# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

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

data_ga_tro112
_database_code_depnum_ccdc_archive 'CCDC 1040123'
_audit_update_record             
;
2014-12-19 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_audit_creation_date             
;
'Mon Nov 10 13:49:18 2014'
;

_audit_block_code                ga_tro112
_audit_block_refno               2248
_audit_block_usercomment         'tro1460B plate colourless'


_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C45 H45 N4 P2, C7 H8, C F3 O3 S'
_chemical_formula_sum            'C53 H53 F3 N4 O3 P2 S'
_chemical_formula_weight         944.99
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'C c'
_symmetry_int_tables_number      9
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C53 H53 F3 N4 O3 P2 S1'
_chemical_oxdiff_usercomment     'tro1460B plate colourless'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'

_space_group_name_Hall           'C -2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   24.05898(14)
_cell_length_b                   12.60445(6)
_cell_length_c                   17.26646(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.8994(6)
_cell_angle_gamma                90
_cell_volume                     4923.42(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    65923
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      70.6690
_cell_measurement_theta_min      4.0030
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    1.676
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.1847
_exptl_crystal_size_mid          0.0855
_exptl_crystal_size_min          0.0804
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            119832
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.847
_diffrn_reflns_theta_min         3.908
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  165.0000 85

#__ type_ start__ end____ width___ exp.time_
  2 omega  -65.00  -20.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   23.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega   54.00   79.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  165.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   13.00   39.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   23.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  132.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   57.0000  165.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega   50.00   79.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -57.0000   23.0000 29

#__ type_ start__ end____ width___ exp.time_
  7 omega  -67.00  -38.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
  8 omega  -43.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
  9 omega  -10.00   20.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   23.0000 30

#__ type_ start__ end____ width___ exp.time_
 10 omega  -33.00   28.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  150.0000 61

#__ type_ start__ end____ width___ exp.time_
 11 omega   -4.00   21.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega   15.00   41.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0000   79.0000  -61.9968 26

#__ type_ start__ end____ width___ exp.time_
 13 omega  -11.00   14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0000   79.0000  -61.9968 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   13.00   39.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000   74.0000  -46.0120 26

#__ type_ start__ end____ width___ exp.time_
 15 omega    9.00   38.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000   78.0000 -135.4451 29

#__ type_ start__ end____ width___ exp.time_
 16 omega    7.00   32.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   78.0000    6.1520 25

#__ type_ start__ end____ width___ exp.time_
 17 omega    6.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   80.0000  139.5834 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   10.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000   57.4424 25

#__ type_ start__ end____ width___ exp.time_
 19 omega   10.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000 -153.8161 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   14.00   39.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000 -135.9234 25

#__ type_ start__ end____ width___ exp.time_
 21 omega   15.00   40.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000   34.3533 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   15.00   40.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000  177.1526 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   15.00   40.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000  -69.6078 25

#__ type_ start__ end____ width___ exp.time_
 24 omega   19.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000 -153.1574 27

#__ type_ start__ end____ width___ exp.time_
 25 omega   19.00   44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  112.9385 25

#__ type_ start__ end____ width___ exp.time_
 26 omega   19.00   44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -31.5336 25

#__ type_ start__ end____ width___ exp.time_
 27 omega   25.00   51.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega   23.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000 -106.9279 25

#__ type_ start__ end____ width___ exp.time_
 29 omega   27.00   55.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
 30 omega  -17.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -80.0000  -19.2746 103

#__ type_ start__ end____ width___ exp.time_
 31 omega   25.00   51.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   39.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   25.00   51.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   27.00   53.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 35 omega   79.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 36 omega   30.00   55.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  -52.2837 25

#__ type_ start__ end____ width___ exp.time_
 37 omega   28.00   54.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   78.2239 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   28.00   54.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  -24.6687 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   29.00   55.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000 -156.6884 26

#__ type_ start__ end____ width___ exp.time_
 40 omega   28.00   61.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  178.3060 33

#__ type_ start__ end____ width___ exp.time_
 41 omega   32.00   62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000   34.8922 30

#__ type_ start__ end____ width___ exp.time_
 42 omega   30.00   58.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000   23.8958 28

#__ type_ start__ end____ width___ exp.time_
 43 omega   68.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  120.1555 26

#__ type_ start__ end____ width___ exp.time_
 44 omega   30.00   56.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  120.1555 26

#__ type_ start__ end____ width___ exp.time_
 45 omega   28.00   53.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000 -106.7416 25

#__ type_ start__ end____ width___ exp.time_
 46 omega   52.00   91.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000  -79.0000 -152.2537 39

#__ type_ start__ end____ width___ exp.time_
 47 omega   39.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   68.0000  149.5397 46

#__ type_ start__ end____ width___ exp.time_
 48 omega   40.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   62.0000   83.1475 43

#__ type_ start__ end____ width___ exp.time_
 49 omega   38.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   68.0000   -0.7729 27

#__ type_ start__ end____ width___ exp.time_
 50 omega  101.00  128.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   75.0000   -6.5104 27

#__ type_ start__ end____ width___ exp.time_
 51 omega   38.00   64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   75.0000   -6.5104 26

#__ type_ start__ end____ width___ exp.time_
 52 omega   38.00   78.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   74.0000 -171.0533 40

#__ type_ start__ end____ width___ exp.time_
 53 omega   49.00  136.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   53.0000  -29.6078 87

#__ type_ start__ end____ width___ exp.time_
 54 omega   37.00   62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000   72.1678 25

#__ type_ start__ end____ width___ exp.time_
 55 omega   37.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000 -137.3047 44

#__ type_ start__ end____ width___ exp.time_
 56 omega   -1.00  102.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -80.0000  162.2244 103

#__ type_ start__ end____ width___ exp.time_
 57 omega   55.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -77.0000 -124.8275 26

#__ type_ start__ end____ width___ exp.time_
 58 omega   41.00  132.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000  -86.2294 91

#__ type_ start__ end____ width___ exp.time_
 59 omega   42.00   68.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000  141.9252 26

#__ type_ start__ end____ width___ exp.time_
 60 omega   46.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   74.0000  -23.8421 25

#__ type_ start__ end____ width___ exp.time_
 61 omega   48.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   72.0000   34.9371 57

#__ type_ start__ end____ width___ exp.time_
 62 omega   25.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -80.0000   51.5622 61

#__ type_ start__ end____ width___ exp.time_
 63 omega   45.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   76.0000 -124.6739 53

#__ type_ start__ end____ width___ exp.time_
 64 omega   51.00  108.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   68.0000   86.0152 57

#__ type_ start__ end____ width___ exp.time_
 65 omega   47.00   82.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   74.0000  103.3933 35

#__ type_ start__ end____ width___ exp.time_
 66 omega   58.00  101.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   58.0000   -2.7076 43

#__ type_ start__ end____ width___ exp.time_
 67 omega   49.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   75.0000 -151.0277 50

#__ type_ start__ end____ width___ exp.time_
 68 omega   49.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   76.0000 -111.2662 35

#__ type_ start__ end____ width___ exp.time_
 69 omega   55.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   68.0000  150.9089 34

#__ type_ start__ end____ width___ exp.time_
 70 omega   49.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   76.0000   43.6784 35

#__ type_ start__ end____ width___ exp.time_
 71 omega   49.00   75.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   76.0000   -4.5477 26

#__ type_ start__ end____ width___ exp.time_
 72 omega   62.00  110.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   48.0000  127.6051 48

#__ type_ start__ end____ width___ exp.time_
 73 omega   53.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   75.0000   22.1826 35

#__ type_ start__ end____ width___ exp.time_
 74 omega   60.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   62.0000  -31.2185 30

#__ type_ start__ end____ width___ exp.time_
 75 omega   58.00  120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   70.0000 -141.4409 62

#__ type_ start__ end____ width___ exp.time_
 76 omega   61.00  101.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   57.0000  -66.4052 40

#__ type_ start__ end____ width___ exp.time_
 77 omega   53.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   75.0000  170.5094 40

#__ type_ start__ end____ width___ exp.time_
 78 omega   57.00  155.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   76.0000 -137.6349 98

#__ type_ start__ end____ width___ exp.time_
 79 omega   64.00  113.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   65.0000  -33.6159 49

#__ type_ start__ end____ width___ exp.time_
 80 omega   54.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000  -80.0000   23.8118 26

#__ type_ start__ end____ width___ exp.time_
 81 omega   66.00  128.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   56.0000   83.2721 62

#__ type_ start__ end____ width___ exp.time_
 82 omega   60.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   74.0000 -179.9020 29

#__ type_ start__ end____ width___ exp.time_
 83 omega   61.00  107.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   72.0000   48.8348 46

#__ type_ start__ end____ width___ exp.time_
 84 omega   69.00  156.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   64.0000 -112.7823 87

#__ type_ start__ end____ width___ exp.time_
 85 omega   64.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   71.0000  113.2159 33

#__ type_ start__ end____ width___ exp.time_
 86 omega   62.00  159.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   73.0000  144.9348 97

#__ type_ start__ end____ width___ exp.time_
 87 omega   69.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   63.0000  138.1917 27

#__ type_ start__ end____ width___ exp.time_
 88 omega   67.00  152.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   67.0000    4.8600 85

#__ type_ start__ end____ width___ exp.time_
 89 omega   75.00  119.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   64.0000   98.4132 44

#__ type_ start__ end____ width___ exp.time_
 90 omega   69.00  131.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   75.0000   64.1799 62

#__ type_ start__ end____ width___ exp.time_
 91 omega   85.00  110.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0000   62.0000   96.9679 25

#__ type_ start__ end____ width___ exp.time_
 92 omega   85.00  111.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0000   58.0000   92.8171 26

#__ type_ start__ end____ width___ exp.time_
 93 omega   78.00  104.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 94 omega   40.00  112.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   -4.9899 72

#__ type_ start__ end____ width___ exp.time_
 95 omega   83.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   72.0000 -121.2202 26

#__ type_ start__ end____ width___ exp.time_
 96 omega   78.00  104.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 97 omega   84.00  163.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
 98 omega   90.00  175.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 99 omega   85.00  111.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
100 omega   92.00  140.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   21.5671 48

#__ type_ start__ end____ width___ exp.time_
101 omega  132.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
102 omega   78.00  104.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
103 omega  133.00  159.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
104 omega   87.00  174.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
105 omega   78.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
106 omega   85.00  175.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
107 omega  138.00  174.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
108 omega   86.00  142.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -60.0000 56

#__ type_ start__ end____ width___ exp.time_
109 omega   84.00  110.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000  -90.9030 26

#__ type_ start__ end____ width___ exp.time_
110 omega   78.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 99

#__ type_ start__ end____ width___ exp.time_
111 omega   86.00  112.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
112 omega   78.00  173.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
113 omega  107.00  133.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  149.6128 26

#__ type_ start__ end____ width___ exp.time_
114 omega   78.00  104.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
115 omega   77.00  102.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  149.6128 25

#__ type_ start__ end____ width___ exp.time_
116 omega   85.00  175.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
117 omega   85.00  161.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
118 omega   85.00  172.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -30.0000 87

#__ type_ start__ end____ width___ exp.time_
119 omega   85.00  121.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
120 omega   84.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
121 omega   79.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
122 omega   79.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
123 omega   51.00  139.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -63.5902 88

#__ type_ start__ end____ width___ exp.time_
124 omega   38.00  139.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   77.9005 101

#__ type_ start__ end____ width___ exp.time_
125 omega   81.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
126 omega   79.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
127 omega  153.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
128 omega   85.00  149.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000    0.0000 64

#__ type_ start__ end____ width___ exp.time_
129 omega   47.00  119.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -159.5533 72

#__ type_ start__ end____ width___ exp.time_
130 phi    240.00  360.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
   0.0000    0.0000  -20.0000     -     120

#__ type_ start__ end____ width___ exp.time_
131 omega  -26.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
132 omega  -70.00   30.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
133 omega   -7.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       22.0000   76.0000  130.6806 99

#__ type_ start__ end____ width___ exp.time_
134 omega   -8.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       22.0000   77.0000  -81.4366 100

#__ type_ start__ end____ width___ exp.time_
135 omega   -6.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       22.0000   73.0000   -3.8630 97

#__ type_ start__ end____ width___ exp.time_
136 omega   -3.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0000   76.0000  -37.2601 99

#__ type_ start__ end____ width___ exp.time_
137 omega   10.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000 -153.8161 36

#__ type_ start__ end____ width___ exp.time_
138 omega   14.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000 -135.9234 32

#__ type_ start__ end____ width___ exp.time_
139 omega   15.00   47.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000  -69.6078 32

#__ type_ start__ end____ width___ exp.time_
140 omega   15.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000  177.1526 34

#__ type_ start__ end____ width___ exp.time_
141 omega   19.00   47.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -31.5336 28

#__ type_ start__ end____ width___ exp.time_
142 omega   19.00   47.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  112.9385 28

#__ type_ start__ end____ width___ exp.time_
143 omega   23.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000 -106.9279 26

#__ type_ start__ end____ width___ exp.time_
144 omega   28.00  128.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  178.3060 100

#__ type_ start__ end____ width___ exp.time_
145 omega   28.00  128.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  -52.2837 100

#__ type_ start__ end____ width___ exp.time_
146 omega   29.00  128.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000   34.8922 99

#__ type_ start__ end____ width___ exp.time_
147 omega   38.00  130.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   68.0000  149.5397 92

#__ type_ start__ end____ width___ exp.time_
148 omega   -5.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000  -80.0000  139.7917 103

#__ type_ start__ end____ width___ exp.time_
149 omega   37.00  136.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000   72.1678 99

#__ type_ start__ end____ width___ exp.time_
150 omega   38.00  136.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   74.0000 -171.0533 98

#__ type_ start__ end____ width___ exp.time_
151 omega   -1.00  102.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -80.0000  162.2244 103

#__ type_ start__ end____ width___ exp.time_
152 omega   40.00  140.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000  -86.2294 100

#__ type_ start__ end____ width___ exp.time_
153 omega    0.00  100.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -77.0000 -124.8275 100

#__ type_ start__ end____ width___ exp.time_
154 omega   51.00  142.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   66.0000 -134.2962 91

#__ type_ start__ end____ width___ exp.time_
155 omega   50.00  142.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   68.0000   86.0152 92

#__ type_ start__ end____ width___ exp.time_
156 omega   46.00  144.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   74.0000  103.3933 98

#__ type_ start__ end____ width___ exp.time_
157 omega    3.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -80.0000   51.5622 103

#__ type_ start__ end____ width___ exp.time_
158 omega   45.00  144.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   76.0000 -124.6739 99

#__ type_ start__ end____ width___ exp.time_
159 omega   47.00  143.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   72.0000   34.9371 96

#__ type_ start__ end____ width___ exp.time_
160 omega   46.00  144.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   74.0000  -23.8421 98

#__ type_ start__ end____ width___ exp.time_
161 omega   53.00  143.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   54.0000  -50.7287 90

#__ type_ start__ end____ width___ exp.time_
162 omega   49.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   76.0000   43.6784 99

#__ type_ start__ end____ width___ exp.time_
163 omega   55.00  149.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   48.0000 -149.1983 94

#__ type_ start__ end____ width___ exp.time_
164 omega   54.00  146.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   68.0000  150.9089 92

#__ type_ start__ end____ width___ exp.time_
165 omega   57.00  147.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   58.0000   -2.7076 90

#__ type_ start__ end____ width___ exp.time_
166 omega   52.00  147.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   70.0000 -128.6683 95

#__ type_ start__ end____ width___ exp.time_
167 omega   49.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   76.0000 -111.2662 99

#__ type_ start__ end____ width___ exp.time_
168 omega   56.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   50.0000  103.9165 92

#__ type_ start__ end____ width___ exp.time_
169 omega   49.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   76.0000   -4.5477 99

#__ type_ start__ end____ width___ exp.time_
170 omega   55.00  149.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   48.0000  127.6051 94

#__ type_ start__ end____ width___ exp.time_
171 omega   57.00  146.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   60.0000  -97.1784 89

#__ type_ start__ end____ width___ exp.time_
172 omega   78.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
173 omega   35.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 59

#__ type_ start__ end____ width___ exp.time_
174 omega   78.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
175 omega   86.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
176 omega   78.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
177 omega   38.00  138.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
178 omega   85.00  175.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
179 omega   38.00  138.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
180 omega   86.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
181 omega   36.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   12.0000 -150.0000 142

#__ type_ start__ end____ width___ exp.time_
182 omega   35.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
183 omega   37.00  140.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   -4.9899 103

#__ type_ start__ end____ width___ exp.time_
184 omega   38.00  138.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
185 omega   35.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
186 omega   38.00  104.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
187 omega   37.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -159.5533 39

#__ type_ start__ end____ width___ exp.time_
188 omega   36.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -120.0000 57

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω and π scans'
_diffrn_orient_matrix_UB_11      -0.0036097000
_diffrn_orient_matrix_UB_12      -0.1151245000
_diffrn_orient_matrix_UB_13      -0.0313470000
_diffrn_orient_matrix_UB_21      0.0462909000
_diffrn_orient_matrix_UB_22      -0.0338651000
_diffrn_orient_matrix_UB_23      0.0825042000
_diffrn_orient_matrix_UB_31      -0.0498086000
_diffrn_orient_matrix_UB_32      -0.0231925000
_diffrn_orient_matrix_UB_33      0.0348364000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.922
_reflns_number_gt                8965
_reflns_number_total             9108
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-14); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_shelxl_version_number           2014/6
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 4218 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         9108
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+4.7206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1120
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C77-C72 \\sim C77-C76
 with sigma of 0.02
3. Restrained atomic chiral volume
 C71
 fixed at 0 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
S1A \\sim S1B \\sim F1A \\sim F2A \\sim F3A \\sim F1B \\sim F2B \\sim F3B \\sim
O1A \\sim O2A \\sim O3A \\sim O1B \\sim O2B \\sim O3B \\sim C61A \\sim C61B:
within 1A with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 S1A, S1B, F1A, F2A, F3A, F1B, F2B, F3B, O1A, O2A, O3A, O1B, O2B, O3B, C61A,
 C61B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(S1B)=Sof(C61B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(O1B)=Sof(O2B)=Sof(O3B)=1-
 FVAR(1)
 Sof(S1A)=Sof(C61A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=
 FVAR(1)
7.a Free rotating group:
 S1A(C61A,F1A,F2A,F3A,O1A,O2A,O3A), S1B(C61B,F1B,F2B,F3B,O1B,O2B,O3B)
7.b Ternary CH refined with riding coordinates:
 C20(H20), C33(H33)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C13(H13), C15(H15), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35),
  C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76)
7.d Fitted hexagon refined as free rotating group:
 C71(C72,C73,C74,C75,C76)
7.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
P1 P 0.54503(4) 0.78784(7) 0.33823(5) 0.02862(19) Uani 1 1 d . . . . .
P2 P 0.65414(4) 0.74272(6) 0.38526(5) 0.02367(17) Uani 1 1 d . . . . .
N1 N 0.64780(12) 0.7487(2) 0.27709(16) 0.0240(5) Uani 1 1 d . . . . .
N2 N 0.54713(12) 0.7841(2) 0.23291(17) 0.0281(6) Uani 1 1 d . . . . .
N3 N 0.58866(12) 0.6798(2) 0.37449(17) 0.0276(6) Uani 1 1 d . . . . .
N4 N 0.61101(12) 0.8504(2) 0.38518(17) 0.0261(5) Uani 1 1 d . . . . .
C1 C 0.59677(14) 0.7673(2) 0.21796(19) 0.0251(6) Uani 1 1 d . . . . .
H1 H 0.5958 0.7687 0.1625 0.030 Uiso 1 1 calc R . . . .
C2 C 0.70144(14) 0.7371(3) 0.25792(19) 0.0253(6) Uani 1 1 d . . . . .
C3 C 0.72480(14) 0.8227(3) 0.2278(2) 0.0283(7) Uani 1 1 d . . . . .
C4 C 0.77832(16) 0.8074(3) 0.2148(2) 0.0386(8) Uani 1 1 d . . . . .
H4 H 0.7948 0.8642 0.1937 0.046 Uiso 1 1 calc R . . . .
C5 C 0.80816(16) 0.7108(4) 0.2320(3) 0.0458(10) Uani 1 1 d . . . . .
C6 C 0.78321(17) 0.6279(3) 0.2605(2) 0.0418(9) Uani 1 1 d . . . . .
H6 H 0.8034 0.5618 0.2717 0.050 Uiso 1 1 calc R . . . .
C7 C 0.72946(16) 0.6378(3) 0.2735(2) 0.0325(7) Uani 1 1 d . . . . .
C8 C 0.69378(17) 0.9283(3) 0.2074(2) 0.0358(8) Uani 1 1 d . . . . .
H8A H 0.6655 0.9266 0.1510 0.054 Uiso 1 1 calc GR . . . .
H8B H 0.7230 0.9843 0.2120 0.054 Uiso 1 1 calc GR . . . .
H8C H 0.6727 0.9426 0.2458 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.8662(2) 0.6950(5) 0.2173(5) 0.0780(18) Uani 1 1 d . . . . .
H9A H 0.8636 0.7270 0.1644 0.117 Uiso 1 1 calc GR . . . .
H9B H 0.8743 0.6189 0.2161 0.117 Uiso 1 1 calc GR . . . .
H9C H 0.8981 0.7289 0.2617 0.117 Uiso 1 1 calc GR . . . .
C10 C 0.7024(2) 0.5450(3) 0.3008(3) 0.0468(10) Uani 1 1 d . . . . .
H10A H 0.7026 0.5572 0.3569 0.070 Uiso 1 1 calc GR . . . .
H10B H 0.7252 0.4809 0.2998 0.070 Uiso 1 1 calc GR . . . .
H10C H 0.6616 0.5358 0.2636 0.070 Uiso 1 1 calc GR . . . .
C11 C 0.49048(14) 0.7866(3) 0.1660(2) 0.0338(8) Uani 1 1 d . . . . .
C12 C 0.45589(15) 0.8774(3) 0.1580(2) 0.0416(9) Uani 1 1 d . . . . .
C13 C 0.39958(17) 0.8749(4) 0.0975(3) 0.0571(13) Uani 1 1 d . . . . .
H13 H 0.3750 0.9356 0.0908 0.069 Uiso 1 1 calc R . . . .
C14 C 0.37827(18) 0.7887(4) 0.0474(3) 0.0595(14) Uani 1 1 d . . . . .
C15 C 0.4147(2) 0.7010(4) 0.0567(3) 0.0556(13) Uani 1 1 d . . . . .
H15 H 0.4007 0.6411 0.0221 0.067 Uiso 1 1 calc R . . . .
C16 C 0.47160(18) 0.6980(3) 0.1157(2) 0.0442(10) Uani 1 1 d . . . . .
C17 C 0.47751(19) 0.9740(3) 0.2085(3) 0.0489(10) Uani 1 1 d . . . . .
H17A H 0.4799 0.9602 0.2654 0.073 Uiso 1 1 calc GR . . . .
H17B H 0.4501 1.0328 0.1860 0.073 Uiso 1 1 calc GR . . . .
H17C H 0.5168 0.9927 0.2075 0.073 Uiso 1 1 calc GR . . . .
C18 C 0.3170(2) 0.7896(7) -0.0171(4) 0.092(3) Uani 1 1 d . . . . .
H18A H 0.2880 0.7666 0.0079 0.138 Uiso 1 1 calc GR . . . .
H18B H 0.3159 0.7412 -0.0620 0.138 Uiso 1 1 calc GR . . . .
H18C H 0.3073 0.8616 -0.0390 0.138 Uiso 1 1 calc GR . . . .
C19 C 0.5097(2) 0.6026(3) 0.1175(3) 0.0602(14) Uani 1 1 d . . . . .
H19A H 0.5344 0.6164 0.0838 0.090 Uiso 1 1 calc GR . . . .
H19B H 0.4844 0.5409 0.0955 0.090 Uiso 1 1 calc GR . . . .
H19C H 0.5349 0.5882 0.1744 0.090 Uiso 1 1 calc GR . . . .
C20 C 0.57320(15) 0.5670(3) 0.3613(2) 0.0304(7) Uani 1 1 d . . . . .
H20 H 0.5765 0.5449 0.3074 0.037 Uiso 1 1 calc R . . . .
C21 C 0.50911(16) 0.5529(3) 0.3567(2) 0.0368(8) Uani 1 1 d . . . . .
C22 C 0.4889(2) 0.5948(4) 0.4169(3) 0.0533(11) Uani 1 1 d . . . . .
H22 H 0.5151 0.6338 0.4616 0.064 Uiso 1 1 calc R . . . .
C23 C 0.4308(2) 0.5796(5) 0.4117(3) 0.0679(15) Uani 1 1 d . . . . .
H23 H 0.4172 0.6085 0.4528 0.081 Uiso 1 1 calc R . . . .
C24 C 0.3930(2) 0.5236(5) 0.3482(4) 0.0755(17) Uani 1 1 d . . . . .
H24 H 0.3529 0.5144 0.3441 0.091 Uiso 1 1 calc R . . . .
C25 C 0.4134(3) 0.4801(6) 0.2896(5) 0.093(2) Uani 1 1 d . . . . .
H25 H 0.3874 0.4388 0.2464 0.111 Uiso 1 1 calc R . . . .
C26 C 0.4707(2) 0.4956(5) 0.2926(4) 0.0655(14) Uani 1 1 d . . . . .
H26 H 0.4837 0.4670 0.2508 0.079 Uiso 1 1 calc R . . . .
C27 C 0.61516(15) 0.4999(3) 0.4290(2) 0.0314(7) Uani 1 1 d . . . . .
C28 C 0.62901(18) 0.3985(3) 0.4093(2) 0.0379(8) Uani 1 1 d . . . . .
H28 H 0.6133 0.3737 0.3542 0.045 Uiso 1 1 calc R . . . .
C29 C 0.6657(2) 0.3338(3) 0.4700(3) 0.0476(10) Uani 1 1 d . . . . .
H29 H 0.6746 0.2642 0.4566 0.057 Uiso 1 1 calc R . . . .
C30 C 0.6895(2) 0.3697(3) 0.5501(3) 0.0515(11) Uani 1 1 d . . . . .
H30 H 0.7148 0.3252 0.5917 0.062 Uiso 1 1 calc R . . . .
C31 C 0.6763(2) 0.4717(3) 0.5696(2) 0.0498(11) Uani 1 1 d . . . . .
H31 H 0.6926 0.4968 0.6246 0.060 Uiso 1 1 calc R . . . .
C32 C 0.63947(19) 0.5365(3) 0.5090(2) 0.0384(8) Uani 1 1 d . . . . .
H32 H 0.6309 0.6063 0.5223 0.046 Uiso 1 1 calc R . . . .
C33 C 0.62567(14) 0.9638(3) 0.3859(2) 0.0273(7) Uani 1 1 d . . . . .
H33 H 0.6208 0.9861 0.3284 0.033 Uiso 1 1 calc R . . . .
C34 C 0.58336(15) 1.0280(3) 0.4155(2) 0.0284(7) Uani 1 1 d . . . . .
C35 C 0.56248(17) 1.1246(3) 0.3775(2) 0.0354(8) Uani 1 1 d . . . . .
H35 H 0.5744 1.1490 0.3335 0.042 Uiso 1 1 calc R . . . .
C36 C 0.52427(19) 1.1850(3) 0.4040(3) 0.0432(9) Uani 1 1 d . . . . .
H36 H 0.5102 1.2511 0.3782 0.052 Uiso 1 1 calc R . . . .
C37 C 0.50664(19) 1.1501(4) 0.4672(3) 0.0471(10) Uani 1 1 d . . . . .
H37 H 0.4797 1.1911 0.4842 0.057 Uiso 1 1 calc R . . . .
C38 C 0.5282(2) 1.0545(4) 0.5067(3) 0.0495(10) Uani 1 1 d . . . . .
H38 H 0.5166 1.0312 0.5512 0.059 Uiso 1 1 calc R . . . .
C39 C 0.56648(18) 0.9937(3) 0.4809(2) 0.0397(8) Uani 1 1 d . . . . .
H39 H 0.5812 0.9285 0.5078 0.048 Uiso 1 1 calc R . . . .
C40 C 0.68942(15) 0.9816(2) 0.4397(2) 0.0291(7) Uani 1 1 d . . . . .
C41 C 0.71384(16) 0.9337(3) 0.5168(2) 0.0353(8) Uani 1 1 d . . . . .
H41 H 0.6906 0.8872 0.5366 0.042 Uiso 1 1 calc R . . . .
C42 C 0.77250(18) 0.9543(3) 0.5648(2) 0.0443(9) Uani 1 1 d . . . . .
H42 H 0.7894 0.9204 0.6167 0.053 Uiso 1 1 calc R . . . .
C43 C 0.80622(17) 1.0237(3) 0.5373(3) 0.0468(10) Uani 1 1 d . . . . .
H43 H 0.8460 1.0378 0.5704 0.056 Uiso 1 1 calc R . . . .
C44 C 0.78209(19) 1.0725(3) 0.4617(3) 0.0465(9) Uani 1 1 d . . . . .
H44 H 0.8052 1.1205 0.4429 0.056 Uiso 1 1 calc R . . . .
C45 C 0.72407(17) 1.0514(3) 0.4131(2) 0.0367(8) Uani 1 1 d . . . . .
H45 H 0.7078 1.0851 0.3610 0.044 Uiso 1 1 calc R . . . .
C71 C 0.31537(19) 0.8055(4) 0.2973(3) 0.094(2) Uani 1 1 d . . . . .
C72 C 0.28962(18) 0.8146(4) 0.3579(3) 0.090(2) Uani 1 1 d G . . . .
H72 H 0.2508 0.7885 0.3481 0.108 Uiso 1 1 calc R . . . .
C73 C 0.3207(2) 0.8618(5) 0.4329(3) 0.121(3) Uani 1 1 d G . . . .
H73 H 0.3031 0.8680 0.4743 0.145 Uiso 1 1 calc R . . . .
C74 C 0.3776(2) 0.8999(6) 0.4474(3) 0.133(4) Uani 1 1 d G . . . .
H74 H 0.3988 0.9322 0.4986 0.159 Uiso 1 1 calc R . . . .
C75 C 0.40333(18) 0.8909(5) 0.3868(4) 0.118(3) Uani 1 1 d G . . . .
H75 H 0.4422 0.9169 0.3967 0.141 Uiso 1 1 calc R . . . .
C76 C 0.3722(2) 0.8436(4) 0.3118(3) 0.094(2) Uani 1 1 d G . . . .
H76 H 0.3898 0.8374 0.2704 0.112 Uiso 1 1 calc R . . . .
C77 C 0.2840(7) 0.7643(8) 0.2213(7) 0.178(7) Uani 1 1 d . . . . .
H77A H 0.2885 0.6870 0.2225 0.267 Uiso 1 1 calc GR . . . .
H77B H 0.2990 0.7942 0.1798 0.267 Uiso 1 1 calc GR . . . .
H77C H 0.2421 0.7824 0.2072 0.267 Uiso 1 1 calc GR . . . .
S1A S 0.60893(9) 0.7941(2) 0.67529(11) 0.0413(6) Uani 0.624(8) 1 d . . P A 1
C61A C 0.53611(15) 0.7327(3) 0.64602(18) 0.060(2) Uani 0.624(8) 1 d G . P A 1
F1A F 0.49827(13) 0.7767(5) 0.5784(2) 0.100(3) Uani 0.624(8) 1 d G . P A 1
F2A F 0.5382(3) 0.6295(3) 0.6306(3) 0.131(4) Uani 0.624(8) 1 d G . P A 1
F3A F 0.51243(15) 0.7418(4) 0.7051(2) 0.082(2) Uani 0.624(8) 1 d G . P A 1
O1A O 0.62765(16) 0.7771(3) 0.60547(19) 0.0526(17) Uani 0.624(8) 1 d G . P A 1
O2A O 0.59071(19) 0.90075(18) 0.6842(3) 0.0631(18) Uani 0.624(8) 1 d G . P A 1
O3A O 0.64548(14) 0.7446(5) 0.75050(19) 0.090(3) Uani 0.624(8) 1 d G . P A 1
S1B S 0.5934(2) 0.7500(5) 0.6624(2) 0.0577(15) Uani 0.376(8) 1 d . . P A 2
C61B C 0.5134(2) 0.7511(4) 0.6374(3) 0.067(3) Uani 0.376(8) 1 d G . P A 2
F1B F 0.4890(2) 0.8385(5) 0.5966(5) 0.102(4) Uani 0.376(8) 1 d G . P A 2
F2B F 0.4878(4) 0.6688(5) 0.5903(5) 0.088(3) Uani 0.376(8) 1 d G . P A 2
F3B F 0.4983(3) 0.7467(6) 0.7047(4) 0.077(3) Uani 0.376(8) 1 d G . P A 2
O1B O 0.6017(3) 0.7550(5) 0.5838(3) 0.057(3) Uani 0.376(8) 1 d G . P A 2
O2B O 0.6058(3) 0.8470(7) 0.7091(4) 0.089(4) Uani 0.376(8) 1 d G . P A 2
O3B O 0.6157(4) 0.6553(7) 0.7092(5) 0.116(6) Uani 0.376(8) 1 d G . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.5342(11) . ?
P1 N2 1.837(3) . ?
P1 N3 1.704(3) . ?
P1 N4 1.709(3) . ?
P2 N1 1.823(3) . ?
P2 N3 1.716(3) . ?
P2 N4 1.708(3) . ?
N1 C1 1.323(4) . ?
N1 C2 1.445(4) . ?
N2 C1 1.322(5) . ?
N2 C11 1.457(4) . ?
N3 C20 1.467(4) . ?
N4 C33 1.471(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.396(5) . ?
C2 C7 1.403(4) . ?
C3 C4 1.394(5) . ?
C3 C8 1.508(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(6) . ?
C5 C6 1.377(7) . ?
C5 C9 1.515(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(6) . ?
C7 C10 1.491(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.394(6) . ?
C11 C16 1.393(6) . ?
C12 C13 1.402(5) . ?
C12 C17 1.485(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(8) . ?
C14 C15 1.386(8) . ?
C14 C18 1.516(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(5) . ?
C16 C19 1.506(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.527(5) . ?
C20 C27 1.517(4) . ?
C21 C22 1.393(7) . ?
C21 C26 1.381(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.360(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.374(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(5) . ?
C27 C32 1.382(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(5) . ?
C32 H32 0.9500 . ?
C33 H33 1.0000 . ?
C33 C34 1.519(4) . ?
C33 C40 1.515(5) . ?
C34 C35 1.392(5) . ?
C34 C39 1.393(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.371(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(5) . ?
C40 C45 1.393(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(6) . ?
C45 H45 0.9500 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C71 C77 1.375(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
S1A C61A 1.8220 . ?
S1A O1A 1.4393 . ?
S1A O2A 1.4389 . ?
S1A O3A 1.4389 . ?
C61A F1A 1.3322 . ?
C61A F2A 1.3323 . ?
C61A F3A 1.3319 . ?
S1B C61B 1.8217 . ?
S1B O1B 1.4389 . ?
S1B O2B 1.4391 . ?
S1B O3B 1.4391 . ?
C61B F1B 1.3324 . ?
C61B F2B 1.3320 . ?
C61B F3B 1.3319 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 P1 P2 86.39(9) . . ?
N3 P1 P2 42.38(9) . . ?
N3 P1 N2 97.02(13) . . ?
N3 P1 N4 80.66(13) . . ?
N4 P1 P2 42.10(9) . . ?
N4 P1 N2 98.47(13) . . ?
N1 P2 P1 86.91(9) . . ?
N3 P2 P1 41.99(9) . . ?
N3 P2 N1 98.88(13) . . ?
N4 P2 P1 42.15(9) . . ?
N4 P2 N1 97.32(13) . . ?
N4 P2 N3 80.34(14) . . ?
C1 N1 P2 122.0(2) . . ?
C1 N1 C2 120.5(3) . . ?
C2 N1 P2 117.4(2) . . ?
C1 N2 P1 121.9(2) . . ?
C1 N2 C11 120.8(3) . . ?
C11 N2 P1 116.8(2) . . ?
P1 N3 P2 95.63(14) . . ?
C20 N3 P1 128.7(2) . . ?
C20 N3 P2 129.8(2) . . ?
P2 N4 P1 95.75(14) . . ?
C33 N4 P1 129.3(2) . . ?
C33 N4 P2 128.9(2) . . ?
N1 C1 H1 118.7 . . ?
N2 C1 N1 122.7(3) . . ?
N2 C1 H1 118.7 . . ?
C3 C2 N1 120.7(3) . . ?
C3 C2 C7 122.2(3) . . ?
C7 C2 N1 117.1(3) . . ?
C2 C3 C8 122.6(3) . . ?
C4 C3 C2 117.7(3) . . ?
C4 C3 C8 119.7(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C9 121.1(5) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C9 119.9(4) . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.1(3) . . ?
C7 C6 H6 118.9 . . ?
C2 C7 C10 121.8(3) . . ?
C6 C7 C2 117.5(4) . . ?
C6 C7 C10 120.7(3) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N2 117.5(3) . . ?
C16 C11 N2 119.7(3) . . ?
C16 C11 C12 122.7(3) . . ?
C11 C12 C13 116.6(4) . . ?
C11 C12 C17 122.5(3) . . ?
C13 C12 C17 120.9(4) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 C12 123.1(5) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C15 118.2(4) . . ?
C13 C14 C18 121.2(6) . . ?
C15 C14 C18 120.6(6) . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.9(5) . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C15 117.5(4) . . ?
C11 C16 C19 124.1(3) . . ?
C15 C16 C19 118.2(4) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20 108.6 . . ?
N3 C20 C21 108.6(3) . . ?
N3 C20 C27 110.7(3) . . ?
C21 C20 H20 108.6 . . ?
C27 C20 H20 108.6 . . ?
C27 C20 C21 111.7(3) . . ?
C22 C21 C20 121.3(3) . . ?
C26 C21 C20 119.4(4) . . ?
C26 C21 C22 119.3(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(6) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(5) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(5) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.5(5) . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C20 118.4(3) . . ?
C32 C27 C20 121.9(3) . . ?
C32 C27 C28 119.7(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 120.2(4) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
N4 C33 H33 108.6 . . ?
N4 C33 C34 109.6(3) . . ?
N4 C33 C40 109.8(3) . . ?
C34 C33 H33 108.6 . . ?
C40 C33 H33 108.6 . . ?
C40 C33 C34 111.7(3) . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 C39 119.7(3) . . ?
C39 C34 C33 121.4(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 H39 120.1 . . ?
C38 C39 C34 119.9(4) . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C33 122.0(3) . . ?
C45 C40 C33 119.1(3) . . ?
C45 C40 C41 118.8(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(4) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(4) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
C40 C45 H45 119.5 . . ?
C44 C45 C40 120.9(4) . . ?
C44 C45 H45 119.5 . . ?
C72 C71 C76 120.0 . . ?
C77 C71 C72 120.6(7) . . ?
C77 C71 C76 119.3(7) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 H76 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H76 120.0 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O1A S1A C61A 104.5 . . ?
O2A S1A C61A 97.3 . . ?
O2A S1A O1A 115.0 . . ?
O3A S1A C61A 107.5 . . ?
O3A S1A O1A 115.0 . . ?
O3A S1A O2A 115.0 . . ?
F1A C61A S1A 111.9 . . ?
F1A C61A F2A 107.0 . . ?
F2A C61A S1A 111.8 . . ?
F3A C61A S1A 111.9 . . ?
F3A C61A F1A 107.0 . . ?
F3A C61A F2A 107.0 . . ?
O1B S1B C61B 104.5 . . ?
O1B S1B O2B 115.0 . . ?
O1B S1B O3B 115.0 . . ?
O2B S1B C61B 97.3 . . ?
O2B S1B O3B 115.0 . . ?
O3B S1B C61B 107.5 . . ?
F1B C61B S1B 111.8 . . ?
F2B C61B S1B 111.8 . . ?
F2B C61B F1B 107.0 . . ?
F3B C61B S1B 111.9 . . ?
F3B C61B F1B 107.0 . . ?
F3B C61B F2B 107.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P2 N1 C1 -2.3(2) . . . . ?
P1 P2 N1 C2 174.9(2) . . . . ?
P1 P2 N3 C20 154.1(4) . . . . ?
P1 P2 N4 C33 -154.0(4) . . . . ?
P1 N2 C1 N1 2.3(4) . . . . ?
P1 N2 C11 C12 63.9(4) . . . . ?
P1 N2 C11 C16 -112.9(3) . . . . ?
P1 N3 C20 C21 -34.4(4) . . . . ?
P1 N3 C20 C27 -157.4(3) . . . . ?
P1 N4 C33 C34 54.2(4) . . . . ?
P1 N4 C33 C40 177.2(2) . . . . ?
P2 P1 N2 C1 -3.0(2) . . . . ?
P2 P1 N2 C11 169.2(2) . . . . ?
P2 P1 N3 C20 -154.5(4) . . . . ?
P2 P1 N4 C33 153.9(4) . . . . ?
P2 N1 C1 N2 0.8(4) . . . . ?
P2 N1 C2 C3 -111.1(3) . . . . ?
P2 N1 C2 C7 66.9(3) . . . . ?
P2 N3 C20 C21 179.5(2) . . . . ?
P2 N3 C20 C27 56.5(4) . . . . ?
P2 N4 C33 C34 -160.1(2) . . . . ?
P2 N4 C33 C40 -37.1(4) . . . . ?
N1 P2 N3 P1 -75.21(14) . . . . ?
N1 P2 N3 C20 78.9(3) . . . . ?
N1 P2 N4 P1 77.12(14) . . . . ?
N1 P2 N4 C33 -76.9(3) . . . . ?
N1 C2 C3 C4 176.6(3) . . . . ?
N1 C2 C3 C8 -4.8(5) . . . . ?
N1 C2 C7 C6 -175.7(3) . . . . ?
N1 C2 C7 C10 5.8(5) . . . . ?
N2 P1 N3 P2 76.75(14) . . . . ?
N2 P1 N3 C20 -77.7(3) . . . . ?
N2 P1 N4 P2 -74.93(14) . . . . ?
N2 P1 N4 C33 78.9(3) . . . . ?
N2 C11 C12 C13 -175.0(3) . . . . ?
N2 C11 C12 C17 6.9(5) . . . . ?
N2 C11 C16 C15 174.7(3) . . . . ?
N2 C11 C16 C19 -9.0(6) . . . . ?
N3 P1 N2 C1 -44.1(3) . . . . ?
N3 P1 N2 C11 128.1(2) . . . . ?
N3 P1 N4 P2 20.84(14) . . . . ?
N3 P1 N4 C33 174.7(3) . . . . ?
N3 P2 N1 C1 38.1(3) . . . . ?
N3 P2 N1 C2 -144.7(2) . . . . ?
N3 P2 N4 P1 -20.70(13) . . . . ?
N3 P2 N4 C33 -174.7(3) . . . . ?
N3 C20 C21 C22 -50.5(4) . . . . ?
N3 C20 C21 C26 130.8(4) . . . . ?
N3 C20 C27 C28 -147.0(3) . . . . ?
N3 C20 C27 C32 33.2(5) . . . . ?
N4 P1 N2 C1 37.5(3) . . . . ?
N4 P1 N2 C11 -150.3(2) . . . . ?
N4 P1 N3 P2 -20.73(14) . . . . ?
N4 P1 N3 C20 -175.2(3) . . . . ?
N4 P2 N1 C1 -43.2(3) . . . . ?
N4 P2 N1 C2 134.0(2) . . . . ?
N4 P2 N3 P1 20.77(14) . . . . ?
N4 P2 N3 C20 174.9(3) . . . . ?
N4 C33 C34 C35 -140.5(3) . . . . ?
N4 C33 C34 C39 41.3(4) . . . . ?
N4 C33 C40 C41 -44.5(4) . . . . ?
N4 C33 C40 C45 138.4(3) . . . . ?
C1 N1 C2 C3 66.2(4) . . . . ?
C1 N1 C2 C7 -115.8(3) . . . . ?
C1 N2 C11 C12 -123.8(4) . . . . ?
C1 N2 C11 C16 59.4(4) . . . . ?
C2 N1 C1 N2 -176.3(3) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C2 C7 C6 2.2(5) . . . . ?
C3 C2 C7 C10 -176.2(3) . . . . ?
C3 C4 C5 C6 1.7(6) . . . . ?
C3 C4 C5 C9 179.7(4) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C5 C6 C7 C2 -1.2(5) . . . . ?
C5 C6 C7 C10 177.2(4) . . . . ?
C7 C2 C3 C4 -1.2(5) . . . . ?
C7 C2 C3 C8 177.3(3) . . . . ?
C8 C3 C4 C5 -179.3(3) . . . . ?
C9 C5 C6 C7 -178.7(4) . . . . ?
C11 N2 C1 N1 -169.6(3) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C11 C16 C15 -1.9(6) . . . . ?
C12 C11 C16 C19 174.4(4) . . . . ?
C12 C13 C14 C15 -1.0(6) . . . . ?
C12 C13 C14 C18 179.9(4) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C14 C15 C16 C11 0.7(6) . . . . ?
C14 C15 C16 C19 -175.8(4) . . . . ?
C16 C11 C12 C13 1.7(6) . . . . ?
C16 C11 C12 C17 -176.4(4) . . . . ?
C17 C12 C13 C14 177.9(4) . . . . ?
C18 C14 C15 C16 179.8(4) . . . . ?
C20 C21 C22 C23 -179.2(4) . . . . ?
C20 C21 C26 C25 178.2(5) . . . . ?
C20 C27 C28 C29 -178.1(4) . . . . ?
C20 C27 C32 C31 178.2(4) . . . . ?
C21 C20 C27 C28 91.8(4) . . . . ?
C21 C20 C27 C32 -88.0(4) . . . . ?
C21 C22 C23 C24 0.2(9) . . . . ?
C22 C21 C26 C25 -0.6(8) . . . . ?
C22 C23 C24 C25 1.3(10) . . . . ?
C23 C24 C25 C26 -2.4(12) . . . . ?
C24 C25 C26 C21 2.0(11) . . . . ?
C26 C21 C22 C23 -0.5(7) . . . . ?
C27 C20 C21 C22 71.9(5) . . . . ?
C27 C20 C21 C26 -106.8(4) . . . . ?
C27 C28 C29 C30 -1.0(7) . . . . ?
C28 C27 C32 C31 -1.6(6) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C29 C30 C31 C32 0.0(8) . . . . ?
C30 C31 C32 C27 0.7(7) . . . . ?
C32 C27 C28 C29 1.7(6) . . . . ?
C33 C34 C35 C36 -179.4(3) . . . . ?
C33 C34 C39 C38 179.5(4) . . . . ?
C33 C40 C41 C42 -178.7(3) . . . . ?
C33 C40 C45 C44 178.0(3) . . . . ?
C34 C33 C40 C41 77.3(4) . . . . ?
C34 C33 C40 C45 -99.8(4) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C35 C34 C39 C38 1.3(6) . . . . ?
C35 C36 C37 C38 1.6(7) . . . . ?
C36 C37 C38 C39 -1.4(7) . . . . ?
C37 C38 C39 C34 -0.1(7) . . . . ?
C39 C34 C35 C36 -1.1(6) . . . . ?
C40 C33 C34 C35 97.6(4) . . . . ?
C40 C33 C34 C39 -80.6(4) . . . . ?
C40 C41 C42 C43 1.5(6) . . . . ?
C41 C40 C45 C44 0.7(5) . . . . ?
C41 C42 C43 C44 -0.5(6) . . . . ?
C42 C43 C44 C45 -0.4(6) . . . . ?
C43 C44 C45 C40 0.2(6) . . . . ?
C45 C40 C41 C42 -1.6(5) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C77 C71 C72 C73 -176.4(7) . . . . ?
C77 C71 C76 C75 176.4(7) . . . . ?
O1A S1A C61A F1A -60.0 . . . . ?
O1A S1A C61A F2A 60.0 . . . . ?
O1A S1A C61A F3A -180.0 . . . . ?
O2A S1A C61A F1A 58.3 . . . . ?
O2A S1A C61A F2A 178.2 . . . . ?
O2A S1A C61A F3A -61.8 . . . . ?
O3A S1A C61A F1A 177.4 . . . . ?
O3A S1A C61A F2A -62.6 . . . . ?
O3A S1A C61A F3A 57.4 . . . . ?
O1B S1B C61B F1B -60.0 . . . . ?
O1B S1B C61B F2B 60.0 . . . . ?
O1B S1B C61B F3B 180.0 . . . . ?
O2B S1B C61B F1B 58.3 . . . . ?
O2B S1B C61B F2B 178.2 . . . . ?
O2B S1B C61B F3B -61.7 . . . . ?
O3B S1B C61B F1B 177.4 . . . . ?
O3B S1B C61B F2B -62.6 . . . . ?
O3B S1B C61B F3B 57.4 . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8 -6 -6 0.0387 8.0009 -5.9989 -5.9966 0.8497 0.0788 -0.4683
-2 -7 6 0.0253 -1.9932 -6.9968 5.9990 0.6246 0.6396 0.4705
-13 2 -2 0.0686 -13.0017 1.9977 -1.9979 -0.1204 -0.8344 0.5317
-7 -3 10 0.0402 -6.9938 -2.9975 9.9967 0.0570 0.6025 0.7661
7 3 -10 0.0402 6.9938 2.9975 -9.9967 -0.0570 -0.6025 -0.7661
-14 -3 6 0.0535 -13.9953 -2.9991 5.9995 0.2077 -0.0513 0.9756
14 3 -6 0.0535 13.9953 2.9991 -5.9995 -0.2077 0.0513 -0.9756
-5 7 5 0.0312 -5.0020 6.9987 4.9965 -0.9443 -0.0563 0.2609
13 -2 2 0.0686 13.0017 -1.9977 1.9979 0.1204 0.8344 -0.5317

_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            24.0580(3)
_cell_oxdiff_length_b            12.60453(16)
_cell_oxdiff_length_c            17.2650(2)
_cell_oxdiff_angle_alpha         90.0283(10)
_cell_oxdiff_angle_beta          109.8808(12)
_cell_oxdiff_angle_gamma         90.0107(11)
_cell_oxdiff_volume              4923.42(11)
_cell_oxdiff_measurement_reflns_used 65923
_diffrn_measurement_specimen_support 'polyimid foil'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_tro107
_database_code_depnum_ccdc_archive 'CCDC 1040125'
_audit_update_record             
;
2014-12-19 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_audit_creation_date             
;
'Tue Oct 14 17:56:38 2014'
;

_audit_block_code                ga_tro107
_audit_block_refno               2208
_audit_block_usercomment         'tr1475 yellow plate'


_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C53 H56 Cl Ir N4 P2, 2(C7 H8)'
_chemical_formula_sum            'C67 H72 Cl Ir N4 P2'
_chemical_properties_physical    air-sensitive
_chemical_formula_weight         1222.87
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C67 H72 Cl1 Ir1 N4 P2'
_chemical_oxdiff_usercomment     'tr1475 yellow plate'
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .

_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.53121(12)
_cell_length_b                   15.09347(18)
_cell_length_c                   16.48026(17)
_cell_angle_alpha                91.4726(9)
_cell_angle_beta                 100.9553(9)
_cell_angle_gamma                90.9436(9)
_cell_volume                     2814.45(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    60653
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      31.2240
_cell_measurement_theta_min      3.6290
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    2.522
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.1802
_exptl_crystal_size_mid          0.1270
_exptl_crystal_size_min          0.0255
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            210789
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.879
_diffrn_reflns_theta_min         3.278
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    7.00   84.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000  150.0000 154

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   28.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   38.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
  3 omega   31.00   57.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega  -21.00    5.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -80.0000 -118.0899 52

#__ type_ start__ end____ width___ exp.time_
  5 omega   29.00   59.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -80.0000 -118.0899 60

#__ type_ start__ end____ width___ exp.time_
  6 omega   31.00   57.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   38.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega  -37.00  -11.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000  -57.5378 52

#__ type_ start__ end____ width___ exp.time_
  8 omega   31.00   57.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000  -57.5378 52

#__ type_ start__ end____ width___ exp.time_
  9 omega  -39.00   15.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -38.0000    0.0000 108

#__ type_ start__ end____ width___ exp.time_
 10 omega    4.00   40.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000  -60.0000 72

#__ type_ start__ end____ width___ exp.time_
 11 omega   -1.00   27.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
 12 omega   -2.00   95.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000   30.0000 194

#__ type_ start__ end____ width___ exp.time_
 13 omega  -43.00   57.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000   90.0000 200

#__ type_ start__ end____ width___ exp.time_
 14 omega    3.00   67.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   38.0000    0.0000 128

#__ type_ start__ end____ width___ exp.time_
 15 omega  -43.00   -7.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000    0.0000 72

#__ type_ start__ end____ width___ exp.time_
 16 omega   21.00   57.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000    0.0000 72

#__ type_ start__ end____ width___ exp.time_
 17 omega   -3.00   89.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000 -150.0000 184

#__ type_ start__ end____ width___ exp.time_
 18 omega  -40.00   58.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -77.0000  -84.1682 196

#__ type_ start__ end____ width___ exp.time_
 19 omega   33.00   59.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -79.0000   22.4713 52

#__ type_ start__ end____ width___ exp.time_
 20 omega  -42.00   58.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -77.0000 -174.8655 200

#__ type_ start__ end____ width___ exp.time_
 21 omega   30.00   58.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -77.0000  126.6988 56

#__ type_ start__ end____ width___ exp.time_
 22 omega  -28.00    4.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -77.0000  126.6988 64

#__ type_ start__ end____ width___ exp.time_
 23 omega  -42.00   48.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -57.0000  -30.0000 180

#__ type_ start__ end____ width___ exp.time_
 24 omega  -44.00   58.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -79.0000  -78.1212 204

#__ type_ start__ end____ width___ exp.time_
 25 omega    6.00   96.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000 -180.0000 180

#__ type_ start__ end____ width___ exp.time_
 26 omega  -42.00   48.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -57.0000  120.0000 180

#__ type_ start__ end____ width___ exp.time_
 27 omega    6.00   96.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000   90.0000 180

#__ type_ start__ end____ width___ exp.time_
 28 omega   -3.00   97.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000    0.0000 200

#__ type_ start__ end____ width___ exp.time_
 29 omega   -3.00   97.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000 -120.0000 200

#__ type_ start__ end____ width___ exp.time_
 30 omega  -42.00   48.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -57.0000 -150.0000 180

#__ type_ start__ end____ width___ exp.time_
 31 omega    1.00   99.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   38.0000    0.0000 196

#__ type_ start__ end____ width___ exp.time_
 32 omega  -43.00   57.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000   60.0000 200

#__ type_ start__ end____ width___ exp.time_
 33 omega   -3.00   97.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000  120.0000 200

#__ type_ start__ end____ width___ exp.time_
 34 omega  -43.00   57.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000  150.0000 200

#__ type_ start__ end____ width___ exp.time_
 35 omega  -46.00   52.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -38.0000   30.0000 196

#__ type_ start__ end____ width___ exp.time_
 36 omega  -43.00   57.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000    0.0000 200

#__ type_ start__ end____ width___ exp.time_
 37 omega  -43.00   59.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -79.0000   22.4713 204

#__ type_ start__ end____ width___ exp.time_
 38 omega  -42.00   58.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -77.0000  -84.1682 200

#__ type_ start__ end____ width___ exp.time_
 39 omega  -42.00   58.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -77.0000 -174.8655 200

#__ type_ start__ end____ width___ exp.time_
 40 omega  -42.00   58.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -77.0000  126.6988 200

#__ type_ start__ end____ width___ exp.time_
 41 omega  -43.00   46.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000  -57.5378 178

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0024180000
_diffrn_orient_matrix_UB_12      -0.0463981000
_diffrn_orient_matrix_UB_13      0.0055270000
_diffrn_orient_matrix_UB_21      -0.0494569000
_diffrn_orient_matrix_UB_22      0.0052599000
_diffrn_orient_matrix_UB_23      0.0193897000
_diffrn_orient_matrix_UB_31      -0.0384115000
_diffrn_orient_matrix_UB_32      -0.0055206000
_diffrn_orient_matrix_UB_33      -0.0389480000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18429
_reflns_number_total             19792
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-14); encifer 1.4 (CCDC, 2011)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         2.340
_refine_diff_density_min         -1.738
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         19792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+2.9563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0747
_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.a Ternary CH refined with riding coordinates:
 C2(H2), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C49(H49A,H49B), C52(H52A,H52B), C53(H53A,H53B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C32(H32), C39(H39),
 C41(H41), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C72(H72), C73(H73),
  C74(H74), C75(H75), C76(H76)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C67(H67A,H67B,H67C), C77(H77A,
 H77B,H77C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Ir Ir 0.34709(2) 0.54360(2) 0.14467(2) 0.01212(3) Uani 1 1 d . . . . .
Cl Cl 0.52614(5) 0.62414(4) 0.19690(4) 0.01952(11) Uani 1 1 d . . . . .
P1 P 0.19372(5) 0.83025(4) 0.15662(4) 0.01343(10) Uani 1 1 d . . . . .
P2 P 0.17463(5) 0.76011(4) 0.29143(4) 0.01363(10) Uani 1 1 d . . . . .
N1 N 0.26804(17) 0.83613(12) 0.25804(12) 0.0147(4) Uani 1 1 d . . . . .
N2 N 0.08130(17) 0.79934(13) 0.20652(12) 0.0154(4) Uani 1 1 d . . . . .
N3 N 0.24030(17) 0.72577(12) 0.12611(11) 0.0124(3) Uani 1 1 d . . . . .
N4 N 0.22441(17) 0.66153(12) 0.24932(11) 0.0127(3) Uani 1 1 d . . . . .
C1 C 0.25790(19) 0.65202(14) 0.17352(13) 0.0126(4) Uani 1 1 d . . . . .
C2 C 0.3940(2) 0.84735(15) 0.29402(14) 0.0156(4) Uani 1 1 d . . . . .
H2 H 0.4342 0.7901 0.2876 0.019 Uiso 1 1 calc R . . . .
C3 C 0.4528(2) 0.91981(16) 0.25210(14) 0.0169(4) Uani 1 1 d . . . . .
C4 C 0.5668(2) 0.90768(18) 0.23783(16) 0.0232(5) Uani 1 1 d . . . . .
H4 H 0.6053 0.8536 0.2525 0.028 Uiso 1 1 calc R . . . .
C5 C 0.6254(3) 0.9734(2) 0.20242(19) 0.0312(6) Uani 1 1 d . . . . .
H5 H 0.7030 0.9642 0.1927 0.037 Uiso 1 1 calc R . . . .
C6 C 0.5698(3) 1.0522(2) 0.18158(19) 0.0332(7) Uani 1 1 d . . . . .
H6 H 0.6092 1.0974 0.1574 0.040 Uiso 1 1 calc R . . . .
C7 C 0.4566(3) 1.06556(18) 0.19581(18) 0.0280(6) Uani 1 1 d . . . . .
H7 H 0.4189 1.1200 0.1815 0.034 Uiso 1 1 calc R . . . .
C8 C 0.3978(2) 0.99942(16) 0.23100(16) 0.0214(5) Uani 1 1 d . . . . .
H8 H 0.3201 1.0089 0.2405 0.026 Uiso 1 1 calc R . . . .
C9 C 0.4051(2) 0.87011(15) 0.38618(15) 0.0177(4) Uani 1 1 d . . . . .
C10 C 0.3209(2) 0.92094(17) 0.41521(16) 0.0224(5) Uani 1 1 d . . . . .
H10 H 0.2542 0.9408 0.3776 0.027 Uiso 1 1 calc R . . . .
C11 C 0.3343(3) 0.94278(19) 0.49932(17) 0.0297(6) Uani 1 1 d . . . . .
H11 H 0.2769 0.9779 0.5185 0.036 Uiso 1 1 calc R . . . .
C12 C 0.4303(3) 0.9137(2) 0.55504(17) 0.0329(7) Uani 1 1 d . . . . .
H12 H 0.4389 0.9286 0.6123 0.039 Uiso 1 1 calc R . . . .
C13 C 0.5133(3) 0.8630(2) 0.52676(18) 0.0321(7) Uani 1 1 d . . . . .
H13 H 0.5792 0.8424 0.5648 0.039 Uiso 1 1 calc R . . . .
C14 C 0.5014(2) 0.84174(18) 0.44274(16) 0.0240(5) Uani 1 1 d . . . . .
H14 H 0.5599 0.8074 0.4239 0.029 Uiso 1 1 calc R . . . .
C15 C -0.0467(2) 0.78808(15) 0.18428(14) 0.0150(4) Uani 1 1 d . . . . .
H15 H -0.0651 0.7264 0.1613 0.018 Uiso 1 1 calc R . . . .
C16 C -0.1021(2) 0.85276(16) 0.11922(15) 0.0171(4) Uani 1 1 d . . . . .
C17 C -0.0612(2) 0.93980(17) 0.11718(17) 0.0236(5) Uani 1 1 d . . . . .
H17 H 0.0057 0.9605 0.1564 0.028 Uiso 1 1 calc R . . . .
C18 C -0.1183(3) 0.9968(2) 0.0576(2) 0.0321(6) Uani 1 1 d . . . . .
H18 H -0.0887 1.0556 0.0554 0.038 Uiso 1 1 calc R . . . .
C19 C -0.2180(3) 0.9678(2) 0.0018(2) 0.0348(7) Uani 1 1 d . . . . .
H19 H -0.2574 1.0068 -0.0382 0.042 Uiso 1 1 calc R . . . .
C20 C -0.2598(3) 0.8818(2) 0.00484(19) 0.0340(7) Uani 1 1 d . . . . .
H20 H -0.3283 0.8618 -0.0331 0.041 Uiso 1 1 calc R . . . .
C21 C -0.2024(2) 0.82468(18) 0.06278(16) 0.0241(5) Uani 1 1 d . . . . .
H21 H -0.2317 0.7657 0.0641 0.029 Uiso 1 1 calc R . . . .
C22 C -0.0988(2) 0.79884(16) 0.26207(14) 0.0162(4) Uani 1 1 d . . . . .
C23 C -0.1856(2) 0.73975(16) 0.27779(16) 0.0194(5) Uani 1 1 d . . . . .
H23 H -0.2133 0.6928 0.2391 0.023 Uiso 1 1 calc R . . . .
C24 C -0.2320(2) 0.74887(18) 0.34949(17) 0.0238(5) Uani 1 1 d . . . . .
H24 H -0.2911 0.7082 0.3596 0.029 Uiso 1 1 calc R . . . .
C25 C -0.1922(2) 0.8171(2) 0.40605(17) 0.0257(5) Uani 1 1 d . . . . .
H25 H -0.2228 0.8228 0.4555 0.031 Uiso 1 1 calc R . . . .
C26 C -0.1072(2) 0.87736(18) 0.39033(17) 0.0245(5) Uani 1 1 d . . . . .
H26 H -0.0808 0.9249 0.4287 0.029 Uiso 1 1 calc R . . . .
C27 C -0.0609(2) 0.86846(17) 0.31904(16) 0.0214(5) Uani 1 1 d . . . . .
H27 H -0.0029 0.9099 0.3088 0.026 Uiso 1 1 calc R . . . .
C28 C 0.2454(2) 0.71648(14) 0.03872(14) 0.0141(4) Uani 1 1 d . . . . .
C29 C 0.3459(2) 0.74436(15) 0.00905(14) 0.0156(4) Uani 1 1 d . . . . .
C30 C 0.3472(2) 0.72869(17) -0.07444(15) 0.0204(5) Uani 1 1 d . . . . .
H30 H 0.4158 0.7453 -0.0950 0.025 Uiso 1 1 calc R . . . .
C31 C 0.2515(2) 0.68944(18) -0.12915(15) 0.0235(5) Uani 1 1 d . . . . .
C32 C 0.1492(2) 0.67053(17) -0.09871(15) 0.0213(5) Uani 1 1 d . . . . .
H32 H 0.0814 0.6475 -0.1356 0.026 Uiso 1 1 calc R . . . .
C33 C 0.1440(2) 0.68453(15) -0.01580(14) 0.0162(4) Uani 1 1 d . . . . .
C34 C 0.4466(2) 0.79369(17) 0.06315(16) 0.0205(5) Uani 1 1 d . . . . .
H34A H 0.4239 0.8549 0.0721 0.031 Uiso 1 1 calc GR . . . .
H34B H 0.5155 0.7936 0.0363 0.031 Uiso 1 1 calc GR . . . .
H34C H 0.4663 0.7648 0.1165 0.031 Uiso 1 1 calc GR . . . .
C35 C 0.2580(3) 0.6677(2) -0.21782(17) 0.0374(7) Uani 1 1 d . . . . .
H35A H 0.3194 0.7049 -0.2344 0.056 Uiso 1 1 calc GR . . . .
H35B H 0.1816 0.6790 -0.2533 0.056 Uiso 1 1 calc GR . . . .
H35C H 0.2772 0.6052 -0.2235 0.056 Uiso 1 1 calc GR . . . .
C36 C 0.0293(2) 0.66850(17) 0.01329(16) 0.0205(5) Uani 1 1 d . . . . .
H36A H 0.0454 0.6412 0.0675 0.031 Uiso 1 1 calc GR . . . .
H36B H -0.0222 0.6288 -0.0265 0.031 Uiso 1 1 calc GR . . . .
H36C H -0.0099 0.7251 0.0178 0.031 Uiso 1 1 calc GR . . . .
C37 C 0.2255(2) 0.58340(14) 0.29991(14) 0.0144(4) Uani 1 1 d . . . . .
C38 C 0.1233(2) 0.53020(15) 0.29150(14) 0.0156(4) Uani 1 1 d . . . . .
C39 C 0.1279(2) 0.45150(16) 0.33493(16) 0.0197(5) Uani 1 1 d . . . . .
H39 H 0.0599 0.4136 0.3275 0.024 Uiso 1 1 calc R . . . .
C40 C 0.2300(2) 0.42747(16) 0.38872(15) 0.0197(5) Uani 1 1 d . . . . .
C41 C 0.3263(2) 0.48613(16) 0.40203(15) 0.0190(4) Uani 1 1 d . . . . .
H41 H 0.3947 0.4721 0.4412 0.023 Uiso 1 1 calc R . . . .
C42 C 0.3256(2) 0.56495(15) 0.35968(14) 0.0157(4) Uani 1 1 d . . . . .
C43 C 0.0078(2) 0.55607(17) 0.23842(17) 0.0212(5) Uani 1 1 d . . . . .
H43A H -0.0244 0.6066 0.2647 0.032 Uiso 1 1 calc GR . . . .
H43B H -0.0485 0.5059 0.2324 0.032 Uiso 1 1 calc GR . . . .
H43C H 0.0213 0.5725 0.1838 0.032 Uiso 1 1 calc GR . . . .
C44 C 0.2360(3) 0.34109(19) 0.4333(2) 0.0318(6) Uani 1 1 d . . . . .
H44A H 0.2291 0.3525 0.4909 0.048 Uiso 1 1 calc GR . . . .
H44B H 0.3116 0.3132 0.4315 0.048 Uiso 1 1 calc GR . . . .
H44C H 0.1711 0.3015 0.4063 0.048 Uiso 1 1 calc GR . . . .
C45 C 0.4278(2) 0.62971(16) 0.38196(15) 0.0199(5) Uani 1 1 d . . . . .
H45A H 0.4624 0.6402 0.3330 0.030 Uiso 1 1 calc GR . . . .
H45B H 0.4877 0.6054 0.4255 0.030 Uiso 1 1 calc GR . . . .
H45C H 0.4001 0.6858 0.4019 0.030 Uiso 1 1 calc GR . . . .
C46 C 0.2056(2) 0.44899(15) 0.12711(15) 0.0168(4) Uani 1 1 d . . . . .
H46 H 0.140(3) 0.470(2) 0.1514(19) 0.020 Uiso 1 1 d R . . . .
C47 C 0.2160(2) 0.48625(15) 0.05013(15) 0.0160(4) Uani 1 1 d . . . . .
H47 H 0.159(3) 0.528(2) 0.0276(18) 0.019 Uiso 1 1 d R . . . .
C48 C 0.2683(2) 0.44127(16) -0.01714(15) 0.0187(4) Uani 1 1 d . . . . .
H48A H 0.2850 0.4862 -0.0563 0.022 Uiso 1 1 calc R . . . .
H48B H 0.2098 0.3980 -0.0481 0.022 Uiso 1 1 calc R . . . .
C49 C 0.3825(2) 0.39319(16) 0.01719(15) 0.0188(4) Uani 1 1 d . . . . .
H49A H 0.3628 0.3329 0.0334 0.023 Uiso 1 1 calc R . . . .
H49B H 0.4307 0.3873 -0.0263 0.023 Uiso 1 1 calc R . . . .
C50 C 0.4533(2) 0.44353(16) 0.09156(16) 0.0186(4) Uani 1 1 d . . . . .
H50 H 0.519(3) 0.475(2) 0.0866(19) 0.022 Uiso 1 1 d R . . . .
C51 C 0.4478(2) 0.42402(16) 0.17306(16) 0.0195(5) Uani 1 1 d . . . . .
H51 H 0.514(3) 0.442(2) 0.213(2) 0.023 Uiso 1 1 d R . . . .
C52 C 0.3699(3) 0.35281(17) 0.19898(17) 0.0249(5) Uani 1 1 d . . . . .
H52A H 0.3714 0.3600 0.2591 0.030 Uiso 1 1 calc R . . . .
H52B H 0.4024 0.2941 0.1890 0.030 Uiso 1 1 calc R . . . .
C53 C 0.2420(2) 0.35546(17) 0.15267(16) 0.0226(5) Uani 1 1 d . . . . .
H53A H 0.2323 0.3162 0.1027 0.027 Uiso 1 1 calc R . . . .
H53B H 0.1891 0.3325 0.1885 0.027 Uiso 1 1 calc R . . . .
C61 C -0.0475(4) 0.1268(2) 0.3159(3) 0.0496(9) Uani 1 1 d . . . . .
C62 C 0.0673(4) 0.1077(3) 0.3600(3) 0.0579(11) Uani 1 1 d . . . . .
H62 H 0.0786 0.0890 0.4155 0.069 Uiso 1 1 calc R . . . .
C63 C 0.1606(4) 0.1168(3) 0.3211(3) 0.0583(11) Uani 1 1 d . . . . .
H63 H 0.2365 0.1015 0.3502 0.070 Uiso 1 1 calc R . . . .
C64 C 0.1515(4) 0.1468(3) 0.2418(4) 0.0757(17) Uani 1 1 d . . . . .
H64 H 0.2195 0.1552 0.2179 0.091 Uiso 1 1 calc R . . . .
C65 C 0.0431(4) 0.1638(3) 0.1999(3) 0.0627(12) Uani 1 1 d . . . . .
H65 H 0.0338 0.1842 0.1450 0.075 Uiso 1 1 calc R . . . .
C66 C -0.0566(3) 0.1519(2) 0.2356(2) 0.0455(8) Uani 1 1 d . . . . .
H66 H -0.1326 0.1614 0.2033 0.055 Uiso 1 1 calc R . . . .
C67 C -0.1497(5) 0.1174(3) 0.3547(3) 0.0694(14) Uani 1 1 d . . . . .
H67A H -0.1932 0.0625 0.3343 0.104 Uiso 1 1 calc GR . . . .
H67B H -0.2013 0.1681 0.3413 0.104 Uiso 1 1 calc GR . . . .
H67C H -0.1237 0.1154 0.4148 0.104 Uiso 1 1 calc GR . . . .
C71 C 0.8362(3) 0.3638(2) 0.46412(18) 0.0312(6) Uani 1 1 d . . . . .
C72 C 0.8459(3) 0.4467(2) 0.4299(2) 0.0401(8) Uani 1 1 d . . . . .
H72 H 0.9211 0.4754 0.4356 0.048 Uiso 1 1 calc R . . . .
C73 C 0.7458(5) 0.4876(2) 0.3876(2) 0.0513(11) Uani 1 1 d . . . . .
H73 H 0.7529 0.5437 0.3641 0.062 Uiso 1 1 calc R . . . .
C74 C 0.6374(4) 0.4469(3) 0.3799(2) 0.0492(10) Uani 1 1 d . . . . .
H74 H 0.5690 0.4753 0.3519 0.059 Uiso 1 1 calc R . . . .
C75 C 0.6274(3) 0.3658(3) 0.4123(2) 0.0444(9) Uani 1 1 d . . . . .
H75 H 0.5519 0.3374 0.4062 0.053 Uiso 1 1 calc R . . . .
C76 C 0.7249(3) 0.3248(2) 0.4535(2) 0.0354(7) Uani 1 1 d . . . . .
H76 H 0.7161 0.2680 0.4754 0.043 Uiso 1 1 calc R . . . .
C77 C 0.9423(4) 0.3191(4) 0.5102(3) 0.0672(14) Uani 1 1 d . . . . .
H77A H 0.9854 0.2913 0.4707 0.101 Uiso 1 1 calc GR . . . .
H77B H 0.9172 0.2736 0.5450 0.101 Uiso 1 1 calc GR . . . .
H77C H 0.9939 0.3630 0.5451 0.101 Uiso 1 1 calc GR . . . .


_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
Ir Cl 2.3812(6) . ?
Ir C1 2.040(2) . ?
Ir C46 2.123(2) . ?
Ir C47 2.110(2) . ?
Ir C50 2.224(2) . ?
Ir C51 2.175(2) . ?
P1 P2 2.5305(8) . ?
P1 N1 1.727(2) . ?
P1 N2 1.726(2) . ?
P1 N3 1.7658(19) . ?
P2 N1 1.731(2) . ?
P2 N2 1.720(2) . ?
P2 N4 1.7752(19) . ?
N1 C2 1.466(3) . ?
N2 C15 1.457(3) . ?
N3 C1 1.372(3) . ?
N3 C28 1.456(3) . ?
N4 C1 1.381(3) . ?
N4 C37 1.460(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.525(3) . ?
C2 C9 1.529(3) . ?
C3 C4 1.393(4) . ?
C3 C8 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.397(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(4) . ?
C9 C14 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(4) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.525(3) . ?
C15 C22 1.522(3) . ?
C16 C17 1.392(3) . ?
C16 C21 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(3) . ?
C22 C27 1.398(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.403(3) . ?
C28 C33 1.403(3) . ?
C29 C30 1.393(3) . ?
C29 C34 1.497(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(4) . ?
C31 C32 1.395(4) . ?
C31 C35 1.505(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(3) . ?
C33 C36 1.508(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.398(3) . ?
C37 C42 1.405(3) . ?
C38 C39 1.399(3) . ?
C38 C43 1.511(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(4) . ?
C40 C41 1.389(4) . ?
C40 C44 1.509(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(3) . ?
C42 C45 1.503(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.97(3) . ?
C46 C47 1.426(3) . ?
C46 C53 1.526(3) . ?
C47 H47 0.95(3) . ?
C47 C48 1.511(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.533(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.516(3) . ?
C50 H50 0.90(3) . ?
C50 C51 1.395(4) . ?
C51 H51 0.94(3) . ?
C51 C52 1.510(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.528(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C61 C62 1.422(6) . ?
C61 C66 1.371(6) . ?
C61 C67 1.451(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.360(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.380(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.341(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.398(6) . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 C72 1.397(5) . ?
C71 C76 1.382(5) . ?
C71 C77 1.493(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.392(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.365(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.361(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.365(5) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?

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
C1 Ir Cl 87.99(6) . . ?
C1 Ir C46 98.71(9) . . ?
C1 Ir C47 98.93(9) . . ?
C1 Ir C50 167.59(9) . . ?
C1 Ir C51 154.28(9) . . ?
C46 Ir Cl 163.67(7) . . ?
C46 Ir C50 88.15(9) . . ?
C46 Ir C51 80.79(9) . . ?
C47 Ir Cl 154.30(7) . . ?
C47 Ir C46 39.36(9) . . ?
C47 Ir C50 79.80(9) . . ?
C47 Ir C51 96.67(9) . . ?
C50 Ir Cl 88.16(7) . . ?
C51 Ir Cl 86.73(7) . . ?
C51 Ir C50 36.96(10) . . ?
N1 P1 P2 43.03(7) . . ?
N1 P1 N3 99.79(9) . . ?
N2 P1 P2 42.65(7) . . ?
N2 P1 N1 79.82(10) . . ?
N2 P1 N3 101.05(9) . . ?
N3 P1 P2 86.59(6) . . ?
N1 P2 P1 42.89(7) . . ?
N1 P2 N4 99.18(9) . . ?
N2 P2 P1 42.84(7) . . ?
N2 P2 N1 79.87(10) . . ?
N2 P2 N4 101.18(9) . . ?
N4 P2 P1 86.26(6) . . ?
P1 N1 P2 94.08(10) . . ?
C2 N1 P1 131.58(16) . . ?
C2 N1 P2 123.95(15) . . ?
P2 N2 P1 94.51(10) . . ?
C15 N2 P1 136.19(16) . . ?
C15 N2 P2 128.02(16) . . ?
C1 N3 P1 126.57(15) . . ?
C1 N3 C28 118.30(18) . . ?
C28 N3 P1 114.66(14) . . ?
C1 N4 P2 126.27(15) . . ?
C1 N4 C37 118.20(18) . . ?
C37 N4 P2 115.50(14) . . ?
N3 C1 Ir 124.06(16) . . ?
N3 C1 N4 114.06(19) . . ?
N4 C1 Ir 121.30(15) . . ?
N1 C2 H2 108.9 . . ?
N1 C2 C3 111.89(19) . . ?
N1 C2 C9 107.97(19) . . ?
C3 C2 H2 108.9 . . ?
C3 C2 C9 110.27(18) . . ?
C9 C2 H2 108.9 . . ?
C4 C3 C2 119.3(2) . . ?
C8 C3 C2 121.7(2) . . ?
C8 C3 C4 118.9(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 120.0(3) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C2 121.2(2) . . ?
C14 C9 C2 120.3(2) . . ?
C14 C9 C10 118.5(2) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.8(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
N2 C15 H15 108.3 . . ?
N2 C15 C16 112.54(19) . . ?
N2 C15 C22 108.85(19) . . ?
C16 C15 H15 108.3 . . ?
C22 C15 H15 108.3 . . ?
C22 C15 C16 110.55(18) . . ?
C17 C16 C15 122.9(2) . . ?
C21 C16 C15 118.1(2) . . ?
C21 C16 C17 118.9(2) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.7(3) . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C15 120.7(2) . . ?
C23 C22 C27 118.7(2) . . ?
C27 C22 C15 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.5(2) . . ?
C26 C27 H27 119.8 . . ?
C29 C28 N3 121.0(2) . . ?
C33 C28 N3 118.0(2) . . ?
C33 C28 C29 120.8(2) . . ?
C28 C29 C34 122.0(2) . . ?
C30 C29 C28 117.8(2) . . ?
C30 C29 C34 120.2(2) . . ?
C29 C30 H30 118.7 . . ?
C29 C30 C31 122.5(2) . . ?
C31 C30 H30 118.7 . . ?
C30 C31 C35 121.5(3) . . ?
C32 C31 C30 117.7(2) . . ?
C32 C31 C35 120.8(3) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.8(2) . . ?
C33 C32 H32 119.1 . . ?
C28 C33 C36 121.3(2) . . ?
C32 C33 C28 118.8(2) . . ?
C32 C33 C36 119.9(2) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N4 119.1(2) . . ?
C38 C37 C42 120.4(2) . . ?
C42 C37 N4 120.4(2) . . ?
C37 C38 C39 118.8(2) . . ?
C37 C38 C43 122.0(2) . . ?
C39 C38 C43 119.2(2) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.5(2) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C44 121.3(2) . . ?
C41 C40 C39 118.3(2) . . ?
C41 C40 C44 120.4(2) . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.0(2) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C45 121.8(2) . . ?
C41 C42 C37 118.4(2) . . ?
C41 C42 C45 119.7(2) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Ir C46 H46 111.4(18) . . ?
C47 C46 Ir 69.83(13) . . ?
C47 C46 H46 115.7(18) . . ?
C47 C46 C53 124.7(2) . . ?
C53 C46 Ir 114.43(17) . . ?
C53 C46 H46 112.7(18) . . ?
Ir C47 H47 111.8(18) . . ?
C46 C47 Ir 70.81(13) . . ?
C46 C47 H47 117.6(18) . . ?
C46 C47 C48 125.7(2) . . ?
C48 C47 Ir 112.20(16) . . ?
C48 C47 H47 111.0(18) . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C47 C48 C49 112.41(19) . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 C48 110.86(19) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
Ir C50 H50 103(2) . . ?
C49 C50 Ir 112.68(16) . . ?
C49 C50 H50 120(2) . . ?
C51 C50 Ir 69.59(14) . . ?
C51 C50 C49 123.4(2) . . ?
C51 C50 H50 114(2) . . ?
Ir C51 H51 104.8(19) . . ?
C50 C51 Ir 73.45(14) . . ?
C50 C51 H51 116(2) . . ?
C50 C51 C52 125.3(2) . . ?
C52 C51 Ir 109.74(17) . . ?
C52 C51 H51 115.6(19) . . ?
C51 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
C51 C52 C53 112.9(2) . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 H52A 109.0 . . ?
C53 C52 H52B 109.0 . . ?
C46 C53 C52 112.2(2) . . ?
C46 C53 H53A 109.2 . . ?
C46 C53 H53B 109.2 . . ?
C52 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C62 C61 C67 120.5(4) . . ?
C66 C61 C62 117.1(4) . . ?
C66 C61 C67 122.4(4) . . ?
C61 C62 H62 120.7 . . ?
C63 C62 C61 118.6(5) . . ?
C63 C62 H62 120.7 . . ?
C62 C63 H63 118.1 . . ?
C62 C63 C64 123.9(4) . . ?
C64 C63 H63 118.1 . . ?
C63 C64 H64 121.3 . . ?
C65 C64 C63 117.4(5) . . ?
C65 C64 H64 121.3 . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 121.1(5) . . ?
C66 C65 H65 119.5 . . ?
C61 C66 C65 121.8(4) . . ?
C61 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C71 C77 121.2(4) . . ?
C76 C71 C72 117.5(3) . . ?
C76 C71 C77 121.3(4) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0(3) . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0(3) . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 119.7 . . ?
C74 C75 C76 120.5(4) . . ?
C76 C75 H75 119.7 . . ?
C71 C76 H76 119.2 . . ?
C75 C76 C71 121.6(3) . . ?
C75 C76 H76 119.2 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?

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
Ir C46 C47 C48 104.0(2) . . . . ?
Ir C46 C53 C52 9.5(3) . . . . ?
Ir C47 C48 C49 38.3(2) . . . . ?
Ir C50 C51 C52 102.8(2) . . . . ?
Ir C51 C52 C53 35.0(3) . . . . ?
P1 P2 N1 C2 -148.2(2) . . . . ?
P1 P2 N2 C15 168.7(2) . . . . ?
P1 P2 N4 C1 2.60(18) . . . . ?
P1 P2 N4 C37 -175.30(16) . . . . ?
P1 N1 C2 C3 45.0(3) . . . . ?
P1 N1 C2 C9 166.52(16) . . . . ?
P1 N2 C15 C16 -32.6(3) . . . . ?
P1 N2 C15 C22 -155.47(19) . . . . ?
P1 N3 C1 Ir -165.18(11) . . . . ?
P1 N3 C1 N4 6.2(3) . . . . ?
P1 N3 C28 C29 85.4(2) . . . . ?
P1 N3 C28 C33 -90.3(2) . . . . ?
P2 P1 N1 C2 144.3(2) . . . . ?
P2 P1 N2 C15 -167.1(3) . . . . ?
P2 P1 N3 C1 -3.77(18) . . . . ?
P2 P1 N3 C28 168.18(15) . . . . ?
P2 N1 C2 C3 -179.58(15) . . . . ?
P2 N1 C2 C9 -58.1(2) . . . . ?
P2 N2 C15 C16 163.85(16) . . . . ?
P2 N2 C15 C22 40.9(3) . . . . ?
P2 N4 C1 Ir 166.15(11) . . . . ?
P2 N4 C1 N3 -5.5(3) . . . . ?
P2 N4 C37 C38 87.5(2) . . . . ?
P2 N4 C37 C42 -88.8(2) . . . . ?
N1 P1 N2 P2 -25.66(9) . . . . ?
N1 P1 N2 C15 167.2(2) . . . . ?
N1 P1 N3 C1 37.3(2) . . . . ?
N1 P1 N3 C28 -150.72(16) . . . . ?
N1 P2 N2 P1 25.59(9) . . . . ?
N1 P2 N2 C15 -165.7(2) . . . . ?
N1 P2 N4 C1 -38.4(2) . . . . ?
N1 P2 N4 C37 143.67(16) . . . . ?
N1 C2 C3 C4 -141.2(2) . . . . ?
N1 C2 C3 C8 41.7(3) . . . . ?
N1 C2 C9 C10 -34.2(3) . . . . ?
N1 C2 C9 C14 147.1(2) . . . . ?
N2 P1 N1 P2 25.47(9) . . . . ?
N2 P1 N1 C2 169.8(2) . . . . ?
N2 P1 N3 C1 -44.1(2) . . . . ?
N2 P1 N3 C28 127.85(16) . . . . ?
N2 P2 N1 P1 -25.56(9) . . . . ?
N2 P2 N1 C2 -173.80(19) . . . . ?
N2 P2 N4 C1 43.0(2) . . . . ?
N2 P2 N4 C37 -134.93(16) . . . . ?
N2 C15 C16 C17 -36.8(3) . . . . ?
N2 C15 C16 C21 147.3(2) . . . . ?
N2 C15 C22 C23 -135.0(2) . . . . ?
N2 C15 C22 C27 45.3(3) . . . . ?
N3 P1 N1 P2 -74.13(10) . . . . ?
N3 P1 N1 C2 70.2(2) . . . . ?
N3 P1 N2 P2 72.45(10) . . . . ?
N3 P1 N2 C15 -94.6(2) . . . . ?
N3 C28 C29 C30 176.3(2) . . . . ?
N3 C28 C29 C34 -6.9(3) . . . . ?
N3 C28 C33 C32 -176.4(2) . . . . ?
N3 C28 C33 C36 5.8(3) . . . . ?
N4 P2 N1 P1 74.27(10) . . . . ?
N4 P2 N1 C2 -73.97(19) . . . . ?
N4 P2 N2 P1 -71.88(10) . . . . ?
N4 P2 N2 C15 96.8(2) . . . . ?
N4 C37 C38 C39 174.6(2) . . . . ?
N4 C37 C38 C43 -6.6(3) . . . . ?
N4 C37 C42 C41 -175.1(2) . . . . ?
N4 C37 C42 C45 8.3(3) . . . . ?
C1 N3 C28 C29 -101.9(2) . . . . ?
C1 N3 C28 C33 82.4(3) . . . . ?
C1 N4 C37 C38 -90.6(3) . . . . ?
C1 N4 C37 C42 93.1(3) . . . . ?
C2 C3 C4 C5 -177.7(2) . . . . ?
C2 C3 C8 C7 177.3(2) . . . . ?
C2 C9 C10 C11 -178.4(2) . . . . ?
C2 C9 C14 C13 179.2(2) . . . . ?
C3 C2 C9 C10 88.3(3) . . . . ?
C3 C2 C9 C14 -90.4(3) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C3 C8 C7 0.2(4) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C6 C7 C8 C3 0.2(4) . . . . ?
C8 C3 C4 C5 -0.5(4) . . . . ?
C9 C2 C3 C4 98.6(3) . . . . ?
C9 C2 C3 C8 -78.5(3) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C10 C9 C14 C13 0.4(4) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C13 C14 C9 -0.8(4) . . . . ?
C14 C9 C10 C11 0.3(4) . . . . ?
C15 C16 C17 C18 -177.8(2) . . . . ?
C15 C16 C21 C20 176.9(3) . . . . ?
C15 C22 C23 C24 179.1(2) . . . . ?
C15 C22 C27 C26 -179.1(2) . . . . ?
C16 C15 C22 C23 100.9(2) . . . . ?
C16 C15 C22 C27 -78.8(3) . . . . ?
C16 C17 C18 C19 1.9(5) . . . . ?
C17 C16 C21 C20 0.8(4) . . . . ?
C17 C18 C19 C20 -0.8(5) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C19 C20 C21 C16 0.3(5) . . . . ?
C21 C16 C17 C18 -1.9(4) . . . . ?
C22 C15 C16 C17 85.2(3) . . . . ?
C22 C15 C16 C21 -90.8(3) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C22 C27 C26 1.2(4) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C24 C25 C26 C27 -1.1(4) . . . . ?
C25 C26 C27 C22 -0.1(4) . . . . ?
C27 C22 C23 C24 -1.2(4) . . . . ?
C28 N3 C1 Ir 23.1(3) . . . . ?
C28 N3 C1 N4 -165.49(19) . . . . ?
C28 C29 C30 C31 2.2(4) . . . . ?
C29 C28 C33 C32 7.9(3) . . . . ?
C29 C28 C33 C36 -169.9(2) . . . . ?
C29 C30 C31 C32 3.8(4) . . . . ?
C29 C30 C31 C35 -175.9(3) . . . . ?
C30 C31 C32 C33 -4.1(4) . . . . ?
C31 C32 C33 C28 -1.6(4) . . . . ?
C31 C32 C33 C36 176.2(2) . . . . ?
C33 C28 C29 C30 -8.1(3) . . . . ?
C33 C28 C29 C34 168.7(2) . . . . ?
C34 C29 C30 C31 -174.7(2) . . . . ?
C35 C31 C32 C33 175.6(3) . . . . ?
C37 N4 C1 Ir -16.0(3) . . . . ?
C37 N4 C1 N3 172.35(19) . . . . ?
C37 C38 C39 C40 2.9(3) . . . . ?
C38 C37 C42 C41 8.7(3) . . . . ?
C38 C37 C42 C45 -167.9(2) . . . . ?
C38 C39 C40 C41 3.4(4) . . . . ?
C38 C39 C40 C44 -177.9(2) . . . . ?
C39 C40 C41 C42 -3.8(4) . . . . ?
C40 C41 C42 C37 -2.2(3) . . . . ?
C40 C41 C42 C45 174.6(2) . . . . ?
C42 C37 C38 C39 -9.1(3) . . . . ?
C42 C37 C38 C43 169.6(2) . . . . ?
C43 C38 C39 C40 -175.8(2) . . . . ?
C44 C40 C41 C42 177.5(2) . . . . ?
C46 C47 C48 C49 -43.4(3) . . . . ?
C47 C46 C53 C52 91.1(3) . . . . ?
C47 C48 C49 C50 -35.1(3) . . . . ?
C48 C49 C50 Ir 16.2(3) . . . . ?
C48 C49 C50 C51 96.0(3) . . . . ?
C49 C50 C51 Ir -104.3(2) . . . . ?
C49 C50 C51 C52 -1.5(4) . . . . ?
C50 C51 C52 C53 -48.2(3) . . . . ?
C51 C52 C53 C46 -29.6(3) . . . . ?
C53 C46 C47 Ir -106.4(2) . . . . ?
C53 C46 C47 C48 -2.3(4) . . . . ?
C61 C62 C63 C64 2.6(6) . . . . ?
C62 C61 C66 C65 -4.0(6) . . . . ?
C62 C63 C64 C65 -3.4(7) . . . . ?
C63 C64 C65 C66 0.4(7) . . . . ?
C64 C65 C66 C61 3.3(7) . . . . ?
C66 C61 C62 C63 1.1(6) . . . . ?
C67 C61 C62 C63 179.5(4) . . . . ?
C67 C61 C66 C65 177.6(4) . . . . ?
C71 C72 C73 C74 0.5(5) . . . . ?
C72 C71 C76 C75 -1.0(4) . . . . ?
C72 C73 C74 C75 -1.1(5) . . . . ?
C73 C74 C75 C76 0.7(5) . . . . ?
C74 C75 C76 C71 0.3(5) . . . . ?
C76 C71 C72 C73 0.6(4) . . . . ?
C77 C71 C72 C73 -179.6(3) . . . . ?
C77 C71 C76 C75 179.2(3) . . . . ?

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
-13 0 -10 0.0690 -12.9976 0.0014 -9.9980 -0.0239 0.4490 0.8887
11 -4 -19 0.0762 10.9966 -3.9996 -18.9946 0.0540 -0.9332 0.3395
-10 4 20 0.0918 -9.9967 3.9995 19.9944 -0.0509 0.9031 -0.4168
13 0 11 0.0556 12.9977 -0.0014 10.9977 0.0294 -0.4296 -0.9276
0 -21 4 0.0111 -0.0008 -20.9935 4.0002 0.9962 -0.0328 -0.0399
0 21 -4 0.0144 0.0008 20.9935 -4.0002 -0.9962 0.0328 0.0399

_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            11.53121(12)
_cell_oxdiff_length_b            15.09347(18)
_cell_oxdiff_length_c            16.48026(17)
_cell_oxdiff_angle_alpha         91.4726(9)
_cell_oxdiff_angle_beta          100.9553(9)
_cell_oxdiff_angle_gamma         90.9436(9)
_cell_oxdiff_volume              2814.45(5)
_cell_oxdiff_measurement_reflns_used 60653
_diffrn_measurement_specimen_support 'polyimid foil'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_tro114_sq
_database_code_depnum_ccdc_archive 'CCDC 1040126'
_audit_update_record             
;
2014-12-19 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_audit_creation_date             
;
'Tue Nov 11 16:37:55 2014'
;

_audit_block_code                ga_tro114
_audit_block_refno               2250
_audit_block_usercomment         'tr1499, block, light bronze'


_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3107 for OlexSys, GUI svn.r4959)
;


# start Validation Reply Form
_vrf_CHEMW03_ga_tro114_sq        
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: see platon_squeeze_
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C47 H44 Cl Ir N4 O2 P2'
_chemical_formula_sum            'C54 H52 Cl Ir N4 O2 P2'
_chemical_formula_weight         1078.58
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            'light bronze'
_diffrn_ambient_temperature      120(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_h-m   'R -3'
_symmetry_int_tables_number      148
_chemical_absolute_configuration .

_space_group_name_Hall           '-R 3'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   30.1754(4)
_cell_length_b                   30.1754(4)
_cell_length_c                   27.5094(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     21693.0(6)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    47049
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      27.6260
_cell_measurement_theta_min      3.4790
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    2.937
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             9792
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            256938
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.034
_diffrn_reflns_theta_min         3.226
_diffrn_detector_area_resol_mean 7.9621
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10220
_reflns_number_total             12550
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file,
 see _platon_squeeze_.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-14); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         12550
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+84.2741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C47-O2
 1.13 with sigma of 0.001
 Ir-C47
 1.856 with sigma of 0.001
3.a Ternary CH refined with riding coordinates:
 C20(H20), C33(H33)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C13(H13), C15(H15), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ir Ir 0.48617(2) 0.40944(2) 0.72105(2) 0.02413(5) Uani 1 1 d D . . . .
Cl Cl 0.44248(4) 0.42647(4) 0.66020(4) 0.0472(2) Uani 1 1 d . . . . .
P1 P 0.60944(3) 0.58302(3) 0.68689(3) 0.02254(16) Uani 1 1 d . . . . .
P2 P 0.63842(3) 0.53082(3) 0.63802(3) 0.02289(16) Uani 1 1 d . . . . .
O1 O 0.38460(10) 0.31544(10) 0.74542(12) 0.0519(8) Uani 1 1 d . . . . .
O2 O 0.53447(11) 0.37980(12) 0.79924(9) 0.0607(9) Uani 1 1 d D . . . .
N1 N 0.56128(10) 0.52331(9) 0.71171(9) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.58503(10) 0.47540(9) 0.66481(9) 0.0212(5) Uani 1 1 d . . . . .
N3 N 0.66019(10) 0.57186(10) 0.68695(10) 0.0255(6) Uani 1 1 d . . . . .
N4 N 0.60882(10) 0.56618(10) 0.62690(9) 0.0241(5) Uani 1 1 d . . . . .
C1 C 0.55220(12) 0.47649(12) 0.69786(11) 0.0225(6) Uani 1 1 d . . . . .
C2 C 0.53148(12) 0.52854(11) 0.75097(11) 0.0230(6) Uani 1 1 d . . . . .
C3 C 0.49732(12) 0.54529(12) 0.73970(12) 0.0277(7) Uani 1 1 d . . . . .
C4 C 0.47199(13) 0.55374(13) 0.77766(13) 0.0326(8) Uani 1 1 d . . . . .
H4 H 0.4491 0.5658 0.7703 0.039 Uiso 1 1 calc R . . . .
C5 C 0.47904(14) 0.54527(14) 0.82551(14) 0.0374(9) Uani 1 1 d . . . . .
C6 C 0.51315(14) 0.52835(14) 0.83556(13) 0.0357(8) Uani 1 1 d . . . . .
H6 H 0.5176 0.5215 0.8684 0.043 Uiso 1 1 calc R . . . .
C7 C 0.54111(13) 0.52094(12) 0.79963(12) 0.0282(7) Uani 1 1 d . . . . .
C8 C 0.48788(13) 0.55612(14) 0.68836(12) 0.0309(7) Uani 1 1 d . . . . .
H8A H 0.5150 0.5903 0.6787 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.4547 0.5546 0.6867 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.4878 0.5305 0.6664 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.45074(18) 0.55547(18) 0.86530(16) 0.0539(11) Uani 1 1 d . . . . .
H9A H 0.4290 0.5675 0.8508 0.081 Uiso 1 1 calc GR . . . .
H9B H 0.4755 0.5817 0.8874 0.081 Uiso 1 1 calc GR . . . .
H9C H 0.4295 0.5239 0.8835 0.081 Uiso 1 1 calc GR . . . .
C10 C 0.58313(14) 0.51008(14) 0.81378(12) 0.0341(8) Uani 1 1 d . . . . .
H10A H 0.5888 0.4918 0.7873 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.5731 0.4890 0.8432 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.6147 0.5424 0.8200 0.051 Uiso 1 1 calc GR . . . .
C11 C 0.57804(12) 0.42556(11) 0.65091(11) 0.0228(6) Uani 1 1 d . . . . .
C12 C 0.59987(12) 0.40328(12) 0.67949(11) 0.0257(7) Uani 1 1 d . . . . .
C13 C 0.59069(13) 0.35487(12) 0.66692(12) 0.0278(7) Uani 1 1 d . . . . .
H13 H 0.6048 0.3391 0.6866 0.033 Uiso 1 1 calc R . . . .
C14 C 0.56150(13) 0.32849(12) 0.62656(12) 0.0291(7) Uani 1 1 d . . . . .
C15 C 0.54252(14) 0.35266(13) 0.59781(12) 0.0311(7) Uani 1 1 d . . . . .
H15 H 0.5233 0.3356 0.5697 0.037 Uiso 1 1 calc R . . . .
C16 C 0.55046(13) 0.40134(12) 0.60859(11) 0.0270(7) Uani 1 1 d . . . . .
C17 C 0.63483(14) 0.43164(14) 0.72141(13) 0.0340(8) Uani 1 1 d . . . . .
H17A H 0.6659 0.4614 0.7091 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.6440 0.4089 0.7386 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.6173 0.4430 0.7438 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.55113(16) 0.27516(13) 0.61460(14) 0.0399(9) Uani 1 1 d . . . . .
H18A H 0.5811 0.2723 0.6231 0.060 Uiso 1 1 calc GR . . . .
H18B H 0.5440 0.2687 0.5798 0.060 Uiso 1 1 calc GR . . . .
H18C H 0.5215 0.2500 0.6332 0.060 Uiso 1 1 calc GR . . . .
C19 C 0.53046(15) 0.42646(13) 0.57470(12) 0.0349(8) Uani 1 1 d . . . . .
H19A H 0.5070 0.4342 0.5924 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.5123 0.4033 0.5477 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.5591 0.4582 0.5620 0.052 Uiso 1 1 calc GR . . . .
C20 C 0.69372(13) 0.57682(13) 0.72705(12) 0.0280(7) Uani 1 1 d . . . . .
H20 H 0.6742 0.5480 0.7503 0.034 Uiso 1 1 calc R . . . .
C21 C 0.73992(12) 0.57359(13) 0.70826(12) 0.0279(7) Uani 1 1 d . . . . .
C22 C 0.76810(14) 0.60181(14) 0.66867(13) 0.0343(8) Uani 1 1 d . . . . .
H22 H 0.7581 0.6229 0.6518 0.041 Uiso 1 1 calc R . . . .
C23 C 0.81069(14) 0.59980(16) 0.65328(15) 0.0428(9) Uani 1 1 d . . . . .
H23 H 0.8302 0.6199 0.6264 0.051 Uiso 1 1 calc R . . . .
C24 C 0.82473(15) 0.56869(17) 0.67683(16) 0.0465(10) Uani 1 1 d . . . . .
H24 H 0.8534 0.5667 0.6656 0.056 Uiso 1 1 calc R . . . .
C25 C 0.79768(15) 0.54019(16) 0.71677(15) 0.0441(10) Uani 1 1 d . . . . .
H25 H 0.8079 0.5190 0.7331 0.053 Uiso 1 1 calc R . . . .
C26 C 0.75487(14) 0.54288(14) 0.73303(14) 0.0359(8) Uani 1 1 d . . . . .
H26 H 0.7363 0.5239 0.7607 0.043 Uiso 1 1 calc R . . . .
C27 C 0.71178(12) 0.62759(12) 0.75387(12) 0.0271(7) Uani 1 1 d . . . . .
C28 C 0.72383(14) 0.63041(13) 0.80255(12) 0.0310(7) Uani 1 1 d . . . . .
H28 H 0.7199 0.6008 0.8187 0.037 Uiso 1 1 calc R . . . .
C29 C 0.74160(15) 0.67579(14) 0.82840(13) 0.0358(8) Uani 1 1 d . . . . .
H29 H 0.7499 0.6771 0.8619 0.043 Uiso 1 1 calc R . . . .
C30 C 0.74721(14) 0.71896(14) 0.80529(13) 0.0334(8) Uani 1 1 d . . . . .
H30 H 0.7586 0.7498 0.8230 0.040 Uiso 1 1 calc R . . . .
C31 C 0.73627(13) 0.71722(13) 0.75659(13) 0.0303(7) Uani 1 1 d . . . . .
H31 H 0.7407 0.7471 0.7406 0.036 Uiso 1 1 calc R . . . .
C32 C 0.71868(12) 0.67176(13) 0.73042(12) 0.0283(7) Uani 1 1 d . . . . .
H32 H 0.7114 0.6708 0.6967 0.034 Uiso 1 1 calc R . . . .
C33 C 0.57563(12) 0.56156(12) 0.58625(11) 0.0239(6) Uani 1 1 d . . . . .
H33 H 0.5445 0.5267 0.5872 0.029 Uiso 1 1 calc R . . . .
C34 C 0.60336(13) 0.56758(12) 0.53803(11) 0.0255(7) Uani 1 1 d . . . . .
C35 C 0.57557(14) 0.53962(13) 0.49790(12) 0.0325(8) Uani 1 1 d . . . . .
H35 H 0.5409 0.5135 0.5018 0.039 Uiso 1 1 calc R . . . .
C36 C 0.59782(16) 0.54941(15) 0.45195(13) 0.0390(9) Uani 1 1 d . . . . .
H36 H 0.5783 0.5303 0.4247 0.047 Uiso 1 1 calc R . . . .
C37 C 0.64785(16) 0.58671(15) 0.44623(14) 0.0409(9) Uani 1 1 d . . . . .
H37 H 0.6630 0.5938 0.4149 0.049 Uiso 1 1 calc R . . . .
C38 C 0.67594(14) 0.61374(15) 0.48555(14) 0.0396(9) Uani 1 1 d . . . . .
H38 H 0.7108 0.6393 0.4813 0.048 Uiso 1 1 calc R . . . .
C39 C 0.65433(13) 0.60438(13) 0.53172(13) 0.0321(7) Uani 1 1 d . . . . .
H39 H 0.6744 0.6232 0.5589 0.039 Uiso 1 1 calc R . . . .
C40 C 0.55865(13) 0.60119(12) 0.58808(12) 0.0268(7) Uani 1 1 d . . . . .
C41 C 0.59025(13) 0.65100(13) 0.60412(12) 0.0294(7) Uani 1 1 d . . . . .
H41 H 0.6237 0.6612 0.6157 0.035 Uiso 1 1 calc R . . . .
C42 C 0.57304(14) 0.68598(14) 0.60322(14) 0.0353(8) Uani 1 1 d . . . . .
H42 H 0.5945 0.7198 0.6148 0.042 Uiso 1 1 calc R . . . .
C43 C 0.52480(14) 0.67173(14) 0.58555(14) 0.0388(9) Uani 1 1 d . . . . .
H43 H 0.5133 0.6958 0.5850 0.047 Uiso 1 1 calc R . . . .
C44 C 0.49357(15) 0.62285(15) 0.56887(14) 0.0393(9) Uani 1 1 d . . . . .
H44 H 0.4605 0.6131 0.5566 0.047 Uiso 1 1 calc R . . . .
C45 C 0.51040(13) 0.58776(14) 0.57003(13) 0.0327(8) Uani 1 1 d . . . . .
H45 H 0.4887 0.5540 0.5583 0.039 Uiso 1 1 calc R . . . .
C46 C 0.42304(14) 0.35076(14) 0.73675(14) 0.0349(8) Uani 1 1 d . . . . .
C47 C 0.51799(11) 0.39231(12) 0.76921(8) 0.0352(9) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir Cl 2.3414(10) . ?
Ir C1 2.107(3) . ?
Ir C46 1.891(4) . ?
Ir C47 1.8550(10) . ?
P1 P2 2.5359(11) . ?
P1 N1 1.790(3) . ?
P1 N3 1.725(3) . ?
P1 N4 1.724(3) . ?
P2 N2 1.800(3) . ?
P2 N3 1.721(3) . ?
P2 N4 1.727(3) . ?
O1 C46 1.141(4) . ?
O2 C47 1.1225(10) . ?
N1 C1 1.352(4) . ?
N1 C2 1.464(4) . ?
N2 C1 1.357(4) . ?
N2 C11 1.461(4) . ?
N3 C20 1.453(4) . ?
N4 C33 1.461(4) . ?
C2 C3 1.391(5) . ?
C2 C7 1.413(4) . ?
C3 C4 1.391(4) . ?
C3 C8 1.508(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(5) . ?
C5 C6 1.386(5) . ?
C5 C9 1.512(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(5) . ?
C7 C10 1.511(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.395(4) . ?
C11 C16 1.405(4) . ?
C12 C13 1.388(4) . ?
C12 C17 1.507(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(5) . ?
C14 C15 1.379(5) . ?
C14 C18 1.514(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(4) . ?
C16 C19 1.505(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.535(5) . ?
C20 C27 1.534(4) . ?
C21 C22 1.382(5) . ?
C21 C26 1.395(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.407(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(5) . ?
C27 C32 1.399(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(5) . ?
C32 H32 0.9500 . ?
C33 H33 1.0000 . ?
C33 C34 1.530(4) . ?
C33 C40 1.519(4) . ?
C34 C35 1.388(5) . ?
C34 C39 1.386(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.368(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.365(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(5) . ?
C40 C45 1.393(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.373(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(5) . ?
C45 H45 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
C1 Ir Cl 86.49(9) . . ?
C46 Ir Cl 87.40(12) . . ?
C46 Ir C1 173.88(14) . . ?
C47 Ir Cl 176.92(10) . . ?
C47 Ir C1 96.38(13) . . ?
C47 Ir C46 89.74(15) . . ?
N1 P1 P2 86.30(8) . . ?
N3 P1 P2 42.57(9) . . ?
N3 P1 N1 99.00(13) . . ?
N4 P1 P2 42.76(9) . . ?
N4 P1 N1 100.64(12) . . ?
N4 P1 N3 79.82(13) . . ?
N2 P2 P1 86.19(9) . . ?
N3 P2 P1 42.67(9) . . ?
N3 P2 N2 100.98(13) . . ?
N3 P2 N4 79.83(13) . . ?
N4 P2 P1 42.67(9) . . ?
N4 P2 N2 98.48(13) . . ?
C1 N1 P1 125.6(2) . . ?
C1 N1 C2 120.4(2) . . ?
C2 N1 P1 113.96(19) . . ?
C1 N2 P2 125.2(2) . . ?
C1 N2 C11 118.0(2) . . ?
C11 N2 P2 116.78(19) . . ?
P2 N3 P1 94.76(13) . . ?
C20 N3 P1 128.4(2) . . ?
C20 N3 P2 131.6(2) . . ?
P1 N4 P2 94.57(13) . . ?
C33 N4 P1 131.8(2) . . ?
C33 N4 P2 128.2(2) . . ?
N1 C1 Ir 121.2(2) . . ?
N1 C1 N2 116.4(3) . . ?
N2 C1 Ir 122.1(2) . . ?
C3 C2 N1 118.8(3) . . ?
C3 C2 C7 121.3(3) . . ?
C7 C2 N1 119.6(3) . . ?
C2 C3 C4 118.3(3) . . ?
C2 C3 C8 122.8(3) . . ?
C4 C3 C8 118.9(3) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.2(3) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 118.1(3) . . ?
C4 C5 C9 119.9(4) . . ?
C6 C5 C9 122.0(4) . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.7(3) . . ?
C7 C6 H6 118.7 . . ?
C2 C7 C10 122.8(3) . . ?
C6 C7 C2 117.2(3) . . ?
C6 C7 C10 119.7(3) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N2 119.2(3) . . ?
C12 C11 C16 121.1(3) . . ?
C16 C11 N2 119.7(3) . . ?
C11 C12 C17 121.5(3) . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 C17 120.2(3) . . ?
C12 C13 H13 118.8 . . ?
C12 C13 C14 122.4(3) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C18 121.1(3) . . ?
C15 C14 C13 117.8(3) . . ?
C15 C14 C18 121.2(3) . . ?
C14 C15 H15 118.8 . . ?
C14 C15 C16 122.4(3) . . ?
C16 C15 H15 118.8 . . ?
C11 C16 C19 122.3(3) . . ?
C15 C16 C11 117.9(3) . . ?
C15 C16 C19 119.8(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20 108.7 . . ?
N3 C20 C21 110.2(3) . . ?
N3 C20 C27 110.5(3) . . ?
C21 C20 H20 108.7 . . ?
C27 C20 H20 108.7 . . ?
C27 C20 C21 110.2(3) . . ?
C22 C21 C20 121.7(3) . . ?
C22 C21 C26 119.4(3) . . ?
C26 C21 C20 118.9(3) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.9(4) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.9(4) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 119.6(4) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C20 118.7(3) . . ?
C28 C27 C32 118.7(3) . . ?
C32 C27 C20 122.6(3) . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(3) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
N4 C33 H33 108.6 . . ?
N4 C33 C34 110.1(3) . . ?
N4 C33 C40 112.6(3) . . ?
C34 C33 H33 108.6 . . ?
C40 C33 H33 108.6 . . ?
C40 C33 C34 108.3(2) . . ?
C35 C34 C33 119.3(3) . . ?
C39 C34 C33 121.7(3) . . ?
C39 C34 C35 118.6(3) . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 C38 119.8(3) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C33 122.9(3) . . ?
C41 C40 C45 118.7(3) . . ?
C45 C40 C33 118.3(3) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(3) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C40 C45 H45 119.5 . . ?
C44 C45 C40 121.0(3) . . ?
C44 C45 H45 119.5 . . ?
O1 C46 Ir 178.7(4) . . ?
O2 C47 Ir 175.9(3) . . ?

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
P1 P2 N2 C1 -2.1(2) . . . . ?
P1 P2 N2 C11 -179.7(2) . . . . ?
P1 P2 N3 C20 155.0(4) . . . . ?
P1 P2 N4 C33 -156.1(3) . . . . ?
P1 N1 C1 Ir -168.80(14) . . . . ?
P1 N1 C1 N2 5.0(4) . . . . ?
P1 N1 C2 C3 70.3(3) . . . . ?
P1 N1 C2 C7 -104.2(3) . . . . ?
P1 N3 C20 C21 -168.6(2) . . . . ?
P1 N3 C20 C27 -46.6(4) . . . . ?
P1 N4 C33 C34 156.3(2) . . . . ?
P1 N4 C33 C40 35.2(4) . . . . ?
P2 P1 N1 C1 -5.1(2) . . . . ?
P2 P1 N1 C2 173.3(2) . . . . ?
P2 P1 N3 C20 -156.3(3) . . . . ?
P2 P1 N4 C33 154.7(3) . . . . ?
P2 N2 C1 Ir 173.01(14) . . . . ?
P2 N2 C1 N1 -0.8(4) . . . . ?
P2 N2 C11 C12 92.9(3) . . . . ?
P2 N2 C11 C16 -85.8(3) . . . . ?
P2 N3 C20 C21 43.9(4) . . . . ?
P2 N3 C20 C27 165.9(2) . . . . ?
P2 N4 C33 C34 -56.5(3) . . . . ?
P2 N4 C33 C40 -177.6(2) . . . . ?
N1 P1 N3 P2 74.41(14) . . . . ?
N1 P1 N3 C20 -81.8(3) . . . . ?
N1 P1 N4 P2 -72.55(14) . . . . ?
N1 P1 N4 C33 82.1(3) . . . . ?
N1 C2 C3 C4 -175.3(3) . . . . ?
N1 C2 C3 C8 2.8(5) . . . . ?
N1 C2 C7 C6 177.5(3) . . . . ?
N1 C2 C7 C10 3.2(5) . . . . ?
N2 P2 N3 P1 -71.92(14) . . . . ?
N2 P2 N3 C20 83.1(3) . . . . ?
N2 P2 N4 P1 74.89(13) . . . . ?
N2 P2 N4 C33 -81.2(3) . . . . ?
N2 C11 C12 C13 177.0(3) . . . . ?
N2 C11 C12 C17 -6.2(5) . . . . ?
N2 C11 C16 C15 -177.0(3) . . . . ?
N2 C11 C16 C19 4.2(5) . . . . ?
N3 P1 N1 C1 -45.9(3) . . . . ?
N3 P1 N1 C2 132.5(2) . . . . ?
N3 P1 N4 P2 24.79(13) . . . . ?
N3 P1 N4 C33 179.5(3) . . . . ?
N3 P2 N2 C1 38.2(3) . . . . ?
N3 P2 N2 C11 -139.5(2) . . . . ?
N3 P2 N4 P1 -24.84(13) . . . . ?
N3 P2 N4 C33 179.1(3) . . . . ?
N3 C20 C21 C22 48.1(4) . . . . ?
N3 C20 C21 C26 -134.5(3) . . . . ?
N3 C20 C27 C28 151.8(3) . . . . ?
N3 C20 C27 C32 -31.1(4) . . . . ?
N4 P1 N1 C1 35.3(3) . . . . ?
N4 P1 N1 C2 -146.2(2) . . . . ?
N4 P1 N3 P2 -24.89(13) . . . . ?
N4 P1 N3 C20 178.9(3) . . . . ?
N4 P2 N2 C1 -43.0(3) . . . . ?
N4 P2 N2 C11 139.3(2) . . . . ?
N4 P2 N3 P1 24.84(13) . . . . ?
N4 P2 N3 C20 179.9(3) . . . . ?
N4 C33 C34 C35 145.6(3) . . . . ?
N4 C33 C34 C39 -41.9(4) . . . . ?
N4 C33 C40 C41 36.6(4) . . . . ?
N4 C33 C40 C45 -147.5(3) . . . . ?
C1 N1 C2 C3 -111.2(3) . . . . ?
C1 N1 C2 C7 74.4(4) . . . . ?
C1 N2 C11 C12 -84.9(4) . . . . ?
C1 N2 C11 C16 96.4(3) . . . . ?
C2 N1 C1 Ir 12.9(4) . . . . ?
C2 N1 C1 N2 -173.3(3) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C3 C2 C7 C6 3.2(5) . . . . ?
C3 C2 C7 C10 -171.1(3) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C3 C4 C5 C9 179.6(4) . . . . ?
C4 C5 C6 C7 1.6(5) . . . . ?
C5 C6 C7 C2 -3.6(5) . . . . ?
C5 C6 C7 C10 170.9(3) . . . . ?
C7 C2 C3 C4 -1.0(5) . . . . ?
C7 C2 C3 C8 177.1(3) . . . . ?
C8 C3 C4 C5 -179.3(3) . . . . ?
C9 C5 C6 C7 -177.1(4) . . . . ?
C11 N2 C1 Ir -9.4(4) . . . . ?
C11 N2 C1 N1 176.8(3) . . . . ?
C11 C12 C13 C14 1.3(5) . . . . ?
C12 C11 C16 C15 4.4(5) . . . . ?
C12 C11 C16 C19 -174.5(3) . . . . ?
C12 C13 C14 C15 1.7(5) . . . . ?
C12 C13 C14 C18 -178.5(3) . . . . ?
C13 C14 C15 C16 -1.7(5) . . . . ?
C14 C15 C16 C11 -1.3(5) . . . . ?
C14 C15 C16 C19 177.6(3) . . . . ?
C16 C11 C12 C13 -4.4(5) . . . . ?
C16 C11 C12 C17 172.4(3) . . . . ?
C17 C12 C13 C14 -175.6(3) . . . . ?
C18 C14 C15 C16 178.5(3) . . . . ?
C20 C21 C22 C23 177.7(3) . . . . ?
C20 C21 C26 C25 -178.9(3) . . . . ?
C20 C27 C28 C29 178.4(3) . . . . ?
C20 C27 C32 C31 -178.6(3) . . . . ?
C21 C20 C27 C28 -86.2(4) . . . . ?
C21 C20 C27 C32 90.9(4) . . . . ?
C21 C22 C23 C24 1.3(6) . . . . ?
C22 C21 C26 C25 -1.4(5) . . . . ?
C22 C23 C24 C25 -1.8(6) . . . . ?
C23 C24 C25 C26 0.6(6) . . . . ?
C24 C25 C26 C21 1.0(6) . . . . ?
C26 C21 C22 C23 0.2(5) . . . . ?
C27 C20 C21 C22 -74.1(4) . . . . ?
C27 C20 C21 C26 103.4(3) . . . . ?
C27 C28 C29 C30 0.3(6) . . . . ?
C28 C27 C32 C31 -1.5(5) . . . . ?
C28 C29 C30 C31 -1.4(6) . . . . ?
C29 C30 C31 C32 1.0(5) . . . . ?
C30 C31 C32 C27 0.4(5) . . . . ?
C32 C27 C28 C29 1.2(5) . . . . ?
C33 C34 C35 C36 170.6(3) . . . . ?
C33 C34 C39 C38 -170.4(3) . . . . ?
C33 C40 C41 C42 177.6(3) . . . . ?
C33 C40 C45 C44 -177.4(3) . . . . ?
C34 C33 C40 C41 -85.5(4) . . . . ?
C34 C33 C40 C45 90.4(3) . . . . ?
C34 C35 C36 C37 0.6(6) . . . . ?
C35 C34 C39 C38 2.2(5) . . . . ?
C35 C36 C37 C38 0.8(6) . . . . ?
C36 C37 C38 C39 -0.7(6) . . . . ?
C37 C38 C39 C34 -0.9(6) . . . . ?
C39 C34 C35 C36 -2.1(5) . . . . ?
C40 C33 C34 C35 -90.8(3) . . . . ?
C40 C33 C34 C39 81.7(4) . . . . ?
C40 C41 C42 C43 -1.2(5) . . . . ?
C41 C40 C45 C44 -1.3(5) . . . . ?
C41 C42 C43 C44 0.1(6) . . . . ?
C42 C43 C44 C45 0.3(6) . . . . ?
C43 C44 C45 C40 0.2(6) . . . . ?
C45 C40 C41 C42 1.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            30.1658(4)
_cell_oxdiff_length_b            30.1701(4)
_cell_oxdiff_length_c            27.5160(4)
_cell_oxdiff_angle_alpha         90.0068(12)
_cell_oxdiff_angle_beta          89.9900(11)
_cell_oxdiff_angle_gamma         119.9747(15)
_cell_oxdiff_volume              21693.0(5)
_cell_oxdiff_measurement_reflns_used 47049
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
16 -34 24 0.0450 16.0002 -34.0015 24.0028 0.1787 -0.0449 -0.9942
-3 -33 -14 0.0295 -2.9971 -33.0041 -13.9986 0.5773 0.7488 -0.3436
-34 26 21 0.0610 -33.9999 26.0007 20.9978 -0.9672 0.2335 -0.0451
33 -24 -23 0.0424 32.9999 -24.0007 -22.9980 0.9654 -0.2242 0.1143
23 -21 31 0.0536 22.9986 -20.9994 31.0025 -0.0151 -0.4987 -0.8652
-8 28 -29 0.0455 -8.0002 28.0013 -29.0023 0.0484 -0.0115 1.0080
-23 21 -31 0.0536 -22.9986 20.9994 -31.0025 0.0151 0.4987 0.8652
-22 -21 0 0.0337 -21.9970 -21.0039 0.0003 0.0309 0.9015 -0.4559
3 33 13 0.0523 2.9971 33.0041 12.9986 -0.5616 -0.7400 0.3620
21 21 -1 0.0253 20.9970 21.0038 -1.0004 -0.0250 -0.8677 0.4707
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_orient_matrix_UB_11      0.0097904000
_diffrn_orient_matrix_UB_12      -0.0117255000
_diffrn_orient_matrix_UB_13      -0.0156914000
_diffrn_orient_matrix_UB_21      -0.0250563000
_diffrn_orient_matrix_UB_22      -0.0166814000
_diffrn_orient_matrix_UB_23      -0.0087967000
_diffrn_orient_matrix_UB_31      0.0036224000
_diffrn_orient_matrix_UB_32      0.0179117000
_diffrn_orient_matrix_UB_33      -0.0184632000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -11.00   89.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942   77.0000 -180.0000 200

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   88.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942   77.0000    0.0000 188

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   84.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942   57.0000  -60.0000 166

#__ type_ start__ end____ width___ exp.time_
  4 omega    0.00   87.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942   57.0000  120.0000 174

#__ type_ start__ end____ width___ exp.time_
  5 omega   15.00   49.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -77.0000  -90.0000 68

#__ type_ start__ end____ width___ exp.time_
  6 omega  -42.00   48.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -77.0000   60.0000 180

#__ type_ start__ end____ width___ exp.time_
  7 omega  -49.00   49.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -77.0000  150.0000 196

#__ type_ start__ end____ width___ exp.time_
  8 omega   15.00   49.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -77.0000    0.0000 68

#__ type_ start__ end____ width___ exp.time_
  9 omega  -43.00   49.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -77.0000 -120.0000 184

#__ type_ start__ end____ width___ exp.time_
 10 omega   19.00   49.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -77.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
 11 omega  -40.00   49.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -77.0000  -30.0000 178

#__ type_ start__ end____ width___ exp.time_
 12 omega   23.00   49.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -77.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega  -50.00   40.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -57.0000  150.0000 180

#__ type_ start__ end____ width___ exp.time_
 14 omega   -3.00   87.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942   57.0000  -60.0000 180

#__ type_ start__ end____ width___ exp.time_
 15 omega   -3.00   87.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942   57.0000   90.0000 180

#__ type_ start__ end____ width___ exp.time_
 16 omega  -50.00   40.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -57.0000   30.0000 180

#__ type_ start__ end____ width___ exp.time_
 17 omega  -50.00   40.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -57.0000 -150.0000 180

#__ type_ start__ end____ width___ exp.time_
 18 omega   -3.00   87.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942   57.0000    0.0000 180

#__ type_ start__ end____ width___ exp.time_
 19 omega  -51.00   49.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -77.0000  -30.0000 200

#__ type_ start__ end____ width___ exp.time_
 20 omega  -51.00   49.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -77.0000   90.0000 200

#__ type_ start__ end____ width___ exp.time_
 21 omega  -51.00  -20.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -77.0000 -120.0000 62

#__ type_ start__ end____ width___ exp.time_
 22 omega  -54.00   44.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -38.0000  -90.0000 196

;
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
_diffrn_measurement_specimen_support 'polyimid foil'

# SQUEEZE RESULTS                                                               
# Ref.: P. v. d. Sluis, A. L. Spek, Acta Cryst. 1990, A46, 194.                 
# Note: Data are Listed for all Voids in the P1 Unit Cell                       
# i.e. Centre of Gravity, Solvent Accessible Volume,                            
# Recovered number of Electrons in the Void and                                 
# Details about the Squeezed Material                                           
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 -0.000 1102 379 'disordered toluene'
2 -0.000 -0.000 0.500 216 41 ' '
3 0.333 0.667 0.667 1103 379 'disordered toluene'
4 0.333 0.667 0.167 222 42 ' '
5 0.667 0.333 0.333 1103 379 'disordered toluene'
6 0.667 0.333 0.833 222 42 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_tro111_sq
_database_code_depnum_ccdc_archive 'CCDC 1040127'
_audit_update_record             
;
2014-12-19 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_audit_creation_date             
;
'Mon Nov 03 11:34:00 2014'
;

_audit_block_code                ga_tro111
_audit_block_refno               2231
_audit_block_usercomment         'tr1478B orange irregular'

# start Validation Reply Form
_vrf_PLAT250_ga_tro111_sq        
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.6 Note
RESPONSE: unresolved disorder in toluene solvent
;
# end Validation Reply Form

_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C61 H68 Cl2 Ir2 N4 P2, C7 H8'
_chemical_formula_sum            'C71.50 H80 Cl2 Ir2 N4 P2'
_chemical_properties_physical    air-sensitive
_chemical_formula_weight         1512.13
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      120(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .

_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.28816(19)
_cell_length_b                   15.4534(2)
_cell_length_c                   18.6095(2)
_cell_angle_alpha                66.4438(13)
_cell_angle_beta                 87.7181(11)
_cell_angle_gamma                64.8361(15)
_cell_volume                     3131.27(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    48927
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      31.1330
_cell_measurement_theta_min      3.4930
_shelx_estimated_absorpt_T_max   0.666
_shelx_estimated_absorpt_T_min   0.666
_exptl_absorpt_coefficient_mu    4.428
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1509
_exptl_crystal_size_max          0.2014
_exptl_crystal_size_mid          0.1075
_exptl_crystal_size_min          0.0688
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            205422
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.866
_diffrn_reflns_theta_min         3.215
_diffrn_detector_area_resol_mean 7.9621
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18820
_reflns_number_total             21933
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file,
 see _platon_squeeze_.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-14); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_shelxl_version_number           2014/6
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         2.121
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         21933
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+5.0636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0798
_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. Rigid body (RIGU) restrains
 C71, C72, C73, C74, C75, C76, C77
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C20(H20), C33(H33), C46(H46), C47(H47), C50(H50), C51(H51), C54(H54),
 C55(H55), C58(H58), C59(H59)
3.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C49(H49A,H49B), C52(H52A,H52B), C53(H53A,H53B), C56(H56A,
 H56B), C57(H57A,H57B), C60(H60A,H60B), C61(H61A,H61B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C13(H13), C15(H15), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
 C45(H45), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76)
3.d Fitted hexagon refined as free rotating group:
 C71(C72,C73,C74,C75,C76)
3.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.34703(2) 0.80065(2) 0.50668(2) 0.01469(3) Uani 1 1 d . . . . .
Ir2 Ir 0.17074(2) 0.78999(2) 0.20562(2) 0.02008(3) Uani 1 1 d . . . . .
Cl1 Cl 0.52311(6) 0.74485(6) 0.46109(5) 0.02160(15) Uani 1 1 d . . . . .
Cl2 Cl -0.01660(7) 0.87779(7) 0.22439(5) 0.02756(17) Uani 1 1 d . . . . .
P1 P 0.22993(7) 0.88178(6) 0.24512(5) 0.01596(15) Uani 1 1 d . . . . .
P2 P 0.25977(7) 1.03365(6) 0.23796(5) 0.01645(15) Uani 1 1 d . . . . .
N1 N 0.2514(2) 0.8340(2) 0.34896(15) 0.0155(5) Uani 1 1 d . . . . .
N2 N 0.2723(2) 0.9789(2) 0.34217(15) 0.0151(5) Uani 1 1 d . . . . .
N3 N 0.3373(2) 0.9202(2) 0.22307(15) 0.0166(5) Uani 1 1 d . . . . .
N4 N 0.1462(2) 1.0127(2) 0.21962(15) 0.0174(5) Uani 1 1 d . . . . .
C1 C 0.2765(2) 0.8822(2) 0.38948(18) 0.0153(5) Uani 1 1 d . . . . .
C2 C 0.2292(3) 0.7436(2) 0.39552(17) 0.0156(6) Uani 1 1 d . . . . .
C3 C 0.3122(3) 0.6403(2) 0.41713(19) 0.0176(6) Uani 1 1 d . . . . .
C4 C 0.2873(3) 0.5571(3) 0.46335(19) 0.0201(6) Uani 1 1 d . . . . .
H4 H 0.3433 0.4866 0.4784 0.024 Uiso 1 1 calc R . . . .
C5 C 0.1832(3) 0.5748(3) 0.4878(2) 0.0234(7) Uani 1 1 d . . . . .
C6 C 0.1007(3) 0.6785(3) 0.4627(2) 0.0221(7) Uani 1 1 d . . . . .
H6 H 0.0282 0.6912 0.4774 0.027 Uiso 1 1 calc R . . . .
C7 C 0.1208(3) 0.7645(3) 0.41674(19) 0.0185(6) Uani 1 1 d . . . . .
C8 C 0.4269(3) 0.6141(3) 0.3926(2) 0.0222(7) Uani 1 1 d . . . . .
H8A H 0.4246 0.6757 0.3469 0.033 Uiso 1 1 calc GR . . . .
H8B H 0.4493 0.5549 0.3781 0.033 Uiso 1 1 calc GR . . . .
H8C H 0.4815 0.5947 0.4369 0.033 Uiso 1 1 calc GR . . . .
C9 C 0.1600(4) 0.4832(3) 0.5403(3) 0.0359(9) Uani 1 1 d . . . . .
H9A H 0.2273 0.4166 0.5518 0.054 Uiso 1 1 calc GR . . . .
H9B H 0.0973 0.4848 0.5129 0.054 Uiso 1 1 calc GR . . . .
H9C H 0.1403 0.4888 0.5900 0.054 Uiso 1 1 calc GR . . . .
C10 C 0.0286(3) 0.8745(3) 0.3938(2) 0.0217(6) Uani 1 1 d . . . . .
H10A H 0.0378 0.9009 0.4318 0.033 Uiso 1 1 calc GR . . . .
H10B H -0.0447 0.8735 0.3942 0.033 Uiso 1 1 calc GR . . . .
H10C H 0.0326 0.9208 0.3404 0.033 Uiso 1 1 calc GR . . . .
C11 C 0.2582(3) 1.0514(2) 0.37791(17) 0.0150(5) Uani 1 1 d . . . . .
C12 C 0.1491(3) 1.1112(2) 0.38839(18) 0.0178(6) Uani 1 1 d . . . . .
C13 C 0.1353(3) 1.1789(3) 0.4243(2) 0.0214(6) Uani 1 1 d . . . . .
H13 H 0.0619 1.2195 0.4318 0.026 Uiso 1 1 calc R . . . .
C14 C 0.2254(3) 1.1888(3) 0.4494(2) 0.0249(7) Uani 1 1 d . . . . .
C15 C 0.3311(3) 1.1333(3) 0.4340(2) 0.0221(7) Uani 1 1 d . . . . .
H15 H 0.3929 1.1415 0.4490 0.027 Uiso 1 1 calc R . . . .
C16 C 0.3498(3) 1.0656(2) 0.39703(18) 0.0172(6) Uani 1 1 d . . . . .
C17 C 0.0458(3) 1.1074(3) 0.3624(2) 0.0217(6) Uani 1 1 d . . . . .
H17A H 0.0651 1.0671 0.3303 0.033 Uiso 1 1 calc GR . . . .
H17B H -0.0121 1.1793 0.3309 0.033 Uiso 1 1 calc GR . . . .
H17C H 0.0172 1.0732 0.4093 0.033 Uiso 1 1 calc GR . . . .
C18 C 0.2093(4) 1.2600(4) 0.4899(3) 0.0386(10) Uani 1 1 d . . . . .
H18A H 0.1377 1.3238 0.4660 0.058 Uiso 1 1 calc GR . . . .
H18B H 0.2712 1.2797 0.4836 0.058 Uiso 1 1 calc GR . . . .
H18C H 0.2085 1.2229 0.5466 0.058 Uiso 1 1 calc GR . . . .
C19 C 0.4639(3) 1.0150(3) 0.3766(2) 0.0220(6) Uani 1 1 d . . . . .
H19A H 0.4868 0.9396 0.3939 0.033 Uiso 1 1 calc GR . . . .
H19B H 0.5184 1.0239 0.4034 0.033 Uiso 1 1 calc GR . . . .
H19C H 0.4614 1.0483 0.3190 0.033 Uiso 1 1 calc GR . . . .
C20 C 0.4618(3) 0.8567(3) 0.24814(19) 0.0193(6) Uani 1 1 d . . . . .
H20 H 0.4776 0.8118 0.3066 0.023 Uiso 1 1 calc R . . . .
C21 C 0.5150(3) 0.7856(3) 0.2058(2) 0.0214(6) Uani 1 1 d . . . . .
C22 C 0.4912(3) 0.8247(3) 0.1237(2) 0.0266(7) Uani 1 1 d . . . . .
H22 H 0.4364 0.8952 0.0936 0.032 Uiso 1 1 calc R . . . .
C23 C 0.5473(4) 0.7609(4) 0.0859(3) 0.0373(10) Uani 1 1 d . . . . .
H23 H 0.5293 0.7873 0.0300 0.045 Uiso 1 1 calc R . . . .
C24 C 0.6300(4) 0.6581(4) 0.1289(3) 0.0436(11) Uani 1 1 d . . . . .
H24 H 0.6682 0.6146 0.1026 0.052 Uiso 1 1 calc R . . . .
C25 C 0.6557(4) 0.6203(3) 0.2096(3) 0.0395(10) Uani 1 1 d . . . . .
H25 H 0.7130 0.5508 0.2392 0.047 Uiso 1 1 calc R . . . .
C26 C 0.5986(3) 0.6833(3) 0.2482(2) 0.0289(8) Uani 1 1 d . . . . .
H26 H 0.6167 0.6563 0.3041 0.035 Uiso 1 1 calc R . . . .
C27 C 0.5218(3) 0.9266(3) 0.2302(2) 0.0222(7) Uani 1 1 d . . . . .
C28 C 0.6243(3) 0.8853(3) 0.2777(2) 0.0285(8) Uani 1 1 d . . . . .
H28 H 0.6517 0.8177 0.3211 0.034 Uiso 1 1 calc R . . . .
C29 C 0.6868(3) 0.9416(4) 0.2622(3) 0.0362(9) Uani 1 1 d . . . . .
H29 H 0.7568 0.9123 0.2947 0.043 Uiso 1 1 calc R . . . .
C30 C 0.6472(4) 1.0402(4) 0.1995(3) 0.0391(10) Uani 1 1 d . . . . .
H30 H 0.6898 1.0789 0.1888 0.047 Uiso 1 1 calc R . . . .
C31 C 0.5451(4) 1.0827(4) 0.1522(3) 0.0370(9) Uani 1 1 d . . . . .
H31 H 0.5170 1.1513 0.1100 0.044 Uiso 1 1 calc R . . . .
C32 C 0.4833(3) 1.0248(3) 0.1662(2) 0.0268(7) Uani 1 1 d . . . . .
H32 H 0.4153 1.0527 0.1320 0.032 Uiso 1 1 calc R . . . .
C33 C 0.0639(3) 1.0790(3) 0.14408(18) 0.0189(6) Uani 1 1 d . . . . .
H33 H 0.0273 1.0355 0.1411 0.023 Uiso 1 1 calc R . . . .
C34 C 0.1198(3) 1.1010(3) 0.07027(19) 0.0237(7) Uani 1 1 d . . . . .
C35 C 0.1655(4) 1.1721(4) 0.0457(2) 0.0374(9) Uani 1 1 d . . . . .
H35 H 0.1584 1.2139 0.0734 0.045 Uiso 1 1 calc R . . . .
C36 C 0.2216(4) 1.1821(5) -0.0198(3) 0.0526(14) Uani 1 1 d . . . . .
H36 H 0.2527 1.2308 -0.0359 0.063 Uiso 1 1 calc R . . . .
C37 C 0.2333(4) 1.1239(4) -0.0615(3) 0.0495(13) Uani 1 1 d . . . . .
H37 H 0.2729 1.1314 -0.1055 0.059 Uiso 1 1 calc R . . . .
C38 C 0.1870(4) 1.0542(4) -0.0391(2) 0.0452(12) Uani 1 1 d . . . . .
H38 H 0.1934 1.0143 -0.0683 0.054 Uiso 1 1 calc R . . . .
C39 C 0.1305(3) 1.0423(3) 0.0267(2) 0.0318(8) Uani 1 1 d . . . . .
H39 H 0.0991 0.9938 0.0420 0.038 Uiso 1 1 calc R . . . .
C40 C -0.0305(3) 1.1767(3) 0.14787(18) 0.0214(6) Uani 1 1 d . . . . .
C41 C -0.0137(3) 1.2540(3) 0.1586(2) 0.0318(8) Uani 1 1 d . . . . .
H41 H 0.0606 1.2458 0.1664 0.038 Uiso 1 1 calc R . . . .
C42 C -0.1043(4) 1.3425(3) 0.1580(3) 0.0374(9) Uani 1 1 d . . . . .
H42 H -0.0914 1.3946 0.1654 0.045 Uiso 1 1 calc R . . . .
C43 C -0.2129(3) 1.3565(3) 0.1469(2) 0.0348(9) Uani 1 1 d . . . . .
H43 H -0.2747 1.4184 0.1454 0.042 Uiso 1 1 calc R . . . .
C44 C -0.2307(3) 1.2795(4) 0.1379(3) 0.0369(9) Uani 1 1 d . . . . .
H44 H -0.3051 1.2875 0.1312 0.044 Uiso 1 1 calc R . . . .
C45 C -0.1399(3) 1.1901(3) 0.1386(2) 0.0281(8) Uani 1 1 d . . . . .
H45 H -0.1531 1.1374 0.1326 0.034 Uiso 1 1 calc R . . . .
C46 C 0.2066(3) 0.7963(3) 0.56416(19) 0.0199(6) Uani 1 1 d . . . . .
H46 H 0.1418 0.8109 0.5282 0.024 Uiso 1 1 calc R . . . .
C47 C 0.2160(3) 0.8882(3) 0.55418(19) 0.0226(7) Uani 1 1 d . . . . .
H47 H 0.1563 0.9548 0.5129 0.027 Uiso 1 1 calc R . . . .
C48 C 0.2606(4) 0.9036(3) 0.6193(2) 0.0312(8) Uani 1 1 d . . . . .
H48A H 0.2025 0.9177 0.6536 0.037 Uiso 1 1 calc R . . . .
H48B H 0.2752 0.9662 0.5951 0.037 Uiso 1 1 calc R . . . .
C49 C 0.3688(4) 0.8079(3) 0.6704(2) 0.0326(9) Uani 1 1 d . . . . .
H49A H 0.4135 0.8316 0.6926 0.039 Uiso 1 1 calc R . . . .
H49B H 0.3494 0.7591 0.7154 0.039 Uiso 1 1 calc R . . . .
C50 C 0.4397(3) 0.7496(3) 0.62307(19) 0.0254(7) Uani 1 1 d . . . . .
H50 H 0.5160 0.7473 0.6206 0.030 Uiso 1 1 calc R . . . .
C51 C 0.4351(3) 0.6640(3) 0.61846(19) 0.0229(7) Uani 1 1 d . . . . .
H51 H 0.5090 0.6115 0.6140 0.027 Uiso 1 1 calc R . . . .
C52 C 0.3567(3) 0.6169(3) 0.6568(2) 0.0275(8) Uani 1 1 d . . . . .
H52A H 0.3842 0.5756 0.7145 0.033 Uiso 1 1 calc R . . . .
H52B H 0.3581 0.5679 0.6347 0.033 Uiso 1 1 calc R . . . .
C53 C 0.2350(3) 0.7014(3) 0.6434(2) 0.0238(7) Uani 1 1 d . . . . .
H53A H 0.1827 0.6705 0.6450 0.029 Uiso 1 1 calc R . . . .
H53B H 0.2246 0.7246 0.6868 0.029 Uiso 1 1 calc R . . . .
C54 C 0.2788(3) 0.7692(3) 0.1218(2) 0.0257(7) Uani 1 1 d . . . . .
H54 H 0.3124 0.8198 0.1036 0.031 Uiso 1 1 calc R . . . .
C55 C 0.3337(3) 0.6827(3) 0.1966(2) 0.0274(7) Uani 1 1 d . . . . .
H55 H 0.3977 0.6848 0.2212 0.033 Uiso 1 1 calc R . . . .
C56 C 0.3476(3) 0.5712(3) 0.2190(3) 0.0341(9) Uani 1 1 d . . . . .
H56A H 0.4200 0.5194 0.2548 0.041 Uiso 1 1 calc R . . . .
H56B H 0.3502 0.5592 0.1704 0.041 Uiso 1 1 calc R . . . .
C57 C 0.2509(4) 0.5529(3) 0.2605(2) 0.0348(9) Uani 1 1 d . . . . .
H57A H 0.2437 0.4960 0.2526 0.042 Uiso 1 1 calc R . . . .
H57B H 0.2697 0.5292 0.3182 0.042 Uiso 1 1 calc R . . . .
C58 C 0.1399(3) 0.6506(3) 0.2294(2) 0.0311(8) Uani 1 1 d . . . . .
H58 H 0.0809 0.6462 0.2638 0.037 Uiso 1 1 calc R . . . .
C59 C 0.0971(3) 0.7173(3) 0.1507(2) 0.0290(8) Uani 1 1 d . . . . .
H59 H 0.0130 0.7530 0.1386 0.035 Uiso 1 1 calc R . . . .
C60 C 0.1553(3) 0.7018(3) 0.0818(2) 0.0311(8) Uani 1 1 d . . . . .
H60A H 0.0982 0.7255 0.0369 0.037 Uiso 1 1 calc R . . . .
H60B H 0.2055 0.6259 0.0983 0.037 Uiso 1 1 calc R . . . .
C61 C 0.2247(3) 0.7642(3) 0.0546(2) 0.0308(8) Uani 1 1 d . . . . .
H61A H 0.2844 0.7311 0.0272 0.037 Uiso 1 1 calc R . . . .
H61B H 0.1751 0.8370 0.0158 0.037 Uiso 1 1 calc R . . . .
C71 C 0.0694(4) 0.4509(3) 0.2068(2) 0.0743(17) Uani 1 1 d . . . . .
C72 C 0.0276(4) 0.5296(3) 0.1300(3) 0.099(2) Uani 1 1 d G . . . .
H72 H -0.0357 0.5947 0.1206 0.119 Uiso 1 1 calc R . . . .
C73 C 0.0784(5) 0.5130(4) 0.0668(2) 0.118(3) Uani 1 1 d G . . . .
H73 H 0.0497 0.5668 0.0143 0.142 Uiso 1 1 calc R . . . .
C74 C 0.1710(5) 0.4177(5) 0.0805(2) 0.119(3) Uani 1 1 d G . . . .
H74 H 0.2057 0.4064 0.0374 0.142 Uiso 1 1 calc R . . . .
C75 C 0.2128(4) 0.3390(3) 0.1574(3) 0.103(3) Uani 1 1 d G . . . .
H75 H 0.2761 0.2739 0.1667 0.124 Uiso 1 1 calc R . . . .
C76 C 0.1621(4) 0.3556(3) 0.2205(2) 0.0722(17) Uani 1 1 d G . . . .
H76 H 0.1907 0.3018 0.2730 0.087 Uiso 1 1 calc R . . . .
C77 C 0.0130(7) 0.4697(6) 0.2738(5) 0.092(2) Uani 1 1 d . . . . .
H77A H -0.0501 0.5407 0.2531 0.137 Uiso 1 1 calc GR . . . .
H77B H 0.0672 0.4635 0.3120 0.137 Uiso 1 1 calc GR . . . .
H77C H -0.0152 0.4174 0.3001 0.137 Uiso 1 1 calc GR . . . .


_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 Cl1 2.3768(8) . ?
Ir1 C1 2.046(3) . ?
Ir1 C46 2.127(3) . ?
Ir1 C47 2.115(3) . ?
Ir1 C50 2.202(3) . ?
Ir1 C51 2.176(3) . ?
Ir2 Cl2 2.3659(9) . ?
Ir2 P1 2.2359(8) . ?
Ir2 C54 2.105(4) . ?
Ir2 C55 2.146(4) . ?
Ir2 C58 2.230(4) . ?
Ir2 C59 2.280(3) . ?
P1 P2 2.4940(12) . ?
P1 N1 1.756(3) . ?
P1 N3 1.743(3) . ?
P1 N4 1.707(3) . ?
P2 N2 1.760(3) . ?
P2 N3 1.744(3) . ?
P2 N4 1.745(3) . ?
N1 C1 1.385(4) . ?
N1 C2 1.467(4) . ?
N2 C1 1.376(4) . ?
N2 C11 1.463(4) . ?
N3 C20 1.494(4) . ?
N4 C33 1.497(4) . ?
C2 C3 1.397(4) . ?
C2 C7 1.413(4) . ?
C3 C4 1.398(4) . ?
C3 C8 1.504(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(5) . ?
C5 C6 1.392(5) . ?
C5 C9 1.515(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(5) . ?
C7 C10 1.504(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.406(4) . ?
C11 C16 1.406(4) . ?
C12 C13 1.402(4) . ?
C12 C17 1.504(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(5) . ?
C14 C15 1.390(5) . ?
C14 C18 1.509(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(5) . ?
C16 C19 1.497(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.522(5) . ?
C20 C27 1.528(5) . ?
C21 C22 1.392(5) . ?
C21 C26 1.391(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(5) . ?
C27 C32 1.389(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.402(5) . ?
C32 H32 0.9500 . ?
C33 H33 1.0000 . ?
C33 C34 1.522(5) . ?
C33 C40 1.525(5) . ?
C34 C35 1.388(5) . ?
C34 C39 1.405(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.365(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(5) . ?
C40 C45 1.386(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(5) . ?
C45 H45 0.9500 . ?
C46 H46 1.0000 . ?
C46 C47 1.417(5) . ?
C46 C53 1.521(5) . ?
C47 H47 1.0000 . ?
C47 C48 1.511(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.528(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.525(5) . ?
C50 H50 1.0000 . ?
C50 C51 1.384(5) . ?
C51 H51 1.0000 . ?
C51 C52 1.515(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.536(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54 1.0000 . ?
C54 C55 1.422(5) . ?
C54 C61 1.509(5) . ?
C55 H55 1.0000 . ?
C55 C56 1.529(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.543(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.505(6) . ?
C58 H58 1.0000 . ?
C58 C59 1.377(5) . ?
C59 H59 1.0000 . ?
C59 C60 1.518(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.538(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C71 C77 1.493(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?

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
C1 Ir1 Cl1 86.21(8) . . ?
C1 Ir1 C46 102.24(12) . . ?
C1 Ir1 C47 99.03(12) . . ?
C1 Ir1 C50 162.96(13) . . ?
C1 Ir1 C51 157.64(13) . . ?
C46 Ir1 Cl1 161.10(9) . . ?
C46 Ir1 C50 88.05(13) . . ?
C46 Ir1 C51 80.53(12) . . ?
C47 Ir1 Cl1 157.03(10) . . ?
C47 Ir1 C46 39.02(13) . . ?
C47 Ir1 C50 80.35(14) . . ?
C47 Ir1 C51 96.78(13) . . ?
C50 Ir1 Cl1 88.16(10) . . ?
C51 Ir1 Cl1 85.36(9) . . ?
C51 Ir1 C50 36.86(13) . . ?
P1 Ir2 Cl2 93.14(3) . . ?
P1 Ir2 C59 172.24(10) . . ?
C54 Ir2 Cl2 145.48(10) . . ?
C54 Ir2 P1 98.59(10) . . ?
C54 Ir2 C55 39.07(14) . . ?
C54 Ir2 C58 96.20(15) . . ?
C54 Ir2 C59 79.97(14) . . ?
C55 Ir2 Cl2 168.19(11) . . ?
C55 Ir2 P1 96.51(10) . . ?
C55 Ir2 C58 80.29(15) . . ?
C55 Ir2 C59 87.18(14) . . ?
C58 Ir2 Cl2 87.99(11) . . ?
C58 Ir2 P1 151.87(10) . . ?
C58 Ir2 C59 35.52(14) . . ?
C59 Ir2 Cl2 84.08(10) . . ?
Ir2 P1 P2 158.50(4) . . ?
N1 P1 Ir2 111.96(9) . . ?
N1 P1 P2 87.88(9) . . ?
N3 P1 Ir2 133.73(10) . . ?
N3 P1 P2 44.34(9) . . ?
N3 P1 N1 99.72(12) . . ?
N4 P1 Ir2 120.33(9) . . ?
N4 P1 P2 44.36(9) . . ?
N4 P1 N1 100.04(13) . . ?
N4 P1 N3 84.19(13) . . ?
N2 P2 P1 86.60(9) . . ?
N3 P2 P1 44.31(9) . . ?
N3 P2 N2 100.61(13) . . ?
N3 P2 N4 83.04(13) . . ?
N4 P2 P1 43.15(9) . . ?
N4 P2 N2 96.99(12) . . ?
C1 N1 P1 124.4(2) . . ?
C1 N1 C2 117.5(2) . . ?
C2 N1 P1 117.7(2) . . ?
C1 N2 P2 125.6(2) . . ?
C1 N2 C11 118.5(2) . . ?
C11 N2 P2 115.07(19) . . ?
P1 N3 P2 91.35(13) . . ?
C20 N3 P1 130.2(2) . . ?
C20 N3 P2 122.9(2) . . ?
P1 N4 P2 92.49(13) . . ?
C33 N4 P1 120.2(2) . . ?
C33 N4 P2 123.3(2) . . ?
N1 C1 Ir1 121.1(2) . . ?
N2 C1 Ir1 122.7(2) . . ?
N2 C1 N1 114.9(3) . . ?
C3 C2 N1 121.0(3) . . ?
C3 C2 C7 121.2(3) . . ?
C7 C2 N1 117.8(3) . . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 C8 123.2(3) . . ?
C4 C3 C8 118.4(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.4(3) . . ?
C4 C5 C9 120.6(3) . . ?
C6 C5 C9 121.0(3) . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
C2 C7 C10 122.9(3) . . ?
C6 C7 C2 117.8(3) . . ?
C6 C7 C10 119.3(3) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N2 117.9(3) . . ?
C12 C11 C16 120.8(3) . . ?
C16 C11 N2 121.2(3) . . ?
C11 C12 C17 123.7(3) . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 C17 118.0(3) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.3(3) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C15 118.0(3) . . ?
C13 C14 C18 121.5(3) . . ?
C15 C14 C18 120.6(3) . . ?
C14 C15 H15 118.8 . . ?
C14 C15 C16 122.3(3) . . ?
C16 C15 H15 118.8 . . ?
C11 C16 C19 122.6(3) . . ?
C15 C16 C11 118.1(3) . . ?
C15 C16 C19 119.3(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20 108.7 . . ?
N3 C20 C21 112.7(3) . . ?
N3 C20 C27 112.0(3) . . ?
C21 C20 H20 108.7 . . ?
C21 C20 C27 105.9(3) . . ?
C27 C20 H20 108.7 . . ?
C22 C21 C20 121.1(3) . . ?
C26 C21 C20 119.5(3) . . ?
C26 C21 C22 118.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C20 117.6(3) . . ?
C32 C27 C20 123.1(3) . . ?
C32 C27 C28 119.1(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 119.7(4) . . ?
C27 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
N4 C33 H33 105.7 . . ?
N4 C33 C34 113.2(3) . . ?
N4 C33 C40 111.0(3) . . ?
C34 C33 H33 105.7 . . ?
C34 C33 C40 114.6(3) . . ?
C40 C33 H33 105.7 . . ?
C35 C34 C33 123.9(3) . . ?
C35 C34 C39 118.2(4) . . ?
C39 C34 C33 117.9(3) . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 122.0(5) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.3(4) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 H39 119.6 . . ?
C38 C39 C34 120.8(4) . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C33 124.1(3) . . ?
C45 C40 C33 117.8(3) . . ?
C45 C40 C41 118.1(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.1(4) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 119.1(4) . . ?
C44 C43 H43 120.5 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.1(4) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 C44 121.1(4) . . ?
C40 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
Ir1 C46 H46 113.5 . . ?
C47 C46 Ir1 70.04(18) . . ?
C47 C46 H46 113.5 . . ?
C47 C46 C53 124.1(3) . . ?
C53 C46 Ir1 115.0(2) . . ?
C53 C46 H46 113.5 . . ?
Ir1 C47 H47 113.7 . . ?
C46 C47 Ir1 70.93(18) . . ?
C46 C47 H47 113.7 . . ?
C46 C47 C48 125.1(3) . . ?
C48 C47 Ir1 112.1(2) . . ?
C48 C47 H47 113.7 . . ?
C47 C48 H48A 109.0 . . ?
C47 C48 H48B 109.0 . . ?
C47 C48 C49 112.8(3) . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 H48A 109.0 . . ?
C49 C48 H48B 109.0 . . ?
C48 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 C48 111.9(3) . . ?
C50 C49 H49A 109.2 . . ?
C50 C49 H49B 109.2 . . ?
Ir1 C50 H50 113.8 . . ?
C49 C50 Ir1 112.6(2) . . ?
C49 C50 H50 113.8 . . ?
C51 C50 Ir1 70.56(19) . . ?
C51 C50 C49 124.7(3) . . ?
C51 C50 H50 113.8 . . ?
Ir1 C51 H51 113.8 . . ?
C50 C51 Ir1 72.58(19) . . ?
C50 C51 H51 113.8 . . ?
C50 C51 C52 125.5(3) . . ?
C52 C51 Ir1 109.7(2) . . ?
C52 C51 H51 113.8 . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
C51 C52 C53 112.4(3) . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C46 C53 C52 111.5(3) . . ?
C46 C53 H53A 109.3 . . ?
C46 C53 H53B 109.3 . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
Ir2 C54 H54 113.6 . . ?
C55 C54 Ir2 72.0(2) . . ?
C55 C54 H54 113.6 . . ?
C55 C54 C61 125.0(3) . . ?
C61 C54 Ir2 111.8(2) . . ?
C61 C54 H54 113.6 . . ?
Ir2 C55 H55 113.9 . . ?
C54 C55 Ir2 68.9(2) . . ?
C54 C55 H55 113.9 . . ?
C54 C55 C56 124.1(3) . . ?
C56 C55 Ir2 114.2(3) . . ?
C56 C55 H55 113.9 . . ?
C55 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
C55 C56 C57 112.4(3) . . ?
H56A C56 H56B 107.9 . . ?
C57 C56 H56A 109.1 . . ?
C57 C56 H56B 109.1 . . ?
C56 C57 H57A 109.1 . . ?
C56 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 C56 112.5(3) . . ?
C58 C57 H57A 109.1 . . ?
C58 C57 H57B 109.1 . . ?
Ir2 C58 H58 113.7 . . ?
C57 C58 Ir2 108.6(2) . . ?
C57 C58 H58 113.7 . . ?
C59 C58 Ir2 74.2(2) . . ?
C59 C58 C57 125.7(4) . . ?
C59 C58 H58 113.7 . . ?
Ir2 C59 H59 114.3 . . ?
C58 C59 Ir2 70.3(2) . . ?
C58 C59 H59 114.3 . . ?
C58 C59 C60 124.5(4) . . ?
C60 C59 Ir2 111.0(2) . . ?
C60 C59 H59 114.3 . . ?
C59 C60 H60A 109.4 . . ?
C59 C60 H60B 109.4 . . ?
C59 C60 C61 111.3(3) . . ?
H60A C60 H60B 108.0 . . ?
C61 C60 H60A 109.4 . . ?
C61 C60 H60B 109.4 . . ?
C54 C61 C60 113.5(3) . . ?
C54 C61 H61A 108.9 . . ?
C54 C61 H61B 108.9 . . ?
C60 C61 H61A 108.9 . . ?
C60 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 C77 119.2(4) . . ?
C76 C71 C77 120.8(4) . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 H76 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H76 120.0 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?

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 C46 C47 C48 -104.1(3) . . . . ?
Ir1 C46 C53 C52 -12.0(4) . . . . ?
Ir1 C47 C48 C49 -36.0(4) . . . . ?
Ir1 C50 C51 C52 -102.2(3) . . . . ?
Ir1 C51 C52 C53 -36.2(4) . . . . ?
Ir2 P1 N1 C1 -172.9(2) . . . . ?
Ir2 P1 N1 C2 0.1(2) . . . . ?
Ir2 P1 N3 P2 149.69(7) . . . . ?
Ir2 P1 N3 C20 -73.3(3) . . . . ?
Ir2 P1 N4 P2 -160.65(6) . . . . ?
Ir2 P1 N4 C33 -29.3(3) . . . . ?
Ir2 C54 C55 C56 105.6(4) . . . . ?
Ir2 C54 C61 C60 -39.7(4) . . . . ?
Ir2 C55 C56 C57 -12.4(4) . . . . ?
Ir2 C58 C59 C60 102.4(3) . . . . ?
Ir2 C59 C60 C61 -14.7(4) . . . . ?
P1 P2 N2 C1 7.6(2) . . . . ?
P1 P2 N2 C11 -161.9(2) . . . . ?
P1 P2 N3 C20 -141.6(3) . . . . ?
P1 P2 N4 C33 -129.1(3) . . . . ?
P1 N1 C1 Ir1 -160.75(15) . . . . ?
P1 N1 C1 N2 6.6(4) . . . . ?
P1 N1 C2 C3 86.4(3) . . . . ?
P1 N1 C2 C7 -92.8(3) . . . . ?
P1 N3 C20 C21 73.4(3) . . . . ?
P1 N3 C20 C27 -167.3(2) . . . . ?
P1 N4 C33 C34 -71.7(3) . . . . ?
P1 N4 C33 C40 157.8(2) . . . . ?
P2 P1 N1 C1 -1.5(2) . . . . ?
P2 P1 N1 C2 171.6(2) . . . . ?
P2 P1 N3 C20 137.0(3) . . . . ?
P2 P1 N4 C33 131.3(3) . . . . ?
P2 N2 C1 Ir1 156.84(16) . . . . ?
P2 N2 C1 N1 -10.3(4) . . . . ?
P2 N2 C11 C12 89.7(3) . . . . ?
P2 N2 C11 C16 -86.7(3) . . . . ?
P2 N3 C20 C21 -160.9(2) . . . . ?
P2 N3 C20 C27 -41.6(3) . . . . ?
P2 N4 C33 C34 44.5(4) . . . . ?
P2 N4 C33 C40 -86.1(3) . . . . ?
N1 P1 N3 P2 -76.77(13) . . . . ?
N1 P1 N3 C20 60.2(3) . . . . ?
N1 P1 N4 P2 76.42(13) . . . . ?
N1 P1 N4 C33 -152.3(2) . . . . ?
N1 C2 C3 C4 178.3(3) . . . . ?
N1 C2 C3 C8 -2.1(5) . . . . ?
N1 C2 C7 C6 -178.4(3) . . . . ?
N1 C2 C7 C10 -0.1(4) . . . . ?
N2 P2 N3 P1 73.85(13) . . . . ?
N2 P2 N3 C20 -67.8(3) . . . . ?
N2 P2 N4 P1 -77.40(13) . . . . ?
N2 P2 N4 C33 153.5(2) . . . . ?
N2 C11 C12 C13 178.5(3) . . . . ?
N2 C11 C12 C17 -2.1(4) . . . . ?
N2 C11 C16 C15 -177.6(3) . . . . ?
N2 C11 C16 C19 4.9(4) . . . . ?
N3 P1 N1 C1 41.4(3) . . . . ?
N3 P1 N1 C2 -145.5(2) . . . . ?
N3 P1 N4 P2 -22.46(12) . . . . ?
N3 P1 N4 C33 108.9(2) . . . . ?
N3 P2 N2 C1 -34.6(3) . . . . ?
N3 P2 N2 C11 155.8(2) . . . . ?
N3 P2 N4 P1 22.49(12) . . . . ?
N3 P2 N4 C33 -106.6(3) . . . . ?
N3 C20 C21 C22 48.9(4) . . . . ?
N3 C20 C21 C26 -138.8(3) . . . . ?
N3 C20 C27 C28 153.3(3) . . . . ?
N3 C20 C27 C32 -31.5(4) . . . . ?
N4 P1 N1 C1 -44.3(3) . . . . ?
N4 P1 N1 C2 128.7(2) . . . . ?
N4 P1 N3 P2 22.46(12) . . . . ?
N4 P1 N3 C20 159.4(3) . . . . ?
N4 P2 N2 C1 49.6(3) . . . . ?
N4 P2 N2 C11 -120.0(2) . . . . ?
N4 P2 N3 P1 -22.00(12) . . . . ?
N4 P2 N3 C20 -163.6(3) . . . . ?
N4 C33 C34 C35 -74.8(4) . . . . ?
N4 C33 C34 C39 102.0(3) . . . . ?
N4 C33 C40 C41 60.7(4) . . . . ?
N4 C33 C40 C45 -120.5(3) . . . . ?
C1 N1 C2 C3 -100.1(3) . . . . ?
C1 N1 C2 C7 80.7(3) . . . . ?
C1 N2 C11 C12 -80.6(3) . . . . ?
C1 N2 C11 C16 103.0(3) . . . . ?
C2 N1 C1 Ir1 26.2(3) . . . . ?
C2 N1 C1 N2 -166.5(2) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C2 C7 C6 2.5(5) . . . . ?
C3 C2 C7 C10 -179.2(3) . . . . ?
C3 C4 C5 C6 2.5(5) . . . . ?
C3 C4 C5 C9 -177.9(3) . . . . ?
C4 C5 C6 C7 -2.6(5) . . . . ?
C5 C6 C7 C2 0.2(5) . . . . ?
C5 C6 C7 C10 -178.2(3) . . . . ?
C7 C2 C3 C4 -2.6(5) . . . . ?
C7 C2 C3 C8 177.0(3) . . . . ?
C8 C3 C4 C5 -179.5(3) . . . . ?
C9 C5 C6 C7 177.8(3) . . . . ?
C11 N2 C1 Ir1 -34.0(4) . . . . ?
C11 N2 C1 N1 158.9(3) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C11 C16 C15 6.1(4) . . . . ?
C12 C11 C16 C19 -171.4(3) . . . . ?
C12 C13 C14 C15 3.5(5) . . . . ?
C12 C13 C14 C18 -178.4(4) . . . . ?
C13 C14 C15 C16 -2.4(5) . . . . ?
C14 C15 C16 C11 -2.3(5) . . . . ?
C14 C15 C16 C19 175.3(3) . . . . ?
C16 C11 C12 C13 -5.1(5) . . . . ?
C16 C11 C12 C17 174.2(3) . . . . ?
C17 C12 C13 C14 -179.2(3) . . . . ?
C18 C14 C15 C16 179.5(4) . . . . ?
C20 C21 C22 C23 174.8(3) . . . . ?
C20 C21 C26 C25 -173.9(3) . . . . ?
C20 C27 C28 C29 176.3(3) . . . . ?
C20 C27 C32 C31 -177.8(3) . . . . ?
C21 C20 C27 C28 -83.5(4) . . . . ?
C21 C20 C27 C32 91.7(4) . . . . ?
C21 C22 C23 C24 -1.7(6) . . . . ?
C22 C21 C26 C25 -1.4(5) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C23 C24 C25 C26 1.1(6) . . . . ?
C24 C25 C26 C21 -0.3(6) . . . . ?
C26 C21 C22 C23 2.4(5) . . . . ?
C27 C20 C21 C22 -73.9(4) . . . . ?
C27 C20 C21 C26 98.4(3) . . . . ?
C27 C28 C29 C30 0.5(6) . . . . ?
C28 C27 C32 C31 -2.7(5) . . . . ?
C28 C29 C30 C31 -0.1(6) . . . . ?
C29 C30 C31 C32 -1.8(6) . . . . ?
C30 C31 C32 C27 3.2(6) . . . . ?
C32 C27 C28 C29 0.9(5) . . . . ?
C33 C34 C35 C36 175.8(4) . . . . ?
C33 C34 C39 C38 -176.2(3) . . . . ?
C33 C40 C41 C42 177.2(4) . . . . ?
C33 C40 C45 C44 -177.2(3) . . . . ?
C34 C33 C40 C41 -69.1(4) . . . . ?
C34 C33 C40 C45 109.7(4) . . . . ?
C34 C35 C36 C37 0.3(7) . . . . ?
C35 C34 C39 C38 0.8(5) . . . . ?
C35 C36 C37 C38 0.9(7) . . . . ?
C36 C37 C38 C39 -1.2(7) . . . . ?
C37 C38 C39 C34 0.3(6) . . . . ?
C39 C34 C35 C36 -1.1(6) . . . . ?
C40 C33 C34 C35 53.9(4) . . . . ?
C40 C33 C34 C39 -129.2(3) . . . . ?
C40 C41 C42 C43 0.0(6) . . . . ?
C41 C40 C45 C44 1.6(5) . . . . ?
C41 C42 C43 C44 1.4(6) . . . . ?
C42 C43 C44 C45 -1.2(6) . . . . ?
C43 C44 C45 C40 -0.3(6) . . . . ?
C45 C40 C41 C42 -1.5(6) . . . . ?
C46 C47 C48 C49 45.6(5) . . . . ?
C47 C46 C53 C52 -94.0(4) . . . . ?
C47 C48 C49 C50 31.3(4) . . . . ?
C48 C49 C50 Ir1 -12.4(4) . . . . ?
C48 C49 C50 C51 -93.8(4) . . . . ?
C49 C50 C51 Ir1 104.6(3) . . . . ?
C49 C50 C51 C52 2.4(5) . . . . ?
C50 C51 C52 C53 46.1(5) . . . . ?
C51 C52 C53 C46 31.8(4) . . . . ?
C53 C46 C47 Ir1 107.2(3) . . . . ?
C53 C46 C47 C48 3.1(5) . . . . ?
C54 C55 C56 C57 -92.5(5) . . . . ?
C55 C54 C61 C60 43.1(5) . . . . ?
C55 C56 C57 C58 34.0(5) . . . . ?
C56 C57 C58 Ir2 -38.1(4) . . . . ?
C56 C57 C58 C59 45.5(5) . . . . ?
C57 C58 C59 Ir2 -101.8(4) . . . . ?
C57 C58 C59 C60 0.6(6) . . . . ?
C58 C59 C60 C61 -94.6(4) . . . . ?
C59 C60 C61 C54 35.2(4) . . . . ?
C61 C54 C55 Ir2 -104.4(4) . . . . ?
C61 C54 C55 C56 1.2(6) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C77 C71 C72 C73 -179.3(4) . . . . ?
C77 C71 C76 C75 179.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            13.28816(19)
_cell_oxdiff_length_b            15.4534(2)
_cell_oxdiff_length_c            18.6094(2)
_cell_oxdiff_angle_alpha         66.4438(13)
_cell_oxdiff_angle_beta          87.7181(11)
_cell_oxdiff_angle_gamma         64.8361(15)
_cell_oxdiff_volume              3131.27(7)
_cell_oxdiff_measurement_reflns_used 48927
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
-15 1 14 0.0344 -15.0000 1.0000 14.0000 0.9997 0.0674 -0.0098
15 -1 -14 0.0344 15.0000 -1.0000 -14.0000 -0.9997 -0.0674 0.0098
-9 -22 -7 0.0778 -9.0000 -22.0000 -7.0000 0.0758 -0.0097 1.0184
8 22 8 0.0499 8.0000 22.0000 8.0000 -0.0084 0.0100 -1.0156
15 19 13 0.0557 15.0000 19.0000 13.0000 -0.2630 -0.5124 -0.8431
-7 3 24 0.0544 -7.0000 3.0000 24.0000 0.8466 -0.5391 -0.0563
-4 3 25 0.0577 -4.0000 3.0000 25.0000 0.7261 -0.6862 -0.0488
-12 -20 -17 0.0493 -12.0000 -20.0000 -17.0000 0.0311 0.5211 0.8787
-12 -12 -21 0.0719 -12.0000 -12.0000 -21.0000 0.0237 0.8848 0.4783
-11 10 10 0.0461 -11.0000 10.0000 10.0000 0.8137 0.3109 -0.4535
10 -12 -10 0.0797 10.0000 -12.0000 -10.0000 -0.7853 -0.3283 0.5484
1 -15 5 0.0895 1.0000 -15.0000 5.0000 -0.0841 -0.6273 0.7420
6 7 -19 0.0977 6.0000 7.0000 -19.0000 -0.6048 0.6645 -0.4054
-13 -2 -14 0.0743 -13.0000 -2.0000 -14.0000 0.3064 0.9371 0.0246
9 17 22 0.0565 9.0000 17.0000 22.0000 0.1840 -0.6751 -0.7181
10 0 17 0.0936 10.0000 -0.0000 17.0000 -0.1228 -0.9907 0.0800
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_orient_matrix_UB_11      -0.0469787000
_diffrn_orient_matrix_UB_12      0.0092787000
_diffrn_orient_matrix_UB_13      0.0204136000
_diffrn_orient_matrix_UB_21      -0.0368429000
_diffrn_orient_matrix_UB_22      0.0271605000
_diffrn_orient_matrix_UB_23      -0.0366023000
_diffrn_orient_matrix_UB_31      0.0011853000
_diffrn_orient_matrix_UB_32      -0.0480518000
_diffrn_orient_matrix_UB_33      0.0040057000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    7.00   34.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
  2 omega   31.00   57.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega    3.00   97.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000 -150.0000 188

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   26.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   38.0000 -120.0000 50

#__ type_ start__ end____ width___ exp.time_
  5 omega  -43.00   59.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -80.0000  104.2551 204

#__ type_ start__ end____ width___ exp.time_
  6 omega   -3.00   25.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   79.0000  176.3817 56

#__ type_ start__ end____ width___ exp.time_
  7 omega  -11.00   39.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   19.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
  8 omega   -3.00   96.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000  -60.0000 198

#__ type_ start__ end____ width___ exp.time_
  9 omega   -3.00   88.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000   60.0000 182

#__ type_ start__ end____ width___ exp.time_
 10 omega    6.00   33.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
 11 omega   16.00   42.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 12 omega  -42.00   57.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000 -180.0000 198

#__ type_ start__ end____ width___ exp.time_
 13 omega    2.00   65.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   38.0000 -180.0000 126

#__ type_ start__ end____ width___ exp.time_
 14 omega   74.00   99.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   38.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 15 omega   27.00   64.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   19.0000  -60.0000 74

#__ type_ start__ end____ width___ exp.time_
 16 omega  -27.00   -1.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -79.0000    9.8157 52

#__ type_ start__ end____ width___ exp.time_
 17 omega  -42.00   58.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -77.0000  -42.2681 200

#__ type_ start__ end____ width___ exp.time_
 18 omega   22.00   58.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -79.0000    9.8157 72

#__ type_ start__ end____ width___ exp.time_
 19 omega  -41.00   59.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -78.0000   59.2666 200

#__ type_ start__ end____ width___ exp.time_
 20 omega  -42.00   60.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -80.0000 -101.1560 204

#__ type_ start__ end____ width___ exp.time_
 21 omega    1.00   99.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   38.0000    0.0000 196

#__ type_ start__ end____ width___ exp.time_
 22 omega   -3.00   97.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000  -30.0000 200

#__ type_ start__ end____ width___ exp.time_
 23 omega   -3.00   97.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000   90.0000 200

#__ type_ start__ end____ width___ exp.time_
 24 omega  -42.00   48.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -57.0000  120.0000 180

#__ type_ start__ end____ width___ exp.time_
 25 omega  -42.00   48.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -57.0000  -30.0000 180

#__ type_ start__ end____ width___ exp.time_
 26 omega  -42.00   48.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -57.0000 -120.0000 180

#__ type_ start__ end____ width___ exp.time_
 27 omega   -3.00   97.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000  -60.0000 200

#__ type_ start__ end____ width___ exp.time_
 28 omega   -4.00   25.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   79.0000  176.3817 58

#__ type_ start__ end____ width___ exp.time_
 29 omega  -43.00   57.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000  -30.0000 200

#__ type_ start__ end____ width___ exp.time_
 30 omega    6.00   96.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000 -180.0000 180

#__ type_ start__ end____ width___ exp.time_
 31 omega    6.00   96.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000   90.0000 180

#__ type_ start__ end____ width___ exp.time_
 32 omega  -43.00   57.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000 -150.0000 200

#__ type_ start__ end____ width___ exp.time_
 33 omega  -42.00   48.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -57.0000   30.0000 180

#__ type_ start__ end____ width___ exp.time_
 34 omega  -17.00  100.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   19.0000  -90.0000 234

#__ type_ start__ end____ width___ exp.time_
 35 omega  -43.00   58.50   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -80.0000 -101.1560 203

;
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
_diffrn_measurement_specimen_support 'polyimid foil'

# SQUEEZE RESULTS
# Ref.: P. v. d. Sluis, A. L. Spek, Acta Cryst. 1990, A46, 194.
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 0.500 -0.000 602 143 'disordered toluene'
2 -0.004 0.000 0.500 602 143 'disordered toluene'
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_tro117_sq
_database_code_depnum_ccdc_archive 'CCDC 1040128'
_audit_update_record             
;
2014-12-19 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_audit_creation_date             
;
'Mon Dec 01 10:42:56 2014'
;

_audit_block_code                ga_tro117
_audit_block_refno               2282
_audit_block_usercomment         'tr1506 orange plate'


_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3107 for OlexSys, GUI svn.r4957)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C53 H56 Au2 Cl3 Ir N4 P2'
_chemical_formula_sum            'C55.50 H62 Au2 Cl3 Ir N4 P2'
_chemical_properties_physical    air-sensitive
_chemical_formula_weight         1539.51
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C55 H56 Au2 Cl3 Ir1 P2 N4'
_chemical_oxdiff_usercomment     'tr1506 orange plate'
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .

_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.88426(10)
_cell_length_b                   13.46559(9)
_cell_length_c                   30.9781(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.5872(7)
_cell_angle_gamma                90
_cell_volume                     5299.46(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    113200
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      32.0200
_cell_measurement_theta_min      3.5740
_shelx_estimated_absorpt_T_max   0.491
_shelx_estimated_absorpt_T_min   0.491
_exptl_absorpt_coefficient_mu    8.281
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.268
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            315804
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.168
_diffrn_reflns_theta_min         3.207
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -36.00   68.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316  -80.0000  -65.2109 208

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   19.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   79.0000  -68.2498 50

#__ type_ start__ end____ width___ exp.time_
  3 omega   -6.00   19.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   79.0000  -22.6609 50

#__ type_ start__ end____ width___ exp.time_
  4 omega  -43.00   66.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316  -80.0000 -135.7914 218

#__ type_ start__ end____ width___ exp.time_
  5 omega  -41.00   -1.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316  -57.0000   60.0000 80

#__ type_ start__ end____ width___ exp.time_
  6 omega  -43.00    1.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316  -77.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega   31.00  103.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   57.0000   60.0000 144

#__ type_ start__ end____ width___ exp.time_
  8 omega    5.00  105.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   77.0000 -180.0000 200

#__ type_ start__ end____ width___ exp.time_
  9 omega  -27.00   61.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316  -77.0000  120.0000 176

#__ type_ start__ end____ width___ exp.time_
 10 omega    4.00  103.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   57.0000  -90.0000 198

#__ type_ start__ end____ width___ exp.time_
 11 omega   -6.00   20.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   79.0000   -0.4661 52

#__ type_ start__ end____ width___ exp.time_
 12 omega    7.00   76.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   38.0000   30.0000 138

#__ type_ start__ end____ width___ exp.time_
 13 omega  -15.00   66.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316  -77.0000   30.0000 162

#__ type_ start__ end____ width___ exp.time_
 14 omega   -3.00   23.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   77.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
 15 omega    5.00   31.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   77.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 16 omega  -39.00    9.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316  -80.0000  175.2414 96

#__ type_ start__ end____ width___ exp.time_
 17 omega   36.00   62.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316  -80.0000  175.2414 52

#__ type_ start__ end____ width___ exp.time_
 18 omega   -3.00   71.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   38.0000 -180.0000 148

#__ type_ start__ end____ width___ exp.time_
 19 omega   -7.00   23.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   80.0000   50.8130 60

#__ type_ start__ end____ width___ exp.time_
 20 omega   -6.00  107.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   38.0000  -60.0000 226

#__ type_ start__ end____ width___ exp.time_
 21 omega    4.00  103.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   57.0000  150.0000 198

#__ type_ start__ end____ width___ exp.time_
 22 omega  -43.00   66.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316  -77.0000   30.0000 218

#__ type_ start__ end____ width___ exp.time_
 23 omega  -42.00   58.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316  -57.0000 -180.0000 200

#__ type_ start__ end____ width___ exp.time_
 24 omega    4.00  103.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   57.0000   30.0000 198

#__ type_ start__ end____ width___ exp.time_
 25 omega  -43.00   66.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316  -77.0000  150.0000 218

#__ type_ start__ end____ width___ exp.time_
 26 omega    4.00  103.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   57.0000 -120.0000 198

#__ type_ start__ end____ width___ exp.time_
 27 omega    4.00  103.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   57.0000   90.0000 198

#__ type_ start__ end____ width___ exp.time_
 28 omega   -6.00   25.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   79.0000  -22.6609 62

#__ type_ start__ end____ width___ exp.time_
 29 omega  -45.00   67.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316  -38.0000 -120.0000 224

#__ type_ start__ end____ width___ exp.time_
 30 omega  -42.00   58.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316  -57.0000   60.0000 200

#__ type_ start__ end____ width___ exp.time_
 31 omega   -5.00  105.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   77.0000 -180.0000 220

#__ type_ start__ end____ width___ exp.time_
 32 omega  -44.00   68.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316  -80.0000  175.2414 224

#__ type_ start__ end____ width___ exp.time_
 33 omega  -43.00   66.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316  -77.0000   60.0000 218

#__ type_ start__ end____ width___ exp.time_
 34 omega   -7.00   24.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316   80.0000   50.8130 62

#__ type_ start__ end____ width___ exp.time_
 35 omega  -44.00   41.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7316  -80.0000 -135.7914 170

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0069781000
_diffrn_orient_matrix_UB_12      -0.0016027000
_diffrn_orient_matrix_UB_13      -0.0231897000
_diffrn_orient_matrix_UB_21      -0.0460989000
_diffrn_orient_matrix_UB_22      0.0293294000
_diffrn_orient_matrix_UB_23      -0.0011887000
_diffrn_orient_matrix_UB_31      0.0306943000
_diffrn_orient_matrix_UB_32      0.0437331000
_diffrn_orient_matrix_UB_33      -0.0000510000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16689
_reflns_number_total             18285
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file,
 see _platon_squeeze_.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-14); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_shelxl_version_number           2014/6
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         2.636
_refine_diff_density_min         -1.643
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.333
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         18285
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.333
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+25.0536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0843
_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. Rigid body (RIGU) restrains
 C40, C41, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3.a Ternary CH refined with riding coordinates:
 C20(H20), C33(H33), C46(H46), C47(H47), C50(H50), C51(H51)
3.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C49(H49A,H49B), C52(H52A,H52B), C53(H53A,H53B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C13(H13), C15(H15), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Au1 Au 0.82245(2) 0.65738(2) 0.72874(2) 0.01648(4) Uani 1 1 d . . . . .
Au2 Au 0.57737(2) 1.06884(2) 0.67003(2) 0.01880(4) Uani 1 1 d . . . . .
Ir Ir 0.78240(2) 0.81587(2) 0.54040(2) 0.01950(4) Uani 1 1 d . . . . .
Cl1 Cl 0.87144(9) 0.52500(9) 0.77299(4) 0.0303(3) Uani 1 1 d . . . . .
Cl2 Cl 0.47164(12) 1.20371(10) 0.67114(5) 0.0407(3) Uani 1 1 d . . . . .
Cl3 Cl 0.61255(9) 0.74413(10) 0.53562(4) 0.0276(2) Uani 1 1 d . . . . .
P1 P 0.76803(8) 0.78364(8) 0.68677(3) 0.01429(18) Uani 1 1 d . . . . .
P2 P 0.67430(8) 0.93712(8) 0.66568(3) 0.01456(18) Uani 1 1 d . . . . .
N1 N 0.8054(3) 0.7793(2) 0.63605(11) 0.0148(6) Uani 1 1 d . . . . .
N2 N 0.7169(3) 0.9287(3) 0.61559(11) 0.0155(6) Uani 1 1 d . . . . .
N3 N 0.6383(3) 0.8164(2) 0.67333(11) 0.0146(6) Uani 1 1 d . . . . .
N4 N 0.7812(3) 0.9042(3) 0.70202(11) 0.0159(6) Uani 1 1 d . . . . .
C1 C 0.7727(3) 0.8484(3) 0.60325(13) 0.0165(7) Uani 1 1 d . . . . .
C2 C 0.8882(3) 0.7076(3) 0.62969(14) 0.0168(7) Uani 1 1 d . . . . .
C3 C 0.8642(4) 0.6144(3) 0.61036(15) 0.0214(8) Uani 1 1 d . . . . .
C4 C 0.9476(4) 0.5561(3) 0.60157(16) 0.0253(9) Uani 1 1 d . . . . .
H4 H 0.9326 0.4938 0.5875 0.030 Uiso 1 1 calc R . . . .
C5 C 1.0522(4) 0.5858(4) 0.61256(17) 0.0257(9) Uani 1 1 d . . . . .
C6 C 1.0728(4) 0.6741(3) 0.63526(16) 0.0228(9) Uani 1 1 d . . . . .
H6 H 1.1439 0.6935 0.6446 0.027 Uiso 1 1 calc R . . . .
C7 C 0.9931(3) 0.7351(3) 0.64476(14) 0.0181(7) Uani 1 1 d . . . . .
C8 C 0.7543(4) 0.5726(4) 0.6014(2) 0.0309(11) Uani 1 1 d . . . . .
H8A H 0.7494 0.5158 0.6208 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.7379 0.5509 0.5709 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.7040 0.6238 0.6069 0.046 Uiso 1 1 calc GR . . . .
C9 C 1.1415(5) 0.5231(4) 0.6012(2) 0.0399(14) Uani 1 1 d . . . . .
H9A H 1.1254 0.4527 0.6044 0.060 Uiso 1 1 calc GR . . . .
H9B H 1.2068 0.5398 0.6209 0.060 Uiso 1 1 calc GR . . . .
H9C H 1.1502 0.5364 0.5709 0.060 Uiso 1 1 calc GR . . . .
C10 C 1.0208(4) 0.8266(4) 0.67194(16) 0.0240(9) Uani 1 1 d . . . . .
H10A H 0.9838 0.8839 0.6572 0.036 Uiso 1 1 calc GR . . . .
H10B H 1.0969 0.8378 0.6757 0.036 Uiso 1 1 calc GR . . . .
H10C H 0.9998 0.8177 0.7007 0.036 Uiso 1 1 calc GR . . . .
C11 C 0.7104(3) 1.0208(3) 0.58982(13) 0.0172(7) Uani 1 1 d . . . . .
C12 C 0.7998(4) 1.0821(3) 0.59541(15) 0.0220(8) Uani 1 1 d . . . . .
C13 C 0.7939(4) 1.1718(4) 0.57292(16) 0.0286(10) Uani 1 1 d . . . . .
H13 H 0.8539 1.2138 0.5761 0.034 Uiso 1 1 calc R . . . .
C14 C 0.7015(5) 1.2015(4) 0.54572(17) 0.0317(11) Uani 1 1 d . . . . .
C15 C 0.6137(5) 1.1399(4) 0.54191(16) 0.0289(10) Uani 1 1 d . . . . .
H15 H 0.5505 1.1605 0.5238 0.035 Uiso 1 1 calc R . . . .
C16 C 0.6151(4) 1.0490(3) 0.56369(14) 0.0212(8) Uani 1 1 d . . . . .
C17 C 0.9010(4) 1.0541(4) 0.62447(16) 0.0264(10) Uani 1 1 d . . . . .
H17A H 0.8852 1.0237 0.6514 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.9439 1.1137 0.6318 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.9396 1.0067 0.6092 0.040 Uiso 1 1 calc GR . . . .
C18 C 0.6962(7) 1.2993(4) 0.5219(2) 0.0501(18) Uani 1 1 d . . . . .
H18A H 0.7045 1.3538 0.5432 0.075 Uiso 1 1 calc GR . . . .
H18B H 0.6278 1.3054 0.5027 0.075 Uiso 1 1 calc GR . . . .
H18C H 0.7526 1.3025 0.5043 0.075 Uiso 1 1 calc GR . . . .
C19 C 0.5169(4) 0.9876(4) 0.55957(15) 0.0251(9) Uani 1 1 d . . . . .
H19A H 0.5326 0.9192 0.5519 0.038 Uiso 1 1 calc GR . . . .
H19B H 0.4633 1.0154 0.5366 0.038 Uiso 1 1 calc GR . . . .
H19C H 0.4906 0.9879 0.5875 0.038 Uiso 1 1 calc GR . . . .
C20 C 0.5576(3) 0.7557(3) 0.64528(14) 0.0165(7) Uani 1 1 d . . . . .
H20 H 0.5806 0.7458 0.6163 0.020 Uiso 1 1 calc R . . . .
C21 C 0.5489(3) 0.6543(3) 0.66626(16) 0.0197(8) Uani 1 1 d . . . . .
C22 C 0.5662(4) 0.6415(4) 0.71163(16) 0.0236(9) Uani 1 1 d . . . . .
H22 H 0.5845 0.6967 0.7305 0.028 Uiso 1 1 calc R . . . .
C23 C 0.5563(4) 0.5467(4) 0.72914(19) 0.0313(11) Uani 1 1 d . . . . .
H23 H 0.5696 0.5376 0.7600 0.038 Uiso 1 1 calc R . . . .
C24 C 0.5274(5) 0.4664(4) 0.7020(2) 0.0395(14) Uani 1 1 d . . . . .
H24 H 0.5223 0.4022 0.7142 0.047 Uiso 1 1 calc R . . . .
C25 C 0.5058(5) 0.4795(4) 0.6569(2) 0.0419(14) Uani 1 1 d . . . . .
H25 H 0.4834 0.4248 0.6383 0.050 Uiso 1 1 calc R . . . .
C26 C 0.5171(4) 0.5733(4) 0.6389(2) 0.0334(11) Uani 1 1 d . . . . .
H26 H 0.5032 0.5821 0.6081 0.040 Uiso 1 1 calc R . . . .
C27 C 0.4514(3) 0.8087(3) 0.63765(15) 0.0196(8) Uani 1 1 d . . . . .
C28 C 0.3853(4) 0.7944(4) 0.59794(16) 0.0264(9) Uani 1 1 d . . . . .
H28 H 0.4083 0.7544 0.5761 0.032 Uiso 1 1 calc R . . . .
C29 C 0.2862(4) 0.8375(4) 0.58974(19) 0.0336(11) Uani 1 1 d . . . . .
H29 H 0.2407 0.8255 0.5628 0.040 Uiso 1 1 calc R . . . .
C30 C 0.2541(4) 0.8988(4) 0.62135(19) 0.0328(12) Uani 1 1 d . . . . .
H30 H 0.1874 0.9306 0.6155 0.039 Uiso 1 1 calc R . . . .
C31 C 0.3185(4) 0.9135(4) 0.66118(18) 0.0267(9) Uani 1 1 d . . . . .
H31 H 0.2958 0.9543 0.6828 0.032 Uiso 1 1 calc R . . . .
C32 C 0.4174(3) 0.8681(3) 0.66946(16) 0.0216(8) Uani 1 1 d . . . . .
H32 H 0.4618 0.8778 0.6969 0.026 Uiso 1 1 calc R . . . .
C33 C 0.8534(3) 0.9563(3) 0.73772(13) 0.0160(7) Uani 1 1 d . . . . .
H33 H 0.9234 0.9636 0.7281 0.019 Uiso 1 1 calc R . . . .
C34 C 0.8688(3) 0.8926(3) 0.77904(13) 0.0188(8) Uani 1 1 d . . . . .
C35 C 0.9695(4) 0.8866(4) 0.80332(15) 0.0242(9) Uani 1 1 d . . . . .
H35 H 1.0256 0.9229 0.7944 0.029 Uiso 1 1 calc R . . . .
C36 C 0.9883(4) 0.8276(4) 0.84068(17) 0.0328(11) Uani 1 1 d . . . . .
H36 H 1.0575 0.8226 0.8569 0.039 Uiso 1 1 calc R . . . .
C37 C 0.9064(5) 0.7759(4) 0.85430(17) 0.0344(12) Uani 1 1 d . . . . .
H37 H 0.9197 0.7360 0.8799 0.041 Uiso 1 1 calc R . . . .
C38 C 0.8056(5) 0.7823(4) 0.83091(17) 0.0320(11) Uani 1 1 d . . . . .
H38 H 0.7497 0.7471 0.8404 0.038 Uiso 1 1 calc R . . . .
C39 C 0.7862(4) 0.8409(4) 0.79295(15) 0.0235(9) Uani 1 1 d . . . . .
H39 H 0.7170 0.8455 0.7767 0.028 Uiso 1 1 calc R . . . .
C40 C 0.8117(3) 1.0601(3) 0.74443(14) 0.0165(7) Uani 1 1 d . U . . .
C41 C 0.8566(4) 1.1414(3) 0.72645(16) 0.0241(8) Uani 1 1 d . U . . .
H41 H 0.9140 1.1319 0.7112 0.029 Uiso 1 1 calc R . . . .
C42 C 0.8171(4) 1.2372(3) 0.7309(2) 0.0321(11) Uani 1 1 d . U . . .
H42 H 0.8468 1.2921 0.7181 0.039 Uiso 1 1 calc R . . . .
C43 C 0.7356(4) 1.2524(4) 0.75379(17) 0.0281(9) Uani 1 1 d . U . . .
H43 H 0.7087 1.3174 0.7563 0.034 Uiso 1 1 calc R . . . .
C44 C 0.6929(4) 1.1727(4) 0.77308(18) 0.0269(9) Uani 1 1 d . U . . .
H44 H 0.6382 1.1834 0.7897 0.032 Uiso 1 1 calc R . . . .
C45 C 0.7302(4) 1.0765(4) 0.76818(16) 0.0227(8) Uani 1 1 d . U . . .
H45 H 0.6999 1.0220 0.7811 0.027 Uiso 1 1 calc R . . . .
C46 C 0.7569(5) 0.7983(4) 0.46760(15) 0.0338(12) Uani 1 1 d . . . . .
H46 H 0.6825 0.7841 0.4538 0.041 Uiso 1 1 calc R . . . .
C47 C 0.8121(5) 0.7167(4) 0.48746(17) 0.0356(12) Uani 1 1 d . . . . .
H47 H 0.7694 0.6544 0.4853 0.043 Uiso 1 1 calc R . . . .
C48 C 0.9290(6) 0.6982(6) 0.4911(3) 0.059(2) Uani 1 1 d . . . . .
H48A H 0.9453 0.6332 0.5057 0.070 Uiso 1 1 calc R . . . .
H48B H 0.9459 0.6929 0.4612 0.070 Uiso 1 1 calc R . . . .
C49 C 0.9999(5) 0.7746(6) 0.5156(2) 0.0476(16) Uani 1 1 d . . . . .
H49A H 1.0324 0.8139 0.4943 0.057 Uiso 1 1 calc R . . . .
H49B H 1.0573 0.7403 0.5352 0.057 Uiso 1 1 calc R . . . .
C50 C 0.9458(4) 0.8447(4) 0.54253(16) 0.0260(9) Uani 1 1 d . . . . .
H50 H 0.9854 0.8564 0.5727 0.031 Uiso 1 1 calc R . . . .
C51 C 0.8842(4) 0.9285(4) 0.52436(17) 0.0293(10) Uani 1 1 d . . . . .
H51 H 0.8894 0.9865 0.5448 0.035 Uiso 1 1 calc R . . . .
C52 C 0.8595(8) 0.9579(6) 0.4774(2) 0.065(3) Uani 1 1 d . . . . .
H52A H 0.8137 1.0173 0.4751 0.078 Uiso 1 1 calc R . . . .
H52B H 0.9260 0.9775 0.4677 0.078 Uiso 1 1 calc R . . . .
C53 C 0.8079(8) 0.8823(6) 0.4470(2) 0.065(2) Uani 1 1 d . . . . .
H53A H 0.8610 0.8541 0.4308 0.077 Uiso 1 1 calc R . . . .
H53B H 0.7536 0.9154 0.4255 0.077 Uiso 1 1 calc R . . . .


_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
Au1 Cl1 2.2730(11) . ?
Au1 P1 2.1839(10) . ?
Au2 Cl2 2.2739(12) . ?
Au2 P2 2.1862(10) . ?
Ir Cl3 2.3741(12) . ?
Ir C1 2.020(4) . ?
Ir C46 2.237(5) . ?
Ir C47 2.198(5) . ?
Ir C50 2.131(5) . ?
Ir C51 2.117(5) . ?
P1 P2 2.4277(14) . ?
P1 N1 1.719(4) . ?
P1 N3 1.712(4) . ?
P1 N4 1.691(4) . ?
P2 N2 1.734(4) . ?
P2 N3 1.718(4) . ?
P2 N4 1.687(4) . ?
N1 C1 1.390(5) . ?
N1 C2 1.476(5) . ?
N2 C1 1.386(5) . ?
N2 C11 1.470(5) . ?
N3 C20 1.484(5) . ?
N4 C33 1.496(5) . ?
C2 C3 1.404(6) . ?
C2 C7 1.404(6) . ?
C3 C4 1.393(6) . ?
C3 C8 1.506(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(7) . ?
C5 C6 1.385(7) . ?
C5 C9 1.515(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(6) . ?
C7 C10 1.501(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.404(6) . ?
C11 C16 1.405(6) . ?
C12 C13 1.390(6) . ?
C12 C17 1.503(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(8) . ?
C14 C15 1.392(8) . ?
C14 C18 1.506(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(6) . ?
C16 C19 1.499(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.525(6) . ?
C20 C27 1.527(6) . ?
C21 C22 1.396(7) . ?
C21 C26 1.399(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(6) . ?
C27 C32 1.395(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(6) . ?
C32 H32 0.9500 . ?
C33 H33 1.0000 . ?
C33 C34 1.526(6) . ?
C33 C40 1.524(6) . ?
C34 C35 1.389(6) . ?
C34 C39 1.399(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.404(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(6) . ?
C40 C45 1.397(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.402(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.398(7) . ?
C45 H45 0.9500 . ?
C46 H46 1.0000 . ?
C46 C47 1.396(8) . ?
C46 C53 1.502(9) . ?
C47 H47 1.0000 . ?
C47 C48 1.512(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.496(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.505(8) . ?
C50 H50 1.0000 . ?
C50 C51 1.439(7) . ?
C51 H51 1.0000 . ?
C51 C52 1.489(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.468(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 177.39(4) . . ?
P2 Au2 Cl2 177.04(5) . . ?
C1 Ir Cl3 86.80(12) . . ?
C1 Ir C46 166.5(2) . . ?
C1 Ir C47 153.9(2) . . ?
C1 Ir C50 98.62(17) . . ?
C1 Ir C51 102.17(19) . . ?
C46 Ir Cl3 85.12(16) . . ?
C47 Ir Cl3 88.82(17) . . ?
C47 Ir C46 36.7(2) . . ?
C50 Ir Cl3 166.35(14) . . ?
C50 Ir C46 91.7(2) . . ?
C50 Ir C47 80.8(2) . . ?
C51 Ir Cl3 151.31(14) . . ?
C51 Ir C46 80.3(2) . . ?
C51 Ir C47 93.9(2) . . ?
C51 Ir C50 39.6(2) . . ?
Au1 P1 P2 156.77(6) . . ?
N1 P1 Au1 114.01(12) . . ?
N1 P1 P2 89.16(12) . . ?
N3 P1 Au1 123.31(13) . . ?
N3 P1 P2 45.03(12) . . ?
N3 P1 N1 101.38(17) . . ?
N4 P1 Au1 124.99(13) . . ?
N4 P1 P2 43.98(12) . . ?
N4 P1 N1 104.91(17) . . ?
N4 P1 N3 82.48(17) . . ?
Au2 P2 P1 159.68(6) . . ?
N2 P2 Au2 112.18(13) . . ?
N2 P2 P1 88.14(12) . . ?
N3 P2 Au2 126.10(13) . . ?
N3 P2 P1 44.83(12) . . ?
N3 P2 N2 101.20(17) . . ?
N4 P2 Au2 125.70(13) . . ?
N4 P2 P1 44.13(12) . . ?
N4 P2 N2 103.60(18) . . ?
N4 P2 N3 82.43(17) . . ?
C1 N1 P1 123.2(3) . . ?
C1 N1 C2 118.6(3) . . ?
C2 N1 P1 117.6(3) . . ?
C1 N2 P2 123.6(3) . . ?
C1 N2 C11 119.5(3) . . ?
C11 N2 P2 115.6(3) . . ?
P1 N3 P2 90.14(17) . . ?
C20 N3 P1 124.1(3) . . ?
C20 N3 P2 128.2(3) . . ?
P2 N4 P1 91.88(17) . . ?
C33 N4 P1 132.7(3) . . ?
C33 N4 P2 135.1(3) . . ?
N1 C1 Ir 119.9(3) . . ?
N2 C1 Ir 123.6(3) . . ?
N2 C1 N1 115.3(4) . . ?
C3 C2 N1 122.0(4) . . ?
C3 C2 C7 120.6(4) . . ?
C7 C2 N1 117.4(4) . . ?
C2 C3 C8 123.1(4) . . ?
C4 C3 C2 117.7(4) . . ?
C4 C3 C8 119.1(4) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.5(4) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C9 121.7(5) . . ?
C6 C5 C4 117.8(4) . . ?
C6 C5 C9 120.5(5) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.1(4) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C10 121.9(4) . . ?
C6 C7 C2 118.7(4) . . ?
C6 C7 C10 119.4(4) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N2 117.3(4) . . ?
C12 C11 C16 122.1(4) . . ?
C16 C11 N2 120.4(4) . . ?
C11 C12 C17 122.5(4) . . ?
C13 C12 C11 118.3(4) . . ?
C13 C12 C17 119.2(4) . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(5) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C18 120.7(5) . . ?
C15 C14 C13 118.6(4) . . ?
C15 C14 C18 120.6(5) . . ?
C14 C15 H15 118.8 . . ?
C14 C15 C16 122.4(5) . . ?
C16 C15 H15 118.8 . . ?
C11 C16 C19 122.9(4) . . ?
C15 C16 C11 117.1(4) . . ?
C15 C16 C19 120.0(4) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20 108.4 . . ?
N3 C20 C21 109.7(3) . . ?
N3 C20 C27 110.9(3) . . ?
C21 C20 H20 108.4 . . ?
C21 C20 C27 110.9(3) . . ?
C27 C20 H20 108.4 . . ?
C22 C21 C20 121.9(4) . . ?
C22 C21 C26 119.6(4) . . ?
C26 C21 C20 118.4(4) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.5(5) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(6) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.2(6) . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C20 118.3(4) . . ?
C28 C27 C32 119.2(4) . . ?
C32 C27 C20 122.5(4) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(5) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(5) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(5) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(5) . . ?
C32 C31 H31 120.2 . . ?
C27 C32 C31 120.3(5) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
N4 C33 H33 107.9 . . ?
N4 C33 C34 109.5(3) . . ?
N4 C33 C40 109.9(3) . . ?
C34 C33 H33 107.9 . . ?
C40 C33 H33 107.9 . . ?
C40 C33 C34 113.6(3) . . ?
C35 C34 C33 117.8(4) . . ?
C35 C34 C39 119.6(4) . . ?
C39 C34 C33 122.6(4) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(5) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(5) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.7(5) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 C38 120.0(5) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C33 119.1(4) . . ?
C45 C40 C33 122.0(4) . . ?
C45 C40 C41 118.9(4) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(5) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(5) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.1(5) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 C44 120.4(4) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
Ir C46 H46 114.8 . . ?
C47 C46 Ir 70.1(3) . . ?
C47 C46 H46 114.8 . . ?
C47 C46 C53 123.6(7) . . ?
C53 C46 Ir 110.3(4) . . ?
C53 C46 H46 114.8 . . ?
Ir C47 H47 113.4 . . ?
C46 C47 Ir 73.2(3) . . ?
C46 C47 H47 113.4 . . ?
C46 C47 C48 126.3(6) . . ?
C48 C47 Ir 109.8(4) . . ?
C48 C47 H47 113.4 . . ?
C47 C48 H48A 108.2 . . ?
C47 C48 H48B 108.2 . . ?
H48A C48 H48B 107.4 . . ?
C49 C48 C47 116.2(5) . . ?
C49 C48 H48A 108.2 . . ?
C49 C48 H48B 108.2 . . ?
C48 C49 H49A 108.7 . . ?
C48 C49 H49B 108.7 . . ?
C48 C49 C50 114.4(5) . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
Ir C50 H50 113.9 . . ?
C49 C50 Ir 114.5(4) . . ?
C49 C50 H50 113.9 . . ?
C51 C50 Ir 69.7(3) . . ?
C51 C50 C49 123.4(5) . . ?
C51 C50 H50 113.9 . . ?
Ir C51 H51 113.0 . . ?
C50 C51 Ir 70.7(3) . . ?
C50 C51 H51 113.0 . . ?
C50 C51 C52 127.2(6) . . ?
C52 C51 Ir 112.3(4) . . ?
C52 C51 H51 113.0 . . ?
C51 C52 H52A 108.2 . . ?
C51 C52 H52B 108.2 . . ?
H52A C52 H52B 107.4 . . ?
C53 C52 C51 116.3(6) . . ?
C53 C52 H52A 108.2 . . ?
C53 C52 H52B 108.2 . . ?
C46 C53 H53A 108.4 . . ?
C46 C53 H53B 108.4 . . ?
C52 C53 C46 115.7(5) . . ?
C52 C53 H53A 108.4 . . ?
C52 C53 H53B 108.4 . . ?
H53A C53 H53B 107.4 . . ?

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
Au1 P1 N1 C1 175.2(3) . . . . ?
Au1 P1 N1 C2 -14.1(3) . . . . ?
Au1 P1 N3 P2 153.87(9) . . . . ?
Au1 P1 N3 C20 -67.6(3) . . . . ?
Au1 P1 N4 P2 -152.87(9) . . . . ?
Au1 P1 N4 C33 21.0(5) . . . . ?
Au2 P2 N2 C1 -175.0(3) . . . . ?
Au2 P2 N2 C11 17.5(3) . . . . ?
Au2 P2 N3 P1 -155.88(9) . . . . ?
Au2 P2 N3 C20 68.4(4) . . . . ?
Au2 P2 N4 P1 156.59(9) . . . . ?
Au2 P2 N4 C33 -17.0(5) . . . . ?
Ir C46 C47 C48 -102.6(6) . . . . ?
Ir C46 C53 C52 -1.8(10) . . . . ?
Ir C47 C48 C49 -22.8(9) . . . . ?
Ir C50 C51 C52 -103.9(6) . . . . ?
Ir C51 C52 C53 -26.0(10) . . . . ?
P1 P2 N2 C1 5.0(3) . . . . ?
P1 P2 N2 C11 -162.5(3) . . . . ?
P1 P2 N3 C20 -135.7(4) . . . . ?
P1 P2 N4 C33 -173.6(5) . . . . ?
P1 N1 C1 Ir -161.3(2) . . . . ?
P1 N1 C1 N2 7.0(5) . . . . ?
P1 N1 C2 C3 97.6(4) . . . . ?
P1 N1 C2 C7 -80.9(4) . . . . ?
P1 N3 C20 C21 60.3(4) . . . . ?
P1 N3 C20 C27 -176.8(3) . . . . ?
P1 N4 C33 C34 -39.0(5) . . . . ?
P1 N4 C33 C40 -164.5(3) . . . . ?
P2 P1 N1 C1 -3.1(3) . . . . ?
P2 P1 N1 C2 167.6(3) . . . . ?
P2 P1 N3 C20 138.5(4) . . . . ?
P2 P1 N4 C33 173.9(5) . . . . ?
P2 N2 C1 Ir 159.6(2) . . . . ?
P2 N2 C1 N1 -8.2(5) . . . . ?
P2 N2 C11 C12 92.0(4) . . . . ?
P2 N2 C11 C16 -82.8(4) . . . . ?
P2 N3 C20 C21 -177.2(3) . . . . ?
P2 N3 C20 C27 -54.3(5) . . . . ?
P2 N4 C33 C34 132.4(4) . . . . ?
P2 N4 C33 C40 6.8(6) . . . . ?
N1 P1 N3 P2 -77.16(18) . . . . ?
N1 P1 N3 C20 61.4(3) . . . . ?
N1 P1 N4 P2 72.68(19) . . . . ?
N1 P1 N4 C33 -113.4(4) . . . . ?
N1 C2 C3 C4 173.4(4) . . . . ?
N1 C2 C3 C8 -10.5(7) . . . . ?
N1 C2 C7 C6 -173.4(4) . . . . ?
N1 C2 C7 C10 8.6(6) . . . . ?
N2 P2 N3 P1 75.75(18) . . . . ?
N2 P2 N3 C20 -60.0(4) . . . . ?
N2 P2 N4 P1 -72.70(19) . . . . ?
N2 P2 N4 C33 113.7(4) . . . . ?
N2 C11 C12 C13 -177.1(4) . . . . ?
N2 C11 C12 C17 3.2(7) . . . . ?
N2 C11 C16 C15 176.9(4) . . . . ?
N2 C11 C16 C19 -1.4(7) . . . . ?
N3 P1 N1 C1 40.5(4) . . . . ?
N3 P1 N1 C2 -148.7(3) . . . . ?
N3 P1 N4 P2 -27.16(17) . . . . ?
N3 P1 N4 C33 146.7(4) . . . . ?
N3 P2 N2 C1 -38.1(4) . . . . ?
N3 P2 N2 C11 154.4(3) . . . . ?
N3 P2 N4 P1 27.06(17) . . . . ?
N3 P2 N4 C33 -146.6(4) . . . . ?
N3 C20 C21 C22 31.9(5) . . . . ?
N3 C20 C21 C26 -151.6(4) . . . . ?
N3 C20 C27 C28 147.4(4) . . . . ?
N3 C20 C27 C32 -34.6(5) . . . . ?
N4 P1 N1 C1 -44.6(4) . . . . ?
N4 P1 N1 C2 126.1(3) . . . . ?
N4 P1 N3 P2 26.62(16) . . . . ?
N4 P1 N3 C20 165.2(3) . . . . ?
N4 P2 N2 C1 46.7(4) . . . . ?
N4 P2 N2 C11 -120.8(3) . . . . ?
N4 P2 N3 P1 -26.70(17) . . . . ?
N4 P2 N3 C20 -162.4(4) . . . . ?
N4 C33 C34 C35 138.8(4) . . . . ?
N4 C33 C34 C39 -41.2(5) . . . . ?
N4 C33 C40 C41 -100.9(4) . . . . ?
N4 C33 C40 C45 79.4(5) . . . . ?
C1 N1 C2 C3 -91.2(5) . . . . ?
C1 N1 C2 C7 90.3(5) . . . . ?
C1 N2 C11 C12 -76.0(5) . . . . ?
C1 N2 C11 C16 109.1(5) . . . . ?
C2 N1 C1 Ir 28.1(5) . . . . ?
C2 N1 C1 N2 -163.6(3) . . . . ?
C2 C3 C4 C5 2.2(7) . . . . ?
C3 C2 C7 C6 8.1(6) . . . . ?
C3 C2 C7 C10 -169.9(4) . . . . ?
C3 C4 C5 C6 3.7(8) . . . . ?
C3 C4 C5 C9 -177.7(5) . . . . ?
C4 C5 C6 C7 -3.8(7) . . . . ?
C5 C6 C7 C2 -2.0(7) . . . . ?
C5 C6 C7 C10 176.1(5) . . . . ?
C7 C2 C3 C4 -8.2(7) . . . . ?
C7 C2 C3 C8 168.0(5) . . . . ?
C8 C3 C4 C5 -174.1(5) . . . . ?
C9 C5 C6 C7 177.5(5) . . . . ?
C11 N2 C1 Ir -33.3(5) . . . . ?
C11 N2 C1 N1 158.9(3) . . . . ?
C11 C12 C13 C14 0.6(8) . . . . ?
C12 C11 C16 C15 2.3(7) . . . . ?
C12 C11 C16 C19 -176.0(4) . . . . ?
C12 C13 C14 C15 1.0(8) . . . . ?
C12 C13 C14 C18 179.5(6) . . . . ?
C13 C14 C15 C16 -1.0(8) . . . . ?
C14 C15 C16 C11 -0.6(7) . . . . ?
C14 C15 C16 C19 177.8(5) . . . . ?
C16 C11 C12 C13 -2.3(7) . . . . ?
C16 C11 C12 C17 177.9(4) . . . . ?
C17 C12 C13 C14 -179.6(5) . . . . ?
C18 C14 C15 C16 -179.5(5) . . . . ?
C20 C21 C22 C23 179.5(4) . . . . ?
C20 C21 C26 C25 -178.5(5) . . . . ?
C20 C27 C28 C29 177.6(4) . . . . ?
C20 C27 C32 C31 -178.7(4) . . . . ?
C21 C20 C27 C28 -90.4(5) . . . . ?
C21 C20 C27 C32 87.6(5) . . . . ?
C21 C22 C23 C24 -1.4(7) . . . . ?
C22 C21 C26 C25 -1.9(8) . . . . ?
C22 C23 C24 C25 -1.3(8) . . . . ?
C23 C24 C25 C26 2.4(9) . . . . ?
C24 C25 C26 C21 -0.8(9) . . . . ?
C26 C21 C22 C23 3.0(7) . . . . ?
C27 C20 C21 C22 -91.0(5) . . . . ?
C27 C20 C21 C26 85.5(5) . . . . ?
C27 C28 C29 C30 2.1(8) . . . . ?
C28 C27 C32 C31 -0.7(7) . . . . ?
C28 C29 C30 C31 -2.5(8) . . . . ?
C29 C30 C31 C32 1.2(8) . . . . ?
C30 C31 C32 C27 0.4(7) . . . . ?
C32 C27 C28 C29 -0.5(7) . . . . ?
C33 C34 C35 C36 -178.4(4) . . . . ?
C33 C34 C39 C38 179.0(4) . . . . ?
C33 C40 C41 C42 177.8(5) . . . . ?
C33 C40 C45 C44 -179.0(4) . . . . ?
C34 C33 C40 C41 136.0(4) . . . . ?
C34 C33 C40 C45 -43.8(5) . . . . ?
C34 C35 C36 C37 -1.2(8) . . . . ?
C35 C34 C39 C38 -0.9(7) . . . . ?
C35 C36 C37 C38 0.3(8) . . . . ?
C36 C37 C38 C39 0.4(8) . . . . ?
C37 C38 C39 C34 0.0(8) . . . . ?
C39 C34 C35 C36 1.5(7) . . . . ?
C40 C33 C34 C35 -97.9(5) . . . . ?
C40 C33 C34 C39 82.2(5) . . . . ?
C40 C41 C42 C43 1.4(8) . . . . ?
C41 C40 C45 C44 1.3(7) . . . . ?
C41 C42 C43 C44 0.8(9) . . . . ?
C42 C43 C44 C45 -2.0(8) . . . . ?
C43 C44 C45 C40 1.0(7) . . . . ?
C45 C40 C41 C42 -2.5(7) . . . . ?
C46 C47 C48 C49 60.5(9) . . . . ?
C47 C46 C53 C52 -80.8(10) . . . . ?
C47 C48 C49 C50 14.7(10) . . . . ?
C48 C49 C50 Ir 1.3(8) . . . . ?
C48 C49 C50 C51 -79.6(8) . . . . ?
C49 C50 C51 Ir 106.6(5) . . . . ?
C49 C50 C51 C52 2.7(9) . . . . ?
C50 C51 C52 C53 56.2(11) . . . . ?
C51 C52 C53 C46 18.1(13) . . . . ?
C53 C46 C47 Ir 101.7(5) . . . . ?
C53 C46 C47 C48 -0.9(9) . . . . ?

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
8 17 -5 0.0703 8.0000 16.9999 -5.0005 0.0329 0.1357 0.9893
-15 9 -6 0.0868 -14.9999 8.9999 -6.0009 0.2294 0.9626 -0.0665
-16 -9 1 0.0754 -15.9999 -8.9999 0.9999 0.1029 0.4724 -0.8848
-4 -18 6 0.0888 -4.0000 -17.9999 6.0007 -0.0824 -0.3507 -0.9103
17 -5 5 0.0856 16.9999 -5.0000 5.0008 -0.2266 -0.9363 0.3029
0 0 43 0.0177 -0.0001 0.0001 43.0005 -0.9972 -0.0511 -0.0022
0 0 -43 0.0133 0.0001 -0.0001 -43.0005 0.9972 0.0511 0.0022

_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            12.88538(9)
_cell_oxdiff_length_b            13.46387(9)
_cell_oxdiff_length_c            30.9760(2)
_cell_oxdiff_angle_alpha         89.9987(6)
_cell_oxdiff_angle_beta          99.5503(6)
_cell_oxdiff_angle_gamma         90.0287(5)
_cell_oxdiff_volume              5299.46(6)
_cell_oxdiff_measurement_reflns_used 113200
_diffrn_measurement_specimen_support 'polyimid foil'

# SQUEEZE RESULTS                                                               
# Ref.: P. v. d. Sluis, A. L. Spek, Acta Cryst. 1990, A46, 194.                 
# Note: Data are Listed for all Voids in the P1 Unit Cell                       
# i.e. Centre of Gravity, Solvent Accessible Volume,                            
# Recovered number of Electrons in the Void and                                 
# Details about the Squeezed Material                                           
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.150 0.538 0.489 11 1 ' '
2 0.149 0.962 0.989 11 1 ' '
3 0.319 0.681 0.365 26 0 ' '
4 0.319 0.819 0.865 27 0 ' '
5 0.503 1.003 0.002 143 49 n-pentane
6 0.503 0.497 0.502 143 49 n-pentane
7 0.691 0.182 0.139 24 0 ' '
8 0.691 0.318 0.639 24 0 ' '
9 0.858 0.040 0.012 11 1 ' '
10 0.858 0.460 0.512 11 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

#==end==


