# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_2

#====================================================================
# [Ir(COD)(py-ItBu)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT094_2                   
; 
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.21
RESPONSE: 
The solution contains a large Fourier peak 1.6A from Ir1 and 0.7A from C9
(5.6 eA-3) attributed to a Fourier truncation error.

See __publ_section_exptl_refinement for more details.
;

_vrf_PLAT301_2                   
; 
PROBLEM: Note: Main Residue  Disorder ...................         11 Perc.
RESPONSE: 
The structure contains a significant degree of disorder. 
See __publ_section_exptl_refinement for more details.
;
#====================================================================

_audit_creation_date             2013-09-27
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_shelxl_version_number           2013-4
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C21 H29 Ir N3, C32 H12 B F24'
_chemical_formula_sum            'C53 H41 B F24 Ir N3'
_chemical_formula_weight         1378.90
_chemical_melting_point          'not measured'
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'
B B 0.0013 0.0007 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.1985(3)
_cell_length_b                   14.5752(4)
_cell_length_c                   16.9130(4)
_cell_angle_alpha                102.455(2)
_cell_angle_beta                 108.834(2)
_cell_angle_gamma                99.854(2)
_cell_volume                     2683.10(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14293
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.4711
_cell_measurement_theta_min      2.8397
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    2.612
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2/pentane at 293 K'
_exptl_crystal_size_max          0.3257
_exptl_crystal_size_mid          0.2276
_exptl_crystal_size_min          0.1797
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26951
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.372
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.965
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   50.00   84.00   1.0000    6.0400
omega____ theta____ kappa____ phi______ frames
    -       13.7933  178.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega   36.00   62.00   1.0000    6.0400
omega____ theta____ kappa____ phi______ frames
    -       13.7933  178.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -96.00  -70.00   1.0000    6.0400
omega____ theta____ kappa____ phi______ frames
    -      -14.7308  178.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -71.00   10.00   1.0000    6.0400
omega____ theta____ kappa____ phi______ frames
    -      -14.7308  -38.0000 -120.0000 81

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   27.00   1.0000    6.0400
omega____ theta____ kappa____ phi______ frames
    -      -14.7308  -99.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega  -81.00   12.00   1.0000    6.0400
omega____ theta____ kappa____ phi______ frames
    -      -14.7308  -38.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
  7 omega  -24.00   47.00   1.0000    6.0400
omega____ theta____ kappa____ phi______ frames
    -      -14.7308   57.0000 -150.0000 71

#__ type_ start__ end____ width___ exp.time_
  8 omega  -26.00   11.00   1.0000    6.0400
omega____ theta____ kappa____ phi______ frames
    -      -14.7308  -57.0000   90.0000 37
;
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0324501000
_diffrn_orient_matrix_UB_12      0.0320027000
_diffrn_orient_matrix_UB_13      0.0427218000
_diffrn_orient_matrix_UB_21      0.0193073000
_diffrn_orient_matrix_UB_22      -0.0389481000
_diffrn_orient_matrix_UB_23      0.0141642000
_diffrn_orient_matrix_UB_31      0.0512196000
_diffrn_orient_matrix_UB_32      0.0111137000
_diffrn_orient_matrix_UB_33      -0.0108929000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9819
_reflns_number_total             10965
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2\s(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    
;
Ortep-3 for Windows: L. J. Farrugia, J. Appl. Cryst (1997), 30, 565.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G. M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         5.601
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         10965
_refine_ls_number_restraints     451
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+7.3274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1107
_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
 N1-C9 = N2-C9
 1.35 with sigma of 0.001
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C207-F101 \\sim C207-F102 \\sim
C207-F103
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F101-F102 \\sim F102-F103 \\sim F103-F101
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C203-F101 \\sim C203-F102 \\sim
C203-F103
 with sigma of 0.01
 C224-F16 \\sim C224-F17 \\sim C224-F18 \\sim C224-F116 \\sim C224-F117 \\sim
C224-F118
 with sigma of 0.01
 F16-F17 \\sim F17-F18 \\sim F18-F16 \\sim F116-F117 \\sim F117-F118 \\sim
F118-F116
 with sigma of 0.01
 C221-F16 \\sim C221-F17 \\sim C221-F18 \\sim C221-F116 \\sim C221-F117 \\sim
C221-F118
 with sigma of 0.01
 C232-F22 \\sim C232-F23 \\sim C232-F24 \\sim C232-F122 \\sim C232-F123 \\sim
C232-F124
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F122-F123 \\sim F123-F124 \\sim
F124-F122
 with sigma of 0.01
 C229-F22 \\sim C229-F23 \\sim C229-F24 \\sim C229-F122 \\sim C229-F123 \\sim
C229-F124
 with sigma of 0.01
3. Restrained planarity
 N1, N2, C9, C10, C11
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9
\\sim F10 \\sim F11 \\sim F12 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17
\\sim F18 \\sim F19 \\sim F20 \\sim F21 \\sim F22 \\sim F23 \\sim F24 \\sim
F101 \\sim F102 \\sim F103 \\sim F116 \\sim F117 \\sim F118 \\sim F122 \\sim
F123 \\sim F124: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8)
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F12) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq,
Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22)
\\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F101) \\sim Ueq,
Uanis(F102) \\sim Ueq, Uanis(F103) \\sim Ueq, Uanis(F116) \\sim Ueq,
Uanis(F117) \\sim Ueq, Uanis(F118) \\sim Ueq, Uanis(F122) \\sim Ueq,
Uanis(F123) \\sim Ueq, Uanis(F124) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
5. Others
 Sof(F116)=Sof(F117)=Sof(F118)=1-FVAR(1)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(1)
 Sof(F122)=Sof(F123)=Sof(F124)=1-FVAR(2)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(2)
 Sof(F101)=Sof(F102)=Sof(F103)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C16(H16A,H16B)
6.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C18(H18), C19(H19), C20(H20), C21(H21), C202(H202),
 C204(H204), C206(H206), C210(H210), C212(H212), C214(H214), C218(H218),
 C220(H220), C222(H222), C226(H226), C228(H228), C230(H230)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Ir1 Ir -0.00677(2) -0.27846(2) 0.17448(2) 0.03171(7) Uani 1 1 d . . . . .
N1 N -0.0385(3) -0.1843(3) 0.3286(3) 0.0340(9) Uani 1 1 d D . . . .
N2 N 0.1490(3) -0.1455(2) 0.3707(2) 0.0320(9) Uani 1 1 d D . . . .
N3 N -0.0943(4) -0.3787(3) 0.2214(3) 0.0377(10) Uani 1 1 d . . . . .
C1 C -0.0573(8) -0.3830(4) 0.0488(4) 0.064(2) Uani 1 1 d . . . . .
H1 H -0.0803 -0.4522 0.0489 0.077 Uiso 1 1 calc R U . . .
C2 C -0.1488(6) -0.3344(5) 0.0465(4) 0.0594(18) Uani 1 1 d . . . . .
H2 H -0.2253 -0.3748 0.0442 0.071 Uiso 1 1 calc R U . . .
C3 C -0.1626(7) -0.2565(5) 0.0002(4) 0.069(2) Uani 1 1 d . . . . .
H3A H -0.1353 -0.2717 -0.0491 0.083 Uiso 1 1 calc R U . . .
H3B H -0.2488 -0.2587 -0.0246 0.083 Uiso 1 1 calc R U . . .
C4 C -0.0954(6) -0.1565(5) 0.0564(4) 0.0561(16) Uani 1 1 d . . . . .
H4A H -0.1485 -0.1265 0.0812 0.067 Uiso 1 1 calc R U . . .
H4B H -0.0736 -0.1175 0.0199 0.067 Uiso 1 1 calc R U . . .
C5 C 0.0183(5) -0.1519(4) 0.1309(4) 0.0416(12) Uani 1 1 d . . . . .
H5 H 0.0511 -0.0890 0.1787 0.050 Uiso 1 1 calc R U . . .
C6 C 0.1045(5) -0.2008(5) 0.1216(4) 0.0468(13) Uani 1 1 d . . . . .
H6 H 0.1875 -0.1667 0.1647 0.056 Uiso 1 1 calc R U . . .
C7 C 0.1006(7) -0.2585(6) 0.0347(5) 0.069(2) Uani 1 1 d . . . . .
H7A H 0.0583 -0.2309 -0.0113 0.083 Uiso 1 1 calc R U . . .
H7B H 0.1836 -0.2521 0.0366 0.083 Uiso 1 1 calc R U . . .
C8 C 0.0399(9) -0.3620(6) 0.0116(5) 0.083(3) Uani 1 1 d . . . . .
H8A H 0.1008 -0.3972 0.0328 0.100 Uiso 1 1 calc R U . . .
H8B H 0.0032 -0.3882 -0.0528 0.100 Uiso 1 1 calc R U . . .
C9 C 0.0505(3) -0.1984(2) 0.3000(2) 0.0296(9) Uani 1 1 d D U . . .
C10 C 0.0012(5) -0.1249(3) 0.4142(3) 0.0473(14) Uani 1 1 d . . . . .
H10 H -0.0461 -0.1060 0.4465 0.057 Uiso 1 1 calc R U . . .
C11 C 0.1214(5) -0.1003(3) 0.4407(3) 0.0457(13) Uani 1 1 d . . . . .
H11 H 0.1768 -0.0600 0.4964 0.055 Uiso 1 1 calc R U . . .
C12 C 0.2769(4) -0.1379(4) 0.3786(4) 0.0367(11) Uani 1 1 d . . . . .
C13 C 0.2829(5) -0.2370(4) 0.3290(4) 0.0432(13) Uani 1 1 d . . . . .
H13A H 0.3649 -0.2333 0.3314 0.065 Uiso 1 1 calc R U . . .
H13B H 0.2279 -0.2547 0.2680 0.065 Uiso 1 1 calc R U . . .
H13C H 0.2596 -0.2863 0.3560 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3164(5) -0.0565(4) 0.3422(4) 0.0464(13) Uani 1 1 d . . . . .
H14A H 0.2623 -0.0700 0.2815 0.070 Uiso 1 1 calc R U . . .
H14B H 0.3984 -0.0529 0.3447 0.070 Uiso 1 1 calc R U . . .
H14C H 0.3137 0.0056 0.3771 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3573(5) -0.1163(4) 0.4734(4) 0.0525(15) Uani 1 1 d . . . . .
H15A H 0.4395 -0.1158 0.4776 0.079 Uiso 1 1 calc R U . . .
H15B H 0.3281 -0.1667 0.4974 0.079 Uiso 1 1 calc R U . . .
H15C H 0.3564 -0.0526 0.5066 0.079 Uiso 1 1 calc R U . . .
C16 C -0.1644(5) -0.2432(4) 0.2788(4) 0.0410(12) Uani 1 1 d . . . . .
H16A H -0.1964 -0.2295 0.2222 0.049 Uiso 1 1 calc R U . . .
H16B H -0.2154 -0.2272 0.3122 0.049 Uiso 1 1 calc R U . . .
C17 C -0.1641(5) -0.3490(4) 0.2642(3) 0.0411(12) Uani 1 1 d . . . . .
C18 C -0.2246(5) -0.4113(5) 0.2966(4) 0.0517(16) Uani 1 1 d . . . . .
H18 H -0.2755 -0.3901 0.3249 0.062 Uiso 1 1 calc R U . . .
C19 C -0.2106(7) -0.5041(5) 0.2875(4) 0.065(2) Uani 1 1 d . . . . .
H19 H -0.2525 -0.5478 0.3087 0.078 Uiso 1 1 calc R U . . .
C20 C -0.1365(7) -0.5328(5) 0.2479(4) 0.065(2) Uani 1 1 d . . . . .
H20 H -0.1237 -0.5959 0.2432 0.078 Uiso 1 1 calc R U . . .
C21 C -0.0801(6) -0.4696(4) 0.2146(4) 0.0475(14) Uani 1 1 d . . . . .
H21 H -0.0296 -0.4906 0.1860 0.057 Uiso 1 1 calc R U . . .
F1 F 0.2483(5) 0.5020(4) 0.2010(6) 0.0779(19) Uani 0.851(14) 1 d D U P A 1
F2 F 0.4193(7) 0.6019(5) 0.2699(4) 0.106(3) Uani 0.851(14) 1 d D U P A 1
F3 F 0.3305(7) 0.5770(5) 0.1334(4) 0.072(2) Uani 0.851(14) 1 d D U P A 1
F4 F 0.5007(4) 0.3401(3) -0.0401(2) 0.0693(11) Uani 1 1 d . U . . .
F5 F 0.6491(3) 0.4571(2) 0.0481(2) 0.0484(8) Uani 1 1 d . U . . .
F6 F 0.6544(4) 0.3117(3) 0.0464(3) 0.0719(12) Uani 1 1 d . U . . .
F7 F 0.6240(3) 0.4904(3) 0.5810(3) 0.0848(15) Uani 1 1 d . U . . .
F8 F 0.7309(5) 0.5877(3) 0.5414(3) 0.0925(15) Uani 1 1 d . U . . .
F9 F 0.8144(3) 0.5280(3) 0.6396(2) 0.0747(12) Uani 1 1 d . U . . .
F10 F 0.9316(3) 0.2048(3) 0.4102(3) 0.0604(10) Uani 1 1 d . U . . .
F11 F 0.9824(3) 0.3330(3) 0.3767(3) 0.0734(12) Uani 1 1 d . U . . .
F12 F 1.0330(3) 0.3353(4) 0.5107(3) 0.0867(15) Uani 1 1 d . U . . .
F13 F -0.0493(3) 0.0991(4) 0.2217(3) 0.0871(16) Uani 1 1 d . U . . .
F14 F 0.0016(3) 0.2289(3) 0.1894(3) 0.0818(14) Uani 1 1 d . U . . .
F15 F 0.0279(3) 0.0981(3) 0.1259(2) 0.0684(11) Uani 1 1 d . U . . .
F16 F 0.3871(7) 0.2803(5) 0.5668(3) 0.070(2) Uani 0.609(10) 1 d D U P B 1
F17 F 0.3533(9) 0.1303(5) 0.5320(4) 0.077(2) Uani 0.609(10) 1 d D U P B 1
F18 F 0.2126(5) 0.1950(8) 0.5290(4) 0.082(3) Uani 0.609(10) 1 d D U P B 1
F19 F 0.2037(3) -0.0627(4) -0.0187(3) 0.0911(15) Uani 1 1 d . U . . .
F20 F 0.3224(4) 0.0290(3) -0.0509(2) 0.0593(9) Uani 1 1 d . U . . .
F21 F 0.3403(5) -0.1128(3) -0.0549(2) 0.0907(16) Uani 1 1 d . U . . .
F22 F 0.6984(7) -0.0413(5) 0.3227(5) 0.082(3) Uani 0.618(10) 1 d D U P C 1
F23 F 0.5420(7) -0.1542(6) 0.2722(7) 0.102(3) Uani 0.618(10) 1 d D U P C 1
F24 F 0.6468(10) -0.1392(7) 0.1985(4) 0.095(3) Uani 0.618(10) 1 d D U P C 1
F101 F 0.393(3) 0.6100(12) 0.173(2) 0.074(7) Uani 0.149(14) 1 d D U P A 2
F102 F 0.2361(8) 0.5051(14) 0.154(2) 0.090(7) Uani 0.149(14) 1 d D U P A 2
F103 F 0.371(3) 0.567(2) 0.2799(7) 0.072(6) Uani 0.149(14) 1 d D U P A 2
F116 F 0.2535(12) 0.1176(5) 0.5156(5) 0.069(4) Uani 0.391(10) 1 d D U P B 2
F117 F 0.2512(11) 0.2621(8) 0.5433(5) 0.064(3) Uani 0.391(10) 1 d D U P B 2
F118 F 0.4142(5) 0.2264(11) 0.5638(4) 0.067(4) Uani 0.391(10) 1 d D U P B 2
F122 F 0.5633(11) -0.1796(4) 0.2185(9) 0.095(5) Uani 0.382(10) 1 d D U P C 2
F123 F 0.7157(8) -0.0700(10) 0.2465(11) 0.084(4) Uani 0.382(10) 1 d D U P C 2
F124 F 0.6307(14) -0.0681(10) 0.3353(4) 0.085(4) Uani 0.382(10) 1 d D U P C 2
C201 C 0.4725(3) 0.3123(3) 0.2161(3) 0.0202(8) Uani 1 1 d . . . . .
C202 C 0.4161(4) 0.3868(3) 0.2269(3) 0.0254(9) Uani 1 1 d . . . . .
H202 H 0.3779 0.3920 0.2680 0.030 Uiso 1 1 calc R U . . .
C203 C 0.4139(4) 0.4539(3) 0.1796(3) 0.0318(10) Uani 1 1 d D . . . .
C204 C 0.4686(5) 0.4498(3) 0.1197(3) 0.0334(10) Uani 1 1 d . . . . .
H204 H 0.4670 0.4958 0.0875 0.040 Uiso 1 1 calc R U . . .
C205 C 0.5259(4) 0.3768(3) 0.1078(3) 0.0285(10) Uani 1 1 d . . . . .
C206 C 0.5280(4) 0.3094(3) 0.1546(3) 0.0240(9) Uani 1 1 d . . . . .
H206 H 0.5678 0.2600 0.1449 0.029 Uiso 1 1 calc R U . . .
C207 C 0.3535(5) 0.5338(3) 0.1962(3) 0.0487(15) Uani 1 1 d D . . . .
C208 C 0.5831(5) 0.3703(4) 0.0412(4) 0.0409(12) Uani 1 1 d . . . . .
C209 C 0.6139(3) 0.2934(3) 0.3589(3) 0.0205(8) Uani 1 1 d . . . . .
C210 C 0.6194(4) 0.3717(3) 0.4264(3) 0.0234(9) Uani 1 1 d . . . . .
H210 H 0.5475 0.3897 0.4246 0.028 Uiso 1 1 calc R U . . .
C211 C 0.7255(4) 0.4238(3) 0.4955(3) 0.0286(10) Uani 1 1 d . . . . .
C212 C 0.8324(4) 0.4008(4) 0.5003(3) 0.0337(11) Uani 1 1 d . . . . .
H212 H 0.9050 0.4355 0.5482 0.040 Uiso 1 1 calc R U . . .
C213 C 0.8305(4) 0.3262(3) 0.4338(3) 0.0283(9) Uani 1 1 d . . . . .
C214 C 0.7239(4) 0.2739(3) 0.3643(3) 0.0234(9) Uani 1 1 d . . . . .
H214 H 0.7261 0.2235 0.3191 0.028 Uiso 1 1 calc R U . . .
C215 C 0.7234(5) 0.5059(4) 0.5647(4) 0.0472(14) Uani 1 1 d . . . . .
C216 C 0.9447(4) 0.3017(4) 0.4335(4) 0.0430(13) Uani 1 1 d . . . . .
C217 C 0.3740(4) 0.2198(3) 0.3095(3) 0.0213(8) Uani 1 1 d . . . . .
C218 C 0.2566(4) 0.1969(3) 0.2493(3) 0.0254(9) Uani 1 1 d . . . . .
H218 H 0.2439 0.1969 0.1909 0.031 Uiso 1 1 calc R U . . .
C219 C 0.1576(4) 0.1739(3) 0.2720(3) 0.0282(9) Uani 1 1 d . . . . .
C220 C 0.1717(4) 0.1749(3) 0.3564(3) 0.0268(9) Uani 1 1 d . . . . .
H220 H 0.1042 0.1597 0.3721 0.032 Uiso 1 1 calc R U . . .
C221 C 0.2873(4) 0.1988(3) 0.4176(3) 0.0235(9) Uani 1 1 d D . . . .
C222 C 0.3860(4) 0.2195(3) 0.3940(3) 0.0208(8) Uani 1 1 d . . . . .
H222 H 0.4642 0.2338 0.4372 0.025 Uiso 1 1 calc R U . . .
C223 C 0.0346(4) 0.1495(5) 0.2030(3) 0.0433(13) Uani 1 1 d . . . . .
C224 C 0.3061(3) 0.2014(3) 0.5094(3) 0.0333(10) Uani 1 1 d D . . . .
C225 C 0.4833(4) 0.1297(3) 0.2213(3) 0.0209(8) Uani 1 1 d . . . . .
C226 C 0.4100(4) 0.0910(3) 0.1325(3) 0.0228(8) Uani 1 1 d . . . . .
H226 H 0.3661 0.1303 0.1042 0.027 Uiso 1 1 calc R U . . .
C227 C 0.3992(4) -0.0025(3) 0.0846(3) 0.0283(9) Uani 1 1 d . . . . .
C228 C 0.4615(4) -0.0618(3) 0.1226(3) 0.0303(10) Uani 1 1 d . . . . .
H228 H 0.4546 -0.1257 0.0897 0.036 Uiso 1 1 calc R U . . .
C229 C 0.5346(4) -0.0259(3) 0.2102(3) 0.0294(10) Uani 1 1 d D . . . .
C230 C 0.5432(4) 0.0668(3) 0.2586(3) 0.0253(9) Uani 1 1 d . . . . .
H230 H 0.5915 0.0882 0.3191 0.030 Uiso 1 1 calc R U . . .
C231 C 0.3163(5) -0.0385(4) -0.0100(3) 0.0405(12) Uani 1 1 d . . . . .
C232 C 0.6072(5) -0.0873(3) 0.2514(3) 0.0466(14) Uani 1 1 d D . . . .
B200 B 0.4868(4) 0.2382(3) 0.2767(3) 0.0194(9) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.04248(12) 0.02925(11) 0.02770(11) 0.01227(7) 0.01387(8) 0.01362(8)
N1 0.035(2) 0.036(2) 0.035(2) 0.0153(18) 0.0148(18) 0.0116(18)
N2 0.037(2) 0.029(2) 0.035(2) 0.0123(17) 0.0174(18) 0.0105(17)
N3 0.047(2) 0.032(2) 0.029(2) 0.0141(17) 0.0075(19) 0.0037(18)
C1 0.125(6) 0.029(3) 0.035(3) 0.005(2) 0.029(4) 0.018(3)
C2 0.069(4) 0.047(3) 0.033(3) 0.013(3) -0.010(3) -0.005(3)
C3 0.077(5) 0.059(4) 0.047(4) 0.026(3) -0.008(3) 0.005(3)
C4 0.059(4) 0.057(4) 0.059(4) 0.037(3) 0.013(3) 0.023(3)
C5 0.053(3) 0.034(3) 0.043(3) 0.022(2) 0.019(3) 0.011(2)
C6 0.047(3) 0.065(4) 0.039(3) 0.025(3) 0.024(3) 0.016(3)
C7 0.078(5) 0.098(6) 0.047(4) 0.025(4) 0.036(4) 0.038(4)
C8 0.151(8) 0.075(5) 0.049(4) 0.020(4) 0.054(5) 0.058(5)
C9 0.0296(9) 0.0297(9) 0.0296(9) 0.0087(3) 0.0111(3) 0.0076(3)
C10 0.057(4) 0.043(3) 0.041(3) 0.000(2) 0.026(3) 0.014(3)
C11 0.052(3) 0.044(3) 0.031(3) -0.003(2) 0.017(3) 0.004(3)
C12 0.032(2) 0.032(3) 0.046(3) 0.014(2) 0.011(2) 0.011(2)
C13 0.037(3) 0.037(3) 0.053(3) 0.012(2) 0.010(2) 0.016(2)
C14 0.041(3) 0.042(3) 0.061(4) 0.022(3) 0.022(3) 0.010(2)
C15 0.046(3) 0.049(3) 0.052(4) 0.016(3) 0.004(3) 0.012(3)
C16 0.032(3) 0.055(3) 0.041(3) 0.020(3) 0.016(2) 0.014(2)
C17 0.033(3) 0.046(3) 0.032(3) 0.012(2) 0.003(2) -0.004(2)
C18 0.043(3) 0.066(4) 0.033(3) 0.020(3) 0.005(2) -0.010(3)
C19 0.077(5) 0.052(4) 0.039(3) 0.019(3) 0.002(3) -0.019(3)
C20 0.097(5) 0.038(3) 0.040(3) 0.020(3) 0.005(4) -0.002(3)
C21 0.071(4) 0.030(3) 0.034(3) 0.014(2) 0.008(3) 0.011(3)
F1 0.100(4) 0.084(3) 0.118(5) 0.064(3) 0.080(3) 0.073(3)
F2 0.146(6) 0.059(4) 0.084(4) -0.015(3) 0.009(4) 0.067(4)
F3 0.115(5) 0.080(4) 0.077(4) 0.058(3) 0.059(4) 0.075(4)
F4 0.091(3) 0.077(3) 0.0275(18) 0.0046(16) 0.0286(19) -0.009(2)
F5 0.063(2) 0.0442(17) 0.0507(19) 0.0248(15) 0.0337(17) 0.0074(15)
F6 0.124(3) 0.068(2) 0.096(3) 0.056(2) 0.093(3) 0.061(2)
F7 0.049(2) 0.096(3) 0.075(3) -0.044(2) 0.038(2) -0.011(2)
F8 0.139(4) 0.043(2) 0.097(3) 0.001(2) 0.054(3) 0.032(2)
F9 0.057(2) 0.086(3) 0.042(2) -0.0276(19) 0.0083(17) 0.000(2)
F10 0.0395(18) 0.071(2) 0.088(3) 0.031(2) 0.0317(19) 0.0328(17)
F11 0.046(2) 0.111(3) 0.107(3) 0.067(3) 0.053(2) 0.038(2)
F12 0.0320(18) 0.132(4) 0.064(3) -0.007(2) -0.0079(17) 0.035(2)
F13 0.0251(17) 0.162(4) 0.054(2) 0.037(3) 0.0052(16) -0.017(2)
F14 0.050(2) 0.092(3) 0.080(3) 0.020(2) -0.012(2) 0.035(2)
F15 0.0324(17) 0.110(3) 0.0335(18) -0.0060(19) -0.0006(14) 0.0059(18)
F16 0.087(5) 0.071(5) 0.024(3) 0.002(3) 0.011(3) -0.013(4)
F17 0.123(7) 0.093(5) 0.040(3) 0.040(3) 0.032(4) 0.058(5)
F18 0.037(3) 0.170(8) 0.043(4) 0.033(5) 0.027(3) 0.012(4)
F19 0.042(2) 0.131(4) 0.058(3) 0.022(3) -0.0117(18) -0.018(2)
F20 0.083(3) 0.055(2) 0.0274(17) 0.0093(15) 0.0050(16) 0.0209(18)
F21 0.133(4) 0.063(2) 0.038(2) -0.0171(17) -0.013(2) 0.058(3)
F22 0.082(5) 0.055(4) 0.077(5) 0.017(4) -0.022(4) 0.038(4)
F23 0.130(6) 0.074(5) 0.115(7) 0.075(5) 0.028(5) 0.038(5)
F24 0.143(7) 0.113(7) 0.057(4) 0.027(4) 0.032(5) 0.110(6)
F101 0.117(12) 0.053(9) 0.081(11) 0.036(8) 0.045(9) 0.057(9)
F102 0.099(11) 0.091(11) 0.102(12) 0.036(10) 0.038(10) 0.068(9)
F103 0.108(11) 0.061(10) 0.080(10) 0.027(8) 0.053(9) 0.066(9)
F116 0.110(8) 0.059(5) 0.039(5) 0.028(4) 0.034(5) -0.010(6)
F117 0.100(8) 0.087(7) 0.038(5) 0.027(5) 0.045(5) 0.059(6)
F118 0.028(4) 0.153(10) 0.023(4) 0.035(6) 0.011(3) 0.013(5)
F122 0.118(9) 0.028(5) 0.093(9) 0.016(5) -0.026(7) 0.030(5)
F123 0.062(6) 0.091(8) 0.119(9) 0.061(7) 0.023(6) 0.051(5)
F124 0.142(10) 0.083(7) 0.049(6) 0.035(5) 0.022(6) 0.081(7)
C201 0.0184(19) 0.0211(19) 0.019(2) 0.0060(15) 0.0043(16) 0.0043(15)
C202 0.033(2) 0.025(2) 0.022(2) 0.0087(17) 0.0106(18) 0.0121(18)
C203 0.040(3) 0.028(2) 0.029(2) 0.0120(19) 0.011(2) 0.016(2)
C204 0.051(3) 0.025(2) 0.028(2) 0.0135(19) 0.015(2) 0.010(2)
C205 0.041(3) 0.023(2) 0.025(2) 0.0103(17) 0.015(2) 0.0071(19)
C206 0.029(2) 0.021(2) 0.024(2) 0.0078(16) 0.0116(18) 0.0060(17)
C207 0.082(4) 0.039(3) 0.044(3) 0.023(3) 0.030(3) 0.038(3)
C208 0.062(3) 0.033(3) 0.039(3) 0.015(2) 0.031(3) 0.011(2)
C209 0.0186(19) 0.023(2) 0.022(2) 0.0119(16) 0.0066(16) 0.0056(16)
C210 0.023(2) 0.025(2) 0.026(2) 0.0079(17) 0.0117(17) 0.0068(17)
C211 0.028(2) 0.028(2) 0.027(2) 0.0033(18) 0.0131(19) 0.0027(18)
C212 0.020(2) 0.040(3) 0.030(3) 0.006(2) 0.0041(19) -0.0013(19)
C213 0.020(2) 0.037(2) 0.029(2) 0.0121(19) 0.0097(18) 0.0084(18)
C214 0.025(2) 0.026(2) 0.024(2) 0.0096(17) 0.0117(18) 0.0098(17)
C215 0.040(3) 0.043(3) 0.045(3) -0.010(2) 0.019(3) -0.002(2)
C216 0.026(2) 0.057(3) 0.044(3) 0.012(3) 0.010(2) 0.013(2)
C217 0.023(2) 0.0191(19) 0.023(2) 0.0076(16) 0.0076(17) 0.0080(16)
C218 0.024(2) 0.033(2) 0.020(2) 0.0090(17) 0.0071(17) 0.0099(18)
C219 0.018(2) 0.036(2) 0.027(2) 0.0087(19) 0.0050(18) 0.0063(18)
C220 0.019(2) 0.032(2) 0.029(2) 0.0070(18) 0.0105(18) 0.0055(17)
C221 0.027(2) 0.023(2) 0.023(2) 0.0082(17) 0.0104(18) 0.0088(17)
C222 0.0180(19) 0.022(2) 0.024(2) 0.0101(16) 0.0063(16) 0.0063(16)
C223 0.022(2) 0.069(4) 0.034(3) 0.013(3) 0.006(2) 0.010(2)
C224 0.030(2) 0.047(3) 0.030(3) 0.017(2) 0.015(2) 0.013(2)
C225 0.022(2) 0.024(2) 0.020(2) 0.0086(16) 0.0106(17) 0.0059(16)
C226 0.022(2) 0.021(2) 0.026(2) 0.0083(17) 0.0068(17) 0.0072(16)
C227 0.028(2) 0.028(2) 0.025(2) 0.0048(18) 0.0084(19) 0.0034(18)
C228 0.037(2) 0.022(2) 0.032(2) 0.0036(18) 0.013(2) 0.0116(19)
C229 0.038(3) 0.027(2) 0.034(3) 0.0161(19) 0.017(2) 0.0175(19)
C230 0.033(2) 0.025(2) 0.021(2) 0.0102(17) 0.0105(18) 0.0103(18)
C231 0.040(3) 0.035(3) 0.035(3) 0.003(2) 0.003(2) 0.010(2)
C232 0.068(4) 0.036(3) 0.038(3) 0.013(2) 0.013(3) 0.030(3)
B200 0.021(2) 0.020(2) 0.019(2) 0.0077(17) 0.0078(18) 0.0063(17)

_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
Ir1 N3 2.102(4) . ?
Ir1 C1 2.158(6) . ?
Ir1 C2 2.164(6) . ?
Ir1 C5 2.139(5) . ?
Ir1 C6 2.149(5) . ?
Ir1 C9 2.012(3) . ?
N1 C9 1.3523(10) . ?
N1 C10 1.394(6) . ?
N1 C16 1.485(6) . ?
N2 C9 1.3518(10) . ?
N2 C11 1.395(6) . ?
N2 C12 1.505(6) . ?
N3 C17 1.352(7) . ?
N3 C21 1.350(7) . ?
C1 C2 1.415(10) . ?
C1 C8 1.528(11) . ?
C2 C3 1.515(9) . ?
C3 C4 1.480(9) . ?
C4 C5 1.523(8) . ?
C5 C6 1.398(8) . ?
C6 C7 1.509(9) . ?
C7 C8 1.467(11) . ?
C10 C11 1.344(8) . ?
C12 C13 1.532(7) . ?
C12 C14 1.525(7) . ?
C12 C15 1.515(8) . ?
C16 C17 1.508(8) . ?
C17 C18 1.384(7) . ?
C18 C19 1.374(10) . ?
C19 C20 1.355(11) . ?
C20 C21 1.377(9) . ?
F1 C207 1.322(6) . ?
F2 C207 1.315(6) . ?
F3 C207 1.327(5) . ?
F4 C208 1.338(7) . ?
F5 C208 1.338(6) . ?
F6 C208 1.316(7) . ?
F7 C215 1.320(6) . ?
F8 C215 1.332(8) . ?
F9 C215 1.317(7) . ?
F10 C216 1.348(7) . ?
F11 C216 1.321(7) . ?
F12 C216 1.319(7) . ?
F13 C223 1.318(6) . ?
F14 C223 1.331(7) . ?
F15 C223 1.325(6) . ?
F16 C224 1.323(5) . ?
F17 C224 1.336(5) . ?
F18 C224 1.280(5) . ?
F19 C231 1.310(7) . ?
F20 C231 1.325(6) . ?
F21 C231 1.317(6) . ?
F22 C232 1.293(6) . ?
F23 C232 1.330(6) . ?
F24 C232 1.311(6) . ?
F101 C207 1.319(7) . ?
F102 C207 1.320(7) . ?
F103 C207 1.325(7) . ?
F116 C224 1.321(6) . ?
F117 C224 1.339(6) . ?
F118 C224 1.276(6) . ?
F122 C232 1.282(6) . ?
F123 C232 1.338(6) . ?
F124 C232 1.308(6) . ?
C201 C202 1.393(6) . ?
C201 C206 1.409(6) . ?
C201 B200 1.636(6) . ?
C202 C203 1.389(6) . ?
C203 C204 1.378(7) . ?
C203 C207 1.505(7) . ?
C204 C205 1.384(7) . ?
C205 C206 1.386(6) . ?
C205 C208 1.500(6) . ?
C209 C210 1.404(6) . ?
C209 C214 1.398(6) . ?
C209 B200 1.639(6) . ?
C210 C211 1.386(6) . ?
C211 C212 1.382(7) . ?
C211 C215 1.494(7) . ?
C212 C213 1.377(7) . ?
C213 C214 1.394(6) . ?
C213 C216 1.498(7) . ?
C217 C218 1.395(6) . ?
C217 C222 1.391(6) . ?
C217 B200 1.644(6) . ?
C218 C219 1.391(6) . ?
C219 C220 1.378(6) . ?
C219 C223 1.498(6) . ?
C220 C221 1.384(6) . ?
C221 C222 1.391(5) . ?
C221 C224 1.485(6) . ?
C225 C226 1.403(6) . ?
C225 C230 1.397(6) . ?
C225 B200 1.642(6) . ?
C226 C227 1.387(6) . ?
C227 C228 1.375(7) . ?
C227 C231 1.505(7) . ?
C228 C229 1.384(6) . ?
C229 C230 1.387(6) . ?
C229 C232 1.488(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
N3 Ir1 C1 92.8(2) . . ?
N3 Ir1 C2 91.3(2) . . ?
N3 Ir1 C5 154.9(2) . . ?
N3 Ir1 C6 166.8(2) . . ?
C1 Ir1 C2 38.2(3) . . ?
C5 Ir1 C1 96.1(2) . . ?
C5 Ir1 C2 81.5(2) . . ?
C5 Ir1 C6 38.0(2) . . ?
C6 Ir1 C1 80.1(3) . . ?
C6 Ir1 C2 89.9(2) . . ?
C9 Ir1 N3 81.23(15) . . ?
C9 Ir1 C1 170.4(2) . . ?
C9 Ir1 C2 148.6(2) . . ?
C9 Ir1 C5 92.43(18) . . ?
C9 Ir1 C6 104.18(19) . . ?
C9 N1 C10 114.2(4) . . ?
C9 N1 C16 121.5(4) . . ?
C10 N1 C16 123.2(4) . . ?
C9 N2 C11 112.9(4) . . ?
C9 N2 C12 125.7(4) . . ?
C11 N2 C12 121.4(4) . . ?
C17 N3 Ir1 118.1(3) . . ?
C21 N3 Ir1 123.5(4) . . ?
C21 N3 C17 118.3(5) . . ?
C2 C1 Ir1 71.1(3) . . ?
C2 C1 C8 126.3(6) . . ?
C8 C1 Ir1 109.5(5) . . ?
C1 C2 Ir1 70.6(3) . . ?
C1 C2 C3 121.0(7) . . ?
C3 C2 Ir1 111.7(4) . . ?
C4 C3 C2 114.4(5) . . ?
C3 C4 C5 113.8(5) . . ?
C4 C5 Ir1 109.9(4) . . ?
C6 C5 Ir1 71.3(3) . . ?
C6 C5 C4 124.5(5) . . ?
C5 C6 Ir1 70.6(3) . . ?
C5 C6 C7 123.7(6) . . ?
C7 C6 Ir1 114.3(5) . . ?
C8 C7 C6 112.6(6) . . ?
C7 C8 C1 114.5(6) . . ?
N1 C9 Ir1 114.3(2) . . ?
N2 C9 Ir1 144.0(3) . . ?
N2 C9 N1 101.6(3) . . ?
C11 C10 N1 104.6(4) . . ?
C10 C11 N2 106.6(4) . . ?
N2 C12 C13 107.8(4) . . ?
N2 C12 C14 109.0(4) . . ?
N2 C12 C15 110.0(4) . . ?
C14 C12 C13 112.4(5) . . ?
C15 C12 C13 107.6(4) . . ?
C15 C12 C14 110.0(5) . . ?
N1 C16 C17 107.5(4) . . ?
N3 C17 C16 115.6(4) . . ?
N3 C17 C18 121.1(6) . . ?
C18 C17 C16 123.2(6) . . ?
C19 C18 C17 119.5(7) . . ?
C20 C19 C18 119.6(6) . . ?
C19 C20 C21 119.3(6) . . ?
N3 C21 C20 122.1(6) . . ?
C202 C201 C206 115.9(4) . . ?
C202 C201 B200 123.1(4) . . ?
C206 C201 B200 120.7(4) . . ?
C203 C202 C201 122.0(4) . . ?
C202 C203 C207 119.0(4) . . ?
C204 C203 C202 121.1(4) . . ?
C204 C203 C207 119.8(4) . . ?
C203 C204 C205 118.2(4) . . ?
C204 C205 C206 121.0(4) . . ?
C204 C205 C208 118.5(4) . . ?
C206 C205 C208 120.5(4) . . ?
C205 C206 C201 121.8(4) . . ?
F1 C207 F3 104.9(4) . . ?
F1 C207 C203 112.7(4) . . ?
F2 C207 F1 106.9(5) . . ?
F2 C207 F3 107.2(4) . . ?
F2 C207 C203 111.7(4) . . ?
F3 C207 C203 112.9(4) . . ?
F101 C207 F102 106.8(7) . . ?
F101 C207 F103 106.0(7) . . ?
F101 C207 C203 112.8(6) . . ?
F102 C207 F103 105.8(7) . . ?
F102 C207 C203 112.7(6) . . ?
F103 C207 C203 112.2(6) . . ?
F4 C208 C205 111.4(5) . . ?
F5 C208 F4 105.1(4) . . ?
F5 C208 C205 111.9(4) . . ?
F6 C208 F4 107.6(5) . . ?
F6 C208 F5 106.5(5) . . ?
F6 C208 C205 113.8(4) . . ?
C210 C209 B200 120.1(4) . . ?
C214 C209 C210 115.3(4) . . ?
C214 C209 B200 124.3(4) . . ?
C211 C210 C209 122.5(4) . . ?
C210 C211 C215 119.1(4) . . ?
C212 C211 C210 120.8(4) . . ?
C212 C211 C215 120.1(4) . . ?
C213 C212 C211 118.1(4) . . ?
C212 C213 C214 121.2(4) . . ?
C212 C213 C216 120.3(4) . . ?
C214 C213 C216 118.5(4) . . ?
C213 C214 C209 122.0(4) . . ?
F7 C215 F8 106.2(5) . . ?
F7 C215 C211 113.2(4) . . ?
F8 C215 C211 110.9(5) . . ?
F9 C215 F7 107.5(5) . . ?
F9 C215 F8 104.5(5) . . ?
F9 C215 C211 113.8(5) . . ?
F10 C216 C213 112.0(4) . . ?
F11 C216 F10 105.0(5) . . ?
F11 C216 C213 112.6(5) . . ?
F12 C216 F10 105.1(5) . . ?
F12 C216 F11 108.2(5) . . ?
F12 C216 C213 113.4(5) . . ?
C218 C217 B200 119.7(4) . . ?
C222 C217 C218 115.8(4) . . ?
C222 C217 B200 124.4(4) . . ?
C219 C218 C217 122.3(4) . . ?
C218 C219 C223 118.7(4) . . ?
C220 C219 C218 120.8(4) . . ?
C220 C219 C223 120.4(4) . . ?
C219 C220 C221 118.0(4) . . ?
C220 C221 C222 120.8(4) . . ?
C220 C221 C224 119.5(3) . . ?
C222 C221 C224 119.7(4) . . ?
C217 C222 C221 122.3(4) . . ?
F13 C223 F14 106.9(5) . . ?
F13 C223 F15 106.5(5) . . ?
F13 C223 C219 113.4(5) . . ?
F14 C223 C219 111.9(5) . . ?
F15 C223 F14 104.9(5) . . ?
F15 C223 C219 112.5(4) . . ?
F16 C224 F17 102.0(5) . . ?
F16 C224 C221 112.9(4) . . ?
F17 C224 C221 112.2(4) . . ?
F18 C224 F16 106.5(5) . . ?
F18 C224 F17 105.8(5) . . ?
F18 C224 C221 116.1(4) . . ?
F116 C224 F117 101.8(5) . . ?
F116 C224 C221 112.3(4) . . ?
F117 C224 C221 111.6(4) . . ?
F118 C224 F116 107.2(5) . . ?
F118 C224 F117 105.5(5) . . ?
F118 C224 C221 117.1(4) . . ?
C226 C225 B200 120.6(4) . . ?
C230 C225 C226 115.3(4) . . ?
C230 C225 B200 123.9(4) . . ?
C227 C226 C225 122.4(4) . . ?
C226 C227 C231 118.8(4) . . ?
C228 C227 C226 120.9(4) . . ?
C228 C227 C231 120.4(4) . . ?
C227 C228 C229 118.1(4) . . ?
C228 C229 C230 121.0(4) . . ?
C228 C229 C232 118.8(4) . . ?
C230 C229 C232 120.2(4) . . ?
C229 C230 C225 122.2(4) . . ?
F19 C231 F20 104.5(5) . . ?
F19 C231 F21 109.0(5) . . ?
F19 C231 C227 111.7(5) . . ?
F20 C231 C227 112.5(4) . . ?
F21 C231 F20 105.6(5) . . ?
F21 C231 C227 112.9(4) . . ?
F22 C232 F23 105.2(5) . . ?
F22 C232 F24 107.2(5) . . ?
F22 C232 C229 115.6(4) . . ?
F23 C232 C229 111.7(5) . . ?
F24 C232 F23 103.2(5) . . ?
F24 C232 C229 112.9(4) . . ?
F122 C232 F123 105.0(6) . . ?
F122 C232 F124 106.9(6) . . ?
F122 C232 C229 116.1(5) . . ?
F123 C232 C229 111.4(5) . . ?
F124 C232 F123 103.7(6) . . ?
F124 C232 C229 112.8(5) . . ?
C201 B200 C209 103.9(3) . . ?
C201 B200 C217 111.5(3) . . ?
C201 B200 C225 111.3(3) . . ?
C209 B200 C217 111.6(3) . . ?
C209 B200 C225 113.9(3) . . ?
C225 B200 C217 104.8(3) . . ?

_shelx_res_file                  
;
TITL
CELL 0.71073 12.198457 14.575184 16.913045 102.4545 108.8342 99.8543
ZERR 2 0.000307 0.000413 0.000424 0.0023 0.0023 0.0023
LATT 1
 
SFAC C H B F Ir N
UNIT 106 82 2 48 2 6
DFIX 1.35 0.001 N1 C9 N2 C9
SADI 0.01 C207 F1 C207 F2 C207 F3 C207 F101 C207 F102 C207 F103
SADI 0.01 F1 F2 F2 F3 F3 F1 F101 F102 F102 F103 F103 F101
SADI 0.01 C203 F1 C203 F2 C203 F3 C203 F101 C203 F102 C203 F103
SADI 0.01 C224 F16 C224 F17 C224 F18 C224 F116 C224 F117 C224 F118
SADI 0.01 F16 F17 F17 F18 F18 F16 F116 F117 F117 F118 F118 F116
SADI 0.01 C221 F16 C221 F17 C221 F18 C221 F116 C221 F117 C221 F118
SADI 0.01 C232 F22 C232 F23 C232 F24 C232 F122 C232 F123 C232 F124
SADI 0.01 F22 F23 F23 F24 F24 F22 F122 F123 F123 F124 F124 F122
SADI 0.01 C229 F22 C229 F23 C229 F24 C229 F122 C229 F123 C229 F124
FLAT 0.001 N1 N2 C9 C10 C11
SIMU 0.01 0.02 1.7 $F
ISOR 0.01 0.02 $F
ISOR 0.0001 0.0002 C9
 
L.S. 5
PLAN  20
TEMP -123(2)
fmap 2
acta 52.744
more -3
SHEL 7 0.8
REM <HKL>/Users/adrian/Desktop/0007abc12_james_[Ir(COD)(py-NHC-tBu)][BArF4]/00
REM 07abc12.hkl</HKL>
 
WGHT    0.052100    7.327400
FVAR       2.93739   0.60903   0.61778   0.85092
IR1   5   -0.006766   -0.278455    0.174482    11.00000    0.04248    0.02925 =
         0.02770    0.01227    0.01387    0.01362
N1    6   -0.038514   -0.184340    0.328617    11.00000    0.03531    0.03642 =
         0.03489    0.01525    0.01483    0.01156
N2    6    0.148991   -0.145547    0.370736    11.00000    0.03738    0.02868 =
         0.03512    0.01233    0.01736    0.01048
N3    6   -0.094267   -0.378718    0.221441    11.00000    0.04654    0.03198 =
         0.02923    0.01405    0.00747    0.00368
C1    1   -0.057327   -0.382966    0.048771    11.00000    0.12470    0.02928 =
         0.03476    0.00470    0.02927    0.01814
AFIX  13
H1    2   -0.080322   -0.452155    0.048884    11.00000   -1.20000
AFIX   0
C2    1   -0.148756   -0.334367    0.046506    11.00000    0.06875    0.04708 =
         0.03272    0.01324   -0.00997   -0.00450
AFIX  13
H2    2   -0.225350   -0.374809    0.044200    11.00000   -1.20000
AFIX   0
C3    1   -0.162599   -0.256490    0.000161    11.00000    0.07722    0.05898 =
         0.04651    0.02591   -0.00754    0.00454
AFIX  23
H3A   2   -0.135260   -0.271686   -0.049119    11.00000   -1.20000
H3B   2   -0.248798   -0.258728   -0.024584    11.00000   -1.20000
AFIX   0
C4    1   -0.095413   -0.156524    0.056399    11.00000    0.05874    0.05651 =
         0.05924    0.03743    0.01259    0.02271
AFIX  23
H4A   2   -0.148504   -0.126506    0.081203    11.00000   -1.20000
H4B   2   -0.073605   -0.117525    0.019916    11.00000   -1.20000
AFIX   0
C5    1    0.018302   -0.151917    0.130920    11.00000    0.05315    0.03428 =
         0.04342    0.02217    0.01916    0.01053
AFIX  13
H5    2    0.051071   -0.089040    0.178743    11.00000   -1.20000
AFIX   0
C6    1    0.104456   -0.200848    0.121552    11.00000    0.04736    0.06496 =
         0.03937    0.02469    0.02372    0.01623
AFIX  13
H6    2    0.187513   -0.166707    0.164692    11.00000   -1.20000
AFIX   0
C7    1    0.100593   -0.258481    0.034663    11.00000    0.07790    0.09834 =
         0.04749    0.02519    0.03572    0.03773
AFIX  23
H7A   2    0.058311   -0.230856   -0.011318    11.00000   -1.20000
H7B   2    0.183614   -0.252125    0.036631    11.00000   -1.20000
AFIX   0
C8    1    0.039943   -0.361987    0.011625    11.00000    0.15076    0.07486 =
         0.04905    0.01955    0.05390    0.05794
AFIX  23
H8A   2    0.100767   -0.397188    0.032815    11.00000   -1.20000
H8B   2    0.003223   -0.388164   -0.052785    11.00000   -1.20000
AFIX   0
C9    1    0.050475   -0.198436    0.299959    11.00000    0.02962    0.02971 =
         0.02960    0.00875    0.01107    0.00760
C10   1    0.001239   -0.124920    0.414180    11.00000    0.05722    0.04329 =
         0.04127   -0.00028    0.02598    0.01401
AFIX  43
H10   2   -0.046110   -0.106000    0.446531    11.00000   -1.20000
AFIX   0
C11   1    0.121425   -0.100340    0.440744    11.00000    0.05230    0.04370 =
         0.03148   -0.00258    0.01662    0.00382
AFIX  43
H11   2    0.176843   -0.060020    0.496377    11.00000   -1.20000
AFIX   0
C12   1    0.276933   -0.137851    0.378605    11.00000    0.03176    0.03242 =
         0.04596    0.01438    0.01147    0.01068
C13   1    0.282870   -0.236972    0.329039    11.00000    0.03652    0.03666 =
         0.05346    0.01219    0.01017    0.01607
AFIX 137
H13A  2    0.364892   -0.233318    0.331417    11.00000   -1.50000
H13B  2    0.227873   -0.254654    0.268029    11.00000   -1.50000
H13C  2    0.259642   -0.286340    0.355970    11.00000   -1.50000
AFIX   0
C14   1    0.316365   -0.056526    0.342226    11.00000    0.04149    0.04224 =
         0.06063    0.02214    0.02154    0.00964
AFIX 137
H14A  2    0.262312   -0.069954    0.281477    11.00000   -1.50000
H14B  2    0.398434   -0.052943    0.344743    11.00000   -1.50000
H14C  2    0.313689    0.005584    0.377079    11.00000   -1.50000
AFIX   0
C15   1    0.357312   -0.116347    0.473413    11.00000    0.04575    0.04879 =
         0.05244    0.01640    0.00399    0.01191
AFIX 137
H15A  2    0.439452   -0.115821    0.477595    11.00000   -1.50000
H15B  2    0.328101   -0.166655    0.497355    11.00000   -1.50000
H15C  2    0.356395   -0.052649    0.506637    11.00000   -1.50000
AFIX   0
C16   1   -0.164388   -0.243246    0.278830    11.00000    0.03238    0.05523 =
         0.04119    0.01997    0.01629    0.01368
AFIX  23
H16A  2   -0.196438   -0.229459    0.222154    11.00000   -1.20000
H16B  2   -0.215441   -0.227231    0.312174    11.00000   -1.20000
AFIX   0
C17   1   -0.164124   -0.348955    0.264242    11.00000    0.03340    0.04572 =
         0.03169    0.01243    0.00259   -0.00360
C18   1   -0.224632   -0.411305    0.296575    11.00000    0.04269    0.06565 =
         0.03276    0.01955    0.00495   -0.01013
AFIX  43
H18   2   -0.275498   -0.390128    0.324853    11.00000   -1.20000
AFIX   0
C19   1   -0.210575   -0.504106    0.287462    11.00000    0.07718    0.05220 =
         0.03874    0.01891    0.00231   -0.01922
AFIX  43
H19   2   -0.252481   -0.547812    0.308726    11.00000   -1.20000
AFIX   0
C20   1   -0.136531   -0.532835    0.247940    11.00000    0.09691    0.03815 =
         0.04046    0.01981    0.00500   -0.00228
AFIX  43
H20   2   -0.123677   -0.595930    0.243248    11.00000   -1.20000
AFIX   0
C21   1   -0.080104   -0.469607    0.214642    11.00000    0.07062    0.03033 =
         0.03422    0.01409    0.00844    0.01083
AFIX  43
H21   2   -0.029582   -0.490624    0.185962    11.00000   -1.20000
AFIX   0
 
PART 1
F1    4    0.248300    0.501950    0.200998    41.00000    0.10004    0.08383 =
         0.11758    0.06443    0.07997    0.07271
F2    4    0.419307    0.601935    0.269903    41.00000    0.14604    0.05877 =
         0.08383   -0.01505    0.00939    0.06667
F3    4    0.330520    0.577043    0.133437    41.00000    0.11472    0.07982 =
         0.07724    0.05804    0.05854    0.07548
PART 0
F4    4    0.500665    0.340055   -0.040123    11.00000    0.09058    0.07721 =
         0.02745    0.00463    0.02861   -0.00947
F5    4    0.649142    0.457093    0.048063    11.00000    0.06288    0.04423 =
         0.05068    0.02482    0.03371    0.00736
F6    4    0.654438    0.311659    0.046437    11.00000    0.12408    0.06763 =
         0.09553    0.05591    0.09333    0.06145
F7    4    0.624026    0.490420    0.581003    11.00000    0.04871    0.09561 =
         0.07495   -0.04414    0.03788   -0.01072
F8    4    0.730925    0.587703    0.541406    11.00000    0.13881    0.04304 =
         0.09697    0.00075    0.05381    0.03248
F9    4    0.814417    0.528004    0.639578    11.00000    0.05699    0.08633 =
         0.04204   -0.02763    0.00829    0.00043
F10   4    0.931630    0.204785    0.410198    11.00000    0.03953    0.07103 =
         0.08810    0.03109    0.03165    0.03276
F11   4    0.982372    0.333045    0.376700    11.00000    0.04593    0.11111 =
         0.10692    0.06659    0.05317    0.03766
F12   4    1.033049    0.335297    0.510678    11.00000    0.03203    0.13199 =
         0.06376   -0.00666   -0.00790    0.03499
F13   4   -0.049306    0.099064    0.221652    11.00000    0.02508    0.16176 =
         0.05361    0.03717    0.00521   -0.01681
F14   4    0.001599    0.228928    0.189360    11.00000    0.04989    0.09156 =
         0.08010    0.01969   -0.01152    0.03527
F15   4    0.027903    0.098146    0.125942    11.00000    0.03244    0.11042 =
         0.03350   -0.00596   -0.00060    0.00590
PART 1
F16   4    0.387098    0.280261    0.566768    21.00000    0.08715    0.07054 =
         0.02378    0.00166    0.01061   -0.01345
F17   4    0.353334    0.130328    0.531990    21.00000    0.12251    0.09333 =
         0.03951    0.04037    0.03215    0.05801
F18   4    0.212630    0.195021    0.529008    21.00000    0.03730    0.17043 =
         0.04254    0.03311    0.02705    0.01200
PART 0
F19   4    0.203669   -0.062737   -0.018677    11.00000    0.04239    0.13082 =
         0.05759    0.02207   -0.01172   -0.01770
F20   4    0.322397    0.029030   -0.050855    11.00000    0.08346    0.05462 =
         0.02741    0.00934    0.00502    0.02088
F21   4    0.340311   -0.112846   -0.054938    11.00000    0.13277    0.06322 =
         0.03765   -0.01714   -0.01336    0.05793
PART 1
F22   4    0.698401   -0.041342    0.322743    31.00000    0.08187    0.05517 =
         0.07671    0.01676   -0.02188    0.03825
F23   4    0.542018   -0.154188    0.272191    31.00000    0.13018    0.07448 =
         0.11464    0.07452    0.02768    0.03818
F24   4    0.646829   -0.139229    0.198491    31.00000    0.14332    0.11284 =
         0.05667    0.02662    0.03194    0.10970
PART 0
PART 2
F101  4    0.392792    0.610009    0.173224   -41.00000    0.11732    0.05278 =
         0.08055    0.03650    0.04519    0.05679
F102  4    0.236071    0.505053    0.154212   -41.00000    0.09854    0.09149 =
         0.10231    0.03574    0.03816    0.06840
F103  4    0.371033    0.566931    0.279899   -41.00000    0.10831    0.06075 =
         0.07996    0.02666    0.05281    0.06618
F116  4    0.253456    0.117631    0.515619   -21.00000    0.10961    0.05859 =
         0.03864    0.02820    0.03386   -0.01006
F117  4    0.251169    0.262133    0.543322   -21.00000    0.10047    0.08713 =
         0.03845    0.02736    0.04455    0.05943
F118  4    0.414249    0.226361    0.563752   -21.00000    0.02796    0.15298 =
         0.02317    0.03543    0.01126    0.01265
F122  4    0.563306   -0.179590    0.218497   -31.00000    0.11766    0.02757 =
         0.09332    0.01601   -0.02577    0.02989
F123  4    0.715724   -0.070046    0.246468   -31.00000    0.06153    0.09136 =
         0.11883    0.06112    0.02330    0.05127
F124  4    0.630680   -0.068073    0.335290   -31.00000    0.14203    0.08331 =
         0.04866    0.03547    0.02176    0.08081
PART 0
C201  1    0.472541    0.312268    0.216073    11.00000    0.01841    0.02115 =
         0.01874    0.00597    0.00430    0.00429
C202  1    0.416095    0.386849    0.226938    11.00000    0.03255    0.02492 =
         0.02189    0.00873    0.01061    0.01213
AFIX  43
H202  2    0.377915    0.391990    0.267976    11.00000   -1.20000
AFIX   0
C203  1    0.413922    0.453938    0.179603    11.00000    0.04050    0.02840 =
         0.02934    0.01197    0.01072    0.01623
C204  1    0.468621    0.449804    0.119713    11.00000    0.05056    0.02503 =
         0.02753    0.01350    0.01454    0.01018
AFIX  43
H204  2    0.467041    0.495817    0.087488    11.00000   -1.20000
AFIX   0
C205  1    0.525909    0.376793    0.107801    11.00000    0.04072    0.02343 =
         0.02470    0.01026    0.01496    0.00712
C206  1    0.527968    0.309423    0.154593    11.00000    0.02915    0.02071 =
         0.02386    0.00780    0.01155    0.00601
AFIX  43
H206  2    0.567834    0.259999    0.144942    11.00000   -1.20000
AFIX   0
C207  1    0.353492    0.533808    0.196238    11.00000    0.08217    0.03870 =
         0.04401    0.02251    0.02959    0.03772
C208  1    0.583138    0.370290    0.041202    11.00000    0.06215    0.03343 =
         0.03851    0.01523    0.03109    0.01113
C209  1    0.613948    0.293418    0.358945    11.00000    0.01855    0.02308 =
         0.02176    0.01188    0.00656    0.00558
C210  1    0.619377    0.371731    0.426393    11.00000    0.02262    0.02471 =
         0.02557    0.00792    0.01168    0.00680
AFIX  43
H210  2    0.547550    0.389730    0.424616    11.00000   -1.20000
AFIX   0
C211  1    0.725544    0.423784    0.495475    11.00000    0.02842    0.02835 =
         0.02704    0.00328    0.01312    0.00271
C212  1    0.832393    0.400792    0.500349    11.00000    0.02040    0.04008 =
         0.03040    0.00570    0.00409   -0.00131
AFIX  43
H212  2    0.905014    0.435451    0.548200    11.00000   -1.20000
AFIX   0
C213  1    0.830527    0.326190    0.433833    11.00000    0.02048    0.03681 =
         0.02934    0.01205    0.00965    0.00837
C214  1    0.723944    0.273904    0.364263    11.00000    0.02485    0.02606 =
         0.02388    0.00962    0.01170    0.00984
AFIX  43
H214  2    0.726123    0.223468    0.319083    11.00000   -1.20000
AFIX   0
C215  1    0.723362    0.505909    0.564738    11.00000    0.03974    0.04265 =
         0.04491   -0.00957    0.01855   -0.00191
C216  1    0.944748    0.301664    0.433509    11.00000    0.02587    0.05680 =
         0.04367    0.01236    0.00992    0.01278
C217  1    0.374025    0.219839    0.309522    11.00000    0.02304    0.01912 =
         0.02268    0.00760    0.00765    0.00803
C218  1    0.256604    0.196879    0.249337    11.00000    0.02407    0.03312 =
         0.01991    0.00904    0.00711    0.00994
AFIX  43
H218  2    0.243901    0.196942    0.190897    11.00000   -1.20000
AFIX   0
C219  1    0.157555    0.173910    0.271957    11.00000    0.01839    0.03614 =
         0.02692    0.00868    0.00504    0.00628
C220  1    0.171741    0.174929    0.356388    11.00000    0.01890    0.03212 =
         0.02917    0.00704    0.01047    0.00553
AFIX  43
H220  2    0.104203    0.159715    0.372085    11.00000   -1.20000
AFIX   0
C221  1    0.287289    0.198772    0.417590    11.00000    0.02688    0.02275 =
         0.02327    0.00818    0.01041    0.00879
C222  1    0.385950    0.219461    0.394033    11.00000    0.01798    0.02180 =
         0.02368    0.01009    0.00626    0.00634
AFIX  43
H222  2    0.464156    0.233823    0.437164    11.00000   -1.20000
AFIX   0
C223  1    0.034572    0.149467    0.203020    11.00000    0.02241    0.06868 =
         0.03353    0.01271    0.00604    0.00987
C224  1    0.306052    0.201380    0.509365    11.00000    0.02992    0.04743 =
         0.02983    0.01698    0.01512    0.01296
C225  1    0.483340    0.129655    0.221289    11.00000    0.02208    0.02359 =
         0.02030    0.00865    0.01059    0.00587
C226  1    0.409986    0.091021    0.132495    11.00000    0.02171    0.02089 =
         0.02553    0.00831    0.00679    0.00722
AFIX  43
H226  2    0.366108    0.130340    0.104154    11.00000   -1.20000
AFIX   0
C227  1    0.399155   -0.002455    0.084557    11.00000    0.02816    0.02782 =
         0.02482    0.00479    0.00842    0.00345
C228  1    0.461516   -0.061846    0.122611    11.00000    0.03739    0.02180 =
         0.03157    0.00364    0.01323    0.01165
AFIX  43
H228  2    0.454624   -0.125709    0.089729    11.00000   -1.20000
AFIX   0
C229  1    0.534607   -0.025906    0.210189    11.00000    0.03816    0.02666 =
         0.03353    0.01606    0.01709    0.01752
C230  1    0.543236    0.066780    0.258576    11.00000    0.03303    0.02518 =
         0.02093    0.01023    0.01049    0.01033
AFIX  43
H230  2    0.591507    0.088229    0.319116    11.00000   -1.20000
AFIX   0
C231  1    0.316324   -0.038533   -0.009956    11.00000    0.03966    0.03502 =
         0.03488    0.00276    0.00308    0.01034
C232  1    0.607178   -0.087335    0.251412    11.00000    0.06820    0.03635 =
         0.03779    0.01339    0.01279    0.03040
B200  3    0.486780    0.238177    0.276728    11.00000    0.02086    0.02028 =
         0.01880    0.00769    0.00784    0.00632
HKLF 4
 
REM
REM R1 =  0.0443 for    9819 Fo > 4sig(Fo)  and  0.0508 for all   10965 data
REM    826 parameters refined using    451 restraints
 
END  
     
WGHT      0.0521      7.3228 

REM Highest difference peak  5.601,  deepest hole -1.075,  1-sigma level  0.113
Q1    1   0.0589 -0.2396  0.2803  11.00000  0.05    5.60
Q2    1   0.0572 -0.1687  0.3161  11.00000  0.05    1.17
Q3    1  -0.0544 -0.3268  0.1473  11.00000  0.05    1.09
Q4    1  -0.0181 -0.3364  0.1475  11.00000  0.05    1.07
Q5    1   1.0443  0.3943  0.4900  11.00000  0.05    0.76
Q6    1  -0.0645 -0.1810  0.3326  11.00000  0.05    0.74
Q7    1  -0.0407 -0.1962  0.3670  11.00000  0.05    0.74
Q8    1   0.5626 -0.1060  0.3195  11.00000  0.05    0.71
Q9    1  -0.0908 -0.3276  0.0565  11.00000  0.05    0.69
Q10   1  -0.0499 -0.3621 -0.0290  11.00000  0.05    0.63
Q11   1   0.4575  0.6314  0.2197  11.00000  0.05    0.63
Q12   1   0.5973 -0.1699  0.1923  11.00000  0.05    0.63
Q13   1   0.9686  0.2474  0.4602  11.00000  0.05    0.62
Q14   1   0.2278 -0.1251 -0.0144  11.00000  0.05    0.62
Q15   1   0.7166 -0.0943  0.2202  11.00000  0.05    0.60
Q16   1   0.4065  0.1668  0.5459  11.00000  0.05    0.59
Q17   1  -0.1009 -0.2600  0.1846  11.00000  0.05    0.58
Q18   1   0.1756 -0.1265  0.3782  11.00000  0.05    0.55
Q19   1   0.4049  0.2640  0.5566  11.00000  0.05    0.55
Q20   1   0.6448  0.5539  0.5326  11.00000  0.05    0.53

REM The information below was added by Olex2.
REM
REM R1 = 0.0443 for 9819 Fo > 4sig(Fo) and 0.0508 for all 31827 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 5.60, deepest hole -1.08
REM Mean Shift 0, Max Shift 0.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0508
REM R1_gt = 0.0443
REM wR_ref = 0.1107
REM GOOF = 1.040
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 31827
REM Reflections_gt = 9819
REM Parameters = n/a
REM Hole = -1.08
REM Peak = 5.60
REM Flack = n/a

;
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
1 -1 -1 0.1026 0.9985 -0.9983 -0.9982 -0.0422 0.0440 0.0509
13 11 -9 0.1576 12.9767 10.9755 -8.9796 0.3887 -0.3041 0.8845
-16 7 0 0.0859 -15.9751 6.9883 -0.0015 -0.2948 -0.5806 -0.7406
-16 -2 15 0.1710 -15.9728 -1.9918 14.9695 0.0575 -0.0188 -1.0033
3 17 3 0.1368 2.9928 16.9668 2.9977 0.7682 -0.5606 0.3092
-1 -19 0 0.1014 -0.9955 -18.9627 -0.0032 -0.6393 0.7193 -0.2617
16 2 -14 0.1411 15.9728 1.9919 -13.9713 -0.0148 0.0329 0.9924
0 18 -16 0.0706 -0.0038 17.9623 -15.9677 -0.1074 -0.9258 0.3734
4 -5 20 0.0787 3.9956 -4.9877 19.9631 0.8229 0.5542 -0.0682
-1 1 0 0.0636 -0.9985 0.9982 0.0000 -0.0005 -0.0582 -0.0401
-1 1 -22 0.0923 -1.0000 0.9948 -21.9596 -0.9388 -0.3691 0.1990

loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_scale_group_code
0 0 3 123764 2659.82 6
0 0 3 123855 2667.49 7
0 0 4 46199.4 1382.77 6
0 0 4 44462.2 1371.63 7
0 0 5 150567 3405.46 6
0 0 5 144078 3386.33 7
0 0 6 72056.6 2156.16 6
0 0 7 467.695 226.842 6
0 0 8 51376.4 1943.96 6
0 0 9 64688.3 2344.93 6
0 0 10 7676.53 780.114 6
0 0 -10 7979.27 816.79 7
0 0 -11 8333.79 894.197 7
0 0 -12 2624.39 527.605 7
0 0 -13 24051.4 1372.05 2
0 0 -13 26342.2 797.273 3
0 0 -13 25517.1 1720.73 7
0 0 -14 8746.82 1041.88 7
0 0 -14 9274.69 865.988 2
0 0 -15 22253.6 1744.44 7
0 0 -15 21475.6 1369.47 2
0 0 -16 3952.67 764.92 7
0 0 -16 5254.72 663.548 2
0 0 -17 18494.2 1733.78 7
0 0 -17 17730.2 1318.62 2
0 0 -18 9470.46 1264.61 7
0 0 -18 9931.98 1014.37 2
0 0 -19 1204.77 583.376 7
0 0 -20 9551.29 1364.06 7
0 1 -20 1640.76 713.228 7
0 1 -19 10489.8 1388.15 7
0 1 -18 11456.8 1436.86 7
0 1 -17 256.528 390.552 7
0 1 -17 363.048 283.726 2
0 1 -16 16421.4 1151.58 2
0 1 -16 17754.5 1607.33 7
0 1 -15 52938.5 2120.36 2
0 1 -15 53531.8 2726.66 7
0 1 -14 991.978 269.004 2
0 1 -14 651.456 356.919 7
0 1 -13 26229.4 1729.39 7
0 1 -13 27813.1 1371.26 2
0 1 -12 12616.2 859.522 2
0 1 -12 11215 1077.62 7
0 1 -11 871.104 223.84 2
0 1 -11 870.963 383.168 7
0 1 -10 88290.9 2497.46 2
0 -1 10 93646.6 3003.56 6
0 -1 9 40575.3 1747.3 6
0 -1 8 2223.6 377.95 6
0 -1 7 290737 6181.48 6
0 -1 6 8760.38 612.082 6
0 -1 5 2274.88 291.321 6
0 -1 4 19099.2 781.283 6
0 1 -3 104160 2308.74 4
0 -1 3 102745 2239.89 6
0 1 2 105618 2069.28 5
0 1 3 5996.08 276.678 5
0 1 3 6174.5 395.886 7
0 1 4 50854.9 1144.36 5
0 1 4 51639.6 1514.17 7
0 1 5 72305.9 2050.54 7
0 1 5 72195 1522.32 5
0 1 6 14509.1 854.129 7
0 1 6 14243.2 470.287 5
0 1 7 175923 4182.84 6
0 1 7 177268 4150.67 7
0 -1 -8 61491.8 2215.8 7
0 1 8 63725.8 2245.44 7
0 1 8 63694.8 2257.1 6
0 1 9 3776.76 544.498 6
0 -1 -9 2916.58 471.913 7
0 -1 -10 66595.2 2561.96 7
0 -1 -11 12790.8 1088.06 7
0 -1 -12 5541.44 773.79 7
0 -1 -13 60580.2 2742.67 7
0 -1 -14 2716.61 637.556 7
0 -1 -14 1908.25 473.807 2
0 -1 -15 702 362.602 2
0 -1 -15 18.5296 293.404 7
0 -1 -16 13040.6 1158.7 2
0 -1 -16 15345 1515.5 7
0 -1 -17 3372.29 788.601 7
0 -1 -17 3161.97 592.236 2
0 -1 -18 3616.75 891.983 7
0 -1 -18 2465.5 555.063 2
0 -1 -19 12804.2 1530.96 7
0 -1 -20 488.372 437.745 7
0 2 -20 11818.9 1518.23 7
0 2 -19 1575.84 645.452 7
0 2 -18 1276.7 551.981 7
0 2 -17 20453.2 1204.07 2
0 2 -17 19150.9 1721.76 7
0 2 -16 1379.27 330.297 2
0 2 -16 964.369 505.901 7
0 2 -15 12081 1269.18 7
0 2 -15 14943.1 966.831 2
0 2 -14 30244.2 1934.24 7
0 2 -14 27960.9 1314.62 2
0 2 -13 6098.5 572.696 2
0 2 -13 6821.59 870.145 7
0 2 -12 19412.2 1382.33 7
0 2 -12 18430.6 959.338 2
0 2 -11 62662.3 2546.02 7
0 -2 11 61654.5 2404.82 6
0 2 -11 64733.9 2524.76 4
0 2 -11 59089.6 1869.05 2
0 2 -10 227.08 175.295 4
0 -2 10 433.032 238.379 6
0 -2 9 57851.3 2119.25 6
0 2 -9 58904.3 1670.19 2
0 2 -9 61686.4 2267.24 4
0 2 -8 234342 5401.33 4
0 2 -8 227919 4576.54 2
0 -2 8 229146 5220.96 6
0 2 -7 13236.6 556.235 2
0 2 -7 11443.3 381.862 5
0 -2 7 12711 792.557 6
0 2 -7 12128.8 827.129 4
0 -2 6 42252.9 1461.92 6
0 2 -6 44908.4 1582 4
0 2 -6 41168.8 996.953 5
0 2 -6 43270.4 1079.88 2
0 2 -5 96975.2 2508.26 4
0 -2 5 95207.3 2378.84 6
0 2 -4 18502.4 817.631 4
0 -2 4 18189.9 741.294 6
0 -2 3 18559.2 665.344 6
0 2 -3 19467.7 763.505 4
0 -2 2 296706 5417.19 6
0 -2 1 14934.2 472.412 6
0 -2 0 242390 4443.57 8
0 -2 -1 2157.82 177.554 8
0 2 2 45818.7 1210.48 7
0 -2 -2 46049.1 1210.72 7
0 -2 -3 270549 5299.84 7
0 2 3 268375 5295.68 7
0 2 3 275895 5159.47 5
0 -2 -4 18763.8 856.87 7
0 2 4 21265.4 737.333 5
0 2 4 20303.3 884.755 7
0 2 5 52672 1335.89 5
0 2 5 48661.9 1628.05 7
0 -2 -5 48623.2 1630.26 7
0 -2 -6 171383 4030.8 7
0 2 6 165400 3389.47 5
0 2 6 170544 4015.47 7
0 2 7 28770.2 904.387 5
0 2 7 30966.8 1390.06 7
0 -2 -7 28823.7 1351.28 7
0 -2 -8 614.312 242.607 7
0 2 8 772.847 246.793 7
0 2 8 679.495 125.892 5
0 2 9 92463.2 3037.27 6
0 2 9 88355 1977.64 5
0 2 9 95976 3021.23 7
0 -2 -9 87728.3 2935.52 7
0 -2 -10 1732.12 426.506 7
0 -2 -11 31173.6 1764.32 7
0 -2 -12 31280.7 1856.06 7
0 -2 -13 1875.47 516.204 7
0 -2 -14 18382.7 1537.02 7
0 -2 -15 17073.1 1542.35 7
0 -2 -15 17027.5 1371.44 2
0 -2 -16 39.375 286.586 2
0 -2 -16 131.101 433.816 7
0 -2 -17 5362.5 787.135 2
0 -2 -17 5792.8 1019.77 7
0 -2 -18 11112.2 1193.45 2
0 -2 -18 7775.89 1221.97 7
0 -2 -19 -74.8177 486.25 7
0 3 -20 3279.27 809.306 7
0 3 -19 13477.9 1558.18 7
0 3 -18 29754.4 2237.12 7
0 3 -17 673.809 472.381 7
0 3 -16 19427.2 1664.45 7
0 3 -15 58201.5 2871.19 7
0 3 -14 -26.1581 303.206 7
0 3 -13 25321.1 1698.05 7
0 3 -12 59391.7 2590.45 7
0 3 -11 212.628 199.32 4
0 -3 11 117.545 187.694 6
0 3 -11 411.608 294.181 7
0 3 -10 68789.8 2570.16 4
0 -3 10 67441 2396.34 6
0 -3 9 32942.7 1504.74 6
0 3 -9 37326 1710.36 4
0 3 -9 34389.5 1557.14 6
0 3 -9 35067.5 913.102 5
0 3 -8 360.625 241.069 6
0 3 -8 125.238 182.384 4
0 3 -8 420.606 108.319 5
0 -3 8 670.508 224.812 6
0 -3 7 101119 2726.05 6
0 3 -7 103343 2232.35 5
0 3 -7 101371 2906.3 4
0 3 -7 99024.2 2733.94 6
0 3 -6 46985.2 1549.34 6
0 3 -6 47470.6 1693.51 4
0 -3 6 46495.6 1537.08 6
0 3 -5 361.195 183.826 4
0 -3 5 480.029 162.604 6
0 -3 4 49244.6 1401.03 6
0 3 -4 52128.3 1597.11 4
0 -3 3 1168.95 178.098 6
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10 3 -21 5008.48 990.284 7
10 3 -20 5169.21 947.745 7
10 3 -19 1351.25 631.34 7
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10 3 -18 3028.41 699.002 7
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10 3 -17 7631.61 1004.72 7
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10 3 -16 7456.14 964.19 7
-10 -3 16 7840.52 724.708 6
-10 -3 15 10826.9 1114.92 5
-10 -3 15 11446.3 820.656 6
-10 -3 14 3699.83 697.185 8
-10 -3 14 4194.9 704.4 5
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-10 -3 13 9677.37 1027.55 8
-10 -3 13 11368 1163.96 5
-10 -3 13 10708.8 779.535 4
-10 -3 13 10908.3 705.935 6
-10 -3 12 23324.7 1518.89 8
-10 -3 12 20577.5 1578.26 5
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-10 -3 11 5848 839.766 5
-10 -3 11 5584.94 661.912 7
-10 -3 11 6648.75 493.985 6
-10 -3 11 5395.28 556.063 4
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-10 -3 10 10242.3 589.58 6
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-10 -3 9 8661.28 752.952 7
-10 -3 9 7718.19 711.019 4
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-10 -3 5 3921.1 567.746 4
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10 3 -4 21031.3 1121.3 6
-10 -3 4 22243.6 1147.58 6
-10 -3 3 533.414 355.059 5
-10 -3 3 258.777 131.448 7
10 3 -3 524.754 217.152 6
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10 3 -2 5413.63 650.72 6
10 3 -2 6114.8 956.122 1
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10 3 -1 21741.6 1387.22 6
10 3 -1 25291.8 1878.22 1
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10 3 0 8566.19 1118.43 1
10 3 1 1062.72 536.687 1
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10 3 2 6656.88 1046.61 1
-10 -3 -3 3560.53 544.89 7
-10 -3 -3 3484.95 730.305 5
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-10 -3 -4 911.078 304.433 7
-10 -3 -4 1102.27 522.319 5
10 3 4 1756.94 654.647 1
-10 -3 -5 12360.6 1317.06 5
10 3 5 13815.1 1630.35 1
-10 -3 -5 12587.5 1113.58 7
-10 -3 -6 3689.37 641.368 7
-10 -3 -6 3418.36 744.593 5
10 3 6 4013.6 931.797 1
10 3 7 2222.77 826.606 1
-10 -3 -7 2760.38 689.763 5
10 3 8 5386.31 1146.78 1
-10 -3 -8 4502.11 849.282 5
10 4 -22 2469.92 829.583 7
10 4 -21 2321.34 754.314 7
10 4 -20 1671.91 627.407 7
10 4 -19 12533.9 1411.43 7
-10 -4 18 638.579 353.395 5
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-10 -4 16 8696.53 1005.35 5
10 4 -16 9164.67 1032.06 7
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-10 -4 13 11763.1 1096.43 8
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-10 -4 12 -12.9725 187.978 4
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-10 -4 12 489.429 387.735 5
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-10 -4 11 31583.2 1670.34 8
-10 -4 11 30382.2 1967.74 5
-10 -4 11 28744.7 1492.06 7
-10 -4 11 31660.1 1539.8 4
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-10 -4 9 2364.58 424.783 4
-10 -4 8 21510.5 1655.47 5
-10 -4 8 23323.3 1174.14 8
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-10 -4 8 19979.4 1266.71 4
-10 -4 8 20733 690.661 6
-10 -4 7 29892.7 1977.12 5
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-10 -4 7 26812.2 1199.87 7
-10 -4 7 27617.8 1551.1 4
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-10 -4 6 8038.21 846.012 4
-10 -4 5 11090.6 1216.09 5
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-10 -4 5 10583.7 998.87 4
-10 -4 4 27781.6 1939.38 5
-10 -4 4 26570.8 1094.1 7
-10 -4 4 22652 1519.02 4
10 4 -4 25588.2 1215.82 6
-10 -4 3 2537.7 639.813 5
-10 -4 3 2272.44 304.834 7
10 4 -3 1811.97 336.374 6
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10 4 -2 6517.02 694.154 6
-10 -4 1 19246.5 1627.14 5
10 4 -1 16872.3 1560.43 1
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10 4 0 3114.63 745.973 1
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10 4 1 10492.3 1294.45 1
10 4 2 1069.1 465.47 1
-10 -4 -2 1266.14 305.578 7
-10 -4 -2 561.601 335.062 5
-10 -4 -3 2498.5 432.837 7
-10 -4 -3 1503.51 581.702 5
10 4 3 2477.25 774.183 1
-10 -4 -4 4292.98 819.96 5
10 4 4 4246.76 894.548 1
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10 4 5 -62.0023 498.764 1
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10 4 7 784.107 751.985 1
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10 4 8 -116.373 578.621 1
10 5 -22 2616.96 852.365 7
10 5 -21 3271.31 847.538 7
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10 5 -19 2860.18 698.445 7
-10 -5 18 1240.15 452.977 5
10 5 -18 1944.12 593.691 7
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10 5 -17 15380 1376.06 7
-10 -5 16 -159.498 286.368 5
10 5 -16 314.526 249.109 7
-10 -5 15 17911 1515.32 5
-10 -5 15 20716.1 1317.41 4
-10 -5 14 7689.52 789.896 4
-10 -5 14 6416.72 903.118 5
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-10 -5 12 12106.7 1029.89 8
-10 -5 12 11515.1 1200.73 5
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-10 -5 11 4541.49 595.56 8
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-10 -5 11 4127.97 593.513 4
-10 -5 10 6580.69 668.935 8
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-10 -5 10 6089.45 924.445 5
-10 -5 10 5745.22 715.104 4
-10 -5 9 14886.7 954.517 8
-10 -5 9 14970.5 1417.9 5
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-10 -5 9 13901.2 1105.41 4
-10 -5 8 4527.06 475.006 8
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-10 -5 8 4112.69 619.422 4
-10 -5 7 7406.67 1032.91 5
-10 -5 7 7634.32 526.684 7
-10 -5 7 6724.4 807.827 4
-10 -5 6 16820.9 1520.37 5
-10 -5 6 16204.5 734.425 7
-10 -5 6 15567.6 1243.01 4
-10 -5 5 909.772 423.011 5
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-10 -5 3 5511.63 938.891 5
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-10 -5 2 8123.7 1098.21 5
-10 -5 1 7261.15 510.889 7
-10 -5 1 7956.5 1126.83 5
10 5 -1 6458.99 1011 1
-10 -5 0 5479.88 893.502 5
10 5 0 6504.05 1034.49 1
-10 -5 -1 -25.2682 317.391 5
10 5 1 -286.131 441.474 1
10 5 2 6104.35 1073.83 1
-10 -5 -2 6739.67 1064.16 5
10 5 3 4499.12 962.93 1
-10 -5 -3 3736.75 789.2 5
-10 -5 -4 667 438.477 5
10 5 4 2010.4 703.388 1
-10 -5 -5 4376.31 902.091 5
10 5 5 3555.99 896.481 1
-10 -5 -6 5176.23 962.396 5
10 5 6 7239.89 1260.78 1
-10 -5 -7 400.172 453.12 5
10 5 7 621.001 633.56 1
10 6 -22 2787.33 667.848 7
10 6 -21 3463.3 865.325 7
10 6 -20 161.234 390.497 7
10 6 -19 4898.99 887.214 7
-10 -6 18 1589.86 529.046 5
10 6 -18 1846.54 546.66 7
10 6 -18 1734.99 614.898 3
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10 6 -17 2488.28 587.656 7
10 6 -17 3186.95 745.631 3
-10 -6 16 8892.73 929.511 4
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10 6 -16 10492 1051.77 7
10 6 -16 8897.99 1183.37 3
-10 -6 15 7485.65 862.415 4
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10 6 -15 7647.22 1112.13 3
-10 -6 14 2079.2 461.92 4
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10 6 -14 2374.56 654.777 3
-10 -6 13 13425.3 1343.33 5
10 6 -13 17847 1616.33 3
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-10 -6 12 2576 506.565 8
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10 6 -12 2512.05 749.012 3
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10 6 -11 1168.96 445.356 3
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10 6 -10 5850.38 892.387 3
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-10 -6 7 19099.2 1658.3 5
-10 -6 7 17250 1344.76 4
-10 -6 6 65.5055 328.877 5
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-10 -6 5 4445.64 855.296 5
-10 -6 5 3323.71 646.47 4
-10 -6 4 13909.4 1440.39 5
-10 -6 4 15524.6 1369.96 4
-10 -6 3 -53.1069 343.049 5
-10 -6 3 415.494 353 4
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10 6 -1 7319.43 1090.53 1
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10 6 0 -119.247 443.311 1
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10 6 1 7204.9 1139.73 1
-10 -6 -2 5222.35 956.589 5
10 6 2 3322.22 807.872 1
10 6 3 675.137 543.431 1
-10 -6 -3 1782.85 634.43 5
10 6 4 2771.39 889.799 1
-10 -6 -4 3924.44 814.413 5
10 6 5 900.542 617.287 1
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10 6 6 1179.85 751.245 1
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10 7 -21 4014.41 825.977 7
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10 7 -20 5478.19 904.118 7
10 7 -20 4879.97 936.403 3
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10 7 -19 2406.79 597.155 7
10 7 -19 2389.04 675.162 3
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10 7 -18 1053.01 468.565 7
10 7 -18 299.82 322.658 3
-10 -7 17 18216.1 1423.07 4
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10 7 -17 20793.3 1518.46 7
10 7 -17 19258.1 1788.84 3
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10 7 -16 3062.3 789.298 3
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10 7 -15 4112.19 855.019 3
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-10 -7 14 1955.23 564.329 5
10 7 -14 3168.84 724.534 3
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-10 -7 13 946.616 449.104 5
10 7 -13 764.719 552.573 3
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-10 -7 12 7096.2 1035.4 5
10 7 -12 6044.7 1026.87 3
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-10 -7 11 15785.8 1052.78 8
-10 -7 11 16666.4 1550.54 5
10 7 -11 15493.9 1519.09 3
-10 -7 11 14895.7 1261.1 4
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-10 -7 10 778.064 397.214 5
-10 -7 10 626.266 330.674 4
10 7 -10 247.451 313.035 3
-10 -7 9 8815.73 625.866 8
-10 -7 9 10270.5 1224.2 5
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10 7 -9 8699.43 1103.52 3
-10 -7 8 7324.53 1065.05 5
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-10 -7 7 521.792 479.73 5
-10 -7 7 270.83 285.962 4
-10 -7 6 11743.9 1334.54 5
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-10 -7 5 539.535 367.04 5
-10 -7 5 1104.75 449.884 4
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-10 -7 2 12031.4 1341.92 4
-10 -7 1 1633.63 551.271 5
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10 7 0 10245.4 1320.69 1
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10 7 1 1767.78 682.179 1
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10 7 2 2562.21 719.226 1
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10 7 3 5952.61 1123.36 1
10 7 4 551.506 563.191 1
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10 8 -21 6712.37 1196.25 3
10 8 -20 712.527 589.703 3
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10 8 -19 4273.1 931.729 3
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10 8 -18 6828.87 1106.61 3
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10 8 -17 91.1997 369.04 3
-10 -8 16 1193.65 443.985 4
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10 8 -16 937.241 392.466 3
-10 -8 15 8187.53 1130.63 5
10 8 -15 8337.74 1210.51 3
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10 8 -14 19.2671 478.67 3
-10 -8 13 11501.9 1345.81 5
10 8 -13 11797 1401.82 3
-10 -8 13 11144.4 1150.17 4
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10 8 -12 5409.2 941.61 3
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-10 -8 11 131.568 160.502 8
-10 -8 11 -10.3527 323.311 5
10 8 -11 163.728 429.587 3
-10 -8 11 18.1234 301.39 4
-10 -8 10 12780.6 1391.53 5
10 8 -10 11466.6 1320.29 3
-10 -8 10 9959.9 1104.87 4
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10 8 -9 14493 1485.71 3
-10 -8 9 12769.2 1248.29 4
-10 -8 8 11509.5 1364.74 5
-10 -8 8 11263.8 1201.17 4
10 8 -8 12239.5 1382.99 3
-10 -8 7 7613.15 1073.08 5
-10 -8 7 7763.58 1000.2 4
10 8 -7 8956.94 1148.66 3
-10 -8 6 3028.73 745.002 5
-10 -8 6 2941.13 644.933 4
-10 -8 5 2014.2 609.953 5
-10 -8 5 1372.3 498.084 4
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-10 -8 4 10595.9 1222.2 4
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-10 -8 1 3405.51 809.73 5
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-10 -8 0 1138.85 550.583 5
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10 8 1 7181.93 1155.27 1
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10 8 2 1666.88 685.008 1
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10 8 4 3040.09 870.336 1
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10 8 5 2891.7 895.955 1
10 9 -20 4802.54 990.431 3
10 9 -19 4705.8 977.99 3
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10 9 -18 -133.404 373.605 3
-10 -9 17 12256.4 1288.91 4
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10 9 -17 13400.5 1581.22 3
-10 -9 16 2252.85 589.798 4
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10 9 -16 2229.56 678.986 3
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-10 -9 15 3288.49 749.294 5
10 9 -15 2462.89 732.991 3
-10 -9 14 8058.4 1040.7 4
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10 9 -14 10263.4 1359.25 3
-10 -9 13 2806.37 732.475 5
10 9 -13 2547.84 715.696 3
-10 -9 13 2277.5 581.842 4
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10 9 -12 181.631 289.707 3
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10 9 -11 12450.7 1439.74 3
-10 -9 11 12216.9 1252 4
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10 9 -10 4571.69 942.015 3
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10 9 -9 3100.04 782.162 3
-10 -9 8 18155.9 1760.52 5
-10 -9 8 17806.9 1583.75 4
10 9 -8 19113.4 1742.58 3
-10 -9 7 840.28 539.734 5
-10 -9 7 1280.65 397.623 4
10 9 -7 1138.78 442.733 3
-10 -9 6 3872.45 832.117 5
-10 -9 6 6201.27 948.84 4
-10 -9 5 8172.28 1229.55 5
-10 -9 5 4664.4 873.648 4
-10 -9 4 1315.66 576.966 5
-10 -9 4 915.88 484.889 4
-10 -9 3 1123.02 495.91 5
-10 -9 3 1945.02 625.627 4
-10 -9 2 3669.84 866.216 5
-10 -9 2 3293.53 759.994 4
-10 -9 1 163.17 552.677 5
-10 -9 1 -6.03159 460.983 4
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-10 -9 0 2177.4 705.573 4
-10 -9 -1 1700.5 657.022 5
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10 9 1 2458.12 762.089 1
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10 9 2 650.24 555.784 1
-10 -9 -3 1278.37 639.97 5
10 9 3 3023.29 846.957 1
10 9 4 1668.55 748.789 1
10 10 -18 6856.39 1204.32 3
-10 -10 17 798.101 380.807 4
10 10 -17 1270.05 653.354 3
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-10 -10 16 1152.17 483.104 5
10 10 -16 686.674 404.45 3
-10 -10 15 4628.62 827.343 4
-10 -10 15 4974.8 946.48 5
10 10 -15 6561.11 1118.68 3
-10 -10 14 46.5939 264.8 4
-10 -10 14 295 310.215 5
10 10 -14 301.249 455.935 3
-10 -10 13 3212.61 702.206 5
10 10 -13 2753.86 813.439 3
-10 -10 13 3087.09 706.565 4
-10 -10 12 2873.46 782.308 5
10 10 -12 3980.44 850.155 3
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-10 -10 11 933.086 566.108 5
10 10 -11 1390.53 644.883 3
-10 -10 11 1515.23 544.643 4
-10 -10 10 4453.49 864.366 5
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-15 0 15 -493.937 392.346 8
-15 0 14 5744.23 1114.8 5
-15 0 14 6493.4 984.015 8
-15 0 13 2362.76 810.265 5
-15 0 13 1657.82 461.469 8
-15 0 12 883.517 468.492 5
-15 0 11 3142.96 896.432 5
-15 0 10 3833.34 922.121 5
-15 0 9 23.8822 470.25 5
-15 0 8 4966.52 1053.01 5
-15 0 7 1882.11 688.298 5
-15 0 6 319.069 593.255 5
-15 0 5 9558.39 1455.16 5
-15 0 4 1772.07 715.332 5
-15 0 3 3990.43 962.442 5
-15 0 2 1807.19 661.988 5
-15 0 1 176.132 483.637 5
-15 0 0 2013.54 663.667 5
-15 -1 17 4496.16 875.052 8
-15 -1 17 5527.64 1062.82 5
-15 -1 16 602.18 435.643 5
-15 -1 15 2327.58 644.28 5
-15 -1 14 189.635 431.319 5
-15 -1 13 -137.385 370.029 5
-15 -1 12 6055.52 1146.34 5
-15 -1 11 574.021 458.464 5
-15 -1 10 2875.86 857.873 5
-15 -1 9 2835.22 807.662 5
-15 -1 8 933.929 555.906 5
-15 -1 7 7266.92 1243.94 5
-15 -1 6 238.027 469.246 5
-15 -1 5 1284.8 692.845 5
-15 -1 4 711.424 603.759 5
-15 -1 3 2714.18 860.358 5
-15 -1 2 496.91 548.107 5
-15 -1 1 732.675 618.767 5
-15 -2 17 698.139 455.873 5
-15 -2 16 554.473 341.223 5
-15 -2 15 1832.28 593.861 5
-15 -2 14 5372.71 1011.48 5
-15 -2 13 2912.29 856.49 5
-15 -2 12 -6.83717 423.656 5
-15 -2 11 1934.89 730.01 5
-15 -2 10 2636.1 836.664 5
-15 -2 9 161.426 479.018 5
-15 -2 8 3124.27 868.844 5
-15 -2 7 3151.16 911.661 5
-15 -2 6 -220.194 407.978 5
-15 -2 5 6021.77 1204.01 5
-15 -2 4 767.01 552.224 5
-15 -2 3 932.321 571.258 5
-15 -3 17 3809.48 932.763 5
-15 -3 16 433.986 502.184 5
-15 -3 15 2203.55 710.07 5
-15 -3 14 402.174 454.359 5
-15 -3 13 31.1532 394.131 5
-15 -3 12 2677.42 784.301 5
-15 -3 11 2751.2 860.008 5
-15 -3 10 630.797 596.324 5
-15 -3 9 7139.63 1253.41 5
-15 -3 8 2195.98 802.157 5
-15 -3 7 612.968 596.521 5
-15 -3 6 785.61 600.932 5
-15 -4 13 3443.71 914.866 5
-15 -4 12 1130.55 677.552 5
-15 -4 11 1861.05 744.135 5
-15 -4 10 836.867 618.407 5
-16 9 10 833.956 618.546 6
-16 9 9 -488.979 521.759 6
-16 9 8 4008.98 919.218 6
-16 9 7 -151.083 449.306 6
-16 9 6 397.327 487.803 6
-16 9 5 2541.79 728.737 6
-16 9 4 1410.96 638.134 6
-16 9 3 2595.73 854.834 6
-16 8 12 3639.1 874.906 6
-16 8 11 411.39 524.748 6
-16 8 10 2677.73 842.401 6
-16 8 9 6526.22 1156.06 6
-16 8 8 -259.274 523.154 6
-16 8 7 3943.72 883.608 6
-16 8 6 1906.15 703.306 6
-16 8 5 -702.897 444.432 6
-16 8 4 709.182 457.67 6
-16 8 3 6151.16 1114.04 6
-16 8 2 -131.614 517.88 6
-16 8 1 3864.33 907.26 6
-16 7 12 -396.74 545.541 6
-16 7 11 1661.27 617.099 6
-16 7 10 868.621 491.017 6
-16 7 9 1068.66 583.441 6
-16 7 8 1607.78 575.304 6
-16 7 7 94.5378 367.275 6
-16 7 6 141.234 391.485 6
-16 7 5 3473.02 848.278 6
-16 7 4 2024.66 639.545 6
-16 7 3 1036.13 617.415 6
-16 7 2 2289.55 746.472 6
-16 7 1 -603.407 578.062 6
-16 7 0 369.578 501.876 6
-16 6 12 2745.71 729.056 6
-16 6 11 3523.88 749.284 6
-16 6 10 393.005 369.049 6
-16 6 9 3035.89 801.856 6
-16 6 8 2829.53 775.383 6
-16 6 7 842.083 394.799 6
-16 6 6 2849.13 725.219 6
-16 6 5 250.924 432.355 6
-16 6 4 1567.2 579.578 6
-16 6 3 3874.96 882.453 6
-16 6 2 -643.588 446.346 6
-16 6 1 2160.64 641.775 6
-16 6 0 1212.59 602.952 6
-16 5 10 6012.88 987.097 6
-16 5 9 -127.248 359.245 6
-16 5 8 959.688 442.368 6
-16 5 7 459.354 422.893 6
-16 5 6 1515.87 548.956 6
-16 5 5 439.323 408.332 6
-16 5 4 2936.96 793.627 6
-16 5 3 436.242 421.078 6
-16 5 2 1136.46 550.636 6
-16 5 1 711.471 570.466 6
-16 5 0 -896.159 541.204 6
-16 5 -1 1315.01 637.737 6
-16 4 8 3154.5 720.609 6
-16 4 7 343.119 341.175 6
-16 4 6 2083.74 615.975 6
-16 4 5 325.036 336.712 6
-16 4 4 978.146 467.681 6
-16 4 3 2756.08 776.714 6
-16 4 2 1719.25 608.537 6
-16 4 1 -600.666 560.362 6
-16 4 0 4654.58 982.789 6
-16 4 -1 -463.533 507.262 6
-16 3 15 1879.31 674.276 8
-16 3 12 2069.63 851.251 5
-16 3 11 651.399 448.503 5
-16 3 10 4241.6 1020.17 5
-16 3 9 196.552 576.143 5
-16 3 8 876.19 654.811 5
-16 3 7 1355.29 617.8 5
-16 3 6 2755.62 828.784 5
-16 3 4 1617.65 533.43 6
-16 3 3 1533.65 541.336 6
-16 3 2 434.149 323.991 6
-16 3 1 2169.5 681.012 6
-16 3 0 528.963 499.651 6
-16 2 15 2141.93 634.18 8
-16 2 12 209.561 546.935 5
-16 2 11 2759.15 834.037 5
-16 2 10 1660.92 784.78 5
-16 2 9 1196.66 690.14 5
-16 2 8 4324.98 1046.29 5
-16 2 7 -700.038 648.304 5
-16 1 11 851.151 707.872 5
-16 1 10 2794 781.655 5
-16 1 9 1598.87 637.563 5
-17 8 7 810.803 574.975 6
-17 7 7 1788.13 712.058 6
-17 7 6 398.472 516.231 6
-17 7 5 958.077 588.25 6
-17 7 4 2059.58 725.323 6
-17 6 7 390.624 368.551 6
-17 6 6 2799.61 720.482 6
-17 6 5 701.163 525.734 6
-17 6 4 -289.183 500.139 6

_database_code_depnum_ccdc_archive 'CCDC 965408'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_0039abc13

#====================================================================
# [Ir(COD)(py-NHC-tBu'){CPh(CHPh)}][BArF4] 
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT301_0039abc13           
; 
PROBLEM: Main Residue  Disorder .........................      8 % 
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2013-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C35 H39 Ir N3, C32 H12 B F24'
_chemical_formula_sum            'C67 H51 B F24 Ir N3'
_chemical_formula_weight         1557.11
_chemical_melting_point          'not measured'
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'
B B 0.0013 0.0007 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.84071(12)
_cell_length_b                   13.68282(19)
_cell_length_c                   19.1287(4)
_cell_angle_alpha                73.1727(14)
_cell_angle_beta                 79.4153(12)
_cell_angle_gamma                85.7285(9)
_cell_volume                     3161.40(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    40092
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.1100
_cell_measurement_theta_min      3.2300
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    2.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2/pentane at 293 K'
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.0800
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69259
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.372
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.990
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0011805000
_diffrn_orient_matrix_UB_12      -0.0530908000
_diffrn_orient_matrix_UB_13      0.0039454000
_diffrn_orient_matrix_UB_21      -0.0024302000
_diffrn_orient_matrix_UB_22      0.0106005000
_diffrn_orient_matrix_UB_23      -0.0382305000
_diffrn_orient_matrix_UB_31      0.0561440000
_diffrn_orient_matrix_UB_32      -0.0018856000
_diffrn_orient_matrix_UB_33      -0.0082566000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12200
_reflns_number_total             12888
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2\s(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
Ortep-3 for Windows: L. J. Farrugia, J. Appl. Cryst (1997), 30, 565.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         4.122
_refine_diff_density_min         -2.789
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         12888
_refine_ls_number_restraints     500
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+15.7476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1110
_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
 C223-F13 \\sim C223-F14 \\sim C223-F15 \\sim C323-F113 \\sim C323-F114 \\sim
C323-F115
 with sigma of 0.01
 F13-F14 \\sim F14-F15 \\sim F15-F13 \\sim F113-F114 \\sim F114-F115 \\sim
F115-F113
 with sigma of 0.01
 C219-F13 \\sim C219-F14 \\sim C219-F15 \\sim C219-F113 \\sim C219-F114 \\sim
C219-F115
 with sigma of 0.01
 C219-C223 \\sim C219-C323
 with sigma of 0.01
 C231-F19 \\sim C231-F20 \\sim C231-F21 \\sim C331-F119 \\sim C331-F120 \\sim
C331-F121
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F119-F120 \\sim F120-F121 \\sim
F121-F119
 with sigma of 0.01
 C227-F19 \\sim C227-F20 \\sim C227-F21 \\sim C227-F119 \\sim C227-F120 \\sim
C227-F121
 with sigma of 0.01
 C227-C231 \\sim C227-C331
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9
\\sim F10 \\sim F11 \\sim F12 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17
\\sim F18 \\sim F19 \\sim F20 \\sim F21 \\sim F22 \\sim F23 \\sim F24 \\sim
F113 \\sim F114 \\sim F115 \\sim F119 \\sim F120 \\sim F121 \\sim C231 \\sim
C331 \\sim C223 \\sim C323: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8)
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F12) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq,
Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22)
\\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F113) \\sim Ueq,
Uanis(F114) \\sim Ueq, Uanis(F115) \\sim Ueq, Uanis(F119) \\sim Ueq,
Uanis(F120) \\sim Ueq, Uanis(F121) \\sim Ueq, Uanis(C231) \\sim Ueq,
Uanis(C331) \\sim Ueq, Uanis(C223) \\sim Ueq, Uanis(C323) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C231) = Uanis(C331)
Uanis(C223) = Uanis(C323)
4. Others
 Sof(F113)=Sof(F114)=Sof(F115)=Sof(C323)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=Sof(C223)=FVAR(1)
 Sof(F119)=Sof(F120)=Sof(F121)=Sof(C331)=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=Sof(C231)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C13(H13A,H13B), C16(H16A,
 H16B)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
  C34(H34), C35(H35), C202(H202), C204(H204), C206(H206), C210(H210),
 C212(H212), C214(H214), C218(H218), C220(H220), C222(H222), C226(H226),
 C228(H228), C230(H230)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Ir1 Ir 0.70134(2) 0.78207(2) 0.74963(2) 0.02871(7) Uani 1 1 d . . . . .
N1 N 0.8814(3) 0.6297(3) 0.7293(2) 0.0293(9) Uani 1 1 d . . . . .
N2 N 0.8376(3) 0.6385(3) 0.8437(2) 0.0303(9) Uani 1 1 d . . . . .
N3 N 0.7833(4) 0.8129(4) 0.6333(3) 0.0443(11) Uani 1 1 d . . . . .
C1 C 0.5450(4) 0.8559(4) 0.7861(3) 0.0390(12) Uani 1 1 d . . . . .
H1 H 0.5521 0.9069 0.8132 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5694(4) 0.8932(4) 0.7120(3) 0.0358(12) Uani 1 1 d . . . . .
H2 H 0.5902 0.9664 0.6947 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5174(6) 0.8594(5) 0.6573(4) 0.0576(18) Uani 1 1 d . . . . .
H3A H 0.4444 0.8886 0.6586 0.069 Uiso 1 1 calc R U . . .
H3B H 0.5570 0.8886 0.6067 0.069 Uiso 1 1 calc R U . . .
C4 C 0.5123(6) 0.7451(5) 0.6715(4) 0.0555(17) Uani 1 1 d . . . . .
H4A H 0.5166 0.7300 0.6234 0.067 Uiso 1 1 calc R U . . .
H4B H 0.4426 0.7220 0.7017 0.067 Uiso 1 1 calc R U . . .
C5 C 0.5986(4) 0.6839(4) 0.7107(3) 0.0389(12) Uani 1 1 d . . . . .
H5 H 0.6405 0.6372 0.6838 0.047 Uiso 1 1 calc R U . . .
C6 C 0.5865(4) 0.6475(4) 0.7853(4) 0.0398(13) Uani 1 1 d . . . . .
H6 H 0.6213 0.5791 0.8031 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4895(5) 0.6668(5) 0.8374(4) 0.0566(17) Uani 1 1 d . . . . .
H7A H 0.5024 0.6381 0.8889 0.068 Uiso 1 1 calc R U . . .
H7B H 0.4296 0.6298 0.8316 0.068 Uiso 1 1 calc R U . . .
C8 C 0.4572(5) 0.7800(5) 0.8253(4) 0.0544(16) Uani 1 1 d . . . . .
H8A H 0.3989 0.7952 0.7961 0.065 Uiso 1 1 calc R U . . .
H8B H 0.4289 0.7911 0.8742 0.065 Uiso 1 1 calc R U . . .
C9 C 0.8157(4) 0.6784(4) 0.7743(3) 0.0378(12) Uani 1 1 d . . . . .
C10 C 0.9493(5) 0.5640(4) 0.7725(4) 0.0456(14) Uani 1 1 d . . . . .
H10 H 1.0048 0.5222 0.7553 0.055 Uiso 1 1 calc R U . . .
C11 C 0.9221(5) 0.5705(5) 0.8422(4) 0.0474(14) Uani 1 1 d . . . . .
H11 H 0.9552 0.5347 0.8832 0.057 Uiso 1 1 calc R U . . .
C12 C 0.7742(4) 0.6745(5) 0.9039(3) 0.0441(13) Uani 1 1 d . . . . .
C13 C 0.6913(5) 0.7499(4) 0.8710(3) 0.0406(13) Uani 1 1 d . . . . .
H13A H 0.6980 0.8150 0.8825 0.049 Uiso 1 1 calc R U . . .
H13B H 0.6203 0.7231 0.8956 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8422(6) 0.7212(6) 0.9418(4) 0.0603(18) Uani 1 1 d . . . . .
H14A H 0.8831 0.7765 0.9050 0.090 Uiso 1 1 calc R U . . .
H14B H 0.8907 0.6688 0.9657 0.090 Uiso 1 1 calc R U . . .
H14C H 0.7968 0.7485 0.9792 0.090 Uiso 1 1 calc R U . . .
C15 C 0.7244(6) 0.5785(5) 0.9602(4) 0.0627(19) Uani 1 1 d . . . . .
H15A H 0.7805 0.5295 0.9770 0.094 Uiso 1 1 calc R U . . .
H15B H 0.6789 0.5476 0.9369 0.094 Uiso 1 1 calc R U . . .
H15C H 0.6819 0.5970 1.0027 0.094 Uiso 1 1 calc R U . . .
C16 C 0.8755(5) 0.6412(5) 0.6544(4) 0.0477(14) Uani 1 1 d . . . . .
H16A H 0.8163 0.6000 0.6526 0.057 Uiso 1 1 calc R U . . .
H16B H 0.9418 0.6131 0.6312 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8596(4) 0.7477(4) 0.6101(3) 0.0298(10) Uani 1 1 d . . . . .
C18 C 0.9196(6) 0.7787(6) 0.5399(4) 0.0593(18) Uani 1 1 d . . . . .
H18 H 0.9708 0.7326 0.5237 0.071 Uiso 1 1 calc R U . . .
C19 C 0.9071(7) 0.8748(7) 0.4928(4) 0.075(2) Uani 1 1 d . . . . .
H19 H 0.9486 0.8951 0.4446 0.090 Uiso 1 1 calc R U . . .
C20 C 0.8340(7) 0.9390(6) 0.5172(4) 0.066(2) Uani 1 1 d . . . . .
H20 H 0.8246 1.0065 0.4869 0.080 Uiso 1 1 calc R U . . .
C21 C 0.7718(6) 0.9050(5) 0.5880(4) 0.0519(16) Uani 1 1 d . . . . .
H21 H 0.7193 0.9502 0.6040 0.062 Uiso 1 1 calc R U . . .
C22 C 0.8022(4) 0.8970(3) 0.7492(3) 0.0277(10) Uani 1 1 d . . . . .
C23 C 0.9066(4) 0.8804(4) 0.7457(3) 0.0271(10) Uani 1 1 d . . . . .
H23 H 0.9325 0.8160 0.7396 0.033 Uiso 1 1 calc R U . . .
C24 C 0.7588(4) 1.0025(4) 0.7482(3) 0.0322(11) Uani 1 1 d . . . . .
C25 C 0.7754(4) 1.0805(4) 0.6828(3) 0.0402(13) Uani 1 1 d . . . . .
H25 H 0.8166 1.0668 0.6399 0.048 Uiso 1 1 calc R U . . .
C26 C 0.7333(5) 1.1789(4) 0.6779(4) 0.0470(15) Uani 1 1 d . . . . .
H26 H 0.7443 1.2305 0.6319 0.056 Uiso 1 1 calc R U . . .
C27 C 0.6763(5) 1.2010(4) 0.7393(4) 0.0540(17) Uani 1 1 d . . . . .
H27 H 0.6472 1.2677 0.7363 0.065 Uiso 1 1 calc R U . . .
C28 C 0.6615(6) 1.1259(5) 0.8051(4) 0.0595(18) Uani 1 1 d . . . . .
H28 H 0.6231 1.1412 0.8482 0.071 Uiso 1 1 calc R U . . .
C29 C 0.7020(5) 1.0270(4) 0.8101(4) 0.0487(15) Uani 1 1 d . . . . .
H29 H 0.6904 0.9759 0.8564 0.058 Uiso 1 1 calc R U . . .
C30 C 0.9872(4) 0.9493(3) 0.7500(3) 0.0293(10) Uani 1 1 d . . . . .
C31 C 0.9842(5) 0.9874(5) 0.8100(4) 0.0489(15) Uani 1 1 d . . . . .
H31 H 0.9232 0.9769 0.8477 0.059 Uiso 1 1 calc R U . . .
C32 C 1.0681(6) 1.0404(5) 0.8162(4) 0.0584(18) Uani 1 1 d . . . . .
H32 H 1.0651 1.0638 0.8587 0.070 Uiso 1 1 calc R U . . .
C33 C 1.1550(5) 1.0591(5) 0.7620(4) 0.0548(17) Uani 1 1 d . . . . .
H33 H 1.2125 1.0953 0.7668 0.066 Uiso 1 1 calc R U . . .
C34 C 1.1596(5) 1.0257(5) 0.7003(4) 0.0553(17) Uani 1 1 d . . . . .
H34 H 1.2193 1.0399 0.6617 0.066 Uiso 1 1 calc R U . . .
C35 C 1.0763(4) 0.9710(4) 0.6951(3) 0.0399(12) Uani 1 1 d . . . . .
H35 H 1.0803 0.9476 0.6525 0.048 Uiso 1 1 calc R U . . .
F1 F 0.2515(3) 0.6624(3) 0.92413(19) 0.0581(10) Uani 1 1 d . U . . .
F2 F 0.1261(5) 0.7587(3) 0.8799(2) 0.0887(17) Uani 1 1 d . U . . .
F3 F 0.1000(2) 0.6020(3) 0.93716(18) 0.0466(8) Uani 1 1 d . U . . .
F4 F 0.2711(3) 0.8434(3) 0.6037(2) 0.0620(10) Uani 1 1 d . U . . .
F5 F 0.1206(3) 0.7878(3) 0.6056(2) 0.0629(11) Uani 1 1 d . U . . .
F6 F 0.2573(4) 0.7228(3) 0.5553(2) 0.0849(16) Uani 1 1 d . U . . .
F7 F -0.1194(5) 0.3291(4) 0.9221(3) 0.111(2) Uani 1 1 d . U . . .
F8 F -0.0307(4) 0.1929(5) 0.9471(3) 0.111(2) Uani 1 1 d . U . . .
F9 F -0.1580(4) 0.2026(5) 0.8924(3) 0.0994(18) Uani 1 1 d . U . . .
F10 F -0.0984(5) 0.4033(5) 0.6166(3) 0.113(2) Uani 1 1 d . U . . .
F11 F -0.0314(4) 0.2625(4) 0.6102(2) 0.0712(12) Uani 1 1 d . U . . .
F12 F 0.0614(4) 0.3922(4) 0.5611(2) 0.0931(18) Uani 1 1 d . U . . .
F13 F 0.4327(7) 0.0938(4) 0.6335(4) 0.064(2) Uani 0.675(9) 1 d D U P A 1
F14 F 0.3619(5) 0.1867(4) 0.5437(4) 0.067(2) Uani 0.675(9) 1 d D U P A 1
F15 F 0.5283(6) 0.1647(6) 0.5292(5) 0.086(3) Uani 0.675(9) 1 d D U P A 1
F16 F 0.6935(4) 0.4792(4) 0.5100(3) 0.0857(16) Uani 1 1 d . U . . .
F17 F 0.6964(3) 0.4807(3) 0.6212(3) 0.0710(12) Uani 1 1 d . U . . .
F18 F 0.6035(3) 0.5898(3) 0.5559(2) 0.0559(9) Uani 1 1 d . U . . .
F19 F 0.3569(9) 0.0064(6) 1.0181(4) 0.063(3) Uani 0.541(12) 1 d D U P B 1
F20 F 0.4149(9) -0.0125(5) 0.9122(5) 0.077(3) Uani 0.541(12) 1 d D U P B 1
F21 F 0.2521(7) 0.0213(6) 0.9416(8) 0.084(3) Uani 0.541(12) 1 d D U P B 1
F22 F 0.6141(3) 0.2733(3) 0.9770(2) 0.0621(11) Uani 1 1 d . U . . .
F23 F 0.6376(3) 0.3806(3) 0.8700(2) 0.0595(10) Uani 1 1 d . U . . .
F24 F 0.5307(3) 0.4173(3) 0.9577(3) 0.0659(11) Uani 1 1 d . U . . .
F113 F 0.4465(14) 0.1892(9) 0.5136(6) 0.075(4) Uani 0.325(9) 1 d D U P A 2
F114 F 0.5643(7) 0.1297(7) 0.5799(7) 0.053(3) Uani 0.325(9) 1 d D U P A 2
F115 F 0.4016(10) 0.1022(7) 0.6259(8) 0.055(4) Uani 0.325(9) 1 d D U P A 2
F119 F 0.3371(14) -0.0040(6) 0.9051(5) 0.085(3) Uani 0.459(12) 1 d D U P B 2
F120 F 0.2326(6) 0.0429(7) 0.9887(7) 0.075(3) Uani 0.459(12) 1 d D U P B 2
F121 F 0.3891(8) -0.0039(7) 1.0042(6) 0.058(3) Uani 0.459(12) 1 d D U P B 2
C201 C 0.2670(3) 0.5073(4) 0.7558(3) 0.0249(9) Uani 1 1 d . . . . .
C202 C 0.2377(4) 0.5392(4) 0.8199(3) 0.0274(10) Uani 1 1 d . . . . .
H202 H 0.2416 0.4914 0.8666 0.033 Uiso 1 1 calc R U . . .
C203 C 0.2029(4) 0.6391(4) 0.8175(3) 0.0287(10) Uani 1 1 d . . . . .
C204 C 0.1977(4) 0.7113(4) 0.7506(3) 0.0299(10) Uani 1 1 d . . . . .
H204 H 0.1748 0.7795 0.7488 0.036 Uiso 1 1 calc R U . . .
C205 C 0.2270(4) 0.6814(4) 0.6861(3) 0.0296(10) Uani 1 1 d . . . . .
C206 C 0.2604(3) 0.5821(4) 0.6888(3) 0.0264(9) Uani 1 1 d . . . . .
H206 H 0.2795 0.5639 0.6437 0.032 Uiso 1 1 calc R U . . .
C207 C 0.1716(4) 0.6669(4) 0.8888(3) 0.0377(12) Uani 1 1 d . . . . .
C208 C 0.2206(5) 0.7577(4) 0.6128(3) 0.0412(13) Uani 1 1 d . . . . .
C209 C 0.1713(4) 0.3498(3) 0.7573(3) 0.0271(10) Uani 1 1 d . . . . .
C210 C 0.0979(4) 0.3156(4) 0.8228(3) 0.0307(10) Uani 1 1 d . . . . .
H210 H 0.1194 0.3093 0.8689 0.037 Uiso 1 1 calc R U . . .
C211 C -0.0051(4) 0.2908(4) 0.8229(3) 0.0357(11) Uani 1 1 d . . . . .
C212 C -0.0402(4) 0.3000(4) 0.7575(3) 0.0383(12) Uani 1 1 d . . . . .
H212 H -0.1100 0.2816 0.7574 0.046 Uiso 1 1 calc R U . . .
C213 C 0.0294(4) 0.3367(4) 0.6917(3) 0.0343(11) Uani 1 1 d . . . . .
C214 C 0.1328(4) 0.3598(4) 0.6918(3) 0.0290(10) Uani 1 1 d . . . . .
H214 H 0.1790 0.3832 0.6457 0.035 Uiso 1 1 calc R U . . .
C215 C -0.0786(5) 0.2547(5) 0.8954(4) 0.0469(14) Uani 1 1 d . . . . .
C216 C -0.0083(5) 0.3505(5) 0.6200(4) 0.0484(15) Uani 1 1 d . . . . .
C217 C 0.3769(4) 0.3736(4) 0.6862(3) 0.0260(9) Uani 1 1 d . . . . .
C218 C 0.3773(4) 0.2886(4) 0.6597(3) 0.0314(10) Uani 1 1 d . . . . .
H218 H 0.3211 0.2418 0.6797 0.038 Uiso 1 1 calc R U . . .
C219 C 0.4573(4) 0.2703(4) 0.6050(3) 0.0356(11) Uani 1 1 d D . . . .
C220 C 0.5404(4) 0.3363(4) 0.5741(3) 0.0332(11) Uani 1 1 d . . . . .
H220 H 0.5946 0.3241 0.5363 0.040 Uiso 1 1 calc R U . . .
C221 C 0.5424(4) 0.4212(4) 0.5998(3) 0.0292(10) Uani 1 1 d . . . . .
C222 C 0.4622(4) 0.4387(4) 0.6550(3) 0.0262(9) Uani 1 1 d . . . . .
H222 H 0.4656 0.4970 0.6719 0.031 Uiso 1 1 calc R U . . .
C223 C 0.4448(5) 0.1793(5) 0.5780(4) 0.0552(16) Uani 0.675(9) 1 d D U P A 1
C224 C 0.6332(4) 0.4914(4) 0.5709(3) 0.0385(12) Uani 1 1 d . . . . .
C225 C 0.3410(4) 0.3193(4) 0.8287(3) 0.0263(9) Uani 1 1 d . . . . .
C226 C 0.3170(4) 0.2165(4) 0.8629(3) 0.0315(10) Uani 1 1 d . . . . .
H226 H 0.2631 0.1874 0.8478 0.038 Uiso 1 1 calc R U . . .
C227 C 0.3692(4) 0.1556(4) 0.9181(3) 0.0357(11) Uani 1 1 d D . . . .
C228 C 0.4490(4) 0.1948(4) 0.9416(3) 0.0340(11) Uani 1 1 d . . . . .
H228 H 0.4843 0.1535 0.9798 0.041 Uiso 1 1 calc R U . . .
C229 C 0.4752(4) 0.2952(4) 0.9079(3) 0.0308(10) Uani 1 1 d . . . . .
C230 C 0.4223(4) 0.3565(4) 0.8528(3) 0.0280(10) Uani 1 1 d . . . . .
H230 H 0.4420 0.4257 0.8310 0.034 Uiso 1 1 calc R U . . .
C231 C 0.3481(6) 0.0433(6) 0.9473(4) 0.0530(15) Uani 0.541(12) 1 d D U P B 1
C232 C 0.5639(4) 0.3400(4) 0.9288(3) 0.0361(12) Uani 1 1 d . . . . .
C323 C 0.4678(8) 0.1732(7) 0.5817(5) 0.0552(16) Uani 0.325(9) 1 d D U P A 2
C331 C 0.3320(7) 0.0482(6) 0.9540(5) 0.0530(15) Uani 0.459(12) 1 d D U P B 2
B200 B 0.2893(4) 0.3872(4) 0.7575(3) 0.0262(11) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.02134(10) 0.01964(10) 0.04597(12) -0.01043(8) -0.00687(7) 0.00213(6)
N1 0.027(2) 0.0205(19) 0.040(2) -0.0078(17) -0.0055(17) 0.0007(15)
N2 0.029(2) 0.034(2) 0.029(2) -0.0095(17) -0.0088(16) 0.0075(17)
N3 0.054(3) 0.036(3) 0.046(3) -0.014(2) -0.014(2) -0.002(2)
C1 0.028(3) 0.037(3) 0.052(3) -0.017(3) -0.002(2) 0.006(2)
C2 0.030(3) 0.021(2) 0.059(4) -0.009(2) -0.019(2) 0.0063(19)
C3 0.066(4) 0.039(3) 0.079(5) -0.012(3) -0.048(4) 0.001(3)
C4 0.072(4) 0.044(3) 0.061(4) -0.014(3) -0.035(4) -0.008(3)
C5 0.038(3) 0.027(3) 0.058(4) -0.021(3) -0.005(2) -0.007(2)
C6 0.029(3) 0.024(2) 0.069(4) -0.011(3) -0.016(3) -0.004(2)
C7 0.057(4) 0.051(4) 0.061(4) -0.017(3) 0.004(3) -0.023(3)
C8 0.042(3) 0.055(4) 0.061(4) -0.017(3) 0.008(3) -0.006(3)
C9 0.035(3) 0.031(3) 0.048(3) -0.013(2) -0.007(2) -0.002(2)
C10 0.046(3) 0.039(3) 0.056(4) -0.020(3) -0.013(3) 0.012(3)
C11 0.043(3) 0.042(3) 0.059(4) -0.013(3) -0.016(3) 0.011(3)
C12 0.036(3) 0.047(3) 0.047(3) -0.010(3) -0.005(2) -0.004(2)
C13 0.043(3) 0.038(3) 0.035(3) -0.010(2) 0.007(2) -0.003(2)
C14 0.065(4) 0.072(5) 0.059(4) -0.035(4) -0.027(3) 0.015(4)
C15 0.057(4) 0.058(4) 0.056(4) 0.003(3) -0.001(3) 0.007(3)
C16 0.051(3) 0.045(3) 0.054(4) -0.024(3) -0.010(3) 0.006(3)
C17 0.030(2) 0.034(3) 0.030(3) -0.018(2) -0.0055(19) 0.001(2)
C18 0.068(4) 0.068(5) 0.042(4) -0.018(3) -0.008(3) 0.009(4)
C19 0.091(6) 0.078(5) 0.042(4) -0.007(4) 0.000(4) 0.018(5)
C20 0.090(6) 0.059(4) 0.040(4) -0.005(3) -0.004(4) 0.004(4)
C21 0.071(4) 0.044(3) 0.046(4) -0.016(3) -0.027(3) 0.014(3)
C22 0.029(2) 0.020(2) 0.033(3) -0.0065(19) -0.0031(19) -0.0016(18)
C23 0.027(2) 0.023(2) 0.032(3) -0.0123(19) -0.0021(19) 0.0013(18)
C24 0.026(2) 0.022(2) 0.051(3) -0.012(2) -0.009(2) 0.0010(18)
C25 0.035(3) 0.027(3) 0.056(4) -0.010(2) -0.007(2) -0.001(2)
C26 0.042(3) 0.024(3) 0.069(4) -0.002(3) -0.014(3) 0.000(2)
C27 0.048(3) 0.027(3) 0.088(5) -0.019(3) -0.013(3) 0.011(2)
C28 0.071(5) 0.038(3) 0.071(5) -0.028(3) 0.001(4) 0.011(3)
C29 0.063(4) 0.028(3) 0.055(4) -0.014(3) -0.007(3) 0.004(3)
C30 0.028(2) 0.021(2) 0.041(3) -0.011(2) -0.009(2) 0.0042(18)
C31 0.046(3) 0.054(4) 0.057(4) -0.032(3) -0.006(3) -0.001(3)
C32 0.065(4) 0.056(4) 0.072(5) -0.038(4) -0.024(4) -0.002(3)
C33 0.054(4) 0.037(3) 0.081(5) -0.016(3) -0.026(4) -0.013(3)
C34 0.047(4) 0.055(4) 0.059(4) -0.006(3) -0.006(3) -0.021(3)
C35 0.040(3) 0.042(3) 0.037(3) -0.008(2) -0.006(2) -0.009(2)
F1 0.0435(19) 0.101(3) 0.0419(19) -0.040(2) 0.0027(15) -0.0210(19)
F2 0.160(5) 0.052(2) 0.047(2) -0.0230(19) -0.006(3) 0.047(3)
F3 0.0326(16) 0.071(2) 0.0387(18) -0.0231(17) 0.0032(13) -0.0062(15)
F4 0.064(2) 0.046(2) 0.060(2) 0.0141(18) -0.0140(19) -0.0127(18)
F5 0.052(2) 0.075(3) 0.054(2) 0.0010(19) -0.0274(18) 0.0140(19)
F6 0.147(4) 0.064(3) 0.0260(18) -0.0038(18) 0.001(2) 0.038(3)
F7 0.148(5) 0.073(3) 0.091(4) -0.039(3) 0.068(3) -0.025(3)
F8 0.067(3) 0.151(5) 0.063(3) 0.032(3) 0.017(2) 0.003(3)
F9 0.079(3) 0.139(5) 0.081(3) -0.043(3) 0.028(3) -0.066(3)
F10 0.114(4) 0.156(5) 0.109(4) -0.082(4) -0.084(3) 0.086(4)
F11 0.080(3) 0.092(3) 0.058(2) -0.041(2) -0.011(2) -0.026(2)
F12 0.098(3) 0.131(4) 0.046(2) 0.009(3) -0.035(2) -0.060(3)
F13 0.075(5) 0.030(3) 0.088(5) -0.020(3) -0.015(4) 0.006(3)
F14 0.086(5) 0.059(3) 0.077(4) -0.042(3) -0.021(3) -0.016(3)
F15 0.080(5) 0.086(5) 0.107(5) -0.079(4) 0.044(4) -0.031(4)
F16 0.074(3) 0.097(3) 0.092(3) -0.067(3) 0.051(2) -0.047(3)
F17 0.043(2) 0.079(3) 0.093(3) -0.012(2) -0.032(2) -0.0145(19)
F18 0.050(2) 0.0356(18) 0.074(3) -0.0068(17) 0.0006(18) -0.0097(15)
F19 0.093(7) 0.045(4) 0.041(4) -0.002(3) 0.002(4) -0.004(4)
F20 0.111(7) 0.030(3) 0.085(5) -0.026(3) 0.012(5) -0.001(4)
F21 0.078(5) 0.041(4) 0.125(7) 0.016(5) -0.050(5) -0.020(4)
F22 0.061(2) 0.062(2) 0.065(2) 0.0005(19) -0.042(2) -0.0026(18)
F23 0.0395(19) 0.084(3) 0.053(2) -0.012(2) -0.0097(16) -0.0151(18)
F24 0.049(2) 0.076(3) 0.098(3) -0.059(3) -0.022(2) 0.0023(19)
F113 0.113(8) 0.059(6) 0.072(6) -0.040(5) -0.028(6) 0.004(6)
F114 0.058(6) 0.041(5) 0.067(7) -0.036(5) 0.005(5) 0.007(4)
F115 0.044(7) 0.033(6) 0.086(8) -0.027(5) 0.015(6) -0.006(5)
F119 0.134(8) 0.037(4) 0.087(6) -0.024(4) -0.009(6) -0.022(5)
F120 0.062(5) 0.038(5) 0.108(8) 0.007(5) -0.011(5) -0.013(4)
F121 0.054(5) 0.036(4) 0.069(6) 0.012(4) -0.019(5) 0.011(4)
C201 0.019(2) 0.028(2) 0.028(2) -0.0076(19) -0.0041(17) -0.0004(17)
C202 0.027(2) 0.029(2) 0.027(2) -0.0072(19) -0.0067(18) 0.0009(18)
C203 0.026(2) 0.030(2) 0.031(3) -0.011(2) -0.0040(19) 0.0021(19)
C204 0.026(2) 0.025(2) 0.036(3) -0.008(2) -0.0022(19) 0.0019(18)
C205 0.023(2) 0.032(3) 0.029(3) -0.004(2) -0.0035(18) 0.0027(19)
C206 0.022(2) 0.032(2) 0.024(2) -0.0078(19) -0.0039(17) 0.0007(18)
C207 0.045(3) 0.036(3) 0.032(3) -0.013(2) -0.002(2) 0.005(2)
C208 0.042(3) 0.038(3) 0.037(3) -0.004(2) -0.006(2) 0.009(2)
C209 0.029(2) 0.022(2) 0.032(3) -0.0103(19) -0.0067(19) 0.0022(18)
C210 0.031(2) 0.029(2) 0.034(3) -0.011(2) -0.005(2) 0.0003(19)
C211 0.031(3) 0.032(3) 0.044(3) -0.014(2) 0.000(2) -0.001(2)
C212 0.028(3) 0.037(3) 0.054(3) -0.018(3) -0.009(2) -0.001(2)
C213 0.036(3) 0.031(3) 0.040(3) -0.014(2) -0.013(2) 0.004(2)
C214 0.032(2) 0.027(2) 0.029(2) -0.009(2) -0.0073(19) 0.0007(19)
C215 0.034(3) 0.050(4) 0.053(4) -0.016(3) 0.008(3) -0.009(3)
C216 0.041(3) 0.060(4) 0.052(4) -0.022(3) -0.020(3) 0.002(3)
C217 0.028(2) 0.026(2) 0.025(2) -0.0080(18) -0.0077(18) 0.0043(18)
C218 0.033(3) 0.028(2) 0.032(3) -0.008(2) -0.002(2) -0.004(2)
C219 0.044(3) 0.029(3) 0.036(3) -0.015(2) -0.003(2) 0.002(2)
C220 0.035(3) 0.033(3) 0.032(3) -0.015(2) -0.002(2) 0.006(2)
C221 0.028(2) 0.029(2) 0.032(3) -0.009(2) -0.0088(19) 0.0029(19)
C222 0.026(2) 0.027(2) 0.028(2) -0.0105(19) -0.0075(18) 0.0031(18)
C223 0.061(3) 0.044(3) 0.065(3) -0.032(3) 0.006(3) -0.007(3)
C224 0.030(3) 0.042(3) 0.046(3) -0.019(3) -0.001(2) -0.001(2)
C225 0.029(2) 0.026(2) 0.024(2) -0.0110(19) -0.0026(18) 0.0043(18)
C226 0.035(3) 0.029(2) 0.033(3) -0.011(2) -0.010(2) 0.003(2)
C227 0.040(3) 0.027(3) 0.039(3) -0.007(2) -0.009(2) 0.005(2)
C228 0.036(3) 0.032(3) 0.035(3) -0.009(2) -0.014(2) 0.013(2)
C229 0.029(2) 0.035(3) 0.029(3) -0.013(2) -0.0067(19) 0.008(2)
C230 0.028(2) 0.025(2) 0.031(3) -0.0093(19) -0.0039(19) 0.0029(18)
C231 0.065(3) 0.034(3) 0.062(3) -0.008(2) -0.023(3) -0.001(3)
C232 0.032(3) 0.042(3) 0.036(3) -0.010(2) -0.011(2) 0.004(2)
C323 0.061(3) 0.044(3) 0.065(3) -0.032(3) 0.006(3) -0.007(3)
C331 0.065(3) 0.034(3) 0.062(3) -0.008(2) -0.023(3) -0.001(3)
B200 0.030(3) 0.025(3) 0.024(3) -0.007(2) -0.005(2) 0.000(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
Ir1 N3 2.214(5) . ?
Ir1 C1 2.265(5) . ?
Ir1 C2 2.265(5) . ?
Ir1 C5 2.302(5) . ?
Ir1 C6 2.310(5) . ?
Ir1 C9 1.987(5) . ?
Ir1 C13 2.216(6) . ?
Ir1 C22 2.108(5) . ?
N1 C9 1.371(7) . ?
N1 C10 1.403(7) . ?
N1 C16 1.411(7) . ?
N2 C9 1.354(7) . ?
N2 C11 1.378(7) . ?
N2 C12 1.468(7) . ?
N3 C17 1.375(7) . ?
N3 C21 1.321(8) . ?
C1 H1 1.0000 . ?
C1 C2 1.345(8) . ?
C1 C8 1.525(8) . ?
C2 H2 1.0000 . ?
C2 C3 1.528(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.513(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.516(8) . ?
C5 H5 1.0000 . ?
C5 C6 1.351(8) . ?
C6 H6 1.0000 . ?
C6 C7 1.504(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.535(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.343(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.517(8) . ?
C12 C14 1.509(9) . ?
C12 C15 1.531(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.480(8) . ?
C17 C18 1.384(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.352(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.408(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.336(7) . ?
C22 C24 1.504(6) . ?
C23 H23 0.9500 . ?
C23 C30 1.479(7) . ?
C24 C25 1.382(8) . ?
C24 C29 1.387(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.364(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.368(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(8) . ?
C30 C35 1.389(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.360(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(8) . ?
C35 H35 0.9500 . ?
F1 C207 1.317(7) . ?
F2 C207 1.324(6) . ?
F3 C207 1.351(6) . ?
F4 C208 1.333(7) . ?
F5 C208 1.338(6) . ?
F6 C208 1.320(7) . ?
F7 C215 1.302(8) . ?
F8 C215 1.316(8) . ?
F9 C215 1.306(7) . ?
F10 C216 1.319(7) . ?
F11 C216 1.334(8) . ?
F12 C216 1.316(8) . ?
F13 C223 1.330(7) . ?
F14 C223 1.333(7) . ?
F15 C223 1.330(6) . ?
F16 C224 1.321(6) . ?
F17 C224 1.340(7) . ?
F18 C224 1.333(6) . ?
F19 C231 1.324(7) . ?
F20 C231 1.326(7) . ?
F21 C231 1.320(7) . ?
F22 C232 1.320(6) . ?
F23 C232 1.339(6) . ?
F24 C232 1.338(6) . ?
F113 C323 1.333(7) . ?
F114 C323 1.333(7) . ?
F115 C323 1.330(7) . ?
F119 C331 1.322(7) . ?
F120 C331 1.323(7) . ?
F121 C331 1.323(7) . ?
C201 C202 1.397(7) . ?
C201 C206 1.401(6) . ?
C201 B200 1.639(7) . ?
C202 H202 0.9500 . ?
C202 C203 1.396(7) . ?
C203 C204 1.382(7) . ?
C203 C207 1.497(7) . ?
C204 H204 0.9500 . ?
C204 C205 1.390(7) . ?
C205 C206 1.383(7) . ?
C205 C208 1.498(7) . ?
C206 H206 0.9500 . ?
C209 C210 1.404(7) . ?
C209 C214 1.397(7) . ?
C209 B200 1.636(7) . ?
C210 H210 0.9500 . ?
C210 C211 1.389(7) . ?
C211 C212 1.376(8) . ?
C211 C215 1.501(8) . ?
C212 H212 0.9500 . ?
C212 C213 1.386(8) . ?
C213 C214 1.389(7) . ?
C213 C216 1.494(8) . ?
C214 H214 0.9500 . ?
C217 C218 1.396(7) . ?
C217 C222 1.396(7) . ?
C217 B200 1.645(7) . ?
C218 H218 0.9500 . ?
C218 C219 1.389(7) . ?
C219 C220 1.381(7) . ?
C219 C223 1.508(8) . ?
C219 C323 1.509(10) . ?
C220 H220 0.9500 . ?
C220 C221 1.390(7) . ?
C221 C222 1.394(7) . ?
C221 C224 1.487(7) . ?
C222 H222 0.9500 . ?
C225 C226 1.399(7) . ?
C225 C230 1.397(7) . ?
C225 B200 1.634(7) . ?
C226 H226 0.9500 . ?
C226 C227 1.388(7) . ?
C227 C228 1.388(7) . ?
C227 C231 1.503(9) . ?
C227 C331 1.504(9) . ?
C228 H228 0.9500 . ?
C228 C229 1.377(7) . ?
C229 C230 1.393(7) . ?
C229 C232 1.499(7) . ?
C230 H230 0.9500 . ?

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
N3 Ir1 C1 124.4(2) . . ?
N3 Ir1 C2 89.9(2) . . ?
N3 Ir1 C5 81.84(19) . . ?
N3 Ir1 C6 113.4(2) . . ?
N3 Ir1 C13 155.4(2) . . ?
C1 Ir1 C2 34.6(2) . . ?
C1 Ir1 C5 84.6(2) . . ?
C1 Ir1 C6 77.6(2) . . ?
C2 Ir1 C5 77.74(19) . . ?
C2 Ir1 C6 90.66(19) . . ?
C5 Ir1 C6 34.1(2) . . ?
C9 Ir1 N3 86.2(2) . . ?
C9 Ir1 C1 149.1(2) . . ?
C9 Ir1 C2 174.1(2) . . ?
C9 Ir1 C5 97.3(2) . . ?
C9 Ir1 C6 86.9(2) . . ?
C9 Ir1 C13 75.5(2) . . ?
C9 Ir1 C22 89.6(2) . . ?
C13 Ir1 C1 76.1(2) . . ?
C13 Ir1 C2 109.5(2) . . ?
C13 Ir1 C5 116.3(2) . . ?
C13 Ir1 C6 82.4(2) . . ?
C22 Ir1 N3 81.84(18) . . ?
C22 Ir1 C1 98.06(19) . . ?
C22 Ir1 C2 94.20(18) . . ?
C22 Ir1 C5 161.8(2) . . ?
C22 Ir1 C6 164.0(2) . . ?
C22 Ir1 C13 81.7(2) . . ?
C9 N1 C10 107.6(5) . . ?
C9 N1 C16 124.9(4) . . ?
C10 N1 C16 127.5(5) . . ?
C9 N2 C11 109.5(5) . . ?
C9 N2 C12 118.3(4) . . ?
C11 N2 C12 132.2(5) . . ?
C17 N3 Ir1 122.5(4) . . ?
C21 N3 Ir1 117.9(4) . . ?
C21 N3 C17 118.4(5) . . ?
Ir1 C1 H1 113.4 . . ?
C2 C1 Ir1 72.7(3) . . ?
C2 C1 H1 113.4 . . ?
C2 C1 C8 123.7(6) . . ?
C8 C1 Ir1 113.8(4) . . ?
C8 C1 H1 113.4 . . ?
Ir1 C2 H2 114.1 . . ?
C1 C2 Ir1 72.7(3) . . ?
C1 C2 H2 114.1 . . ?
C1 C2 C3 124.1(5) . . ?
C3 C2 Ir1 110.5(4) . . ?
C3 C2 H2 114.1 . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 C2 115.1(5) . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C3 C4 C5 114.6(5) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
Ir1 C5 H5 113.8 . . ?
C4 C5 Ir1 113.1(4) . . ?
C4 C5 H5 113.8 . . ?
C6 C5 Ir1 73.3(3) . . ?
C6 C5 C4 122.5(5) . . ?
C6 C5 H5 113.8 . . ?
Ir1 C6 H6 113.9 . . ?
C5 C6 Ir1 72.6(3) . . ?
C5 C6 H6 113.9 . . ?
C5 C6 C7 124.0(5) . . ?
C7 C6 Ir1 111.4(4) . . ?
C7 C6 H6 113.9 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C6 C7 C8 114.3(5) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C1 C8 C7 115.7(5) . . ?
C1 C8 H8A 108.3 . . ?
C1 C8 H8B 108.3 . . ?
C7 C8 H8A 108.3 . . ?
C7 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
N1 C9 Ir1 129.1(4) . . ?
N2 C9 Ir1 123.6(4) . . ?
N2 C9 N1 107.2(4) . . ?
N1 C10 H10 126.0 . . ?
C11 C10 N1 107.9(5) . . ?
C11 C10 H10 126.0 . . ?
N2 C11 H11 126.2 . . ?
C10 C11 N2 107.6(5) . . ?
C10 C11 H11 126.2 . . ?
N2 C12 C13 107.5(5) . . ?
N2 C12 C14 111.9(5) . . ?
N2 C12 C15 105.2(5) . . ?
C13 C12 C15 112.0(5) . . ?
C14 C12 C13 111.8(5) . . ?
C14 C12 C15 108.2(6) . . ?
Ir1 C13 H13A 108.5 . . ?
Ir1 C13 H13B 108.5 . . ?
C12 C13 Ir1 115.0(4) . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 108.6 . . ?
N1 C16 H16B 108.6 . . ?
N1 C16 C17 114.7(5) . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
N3 C17 C16 123.0(5) . . ?
N3 C17 C18 119.6(5) . . ?
C18 C17 C16 117.3(5) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.8(7) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 121.1 . . ?
C20 C19 C18 117.9(7) . . ?
C20 C19 H19 121.1 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(7) . . ?
C21 C20 H20 120.3 . . ?
N3 C21 C20 122.9(6) . . ?
N3 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C23 C22 Ir1 121.4(3) . . ?
C23 C22 C24 118.0(4) . . ?
C24 C22 Ir1 120.5(3) . . ?
C22 C23 H23 115.8 . . ?
C22 C23 C30 128.4(4) . . ?
C30 C23 H23 115.8 . . ?
C25 C24 C22 119.5(5) . . ?
C25 C24 C29 117.1(5) . . ?
C29 C24 C22 123.4(5) . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 121.9(6) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(6) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.1(5) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(6) . . ?
C29 C28 H28 119.4 . . ?
C24 C29 C28 120.6(6) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C23 123.3(5) . . ?
C31 C30 C35 116.6(5) . . ?
C35 C30 C23 119.8(5) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.3(6) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(6) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(6) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.3(6) . . ?
C35 C34 H34 120.4 . . ?
C30 C35 H35 118.9 . . ?
C34 C35 C30 122.2(6) . . ?
C34 C35 H35 118.9 . . ?
C202 C201 C206 115.8(4) . . ?
C202 C201 B200 123.0(4) . . ?
C206 C201 B200 120.4(4) . . ?
C201 C202 H202 118.9 . . ?
C203 C202 C201 122.2(4) . . ?
C203 C202 H202 118.9 . . ?
C202 C203 C207 118.9(4) . . ?
C204 C203 C202 120.7(5) . . ?
C204 C203 C207 120.4(4) . . ?
C203 C204 H204 121.0 . . ?
C203 C204 C205 118.1(4) . . ?
C205 C204 H204 121.0 . . ?
C204 C205 C208 119.2(5) . . ?
C206 C205 C204 120.9(4) . . ?
C206 C205 C208 119.8(5) . . ?
C201 C206 H206 118.9 . . ?
C205 C206 C201 122.3(4) . . ?
C205 C206 H206 118.9 . . ?
F1 C207 F2 108.4(5) . . ?
F1 C207 F3 104.9(4) . . ?
F1 C207 C203 113.1(4) . . ?
F2 C207 F3 105.3(5) . . ?
F2 C207 C203 112.9(5) . . ?
F3 C207 C203 111.7(4) . . ?
F4 C208 F5 105.0(5) . . ?
F4 C208 C205 112.6(5) . . ?
F5 C208 C205 112.0(5) . . ?
F6 C208 F4 107.9(5) . . ?
F6 C208 F5 104.9(5) . . ?
F6 C208 C205 113.9(5) . . ?
C210 C209 B200 122.0(4) . . ?
C214 C209 C210 115.3(4) . . ?
C214 C209 B200 122.3(4) . . ?
C209 C210 H210 118.7 . . ?
C211 C210 C209 122.6(5) . . ?
C211 C210 H210 118.7 . . ?
C210 C211 C215 119.2(5) . . ?
C212 C211 C210 120.8(5) . . ?
C212 C211 C215 120.0(5) . . ?
C211 C212 H212 121.0 . . ?
C211 C212 C213 118.1(5) . . ?
C213 C212 H212 121.0 . . ?
C212 C213 C214 121.1(5) . . ?
C212 C213 C216 118.9(5) . . ?
C214 C213 C216 120.0(5) . . ?
C209 C214 H214 118.9 . . ?
C213 C214 C209 122.2(5) . . ?
C213 C214 H214 118.9 . . ?
F7 C215 F8 105.9(7) . . ?
F7 C215 F9 106.5(6) . . ?
F7 C215 C211 112.9(5) . . ?
F8 C215 C211 112.4(5) . . ?
F9 C215 F8 104.6(6) . . ?
F9 C215 C211 113.9(6) . . ?
F10 C216 F11 103.2(5) . . ?
F10 C216 C213 112.4(5) . . ?
F11 C216 C213 112.9(5) . . ?
F12 C216 F10 109.1(6) . . ?
F12 C216 F11 104.5(6) . . ?
F12 C216 C213 114.0(5) . . ?
C218 C217 B200 121.4(4) . . ?
C222 C217 C218 116.0(4) . . ?
C222 C217 B200 122.1(4) . . ?
C217 C218 H218 119.0 . . ?
C219 C218 C217 122.1(5) . . ?
C219 C218 H218 119.0 . . ?
C218 C219 C223 116.8(5) . . ?
C218 C219 C323 123.6(5) . . ?
C220 C219 C218 121.1(5) . . ?
C220 C219 C223 122.0(5) . . ?
C220 C219 C323 114.9(5) . . ?
C219 C220 H220 121.0 . . ?
C219 C220 C221 118.1(5) . . ?
C221 C220 H220 121.0 . . ?
C220 C221 C222 120.5(5) . . ?
C220 C221 C224 119.9(5) . . ?
C222 C221 C224 119.5(4) . . ?
C217 C222 H222 118.9 . . ?
C221 C222 C217 122.3(4) . . ?
C221 C222 H222 118.9 . . ?
F13 C223 F14 106.1(6) . . ?
F13 C223 F15 107.3(6) . . ?
F13 C223 C219 111.6(5) . . ?
F14 C223 C219 114.2(5) . . ?
F15 C223 F14 105.1(6) . . ?
F15 C223 C219 112.1(5) . . ?
F16 C224 F17 107.0(5) . . ?
F16 C224 F18 106.6(5) . . ?
F16 C224 C221 114.1(5) . . ?
F17 C224 C221 111.6(5) . . ?
F18 C224 F17 103.6(5) . . ?
F18 C224 C221 113.1(4) . . ?
C226 C225 B200 122.2(4) . . ?
C230 C225 C226 115.8(4) . . ?
C230 C225 B200 121.5(4) . . ?
C225 C226 H226 118.9 . . ?
C227 C226 C225 122.3(5) . . ?
C227 C226 H226 118.9 . . ?
C226 C227 C228 120.8(5) . . ?
C226 C227 C231 119.9(5) . . ?
C226 C227 C331 117.5(5) . . ?
C228 C227 C231 118.9(5) . . ?
C228 C227 C331 121.6(5) . . ?
C227 C228 H228 121.1 . . ?
C229 C228 C227 117.9(5) . . ?
C229 C228 H228 121.1 . . ?
C228 C229 C230 121.3(5) . . ?
C228 C229 C232 120.1(4) . . ?
C230 C229 C232 118.7(5) . . ?
C225 C230 H230 119.0 . . ?
C229 C230 C225 121.9(5) . . ?
C229 C230 H230 119.0 . . ?
F19 C231 F20 105.5(6) . . ?
F19 C231 C227 112.4(6) . . ?
F20 C231 C227 113.0(6) . . ?
F21 C231 F19 106.7(6) . . ?
F21 C231 F20 106.1(6) . . ?
F21 C231 C227 112.6(6) . . ?
F22 C232 F23 106.4(4) . . ?
F22 C232 F24 107.1(5) . . ?
F22 C232 C229 113.7(5) . . ?
F23 C232 C229 112.2(4) . . ?
F24 C232 F23 104.6(5) . . ?
F24 C232 C229 112.2(4) . . ?
F113 C323 F114 105.1(7) . . ?
F113 C323 C219 111.8(7) . . ?
F114 C323 C219 114.5(7) . . ?
F115 C323 F113 106.2(7) . . ?
F115 C323 F114 106.2(7) . . ?
F115 C323 C219 112.4(7) . . ?
F119 C331 F120 105.8(7) . . ?
F119 C331 F121 106.8(7) . . ?
F119 C331 C227 111.8(6) . . ?
F120 C331 C227 113.6(6) . . ?
F121 C331 F120 105.8(6) . . ?
F121 C331 C227 112.5(6) . . ?
C201 B200 C217 112.3(4) . . ?
C209 B200 C201 102.3(4) . . ?
C209 B200 C217 112.8(4) . . ?
C225 B200 C201 113.7(4) . . ?
C225 B200 C209 112.8(4) . . ?
C225 B200 C217 103.3(4) . . ?

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
Ir1 N3 C17 C16 15.5(7) . . . . ?
Ir1 N3 C17 C18 -169.7(5) . . . . ?
Ir1 N3 C21 C20 168.6(6) . . . . ?
Ir1 C1 C2 C3 103.5(5) . . . . ?
Ir1 C1 C8 C7 3.0(8) . . . . ?
Ir1 C2 C3 C4 33.9(8) . . . . ?
Ir1 C5 C6 C7 104.5(5) . . . . ?
Ir1 C6 C7 C8 30.0(7) . . . . ?
Ir1 C22 C23 C30 -175.4(4) . . . . ?
Ir1 C22 C24 C25 -103.0(5) . . . . ?
Ir1 C22 C24 C29 76.9(6) . . . . ?
N1 C10 C11 N2 0.6(7) . . . . ?
N1 C16 C17 N3 -48.6(7) . . . . ?
N1 C16 C17 C18 136.5(6) . . . . ?
N2 C12 C13 Ir1 -2.9(6) . . . . ?
N3 C17 C18 C19 1.7(10) . . . . ?
C1 C2 C3 C4 -48.6(9) . . . . ?
C2 C1 C8 C7 87.6(8) . . . . ?
C2 C3 C4 C5 -27.2(10) . . . . ?
C3 C4 C5 Ir1 6.8(8) . . . . ?
C3 C4 C5 C6 91.1(8) . . . . ?
C4 C5 C6 Ir1 -107.2(5) . . . . ?
C4 C5 C6 C7 -2.7(8) . . . . ?
C5 C6 C7 C8 -52.9(8) . . . . ?
C6 C7 C8 C1 -22.4(9) . . . . ?
C8 C1 C2 Ir1 -107.5(5) . . . . ?
C8 C1 C2 C3 -4.1(8) . . . . ?
C9 N1 C10 C11 2.2(6) . . . . ?
C9 N1 C16 C17 43.6(8) . . . . ?
C9 N2 C11 C10 -3.2(7) . . . . ?
C9 N2 C12 C13 2.4(7) . . . . ?
C9 N2 C12 C14 -120.8(6) . . . . ?
C9 N2 C12 C15 121.9(6) . . . . ?
C10 N1 C9 Ir1 179.5(4) . . . . ?
C10 N1 C9 N2 -4.2(6) . . . . ?
C10 N1 C16 C17 -140.3(5) . . . . ?
C11 N2 C9 Ir1 -178.8(4) . . . . ?
C11 N2 C9 N1 4.6(6) . . . . ?
C11 N2 C12 C13 180.0(6) . . . . ?
C11 N2 C12 C14 56.8(8) . . . . ?
C11 N2 C12 C15 -60.5(8) . . . . ?
C12 N2 C9 Ir1 -0.7(7) . . . . ?
C12 N2 C9 N1 -177.3(4) . . . . ?
C12 N2 C11 C10 179.0(6) . . . . ?
C14 C12 C13 Ir1 120.3(5) . . . . ?
C15 C12 C13 Ir1 -118.0(5) . . . . ?
C16 N1 C9 Ir1 -3.7(8) . . . . ?
C16 N1 C9 N2 172.6(5) . . . . ?
C16 N1 C10 C11 -174.4(5) . . . . ?
C16 C17 C18 C19 176.8(7) . . . . ?
C17 N3 C21 C20 0.2(10) . . . . ?
C17 C18 C19 C20 0.2(13) . . . . ?
C18 C19 C20 C21 -1.9(13) . . . . ?
C19 C20 C21 N3 1.8(12) . . . . ?
C21 N3 C17 C16 -176.6(5) . . . . ?
C21 N3 C17 C18 -1.9(8) . . . . ?
C22 C23 C30 C31 58.7(8) . . . . ?
C22 C23 C30 C35 -127.4(6) . . . . ?
C22 C24 C25 C26 177.3(5) . . . . ?
C22 C24 C29 C28 -178.4(6) . . . . ?
C23 C22 C24 C25 73.3(7) . . . . ?
C23 C22 C24 C29 -106.8(6) . . . . ?
C23 C30 C31 C32 171.3(6) . . . . ?
C23 C30 C35 C34 -172.8(5) . . . . ?
C24 C22 C23 C30 8.3(8) . . . . ?
C24 C25 C26 C27 1.8(9) . . . . ?
C25 C24 C29 C28 1.6(9) . . . . ?
C25 C26 C27 C28 0.2(10) . . . . ?
C26 C27 C28 C29 -1.2(11) . . . . ?
C27 C28 C29 C24 0.3(11) . . . . ?
C29 C24 C25 C26 -2.6(8) . . . . ?
C30 C31 C32 C33 2.0(11) . . . . ?
C31 C30 C35 C34 1.5(8) . . . . ?
C31 C32 C33 C34 0.3(11) . . . . ?
C32 C33 C34 C35 -1.5(10) . . . . ?
C33 C34 C35 C30 0.6(10) . . . . ?
C35 C30 C31 C32 -2.8(9) . . . . ?
C201 C202 C203 C204 -1.0(7) . . . . ?
C201 C202 C203 C207 179.2(5) . . . . ?
C202 C201 C206 C205 0.1(7) . . . . ?
C202 C201 B200 C209 88.5(5) . . . . ?
C202 C201 B200 C217 -150.3(4) . . . . ?
C202 C201 B200 C225 -33.4(6) . . . . ?
C202 C203 C204 C205 0.7(7) . . . . ?
C202 C203 C207 F1 65.6(6) . . . . ?
C202 C203 C207 F2 -170.9(5) . . . . ?
C202 C203 C207 F3 -52.5(6) . . . . ?
C203 C204 C205 C206 0.0(7) . . . . ?
C203 C204 C205 C208 179.1(5) . . . . ?
C204 C203 C207 F1 -114.1(5) . . . . ?
C204 C203 C207 F2 9.4(8) . . . . ?
C204 C203 C207 F3 127.8(5) . . . . ?
C204 C205 C206 C201 -0.4(7) . . . . ?
C204 C205 C208 F4 52.3(6) . . . . ?
C204 C205 C208 F5 -65.7(7) . . . . ?
C204 C205 C208 F6 175.5(5) . . . . ?
C206 C201 C202 C203 0.6(7) . . . . ?
C206 C201 B200 C209 -81.3(5) . . . . ?
C206 C201 B200 C217 39.9(6) . . . . ?
C206 C201 B200 C225 156.7(4) . . . . ?
C206 C205 C208 F4 -128.6(5) . . . . ?
C206 C205 C208 F5 113.4(5) . . . . ?
C206 C205 C208 F6 -5.4(8) . . . . ?
C207 C203 C204 C205 -179.6(5) . . . . ?
C208 C205 C206 C201 -179.4(5) . . . . ?
C209 C210 C211 C212 -0.8(8) . . . . ?
C209 C210 C211 C215 179.8(5) . . . . ?
C210 C209 C214 C213 -0.5(7) . . . . ?
C210 C209 B200 C201 -85.3(5) . . . . ?
C210 C209 B200 C217 153.9(4) . . . . ?
C210 C209 B200 C225 37.3(6) . . . . ?
C210 C211 C212 C213 -1.4(8) . . . . ?
C210 C211 C215 F7 79.8(7) . . . . ?
C210 C211 C215 F8 -39.8(8) . . . . ?
C210 C211 C215 F9 -158.5(6) . . . . ?
C211 C212 C213 C214 2.6(8) . . . . ?
C211 C212 C213 C216 -178.0(5) . . . . ?
C212 C211 C215 F7 -99.5(7) . . . . ?
C212 C211 C215 F8 140.8(6) . . . . ?
C212 C211 C215 F9 22.1(8) . . . . ?
C212 C213 C214 C209 -1.6(8) . . . . ?
C212 C213 C216 F10 50.8(8) . . . . ?
C212 C213 C216 F11 -65.3(7) . . . . ?
C212 C213 C216 F12 175.6(6) . . . . ?
C214 C209 C210 C211 1.7(7) . . . . ?
C214 C209 B200 C201 87.7(5) . . . . ?
C214 C209 B200 C217 -33.2(6) . . . . ?
C214 C209 B200 C225 -149.7(4) . . . . ?
C214 C213 C216 F10 -129.7(6) . . . . ?
C214 C213 C216 F11 114.1(6) . . . . ?
C214 C213 C216 F12 -5.0(8) . . . . ?
C215 C211 C212 C213 178.0(5) . . . . ?
C216 C213 C214 C209 179.0(5) . . . . ?
C217 C218 C219 C220 -0.2(8) . . . . ?
C217 C218 C219 C223 -176.3(5) . . . . ?
C217 C218 C219 C323 172.2(6) . . . . ?
C218 C217 C222 C221 0.9(7) . . . . ?
C218 C217 B200 C201 -153.9(4) . . . . ?
C218 C217 B200 C209 -38.9(6) . . . . ?
C218 C217 B200 C225 83.2(5) . . . . ?
C218 C219 C220 C221 0.7(8) . . . . ?
C218 C219 C223 F13 -55.8(8) . . . . ?
C218 C219 C223 F14 64.5(7) . . . . ?
C218 C219 C223 F15 -176.1(6) . . . . ?
C218 C219 C323 F113 110.6(9) . . . . ?
C218 C219 C323 F114 -130.0(8) . . . . ?
C218 C219 C323 F115 -8.7(10) . . . . ?
C219 C220 C221 C222 -0.4(7) . . . . ?
C219 C220 C221 C224 176.9(5) . . . . ?
C220 C219 C223 F13 128.2(6) . . . . ?
C220 C219 C223 F14 -111.5(6) . . . . ?
C220 C219 C223 F15 7.8(8) . . . . ?
C220 C219 C323 F113 -76.6(9) . . . . ?
C220 C219 C323 F114 42.9(10) . . . . ?
C220 C219 C323 F115 164.1(8) . . . . ?
C220 C221 C222 C217 -0.5(7) . . . . ?
C220 C221 C224 F16 14.7(8) . . . . ?
C220 C221 C224 F17 -106.8(6) . . . . ?
C220 C221 C224 F18 136.9(5) . . . . ?
C222 C217 C218 C219 -0.6(7) . . . . ?
C222 C217 B200 C201 34.3(6) . . . . ?
C222 C217 B200 C209 149.3(4) . . . . ?
C222 C217 B200 C225 -88.7(5) . . . . ?
C222 C221 C224 F16 -168.1(5) . . . . ?
C222 C221 C224 F17 70.4(6) . . . . ?
C222 C221 C224 F18 -45.9(7) . . . . ?
C223 C219 C220 C221 176.6(5) . . . . ?
C223 C219 C323 F113 52(3) . . . . ?
C223 C219 C323 F114 171(3) . . . . ?
C223 C219 C323 F115 -67(3) . . . . ?
C224 C221 C222 C217 -177.7(5) . . . . ?
C225 C226 C227 C228 -0.4(8) . . . . ?
C225 C226 C227 C231 -173.8(5) . . . . ?
C225 C226 C227 C331 176.3(5) . . . . ?
C226 C225 C230 C229 -0.6(7) . . . . ?
C226 C225 B200 C201 145.7(4) . . . . ?
C226 C225 B200 C209 29.8(6) . . . . ?
C226 C225 B200 C217 -92.3(5) . . . . ?
C226 C227 C228 C229 -0.7(8) . . . . ?
C226 C227 C231 F19 -148.2(7) . . . . ?
C226 C227 C231 F20 92.5(8) . . . . ?
C226 C227 C231 F21 -27.7(9) . . . . ?
C226 C227 C331 F119 58.0(9) . . . . ?
C226 C227 C331 F120 -61.7(9) . . . . ?
C226 C227 C331 F121 178.1(8) . . . . ?
C227 C228 C229 C230 1.2(7) . . . . ?
C227 C228 C229 C232 -177.3(5) . . . . ?
C228 C227 C231 F19 38.3(9) . . . . ?
C228 C227 C231 F20 -81.0(9) . . . . ?
C228 C227 C231 F21 158.8(8) . . . . ?
C228 C227 C331 F119 -125.4(9) . . . . ?
C228 C227 C331 F120 114.9(9) . . . . ?
C228 C227 C331 F121 -5.2(10) . . . . ?
C228 C229 C230 C225 -0.5(7) . . . . ?
C228 C229 C232 F22 3.7(7) . . . . ?
C228 C229 C232 F23 124.5(5) . . . . ?
C228 C229 C232 F24 -118.1(5) . . . . ?
C230 C225 C226 C227 1.0(7) . . . . ?
C230 C225 B200 C201 -43.0(6) . . . . ?
C230 C225 B200 C209 -158.9(4) . . . . ?
C230 C225 B200 C217 79.0(5) . . . . ?
C230 C229 C232 F22 -174.8(5) . . . . ?
C230 C229 C232 F23 -54.0(6) . . . . ?
C230 C229 C232 F24 63.4(6) . . . . ?
C231 C227 C228 C229 172.7(5) . . . . ?
C231 C227 C331 F119 -50(3) . . . . ?
C231 C227 C331 F120 -170(4) . . . . ?
C231 C227 C331 F121 70(3) . . . . ?
C232 C229 C230 C225 178.0(4) . . . . ?
C323 C219 C220 C221 -172.3(5) . . . . ?
C323 C219 C223 F13 71(3) . . . . ?
C323 C219 C223 F14 -168(3) . . . . ?
C323 C219 C223 F15 -49(2) . . . . ?
C331 C227 C228 C229 -177.2(5) . . . . ?
C331 C227 C231 F19 -71(3) . . . . ?
C331 C227 C231 F20 169(4) . . . . ?
C331 C227 C231 F21 49(3) . . . . ?
B200 C201 C202 C203 -169.6(4) . . . . ?
B200 C201 C206 C205 170.6(4) . . . . ?
B200 C209 C210 C211 175.2(5) . . . . ?
B200 C209 C214 C213 -174.0(4) . . . . ?
B200 C217 C218 C219 -172.9(4) . . . . ?
B200 C217 C222 C221 173.2(4) . . . . ?
B200 C225 C226 C227 172.8(5) . . . . ?
B200 C225 C230 C229 -172.4(4) . . . . ?

_shelx_res_file                  
;
TITL 0039abc13
CELL 0.71073 12.840706 13.682823 19.128674 73.1727 79.4153 85.7285
ZERR 2 0.000124 0.000186 0.000369 0.0014 0.0012 0.0009
LATT 1
 
SFAC C H B F Ir N
UNIT 134 102 2 48 2 6
SADI 0.01 C223 F13 C223 F14 C223 F15 C323 F113 C323 F114 C323 F115
SADI 0.01 F13 F14 F14 F15 F15 F13 F113 F114 F114 F115 F115 F113
SADI 0.01 C219 F13 C219 F14 C219 F15 C219 F113 C219 F114 C219 F115
SADI 0.01 C219 C223 C219 C323
SADI 0.01 C231 F19 C231 F20 C231 F21 C331 F119 C331 F120 C331 F121
SADI 0.01 F19 F20 F20 F21 F21 F19 F119 F120 F120 F121 F121 F119
SADI 0.01 C227 F19 C227 F20 C227 F21 C227 F119 C227 F120 C227 F121
SADI 0.01 C227 C231 C227 C331
SIMU 0.01 0.02 1.7 $F C231 C331 C223 C323
ISOR 0.01 0.02 $F C231 C331 C223 C323
EADP C231 C331
EADP C223 C323
 
L.S. 5
PLAN  20
TEMP -123(2)
BOND $H
CONF
fmap 2
acta 52.744
more -3
SHEL 7 0.8
REM <HKL>/Users/adrian/Desktop/0039abc13/0039abc13.hkl</HKL>
 
WGHT    0.032600   15.747600
FVAR       1.16724   0.67480   0.54079
IR1   5    0.701344    0.782069    0.749630    11.00000    0.02134    0.01964 =
         0.04597   -0.01043   -0.00687    0.00213
N1    6    0.881367    0.629720    0.729339    11.00000    0.02661    0.02053 =
         0.04016   -0.00779   -0.00551    0.00071
N2    6    0.837574    0.638456    0.843711    11.00000    0.02912    0.03384 =
         0.02865   -0.00950   -0.00884    0.00750
N3    6    0.783343    0.812902    0.633260    11.00000    0.05394    0.03638 =
         0.04644   -0.01353   -0.01447   -0.00236
C1    1    0.544994    0.855883    0.786130    11.00000    0.02826    0.03663 =
         0.05202   -0.01705   -0.00194    0.00558
AFIX  13
H1    2    0.552128    0.906900    0.813199    11.00000   -1.20000
AFIX   0
C2    1    0.569376    0.893158    0.712020    11.00000    0.02962    0.02097 =
         0.05884   -0.00856   -0.01946    0.00633
AFIX  13
H2    2    0.590231    0.966362    0.694708    11.00000   -1.20000
AFIX   0
C3    1    0.517397    0.859420    0.657314    11.00000    0.06564    0.03860 =
         0.07913   -0.01164   -0.04757    0.00063
AFIX  23
H3A   2    0.444382    0.888564    0.658649    11.00000   -1.20000
H3B   2    0.557019    0.888609    0.606736    11.00000   -1.20000
AFIX   0
C4    1    0.512285    0.745067    0.671498    11.00000    0.07227    0.04391 =
         0.06066   -0.01439   -0.03494   -0.00781
AFIX  23
H4A   2    0.516584    0.730011    0.623434    11.00000   -1.20000
H4B   2    0.442618    0.721965    0.701671    11.00000   -1.20000
AFIX   0
C5    1    0.598628    0.683910    0.710742    11.00000    0.03762    0.02654 =
         0.05828   -0.02148   -0.00453   -0.00655
AFIX  13
H5    2    0.640482    0.637222    0.683811    11.00000   -1.20000
AFIX   0
C6    1    0.586532    0.647465    0.785310    11.00000    0.02872    0.02393 =
         0.06900   -0.01101   -0.01606   -0.00444
AFIX  13
H6    2    0.621299    0.579065    0.803067    11.00000   -1.20000
AFIX   0
C7    1    0.489463    0.666788    0.837362    11.00000    0.05749    0.05081 =
         0.06061   -0.01724    0.00395   -0.02327
AFIX  23
H7A   2    0.502431    0.638098    0.888896    11.00000   -1.20000
H7B   2    0.429594    0.629844    0.831590    11.00000   -1.20000
AFIX   0
C8    1    0.457194    0.779951    0.825319    11.00000    0.04191    0.05472 =
         0.06108   -0.01668    0.00781   -0.00563
AFIX  23
H8A   2    0.398883    0.795162    0.796076    11.00000   -1.20000
H8B   2    0.428919    0.791118    0.874226    11.00000   -1.20000
AFIX   0
C9    1    0.815665    0.678420    0.774341    11.00000    0.03533    0.03090 =
         0.04844   -0.01271   -0.00695   -0.00245
C10   1    0.949324    0.563978    0.772475    11.00000    0.04580    0.03921 =
         0.05603   -0.02025   -0.01308    0.01195
AFIX  43
H10   2    1.004778    0.522244    0.755347    11.00000   -1.20000
AFIX   0
C11   1    0.922135    0.570469    0.842232    11.00000    0.04274    0.04168 =
         0.05857   -0.01347   -0.01609    0.01075
AFIX  43
H11   2    0.955216    0.534665    0.883160    11.00000   -1.20000
AFIX   0
C12   1    0.774247    0.674458    0.903925    11.00000    0.03621    0.04727 =
         0.04656   -0.01046   -0.00463   -0.00354
C13   1    0.691346    0.749873    0.871039    11.00000    0.04318    0.03822 =
         0.03523   -0.00972    0.00661   -0.00337
AFIX  23
H13A  2    0.697970    0.814970    0.882512    11.00000   -1.20000
H13B  2    0.620294    0.723098    0.895611    11.00000   -1.20000
AFIX   0
C14   1    0.842168    0.721169    0.941761    11.00000    0.06524    0.07211 =
         0.05852   -0.03525   -0.02729    0.01455
AFIX 137
H14A  2    0.883104    0.776532    0.904955    11.00000   -1.50000
H14B  2    0.890740    0.668846    0.965739    11.00000   -1.50000
H14C  2    0.796784    0.748475    0.979169    11.00000   -1.50000
AFIX   0
C15   1    0.724421    0.578523    0.960187    11.00000    0.05677    0.05842 =
         0.05580    0.00306   -0.00058    0.00666
AFIX 137
H15A  2    0.780532    0.529495    0.976959    11.00000   -1.50000
H15B  2    0.678932    0.547646    0.936862    11.00000   -1.50000
H15C  2    0.681912    0.597032    1.002747    11.00000   -1.50000
AFIX   0
C16   1    0.875485    0.641168    0.654435    11.00000    0.05071    0.04461 =
         0.05361   -0.02374   -0.01043    0.00553
AFIX  23
H16A  2    0.816332    0.600004    0.652623    11.00000   -1.20000
H16B  2    0.941753    0.613105    0.631210    11.00000   -1.20000
AFIX   0
C17   1    0.859605    0.747690    0.610083    11.00000    0.03016    0.03437 =
         0.03040   -0.01771   -0.00549    0.00081
C18   1    0.919615    0.778733    0.539890    11.00000    0.06753    0.06773 =
         0.04220   -0.01812   -0.00786    0.00856
AFIX  43
H18   2    0.970816    0.732608    0.523738    11.00000   -1.20000
AFIX   0
C19   1    0.907123    0.874772    0.492764    11.00000    0.09055    0.07767 =
         0.04223   -0.00717   -0.00020    0.01813
AFIX  43
H19   2    0.948592    0.895143    0.444626    11.00000   -1.20000
AFIX   0
C20   1    0.833970    0.939050    0.517235    11.00000    0.09020    0.05919 =
         0.04009   -0.00484   -0.00363    0.00447
AFIX  43
H20   2    0.824598    1.006540    0.486925    11.00000   -1.20000
AFIX   0
C21   1    0.771850    0.904992    0.588046    11.00000    0.07133    0.04443 =
         0.04621   -0.01554   -0.02713    0.01380
AFIX  43
H21   2    0.719347    0.950209    0.604035    11.00000   -1.20000
AFIX   0
C22   1    0.802168    0.896991    0.749237    11.00000    0.02898    0.01985 =
         0.03287   -0.00647   -0.00310   -0.00164
C23   1    0.906593    0.880424    0.745687    11.00000    0.02749    0.02315 =
         0.03202   -0.01225   -0.00205    0.00128
AFIX  43
H23   2    0.932469    0.815993    0.739621    11.00000   -1.20000
AFIX   0
C24   1    0.758841    1.002526    0.748168    11.00000    0.02602    0.02181 =
         0.05057   -0.01194   -0.00919    0.00105
C25   1    0.775375    1.080526    0.682797    11.00000    0.03546    0.02730 =
         0.05604   -0.00968   -0.00688   -0.00078
AFIX  43
H25   2    0.816595    1.066793    0.639940    11.00000   -1.20000
AFIX   0
C26   1    0.733262    1.178935    0.677899    11.00000    0.04177    0.02399 =
         0.06944   -0.00159   -0.01372   -0.00012
AFIX  43
H26   2    0.744310    1.230464    0.631853    11.00000   -1.20000
AFIX   0
C27   1    0.676260    1.201037    0.739259    11.00000    0.04753    0.02676 =
         0.08813   -0.01913   -0.01265    0.01075
AFIX  43
H27   2    0.647192    1.267736    0.736296    11.00000   -1.20000
AFIX   0
C28   1    0.661527    1.125867    0.805098    11.00000    0.07078    0.03799 =
         0.07090   -0.02805    0.00095    0.01067
AFIX  43
H28   2    0.623089    1.141245    0.848179    11.00000   -1.20000
AFIX   0
C29   1    0.701966    1.026965    0.810109    11.00000    0.06290    0.02810 =
         0.05479   -0.01444   -0.00668    0.00373
AFIX  43
H29   2    0.690427    0.975913    0.856376    11.00000   -1.20000
AFIX   0
C30   1    0.987177    0.949321    0.749969    11.00000    0.02777    0.02118 =
         0.04100   -0.01120   -0.00872    0.00418
C31   1    0.984172    0.987380    0.810024    11.00000    0.04551    0.05431 =
         0.05651   -0.03219   -0.00595   -0.00148
AFIX  43
H31   2    0.923229    0.976893    0.847722    11.00000   -1.20000
AFIX   0
C32   1    1.068142    1.040364    0.816215    11.00000    0.06499    0.05570 =
         0.07247   -0.03790   -0.02424   -0.00214
AFIX  43
H32   2    1.065050    1.063833    0.858701    11.00000   -1.20000
AFIX   0
C33   1    1.155027    1.059128    0.762028    11.00000    0.05355    0.03668 =
         0.08144   -0.01595   -0.02611   -0.01285
AFIX  43
H33   2    1.212464    1.095296    0.766804    11.00000   -1.20000
AFIX   0
C34   1    1.159608    1.025675    0.700336    11.00000    0.04692    0.05521 =
         0.05945   -0.00608   -0.00618   -0.02136
AFIX  43
H34   2    1.219309    1.039914    0.661704    11.00000   -1.20000
AFIX   0
C35   1    1.076349    0.971048    0.695104    11.00000    0.03997    0.04205 =
         0.03691   -0.00821   -0.00603   -0.00899
AFIX  43
H35   2    1.080287    0.947588    0.652533    11.00000   -1.20000
AFIX   0
 
F1    4    0.251531    0.662367    0.924130    11.00000    0.04346    0.10093 =
         0.04194   -0.04020    0.00267   -0.02097
F2    4    0.126086    0.758665    0.879887    11.00000    0.15995    0.05201 =
         0.04729   -0.02298   -0.00562    0.04668
F3    4    0.099999    0.601982    0.937155    11.00000    0.03264    0.07058 =
         0.03867   -0.02308    0.00324   -0.00618
F4    4    0.271086    0.843358    0.603702    11.00000    0.06361    0.04648 =
         0.06036    0.01405   -0.01395   -0.01267
F5    4    0.120573    0.787772    0.605606    11.00000    0.05215    0.07529 =
         0.05381    0.00101   -0.02738    0.01401
F6    4    0.257329    0.722830    0.555259    11.00000    0.14662    0.06376 =
         0.02597   -0.00382    0.00113    0.03802
F7    4   -0.119445    0.329074    0.922126    11.00000    0.14812    0.07261 =
         0.09094   -0.03906    0.06850   -0.02492
F8    4   -0.030722    0.192921    0.947134    11.00000    0.06699    0.15134 =
         0.06284    0.03168    0.01666    0.00280
F9    4   -0.158034    0.202558    0.892417    11.00000    0.07872    0.13897 =
         0.08144   -0.04250    0.02782   -0.06599
F10   4   -0.098391    0.403298    0.616598    11.00000    0.11350    0.15618 =
         0.10892   -0.08157   -0.08354    0.08559
F11   4   -0.031354    0.262473    0.610150    11.00000    0.07957    0.09228 =
         0.05788   -0.04087   -0.01074   -0.02577
F12   4    0.061362    0.392243    0.561054    11.00000    0.09843    0.13107 =
         0.04637    0.00866   -0.03517   -0.06042
PART 1
F13   4    0.432700    0.093817    0.633521    21.00000    0.07541    0.02971 =
         0.08804   -0.02039   -0.01514    0.00618
F14   4    0.361910    0.186666    0.543736    21.00000    0.08618    0.05853 =
         0.07724   -0.04186   -0.02123   -0.01622
F15   4    0.528309    0.164737    0.529171    21.00000    0.07988    0.08616 =
         0.10701   -0.07852    0.04421   -0.03090
PART 0
F16   4    0.693540    0.479235    0.510037    11.00000    0.07439    0.09744 =
         0.09240   -0.06716    0.05102   -0.04658
F17   4    0.696435    0.480719    0.621211    11.00000    0.04254    0.07934 =
         0.09347   -0.01189   -0.03223   -0.01455
F18   4    0.603475    0.589758    0.555947    11.00000    0.04980    0.03555 =
         0.07392   -0.00683    0.00063   -0.00975
PART 1
F19   4    0.356859    0.006422    1.018085    31.00000    0.09286    0.04495 =
         0.04094   -0.00238    0.00153   -0.00401
F20   4    0.414909   -0.012502    0.912152    31.00000    0.11064    0.03029 =
         0.08483   -0.02629    0.01181   -0.00097
F21   4    0.252123    0.021306    0.941637    31.00000    0.07769    0.04123 =
         0.12515    0.01620   -0.05004   -0.02028
PART 0
F22   4    0.614105    0.273324    0.977000    11.00000    0.06068    0.06159 =
         0.06486    0.00048   -0.04187   -0.00264
F23   4    0.637555    0.380603    0.869951    11.00000    0.03953    0.08419 =
         0.05299   -0.01184   -0.00970   -0.01515
F24   4    0.530689    0.417324    0.957654    11.00000    0.04942    0.07573 =
         0.09797   -0.05909   -0.02241    0.00226
PART 2
F113  4    0.446531    0.189214    0.513593   -21.00000    0.11309    0.05909 =
         0.07180   -0.04041   -0.02817    0.00403
F114  4    0.564321    0.129676    0.579865   -21.00000    0.05808    0.04150 =
         0.06660   -0.03583    0.00533    0.00652
F115  4    0.401589    0.102160    0.625945   -21.00000    0.04395    0.03264 =
         0.08608   -0.02695    0.01514   -0.00575
F119  4    0.337056   -0.003997    0.905068   -31.00000    0.13358    0.03658 =
         0.08691   -0.02359   -0.00890   -0.02229
F120  4    0.232576    0.042946    0.988721   -31.00000    0.06215    0.03850 =
         0.10758    0.00659   -0.01124   -0.01269
F121  4    0.389052   -0.003939    1.004182   -31.00000    0.05406    0.03550 =
         0.06941    0.01218   -0.01867    0.01141
PART 0
C201  1    0.267046    0.507303    0.755781    11.00000    0.01920    0.02761 =
         0.02785   -0.00756   -0.00410   -0.00044
C202  1    0.237722    0.539211    0.819865    11.00000    0.02686    0.02869 =
         0.02690   -0.00725   -0.00668    0.00093
AFIX  43
H202  2    0.241601    0.491389    0.866594    11.00000   -1.20000
AFIX   0
C203  1    0.202900    0.639057    0.817525    11.00000    0.02586    0.02997 =
         0.03106   -0.01110   -0.00403    0.00215
C204  1    0.197741    0.711321    0.750615    11.00000    0.02627    0.02523 =
         0.03603   -0.00774   -0.00225    0.00191
AFIX  43
H204  2    0.174831    0.779527    0.748757    11.00000   -1.20000
AFIX   0
C205  1    0.227042    0.681350    0.686079    11.00000    0.02326    0.03220 =
         0.02942   -0.00388   -0.00349    0.00270
C206  1    0.260394    0.582059    0.688817    11.00000    0.02245    0.03189 =
         0.02445   -0.00777   -0.00390    0.00070
AFIX  43
H206  2    0.279453    0.563910    0.643739    11.00000   -1.20000
AFIX   0
C207  1    0.171633    0.666860    0.888774    11.00000    0.04483    0.03600 =
         0.03211   -0.01347   -0.00223    0.00455
C208  1    0.220609    0.757746    0.612815    11.00000    0.04240    0.03788 =
         0.03698   -0.00374   -0.00568    0.00918
C209  1    0.171344    0.349763    0.757262    11.00000    0.02937    0.02204 =
         0.03180   -0.01032   -0.00670    0.00218
C210  1    0.097869    0.315650    0.822796    11.00000    0.03073    0.02889 =
         0.03364   -0.01103   -0.00490    0.00033
AFIX  43
H210  2    0.119420    0.309310    0.868866    11.00000   -1.20000
AFIX   0
C211  1   -0.005067    0.290820    0.822882    11.00000    0.03098    0.03172 =
         0.04386   -0.01374   -0.00007   -0.00074
C212  1   -0.040180    0.299964    0.757450    11.00000    0.02832    0.03688 =
         0.05402   -0.01809   -0.00886   -0.00121
AFIX  43
H212  2   -0.110049    0.281599    0.757354    11.00000   -1.20000
AFIX   0
C213  1    0.029363    0.336746    0.691708    11.00000    0.03614    0.03132 =
         0.04015   -0.01415   -0.01345    0.00363
C214  1    0.132831    0.359812    0.691771    11.00000    0.03222    0.02694 =
         0.02939   -0.00924   -0.00728    0.00067
AFIX  43
H214  2    0.178967    0.383210    0.645728    11.00000   -1.20000
AFIX   0
C215  1   -0.078590    0.254655    0.895433    11.00000    0.03353    0.05038 =
         0.05301   -0.01610    0.00817   -0.00893
C216  1   -0.008317    0.350489    0.620023    11.00000    0.04145    0.05981 =
         0.05192   -0.02184   -0.01967    0.00241
C217  1    0.376859    0.373572    0.686241    11.00000    0.02834    0.02602 =
         0.02472   -0.00805   -0.00770    0.00433
C218  1    0.377290    0.288574    0.659725    11.00000    0.03346    0.02761 =
         0.03195   -0.00769   -0.00244   -0.00410
AFIX  43
H218  2    0.321119    0.241756    0.679714    11.00000   -1.20000
AFIX   0
C219  1    0.457254    0.270301    0.605041    11.00000    0.04410    0.02862 =
         0.03607   -0.01522   -0.00324    0.00166
C220  1    0.540367    0.336329    0.574071    11.00000    0.03531    0.03315 =
         0.03232   -0.01510   -0.00173    0.00558
AFIX  43
H220  2    0.594557    0.324091    0.536289    11.00000   -1.20000
AFIX   0
C221  1    0.542397    0.421199    0.599803    11.00000    0.02793    0.02905 =
         0.03180   -0.00896   -0.00884    0.00289
C222  1    0.462155    0.438724    0.654983    11.00000    0.02626    0.02656 =
         0.02821   -0.01047   -0.00748    0.00313
AFIX  43
H222  2    0.465649    0.497006    0.671887    11.00000   -1.20000
AFIX   0
PART 1
C223  1    0.444823    0.179342    0.578007    21.00000    0.06141    0.04379 =
         0.06504   -0.03155    0.00637   -0.00689
PART 0
C224  1    0.633171    0.491447    0.570864    11.00000    0.03013    0.04228 =
         0.04557   -0.01934   -0.00093   -0.00097
C225  1    0.340985    0.319271    0.828728    11.00000    0.02947    0.02614 =
         0.02422   -0.01098   -0.00258    0.00434
C226  1    0.317013    0.216524    0.862885    11.00000    0.03538    0.02881 =
         0.03320   -0.01147   -0.01007    0.00267
AFIX  43
H226  2    0.263109    0.187413    0.847777    11.00000   -1.20000
AFIX   0
C227  1    0.369249    0.155630    0.918086    11.00000    0.04036    0.02655 =
         0.03909   -0.00748   -0.00910    0.00520
C228  1    0.448976    0.194767    0.941613    11.00000    0.03629    0.03168 =
         0.03492   -0.00921   -0.01355    0.01251
AFIX  43
H228  2    0.484321    0.153529    0.979781    11.00000   -1.20000
AFIX   0
C229  1    0.475168    0.295245    0.907860    11.00000    0.02949    0.03544 =
         0.02929   -0.01295   -0.00671    0.00771
C230  1    0.422264    0.356527    0.852792    11.00000    0.02822    0.02492 =
         0.03084   -0.00933   -0.00390    0.00291
AFIX  43
H230  2    0.442030    0.425693    0.830954    11.00000   -1.20000
AFIX   0
PART 1
C231  1    0.348066    0.043266    0.947304    31.00000    0.06473    0.03394 =
         0.06188   -0.00850   -0.02256   -0.00110
PART 0
C232  1    0.563926    0.340015    0.928754    11.00000    0.03185    0.04183 =
         0.03574   -0.01040   -0.01128    0.00417
PART 2
C323  1    0.467845    0.173247    0.581685   -21.00000    0.06141    0.04379 =
         0.06504   -0.03155    0.00637   -0.00689
C331  1    0.331990    0.048155    0.954028   -31.00000    0.06473    0.03394 =
         0.06188   -0.00850   -0.02256   -0.00110
PART 0
B200  3    0.289335    0.387193    0.757458    11.00000    0.02964    0.02515 =
         0.02395   -0.00715   -0.00502    0.00049
HKLF 4
 
REM  0039abc13
REM R1 =  0.0481 for   12200 Fo > 4sig(Fo)  and  0.0512 for all   12888 data
REM    929 parameters refined using    500 restraints
 
END  
     
WGHT      0.0326     15.7481 

REM Highest difference peak  4.122,  deepest hole -2.789,  1-sigma level  0.113
Q1    1   0.7063  0.7911  0.7048  11.00000  0.05    4.12
Q2    1   0.7570  0.7001  0.8422  11.00000  0.05    1.87
Q3    1   0.9481  0.6786  0.5977  11.00000  0.05    1.41
Q4    1   0.9589  0.6066  0.6599  11.00000  0.05    1.41
Q5    1   0.8568  0.5618  0.7913  11.00000  0.05    1.40
Q6    1   0.8194  0.8313  0.5669  11.00000  0.05    1.38
Q7    1   0.8235  0.7094  0.6907  11.00000  0.05    1.37
Q8    1   0.7376  0.7419  0.9021  11.00000  0.05    1.31
Q9    1   0.9062  0.9151  0.5452  11.00000  0.05    1.30
Q10   1   0.8736  0.5822  0.9081  11.00000  0.05    1.28
Q11   1   0.7163  0.8562  0.6115  11.00000  0.05    1.24
Q12   1   0.7946  0.8127  0.4991  11.00000  0.05    1.11
Q13   1   0.8477  0.6259  0.9728  11.00000  0.05    1.03
Q14   1   0.7675  0.7067  0.9641  11.00000  0.05    1.00
Q15   1   0.6581  0.7775  0.7630  11.00000  0.05    0.86
Q16   1   0.6629  0.7431  0.7716  11.00000  0.05    0.86
Q17   1  -0.0474  0.2823  0.9470  11.00000  0.05    0.80
Q18   1  -0.1690  0.2857  0.8846  11.00000  0.05    0.78
Q19   1   0.5021  0.2009  0.5032  11.00000  0.05    0.75
Q20   1  -0.0249  0.4558  0.5844  11.00000  0.05    0.74

REM The information below was added by Olex2.
REM
REM R1 = 0.0481 for 12200 Fo > 4sig(Fo) and 0.0512 for all 90166 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 4.12, deepest hole -2.79
REM Mean Shift 0, Max Shift 0.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0512
REM R1_gt = 0.0481
REM wR_ref = 0.1110
REM GOOF = 1.131
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 90166
REM Reflections_gt = 12200
REM Parameters = n/a
REM Hole = -2.79
REM Peak = 4.12
REM Flack = n/a

;
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_scale_group_code
0 0 -3 947.445 43.5289 16
0 0 -3 1028.15 58.9781 11
0 0 3 989.594 59.2871 1
0 0 4 2252.6 101.903 1
0 0 4 2285.37 100.89 4
0 0 -4 2194.89 75.932 16
0 0 -4 2261.13 101.28 11
0 0 5 161.971 28.8342 16
0 0 -5 190.856 28.3601 16
0 0 5 205.532 37.1393 4
0 0 -5 196.358 28.9995 13
0 0 -5 242.129 42.2619 11
0 0 5 190.967 42.7908 1
0 0 6 48940 570.906 4
0 0 6 49505.7 443.269 16
0 0 -6 49608 440.073 16
0 0 -6 49641.7 406.615 13
0 0 6 48069.7 571.071 1
0 0 -6 49412.6 570.879 11
0 0 7 583.237 56.2229 16
0 0 -7 598.685 52.1742 13
0 0 -7 491.38 71.9926 11
0 0 -7 508.863 52.7123 16
0 0 7 534.825 71.0098 1
0 0 7 586.968 72.4236 4
0 0 8 10308.1 309.2 1
0 0 -8 10786 312.709 11
0 0 8 10545.8 241.371 16
0 0 -8 11042.1 221.202 13
0 0 8 10746.7 308.282 4
0 0 -9 2936.95 174.768 11
0 0 9 3059.84 179.338 4
0 0 9 2873.16 137.049 16
0 0 9 2752.16 176.697 1
0 0 -9 2938.73 121.974 13
0 0 -10 10478.8 247.956 13
0 0 10 11746.4 292.114 16
0 0 -10 11017.4 354.684 11
0 0 10 10678.8 347.207 4
0 0 11 238.255 57.7138 16
0 0 11 238.334 65.8389 4
0 0 -11 272.87 47.1537 13
0 0 -11 333.728 67.8662 11
0 0 -12 12946.8 423.695 11
0 0 12 12387.1 410.961 4
0 0 -12 12570 292.092 13
0 0 12 13027.3 343.429 16
0 0 13 1328.92 144.544 4
0 0 -13 1284.16 147.535 11
0 0 13 685.449 104.813 16
0 0 -13 1328.36 99.8018 13
0 0 14 13555 465.902 4
0 0 -14 13373.9 335.681 5
0 0 -14 13775.4 326.852 13
0 0 -14 14423.8 487.075 11
0 0 15 377.593 97.9176 4
0 0 -15 294.89 57.2062 13
0 0 -15 326.655 60.9942 5
0 0 -15 325.111 94.0077 11
0 0 15 302.302 78.529 16
0 0 -16 9782.24 304.656 5
0 0 16 9486.36 423.189 4
0 0 -16 10057.2 437.933 11
0 0 -16 10462.7 299.61 13
0 0 17 117.085 72.377 4
0 0 -17 171.555 54.0886 5
0 0 -17 228.896 58.8356 13
0 0 -17 367.116 105.688 11
0 0 -18 2197.58 226.414 11
0 0 18 1996 212.878 4
0 0 -18 1809.17 132.759 13
0 0 -18 2127.8 153.58 5
0 0 -19 697.369 94.5746 5
0 0 19 676.879 135.2 4
0 0 -19 659.327 151.557 11
0 0 -19 647.132 87.2872 13
0 0 -20 2019.81 228.901 11
0 0 20 2493.53 250.288 4
0 0 -20 2360.92 165.63 5
0 0 21 140.263 79.9846 4
0 0 -21 152.794 90.1603 11
0 0 -22 1224.78 205.596 11
0 0 22 992.476 175.865 4
0 0 23 132.764 96.3959 4
0 0 -23 76.3174 90.8641 11
0 0 23 57.2836 83.2971 10
0 0 24 494.906 163.438 10
0 0 24 143.543 91.7353 4
0 0 -24 224.22 105.892 11
0 0 -24 214.672 95.4861 1
0 0 25 97.2735 89.1468 4
0 0 -25 125.471 127.098 11
0 0 -25 80.9508 90.9076 1
0 0 26 616.911 166.432 4
0 -1 26 39.7264 80.8238 4
0 -1 25 274.76 115.002 4
0 1 -24 103.127 116.54 1
0 1 -24 26.5133 73.5972 11
0 -1 24 -2.51919 100.816 10
0 -1 24 42.2058 91.1978 4
0 -1 23 1027.06 188.312 4
0 -1 23 481.9 148.452 10
0 1 -23 814.286 167.573 11
0 1 -23 1233.27 206.932 1
0 1 -22 111.609 96.23 11
0 -1 22 109.116 83.9042 4
0 1 -22 -72.4117 91.6095 1
0 -1 22 -37.3415 97.4596 10
0 -1 21 1588.64 214.671 4
0 1 -21 1417.99 212.701 11
0 1 -21 1562.69 213.085 1
0 -1 21 1123.16 190.395 10
0 1 -20 168.127 108.555 11
0 -1 20 295.723 113.175 4
0 -1 20 71.1785 65.9245 10
0 1 -19 834.898 94.9834 5
0 -1 19 724.442 139.475 4
0 1 -19 901.845 162.425 11
0 1 -18 162.182 40.579 13
0 1 -18 249.208 56.8057 5
0 1 -18 273.602 106.788 11
0 -1 18 146.544 81.6506 4
0 1 -17 997.714 100.718 5
0 1 -17 992.946 90.392 13
0 -1 17 1006.57 153.192 4
0 1 -17 1014.12 155.422 11
0 -1 17 745.175 40.2677 8
0 1 -16 282.526 52.0928 13
0 -1 16 81.8962 46.9554 16
0 -1 16 331.583 93.4437 4
0 1 -16 409.089 111.029 11
0 1 -16 292.18 59.9978 5
0 1 -15 2143.31 203.185 11
0 -1 15 2097.59 197.233 4
0 -1 15 2260.51 162.173 16
0 1 -15 2437.4 131.581 13
0 1 -15 2316.95 137.97 5
0 1 -14 451.696 62.3739 5
0 -1 14 269.323 65.3805 16
0 -1 14 407.947 94.0573 4
0 1 -14 409.365 56.8792 13
0 1 -14 377.718 95.2356 11
0 1 -13 2194.7 187.575 11
0 1 -13 2044.42 119.937 5
0 1 -13 1996.04 112.931 13
0 -1 13 2223.84 184.125 4
0 -1 13 1429.21 129.643 16
0 -1 12 380.349 81.6292 4
0 1 -12 462.474 55.5078 13
0 1 -12 468.825 95.4963 11
0 1 -12 400.502 57.3522 5
0 -1 12 204.644 63.6043 16
0 1 -11 4004.59 152.089 5
0 1 -11 4039.55 145.695 13
0 -1 11 4027.04 224.616 4
0 1 -11 3838.59 224.235 11
0 -1 11 3966.81 170.638 16
0 1 -10 104.894 28.8591 13
0 1 -10 102.098 55.7671 11
0 -1 10 225.472 42.8323 16
0 1 -10 122.561 33.5599 5
0 -1 10 198.525 58.3627 4
0 -1 9 11230.2 336.683 4
0 1 -9 10927.4 226.376 5
0 1 -9 11024.6 217.637 13
0 -1 9 11072.8 250.436 16
0 1 -9 11147.2 342.008 11
0 1 -8 3211.24 114.573 5
0 -1 8 3098.57 169.407 4
0 1 -8 3178.67 109.288 13
0 -1 8 3163.77 127.482 16
0 1 -8 2990.41 167.709 11
0 1 -7 26584.3 463.642 11
0 1 -7 27249.8 306.392 5
0 -1 7 25894 449.732 4
0 -1 7 26544.2 335.68 16
0 1 -7 27334.5 296.62 13
0 -1 6 1869.23 113.334 4
0 1 -6 1887.57 72.4183 13
0 -1 6 1970.34 84.7355 16
0 1 -6 1882.9 75.7629 5
0 1 -6 1798.09 114.608 11
0 -1 5 14443.4 283.497 4
0 1 -5 15233.4 182.994 13
0 1 -5 15022.4 189.308 5
0 1 -5 14811.2 292.809 11
0 -1 5 15069.3 213.507 16
0 1 -4 6231.69 172.157 11
0 1 -4 6078.35 102.964 13
0 -1 4 6166.78 103.043 13
0 1 -4 6288.61 106.341 5
0 -1 4 6050.62 164.927 4
0 1 -3 42509 391.637 11
0 -1 3 41767.1 375.431 4
0 -1 2 6473.35 123.266 4
0 -1 2 6282.05 133.615 10
0 1 -2 6348.29 128.577 11
0 -1 -3 77520.4 492.019 16
0 1 3 77802 472.8 1
0 -1 -4 23068.3 277.539 16
0 1 4 22892.9 302.107 1
0 -1 -4 22200 303.976 12
0 -1 -4 22204.8 305.042 11
0 -1 -5 18030.1 310.677 11
0 1 5 18606 308.077 1
0 -1 -5 18726.8 272.78 16
0 -1 -6 73.8392 36.2599 11
0 -1 -6 98.8026 29.9352 16
0 1 6 18.4829 29.3115 1
0 1 6 57.7987 32.2178 16
0 -1 -7 24505.1 357.704 16
0 1 7 25176.5 429.252 1
0 -1 -7 23393.4 424.231 11
0 1 7 26994.3 400.922 16
0 1 8 3392.73 172.628 1
0 -1 -8 3483.42 177.78 11
0 -1 -8 2552.97 123.366 16
0 1 9 11332.9 332.52 1
0 -1 -9 11142.4 332.526 11
0 -1 -9 11057 269.69 16
0 1 10 1333.17 126.03 4
0 1 10 1456.63 115.621 16
0 -1 -10 1417.76 134.078 11
0 1 10 1282.88 122.553 1
0 -1 -10 1340.04 99.1696 16
0 -1 -11 11962.1 381.687 11
0 -1 -11 12687.1 298.365 13
0 -1 -11 12658.4 314.081 16
0 1 11 12591.8 391.338 1
0 1 11 12880.4 399.175 4
0 -1 -12 54.431 29.7605 16
0 1 12 15.6766 45.6415 1
0 -1 -12 105.449 39.3854 13
0 1 12 1.49577 34.1027 16
0 1 12 52.1543 50.9899 4
0 -1 -12 -0.96582 53.1448 11
0 1 13 5931.89 299.189 1
0 1 13 5536.02 290.156 4
0 -1 -13 5528.94 213.126 13
0 -1 -13 5488.65 285.509 11
0 1 14 553.678 104.122 4
0 1 14 292.453 78.1128 1
0 -1 -14 560.177 75.6678 13
0 -1 -14 409.927 97.5819 11
0 1 15 6947.66 346.625 4
0 -1 -15 7206.53 352.54 11
0 -1 -16 90.6552 67.3161 11
0 1 16 42.4481 57.2069 4
0 -1 -16 11.855 31.6642 13
0 -1 -17 899.345 155.721 11
0 1 17 938.4 146.745 4
0 -1 -17 1095.56 112.35 13
0 -1 -18 1153.18 168.55 11
0 -1 -18 1215.32 125.182 5
0 -1 -18 944.833 103.91 13
0 1 18 1248.57 171.945 4
0 -1 -19 1630.8 136.292 13
0 -1 -19 1826.7 155.572 5
0 -1 -19 1743.78 212.155 11
0 1 19 1784.23 208.863 4
0 1 20 63.2895 63.5783 4
0 -1 -20 98.4737 45.6799 13
0 -1 -20 191.06 97.1195 11
0 -1 -20 310.737 74.7092 5
0 1 21 1029.3 173.894 4
0 -1 -21 1058.86 122.215 5
0 -1 -21 1041.88 175.889 11
0 1 22 84.7685 85.8258 4
0 -1 -22 188.908 104.368 11
0 -1 -23 572.722 146.542 11
0 1 23 796.732 156.495 4
0 -1 -24 675.545 171.152 11
0 1 24 594.195 158.479 4
0 1 25 473.24 149.47 10
0 1 25 399.204 121.809 4
0 -1 -25 170.924 128.615 11
0 1 26 346.849 141.654 4
0 -2 25 251.73 114.163 4
0 2 -24 393.39 146.868 11
0 2 -24 310.485 132.993 1
0 -2 24 298.296 129.133 4
0 -2 24 219.436 104.04 10
0 2 -23 495.746 145.44 1
0 -2 23 247.109 95.2036 4
0 2 -23 440.953 131.325 11
0 -2 23 446.052 153.473 10
0 -2 22 526.432 133.055 4
0 2 -22 450.022 129.872 11
0 -2 22 356.21 132.899 10
0 2 -22 494.417 142.706 1
0 -2 21 282.551 103.562 4
0 2 -21 328.436 119.918 11
0 2 -21 157.95 96.3038 1
0 -2 21 263.452 122.043 10
0 -2 20 1113.33 168.98 4
0 2 -20 872.953 163.764 1
0 -2 20 1184.51 195.822 10
0 2 -20 1084.96 174.495 11
0 -2 19 16.5951 61.4534 4
0 -2 19 191.385 97.8103 10
0 2 -19 247.238 105.808 1
0 2 -19 27.7896 63.6017 11
0 2 -18 790.039 149.518 1
0 -2 18 1017.2 155.663 4
0 2 -18 920.711 154.037 11
0 -2 18 1029.01 164.753 10
0 -2 17 1109.72 170.85 10
0 2 -17 982.155 153.791 1
0 -2 17 1019.31 149.483 4
0 2 -17 1003.85 155.652 11
0 -2 16 1376.34 127.687 16
0 2 -16 1647.75 185.031 11
0 2 -16 1372.59 167.59 1
0 -2 16 1615.22 177.385 4
0 -2 16 1367.91 179.649 10
0 -2 15 1209.35 115.51 16
0 -2 15 1555.72 173.667 4
0 2 -15 1687.17 187.171 11
0 2 -15 1520.9 174.826 1
0 2 -15 1567.58 104.15 5
0 -2 15 1388.96 175.644 10
0 -2 14 6671.82 254.148 16
0 2 -14 6711.2 204.962 5
0 -2 14 6472.3 325.649 4
0 2 -14 6704.21 339.993 11
0 -2 13 1243.82 108.714 16
0 2 -13 1192.81 85.122 5
0 2 -13 1249.62 145.021 11
0 2 -13 1160.14 78.9759 13
0 -2 13 1026.93 128.117 4
0 -2 12 4322.8 179.341 16
0 -2 12 4258.84 240.832 4
0 2 -12 4287.54 152.304 5
0 2 -12 4466.11 146.8 13
0 2 -12 4555.82 258.642 11
0 2 -11 292.613 67.6745 11
0 2 -11 457.531 48.4689 13
0 -2 11 242.268 62.7192 4
0 -2 11 376.6 55.7468 16
0 2 -11 401.431 48.2175 5
0 2 -10 9779.27 207.286 5
0 -2 10 9543.08 330.854 4
0 2 -10 9589.42 197.67 13
0 -2 10 9097.66 238.24 16
0 2 -10 9162.89 332.797 11
0 2 -9 3964.01 91.1574 9
0 -2 9 4014.51 147.229 16
0 2 -9 3980.57 210.402 11
0 2 -9 4056.45 125.928 5
0 2 -9 4252.66 124.652 13
0 -2 9 3910.76 203.074 4
0 -2 8 5123.62 157.643 16
0 2 -8 5154.12 133.226 5
0 2 -8 5256.63 130.851 13
0 2 -8 5051.45 221.945 11
0 -2 8 4868.41 210.943 4
0 2 -7 23225.4 432.075 4
0 2 -7 21986.8 431.405 1
0 2 -7 22351.3 257.306 5
0 2 -7 22790.2 440.383 11
0 -2 7 21807.6 308.506 16
0 -2 7 21666.1 413.209 4
0 -2 6 32535.1 470.094 4
0 -2 6 32091 508.057 10
0 -2 6 33240.4 282.383 13
0 2 -6 33157.4 491.784 1
0 2 -6 33203.5 493.617 11
0 2 -6 34962.3 491.191 4
0 -2 5 3106.7 79.9829 13
0 -2 5 3056.12 148.372 10
0 2 -5 3305.61 140.531 4
0 -2 5 3004.45 134.493 4
0 2 -5 3117.18 141.825 1
0 2 -5 3156.22 141.537 11
0 -2 4 1444.95 50.6179 5
0 2 -4 1442.25 89.3409 1
0 2 -4 1406.42 87.6649 11
0 -2 4 1493.16 53.0347 13
0 -2 4 1507.8 85.5762 4
0 -2 4 1564.73 98.3183 10
0 2 -3 1769.98 87.2788 11
0 -2 3 1789.12 93.0223 10
0 -2 3 1638.46 79.9769 4
0 2 -3 1914 93.6824 1
0 -2 2 478.808 43.3548 10
0 -2 2 476.773 39.5686 4
0 2 -2 350.888 36.9893 11
0 2 -2 407.24 39.9795 1
0 -2 1 4600.86 112.062 10
0 2 -1 4800.1 118.6 1
0 2 -1 4642.61 105.248 11
0 -2 1 4729.54 106.069 2
0 -2 0 101282 424.084 15
0 -2 0 104294 477.05 10
0 2 0 104735 442.593 11
0 -2 0 104131 467.707 2
0 2 1 8337.52 115.744 3
0 -2 -2 67756.5 407.378 10
0 2 2 68533.3 418.764 1
0 -2 -3 7764.44 155.871 12
0 2 3 7736.61 155.427 1
0 -2 -4 2929.42 108.908 12
0 -2 -4 2941 124.483 16
0 2 4 3089.87 111.432 1
0 -2 -5 925.476 70.344 12
0 -2 -5 913.304 76.2886 16
0 2 5 883.497 69.604 1
0 -2 -6 34826.3 451.078 16
0 -2 -6 31108.9 437.962 12
0 2 6 32219.1 434.979 1
0 -2 -7 16184.6 346.084 11
0 -2 -7 16029 341.716 12
0 2 7 16359.9 338.832 1
0 -2 -7 16265.9 315.861 16
0 2 8 32817.7 518.618 1
0 -2 -8 34954.1 481.992 16
0 -2 -8 33134 534.869 11
0 2 9 5308.53 222.394 1
0 -2 -9 5731.56 205.66 16
0 -2 -9 5189.65 224.902 11
0 -2 -10 5551.82 210.385 16
0 2 10 5351.42 237.912 1
0 -2 -10 5410.4 245.627 11
0 -2 -11 294.877 61.0761 16
0 2 11 279.201 25.3178 9
0 2 11 222.711 65.5001 1
0 -2 -11 252.052 69.5014 11
0 -2 -12 2653.66 192.068 11
0 2 12 2540.45 186.094 1
0 -2 -12 1724.35 125.916 16
0 -2 -13 5940.53 235.192 13
0 2 13 5556.45 291.737 4
0 -2 -13 5982.53 297.463 11
0 2 13 5417.84 280.602 1
0 -2 -13 6217.35 247.871 16
0 2 14 7761.08 356.866 4
0 -2 -14 7589.61 348.787 11
0 -2 -14 7682.83 274.35 13
0 2 14 7626.94 346.619 1
0 -2 -14 7085.83 276.481 16
0 2 15 411.56 94.259 1
0 2 15 639.248 118.339 4
0 -2 -15 491.898 83.7322 13
0 -2 -15 251.745 81.4903 11
0 -2 -15 509.074 81.2008 16
0 2 16 2675.28 229.7 1
0 -2 -16 2660.32 171.41 13
0 2 16 2471.73 221.209 4
0 -2 -16 2292.73 212.223 11
0 -2 -17 828.024 137.258 11
0 -2 -17 967.367 112.565 13
0 2 17 970.982 146.458 1
0 2 17 909.909 141.743 4
0 -2 -18 105.532 53.4336 13
0 -2 -18 27.3638 65.5806 11
0 2 18 191.231 84.4385 4
0 -2 -19 1475.11 191.09 11
0 -2 -19 1474.53 140.979 13
0 2 19 1690.8 204.888 4
0 -2 -20 391.138 83.0145 13
0 -2 -20 304.268 126.074 11
0 2 20 439.874 131.225 4
0 -2 -20 371.135 81.799 5
0 2 21 376.238 119.291 4
0 -2 -21 348.872 78.015 13
0 -2 -21 393.061 83.4666 5
0 -2 -21 250.185 103.771 11
0 -2 -22 1250.66 195.22 11
0 -2 -22 709.599 117.091 5
0 2 22 988.957 181.537 4
0 -2 -23 631.845 154.629 11
0 2 23 409.395 124.717 4
0 -2 -24 483.16 171.584 11
0 2 24 623.422 152.804 4
0 2 25 811.493 178.401 4
0 -2 -25 222.21 116.666 11
0 2 26 502.329 153.939 4
0 -3 25 70.8283 84.2496 4
0 -3 24 124.133 100.984 4
0 -3 23 552.806 147.189 4
0 3 -23 670.156 165.253 1
0 -3 23 423.243 144.96 10
0 3 -23 539.786 162.719 11
0 -3 22 85.3919 79.7585 10
0 3 -22 64.7941 78.0088 1
0 3 -22 86.0622 92.3837 11
0 -3 22 -8.76987 72.1109 4
0 -3 21 1258.42 191.949 4
0 3 -21 844.673 165.816 1
0 3 -21 820.353 166.811 11
0 -3 21 843.032 175.301 10
0 3 -20 -167.933 95.6665 1
0 3 -20 43.7652 86.827 11
0 -3 20 107.035 69.6809 4
0 -3 20 26.9851 88.9471 10
0 3 -19 429.382 122.669 11
0 3 -19 697.366 142.631 1
0 -3 19 860.016 169.153 10
0 -3 19 575.732 127.789 4
0 3 -18 11.6496 69.585 11
0 3 -18 80.5709 74.4159 1
0 -3 18 159.03 85.0477 4
0 -3 18 161.682 85.9841 10
0 -3 17 1641.59 207.271 10
0 -3 17 1925.14 146.891 16
0 3 -17 1512.07 191.888 11
0 3 -17 1858.42 208.289 1
0 -3 17 1744.21 191.428 4
0 -3 16 183.074 59.6533 16
0 3 -16 407.426 111.242 1
0 -3 16 545.237 114.208 4
0 -3 16 609.422 135.288 10
0 3 -16 421.619 112.5 11
0 3 -15 2104.32 205.759 1
0 -3 15 1923.53 203.849 10
0 -3 15 1934.1 193.45 4
0 -3 15 1606.45 128.115 16
0 3 -15 1667.94 185.253 11
0 -3 14 536.099 115.118 10
0 3 -14 582.773 110.903 1
0 -3 14 621.121 78.8534 16
0 -3 14 561.911 107.872 4
0 3 -14 499.026 110.15 11
0 -3 13 181.501 78.1725 10
0 -3 13 121.532 57.0865 4
0 3 -13 207.669 73.4556 11
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10 2 -9 514.964 69.4216 1
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10 2 -6 1313.75 81.2686 1
10 2 -6 1386.33 77.7988 1
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10 2 -5 648.658 121.059 6
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10 3 -5 617.155 62.2618 1
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10 3 3 11964.7 445.713 8
10 3 3 12213.7 313.057 2
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10 3 4 2146.68 101.542 1
10 3 4 1935.37 105.47 10
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-10 -3 -4 1861.24 83.7882 1
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10 3 4 1922.23 172.605 14
10 3 4 1914.77 187.095 8
10 3 4 1886.94 133.111 2
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10 3 5 3938.38 198.904 12
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10 4 -4 271.787 79.263 3
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10 15 2 -108.173 67.1089 1
10 15 2 27.3131 88.7609 8
10 15 2 121.511 84.731 3
10 15 3 1556.25 200.155 1
10 15 3 1398.31 195.446 8
10 15 3 1830.86 245.89 3
-10 -15 -3 1617.29 238.369 12
10 15 4 185.675 97.063 3
10 15 4 8.20904 68.1103 1
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10 15 5 3332.11 320.689 3
10 15 5 3166.04 279.288 1
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10 15 6 103.12 89.9759 1
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10 15 7 1927.22 219.003 1
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10 15 8 13.4703 71.679 1
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10 15 9 1681.65 211.303 1
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10 15 10 207.644 104.949 1
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10 15 11 1940.42 227.593 1
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10 15 12 -139.768 68.8761 14
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10 15 15 888.033 160.906 14
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10 15 16 301.646 120.563 1
10 15 16 180.324 105.72 14
-10 -15 -16 156.879 115.41 12
10 15 17 852.316 187.899 1
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10 16 -1 -12.7615 75.682 1
10 16 0 776.107 164.909 1
10 16 1 81.7706 83.3052 1
10 16 2 815.19 160.885 1
10 16 2 1045.81 171.597 8
10 16 3 119.905 82.9908 8
10 16 3 232.495 119.26 3
10 16 3 176.323 95.3913 1
10 16 4 929.262 191.914 3
10 16 4 1032.46 174.371 1
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10 16 5 249.759 121.548 3
10 16 5 185.334 86.2178 1
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10 16 6 2099.38 263.052 3
10 16 6 1839.76 224.747 1
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10 16 7 72.88 79.7987 1
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10 16 8 2265.64 250.221 1
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10 16 9 240.064 116.178 1
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10 16 10 2205.52 248.727 1
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10 16 11 27.3334 73.4717 1
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10 16 12 1424.13 208.756 1
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10 16 13 197.528 103.4 1
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10 16 14 1524.3 223.217 1
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10 16 15 148.492 97.193 1
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10 16 17 -70.9021 82.7592 1
10 16 17 17.8016 73.4722 14
10 17 2 105.009 84.7462 1
10 17 3 737.8 161.764 1
10 17 4 240.756 110.031 1
10 17 5 1087.39 186.042 1
10 17 6 164.742 104.81 1
10 17 7 796.037 165.402 1
10 17 8 93.0318 93.226 1
10 17 9 1026.29 183.799 1
10 17 10 160.566 97.7616 1
10 17 11 1025.38 190.224 1
10 17 12 570.807 158.835 1
10 17 13 1600.83 219.055 1
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11 -15 -7 203.858 133.979 5
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11 -15 -5 156.251 117.801 5
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11 -14 -6 95.902 86.9995 5
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11 -14 -4 56.9998 115.621 7
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11 -14 -3 2648.52 335.357 7
11 -14 -2 -11.0624 79.4023 5
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11 -13 -10 666.963 167.314 5
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11 -13 -9 33.5347 78.5198 5
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11 -13 -9 87.3187 111.014 7
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11 -13 -8 824.577 189.416 7
11 -13 -7 295.034 129.641 5
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11 -13 -7 321.812 138.148 13
11 -13 -6 1312.03 212.747 5
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11 -13 -6 1357.09 215.434 13
11 -13 -6 1924.57 270.412 7
11 -13 -5 55.9869 81.6784 5
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11 -13 -5 138.897 95.1146 13
11 -13 -5 182.588 135.07 7
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11 -13 -4 2486.97 279.794 13
11 -13 -4 2530.15 307.807 7
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11 -12 -3 2695.5 272.691 5
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11 -12 -2 609.202 145.399 5
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11 -4 10 3492.23 293.464 2
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11 -4 11 692.647 134.113 7
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18 -2 11 47.8769 87.0109 2
-18 1 0 364.534 154.684 16
-18 1 -1 868.841 194.232 16
-18 1 -1 914.659 192.378 15
-18 1 -2 517.606 167.235 16
-18 1 -2 704.624 166.22 15
-18 1 -3 1562.76 252.692 16
-18 1 -3 1636.81 233.931 15
-18 1 -4 705.642 167.575 16
-18 1 -4 801.232 179.336 15
-18 1 -5 1190.69 220.887 16
-18 1 -5 1126.3 204.146 15
-18 1 -6 676.37 164.322 16
-18 1 -6 936.775 198.107 15
-18 1 -7 1191.99 213.099 15
-18 1 -8 197.116 105.254 15
18 -1 8 383.464 120.798 2
-18 1 -9 970.984 194.195 15
18 -1 9 1491.11 210.916 2
18 -1 10 300.297 113.594 2
18 -1 11 1105.27 198.965 2
-18 0 0 585.477 176.308 16
-18 0 0 979.037 192.39 15
-18 0 -1 874.655 201.519 16
-18 0 -1 646.117 168.438 15
-18 0 -2 524.363 149.107 16
-18 0 -2 492.667 143.313 15
-18 0 -3 367.056 133.469 16
-18 0 -3 568.989 152.869 15
-18 0 -4 394.707 141.822 16
-18 0 -4 513.755 128.89 15
-18 0 -5 172.664 112.218 16
-18 0 -5 494.081 136.478 15
-18 0 -6 605.99 163.815 16
-18 0 -6 872.669 172.408 15
-18 0 -7 562.984 143.967 16
-18 0 -7 678.55 176.592 15
-18 0 -8 895.3 165.14 15
-18 0 -9 580.28 147.293 15
-18 0 -10 1014.67 177.262 15
18 0 11 334.254 118.009 2
-18 -1 1 564.377 153.485 15
-18 -1 0 1091.22 202.403 15
-18 -1 -1 168.988 110.102 16
-18 -1 -1 622.431 147.661 15
-18 -1 -2 654.218 182.589 16
-18 -1 -2 1064.73 193.735 15
-18 -1 -3 550.326 161.181 16
-18 -1 -3 443.732 141.015 15
-18 -1 -4 1490.03 234.825 16
-18 -1 -4 1789.18 236.426 15
-18 -1 -5 356.881 125.981 16
-18 -1 -5 755.428 173.729 15
-18 -1 -6 1529.63 226.348 16
-18 -1 -6 2129.38 258.407 15
-18 -1 -7 213.58 110.427 16
-18 -1 -7 114.014 83.9099 15
-18 -1 -8 743.902 167.651 16
-18 -1 -8 507.256 140.226 15
-18 -1 -9 411.364 137.274 15
-18 -1 -10 934.429 183.813 15
-18 -2 2 358.692 135.82 15
-18 -2 1 530.265 145.502 15
-18 -2 0 389.603 135.894 15
-18 -2 -1 1289.66 233.673 16
-18 -2 -1 1698.06 233.922 15
-18 -2 -2 454.514 149.979 16
-18 -2 -2 167.253 90.8795 15
-18 -2 -3 1006.61 208.467 16
-18 -2 -3 995.985 177.869 15
-18 -2 -4 372.189 139.932 16
-18 -2 -4 869.944 176.239 15
-18 -2 -5 256.971 120.079 16
-18 -2 -5 469.454 132.588 15
-18 -2 -6 894.41 194.824 16
-18 -2 -6 1232.38 192.016 15
-18 -2 -7 675.391 164.517 16
-18 -2 -7 796.422 159.205 15
-18 -2 -8 269.423 118.076 16
-18 -2 -8 355.421 125.959 15
-18 -2 -9 926.995 180.353 16
-18 -2 -9 1414.47 205.447 15
-18 -2 -10 321.921 118.777 15
-18 -3 2 520.295 135.724 15
-18 -3 1 35.3403 94.7291 15
-18 -3 0 1042.9 188.73 15
-18 -3 -1 362.308 135.949 15
-18 -3 -2 1004.87 210.152 16
-18 -3 -2 1051.19 181.304 15
-18 -3 -3 6.64541 111.921 16
-18 -3 -3 79.2054 87.1341 15
-18 -3 -4 1377.93 230.412 16
-18 -3 -4 1749.88 227.413 15
-18 -3 -5 20.6273 88.5573 16
-18 -3 -5 60.4462 87.7079 15
-18 -3 -6 1249.34 220.769 16
-18 -3 -6 1115.09 191.04 15
-18 -3 -7 -102.755 107.449 16
-18 -3 -7 68.1551 76.7588 15
-18 -3 -8 682.25 170.454 16
-18 -3 -8 1130.51 186.192 15
-18 -3 -9 169.689 95.932 16
-18 -3 -9 155.805 82.9463 15
-18 -3 -10 1158.3 187.652 15
-18 -4 2 151.564 98.6139 15
-18 -4 1 758.307 171.926 15
-18 -4 0 -47.6576 103.7 15
-18 -4 -1 842.481 171.452 15
-18 -4 -2 -9.27054 85.3297 15
-18 -4 -3 1832.45 281.148 16
-18 -4 -3 2146.12 247.459 15
-18 -4 -4 76.1222 109.499 16
-18 -4 -4 174.468 93.1752 15
-18 -4 -5 1949.17 285.301 16
-18 -4 -5 2062.6 237.933 15
18 4 5 2032.66 261.907 14
-18 -4 -6 242.484 141.319 16
-18 -4 -6 331.647 120.388 15
-18 -4 -7 1350.22 232.916 16
-18 -4 -7 1890.01 231.665 15
-18 -4 -8 -45.9305 105.856 16
-18 -4 -9 814.999 186.865 16
-18 -4 -10 104.71 92.91 16
-19 0 -4 409.867 144.042 16
-19 -1 -5 161.418 104.819 16
-19 -2 -5 472.171 135.7 15
-19 -2 -6 1175.83 222.567 16
-19 -2 -6 788.338 164.743 15

_database_code_depnum_ccdc_archive 'CCDC 965409'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_8

#====================================================================
# [Rh(COD)(py-ItBu)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT097_8                   
; 
PROBLEM: Large Reported Max.  (Positive) Residual Density       6.93 eA-3 
RESPONSE: 
The solution contains a large Fourier peak 1.6A from Rh1 and 0.6A from C9
(6.9 eA-3) attributed to a Fourier truncation error.

See __publ_section_exptl_refinement for more details.
;

_vrf_PLAT301_8                   
; 
PROBLEM: Note: Main Residue  Disorder ...................         15%
RESPONSE: 
The structure contains a significant degree of disorder. 
See __publ_section_exptl_refinement for more details.
;
#====================================================================

_audit_creation_date             2013-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C21 H29 N3 Rh, C32 H12 B F24'
_chemical_formula_sum            'C53 H41 B F24 N3 Rh'
_chemical_formula_weight         1289.61
_chemical_melting_point          'not measured'
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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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                   12.1608(2)
_cell_length_b                   14.5984(2)
_cell_length_c                   16.9119(3)
_cell_angle_alpha                102.4227(14)
_cell_angle_beta                 108.5585(17)
_cell_angle_gamma                99.8392(13)
_cell_volume                     2685.07(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27209
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.0042
_cell_measurement_theta_min      2.8452
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2/pentane at 293 K'
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64082
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.372
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.958
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0440906000
_diffrn_orient_matrix_UB_12      -0.0187594000
_diffrn_orient_matrix_UB_13      0.0255771000
_diffrn_orient_matrix_UB_21      -0.0251180000
_diffrn_orient_matrix_UB_22      0.0061977000
_diffrn_orient_matrix_UB_23      0.0327161000
_diffrn_orient_matrix_UB_31      -0.0384931000
_diffrn_orient_matrix_UB_32      -0.0475634000
_diffrn_orient_matrix_UB_33      -0.0202616000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10084
_reflns_number_total             10966
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2\s(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    
;
Ortep-3 for Windows: L. J. Farrugia, J. Appl. Cryst (1997), 30, 565.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         6.933
_refine_diff_density_min         -1.812
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         10966
_refine_ls_number_restraints     508
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.1128P)^2^+12.3984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2100
_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
 N1-C9 = N2-C9
 1.35 with sigma of 0.001
 C208-F4 \\sim C208-F5 \\sim C208-F6 \\sim C208-F104 \\sim C208-F105 \\sim
C208-F106
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F104-F105 \\sim F105-F106 \\sim F106-F104
 with sigma of 0.01
 C205-F4 \\sim C205-F5 \\sim C205-F6 \\sim C205-F104 \\sim C205-F105 \\sim
C205-F106
 with sigma of 0.01
 C215-F7 \\sim C215-F8 \\sim C215-F9 \\sim C215-F107 \\sim C215-F108 \\sim
C215-F109
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F107-F108 \\sim F108-F109 \\sim F109-F107
 with sigma of 0.01
 C211-F7 \\sim C211-F8 \\sim C211-F9 \\sim C211-F107 \\sim C211-F108 \\sim
C211-F109
 with sigma of 0.01
 C224-F16 \\sim C224-F17 \\sim C224-F18 \\sim C224-F116 \\sim C224-F117 \\sim
C224-F118
 with sigma of 0.01
 F16-F17 \\sim F17-F18 \\sim F18-F16 \\sim F116-F117 \\sim F117-F118 \\sim
F118-F116
 with sigma of 0.01
 C221-F16 \\sim C221-F17 \\sim C221-F18 \\sim C221-F116 \\sim C221-F117 \\sim
C221-F118
 with sigma of 0.01
 C232-F22 \\sim C232-F23 \\sim C232-F24 \\sim C232-F122 \\sim C232-F123 \\sim
C232-F124
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F122-F123 \\sim F123-F124 \\sim
F124-F122
 with sigma of 0.01
 C229-F22 \\sim C229-F23 \\sim C229-F24 \\sim C229-F122 \\sim C229-F123 \\sim
C229-F124
 with sigma of 0.01
3. Restrained planarity
 N1, N2, C9, C10, C11
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C9: within 1.7A with sigma of 0.0001 and sigma for terminal atoms of 0.0002
F2 \\sim F14 \\sim F8 \\sim F1 \\sim F3 \\sim F19 \\sim F11 \\sim F7 \\sim F4
\\sim F12 \\sim F15 \\sim F21 \\sim F5 \\sim F20 \\sim F13 \\sim F18 \\sim F24
\\sim F9 \\sim F6 \\sim F22 \\sim F10 \\sim F17 \\sim F16 \\sim F23 \\sim F117
\\sim F116 \\sim F118 \\sim F122 \\sim F124 \\sim F123 \\sim F107 \\sim F109
\\sim F108 \\sim F106 \\sim F105 \\sim F104: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F2) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F1) \\sim
Ueq, Uanis(F3) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F15) \\sim Ueq,
Uanis(F21) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F13)
\\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F9) \\sim Ueq,
Uanis(F6) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F17)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F117) \\sim Ueq,
Uanis(F116) \\sim Ueq, Uanis(F118) \\sim Ueq, Uanis(F122) \\sim Ueq,
Uanis(F124) \\sim Ueq, Uanis(F123) \\sim Ueq, Uanis(F107) \\sim Ueq,
Uanis(F109) \\sim Ueq, Uanis(F108) \\sim Ueq, Uanis(F106) \\sim Ueq,
Uanis(F105) \\sim Ueq, Uanis(F104) \\sim Ueq: with sigma of 0.007 and sigma for
terminal atoms of 0.02
Uanis(C9) = Uanis(N1) = Uanis(N2)
5. Others
 Sof(F117)=Sof(F116)=Sof(F118)=1-FVAR(1)
 Sof(F18)=Sof(F17)=Sof(F16)=FVAR(1)
 Sof(F122)=Sof(F124)=Sof(F123)=1-FVAR(2)
 Sof(F24)=Sof(F22)=Sof(F23)=FVAR(2)
 Sof(F107)=Sof(F109)=Sof(F108)=1-FVAR(3)
 Sof(F8)=Sof(F7)=Sof(F9)=FVAR(3)
 Sof(F106)=Sof(F105)=Sof(F104)=1-FVAR(4)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C5(H5), C1(H1), C2(H2), C6(H6)
6.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C3(H3A,H3B), C4(H4A,H4B), C8(H8A,H8B), C7(H7A,H7B)
6.c Aromatic/amide H refined with riding coordinates:
 C230(H230), C214(H214), C218(H218), C222(H222), C206(H206), C210(H210),
 C202(H202), C226(H226), C228(H228), C204(H204), C220(H220), C212(H212),
 C11(H11), C10(H10), C21(H21), C18(H18), C19(H19), C20(H20)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Rh1 Rh 0.99722(3) 0.22115(3) 0.67402(2) 0.03277(14) Uani 1 1 d . . . . .
C217 C 1.5160(3) 0.3697(3) 1.2787(3) 0.0207(7) Uani 1 1 d . . . . .
C225 C 1.6256(3) 0.2798(3) 1.1899(2) 0.0185(7) Uani 1 1 d . . . . .
C201 C 1.5264(3) 0.1879(3) 1.2838(2) 0.0196(7) Uani 1 1 d . . . . .
B200 B 1.5120(4) 0.2616(3) 1.2225(3) 0.0178(8) Uani 1 1 d . . . . .
C229 C 1.7123(3) 0.3015(3) 1.0817(3) 0.0225(8) Uani 1 1 d D . . . .
C209 C 1.3857(3) 0.2061(3) 1.1407(2) 0.0194(7) Uani 1 1 d . . . . .
C230 C 1.6139(3) 0.2802(3) 1.1052(3) 0.0197(7) Uani 1 1 d . . . . .
H230 H 1.5357 0.2654 1.0622 0.024 Uiso 1 1 calc R U . . .
C214 C 1.3810(4) 0.1275(3) 1.0741(3) 0.0234(8) Uani 1 1 d . . . . .
H214 H 1.4528 0.1088 1.0765 0.028 Uiso 1 1 calc R U . . .
C221 C 1.4643(4) 0.5248(3) 1.2903(3) 0.0293(9) Uani 1 1 d D . . . .
C218 C 1.5892(3) 0.4079(3) 1.3665(3) 0.0227(8) Uani 1 1 d . . . . .
H218 H 1.6331 0.3683 1.3944 0.027 Uiso 1 1 calc R U . . .
C222 C 1.4551(4) 0.4323(3) 1.2416(3) 0.0240(8) Uani 1 1 d . . . . .
H222 H 1.4061 0.4108 1.1814 0.029 Uiso 1 1 calc R U . . .
C206 C 1.5833(4) 0.1129(3) 1.2725(3) 0.0253(8) Uani 1 1 d . . . . .
H206 H 1.6214 0.1077 1.2312 0.030 Uiso 1 1 calc R U . . .
C210 C 1.2752(4) 0.2255(3) 1.1355(3) 0.0238(8) Uani 1 1 d . . . . .
H210 H 1.2724 0.2754 1.1808 0.029 Uiso 1 1 calc R U . . .
C202 C 1.4707(4) 0.1901(3) 1.3447(3) 0.0228(8) Uani 1 1 d . . . . .
H202 H 1.4303 0.2392 1.3542 0.027 Uiso 1 1 calc R U . . .
N1 N 0.9637(3) 0.3162(3) 0.8255(2) 0.0365(6) Uani 1 1 d D . . . .
F2 F 1.3491(3) 0.0424(2) 1.4520(2) 0.0490(8) Uani 1 1 d . U . . .
C203 C 1.4727(4) 0.1227(3) 1.3916(3) 0.0286(9) Uani 1 1 d . . . . .
C227 C 1.8427(4) 0.3274(3) 1.2273(3) 0.0270(9) Uani 1 1 d . . . . .
C226 C 1.7434(4) 0.3037(3) 1.2500(3) 0.0244(8) Uani 1 1 d . . . . .
H226 H 1.7560 0.3039 1.3084 0.029 Uiso 1 1 calc R U . . .
N2 N 1.1501(3) 0.3550(3) 0.8689(2) 0.0365(6) Uani 1 1 d D . . . .
C219 C 1.6010(4) 0.5015(3) 1.4153(3) 0.0280(9) Uani 1 1 d . . . . .
C228 C 1.8284(4) 0.3260(3) 1.1422(3) 0.0260(8) Uani 1 1 d . . . . .
H228 H 1.8958 0.3413 1.1260 0.031 Uiso 1 1 calc R U . . .
N3 N 0.9095(4) 0.1220(3) 0.7229(3) 0.0385(9) Uani 1 1 d . . . . .
F14 F 1.6771(4) 0.4694(3) 1.5503(2) 0.0600(9) Uani 1 1 d . U . . .
C9 C 1.0535(3) 0.3002(3) 0.7979(2) 0.0365(6) Uani 1 1 d D . . . .
C204 C 1.5306(5) 0.0497(3) 1.3799(3) 0.0335(10) Uani 1 1 d . . . . .
H204 H 1.5320 0.0037 1.4121 0.040 Uiso 1 1 calc R U . . .
C213 C 1.2753(4) 0.0762(3) 1.0052(3) 0.0299(9) Uani 1 1 d . . . . .
C220 C 1.5380(4) 0.5612(3) 1.3774(3) 0.0311(9) Uani 1 1 d . . . . .
H220 H 1.5450 0.6250 1.4101 0.037 Uiso 1 1 calc R U . . .
C205 C 1.5858(4) 0.0457(3) 1.3203(3) 0.0314(9) Uani 1 1 d D . . . .
C12 C 1.2794(4) 0.3627(4) 0.8786(3) 0.0377(11) Uani 1 1 d . . . . .
C17 C 0.8378(4) 0.1531(4) 0.7639(3) 0.0419(12) Uani 1 1 d . . . . .
F8 F 1.0737(8) 0.2966(4) 1.0978(11) 0.042(2) Uani 0.56(4) 1 d D U P A 1
C212 C 1.1673(4) 0.0988(4) 0.9992(3) 0.0360(10) Uani 1 1 d . . . . .
H212 H 1.0951 0.0643 0.9512 0.043 Uiso 1 1 calc R U . . .
C232 C 1.6933(3) 0.2987(3) 0.9892(3) 0.0330(10) Uani 1 1 d D . . . .
F1 F 1.3423(5) 0.1871(3) 1.4522(3) 0.0837(16) Uani 1 1 d . U . . .
F3 F 1.4973(4) 0.1601(3) 1.5398(2) 0.0752(13) Uani 1 1 d . U . . .
C211 C 1.1690(4) 0.1737(3) 1.0658(3) 0.0310(9) Uani 1 1 d D . . . .
F19 F 1.9711(3) 0.4028(3) 1.3724(2) 0.0707(12) Uani 1 1 d . U . . .
F11 F 1.3772(3) 0.0089(3) 0.9195(3) 0.0874(17) Uani 1 1 d . U . . .
C223 C 1.6842(5) 0.5367(4) 1.5086(3) 0.0433(12) Uani 1 1 d . . . . .
F7 F 1.0064(12) 0.1587(12) 1.1137(11) 0.063(3) Uani 0.56(4) 1 d D U P A 1
F4 F 1.6771(14) -0.0715(10) 1.3701(7) 0.065(3) Uani 0.65(3) 1 d D U P B 1
C207 C 1.4152(6) 0.1287(4) 1.4584(4) 0.0428(12) Uani 1 1 d . . . . .
C5 C 1.0181(5) 0.3477(4) 0.6303(4) 0.0438(12) Uani 1 1 d . . . . .
H5 H 1.0496 0.4101 0.6782 0.053 Uiso 1 1 calc R U . . .
C16 C 0.8369(4) 0.2577(4) 0.7754(4) 0.0430(12) Uani 1 1 d . . . . .
H16A H 0.8063 0.2699 0.7180 0.052 Uiso 1 1 calc R U . . .
H16B H 0.7848 0.2751 0.8077 0.052 Uiso 1 1 calc R U . . .
C13 C 1.2845(5) 0.2644(4) 0.8290(4) 0.0434(12) Uani 1 1 d . . . . .
H13A H 1.2317 0.2484 0.7677 0.065 Uiso 1 1 calc R U . . .
H13B H 1.2580 0.2146 0.8544 0.065 Uiso 1 1 calc R U . . .
H13C H 1.3671 0.2668 0.8327 0.065 Uiso 1 1 calc R U . . .
F12 F 1.1869(4) -0.0294(3) 0.8613(2) 0.0780(13) Uani 1 1 d . U . . .
C224 C 1.3901(4) 0.5864(3) 1.2498(3) 0.0471(14) Uani 1 1 d D . . . .
F15 F 1.6619(5) 0.6123(3) 1.5545(2) 0.0865(16) Uani 1 1 d . U . . .
F21 F 2.0488(3) 0.4029(4) 1.2769(3) 0.0844(15) Uani 1 1 d . U . . .
C11 C 1.1209(5) 0.4036(3) 0.9385(3) 0.0477(13) Uani 1 1 d . . . . .
H11 H 1.1751 0.4453 0.9936 0.057 Uiso 1 1 calc R U . . .
C208 C 1.6465(4) -0.0337(3) 1.3035(3) 0.0493(14) Uani 1 1 d D . . . .
F5 F 1.7481(9) -0.0034(7) 1.2929(11) 0.073(3) Uani 0.65(3) 1 d D U P B 1
C215 C 1.0551(4) 0.1996(3) 1.0658(3) 0.0441(12) Uani 1 1 d D . . . .
F20 F 1.9997(3) 0.2733(3) 1.3099(3) 0.0800(13) Uani 1 1 d . U . . .
C216 C 1.2782(5) -0.0069(4) 0.9359(4) 0.0475(14) Uani 1 1 d . . . . .
C14 C 1.3210(5) 0.4442(4) 0.8434(4) 0.0454(12) Uani 1 1 d . . . . .
H14A H 1.3202 0.5063 0.8793 0.068 Uiso 1 1 calc R U . . .
H14B H 1.2670 0.4325 0.7831 0.068 Uiso 1 1 calc R U . . .
H14C H 1.4028 0.4463 0.8452 0.068 Uiso 1 1 calc R U . . .
C10 C 1.0003(6) 0.3780(3) 0.9098(4) 0.0508(14) Uani 1 1 d . . . . .
H10 H 0.9508 0.3977 0.9402 0.061 Uiso 1 1 calc R U . . .
C21 C 0.9224(6) 0.0312(4) 0.7179(4) 0.0499(14) Uani 1 1 d . . . . .
H21 H 0.9737 0.0090 0.6903 0.060 Uiso 1 1 calc R U . . .
C231 C 1.9658(4) 0.3523(4) 1.2956(3) 0.0423(12) Uani 1 1 d . . . . .
F13 F 1.7971(3) 0.5592(4) 1.5166(3) 0.0850(15) Uani 1 1 d . U . . .
F18 F 1.2973(8) 0.5407(6) 1.1810(6) 0.087(4) Uani 0.545(12) 1 d D U P C 1
C15 C 1.3570(6) 0.3823(5) 0.9743(4) 0.0525(14) Uani 1 1 d . . . . .
H15A H 1.3254 0.3314 0.9968 0.079 Uiso 1 1 calc R U . . .
H15B H 1.3556 0.4456 1.0078 0.079 Uiso 1 1 calc R U . . .
H15C H 1.4397 0.3824 0.9798 0.079 Uiso 1 1 calc R U . . .
F24 F 1.6108(5) 0.2211(4) 0.9326(3) 0.069(2) Uani 0.729(8) 1 d D U P D 1
C1 C 0.9484(8) 0.1171(4) 0.5484(4) 0.068(2) Uani 1 1 d . . . . .
H1 H 0.9265 0.0480 0.5488 0.082 Uiso 1 1 calc R U . . .
F9 F 0.9721(8) 0.1761(13) 0.9854(5) 0.070(3) Uani 0.56(4) 1 d D U P A 1
C18 C 0.7750(5) 0.0923(5) 0.7966(4) 0.0533(15) Uani 1 1 d . . . . .
H18 H 0.7230 0.1144 0.8236 0.064 Uiso 1 1 calc R U . . .
F6 F 1.5781(11) -0.1056(8) 1.2337(8) 0.106(4) Uani 0.65(3) 1 d D U P B 1
C19 C 0.7888(7) -0.0003(5) 0.7896(4) 0.0631(19) Uani 1 1 d . . . . .
H19 H 0.7458 -0.0425 0.8115 0.076 Uiso 1 1 calc R U . . .
C2 C 0.8565(7) 0.1627(5) 0.5443(4) 0.0634(19) Uani 1 1 d . . . . .
H2 H 0.7802 0.1212 0.5417 0.076 Uiso 1 1 calc R U . . .
F22 F 1.7877(4) 0.3032(7) 0.9699(3) 0.080(2) Uani 0.729(8) 1 d D U P D 1
C3 C 0.8411(7) 0.2416(6) 0.4995(5) 0.070(2) Uani 1 1 d . . . . .
H3A H 0.8722 0.2300 0.4518 0.085 Uiso 1 1 calc R U . . .
H3B H 0.7543 0.2369 0.4730 0.085 Uiso 1 1 calc R U . . .
F10 F 1.2706(5) -0.0872(3) 0.9600(4) 0.0939(16) Uani 1 1 d . U . . .
C4 C 0.9031(6) 0.3419(5) 0.5582(5) 0.0612(17) Uani 1 1 d . . . . .
H4A H 0.8481 0.3669 0.5844 0.073 Uiso 1 1 calc R U . . .
H4B H 0.9214 0.3844 0.5232 0.073 Uiso 1 1 calc R U . . .
F17 F 1.3542(11) 0.6398(8) 1.3044(5) 0.083(3) Uani 0.545(12) 1 d D U P C 1
C8 C 1.0471(10) 0.1390(6) 0.5129(5) 0.084(3) Uani 1 1 d . . . . .
H8A H 1.1103 0.1070 0.5369 0.101 Uiso 1 1 calc R U . . .
H8B H 1.0131 0.1108 0.4488 0.101 Uiso 1 1 calc R U . . .
F16 F 1.4533(8) 0.6522(7) 1.2272(8) 0.094(3) Uani 0.545(12) 1 d D U P C 1
C20 C 0.8629(7) -0.0314(5) 0.7519(4) 0.064(2) Uani 1 1 d . . . . .
H20 H 0.8745 -0.0946 0.7484 0.077 Uiso 1 1 calc R U . . .
C7 C 1.1028(7) 0.2445(6) 0.5342(5) 0.0674(19) Uani 1 1 d . . . . .
H7A H 1.0574 0.2698 0.4876 0.081 Uiso 1 1 calc R U . . .
H7B H 1.1860 0.2537 0.5356 0.081 Uiso 1 1 calc R U . . .
F23 F 1.6483(7) 0.3707(4) 0.9675(3) 0.076(2) Uani 0.729(8) 1 d D U P D 1
C6 C 1.1052(5) 0.3023(4) 0.6206(4) 0.0457(12) Uani 1 1 d . . . . .
H6 H 1.1879 0.3378 0.6634 0.055 Uiso 1 1 calc R U . . .
F117 F 1.3530(13) 0.5601(8) 1.1648(4) 0.083(4) Uani 0.455(12) 1 d D U P C 2
F116 F 1.2883(8) 0.5777(10) 1.2645(9) 0.080(3) Uani 0.455(12) 1 d D U P C 2
F118 F 1.4398(10) 0.6775(4) 1.2752(9) 0.102(5) Uani 0.455(12) 1 d D U P C 2
F122 F 1.5850(6) 0.2809(13) 0.9374(5) 0.062(4) Uani 0.271(8) 1 d D U P D 2
F124 F 1.7519(14) 0.3810(7) 0.9842(6) 0.068(4) Uani 0.271(8) 1 d D U P D 2
F123 F 1.7410(14) 0.2336(10) 0.9538(6) 0.064(4) Uani 0.271(8) 1 d D U P D 2
F107 F 1.0593(14) 0.2923(8) 1.0696(17) 0.053(4) Uani 0.44(4) 1 d D U P A 2
F109 F 1.0302(15) 0.1858(17) 1.1353(11) 0.048(4) Uani 0.44(4) 1 d D U P A 2
F108 F 0.9601(7) 0.1451(17) 0.9955(10) 0.088(5) Uani 0.44(4) 1 d D U P A 2
F106 F 1.7641(7) 0.0001(9) 1.3268(17) 0.069(5) Uani 0.35(3) 1 d D U P B 2
F105 F 1.630(2) -0.1000(13) 1.3431(17) 0.075(5) Uani 0.35(3) 1 d D U P B 2
F104 F 1.607(2) -0.0806(15) 1.2189(5) 0.080(5) Uani 0.35(3) 1 d D U P B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.0419(2) 0.0301(2) 0.0287(2) 0.01187(15) 0.01332(16) 0.01067(15)
C217 0.0212(18) 0.0216(18) 0.0243(19) 0.0097(15) 0.0123(15) 0.0068(14)
C225 0.0197(17) 0.0167(17) 0.0217(18) 0.0063(14) 0.0091(15) 0.0072(14)
C201 0.0206(17) 0.0186(17) 0.0191(17) 0.0061(14) 0.0065(14) 0.0048(14)
B200 0.0186(19) 0.0195(19) 0.0195(19) 0.0083(15) 0.0089(16) 0.0083(15)
C229 0.0263(19) 0.0226(19) 0.0222(19) 0.0082(15) 0.0119(16) 0.0074(15)
C209 0.0185(17) 0.0211(18) 0.0218(18) 0.0102(15) 0.0086(14) 0.0058(14)
C230 0.0189(17) 0.0183(17) 0.0221(18) 0.0066(14) 0.0066(14) 0.0061(14)
C214 0.0203(18) 0.0232(19) 0.029(2) 0.0072(16) 0.0117(16) 0.0054(15)
C221 0.040(2) 0.024(2) 0.033(2) 0.0145(17) 0.0180(19) 0.0154(18)
C218 0.0209(18) 0.0213(18) 0.0254(19) 0.0067(15) 0.0070(15) 0.0073(14)
C222 0.029(2) 0.0247(19) 0.0229(19) 0.0109(16) 0.0110(16) 0.0111(16)
C206 0.034(2) 0.025(2) 0.0231(19) 0.0100(16) 0.0130(17) 0.0140(17)
C210 0.0216(19) 0.029(2) 0.026(2) 0.0099(16) 0.0123(16) 0.0106(16)
C202 0.029(2) 0.0189(18) 0.0235(19) 0.0071(15) 0.0123(16) 0.0065(15)
N1 0.0253(11) 0.0525(15) 0.0350(13) 0.0265(12) 0.0095(10) 0.0040(10)
F2 0.062(2) 0.0445(17) 0.0546(19) 0.0253(15) 0.0361(16) 0.0068(15)
C203 0.042(2) 0.024(2) 0.024(2) 0.0091(16) 0.0172(18) 0.0079(18)
C227 0.0186(19) 0.033(2) 0.025(2) 0.0054(17) 0.0052(16) 0.0051(16)
C226 0.0226(19) 0.033(2) 0.0195(18) 0.0091(16) 0.0081(15) 0.0094(16)
N2 0.0253(11) 0.0525(15) 0.0350(13) 0.0265(12) 0.0095(10) 0.0040(10)
C219 0.027(2) 0.027(2) 0.028(2) 0.0043(17) 0.0087(17) 0.0070(16)
C228 0.0203(18) 0.031(2) 0.029(2) 0.0084(17) 0.0120(16) 0.0071(16)
N3 0.047(2) 0.032(2) 0.033(2) 0.0130(17) 0.0104(18) 0.0045(18)
F14 0.083(3) 0.057(2) 0.0285(15) 0.0100(14) 0.0054(16) 0.0218(18)
C9 0.0253(11) 0.0525(15) 0.0350(13) 0.0265(12) 0.0095(10) 0.0040(10)
C204 0.055(3) 0.024(2) 0.029(2) 0.0152(17) 0.018(2) 0.014(2)
C213 0.027(2) 0.028(2) 0.030(2) -0.0001(17) 0.0135(18) 0.0013(17)
C220 0.040(2) 0.022(2) 0.033(2) 0.0047(17) 0.0150(19) 0.0120(18)
C205 0.045(3) 0.025(2) 0.029(2) 0.0121(17) 0.0134(19) 0.0174(19)
C12 0.033(2) 0.035(2) 0.042(3) 0.012(2) 0.010(2) 0.0095(19)
C17 0.029(2) 0.049(3) 0.037(3) 0.016(2) 0.004(2) -0.003(2)
F8 0.031(3) 0.061(4) 0.039(6) 0.015(3) 0.012(3) 0.026(3)
C212 0.022(2) 0.046(3) 0.031(2) 0.003(2) 0.0062(17) 0.0017(19)
C232 0.031(2) 0.045(3) 0.028(2) 0.015(2) 0.0148(18) 0.0094(19)
F1 0.149(4) 0.077(3) 0.117(4) 0.069(3) 0.119(4) 0.076(3)
F3 0.100(3) 0.079(3) 0.0312(17) 0.0024(17) 0.0335(19) -0.017(2)
C211 0.0179(19) 0.044(3) 0.032(2) 0.0096(19) 0.0095(17) 0.0092(17)
F19 0.0307(16) 0.114(3) 0.0354(18) -0.0083(19) -0.0028(13) 0.0040(18)
F11 0.049(2) 0.094(3) 0.081(3) -0.050(2) 0.042(2) -0.014(2)
C223 0.045(3) 0.037(3) 0.034(3) 0.000(2) 0.002(2) 0.012(2)
F7 0.029(4) 0.078(7) 0.093(7) 0.032(6) 0.033(5) 0.010(4)
F4 0.094(7) 0.075(5) 0.071(5) 0.052(4) 0.043(5) 0.066(5)
C207 0.069(4) 0.034(3) 0.042(3) 0.021(2) 0.036(3) 0.015(2)
C5 0.058(3) 0.037(3) 0.040(3) 0.019(2) 0.018(2) 0.010(2)
C16 0.028(2) 0.057(3) 0.050(3) 0.020(3) 0.016(2) 0.015(2)
C13 0.038(3) 0.035(3) 0.052(3) 0.009(2) 0.010(2) 0.017(2)
F12 0.055(2) 0.093(3) 0.044(2) -0.033(2) 0.0078(17) 0.000(2)
C224 0.073(4) 0.042(3) 0.037(3) 0.016(2) 0.019(3) 0.038(3)
F15 0.125(4) 0.060(2) 0.0387(19) -0.0178(17) -0.010(2) 0.053(2)
F21 0.0231(16) 0.152(4) 0.059(2) 0.038(3) 0.0038(15) -0.016(2)
C11 0.051(3) 0.045(3) 0.037(3) -0.006(2) 0.020(2) 0.003(2)
C208 0.080(4) 0.042(3) 0.047(3) 0.025(3) 0.031(3) 0.040(3)
F5 0.111(6) 0.085(5) 0.091(7) 0.059(4) 0.076(5) 0.076(4)
C215 0.023(2) 0.064(4) 0.045(3) 0.012(3) 0.012(2) 0.016(2)
F20 0.046(2) 0.094(3) 0.079(3) 0.022(2) -0.0110(19) 0.034(2)
C216 0.036(3) 0.044(3) 0.046(3) -0.015(2) 0.018(2) -0.001(2)
C14 0.044(3) 0.038(3) 0.059(3) 0.018(2) 0.025(3) 0.008(2)
C10 0.061(4) 0.046(3) 0.053(3) 0.002(3) 0.037(3) 0.016(3)
C21 0.069(4) 0.036(3) 0.038(3) 0.014(2) 0.012(3) 0.010(3)
C231 0.021(2) 0.067(3) 0.034(3) 0.014(2) 0.0064(19) 0.009(2)
F13 0.0385(19) 0.121(4) 0.058(2) 0.019(2) -0.0080(17) -0.015(2)
F18 0.080(6) 0.057(4) 0.094(6) 0.023(4) -0.019(5) 0.042(4)
C15 0.048(3) 0.053(3) 0.045(3) 0.016(3) 0.003(3) 0.010(3)
F24 0.086(4) 0.073(4) 0.021(2) 0.001(2) 0.013(2) -0.017(3)
C1 0.134(7) 0.032(3) 0.033(3) 0.006(2) 0.030(4) 0.017(4)
F9 0.030(4) 0.090(7) 0.068(5) 0.010(4) -0.009(4) 0.027(4)
C18 0.045(3) 0.066(4) 0.040(3) 0.017(3) 0.012(2) -0.006(3)
F6 0.153(8) 0.055(5) 0.083(5) -0.010(4) 0.007(5) 0.069(5)
C19 0.074(4) 0.055(4) 0.039(3) 0.017(3) 0.010(3) -0.020(3)
C2 0.069(4) 0.058(4) 0.036(3) 0.017(3) -0.005(3) -0.012(3)
F22 0.034(2) 0.176(7) 0.038(3) 0.033(4) 0.026(2) 0.021(3)
C3 0.061(4) 0.079(5) 0.056(4) 0.037(4) -0.002(3) 0.003(4)
F10 0.139(4) 0.043(2) 0.099(4) -0.002(2) 0.055(3) 0.031(3)
C4 0.064(4) 0.063(4) 0.060(4) 0.035(3) 0.012(3) 0.023(3)
F17 0.127(7) 0.094(6) 0.055(4) 0.029(4) 0.031(5) 0.094(6)
C8 0.146(8) 0.079(5) 0.047(4) 0.017(4) 0.046(5) 0.061(6)
F16 0.132(7) 0.066(5) 0.103(7) 0.069(5) 0.030(6) 0.037(5)
C20 0.092(5) 0.037(3) 0.043(3) 0.015(3) 0.007(3) -0.004(3)
C7 0.083(5) 0.091(5) 0.051(4) 0.031(4) 0.040(4) 0.038(4)
F23 0.130(6) 0.084(4) 0.040(3) 0.038(3) 0.038(3) 0.055(4)
C6 0.046(3) 0.059(3) 0.036(3) 0.022(2) 0.017(2) 0.008(2)
F117 0.137(9) 0.074(6) 0.052(5) 0.034(4) 0.018(5) 0.078(6)
F116 0.067(6) 0.098(7) 0.108(8) 0.059(6) 0.036(5) 0.058(5)
F118 0.133(8) 0.025(4) 0.106(8) 0.021(5) -0.018(7) 0.030(5)
F122 0.039(6) 0.127(10) 0.025(5) 0.034(7) 0.013(4) 0.015(7)
F124 0.100(9) 0.072(7) 0.044(6) 0.037(6) 0.042(6) -0.004(7)
F123 0.102(9) 0.083(8) 0.028(5) 0.015(5) 0.036(6) 0.055(7)
F107 0.041(5) 0.090(7) 0.058(9) 0.051(5) 0.025(5) 0.046(5)
F109 0.027(5) 0.071(8) 0.065(6) 0.031(6) 0.031(5) 0.018(5)
F108 0.025(5) 0.137(11) 0.070(7) -0.018(7) 0.006(5) 0.022(6)
F106 0.073(7) 0.091(8) 0.069(10) 0.033(7) 0.034(6) 0.062(6)
F105 0.118(11) 0.058(7) 0.107(10) 0.063(7) 0.072(9) 0.061(7)
F104 0.140(10) 0.052(7) 0.061(7) 0.012(6) 0.031(7) 0.073(7)

_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
Rh1 N3 2.113(4) . ?
Rh1 C9 1.992(3) . ?
Rh1 C5 2.138(5) . ?
Rh1 C1 2.162(6) . ?
Rh1 C2 2.185(6) . ?
Rh1 C6 2.151(5) . ?
C217 B200 1.642(6) . ?
C217 C218 1.393(6) . ?
C217 C222 1.400(5) . ?
C225 B200 1.644(5) . ?
C225 C230 1.395(5) . ?
C225 C226 1.398(5) . ?
C201 B200 1.641(5) . ?
C201 C206 1.402(5) . ?
C201 C202 1.399(5) . ?
B200 C209 1.634(6) . ?
C229 C230 1.385(5) . ?
C229 C228 1.385(6) . ?
C229 C232 1.496(6) . ?
C209 C214 1.404(6) . ?
C209 C210 1.399(5) . ?
C214 C213 1.383(6) . ?
C221 C222 1.388(6) . ?
C221 C220 1.385(6) . ?
C221 C224 1.497(6) . ?
C218 C219 1.394(6) . ?
C206 C205 1.397(6) . ?
C210 C211 1.394(6) . ?
C202 C203 1.389(6) . ?
N1 C9 1.3532(10) . ?
N1 C16 1.494(6) . ?
N1 C10 1.395(7) . ?
F2 C207 1.336(6) . ?
C203 C204 1.388(6) . ?
C203 C207 1.501(6) . ?
C227 C226 1.390(6) . ?
C227 C228 1.389(6) . ?
C227 C231 1.497(6) . ?
N2 C9 1.3524(10) . ?
N2 C12 1.511(6) . ?
N2 C11 1.415(7) . ?
C219 C220 1.383(6) . ?
C219 C223 1.495(6) . ?
N3 C17 1.354(7) . ?
N3 C21 1.349(7) . ?
F14 C223 1.333(7) . ?
C204 C205 1.373(6) . ?
C213 C212 1.386(6) . ?
C213 C216 1.509(6) . ?
C205 C208 1.502(6) . ?
C12 C13 1.521(7) . ?
C12 C14 1.522(7) . ?
C12 C15 1.525(8) . ?
C17 C16 1.500(8) . ?
C17 C18 1.386(8) . ?
F8 C215 1.354(6) . ?
C212 C211 1.382(7) . ?
C232 F24 1.318(5) . ?
C232 F22 1.285(5) . ?
C232 F23 1.332(5) . ?
C232 F122 1.273(6) . ?
C232 F124 1.322(6) . ?
C232 F123 1.328(6) . ?
F1 C207 1.328(7) . ?
F3 C207 1.342(7) . ?
C211 C215 1.497(6) . ?
F19 C231 1.324(7) . ?
F11 C216 1.314(6) . ?
C223 F15 1.327(6) . ?
C223 F13 1.312(7) . ?
F7 C215 1.326(6) . ?
F4 C208 1.336(6) . ?
C5 C4 1.509(8) . ?
C5 C6 1.375(8) . ?
F12 C216 1.318(7) . ?
C224 F18 1.283(6) . ?
C224 F17 1.309(6) . ?
C224 F16 1.324(6) . ?
C224 F117 1.306(6) . ?
C224 F116 1.330(6) . ?
C224 F118 1.278(6) . ?
F21 C231 1.309(7) . ?
C11 C10 1.345(9) . ?
C208 F5 1.321(6) . ?
C208 F6 1.315(6) . ?
C208 F106 1.327(7) . ?
C208 F105 1.314(6) . ?
C208 F104 1.332(7) . ?
C215 F9 1.339(6) . ?
C215 F107 1.332(7) . ?
C215 F109 1.349(6) . ?
C215 F108 1.336(6) . ?
F20 C231 1.332(7) . ?
C216 F10 1.319(8) . ?
C21 C20 1.398(9) . ?
C1 C2 1.387(11) . ?
C1 C8 1.521(13) . ?
C18 C19 1.374(10) . ?
C19 C20 1.343(11) . ?
C2 C3 1.515(9) . ?
C3 C4 1.489(11) . ?
C8 C7 1.486(12) . ?
C7 C6 1.511(9) . ?

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
N3 Rh1 C5 153.2(2) . . ?
N3 Rh1 C1 93.8(2) . . ?
N3 Rh1 C2 91.9(2) . . ?
N3 Rh1 C6 169.3(2) . . ?
C9 Rh1 N3 80.58(15) . . ?
C9 Rh1 C5 92.26(18) . . ?
C9 Rh1 C1 170.3(2) . . ?
C9 Rh1 C2 149.9(3) . . ?
C9 Rh1 C6 103.66(18) . . ?
C5 Rh1 C1 96.2(2) . . ?
C5 Rh1 C2 81.4(2) . . ?
C5 Rh1 C6 37.4(2) . . ?
C1 Rh1 C2 37.2(3) . . ?
C6 Rh1 C1 80.6(3) . . ?
C6 Rh1 C2 89.0(2) . . ?
C218 C217 B200 121.0(3) . . ?
C218 C217 C222 115.5(4) . . ?
C222 C217 B200 123.3(4) . . ?
C230 C225 B200 124.1(3) . . ?
C230 C225 C226 115.6(3) . . ?
C226 C225 B200 120.1(3) . . ?
C206 C201 B200 122.7(3) . . ?
C202 C201 B200 121.1(3) . . ?
C202 C201 C206 115.8(4) . . ?
C217 B200 C225 104.8(3) . . ?
C201 B200 C217 110.5(3) . . ?
C201 B200 C225 111.3(3) . . ?
C209 B200 C217 114.8(3) . . ?
C209 B200 C225 111.7(3) . . ?
C209 B200 C201 103.9(3) . . ?
C230 C229 C232 119.5(3) . . ?
C228 C229 C230 121.3(4) . . ?
C228 C229 C232 119.2(3) . . ?
C214 C209 B200 120.1(3) . . ?
C210 C209 B200 124.1(3) . . ?
C210 C209 C214 115.5(4) . . ?
C229 C230 C225 122.3(4) . . ?
C213 C214 C209 122.2(4) . . ?
C222 C221 C224 120.1(4) . . ?
C220 C221 C222 121.5(4) . . ?
C220 C221 C224 118.4(4) . . ?
C217 C218 C219 122.9(4) . . ?
C221 C222 C217 121.8(4) . . ?
C205 C206 C201 121.9(4) . . ?
C211 C210 C209 121.9(4) . . ?
C203 C202 C201 122.0(4) . . ?
C9 N1 C16 121.4(4) . . ?
C9 N1 C10 115.3(4) . . ?
C10 N1 C16 122.4(4) . . ?
C202 C203 C207 120.8(4) . . ?
C204 C203 C202 121.1(4) . . ?
C204 C203 C207 118.1(4) . . ?
C226 C227 C231 119.0(4) . . ?
C228 C227 C226 120.7(4) . . ?
C228 C227 C231 120.3(4) . . ?
C227 C226 C225 122.4(4) . . ?
C9 N2 C12 125.2(4) . . ?
C9 N2 C11 114.1(4) . . ?
C11 N2 C12 120.7(4) . . ?
C218 C219 C223 118.9(4) . . ?
C220 C219 C218 120.3(4) . . ?
C220 C219 C223 120.8(4) . . ?
C229 C228 C227 117.6(4) . . ?
C17 N3 Rh1 117.4(3) . . ?
C21 N3 Rh1 124.6(4) . . ?
C21 N3 C17 118.0(5) . . ?
N1 C9 Rh1 114.0(2) . . ?
N2 C9 Rh1 145.3(3) . . ?
N2 C9 N1 100.4(3) . . ?
C205 C204 C203 118.1(4) . . ?
C214 C213 C212 121.5(4) . . ?
C214 C213 C216 118.9(4) . . ?
C212 C213 C216 119.6(4) . . ?
C219 C220 C221 117.8(4) . . ?
C206 C205 C208 118.9(4) . . ?
C204 C205 C206 121.1(4) . . ?
C204 C205 C208 120.0(4) . . ?
N2 C12 C13 107.0(4) . . ?
N2 C12 C14 108.9(4) . . ?
N2 C12 C15 109.7(4) . . ?
C13 C12 C14 112.5(5) . . ?
C13 C12 C15 107.8(4) . . ?
C14 C12 C15 110.7(5) . . ?
N3 C17 C16 115.5(4) . . ?
N3 C17 C18 121.2(6) . . ?
C18 C17 C16 123.2(6) . . ?
C211 C212 C213 117.3(4) . . ?
F24 C232 C229 112.8(4) . . ?
F24 C232 F23 102.3(4) . . ?
F22 C232 C229 115.2(4) . . ?
F22 C232 F24 107.2(4) . . ?
F22 C232 F23 106.4(4) . . ?
F23 C232 C229 112.0(4) . . ?
F122 C232 C229 116.6(5) . . ?
F122 C232 F124 106.9(6) . . ?
F122 C232 F123 106.6(6) . . ?
F124 C232 C229 111.4(5) . . ?
F124 C232 F123 102.9(6) . . ?
F123 C232 C229 111.5(5) . . ?
C210 C211 C215 118.1(4) . . ?
C212 C211 C210 121.5(4) . . ?
C212 C211 C215 120.4(4) . . ?
F14 C223 C219 112.7(4) . . ?
F15 C223 C219 113.0(4) . . ?
F15 C223 F14 105.2(5) . . ?
F13 C223 C219 112.0(5) . . ?
F13 C223 F14 104.5(5) . . ?
F13 C223 F15 108.9(5) . . ?
F2 C207 C203 112.4(4) . . ?
F2 C207 F3 105.6(4) . . ?
F1 C207 F2 106.1(5) . . ?
F1 C207 C203 113.1(4) . . ?
F1 C207 F3 107.5(5) . . ?
F3 C207 C203 111.8(5) . . ?
C4 C5 Rh1 109.5(4) . . ?
C6 C5 Rh1 71.8(3) . . ?
C6 C5 C4 125.6(6) . . ?
N1 C16 C17 106.8(4) . . ?
F18 C224 C221 115.7(5) . . ?
F18 C224 F17 107.5(5) . . ?
F18 C224 F16 105.6(5) . . ?
F17 C224 C221 112.7(4) . . ?
F17 C224 F16 102.6(5) . . ?
F16 C224 C221 111.8(5) . . ?
F117 C224 C221 113.0(5) . . ?
F117 C224 F116 103.1(5) . . ?
F116 C224 C221 111.8(4) . . ?
F118 C224 C221 115.9(5) . . ?
F118 C224 F117 106.5(6) . . ?
F118 C224 F116 105.5(6) . . ?
C10 C11 N2 105.3(4) . . ?
F4 C208 C205 112.1(4) . . ?
F5 C208 C205 113.0(5) . . ?
F5 C208 F4 104.7(5) . . ?
F6 C208 C205 112.3(5) . . ?
F6 C208 F4 107.2(5) . . ?
F6 C208 F5 107.0(5) . . ?
F106 C208 C205 112.3(6) . . ?
F106 C208 F104 105.0(6) . . ?
F105 C208 C205 113.9(6) . . ?
F105 C208 F106 107.2(6) . . ?
F105 C208 F104 106.4(6) . . ?
F104 C208 C205 111.5(5) . . ?
F8 C215 C211 111.3(5) . . ?
F7 C215 F8 106.5(5) . . ?
F7 C215 C211 113.3(5) . . ?
F7 C215 F9 108.0(5) . . ?
F9 C215 F8 104.9(5) . . ?
F9 C215 C211 112.4(5) . . ?
F107 C215 C211 113.1(5) . . ?
F107 C215 F109 105.9(5) . . ?
F107 C215 F108 107.6(6) . . ?
F109 C215 C211 111.4(5) . . ?
F108 C215 C211 112.3(5) . . ?
F108 C215 F109 106.1(6) . . ?
F11 C216 C213 113.0(4) . . ?
F11 C216 F12 107.6(5) . . ?
F11 C216 F10 107.0(6) . . ?
F12 C216 C213 113.6(5) . . ?
F12 C216 F10 104.6(5) . . ?
F10 C216 C213 110.6(5) . . ?
C11 C10 N1 104.9(4) . . ?
N3 C21 C20 122.4(7) . . ?
F19 C231 C227 112.1(4) . . ?
F19 C231 F20 104.5(5) . . ?
F21 C231 C227 113.5(4) . . ?
F21 C231 F19 106.9(5) . . ?
F21 C231 F20 107.3(5) . . ?
F20 C231 C227 112.0(5) . . ?
C2 C1 Rh1 72.3(4) . . ?
C2 C1 C8 126.6(6) . . ?
C8 C1 Rh1 108.9(5) . . ?
C19 C18 C17 119.4(6) . . ?
C20 C19 C18 120.3(6) . . ?
C1 C2 Rh1 70.5(4) . . ?
C1 C2 C3 122.3(7) . . ?
C3 C2 Rh1 110.7(4) . . ?
C4 C3 C2 114.2(5) . . ?
C3 C4 C5 113.4(5) . . ?
C7 C8 C1 113.6(6) . . ?
C19 C20 C21 118.6(6) . . ?
C8 C7 C6 112.9(6) . . ?
C5 C6 Rh1 70.8(3) . . ?
C5 C6 C7 124.3(6) . . ?
C7 C6 Rh1 113.3(5) . . ?

_shelx_res_file                  
;
TITL 0033abc13
CELL 0.71073 12.160808 14.598387 16.911884 102.4227 108.5585 99.8392
ZERR 2 0.000214 0.000199 0.000329 0.0014 0.0017 0.0013
LATT 1
 
SFAC C H B F N Rh
UNIT 106 82 2 48 6 2
DFIX 1.35 0.001 N1 C9 N2 C9
SADI 0.01 C208 F4 C208 F5 C208 F6 C208 F104 C208 F105 C208 F106
SADI 0.01 F4 F5 F5 F6 F6 F4 F104 F105 F105 F106 F106 F104
SADI 0.01 C205 F4 C205 F5 C205 F6 C205 F104 C205 F105 C205 F106
SADI 0.01 C215 F7 C215 F8 C215 F9 C215 F107 C215 F108 C215 F109
SADI 0.01 F7 F8 F8 F9 F9 F7 F107 F108 F108 F109 F109 F107
SADI 0.01 C211 F7 C211 F8 C211 F9 C211 F107 C211 F108 C211 F109
SADI 0.01 C224 F16 C224 F17 C224 F18 C224 F116 C224 F117 C224 F118
SADI 0.01 F16 F17 F17 F18 F18 F16 F116 F117 F117 F118 F118 F116
SADI 0.01 C221 F16 C221 F17 C221 F18 C221 F116 C221 F117 C221 F118
SADI 0.01 C232 F22 C232 F23 C232 F24 C232 F122 C232 F123 C232 F124
SADI 0.01 F22 F23 F23 F24 F24 F22 F122 F123 F123 F124 F124 F122
SADI 0.01 C229 F22 C229 F23 C229 F24 C229 F122 C229 F123 C229 F124
FLAT 0.001 N1 N2 C9 C10 C11
SIMU 0.0001 0.0002 1.7 C9
SIMU 0.01 0.02 1.7 $F
ISOR 0.007 0.02 $F
EADP C9 N1 N2
 
L.S. 4
PLAN  20
TEMP -123(2)
fmap 2
acta 52.744
more -3
SHEL 7 0.8
REM <HKL>/Users/adrian/Desktop/0033abc13_james_[Rh(COD)(py-NHC-tBu)][BArF4]/00
REM 33abc13.hkl</HKL>
 
WGHT    0.112800   12.398400
FVAR       3.53405   0.54469   0.72867   0.56352   0.65381
RH1   6    0.997219    0.221150    0.674023    11.00000    0.04191    0.03011 =
         0.02875    0.01187    0.01332    0.01067
C217  1    1.515971    0.369679    1.278720    11.00000    0.02116    0.02161 =
         0.02431    0.00967    0.01232    0.00679
C225  1    1.625606    0.279832    1.189924    11.00000    0.01972    0.01670 =
         0.02166    0.00625    0.00909    0.00718
C201  1    1.526385    0.187887    1.283780    11.00000    0.02061    0.01859 =
         0.01910    0.00610    0.00655    0.00475
B200  3    1.512024    0.261601    1.222476    11.00000    0.01862    0.01953 =
         0.01945    0.00830    0.00888    0.00834
C229  1    1.712333    0.301472    1.081659    11.00000    0.02628    0.02262 =
         0.02218    0.00825    0.01195    0.00738
C209  1    1.385661    0.206129    1.140738    11.00000    0.01849    0.02115 =
         0.02180    0.01015    0.00858    0.00584
C230  1    1.613918    0.280226    1.105236    11.00000    0.01892    0.01833 =
         0.02206    0.00661    0.00657    0.00608
AFIX  43
H230  2    1.535686    0.265397    1.062218    11.00000   -1.20000
AFIX   0
C214  1    1.380981    0.127452    1.074124    11.00000    0.02027    0.02321 =
         0.02866    0.00723    0.01175    0.00542
AFIX  43
H214  2    1.452800    0.108782    1.076486    11.00000   -1.20000
AFIX   0
C221  1    1.464321    0.524826    1.290259    11.00000    0.03975    0.02440 =
         0.03304    0.01449    0.01798    0.01544
C218  1    1.589228    0.407868    1.366526    11.00000    0.02087    0.02130 =
         0.02540    0.00673    0.00696    0.00726
AFIX  43
H218  2    1.633125    0.368317    1.394377    11.00000   -1.20000
AFIX   0
C222  1    1.455076    0.432294    1.241582    11.00000    0.02912    0.02469 =
         0.02290    0.01090    0.01103    0.01108
AFIX  43
H222  2    1.406067    0.410832    1.181385    11.00000   -1.20000
AFIX   0
C206  1    1.583338    0.112929    1.272532    11.00000    0.03391    0.02494 =
         0.02309    0.00996    0.01304    0.01399
AFIX  43
H206  2    1.621359    0.107679    1.231220    11.00000   -1.20000
AFIX   0
C210  1    1.275188    0.225472    1.135500    11.00000    0.02156    0.02902 =
         0.02612    0.00995    0.01226    0.01057
AFIX  43
H210  2    1.272447    0.275363    1.180778    11.00000   -1.20000
AFIX   0
C202  1    1.470733    0.190119    1.344674    11.00000    0.02861    0.01891 =
         0.02355    0.00712    0.01232    0.00651
AFIX  43
H202  2    1.430310    0.239213    1.354220    11.00000   -1.20000
AFIX   0
 
N1    5    0.963686    0.316239    0.825534    11.00000    0.02532    0.05249 =
         0.03497    0.02655    0.00955    0.00404
F2    4    1.349149    0.042379    1.451951    11.00000    0.06178    0.04454 =
         0.05460    0.02530    0.03609    0.00676
C203  1    1.472748    0.122744    1.391635    11.00000    0.04215    0.02403 =
         0.02433    0.00914    0.01722    0.00788
C227  1    1.842684    0.327360    1.227291    11.00000    0.01860    0.03346 =
         0.02475    0.00536    0.00522    0.00510
C226  1    1.743402    0.303742    1.249958    11.00000    0.02264    0.03305 =
         0.01946    0.00911    0.00809    0.00940
AFIX  43
H226  2    1.756049    0.303850    1.308384    11.00000   -1.20000
AFIX   0
 
N2    5    1.150054    0.355021    0.868923    11.00000    0.02532    0.05249 =
         0.03497    0.02655    0.00955    0.00404
C219  1    1.600988    0.501542    1.415342    11.00000    0.02698    0.02656 =
         0.02765    0.00427    0.00867    0.00704
C228  1    1.828374    0.325972    1.142163    11.00000    0.02028    0.03059 =
         0.02941    0.00841    0.01196    0.00708
AFIX  43
H228  2    1.895797    0.341285    1.126039    11.00000   -1.20000
AFIX   0
 
N3    5    0.909460    0.121972    0.722881    11.00000    0.04672    0.03242 =
         0.03256    0.01297    0.01040    0.00447
F14   4    1.677085    0.469435    1.550305    11.00000    0.08289    0.05739 =
         0.02850    0.00999    0.00540    0.02180
C9    1    1.053509    0.300200    0.797918    11.00000    0.02532    0.05249 =
         0.03497    0.02655    0.00955    0.00404
C204  1    1.530594    0.049697    1.379874    11.00000    0.05452    0.02390 =
         0.02891    0.01516    0.01763    0.01385
AFIX  43
H204  2    1.531982    0.003738    1.412088    11.00000   -1.20000
AFIX   0
C213  1    1.275315    0.076249    1.005205    11.00000    0.02673    0.02850 =
         0.03023   -0.00012    0.01352    0.00125
C220  1    1.537978    0.561188    1.377418    11.00000    0.03955    0.02204 =
         0.03291    0.00471    0.01496    0.01196
AFIX  43
H220  2    1.544995    0.625030    1.410097    11.00000   -1.20000
AFIX   0
C205  1    1.585773    0.045750    1.320333    11.00000    0.04521    0.02486 =
         0.02933    0.01213    0.01342    0.01739
 
C12   1    1.279421    0.362718    0.878641    11.00000    0.03345    0.03496 =
         0.04242    0.01181    0.01037    0.00946
C17   1    0.837758    0.153063    0.763938    11.00000    0.02923    0.04943 =
         0.03713    0.01601    0.00364   -0.00272
PART 1
F8    4    1.073704    0.296600    1.097770    41.00000    0.03095    0.06137 =
         0.03905    0.01514    0.01193    0.02596
PART 0
C212  1    1.167338    0.098829    0.999163    11.00000    0.02158    0.04617 =
         0.03081    0.00306    0.00624    0.00174
AFIX  43
H212  2    1.095119    0.064296    0.951213    11.00000   -1.20000
AFIX   0
C232  1    1.693265    0.298660    0.989192    11.00000    0.03081    0.04540 =
         0.02768    0.01469    0.01484    0.00941
F1    4    1.342255    0.187114    1.452172    11.00000    0.14933    0.07722 =
         0.11728    0.06914    0.11908    0.07620
F3    4    1.497330    0.160115    1.539820    11.00000    0.09966    0.07923 =
         0.03117    0.00240    0.03354   -0.01717
C211  1    1.169019    0.173662    1.065769    11.00000    0.01794    0.04354 =
         0.03172    0.00964    0.00951    0.00916
F19   4    1.971150    0.402823    1.372425    11.00000    0.03070    0.11361 =
         0.03544   -0.00832   -0.00275    0.00399
F11   4    1.377203    0.008912    0.919472    11.00000    0.04908    0.09449 =
         0.08132   -0.05028    0.04161   -0.01395
C223  1    1.684189    0.536709    1.508630    11.00000    0.04458    0.03656 =
         0.03446    0.00001    0.00209    0.01164
PART 1
F7    4    1.006373    0.158684    1.113732    41.00000    0.02950    0.07810 =
         0.09283    0.03166    0.03329    0.00978
F4    4    1.677116   -0.071538    1.370140    51.00000    0.09360    0.07482 =
         0.07110    0.05229    0.04335    0.06595
PART 0
C207  1    1.415205    0.128723    1.458388    11.00000    0.06906    0.03444 =
         0.04190    0.02065    0.03581    0.01456
 
C5    1    1.018117    0.347675    0.630291    11.00000    0.05798    0.03671 =
         0.04006    0.01948    0.01835    0.00983
AFIX  13
H5    2    1.049566    0.410123    0.678222    11.00000   -1.20000
AFIX   0
C16   1    0.836924    0.257683    0.775379    11.00000    0.02769    0.05683 =
         0.04956    0.01961    0.01606    0.01469
AFIX  23
H16A  2    0.806315    0.269884    0.717965    11.00000   -1.20000
H16B  2    0.784796    0.275085    0.807660    11.00000   -1.20000
AFIX   0
C13   1    1.284520    0.264384    0.828972    11.00000    0.03841    0.03544 =
         0.05244    0.00949    0.01017    0.01680
AFIX 137
H13A  2    1.231721    0.248383    0.767748    11.00000   -1.50000
H13B  2    1.258000    0.214605    0.854432    11.00000   -1.50000
H13C  2    1.367123    0.266825    0.832744    11.00000   -1.50000
AFIX   0
 
F12   4    1.186884   -0.029356    0.861326    11.00000    0.05519    0.09284 =
         0.04402   -0.03281    0.00781    0.00047
C224  1    1.390086    0.586416    1.249777    11.00000    0.07287    0.04208 =
         0.03691    0.01622    0.01890    0.03774
F15   4    1.661873    0.612254    1.554508    11.00000    0.12549    0.05991 =
         0.03872   -0.01782   -0.01010    0.05342
F21   4    2.048755    0.402877    1.276878    11.00000    0.02306    0.15156 =
         0.05869    0.03800    0.00383   -0.01583
C11   1    1.120935    0.403569    0.938456    11.00000    0.05087    0.04520 =
         0.03731   -0.00636    0.02025    0.00343
AFIX  43
H11   2    1.175061    0.445301    0.993630    11.00000   -1.20000
AFIX   0
 
C208  1    1.646477   -0.033745    1.303475    11.00000    0.08001    0.04217 =
         0.04736    0.02507    0.03147    0.03984
PART 1
F5    4    1.748133   -0.003444    1.292899    51.00000    0.11085    0.08511 =
         0.09110    0.05856    0.07644    0.07593
PART 0
C215  1    1.055117    0.199587    1.065827    11.00000    0.02331    0.06395 =
         0.04456    0.01179    0.01165    0.01644
F20   4    1.999712    0.273346    1.309939    11.00000    0.04598    0.09396 =
         0.07897    0.02188   -0.01098    0.03421
C216  1    1.278207   -0.006936    0.935910    11.00000    0.03590    0.04377 =
         0.04636   -0.01527    0.01814   -0.00118
 
C14   1    1.321045    0.444211    0.843421    11.00000    0.04443    0.03756 =
         0.05944    0.01761    0.02527    0.00764
AFIX 137
H14A  2    1.320168    0.506314    0.879259    11.00000   -1.50000
H14B  2    1.266972    0.432466    0.783149    11.00000   -1.50000
H14C  2    1.402791    0.446317    0.845180    11.00000   -1.50000
AFIX   0
C10   1    1.000280    0.378025    0.909764    11.00000    0.06068    0.04607 =
         0.05274    0.00179    0.03682    0.01639
AFIX  43
H10   2    0.950791    0.397739    0.940195    11.00000   -1.20000
AFIX   0
C21   1    0.922352    0.031211    0.717902    11.00000    0.06946    0.03628 =
         0.03825    0.01449    0.01212    0.00975
AFIX  43
H21   2    0.973722    0.009034    0.690310    11.00000   -1.20000
AFIX   0
 
C231  1    1.965782    0.352266    1.295642    11.00000    0.02147    0.06687 =
         0.03417    0.01390    0.00639    0.00865
F13   4    1.797128    0.559168    1.516572    11.00000    0.03852    0.12132 =
         0.05785    0.01875   -0.00798   -0.01471
PART 1
F18   4    1.297275    0.540683    1.180959    21.00000    0.08026    0.05651 =
         0.09438    0.02285   -0.01874    0.04230
 
PART 0
C15   1    1.356990    0.382284    0.974316    11.00000    0.04790    0.05289 =
         0.04539    0.01553    0.00329    0.00985
AFIX 137
H15A  2    1.325439    0.331413    0.996805    11.00000   -1.50000
H15B  2    1.355644    0.445575    1.007786    11.00000   -1.50000
H15C  2    1.439721    0.382434    0.979821    11.00000   -1.50000
AFIX   0
 
PART 1
F24   4    1.610782    0.221118    0.932600    31.00000    0.08610    0.07327 =
         0.02132    0.00053    0.01330   -0.01693
 
PART 0
C1    1    0.948394    0.117072    0.548432    11.00000    0.13429    0.03193 =
         0.03309    0.00562    0.02951    0.01681
AFIX  13
H1    2    0.926458    0.048002    0.548827    11.00000   -1.20000
AFIX   0
 
PART 1
F9    4    0.972119    0.176089    0.985431    41.00000    0.02977    0.09029 =
         0.06769    0.00974   -0.00861    0.02732
 
PART 0
C18   1    0.775046    0.092272    0.796592    11.00000    0.04485    0.06616 =
         0.03953    0.01742    0.01234   -0.00581
AFIX  43
H18   2    0.723029    0.114376    0.823567    11.00000   -1.20000
AFIX   0
 
PART 1
F6    4    1.578068   -0.105633    1.233698    51.00000    0.15257    0.05545 =
         0.08312   -0.00953    0.00682    0.06897
 
PART 0
C19   1    0.788845   -0.000284    0.789568    11.00000    0.07421    0.05479 =
         0.03895    0.01686    0.00970   -0.02007
AFIX  43
H19   2    0.745794   -0.042468    0.811495    11.00000   -1.20000
AFIX   0
C2    1    0.856497    0.162750    0.544347    11.00000    0.06904    0.05784 =
         0.03570    0.01732   -0.00473   -0.01157
AFIX  13
H2    2    0.780185    0.121231    0.541682    11.00000   -1.20000
AFIX   0
 
PART 1
F22   4    1.787668    0.303209    0.969870    31.00000    0.03402    0.17636 =
         0.03762    0.03333    0.02597    0.02070
 
PART 0
C3    1    0.841108    0.241632    0.499523    11.00000    0.06100    0.07942 =
         0.05584    0.03714   -0.00216    0.00334
AFIX  23
H3A   2    0.872178    0.229999    0.451799    11.00000   -1.20000
H3B   2    0.754316    0.236859    0.473004    11.00000   -1.20000
AFIX   0
 
F10   4    1.270572   -0.087179    0.960036    11.00000    0.13906    0.04343 =
         0.09938   -0.00213    0.05513    0.03148
C4    1    0.903119    0.341898    0.558237    11.00000    0.06351    0.06319 =
         0.06015    0.03516    0.01188    0.02340
AFIX  23
H4A   2    0.848090    0.366900    0.584441    11.00000   -1.20000
H4B   2    0.921436    0.384376    0.523203    11.00000   -1.20000
AFIX   0
 
PART 1
F17   4    1.354240    0.639804    1.304426    21.00000    0.12658    0.09411 =
         0.05469    0.02870    0.03081    0.09425
 
PART 0
C8    1    1.047080    0.139020    0.512946    11.00000    0.14577    0.07941 =
         0.04682    0.01723    0.04557    0.06072
AFIX  23
H8A   2    1.110271    0.106962    0.536913    11.00000   -1.20000
H8B   2    1.013101    0.110818    0.448846    11.00000   -1.20000
AFIX   0
 
PART 1
F16   4    1.453322    0.652233    1.227163    21.00000    0.13168    0.06553 =
         0.10282    0.06862    0.03019    0.03681
 
PART 0
C20   1    0.862863   -0.031402    0.751870    11.00000    0.09186    0.03731 =
         0.04344    0.01480    0.00706   -0.00403
AFIX  43
H20   2    0.874541   -0.094638    0.748366    11.00000   -1.20000
AFIX   0
C7    1    1.102800    0.244491    0.534220    11.00000    0.08349    0.09090 =
         0.05055    0.03074    0.03980    0.03768
AFIX  23
H7A   2    1.057447    0.269797    0.487614    11.00000   -1.20000
H7B   2    1.186023    0.253660    0.535596    11.00000   -1.20000
AFIX   0
 
PART 1
F23   4    1.648308    0.370733    0.967524    31.00000    0.12982    0.08365 =
         0.03972    0.03832    0.03839    0.05485
 
PART 0
C6    1    1.105197    0.302326    0.620627    11.00000    0.04609    0.05878 =
         0.03570    0.02206    0.01664    0.00836
AFIX  13
H6    2    1.187857    0.337850    0.663376    11.00000   -1.20000
AFIX   0
 
PART 2
F117  4    1.353041    0.560093    1.164812   -21.00000    0.13734    0.07446 =
         0.05160    0.03427    0.01753    0.07841
F116  4    1.288274    0.577689    1.264535   -21.00000    0.06658    0.09752 =
         0.10757    0.05929    0.03611    0.05845
F118  4    1.439841    0.677511    1.275156   -21.00000    0.13289    0.02524 =
         0.10608    0.02075   -0.01760    0.02961
F122  4    1.584955    0.280890    0.937381   -31.00000    0.03853    0.12728 =
         0.02492    0.03407    0.01259    0.01523
F124  4    1.751859    0.380960    0.984232   -31.00000    0.09956    0.07195 =
         0.04406    0.03686    0.04210   -0.00393
F123  4    1.741026    0.233607    0.953788   -31.00000    0.10199    0.08276 =
         0.02804    0.01507    0.03566    0.05468
F107  4    1.059282    0.292276    1.069614   -41.00000    0.04145    0.09044 =
         0.05797    0.05143    0.02455    0.04636
F109  4    1.030247    0.185779    1.135308   -41.00000    0.02681    0.07143 =
         0.06479    0.03088    0.03090    0.01790
F108  4    0.960138    0.145104    0.995544   -41.00000    0.02517    0.13657 =
         0.07041   -0.01770    0.00621    0.02239
F106  4    1.764066    0.000109    1.326822   -51.00000    0.07277    0.09135 =
         0.06911    0.03294    0.03450    0.06150
F105  4    1.630017   -0.100044    1.343146   -51.00000    0.11810    0.05808 =
         0.10691    0.06331    0.07189    0.06069
F104  4    1.607259   -0.080577    1.218899   -51.00000    0.13955    0.05163 =
         0.06115    0.01204    0.03145    0.07308
HKLF 4
 
REM  0033abc13
REM R1 =  0.0790 for   10084 Fo > 4sig(Fo)  and  0.0834 for all   10966 data
REM    842 parameters refined using    508 restraints
 
END  
     
WGHT      0.1129     12.3924 

REM Highest difference peak  6.933,  deepest hole -1.812,  1-sigma level  0.126
Q1    1   1.0625  0.2618  0.7782  11.00000  0.05    6.93
Q2    1   1.1801  0.3733  0.8741  11.00000  0.05    1.12
Q3    1   0.9224  0.3118  0.8091  11.00000  0.05    1.05
Q4    1   0.9747  0.1250  0.7783  11.00000  0.05    0.84
Q5    1   0.9818  0.1601  0.6511  11.00000  0.05    0.80
Q6    1   1.5983  0.3292  0.9529  11.00000  0.05    0.79
Q7    1   1.4062  0.6689  1.3096  11.00000  0.05    0.78
Q8    1   0.8040  0.2288  0.7062  11.00000  0.05    0.78
Q9    1   1.7760  0.6243  1.5154  11.00000  0.05    0.76
Q10   1   1.4360  0.1913  1.5116  11.00000  0.05    0.74
Q11   1   1.5576 -0.1264  1.2896  11.00000  0.05    0.73
Q12   1   0.9570  0.3114  0.8562  11.00000  0.05    0.72
Q13   1   0.9038  0.2454  0.6825  11.00000  0.05    0.71
Q14   1   1.6759  0.2047  0.9427  11.00000  0.05    0.70
Q15   1   1.4231  0.6005  1.1786  11.00000  0.05    0.69
Q16   1   0.8528  0.2412  0.5983  11.00000  0.05    0.68
Q17   1   1.7810  0.2534  0.9698  11.00000  0.05    0.68
Q18   1   1.2607  0.5344  1.2248  11.00000  0.05    0.66
Q19   1   1.3221  0.5386  1.1654  11.00000  0.05    0.65
Q20   1   1.1400  0.4067  0.7919  11.00000  0.05    0.65

REM The information below was added by Olex2.
REM
REM R1 = 0.0790 for 10084 Fo > 4sig(Fo) and 0.0834 for all 98609 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 6.93, deepest hole -1.81
REM Mean Shift 0, Max Shift 0.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0834
REM R1_gt = 0.0790
REM wR_ref = 0.2100
REM GOOF = 1.023
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 98609
REM Reflections_gt = 10084
REM Parameters = n/a
REM Hole = -1.81
REM Peak = 6.93
REM Flack = n/a

;
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_scale_group_code
0 0 3 43774 515.587 10
0 0 -3 45199 463.262 13
0 0 3 44871.8 314.601 1
0 0 -3 44813.7 517.953 4
0 0 3 45120.5 397.05 8
0 0 -4 129518 616.386 1
0 0 4 130165 618.898 1
0 0 -4 130803 631.237 12
0 0 -4 130491 1021.42 4
0 0 4 129415 1023.04 10
0 0 -4 129211 911.579 13
0 0 -5 98287.4 597.064 1
0 0 -5 97601.4 756.843 8
0 0 5 97337.2 1001.08 10
0 0 5 97922.1 598.996 1
0 0 -5 98343.9 610.1 12
0 0 -5 97214.8 983.052 4
0 0 -5 97334.7 885.184 13
0 0 6 14591.6 254.032 1
0 0 -6 14552.9 379.454 13
0 0 -6 14840.6 327.669 8
0 0 6 14609.9 435.058 10
0 0 -6 14315.4 413.095 9
0 0 -6 14336 423.055 4
0 0 -6 14504.3 253.353 1
0 0 6 15398.2 394.071 13
0 0 -6 14782.4 259.862 12
0 0 -7 1214.59 175.813 4
0 0 7 829.515 164.272 10
0 0 -7 876.129 83.5703 12
0 0 7 1123.32 139.648 13
0 0 7 996.641 82.6568 1
0 0 -7 773.868 77.5791 1
0 0 -7 761.886 101.864 8
0 0 -7 1105.98 146.544 13
0 0 8 15510.9 521.071 10
0 0 -8 14575.2 445.1 13
0 0 -8 15373.3 303.026 12
0 0 8 15207.9 294.304 1
0 0 -8 15916.4 299.753 1
0 0 -8 15530.9 392.635 8
0 0 8 16504 467.706 13
0 0 -8 15903.6 516.464 4
0 0 -9 21994.2 368.406 1
0 0 9 21724 366.868 1
0 0 -9 21352.4 645.772 4
0 0 -9 22284.8 496.225 8
0 0 9 21667.3 661.546 10
0 0 -9 22263.5 579.641 13
0 0 -9 21973.3 375.819 12
0 0 -10 11660.5 280.381 1
0 0 -10 11776.5 289.334 12
0 0 -10 11806.4 384.548 8
0 0 10 11484.5 512.513 10
0 0 10 11908.4 281.259 1
0 0 -10 11900.9 511.668 4
0 0 -10 11590.1 454.725 13
0 0 11 184.463 153.701 10
0 0 -11 120.427 53.0972 12
0 0 -11 169.452 59.6528 1
0 0 -11 32.1715 126.855 4
0 0 -11 251.537 124.925 13
0 0 11 34.9207 44.3701 1
0 0 -11 129.037 93.5296 8
0 0 -11 112.369 94.7796 3
0 0 12 2198.01 132.155 1
0 0 -12 2232.19 136.349 12
0 0 -12 2136.68 204.48 3
0 0 -12 2255.53 198.818 8
0 0 -12 2339.86 245.341 13
0 0 12 2017.56 270.753 10
0 0 -12 1971.69 260.869 4
0 0 13 26771.7 439.563 1
0 0 -13 30357.3 933.699 4
0 0 -13 28527.4 815.722 13
0 0 -13 27439 459.029 12
0 0 -13 27880.9 721.113 3
0 0 -13 28281.3 673.85 8
0 0 13 29897.4 947.014 10
0 0 -14 474.756 161.059 13
0 0 14 384.643 209.813 10
0 0 -14 625.958 148.441 8
0 0 -14 239.432 178.812 4
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-10 -1 -5 -160.117 163.273 4
-10 -1 -5 235.137 184.663 8
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-10 -1 -6 182.444 216.815 13
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10 1 7 5316.34 511.664 10
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10 1 8 476.455 236.464 10
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10 1 12 471.721 235.465 10
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10 1 13 3104.14 469.445 15
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10 2 -22 1072.93 297.972 1
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10 2 -21 148.572 201.519 4
10 2 -21 172.82 217.966 1
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10 2 -20 1974.6 368.089 4
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10 2 -19 1499.19 293.42 4
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-10 -2 18 293.026 234.101 14
10 2 -17 7836.6 583.089 1
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-10 -2 17 7749.68 603.267 14
-10 -2 16 1893.5 273.322 11
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10 2 -16 1984.34 327.599 1
10 2 -16 1482.37 292.896 15
-10 -2 16 1638.98 319.48 14
10 2 -15 3753.53 433.344 1
-10 -2 15 3560.94 350.382 11
-10 -2 15 3610.36 405.757 10
10 2 -15 2970.39 377.004 15
-10 -2 15 2614.73 363.595 14
10 2 -14 21290 888.515 1
-10 -2 14 21105.7 715.235 11
10 2 -14 20451.3 868.771 15
-10 -2 14 19518.6 880.431 14
10 2 -13 3468.9 398.302 1
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10 2 -13 3286.16 371.636 15
-10 -2 13 3457.74 402.511 14
-10 -2 12 0.65016 111.324 11
10 2 -12 249.675 212.904 1
10 2 -12 -60.5604 182.526 15
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-10 -2 11 80.1758 108.815 11
-10 -2 11 291.593 175.414 16
10 2 -11 147.816 148.827 15
10 2 -11 -132.961 197.135 1
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10 2 -10 1078.48 241.006 1
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10 2 -10 956.161 233.138 15
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-10 -2 9 4723.86 271.182 11
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10 2 -9 4705.88 394.922 15
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10 2 -8 2328.45 284.727 1
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-10 -2 8 2463.56 179.574 13
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10 2 -7 21094.3 795.714 15
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10 2 -6 5720.29 417.249 1
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10 2 -6 5237.47 416.881 15
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-10 -2 5 20002.6 456.892 11
10 2 -5 19672.9 739.751 1
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10 2 -5 19260.3 548.167 2
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10 2 -4 2517.81 204.719 2
10 2 -4 3227.05 334.385 15
10 2 -4 2386.8 288.12 1
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10 2 -3 6772.14 264.648 11
10 2 -3 7071.76 444.218 1
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10 2 -3 7765.33 499.3 15
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10 2 -2 7913.96 266.11 2
10 2 -2 8115.22 454.8 1
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10 2 0 703.475 157.995 1
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-10 -2 0 638.099 167.037 4
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-10 -2 -2 838.041 269.831 8
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10 2 3 11852.8 477.477 1
10 2 3 11902.8 675.148 15
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10 2 4 6500.06 335.883 1
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10 2 8 209.989 216.33 15
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-10 -2 -8 548.899 285.83 13
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10 2 12 309.803 231.895 15
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10 2 13 404.467 229.74 10
-10 -2 -13 362.131 240.236 8
-10 -2 -13 64.4414 257.731 7
-10 -2 -14 536.466 292.521 8
10 3 -24 955.648 289.59 1
10 3 -24 1330.41 324.524 4
-10 -3 24 1094.73 368.099 10
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10 3 -23 906.913 292.204 4
10 3 -23 287.834 225.811 1
-10 -3 23 471.739 284.517 10
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10 3 -21 572.085 254.027 4
10 3 -21 326.562 211.032 1
-10 -3 21 659.69 262.972 10
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10 3 -20 500.467 234.918 4
10 3 -20 924.404 286.416 1
-10 -3 20 1202.7 315.126 10
-10 -3 20 1553.87 372.847 14
10 3 -19 2049.22 326.476 4
-10 -3 19 1827.29 346.426 10
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10 3 -17 3667.25 402.328 4
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10 3 -17 2807.17 382.853 1
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10 3 -16 9464.96 635.655 1
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10 3 -16 9624.56 626.209 15
-10 -3 15 2213.47 264.446 11
10 3 -15 2392.05 355.232 1
10 3 -15 2122.08 318.639 15
-10 -3 15 2354.13 337.467 14
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10 3 -14 52.0074 167.244 15
10 3 -14 294.371 197.127 1
-10 -3 14 388.949 244.925 14
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10 3 -13 10002.9 618.052 1
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10 3 -11 1248.35 290.692 1
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10 3 -10 8122.6 525.36 1
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-10 -3 9 372.371 98.8744 11
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10 3 -9 102.897 149.843 15
10 3 -9 199.856 37.8349 9
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10 3 -9 113.103 172.093 1
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10 3 -8 1738.62 261.715 15
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10 3 -8 2058.3 278.951 1
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10 3 -5 1041.05 147.886 2
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10 3 0 1258.56 208.448 1
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10 3 2 1362.62 192.442 1
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10 3 3 793.53 238.781 15
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-10 -3 -5 6997.64 575.399 8
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-10 -3 -6 1336.55 300.878 13
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10 3 8 1715.57 348.45 15
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-10 -3 -8 2097.74 397.678 13
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-10 -3 -9 357.772 280.789 13
-10 -3 -9 524.803 291.257 7
10 3 10 734.615 296.774 15
-10 -3 -10 213.719 198.28 4
10 3 10 430.891 284.331 10
-10 -3 -10 283.637 282.046 8
-10 -3 -10 387.878 233.445 13
-10 -3 -10 319.371 244.015 7
10 3 11 6492.61 636.218 15
10 3 11 6259.72 624.24 10
-10 -3 -11 6622.3 562.161 4
-10 -3 -11 7926.75 689.26 8
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10 3 12 408.61 274.13 15
10 3 12 212.724 224.987 10
-10 -3 -12 153.199 254.035 8
-10 -3 -12 209.194 271.336 13
-10 -3 -12 269.716 236.416 7
-10 -3 -13 891.849 325.695 8
10 4 -25 584.868 231.134 1
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10 4 -24 891.507 293.997 4
10 4 -24 327.543 229.293 1
-10 -4 24 959.503 321.512 10
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10 4 -23 -192.949 221.325 1
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10 4 -22 -293.89 246.652 1
-10 -4 22 191.269 200.758 10
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10 4 -21 218.745 205.378 1
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10 4 -20 566.577 241.602 4
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10 4 -19 5758.43 523.903 4
10 4 -19 6096.85 550.622 1
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10 4 -15 314.522 173.369 15
-10 -4 15 82.4132 119.605 11
10 4 -15 182.991 210.443 1
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-10 -4 14 4802.64 326.15 11
10 4 -14 4615.51 446.632 1
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-10 -4 14 5949.73 513.307 14
-10 -4 14 5106 275.11 8
-10 -4 13 2601.59 235.288 11
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10 4 -13 2791.8 338.724 15
-10 -4 13 2524.65 214.672 8
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-10 -4 13 2051.7 321.863 14
-10 -4 12 1469.28 180.069 11
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10 4 -12 1616.32 323.987 1
-10 -4 11 24512.5 570.795 11
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10 4 -11 23143.4 910.281 1
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10 4 -10 2998.47 354.433 1
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-10 -4 10 3214.01 281.569 8
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-10 -4 10 2418.3 119.514 13
-10 -4 9 1714.89 132.231 11
-10 -4 9 2220.88 280.845 16
10 4 -9 2097.05 272.754 15
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-10 -4 9 2096.7 153.05 13
10 4 -9 2118.42 296.507 1
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-10 -4 8 13550.5 629.381 16
10 4 -8 14428.4 689.237 1
10 4 -8 13446.8 645.127 15
-10 -4 8 13940.7 688.161 14
-10 -4 8 13210.2 567.765 8
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-10 -4 7 11974.7 588.825 16
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10 4 -7 12085.6 623.292 1
-10 -4 7 12354.6 647.89 14
-10 -4 7 11651 550.172 8
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10 4 -6 16011 701.761 15
10 4 -6 14889.6 687.385 1
-10 -4 6 16584.4 734.116 14
-10 -4 6 13896.1 621.41 8
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10 4 -5 2764.32 317.647 15
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10 4 -4 18466.8 437.336 2
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10 4 -4 17739 722.155 1
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-10 -4 4 17687.2 730.098 8
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10 4 -3 2797.03 144.122 2
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-10 -4 3 3219.42 340.56 14
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-10 -4 2 1427.06 264.1 8
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-10 -4 1 11583.3 491.99 4
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-10 -4 0 3773.09 299.811 4
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10 4 1 4256.35 331.803 1
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-10 -4 -2 -72.0063 205.353 13
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10 4 3 1315.15 290.833 15
10 4 3 1688.09 207.616 1
-10 -4 -3 1537.98 231.258 4
-10 -4 -3 857.042 243.799 14
-10 -4 -3 1174.31 284.927 8
-10 -4 -3 1625.7 309.193 13
-10 -4 -3 1245.46 289.67 7
10 4 4 1288.62 277.212 15
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10 4 4 1598.77 301.846 10
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-10 -4 -4 1192.3 300.045 8
-10 -4 -4 1290.12 312.165 13
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10 4 5 -3.07819 168.872 10
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-10 -4 -5 194.984 206.374 8
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-10 -4 -5 121.132 196.404 7
10 4 6 1038.5 263.969 15
-10 -4 -6 972.453 207.859 4
10 4 6 1000.16 270.383 10
-10 -4 -6 660.36 274.808 8
-10 -4 -6 809.91 272.024 13
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10 4 7 175.107 229.169 15
-10 -4 -7 258.965 149.585 4
10 4 7 488.902 246.123 10
-10 -4 -7 98.4014 193.905 8
-10 -4 -7 63.632 225.614 13
-10 -4 -7 500.979 267.767 7
10 4 8 366.026 228.794 15
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10 4 8 315.627 253.542 10
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-10 -4 -8 -244.589 218.812 13
-10 -4 -8 330.897 256.447 7
10 4 9 7394.41 648.519 15
10 4 9 7913.26 655.497 10
-10 -4 -9 7452.41 660.676 8
-10 -4 -9 7575.99 680.39 13
-10 -4 -9 7178.47 652.145 7
10 4 10 1697.91 377.759 15
10 4 10 1133.21 328.48 10
-10 -4 -10 1265.77 349.065 8
-10 -4 -10 1172.87 342.175 13
-10 -4 -10 2146.46 404.242 7
10 4 11 418.632 270.719 15
10 4 11 201.093 259.665 10
-10 -4 -11 -249.395 246.377 8
-10 -4 -11 179.182 270.715 13
-10 -4 -11 420.424 292.57 7
10 4 12 1588.19 353.184 10
-10 -4 -12 1992.67 431.016 8
10 5 -25 331.608 243.637 4
10 5 -25 643.638 261.948 1
-10 -5 25 335.539 258.418 10
10 5 -24 1477.24 343.18 4
10 5 -24 1133.45 321.703 1
-10 -5 24 1314.44 345.784 10
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10 5 -23 712.121 256.271 4
10 5 -23 -105.289 242.892 1
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10 5 -22 214.84 203.768 4
-10 -5 22 521.428 265.764 10
10 5 -22 545.107 255.641 1
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10 5 -21 2762.43 398.967 4
-10 -5 21 2312.24 392.668 10
10 5 -21 2488.52 401.751 1
-10 -5 21 1845.97 370.081 14
10 5 -20 928.621 260.963 4
-10 -5 20 747.341 239.66 10
10 5 -20 1217.37 307.311 1
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10 5 -19 1987.08 315.322 4
-10 -5 19 1740.42 321.821 10
10 5 -19 2211.77 360.919 1
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10 5 -18 571.142 218.856 4
-10 -5 18 254.662 196.01 10
10 5 -18 578.101 219.366 1
-10 -5 18 466.258 205.143 14
-10 -5 17 7995.2 468.12 11
10 5 -17 6481.59 558.236 1
10 5 -17 6671.11 535.216 15
-10 -5 17 7150.35 605.733 14
10 5 -16 246.521 181.84 15
-10 -5 16 226.878 126.281 11
10 5 -16 401.448 215.354 1
-10 -5 16 226.269 186.469 14
-10 -5 15 11336.3 494.042 11
10 5 -15 10102.8 662.089 1
10 5 -15 10666 639.404 15
-10 -5 15 12080.1 722.437 14
-10 -5 14 130.303 110.096 11
-10 -5 14 443.472 204.872 16
10 5 -14 468.113 214.807 15
-10 -5 14 778.152 264.735 14
-10 -5 14 320.1 110.612 8
10 5 -14 915.296 278.864 1
-10 -5 13 1284.11 162.387 11
-10 -5 13 1892.49 326.119 16
10 5 -13 1154.8 241.054 15
-10 -5 13 1182.98 262.519 14
-10 -5 13 1528.37 180.623 8
10 5 -13 1015.3 256.759 1
-10 -5 12 3363.26 219.283 11
-10 -5 12 3664.32 383.95 16
10 5 -12 3361.42 369.006 15
-10 -5 12 3412.79 397.333 14
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10 5 -12 2656.21 354.108 1
-10 -5 11 192.206 82.3204 11
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10 5 -11 -209.854 235.333 1
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-10 -5 8 -10.6436 168.913 16
10 5 -8 124.685 169.856 15
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-10 -5 8 76.1608 156.988 8
-10 -5 8 132.6 96.9328 13
10 5 -8 451.029 224.919 1
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10 5 -7 8502.46 523.369 15
10 5 -7 8073.6 538.99 1
-10 -5 7 9440 585.244 14
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-10 -5 7 9923.55 409.601 13
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10 5 -6 4920.21 407.728 15
10 5 -6 4727.13 193.161 9
10 5 -6 5232.25 424.235 1
-10 -5 6 5200.85 451.884 14
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-10 -5 5 604.527 211.312 16
10 5 -5 490.29 197.721 15
-10 -5 5 637.42 212.605 14
10 5 -5 558.61 86.534 9
-10 -5 5 809.692 206.926 8
-10 -5 5 704.783 163.882 13
-10 -5 5 729.516 145.964 4
10 5 -5 564.192 179.471 1
-10 -5 4 407.437 191.018 16
10 5 -4 744.217 98.4133 2
-10 -5 4 648.72 227.371 14
10 5 -4 682.871 93.9991 9
-10 -5 4 642.651 173.298 8
-10 -5 4 490.976 150.356 13
-10 -5 4 759.215 148.388 4
10 5 -4 381.294 166.1 15
10 5 -4 578.793 184.479 1
-10 -5 3 240.672 179.126 16
10 5 -3 -62.726 145.824 15
-10 -5 3 164.263 181.561 14
10 5 -3 300.203 78.4969 9
-10 -5 3 309.355 160.999 8
-10 -5 3 247.982 105.345 4
-10 -5 3 150.214 150.797 13
10 5 -3 175.175 152.446 1
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10 5 -2 4669.56 411.022 15
10 5 -2 5224.38 405.214 1
-10 -5 2 5555.83 472.002 14
-10 -5 2 5105.48 313.953 4
-10 -5 2 5056.31 435.818 8
-10 -5 2 4698.07 393.916 13
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10 5 -1 3650.1 388.34 15
10 5 -1 3757.8 336.98 1
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-10 -5 1 4301.93 304.167 4
-10 -5 1 3854.94 405.342 8
-10 -5 1 3481.64 357.374 13
-10 -5 1 4263.99 431.237 7
10 5 0 615.58 211.3 15
-10 -5 0 492.496 212.794 14
-10 -5 0 422.23 139.275 4
-10 -5 0 625.734 253.926 8
-10 -5 0 430.921 186.909 13
10 5 0 515.41 162.27 1
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10 5 1 232.199 181.927 15
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10 12 0 917.125 241.262 1
10 12 0 1135.31 268.904 15
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10 12 1 990.962 260.646 15
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10 12 2 237.915 214.142 15
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10 12 3 -497.575 227.898 15
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10 12 4 190.66 210.857 15
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10 13 -20 -151.973 219.158 1
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10 13 -18 293.097 255.413 1
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-10 -13 18 285.119 211.409 14
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-10 -13 17 815.035 296.949 14
10 13 -16 1633.83 386.502 1
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-10 -13 16 1695.08 364.929 14
10 13 -15 3.70027 226.192 1
-10 -13 15 47.6367 225.356 16
-10 -13 15 275.092 248.917 14
10 13 -14 2136.49 407.599 1
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-10 -13 14 1273.68 322.879 14
10 13 -13 2933.11 453.804 1
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10 13 -12 -12.9053 224.861 1
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10 13 -11 292.189 246.527 1
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-10 -13 11 -111.805 185.088 14
10 13 -10 647.358 258.9 1
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10 13 -9 84.1677 202.788 1
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10 13 -8 3256.4 440.445 1
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-10 -13 8 3544.87 418.106 8
-10 -13 7 -35.2746 194.713 16
10 13 -7 271.182 238.879 1
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-10 -13 7 -88.3943 171.303 8
-10 -13 6 1702.63 360.38 16
10 13 -6 921.349 258.02 1
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10 13 -5 505.216 246.926 1
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10 13 -4 1361.88 298.396 1
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10 13 -3 336.191 204.527 1
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10 13 -2 1596.68 319.134 1
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10 13 -1 260.056 210.377 1
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-10 -14 20 262.39 223.336 14
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10 14 -18 2887.21 468.801 1
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10 14 -17 1418.73 376.629 1
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10 14 -16 -145.718 271.31 1
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10 14 -15 1019.06 319.018 1
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10 14 -14 3043.68 484.281 1
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10 14 -13 -128.935 248.76 1
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10 14 -12 1710.67 367.757 1
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10 14 -11 231.687 202.158 1
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10 14 -10 162.77 225.473 1
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10 14 -9 1301.98 320.394 1
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10 14 -8 528.903 262.841 1
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10 14 -7 377.75 249.247 1
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10 14 -6 1657.85 354.146 1
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10 14 -5 331.218 229.446 1
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10 14 -4 301.565 225.331 1
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-10 -14 4 156.673 266.755 14
-10 -14 4 102.164 190.938 8
10 14 -3 497.998 187.712 1
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10 14 -2 -166.358 210.516 1
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-10 -15 17 202.615 249.936 14
10 15 -16 952.518 333.106 1
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-10 -15 16 609.098 291.772 14
10 15 -15 232.724 253.742 1
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10 15 -14 1136.75 331.556 1
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10 15 -13 398.551 290.739 1
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-10 -15 13 654.269 268.806 14
10 15 -12 668.5 296.572 1
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10 15 -11 24.5518 238.989 1
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-10 -15 11 193.029 216.176 14
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10 15 -10 1002.03 315.194 1
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10 15 -9 675.756 319.075 1
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10 15 -8 1417.05 351.995 1
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-10 -15 7 591.399 284.664 16
10 15 -7 487.867 272.575 1
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10 15 -6 -118.93 230.229 1
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10 15 -5 812.697 299.07 1
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10 15 -4 339.553 236.42 1
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-10 -15 4 995.176 327.55 14
10 15 -3 500.066 225.346 1
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10 15 -2 658.009 251.596 1
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-10 -16 15 113.938 234.497 14
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-10 -16 13 620.729 289.949 14
-10 -16 12 1363.65 349.269 14
10 16 -11 1571.29 396.009 1
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-10 -16 11 1818.35 378.619 14
-10 -16 10 281.462 272.48 16
10 16 -10 276.953 274.128 1
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10 16 -9 88.558 234.17 1
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10 16 -8 219.795 233.34 1
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10 16 -7 71.5309 237.021 1
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10 16 -6 840.153 309.865 1
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10 16 -5 282.749 243.248 1
10 16 -4 591.211 241.648 1
11 -20 -1 313.042 231.371 5
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11 -20 0 2570.87 406.166 5
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11 -20 1 -9.22324 227.373 5
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11 -20 2 1163.73 312.454 5
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11 -20 3 651.535 300.672 5
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11 -19 -6 1281.16 387.972 12
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11 -19 -5 455.795 283.096 12
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11 -19 -4 1018.12 357.751 12
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11 -19 -3 374.784 285.99 12
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11 -19 -2 102.903 211.93 5
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11 -19 -1 1209.18 363.991 12
11 -19 -1 1029.78 265.922 5
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11 -19 0 70.618 231.293 12
11 -19 0 -293.931 224.814 5
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11 -19 1 575.797 257.789 12
11 -19 1 476.326 259.314 5
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11 -19 2 1073.1 328.961 12
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11 -19 3 -255.117 276.013 12
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11 -19 4 1457.88 363.007 12
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11 -18 -10 -409.887 250.64 12
11 -18 -9 571.183 288.955 12
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11 -18 -8 26.0959 230.534 12
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11 -18 -7 1391.86 356.747 12
-11 18 7 1261.34 361.694 11
11 -18 -7 1018.52 350.32 2
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11 -18 -6 411.942 281.319 12
-11 18 6 678.03 323.325 11
11 -18 -6 770.63 332.683 2
11 -18 -5 790.745 334.171 12
-11 18 5 236.273 293.192 11
11 -18 -5 413.465 281.428 2
11 -18 -4 39.1142 252.175 12
11 -18 -4 769.469 291.366 2
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-11 18 4 406.556 235.653 4
11 -18 -3 287.484 243.227 12
11 -18 -3 143.266 209.224 5
11 -18 -3 191.278 241.903 2
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11 -18 -2 1006.46 328.712 12
11 -18 -2 135.944 199.206 5
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11 -18 -1 719.106 335.649 12
11 -18 -1 672.357 247.511 5
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11 -18 0 1390.03 356.901 12
11 -18 0 1031.04 281.028 5
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11 -18 1 215.808 236.274 12
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11 -18 2 52.8867 237.656 12
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11 -18 3 2154.66 433.83 12
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11 -18 4 328.302 262.253 12
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11 -18 5 701.792 309.537 12
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11 -18 6 2893.97 457.46 12
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11 -18 8 -47.2309 228.99 12
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11 -17 -11 45.0277 207.1 12
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11 -17 -10 -65.6808 238.713 2
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11 -17 -9 1152.8 313.417 12
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11 -17 -9 1227.49 330.389 2
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11 -17 -8 363.19 257.998 12
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11 -17 -8 -80.1555 270.922 2
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11 -17 -7 4046.55 521.945 12
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11 -17 -7 3372.05 481.963 2
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11 -17 -6 322.41 245.341 12
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11 -17 -6 479.077 295.888 2
11 -17 -5 2324.76 415.59 12
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11 -17 -5 2019.23 391.69 2
11 -17 -4 5052.56 578.846 12
11 -17 -4 5414.08 493.896 5
11 -17 -4 4773.2 564.643 2
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11 -17 -3 -136.046 216.542 12
11 -17 -3 -28.2388 175.402 5
11 -17 -3 316.071 278.661 2
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11 -17 -2 885.397 300.096 12
11 -17 -2 1190.09 283.28 5
11 -17 -2 711.772 275.504 2
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11 -17 -1 792.796 343.221 12
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11 -17 0 306.193 264.789 12
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11 -17 1 602.892 304.401 12
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11 -17 2 1233 349.065 12
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11 -17 3 94.8582 225.391 12
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11 -17 4 1314.5 335.32 12
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11 -17 5 1938.55 422.089 12
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11 -17 6 330.737 255.286 12
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11 -17 7 616.624 281.013 12
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11 -17 8 3938.34 521.004 12
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11 -17 9 238.425 267.264 12
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11 -17 10 1267.29 323.623 12
11 -17 11 2139.91 414.004 12
11 -16 -12 182.595 216.184 12
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11 -16 -11 721.477 260.919 12
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11 -16 -11 363.574 277.455 2
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11 -16 -9 461.653 263.558 12
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11 -16 -9 934.345 337.972 2
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11 -16 -8 1332.46 334.542 12
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11 -16 -8 1656.07 381.614 2
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11 -16 -7 2833.1 440.821 12
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11 -16 -7 3398.71 493.143 2
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11 -16 -6 -123.693 219.282 12
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11 -16 -6 251.182 201.057 2
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11 -16 -5 1019.33 250.568 5
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11 -16 -5 1411.83 337.477 2
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11 -16 -4 840.463 250.792 5
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11 -16 -4 627.87 264.221 2
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11 -16 -3 -66.3901 176.453 5
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11 -16 -2 5938.96 581.268 2
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11 -16 5 111.336 192.177 12
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11 -16 6 8906.28 605.098 10
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11 -16 6 9527.01 751.585 12
11 -16 7 590.129 265.98 12
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11 -16 10 284.512 297.837 12
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11 -16 11 1034.58 320.432 12
11 -16 12 395.54 214.641 12
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11 -15 -13 68.3549 220.258 12
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11 -15 -13 -16.6793 256.558 2
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11 -15 -12 1414.66 337.461 12
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11 -15 -5 138.04 146.425 5
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11 -15 -4 4948.5 444.927 5
11 -15 -4 4233.42 489.901 2
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11 -15 -3 499.254 243.159 12
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11 -15 -3 338.477 226.81 2
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11 -15 -2 800.048 289.628 2
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11 -15 6 140.328 203.64 12
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11 -15 7 260.004 221.215 12
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11 -15 7 10.5342 182.78 10
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18 1 -7 -40.7645 198.385 1
-18 -1 7 276.73 250.366 14
-18 -1 7 299.414 229.889 8
18 1 -6 189.642 188.366 1
-18 -1 6 152.78 216.784 14
-18 -1 6 435.709 277.314 8
-18 -1 5 477.805 260.192 14
-18 -1 4 448.752 241.189 14
-18 -2 11 430.216 228.15 8
18 2 -10 190.143 220.431 1
-18 -2 10 593.071 280.229 14
-18 -2 10 224.644 221.615 8
18 2 -9 128.539 212.678 1
-18 -2 9 235.288 210.243 14
-18 -2 9 588.931 281.971 8
18 2 -8 90.5041 208.134 1
-18 -2 8 7.09915 209.576 14
-18 -2 8 564.398 271.082 8
18 2 -7 -21.6995 200.896 1
-18 -2 7 87.0316 218.316 14
-18 -2 7 651.421 243.584 8
-18 -3 10 1362.64 330.439 8
18 3 -9 344.636 242.87 1
-18 -3 9 691.063 298.959 8
18 3 -8 288.107 247.859 1
-18 -3 8 169.341 232.816 8
19 -4 -7 62.8271 202.41 1
-19 3 9 687.583 311.158 4
-19 3 8 590.955 279.464 4
-19 3 7 -220.24 208.011 4
19 -3 -7 116.219 219.869 1
-19 3 6 42.7807 251.115 4
-19 2 10 -25.1776 209.768 4
-19 2 9 495.124 289.315 4

_database_code_depnum_ccdc_archive 'CCDC 965410'