?
Mo3 P4 2.5233(8) . ?
Mo3 C16 1.990(4) . ?
Mo3 C15 1.975(4) . ?
Mo3 C21 2.295(3) . ?
Mo3 C17 2.333(3) . ?
Mo3 C18 2.358(3) . ?
Mo3 C19 2.342(4) . ?
Mo3 C20 2.309(4) . ?
Mo2 P2 2.5137(10) . ?
Mo2 P1 2.4632(10) . ?
Mo2 C11 2.371(4) . ?
Mo2 C14 2.289(5) . ?
Mo2 C8 2.004(4) . ?
Mo2 C13 2.282(5) . ?
Mo2 C9 1.981(4) . ?
Mo2 C10 2.357(4) . ?
Mo2 C12 2.318(4) . ?
Mo2 Mo1 3.0599(6) . ?
Cu1 P3 2.3888(9) . ?
Cu1 P4 2.3312(9) . ?
Cu1 P2 2.2559(9) . ?
Cu1 P1 2.2573(9) 2_657 ?
P3 P4 2.1500(11) . ?
P2 P1 2.0855(12) . ?
P2 Mo1 2.4394(9) . ?
Al1 F1 1.6665(17) . ?
Al1 O11 1.751(2) . ?
Al1 O10 1.748(2) . ?
Al1 O9 1.748(2) . ?
P1 Mo1 2.5145(9) . ?
F31 C52 1.337(3) . ?
F46 C64 1.340(3) . ?
F10 C34 1.346(3) . ?
F41 C58 1.340(3) . ?
F17 C42 1.347(3) . ?
F4 C31 1.341(4) . ?
F11 C34 1.353(3) . ?
F26 C46 1.361(3) . ?
F24 C45 1.360(3) . ?
F25 C46 1.344(3) . ?
F38 C57 1.344(4) . ?
F35 C55 1.331(4) . ?
F19 C43 1.341(3) . ?
F18 C42 1.357(3) . ?
F40 C58 1.359(3) . ?
F33 C54 1.348(3) . ?
F23 C45 1.328(3) . ?
F32 C54 1.354(3) . ?
F3 C30 1.344(3) . ?
F2 C30 1.349(3) . ?
F22 C44 1.342(4) . ?
F21 C44 1.344(3) . ?
F34 C55 1.354(3) . ?
F36 C56 1.351(4) . ?
F30 C51 1.333(4) . ?
F39 C57 1.352(3) . ?
O11 C53 1.369(3) . ?
F37 C56 1.345(3) . ?
F5 C31 1.358(4) . ?
F12 C36 1.339(4) . ?
F8 C33 1.334(4) . ?
F7 C32 1.354(4) . ?
F20 C43 1.345(3) . ?
F16 C40 1.321(4) . ?
F9 C33 1.350(3) . ?
F27 C48 1.342(4) . ?
F6 C32 1.338(4) . ?
O10 C41 1.367(3) . ?
F42 C60 1.333(3) . ?
O9 C29 1.374(3) . ?
F45 C63 1.335(3) . ?
F13 C37 1.348(4) . ?
F43 C61 1.337(4) . ?
F44 C62 1.332(3) . ?
F28 C49 1.338(4) . ?
O7 C22 1.137(4) . ?
O1 C1 1.135(4) . ?
F15 C39 1.332(4) . ?
F29 C50 1.329(4) . ?
O8 C23 1.142(4) . ?
F14 C38 1.339(4) . ?
O6 C16 1.148(4) . ?
O5 C15 1.146(4) . ?
O3 C8 1.148(4) . ?
C34 C29 1.562(4) . ?
C34 C33 1.553(4) . ?
C29 C35 1.556(4) . ?
C29 C30 1.567(4) . ?
O4 C9 1.137(5) . ?
C41 C47 1.553(4) . ?
C41 C46 1.560(4) . ?
C41 C42 1.570(4) . ?
C53 C59 1.554(4) . ?
C53 C58 1.558(4) . ?
C53 C54 1.570(4) . ?
C52 C51 1.370(4) . ?
C52 C47 1.412(4) . ?
C51 C50 1.376(5) . ?
C28 C24 1.423(4) . ?
C28 C27 1.414(5) . ?
C45 C44 1.542(5) . ?
C45 C46 1.556(4) . ?
C59 C64 1.397(4) . ?
C59 C60 1.387(4) . ?
C26 C27 1.409(5) . ?
C26 C25 1.413(4) . ?
C58 C57 1.553(4) . ?
C24 C25 1.397(4) . ?
C47 C48 1.389(4) . ?
C36 C35 1.389(4) . ?
C36 C37 1.373(4) . ?
C35 C40 1.408(4) . ?
C44 C43 1.538(4) . ?
C54 C55 1.549(4) . ?
C32 C31 1.529(5) . ?
C32 C33 1.543(5) . ?
C30 C31 1.534(4) . ?
C57 C56 1.541(5) . ?
C64 C63 1.373(4) . ?
C62 C61 1.363(5) . ?
C62 C63 1.373(4) . ?
C49 C48 1.376(4) . ?
C49 C50 1.377(5) . ?
C61 C60 1.383(4) . ?
C1 Mo1 1.985(4) . ?
C21 C17 1.413(5) . ?
C21 C20 1.403(5) . ?
C40 C39 1.386(4) . ?
C43 C42 1.538(4) . ?
C37 C38 1.360(5) . ?
C55 C56 1.529(4) . ?
C17 C18 1.403(5) . ?
C18 C19 1.412(5) . ?
C19 C20 1.405(5) . ?
C39 C38 1.370(5) . ?
C11 C10 1.407(6) . ?
C11 C12 1.413(5) . ?
C14 C13 1.414(6) . ?
C14 C10 1.412(6) . ?
C13 C12 1.397(6) . ?
C5A C4A 1.379(17) . ?
C5A C6A 1.442(14) . ?
C5A Mo1 2.573(13) . ?
C5B C6B 1.437(19) . ?
C5B C4B 1.399(17) . ?
C5B Mo1 2.506(15) . ?
C7B C6B 1.408(11) . ?
C7B C3B 1.429(11) . ?
C7B Mo1 2.204(7) . ?
C4A C3A 1.415(10) . ?
C4A Mo1 2.510(7) . ?
C6A C7A 1.385(11) . ?
C6A Mo1 2.551(7) . ?
C3A C7A 1.441(10) . ?
C3A Mo1 2.454(7) . ?
C7A Mo1 2.466(8) . ?
C2B O2B 1.113(12) . ?
C2B Mo1 1.800(9) . ?
C6B Mo1 2.377(6) . ?
C4B C3B 1.423(13) . ?
C4B Mo1 2.412(7) . ?
C2A O2A 1.139(12) . ?
C2A Mo1 1.810(9) . ?
C3B Mo1 2.238(7) . ?

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
P3 Mo4 Mo3 51.016(19) . . ?
P4 Mo4 Mo3 53.215(19) . . ?
P4 Mo4 P3 51.26(3) . . ?
C22 Mo4 Mo3 124.06(9) . . ?
C22 Mo4 P3 73.08(9) . . ?
C22 Mo4 P4 92.56(9) . . ?
C22 Mo4 C23 86.46(13) . . ?
C22 Mo4 C28 86.58(12) . . ?
C22 Mo4 C26 117.24(13) . . ?
C22 Mo4 C24 119.44(11) . . ?
C22 Mo4 C27 85.59(12) . . ?
C22 Mo4 C25 142.67(12) . . ?
C23 Mo4 Mo3 84.27(9) . . ?
C23 Mo4 P3 78.16(9) . . ?
C23 Mo4 P4 126.83(9) . . ?
C23 Mo4 C28 96.43(12) . . ?
C23 Mo4 C26 141.97(12) . . ?
C23 Mo4 C24 84.68(12) . . ?
C23 Mo4 C27 131.99(12) . . ?
C23 Mo4 C25 108.74(12) . . ?
C28 Mo4 Mo3 149.26(8) . . ?
C28 Mo4 P3 159.15(8) . . ?
C28 Mo4 P4 136.63(9) . . ?
C28 Mo4 C26 58.87(12) . . ?
C28 Mo4 C24 35.79(10) . . ?
C28 Mo4 C27 35.87(11) . . ?
C28 Mo4 C25 58.59(11) . . ?
C26 Mo4 Mo3 102.83(9) . . ?
C26 Mo4 P3 135.03(8) . . ?
C26 Mo4 P4 83.85(8) . . ?
C26 Mo4 C25 34.86(11) . . ?
C24 Mo4 Mo3 114.39(8) . . ?
C24 Mo4 P3 158.24(8) . . ?
C24 Mo4 P4 137.88(8) . . ?
C24 Mo4 C26 58.15(11) . . ?
C24 Mo4 C25 34.50(11) . . ?
C27 Mo4 Mo3 137.21(9) . . ?
C27 Mo4 P3 142.43(8) . . ?
C27 Mo4 P4 100.79(9) . . ?
C27 Mo4 C26 35.33(12) . . ?
C27 Mo4 C24 59.23(11) . . ?
C27 Mo4 C25 58.65(11) . . ?
C25 Mo4 Mo3 91.95(8) . . ?
C25 Mo4 P3 142.25(8) . . ?
C25 Mo4 P4 103.58(8) . . ?
P3 Mo3 Mo4 53.155(19) . . ?
P3 Mo3 P4 51.21(3) . . ?
P4 Mo3 Mo4 50.922(19) . . ?
C16 Mo3 Mo4 85.20(10) . . ?
C16 Mo3 P3 125.50(10) . . ?
C16 Mo3 P4 76.02(10) . . ?
C16 Mo3 C21 96.65(14) . . ?
C16 Mo3 C17 83.53(14) . . ?
C16 Mo3 C18 107.23(13) . . ?
C16 Mo3 C19 140.81(13) . . ?
C16 Mo3 C20 131.98(14) . . ?
C15 Mo3 Mo4 127.15(10) . . ?
C15 Mo3 P3 90.73(10) . . ?
C15 Mo3 P4 76.74(10) . . ?
C15 Mo3 C16 89.32(15) . . ?
C15 Mo3 C21 84.99(14) . . ?
C15 Mo3 C17 117.72(13) . . ?
C15 Mo3 C18 140.71(14) . . ?
C15 Mo3 C19 115.38(15) . . ?
C15 Mo3 C20 83.90(15) . . ?
C21 Mo3 Mo4 147.86(10) . . ?
C21 Mo3 P3 137.62(11) . . ?
C21 Mo3 P4 160.29(10) . . ?
C21 Mo3 C17 35.56(13) . . ?
C21 Mo3 C18 58.37(13) . . ?
C21 Mo3 C19 58.66(14) . . ?
C21 Mo3 C20 35.48(13) . . ?
C17 Mo3 Mo4 113.77(9) . . ?
C17 Mo3 P3 140.97(9) . . ?
C17 Mo3 P4 154.99(10) . . ?
C17 Mo3 C18 34.79(12) . . ?
C17 Mo3 C19 58.46(13) . . ?
C18 Mo3 Mo4 90.32(8) . . ?
C18 Mo3 P3 106.43(9) . . ?
C18 Mo3 P4 141.14(9) . . ?
C19 Mo3 Mo4 100.68(9) . . ?
C19 Mo3 P3 86.11(9) . . ?
C19 Mo3 P4 136.74(9) . . ?
C19 Mo3 C18 34.96(13) . . ?
C20 Mo3 Mo4 134.97(10) . . ?
C20 Mo3 P3 102.14(10) . . ?
C20 Mo3 P4 145.98(10) . . ?
C20 Mo3 C17 58.95(13) . . ?
C20 Mo3 C18 58.35(13) . . ?
C20 Mo3 C19 35.15(13) . . ?
P2 Mo2 Mo1 50.76(2) . . ?
P1 Mo2 P2 49.53(3) . . ?
P1 Mo2 Mo1 52.83(2) . . ?
C11 Mo2 P2 138.94(11) . . ?
C11 Mo2 P1 105.66(10) . . ?
C11 Mo2 Mo1 88.39(11) . . ?
C14 Mo2 P2 148.38(12) . . ?
C14 Mo2 P1 105.86(12) . . ?
C14 Mo2 C11 58.17(16) . . ?
C14 Mo2 C10 35.35(15) . . ?
C14 Mo2 C12 58.82(17) . . ?
C14 Mo2 Mo1 135.96(12) . . ?
C8 Mo2 P2 74.05(12) . . ?
C8 Mo2 P1 122.95(12) . . ?
C8 Mo2 C11 113.02(14) . . ?
C8 Mo2 C14 129.77(17) . . ?
C8 Mo2 C13 94.68(17) . . ?
C8 Mo2 C10 144.84(15) . . ?
C8 Mo2 C12 86.49(15) . . ?
C8 Mo2 Mo1 87.49(13) . . ?
C13 Mo2 P2 161.58(12) . . ?
C13 Mo2 P1 141.86(12) . . ?
C13 Mo2 C11 58.70(15) . . ?
C13 Mo2 C14 36.03(16) . . ?
C13 Mo2 C10 59.40(16) . . ?
C13 Mo2 C12 35.35(15) . . ?
C13 Mo2 Mo1 145.08(12) . . ?
C9 Mo2 P2 78.47(12) . . ?
C9 Mo2 P1 89.80(12) . . ?
C9 Mo2 C11 140.21(17) . . ?
C9 Mo2 C14 82.52(17) . . ?
C9 Mo2 C8 86.26(16) . . ?
C9 Mo2 C13 86.42(17) . . ?
C9 Mo2 C10 112.85(17) . . ?
C9 Mo2 C12 120.11(16) . . ?
C9 Mo2 Mo1 128.48(12) . . ?
C10 Mo2 P2 136.68(11) . . ?
C10 Mo2 P1 87.74(11) . . ?
C10 Mo2 C11 34.63(14) . . ?
C10 Mo2 Mo1 100.93(11) . . ?
C12 Mo2 P2 152.55(12) . . ?
C12 Mo2 P1 140.70(11) . . ?
C12 Mo2 C11 35.05(14) . . ?
C12 Mo2 C10 58.51(15) . . ?
C12 Mo2 Mo1 110.44(12) . . ?
P4 Cu1 P3 54.18(3) . . ?
P2 Cu1 P3 108.64(3) . . ?
P2 Cu1 P4 133.06(3) . . ?
P2 Cu1 P1 109.01(3) . 2_657 ?
P1 Cu1 P3 132.20(3) 2_657 . ?
P1 Cu1 P4 112.81(3) 2_657 . ?
Mo3 P3 Mo4 75.83(2) . . ?
Cu1 P3 Mo4 109.29(3) . . ?
Cu1 P3 Mo3 114.66(3) . . ?
P4 P3 Mo4 62.54(3) . . ?
P4 P3 Mo3 66.17(3) . . ?
P4 P3 Cu1 61.55(3) . . ?
Mo4 P4 Mo3 75.86(2) . . ?
Cu1 P4 Mo4 113.95(3) . . ?
Cu1 P4 Mo3 114.01(3) . . ?
P3 P4 Mo4 66.19(3) . . ?
P3 P4 Mo3 62.62(3) . . ?
P3 P4 Cu1 64.28(3) . . ?
Cu1 P2 Mo2 122.84(4) . . ?
Cu1 P2 Mo1 159.91(5) . . ?
P1 P2 Mo2 63.97(4) . . ?
P1 P2 Cu1 124.58(4) . . ?
P1 P2 Mo1 66.99(3) . . ?
Mo1 P2 Mo2 76.29(3) . . ?
F1 Al1 O11 109.67(9) . . ?
F1 Al1 O10 109.60(9) . . ?
F1 Al1 O9 109.07(10) . . ?
O10 Al1 O11 108.60(10) . . ?
O10 Al1 O9 110.00(10) . . ?
O9 Al1 O11 109.90(10) . . ?
Mo2 P1 Mo1 75.86(3) . . ?
Cu1 P1 Mo2 132.22(4) 2_657 . ?
Cu1 P1 Mo1 151.72(5) 2_657 . ?
P2 P1 Mo2 66.49(4) . . ?
P2 P1 Cu1 125.40(5) . 2_657 ?
P2 P1 Mo1 63.25(3) . . ?
C53 O11 Al1 136.48(18) . . ?
C41 O10 Al1 138.47(17) . . ?
C29 O9 Al1 136.85(18) . . ?
O7 C22 Mo4 177.4(3) . . ?
O8 C23 Mo4 176.2(3) . . ?
F10 C34 F11 107.9(2) . . ?
F10 C34 C29 109.8(2) . . ?
F10 C34 C33 108.0(2) . . ?
F11 C34 C29 113.1(2) . . ?
F11 C34 C33 104.3(2) . . ?
C33 C34 C29 113.4(2) . . ?
O9 C29 C34 106.0(2) . . ?
O9 C29 C35 111.5(2) . . ?
O9 C29 C30 109.0(2) . . ?
C34 C29 C30 105.3(2) . . ?
C35 C29 C34 115.4(2) . . ?
C35 C29 C30 109.4(2) . . ?
O10 C41 C47 112.1(2) . . ?
O10 C41 C46 105.7(2) . . ?
O10 C41 C42 108.9(2) . . ?
C47 C41 C46 115.4(2) . . ?
C47 C41 C42 108.8(2) . . ?
C46 C41 C42 105.8(2) . . ?
O11 C53 C59 111.5(2) . . ?
O11 C53 C58 106.2(2) . . ?
O11 C53 C54 108.9(2) . . ?
C59 C53 C58 116.3(2) . . ?
C59 C53 C54 108.1(2) . . ?
C58 C53 C54 105.4(2) . . ?
F31 C52 C51 115.1(3) . . ?
F31 C52 C47 121.6(2) . . ?
C51 C52 C47 123.2(3) . . ?
F30 C51 C52 120.1(3) . . ?
F30 C51 C50 119.7(3) . . ?
C52 C51 C50 120.2(3) . . ?
C24 C28 Mo4 73.74(17) . . ?
C27 C28 Mo4 72.34(17) . . ?
C27 C28 C24 107.7(3) . . ?
F24 C45 C44 108.3(2) . . ?
F24 C45 C46 106.9(2) . . ?
F23 C45 F24 107.4(2) . . ?
F23 C45 C44 109.7(3) . . ?
F23 C45 C46 112.8(2) . . ?
C44 C45 C46 111.5(2) . . ?
O6 C16 Mo3 176.5(3) . . ?
C64 C59 C53 117.8(3) . . ?
C60 C59 C53 127.3(3) . . ?
C60 C59 C64 114.7(3) . . ?
C27 C26 Mo4 70.74(18) . . ?
C27 C26 C25 108.5(3) . . ?
C25 C26 Mo4 73.90(18) . . ?
F41 C58 F40 108.0(2) . . ?
F41 C58 C53 109.9(2) . . ?
F41 C58 C57 108.4(2) . . ?
F40 C58 C53 113.4(2) . . ?
F40 C58 C57 103.8(2) . . ?
C57 C58 C53 112.9(2) . . ?
C28 C24 Mo4 70.47(16) . . ?
C25 C24 Mo4 74.31(18) . . ?
C25 C24 C28 108.3(3) . . ?
C52 C47 C41 117.5(2) . . ?
C48 C47 C41 128.2(3) . . ?
C48 C47 C52 114.2(3) . . ?
F12 C36 C35 122.4(3) . . ?
F12 C36 C37 114.6(3) . . ?
C37 C36 C35 122.9(3) . . ?
C28 C27 Mo4 71.79(17) . . ?
C26 C27 Mo4 73.94(18) . . ?
C26 C27 C28 107.6(3) . . ?
C36 C35 C29 127.7(3) . . ?
C36 C35 C40 114.9(3) . . ?
C40 C35 C29 117.3(3) . . ?
F22 C44 F21 107.9(2) . . ?
F22 C44 C45 109.3(3) . . ?
F22 C44 C43 109.2(3) . . ?
F21 C44 C45 108.5(3) . . ?
F21 C44 C43 109.4(3) . . ?
C43 C44 C45 112.4(2) . . ?
F33 C54 F32 106.6(2) . . ?
F33 C54 C53 111.3(2) . . ?
F33 C54 C55 106.0(2) . . ?
F32 C54 C53 109.3(2) . . ?
F32 C54 C55 108.1(2) . . ?
C55 C54 C53 115.2(2) . . ?
F7 C32 C31 108.3(3) . . ?
F7 C32 C33 108.4(3) . . ?
F6 C32 F7 107.8(2) . . ?
F6 C32 C31 109.7(3) . . ?
F6 C32 C33 109.5(3) . . ?
C31 C32 C33 113.0(2) . . ?
F3 C30 F2 106.5(2) . . ?
F3 C30 C29 111.2(2) . . ?
F3 C30 C31 106.4(2) . . ?
F2 C30 C29 109.6(2) . . ?
F2 C30 C31 108.3(2) . . ?
C31 C30 C29 114.4(2) . . ?
F4 C31 F5 107.0(2) . . ?
F4 C31 C32 108.0(3) . . ?
F4 C31 C30 110.1(2) . . ?
F5 C31 C32 108.1(2) . . ?
F5 C31 C30 108.5(3) . . ?
C32 C31 C30 114.9(3) . . ?
F38 C57 F39 107.0(2) . . ?
F38 C57 C58 112.6(2) . . ?
F38 C57 C56 108.7(3) . . ?
F39 C57 C58 108.1(2) . . ?
F39 C57 C56 108.2(2) . . ?
C56 C57 C58 112.0(2) . . ?
F46 C64 C59 122.0(3) . . ?
F46 C64 C63 114.8(3) . . ?
C63 C64 C59 123.2(3) . . ?
C26 C25 Mo4 71.25(18) . . ?
C24 C25 Mo4 71.19(17) . . ?
C24 C25 C26 107.9(3) . . ?
F26 C46 C41 113.9(2) . . ?
F26 C46 C45 103.7(2) . . ?
F25 C46 F26 108.0(2) . . ?
F25 C46 C41 109.4(2) . . ?
F25 C46 C45 108.7(2) . . ?
C45 C46 C41 112.9(2) . . ?
O5 C15 Mo3 177.0(3) . . ?
F44 C62 C61 121.0(3) . . ?
F44 C62 C63 120.0(3) . . ?
C61 C62 C63 118.9(3) . . ?
F28 C49 C48 119.8(3) . . ?
F28 C49 C50 119.7(3) . . ?
C48 C49 C50 120.6(3) . . ?
F43 C61 C62 120.0(3) . . ?
F43 C61 C60 119.4(3) . . ?
C62 C61 C60 120.6(3) . . ?
O1 C1 Mo1 178.8(3) . . ?
C17 C21 Mo3 73.69(19) . . ?
C20 C21 Mo3 72.83(19) . . ?
C20 C21 C17 108.4(3) . . ?
F16 C40 C35 122.6(3) . . ?
F16 C40 C39 115.6(3) . . ?
C39 C40 C35 121.7(3) . . ?
F19 C43 F20 107.6(2) . . ?
F19 C43 C44 108.3(2) . . ?
F19 C43 C42 109.9(2) . . ?
F20 C43 C44 108.0(2) . . ?
F20 C43 C42 108.7(2) . . ?
C44 C43 C42 114.1(2) . . ?
F17 C42 F18 107.3(2) . . ?
F17 C42 C41 110.9(2) . . ?
F17 C42 C43 106.0(2) . . ?
F18 C42 C41 109.0(2) . . ?
F18 C42 C43 107.8(2) . . ?
C43 C42 C41 115.4(2) . . ?
F42 C60 C59 123.0(3) . . ?
F42 C60 C61 114.4(3) . . ?
C61 C60 C59 122.6(3) . . ?
F13 C37 C36 119.5(3) . . ?
F13 C37 C38 119.6(3) . . ?
C38 C37 C36 120.9(3) . . ?
F35 C55 F34 108.2(3) . . ?
F35 C55 C54 109.7(2) . . ?
F35 C55 C56 109.1(2) . . ?
F34 C55 C54 107.3(2) . . ?
F34 C55 C56 108.7(2) . . ?
C56 C55 C54 113.8(3) . . ?
F45 C63 C64 119.5(3) . . ?
F45 C63 C62 120.5(3) . . ?
C62 C63 C64 120.0(3) . . ?
F27 C48 C47 122.2(3) . . ?
F27 C48 C49 114.7(3) . . ?
C49 C48 C47 123.1(3) . . ?
F8 C33 F9 107.5(3) . . ?
F8 C33 C34 112.1(2) . . ?
F8 C33 C32 109.1(2) . . ?
F9 C33 C34 107.5(2) . . ?
F9 C33 C32 108.3(3) . . ?
C32 C33 C34 112.0(3) . . ?
C21 C17 Mo3 70.76(19) . . ?
C18 C17 Mo3 73.58(18) . . ?
C18 C17 C21 107.4(3) . . ?
C17 C18 Mo3 71.63(19) . . ?
C17 C18 C19 108.4(3) . . ?
C19 C18 Mo3 71.9(2) . . ?
F29 C50 C51 120.5(3) . . ?
F29 C50 C49 120.9(3) . . ?
C51 C50 C49 118.6(3) . . ?
F36 C56 C57 108.8(3) . . ?
F36 C56 C55 108.4(3) . . ?
F37 C56 F36 108.2(2) . . ?
F37 C56 C57 108.9(2) . . ?
F37 C56 C55 109.5(3) . . ?
C55 C56 C57 113.0(2) . . ?
C18 C19 Mo3 73.1(2) . . ?
C20 C19 Mo3 71.2(2) . . ?
C20 C19 C18 107.8(3) . . ?
F15 C39 C40 118.6(3) . . ?
F15 C39 C38 120.6(3) . . ?
C38 C39 C40 120.8(3) . . ?
F14 C38 C37 121.0(3) . . ?
F14 C38 C39 120.2(3) . . ?
C37 C38 C39 118.7(3) . . ?
C21 C20 Mo3 71.7(2) . . ?
C21 C20 C19 108.0(3) . . ?
C19 C20 Mo3 73.7(2) . . ?
C10 C11 Mo2 72.2(2) . . ?
C10 C11 C12 108.2(4) . . ?
C12 C11 Mo2 70.4(2) . . ?
C13 C14 Mo2 71.7(3) . . ?
C10 C14 Mo2 75.0(3) . . ?
C10 C14 C13 108.9(4) . . ?
O3 C8 Mo2 178.4(4) . . ?
C14 C13 Mo2 72.2(3) . . ?
C12 C13 Mo2 73.7(3) . . ?
C12 C13 C14 107.2(4) . . ?
O4 C9 Mo2 176.2(4) . . ?
C11 C10 Mo2 73.2(2) . . ?
C11 C10 C14 107.0(4) . . ?
C14 C10 Mo2 69.7(3) . . ?
C11 C12 Mo2 74.5(2) . . ?
C13 C12 Mo2 70.9(2) . . ?
C13 C12 C11 108.6(4) . . ?
C4A C5A C6A 107.9(8) . . ?
C4A C5A Mo1 71.7(6) . . ?
C6A C5A Mo1 72.8(6) . . ?
C6B C5B Mo1 68.0(7) . . ?
C4B C5B C6B 107.7(13) . . ?
C4B C5B Mo1 69.8(6) . . ?
C6B C7B C3B 107.1(7) . . ?
C6B C7B Mo1 79.0(4) . . ?
C3B C7B Mo1 72.5(4) . . ?
C5A C4A C3A 109.4(7) . . ?
C5A C4A Mo1 76.8(6) . . ?
C3A C4A Mo1 71.3(4) . . ?
C5A C6A Mo1 74.5(7) . . ?
C7A C6A C5A 107.7(8) . . ?
C7A C6A Mo1 70.6(4) . . ?
C4A C3A C7A 106.5(7) . . ?
C4A C3A Mo1 75.6(4) . . ?
C7A C3A Mo1 73.4(4) . . ?
C6A C7A C3A 108.5(7) . . ?
C6A C7A Mo1 77.4(4) . . ?
C3A C7A Mo1 72.5(4) . . ?
O2B C2B Mo1 171.5(9) . . ?
C5B C6B Mo1 77.9(6) . . ?
C7B C6B C5B 108.6(9) . . ?
C7B C6B Mo1 65.5(4) . . ?
C5B C4B C3B 108.2(10) . . ?
C5B C4B Mo1 77.2(7) . . ?
C3B C4B Mo1 65.6(4) . . ?
O2A C2A Mo1 174.6(11) . . ?
C7B C3B Mo1 69.9(4) . . ?
C4B C3B C7B 108.3(8) . . ?
C4B C3B Mo1 79.0(5) . . ?
P2 Mo1 Mo2 52.95(3) . . ?
P2 Mo1 P1 49.77(3) . . ?
P2 Mo1 C5A 93.8(3) . . ?
P2 Mo1 C5B 105.1(4) . . ?
P2 Mo1 C4A 125.16(17) . . ?
P2 Mo1 C6A 81.50(16) . . ?
P2 Mo1 C3A 135.40(19) . . ?
P2 Mo1 C7A 103.59(18) . . ?
P1 Mo1 Mo2 51.31(2) . . ?
P1 Mo1 C5A 95.1(2) . . ?
P1 Mo1 C6A 108.95(17) . . ?
C1 Mo1 Mo2 84.87(11) . . ?
C1 Mo1 P2 122.23(10) . . ?
C1 Mo1 P1 73.73(10) . . ?
C1 Mo1 C5A 103.2(3) . . ?
C1 Mo1 C5B 101.8(4) . . ?
C1 Mo1 C7B 93.9(2) . . ?
C1 Mo1 C4A 83.06(19) . . ?
C1 Mo1 C6A 134.89(19) . . ?
C1 Mo1 C3A 97.0(2) . . ?
C1 Mo1 C7A 131.0(2) . . ?
C1 Mo1 C6B 79.4(2) . . ?
C1 Mo1 C4B 134.1(2) . . ?
C1 Mo1 C3B 131.4(2) . . ?
C5A Mo1 Mo2 142.3(3) . . ?
C5B Mo1 Mo2 78.4(4) . . ?
C5B Mo1 P1 129.6(4) . . ?
C7B Mo1 Mo2 135.6(2) . . ?
C7B Mo1 P2 143.6(2) . . ?
C7B Mo1 P1 166.0(2) . . ?
C7B Mo1 C5B 58.3(5) . . ?
C7B Mo1 C6B 35.6(3) . . ?
C7B Mo1 C4B 59.9(3) . . ?
C7B Mo1 C3B 37.5(3) . . ?
C4A Mo1 Mo2 162.28(14) . . ?
C4A Mo1 P1 112.46(15) . . ?
C4A Mo1 C5A 31.5(4) . . ?
C4A Mo1 C6A 53.6(2) . . ?
C6A Mo1 Mo2 133.28(15) . . ?
C6A Mo1 C5A 32.7(3) . . ?
C3A Mo1 Mo2 162.9(2) . . ?
C3A Mo1 P1 145.47(19) . . ?
C3A Mo1 C5A 53.9(3) . . ?
C3A Mo1 C4A 33.1(2) . . ?
C3A Mo1 C6A 54.5(2) . . ?
C3A Mo1 C7A 34.1(2) . . ?
C7A Mo1 Mo2 141.5(2) . . ?
C7A Mo1 P1 140.8(2) . . ?
C7A Mo1 C5A 53.8(3) . . ?
C7A Mo1 C4A 54.7(3) . . ?
C7A Mo1 C6A 32.0(3) . . ?
C2B Mo1 Mo2 133.8(2) . . ?
C2B Mo1 P2 91.0(2) . . ?
C2B Mo1 P1 84.1(3) . . ?
C2B Mo1 C1 94.7(3) . . ?
C2B Mo1 C5B 145.4(5) . . ?
C2B Mo1 C7B 90.6(3) . . ?
C2B Mo1 C6B 123.8(3) . . ?
C2B Mo1 C4B 120.3(3) . . ?
C2B Mo1 C3B 89.0(4) . . ?
C6B Mo1 Mo2 101.6(2) . . ?
C6B Mo1 P2 139.14(19) . . ?
C6B Mo1 P1 142.8(2) . . ?
C6B Mo1 C5B 34.1(4) . . ?
C6B Mo1 C4B 57.1(3) . . ?
C4B Mo1 Mo2 89.9(2) . . ?
C4B Mo1 P2 88.34(19) . . ?
C4B Mo1 P1 133.7(2) . . ?
C4B Mo1 C5B 33.0(4) . . ?
C2A Mo1 Mo2 76.5(3) . . ?
C2A Mo1 P2 106.6(3) . . ?
C2A Mo1 P1 127.3(3) . . ?
C2A Mo1 C1 97.5(3) . . ?
C2A Mo1 C5A 136.7(4) . . ?
C2A Mo1 C4A 117.9(3) . . ?
C2A Mo1 C6A 112.5(3) . . ?
C2A Mo1 C3A 86.4(3) . . ?
C2A Mo1 C7A 84.0(4) . . ?
C3B Mo1 Mo2 125.1(3) . . ?
C3B Mo1 P2 106.1(2) . . ?
C3B Mo1 P1 154.6(2) . . ?
C3B Mo1 C5B 57.3(5) . . ?
C3B Mo1 C6B 59.2(3) . . ?
C3B Mo1 C4B 35.4(3) . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 184.0 electrons were 
found in a volume of 697.0Å^3 in 3 voids. 
This is consistent with the presence of 
1[CH2Cl2], 1[CH2Cl2] per formula unit 
which account for 168.0 electrons.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.601 654.7 183.5 'CH2Cl2, CH2Cl2'
2 0.012 0.335 0.977 11.1 0.0 ?
3 -0.012 0.665 0.023 11.1 0.0 ?
4 0.227 0.309 0.742 9.7 0.0 ?
5 0.773 0.691 0.258 9.7 0.0 ?

_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 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.907
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_op_abs_det_ana
_database_code_depnum_ccdc_archive 'CCDC 1866457'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-10-10 downloaded from the CCDC.
;
_audit_creation_date             2018-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H12 Cu N4, Al C16 F36 O4, C2 H3 N'
_chemical_formula_sum            'C26 H15 Al Cu F36 N5 O4'
_chemical_formula_weight         1235.95
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CuC8H12N4AlO4C16F46C2H3N
_chemical_oxdiff_usercomment     'colorless block'
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'
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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.61200(10)
_cell_length_b                   17.1552(2)
_cell_length_c                   23.7300(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4320.07(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9041
_cell_measurement_temperature    122.95(18)
_cell_measurement_theta_max      75.3080
_cell_measurement_theta_min      4.5490
_shelx_estimated_absorpt_T_max   0.719
_shelx_estimated_absorpt_T_min   0.532
_exptl_absorpt_coefficient_mu    2.782
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 0 -5 0.1168
0 3 -15 0.1158
-7 1 -2 0.1172
0 11 -3 0.0897
-5 -3 -9 0.1214
-4 -7 -6 0.1138
0 -11 3 0.0631
0 11 0 0.0871
0 -11 0 0.0636
0 -3 -15 0.0870
5 -6 -7 0.1013
6 -5 4 0.1393
0 6 13 0.0941
0 -5 -14 0.0756
7 1 -2 0.1102
1 5 -14 0.1042
0 -5 14 0.0937
-3 -5 12 0.1063
2 9 9 0.0880
0 10 5 0.0635
0 -10 -5 0.0635

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.127
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
6.5527 0.2664 -4.7195 -0.6851 0.5254 0.5045
-0.1540 3.4842 -14.6239 -0.5739 0.4402 -0.6905
-6.7769 1.3420 -1.9476 0.4351 -0.3337 -0.8363
-0.4948 10.8699 -3.2010 -0.7401 -0.5089 -0.4396
-5.3549 -2.8070 -8.8613 0.4127 0.2838 -0.8655
-4.4571 -7.1466 -6.3460 0.6799 0.4675 -0.5650
0.2520 -10.9513 2.7893 0.7556 0.5196 0.3988
0.0000 11.0000 -0.0003 -0.7110 -0.6333 -0.2602
-0.0000 -11.0000 0.0003 0.7110 0.6333 0.2602
-0.0000 -3.0000 -15.0000 -0.1771 0.8380 -0.5359
5.0000 -6.0001 -7.0000 -0.2059 0.9088 0.3942
6.0000 -5.0000 4.0000 -0.0826 0.4140 0.9226
0.0000 6.0000 12.9999 -0.0663 -0.9221 0.3840
-0.0000 -5.0000 -14.0000 -0.0231 0.9088 -0.4481
7.0000 1.0000 -2.0002 -0.7029 0.3852 0.6451
1.0000 5.0000 -14.0002 -0.7536 0.3836 -0.5775
-0.0000 -5.0000 14.0002 0.6694 -0.3331 0.6846
-3.0000 -5.0000 12.0002 0.8723 -0.3961 0.2825
2.0000 9.0000 8.9998 -0.5273 -0.8162 0.3654
0.0000 10.0000 4.9998 -0.5227 -0.7975 -0.0343
-0.0000 -10.0000 -4.9998 0.5227 0.7975 0.0343

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13779
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.333
_diffrn_reflns_theta_min         3.179
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.95(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  24.00   1.00    2.00    --  -45.40  37.00 150.00   82
  2  ω      3.00  84.00   1.00    2.00    --   45.40 -99.00  30.00   81
  3  ω     33.00 143.00   1.00    8.00    --  107.00 -15.00-120.00  110
  4  ω     90.00 178.00   1.00    8.00    --  107.00  77.00  60.00   88
  5  ω     34.00 130.00   1.00    8.00    --  107.00 -30.00  60.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0841146000
_diffrn_orient_matrix_UB_12      -0.0646334000
_diffrn_orient_matrix_UB_13      0.0247339000
_diffrn_orient_matrix_UB_21      0.0505802000
_diffrn_orient_matrix_UB_22      -0.0575780000
_diffrn_orient_matrix_UB_23      -0.0443534000
_diffrn_orient_matrix_UB_31      0.1070896000
_diffrn_orient_matrix_UB_32      -0.0236521000
_diffrn_orient_matrix_UB_33      0.0404543000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                7937
_reflns_number_total             8404
_reflns_odcompleteness_completeness 99.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 3242 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         8404
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+0.1164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F17B-F16B \\sim F16B-F18B \\sim F18B-F17B
 with sigma of 0.01
 F14B-F15B \\sim F15B-F13B \\sim F13B-F14B
 with sigma of 0.02
 F13B-C17B \\sim F15B-C17B \\sim F14B-C17B \\sim F14A-C17A \\sim F13A-C17A
\\sim F15A-C17A
 with sigma of 0.01
 F27B-F26B \\sim F26B-F25B \\sim F25B-F27B
 with sigma of 0.02
 F25B-C22B \\sim F26B-C22B \\sim F27B-C22B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F18B \\sim F17B: within 1.4A with sigma of 0.01 and sigma for terminal atoms of
0.02
F12A \\sim F10B \\sim F17B \\sim F18A \\sim F16B \\sim F16A \\sim F14B \\sim
F14A: within 1.1A with sigma of 0.01 and sigma for terminal atoms of 0.02
F16A \\sim F16B: within 1A with sigma of 0.005 and sigma for terminal atoms of
0.01
C16B \\sim C16A \\sim C18B \\sim C18A \\sim C17B \\sim C17A: within 1.4A with
sigma of 0.005 and sigma for terminal atoms of 0.04
F19B \\sim F19A: within 1A with sigma of 0.02 and sigma for terminal atoms of
0.04
F36B \\sim F28A: within 1.2A with sigma of 0.01 and sigma for terminal atoms of
0.02
F15B \\sim C17B: within 1.5A with sigma of 0.01 and sigma for terminal atoms of
0.02
C22A \\sim C22B: within 1.1A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(F35B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F27B)=Sof(C22B)=Sof(F26B)=Sof(F25B)=Sof(F19B)=Sof(C20B)=Sof(F21B)=
 Sof(F20B)=Sof(C21B)=Sof(F22B)=Sof(F24B)=Sof(F23B)=1-FVAR(1)
 Sof(F24A)=Sof(F20A)=Sof(F25A)=Sof(F19A)=Sof(F23A)=Sof(F27A)=Sof(F26A)=
 Sof(F21A)=Sof(F22A)=Sof(C22A)=Sof(C20A)=Sof(C21A)=FVAR(1)
 Sof(F17B)=Sof(C18B)=Sof(F16B)=Sof(F18B)=Sof(F11B)=Sof(F10B)=Sof(C16B)=
 Sof(F12B)=Sof(C17B)=Sof(F14B)=Sof(F15B)=Sof(F13B)=1-FVAR(2)
 Sof(F12A)=Sof(F15A)=Sof(F18A)=Sof(F14A)=Sof(F16A)=Sof(F11A)=Sof(F10A)=
 Sof(F13A)=Sof(F17A)=Sof(C17A)=Sof(C18A)=Sof(C16A)=FVAR(2)
 Sof(F34B)=Sof(C26B)=Sof(F36B)=Sof(F35B)=Sof(C24B)=Sof(F28B)=Sof(F29B)=
 Sof(F30B)=Sof(F31B)=Sof(F32B)=Sof(F33B)=Sof(C25B)=1-FVAR(3)
 Sof(F31A)=Sof(F30A)=Sof(F34A)=Sof(F36A)=Sof(F33A)=Sof(F29A)=Sof(F32A)=
 Sof(F28A)=Sof(F35A)=Sof(C25A)=Sof(C26A)=Sof(C24A)=FVAR(3)
5.a Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C10(H10A,H10B,H10C),
 C6(H6A,H6B,H6C)
;
_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
Cu1 Cu 0.38624(5) 0.74024(3) 0.50848(2) 0.04288(13) Uani 1 1 d . . . . .
Al1 Al 0.35950(7) 0.30694(4) 0.67970(3) 0.02384(15) Uani 1 1 d . . . . .
O1 O 0.34602(19) 0.34305(11) 0.61176(8) 0.0297(4) Uani 1 1 d . . . . .
F1 F 0.2040(2) 0.36963(17) 0.52393(10) 0.0617(6) Uani 1 1 d . . . . .
F3 F 0.3443(2) 0.43551(13) 0.47921(9) 0.0521(5) Uani 1 1 d . . . . .
F31A F 0.0764(12) 0.1073(6) 0.5998(6) 0.049(2) Uani 0.745(11) 1 d . . P A 1
F30A F 0.3210(13) 0.0554(7) 0.5880(7) 0.0503(17) Uani 0.745(11) 1 d . . P A 1
F4 F 0.5654(2) 0.30441(15) 0.56469(12) 0.0635(7) Uani 1 1 d . . . . .
O4 O 0.2816(2) 0.21880(12) 0.68245(9) 0.0340(4) Uani 1 1 d . . . . .
O2 O 0.2934(2) 0.36813(11) 0.72919(9) 0.0304(4) Uani 1 1 d . . . . .
F34A F 0.1789(9) 0.0221(6) 0.6837(3) 0.0493(17) Uani 0.745(11) 1 d . . P A 1
F12A F -0.0153(13) 0.4463(7) 0.7363(4) 0.056(2) Uani 0.823(5) 1 d . U P B 1
O3 O 0.5179(2) 0.29809(14) 0.69471(9) 0.0353(5) Uani 1 1 d . . . . .
F6 F 0.5816(2) 0.41062(15) 0.51714(11) 0.0608(6) Uani 1 1 d . . . . .
F36A F 0.2665(16) 0.0958(7) 0.7485(7) 0.056(2) Uani 0.745(11) 1 d . . P A 1
F8 F 0.4422(3) 0.52801(13) 0.56030(11) 0.0662(7) Uani 1 1 d . . . . .
F2 F 0.3689(3) 0.31246(13) 0.49240(9) 0.0621(6) Uani 1 1 d . . . . .
F24A F 0.7537(12) 0.3572(9) 0.7900(5) 0.086(4) Uani 0.713(6) 1 d . . P C 1
F7 F 0.2516(3) 0.49868(14) 0.58328(13) 0.0688(8) Uani 1 1 d . . . . .
F20A F 0.6359(14) 0.2149(7) 0.8203(5) 0.055(2) Uani 0.713(6) 1 d . . P C 1
F15A F 0.1486(8) 0.5011(7) 0.8216(4) 0.068(2) Uani 0.823(5) 1 d D . P B 1
F5 F 0.6027(2) 0.41222(18) 0.60735(11) 0.0685(7) Uani 1 1 d . . . . .
F18A F 0.1640(4) 0.26566(18) 0.79051(15) 0.0513(8) Uani 0.823(5) 1 d . U P B 1
F9 F 0.4003(3) 0.48903(14) 0.64441(10) 0.0713(8) Uani 1 1 d . . . . .
F25A F 0.8033(11) 0.2171(7) 0.7375(5) 0.076(4) Uani 0.713(6) 1 d . . P C 1
F14A F 0.3410(3) 0.4788(2) 0.80100(16) 0.0592(9) Uani 0.823(5) 1 d D U P B 1
F16A F 0.0501(9) 0.3545(8) 0.8286(5) 0.073(2) Uani 0.823(5) 1 d . U P B 1
F33A F 0.0559(13) 0.2192(7) 0.6335(5) 0.061(2) Uani 0.745(11) 1 d . . P A 1
F11A F 0.1084(4) 0.4293(3) 0.66784(16) 0.0561(9) Uani 0.823(5) 1 d . . P B 1
F19A F 0.4473(8) 0.2390(6) 0.7960(3) 0.059(2) Uani 0.713(6) 1 d . U P C 1
F29A F 0.4262(11) 0.1665(5) 0.5993(3) 0.0543(18) Uani 0.745(11) 1 d . . P A 1
F32A F 0.1891(7) 0.1994(3) 0.5659(2) 0.0619(13) Uani 0.745(11) 1 d . . P A 1
F10A F 0.0231(3) 0.33280(18) 0.71009(15) 0.0587(9) Uani 0.823(5) 1 d . . P B 1
F13A F 0.2202(3) 0.53028(14) 0.73892(15) 0.0595(9) Uani 0.823(5) 1 d D . P B 1
N2 N 0.5193(3) 0.70007(17) 0.55884(12) 0.0406(6) Uani 1 1 d . . . . .
N1 N 0.4692(3) 0.78512(16) 0.44003(13) 0.0424(6) Uani 1 1 d . . . . .
F17A F 0.2458(4) 0.3475(2) 0.84728(12) 0.0702(10) Uani 0.823(5) 1 d . . P B 1
F28A F 0.4308(4) 0.0762(3) 0.6636(3) 0.0646(13) Uani 0.745(11) 1 d . U P A 1
C7 C 0.1987(3) 0.86610(17) 0.55181(13) 0.0349(6) Uani 1 1 d . . . . .
C3 C 0.5929(3) 0.66913(17) 0.58508(13) 0.0352(6) Uani 1 1 d . . . . .
N4 N 0.2761(3) 0.82307(16) 0.54127(13) 0.0428(6) Uani 1 1 d . . . . .
F35A F 0.0772(5) 0.1215(3) 0.7195(2) 0.0569(12) Uani 0.745(11) 1 d . . P A 1
F23A F 0.6652(8) 0.4137(4) 0.7274(3) 0.0743(19) Uani 0.713(6) 1 d . . P C 1
C12 C 0.3264(3) 0.3779(2) 0.51621(14) 0.0412(7) Uani 1 1 d . . . . .
N3 N 0.2642(3) 0.65758(17) 0.48415(13) 0.0427(6) Uani 1 1 d . . . . .
F27A F 0.6816(4) 0.1893(3) 0.66530(18) 0.0650(12) Uani 0.713(6) 1 d . . P C 1
C23 C 0.2457(3) 0.15253(16) 0.65707(12) 0.0289(6) Uani 1 1 d . . . . .
F26A F 0.7813(3) 0.2964(3) 0.67152(15) 0.0669(13) Uani 0.713(6) 1 d . . P C 1
C11 C 0.3939(3) 0.39240(16) 0.57295(12) 0.0313(6) Uani 1 1 d . . . . .
C13 C 0.5385(3) 0.3793(2) 0.56521(17) 0.0489(9) Uani 1 1 d . . . . .
C5 C 0.1846(4) 0.6197(2) 0.46856(14) 0.0413(7) Uani 1 1 d . . . . .
F21A F 0.5552(4) 0.14926(19) 0.75759(18) 0.0633(11) Uani 0.713(6) 1 d . . P C 1
C15 C 0.1918(3) 0.39539(17) 0.75728(13) 0.0308(6) Uani 1 1 d . . . . .
C8 C 0.0979(3) 0.92076(18) 0.56467(15) 0.0411(7) Uani 1 1 d . . . . .
H8A H 0.106536 0.966288 0.541473 0.062 Uiso 1 1 calc GR . . . .
H8B H 0.102538 0.935483 0.603644 0.062 Uiso 1 1 calc GR . . . .
H8C H 0.017939 0.896551 0.557374 0.062 Uiso 1 1 calc GR . . . .
C4 C 0.6858(4) 0.6272(2) 0.61856(17) 0.0471(8) Uani 1 1 d . . . . .
H4A H 0.744745 0.601845 0.593960 0.071 Uiso 1 1 calc GR . . . .
H4B H 0.644104 0.588954 0.641413 0.071 Uiso 1 1 calc GR . . . .
H4C H 0.729920 0.663323 0.642385 0.071 Uiso 1 1 calc GR . . . .
C1 C 0.5165(3) 0.8160(2) 0.40350(15) 0.0414(7) Uani 1 1 d . . . . .
C19 C 0.6082(3) 0.28296(19) 0.73299(14) 0.0374(7) Uani 1 1 d . . . . .
C14 C 0.3723(4) 0.47838(19) 0.59049(17) 0.0519(10) Uani 1 1 d . . . . .
C17A C 0.2260(5) 0.4776(3) 0.7799(2) 0.0438(11) Uani 0.823(5) 1 d D U P B 1
N5 N 0.4046(4) -0.0053(2) 0.4379(2) 0.0715(11) Uani 1 1 d . . . . .
F22A F 0.5680(5) 0.3771(3) 0.80217(19) 0.0692(12) Uani 0.713(6) 1 d . . P C 1
C18A C 0.1588(6) 0.3403(3) 0.8065(2) 0.0450(12) Uani 0.823(5) 1 d . U P B 1
C22A C 0.7218(12) 0.2436(12) 0.7001(6) 0.048(2) Uani 0.713(6) 1 d . U P C 1
C25A C 0.1404(5) 0.1701(3) 0.6126(3) 0.0430(14) Uani 0.745(11) 1 d . . P A 1
C9 C 0.4056(4) 0.0604(2) 0.44124(17) 0.0466(8) Uani 1 1 d . . . . .
C2 C 0.5733(5) 0.8572(3) 0.3562(2) 0.0652(12) Uani 1 1 d . . . . .
H2A H 0.549044 0.832455 0.321610 0.098 Uiso 1 1 calc GR . . . .
H2B H 0.663368 0.856044 0.359817 0.098 Uiso 1 1 calc GR . . . .
H2C H 0.544853 0.910354 0.356098 0.098 Uiso 1 1 calc GR . . . .
C10 C 0.4077(4) 0.1444(2) 0.4459(2) 0.0524(9) Uani 1 1 d . . . . .
H10A H 0.453948 0.165961 0.414753 0.079 Uiso 1 1 calc GR . . . .
H10B H 0.447653 0.159110 0.480570 0.079 Uiso 1 1 calc GR . . . .
H10C H 0.322997 0.164020 0.445298 0.079 Uiso 1 1 calc GR . . . .
C16A C 0.0755(5) 0.4030(3) 0.7181(2) 0.0401(11) Uani 0.823(5) 1 d . U P B 1
C26A C 0.1902(6) 0.0982(3) 0.70292(19) 0.0380(14) Uani 0.745(11) 1 d . . P A 1
C24A C 0.3569(6) 0.1120(3) 0.6272(3) 0.0427(13) Uani 0.745(11) 1 d . . P A 1
C6 C 0.0818(4) 0.5711(3) 0.4481(2) 0.0567(10) Uani 1 1 d . . . . .
H6A H 0.028985 0.601113 0.423431 0.085 Uiso 1 1 calc GR . . . .
H6B H 0.033052 0.552657 0.479412 0.085 Uiso 1 1 calc GR . . . .
H6C H 0.115748 0.527401 0.427805 0.085 Uiso 1 1 calc GR . . . .
C20A C 0.5620(5) 0.2213(5) 0.7784(3) 0.0414(13) Uani 0.713(6) 1 d . . P C 1
C21A C 0.6522(7) 0.3562(5) 0.7643(4) 0.0504(17) Uani 0.713(6) 1 d . . P C 1
F27B F 0.6471(10) 0.1582(5) 0.7098(5) 0.075(4) Uani 0.287(6) 1 d D . P C 2
C22B C 0.701(3) 0.231(2) 0.7092(13) 0.042(6) Uani 0.287(6) 1 d D U P C 2
F26B F 0.7236(9) 0.2398(7) 0.6539(4) 0.060(3) Uani 0.287(6) 1 d D . P C 2
F25B F 0.814(2) 0.2111(12) 0.7307(11) 0.047(4) Uani 0.287(6) 1 d D . P C 2
F19B F 0.463(2) 0.2156(16) 0.7809(9) 0.085(8) Uani 0.287(6) 1 d . U P C 2
C20B C 0.5550(17) 0.2644(15) 0.7881(8) 0.060(4) Uani 0.287(6) 1 d . . P C 2
F21B F 0.643(3) 0.2352(16) 0.8289(13) 0.043(4) Uani 0.287(6) 1 d . . P C 2
F20B F 0.5104(11) 0.3243(11) 0.8169(4) 0.089(5) Uani 0.287(6) 1 d . . P C 2
C21B C 0.679(2) 0.3695(19) 0.7369(12) 0.062(5) Uani 0.287(6) 1 d . . P C 2
F22B F 0.5972(13) 0.4263(7) 0.7451(7) 0.075(4) Uani 0.287(6) 1 d . . P C 2
F24B F 0.769(2) 0.3425(16) 0.7882(7) 0.039(3) Uani 0.287(6) 1 d . . P C 2
F23B F 0.7549(9) 0.3808(7) 0.6937(5) 0.076(4) Uani 0.287(6) 1 d . . P C 2
F17B F 0.204(2) 0.2852(12) 0.8177(9) 0.079(6) Uani 0.177(5) 1 d D U P B 2
C18B C 0.119(3) 0.3221(17) 0.7870(11) 0.050(4) Uani 0.177(5) 1 d . U P B 2
F16B F 0.031(3) 0.351(3) 0.8301(17) 0.046(5) Uani 0.177(5) 1 d D U P B 2
F18B F 0.0563(14) 0.2832(7) 0.7540(8) 0.075(6) Uani 0.177(5) 1 d D U P B 2
F11B F 0.0849(15) 0.3818(16) 0.6711(7) 0.069(6) Uani 0.177(5) 1 d . . P B 2
F10B F -0.007(5) 0.453(3) 0.7508(18) 0.045(7) Uani 0.177(5) 1 d . U P B 2
C16B C 0.104(3) 0.4318(18) 0.7135(13) 0.045(4) Uani 0.177(5) 1 d . U P B 2
F12B F 0.1306(17) 0.4986(9) 0.6979(7) 0.075(6) Uani 0.177(5) 1 d . . P B 2
C17B C 0.2303(17) 0.4612(14) 0.8000(9) 0.050(4) Uani 0.177(5) 1 d D U P B 2
F14B F 0.307(2) 0.5093(10) 0.7721(10) 0.087(6) Uani 0.177(5) 1 d D U P B 2
F15B F 0.282(2) 0.4275(14) 0.8450(6) 0.097(7) Uani 0.177(5) 1 d D U P B 2
F13B F 0.123(3) 0.498(2) 0.8141(17) 0.053(8) Uani 0.177(5) 1 d D . P B 2
F34B F 0.216(3) 0.025(2) 0.6851(14) 0.067(8) Uani 0.255(11) 1 d . . P A 2
C26B C 0.281(2) 0.0847(8) 0.6983(7) 0.051(5) Uani 0.255(11) 1 d . . P A 2
F36B F 0.400(2) 0.0696(9) 0.6983(12) 0.095(6) Uani 0.255(11) 1 d . U P A 2
F35B F 0.236(5) 0.101(3) 0.746(2) 0.066(11) Uani 0.255(11) 1 d . U P A 2
C24B C 0.317(2) 0.1370(14) 0.6006(11) 0.060(7) Uani 0.255(11) 1 d . . P A 2
F28B F 0.438(3) 0.1462(18) 0.6067(15) 0.079(10) Uani 0.255(11) 1 d . . P A 2
F29B F 0.267(3) 0.1804(9) 0.5604(5) 0.074(6) Uani 0.255(11) 1 d . . P A 2
F30B F 0.304(4) 0.0731(19) 0.587(2) 0.055(6) Uani 0.255(11) 1 d . . P A 2
F31B F 0.062(3) 0.0931(16) 0.6107(16) 0.042(6) Uani 0.255(11) 1 d . . P A 2
F32B F 0.082(4) 0.227(2) 0.6188(15) 0.062(7) Uani 0.255(11) 1 d . . P A 2
F33B F 0.0416(13) 0.1497(9) 0.6939(9) 0.065(4) Uani 0.255(11) 1 d . . P A 2
C25B C 0.1049(14) 0.1526(7) 0.6463(8) 0.037(4) Uani 0.255(11) 1 d . . P A 2


_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
Cu1 N2 1.974(3) . ?
Cu1 N1 2.002(3) . ?
Cu1 N4 1.998(3) . ?
Cu1 N3 2.005(3) . ?
Al1 O1 1.733(2) . ?
Al1 O4 1.724(2) . ?
Al1 O2 1.724(2) . ?
Al1 O3 1.725(2) . ?
O1 C11 1.350(3) . ?
F1 C12 1.320(4) . ?
F3 C12 1.336(4) . ?
F31A C25A 1.309(13) . ?
F30A C24A 1.397(15) . ?
F4 C13 1.317(5) . ?
O4 C23 1.342(3) . ?
O2 C15 1.351(4) . ?
F34A C26A 1.389(10) . ?
F12A C16A 1.291(14) . ?
O3 C19 1.346(4) . ?
F6 C13 1.341(4) . ?
F36A C26A 1.353(16) . ?
F8 C14 1.337(4) . ?
F2 C12 1.335(4) . ?
F24A C21A 1.238(14) . ?
F7 C14 1.338(6) . ?
F20A C20A 1.272(14) . ?
F15A C17A 1.348(7) . ?
F5 C13 1.335(5) . ?
F18A C18A 1.336(6) . ?
F9 C14 1.326(5) . ?
F25A C22A 1.320(12) . ?
F14A C17A 1.319(5) . ?
F16A C18A 1.291(11) . ?
F33A C25A 1.327(15) . ?
F11A C16A 1.322(7) . ?
F19A C20A 1.322(9) . ?
F29A C24A 1.361(12) . ?
F32A C25A 1.322(10) . ?
F10A C16A 1.340(6) . ?
F13A C17A 1.330(5) . ?
N2 C3 1.131(4) . ?
N1 C1 1.133(5) . ?
F17A C18A 1.342(7) . ?
F28A C24A 1.318(11) . ?
C7 N4 1.132(5) . ?
C7 C8 1.455(5) . ?
C3 C4 1.456(5) . ?
F35A C26A 1.323(9) . ?
F23A C21A 1.325(10) . ?
C12 C11 1.545(5) . ?
N3 C5 1.128(5) . ?
F27A C22A 1.32(2) . ?
C23 C25A 1.566(6) . ?
C23 C26A 1.549(5) . ?
C23 C24A 1.542(6) . ?
C23 C26B 1.565(15) . ?
C23 C24B 1.564(18) . ?
C23 C25B 1.516(14) . ?
F26A C22A 1.296(14) . ?
C11 C13 1.562(5) . ?
C11 C14 1.550(4) . ?
C5 C6 1.457(6) . ?
F21A C20A 1.333(10) . ?
C15 C17A 1.552(6) . ?
C15 C18A 1.544(6) . ?
C15 C16A 1.550(6) . ?
C15 C18B 1.63(3) . ?
C15 C16B 1.53(3) . ?
C15 C17B 1.57(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C1 C2 1.456(6) . ?
C19 C22A 1.59(2) . ?
C19 C20A 1.587(6) . ?
C19 C21A 1.533(8) . ?
C19 C22B 1.44(5) . ?
C19 C20B 1.459(19) . ?
C19 C21B 1.67(3) . ?
N5 C9 1.130(5) . ?
F22A C21A 1.318(10) . ?
C9 C10 1.447(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
F27B C22B 1.37(3) . ?
C22B F26B 1.34(3) . ?
C22B F25B 1.35(3) . ?
F19B C20B 1.30(3) . ?
C20B F21B 1.44(4) . ?
C20B F20B 1.32(3) . ?
C21B F22B 1.32(3) . ?
C21B F24B 1.62(3) . ?
C21B F23B 1.32(4) . ?
F17B C18B 1.32(4) . ?
C18B F16B 1.48(4) . ?
C18B F18B 1.23(4) . ?
F11B C16B 1.34(4) . ?
F10B C16B 1.52(6) . ?
C16B F12B 1.24(4) . ?
C17B F14B 1.334(11) . ?
C17B F15B 1.331(11) . ?
C17B F13B 1.341(11) . ?
F34B C26B 1.27(3) . ?
C26B F36B 1.29(3) . ?
C26B F35B 1.25(6) . ?
C24B F28B 1.30(4) . ?
C24B F29B 1.32(4) . ?
C24B F30B 1.15(4) . ?
F31B C25B 1.40(4) . ?
F32B C25B 1.46(4) . ?
F33B C25B 1.31(3) . ?

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
N2 Cu1 N1 108.12(12) . . ?
N2 Cu1 N4 115.53(12) . . ?
N2 Cu1 N3 112.91(12) . . ?
N1 Cu1 N3 108.81(12) . . ?
N4 Cu1 N1 107.45(12) . . ?
N4 Cu1 N3 103.74(13) . . ?
O4 Al1 O1 108.01(11) . . ?
O4 Al1 O3 112.46(12) . . ?
O2 Al1 O1 112.49(10) . . ?
O2 Al1 O4 108.25(11) . . ?
O2 Al1 O3 108.01(12) . . ?
O3 Al1 O1 107.70(11) . . ?
C11 O1 Al1 145.8(2) . . ?
C23 O4 Al1 149.5(2) . . ?
C15 O2 Al1 150.6(2) . . ?
C19 O3 Al1 148.2(2) . . ?
C3 N2 Cu1 172.3(3) . . ?
C1 N1 Cu1 174.5(3) . . ?
N4 C7 C8 179.0(4) . . ?
N2 C3 C4 178.4(4) . . ?
C7 N4 Cu1 167.0(3) . . ?
F1 C12 F3 108.1(3) . . ?
F1 C12 F2 107.5(3) . . ?
F1 C12 C11 110.7(3) . . ?
F3 C12 C11 112.8(3) . . ?
F2 C12 F3 107.2(3) . . ?
F2 C12 C11 110.3(3) . . ?
C5 N3 Cu1 170.2(3) . . ?
O4 C23 C25A 110.0(3) . . ?
O4 C23 C26A 107.6(3) . . ?
O4 C23 C24A 111.8(3) . . ?
O4 C23 C26B 106.4(5) . . ?
O4 C23 C24B 113.0(7) . . ?
O4 C23 C25B 110.8(5) . . ?
C26A C23 C25A 108.5(4) . . ?
C24A C23 C25A 108.8(4) . . ?
C24A C23 C26A 110.1(4) . . ?
C24B C23 C26B 107.1(13) . . ?
C25B C23 C26B 109.9(10) . . ?
C25B C23 C24B 109.6(11) . . ?
O1 C11 C12 108.6(2) . . ?
O1 C11 C13 111.1(3) . . ?
O1 C11 C14 111.0(2) . . ?
C12 C11 C13 109.3(3) . . ?
C12 C11 C14 108.6(3) . . ?
C14 C11 C13 108.3(3) . . ?
F4 C13 F6 108.0(3) . . ?
F4 C13 F5 108.0(3) . . ?
F4 C13 C11 110.7(3) . . ?
F6 C13 C11 112.2(3) . . ?
F5 C13 F6 107.1(3) . . ?
F5 C13 C11 110.6(3) . . ?
N3 C5 C6 179.6(4) . . ?
O2 C15 C17A 107.4(3) . . ?
O2 C15 C18A 110.0(3) . . ?
O2 C15 C16A 111.6(3) . . ?
O2 C15 C18B 108.9(9) . . ?
O2 C15 C16B 107.1(11) . . ?
O2 C15 C17B 111.1(7) . . ?
C18A C15 C17A 110.3(3) . . ?
C18A C15 C16A 109.0(4) . . ?
C16A C15 C17A 108.5(3) . . ?
C16B C15 C18B 108.6(16) . . ?
C16B C15 C17B 107.6(13) . . ?
C17B C15 C18B 113.4(12) . . ?
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 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C1 C2 178.0(4) . . ?
O3 C19 C22A 106.9(5) . . ?
O3 C19 C20A 111.5(3) . . ?
O3 C19 C21A 112.7(4) . . ?
O3 C19 C22B 109.8(10) . . ?
O3 C19 C20B 111.8(7) . . ?
O3 C19 C21B 100.8(8) . . ?
C22A C19 C20A 106.6(6) . . ?
C21A C19 C22A 110.8(7) . . ?
C21A C19 C20A 108.2(5) . . ?
C22B C19 C20B 118.7(13) . . ?
C22B C19 C21B 105.4(13) . . ?
C20B C19 C21B 108.6(14) . . ?
F8 C14 F7 107.3(3) . . ?
F8 C14 C11 112.3(3) . . ?
F7 C14 C11 110.8(3) . . ?
F9 C14 F8 107.7(3) . . ?
F9 C14 F7 107.6(3) . . ?
F9 C14 C11 110.9(3) . . ?
F15A C17A C15 112.6(7) . . ?
F14A C17A F15A 106.3(6) . . ?
F14A C17A F13A 108.0(5) . . ?
F14A C17A C15 111.2(4) . . ?
F13A C17A F15A 107.8(5) . . ?
F13A C17A C15 110.7(4) . . ?
F18A C18A F17A 105.4(5) . . ?
F18A C18A C15 111.2(4) . . ?
F16A C18A F18A 109.5(8) . . ?
F16A C18A F17A 107.7(6) . . ?
F16A C18A C15 113.2(8) . . ?
F17A C18A C15 109.5(4) . . ?
F25A C22A C19 108.4(12) . . ?
F27A C22A F25A 112.9(16) . . ?
F27A C22A C19 111.3(8) . . ?
F26A C22A F25A 105.9(9) . . ?
F26A C22A F27A 108.9(11) . . ?
F26A C22A C19 109.3(14) . . ?
F31A C25A F33A 105.0(9) . . ?
F31A C25A F32A 108.7(7) . . ?
F31A C25A C23 111.6(7) . . ?
F33A C25A C23 110.7(7) . . ?
F32A C25A F33A 109.6(6) . . ?
F32A C25A C23 111.0(5) . . ?
N5 C9 C10 179.5(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F12A C16A F11A 107.5(7) . . ?
F12A C16A F10A 104.7(7) . . ?
F12A C16A C15 116.2(6) . . ?
F11A C16A F10A 106.8(5) . . ?
F11A C16A C15 111.1(4) . . ?
F10A C16A C15 109.9(4) . . ?
F34A C26A C23 111.6(5) . . ?
F36A C26A F34A 106.6(8) . . ?
F36A C26A C23 110.7(8) . . ?
F35A C26A F34A 107.6(5) . . ?
F35A C26A F36A 108.3(8) . . ?
F35A C26A C23 111.9(5) . . ?
F30A C24A C23 114.3(7) . . ?
F29A C24A F30A 107.6(9) . . ?
F29A C24A C23 109.1(6) . . ?
F28A C24A F30A 105.9(7) . . ?
F28A C24A F29A 108.5(7) . . ?
F28A C24A C23 111.3(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F20A C20A F19A 109.9(9) . . ?
F20A C20A F21A 104.0(7) . . ?
F20A C20A C19 113.5(8) . . ?
F19A C20A F21A 106.2(7) . . ?
F19A C20A C19 110.2(6) . . ?
F21A C20A C19 112.6(5) . . ?
F24A C21A F23A 103.0(10) . . ?
F24A C21A C19 120.9(9) . . ?
F24A C21A F22A 104.5(8) . . ?
F23A C21A C19 108.8(6) . . ?
F22A C21A F23A 108.6(7) . . ?
F22A C21A C19 110.3(6) . . ?
F27B C22B C19 106(2) . . ?
F26B C22B C19 116(2) . . ?
F26B C22B F27B 101(3) . . ?
F26B C22B F25B 104(3) . . ?
F25B C22B C19 128(3) . . ?
F25B C22B F27B 98(3) . . ?
F19B C20B C19 108.3(17) . . ?
F19B C20B F21B 111(2) . . ?
F19B C20B F20B 107(2) . . ?
F21B C20B C19 115.4(19) . . ?
F20B C20B C19 115.7(19) . . ?
F20B C20B F21B 99.0(16) . . ?
F22B C21B C19 111.6(18) . . ?
F22B C21B F24B 119(2) . . ?
F24B C21B C19 93(2) . . ?
F23B C21B C19 111.3(18) . . ?
F23B C21B F22B 114(3) . . ?
F23B C21B F24B 105.5(15) . . ?
F17B C18B C15 107(2) . . ?
F17B C18B F16B 102(2) . . ?
F16B C18B C15 110(3) . . ?
F18B C18B C15 114(2) . . ?
F18B C18B F17B 118(3) . . ?
F18B C18B F16B 106(3) . . ?
F11B C16B C15 110(2) . . ?
F11B C16B F10B 119(3) . . ?
F10B C16B C15 100(3) . . ?
F12B C16B C15 116(2) . . ?
F12B C16B F11B 114(3) . . ?
F12B C16B F10B 97(3) . . ?
F14B C17B C15 106.5(17) . . ?
F14B C17B F13B 110.4(19) . . ?
F15B C17B C15 108.1(18) . . ?
F15B C17B F14B 114.6(18) . . ?
F15B C17B F13B 110.5(18) . . ?
F13B C17B C15 106(3) . . ?
F34B C26B C23 108.5(18) . . ?
F34B C26B F36B 111(2) . . ?
F36B C26B C23 112(2) . . ?
F35B C26B C23 108(3) . . ?
F35B C26B F34B 101(3) . . ?
F35B C26B F36B 115(3) . . ?
F28B C24B C23 111(2) . . ?
F28B C24B F29B 114(2) . . ?
F29B C24B C23 109(2) . . ?
F30B C24B C23 110(3) . . ?
F30B C24B F28B 106(3) . . ?
F30B C24B F29B 107(3) . . ?
F31B C25B C23 114.8(15) . . ?
F31B C25B F32B 108(2) . . ?
F32B C25B C23 104(2) . . ?
F33B C25B C23 111.1(15) . . ?
F33B C25B F31B 109.1(17) . . ?
F33B C25B F32B 109.4(17) . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.449
_oxdiff_exptl_absorpt_empirical_full_min 0.640
_vrf_PLAT090_op_abs_det_ana      
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       4.85 Note  
RESPONSE: The [Al{OC(CF3)3}4] anion is disordered. Modelling this disorder
results in a poor data / parameter ratio. 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abs282_abs
_database_code_depnum_ccdc_archive 'CCDC 1866459'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-10-10 downloaded from the CCDC.
;
_audit_creation_date             2018-06-11
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H32 Cu2 Mo4 N4 O8 P4, 2(Al C36 F46 O3), C H2 Cl2'
_chemical_formula_sum            'C109 H34 Al2 Cl2 Cu2 F92 Mo4 N4 O14 P4'
_chemical_formula_weight         4130.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         C54.5H17AlClCuF46Mo2N2O7P2
_chemical_oxdiff_usercomment     'red block'
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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.2675(2)
_cell_length_b                   18.77190(10)
_cell_length_c                   25.8322(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.4620(10)
_cell_angle_gamma                90
_cell_volume                     13479.58(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27217
_cell_measurement_temperature    122.9(2)
_cell_measurement_theta_max      75.0150
_cell_measurement_theta_min      3.2840
_shelx_estimated_absorpt_T_max   0.418
_shelx_estimated_absorpt_T_min   0.249
_exptl_absorpt_coefficient_mu    6.005
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8008
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
17 3 3 0.0902
-18 1 -1 0.0687
6 -5 -15 0.1895
3 -3 -16 0.1768
14 6 -10 0.1464
18 3 -2 0.1057
12 -2 -14 0.1811
16 -1 5 0.1098
18 -4 -1 0.1192
12 -5 8 0.1275
2 9 10 0.1413
6 12 0 0.1200
-11 -9 6 0.0933
-14 -2 13 0.1100
15 1 7 0.1031
18 -2 0 0.1092
-15 4 -6 0.1016
-4 -3 -15 0.1768
10 -10 0 0.1398
-3 -4 16 0.1098
-17 4 -2 0.0774
-7 9 10 0.1461
-14 0 13 0.1083
-18 2 5 0.0913
0 4 15 0.1406
-3 12 -2 0.1226
3 12 -3 0.1170
4 9 -11 0.1538
10 10 -1 0.1047
-9 -2 16 0.1042
14 7 1 0.0941
16 5 -7 0.1256

_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.176
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
16.9877 2.9981 2.9935 -0.2468 -0.9453 0.2951
-17.9858 0.9997 -0.9940 0.4982 0.8795 -0.0598
5.9883 -4.9995 -14.9908 -0.1124 -0.1716 -0.9768
2.9904 -3.0009 -15.9888 0.1187 -0.0803 -0.9749
13.9846 5.9940 -9.9947 0.3501 -0.8968 -0.3358
17.9847 2.9972 -2.0028 -0.1459 -1.0014 0.0202
11.9841 -2.0014 -13.9926 -0.0630 -0.5629 -0.8145
15.9892 -0.9989 4.9914 -0.5520 -0.7740 0.2772
17.9848 -3.9981 -1.0051 -0.6576 -0.7927 -0.1459
11.9935 -4.9957 7.9892 -0.8146 -0.4498 0.3088
2.0032 8.9958 9.9934 0.3346 -0.3570 0.8425
5.9957 11.9920 0.0009 0.7004 -0.6592 0.3917
-10.9889 -8.9928 5.9964 -0.5275 0.8297 0.0254
-13.9831 -1.9961 12.9931 -0.1458 0.7815 0.6285
14.9910 1.0001 6.9905 -0.4398 -0.7805 0.4493
17.9853 -1.9992 -0.0054 -0.5431 -0.8509 -0.0273
-14.9903 3.9968 -5.9902 0.7630 0.6334 -0.2357
-4.0035 -3.0005 -14.9876 0.2512 0.2748 -0.9335
9.9914 -9.9938 -0.0049 -0.9203 -0.2092 -0.2964
-2.9908 -3.9946 15.9873 -0.6058 0.2878 0.7533
-16.9869 3.9975 -1.9928 0.7092 0.7389 -0.0182
-6.9895 8.9960 9.9959 0.5366 0.0981 0.8245
-13.9830 0.0026 12.9936 -0.0066 0.7222 0.6918
-17.9831 2.0001 5.0015 0.4198 0.8564 0.3041
0.0068 4.0000 14.9889 -0.0918 -0.1022 0.9571
-2.9979 11.9919 -1.9950 0.9517 -0.2063 0.2630
2.9968 11.9916 -2.9959 0.8417 -0.5108 0.2196
3.9924 8.9921 -10.9905 0.8079 -0.4812 -0.3163
9.9919 9.9930 -0.9999 0.4961 -0.8033 0.2811
-8.9858 -1.9957 15.9894 -0.3320 0.5319 0.8046
13.9894 6.9952 0.9968 0.1482 -0.9144 0.3049
15.9842 4.9951 -6.9978 0.1616 -0.9650 -0.1973

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35932
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.479
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.4094
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -20.00   0.50    6.00    --  -44.64 -37.00  90.00  192
  2  ω   -118.00 -73.00   0.50    6.00    --  -44.64-125.00 150.00   90
  3  ω     23.00  98.00   0.50    6.00    --   44.64-125.00 -30.00  150
  4  ω     80.00 177.00   0.50   30.00    --  107.00  61.00-120.00  194
  5  ω     80.00 178.00   0.50   30.00    --  107.00  30.00 120.00  196
  6  ω     37.00 134.00   0.50   30.00    --  107.00 -61.00  90.00  194
  7  ω     27.00 178.00   0.50   30.00    --  107.00   0.00  90.00  302
  8  ω   -114.00 -19.00   0.50    6.00    --  -44.64 -57.00-150.00  190
  9  ω   -119.00 -13.00   0.50    6.00    --  -44.64 -77.00 -30.00  212
 10  ω     94.00 135.00   0.50   30.00    --  107.00 125.00 150.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0224658000
_diffrn_orient_matrix_UB_12      0.0696372000
_diffrn_orient_matrix_UB_13      -0.0246979000
_diffrn_orient_matrix_UB_21      -0.0506098000
_diffrn_orient_matrix_UB_22      -0.0296649000
_diffrn_orient_matrix_UB_23      0.0011236000
_diffrn_orient_matrix_UB_31      0.0020196000
_diffrn_orient_matrix_UB_32      0.0316529000
_diffrn_orient_matrix_UB_33      0.0554081000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11733
_reflns_number_total             11993
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1198
_refine_ls_number_reflns         11993
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+41.2695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0974
_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. Restrained distances
 C5B-Mo1
 2.3 with sigma of 0.01
 C7B-Mo1
 2.3 with sigma of 0.02
 C3B-Mo1
 2.3 with sigma of 0.02
 C4B-Mo1
 2.3 with sigma of 0.02
 C5B-C3B
 2.2 with sigma of 0.01
 C14B-C11B
 2.2 with sigma of 0.01
 C6B-Mo1
 2.3 with sigma of 0.02
 C7B-C6B
 1.4 with sigma of 0.02
 Mo2-C8B \\sim Mo2-C8A
 with sigma of 0.002
 C7B-C6B \\sim C5B-C6B \\sim C5B-C4B \\sim C3B-C4B \\sim C7B-C3B
 with sigma of 0.01
 C10B-C11B \\sim C12B-C11B \\sim C13B-C12B \\sim C14B-C13B \\sim C14B-C10B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C8B \\sim C8A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
O3B \\sim O3A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C8A \\sim C8B: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C1B \\sim O1B \\sim C6A: within 1.5A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C3B \\sim C4B \\sim C5B \\sim C6B \\sim C7B \\sim C4A \\sim C3A \\sim C7A \\sim
C6A \\sim C5A: within 1.6A with sigma of 0.01 and sigma for terminal atoms of
0.02
C14B \\sim C13B \\sim C12B \\sim C11B \\sim C14A \\sim C10B \\sim C10A \\sim
C11A \\sim C12A \\sim C13A: within 1.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C2B \\sim O2B \\sim C1A \\sim O1A: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O1B, C1B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(H14B)=Sof(C12B)=Sof(H12B)=Sof(C10B)=
 Sof(H10B)=Sof(C8B)=Sof(O3B)=Sof(C11B)=Sof(H11B)=1-FVAR(1)
 Sof(O3A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C8A)=Sof(C14A)=Sof(H14A)=
 Sof(C10A)=Sof(H10A)=Sof(C13A)=Sof(H13A)=FVAR(1)
 Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(O1B)=Sof(C1B)=Sof(C2B)=Sof(O2B)=1-FVAR(2)
 Sof(O2A)=Sof(C6A)=Sof(H6A)=Sof(C2A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=
 Sof(C7A)=Sof(H7A)=Sof(C3A)=Sof(H3A)=Sof(C1A)=Sof(O1A)=FVAR(2)
 Fixed Sof: H55A(0.5) H55B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B)
6.b Aromatic/amide H refined with riding coordinates:
 C11A(H11A), C12A(H12A), C14A(H14A), C10A(H10A), C13A(H13A), C13B(H13B),
 C14B(H14B), C12B(H12B), C10B(H10B), C6A(H6A), C4A(H4A), C5A(H5A), C7A(H7A),
 C3A(H3A), C6B(H6B), C7B(H7B), C3B(H3B), C4B(H4B), C5B(H5B), C11B(H11B)
6.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Mo2 Mo 0.36630(2) 0.02878(2) 0.43893(2) 0.03049(7) Uani 1 1 d D . . . .
Cu1 Cu 0.50994(2) 0.12388(2) 0.51364(2) 0.03352(11) Uani 1 1 d . . . . .
P2 P 0.44583(3) -0.03212(4) 0.44554(3) 0.02954(16) Uani 1 1 d . . . . .
Al1 Al 0.31930(3) 0.47561(4) 0.36470(3) 0.01941(15) Uani 1 1 d . . . . .
P1 P 0.44811(3) 0.07771(4) 0.45504(3) 0.03680(18) Uani 1 1 d . . . . .
Cl1 Cl 0.45646(4) 0.18732(7) 0.21055(5) 0.0776(3) Uani 1 1 d . . . . .
F1 F 0.35576(5) 0.48100(8) 0.32052(6) 0.0247(3) Uani 1 1 d . . . . .
F33 F 0.21095(6) 0.45805(8) 0.28367(6) 0.0288(3) Uani 1 1 d . . . . .
F34 F 0.20294(6) 0.42754(9) 0.38657(6) 0.0314(3) Uani 1 1 d . . . . .
F42 F 0.36293(6) 0.33462(9) 0.32693(7) 0.0330(4) Uani 1 1 d . . . . .
F32 F 0.18091(6) 0.35257(9) 0.26071(6) 0.0328(4) Uani 1 1 d . . . . .
F40 F 0.23394(7) 0.24182(9) 0.28807(7) 0.0370(4) Uani 1 1 d . . . . .
F41 F 0.29968(6) 0.25048(8) 0.34566(7) 0.0374(4) Uani 1 1 d . . . . .
F38 F 0.25421(7) 0.29281(9) 0.42014(6) 0.0369(4) Uani 1 1 d . . . . .
F35 F 0.13757(6) 0.41098(10) 0.32941(7) 0.0396(4) Uani 1 1 d . . . . .
F12 F 0.28007(6) 0.54477(9) 0.25278(7) 0.0355(4) Uani 1 1 d . . . . .
F17 F 0.36255(7) 0.32890(9) 0.43236(7) 0.0383(4) Uani 1 1 d . . . . .
F4 F 0.25859(7) 0.56917(10) 0.45279(7) 0.0401(4) Uani 1 1 d . . . . .
O7 O 0.28523(6) 0.39748(9) 0.35451(7) 0.0219(4) Uani 1 1 d . . . . .
O6 O 0.35416(6) 0.47577(9) 0.42777(7) 0.0234(4) Uani 1 1 d . . . . .
F31 F 0.41842(6) 0.56352(10) 0.39329(7) 0.0395(4) Uani 1 1 d . . . . .
F2 F 0.33988(6) 0.63258(9) 0.42831(7) 0.0397(4) Uani 1 1 d . . . . .
F37 F 0.14773(6) 0.27264(10) 0.33078(7) 0.0410(4) Uani 1 1 d . . . . .
F46 F 0.22683(7) 0.39001(11) 0.19498(7) 0.0426(4) Uani 1 1 d . . . . .
F19 F 0.30006(6) 0.40301(10) 0.48277(7) 0.0398(4) Uani 1 1 d . . . . .
F9 F 0.18129(6) 0.56860(9) 0.35960(8) 0.0400(4) Uani 1 1 d . . . . .
F39 F 0.21932(7) 0.20003(9) 0.37950(8) 0.0420(4) Uani 1 1 d . . . . .
F11 F 0.21433(6) 0.61799(10) 0.27799(7) 0.0409(4) Uani 1 1 d . . . . .
F36 F 0.16209(7) 0.31105(10) 0.41130(7) 0.0428(4) Uani 1 1 d . . . . .
F23 F 0.34558(7) 0.54088(11) 0.52315(7) 0.0426(4) Uani 1 1 d . . . . .
O5 O 0.28014(6) 0.54852(9) 0.35761(7) 0.0233(4) Uani 1 1 d . . . . .
F26 F 0.42798(7) 0.55503(11) 0.49140(7) 0.0434(4) Uani 1 1 d . . . . .
F45 F 0.28284(8) 0.39232(12) 0.12543(7) 0.0513(5) Uani 1 1 d . . . . .
F25 F 0.45716(7) 0.45794(12) 0.52915(7) 0.0496(5) Uani 1 1 d . . . . .
F10 F 0.23417(7) 0.71952(9) 0.31544(9) 0.0467(5) Uani 1 1 d . . . . .
F7 F 0.17726(8) 0.63878(12) 0.44584(9) 0.0559(5) Uani 1 1 d . . . . .
F18 F 0.41729(8) 0.33562(11) 0.50393(8) 0.0525(5) Uani 1 1 d . . . . .
F3 F 0.29708(7) 0.72752(9) 0.40260(9) 0.0479(5) Uani 1 1 d . . . . .
F43 F 0.41691(7) 0.34007(13) 0.25543(9) 0.0540(5) Uani 1 1 d . . . . .
F24 F 0.40562(8) 0.52533(13) 0.58742(8) 0.0571(6) Uani 1 1 d . . . . .
F44 F 0.37874(8) 0.36616(13) 0.15284(8) 0.0578(6) Uani 1 1 d . . . . .
F16 F 0.36606(8) 0.72726(11) 0.35873(10) 0.0580(6) Uani 1 1 d . . . . .
F6 F 0.20673(8) 0.73474(11) 0.41693(10) 0.0575(6) Uani 1 1 d . . . . .
F27 F 0.45743(8) 0.31953(12) 0.42878(9) 0.0575(6) Uani 1 1 d . . . . .
F21 F 0.32168(8) 0.44010(14) 0.58096(8) 0.0595(6) Uani 1 1 d . . . . .
F8 F 0.15318(7) 0.67442(11) 0.33761(9) 0.0543(5) Uani 1 1 d . . . . .
F13 F 0.34227(9) 0.55171(13) 0.19018(8) 0.0584(6) Uani 1 1 d . . . . .
F5 F 0.27370(8) 0.67421(12) 0.48659(9) 0.0576(6) Uani 1 1 d . . . . .
F20 F 0.33358(10) 0.31208(12) 0.52609(9) 0.0646(6) Uani 1 1 d . . . . .
F22 F 0.39216(9) 0.39093(15) 0.59152(8) 0.0680(7) Uani 1 1 d . . . . .
F15 F 0.42555(8) 0.73395(12) 0.29295(12) 0.0701(7) Uani 1 1 d . . . . .
F30 F 0.47689(8) 0.56584(15) 0.32606(9) 0.0643(6) Uani 1 1 d . . . . .
F14 F 0.41710(9) 0.64577(14) 0.20896(10) 0.0689(7) Uani 1 1 d . . . . .
F29 F 0.52616(8) 0.4462(2) 0.30724(9) 0.0841(9) Uani 1 1 d . . . . .
F28 F 0.51452(9) 0.32431(17) 0.36053(10) 0.0798(9) Uani 1 1 d . . . . .
C43 C 0.26201(9) 0.35955(13) 0.31208(10) 0.0224(5) Uani 1 1 d . . . . .
C50 C 0.34022(10) 0.34739(15) 0.27783(11) 0.0291(6) Uani 1 1 d . . . . .
N1 N 0.55142(11) 0.19165(15) 0.48352(12) 0.0450(7) Uani 1 1 d . . . . .
C49 C 0.29058(10) 0.35975(14) 0.26603(10) 0.0258(5) Uani 1 1 d . . . . .
C45 C 0.18277(10) 0.38638(15) 0.34632(11) 0.0289(6) Uani 1 1 d . . . . .
C48 C 0.25645(10) 0.28078(14) 0.32964(11) 0.0278(6) Uani 1 1 d . . . . .
C19 C 0.28298(10) 0.62018(14) 0.34874(11) 0.0280(6) Uani 1 1 d . . . . .
N2 N 0.48741(11) 0.18243(17) 0.56877(14) 0.0533(8) Uani 1 1 d . . . . .
C54 C 0.27331(11) 0.37524(15) 0.21325(11) 0.0301(6) Uani 1 1 d . . . . .
C44 C 0.20977(10) 0.38980(14) 0.29915(10) 0.0254(5) Uani 1 1 d . . . . .
C25 C 0.31810(11) 0.63617(15) 0.31024(12) 0.0314(6) Uani 1 1 d . . . . .
C47 C 0.22803(11) 0.27058(15) 0.37483(11) 0.0308(6) Uani 1 1 d . . . . .
C31 C 0.39604(10) 0.44406(16) 0.45275(10) 0.0283(6) Uani 1 1 d . . . . .
O4 O 0.34555(11) -0.13424(15) 0.41827(15) 0.0743(9) Uani 1 1 d . . . . .
C37 C 0.43430(10) 0.44175(17) 0.41657(11) 0.0333(6) Uani 1 1 d . . . . .
C20 C 0.29611(11) 0.65537(16) 0.40436(13) 0.0359(7) Uani 1 1 d . . . . .
C46 C 0.17944(11) 0.30972(16) 0.36626(12) 0.0326(6) Uani 1 1 d . . . . .
C26 C 0.31440(11) 0.59364(16) 0.26488(12) 0.0335(6) Uani 1 1 d . . . . .
C24 C 0.23170(11) 0.64870(15) 0.32468(13) 0.0342(6) Uani 1 1 d . . . . .
C23 C 0.19315(11) 0.63758(17) 0.35948(14) 0.0396(7) Uani 1 1 d . . . . .
C53 C 0.30236(12) 0.37741(17) 0.17547(12) 0.0371(7) Uani 1 1 d . . . . .
C33 C 0.34193(13) 0.37806(19) 0.50890(12) 0.0427(8) Uani 1 1 d . . . . .
C38 C 0.44176(10) 0.50274(18) 0.38821(12) 0.0358(7) Uani 1 1 d . . . . .
C36 C 0.41621(11) 0.48839(18) 0.50325(12) 0.0360(7) Uani 1 1 d . . . . .
C15 C 0.57542(12) 0.23289(17) 0.46996(13) 0.0399(7) Uani 1 1 d . . . . .
C51 C 0.36939(11) 0.35000(17) 0.24065(13) 0.0376(7) Uani 1 1 d . . . . .
C30 C 0.35665(12) 0.68324(16) 0.31752(14) 0.0404(7) Uani 1 1 d . . . . .
C35 C 0.38103(12) 0.4956(2) 0.54284(12) 0.0413(7) Uani 1 1 d . . . . .
C21 C 0.25978(12) 0.63835(18) 0.44087(13) 0.0402(7) Uani 1 1 d . . . . .
C52 C 0.35038(13) 0.36427(17) 0.18895(13) 0.0403(7) Uani 1 1 d . . . . .
C32 C 0.38056(12) 0.37116(17) 0.47319(11) 0.0361(7) Uani 1 1 d . . . . .
C22 C 0.20847(12) 0.66277(18) 0.41646(15) 0.0441(8) Uani 1 1 d . . . . .
C29 C 0.38893(13) 0.68709(18) 0.28323(17) 0.0490(9) Uani 1 1 d . . . . .
C27 C 0.34706(13) 0.59651(19) 0.23113(13) 0.0426(8) Uani 1 1 d . . . . .
C39 C 0.47237(12) 0.5055(2) 0.35180(13) 0.0479(9) Uani 1 1 d . . . . .
C28 C 0.38458(13) 0.6433(2) 0.24063(15) 0.0484(9) Uani 1 1 d . . . . .
C34 C 0.35890(13) 0.4263(2) 0.55708(12) 0.0468(8) Uani 1 1 d . . . . .
C17 C 0.47690(14) 0.2185(2) 0.59903(19) 0.0654(12) Uani 1 1 d . . . . .
C42 C 0.46047(11) 0.3823(2) 0.40569(13) 0.0433(8) Uani 1 1 d . . . . .
C40 C 0.49684(12) 0.4451(3) 0.34224(14) 0.0575(11) Uani 1 1 d . . . . .
O3A O 0.38113(15) 0.0036(3) 0.56111(14) 0.0817(14) Uani 0.828(4) 1 d . U . A 1
C9 C 0.35377(13) -0.0754(2) 0.42536(16) 0.0486(8) Uani 1 1 d . . . . .
C16 C 0.60593(14) 0.2860(2) 0.45282(18) 0.0559(10) Uani 1 1 d . . . . .
H16A H 0.607372 0.278368 0.415613 0.084 Uiso 1 1 calc GR . . . .
H16B H 0.638371 0.282423 0.473894 0.084 Uiso 1 1 calc GR . . . .
H16C H 0.592823 0.333518 0.457294 0.084 Uiso 1 1 calc GR . . . .
C41 C 0.49095(12) 0.3846(3) 0.36893(15) 0.0559(11) Uani 1 1 d . . . . .
C11A C 0.28972(14) 0.0427(2) 0.38912(17) 0.0425(9) Uani 0.828(4) 1 d . U . A 1
H11A H 0.275363 0.006543 0.365678 0.051 Uiso 0.828(4) 1 calc R . . A 1
C12A C 0.31719(15) 0.0991(2) 0.37614(16) 0.0407(9) Uani 0.828(4) 1 d . U . A 1
H12A H 0.324575 0.108305 0.342332 0.049 Uiso 0.828(4) 1 calc R . . A 1
C8A C 0.37682(17) 0.0089(3) 0.51647(16) 0.0489(11) Uani 0.828(4) 1 d D U . A 1
C14A C 0.3119(3) 0.1087(5) 0.4627(5) 0.0598(14) Uani 0.828(4) 1 d . U . A 1
H14A H 0.314923 0.126017 0.497659 0.072 Uiso 0.828(4) 1 calc R . . A 1
C10A C 0.28668(15) 0.0480(3) 0.44296(19) 0.0502(10) Uani 0.828(4) 1 d . U . A 1
H10A H 0.270404 0.016027 0.462186 0.060 Uiso 0.828(4) 1 calc R . . A 1
C13A C 0.33231(16) 0.1406(2) 0.42212(17) 0.0457(10) Uani 0.828(4) 1 d . U . A 1
H13A H 0.352229 0.181676 0.425124 0.055 Uiso 0.828(4) 1 calc R . . A 1
C18 C 0.4630(2) 0.2641(4) 0.6395(3) 0.106(2) Uani 1 1 d . . . . .
H18A H 0.428754 0.275899 0.629895 0.160 Uiso 1 1 calc GR . . . .
H18B H 0.482066 0.307958 0.642515 0.160 Uiso 1 1 calc GR . . . .
H18C H 0.468812 0.238931 0.673325 0.160 Uiso 1 1 calc GR . . . .
C55 C 0.500000 0.2362(4) 0.250000 0.126(5) Uani 1 2 d S T P . .
H55A H 0.484223 0.267408 0.272688 0.152 Uiso 0.5 1 calc R . . . .
H55B H 0.515777 0.267407 0.227312 0.152 Uiso 0.5 1 calc R . . . .
C13B C 0.3797(10) 0.0770(12) 0.5240(11) 0.072(5) Uani 0.172(4) 1 d D U . A 2
H13B H 0.409790 0.074095 0.547236 0.086 Uiso 0.172(4) 1 calc R . . A 2
C14B C 0.3447(8) 0.0246(12) 0.5173(10) 0.069(4) Uani 0.172(4) 1 d D U . A 2
H14B H 0.347112 -0.019940 0.535131 0.083 Uiso 0.172(4) 1 calc R . . A 2
C12B C 0.3642(10) 0.1342(15) 0.4915(10) 0.072(4) Uani 0.172(4) 1 d D U . A 2
H12B H 0.381153 0.176882 0.487396 0.086 Uiso 0.172(4) 1 calc R . . A 2
C10B C 0.3057(9) 0.0472(14) 0.4807(10) 0.065(3) Uani 0.172(4) 1 d D U . A 2
H10B H 0.276686 0.022057 0.468119 0.078 Uiso 0.172(4) 1 calc R . . A 2
Mo1 Mo 0.43643(2) 0.03169(2) 0.36186(2) 0.03360(8) Uani 1 1 d D . . . .
O2A O 0.41561(13) 0.19507(16) 0.34610(14) 0.0658(9) Uani 0.916(3) 1 d . . . B 1
C6A C 0.42182(19) -0.0810(2) 0.32427(17) 0.0527(10) Uani 0.916(3) 1 d . U . B 1
H6A H 0.423948 -0.123149 0.344872 0.063 Uiso 0.916(3) 1 calc R . . B 1
C2A C 0.42327(15) 0.1359(2) 0.35399(17) 0.0468(9) Uani 0.916(3) 1 d . . . B 1
C4A C 0.39251(16) 0.0179(2) 0.27860(15) 0.0524(10) Uani 0.916(3) 1 d . U . B 1
H4A H 0.371325 0.054313 0.262912 0.063 Uiso 0.916(3) 1 calc R . . B 1
C5A C 0.38011(16) -0.0399(2) 0.30836(15) 0.0506(10) Uani 0.916(3) 1 d . U . B 1
H5A H 0.349172 -0.049412 0.316236 0.061 Uiso 0.916(3) 1 calc R . . B 1
C7A C 0.45961(17) -0.0491(2) 0.30464(17) 0.0560(10) Uani 0.916(3) 1 d . U . B 1
H7A H 0.491798 -0.066046 0.309666 0.067 Uiso 0.916(3) 1 calc R . . B 1
C3A C 0.44198(17) 0.0122(3) 0.27615(16) 0.0550(10) Uani 0.916(3) 1 d . U . B 1
H3A H 0.459955 0.043892 0.258558 0.066 Uiso 0.916(3) 1 calc R . . B 1
C1A C 0.50633(15) 0.0573(3) 0.37699(18) 0.0569(11) Uani 0.916(3) 1 d . U . B 1
O1A O 0.54614(11) 0.0721(3) 0.38332(17) 0.0885(13) Uani 0.916(3) 1 d . U . B 1
C8B C 0.3356(7) 0.0623(13) 0.3669(4) 0.053(6) Uani 0.172(4) 1 d D U . A 2
O3B O 0.3110(6) 0.0850(11) 0.3277(6) 0.069(5) Uani 0.172(4) 1 d . U . A 2
C6B C 0.3842(14) 0.1188(17) 0.3181(15) 0.067(6) Uani 0.084(3) 1 d D U . B 2
H6B H 0.355918 0.131916 0.330734 0.080 Uiso 0.084(3) 1 calc R . . B 2
C7B C 0.3881(13) 0.068(2) 0.2828(9) 0.063(4) Uani 0.084(3) 1 d D U . B 2
H7B H 0.362307 0.038517 0.266138 0.076 Uiso 0.084(3) 1 calc R . . B 2
C3B C 0.4332(13) 0.0638(19) 0.2742(8) 0.062(4) Uani 0.084(3) 1 d D U . B 2
H3B H 0.445751 0.031477 0.251786 0.074 Uiso 0.084(3) 1 calc R . . B 2
C4B C 0.4569(15) 0.1152(17) 0.3040(12) 0.068(6) Uani 0.084(3) 1 d D U . B 2
H4B H 0.489675 0.127139 0.305021 0.081 Uiso 0.084(3) 1 calc R . . B 2
C5B C 0.4279(15) 0.1476(8) 0.3322(14) 0.066(6) Uani 0.084(3) 1 d D U . B 2
H5B H 0.436737 0.184250 0.357508 0.079 Uiso 0.084(3) 1 calc R . . B 2
O1B O 0.3922(14) -0.1196(16) 0.3274(13) 0.059(6) Uani 0.084(3) 1 d . U . B 2
C1B C 0.403(2) -0.066(2) 0.339(2) 0.051(5) Uani 0.084(3) 1 d . U . B 2
C11B C 0.3184(16) 0.115(2) 0.466(3) 0.062(3) Uani 0.172(4) 1 d D U . A 2
H11B H 0.298047 0.144871 0.442286 0.075 Uiso 0.172(4) 1 calc R . . A 2
C2B C 0.4973(18) -0.008(3) 0.354(2) 0.063(5) Uani 0.084(3) 1 d . U . B 2
O2B O 0.5335(13) -0.029(2) 0.3527(15) 0.074(8) Uani 0.084(3) 1 d . U . B 2


_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
Mo2 P2 2.5002(7) . ?
Mo2 P1 2.4525(8) . ?
Mo2 C9 2.007(4) . ?
Mo2 C11A 2.324(4) . ?
Mo2 C12A 2.342(4) . ?
Mo2 C8A 2.006(4) . ?
Mo2 C14A 2.310(14) . ?
Mo2 C10A 2.300(4) . ?
Mo2 C13A 2.316(4) . ?
Mo2 C13B 2.34(3) . ?
Mo2 C14B 2.22(3) . ?
Mo2 C12B 2.41(3) . ?
Mo2 C10B 2.21(2) . ?
Mo2 Mo1 3.0544(3) . ?
Mo2 C8B 2.006(5) . ?
Mo2 C11B 2.30(8) . ?
Cu1 P2 2.2722(8) 5_656 ?
Cu1 P1 2.2665(8) . ?
Cu1 N1 1.982(3) . ?
Cu1 N2 1.993(3) . ?
P2 P1 2.0760(10) . ?
P2 Mo1 2.4432(8) . ?
Al1 F1 1.6738(16) . ?
Al1 O7 1.7481(18) . ?
Al1 O6 1.7442(19) . ?
Al1 O5 1.7490(18) . ?
P1 Mo1 2.5218(9) . ?
Cl1 C55 1.715(4) . ?
F33 C44 1.344(3) . ?
F34 C45 1.337(3) . ?
F42 C50 1.335(3) . ?
F32 C44 1.359(3) . ?
F40 C48 1.358(3) . ?
F41 C48 1.343(3) . ?
F38 C47 1.333(3) . ?
F35 C45 1.354(3) . ?
F12 C26 1.331(4) . ?
F17 C32 1.344(4) . ?
F4 C21 1.336(4) . ?
O7 C43 1.370(3) . ?
O6 C31 1.377(3) . ?
F31 C38 1.336(4) . ?
F2 C20 1.349(4) . ?
F37 C46 1.353(3) . ?
F46 C54 1.342(4) . ?
F19 C33 1.336(4) . ?
F9 C23 1.338(4) . ?
F39 C47 1.356(3) . ?
F11 C24 1.347(4) . ?
F36 C46 1.343(3) . ?
F23 C35 1.341(4) . ?
O5 C19 1.369(3) . ?
F26 C36 1.344(4) . ?
F45 C53 1.340(4) . ?
F25 C36 1.354(4) . ?
F10 C24 1.355(3) . ?
F7 C22 1.342(4) . ?
F18 C32 1.362(3) . ?
F3 C20 1.356(3) . ?
F43 C51 1.341(4) . ?
F24 C35 1.353(4) . ?
F44 C52 1.336(3) . ?
F16 C30 1.336(4) . ?
F6 C22 1.352(4) . ?
F27 C42 1.330(5) . ?
F21 C34 1.338(4) . ?
F8 C23 1.357(4) . ?
F13 C27 1.339(4) . ?
F5 C21 1.354(4) . ?
F20 C33 1.351(4) . ?
F22 C34 1.346(4) . ?
F15 C29 1.347(4) . ?
F30 C39 1.332(5) . ?
F14 C28 1.338(4) . ?
F29 C40 1.333(4) . ?
F28 C41 1.351(4) . ?
C43 C49 1.554(4) . ?
C43 C48 1.563(4) . ?
C43 C44 1.560(4) . ?
C50 C49 1.400(4) . ?
C50 C51 1.376(4) . ?
N1 C15 1.126(4) . ?
C49 C54 1.393(4) . ?
C45 C44 1.552(4) . ?
C45 C46 1.537(4) . ?
C48 C47 1.545(4) . ?
C19 C25 1.557(4) . ?
C19 C20 1.563(4) . ?
C19 C24 1.564(4) . ?
N2 C17 1.115(5) . ?
C54 C53 1.385(4) . ?
C25 C26 1.406(4) . ?
C25 C30 1.389(4) . ?
C47 C46 1.538(4) . ?
C31 C37 1.553(4) . ?
C31 C36 1.565(4) . ?
C31 C32 1.558(4) . ?
O4 C9 1.137(5) . ?
C37 C38 1.396(5) . ?
C37 C42 1.396(4) . ?
C20 C21 1.548(5) . ?
C26 C27 1.381(5) . ?
C24 C23 1.548(4) . ?
C23 C22 1.532(5) . ?
C53 C52 1.361(5) . ?
C33 C32 1.557(5) . ?
C33 C34 1.543(5) . ?
C38 C39 1.390(5) . ?
C36 C35 1.557(4) . ?
C15 C16 1.440(5) . ?
C51 C52 1.372(5) . ?
C30 C29 1.384(5) . ?
C35 C34 1.519(6) . ?
C21 C22 1.543(5) . ?
C29 C28 1.361(6) . ?
C27 C28 1.365(5) . ?
C39 C40 1.373(6) . ?
C17 C18 1.459(6) . ?
C42 C41 1.394(5) . ?
C40 C41 1.356(7) . ?
O3A C8A 1.142(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.390(6) . ?
C11A C10A 1.412(7) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.420(6) . ?
C14A H14A 0.9500 . ?
C14A C10A 1.390(10) . ?
C14A C13A 1.417(13) . ?
C10A H10A 0.9500 . ?
C13A H13A 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C13B H13B 0.9500 . ?
C13B C14B 1.383(15) . ?
C13B C12B 1.383(15) . ?
C14B H14B 0.9500 . ?
C14B C10B 1.384(15) . ?
C12B H12B 0.9500 . ?
C12B C11B 1.386(15) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.392(15) . ?
Mo1 C6A 2.332(4) . ?
Mo1 C2A 1.995(4) . ?
Mo1 C4A 2.295(4) . ?
Mo1 C5A 2.335(4) . ?
Mo1 C7A 2.295(4) . ?
Mo1 C3A 2.277(4) . ?
Mo1 C1A 2.002(4) . ?
Mo1 C6B 2.35(2) . ?
Mo1 C7B 2.343(19) . ?
Mo1 C3B 2.330(19) . ?
Mo1 C4B 2.31(2) . ?
Mo1 C5B 2.305(10) . ?
Mo1 C1B 2.10(5) . ?
Mo1 C2B 1.91(5) . ?
O2A C2A 1.143(5) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.406(7) . ?
C6A C7A 1.397(7) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.410(6) . ?
C4A C3A 1.415(7) . ?
C5A H5A 0.9500 . ?
C7A H7A 0.9500 . ?
C7A C3A 1.408(7) . ?
C3A H3A 0.9500 . ?
C1A O1A 1.142(5) . ?
C8B O3B 1.198(16) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.342(15) . ?
C6B C5B 1.337(17) . ?
C7B H7B 0.9500 . ?
C7B C3B 1.336(17) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.337(17) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.336(16) . ?
C5B H5B 0.9500 . ?
O1B C1B 1.07(6) . ?
C11B H11B 0.9500 . ?
C2B O2B 1.11(6) . ?

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
P2 Mo2 Mo1 51.002(19) . . ?
P1 Mo2 P2 49.55(3) . . ?
P1 Mo2 Mo1 53.15(2) . . ?
C9 Mo2 P2 72.20(10) . . ?
C9 Mo2 P1 121.71(10) . . ?
C9 Mo2 C11A 84.01(15) . . ?
C9 Mo2 C12A 111.38(15) . . ?
C9 Mo2 C14A 125.1(2) . . ?
C9 Mo2 C10A 91.03(17) . . ?
C9 Mo2 C13A 142.76(15) . . ?
C9 Mo2 C13B 122.3(5) . . ?
C9 Mo2 C14B 93.2(6) . . ?
C9 Mo2 C12B 151.4(7) . . ?
C9 Mo2 C10B 96.3(7) . . ?
C9 Mo2 Mo1 91.05(11) . . ?
C9 Mo2 C11B 130.1(7) . . ?
C11A Mo2 P2 145.59(11) . . ?
C11A Mo2 P1 143.79(11) . . ?
C11A Mo2 C12A 34.66(15) . . ?
C11A Mo2 Mo1 106.66(11) . . ?
C12A Mo2 P2 135.87(12) . . ?
C12A Mo2 P1 109.18(11) . . ?
C12A Mo2 Mo1 84.94(12) . . ?
C8A Mo2 P2 83.01(14) . . ?
C8A Mo2 P1 86.33(14) . . ?
C8A Mo2 C9 89.02(19) . . ?
C8A Mo2 C11A 121.89(18) . . ?
C8A Mo2 C12A 139.32(18) . . ?
C8A Mo2 C14A 80.8(3) . . ?
C8A Mo2 C10A 87.30(18) . . ?
C8A Mo2 C13A 109.69(18) . . ?
C8A Mo2 Mo1 131.16(14) . . ?
C14A Mo2 P2 155.9(2) . . ?
C14A Mo2 P1 111.38(19) . . ?
C14A Mo2 C11A 58.4(3) . . ?
C14A Mo2 C12A 58.5(3) . . ?
C14A Mo2 C13A 35.7(3) . . ?
C14A Mo2 Mo1 134.7(2) . . ?
C10A Mo2 P2 160.69(13) . . ?
C10A Mo2 P1 146.47(13) . . ?
C10A Mo2 C11A 35.57(16) . . ?
C10A Mo2 C12A 58.73(17) . . ?
C10A Mo2 C14A 35.1(2) . . ?
C10A Mo2 C13A 59.34(17) . . ?
C10A Mo2 Mo1 141.51(12) . . ?
C13A Mo2 P2 139.86(12) . . ?
C13A Mo2 P1 92.22(12) . . ?
C13A Mo2 C11A 58.75(15) . . ?
C13A Mo2 C12A 35.49(15) . . ?
C13A Mo2 Mo1 99.08(12) . . ?
C13B Mo2 P2 97.0(7) . . ?
C13B Mo2 P1 73.1(7) . . ?
C13B Mo2 C12B 33.8(4) . . ?
C13B Mo2 Mo1 126.2(7) . . ?
C14B Mo2 P2 108.3(6) . . ?
C14B Mo2 P1 105.4(6) . . ?
C14B Mo2 C13B 35.2(4) . . ?
C14B Mo2 C12B 58.4(9) . . ?
C14B Mo2 Mo1 156.0(5) . . ?
C14B Mo2 C11B 58.0(12) . . ?
C12B Mo2 P2 116.8(6) . . ?
C12B Mo2 P1 73.5(7) . . ?
C12B Mo2 Mo1 116.0(7) . . ?
C10B Mo2 P2 143.6(6) . . ?
C10B Mo2 P1 130.5(7) . . ?
C10B Mo2 C13B 59.3(11) . . ?
C10B Mo2 C14B 36.4(4) . . ?
C10B Mo2 C12B 59.7(10) . . ?
C10B Mo2 Mo1 165.3(6) . . ?
C10B Mo2 C11B 35.8(8) . . ?
C8B Mo2 P2 116.0(7) . . ?
C8B Mo2 P1 106.0(7) . . ?
C8B Mo2 C9 96.3(7) . . ?
C8B Mo2 C13B 135.9(9) . . ?
C8B Mo2 C14B 135.5(9) . . ?
C8B Mo2 C12B 102.4(9) . . ?
C8B Mo2 C10B 99.2(9) . . ?
C8B Mo2 Mo1 67.2(7) . . ?
C8B Mo2 C11B 83.5(14) . . ?
C11B Mo2 P2 150.7(9) . . ?
C11B Mo2 P1 105.9(7) . . ?
C11B Mo2 C13B 56.2(13) . . ?
C11B Mo2 C12B 34.1(6) . . ?
C11B Mo2 Mo1 132.5(11) . . ?
P1 Cu1 P2 108.22(3) . 5_656 ?
N1 Cu1 P2 110.72(9) . 5_656 ?
N1 Cu1 P1 115.00(9) . . ?
N1 Cu1 N2 102.42(14) . . ?
N2 Cu1 P2 107.86(10) . 5_656 ?
N2 Cu1 P1 112.36(9) . . ?
Cu1 P2 Mo2 142.23(4) 5_656 . ?
Cu1 P2 Mo1 138.12(4) 5_656 . ?
P1 P2 Mo2 64.03(3) . . ?
P1 P2 Cu1 134.06(4) . 5_656 ?
P1 P2 Mo1 67.27(3) . . ?
Mo1 P2 Mo2 76.31(2) . . ?
F1 Al1 O7 109.79(8) . . ?
F1 Al1 O6 108.88(9) . . ?
F1 Al1 O5 109.74(9) . . ?
O7 Al1 O5 108.65(9) . . ?
O6 Al1 O7 110.14(9) . . ?
O6 Al1 O5 109.63(9) . . ?
Mo2 P1 Mo1 75.75(2) . . ?
Cu1 P1 Mo2 147.73(4) . . ?
Cu1 P1 Mo1 136.04(4) . . ?
P2 P1 Mo2 66.42(3) . . ?
P2 P1 Cu1 117.54(4) . . ?
P2 P1 Mo1 63.33(3) . . ?
C43 O7 Al1 136.64(16) . . ?
C31 O6 Al1 136.80(17) . . ?
C19 O5 Al1 136.97(17) . . ?
O7 C43 C49 111.8(2) . . ?
O7 C43 C48 108.5(2) . . ?
O7 C43 C44 106.2(2) . . ?
C49 C43 C48 108.5(2) . . ?
C49 C43 C44 116.0(2) . . ?
C44 C43 C48 105.4(2) . . ?
F42 C50 C49 121.8(2) . . ?
F42 C50 C51 115.1(3) . . ?
C51 C50 C49 123.1(3) . . ?
C15 N1 Cu1 174.7(3) . . ?
C50 C49 C43 118.2(2) . . ?
C54 C49 C43 127.7(2) . . ?
C54 C49 C50 114.0(2) . . ?
F34 C45 F35 107.3(2) . . ?
F34 C45 C44 112.7(2) . . ?
F34 C45 C46 108.9(2) . . ?
F35 C45 C44 107.6(2) . . ?
F35 C45 C46 108.4(2) . . ?
C46 C45 C44 111.7(2) . . ?
F40 C48 C43 109.7(2) . . ?
F40 C48 C47 107.3(2) . . ?
F41 C48 F40 106.6(2) . . ?
F41 C48 C43 110.9(2) . . ?
F41 C48 C47 106.5(2) . . ?
C47 C48 C43 115.5(2) . . ?
O5 C19 C25 111.1(2) . . ?
O5 C19 C20 105.8(2) . . ?
O5 C19 C24 108.9(2) . . ?
C25 C19 C20 115.7(2) . . ?
C25 C19 C24 109.4(2) . . ?
C20 C19 C24 105.6(2) . . ?
C17 N2 Cu1 175.4(4) . . ?
F46 C54 C49 122.3(3) . . ?
F46 C54 C53 114.5(3) . . ?
C53 C54 C49 123.3(3) . . ?
F33 C44 F32 108.5(2) . . ?
F33 C44 C43 109.7(2) . . ?
F33 C44 C45 108.4(2) . . ?
F32 C44 C43 112.9(2) . . ?
F32 C44 C45 103.7(2) . . ?
C45 C44 C43 113.5(2) . . ?
C26 C25 C19 117.6(2) . . ?
C30 C25 C19 127.7(3) . . ?
C30 C25 C26 114.3(3) . . ?
F38 C47 F39 108.0(2) . . ?
F38 C47 C48 110.0(2) . . ?
F38 C47 C46 108.4(2) . . ?
F39 C47 C48 108.4(2) . . ?
F39 C47 C46 107.9(2) . . ?
C46 C47 C48 113.9(2) . . ?
O6 C31 C37 111.3(2) . . ?
O6 C31 C36 108.2(2) . . ?
O6 C31 C32 105.6(2) . . ?
C37 C31 C36 109.2(2) . . ?
C37 C31 C32 116.7(2) . . ?
C32 C31 C36 105.5(2) . . ?
C38 C37 C31 118.8(3) . . ?
C38 C37 C42 114.5(3) . . ?
C42 C37 C31 126.6(3) . . ?
F2 C20 F3 108.0(2) . . ?
F2 C20 C19 109.4(2) . . ?
F2 C20 C21 108.0(3) . . ?
F3 C20 C19 113.2(3) . . ?
F3 C20 C21 104.3(2) . . ?
C21 C20 C19 113.6(2) . . ?
F37 C46 C45 109.2(2) . . ?
F37 C46 C47 108.5(2) . . ?
F36 C46 F37 107.2(2) . . ?
F36 C46 C45 109.1(2) . . ?
F36 C46 C47 110.0(2) . . ?
C45 C46 C47 112.8(2) . . ?
F12 C26 C25 121.9(3) . . ?
F12 C26 C27 114.9(3) . . ?
C27 C26 C25 123.2(3) . . ?
F11 C24 F10 106.5(2) . . ?
F11 C24 C19 111.7(2) . . ?
F11 C24 C23 106.4(3) . . ?
F10 C24 C19 109.4(2) . . ?
F10 C24 C23 107.4(2) . . ?
C23 C24 C19 115.0(2) . . ?
F9 C23 F8 107.7(3) . . ?
F9 C23 C24 109.6(3) . . ?
F9 C23 C22 108.9(3) . . ?
F8 C23 C24 108.1(3) . . ?
F8 C23 C22 108.1(3) . . ?
C22 C23 C24 114.2(3) . . ?
F45 C53 C54 119.5(3) . . ?
F45 C53 C52 120.1(3) . . ?
C52 C53 C54 120.4(3) . . ?
F19 C33 F20 107.2(3) . . ?
F19 C33 C32 112.5(2) . . ?
F19 C33 C34 108.6(3) . . ?
F20 C33 C32 107.6(3) . . ?
F20 C33 C34 108.6(3) . . ?
C34 C33 C32 112.2(3) . . ?
F31 C38 C37 121.6(3) . . ?
F31 C38 C39 114.4(3) . . ?
C39 C38 C37 123.9(3) . . ?
F26 C36 F25 106.3(2) . . ?
F26 C36 C31 111.9(2) . . ?
F26 C36 C35 106.4(3) . . ?
F25 C36 C31 109.7(2) . . ?
F25 C36 C35 107.6(2) . . ?
C35 C36 C31 114.5(2) . . ?
N1 C15 C16 179.5(4) . . ?
F43 C51 C50 119.5(3) . . ?
F43 C51 C52 119.9(3) . . ?
C52 C51 C50 120.5(3) . . ?
F16 C30 C25 122.6(3) . . ?
F16 C30 C29 114.7(3) . . ?
C29 C30 C25 122.6(3) . . ?
F23 C35 F24 107.1(3) . . ?
F23 C35 C36 109.2(3) . . ?
F23 C35 C34 108.8(3) . . ?
F24 C35 C36 107.7(3) . . ?
F24 C35 C34 108.5(3) . . ?
C34 C35 C36 115.1(3) . . ?
F4 C21 F5 107.3(3) . . ?
F4 C21 C20 112.8(2) . . ?
F4 C21 C22 108.8(3) . . ?
F5 C21 C20 108.0(3) . . ?
F5 C21 C22 108.2(3) . . ?
C22 C21 C20 111.6(3) . . ?
F44 C52 C53 120.9(3) . . ?
F44 C52 C51 120.4(3) . . ?
C53 C52 C51 118.7(3) . . ?
F17 C32 F18 108.0(2) . . ?
F17 C32 C31 110.0(2) . . ?
F17 C32 C33 107.9(3) . . ?
F18 C32 C31 113.4(3) . . ?
F18 C32 C33 103.8(2) . . ?
C33 C32 C31 113.4(3) . . ?
F7 C22 F6 107.6(3) . . ?
F7 C22 C23 109.9(3) . . ?
F7 C22 C21 109.6(3) . . ?
F6 C22 C23 108.2(3) . . ?
F6 C22 C21 109.0(3) . . ?
C23 C22 C21 112.5(3) . . ?
F15 C29 C30 119.3(4) . . ?
F15 C29 C28 119.9(3) . . ?
C28 C29 C30 120.8(3) . . ?
F13 C27 C26 119.4(3) . . ?
F13 C27 C28 120.7(3) . . ?
C28 C27 C26 119.9(3) . . ?
F30 C39 C38 119.8(3) . . ?
F30 C39 C40 121.0(3) . . ?
C40 C39 C38 119.2(4) . . ?
F14 C28 C29 120.2(4) . . ?
F14 C28 C27 120.6(4) . . ?
C29 C28 C27 119.2(3) . . ?
F21 C34 F22 107.7(3) . . ?
F21 C34 C33 109.3(3) . . ?
F21 C34 C35 109.8(3) . . ?
F22 C34 C33 108.8(3) . . ?
F22 C34 C35 108.3(3) . . ?
C35 C34 C33 112.9(3) . . ?
N2 C17 C18 178.4(7) . . ?
F27 C42 C37 122.6(3) . . ?
F27 C42 C41 115.6(3) . . ?
C41 C42 C37 121.9(4) . . ?
F29 C40 C39 120.4(5) . . ?
F29 C40 C41 120.4(4) . . ?
C41 C40 C39 119.2(3) . . ?
O4 C9 Mo2 178.1(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F28 C41 C42 117.9(4) . . ?
F28 C41 C40 120.7(4) . . ?
C40 C41 C42 121.4(3) . . ?
Mo2 C11A H11A 121.3 . . ?
C12A C11A Mo2 73.4(2) . . ?
C12A C11A H11A 125.7 . . ?
C12A C11A C10A 108.7(4) . . ?
C10A C11A Mo2 71.3(2) . . ?
C10A C11A H11A 125.7 . . ?
Mo2 C12A H12A 122.5 . . ?
C11A C12A Mo2 72.0(2) . . ?
C11A C12A H12A 125.9 . . ?
C11A C12A C13A 108.2(4) . . ?
C13A C12A Mo2 71.3(2) . . ?
C13A C12A H12A 125.9 . . ?
O3A C8A Mo2 173.8(5) . . ?
Mo2 C14A H14A 121.7 . . ?
C10A C14A Mo2 72.1(6) . . ?
C10A C14A H14A 125.5 . . ?
C10A C14A C13A 109.0(10) . . ?
C13A C14A Mo2 72.4(6) . . ?
C13A C14A H14A 125.5 . . ?
Mo2 C10A H10A 119.7 . . ?
C11A C10A Mo2 73.1(2) . . ?
C11A C10A H10A 126.3 . . ?
C14A C10A Mo2 72.8(6) . . ?
C14A C10A C11A 107.5(7) . . ?
C14A C10A H10A 126.3 . . ?
Mo2 C13A H13A 120.1 . . ?
C12A C13A Mo2 73.2(2) . . ?
C12A C13A H13A 126.7 . . ?
C14A C13A Mo2 71.9(5) . . ?
C14A C13A C12A 106.6(6) . . ?
C14A C13A H13A 126.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Cl1 C55 Cl1 115.3(4) . 2_655 ?
Cl1 C55 H55A 108.5 2_655 . ?
Cl1 C55 H55A 108.5 . . ?
Cl1 C55 H55B 108.5 . . ?
Cl1 C55 H55B 108.5 2_655 . ?
H55A C55 H55B 107.5 . . ?
Mo2 C13B H13B 123.1 . . ?
C14B C13B Mo2 67.6(16) . . ?
C14B C13B H13B 125.2 . . ?
C12B C13B Mo2 75.7(16) . . ?
C12B C13B H13B 125.2 . . ?
C12B C13B C14B 110(2) . . ?
Mo2 C14B H14B 117.7 . . ?
C13B C14B Mo2 77.2(16) . . ?
C13B C14B H14B 125.4 . . ?
C13B C14B C10B 109(2) . . ?
C10B C14B Mo2 71.5(14) . . ?
C10B C14B H14B 125.4 . . ?
Mo2 C12B H12B 124.5 . . ?
C13B C12B Mo2 70.5(15) . . ?
C13B C12B H12B 127.8 . . ?
C13B C12B C11B 104(2) . . ?
C11B C12B Mo2 69(4) . . ?
C11B C12B H12B 127.8 . . ?
Mo2 C10B H10B 116.9 . . ?
C14B C10B Mo2 72.1(15) . . ?
C14B C10B H10B 127.8 . . ?
C14B C10B C11B 104.5(15) . . ?
C11B C10B Mo2 76(4) . . ?
C11B C10B H10B 127.8 . . ?
P2 Mo1 Mo2 52.684(18) . . ?
P2 Mo1 P1 49.40(2) . . ?
P1 Mo1 Mo2 51.10(2) . . ?
C6A Mo1 Mo2 99.70(13) . . ?
C6A Mo1 P2 84.63(11) . . ?
C6A Mo1 P1 133.68(12) . . ?
C6A Mo1 C5A 35.06(17) . . ?
C2A Mo1 Mo2 87.30(12) . . ?
C2A Mo1 P2 124.01(12) . . ?
C2A Mo1 P1 75.58(13) . . ?
C2A Mo1 C6A 146.21(17) . . ?
C2A Mo1 C4A 87.48(17) . . ?
C2A Mo1 C5A 114.19(17) . . ?
C2A Mo1 C7A 130.72(17) . . ?
C2A Mo1 C3A 95.91(17) . . ?
C2A Mo1 C1A 86.76(19) . . ?
C4A Mo1 Mo2 107.72(12) . . ?
C4A Mo1 P2 136.67(12) . . ?
C4A Mo1 P1 152.64(11) . . ?
C4A Mo1 C6A 58.84(16) . . ?
C4A Mo1 C5A 35.46(16) . . ?
C4A Mo1 C7A 59.39(16) . . ?
C5A Mo1 Mo2 85.53(11) . . ?
C5A Mo1 P2 101.21(11) . . ?
C5A Mo1 P1 135.98(11) . . ?
C7A Mo1 Mo2 134.67(13) . . ?
C7A Mo1 P2 104.35(12) . . ?
C7A Mo1 P1 146.92(12) . . ?
C7A Mo1 C6A 35.13(18) . . ?
C7A Mo1 C5A 58.80(16) . . ?
C3A Mo1 Mo2 142.96(12) . . ?
C3A Mo1 P2 139.97(12) . . ?
C3A Mo1 P1 164.30(13) . . ?
C3A Mo1 C6A 59.19(17) . . ?
C3A Mo1 C4A 36.06(17) . . ?
C3A Mo1 C5A 59.47(17) . . ?
C3A Mo1 C7A 35.86(17) . . ?
C1A Mo1 Mo2 127.69(13) . . ?
C1A Mo1 P2 90.01(13) . . ?
C1A Mo1 P1 77.16(14) . . ?
C1A Mo1 C6A 113.1(2) . . ?
C1A Mo1 C4A 123.85(18) . . ?
C1A Mo1 C5A 142.80(18) . . ?
C1A Mo1 C7A 84.11(19) . . ?
C1A Mo1 C3A 89.34(18) . . ?
C6B Mo1 Mo2 84.3(12) . . ?
C6B Mo1 P2 136.4(12) . . ?
C6B Mo1 P1 100.5(10) . . ?
C7B Mo1 Mo2 103.2(9) . . ?
C7B Mo1 P2 150.0(12) . . ?
C7B Mo1 P1 133.5(9) . . ?
C7B Mo1 C6B 33.2(4) . . ?
C3B Mo1 Mo2 136.3(9) . . ?
C3B Mo1 P2 165.0(9) . . ?
C3B Mo1 P1 144.5(9) . . ?
C3B Mo1 C6B 56.1(15) . . ?
C3B Mo1 C7B 33.2(5) . . ?
C4B Mo1 Mo2 134.6(10) . . ?
C4B Mo1 P2 154.8(10) . . ?
C4B Mo1 P1 112.3(9) . . ?
C4B Mo1 C6B 54.9(15) . . ?
C4B Mo1 C7B 54.2(16) . . ?
C4B Mo1 C3B 33.5(5) . . ?
C5B Mo1 Mo2 101.1(9) . . ?
C5B Mo1 P2 138.1(9) . . ?
C5B Mo1 P1 88.9(9) . . ?
C5B Mo1 C6B 33.4(5) . . ?
C5B Mo1 C7B 55.1(15) . . ?
C5B Mo1 C3B 56.6(4) . . ?
C5B Mo1 C4B 33.7(4) . . ?
C1B Mo1 Mo2 82.1(17) . . ?
C1B Mo1 P2 78.1(15) . . ?
C1B Mo1 P1 123.1(16) . . ?
C1B Mo1 C6B 105.3(17) . . ?
C1B Mo1 C7B 81.1(19) . . ?
C1B Mo1 C3B 90.7(18) . . ?
C1B Mo1 C4B 124.1(18) . . ?
C1B Mo1 C5B 135.9(17) . . ?
C2B Mo1 Mo2 139.4(16) . . ?
C2B Mo1 P2 86.8(16) . . ?
C2B Mo1 P1 105.3(16) . . ?
C2B Mo1 C6B 136(2) . . ?
C2B Mo1 C7B 114.7(18) . . ?
C2B Mo1 C3B 83.1(18) . . ?
C2B Mo1 C4B 82(2) . . ?
C2B Mo1 C5B 112(2) . . ?
C2B Mo1 C1B 90(2) . . ?
Mo1 C6A H6A 122.3 . . ?
C5A C6A Mo1 72.6(2) . . ?
C5A C6A H6A 125.8 . . ?
C7A C6A Mo1 71.0(2) . . ?
C7A C6A H6A 125.8 . . ?
C7A C6A C5A 108.4(4) . . ?
O2A C2A Mo1 175.6(4) . . ?
Mo1 C4A H4A 120.7 . . ?
C5A C4A Mo1 73.8(2) . . ?
C5A C4A H4A 125.9 . . ?
C5A C4A C3A 108.2(4) . . ?
C3A C4A Mo1 71.3(2) . . ?
C3A C4A H4A 125.9 . . ?
Mo1 C5A H5A 122.4 . . ?
C6A C5A Mo1 72.4(2) . . ?
C6A C5A C4A 107.6(4) . . ?
C6A C5A H5A 126.2 . . ?
C4A C5A Mo1 70.7(2) . . ?
C4A C5A H5A 126.2 . . ?
Mo1 C7A H7A 120.7 . . ?
C6A C7A Mo1 73.9(2) . . ?
C6A C7A H7A 125.7 . . ?
C6A C7A C3A 108.5(4) . . ?
C3A C7A Mo1 71.4(2) . . ?
C3A C7A H7A 125.7 . . ?
Mo1 C3A H3A 120.1 . . ?
C4A C3A Mo1 72.6(2) . . ?
C4A C3A H3A 126.4 . . ?
C7A C3A Mo1 72.8(2) . . ?
C7A C3A C4A 107.3(4) . . ?
C7A C3A H3A 126.4 . . ?
O1A C1A Mo1 177.0(4) . . ?
O3B C8B Mo2 169(2) . . ?
Mo1 C6B H6B 120.7 . . ?
C7B C6B Mo1 73.1(12) . . ?
C7B C6B H6B 126.6 . . ?
C5B C6B Mo1 71.5(9) . . ?
C5B C6B H6B 126.6 . . ?
C5B C6B C7B 107(4) . . ?
Mo1 C7B H7B 120.4 . . ?
C6B C7B Mo1 73.7(12) . . ?
C6B C7B H7B 124.7 . . ?
C3B C7B Mo1 72.9(12) . . ?
C3B C7B C6B 111(4) . . ?
C3B C7B H7B 124.7 . . ?
Mo1 C3B H3B 118.3 . . ?
C7B C3B Mo1 73.9(12) . . ?
C7B C3B H3B 127.6 . . ?
C7B C3B C4B 105(3) . . ?
C4B C3B Mo1 72.5(11) . . ?
C4B C3B H3B 127.6 . . ?
Mo1 C4B H4B 119.9 . . ?
C3B C4B Mo1 74.0(12) . . ?
C3B C4B H4B 124.7 . . ?
C5B C4B Mo1 72.9(9) . . ?
C5B C4B C3B 111(2) . . ?
C5B C4B H4B 124.7 . . ?
Mo1 C5B H5B 117.1 . . ?
C6B C5B Mo1 75.1(10) . . ?
C6B C5B H5B 126.5 . . ?
C4B C5B Mo1 73.4(10) . . ?
C4B C5B C6B 107(3) . . ?
C4B C5B H5B 126.5 . . ?
O1B C1B Mo1 171(5) . . ?
Mo2 C11B H11B 122.1 . . ?
C12B C11B Mo2 77(3) . . ?
C12B C11B C10B 112(2) . . ?
C12B C11B H11B 123.9 . . ?
C10B C11B Mo2 68(3) . . ?
C10B C11B H11B 123.9 . . ?
O2B C2B Mo1 176(5) . . ?

_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 2.010
_oxdiff_exptl_absorpt_empirical_full_min 0.591
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mp_abs_ana
_database_code_depnum_ccdc_archive 'CCDC 1866461'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-10-10 downloaded from the CCDC.
;
_audit_creation_date             2018-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C14 H21 Cu Fe N2 P5, Al C16 F36 O4, 1(C H2 Cl2)'
_chemical_formula_sum            'C31 H23 Al Cl2 Cu F36 Fe N2 O4 P5'
_chemical_formula_weight         1543.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         C31H23AlCl2CuF36FeN2O4P5
_chemical_oxdiff_usercomment     'gruener Block'
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9037(3)
_cell_length_b                   27.5664(6)
_cell_length_c                   17.8993(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.166(2)
_cell_angle_gamma                90
_cell_volume                     5325.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17852
_cell_measurement_temperature    123
_cell_measurement_theta_max      31.6670
_cell_measurement_theta_min      3.8660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 -14 -6 0.1196
4 24 -19 0.0905
5 -29 14 0.1131
-8 -11 22 0.1682
-14 13 0 0.1070
4 31 -14 0.1056
14 -4 -14 0.1135
5 -36 2 0.1423
-1 -36 9 0.1508
-12 24 7 0.1165
12 22 2 0.1144
1 27 17 0.1468
-10 13 19 0.1532
-12 -23 -3 0.1378
1 -26 -19 0.1255
-1 -7 -24 0.0992
-13 -6 -9 0.1128
3 7 23 0.1556
-13 11 -9 0.0706
11 -4 15 0.1514
5 36 4 0.1186
-2 35 11 0.1280
-6 -35 -2 0.1514

_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.225
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
14.2570 -13.7305 -6.3870 -0.3744 0.2888 0.8812
4.0563 23.9654 -19.4598 0.6511 -0.4977 0.5730
4.5377 -29.1871 13.6760 -0.7937 0.6082 -0.0065
-8.2922 -10.6043 21.8295 -0.3027 0.4445 -0.8431
-14.3056 12.9540 -0.4309 0.3707 -0.5344 -0.7596
4.0000 30.9995 -14.0000 0.8189 -0.2937 0.4708
14.0000 -3.9998 -14.0000 -0.1057 0.0249 1.0064
5.0000 -35.9993 2.0000 -0.9422 0.1989 0.2308
-1.0000 -35.9994 9.0000 -0.9432 0.2209 -0.2188
-12.0000 23.9995 7.0000 0.6308 -0.1641 -0.7708
12.0000 21.9997 2.0000 0.5291 0.5625 0.6084
1.0000 26.9996 17.0000 0.6504 0.6883 -0.2551
-10.0000 12.9997 19.0000 0.3146 0.3195 -0.8824
-12.0000 -22.9997 -3.0000 -0.5524 -0.5998 -0.5903
1.0000 -25.9996 -19.0000 -0.6252 -0.6821 0.3989
-1.0000 -6.9999 -24.0000 -0.1202 -0.9032 0.3833
-13.0000 -6.0000 -9.0000 -0.0991 -0.8220 -0.5341
3.0000 6.9999 23.0000 0.1174 0.9433 -0.2577
-13.0000 10.9997 -9.0000 0.3375 -0.7930 -0.5335
11.0000 -3.9998 15.0000 -0.1668 0.9426 0.3171
5.0000 35.9994 4.0000 0.9020 0.3927 0.1967
-2.0000 34.9994 11.0000 0.8779 0.3751 -0.3066
-6.0000 -34.9994 -2.0000 -0.8785 -0.3577 -0.2868

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55908
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.321
_diffrn_reflns_theta_min         3.227
_diffrn_ambient_temperature      123.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00   9.00   0.25   20.00    --  -19.91 -38.00-180.00  424
  2  ω   -101.00  15.00   0.25   20.00    --  -19.91 -77.00 -60.00  464
  3  ω   -110.00 -32.00   0.25   20.00    --  -19.91 178.00 -30.00  312
  4  ω    -49.00  58.00   0.25   20.00    --  -19.91  38.00 -60.00  428
  5  ω     -4.00  21.00   0.25   20.00    --   21.47 -99.00-180.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0025898000
_diffrn_orient_matrix_UB_12      0.0256802000
_diffrn_orient_matrix_UB_13      -0.0023733000
_diffrn_orient_matrix_UB_21      0.0378251000
_diffrn_orient_matrix_UB_22      0.0017036000
_diffrn_orient_matrix_UB_23      0.0355591000
_diffrn_orient_matrix_UB_31      0.0536780000
_diffrn_orient_matrix_UB_32      0.0000333000
_diffrn_orient_matrix_UB_33      -0.0182153000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13655
_reflns_number_total             16663
_reflns_odcompleteness_completeness 97.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_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 > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1515
_refine_ls_number_reflns         16663
_refine_ls_number_restraints     2709
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²+3.3963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F20A-C25 \\sim F19B-C25 \\sim F19A-C25 \\sim F21B-C25 \\sim F20B-C25 \\sim
F21A-C25
 with sigma of 0.01
 C17A-C16 \\sim C18C-C16 \\sim C16-C19C \\sim C19B-C16 \\sim C18A-C16 \\sim
C17B-C16 \\sim C18B-C16 ~
 C17C-C16 \\sim C19A-C16
 with sigma of 0.01
 C23A-C20A \\sim C23B-C20B \\sim C21A-C20A \\sim C20B-C21B \\sim C22B-C20B
\\sim C22A-C20A
 with sigma of 0.01
 C20C-C23C \\sim C20C-C22C \\sim C20C-C21C
 with sigma of 0.02
 C23C-C22C \\sim C22C-C21C \\sim C23C-C21C
 with sigma of 0.04
 F18C-C23C \\sim F16C-C23C \\sim F17C-C23C \\sim F14C-C22C \\sim F15C-C22C
\\sim F13C-C22C \\sim F11C-
 C21C \\sim F12C-C21C \\sim F10C-C21C
 with sigma of 0.02
 F18C-F16C \\sim F16C-F17C \\sim F17C-F18C \\sim F14C-F15C \\sim F15C-F13C
\\sim F13C-F14C \\sim F11C-
 F12C \\sim F12C-F10C \\sim F10C-F11C
 with sigma of 0.02
 F18C-C20C \\sim F16C-C20C \\sim F17C-C20C \\sim F14C-C20C \\sim F15C-C20C
\\sim F13C-C20C \\sim F11C-
 C20C \\sim F12C-C20C \\sim F10C-C20C
 with sigma of 0.1
 F12A-F10A \\sim F10A-F11A \\sim F11A-F12A
 with sigma of 0.02
 F17B-F18B \\sim F18B-F16B \\sim F16B-F17B
 with sigma of 0.01
 O2B-C20B \\sim O2C-C20C \\sim O2A-C20A
 with sigma of 0.02
 F11A-C21A \\sim F10B-C21B \\sim F10A-C21A \\sim F12B-C21B \\sim F11B-C21B
\\sim F12A-C21A \\sim F14B-
 C22B \\sim F15A-C22A \\sim F13A-C22A \\sim F13B-C22B \\sim F15B-C22B \\sim
F14A-C22A \\sim F16A-C23A ~
 F18A-C23A \\sim F16B-C23B \\sim F18B-C23B \\sim F17B-C23B \\sim F17A-C23A
 with sigma of 0.01
 F18A-F17A \\sim F17A-F16A \\sim F16A-F18A
 with sigma of 0.02
 Cl1A-C15A \\sim Cl2C-C15C \\sim Cl2A-C15A \\sim Cl1C-C15C \\sim Cl2B-C15B
\\sim Cl1B-C15B
 with sigma of 0.02
 F8A-C19A \\sim F1C-C17C \\sim F4B-C18B \\sim F9A-C19A \\sim F5B-C18B \\sim
F6B-C18B \\sim F7A-C19A ~
 F3C-C17C \\sim F2C-C17C \\sim F3B-C17B \\sim F1B-C17B \\sim F2B-C17B \\sim
F4A-C18A \\sim F8C-C19C ~
 F6A-C18A \\sim F5A-C18A \\sim F9C-C19C \\sim F7C-C19C \\sim F9B-C19B \\sim
F8B-C19B \\sim F7B-C19B ~
 F4C-C18C \\sim F3A-C17A \\sim F6C-C18C \\sim F5C-C18C \\sim F1A-C17A \\sim
F2A-C17A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O3B \\sim O3A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
F13A \\sim F12A \\sim F14A \\sim F10A \\sim F15A \\sim C20A \\sim F18A \\sim
F17A \\sim F11A \\sim F16A \\sim C22A \\sim C23A \\sim C21A \\sim F13B \\sim
C22B \\sim F15B \\sim F14B \\sim C20B \\sim C23B \\sim F17B \\sim F18B \\sim
F16B \\sim F10B \\sim C21B \\sim F12B \\sim F11B \\sim O2C \\sim O2A \\sim C20C
\\sim C23C \\sim F18C \\sim F16C \\sim F17C \\sim C22C \\sim F14C \\sim F15C
\\sim F13C \\sim C21C \\sim F11C \\sim F12C \\sim F10C: within 1.6A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Cl1C \\sim Cl2B \\sim Cl2A \\sim C15B \\sim C15C \\sim C15A \\sim Cl1B \\sim
Cl1A \\sim Cl2C: within 1.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
F27A \\sim F21A \\sim F25A \\sim F19A \\sim F26A \\sim F20A \\sim F22A \\sim
F23A \\sim F24A \\sim C24 \\sim C25 \\sim C27A \\sim C26A \\sim F24B \\sim C26B
\\sim F22B \\sim F23B \\sim F25B \\sim C27B \\sim F26B \\sim F27B \\sim F19B
\\sim F20B \\sim F21B: within 1.6A with sigma of 0.01 and sigma for terminal
atoms of 0.02
F1B \\sim F3B \\sim F6A \\sim F2B \\sim F8C \\sim F5A \\sim F4A \\sim F9C \\sim
F9B \\sim F7C \\sim F8B \\sim F3A \\sim F6C \\sim F5C \\sim F2A \\sim F7B \\sim
F1A \\sim F4C \\sim F5B \\sim F9A \\sim F4B \\sim F8A \\sim F6B \\sim F7A \\sim
F2C \\sim F1C \\sim F3C \\sim C17C \\sim C19A \\sim C18B \\sim C17B \\sim C18A
\\sim C19C \\sim C19B \\sim C17A \\sim C18C: within 1.6A with sigma of 0.005
and sigma for terminal atoms of 0.02
F35B \\sim F33A \\sim F34A \\sim F28B \\sim C29B \\sim F35A \\sim C31A \\sim
F29B \\sim F30B \\sim F36A \\sim F36B \\sim F31A \\sim C31B \\sim C30A: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F7A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F16B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.02
4. Others
 Sof(F25B)=Sof(C27B)=Sof(F26B)=Sof(F27B)=1-FVAR(1)
 Sof(F27A)=Sof(F25A)=Sof(F26A)=Sof(C27A)=FVAR(1)
 Sof(F19B)=Sof(F20B)=Sof(F21B)=1-FVAR(2)
 Sof(F21A)=Sof(F19A)=Sof(F20A)=FVAR(2)
 Sof(O1B)=1-FVAR(3)
 Sof(O1A)=FVAR(3)
 Sof(O4B)=Sof(F31B)=Sof(C30B)=Sof(F33B)=Sof(F32B)=Sof(F34B)=Sof(C31B)=
 Sof(F36B)=Sof(F35B)=Sof(F30B)=Sof(C29B)=Sof(F28B)=Sof(F29B)=1-FVAR(4)
 Sof(F32A)=Sof(F31A)=Sof(F28A)=Sof(F36A)=Sof(F29A)=Sof(F34A)=Sof(F35A)=
 Sof(F30A)=Sof(F33A)=Sof(O4A)=Sof(C31A)=Sof(C30A)=Sof(C29A)=FVAR(4)
 Fixed Sof: F7A(0.45) O3A(0.75) F13A(0.17) F12A(0.17) F14A(0.17) F10A(0.17)
 F15A(0.17) O2B(0.13) F22A(0.75) C20A(0.17) F18A(0.17) F23A(0.75) F17A(0.17)
 F24A(0.75) F11A(0.17) F16A(0.17) C22A(0.17) C23A(0.17) C19A(0.45) C21A(0.17)
 F8A(0.45) C26A(0.75) F3A(0.45) F1A(0.45) F2A(0.45) C17A(0.45) F4A(0.45)
 F5A(0.45) F6A(0.45) C18A(0.45) F9A(0.45) F2B(0.3) F3B(0.3) F1B(0.3) C17B(0.3)
 C19B(0.3) F8B(0.3) F9B(0.3) F5B(0.3) F4B(0.3) F6B(0.3) C18B(0.3) F7B(0.3)
 F9C(0.25) F7C(0.25) F8C(0.25) C19C(0.25) F4C(0.25) F5C(0.25) F6C(0.25)
 C18C(0.25) F3C(0.25) F2C(0.25) F1C(0.25) C17C(0.25) O3B(0.25) F24B(0.25)
 C26B(0.25) F22B(0.25) F23B(0.25) Cl1A(0.52) Cl2A(0.52) C15A(0.52) H15A(0.52)
 H15B(0.52) Cl1B(0.28) Cl2B(0.28) C15B(0.28) H15C(0.28) H15D(0.28) Cl1C(0.2)
 Cl2C(0.2) C15C(0.2) H15E(0.2) H15F(0.2) F13B(0.13) C22B(0.13) F15B(0.13)
 F14B(0.13) O2A(0.17) C20B(0.13) C23B(0.13) F17B(0.13) F18B(0.13) F16B(0.13)
 F10B(0.13) C21B(0.13) F12B(0.13) F11B(0.13) O2C(0.7) C20C(0.7) C23C(0.7)
 F18C(0.7) F16C(0.7) F17C(0.7) C22C(0.7) F14C(0.7) F15C(0.7) F13C(0.7)
 C21C(0.7) F11C(0.7) F12C(0.7) F10C(0.7)
5.a Secondary CH2 refined with riding coordinates:
 C15A(H15A,H15B), C15B(H15C,H15D), C15C(H15E,H15F)
5.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C),
 C9(H9A,H9B,H9C), C14(H14A,H14B,H14C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cu1 Cu 1.53305(2) 0.49476(2) 0.87288(2) 0.03031(6) Uani 1 1 d . . . . .
Fe1 Fe 1.74119(2) 0.59212(2) 1.03687(2) 0.02368(6) Uani 1 1 d . . . . .
P1 P 1.67528(5) 0.52175(2) 0.96952(2) 0.02797(9) Uani 1 1 d . . . . .
P2 P 1.35232(5) 0.47577(2) 0.91639(2) 0.02785(9) Uani 1 1 d . . . . .
P3 P 1.81314(5) 0.54800(2) 1.14883(3) 0.03573(11) Uani 1 1 d . . . . .
Al1 Al 0.83040(4) 0.64252(2) 0.54899(3) 0.02098(10) Uani 1 1 d . . . . .
P5 P 1.85761(5) 0.54447(2) 0.96110(3) 0.03642(11) Uani 1 1 d . . . . .
P4 P 1.94239(5) 0.55960(2) 1.07268(3) 0.04210(13) Uani 1 1 d . . . . .
F32A F 0.8159(9) 0.7097(2) 0.7756(3) 0.0435(10) Uani 0.620(16) 1 d . . P A 1
F31A F 0.9525(13) 0.7368(5) 0.7157(7) 0.0486(16) Uani 0.620(16) 1 d . U P A 1
F28A F 0.6867(7) 0.8012(2) 0.5993(3) 0.0491(11) Uani 0.620(16) 1 d . . P A 1
F36A F 0.5430(9) 0.7098(3) 0.5905(6) 0.0456(11) Uani 0.620(16) 1 d . U P A 1
F29A F 0.7128(5) 0.74680(17) 0.5163(2) 0.0422(8) Uani 0.620(16) 1 d . . P A 1
F34A F 0.5864(9) 0.7479(4) 0.7079(6) 0.068(2) Uani 0.620(16) 1 d . U P A 1
F27A F 0.77247(17) 0.62302(11) 0.33896(10) 0.0525(6) Uani 0.858(7) 1 d . U P A
1
F21A F 0.4795(7) 0.6855(4) 0.4170(4) 0.0599(12) Uani 0.67(2) 1 d D U P B 1
F35A F 0.6095(6) 0.6712(3) 0.6950(3) 0.0639(14) Uani 0.620(16) 1 d . U P A 1
N2 N 1.63414(17) 0.44441(6) 0.82605(9) 0.0359(4) Uani 1 1 d . . . . .
F25A F 0.7826(4) 0.56136(14) 0.4117(2) 0.0701(9) Uani 0.858(7) 1 d . U P A 1
F19A F 0.5189(5) 0.6585(3) 0.31212(18) 0.0636(13) Uani 0.67(2) 1 d D U P B 1
N1 N 1.47552(17) 0.53598(6) 0.78221(9) 0.0366(4) Uani 1 1 d . . . . .
F30A F 0.8687(4) 0.7783(2) 0.5813(3) 0.0451(9) Uani 0.620(16) 1 d . . P A 1
F7A F 0.9711(13) 0.4815(3) 0.6774(7) 0.074(3) Uani 0.45 1 d D U P A 1
F26A F 0.6350(2) 0.56751(10) 0.31801(15) 0.0666(8) Uani 0.858(7) 1 d . U P A 1
O3A O 0.6900(3) 0.63116(14) 0.49206(17) 0.0390(7) Uani 0.75 1 d . U P A 1
F13A F 1.1785(16) 0.6757(6) 0.6048(7) 0.086(3) Uani 0.17 1 d D U P A 1
C5 C 1.64929(17) 0.64857(6) 1.08451(9) 0.0263(3) Uani 1 1 d . . . . .
F33A F 0.7997(11) 0.7779(4) 0.7470(6) 0.072(2) Uani 0.620(16) 1 d . U P A 1
O4A O 0.8000(6) 0.67998(17) 0.6202(2) 0.0337(9) Uani 0.620(16) 1 d . . P A 1
C28 C 0.75297(17) 0.72298(6) 0.64231(10) 0.0274(3) Uani 1 1 d . . . . .
C1 C 1.58702(16) 0.63757(6) 1.01084(9) 0.0250(3) Uani 1 1 d . . . . .
F12A F 1.1469(10) 0.5949(6) 0.5242(8) 0.030(2) Uani 0.17 1 d D U P A 1
O1A O 0.8884(6) 0.58881(10) 0.5886(2) 0.0287(12) Uani 0.65(2) 1 d . . P A 1
F14A F 1.1230(18) 0.7437(6) 0.5459(9) 0.074(3) Uani 0.17 1 d D U P A 1
C2 C 1.67254(17) 0.64538(6) 0.95823(9) 0.0270(3) Uani 1 1 d . . . . .
F20A F 0.6509(7) 0.6992(2) 0.3850(5) 0.0778(14) Uani 0.67(2) 1 d D U P B 1
C4 C 1.77238(18) 0.66313(7) 1.07754(10) 0.0310(4) Uani 1 1 d . . . . .
F10A F 1.1824(13) 0.6253(6) 0.4175(8) 0.050(3) Uani 0.17 1 d D U P A 1
F15A F 1.2581(12) 0.7086(7) 0.5019(9) 0.083(3) Uani 0.17 1 d D U P A 1
O2B O 0.9626(10) 0.6463(4) 0.5066(6) 0.021(2) Uani 0.13 1 d D U P A 2
F22A F 0.42557(19) 0.58329(10) 0.37971(13) 0.0658(6) Uani 0.75 1 d . U P A 1
C3 C 1.78669(18) 0.66132(7) 0.99943(10) 0.0314(4) Uani 1 1 d . . . . .
C20A C 1.0547(16) 0.6749(7) 0.4853(10) 0.036(2) Uani 0.17 1 d D U P A 1
C11 C 1.43275(19) 0.55351(8) 0.72758(11) 0.0373(4) Uani 1 1 d . . . . .
F18A F 0.9318(14) 0.6848(6) 0.3660(8) 0.113(4) Uani 0.17 1 d D U P A 1
F23A F 0.4636(2) 0.60120(12) 0.49724(13) 0.0697(8) Uani 0.75 1 d . U P A 1
C6 C 1.45448(17) 0.62280(7) 0.99072(11) 0.0328(4) Uani 1 1 d . . . . .
H6A H 1.446617 0.600580 0.947572 0.049 Uiso 1 1 calc GR . . . .
H6B H 1.403465 0.651646 0.977476 0.049 Uiso 1 1 calc GR . . . .
H6C H 1.426498 0.606503 1.033941 0.049 Uiso 1 1 calc GR . . . .
F17A F 0.9204(10) 0.7403(3) 0.4444(6) 0.050(2) Uani 0.17 1 d D U P A 1
C7 C 1.6441(2) 0.64058(7) 0.87426(10) 0.0353(4) Uani 1 1 d . . . . .
H7A H 1.718867 0.630331 0.853961 0.053 Uiso 1 1 calc GR . . . .
H7B H 1.616138 0.671930 0.852288 0.053 Uiso 1 1 calc GR . . . .
H7C H 1.578728 0.616344 0.861560 0.053 Uiso 1 1 calc GR . . . .
C10 C 1.5948(2) 0.64839(7) 1.15665(10) 0.0357(4) Uani 1 1 d . . . . .
H10A H 1.522368 0.626985 1.151437 0.054 Uiso 1 1 calc GR . . . .
H10B H 1.569707 0.681398 1.168038 0.054 Uiso 1 1 calc GR . . . .
H10C H 1.656777 0.636668 1.197746 0.054 Uiso 1 1 calc GR . . . .
C8 C 1.8999(2) 0.67639(9) 0.96610(14) 0.0478(5) Uani 1 1 d . . . . .
H8A H 1.974337 0.667975 1.001071 0.072 Uiso 1 1 calc GR . . . .
H8B H 1.897773 0.711503 0.957457 0.072 Uiso 1 1 calc GR . . . .
H8C H 1.901301 0.659511 0.918042 0.072 Uiso 1 1 calc GR . . . .
C31A C 0.6186(11) 0.7081(3) 0.6544(7) 0.0381(16) Uani 0.620(16) 1 d . U P A 1
C13 C 1.70433(19) 0.42284(7) 0.79840(10) 0.0314(4) Uani 1 1 d . . . . .
F24A F 0.5546(3) 0.54044(9) 0.45388(19) 0.0817(8) Uani 0.75 1 d . U P A 1
C30A C 0.8381(16) 0.7364(8) 0.7207(7) 0.0346(16) Uani 0.620(16) 1 d . U P A 1
C29A C 0.7563(11) 0.7623(4) 0.5844(6) 0.0328(14) Uani 0.620(16) 1 d . . P A 1
F11A F 1.0020(11) 0.5997(5) 0.4326(7) 0.071(3) Uani 0.17 1 d D U P A 1
C24 C 0.62652(17) 0.61886(7) 0.42583(10) 0.0321(4) Uani 1 1 d . U . . .
C9 C 1.8670(2) 0.68049(9) 1.14099(13) 0.0472(5) Uani 1 1 d . . . . .
H9A H 1.855897 0.663295 1.187469 0.071 Uiso 1 1 calc GR . . . .
H9B H 1.856735 0.715418 1.148180 0.071 Uiso 1 1 calc GR . . . .
H9C H 1.950343 0.674095 1.128756 0.071 Uiso 1 1 calc GR . . . .
F16A F 1.0830(11) 0.7272(5) 0.3780(6) 0.076(3) Uani 0.17 1 d D U P A 1
C25 C 0.5666(2) 0.66345(10) 0.38383(12) 0.0511(6) Uani 1 1 d D U . . .
C27A C 0.7047(3) 0.59185(13) 0.37307(18) 0.0418(7) Uani 0.858(7) 1 d . U P A 1
C14 C 1.7945(2) 0.39547(8) 0.76282(12) 0.0395(4) Uani 1 1 d . . . . .
H14A H 1.754610 0.382464 0.714455 0.059 Uiso 1 1 calc GR . . . .
H14B H 1.826735 0.368664 0.795867 0.059 Uiso 1 1 calc GR . . . .
H14C H 1.862893 0.416870 0.754200 0.059 Uiso 1 1 calc GR . . . .
C22A C 1.1665(17) 0.6994(6) 0.5401(9) 0.056(3) Uani 0.17 1 d D U P A 1
C23A C 1.0000(10) 0.7110(5) 0.4188(8) 0.048(2) Uani 0.17 1 d D U P A 1
C19A C 0.9929(5) 0.5199(2) 0.6352(3) 0.0413(13) Uani 0.45 1 d D U P A 1
C21A C 1.1022(12) 0.6220(7) 0.4658(8) 0.049(3) Uani 0.17 1 d D U P A 1
C12 C 1.3782(2) 0.57584(12) 0.65684(13) 0.0582(7) Uani 1 1 d . . . . .
H12A H 1.356683 0.550586 0.618693 0.087 Uiso 1 1 calc GR . . . .
H12B H 1.437955 0.598300 0.639591 0.087 Uiso 1 1 calc GR . . . .
H12C H 1.303287 0.593647 0.664658 0.087 Uiso 1 1 calc GR . . . .
F8A F 1.1037(4) 0.5384(2) 0.6636(4) 0.0666(15) Uani 0.45 1 d D U P A 1
C26A C 0.5158(4) 0.58512(15) 0.4391(2) 0.0500(8) Uani 0.75 1 d . U P A 1
C16 C 0.88680(18) 0.55639(7) 0.64694(11) 0.0359(4) Uani 1 1 d D . . . .
F3A F 0.6709(5) 0.5597(2) 0.6198(4) 0.078(2) Uani 0.45 1 d D U P A 1
F1A F 0.7479(4) 0.5023(2) 0.6937(4) 0.0825(17) Uani 0.45 1 d D U P A 1
F2A F 0.7538(5) 0.49690(17) 0.5726(3) 0.0818(16) Uani 0.45 1 d D U P A 1
C17A C 0.7618(5) 0.5269(2) 0.6302(3) 0.0559(15) Uani 0.45 1 d D U P A 1
F4A F 0.9506(6) 0.54523(16) 0.77488(18) 0.0702(12) Uani 0.45 1 d D U P A 1
F5A F 0.8015(6) 0.59719(17) 0.7367(2) 0.0872(16) Uani 0.45 1 d D U P A 1
F6A F 0.9913(6) 0.61224(17) 0.7242(2) 0.0800(14) Uani 0.45 1 d D U P A 1
C18A C 0.9081(6) 0.57858(19) 0.7241(3) 0.0611(15) Uani 0.45 1 d D U P A 1
O1B O 0.8547(9) 0.5958(5) 0.6114(11) 0.057(3) Uani 0.35(2) 1 d . . P A 2
F9A F 0.9986(5) 0.50565(14) 0.5659(2) 0.0567(10) Uani 0.45 1 d D U P A 1
F2B F 0.9144(9) 0.6175(2) 0.7538(4) 0.0604(17) Uani 0.3 1 d D U P A 2
F3B F 1.0561(5) 0.6158(2) 0.6926(4) 0.0689(16) Uani 0.3 1 d D U P A 2
F1B F 1.0434(8) 0.5597(2) 0.7675(4) 0.080(2) Uani 0.3 1 d D U P A 2
C17B C 0.9714(7) 0.5850(2) 0.7150(3) 0.0541(17) Uani 0.3 1 d D U P A 2
C19B C 0.7742(6) 0.5453(2) 0.6878(4) 0.0610(15) Uani 0.3 1 d D U P A 2
F8B F 0.7027(6) 0.5840(3) 0.6924(6) 0.0838(19) Uani 0.3 1 d D U P A 2
F9B F 0.7983(8) 0.5262(3) 0.7553(4) 0.0797(18) Uani 0.3 1 d D U P A 2
F5B F 0.9087(10) 0.5008(2) 0.5647(4) 0.083(2) Uani 0.3 1 d D U P A 2
F4B F 1.0795(9) 0.5267(3) 0.6221(6) 0.081(2) Uani 0.3 1 d D U P A 2
F6B F 0.9881(14) 0.4753(4) 0.6791(6) 0.0370(18) Uani 0.3 1 d D U P A 2
C18B C 0.9681(8) 0.5126(3) 0.6316(5) 0.0482(18) Uani 0.3 1 d D U P A 2
F7B F 0.7229(8) 0.5080(3) 0.6484(6) 0.087(2) Uani 0.3 1 d D U P A 2
F9C F 0.8935(10) 0.5180(3) 0.7717(4) 0.0655(18) Uani 0.25 1 d D U P A 3
F7C F 0.7399(7) 0.5644(4) 0.7409(5) 0.0751(19) Uani 0.25 1 d D U P A 3
F8C F 0.9156(8) 0.5963(3) 0.7691(3) 0.0571(17) Uani 0.25 1 d D U P A 3
C19C C 0.8586(7) 0.5583(3) 0.7322(4) 0.0593(16) Uani 0.25 1 d D U P A 3
F4C F 0.7733(8) 0.4787(3) 0.6469(6) 0.079(2) Uani 0.25 1 d D U P A 3
F5C F 0.8017(10) 0.5079(3) 0.5420(4) 0.074(2) Uani 0.25 1 d D U P A 3
F6C F 0.6669(8) 0.5395(3) 0.6017(6) 0.051(2) Uani 0.25 1 d D U P A 3
C18C C 0.7804(7) 0.5207(3) 0.6107(5) 0.054(2) Uani 0.25 1 d D U P A 3
F3C F 1.0428(9) 0.5431(4) 0.5795(5) 0.081(2) Uani 0.25 1 d D U P A 3
F2C F 1.0922(7) 0.5599(3) 0.6942(5) 0.061(2) Uani 0.25 1 d D U P A 3
F1C F 1.0189(11) 0.4861(4) 0.6631(7) 0.059(2) Uani 0.25 1 d D U P A 3
C17C C 1.0146(7) 0.5329(3) 0.6470(5) 0.050(2) Uani 0.25 1 d D U P A 3
O4B O 0.8136(8) 0.6934(4) 0.6032(7) 0.051(2) Uani 0.380(16) 1 d . . P A 2
O3B O 0.7228(10) 0.6395(5) 0.4761(6) 0.052(2) Uani 0.25 1 d . U P A 2
F31B F 0.6599(11) 0.8040(4) 0.6179(9) 0.066(3) Uani 0.380(16) 1 d . . P A 2
C30B C 0.7388(14) 0.7733(5) 0.5941(9) 0.032(3) Uani 0.380(16) 1 d . . P A 2
F33B F 0.8495(8) 0.7958(4) 0.6007(6) 0.059(2) Uani 0.380(16) 1 d . . P A 2
F32B F 0.6994(9) 0.7661(6) 0.5220(5) 0.066(2) Uani 0.380(16) 1 d . . P A 2
F34B F 0.8190(14) 0.6965(6) 0.7639(7) 0.067(3) Uani 0.380(16) 1 d . . P A 2
C31B C 0.827(3) 0.7355(13) 0.7130(14) 0.042(3) Uani 0.380(16) 1 d . U P A 2
F36B F 0.955(2) 0.7312(8) 0.7047(13) 0.060(3) Uani 0.380(16) 1 d . U P A 2
F35B F 0.8264(16) 0.7836(4) 0.7333(9) 0.057(3) Uani 0.380(16) 1 d . U P A 2
F30B F 0.5344(17) 0.7210(6) 0.6014(10) 0.061(3) Uani 0.380(16) 1 d . U P A 2
C29B C 0.623(2) 0.7176(7) 0.6630(11) 0.046(3) Uani 0.380(16) 1 d . U P A 2
F28B F 0.5744(15) 0.7324(5) 0.7039(10) 0.059(3) Uani 0.380(16) 1 d . U P A 2
F29B F 0.6227(9) 0.6611(3) 0.6695(8) 0.059(2) Uani 0.380(16) 1 d . U P A 2
F24B F 0.6004(9) 0.5492(3) 0.5021(6) 0.105(3) Uani 0.25 1 d . U P A 2
C26B C 0.5453(13) 0.5901(6) 0.4759(9) 0.067(2) Uani 0.25 1 d . U P A 2
F22B F 0.4438(9) 0.5766(4) 0.4292(7) 0.104(3) Uani 0.25 1 d . U P A 2
F23B F 0.5167(10) 0.6161(5) 0.5295(6) 0.112(3) Uani 0.25 1 d . U P A 2
F25B F 0.7396(17) 0.5961(8) 0.3268(9) 0.071(4) Uani 0.142(7) 1 d . U P A 2
C27B C 0.676(3) 0.5739(11) 0.3812(15) 0.061(4) Uani 0.142(7) 1 d . U P A 2
F26B F 0.5941(17) 0.5480(6) 0.3497(9) 0.073(5) Uani 0.142(7) 1 d . U P A 2
F27B F 0.7529(19) 0.5505(8) 0.4291(10) 0.053(4) Uani 0.142(7) 1 d . U P A 2
F19B F 0.6529(13) 0.6906(7) 0.3604(14) 0.101(4) Uani 0.33(2) 1 d D U P B 2
F20B F 0.4903(18) 0.6782(9) 0.4314(10) 0.082(4) Uani 0.33(2) 1 d D U P B 2
F21B F 0.4976(14) 0.6420(8) 0.3226(9) 0.089(4) Uani 0.33(2) 1 d D U P B 2
Cl1A Cl 1.16471(19) 0.61655(14) 0.88746(16) 0.1110(9) Uani 0.52 1 d D U P C 1
Cl2A Cl 1.3025(4) 0.67565(15) 0.79578(18) 0.1003(10) Uani 0.52 1 d D U P C 1
C15A C 1.1799(11) 0.6736(5) 0.8442(7) 0.110(3) Uani 0.52 1 d D U P C 1
H15A H 1.103207 0.680668 0.809254 0.132 Uiso 0.52 1 calc R . P C 1
H15B H 1.189703 0.699130 0.883553 0.132 Uiso 0.52 1 calc R . P C 1
Cl1B Cl 1.1633(4) 0.6715(3) 0.8664(2) 0.0981(15) Uani 0.28 1 d D U P D 2
Cl2B Cl 1.3504(3) 0.6834(2) 0.7694(3) 0.0724(11) Uani 0.28 1 d D U P D 2
C15B C 1.2175(11) 0.7055(6) 0.7978(7) 0.093(3) Uani 0.28 1 d D U P D 2
H15C H 1.152282 0.707296 0.753357 0.111 Uiso 0.28 1 calc R . P D 2
H15D H 1.233340 0.738948 0.816989 0.111 Uiso 0.28 1 calc R . P D 2
Cl1C Cl 1.3038(14) 0.6980(4) 0.7721(7) 0.119(3) Uani 0.2 1 d D U P E 3
Cl2C Cl 1.2068(7) 0.6129(4) 0.8481(4) 0.127(3) Uani 0.2 1 d D U P E 3
C15C C 1.180(2) 0.6695(7) 0.8071(13) 0.107(4) Uani 0.2 1 d D U P E 3
H15E H 1.151034 0.691322 0.845083 0.129 Uiso 0.2 1 calc R . P E 3
H15F H 1.110697 0.666349 0.765050 0.129 Uiso 0.2 1 calc R . P E 3
F13B F 1.2333(13) 0.7278(5) 0.5230(10) 0.059(3) Uani 0.13 1 d D U P A 2
C22B C 1.1546(16) 0.6963(6) 0.5449(12) 0.051(2) Uani 0.13 1 d D U P A 2
F15B F 1.0977(18) 0.7188(7) 0.5954(9) 0.067(3) Uani 0.13 1 d D U P A 2
F14B F 1.2297(11) 0.6613(5) 0.5737(7) 0.053(2) Uani 0.13 1 d D U P A 2
O2A O 0.9637(8) 0.6719(3) 0.5294(5) 0.0291(15) Uani 0.17 1 d D U P A 1
C20B C 1.0487(19) 0.6755(7) 0.4817(12) 0.036(2) Uani 0.13 1 d D U P A 2
C23B C 0.9929(12) 0.7254(7) 0.4456(8) 0.060(3) Uani 0.13 1 d D U P A 2
F17B F 0.9565(15) 0.7543(6) 0.4976(10) 0.112(5) Uani 0.13 1 d D U P A 2
F18B F 0.8988(10) 0.7121(4) 0.3957(7) 0.055(3) Uani 0.13 1 d D U P A 2
F16B F 1.0850(11) 0.7463(4) 0.4178(7) 0.048(2) Uani 0.13 1 d D U P A 2
F10B F 1.0280(14) 0.6332(7) 0.3670(9) 0.078(4) Uani 0.13 1 d D U P A 2
C21B C 1.1149(12) 0.6434(6) 0.4245(9) 0.050(3) Uani 0.13 1 d D U P A 2
F12B F 1.2160(12) 0.6657(4) 0.4092(8) 0.039(3) Uani 0.13 1 d D U P A 2
F11B F 1.1542(17) 0.6047(6) 0.4643(10) 0.074(3) Uani 0.13 1 d D U P A 2
O2C O 0.9331(2) 0.66433(11) 0.49219(13) 0.0350(5) Uani 0.7 1 d D U P A 3
C20C C 1.0503(5) 0.67503(18) 0.4819(3) 0.0262(7) Uani 0.7 1 d D U P A 3
C23C C 1.1128(4) 0.63010(19) 0.4536(3) 0.0442(9) Uani 0.7 1 d D U P A 3
F18C F 1.1501(5) 0.60061(18) 0.5102(3) 0.0883(16) Uani 0.7 1 d D U P A 3
F16C F 1.2140(3) 0.64000(19) 0.4229(3) 0.0701(15) Uani 0.7 1 d D U P A 3
F17C F 1.0407(3) 0.60565(13) 0.40225(19) 0.0709(9) Uani 0.7 1 d D U P A 3
C22C C 1.0418(4) 0.71370(15) 0.4196(2) 0.0498(9) Uani 0.7 1 d D U P A 3
F14C F 0.9761(3) 0.75113(11) 0.4326(2) 0.0784(10) Uani 0.7 1 d D U P A 3
F15C F 1.0005(3) 0.69544(10) 0.35265(13) 0.0686(7) Uani 0.7 1 d D U P A 3
F13C F 1.1559(3) 0.73254(12) 0.4137(2) 0.0885(9) Uani 0.7 1 d D U P A 3
C21C C 1.1270(4) 0.69380(16) 0.5548(3) 0.0428(8) Uani 0.7 1 d D U P A 3
F11C F 1.0974(4) 0.73847(13) 0.5725(2) 0.0709(11) Uani 0.7 1 d D U P A 3
F12C F 1.2494(2) 0.69312(12) 0.55119(17) 0.0633(7) Uani 0.7 1 d D U P A 3
F10C F 1.1086(2) 0.66669(9) 0.61355(11) 0.0532(5) Uani 0.7 1 d D U P A 3


_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
Cu1 P1 2.2778(5) . ?
Cu1 P2 2.2803(5) . ?
Cu1 N2 2.0264(17) . ?
Cu1 N1 2.0075(16) . ?
Fe1 P1 2.3426(5) . ?
Fe1 P2 2.3419(5) 3_867 ?
Fe1 P3 2.3799(5) . ?
Fe1 P5 2.3802(6) . ?
Fe1 P4 2.3724(6) . ?
Fe1 C5 2.0966(17) . ?
Fe1 C1 2.0952(17) . ?
Fe1 C2 2.0971(17) . ?
Fe1 C4 2.0992(19) . ?
Fe1 C3 2.1043(19) . ?
P1 P2 2.1072(6) 3_867 ?
P1 P5 2.1101(7) . ?
P2 P3 2.1092(7) 3_867 ?
P3 P4 2.1194(8) . ?
Al1 O3A 1.743(3) . ?
Al1 O4A 1.709(4) . ?
Al1 O1A 1.723(3) . ?
Al1 O2B 1.725(10) . ?
Al1 O1B 1.700(6) . ?
Al1 O4B 1.731(8) . ?
Al1 O3B 1.629(10) . ?
Al1 O2A 1.742(8) . ?
Al1 O2C 1.724(2) . ?
P5 P4 2.1195(8) . ?
F32A C30A 1.28(2) . ?
F31A C30A 1.26(2) . ?
F28A C29A 1.362(8) . ?
F36A C31A 1.312(15) . ?
F29A C29A 1.315(11) . ?
F34A C31A 1.532(16) . ?
F27A C27A 1.336(4) . ?
F21A C25 1.336(4) . ?
F35A C31A 1.261(13) . ?
N2 C13 1.137(3) . ?
F25A C27A 1.319(5) . ?
F19A C25 1.321(4) . ?
N1 C11 1.130(2) . ?
F30A C29A 1.311(13) . ?
F7A C19A 1.341(6) . ?
F26A C27A 1.336(4) . ?
O3A C24 1.329(4) . ?
F13A C22A 1.320(8) . ?
C5 C1 1.427(2) . ?
C5 C4 1.423(3) . ?
C5 C10 1.496(2) . ?
F33A C30A 1.33(2) . ?
O4A C28 1.372(5) . ?
C28 C31A 1.566(12) . ?
C28 C30A 1.611(11) . ?
C28 C29A 1.504(12) . ?
C28 O4B 1.312(8) . ?
C28 C30B 1.629(15) . ?
C28 C31B 1.44(2) . ?
C28 C29B 1.52(2) . ?
C1 C2 1.433(2) . ?
C1 C6 1.495(3) . ?
F12A C21A 1.322(8) . ?
O1A C16 1.376(4) . ?
F14A C22A 1.319(8) . ?
C2 C3 1.423(3) . ?
C2 C7 1.497(2) . ?
F20A C25 1.346(5) . ?
C4 C3 1.429(3) . ?
C4 C9 1.500(3) . ?
F10A C21A 1.318(8) . ?
F15A C22A 1.313(8) . ?
O2B C20B 1.359(17) . ?
F22A C26A 1.343(4) . ?
C3 C8 1.504(3) . ?
C20A C22A 1.603(13) . ?
C20A C23A 1.600(13) . ?
C20A C21A 1.601(13) . ?
C20A O2A 1.356(17) . ?
C11 C12 1.457(3) . ?
F18A C23A 1.329(8) . ?
F23A C26A 1.330(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
F17A C23A 1.316(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 C14 1.456(3) . ?
F24A C26A 1.317(5) . ?
F11A C21A 1.319(8) . ?
C24 C25 1.537(3) . ?
C24 C27A 1.550(4) . ?
C24 C26A 1.569(4) . ?
C24 O3B 1.403(11) . ?
C24 C26B 1.562(14) . ?
C24 C27B 1.61(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
F16A C23A 1.318(8) . ?
C25 F19B 1.317(7) . ?
C25 F20B 1.335(7) . ?
C25 F21B 1.373(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19A F8A 1.343(5) . ?
C19A C16 1.570(5) . ?
C19A F9A 1.309(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 C17A 1.578(5) . ?
C16 C18A 1.499(5) . ?
C16 O1B 1.283(6) . ?
C16 C17B 1.624(6) . ?
C16 C19B 1.546(6) . ?
C16 C18B 1.544(7) . ?
C16 C19C 1.600(6) . ?
C16 C18C 1.587(7) . ?
C16 C17C 1.536(7) . ?
F3A C17A 1.335(6) . ?
F1A C17A 1.351(5) . ?
F2A C17A 1.316(6) . ?
F4A C18A 1.329(5) . ?
F5A C18A 1.319(6) . ?
F6A C18A 1.298(6) . ?
F2B C17B 1.340(6) . ?
F3B C17B 1.356(6) . ?
F1B C17B 1.334(6) . ?
C19B F8B 1.330(6) . ?
C19B F9B 1.310(6) . ?
C19B F7B 1.324(6) . ?
F5B C18B 1.319(7) . ?
F4B C18B 1.310(7) . ?
F6B C18B 1.333(7) . ?
F9C C19C 1.343(6) . ?
F7C C19C 1.336(7) . ?
F8C C19C 1.342(7) . ?
F4C C18C 1.336(7) . ?
F5C C18C 1.332(7) . ?
F6C C18C 1.330(7) . ?
F3C C17C 1.317(7) . ?
F2C C17C 1.335(7) . ?
F1C C17C 1.321(7) . ?
F31B C30B 1.321(11) . ?
C30B F33B 1.348(17) . ?
C30B F32B 1.314(18) . ?
F34B C31B 1.42(4) . ?
C31B F36B 1.42(4) . ?
C31B F35B 1.38(4) . ?
F30B C29B 1.36(3) . ?
C29B F28B 1.05(3) . ?
C29B F29B 1.56(2) . ?
F24B C26B 1.331(18) . ?
C26B F22B 1.342(15) . ?
C26B F23B 1.271(19) . ?
F25B C27B 1.41(3) . ?
C27B F26B 1.22(3) . ?
C27B F27B 1.29(3) . ?
Cl1A C15A 1.772(12) . ?
Cl2A C15A 1.695(10) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
Cl1B C15B 1.715(13) . ?
Cl2B C15B 1.714(10) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
Cl1C C15C 1.756(14) . ?
Cl2C C15C 1.733(14) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
F13B C22B 1.318(9) . ?
C22B F15B 1.322(9) . ?
C22B F14B 1.321(8) . ?
C22B C20B 1.603(13) . ?
C20B C23B 1.603(13) . ?
C20B C21B 1.601(13) . ?
C23B F17B 1.328(8) . ?
C23B F18B 1.313(8) . ?
C23B F16B 1.316(8) . ?
F10B C21B 1.326(8) . ?
C21B F12B 1.325(8) . ?
C21B F11B 1.321(8) . ?
O2C C20C 1.349(5) . ?
C20C C23C 1.534(6) . ?
C20C C22C 1.536(6) . ?
C20C C21C 1.536(5) . ?
C23C F18C 1.317(5) . ?
C23C F16C 1.330(5) . ?
C23C F17C 1.309(5) . ?
C22C F14C 1.295(5) . ?
C22C F15C 1.319(5) . ?
C22C F13C 1.366(5) . ?
C21C F11C 1.323(5) . ?
C21C F12C 1.346(4) . ?
C21C F10C 1.328(5) . ?

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
P1 Cu1 P2 110.112(18) . . ?
N2 Cu1 P1 100.73(5) . . ?
N2 Cu1 P2 122.10(5) . . ?
N1 Cu1 P1 122.00(5) . . ?
N1 Cu1 P2 102.72(5) . . ?
N1 Cu1 N2 100.32(7) . . ?
P1 Fe1 P3 92.89(2) . . ?
P1 Fe1 P5 53.070(19) . . ?
P1 Fe1 P4 91.74(2) . . ?
P2 Fe1 P1 53.464(16) 3_867 . ?
P2 Fe1 P3 53.056(19) 3_867 . ?
P2 Fe1 P5 93.27(2) 3_867 . ?
P2 Fe1 P4 91.96(2) 3_867 . ?
P3 Fe1 P5 93.38(2) . . ?
P4 Fe1 P3 52.97(2) . . ?
P4 Fe1 P5 52.97(2) . . ?
C5 Fe1 P1 134.00(5) . . ?
C5 Fe1 P2 100.97(5) . 3_867 ?
C5 Fe1 P3 98.99(5) . . ?
C5 Fe1 P5 164.97(5) . . ?
C5 Fe1 P4 130.37(5) . . ?
C5 Fe1 C2 66.90(7) . . ?
C5 Fe1 C4 39.65(7) . . ?
C5 Fe1 C3 66.71(7) . . ?
C1 Fe1 P1 101.71(5) . . ?
C1 Fe1 P2 100.43(5) . 3_867 ?
C1 Fe1 P3 130.61(5) . . ?
C1 Fe1 P5 132.79(5) . . ?
C1 Fe1 P4 165.47(5) . . ?
C1 Fe1 C5 39.82(6) . . ?
C1 Fe1 C2 39.96(7) . . ?
C1 Fe1 C4 66.73(7) . . ?
C1 Fe1 C3 66.75(7) . . ?
C2 Fe1 P1 100.38(5) . . ?
C2 Fe1 P2 131.86(5) . 3_867 ?
C2 Fe1 P3 165.13(5) . . ?
C2 Fe1 P5 99.93(5) . . ?
C2 Fe1 P4 132.39(5) . . ?
C2 Fe1 C4 66.72(7) . . ?
C2 Fe1 C3 39.60(7) . . ?
C4 Fe1 P1 166.77(5) . . ?
C4 Fe1 P2 132.73(5) . 3_867 ?
C4 Fe1 P3 99.60(5) . . ?
C4 Fe1 P5 129.72(6) . . ?
C4 Fe1 P4 99.25(6) . . ?
C4 Fe1 C3 39.76(7) . . ?
C3 Fe1 P1 130.98(5) . . ?
C3 Fe1 P2 166.52(6) . 3_867 ?
C3 Fe1 P3 131.83(5) . . ?
C3 Fe1 P5 98.62(5) . . ?
C3 Fe1 P4 100.24(6) . . ?
Cu1 P1 Fe1 141.93(2) . . ?
P2 P1 Cu1 124.82(3) 3_867 . ?
P2 P1 Fe1 63.252(19) 3_867 . ?
P2 P1 P5 108.98(3) 3_867 . ?
P5 P1 Cu1 126.13(3) . . ?
P5 P1 Fe1 64.38(2) . . ?
Cu1 P2 Fe1 138.30(2) . 3_867 ?
P1 P2 Cu1 124.95(3) 3_867 . ?
P1 P2 Fe1 63.282(19) 3_867 3_867 ?
P1 P2 P3 108.53(3) 3_867 3_867 ?
P3 P2 Cu1 126.52(3) 3_867 . ?
P3 P2 Fe1 64.40(2) 3_867 3_867 ?
P2 P3 Fe1 62.548(18) 3_867 . ?
P2 P3 P4 106.59(3) 3_867 . ?
P4 P3 Fe1 63.33(2) . . ?
O4A Al1 O3A 107.3(2) . . ?
O4A Al1 O1A 108.1(2) . . ?
O4A Al1 O2A 97.2(4) . . ?
O1A Al1 O3A 109.08(19) . . ?
O1A Al1 O2A 102.4(4) . . ?
O2B Al1 O4B 111.0(5) . . ?
O1B Al1 O2B 105.8(7) . . ?
O1B Al1 O4B 105.3(9) . . ?
O3B Al1 O2B 101.7(5) . . ?
O3B Al1 O1B 121.1(6) . . ?
O3B Al1 O4B 111.6(6) . . ?
O2A Al1 O3A 130.9(3) . . ?
P1 P5 Fe1 62.552(19) . . ?
P1 P5 P4 106.28(3) . . ?
P4 P5 Fe1 63.33(2) . . ?
P3 P4 Fe1 63.70(2) . . ?
P3 P4 P5 109.60(3) . . ?
P5 P4 Fe1 63.70(2) . . ?
C13 N2 Cu1 167.95(16) . . ?
C11 N1 Cu1 169.92(18) . . ?
C24 O3A Al1 150.5(2) . . ?
C1 C5 Fe1 70.04(9) . . ?
C1 C5 C10 126.99(17) . . ?
C4 C5 Fe1 70.27(10) . . ?
C4 C5 C1 108.04(15) . . ?
C4 C5 C10 124.86(16) . . ?
C10 C5 Fe1 128.30(13) . . ?
C28 O4A Al1 149.0(3) . . ?
O4A C28 C31A 102.0(5) . . ?
O4A C28 C30A 104.9(8) . . ?
O4A C28 C29A 112.2(3) . . ?
C31A C28 C30A 112.0(8) . . ?
C29A C28 C31A 113.5(6) . . ?
C29A C28 C30A 111.6(9) . . ?
O4B C28 C30B 105.2(6) . . ?
O4B C28 C31B 110.7(15) . . ?
O4B C28 C29B 128.7(9) . . ?
C31B C28 C30B 105.1(15) . . ?
C31B C28 C29B 103.6(15) . . ?
C29B C28 C30B 101.0(9) . . ?
C5 C1 Fe1 70.14(10) . . ?
C5 C1 C2 107.86(15) . . ?
C5 C1 C6 126.65(16) . . ?
C2 C1 Fe1 70.09(10) . . ?
C2 C1 C6 125.43(16) . . ?
C6 C1 Fe1 127.46(12) . . ?
C16 O1A Al1 145.8(6) . . ?
C1 C2 Fe1 69.95(9) . . ?
C1 C2 C7 125.84(17) . . ?
C3 C2 Fe1 70.47(10) . . ?
C3 C2 C1 107.99(15) . . ?
C3 C2 C7 126.07(17) . . ?
C7 C2 Fe1 127.98(13) . . ?
C5 C4 Fe1 70.08(10) . . ?
C5 C4 C3 108.14(15) . . ?
C5 C4 C9 125.42(18) . . ?
C3 C4 Fe1 70.31(11) . . ?
C3 C4 C9 126.33(19) . . ?
C9 C4 Fe1 128.32(15) . . ?
C20B O2B Al1 147.1(11) . . ?
C2 C3 Fe1 69.93(10) . . ?
C2 C3 C4 107.98(16) . . ?
C2 C3 C8 125.90(17) . . ?
C4 C3 Fe1 69.93(11) . . ?
C4 C3 C8 126.03(18) . . ?
C8 C3 Fe1 128.37(16) . . ?
C23A C20A C22A 111.3(13) . . ?
C23A C20A C21A 120.1(13) . . ?
C21A C20A C22A 106.1(12) . . ?
O2A C20A C22A 103.0(13) . . ?
O2A C20A C23A 104.2(11) . . ?
O2A C20A C21A 111.0(14) . . ?
N1 C11 C12 179.5(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
F36A C31A F34A 110.3(8) . . ?
F36A C31A C28 110.8(9) . . ?
F34A C31A C28 101.5(8) . . ?
F35A C31A F36A 116.2(10) . . ?
F35A C31A F34A 100.0(10) . . ?
F35A C31A C28 116.3(9) . . ?
N2 C13 C14 179.7(2) . . ?
F32A C30A F33A 96.8(12) . . ?
F32A C30A C28 112.9(13) . . ?
F31A C30A F32A 110.9(14) . . ?
F31A C30A F33A 112.4(15) . . ?
F31A C30A C28 113.1(12) . . ?
F33A C30A C28 109.6(12) . . ?
F28A C29A C28 111.3(7) . . ?
F29A C29A F28A 107.5(8) . . ?
F29A C29A C28 111.4(7) . . ?
F30A C29A F28A 107.1(8) . . ?
F30A C29A F29A 106.7(7) . . ?
F30A C29A C28 112.7(8) . . ?
O3A C24 C25 111.3(2) . . ?
O3A C24 C27A 113.8(2) . . ?
O3A C24 C26A 109.3(2) . . ?
C25 C24 C27A 108.58(19) . . ?
C25 C24 C26A 105.4(2) . . ?
C25 C24 C26B 116.7(6) . . ?
C25 C24 C27B 121.5(10) . . ?
C27A C24 C26A 108.0(2) . . ?
O3B C24 C25 102.5(5) . . ?
O3B C24 C26B 105.8(6) . . ?
O3B C24 C27B 111.0(12) . . ?
C26B C24 C27B 98.7(13) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F21A C25 F20A 100.7(6) . . ?
F21A C25 C24 115.2(4) . . ?
F19A C25 F21A 105.8(4) . . ?
F19A C25 F20A 105.3(4) . . ?
F19A C25 C24 118.3(3) . . ?
F20A C25 C24 109.6(4) . . ?
F19B C25 C24 109.7(8) . . ?
F19B C25 F20B 124.7(18) . . ?
F19B C25 F21B 109.0(8) . . ?
F20B C25 C24 101.0(10) . . ?
F20B C25 F21B 108.7(12) . . ?
F21B C25 C24 101.1(9) . . ?
F27A C27A F26A 106.2(3) . . ?
F27A C27A C24 110.9(2) . . ?
F25A C27A F27A 107.0(3) . . ?
F25A C27A F26A 108.9(3) . . ?
F25A C27A C24 110.8(3) . . ?
F26A C27A C24 112.7(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F13A C22A C20A 107.4(14) . . ?
F14A C22A F13A 112.5(15) . . ?
F14A C22A C20A 100.8(15) . . ?
F15A C22A F13A 124.3(19) . . ?
F15A C22A F14A 99.9(14) . . ?
F15A C22A C20A 109.3(13) . . ?
F18A C23A C20A 107.6(14) . . ?
F17A C23A C20A 108.5(11) . . ?
F17A C23A F18A 104.5(11) . . ?
F17A C23A F16A 121.6(13) . . ?
F16A C23A C20A 114.2(11) . . ?
F16A C23A F18A 98.6(10) . . ?
F7A C19A F8A 108.0(8) . . ?
F7A C19A C16 103.7(6) . . ?
F8A C19A C16 110.3(4) . . ?
F9A C19A F7A 109.4(7) . . ?
F9A C19A F8A 108.2(5) . . ?
F9A C19A C16 117.0(4) . . ?
F12A C21A C20A 115.9(15) . . ?
F10A C21A F12A 110.7(13) . . ?
F10A C21A C20A 110.3(14) . . ?
F10A C21A F11A 108.7(13) . . ?
F11A C21A F12A 106.3(12) . . ?
F11A C21A C20A 104.5(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F22A C26A C24 113.3(3) . . ?
F23A C26A F22A 106.6(3) . . ?
F23A C26A C24 110.2(3) . . ?
F24A C26A F22A 107.6(4) . . ?
F24A C26A F23A 108.4(3) . . ?
F24A C26A C24 110.6(3) . . ?
O1A C16 C19A 103.0(4) . . ?
O1A C16 C17A 107.1(3) . . ?
O1A C16 C18A 114.6(3) . . ?
C19A C16 C17A 106.2(3) . . ?
C18A C16 C19A 111.4(3) . . ?
C18A C16 C17A 113.7(4) . . ?
O1B C16 C17B 92.6(8) . . ?
O1B C16 C19B 102.9(8) . . ?
O1B C16 C18B 134.2(11) . . ?
C19B C16 C17B 98.4(4) . . ?
C18B C16 C17B 103.5(4) . . ?
C18B C16 C19B 116.4(5) . . ?
C18C C16 C19C 100.5(4) . . ?
C17C C16 C19C 108.1(4) . . ?
C17C C16 C18C 110.5(5) . . ?
F3A C17A C16 106.4(5) . . ?
F3A C17A F1A 106.8(5) . . ?
F1A C17A C16 107.3(4) . . ?
F2A C17A C16 115.6(4) . . ?
F2A C17A F3A 110.6(6) . . ?
F2A C17A F1A 109.9(6) . . ?
F4A C18A C16 109.9(4) . . ?
F5A C18A C16 107.0(4) . . ?
F5A C18A F4A 112.5(5) . . ?
F6A C18A C16 108.0(4) . . ?
F6A C18A F4A 108.6(5) . . ?
F6A C18A F5A 110.8(6) . . ?
C16 O1B Al1 166.7(18) . . ?
F2B C17B C16 117.2(6) . . ?
F2B C17B F3B 96.9(7) . . ?
F3B C17B C16 114.9(5) . . ?
F1B C17B C16 119.2(5) . . ?
F1B C17B F2B 104.8(6) . . ?
F1B C17B F3B 100.3(7) . . ?
F8B C19B C16 112.5(5) . . ?
F9B C19B C16 116.5(5) . . ?
F9B C19B F8B 108.0(7) . . ?
F9B C19B F7B 101.1(7) . . ?
F7B C19B C16 101.8(6) . . ?
F7B C19B F8B 116.6(8) . . ?
F5B C18B C16 97.7(5) . . ?
F5B C18B F6B 113.7(9) . . ?
F4B C18B C16 111.0(6) . . ?
F4B C18B F5B 107.5(10) . . ?
F4B C18B F6B 104.0(9) . . ?
F6B C18B C16 122.4(9) . . ?
F9C C19C C16 113.3(5) . . ?
F7C C19C C16 115.9(6) . . ?
F7C C19C F9C 104.3(8) . . ?
F7C C19C F8C 103.5(7) . . ?
F8C C19C C16 111.0(5) . . ?
F8C C19C F9C 108.1(8) . . ?
F4C C18C C16 115.4(6) . . ?
F5C C18C C16 109.2(6) . . ?
F5C C18C F4C 104.2(9) . . ?
F6C C18C C16 114.9(6) . . ?
F6C C18C F4C 106.3(8) . . ?
F6C C18C F5C 105.9(9) . . ?
F3C C17C C16 103.9(6) . . ?
F3C C17C F2C 104.7(9) . . ?
F3C C17C F1C 113.7(9) . . ?
F2C C17C C16 105.0(6) . . ?
F1C C17C C16 114.5(8) . . ?
F1C C17C F2C 113.9(9) . . ?
C28 O4B Al1 154.7(7) . . ?
C24 O3B Al1 157.3(9) . . ?
F31B C30B C28 113.0(12) . . ?
F31B C30B F33B 107.0(10) . . ?
F33B C30B C28 109.2(10) . . ?
F32B C30B C28 112.7(9) . . ?
F32B C30B F31B 106.0(11) . . ?
F32B C30B F33B 108.7(12) . . ?
F34B C31B C28 108(2) . . ?
F34B C31B F36B 99(2) . . ?
F36B C31B C28 109(2) . . ?
F35B C31B C28 116(2) . . ?
F35B C31B F34B 124(2) . . ?
F35B C31B F36B 99(2) . . ?
C28 C29B F29B 97.4(13) . . ?
F30B C29B C28 112.0(15) . . ?
F30B C29B F29B 96.9(13) . . ?
F28B C29B C28 136(2) . . ?
F28B C29B F30B 100(2) . . ?
F28B C29B F29B 109.3(19) . . ?
F24B C26B C24 111.5(11) . . ?
F24B C26B F22B 105.9(12) . . ?
F22B C26B C24 105.6(11) . . ?
F23B C26B C24 111.5(11) . . ?
F23B C26B F24B 111.0(14) . . ?
F23B C26B F22B 111.0(14) . . ?
F25B C27B C24 104.0(19) . . ?
F26B C27B C24 114(2) . . ?
F26B C27B F25B 109(2) . . ?
F26B C27B F27B 112(2) . . ?
F27B C27B C24 106.9(19) . . ?
F27B C27B F25B 110(2) . . ?
Cl1A C15A H15A 109.1 . . ?
Cl1A C15A H15B 109.1 . . ?
Cl2A C15A Cl1A 112.5(7) . . ?
Cl2A C15A H15A 109.1 . . ?
Cl2A C15A H15B 109.1 . . ?
H15A C15A H15B 107.8 . . ?
Cl1B C15B H15C 108.7 . . ?
Cl1B C15B H15D 108.7 . . ?
Cl2B C15B Cl1B 114.2(9) . . ?
Cl2B C15B H15C 108.7 . . ?
Cl2B C15B H15D 108.7 . . ?
H15C C15B H15D 107.6 . . ?
Cl1C C15C H15E 108.0 . . ?
Cl1C C15C H15F 108.0 . . ?
Cl2C C15C Cl1C 117.4(13) . . ?
Cl2C C15C H15E 108.0 . . ?
Cl2C C15C H15F 108.0 . . ?
H15E C15C H15F 107.2 . . ?
F13B C22B F15B 106.4(17) . . ?
F13B C22B F14B 101.7(16) . . ?
F13B C22B C20B 117.4(15) . . ?
F15B C22B C20B 106.8(15) . . ?
F14B C22B F15B 113.6(18) . . ?
F14B C22B C20B 111.0(16) . . ?
C20A O2A Al1 147.8(11) . . ?
O2B C20B C22B 116.3(16) . . ?
O2B C20B C23B 113.6(14) . . ?
O2B C20B C21B 106.1(13) . . ?
C22B C20B C23B 99.9(12) . . ?
C21B C20B C22B 107.7(14) . . ?
C21B C20B C23B 113.3(15) . . ?
F17B C23B C20B 111.5(15) . . ?
F18B C23B C20B 104.5(15) . . ?
F18B C23B F17B 111.2(11) . . ?
F18B C23B F16B 115.4(11) . . ?
F16B C23B C20B 105.2(13) . . ?
F16B C23B F17B 108.8(11) . . ?
F10B C21B C20B 106.1(15) . . ?
F12B C21B C20B 109.9(13) . . ?
F12B C21B F10B 117.5(16) . . ?
F11B C21B C20B 104.0(14) . . ?
F11B C21B F10B 112.8(17) . . ?
F11B C21B F12B 105.7(13) . . ?
C20C O2C Al1 149.7(3) . . ?
O2C C20C C23C 110.0(4) . . ?
O2C C20C C22C 106.9(4) . . ?
O2C C20C C21C 111.7(4) . . ?
C23C C20C C22C 107.7(4) . . ?
C23C C20C C21C 109.8(4) . . ?
C22C C20C C21C 110.6(4) . . ?
F18C C23C C20C 110.4(4) . . ?
F18C C23C F16C 105.1(4) . . ?
F16C C23C C20C 113.9(4) . . ?
F17C C23C C20C 113.4(4) . . ?
F17C C23C F18C 108.2(5) . . ?
F17C C23C F16C 105.4(4) . . ?
F14C C22C C20C 113.6(4) . . ?
F14C C22C F15C 109.9(4) . . ?
F14C C22C F13C 104.1(3) . . ?
F15C C22C C20C 111.9(3) . . ?
F15C C22C F13C 105.8(4) . . ?
F13C C22C C20C 111.0(3) . . ?
F11C C21C C20C 113.2(4) . . ?
F11C C21C F12C 107.6(4) . . ?
F11C C21C F10C 105.4(4) . . ?
F12C C21C C20C 112.2(4) . . ?
F10C C21C C20C 111.0(4) . . ?
F10C C21C F12C 107.0(4) . . ?

_olex2_diffrn_ambient_temperature_device 123(1)
_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 1.049
_oxdiff_exptl_absorpt_empirical_full_min 0.936
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mf450_mp_abs
_database_code_depnum_ccdc_archive 'CCDC 1866460'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-10-10 downloaded from the CCDC.
;
_audit_creation_date             2018-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H21 Cu Fe N2 P5, Al C36 F46 O3, 1[CH2Cl2]'
_chemical_formula_sum            'C51 H23 Al Cl2 Cu F46 Fe N2 O3 P5'
_chemical_formula_weight         1957.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         C50H21AlCuF46FeN2O3P5
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.46563(4)
_cell_length_b                   19.19874(6)
_cell_length_c                   30.69781(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.1269(3)
_cell_angle_gamma                90
_cell_volume                     6752.72(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    69187
_cell_measurement_temperature    123.1(2)
_cell_measurement_theta_max      65.7050
_cell_measurement_theta_min      4.0540
_shelx_estimated_absorpt_T_max   0.573
_shelx_estimated_absorpt_T_min   0.252
_exptl_absorpt_coefficient_mu    5.706
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.37b (Rigaku Oxford Diffraction, 2017)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3832
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -12 -6 0.1482
6 0 10 0.0305
-6 2 -9 0.0748
0 12 7 0.1224
1 1 -20 0.1389
0 -12 7 0.0797
-1 -1 20 0.1221
0 10 -11 0.1511
-1 10 12 0.0861
-7 1 -8 0.0627
0 -10 -13 0.1535

_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.11
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.6994 -11.7440 -6.4719 -0.7352 -0.3981 0.5486
6.4006 -0.3012 9.5063 0.5241 0.2876 0.8016
-6.4873 1.8251 -8.6604 -0.4283 -0.2358 -0.8723
-0.1484 11.6158 7.2246 0.7734 0.4191 -0.4756
1.3912 0.8337 -19.6558 0.0790 -0.9895 -0.1210
0.0032 -12.0036 6.9963 -0.7489 0.2747 0.6441
-0.9962 -1.0073 19.9952 -0.0578 0.9944 0.1749
-0.0036 10.0049 -10.9960 0.6020 -0.4802 -0.5971
-0.9995 9.9966 11.9989 0.6220 0.6656 -0.4341
-7.0032 1.0046 -8.0041 -0.5193 -0.1944 -0.8808
-0.0012 -9.9966 -12.9985 -0.7049 -0.6871 0.3166

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            109308
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.092
_diffrn_reflns_theta_max         66.092
_diffrn_reflns_theta_min         3.688
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.1(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00 106.00   0.50    7.50    --   40.03  57.00-150.00  170
  2  ω     21.00 116.00   0.50    7.50    --   40.03  57.00 -60.00  190
  3  ω      6.00  94.00   0.50    7.50    --   40.03-125.00-180.00  176
  4  ω     -1.00  68.00   0.50    7.50    --   40.03-125.00  90.00  138
  5  ω     78.00 104.00   0.50   23.50    --   93.50  -9.00   9.60   52
  6  ω    138.00 171.00   0.50   23.50    --   93.50  -9.00   9.60   66
  7  ω     24.00  50.00   0.50   23.50    --   93.50 -71.00 -30.85   52
  8  ω     42.00  68.00   0.50   23.50    --   93.50-111.00  60.00   52
  9  ω      7.00  69.00   0.50   23.50    --   93.50  -9.00   9.60  124
 10  ω     60.00 106.00   0.50   23.50    --   93.50  30.00-180.00   92
 11  ω    140.00 168.00   0.50   23.50    --   93.50  30.00-180.00   56
 12  ω     98.00 134.00   0.50   23.50    --   93.50 178.00 -90.00   72
 13  ω     34.00  78.00   0.50   23.50    --   93.50-111.00 -60.00   88
 14  ω     14.00  39.00   0.50   23.50    --   93.50 -30.00 -60.00   50
 15  ω    113.00 151.00   0.50   23.50    --   93.50  30.00  30.00   76
 16  ω     92.00 126.00   0.50   23.50    --   93.50 -65.00 107.36   68
 17  ω    135.00 161.00   0.50   23.50    --   93.50  77.00 -30.00   52
 18  ω     60.00 104.00   0.50   23.50    --   93.50  30.00 -90.00   88
 19  ω     27.00  53.00   0.50   23.50    --   93.50 -45.00 120.00   52
 20  ω     36.00 103.00   0.50   23.50    --   93.50 178.00-180.00  134
 21  ω     75.00 101.00   0.50   23.50    --   93.50  61.00 150.00   52
 22  ω    117.00 170.00   0.50   23.50    --   93.50  61.00 150.00  106
 23  ω     29.00  58.00   0.50   23.50    --   93.50 -95.00  90.00   58
 24  ω     36.00  87.00   0.50   23.50    --   93.50 178.00 -90.00  102
 25  ω     23.00 116.00   0.50   23.50    --   93.50 -61.00-120.00  186
 26  ω     35.00  63.00   0.50   23.50    --   93.50 -95.00  60.00   56
 27  ω    133.00 159.00   0.50   23.50    --   93.50  15.00 150.00   52
 28  ω     81.00 125.00   0.50   23.50    --   93.50  45.00 120.00   88
 29  ω    128.00 153.00   0.50   23.50    --   93.50  45.00 120.00   50
 30  ω     62.00 140.00   0.50   23.50    --   93.50  61.00  30.00  156
 31  ω     92.00 118.00   0.50   23.50    --   93.50  45.00-150.00   52
 32  ω     68.00 126.00   0.50   23.50    --   93.50  77.00 -30.00  116
 33  ω     66.00 147.00   0.50   23.50    --   93.50  30.00-150.00  162
 34  ω     28.00  66.00   0.50   23.50    --   93.50 -95.00-120.00   76
 35  ω     27.00  90.00   0.50   23.50    --   93.50-111.00  30.00  126
 36  ω     30.00  69.00   0.50   23.50    --   93.50 -30.00 -90.00   78
 37  ω     64.00  90.00   0.50   23.50    --   93.50  45.00-150.00   52
 38  ω    137.00 164.00   0.50   23.50    --   93.50  30.00 -90.00   54
 39  ω     16.00  64.00   0.50   23.50    --   93.50 -30.00  60.00   96
 40  ω     77.00 102.00   0.50   23.50    --   93.50  30.00  60.00   50
 41  ω    145.00 173.00   0.50   23.50    --   93.50  30.00  60.00   56
 42  ω     25.00  50.00   0.50   23.50    --   93.50-111.00 -90.00   50
 43  ω     59.00  87.00   0.50   23.50    --   93.50-111.00 -90.00   56
 44  ω     31.00  56.00   0.50   23.50    --   93.50-111.00 -30.00   50
 45  ω     70.00 105.00   0.50   23.50    --   93.50 178.00 150.00   70
 46  ω     27.00  52.00   0.50   23.50    --   93.50 -95.00  30.00   50
 47  ω     44.00  69.00   0.50   23.50    --   93.50 -65.00 107.36   50
 48  ω     66.00  92.00   0.50   23.50    --   93.50  61.00-150.00   52
 49  ω    113.00 139.00   0.50   23.50    --   93.50  61.00-150.00   52
 50  ω     73.00 122.00   0.50   23.50    --   93.50  61.00 -30.00   98
 51  ω     69.00 127.00   0.50   23.50    --   93.50 -71.00 -30.85  116
 52  ω    140.00 171.00   0.50   23.50    --   93.50  30.00   0.00   62
 53  ω     88.00 147.00   0.50   23.50    --   93.50  15.00 -30.00  118
 54  ω     26.00  51.00   0.50   23.50    --   93.50  15.00 150.00   50
 55  ω     78.00 104.00   0.50   23.50    --   93.50 -88.00 -60.45   52
 56  ω     18.00  67.00   0.50   23.50    --   93.50 -30.00   0.00   98
 57  ω    103.00 128.00   0.50   23.50    --   93.50 111.00  90.00   50
 58  ω     43.00  68.00   0.50   23.50    --   93.50 178.00 -30.00   50
 59  ω     77.00 117.00   0.50   23.50    --   93.50  45.00 -60.00   80
 60  ω     90.00 115.00   0.50   23.50    --   93.50 -61.00 -60.00   50
 61  ω     60.00  86.00   0.50   23.50    --   93.50  77.00-150.00   52
 62  ω    145.00 170.00   0.50   23.50    --   93.50  77.00  90.00   50
 63  ω     89.00 114.00   0.50   23.50    --   93.50 -15.00-150.00   50
 64  ω    108.00 133.00   0.50   23.50    --   93.50   0.00-150.00   50
 65  ω     86.00 123.00   0.50   23.50    --   93.50 -87.00 -10.89   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0785539000
_diffrn_orient_matrix_UB_12      0.0649168000
_diffrn_orient_matrix_UB_13      0.0042954000
_diffrn_orient_matrix_UB_21      -0.0270738000
_diffrn_orient_matrix_UB_22      0.0054708000
_diffrn_orient_matrix_UB_23      0.0486574000
_diffrn_orient_matrix_UB_31      0.1057333000
_diffrn_orient_matrix_UB_32      -0.0468371000
_diffrn_orient_matrix_UB_33      0.0116531000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11618
_reflns_number_total             11781
_reflns_odcompleteness_completeness 98.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         11781
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+5.4884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0674
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14A-C13A \\sim C13B-C14B \\sim C12A-C11A \\sim C12B-C11B
 with sigma of 0.01
 N1B-C11B \\sim N1A-C11A \\sim N2A-C13A \\sim N2B-C13B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N2A \\sim C13A \\sim C14A \\sim C14B \\sim C13B \\sim N2B \\sim N1B \\sim C11A
\\sim C12A \\sim C12B \\sim C11B \\sim N1A: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
4. Others
 Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C13B)=Sof(N2B)=1-FVAR(1)
 Sof(N2A)=Sof(C13A)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(1)
 Sof(N1B)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C11B)=1-FVAR(2)
 Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(N1A)=FVAR(2)
5.a Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C),
 C8(H8A,H8B,H8C), C12A(H12A,H12B,H12C), C14A(H14A,H14B,H14C), C14B(H14D,H14E,
 H14F), C12B(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cu1 Cu 0.58513(3) 0.54658(2) 0.56372(2) 0.03020(7) Uani 1 1 d . . . . .
Fe1 Fe 0.71780(3) 0.35670(2) 0.50376(2) 0.02413(7) Uani 1 1 d . . . . .
P1 P 0.67989(4) 0.47489(2) 0.51765(2) 0.02670(10) Uani 1 1 d . . . . .
P2 P 0.60278(4) 0.43282(2) 0.46025(2) 0.02705(10) Uani 1 1 d . . . . .
Al1 Al 0.40231(4) 0.02561(2) 0.67789(2) 0.01305(9) Uani 1 1 d . . . . .
P3 P 0.72944(5) 0.37549(3) 0.42733(2) 0.03814(13) Uani 1 1 d . . . . .
P5 P 0.85705(4) 0.44467(3) 0.52175(2) 0.03813(13) Uani 1 1 d . . . . .
P4 P 0.88684(5) 0.38437(3) 0.46522(2) 0.04379(14) Uani 1 1 d . . . . .
F1 F 0.26408(7) 0.02696(5) 0.65818(3) 0.01674(18) Uani 1 1 d . . . . .
F16 F 0.19603(8) -0.02831(5) 0.73453(3) 0.0208(2) Uani 1 1 d . . . . .
F11 F 0.49539(8) -0.13607(5) 0.65059(3) 0.0219(2) Uani 1 1 d . . . . .
F46 F 0.33061(8) -0.06449(5) 0.59228(3) 0.0230(2) Uani 1 1 d . . . . .
F26 F 0.38431(8) 0.05189(5) 0.78820(3) 0.0240(2) Uani 1 1 d . . . . .
F41 F 0.51783(9) 0.15734(5) 0.62200(3) 0.0242(2) Uani 1 1 d . . . . .
F31 F 0.27427(9) 0.16850(5) 0.65307(3) 0.0258(2) Uani 1 1 d . . . . .
F9 F 0.64618(8) -0.06998(5) 0.71019(3) 0.0250(2) Uani 1 1 d . . . . .
F25 F 0.39286(9) 0.15733(6) 0.81542(3) 0.0275(2) Uani 1 1 d . . . . .
F34 F 0.69920(8) -0.06022(5) 0.62273(3) 0.0254(2) Uani 1 1 d . . . . .
F12 F 0.30737(9) -0.22302(5) 0.64866(3) 0.0281(2) Uani 1 1 d . . . . .
F38 F 0.68955(8) 0.07893(5) 0.66303(3) 0.0239(2) Uani 1 1 d . . . . .
F10 F 0.48402(9) -0.22344(5) 0.69594(4) 0.0267(2) Uani 1 1 d . . . . .
F2 F 0.31437(9) -0.10304(6) 0.78646(3) 0.0268(2) Uani 1 1 d . . . . .
F40 F 0.60145(9) 0.14057(6) 0.55990(3) 0.0280(2) Uani 1 1 d . . . . .
F18 F 0.38730(9) 0.26167(5) 0.76144(4) 0.0279(2) Uani 1 1 d . . . . .
F17 F 0.41574(9) 0.24654(5) 0.69282(3) 0.0275(2) Uani 1 1 d . . . . .
F32 F 0.53064(9) -0.07140(5) 0.56155(3) 0.0277(2) Uani 1 1 d . . . . .
F33 F 0.59458(9) 0.01788(6) 0.52604(3) 0.0291(2) Uani 1 1 d . . . . .
F3 F 0.36568(9) -0.20605(5) 0.76537(3) 0.0286(2) Uani 1 1 d . . . . .
F23 F 0.61079(8) 0.06785(5) 0.76174(3) 0.0267(2) Uani 1 1 d . . . . .
F5 F 0.52952(9) -0.06016(6) 0.79750(3) 0.0288(2) Uani 1 1 d . . . . .
F8 F 0.69406(9) -0.17612(6) 0.69504(4) 0.0311(2) Uani 1 1 d . . . . .
F20 F 0.62589(9) 0.19764(6) 0.70651(4) 0.0308(2) Uani 1 1 d . . . . .
F14 F -0.07050(9) -0.13571(6) 0.63859(4) 0.0330(3) Uani 1 1 d . . . . .
F13 F 0.09370(10) -0.22960(6) 0.61617(3) 0.0305(2) Uani 1 1 d . . . . .
F39 F 0.75367(9) 0.16154(6) 0.62184(4) 0.0330(2) Uani 1 1 d . . . . .
F6 F 0.62384(10) -0.22430(6) 0.76858(4) 0.0352(3) Uani 1 1 d . . . . .
F4 F 0.50860(10) -0.16229(6) 0.82674(3) 0.0346(3) Uani 1 1 d . . . . .
F22 F 0.59436(10) 0.22609(6) 0.81692(4) 0.0356(3) Uani 1 1 d . . . . .
F45 F 0.11372(9) -0.05316(6) 0.56395(4) 0.0331(2) Uani 1 1 d . . . . .
F19 F 0.59950(9) 0.29167(6) 0.74434(4) 0.0351(3) Uani 1 1 d . . . . .
F42 F 0.39738(10) 0.16929(6) 0.54641(4) 0.0362(3) Uani 1 1 d . . . . .
F15 F -0.01379(9) -0.03570(6) 0.69880(4) 0.0289(2) Uani 1 1 d . . . . .
F36 F 0.86878(9) 0.03056(6) 0.62198(4) 0.0339(3) Uani 1 1 d . . . . .
O1 O 0.42099(9) -0.04408(6) 0.71398(4) 0.0162(2) Uani 1 1 d . . . . .
O3 O 0.49533(9) 0.01544(6) 0.63458(3) 0.0154(2) Uani 1 1 d . . . . .
F35 F 0.76607(9) -0.05842(6) 0.55754(4) 0.0343(3) Uani 1 1 d . . . . .
F24 F 0.58703(10) 0.09251(6) 0.82977(4) 0.0356(3) Uani 1 1 d . . . . .
F27 F 0.19207(9) 0.12309(6) 0.80192(4) 0.0331(2) Uani 1 1 d . . . . .
F37 F 0.80713(9) 0.07452(7) 0.56002(4) 0.0363(3) Uani 1 1 d . . . . .
F21 F 0.73379(9) 0.17837(6) 0.78104(4) 0.0373(3) Uani 1 1 d . . . . .
F44 F 0.03363(9) 0.06679(7) 0.52552(4) 0.0399(3) Uani 1 1 d . . . . .
F7 F 0.71615(9) -0.12751(7) 0.78299(4) 0.0358(3) Uani 1 1 d . . . . .
O2 O 0.43574(9) 0.10230(6) 0.70604(4) 0.0168(2) Uani 1 1 d . . . . .
F28 F -0.02844(9) 0.12144(7) 0.78060(4) 0.0430(3) Uani 1 1 d . . . . .
F30 F 0.05065(11) 0.16320(7) 0.63391(4) 0.0419(3) Uani 1 1 d . . . . .
F43 F 0.18177(10) 0.17614(7) 0.51788(4) 0.0422(3) Uani 1 1 d . . . . .
F29 F -0.10652(10) 0.13935(7) 0.69705(5) 0.0462(3) Uani 1 1 d . . . . .
C15 C 0.39106(14) -0.11326(8) 0.71480(5) 0.0169(3) Uani 1 1 d . . . . .
C26 C 0.17776(14) -0.07968(9) 0.70546(5) 0.0181(3) Uani 1 1 d . . . . .
C21 C 0.26691(14) -0.12551(8) 0.69426(5) 0.0174(3) Uani 1 1 d . . . . .
C16 C 0.49273(15) -0.15294(8) 0.69305(6) 0.0198(3) Uani 1 1 d . . . . .
C23 C 0.12113(16) -0.17923(9) 0.64504(5) 0.0224(4) Uani 1 1 d . . . . .
C39 C 0.50386(14) 0.04220(9) 0.59345(5) 0.0171(3) Uani 1 1 d . . . . .
C25 C 0.06621(15) -0.08252(9) 0.68716(6) 0.0217(3) Uani 1 1 d . . . . .
C45 C 0.38108(14) 0.05102(9) 0.57057(5) 0.0186(3) Uani 1 1 d . . . . .
C50 C 0.30119(14) -0.00387(9) 0.57327(5) 0.0193(3) Uani 1 1 d . . . . .
C20 C 0.39380(15) -0.13762(9) 0.76331(6) 0.0212(3) Uani 1 1 d . . . . .
C22 C 0.23312(15) -0.17539(9) 0.66317(6) 0.0202(3) Uani 1 1 d . . . . .
C24 C 0.03722(15) -0.13252(9) 0.65659(6) 0.0226(4) Uani 1 1 d . . . . .
C32 C 0.42646(14) 0.11624(9) 0.78209(5) 0.0207(3) Uani 1 1 d . . . . .
C28 C 0.43725(15) 0.21867(9) 0.73241(6) 0.0220(4) Uani 1 1 d . . . . .
C38 C 0.20473(15) 0.15710(9) 0.68639(6) 0.0219(4) Uani 1 1 d . . . . .
C33 C 0.24998(14) 0.14685(8) 0.72893(6) 0.0195(3) Uani 1 1 d . . . . .
C27 C 0.38472(14) 0.14387(8) 0.73635(5) 0.0178(3) Uani 1 1 d . . . . .
C19 C 0.51251(16) -0.12770(10) 0.78831(6) 0.0248(4) Uani 1 1 d . . . . .
C40 C 0.58091(14) -0.00834(9) 0.56656(5) 0.0212(3) Uani 1 1 d . . . . .
C46 C 0.33451(15) 0.11119(10) 0.55131(6) 0.0242(4) Uani 1 1 d . . . . .
C34 C 0.16561(15) 0.13489(9) 0.75980(6) 0.0236(4) Uani 1 1 d . . . . .
C43 C 0.69799(15) 0.09935(9) 0.62159(6) 0.0231(4) Uani 1 1 d . . . . .
N1B N 0.687(2) 0.6317(10) 0.5774(8) 0.039(3) Uani 0.44(4) 1 d D U P A 2
C17 C 0.61427(15) -0.13650(9) 0.71487(6) 0.0233(4) Uani 1 1 d . . . . .
C29 C 0.57139(15) 0.22332(9) 0.74080(6) 0.0254(4) Uani 1 1 d . . . . .
C37 C 0.08705(17) 0.15447(10) 0.67559(7) 0.0286(4) Uani 1 1 d . . . . .
C44 C 0.57660(15) 0.11069(9) 0.59862(6) 0.0208(3) Uani 1 1 d . . . . .
C35 C 0.04742(16) 0.13306(10) 0.74908(7) 0.0289(4) Uani 1 1 d . . . . .
C41 C 0.70523(15) -0.02143(10) 0.58664(6) 0.0240(4) Uani 1 1 d . . . . .
C49 C 0.18607(15) 0.00092(10) 0.55859(6) 0.0237(4) Uani 1 1 d . . . . .
C31 C 0.56167(15) 0.11350(10) 0.78848(6) 0.0248(4) Uani 1 1 d . . . . .
C47 C 0.21979(16) 0.11641(10) 0.53633(6) 0.0276(4) Uani 1 1 d . . . . .
N2A N 0.563(2) 0.5110(12) 0.6252(5) 0.042(3) Uani 0.44(4) 1 d D U P A 1
C48 C 0.14487(15) 0.06132(11) 0.53985(6) 0.0269(4) Uani 1 1 d . . . . .
C4 C 0.59102(18) 0.30613(10) 0.53923(7) 0.0311(4) Uani 1 1 d . . . . .
C3 C 0.61588(19) 0.26595(10) 0.50166(6) 0.0331(4) Uani 1 1 d . . . . .
C18 C 0.61849(16) -0.15463(10) 0.76394(6) 0.0269(4) Uani 1 1 d . . . . .
C42 C 0.77273(15) 0.04591(11) 0.59751(6) 0.0267(4) Uani 1 1 d . . . . .
C36 C 0.00767(16) 0.14235(10) 0.70699(7) 0.0316(4) Uani 1 1 d . . . . .
C5 C 0.6953(2) 0.31182(10) 0.56526(6) 0.0325(4) Uani 1 1 d . . . . .
C2 C 0.7348(2) 0.24717(10) 0.50467(7) 0.0371(5) Uani 1 1 d . . . . .
C30 C 0.61736(15) 0.18572(10) 0.78216(6) 0.0281(4) Uani 1 1 d . . . . .
C1 C 0.78509(18) 0.27566(11) 0.54372(7) 0.0365(5) Uani 1 1 d . . . . .
C11A C 0.7548(11) 0.6729(7) 0.5734(6) 0.037(2) Uani 0.56(4) 1 d D U P A 1
C9 C 0.4751(2) 0.33417(13) 0.55095(11) 0.0579(7) Uani 1 1 d . . . . .
H9A H 0.485656 0.379135 0.565687 0.087 Uiso 1 1 calc GR . . . .
H9B H 0.437365 0.301405 0.570459 0.087 Uiso 1 1 calc GR . . . .
H9C H 0.425980 0.340407 0.524425 0.087 Uiso 1 1 calc GR . . . .
C10 C 0.7095(3) 0.34469(13) 0.60929(8) 0.0615(8) Uani 1 1 d . . . . .
H10A H 0.785892 0.367465 0.612051 0.092 Uiso 1 1 calc GR . . . .
H10B H 0.703985 0.308792 0.631811 0.092 Uiso 1 1 calc GR . . . .
H10C H 0.647843 0.379367 0.612855 0.092 Uiso 1 1 calc GR . . . .
C6 C 0.9083(2) 0.26424(16) 0.56008(11) 0.0678(9) Uani 1 1 d . . . . .
H6A H 0.960440 0.265547 0.535520 0.102 Uiso 1 1 calc GR . . . .
H6B H 0.914462 0.218758 0.574468 0.102 Uiso 1 1 calc GR . . . .
H6C H 0.930494 0.300955 0.580957 0.102 Uiso 1 1 calc GR . . . .
C7 C 0.7942(3) 0.19922(14) 0.47402(10) 0.0712(10) Uani 1 1 d . . . . .
H7A H 0.759255 0.204676 0.444597 0.107 Uiso 1 1 calc GR . . . .
H7B H 0.784759 0.150959 0.483660 0.107 Uiso 1 1 calc GR . . . .
H7C H 0.877482 0.210667 0.473739 0.107 Uiso 1 1 calc GR . . . .
C8 C 0.5305(3) 0.24310(13) 0.46648(9) 0.0605(8) Uani 1 1 d . . . . .
H8A H 0.462107 0.273749 0.466144 0.091 Uiso 1 1 calc GR . . . .
H8B H 0.506115 0.195090 0.472032 0.091 Uiso 1 1 calc GR . . . .
H8C H 0.567322 0.245506 0.438216 0.091 Uiso 1 1 calc GR . . . .
C13A C 0.5346(17) 0.4820(9) 0.6552(4) 0.047(3) Uani 0.44(4) 1 d D U P A 1
C12A C 0.8348(13) 0.7318(8) 0.5776(5) 0.060(3) Uani 0.56(4) 1 d D U P A 1
H12A H 0.830432 0.759446 0.550703 0.091 Uiso 0.56(4) 1 calc GR . P A 1
H12B H 0.914678 0.714658 0.582601 0.091 Uiso 0.56(4) 1 calc GR . P A 1
H12C H 0.813054 0.760959 0.602180 0.091 Uiso 0.56(4) 1 calc GR . P A 1
C14A C 0.502(2) 0.4476(10) 0.6956(6) 0.080(4) Uani 0.44(4) 1 d D U P A 1
H14A H 0.524944 0.398426 0.694615 0.120 Uiso 0.44(4) 1 calc GR . P A 1
H14B H 0.417961 0.451240 0.698808 0.120 Uiso 0.44(4) 1 calc GR . P A 1
H14C H 0.543035 0.470220 0.720479 0.120 Uiso 0.44(4) 1 calc GR . P A 1
C14B C 0.557(2) 0.4690(9) 0.7041(3) 0.081(4) Uani 0.56(4) 1 d D U P A 2
H14D H 0.563277 0.418089 0.703651 0.122 Uiso 0.56(4) 1 calc GR . P A 2
H14E H 0.480035 0.482226 0.714474 0.122 Uiso 0.56(4) 1 calc GR . P A 2
H14F H 0.617980 0.488384 0.723595 0.122 Uiso 0.56(4) 1 calc GR . P A 2
C13B C 0.5699(18) 0.4962(9) 0.6599(3) 0.058(3) Uani 0.56(4) 1 d D U P A 2
N2B N 0.575(2) 0.5116(11) 0.6242(5) 0.057(4) Uani 0.56(4) 1 d D U P A 2
C12B C 0.792(3) 0.7504(11) 0.5856(6) 0.069(5) Uani 0.44(4) 1 d D U P A 2
H12D H 0.791087 0.775713 0.557908 0.103 Uiso 0.44(4) 1 calc GR . P A 2
H12E H 0.873533 0.741363 0.595235 0.103 Uiso 0.44(4) 1 calc GR . P A 2
H12F H 0.754244 0.778428 0.607654 0.103 Uiso 0.44(4) 1 calc GR . P A 2
C11B C 0.731(2) 0.6844(9) 0.5799(7) 0.044(3) Uani 0.44(4) 1 d D U P A 2
N1A N 0.6886(16) 0.6297(8) 0.5677(7) 0.037(3) Uani 0.56(4) 1 d D U P A 1


_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
Cu1 P1 2.2780(6) . ?
Cu1 P2 2.2851(6) 3_666 ?
Cu1 N1B 2.043(14) . ?
Cu1 N2A 2.031(10) . ?
Cu1 N2B 1.981(11) . ?
Cu1 N1A 1.990(11) . ?
Fe1 P1 2.3523(5) . ?
Fe1 P2 2.3512(5) . ?
Fe1 P3 2.3825(6) . ?
Fe1 P5 2.3753(6) . ?
Fe1 P4 2.3682(6) . ?
Fe1 C4 2.0877(19) . ?
Fe1 C3 2.097(2) . ?
Fe1 C5 2.0998(19) . ?
Fe1 C2 2.112(2) . ?
Fe1 C1 2.1096(19) . ?
P1 P2 2.1031(7) . ?
P1 P5 2.1117(7) . ?
P2 P3 2.1097(7) . ?
Al1 F1 1.6755(9) . ?
Al1 O1 1.7452(11) . ?
Al1 O3 1.7460(11) . ?
Al1 O2 1.7428(11) . ?
P3 P4 2.1174(9) . ?
P5 P4 2.1243(9) . ?
F16 C26 1.3412(19) . ?
F11 C16 1.344(2) . ?
F46 C50 1.340(2) . ?
F26 C32 1.342(2) . ?
F41 C44 1.344(2) . ?
F31 C38 1.338(2) . ?
F9 C17 1.338(2) . ?
F25 C32 1.3590(19) . ?
F34 C41 1.339(2) . ?
F12 C22 1.337(2) . ?
F38 C43 1.338(2) . ?
F10 C16 1.3604(19) . ?
F2 C20 1.350(2) . ?
F40 C44 1.359(2) . ?
F18 C28 1.357(2) . ?
F17 C28 1.342(2) . ?
F32 C40 1.347(2) . ?
F33 C40 1.356(2) . ?
F3 C20 1.355(2) . ?
F23 C31 1.339(2) . ?
F5 C19 1.340(2) . ?
F8 C17 1.352(2) . ?
F20 C29 1.338(2) . ?
F14 C24 1.336(2) . ?
F13 C23 1.341(2) . ?
F39 C43 1.354(2) . ?
F6 C18 1.346(2) . ?
F4 C19 1.356(2) . ?
F22 C30 1.353(2) . ?
F45 C49 1.343(2) . ?
F19 C29 1.355(2) . ?
F42 C46 1.339(2) . ?
F15 C25 1.342(2) . ?
F36 C42 1.342(2) . ?
O1 C15 1.3722(19) . ?
O3 C39 1.3700(19) . ?
F35 C41 1.355(2) . ?
F24 C31 1.351(2) . ?
F27 C34 1.336(2) . ?
F37 C42 1.347(2) . ?
F21 C30 1.344(2) . ?
F44 C48 1.338(2) . ?
F7 C18 1.348(2) . ?
O2 C27 1.373(2) . ?
F28 C35 1.343(2) . ?
F30 C37 1.342(2) . ?
F43 C47 1.344(2) . ?
F29 C36 1.335(2) . ?
C15 C21 1.553(2) . ?
C15 C16 1.563(2) . ?
C15 C20 1.560(2) . ?
C26 C21 1.401(2) . ?
C26 C25 1.379(2) . ?
C21 C22 1.397(2) . ?
C16 C17 1.556(2) . ?
C23 C22 1.382(2) . ?
C23 C24 1.371(3) . ?
C39 C45 1.559(2) . ?
C39 C40 1.568(2) . ?
C39 C44 1.562(2) . ?
C25 C24 1.375(3) . ?
C45 C50 1.401(2) . ?
C45 C46 1.395(2) . ?
C50 C49 1.382(2) . ?
C20 C19 1.549(2) . ?
C32 C27 1.560(2) . ?
C32 C31 1.556(2) . ?
C28 C27 1.564(2) . ?
C28 C29 1.553(2) . ?
C38 C33 1.401(3) . ?
C38 C37 1.378(3) . ?
C33 C27 1.554(2) . ?
C33 C34 1.398(3) . ?
C19 C18 1.540(3) . ?
C40 C41 1.552(2) . ?
C46 C47 1.381(3) . ?
C34 C35 1.383(3) . ?
C43 C44 1.552(2) . ?
C43 C42 1.543(3) . ?
N1B C11B 1.131(7) . ?
C17 C18 1.545(3) . ?
C29 C30 1.536(3) . ?
C37 C36 1.370(3) . ?
C35 C36 1.366(3) . ?
C41 C42 1.537(3) . ?
C49 C48 1.371(3) . ?
C31 C30 1.542(3) . ?
C47 C48 1.369(3) . ?
N2A C13A 1.135(8) . ?
C4 C3 1.425(3) . ?
C4 C5 1.418(3) . ?
C4 C9 1.491(3) . ?
C3 C2 1.411(3) . ?
C3 C8 1.496(3) . ?
C5 C1 1.425(3) . ?
C5 C10 1.495(3) . ?
C2 C1 1.420(3) . ?
C2 C7 1.498(3) . ?
C1 C6 1.497(3) . ?
C11A C12A 1.460(6) . ?
C11A N1A 1.132(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13A C14A 1.464(7) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C14B C13B 1.465(6) . ?
C13B N2B 1.141(7) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C12B C11B 1.459(7) . ?

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
P1 Cu1 P2 111.74(2) . 3_666 ?
N1B Cu1 P1 109.2(8) . . ?
N1B Cu1 P2 116.9(8) . 3_666 ?
N2A Cu1 P1 116.9(7) . . ?
N2A Cu1 P2 102.1(7) . 3_666 ?
N2B Cu1 P1 114.9(6) . . ?
N2B Cu1 P2 106.0(7) . 3_666 ?
N2B Cu1 N1B 97.5(10) . . ?
N1A Cu1 P1 103.0(6) . . ?
N1A Cu1 P2 115.7(6) . 3_666 ?
N1A Cu1 N2A 107.9(10) . . ?
P1 Fe1 P3 92.86(2) . . ?
P1 Fe1 P5 53.059(19) . . ?
P1 Fe1 P4 91.96(2) . . ?
P2 Fe1 P1 53.120(18) . . ?
P2 Fe1 P3 52.928(19) . . ?
P2 Fe1 P5 92.76(2) . . ?
P2 Fe1 P4 91.66(2) . . ?
P5 Fe1 P3 93.42(2) . . ?
P4 Fe1 P3 52.94(2) . . ?
P4 Fe1 P5 53.21(2) . . ?
C4 Fe1 P1 102.54(6) . . ?
C4 Fe1 P2 101.45(6) . . ?
C4 Fe1 P3 130.51(6) . . ?
C4 Fe1 P5 133.19(6) . . ?
C4 Fe1 P4 164.46(6) . . ?
C4 Fe1 C3 39.81(8) . . ?
C4 Fe1 C5 39.58(8) . . ?
C4 Fe1 C2 66.17(8) . . ?
C4 Fe1 C1 66.45(8) . . ?
C3 Fe1 P1 134.45(6) . . ?
C3 Fe1 P2 101.46(6) . . ?
C3 Fe1 P3 98.46(6) . . ?
C3 Fe1 P5 165.18(6) . . ?
C3 Fe1 P4 129.52(6) . . ?
C3 Fe1 C5 66.42(8) . . ?
C3 Fe1 C2 39.15(9) . . ?
C3 Fe1 C1 66.21(8) . . ?
C5 Fe1 P1 101.72(6) . . ?
C5 Fe1 P2 132.91(6) . . ?
C5 Fe1 P3 163.91(6) . . ?
C5 Fe1 P5 100.75(6) . . ?
C5 Fe1 P4 132.16(6) . . ?
C5 Fe1 C2 66.05(8) . . ?
C5 Fe1 C1 39.56(9) . . ?
C2 Fe1 P1 167.34(6) . . ?
C2 Fe1 P2 132.54(7) . . ?
C2 Fe1 P3 98.93(6) . . ?
C2 Fe1 P5 130.08(7) . . ?
C2 Fe1 P4 98.80(6) . . ?
C1 Fe1 P1 132.23(7) . . ?
C1 Fe1 P2 166.92(6) . . ?
C1 Fe1 P3 130.67(7) . . ?
C1 Fe1 P5 99.27(6) . . ?
C1 Fe1 P4 99.64(6) . . ?
C1 Fe1 C2 39.32(9) . . ?
Cu1 P1 Fe1 142.28(2) . . ?
P2 P1 Cu1 123.83(3) . . ?
P2 P1 Fe1 63.413(19) . . ?
P2 P1 P5 108.54(3) . . ?
P5 P1 Cu1 127.51(3) . . ?
P5 P1 Fe1 64.03(2) . . ?
Cu1 P2 Fe1 142.44(2) 3_666 . ?
P1 P2 Cu1 124.42(3) . 3_666 ?
P1 P2 Fe1 63.467(19) . . ?
P1 P2 P3 109.04(3) . . ?
P3 P2 Cu1 126.41(3) . 3_666 ?
P3 P2 Fe1 64.30(2) . . ?
F1 Al1 O1 109.46(5) . . ?
F1 Al1 O3 108.86(5) . . ?
F1 Al1 O2 110.71(5) . . ?
O1 Al1 O3 109.49(6) . . ?
O2 Al1 O1 108.26(6) . . ?
O2 Al1 O3 110.04(6) . . ?
P2 P3 Fe1 62.77(2) . . ?
P2 P3 P4 106.42(3) . . ?
P4 P3 Fe1 63.19(2) . . ?
P1 P5 Fe1 62.91(2) . . ?
P1 P5 P4 106.52(3) . . ?
P4 P5 Fe1 63.23(2) . . ?
P3 P4 Fe1 63.88(2) . . ?
P3 P4 P5 109.46(3) . . ?
P5 P4 Fe1 63.56(2) . . ?
C15 O1 Al1 136.78(10) . . ?
C39 O3 Al1 136.58(10) . . ?
C27 O2 Al1 137.38(10) . . ?
O1 C15 C21 111.42(13) . . ?
O1 C15 C16 105.84(13) . . ?
O1 C15 C20 108.14(13) . . ?
C21 C15 C16 116.08(13) . . ?
C21 C15 C20 109.14(13) . . ?
C20 C15 C16 105.83(13) . . ?
F16 C26 C21 121.85(14) . . ?
F16 C26 C25 114.82(15) . . ?
C25 C26 C21 123.31(16) . . ?
C26 C21 C15 118.11(14) . . ?
C22 C21 C15 127.45(15) . . ?
C22 C21 C26 114.32(15) . . ?
F11 C16 F10 107.90(13) . . ?
F11 C16 C15 109.93(13) . . ?
F11 C16 C17 108.45(13) . . ?
F10 C16 C15 113.54(13) . . ?
F10 C16 C17 103.92(13) . . ?
C17 C16 C15 112.79(14) . . ?
F13 C23 C22 119.74(16) . . ?
F13 C23 C24 119.52(15) . . ?
C24 C23 C22 120.74(16) . . ?
O3 C39 C45 111.21(13) . . ?
O3 C39 C40 108.30(13) . . ?
O3 C39 C44 106.15(13) . . ?
C45 C39 C40 110.31(13) . . ?
C45 C39 C44 115.10(13) . . ?
C44 C39 C40 105.39(13) . . ?
F15 C25 C26 119.85(16) . . ?
F15 C25 C24 119.95(15) . . ?
C24 C25 C26 120.20(16) . . ?
C50 C45 C39 118.25(14) . . ?
C46 C45 C39 127.29(15) . . ?
C46 C45 C50 114.03(15) . . ?
F46 C50 C45 121.65(14) . . ?
F46 C50 C49 114.95(15) . . ?
C49 C50 C45 123.33(16) . . ?
F2 C20 F3 106.61(13) . . ?
F2 C20 C15 111.40(13) . . ?
F2 C20 C19 106.03(14) . . ?
F3 C20 C15 109.81(14) . . ?
F3 C20 C19 107.60(13) . . ?
C19 C20 C15 114.97(14) . . ?
F12 C22 C21 122.19(15) . . ?
F12 C22 C23 115.02(15) . . ?
C23 C22 C21 122.80(16) . . ?
F14 C24 C23 120.65(16) . . ?
F14 C24 C25 120.73(16) . . ?
C23 C24 C25 118.62(16) . . ?
F26 C32 F25 108.39(13) . . ?
F26 C32 C27 109.81(13) . . ?
F26 C32 C31 108.26(14) . . ?
F25 C32 C27 113.23(14) . . ?
F25 C32 C31 103.51(13) . . ?
C31 C32 C27 113.32(14) . . ?
F18 C28 C27 109.57(14) . . ?
F18 C28 C29 107.20(13) . . ?
F17 C28 F18 106.51(13) . . ?
F17 C28 C27 112.19(13) . . ?
F17 C28 C29 105.95(14) . . ?
C29 C28 C27 114.96(14) . . ?
F31 C38 C33 121.66(15) . . ?
F31 C38 C37 115.34(16) . . ?
C37 C38 C33 122.98(17) . . ?
C38 C33 C27 118.26(15) . . ?
C34 C33 C38 114.41(15) . . ?
C34 C33 C27 127.13(16) . . ?
O2 C27 C32 106.75(13) . . ?
O2 C27 C28 107.85(13) . . ?
O2 C27 C33 111.61(13) . . ?
C32 C27 C28 106.01(13) . . ?
C33 C27 C32 114.49(14) . . ?
C33 C27 C28 109.78(13) . . ?
F5 C19 F4 107.46(15) . . ?
F5 C19 C20 109.98(14) . . ?
F5 C19 C18 108.42(15) . . ?
F4 C19 C20 108.30(14) . . ?
F4 C19 C18 108.08(14) . . ?
C18 C19 C20 114.38(15) . . ?
F32 C40 F33 107.01(13) . . ?
F32 C40 C39 111.67(13) . . ?
F32 C40 C41 106.41(14) . . ?
F33 C40 C39 109.86(14) . . ?
F33 C40 C41 106.78(13) . . ?
C41 C40 C39 114.72(13) . . ?
F42 C46 C45 122.55(16) . . ?
F42 C46 C47 114.35(16) . . ?
C47 C46 C45 123.10(17) . . ?
F27 C34 C33 123.07(15) . . ?
F27 C34 C35 114.27(16) . . ?
C35 C34 C33 122.65(18) . . ?
F38 C43 F39 107.68(14) . . ?
F38 C43 C44 112.20(14) . . ?
F38 C43 C42 108.77(14) . . ?
F39 C43 C44 107.07(14) . . ?
F39 C43 C42 108.61(14) . . ?
C42 C43 C44 112.35(14) . . ?
C11B N1B Cu1 168(2) . . ?
F9 C17 F8 107.24(14) . . ?
F9 C17 C16 113.05(14) . . ?
F9 C17 C18 108.72(15) . . ?
F8 C17 C16 107.58(14) . . ?
F8 C17 C18 108.37(14) . . ?
C18 C17 C16 111.67(14) . . ?
F20 C29 F19 107.66(15) . . ?
F20 C29 C28 109.69(14) . . ?
F20 C29 C30 108.72(15) . . ?
F19 C29 C28 107.48(14) . . ?
F19 C29 C30 108.39(14) . . ?
C30 C29 C28 114.67(15) . . ?
F30 C37 C38 119.47(18) . . ?
F30 C37 C36 120.06(17) . . ?
C36 C37 C38 120.47(18) . . ?
F41 C44 F40 108.13(13) . . ?
F41 C44 C39 109.80(13) . . ?
F41 C44 C43 108.04(14) . . ?
F40 C44 C39 113.26(14) . . ?
F40 C44 C43 104.06(13) . . ?
C43 C44 C39 113.23(14) . . ?
F28 C35 C34 119.20(18) . . ?
F28 C35 C36 120.06(17) . . ?
C36 C35 C34 120.74(18) . . ?
F34 C41 F35 107.33(14) . . ?
F34 C41 C40 110.11(14) . . ?
F34 C41 C42 109.22(14) . . ?
F35 C41 C40 108.10(14) . . ?
F35 C41 C42 108.46(14) . . ?
C42 C41 C40 113.43(15) . . ?
F45 C49 C50 119.71(16) . . ?
F45 C49 C48 120.05(16) . . ?
C48 C49 C50 120.22(17) . . ?
F23 C31 F24 107.40(14) . . ?
F23 C31 C32 112.62(14) . . ?
F23 C31 C30 109.02(15) . . ?
F24 C31 C32 107.88(14) . . ?
F24 C31 C30 108.08(14) . . ?
C30 C31 C32 111.65(14) . . ?
F43 C47 C46 119.48(17) . . ?
F43 C47 C48 119.83(16) . . ?
C48 C47 C46 120.69(17) . . ?
C13A N2A Cu1 166(2) . . ?
F44 C48 C49 120.93(17) . . ?
F44 C48 C47 120.45(17) . . ?
C47 C48 C49 118.63(16) . . ?
C3 C4 Fe1 70.46(11) . . ?
C3 C4 C9 126.7(2) . . ?
C5 C4 Fe1 70.67(11) . . ?
C5 C4 C3 107.94(18) . . ?
C5 C4 C9 125.3(2) . . ?
C9 C4 Fe1 127.04(14) . . ?
C4 C3 Fe1 69.73(11) . . ?
C4 C3 C8 126.7(2) . . ?
C2 C3 Fe1 70.98(12) . . ?
C2 C3 C4 107.91(18) . . ?
C2 C3 C8 125.3(2) . . ?
C8 C3 Fe1 127.92(14) . . ?
F6 C18 F7 107.70(14) . . ?
F6 C18 C19 108.42(15) . . ?
F6 C18 C17 109.06(16) . . ?
F7 C18 C19 108.51(16) . . ?
F7 C18 C17 109.34(15) . . ?
C19 C18 C17 113.65(14) . . ?
F36 C42 F37 107.89(14) . . ?
F36 C42 C43 109.67(15) . . ?
F36 C42 C41 109.44(15) . . ?
F37 C42 C43 108.88(15) . . ?
F37 C42 C41 108.57(15) . . ?
C41 C42 C43 112.28(14) . . ?
F29 C36 C37 121.22(19) . . ?
F29 C36 C35 120.05(19) . . ?
C35 C36 C37 118.74(17) . . ?
C4 C5 Fe1 69.75(11) . . ?
C4 C5 C1 108.04(18) . . ?
C4 C5 C10 127.1(2) . . ?
C1 C5 Fe1 70.59(11) . . ?
C1 C5 C10 124.7(2) . . ?
C10 C5 Fe1 128.82(15) . . ?
C3 C2 Fe1 69.87(11) . . ?
C3 C2 C1 108.53(18) . . ?
C3 C2 C7 125.2(2) . . ?
C1 C2 Fe1 70.25(12) . . ?
C1 C2 C7 126.0(2) . . ?
C7 C2 Fe1 130.36(16) . . ?
F22 C30 C29 108.15(15) . . ?
F22 C30 C31 108.80(16) . . ?
F21 C30 F22 107.65(14) . . ?
F21 C30 C29 109.81(16) . . ?
F21 C30 C31 108.98(15) . . ?
C29 C30 C31 113.30(14) . . ?
C5 C1 Fe1 69.85(11) . . ?
C5 C1 C6 127.2(2) . . ?
C2 C1 Fe1 70.43(11) . . ?
C2 C1 C5 107.58(18) . . ?
C2 C1 C6 125.1(2) . . ?
C6 C1 Fe1 128.54(15) . . ?
N1A C11A C12A 174.9(18) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2A C13A C14A 176.4(18) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
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 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
N2B C13B C14B 173.4(17) . . ?
C13B N2B Cu1 175(2) . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
N1B C11B C12B 176(2) . . ?
C11A N1A Cu1 172.2(18) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.009 0.171 0.870 13.6 0.0 ?
2 0.157 0.406 0.593 150.7 42.4 CH2Cl2
3 -0.157 0.594 0.407 150.7 43.1 CH2Cl2
4 -0.009 0.829 0.130 13.6 0.0 CH2Cl2
5 0.343 0.906 0.907 150.7 44.5 ?
6 0.657 0.094 0.093 150.7 41.0 CH2Cl2
7 0.491 0.671 0.630 13.6 0.0 ?
8 0.509 0.329 0.370 13.6 0.0 ?

_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 1.495
_oxdiff_exptl_absorpt_empirical_full_min 0.764
