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

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

data_CMA005a
_database_code_depnum_ccdc_archive 'CCDC 1039762'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_audit_creation_date             14-06-25
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'C:\Users\Jas\Desktop\CMA005a\Dat At 21:25 on'
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   13.4385(2)
_cell_length_b                   14.7888(2)
_cell_length_c                   18.0161(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.1360(11)
_cell_angle_gamma                90
_cell_volume                     3580.50(8)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C45 H44 Cl1 Ir1 N2 P2 
# Dc =      1.67 Fooo =   1808.00 Mu =     39.30 M =    902.48
# Found Formula = C45 H44 Cl1 Ir1 N2 P2 
# Dc =      1.67 FOOO =   1808.00 Mu =     39.30 M =    902.48

_chemical_formula_sum            'C45 H44 Cl1 Ir1 N2 P2'
_chemical_formula_moiety         'C45 H44 Cl1 Ir1 N2 P2'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         902.48


_cell_measurement_reflns_used    17915
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30
_cell_measurement_temperature    150

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.057
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_max          0.252

_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    3.930

# Sheldrick geometric approximatio 0.64 0.80 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.80
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            34223
_reflns_number_total             8929
_diffrn_reflns_av_R_equivalents  0.028
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8929 
# Theoretical number of reflections is about 20584 


_diffrn_reflns_theta_min         1.782
_diffrn_reflns_theta_max         29.839
_diffrn_measured_fraction_theta_max 0.868

_diffrn_reflns_theta_full        26.365
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -18
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   1.06
_oxford_diffrn_Wilson_scale      4.79

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.14
_refine_diff_density_max         0.91


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         8885
_refine_ls_number_restraints     0
_refine_ls_number_parameters     460
_oxford_refine_ls_R_factor_ref   0.0316
_refine_ls_wR_factor_ref         0.0450
_refine_ls_goodness_of_fit_ref   0.9443
_refine_ls_shift/su_max          0.0052143
_refine_ls_shift/su_mean         0.0001053


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8885
_refine_ls_R_factor_all          0.0316
_refine_ls_wR_factor_all         0.0450

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7571
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_gt          0.0400

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 57.3 68.7 33.6 6.20 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cl1 Cl 0.95022(5) 0.53321(5) 0.62372(4) 0.0206 1.0000 Uani . . . . . .
Ir1 Ir 0.936928(8) 0.376837(7) 0.660111(6) 0.0127 1.0000 Uani . . . . . .
N1 N 0.65724(18) 0.53412(17) 0.64220(14) 0.0196 1.0000 Uani . . . . . .
N2 N 0.72375(18) 0.51001(17) 0.76434(14) 0.0190 1.0000 Uani . . . . . .
P1 P 0.77166(5) 0.37436(5) 0.61211(4) 0.0142 1.0000 Uani . . . . . .
P2 P 0.91496(5) 0.43252(5) 0.78548(4) 0.0148 1.0000 Uani . . . . . .
C1 C 0.7194(2) 0.5702(2) 0.69993(16) 0.0185 1.0000 Uani . . . . . .
C2 C 0.5614(2) 0.5106(2) 0.66673(18) 0.0225 1.0000 Uani . . . . . .
C3 C 0.4821(2) 0.5063(2) 0.6182(2) 0.0305 1.0000 Uani . . . . . .
C4 C 0.3872(2) 0.4830(3) 0.6442(2) 0.0385 1.0000 Uani . . . . . .
C5 C 0.3720(2) 0.4662(3) 0.7170(3) 0.0390 1.0000 Uani . . . . . .
C6 C 0.4504(2) 0.4713(2) 0.7695(2) 0.0299 1.0000 Uani . . . . . .
C7 C 0.4369(3) 0.4504(2) 0.8456(2) 0.0362 1.0000 Uani . . . . . .
C8 C 0.5158(3) 0.4510(2) 0.8930(2) 0.0359 1.0000 Uani . . . . . .
C9 C 0.6128(3) 0.4726(2) 0.86828(19) 0.0273 1.0000 Uani . . . . . .
C10 C 0.6304(2) 0.4925(2) 0.79517(18) 0.0204 1.0000 Uani . . . . . .
C11 C 0.5476(2) 0.4939(2) 0.74393(19) 0.0227 1.0000 Uani . . . . . .
C21 C 0.7054(2) 0.4823(2) 0.58446(16) 0.0188 1.0000 Uani . . . . . .
C22 C 0.8140(2) 0.5174(2) 0.80771(17) 0.0200 1.0000 Uani . . . . . .
C31 C 0.7707(2) 0.3225(2) 0.51968(15) 0.0177 1.0000 Uani . . . . . .
C32 C 0.7319(2) 0.2371(2) 0.50495(18) 0.0242 1.0000 Uani . . . . . .
C33 C 0.7396(2) 0.1998(3) 0.4338(2) 0.0305 1.0000 Uani . . . . . .
C34 C 0.7832(3) 0.2485(3) 0.37739(18) 0.0311 1.0000 Uani . . . . . .
C35 C 0.8214(3) 0.3333(3) 0.39146(19) 0.0348 1.0000 Uani . . . . . .
C36 C 0.8167(2) 0.3695(3) 0.46247(17) 0.0280 1.0000 Uani . . . . . .
C41 C 0.6719(2) 0.31446(19) 0.66062(16) 0.0166 1.0000 Uani . . . . . .
C42 C 0.6883(2) 0.2850(2) 0.73263(16) 0.0188 1.0000 Uani . . . . . .
C43 C 0.6113(3) 0.2479(2) 0.77404(19) 0.0256 1.0000 Uani . . . . . .
C44 C 0.5178(2) 0.2384(2) 0.7428(2) 0.0276 1.0000 Uani . . . . . .
C45 C 0.5008(2) 0.2659(2) 0.6702(2) 0.0271 1.0000 Uani . . . . . .
C46 C 0.5774(2) 0.3037(2) 0.62937(18) 0.0233 1.0000 Uani . . . . . .
C51 C 1.0187(2) 0.4979(2) 0.82611(16) 0.0193 1.0000 Uani . . . . . .
C52 C 1.0134(3) 0.5274(2) 0.89986(18) 0.0302 1.0000 Uani . . . . . .
C53 C 1.0910(3) 0.5766(3) 0.93114(19) 0.0339 1.0000 Uani . . . . . .
C54 C 1.1744(3) 0.5973(2) 0.88988(19) 0.0290 1.0000 Uani . . . . . .
C55 C 1.1785(2) 0.5713(2) 0.8168(2) 0.0304 1.0000 Uani . . . . . .
C56 C 1.1009(2) 0.5220(2) 0.78484(18) 0.0248 1.0000 Uani . . . . . .
C61 C 0.9020(2) 0.34769(19) 0.85937(15) 0.0188 1.0000 Uani . . . . . .
C62 C 0.9880(2) 0.3029(2) 0.88360(18) 0.0253 1.0000 Uani . . . . . .
C63 C 0.9822(3) 0.2335(2) 0.93510(19) 0.0286 1.0000 Uani . . . . . .
C64 C 0.8917(3) 0.2078(2) 0.96452(18) 0.0281 1.0000 Uani . . . . . .
C65 C 0.8057(3) 0.2513(2) 0.94138(17) 0.0256 1.0000 Uani . . . . . .
C66 C 0.8110(2) 0.3210(2) 0.88906(16) 0.0195 1.0000 Uani . . . . . .
C71 C 1.0374(2) 0.3511(2) 0.57079(18) 0.0264 1.0000 Uani . . . . . .
C72 C 1.0924(2) 0.3709(2) 0.63710(17) 0.0238 1.0000 Uani . . . . . .
C73 C 1.1485(3) 0.3014(3) 0.6819(3) 0.0486 1.0000 Uani . . . . . .
C74 C 1.0859(2) 0.2276(2) 0.7118(2) 0.0298 1.0000 Uani . . . . . .
C75 C 0.9743(2) 0.24731(19) 0.70876(17) 0.0195 1.0000 Uani . . . . . .
C76 C 0.9188(2) 0.23114(19) 0.64411(16) 0.0174 1.0000 Uani . . . . . .
C77 C 0.9650(2) 0.1943(2) 0.57338(18) 0.0244 1.0000 Uani . . . . . .
C78 C 1.0374(4) 0.2568(3) 0.5380(2) 0.0485 1.0000 Uani . . . . . .
H11 H 0.6918 0.6280 0.7157 0.0217 1.0000 Uiso R . . . . .
H12 H 0.7864 0.5801 0.6805 0.0216 1.0000 Uiso R . . . . .
H31 H 0.4912 0.5188 0.5690 0.0365 1.0000 Uiso R . . . . .
H41 H 0.3344 0.4797 0.6114 0.0460 1.0000 Uiso R . . . . .
H51 H 0.3091 0.4502 0.7334 0.0469 1.0000 Uiso R . . . . .
H71 H 0.3735 0.4360 0.8634 0.0425 1.0000 Uiso R . . . . .
H81 H 0.5065 0.4369 0.9423 0.0428 1.0000 Uiso R . . . . .
H91 H 0.6649 0.4728 0.9029 0.0324 1.0000 Uiso R . . . . .
H211 H 0.7552 0.5201 0.5607 0.0227 1.0000 Uiso R . . . . .
H212 H 0.6559 0.4656 0.5484 0.0231 1.0000 Uiso R . . . . .
H221 H 0.7975 0.5112 0.8599 0.0244 1.0000 Uiso R . . . . .
H222 H 0.8412 0.5770 0.7999 0.0240 1.0000 Uiso R . . . . .
H321 H 0.7022 0.2046 0.5433 0.0292 1.0000 Uiso R . . . . .
H331 H 0.7149 0.1426 0.4253 0.0371 1.0000 Uiso R . . . . .
H341 H 0.7872 0.2244 0.3300 0.0370 1.0000 Uiso R . . . . .
H351 H 0.8522 0.3657 0.3531 0.0423 1.0000 Uiso R . . . . .
H361 H 0.8438 0.4256 0.4715 0.0341 1.0000 Uiso R . . . . .
H421 H 0.7511 0.2902 0.7535 0.0225 1.0000 Uiso R . . . . .
H431 H 0.6236 0.2291 0.8225 0.0307 1.0000 Uiso R . . . . .
H441 H 0.4667 0.2131 0.7702 0.0333 1.0000 Uiso R . . . . .
H451 H 0.4377 0.2604 0.6492 0.0332 1.0000 Uiso R . . . . .
H461 H 0.5653 0.3223 0.5806 0.0274 1.0000 Uiso R . . . . .
H521 H 0.9587 0.5134 0.9286 0.0363 1.0000 Uiso R . . . . .
H531 H 1.0870 0.5948 0.9803 0.0410 1.0000 Uiso R . . . . .
H541 H 1.2268 0.6286 0.9116 0.0350 1.0000 Uiso R . . . . .
H551 H 1.2334 0.5871 0.7884 0.0370 1.0000 Uiso R . . . . .
H561 H 1.1040 0.5048 0.7363 0.0297 1.0000 Uiso R . . . . .
H621 H 1.0502 0.3200 0.8653 0.0300 1.0000 Uiso R . . . . .
H631 H 1.0396 0.2034 0.9491 0.0342 1.0000 Uiso R . . . . .
H641 H 0.8887 0.1612 0.9993 0.0340 1.0000 Uiso R . . . . .
H651 H 0.7448 0.2340 0.9603 0.0311 1.0000 Uiso R . . . . .
H661 H 0.7532 0.3500 0.8740 0.0231 1.0000 Uiso R . . . . .
H711 H 1.0377 0.3995 0.5347 0.0316 1.0000 Uiso R . . . . .
H721 H 1.1237 0.4293 0.6369 0.0282 1.0000 Uiso R . . . . .
H731 H 1.1765 0.3315 0.7249 0.0594 1.0000 Uiso R . . . . .
H732 H 1.2011 0.2786 0.6528 0.0584 1.0000 Uiso R . . . . .
H741 H 1.1038 0.2137 0.7616 0.0365 1.0000 Uiso R . . . . .
H742 H 1.0986 0.1746 0.6809 0.0369 1.0000 Uiso R . . . . .
H751 H 0.9391 0.2352 0.7541 0.0227 1.0000 Uiso R . . . . .
H761 H 0.8501 0.2104 0.6537 0.0209 1.0000 Uiso R . . . . .
H771 H 0.9996 0.1397 0.5858 0.0302 1.0000 Uiso R . . . . .
H772 H 0.9129 0.1799 0.5388 0.0301 1.0000 Uiso R . . . . .
H781 H 1.1038 0.2316 0.5441 0.0591 1.0000 Uiso R . . . . .
H782 H 1.0231 0.2619 0.4863 0.0583 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.46397(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 . Ir1 . 2.4105(7) yes
Ir1 . P1 . 2.3817(7) yes
Ir1 . P2 . 2.4228(7) yes
Ir1 . C71 . 2.137(3) yes
Ir1 . C72 . 2.132(3) yes
Ir1 . C75 . 2.165(3) yes
Ir1 . C76 . 2.187(3) yes
N1 . C1 . 1.436(4) yes
N1 . C2 . 1.406(4) yes
N1 . C21 . 1.446(4) yes
N2 . C1 . 1.464(4) yes
N2 . C10 . 1.397(4) yes
N2 . C22 . 1.445(4) yes
P1 . C21 . 1.894(3) yes
P1 . C31 . 1.834(3) yes
P1 . C41 . 1.831(3) yes
P2 . C22 . 1.892(3) yes
P2 . C51 . 1.846(3) yes
P2 . C61 . 1.838(3) yes
C1 . H11 . 0.975 no
C1 . H12 . 0.978 no
C2 . C3 . 1.378(4) yes
C2 . C11 . 1.425(5) yes
C3 . C4 . 1.402(5) yes
C3 . H31 . 0.915 no
C4 . C5 . 1.351(6) yes
C4 . H41 . 0.924 no
C5 . C6 . 1.415(5) yes
C5 . H51 . 0.927 no
C6 . C7 . 1.419(5) yes
C6 . C11 . 1.426(4) yes
C7 . C8 . 1.360(6) yes
C7 . H71 . 0.935 no
C8 . C9 . 1.415(5) yes
C8 . H81 . 0.922 no
C9 . C10 . 1.371(4) yes
C9 . H91 . 0.936 no
C10 . C11 . 1.444(4) yes
C21 . H211 . 0.971 no
C21 . H212 . 0.962 no
C22 . H221 . 0.971 no
C22 . H222 . 0.965 no
C31 . C32 . 1.391(4) yes
C31 . C36 . 1.390(4) yes
C32 . C33 . 1.399(4) yes
C32 . H321 . 0.932 no
C33 . C34 . 1.378(5) yes
C33 . H331 . 0.922 no
C34 . C35 . 1.379(5) yes
C34 . H341 . 0.927 no
C35 . C36 . 1.388(4) yes
C35 . H351 . 0.937 no
C36 . H361 . 0.921 no
C41 . C42 . 1.386(4) yes
C41 . C46 . 1.397(4) yes
C42 . C43 . 1.390(4) yes
C42 . H421 . 0.927 no
C43 . C44 . 1.383(5) yes
C43 . H431 . 0.931 no
C44 . C45 . 1.388(5) yes
C44 . H441 . 0.926 no
C45 . C46 . 1.384(4) yes
C45 . H451 . 0.931 no
C46 . H461 . 0.935 no
C51 . C52 . 1.401(4) yes
C51 . C56 . 1.380(4) yes
C52 . C53 . 1.389(5) yes
C52 . H521 . 0.924 no
C53 . C54 . 1.381(5) yes
C53 . H531 . 0.928 no
C54 . C55 . 1.372(5) yes
C54 . H541 . 0.928 no
C55 . C56 . 1.396(4) yes
C55 . H551 . 0.929 no
C56 . H561 . 0.912 no
C61 . C62 . 1.401(4) yes
C61 . C66 . 1.393(4) yes
C62 . C63 . 1.386(4) yes
C62 . H621 . 0.935 no
C63 . C64 . 1.381(5) yes
C63 . H631 . 0.925 no
C64 . C65 . 1.386(5) yes
C64 . H641 . 0.932 no
C65 . C66 . 1.398(4) yes
C65 . H651 . 0.923 no
C66 . H661 . 0.927 no
C71 . C72 . 1.433(4) yes
C71 . C78 . 1.515(5) yes
C71 . H711 . 0.966 no
C72 . C73 . 1.510(5) yes
C72 . H721 . 0.961 no
C73 . C74 . 1.480(5) yes
C73 . H731 . 0.968 no
C73 . H732 . 0.943 no
C74 . C75 . 1.529(4) yes
C74 . H741 . 0.950 no
C74 . H742 . 0.976 no
C75 . C76 . 1.402(4) yes
C75 . H751 . 0.962 no
C76 . C77 . 1.519(4) yes
C76 . H761 . 0.989 no
C77 . C78 . 1.488(5) yes
C77 . H771 . 0.957 no
C77 . H772 . 0.960 no
C78 . H781 . 0.973 no
C78 . H782 . 0.953 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Ir1 . P1 . 89.18(3) yes
Cl1 . Ir1 . P2 . 86.37(3) yes
P1 . Ir1 . P2 . 103.19(2) yes
Cl1 . Ir1 . C71 . 85.33(9) yes
P1 . Ir1 . C71 . 108.31(10) yes
P2 . Ir1 . C71 . 147.25(9) yes
Cl1 . Ir1 . C72 . 85.01(9) yes
P1 . Ir1 . C72 . 147.34(9) yes
P2 . Ir1 . C72 . 108.46(9) yes
C71 . Ir1 . C72 . 39.24(12) yes
Cl1 . Ir1 . C75 . 160.32(8) yes
P1 . Ir1 . C75 . 110.41(8) yes
P2 . Ir1 . C75 . 87.25(8) yes
C71 . Ir1 . C75 . 90.06(12) yes
C72 . Ir1 . C75 . 79.40(12) yes
Cl1 . Ir1 . C76 . 156.57(8) yes
P1 . Ir1 . C76 . 80.42(8) yes
P2 . Ir1 . C76 . 116.35(8) yes
C71 . Ir1 . C76 . 78.22(12) yes
C72 . Ir1 . C76 . 92.46(12) yes
C75 . Ir1 . C76 . 37.58(11) yes
C1 . N1 . C2 . 113.4(2) yes
C1 . N1 . C21 . 117.2(2) yes
C2 . N1 . C21 . 120.5(3) yes
C1 . N2 . C10 . 113.2(2) yes
C1 . N2 . C22 . 114.5(2) yes
C10 . N2 . C22 . 123.5(3) yes
Ir1 . P1 . C21 . 121.31(10) yes
Ir1 . P1 . C31 . 109.92(9) yes
C21 . P1 . C31 . 96.41(13) yes
Ir1 . P1 . C41 . 121.16(10) yes
C21 . P1 . C41 . 100.91(13) yes
C31 . P1 . C41 . 103.15(13) yes
Ir1 . P2 . C22 . 120.79(10) yes
Ir1 . P2 . C51 . 117.00(10) yes
C22 . P2 . C51 . 96.33(14) yes
Ir1 . P2 . C61 . 117.08(9) yes
C22 . P2 . C61 . 103.30(14) yes
C51 . P2 . C61 . 98.23(13) yes
N2 . C1 . N1 . 111.7(2) yes
N2 . C1 . H11 . 108.5 no
N1 . C1 . H11 . 108.4 no
N2 . C1 . H12 . 109.8 no
N1 . C1 . H12 . 109.3 no
H11 . C1 . H12 . 109.0 no
N1 . C2 . C3 . 121.3(3) yes
N1 . C2 . C11 . 118.1(3) yes
C3 . C2 . C11 . 120.6(3) yes
C2 . C3 . C4 . 120.1(4) yes
C2 . C3 . H31 . 120.0 no
C4 . C3 . H31 . 119.8 no
C3 . C4 . C5 . 120.6(4) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 119.5 no
C4 . C5 . C6 . 121.6(3) yes
C4 . C5 . H51 . 119.7 no
C6 . C5 . H51 . 118.6 no
C5 . C6 . C7 . 122.5(3) yes
C5 . C6 . C11 . 118.6(3) yes
C7 . C6 . C11 . 118.9(3) yes
C6 . C7 . C8 . 120.3(3) yes
C6 . C7 . H71 . 120.0 no
C8 . C7 . H71 . 119.8 no
C7 . C8 . C9 . 121.5(3) yes
C7 . C8 . H81 . 119.7 no
C9 . C8 . H81 . 118.8 no
C8 . C9 . C10 . 120.8(3) yes
C8 . C9 . H91 . 118.6 no
C10 . C9 . H91 . 120.6 no
N2 . C10 . C9 . 125.4(3) yes
N2 . C10 . C11 . 115.7(3) yes
C9 . C10 . C11 . 118.9(3) yes
C10 . C11 . C6 . 119.7(3) yes
C10 . C11 . C2 . 121.6(3) yes
C6 . C11 . C2 . 118.5(3) yes
P1 . C21 . N1 . 117.9(2) yes
P1 . C21 . H211 . 106.1 no
N1 . C21 . H211 . 108.8 no
P1 . C21 . H212 . 106.6 no
N1 . C21 . H212 . 108.2 no
H211 . C21 . H212 . 109.0 no
P2 . C22 . N2 . 115.9(2) yes
P2 . C22 . H221 . 107.9 no
N2 . C22 . H221 . 108.9 no
P2 . C22 . H222 . 107.6 no
N2 . C22 . H222 . 107.9 no
H221 . C22 . H222 . 108.3 no
P1 . C31 . C32 . 123.7(2) yes
P1 . C31 . C36 . 117.5(2) yes
C32 . C31 . C36 . 118.7(3) yes
C31 . C32 . C33 . 120.3(3) yes
C31 . C32 . H321 . 119.3 no
C33 . C32 . H321 . 120.5 no
C32 . C33 . C34 . 120.1(3) yes
C32 . C33 . H331 . 119.1 no
C34 . C33 . H331 . 120.7 no
C33 . C34 . C35 . 119.9(3) yes
C33 . C34 . H341 . 120.3 no
C35 . C34 . H341 . 119.8 no
C34 . C35 . C36 . 120.1(3) yes
C34 . C35 . H351 . 119.6 no
C36 . C35 . H351 . 120.2 no
C31 . C36 . C35 . 120.8(3) yes
C31 . C36 . H361 . 119.7 no
C35 . C36 . H361 . 119.5 no
P1 . C41 . C42 . 119.0(2) yes
P1 . C41 . C46 . 121.9(2) yes
C42 . C41 . C46 . 118.9(3) yes
C41 . C42 . C43 . 120.7(3) yes
C41 . C42 . H421 . 119.7 no
C43 . C42 . H421 . 119.6 no
C42 . C43 . C44 . 119.9(3) yes
C42 . C43 . H431 . 119.3 no
C44 . C43 . H431 . 120.8 no
C43 . C44 . C45 . 120.1(3) yes
C43 . C44 . H441 . 119.9 no
C45 . C44 . H441 . 120.1 no
C44 . C45 . C46 . 119.9(3) yes
C44 . C45 . H451 . 120.3 no
C46 . C45 . H451 . 119.8 no
C41 . C46 . C45 . 120.6(3) yes
C41 . C46 . H461 . 120.1 no
C45 . C46 . H461 . 119.4 no
P2 . C51 . C52 . 120.0(2) yes
P2 . C51 . C56 . 121.8(2) yes
C52 . C51 . C56 . 118.2(3) yes
C51 . C52 . C53 . 120.6(3) yes
C51 . C52 . H521 . 120.3 no
C53 . C52 . H521 . 119.1 no
C52 . C53 . C54 . 120.5(3) yes
C52 . C53 . H531 . 119.7 no
C54 . C53 . H531 . 119.8 no
C53 . C54 . C55 . 119.3(3) yes
C53 . C54 . H541 . 120.0 no
C55 . C54 . H541 . 120.7 no
C54 . C55 . C56 . 120.7(3) yes
C54 . C55 . H551 . 119.5 no
C56 . C55 . H551 . 119.8 no
C55 . C56 . C51 . 120.7(3) yes
C55 . C56 . H561 . 120.5 no
C51 . C56 . H561 . 118.8 no
P2 . C61 . C62 . 118.0(2) yes
P2 . C61 . C66 . 123.8(2) yes
C62 . C61 . C66 . 118.1(3) yes
C61 . C62 . C63 . 120.8(3) yes
C61 . C62 . H621 . 119.9 no
C63 . C62 . H621 . 119.3 no
C62 . C63 . C64 . 120.8(3) yes
C62 . C63 . H631 . 119.4 no
C64 . C63 . H631 . 119.8 no
C63 . C64 . C65 . 119.4(3) yes
C63 . C64 . H641 . 120.0 no
C65 . C64 . H641 . 120.6 no
C64 . C65 . C66 . 120.1(3) yes
C64 . C65 . H651 . 119.9 no
C66 . C65 . H651 . 119.9 no
C65 . C66 . C61 . 120.9(3) yes
C65 . C66 . H661 . 119.6 no
C61 . C66 . H661 . 119.5 no
Ir1 . C71 . C72 . 70.21(16) yes
Ir1 . C71 . C78 . 117.3(2) yes
C72 . C71 . C78 . 120.9(3) yes
Ir1 . C71 . H711 . 112.2 no
C72 . C71 . H711 . 114.0 no
C78 . C71 . H711 . 114.7 no
Ir1 . C72 . C71 . 70.56(16) yes
Ir1 . C72 . C73 . 114.4(2) yes
C71 . C72 . C73 . 124.3(3) yes
Ir1 . C72 . H721 . 113.1 no
C71 . C72 . H721 . 113.9 no
C73 . C72 . H721 . 113.4 no
C72 . C73 . C74 . 114.4(3) yes
C72 . C73 . H731 . 107.8 no
C74 . C73 . H731 . 105.6 no
C72 . C73 . H732 . 108.7 no
C74 . C73 . H732 . 111.5 no
H731 . C73 . H732 . 108.6 no
C73 . C74 . C75 . 113.9(3) yes
C73 . C74 . H741 . 111.1 no
C75 . C74 . H741 . 108.7 no
C73 . C74 . H742 . 106.5 no
C75 . C74 . H742 . 107.7 no
H741 . C74 . H742 . 108.7 no
C74 . C75 . Ir1 . 114.2(2) yes
C74 . C75 . C76 . 121.2(3) yes
Ir1 . C75 . C76 . 72.07(17) yes
C74 . C75 . H751 . 114.8 no
Ir1 . C75 . H751 . 113.2 no
C76 . C75 . H751 . 114.3 no
Ir1 . C76 . C75 . 70.35(16) yes
Ir1 . C76 . C77 . 114.7(2) yes
C75 . C76 . C77 . 122.7(3) yes
Ir1 . C76 . H761 . 112.7 no
C75 . C76 . H761 . 113.8 no
C77 . C76 . H761 . 114.7 no
C76 . C77 . C78 . 113.9(3) yes
C76 . C77 . H771 . 107.8 no
C78 . C77 . H771 . 107.8 no
C76 . C77 . H772 . 109.0 no
C78 . C77 . H772 . 109.7 no
H771 . C77 . H772 . 108.5 no
C71 . C78 . C77 . 113.8(3) yes
C71 . C78 . H781 . 108.1 no
C77 . C78 . H781 . 108.3 no
C71 . C78 . H782 . 108.0 no
C77 . C78 . H782 . 109.6 no
H781 . C78 . H782 . 108.9 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C75 . H751 . C61 . 127.00 0.962 2.573 3.244(5) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 25/06/14 at 22:45:44
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   1,X'S) H   (  11,X'S) H   (  12,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  21,X'S) H   ( 212,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  73,X'S) H   ( 732,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 742,X'S) H   ( 741,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) H   ( 772,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) H   ( 782,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 25/06/14 at 22:45:44
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
16 4 12 x .
18 1 7 x .
-11 13 10 x .
1 1 25 x .
2 1 25 x .
-12 13 11 x .
4 20 2 x .
0 4 0 x .
14 13 5 x .
-16 10 5 x .
6 9 21 x .
3 14 18 x .
17 8 3 x .

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/hexane'
####################################################################### 
# 
# 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_CMA001
_database_code_depnum_ccdc_archive 'CCDC 1039832'
_audit_update_record             
;
2017-10-11 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_audit_creation_date             14-03-15
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 'CMA001 At 12:50 on 15/ 3'
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
#  

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   15.2362(2)
_cell_length_b                   23.9600(3)
_cell_length_c                   15.33320(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.8919(6)
_cell_angle_gamma                90
_cell_volume                     5594.48(11)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z
-x+1/2,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Rh -1.1178 0.9187 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C58 H63 Cl7 N2 P2 Rh2 
# Dc =      1.55 Fooo =   2656.00 Mu =     10.22 M =   1304.08
# Found Formula = C58 H63 Cl7 N2 P2 Rh2 
# Dc =      1.55 FOOO =   2656.00 Mu =     10.22 M =   1304.08

_chemical_formula_sum            'C58 H63 Cl7 N2 P2 Rh2'
_chemical_formula_moiety         'C57 H62 Cl4 N2 P2 Rh2, C1 H1 Cl3'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         1304.08


_cell_measurement_reflns_used    184256
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27
_cell_measurement_temperature    200

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_max          0.250

_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2656
_exptl_absorpt_coefficient_mu    1.022

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.160
-1 0 0 0.100
0 1 0 0.140
0 -1 0 0.110
0 0 1 0.090
0 0 -1 0.030
5 -6 0 0.123
-3 -4 0 0.047
2 3 0 0.157
-1 2 0 0.119
10 13 9 0.150
-5 -6 -7 0.020
-2 5 -1 0.097


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            115477
_reflns_number_total             12798
_diffrn_reflns_av_R_equivalents  0.049
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 12798 
# Theoretical number of reflections is about 25636 


_diffrn_reflns_theta_min         2.562
_diffrn_reflns_theta_max         27.474
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        27.474
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -19
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              31
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   3.25
_oxford_diffrn_Wilson_scale      34.90

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.51
_refine_diff_density_max         1.57


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         12795
_refine_ls_number_restraints     0
_refine_ls_number_parameters     640
_oxford_refine_ls_R_factor_ref   0.0698
_refine_ls_wR_factor_ref         0.1438
_refine_ls_goodness_of_fit_ref   0.9789
_refine_ls_shift/su_max          0.0044362
_refine_ls_shift/su_mean         0.0001437


# The values computed from all data 
_oxford_reflns_number_all        12795
_refine_ls_R_factor_all          0.0698
_refine_ls_wR_factor_all         0.1438

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9781
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_gt          0.1277

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² +15.27P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cl1 Cl 0.10232(8) 0.65893(6) 0.41144(7) 0.0555 1.0000 Uani . . . . . .
Cl2 Cl 0.05775(8) 0.75441(5) 0.25383(8) 0.0518 1.0000 Uani . . . . . .
Cl3 Cl 0.25361(9) 0.41567(6) 0.37139(9) 0.0645 1.0000 Uani . . . . . .
Cl4 Cl 0.22127(9) 0.30770(6) 0.22526(11) 0.0731 1.0000 Uani . . . . . .
Cl101 Cl 0.30614(17) 0.57294(12) 0.44846(18) 0.1298 1.0000 Uani . . . . . .
Cl102 Cl 0.34074(16) 0.50167(10) 0.59949(17) 0.1157 1.0000 Uani . . . . . .
Cl103 Cl 0.1786(2) 0.55667(13) 0.5752(2) 0.1804 1.0000 Uani . . . . . .
N1 N 0.1819(2) 0.58311(14) 0.1475(2) 0.0387 1.0000 Uani . . . . . .
N2 N 0.2408(2) 0.49376(14) 0.1166(2) 0.0397 1.0000 Uani . . . . . .
P1 P 0.02609(6) 0.61712(4) 0.22182(6) 0.0327 1.0000 Uani . . . . . .
P2 P 0.35682(7) 0.40758(4) 0.18686(7) 0.0362 1.0000 Uani . . . . . .
Rh1 Rh -0.02411(2) 0.681037(13) 0.32117(2) 0.0366 1.0000 Uani . . . . . .
Rh2 Rh 0.34447(2) 0.346872(14) 0.30429(2) 0.0402 1.0000 Uani . . . . . .
C1 C 0.2384(3) 0.53830(18) 0.1798(3) 0.0411 1.0000 Uani . . . . . .
C2 C 0.2052(3) 0.60462(18) 0.0668(3) 0.0393 1.0000 Uani . . . . . .
C3 C 0.1883(3) 0.65856(19) 0.0397(3) 0.0480 1.0000 Uani . . . . . .
C4 C 0.2101(4) 0.6759(2) -0.0442(3) 0.0549 1.0000 Uani . . . . . .
C5 C 0.2460(3) 0.6403(2) -0.1016(3) 0.0544 1.0000 Uani . . . . . .
C6 C 0.2624(3) 0.5841(2) -0.0785(3) 0.0456 1.0000 Uani . . . . . .
C7 C 0.2921(3) 0.5442(2) -0.1385(3) 0.0518 1.0000 Uani . . . . . .
C8 C 0.3007(3) 0.4902(2) -0.1158(3) 0.0500 1.0000 Uani . . . . . .
C9 C 0.2829(3) 0.47116(19) -0.0316(3) 0.0460 1.0000 Uani . . . . . .
C10 C 0.2572(3) 0.50872(17) 0.0312(3) 0.0378 1.0000 Uani . . . . . .
C11 C 0.2434(2) 0.56598(17) 0.0079(3) 0.0368 1.0000 Uani . . . . . .
C21 C 0.1478(3) 0.61995(18) 0.2138(3) 0.0383 1.0000 Uani . . . . . .
C22 C 0.2457(3) 0.43656(17) 0.1478(3) 0.0402 1.0000 Uani . . . . . .
C31 C 0.0058(3) 0.54420(17) 0.2505(3) 0.0371 1.0000 Uani . . . . . .
C32 C 0.0546(3) 0.5213(2) 0.3195(3) 0.0484 1.0000 Uani . . . . . .
C33 C 0.0428(4) 0.4661(2) 0.3425(4) 0.0645 1.0000 Uani . . . . . .
C34 C -0.0188(4) 0.4337(2) 0.2987(4) 0.0710 1.0000 Uani . . . . . .
C35 C -0.0710(4) 0.4572(2) 0.2334(4) 0.0618 1.0000 Uani . . . . . .
C36 C -0.0591(3) 0.51211(18) 0.2090(3) 0.0450 1.0000 Uani . . . . . .
C41 C -0.0135(3) 0.62386(17) 0.1090(3) 0.0371 1.0000 Uani . . . . . .
C42 C -0.0014(3) 0.58236(19) 0.0478(3) 0.0449 1.0000 Uani . . . . . .
C43 C -0.0270(3) 0.5911(2) -0.0392(3) 0.0542 1.0000 Uani . . . . . .
C44 C -0.0633(4) 0.6411(2) -0.0648(3) 0.0589 1.0000 Uani . . . . . .
C45 C -0.0767(4) 0.6820(2) -0.0052(4) 0.0582 1.0000 Uani . . . . . .
C46 C -0.0518(3) 0.67409(18) 0.0825(3) 0.0460 1.0000 Uani . . . . . .
C51 C 0.4218(3) 0.47093(17) 0.2041(3) 0.0388 1.0000 Uani . . . . . .
C52 C 0.4325(3) 0.4916(2) 0.2885(3) 0.0511 1.0000 Uani . . . . . .
C53 C 0.4737(4) 0.5433(2) 0.3022(4) 0.0624 1.0000 Uani . . . . . .
C54 C 0.5029(4) 0.5737(2) 0.2335(4) 0.0623 1.0000 Uani . . . . . .
C55 C 0.4527(3) 0.50194(18) 0.1353(3) 0.0440 1.0000 Uani . . . . . .
C56 C 0.4927(3) 0.5525(2) 0.1509(4) 0.0578 1.0000 Uani . . . . . .
C61 C 0.4049(3) 0.37261(17) 0.0941(3) 0.0424 1.0000 Uani . . . . . .
C62 C 0.4942(3) 0.3775(2) 0.0772(3) 0.0478 1.0000 Uani . . . . . .
C63 C 0.5305(4) 0.3478(2) 0.0096(3) 0.0587 1.0000 Uani . . . . . .
C64 C 0.4785(5) 0.3150(2) -0.0431(4) 0.0664 1.0000 Uani . . . . . .
C65 C 0.3902(5) 0.3094(2) -0.0277(4) 0.0651 1.0000 Uani . . . . . .
C66 C 0.3534(4) 0.33711(19) 0.0420(3) 0.0549 1.0000 Uani . . . . . .
C70 C -0.1538(3) 0.7180(2) 0.3035(4) 0.0595 1.0000 Uani . . . . . .
C71 C -0.1168(3) 0.7368(2) 0.3874(4) 0.0627 1.0000 Uani . . . . . .
C72 C -0.1033(3) 0.6905(3) 0.4399(3) 0.0600 1.0000 Uani . . . . . .
C73 C -0.1264(3) 0.6417(2) 0.3908(3) 0.0520 1.0000 Uani . . . . . .
C74 C -0.1625(3) 0.6596(2) 0.3084(3) 0.0502 1.0000 Uani . . . . . .
C75 C -0.1868(5) 0.7555(4) 0.2316(6) 0.1106 1.0000 Uani . . . . . .
C76 C -0.1026(6) 0.7966(3) 0.4132(7) 0.1127 1.0000 Uani . . . . . .
C77 C -0.0687(5) 0.6885(3) 0.5348(4) 0.0861 1.0000 Uani . . . . . .
C78 C -0.1247(4) 0.5829(3) 0.4257(4) 0.0779 1.0000 Uani . . . . . .
C79 C -0.2103(3) 0.6232(3) 0.2430(4) 0.0776 1.0000 Uani . . . . . .
C80 C 0.4396(3) 0.28019(19) 0.2992(3) 0.0483 1.0000 Uani . . . . . .
C81 C 0.3767(3) 0.2643(2) 0.3628(3) 0.0564 1.0000 Uani . . . . . .
C82 C 0.3780(3) 0.3043(2) 0.4297(3) 0.0522 1.0000 Uani . . . . . .
C83 C 0.4421(3) 0.3461(2) 0.4089(3) 0.0486 1.0000 Uani . . . . . .
C84 C 0.4829(3) 0.3293(2) 0.3305(3) 0.0457 1.0000 Uani . . . . . .
C85 C 0.4654(5) 0.2467(2) 0.2220(4) 0.0743 1.0000 Uani . . . . . .
C86 C 0.3217(5) 0.2126(3) 0.3575(5) 0.0833 1.0000 Uani . . . . . .
C87 C 0.3254(4) 0.3039(3) 0.5092(4) 0.0823 1.0000 Uani . . . . . .
C88 C 0.4667(5) 0.3943(3) 0.4669(4) 0.0783 1.0000 Uani . . . . . .
C89 C 0.5626(3) 0.3554(3) 0.2942(4) 0.0667 1.0000 Uani . . . . . .
C101 C 0.2626(5) 0.5292(3) 0.5214(6) 0.0993 1.0000 Uani . . . . . .
H11 H 0.2979 0.5526 0.1916 0.0488 1.0000 Uiso . . . . . .
H12 H 0.2149 0.5237 0.2327 0.0488 1.0000 Uiso . . . . . .
H31 H 0.1627 0.6833 0.0778 0.0569 1.0000 Uiso . . . . . .
H41 H 0.2007 0.7127 -0.0608 0.0660 1.0000 Uiso . . . . . .
H51 H 0.2611 0.6531 -0.1559 0.0648 1.0000 Uiso . . . . . .
H71 H 0.3041 0.5552 -0.1944 0.0620 1.0000 Uiso . . . . . .
H81 H 0.3191 0.4649 -0.1572 0.0603 1.0000 Uiso . . . . . .
H91 H 0.2878 0.4338 -0.0174 0.0547 1.0000 Uiso . . . . . .
H211 H 0.1641 0.6580 0.2018 0.0456 1.0000 Uiso . . . . . .
H212 H 0.1724 0.6094 0.2702 0.0457 1.0000 Uiso . . . . . .
H222 H 0.2073 0.4337 0.1968 0.0481 1.0000 Uiso . . . . . .
H221 H 0.2242 0.4134 0.1002 0.0475 1.0000 Uiso . . . . . .
H321 H 0.0949 0.5426 0.3510 0.0583 1.0000 Uiso . . . . . .
H331 H 0.0768 0.4514 0.3878 0.0779 1.0000 Uiso . . . . . .
H341 H -0.0257 0.3967 0.3137 0.0847 1.0000 Uiso . . . . . .
H351 H -0.1147 0.4361 0.2054 0.0739 1.0000 Uiso . . . . . .
H361 H -0.0943 0.5276 0.1650 0.0537 1.0000 Uiso . . . . . .
H421 H 0.0236 0.5489 0.0645 0.0537 1.0000 Uiso . . . . . .
H431 H -0.0196 0.5630 -0.0796 0.0648 1.0000 Uiso . . . . . .
H441 H -0.0784 0.6471 -0.1228 0.0706 1.0000 Uiso . . . . . .
H451 H -0.1032 0.7152 -0.0219 0.0699 1.0000 Uiso . . . . . .
H461 H -0.0602 0.7026 0.1235 0.0544 1.0000 Uiso . . . . . .
H521 H 0.4105 0.4714 0.3353 0.0605 1.0000 Uiso . . . . . .
H531 H 0.4812 0.5566 0.3582 0.0750 1.0000 Uiso . . . . . .
H541 H 0.5297 0.6078 0.2435 0.0744 1.0000 Uiso . . . . . .
H551 H 0.4456 0.4887 0.0789 0.0530 1.0000 Uiso . . . . . .
H561 H 0.5126 0.5728 0.1049 0.0691 1.0000 Uiso . . . . . .
H621 H 0.5291 0.4009 0.1118 0.0569 1.0000 Uiso . . . . . .
H631 H 0.5905 0.3507 -0.0005 0.0702 1.0000 Uiso . . . . . .
H641 H 0.5034 0.2964 -0.0907 0.0798 1.0000 Uiso . . . . . .
H651 H 0.3551 0.2872 -0.0635 0.0780 1.0000 Uiso . . . . . .
H661 H 0.2949 0.3315 0.0543 0.0651 1.0000 Uiso . . . . . .
H751 H -0.1943 0.7350 0.1780 0.1636 1.0000 Uiso . . . . . .
H753 H -0.2423 0.7693 0.2483 0.1639 1.0000 Uiso . . . . . .
H752 H -0.1477 0.7867 0.2245 0.1637 1.0000 Uiso . . . . . .
H761 H -0.0457 0.8009 0.4393 0.1693 1.0000 Uiso . . . . . .
H763 H -0.1457 0.8078 0.4537 0.1690 1.0000 Uiso . . . . . .
H762 H -0.1090 0.8193 0.3606 0.1688 1.0000 Uiso . . . . . .
H771 H -0.0200 0.6635 0.5408 0.1300 1.0000 Uiso . . . . . .
H772 H -0.1137 0.6778 0.5739 0.1299 1.0000 Uiso . . . . . .
H773 H -0.0495 0.7252 0.5509 0.1299 1.0000 Uiso . . . . . .
H782 H -0.1317 0.5562 0.3791 0.1169 1.0000 Uiso . . . . . .
H781 H -0.1715 0.5780 0.4659 0.1170 1.0000 Uiso . . . . . .
H783 H -0.0704 0.5760 0.4571 0.1170 1.0000 Uiso . . . . . .
H792 H -0.1929 0.5851 0.2525 0.1158 1.0000 Uiso . . . . . .
H791 H -0.2715 0.6266 0.2520 0.1158 1.0000 Uiso . . . . . .
H793 H -0.1984 0.6347 0.1856 0.1157 1.0000 Uiso . . . . . .
H851 H 0.4851 0.2702 0.1763 0.1107 1.0000 Uiso . . . . . .
H853 H 0.5109 0.2215 0.2389 0.1109 1.0000 Uiso . . . . . .
H852 H 0.4157 0.2263 0.2017 0.1106 1.0000 Uiso . . . . . .
H861 H 0.2689 0.2193 0.3879 0.1251 1.0000 Uiso . . . . . .
H863 H 0.3522 0.1819 0.3836 0.1251 1.0000 Uiso . . . . . .
H862 H 0.3067 0.2046 0.2979 0.1250 1.0000 Uiso . . . . . .
H871 H 0.3099 0.3415 0.5239 0.1237 1.0000 Uiso . . . . . .
H872 H 0.3579 0.2880 0.5566 0.1238 1.0000 Uiso . . . . . .
H873 H 0.2735 0.2823 0.4983 0.1239 1.0000 Uiso . . . . . .
H882 H 0.5138 0.4169 0.4435 0.1171 1.0000 Uiso . . . . . .
H881 H 0.4882 0.3801 0.5218 0.1172 1.0000 Uiso . . . . . .
H883 H 0.4161 0.4178 0.4766 0.1170 1.0000 Uiso . . . . . .
H892 H 0.5579 0.3953 0.2918 0.0999 1.0000 Uiso . . . . . .
H891 H 0.6126 0.3454 0.3293 0.0997 1.0000 Uiso . . . . . .
H893 H 0.5700 0.3408 0.2366 0.0997 1.0000 Uiso . . . . . .
H1011 H 0.2390 0.4979 0.4861 0.1190 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.19472(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 . Rh1 . 2.3940(11) yes
Cl2 . Rh1 . 2.4078(12) yes
Cl3 . Rh2 . 2.4055(13) yes
Cl4 . Rh2 . 2.3923(13) yes
Cl101 . C101 . 1.685(8) yes
Cl102 . C101 . 1.786(9) yes
Cl103 . C101 . 1.679(8) yes
N1 . C1 . 1.453(5) yes
N1 . C2 . 1.397(5) yes
N1 . C21 . 1.455(5) yes
N2 . C1 . 1.443(5) yes
N2 . C10 . 1.388(5) yes
N2 . C22 . 1.453(5) yes
P1 . Rh1 . 2.3083(10) yes
P1 . C21 . 1.863(4) yes
P1 . C31 . 1.830(4) yes
P1 . C41 . 1.820(4) yes
P2 . Rh2 . 2.3272(11) yes
P2 . C22 . 1.907(4) yes
P2 . C51 . 1.827(4) yes
P2 . C61 . 1.825(4) yes
Rh1 . C70 . 2.175(4) yes
Rh1 . C71 . 2.215(5) yes
Rh1 . C72 . 2.228(5) yes
Rh1 . C73 . 2.137(5) yes
Rh1 . C74 . 2.172(4) yes
Rh2 . C80 . 2.161(4) yes
Rh2 . C81 . 2.220(5) yes
Rh2 . C82 . 2.221(4) yes
Rh2 . C83 . 2.151(4) yes
Rh2 . C84 . 2.175(4) yes
C1 . H11 . 0.980 no
C1 . H12 . 0.962 no
C2 . C3 . 1.379(6) yes
C2 . C11 . 1.432(6) yes
C3 . C4 . 1.403(7) yes
C3 . H31 . 0.926 no
C4 . C5 . 1.352(7) yes
C4 . H41 . 0.927 no
C5 . C6 . 1.414(7) yes
C5 . H51 . 0.924 no
C6 . C7 . 1.411(7) yes
C6 . C11 . 1.432(6) yes
C7 . C8 . 1.346(7) yes
C7 . H71 . 0.920 no
C8 . C9 . 1.405(7) yes
C8 . H81 . 0.926 no
C9 . C10 . 1.384(6) yes
C9 . H91 . 0.924 no
C10 . C11 . 1.432(6) yes
C21 . H211 . 0.965 no
C21 . H212 . 0.965 no
C22 . H222 . 0.970 no
C22 . H221 . 0.965 no
C31 . C32 . 1.386(6) yes
C31 . C36 . 1.390(6) yes
C32 . C33 . 1.382(7) yes
C32 . H321 . 0.923 no
C33 . C34 . 1.376(8) yes
C33 . H331 . 0.923 no
C34 . C35 . 1.379(8) yes
C34 . H341 . 0.923 no
C35 . C36 . 1.381(7) yes
C35 . H351 . 0.930 no
C36 . H361 . 0.925 no
C41 . C42 . 1.385(6) yes
C41 . C46 . 1.392(6) yes
C42 . C43 . 1.393(6) yes
C42 . H421 . 0.920 no
C43 . C44 . 1.371(8) yes
C43 . H431 . 0.923 no
C44 . C45 . 1.360(8) yes
C44 . H441 . 0.922 no
C45 . C46 . 1.399(7) yes
C45 . H451 . 0.924 no
C46 . H461 . 0.940 no
C51 . C52 . 1.391(6) yes
C51 . C55 . 1.385(6) yes
C52 . C53 . 1.402(7) yes
C52 . H521 . 0.936 no
C53 . C54 . 1.366(8) yes
C53 . H531 . 0.920 no
C54 . C56 . 1.369(8) yes
C54 . H541 . 0.924 no
C55 . C56 . 1.374(7) yes
C55 . H551 . 0.925 no
C56 . H561 . 0.917 no
C61 . C62 . 1.399(7) yes
C61 . C66 . 1.391(6) yes
C62 . C63 . 1.386(7) yes
C62 . H621 . 0.928 no
C63 . C64 . 1.363(8) yes
C63 . H631 . 0.934 no
C64 . C65 . 1.380(9) yes
C64 . H641 . 0.944 no
C65 . C66 . 1.392(8) yes
C65 . H651 . 0.924 no
C66 . H661 . 0.927 no
C70 . C71 . 1.458(8) yes
C70 . C74 . 1.407(8) yes
C70 . C75 . 1.496(9) yes
C71 . C72 . 1.382(8) yes
C71 . C76 . 1.501(8) yes
C72 . C73 . 1.428(7) yes
C72 . C77 . 1.532(8) yes
C73 . C74 . 1.427(7) yes
C73 . C78 . 1.506(8) yes
C74 . C79 . 1.501(7) yes
C75 . H751 . 0.960 no
C75 . H753 . 0.952 no
C75 . H752 . 0.964 no
C76 . H761 . 0.948 no
C76 . H763 . 0.957 no
C76 . H762 . 0.975 no
C77 . H771 . 0.955 no
C77 . H772 . 0.961 no
C77 . H773 . 0.956 no
C78 . H782 . 0.963 no
C78 . H781 . 0.965 no
C78 . H783 . 0.957 no
C79 . H792 . 0.961 no
C79 . H791 . 0.951 no
C79 . H793 . 0.946 no
C80 . C81 . 1.441(7) yes
C80 . C84 . 1.424(7) yes
C80 . C85 . 1.493(7) yes
C81 . C82 . 1.402(7) yes
C81 . C86 . 1.496(8) yes
C82 . C83 . 1.444(7) yes
C82 . C87 . 1.481(7) yes
C83 . C84 . 1.429(6) yes
C83 . C88 . 1.497(7) yes
C84 . C89 . 1.489(7) yes
C85 . H851 . 0.956 no
C85 . H853 . 0.947 no
C85 . H852 . 0.945 no
C86 . H861 . 0.956 no
C86 . H863 . 0.952 no
C86 . H862 . 0.954 no
C87 . H871 . 0.960 no
C87 . H872 . 0.947 no
C87 . H873 . 0.955 no
C88 . H882 . 0.979 no
C88 . H881 . 0.956 no
C88 . H883 . 0.970 no
C89 . H892 . 0.960 no
C89 . H891 . 0.950 no
C89 . H893 . 0.960 no
C101 . H1011 . 0.985 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . N1 . C2 . 114.2(3) yes
C1 . N1 . C21 . 115.5(3) yes
C2 . N1 . C21 . 120.1(3) yes
C1 . N2 . C10 . 116.9(3) yes
C1 . N2 . C22 . 118.6(3) yes
C10 . N2 . C22 . 123.0(3) yes
Rh1 . P1 . C21 . 111.80(14) yes
Rh1 . P1 . C31 . 114.38(13) yes
C21 . P1 . C31 . 103.11(19) yes
Rh1 . P1 . C41 . 117.48(14) yes
C21 . P1 . C41 . 103.50(18) yes
C31 . P1 . C41 . 105.05(19) yes
Rh2 . P2 . C22 . 112.15(14) yes
Rh2 . P2 . C51 . 117.69(14) yes
C22 . P2 . C51 . 102.37(18) yes
Rh2 . P2 . C61 . 111.16(14) yes
C22 . P2 . C61 . 107.3(2) yes
C51 . P2 . C61 . 105.3(2) yes
Cl2 . Rh1 . Cl1 . 89.49(5) yes
Cl2 . Rh1 . P1 . 90.79(4) yes
Cl1 . Rh1 . P1 . 87.54(4) yes
Cl2 . Rh1 . C70 . 97.52(16) yes
Cl1 . Rh1 . C70 . 150.80(15) yes
P1 . Rh1 . C70 . 120.49(16) yes
Cl2 . Rh1 . C71 . 95.94(15) yes
Cl1 . Rh1 . C71 . 112.44(17) yes
P1 . Rh1 . C71 . 158.89(15) yes
C70 . Rh1 . C71 . 38.8(2) yes
Cl2 . Rh1 . C72 . 125.31(15) yes
Cl1 . Rh1 . C72 . 89.84(15) yes
P1 . Rh1 . C72 . 143.78(16) yes
C70 . Rh1 . C72 . 63.0(2) yes
C71 . Rh1 . C72 . 36.2(2) yes
Cl2 . Rh1 . C73 . 158.88(14) yes
Cl1 . Rh1 . C73 . 101.52(15) yes
P1 . Rh1 . C73 . 107.47(13) yes
C70 . Rh1 . C73 . 64.3(2) yes
C71 . Rh1 . C73 . 63.3(2) yes
Cl2 . Rh1 . C74 . 130.46(15) yes
Cl1 . Rh1 . C74 . 139.43(15) yes
P1 . Rh1 . C74 . 97.22(13) yes
C70 . Rh1 . C74 . 37.8(2) yes
C71 . Rh1 . C74 . 63.37(18) yes
C72 . Rh1 . C73 . 38.12(19) yes
C72 . Rh1 . C74 . 63.09(18) yes
C73 . Rh1 . C74 . 38.66(19) yes
Cl3 . Rh2 . Cl4 . 91.86(6) yes
Cl3 . Rh2 . P2 . 87.99(4) yes
Cl4 . Rh2 . P2 . 86.30(4) yes
Cl3 . Rh2 . C80 . 156.73(13) yes
Cl4 . Rh2 . C80 . 101.99(14) yes
P2 . Rh2 . C80 . 111.25(13) yes
Cl3 . Rh2 . C81 . 124.09(15) yes
Cl4 . Rh2 . C81 . 90.83(14) yes
P2 . Rh2 . C81 . 147.89(15) yes
C80 . Rh2 . C81 . 38.39(19) yes
Cl3 . Rh2 . C82 . 93.67(13) yes
Cl4 . Rh2 . C82 . 114.34(15) yes
P2 . Rh2 . C82 . 159.20(14) yes
C80 . Rh2 . C82 . 63.66(18) yes
C81 . Rh2 . C82 . 36.80(19) yes
Cl3 . Rh2 . C83 . 94.62(13) yes
Cl4 . Rh2 . C83 . 152.40(14) yes
P2 . Rh2 . C83 . 120.68(14) yes
C80 . Rh2 . C83 . 64.70(17) yes
C81 . Rh2 . C83 . 63.46(19) yes
Cl3 . Rh2 . C84 . 128.45(13) yes
Cl4 . Rh2 . C84 . 139.25(14) yes
P2 . Rh2 . C84 . 99.28(13) yes
C80 . Rh2 . C84 . 38.36(18) yes
C81 . Rh2 . C84 . 63.43(19) yes
C82 . Rh2 . C83 . 38.52(19) yes
C82 . Rh2 . C84 . 63.73(18) yes
C83 . Rh2 . C84 . 38.56(17) yes
N1 . C1 . N2 . 110.1(3) yes
N1 . C1 . H11 . 109.7 no
N2 . C1 . H11 . 109.8 no
N1 . C1 . H12 . 108.8 no
N2 . C1 . H12 . 108.4 no
H11 . C1 . H12 . 109.9 no
N1 . C2 . C3 . 124.2(4) yes
N1 . C2 . C11 . 116.2(4) yes
C3 . C2 . C11 . 119.4(4) yes
C2 . C3 . C4 . 120.4(4) yes
C2 . C3 . H31 . 119.1 no
C4 . C3 . H31 . 120.5 no
C3 . C4 . C5 . 121.5(4) yes
C3 . C4 . H41 . 119.5 no
C5 . C4 . H41 . 118.9 no
C4 . C5 . C6 . 120.7(4) yes
C4 . C5 . H51 . 119.7 no
C6 . C5 . H51 . 119.6 no
C5 . C6 . C7 . 122.7(4) yes
C5 . C6 . C11 . 118.7(4) yes
C7 . C6 . C11 . 118.5(4) yes
C6 . C7 . C8 . 120.8(4) yes
C6 . C7 . H71 . 119.5 no
C8 . C7 . H71 . 119.6 no
C7 . C8 . C9 . 122.0(4) yes
C7 . C8 . H81 . 118.7 no
C9 . C8 . H81 . 119.3 no
C8 . C9 . C10 . 119.7(4) yes
C8 . C9 . H91 . 121.0 no
C10 . C9 . H91 . 119.3 no
N2 . C10 . C9 . 123.5(4) yes
N2 . C10 . C11 . 117.0(4) yes
C9 . C10 . C11 . 119.4(4) yes
C6 . C11 . C2 . 119.2(4) yes
C6 . C11 . C10 . 119.3(4) yes
C2 . C11 . C10 . 121.4(4) yes
P1 . C21 . N1 . 113.8(3) yes
P1 . C21 . H211 . 108.1 no
N1 . C21 . H211 . 109.9 no
P1 . C21 . H212 . 106.8 no
N1 . C21 . H212 . 109.3 no
H211 . C21 . H212 . 108.9 no
P2 . C22 . N2 . 118.9(3) yes
P2 . C22 . H222 . 106.4 no
N2 . C22 . H222 . 107.1 no
P2 . C22 . H221 . 107.7 no
N2 . C22 . H221 . 106.2 no
H222 . C22 . H221 . 110.3 no
P1 . C31 . C32 . 118.1(3) yes
P1 . C31 . C36 . 122.8(3) yes
C32 . C31 . C36 . 119.1(4) yes
C31 . C32 . C33 . 120.1(5) yes
C31 . C32 . H321 . 120.7 no
C33 . C32 . H321 . 119.1 no
C32 . C33 . C34 . 120.6(5) yes
C32 . C33 . H331 . 118.8 no
C34 . C33 . H331 . 120.6 no
C33 . C34 . C35 . 119.4(5) yes
C33 . C34 . H341 . 120.1 no
C35 . C34 . H341 . 120.4 no
C34 . C35 . C36 . 120.6(5) yes
C34 . C35 . H351 . 120.0 no
C36 . C35 . H351 . 119.4 no
C31 . C36 . C35 . 120.1(4) yes
C31 . C36 . H361 . 119.8 no
C35 . C36 . H361 . 120.1 no
P1 . C41 . C42 . 122.2(3) yes
P1 . C41 . C46 . 118.5(3) yes
C42 . C41 . C46 . 119.1(4) yes
C41 . C42 . C43 . 120.2(4) yes
C41 . C42 . H421 . 120.0 no
C43 . C42 . H421 . 119.8 no
C42 . C43 . C44 . 120.1(5) yes
C42 . C43 . H431 . 119.7 no
C44 . C43 . H431 . 120.1 no
C43 . C44 . C45 . 120.4(4) yes
C43 . C44 . H441 . 119.8 no
C45 . C44 . H441 . 119.8 no
C44 . C45 . C46 . 120.4(5) yes
C44 . C45 . H451 . 120.5 no
C46 . C45 . H451 . 119.0 no
C45 . C46 . C41 . 119.7(4) yes
C45 . C46 . H461 . 120.4 no
C41 . C46 . H461 . 119.8 no
P2 . C51 . C52 . 118.5(3) yes
P2 . C51 . C55 . 122.1(3) yes
C52 . C51 . C55 . 119.1(4) yes
C51 . C52 . C53 . 119.5(5) yes
C51 . C52 . H521 . 119.7 no
C53 . C52 . H521 . 120.8 no
C52 . C53 . C54 . 120.8(5) yes
C52 . C53 . H531 . 119.1 no
C54 . C53 . H531 . 120.1 no
C53 . C54 . C56 . 119.0(5) yes
C53 . C54 . H541 . 119.8 no
C56 . C54 . H541 . 121.2 no
C51 . C55 . C56 . 120.0(4) yes
C51 . C55 . H551 . 119.8 no
C56 . C55 . H551 . 120.2 no
C55 . C56 . C54 . 121.7(5) yes
C55 . C56 . H561 . 119.3 no
C54 . C56 . H561 . 119.1 no
P2 . C61 . C62 . 121.6(3) yes
P2 . C61 . C66 . 119.6(4) yes
C62 . C61 . C66 . 118.6(4) yes
C61 . C62 . C63 . 120.7(5) yes
C61 . C62 . H621 . 119.1 no
C63 . C62 . H621 . 120.2 no
C62 . C63 . C64 . 120.1(5) yes
C62 . C63 . H631 . 120.2 no
C64 . C63 . H631 . 119.7 no
C63 . C64 . C65 . 120.3(5) yes
C63 . C64 . H641 . 119.3 no
C65 . C64 . H641 . 120.3 no
C64 . C65 . C66 . 120.4(5) yes
C64 . C65 . H651 . 120.2 no
C66 . C65 . H651 . 119.4 no
C65 . C66 . C61 . 119.8(5) yes
C65 . C66 . H661 . 120.1 no
C61 . C66 . H661 . 120.1 no
Rh1 . C70 . C71 . 72.1(3) yes
Rh1 . C70 . C74 . 71.0(3) yes
C71 . C70 . C74 . 107.1(5) yes
Rh1 . C70 . C75 . 128.2(4) yes
C71 . C70 . C75 . 125.1(6) yes
C74 . C70 . C75 . 127.4(6) yes
C70 . C71 . Rh1 . 69.1(3) yes
C70 . C71 . C72 . 108.2(5) yes
Rh1 . C71 . C72 . 72.4(3) yes
C70 . C71 . C76 . 125.2(7) yes
Rh1 . C71 . C76 . 127.4(4) yes
C72 . C71 . C76 . 126.5(7) yes
Rh1 . C72 . C71 . 71.3(3) yes
Rh1 . C72 . C73 . 67.5(3) yes
C71 . C72 . C73 . 108.7(5) yes
Rh1 . C72 . C77 . 126.4(4) yes
C71 . C72 . C77 . 128.2(5) yes
C73 . C72 . C77 . 123.1(6) yes
C72 . C73 . Rh1 . 74.4(3) yes
C72 . C73 . C74 . 107.5(5) yes
Rh1 . C73 . C74 . 72.0(3) yes
C72 . C73 . C78 . 125.2(5) yes
Rh1 . C73 . C78 . 125.8(4) yes
C74 . C73 . C78 . 126.7(5) yes
C73 . C74 . C70 . 108.2(4) yes
C73 . C74 . Rh1 . 69.4(2) yes
C70 . C74 . Rh1 . 71.2(3) yes
C73 . C74 . C79 . 125.5(5) yes
C70 . C74 . C79 . 125.9(5) yes
Rh1 . C74 . C79 . 130.3(3) yes
C70 . C75 . H751 . 110.5 no
C70 . C75 . H753 . 106.9 no
H751 . C75 . H753 . 109.0 no
C70 . C75 . H752 . 110.8 no
H751 . C75 . H752 . 110.8 no
H753 . C75 . H752 . 108.6 no
C71 . C76 . H761 . 109.7 no
C71 . C76 . H763 . 110.0 no
H761 . C76 . H763 . 109.4 no
C71 . C76 . H762 . 107.8 no
H761 . C76 . H762 . 110.8 no
H763 . C76 . H762 . 109.1 no
C72 . C77 . H771 . 110.7 no
C72 . C77 . H772 . 111.8 no
H771 . C77 . H772 . 109.8 no
C72 . C77 . H773 . 108.0 no
H771 . C77 . H773 . 108.8 no
H772 . C77 . H773 . 107.6 no
C73 . C78 . H782 . 111.0 no
C73 . C78 . H781 . 109.7 no
H782 . C78 . H781 . 109.0 no
C73 . C78 . H783 . 110.2 no
H782 . C78 . H783 . 109.3 no
H781 . C78 . H783 . 107.6 no
C74 . C79 . H792 . 109.0 no
C74 . C79 . H791 . 108.1 no
H792 . C79 . H791 . 109.1 no
C74 . C79 . H793 . 110.4 no
H792 . C79 . H793 . 110.9 no
H791 . C79 . H793 . 109.3 no
Rh2 . C80 . C81 . 73.0(3) yes
Rh2 . C80 . C84 . 71.3(2) yes
C81 . C80 . C84 . 107.5(4) yes
Rh2 . C80 . C85 . 128.4(3) yes
C81 . C80 . C85 . 126.3(5) yes
C84 . C80 . C85 . 125.5(5) yes
Rh2 . C81 . C80 . 68.6(2) yes
Rh2 . C81 . C82 . 71.6(3) yes
C80 . C81 . C82 . 108.7(5) yes
Rh2 . C81 . C86 . 126.8(4) yes
C80 . C81 . C86 . 124.5(6) yes
C82 . C81 . C86 . 126.8(6) yes
Rh2 . C82 . C81 . 71.6(3) yes
Rh2 . C82 . C83 . 68.1(2) yes
C81 . C82 . C83 . 107.8(4) yes
Rh2 . C82 . C87 . 126.9(4) yes
C81 . C82 . C87 . 127.1(6) yes
C83 . C82 . C87 . 125.1(5) yes
C82 . C83 . Rh2 . 73.4(3) yes
C82 . C83 . C84 . 107.8(4) yes
Rh2 . C83 . C84 . 71.6(2) yes
C82 . C83 . C88 . 124.2(5) yes
Rh2 . C83 . C88 . 126.2(3) yes
C84 . C83 . C88 . 127.6(5) yes
C83 . C84 . C80 . 107.9(4) yes
C83 . C84 . Rh2 . 69.8(2) yes
C80 . C84 . Rh2 . 70.3(2) yes
C83 . C84 . C89 . 125.3(5) yes
C80 . C84 . C89 . 126.4(5) yes
Rh2 . C84 . C89 . 130.3(3) yes
C80 . C85 . H851 . 111.1 no
C80 . C85 . H853 . 109.5 no
H851 . C85 . H853 . 109.4 no
C80 . C85 . H852 . 108.0 no
H851 . C85 . H852 . 109.3 no
H853 . C85 . H852 . 109.5 no
C81 . C86 . H861 . 108.2 no
C81 . C86 . H863 . 110.6 no
H861 . C86 . H863 . 109.4 no
C81 . C86 . H862 . 109.5 no
H861 . C86 . H862 . 108.8 no
H863 . C86 . H862 . 110.3 no
C82 . C87 . H871 . 109.3 no
C82 . C87 . H872 . 110.5 no
H871 . C87 . H872 . 108.9 no
C82 . C87 . H873 . 109.1 no
H871 . C87 . H873 . 109.9 no
H872 . C87 . H873 . 109.0 no
C83 . C88 . H882 . 112.4 no
C83 . C88 . H881 . 108.8 no
H882 . C88 . H881 . 106.6 no
C83 . C88 . H883 . 110.7 no
H882 . C88 . H883 . 109.4 no
H881 . C88 . H883 . 108.8 no
C84 . C89 . H892 . 111.8 no
C84 . C89 . H891 . 109.4 no
H892 . C89 . H891 . 109.3 no
C84 . C89 . H893 . 108.2 no
H892 . C89 . H893 . 109.8 no
H891 . C89 . H893 . 108.3 no
Cl102 . C101 . Cl101 . 114.0(4) yes
Cl102 . C101 . Cl103 . 108.5(5) yes
Cl101 . C101 . Cl103 . 113.9(5) yes
Cl102 . C101 . H1011 . 108.1 no
Cl101 . C101 . H1011 . 104.6 no
Cl103 . C101 . H1011 . 107.3 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 15/03/14 at 13:16:54
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 15/03/14 at 13:16:54
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
1 2 1 x .
0 0 2 x .
-2 0 1 x .


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/pentane'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 990089'
_audit_update_record             
;
2014-03-05 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.3421(4)
_cell_length_b                   13.5109(4)
_cell_length_c                   14.2016(3)
_cell_angle_alpha                98.4660(19)
_cell_angle_beta                 94.790(2)
_cell_angle_gamma                100.2717(13)
_cell_volume                     2290.11(11)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C49 H68 Cl1 Ir1 N2 P2 
# Dc =      1.41 Fooo =   1032.00 Mu =     30.78 M =    974.71
# Found Formula = C49 H67 Cl2 Ir1 N2 P2 
# Dc =      1.46 FOOO =   1032.00 Mu =     31.37 M =   1009.16

_chemical_formula_sum            'C49 H67 Cl2 Ir1 N2 P2'
_chemical_formula_moiety         'C37 H55 Cl2 Ir1 N2 P2, 2(C6 H6)'
_chemical_compound_source        ?
_chemical_formula_weight         1009.16


_cell_measurement_reflns_used    47902
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27
_cell_measurement_temperature    200

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.250

_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1032
_exptl_absorpt_coefficient_mu    3.137

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.070
-1 0 0 0.030
0 -1 0 0.040
0 0 1 0.140
0 0 -1 0.110
-2 0 -1 0.056
-1 6 0 0.010


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows v. 2.01'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            47771
_reflns_number_total             10547
_diffrn_reflns_av_R_equivalents  0.078
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10547 
# Theoretical number of reflections is about 21133 


_diffrn_reflns_theta_min         2.564
_diffrn_reflns_theta_max         27.542
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        27.542
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -16
_reflns_limit_h_max              15
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   2.76
_oxford_diffrn_Wilson_scale      56.13

_atom_sites_solution_primary     Direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.77
_refine_diff_density_max         2.15


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         10547
_refine_ls_number_restraints     57
_refine_ls_number_parameters     523
_oxford_refine_ls_R_factor_ref   0.0792
_refine_ls_wR_factor_ref         0.1112
_refine_ls_goodness_of_fit_ref   1.0109
_refine_ls_shift/su_max          0.0107133
_refine_ls_shift/su_mean         0.0001319


# The values computed from all data 
_oxford_reflns_number_all        10547
_refine_ls_R_factor_all          0.0792
_refine_ls_wR_factor_all         0.1112

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8115
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_gt          0.1026

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 6.37P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ir1 Ir 0.418914(19) 0.393423(17) 0.731247(16) 0.0365 1.0000 Uani D . . . . .
Cl1 Cl 0.29701(15) 0.22881(14) 0.69537(15) 0.0582 0.8000 Uani D . . . . .
Cl2 Cl 0.34951(18) 0.42993(18) 0.58621(17) 0.0477 0.6000 Uani D . . . . .
Cl3 Cl 0.48827(18) 0.35806(18) 0.87636(16) 0.0479 0.6000 Uani D . . . . .
P1 P 0.56034(12) 0.34363(11) 0.65080(10) 0.0420 1.0000 Uani D . . . . .
P2 P 0.30264(12) 0.47538(12) 0.81942(11) 0.0407 1.0000 Uani . . . . . .
N1 N 0.6063(4) 0.5504(4) 0.7081(3) 0.0431 1.0000 Uani . . . . . .
N2 N 0.5004(4) 0.6052(4) 0.8257(3) 0.0440 1.0000 Uani . . . . . .
C1 C 0.5172(4) 0.5279(4) 0.7575(2) 0.0411 1.0000 Uani D . . . . .
C2 C 0.6734(5) 0.6500(5) 0.7186(5) 0.0520 1.0000 Uani . . . . . .
C3 C 0.7532(5) 0.6735(6) 0.6582(6) 0.0638 1.0000 Uani . . . . . .
C4 C 0.8211(6) 0.7715(7) 0.6768(7) 0.0766 1.0000 Uani . . . . . .
C5 C 0.8104(7) 0.8414(7) 0.7501(7) 0.0806 1.0000 Uani . . . . . .
C6 C 0.7283(6) 0.8209(5) 0.8113(6) 0.0609 1.0000 Uani . . . . . .
C7 C 0.7113(7) 0.8929(5) 0.8889(6) 0.0763 1.0000 Uani . . . . . .
C8 C 0.6308(8) 0.8676(5) 0.9441(6) 0.0800 1.0000 Uani . . . . . .
C9 C 0.5600(7) 0.7721(5) 0.9275(5) 0.0670 1.0000 Uani . . . . . .
C10 C 0.5728(5) 0.7011(5) 0.8512(5) 0.0527 1.0000 Uani . . . . . .
C11 C 0.6578(5) 0.7239(5) 0.7938(5) 0.0518 1.0000 Uani . . . . . .
C21 C 0.6321(5) 0.4709(5) 0.6367(5) 0.0497 1.0000 Uani . . . . . .
C22 C 0.4052(5) 0.5869(5) 0.8796(5) 0.0510 1.0000 Uani . . . . . .
C31 C 0.6585(5) 0.2906(5) 0.7244(5) 0.0539 1.0000 Uani . . . . . .
C32 C 0.7720(6) 0.2865(6) 0.6968(6) 0.0679 1.0000 Uani . . . . . .
C33 C 0.8437(6) 0.2577(7) 0.7787(6) 0.0777 1.0000 Uani . . . . . .
C34 C 0.7900(6) 0.1573(6) 0.8049(6) 0.0787 1.0000 Uani . . . . . .
C35 C 0.6756(7) 0.1583(7) 0.8297(7) 0.0842 1.0000 Uani . . . . . .
C36 C 0.6043(6) 0.1872(5) 0.7483(6) 0.0614 1.0000 Uani . . . . . .
C41 C 0.5332(5) 0.2764(5) 0.5254(4) 0.0528 1.0000 Uani . . . . . .
C42 C 0.6316(6) 0.2859(6) 0.4670(5) 0.0637 1.0000 Uani . . . . . .
C43 C 0.5927(7) 0.2416(7) 0.3629(5) 0.0781 1.0000 Uani . . . . . .
C44 C 0.5317(6) 0.1336(7) 0.3492(5) 0.0779 1.0000 Uani . . . . . .
C45 C 0.4366(6) 0.1213(6) 0.4098(5) 0.0738 1.0000 Uani . . . . . .
C46 C 0.4748(6) 0.1664(5) 0.5157(5) 0.0629 1.0000 Uani . . . . . .
C51 C 0.2453(5) 0.4243(5) 0.9222(4) 0.0446 1.0000 Uani . . . . . .
C52 C 0.2034(7) 0.4986(6) 0.9950(5) 0.0703 1.0000 Uani . . . . . .
C53 C 0.1733(8) 0.4513(7) 1.0818(6) 0.0834 1.0000 Uani . . . . . .
C54 C 0.0937(7) 0.3522(6) 1.0562(5) 0.0729 1.0000 Uani . . . . . .
C55 C 0.1330(7) 0.2786(6) 0.9816(5) 0.0711 1.0000 Uani . . . . . .
C56 C 0.1622(6) 0.3257(5) 0.8948(5) 0.0628 1.0000 Uani . . . . . .
C61 C 0.2010(5) 0.5258(5) 0.7472(5) 0.0517 1.0000 Uani . . . . . .
C62 C 0.1536(7) 0.6128(6) 0.7903(6) 0.0845 1.0000 Uani . . . . . .
C63 C 0.0867(8) 0.6517(6) 0.7111(7) 0.0859 1.0000 Uani . . . . . .
C64 C -0.0039(7) 0.5665(6) 0.6587(6) 0.0757 1.0000 Uani . . . . . .
C65 C 0.0406(7) 0.4785(6) 0.6176(6) 0.0795 1.0000 Uani . . . . . .
C66 C 0.1090(5) 0.4393(5) 0.6935(5) 0.0575 1.0000 Uani . . . . . .
C71 C 0.8594(8) 0.1272(7) 0.4418(7) 0.0853 1.0000 Uani . . . . . .
C72 C 0.8100(7) 0.0359(7) 0.4627(7) 0.0831 1.0000 Uani . . . . . .
C73 C 0.8489(7) 0.0013(7) 0.5409(7) 0.0836 1.0000 Uani . . . . . .
C74 C 0.9385(8) 0.0574(8) 0.5995(6) 0.0883 1.0000 Uani . . . . . .
C75 C 0.9914(8) 0.1499(9) 0.5803(8) 0.1027 1.0000 Uani . . . . . .
C76 C 0.9477(9) 0.1835(7) 0.4989(8) 0.0919 1.0000 Uani . . . . . .
C81 C 0.0952(11) 0.9863(11) 0.8651(9) 0.1432 1.0000 Uani D U . . . .
C82 C 0.1814(12) 1.0233(9) 0.8179(7) 0.1142 1.0000 Uani D U . . . .
C83 C 0.2759(13) 0.9843(10) 0.8181(8) 0.1238 1.0000 Uani D U . . . .
C84 C 0.2860(16) 0.9059(11) 0.8673(10) 0.1722 1.0000 Uani D U . . . .
C85 C 0.2025(17) 0.8674(11) 0.9188(12) 0.2029 1.0000 Uani D U . . . .
C86 C 0.1068(14) 0.9073(10) 0.9121(9) 0.1768 1.0000 Uani D U . . . .
H1 H 0.3426(10) 0.2904(14) 0.7088(4) 0.0596 0.2000 Uiso D . . . . .
H2 H 0.3730(6) 0.4176(4) 0.6353(12) 0.0812 0.4000 Uiso D . . . . .
H3 H 0.4648(6) 0.3700(4) 0.8272(13) 0.0823 0.4000 Uiso D . . . . .
H31 H 0.7621 0.6247 0.6054 0.0766 1.0000 Uiso R . . . . .
H41 H 0.8762 0.7881 0.6358 0.0919 1.0000 Uiso R . . . . .
H51 H 0.8588 0.9060 0.7612 0.0968 1.0000 Uiso R . . . . .
H71 H 0.7566 0.9591 0.9020 0.0916 1.0000 Uiso R . . . . .
H81 H 0.6216 0.9165 0.9966 0.0960 1.0000 Uiso R . . . . .
H91 H 0.5042 0.7566 0.9681 0.0804 1.0000 Uiso R . . . . .
H211 H 0.7097 0.4731 0.6437 0.0597 1.0000 Uiso R . . . . .
H212 H 0.6097 0.4832 0.5745 0.0597 1.0000 Uiso R . . . . .
H221 H 0.4298 0.5756 0.9416 0.0612 1.0000 Uiso R . . . . .
H222 H 0.3715 0.6452 0.8854 0.0612 1.0000 Uiso R . . . . .
H311 H 0.6711 0.3352 0.7842 0.0647 1.0000 Uiso R . . . . .
H321 H 0.8054 0.3515 0.6840 0.0815 1.0000 Uiso R . . . . .
H322 H 0.7667 0.2369 0.6409 0.0815 1.0000 Uiso R . . . . .
H331 H 0.8525 0.3096 0.8333 0.0932 1.0000 Uiso R . . . . .
H332 H 0.9142 0.2520 0.7589 0.0932 1.0000 Uiso R . . . . .
H341 H 0.8334 0.1442 0.8584 0.0944 1.0000 Uiso R . . . . .
H342 H 0.7873 0.1046 0.7519 0.0944 1.0000 Uiso R . . . . .
H351 H 0.6785 0.2066 0.8861 0.1010 1.0000 Uiso R . . . . .
H352 H 0.6431 0.0924 0.8408 0.1010 1.0000 Uiso R . . . . .
H361 H 0.5332 0.1914 0.7675 0.0736 1.0000 Uiso R . . . . .
H362 H 0.5969 0.1364 0.6931 0.0736 1.0000 Uiso R . . . . .
H411 H 0.4816 0.3093 0.4949 0.0633 1.0000 Uiso R . . . . .
H421 H 0.6649 0.3558 0.4721 0.0764 1.0000 Uiso R . . . . .
H422 H 0.6844 0.2498 0.4910 0.0764 1.0000 Uiso R . . . . .
H431 H 0.5449 0.2819 0.3383 0.0937 1.0000 Uiso R . . . . .
H432 H 0.6555 0.2440 0.3283 0.0937 1.0000 Uiso R . . . . .
H441 H 0.5817 0.0917 0.3664 0.0935 1.0000 Uiso R . . . . .
H442 H 0.5032 0.1126 0.2837 0.0935 1.0000 Uiso R . . . . .
H451 H 0.3814 0.1554 0.3866 0.0886 1.0000 Uiso R . . . . .
H452 H 0.4062 0.0508 0.4049 0.0886 1.0000 Uiso R . . . . .
H461 H 0.4121 0.1631 0.5505 0.0755 1.0000 Uiso R . . . . .
H462 H 0.5243 0.1280 0.5410 0.0755 1.0000 Uiso R . . . . .
H511 H 0.3065 0.4066 0.9565 0.0535 1.0000 Uiso R . . . . .
H521 H 0.2597 0.5577 1.0148 0.0844 1.0000 Uiso R . . . . .
H522 H 0.1396 0.5174 0.9659 0.0844 1.0000 Uiso R . . . . .
H531 H 0.1409 0.4973 1.1225 0.1001 1.0000 Uiso R . . . . .
H532 H 0.2391 0.4401 1.1149 0.1001 1.0000 Uiso R . . . . .
H541 H 0.0851 0.3223 1.1123 0.0875 1.0000 Uiso R . . . . .
H542 H 0.0243 0.3645 1.0315 0.0875 1.0000 Uiso R . . . . .
H551 H 0.1968 0.2587 1.0094 0.0854 1.0000 Uiso R . . . . .
H552 H 0.0757 0.2202 0.9620 0.0854 1.0000 Uiso R . . . . .
H561 H 0.0967 0.3388 0.8630 0.0753 1.0000 Uiso R . . . . .
H562 H 0.1927 0.2792 0.8529 0.0753 1.0000 Uiso R . . . . .
H611 H 0.2405 0.5507 0.6982 0.0620 1.0000 Uiso R . . . . .
H621 H 0.1059 0.5914 0.8357 0.1014 1.0000 Uiso R . . . . .
H622 H 0.2118 0.6663 0.8214 0.1014 1.0000 Uiso R . . . . .
H631 H 0.0546 0.7061 0.7394 0.1031 1.0000 Uiso R . . . . .
H632 H 0.1349 0.6753 0.6669 0.1031 1.0000 Uiso R . . . . .
H641 H -0.0542 0.5459 0.7025 0.0908 1.0000 Uiso R . . . . .
H642 H -0.0420 0.5908 0.6086 0.0908 1.0000 Uiso R . . . . .
H651 H -0.0192 0.4254 0.5887 0.0953 1.0000 Uiso R . . . . .
H652 H 0.0865 0.4980 0.5703 0.0953 1.0000 Uiso R . . . . .
H661 H 0.0621 0.4140 0.7378 0.0690 1.0000 Uiso R . . . . .
H662 H 0.1414 0.3860 0.6634 0.0690 1.0000 Uiso R . . . . .
H711 H 0.8314 0.1511 0.3868 0.1023 1.0000 Uiso R . . . . .
H721 H 0.7475 -0.0038 0.4219 0.0997 1.0000 Uiso R . . . . .
H731 H 0.8136 -0.0624 0.5550 0.1003 1.0000 Uiso R . . . . .
H741 H 0.9651 0.0326 0.6544 0.1060 1.0000 Uiso R . . . . .
H751 H 1.0546 0.1892 0.6203 0.1232 1.0000 Uiso R . . . . .
H761 H 0.9814 0.2473 0.4839 0.1103 1.0000 Uiso R . . . . .
H811 H 0.0299 1.0143 0.8653 0.1719 1.0000 Uiso R . . . . .
H821 H 0.1753 1.0779 0.7838 0.1370 1.0000 Uiso R . . . . .
H831 H 0.3345 1.0115 0.7843 0.1486 1.0000 Uiso R . . . . .
H841 H 0.3511 0.8776 0.8659 0.2067 1.0000 Uiso R . . . . .
H851 H 0.2105 0.8164 0.9568 0.2446 1.0000 Uiso R . . . . .
H861 H 0.0458 0.8778 0.9421 0.2124 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.15663(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 . Cl1 . 2.4113(18) yes
Ir1 . Cl2 . 2.318(2) yes
Ir1 . Cl3 . 2.313(2) yes
Ir1 . P1 . 2.3087(15) yes
Ir1 . P2 . 2.3048(15) yes
Ir1 . C1 . 1.962(6) yes
Ir1 . H1 . 1.51(2) no
Ir1 . H2 . 1.53(2) no
Ir1 . H3 . 1.53(2) no
Cl1 . H1 . 0.90(2) no
Cl2 . H2 . 0.78(2) no
Cl3 . H3 . 0.78(2) no
P1 . C21 . 1.835(6) yes
P1 . C31 . 1.842(6) yes
P1 . C41 . 1.850(6) yes
P2 . C22 . 1.834(6) yes
P2 . C51 . 1.845(6) yes
P2 . C61 . 1.840(6) yes
N1 . C1 . 1.366(7) yes
N1 . C2 . 1.429(7) yes
N1 . C21 . 1.463(8) yes
N2 . C1 . 1.373(7) yes
N2 . C10 . 1.416(7) yes
N2 . C22 . 1.460(8) yes
C2 . C3 . 1.384(9) yes
C2 . C11 . 1.401(9) yes
C3 . C4 . 1.411(10) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.331(12) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.406(12) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.415(11) yes
C6 . C11 . 1.413(9) yes
C7 . C8 . 1.343(12) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.398(10) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.377(10) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.400(10) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C31 . C32 . 1.494(9) yes
C31 . C36 . 1.536(9) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.541(10) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C33 . C34 . 1.512(11) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C34 . C35 . 1.486(11) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . C36 . 1.532(10) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C41 . C42 . 1.525(9) yes
C41 . C46 . 1.512(9) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.515(10) yes
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . C44 . 1.495(11) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . C45 . 1.512(10) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C45 . C46 . 1.538(9) yes
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C51 . C52 . 1.521(8) yes
C51 . C56 . 1.507(9) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.514(10) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C53 . C54 . 1.489(11) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C54 . C55 . 1.514(10) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C55 . C56 . 1.509(9) yes
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C61 . C62 . 1.481(9) yes
C61 . C66 . 1.534(9) yes
C61 . H611 . 0.950 no
C62 . C63 . 1.549(11) yes
C62 . H621 . 0.950 no
C62 . H622 . 0.950 no
C63 . C64 . 1.509(11) yes
C63 . H631 . 0.950 no
C63 . H632 . 0.950 no
C64 . C65 . 1.463(10) yes
C64 . H641 . 0.950 no
C64 . H642 . 0.950 no
C65 . C66 . 1.527(9) yes
C65 . H651 . 0.950 no
C65 . H652 . 0.950 no
C66 . H661 . 0.950 no
C66 . H662 . 0.950 no
C71 . C72 . 1.360(12) yes
C71 . C76 . 1.341(13) yes
C71 . H711 . 0.950 no
C72 . C73 . 1.353(12) yes
C72 . H721 . 0.950 no
C73 . C74 . 1.362(12) yes
C73 . H731 . 0.950 no
C74 . C75 . 1.379(13) yes
C74 . H741 . 0.950 no
C75 . C76 . 1.404(14) yes
C75 . H751 . 0.950 no
C76 . H761 . 0.950 no
C81 . C82 . 1.364(8) yes
C81 . C86 . 1.361(9) yes
C81 . H811 . 0.950 no
C82 . C83 . 1.363(8) yes
C82 . H821 . 0.950 no
C83 . C84 . 1.370(9) yes
C83 . H831 . 0.950 no
C84 . C85 . 1.383(9) yes
C84 . H841 . 0.950 no
C85 . C86 . 1.385(9) yes
C85 . H851 . 0.950 no
C86 . H861 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Ir1 . Cl2 . 88.96(7) yes
Cl1 . Ir1 . Cl3 . 91.33(8) yes
Cl2 . Ir1 . Cl3 . 179.64(8) yes
Cl1 . Ir1 . P1 . 95.46(5) yes
Cl2 . Ir1 . P1 . 86.06(6) yes
Cl3 . Ir1 . P1 . 94.11(6) yes
Cl1 . Ir1 . P2 . 96.45(6) yes
Cl2 . Ir1 . P2 . 94.52(6) yes
Cl3 . Ir1 . P2 . 85.25(6) yes
P1 . Ir1 . P2 . 168.08(5) yes
Cl1 . Ir1 . C1 . 178.73(7) yes
Cl2 . Ir1 . C1 . 89.78(7) yes
Cl3 . Ir1 . C1 . 89.93(7) yes
P1 . Ir1 . C1 . 84.25(17) yes
P2 . Ir1 . C1 . 83.85(17) yes
Cl2 . Ir1 . H1 . 88.96(13) no
Cl3 . Ir1 . H1 . 91.33(13) no
P1 . Ir1 . H1 . 95.46(10) no
P2 . Ir1 . H1 . 96.45(11) no
Cl1 . Ir1 . H2 . 88.96(12) no
Cl3 . Ir1 . H2 . 179.64(13) no
P1 . Ir1 . H2 . 86.07(10) no
P2 . Ir1 . H2 . 94.51(12) no
Cl1 . Ir1 . H3 . 91.33(12) no
Cl2 . Ir1 . H3 . 179.65(13) no
P1 . Ir1 . H3 . 94.11(10) no
P2 . Ir1 . H3 . 85.25(12) no
C1 . Ir1 . H1 . 178.73(10) no
C1 . Ir1 . H2 . 89.78(10) no
H1 . Ir1 . H2 . 88.96(15) no
C1 . Ir1 . H3 . 89.93(10) no
H1 . Ir1 . H3 . 91.33(15) no
H2 . Ir1 . H3 . 179.65(15) no
Ir1 . P1 . C21 . 97.8(2) yes
Ir1 . P1 . C31 . 113.8(2) yes
C21 . P1 . C31 . 106.7(3) yes
Ir1 . P1 . C41 . 121.0(2) yes
C21 . P1 . C41 . 102.0(3) yes
C31 . P1 . C41 . 112.4(3) yes
Ir1 . P2 . C22 . 98.3(2) yes
Ir1 . P2 . C51 . 120.86(19) yes
C22 . P2 . C51 . 101.6(3) yes
Ir1 . P2 . C61 . 114.3(2) yes
C22 . P2 . C61 . 105.7(3) yes
C51 . P2 . C61 . 112.6(3) yes
C1 . N1 . C2 . 123.4(5) yes
C1 . N1 . C21 . 119.2(5) yes
C2 . N1 . C21 . 117.4(5) yes
C1 . N2 . C10 . 124.2(5) yes
C1 . N2 . C22 . 118.8(5) yes
C10 . N2 . C22 . 116.9(5) yes
N2 . C1 . N1 . 115.9(5) yes
N2 . C1 . Ir1 . 122.3(4) yes
N1 . C1 . Ir1 . 121.8(4) yes
N1 . C2 . C3 . 121.8(6) yes
N1 . C2 . C11 . 117.9(6) yes
C3 . C2 . C11 . 120.3(6) yes
C2 . C3 . C4 . 118.5(8) yes
C2 . C3 . H31 . 120.8 no
C4 . C3 . H31 . 120.8 no
C3 . C4 . C5 . 122.0(8) yes
C3 . C4 . H41 . 119.0 no
C5 . C4 . H41 . 119.0 no
C4 . C5 . C6 . 120.9(7) yes
C4 . C5 . H51 . 119.5 no
C6 . C5 . H51 . 119.5 no
C5 . C6 . C7 . 123.4(7) yes
C5 . C6 . C11 . 118.5(8) yes
C7 . C6 . C11 . 118.1(7) yes
C6 . C7 . C8 . 119.9(7) yes
C6 . C7 . H71 . 120.1 no
C8 . C7 . H71 . 120.1 no
C7 . C8 . C9 . 122.8(8) yes
C7 . C8 . H81 . 118.6 no
C9 . C8 . H81 . 118.6 no
C8 . C9 . C10 . 118.8(8) yes
C8 . C9 . H91 . 120.6 no
C10 . C9 . H91 . 120.6 no
N2 . C10 . C9 . 122.4(7) yes
N2 . C10 . C11 . 117.6(6) yes
C9 . C10 . C11 . 120.0(6) yes
C6 . C11 . C2 . 119.7(7) yes
C6 . C11 . C10 . 120.5(7) yes
C2 . C11 . C10 . 119.9(6) yes
P1 . C21 . N1 . 111.5(4) yes
P1 . C21 . H211 . 109.0 no
N1 . C21 . H211 . 109.0 no
P1 . C21 . H212 . 109.0 no
N1 . C21 . H212 . 109.0 no
H211 . C21 . H212 . 109.5 no
P2 . C22 . N2 . 111.2(4) yes
P2 . C22 . H221 . 109.0 no
N2 . C22 . H221 . 109.0 no
P2 . C22 . H222 . 109.0 no
N2 . C22 . H222 . 109.0 no
H221 . C22 . H222 . 109.5 no
P1 . C31 . C32 . 120.6(5) yes
P1 . C31 . C36 . 111.5(4) yes
C32 . C31 . C36 . 110.2(5) yes
P1 . C31 . H311 . 104.3 no
C32 . C31 . H311 . 104.3 no
C36 . C31 . H311 . 104.3 no
C31 . C32 . C33 . 110.1(6) yes
C31 . C32 . H321 . 109.3 no
C33 . C32 . H321 . 109.3 no
C31 . C32 . H322 . 109.3 no
C33 . C32 . H322 . 109.3 no
H321 . C32 . H322 . 109.5 no
C32 . C33 . C34 . 111.0(6) yes
C32 . C33 . H331 . 109.1 no
C34 . C33 . H331 . 109.1 no
C32 . C33 . H332 . 109.1 no
C34 . C33 . H332 . 109.1 no
H331 . C33 . H332 . 109.5 no
C33 . C34 . C35 . 112.0(6) yes
C33 . C34 . H341 . 108.8 no
C35 . C34 . H341 . 108.8 no
C33 . C34 . H342 . 108.8 no
C35 . C34 . H342 . 108.8 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . C36 . 110.9(7) yes
C34 . C35 . H351 . 109.1 no
C36 . C35 . H351 . 109.1 no
C34 . C35 . H352 . 109.1 no
C36 . C35 . H352 . 109.1 no
H351 . C35 . H352 . 109.5 no
C31 . C36 . C35 . 110.4(6) yes
C31 . C36 . H361 . 109.2 no
C35 . C36 . H361 . 109.2 no
C31 . C36 . H362 . 109.2 no
C35 . C36 . H362 . 109.2 no
H361 . C36 . H362 . 109.5 no
P1 . C41 . C42 . 116.0(5) yes
P1 . C41 . C46 . 113.4(5) yes
C42 . C41 . C46 . 111.0(5) yes
P1 . C41 . H411 . 105.1 no
C42 . C41 . H411 . 105.1 no
C46 . C41 . H411 . 105.1 no
C41 . C42 . C43 . 109.7(6) yes
C41 . C42 . H421 . 109.4 no
C43 . C42 . H421 . 109.4 no
C41 . C42 . H422 . 109.4 no
C43 . C42 . H422 . 109.4 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C44 . 112.9(7) yes
C42 . C43 . H431 . 108.6 no
C44 . C43 . H431 . 108.6 no
C42 . C43 . H432 . 108.6 no
C44 . C43 . H432 . 108.6 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . C45 . 112.0(6) yes
C43 . C44 . H441 . 108.8 no
C45 . C44 . H441 . 108.8 no
C43 . C44 . H442 . 108.8 no
C45 . C44 . H442 . 108.8 no
H441 . C44 . H442 . 109.5 no
C44 . C45 . C46 . 111.6(6) yes
C44 . C45 . H451 . 109.0 no
C46 . C45 . H451 . 109.0 no
C44 . C45 . H452 . 108.9 no
C46 . C45 . H452 . 108.9 no
H451 . C45 . H452 . 109.5 no
C45 . C46 . C41 . 110.4(6) yes
C45 . C46 . H461 . 109.2 no
C41 . C46 . H461 . 109.2 no
C45 . C46 . H462 . 109.2 no
C41 . C46 . H462 . 109.2 no
H461 . C46 . H462 . 109.5 no
P2 . C51 . C52 . 116.6(4) yes
P2 . C51 . C56 . 114.0(4) yes
C52 . C51 . C56 . 110.9(5) yes
P2 . C51 . H511 . 104.6 no
C52 . C51 . H511 . 104.6 no
C56 . C51 . H511 . 104.6 no
C51 . C52 . C53 . 111.1(6) yes
C51 . C52 . H521 . 109.1 no
C53 . C52 . H521 . 109.1 no
C51 . C52 . H522 . 109.0 no
C53 . C52 . H522 . 109.0 no
H521 . C52 . H522 . 109.5 no
C52 . C53 . C54 . 112.7(7) yes
C52 . C53 . H531 . 108.7 no
C54 . C53 . H531 . 108.7 no
C52 . C53 . H532 . 108.6 no
C54 . C53 . H532 . 108.6 no
H531 . C53 . H532 . 109.5 no
C53 . C54 . C55 . 112.1(6) yes
C53 . C54 . H541 . 108.8 no
C55 . C54 . H541 . 108.8 no
C53 . C54 . H542 . 108.8 no
C55 . C54 . H542 . 108.8 no
H541 . C54 . H542 . 109.5 no
C54 . C55 . C56 . 112.0(6) yes
C54 . C55 . H551 . 108.8 no
C56 . C55 . H551 . 108.8 no
C54 . C55 . H552 . 108.8 no
C56 . C55 . H552 . 108.8 no
H551 . C55 . H552 . 109.5 no
C55 . C56 . C51 . 111.5(6) yes
C55 . C56 . H561 . 108.9 no
C51 . C56 . H561 . 109.0 no
C55 . C56 . H562 . 109.0 no
C51 . C56 . H562 . 108.9 no
H561 . C56 . H562 . 109.5 no
P2 . C61 . C62 . 120.2(5) yes
P2 . C61 . C66 . 111.0(4) yes
C62 . C61 . C66 . 110.7(6) yes
P2 . C61 . H611 . 104.5 no
C62 . C61 . H611 . 104.5 no
C66 . C61 . H611 . 104.5 no
C61 . C62 . C63 . 109.7(7) yes
C61 . C62 . H621 . 109.4 no
C63 . C62 . H621 . 109.4 no
C61 . C62 . H622 . 109.4 no
C63 . C62 . H622 . 109.4 no
H621 . C62 . H622 . 109.5 no
C62 . C63 . C64 . 110.0(7) yes
C62 . C63 . H631 . 109.3 no
C64 . C63 . H631 . 109.3 no
C62 . C63 . H632 . 109.3 no
C64 . C63 . H632 . 109.3 no
H631 . C63 . H632 . 109.5 no
C63 . C64 . C65 . 111.6(7) yes
C63 . C64 . H641 . 108.9 no
C65 . C64 . H641 . 108.9 no
C63 . C64 . H642 . 108.9 no
C65 . C64 . H642 . 108.9 no
H641 . C64 . H642 . 109.5 no
C64 . C65 . C66 . 111.8(7) yes
C64 . C65 . H651 . 108.9 no
C66 . C65 . H651 . 108.9 no
C64 . C65 . H652 . 108.9 no
C66 . C65 . H652 . 108.9 no
H651 . C65 . H652 . 109.5 no
C61 . C66 . C65 . 110.3(6) yes
C61 . C66 . H661 . 109.3 no
C65 . C66 . H661 . 109.3 no
C61 . C66 . H662 . 109.3 no
C65 . C66 . H662 . 109.3 no
H661 . C66 . H662 . 109.5 no
C72 . C71 . C76 . 120.0(9) yes
C72 . C71 . H711 . 120.0 no
C76 . C71 . H711 . 120.0 no
C71 . C72 . C73 . 120.6(9) yes
C71 . C72 . H721 . 119.7 no
C73 . C72 . H721 . 119.7 no
C72 . C73 . C74 . 120.1(9) yes
C72 . C73 . H731 . 119.9 no
C74 . C73 . H731 . 119.9 no
C73 . C74 . C75 . 121.0(9) yes
C73 . C74 . H741 . 119.5 no
C75 . C74 . H741 . 119.5 no
C74 . C75 . C76 . 117.0(9) yes
C74 . C75 . H751 . 121.5 no
C76 . C75 . H751 . 121.5 no
C75 . C76 . C71 . 121.3(9) yes
C75 . C76 . H761 . 119.3 no
C71 . C76 . H761 . 119.3 no
C82 . C81 . C86 . 117.1(13) yes
C82 . C81 . H811 . 121.5 no
C86 . C81 . H811 . 121.4 no
C81 . C82 . C83 . 121.9(13) yes
C81 . C82 . H821 . 119.0 no
C83 . C82 . H821 . 119.1 no
C82 . C83 . C84 . 119.7(14) yes
C82 . C83 . H831 . 120.1 no
C84 . C83 . H831 . 120.2 no
C83 . C84 . C85 . 120.8(16) yes
C83 . C84 . H841 . 119.6 no
C85 . C84 . H841 . 119.7 no
C84 . C85 . C86 . 116.6(17) yes
C84 . C85 . H851 . 121.7 no
C86 . C85 . H851 . 121.7 no
C85 . C86 . C81 . 123.7(15) yes
C85 . C86 . H861 . 118.1 no
C81 . C86 . H861 . 118.2 no
Ir1 . H1 . Cl1 . 180.0(3) no
Ir1 . H2 . Cl2 . 180.0(3) no
Ir1 . H3 . Cl3 . 180.0(4) no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 11/12/12 at 16:31:20
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT H(1,X'S) UNTIL H(3) 
REM CONT CL(2,OCC), CL(3,OCC), CL(1,OCC) 
REM SUMFIX CL(1,OCC) UNTIL CL(3) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) H   ( 622,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) H   ( 652,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) H   ( 662,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 11/12/12 at 16:31:21
#
#LIST     16                                                                    
U(IJ) 0.0, 0.1 = C(81) TO C(82) 
U(IJ) 0.0, 0.1 = C(82) TO C(83) 
U(IJ) 0.0, 0.1 = C(83) TO C(84) 
U(IJ) 0.0, 0.1 = C(84) TO C(85) 
U(IJ) 0.0, 0.1 = C(85) TO C(86) 
U(IJ) 0.0, 0.1 = C(86) TO C(81) 
DIST 1.39, 0.01 = C(81) TO C(82), C(82) TO C(83), C(83) TO C(84) 
DIST 1.39, 0.01 = C(84) TO C(85), C(85) TO C(86), C(86) TO C(81) 
ANGLE 0.0, 0.1 = MEAN P(1) TO IR(1) TO H(2), P(1) TO IR(1) TO CL(2) 
ANGLE 0.0, 0.1 = MEAN C(1) TO IR(1) TO H(2), C(1) TO IR(1) TO CL(2) 
DIST 1.5, 0.02 = IR(1) TO H(2) 
ANGLE 0.0, 0.1 = MEAN P(1) TO IR(1) TO H(3), P(1) TO IR(1) TO CL(3) 
ANGLE 0.0, 0.1 = MEAN C(1) TO IR(1) TO H(3), C(1) TO IR(1) TO CL(3) 
DIST 1.5, 0.02 = IR(1) TO H(3) 
ANGLE 0.0, 0.1 = MEAN P(1) TO IR(1) TO H(1), P(1) TO IR(1) TO CL(1) 
ANGLE 0.0, 0.1 = MEAN C(1) TO IR(1) TO H(1), C(1) TO IR(1) TO CL(1) 
DIST 1.5, 0.02 = IR(1) TO H(1) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;




####################################################################### 
# 
# 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_CMA005f(OB)
_database_code_depnum_ccdc_archive 'CCDC 1039765'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_audit_creation_date             14-09-29
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'C:\Users\Hill Group\Desktop\Jas At 14:39 on '
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          'toluene disordered'
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   13.1881(3)
_cell_length_b                   13.2047(2)
_cell_length_c                   21.6283(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.0755(17)
_cell_angle_gamma                90
_cell_volume                     3737.78(12)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -4.7710 6.5667 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C44 H38 Cl1 Ir1 N2 P2 
# Dc =      1.57 Fooo =   1760.00 Mu =     86.39 M =    884.42
# Found Formula = C44 H38 Cl1 Ir1 N2 P2 
# Dc =      1.57 FOOO =   1760.00 Mu =     86.39 M =    884.42

_chemical_formula_sum            'C44 H38 Cl1 Ir1 N2 P2'
_chemical_formula_moiety         'C37 H30 Cl1 Ir1 N2 P2, C7 H8'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         884.42


_cell_measurement_reflns_used    10677
_cell_measurement_theta_min      3
_cell_measurement_theta_max      72
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.041
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    8.639

# Sheldrick geometric approximatio 0.59 0.70 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.70
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Supernova, (Agilent Technologies, 2013)'
_computing_cell_refinement       'CrysAlis PRO, (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlis PRO, (Agilent Technologies, 2013)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            23422
_reflns_number_total             7277
_diffrn_reflns_av_R_equivalents  0.030
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7277 
# Theoretical number of reflections is about 14742 


_diffrn_reflns_theta_min         3.930
_diffrn_reflns_theta_max         72.175
_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        68.390
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   2.93
_oxford_diffrn_Wilson_scale      0.26

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.41
_refine_diff_density_max         2.37


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         7245
_refine_ls_number_restraints     54
_refine_ls_number_parameters     451
_oxford_refine_ls_R_factor_ref   0.0552
_refine_ls_wR_factor_ref         0.1338
_refine_ls_goodness_of_fit_ref   0.9862
_refine_ls_shift/su_max          0.0011493
_refine_ls_shift/su_mean         0.0000235


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7247
_refine_ls_R_factor_all          0.0552
_refine_ls_wR_factor_all         0.1339

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6158
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_gt          0.1260

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.271E+04 0.442E+04 0.286E+04 0.129E+04 334. 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cl1 Cl 0.68660(16) 0.36086(13) 0.26675(8) 0.0585 1.0000 Uani . . . . . .
Ir1 Ir 0.66783(2) 0.226588(19) 0.339099(11) 0.0384 1.0000 Uani . . . . . .
N1 N 0.6921(4) 0.1204(4) 0.4592(2) 0.0392 1.0000 Uani . . . . . .
N2 N 0.5941(4) 0.0309(4) 0.3808(2) 0.0374 1.0000 Uani . . . . . .
P1 P 0.78350(13) 0.28331(12) 0.41566(7) 0.0395 1.0000 Uani . . . . . .
P2 P 0.55517(13) 0.13900(12) 0.27409(7) 0.0386 1.0000 Uani . . . . . .
C1 C 0.6488(5) 0.1179(4) 0.3971(3) 0.0379 1.0000 Uani . . . . . .
C2 C 0.6753(5) 0.0487(5) 0.5049(3) 0.0403 1.0000 Uani . . . . . .
C3 C 0.7085(6) 0.0603(6) 0.5674(3) 0.0481 1.0000 Uani . . . . . .
C4 C 0.6919(6) -0.0157(6) 0.6096(3) 0.0553 1.0000 Uani . . . . . .
C5 C 0.6420(6) -0.1044(6) 0.5902(3) 0.0529 1.0000 Uani . . . . . .
C6 C 0.6059(5) -0.1196(5) 0.5266(3) 0.0454 1.0000 Uani . . . . . .
C7 C 0.5544(6) -0.2079(5) 0.5038(4) 0.0540 1.0000 Uani . . . . . .
C8 C 0.5196(7) -0.2170(5) 0.4429(4) 0.0543 1.0000 Uani . . . . . .
C9 C 0.5343(6) -0.1401(5) 0.3993(3) 0.0490 1.0000 Uani . . . . . .
C10 C 0.5825(5) -0.0525(5) 0.4198(3) 0.0415 1.0000 Uani . . . . . .
C11 C 0.6213(5) -0.0410(5) 0.4836(3) 0.0382 1.0000 Uani . . . . . .
C21 C 0.7518(6) 0.2106(5) 0.4822(3) 0.0482 1.0000 Uani . . . . . .
C22 C 0.5462(5) 0.0194(5) 0.3162(3) 0.0419 1.0000 Uani . . . . . .
C31 C 0.9166(6) 0.2581(6) 0.4063(4) 0.0518 1.0000 Uani . . . . . .
C32 C 0.9571(6) 0.3197(7) 0.3619(4) 0.0664 1.0000 Uani . . . . . .
C33 C 1.0574(8) 0.3037(10) 0.3496(5) 0.0847 1.0000 Uani . . . . . .
C34 C 1.1144(8) 0.2292(8) 0.3776(4) 0.0787 1.0000 Uani . . . . . .
C35 C 1.0745(7) 0.1679(8) 0.4205(4) 0.0736 1.0000 Uani . . . . . .
C36 C 0.9765(6) 0.1825(6) 0.4354(4) 0.0611 1.0000 Uani . . . . . .
C41 C 0.7904(5) 0.4135(5) 0.4439(3) 0.0444 1.0000 Uani . . . . . .
C42 C 0.7259(7) 0.4841(6) 0.4175(3) 0.0633 1.0000 Uani . . . . . .
C43 C 0.7283(9) 0.5825(6) 0.4369(4) 0.0791 1.0000 Uani . . . . . .
C44 C 0.7982(9) 0.6122(7) 0.4844(4) 0.0775 1.0000 Uani . . . . . .
C45 C 0.8659(7) 0.5428(8) 0.5124(5) 0.0790 1.0000 Uani . . . . . .
C46 C 0.8622(6) 0.4437(7) 0.4922(4) 0.0629 1.0000 Uani . . . . . .
C51 C 0.5879(5) 0.0980(5) 0.1983(3) 0.0434 1.0000 Uani . . . . . .
C52 C 0.5305(6) 0.0274(6) 0.1621(3) 0.0550 1.0000 Uani . . . . . .
C53 C 0.5616(8) -0.0048(7) 0.1051(4) 0.0692 1.0000 Uani . . . . . .
C54 C 0.6453(7) 0.0327(6) 0.0846(3) 0.0660 1.0000 Uani . . . . . .
C55 C 0.7016(7) 0.1041(7) 0.1201(4) 0.0703 1.0000 Uani . . . . . .
C56 C 0.6737(6) 0.1379(6) 0.1766(3) 0.0593 1.0000 Uani . . . . . .
C61 C 0.4241(5) 0.1855(5) 0.2596(3) 0.0441 1.0000 Uani . . . . . .
C62 C 0.3417(6) 0.1253(7) 0.2344(4) 0.0631 1.0000 Uani . . . . . .
C63 C 0.2437(7) 0.1660(8) 0.2251(4) 0.0728 1.0000 Uani . . . . . .
C64 C 0.2279(7) 0.2652(7) 0.2389(4) 0.0686 1.0000 Uani . . . . . .
C65 C 0.3056(7) 0.3238(6) 0.2647(5) 0.0700 1.0000 Uani . . . . . .
C66 C 0.4055(6) 0.2838(5) 0.2748(4) 0.0545 1.0000 Uani . . . . . .
C101 C 1.0352(13) 0.4698(13) 0.1837(8) 0.1399 1.0000 Uani D U . . . .
C102 C 0.9574(12) 0.3973(13) 0.1865(7) 0.1286 1.0000 Uani D U . . . .
C103 C 0.9606(13) 0.3109(15) 0.1471(8) 0.1722 1.0000 Uani D U . . . .
C104 C 1.0384(14) 0.3102(17) 0.1068(7) 0.1509 1.0000 Uani D U . . . .
C105 C 1.1131(17) 0.3868(15) 0.1045(9) 0.1709 1.0000 Uani D U . . . .
C106 C 1.1145(14) 0.4670(14) 0.1465(8) 0.1636 1.0000 Uani D U . . . .
C107 C 1.0456(17) 0.5617(16) 0.2345(10) 0.1780 1.0000 Uani . U . . . .
H31 H 0.7412 0.1192 0.5809 0.0579 1.0000 Uiso R . . . . .
H41 H 0.7150 -0.0064 0.6517 0.0657 1.0000 Uiso R . . . . .
H51 H 0.6314 -0.1550 0.6193 0.0641 1.0000 Uiso R . . . . .
H71 H 0.5460 -0.2601 0.5308 0.0650 1.0000 Uiso R . . . . .
H81 H 0.4861 -0.2760 0.4287 0.0650 1.0000 Uiso R . . . . .
H91 H 0.5118 -0.1488 0.3573 0.0589 1.0000 Uiso R . . . . .
H211 H 0.8135 0.1895 0.5081 0.0581 1.0000 Uiso R . . . . .
H212 H 0.7104 0.2524 0.5067 0.0579 1.0000 Uiso R . . . . .
H221 H 0.5810 -0.0335 0.2957 0.0498 1.0000 Uiso R . . . . .
H222 H 0.4753 0.0012 0.3166 0.0500 1.0000 Uiso R . . . . .
H321 H 0.9177 0.3707 0.3412 0.0798 1.0000 Uiso R . . . . .
H331 H 1.0844 0.3458 0.3212 0.1020 1.0000 Uiso R . . . . .
H341 H 1.1805 0.2188 0.3685 0.0949 1.0000 Uiso R . . . . .
H351 H 1.1136 0.1169 0.4403 0.0880 1.0000 Uiso R . . . . .
H361 H 0.9509 0.1412 0.4648 0.0728 1.0000 Uiso R . . . . .
H421 H 0.6787 0.4654 0.3842 0.0761 1.0000 Uiso R . . . . .
H431 H 0.6823 0.6291 0.4180 0.0949 1.0000 Uiso R . . . . .
H441 H 0.8010 0.6792 0.4981 0.0931 1.0000 Uiso R . . . . .
H451 H 0.9143 0.5629 0.5444 0.0951 1.0000 Uiso R . . . . .
H461 H 0.9085 0.3971 0.5106 0.0760 1.0000 Uiso R . . . . .
H521 H 0.4717 0.0016 0.1755 0.0660 1.0000 Uiso R . . . . .
H531 H 0.5235 -0.0527 0.0813 0.0831 1.0000 Uiso R . . . . .
H541 H 0.6649 0.0103 0.0470 0.0789 1.0000 Uiso R . . . . .
H551 H 0.7596 0.1309 0.1058 0.0843 1.0000 Uiso R . . . . .
H561 H 0.7115 0.1877 0.1993 0.0709 1.0000 Uiso R . . . . .
H621 H 0.3521 0.0579 0.2240 0.0758 1.0000 Uiso R . . . . .
H631 H 0.1892 0.1254 0.2096 0.0870 1.0000 Uiso R . . . . .
H641 H 0.1626 0.2931 0.2303 0.0820 1.0000 Uiso R . . . . .
H651 H 0.2936 0.3905 0.2753 0.0842 1.0000 Uiso R . . . . .
H661 H 0.4587 0.3254 0.2920 0.0648 1.0000 Uiso R . . . . .
H1021 H 0.9070 0.4056 0.2121 0.1550 1.0000 Uiso R . . . . .
H1031 H 0.9159 0.2555 0.1490 0.2070 1.0000 Uiso . . . . . .
H1041 H 1.0405 0.2557 0.0801 0.1820 1.0000 Uiso . . . . . .
H1051 H 1.1608 0.3843 0.0759 0.2060 1.0000 Uiso R . . . . .
H1061 H 1.1657 0.5159 0.1501 0.1983 1.0000 Uiso R . . . . .
H1071 H 1.1149 0.5857 0.2404 0.2681 1.0000 Uiso . . . . . .
H1072 H 1.0267 0.5378 0.2743 0.2680 1.0000 Uiso . . . . . .
H1073 H 0.9999 0.6156 0.2195 0.2681 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.179(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 . Ir1 . 2.3977(16) yes
Ir1 . P1 . 2.2377(16) yes
Ir1 . P2 . 2.2376(16) yes
Ir1 . C1 . 1.943(6) yes
N1 . C1 . 1.393(7) yes
N1 . C2 . 1.406(8) yes
N1 . C21 . 1.480(8) yes
N2 . C1 . 1.378(8) yes
N2 . C10 . 1.408(8) yes
N2 . C22 . 1.468(7) yes
P1 . C21 . 1.822(7) yes
P1 . C31 . 1.822(8) yes
P1 . C41 . 1.823(7) yes
P2 . C22 . 1.834(6) yes
P2 . C51 . 1.828(6) yes
P2 . C61 . 1.825(7) yes
C2 . C3 . 1.375(9) yes
C2 . C11 . 1.430(9) yes
C3 . C4 . 1.392(10) yes
C3 . H31 . 0.919 no
C4 . C5 . 1.383(11) yes
C4 . H41 . 0.932 no
C5 . C6 . 1.415(10) yes
C5 . H51 . 0.941 no
C6 . C7 . 1.407(11) yes
C6 . C11 . 1.424(8) yes
C7 . C8 . 1.347(11) yes
C7 . H71 . 0.918 no
C8 . C9 . 1.416(9) yes
C8 . H81 . 0.928 no
C9 . C10 . 1.367(9) yes
C9 . H91 . 0.926 no
C10 . C11 . 1.419(9) yes
C21 . H211 . 0.970 no
C21 . H212 . 0.977 no
C22 . H221 . 0.972 no
C22 . H222 . 0.966 no
C31 . C32 . 1.412(11) yes
C31 . C36 . 1.377(11) yes
C32 . C33 . 1.397(12) yes
C32 . H321 . 0.931 no
C33 . C34 . 1.337(14) yes
C33 . H331 . 0.931 no
C34 . C35 . 1.384(14) yes
C34 . H341 . 0.928 no
C35 . C36 . 1.383(12) yes
C35 . H351 . 0.921 no
C36 . H361 . 0.930 no
C41 . C42 . 1.341(10) yes
C41 . C46 . 1.379(10) yes
C42 . C43 . 1.366(11) yes
C42 . H421 . 0.925 no
C43 . C44 . 1.350(14) yes
C43 . H431 . 0.924 no
C44 . C45 . 1.367(15) yes
C44 . H441 . 0.932 no
C45 . C46 . 1.379(12) yes
C45 . H451 . 0.922 no
C46 . H461 . 0.923 no
C51 . C52 . 1.382(9) yes
C51 . C56 . 1.382(10) yes
C52 . C53 . 1.413(10) yes
C52 . H521 . 0.925 no
C53 . C54 . 1.334(12) yes
C53 . H531 . 0.924 no
C54 . C55 . 1.375(12) yes
C54 . H541 . 0.931 no
C55 . C56 . 1.393(10) yes
C55 . H551 . 0.929 no
C56 . H561 . 0.927 no
C61 . C62 . 1.401(11) yes
C61 . C66 . 1.368(10) yes
C62 . C63 . 1.392(11) yes
C62 . H621 . 0.932 no
C63 . C64 . 1.365(13) yes
C63 . H631 . 0.925 no
C64 . C65 . 1.348(14) yes
C64 . H641 . 0.934 no
C65 . C66 . 1.412(12) yes
C65 . H651 . 0.929 no
C66 . H661 . 0.932 no
C101 . C102 . 1.410(7) yes
C101 . C106 . 1.396(7) yes
C101 . C107 . 1.63(3) yes
C102 . C103 . 1.428(7) yes
C102 . H1021 . 0.923 no
C103 . C104 . 1.427(7) yes
C103 . H1031 . 0.944 no
C104 . C105 . 1.417(7) yes
C104 . H1041 . 0.925 no
C105 . C106 . 1.395(7) yes
C105 . H1051 . 0.935 no
C106 . H1061 . 0.930 no
C107 . H1071 . 0.962 no
C107 . H1072 . 0.976 no
C107 . H1073 . 0.963 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Ir1 . P1 . 96.87(6) yes
Cl1 . Ir1 . P2 . 94.94(6) yes
P1 . Ir1 . P2 . 167.76(6) yes
Cl1 . Ir1 . C1 . 178.50(18) yes
P1 . Ir1 . C1 . 84.27(18) yes
P2 . Ir1 . C1 . 83.98(18) yes
C1 . N1 . C2 . 125.5(5) yes
C1 . N1 . C21 . 118.8(5) yes
C2 . N1 . C21 . 115.3(5) yes
C1 . N2 . C10 . 126.2(5) yes
C1 . N2 . C22 . 118.7(5) yes
C10 . N2 . C22 . 115.1(5) yes
Ir1 . P1 . C21 . 101.9(2) yes
Ir1 . P1 . C31 . 115.8(2) yes
C21 . P1 . C31 . 108.1(4) yes
Ir1 . P1 . C41 . 124.4(2) yes
C21 . P1 . C41 . 103.8(3) yes
C31 . P1 . C41 . 101.6(3) yes
Ir1 . P2 . C22 . 102.2(2) yes
Ir1 . P2 . C51 . 120.3(2) yes
C22 . P2 . C51 . 103.1(3) yes
Ir1 . P2 . C61 . 118.4(2) yes
C22 . P2 . C61 . 104.9(3) yes
C51 . P2 . C61 . 105.6(3) yes
N1 . C1 . N2 . 113.9(5) yes
N1 . C1 . Ir1 . 122.3(4) yes
N2 . C1 . Ir1 . 123.7(4) yes
N1 . C2 . C3 . 123.9(6) yes
N1 . C2 . C11 . 116.5(5) yes
C3 . C2 . C11 . 119.6(6) yes
C2 . C3 . C4 . 120.5(7) yes
C2 . C3 . H31 . 119.1 no
C4 . C3 . H31 . 120.4 no
C3 . C4 . C5 . 121.3(7) yes
C3 . C4 . H41 . 119.1 no
C5 . C4 . H41 . 119.6 no
C4 . C5 . C6 . 120.4(6) yes
C4 . C5 . H51 . 120.3 no
C6 . C5 . H51 . 119.3 no
C5 . C6 . C7 . 123.2(6) yes
C5 . C6 . C11 . 118.2(6) yes
C7 . C6 . C11 . 118.5(6) yes
C6 . C7 . C8 . 120.5(6) yes
C6 . C7 . H71 . 119.4 no
C8 . C7 . H71 . 120.1 no
C7 . C8 . C9 . 122.0(7) yes
C7 . C8 . H81 . 119.3 no
C9 . C8 . H81 . 118.7 no
C8 . C9 . C10 . 119.1(6) yes
C8 . C9 . H91 . 120.7 no
C10 . C9 . H91 . 120.2 no
N2 . C10 . C9 . 123.2(6) yes
N2 . C10 . C11 . 116.5(5) yes
C9 . C10 . C11 . 120.3(6) yes
C2 . C11 . C6 . 119.9(6) yes
C2 . C11 . C10 . 120.5(5) yes
C6 . C11 . C10 . 119.5(6) yes
N1 . C21 . P1 . 108.8(4) yes
N1 . C21 . H211 . 109.7 no
P1 . C21 . H211 . 110.5 no
N1 . C21 . H212 . 109.1 no
P1 . C21 . H212 . 109.2 no
H211 . C21 . H212 . 109.5 no
N2 . C22 . P2 . 109.7(4) yes
N2 . C22 . H221 . 109.6 no
P2 . C22 . H221 . 109.2 no
N2 . C22 . H222 . 108.7 no
P2 . C22 . H222 . 109.9 no
H221 . C22 . H222 . 109.7 no
P1 . C31 . C32 . 114.9(6) yes
P1 . C31 . C36 . 126.0(7) yes
C32 . C31 . C36 . 119.0(7) yes
C31 . C32 . C33 . 119.3(8) yes
C31 . C32 . H321 . 120.5 no
C33 . C32 . H321 . 120.2 no
C32 . C33 . C34 . 121.2(10) yes
C32 . C33 . H331 . 119.0 no
C34 . C33 . H331 . 119.9 no
C33 . C34 . C35 . 119.7(9) yes
C33 . C34 . H341 . 120.2 no
C35 . C34 . H341 . 120.1 no
C34 . C35 . C36 . 121.2(8) yes
C34 . C35 . H351 . 120.1 no
C36 . C35 . H351 . 118.7 no
C35 . C36 . C31 . 119.6(8) yes
C35 . C36 . H361 . 120.3 no
C31 . C36 . H361 . 120.1 no
P1 . C41 . C42 . 120.7(6) yes
P1 . C41 . C46 . 121.9(6) yes
C42 . C41 . C46 . 117.5(7) yes
C41 . C42 . C43 . 122.8(8) yes
C41 . C42 . H421 . 118.5 no
C43 . C42 . H421 . 118.7 no
C42 . C43 . C44 . 119.9(9) yes
C42 . C43 . H431 . 120.6 no
C44 . C43 . H431 . 119.6 no
C43 . C44 . C45 . 119.3(8) yes
C43 . C44 . H441 . 120.9 no
C45 . C44 . H441 . 119.8 no
C44 . C45 . C46 . 120.0(9) yes
C44 . C45 . H451 . 119.6 no
C46 . C45 . H451 . 120.4 no
C41 . C46 . C45 . 120.6(9) yes
C41 . C46 . H461 . 119.4 no
C45 . C46 . H461 . 120.0 no
P2 . C51 . C52 . 122.3(5) yes
P2 . C51 . C56 . 119.0(5) yes
C52 . C51 . C56 . 118.7(6) yes
C51 . C52 . C53 . 119.9(7) yes
C51 . C52 . H521 . 119.5 no
C53 . C52 . H521 . 120.6 no
C52 . C53 . C54 . 121.3(8) yes
C52 . C53 . H531 . 119.6 no
C54 . C53 . H531 . 119.1 no
C53 . C54 . C55 . 118.7(7) yes
C53 . C54 . H541 . 120.1 no
C55 . C54 . H541 . 121.2 no
C54 . C55 . C56 . 121.8(8) yes
C54 . C55 . H551 . 119.1 no
C56 . C55 . H551 . 119.1 no
C55 . C56 . C51 . 119.4(7) yes
C55 . C56 . H561 . 120.5 no
C51 . C56 . H561 . 120.1 no
P2 . C61 . C62 . 123.3(5) yes
P2 . C61 . C66 . 118.1(6) yes
C62 . C61 . C66 . 118.6(7) yes
C61 . C62 . C63 . 119.9(8) yes
C61 . C62 . H621 . 120.3 no
C63 . C62 . H621 . 119.7 no
C62 . C63 . C64 . 120.2(9) yes
C62 . C63 . H631 . 119.6 no
C64 . C63 . H631 . 120.2 no
C63 . C64 . C65 . 120.8(8) yes
C63 . C64 . H641 . 119.7 no
C65 . C64 . H641 . 119.4 no
C64 . C65 . C66 . 119.8(8) yes
C64 . C65 . H651 . 120.2 no
C66 . C65 . H651 . 120.0 no
C65 . C66 . C61 . 120.6(8) yes
C65 . C66 . H661 . 118.9 no
C61 . C66 . H661 . 120.5 no
C102 . C101 . C106 . 127.4(19) yes
C102 . C101 . C107 . 118.5(16) yes
C106 . C101 . C107 . 113.7(17) yes
C101 . C102 . C103 . 116.2(17) yes
C101 . C102 . H1021 . 121.8 no
C103 . C102 . H1021 . 122.0 no
C102 . C103 . C104 . 116.6(18) yes
C102 . C103 . H1031 . 122.0 no
C104 . C103 . H1031 . 121.4 no
C103 . C104 . C105 . 125(2) yes
C103 . C104 . H1041 . 117.8 no
C105 . C104 . H1041 . 117.4 no
C104 . C105 . C106 . 118(2) yes
C104 . C105 . H1051 . 121.7 no
C106 . C105 . H1051 . 120.1 no
C101 . C106 . C105 . 116(2) yes
C101 . C106 . H1061 . 121.4 no
C105 . C106 . H1061 . 122.1 no
C101 . C107 . H1071 . 109.5 no
C101 . C107 . H1072 . 110.1 no
H1071 . C107 . H1072 . 109.4 no
C101 . C107 . H1073 . 108.9 no
H1071 . C107 . H1073 . 110.2 no
H1072 . C107 . H1073 . 108.7 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 29/09/14 at 22:57:23
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 29/09/14 at 22:57:23
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
U(IJ) 0.0, 0.02 = C(101) TO C(102) 
U(IJ) 0.0, 0.02 = C(102) TO C(103) 
U(IJ) 0.0, 0.02 = C(103) TO C(104) 
U(IJ) 0.0, 0.02 = C(104) TO C(105) 
U(IJ) 0.0, 0.02 = C(105) TO C(106) 
U(IJ) 0.0, 0.02 = C(106) TO C(107) 
U(IJ) 0.0, 0.02 = C(107) TO C(101) 
REM 
DIST 0.0, 0.01 = MEAN C(101) TO C(102), C(102) TO C(103) 
DIST 0.0, 0.01 = MEAN C(102) TO C(103), C(103) TO C(104) 
DIST 0.0, 0.01 = MEAN C(103) TO C(104), C(104) TO C(105) 
DIST 0.0, 0.01 = MEAN C(104) TO C(105), C(105) TO C(106) 
DIST 0.0, 0.01 = MEAN C(105) TO C(106), C(106) TO C(101) 
DIST 0.0, 0.01 = MEAN C(106) TO C(101), C(101) TO C(102) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-1 2 3 x .

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# 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_CMA011
_database_code_depnum_ccdc_archive 'CCDC 1039772'
_audit_update_record             
;
2017-10-11 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_audit_creation_date             14-04-08
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 'CMA011 At 14:51 on 8/ 4'
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   15.2252(2)
_cell_length_b                   23.9867(4)
_cell_length_c                   15.3547(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.9066(9)
_cell_angle_gamma                90
_cell_volume                     5604.47(14)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z
-x+1/2,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C58 H63 Cl7 Ir2 N2 P2 
# Dc =      1.76 Fooo =   2912.00 Mu =     51.75 M =   1482.71
# Found Formula = C58 H63 Cl7 Ir2 N2 P2 
# Dc =      1.76 FOOO =   2912.00 Mu =     51.75 M =   1482.71

_chemical_formula_sum            'C58 H63 Cl7 Ir2 N2 P2'
_chemical_formula_moiety         'C57 H62 Cl4 Ir2 N2 P2, C1 H1 Cl3'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         1482.71


_cell_measurement_reflns_used    74484
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25
_cell_measurement_temperature    200

_exptl_crystal_description       lath
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.070
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_max          0.190

_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2912
_exptl_absorpt_coefficient_mu    5.175

# Sheldrick geometric approximatio 0.57 0.70 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.70

# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            86883
_reflns_number_total             9877
_diffrn_reflns_av_R_equivalents  0.091
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9877 
# Theoretical number of reflections is about 19799 


_diffrn_reflns_theta_min         2.560
_diffrn_reflns_theta_max         25.025
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -18
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              28
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   3.27
_oxford_diffrn_Wilson_scale      214.43

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.83
_refine_diff_density_max         2.33


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         9863
_refine_ls_number_restraints     0
_refine_ls_number_parameters     640
_oxford_refine_ls_R_factor_ref   0.0692
_refine_ls_wR_factor_ref         0.1272
_refine_ls_goodness_of_fit_ref   0.9639
_refine_ls_shift/su_max          0.0037541
_refine_ls_shift/su_mean         0.0000781


# The values computed from all data 
_oxford_reflns_number_all        9863
_refine_ls_R_factor_all          0.0692
_refine_ls_wR_factor_all         0.1272

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7367
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_gt          0.1043

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 10.8 15.7 7.82 2.19 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cl1 Cl 0.10471(17) 0.66159(12) 0.40826(16) 0.0584 1.0000 Uani . . . . . .
Cl2 Cl 0.05896(17) 0.75365(10) 0.25246(17) 0.0545 1.0000 Uani . . . . . .
Cl3 Cl 0.2509(2) 0.41518(14) 0.3684(2) 0.0726 1.0000 Uani . . . . . .
Cl4 Cl 0.21949(19) 0.30887(13) 0.2272(2) 0.0796 1.0000 Uani . . . . . .
Cl101 Cl 0.6603(4) 0.4976(2) 0.4020(4) 0.1350 1.0000 Uani . . . . . .
Cl102 Cl 0.6953(4) 0.4268(3) 0.5525(4) 0.1559 1.0000 Uani . . . . . .
Cl103 Cl 0.8213(6) 0.4431(3) 0.4273(6) 0.2200 1.0000 Uani . . . . . .
Ir1 Ir -0.02420(2) 0.680830(15) 0.31928(2) 0.0400 1.0000 Uani . . . . . .
Ir2 Ir 0.34499(2) 0.347393(16) 0.30347(2) 0.0440 1.0000 Uani . . . . . .
N1 N 0.1814(5) 0.5824(3) 0.1457(5) 0.0416 1.0000 Uani . . . . . .
N2 N 0.2402(5) 0.4932(3) 0.1157(5) 0.0415 1.0000 Uani . . . . . .
P1 P 0.02591(14) 0.61736(9) 0.22075(14) 0.0363 1.0000 Uani . . . . . .
P2 P 0.35683(15) 0.40756(10) 0.18698(16) 0.0395 1.0000 Uani . . . . . .
C1 C 0.2374(6) 0.5373(4) 0.1787(6) 0.0465 1.0000 Uani . . . . . .
C2 C 0.2050(6) 0.6042(4) 0.0647(6) 0.0394 1.0000 Uani . . . . . .
C3 C 0.1889(7) 0.6576(4) 0.0386(7) 0.0509 1.0000 Uani . . . . . .
C4 C 0.2109(8) 0.6750(5) -0.0450(7) 0.0597 1.0000 Uani . . . . . .
C5 C 0.2454(7) 0.6395(5) -0.1042(7) 0.0575 1.0000 Uani . . . . . .
C6 C 0.2618(6) 0.5836(4) -0.0795(6) 0.0484 1.0000 Uani . . . . . .
C7 C 0.2923(7) 0.5435(5) -0.1398(7) 0.0542 1.0000 Uani . . . . . .
C8 C 0.3014(6) 0.4892(5) -0.1160(7) 0.0537 1.0000 Uani . . . . . .
C9 C 0.2839(6) 0.4713(4) -0.0327(6) 0.0468 1.0000 Uani . . . . . .
C10 C 0.2578(6) 0.5086(4) 0.0302(6) 0.0404 1.0000 Uani . . . . . .
C11 C 0.2434(6) 0.5649(4) 0.0070(6) 0.0418 1.0000 Uani . . . . . .
C21 C 0.1474(6) 0.6193(4) 0.2126(6) 0.0408 1.0000 Uani . . . . . .
C22 C 0.2460(6) 0.4362(4) 0.1475(6) 0.0442 1.0000 Uani . . . . . .
C31 C 0.0060(6) 0.5448(4) 0.2498(6) 0.0423 1.0000 Uani . . . . . .
C32 C -0.0590(7) 0.5121(4) 0.2092(6) 0.0492 1.0000 Uani . . . . . .
C33 C -0.0703(8) 0.4571(5) 0.2340(8) 0.0648 1.0000 Uani . . . . . .
C34 C -0.0207(9) 0.4347(5) 0.3026(9) 0.0717 1.0000 Uani . . . . . .
C35 C 0.0414(7) 0.4677(5) 0.3449(9) 0.0688 1.0000 Uani . . . . . .
C36 C 0.0537(6) 0.5223(4) 0.3209(7) 0.0522 1.0000 Uani . . . . . .
C41 C -0.0143(6) 0.6238(4) 0.1079(6) 0.0392 1.0000 Uani . . . . . .
C42 C -0.0020(6) 0.5822(4) 0.0469(6) 0.0473 1.0000 Uani . . . . . .
C43 C -0.0251(8) 0.5908(5) -0.0391(7) 0.0613 1.0000 Uani . . . . . .
C44 C -0.0633(9) 0.6405(5) -0.0653(7) 0.0656 1.0000 Uani . . . . . .
C45 C -0.0760(8) 0.6818(5) -0.0069(8) 0.0631 1.0000 Uani . . . . . .
C46 C -0.0519(7) 0.6737(4) 0.0804(7) 0.0515 1.0000 Uani . . . . . .
C51 C 0.4217(6) 0.4711(4) 0.2046(6) 0.0411 1.0000 Uani . . . . . .
C52 C 0.4514(6) 0.5022(4) 0.1367(7) 0.0491 1.0000 Uani . . . . . .
C53 C 0.4917(7) 0.5533(5) 0.1529(8) 0.0603 1.0000 Uani . . . . . .
C54 C 0.5020(8) 0.5736(5) 0.2356(10) 0.0711 1.0000 Uani . . . . . .
C55 C 0.4724(8) 0.5430(5) 0.3027(8) 0.0636 1.0000 Uani . . . . . .
C56 C 0.4327(8) 0.4911(4) 0.2899(7) 0.0601 1.0000 Uani . . . . . .
C61 C 0.4065(6) 0.3727(4) 0.0953(6) 0.0443 1.0000 Uani . . . . . .
C62 C 0.4944(7) 0.3782(4) 0.0767(6) 0.0512 1.0000 Uani . . . . . .
C63 C 0.5297(8) 0.3479(5) 0.0104(8) 0.0625 1.0000 Uani . . . . . .
C64 C 0.4803(10) 0.3149(5) -0.0426(8) 0.0708 1.0000 Uani . . . . . .
C65 C 0.3925(11) 0.3088(5) -0.0260(8) 0.0756 1.0000 Uani . . . . . .
C66 C 0.3550(8) 0.3369(4) 0.0433(7) 0.0558 1.0000 Uani . . . . . .
C70 C -0.1532(6) 0.7190(5) 0.3032(9) 0.0642 1.0000 Uani . . . . . .
C71 C -0.1166(7) 0.7373(5) 0.3858(9) 0.0629 1.0000 Uani . . . . . .
C72 C -0.1030(8) 0.6905(6) 0.4383(8) 0.0711 1.0000 Uani . . . . . .
C73 C -0.1270(6) 0.6420(5) 0.3895(7) 0.0547 1.0000 Uani . . . . . .
C74 C -0.1618(6) 0.6599(5) 0.3091(7) 0.0520 1.0000 Uani . . . . . .
C75 C -0.1863(9) 0.7564(8) 0.2332(13) 0.1214 1.0000 Uani . . . . . .
C76 C -0.1007(12) 0.7963(7) 0.4140(15) 0.1227 1.0000 Uani . . . . . .
C77 C -0.0677(9) 0.6874(8) 0.5317(9) 0.0973 1.0000 Uani . . . . . .
C78 C -0.1273(9) 0.5825(6) 0.4258(10) 0.0805 1.0000 Uani . . . . . .
C79 C -0.2111(7) 0.6241(6) 0.2423(9) 0.0826 1.0000 Uani . . . . . .
C80 C 0.4402(7) 0.2804(4) 0.2983(6) 0.0499 1.0000 Uani . . . . . .
C81 C 0.3774(7) 0.2648(5) 0.3631(7) 0.0570 1.0000 Uani . . . . . .
C82 C 0.3789(7) 0.3039(5) 0.4298(8) 0.0605 1.0000 Uani . . . . . .
C83 C 0.4417(7) 0.3468(4) 0.4098(6) 0.0514 1.0000 Uani . . . . . .
C84 C 0.4831(6) 0.3296(4) 0.3299(6) 0.0502 1.0000 Uani . . . . . .
C85 C 0.4659(10) 0.2461(5) 0.2234(8) 0.0775 1.0000 Uani . . . . . .
C86 C 0.3199(9) 0.2139(5) 0.3589(10) 0.0840 1.0000 Uani . . . . . .
C87 C 0.3245(10) 0.3046(7) 0.5091(9) 0.0964 1.0000 Uani . . . . . .
C88 C 0.4671(10) 0.3951(5) 0.4662(8) 0.0812 1.0000 Uani . . . . . .
C89 C 0.5629(7) 0.3552(6) 0.2926(8) 0.0742 1.0000 Uani . . . . . .
C101 C 0.7378(10) 0.4702(7) 0.4826(15) 0.1222 1.0000 Uani . . . . . .
H11 H 0.2965 0.5514 0.1913 0.0560 1.0000 Uiso . . . . . .
H12 H 0.2136 0.5228 0.2319 0.0558 1.0000 Uiso . . . . . .
H31 H 0.1634 0.6825 0.0764 0.0609 1.0000 Uiso . . . . . .
H41 H 0.2021 0.7123 -0.0604 0.0710 1.0000 Uiso . . . . . .
H51 H 0.2580 0.6519 -0.1597 0.0690 1.0000 Uiso . . . . . .
H71 H 0.3058 0.5547 -0.1957 0.0651 1.0000 Uiso . . . . . .
H81 H 0.3192 0.4634 -0.1567 0.0639 1.0000 Uiso . . . . . .
H91 H 0.2889 0.4338 -0.0193 0.0560 1.0000 Uiso . . . . . .
H211 H 0.1640 0.6574 0.2006 0.0488 1.0000 Uiso . . . . . .
H212 H 0.1726 0.6083 0.2685 0.0490 1.0000 Uiso . . . . . .
H222 H 0.2073 0.4334 0.1962 0.0530 1.0000 Uiso . . . . . .
H221 H 0.2241 0.4122 0.1008 0.0529 1.0000 Uiso . . . . . .
H321 H -0.0944 0.5271 0.1648 0.0578 1.0000 Uiso . . . . . .
H331 H -0.1114 0.4350 0.2044 0.0770 1.0000 Uiso . . . . . .
H341 H -0.0290 0.3979 0.3197 0.0860 1.0000 Uiso . . . . . .
H351 H 0.0753 0.4530 0.3906 0.0819 1.0000 Uiso . . . . . .
H361 H 0.0931 0.5443 0.3528 0.0622 1.0000 Uiso . . . . . .
H421 H 0.0219 0.5483 0.0645 0.0570 1.0000 Uiso . . . . . .
H431 H -0.0148 0.5629 -0.0799 0.0740 1.0000 Uiso . . . . . .
H441 H -0.0803 0.6454 -0.1237 0.0790 1.0000 Uiso . . . . . .
H451 H -0.1009 0.7156 -0.0252 0.0750 1.0000 Uiso . . . . . .
H461 H -0.0610 0.7019 0.1206 0.0619 1.0000 Uiso . . . . . .
H521 H 0.4440 0.4890 0.0794 0.0591 1.0000 Uiso . . . . . .
H531 H 0.5121 0.5741 0.1061 0.0731 1.0000 Uiso . . . . . .
H541 H 0.5284 0.6080 0.2462 0.0860 1.0000 Uiso . . . . . .
H551 H 0.4790 0.5567 0.3595 0.0751 1.0000 Uiso . . . . . .
H561 H 0.4132 0.4703 0.3366 0.0719 1.0000 Uiso . . . . . .
H621 H 0.5297 0.4028 0.1089 0.0609 1.0000 Uiso . . . . . .
H631 H 0.5898 0.3502 0.0018 0.0750 1.0000 Uiso . . . . . .
H641 H 0.5049 0.2966 -0.0893 0.0850 1.0000 Uiso . . . . . .
H651 H 0.3574 0.2856 -0.0611 0.0890 1.0000 Uiso . . . . . .
H661 H 0.2954 0.3315 0.0550 0.0679 1.0000 Uiso . . . . . .
H751 H -0.2050 0.7348 0.1832 0.1799 1.0000 Uiso . . . . . .
H753 H -0.2347 0.7778 0.2527 0.1800 1.0000 Uiso . . . . . .
H752 H -0.1401 0.7817 0.2169 0.1799 1.0000 Uiso . . . . . .
H761 H -0.1340 0.8044 0.4648 0.1830 1.0000 Uiso . . . . . .
H763 H -0.1182 0.8208 0.3674 0.1830 1.0000 Uiso . . . . . .
H762 H -0.0391 0.8014 0.4282 0.1831 1.0000 Uiso . . . . . .
H771 H -0.1095 0.6693 0.5674 0.1450 1.0000 Uiso . . . . . .
H772 H -0.0579 0.7246 0.5530 0.1450 1.0000 Uiso . . . . . .
H773 H -0.0133 0.6671 0.5343 0.1450 1.0000 Uiso . . . . . .
H782 H -0.1341 0.5561 0.3791 0.1210 1.0000 Uiso . . . . . .
H781 H -0.1749 0.5779 0.4648 0.1210 1.0000 Uiso . . . . . .
H783 H -0.0727 0.5753 0.4572 0.1211 1.0000 Uiso . . . . . .
H792 H -0.1906 0.5863 0.2460 0.1240 1.0000 Uiso . . . . . .
H791 H -0.2727 0.6247 0.2528 0.1240 1.0000 Uiso . . . . . .
H793 H -0.2021 0.6384 0.1850 0.1240 1.0000 Uiso . . . . . .
H851 H 0.4871 0.2696 0.1782 0.1159 1.0000 Uiso . . . . . .
H853 H 0.5112 0.2204 0.2417 0.1159 1.0000 Uiso . . . . . .
H852 H 0.4157 0.2254 0.2018 0.1159 1.0000 Uiso . . . . . .
H861 H 0.2603 0.2240 0.3695 0.1270 1.0000 Uiso . . . . . .
H863 H 0.3400 0.1875 0.4023 0.1271 1.0000 Uiso . . . . . .
H862 H 0.3230 0.1971 0.3024 0.1271 1.0000 Uiso . . . . . .
H871 H 0.3043 0.3418 0.5194 0.1469 1.0000 Uiso . . . . . .
H872 H 0.3587 0.2918 0.5586 0.1470 1.0000 Uiso . . . . . .
H873 H 0.2745 0.2805 0.4996 0.1469 1.0000 Uiso . . . . . .
H882 H 0.5149 0.4156 0.4408 0.1230 1.0000 Uiso . . . . . .
H881 H 0.4865 0.3822 0.5228 0.1229 1.0000 Uiso . . . . . .
H883 H 0.4182 0.4196 0.4725 0.1230 1.0000 Uiso . . . . . .
H892 H 0.5553 0.3948 0.2869 0.1100 1.0000 Uiso . . . . . .
H891 H 0.6129 0.3482 0.3300 0.1098 1.0000 Uiso . . . . . .
H893 H 0.5732 0.3395 0.2363 0.1100 1.0000 Uiso . . . . . .
H1011 H 0.7611 0.5019 0.5167 0.1449 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.070052(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 . Ir1 . 2.399(2) yes
Cl2 . Ir1 . 2.407(2) yes
Cl3 . Ir2 . 2.405(3) yes
Cl4 . Ir2 . 2.394(3) yes
Cl101 . C101 . 1.81(2) yes
Cl102 . C101 . 1.644(19) yes
Cl103 . C101 . 1.68(2) yes
Ir1 . P1 . 2.295(2) yes
Ir1 . C70 . 2.174(10) yes
Ir1 . C71 . 2.226(9) yes
Ir1 . C72 . 2.231(10) yes
Ir1 . C73 . 2.143(10) yes
Ir1 . C74 . 2.155(9) yes
Ir2 . P2 . 2.310(2) yes
Ir2 . C80 . 2.166(9) yes
Ir2 . C81 . 2.231(10) yes
Ir2 . C82 . 2.247(11) yes
Ir2 . C83 . 2.162(9) yes
Ir2 . C84 . 2.171(9) yes
N1 . C1 . 1.459(11) yes
N1 . C2 . 1.407(11) yes
N1 . C21 . 1.465(11) yes
N2 . C1 . 1.434(12) yes
N2 . C10 . 1.398(11) yes
N2 . C22 . 1.453(11) yes
P1 . C21 . 1.858(9) yes
P1 . C31 . 1.825(10) yes
P1 . C41 . 1.824(9) yes
P2 . C22 . 1.903(9) yes
P2 . C51 . 1.831(9) yes
P2 . C61 . 1.823(9) yes
C1 . H11 . 0.974 no
C1 . H12 . 0.969 no
C2 . C3 . 1.361(13) yes
C2 . C11 . 1.433(13) yes
C3 . C4 . 1.403(15) yes
C3 . H31 . 0.925 no
C4 . C5 . 1.363(16) yes
C4 . H41 . 0.934 no
C5 . C6 . 1.414(14) yes
C5 . H51 . 0.930 no
C6 . C7 . 1.423(14) yes
C6 . C11 . 1.438(13) yes
C7 . C8 . 1.358(15) yes
C7 . H71 . 0.929 no
C8 . C9 . 1.384(14) yes
C8 . H81 . 0.926 no
C9 . C10 . 1.385(13) yes
C9 . H91 . 0.925 no
C10 . C11 . 1.412(13) yes
C21 . H211 . 0.967 no
C21 . H212 . 0.965 no
C22 . H222 . 0.970 no
C22 . H221 . 0.970 no
C31 . C32 . 1.393(13) yes
C31 . C36 . 1.399(13) yes
C32 . C33 . 1.384(14) yes
C32 . H321 . 0.929 no
C33 . C34 . 1.386(17) yes
C33 . H331 . 0.927 no
C34 . C35 . 1.379(17) yes
C34 . H341 . 0.929 no
C35 . C36 . 1.374(15) yes
C35 . H351 . 0.928 no
C36 . H361 . 0.926 no
C41 . C42 . 1.385(13) yes
C41 . C46 . 1.387(13) yes
C42 . C43 . 1.372(13) yes
C42 . H421 . 0.927 no
C43 . C44 . 1.381(17) yes
C43 . H431 . 0.934 no
C44 . C45 . 1.354(17) yes
C44 . H441 . 0.932 no
C45 . C46 . 1.392(14) yes
C45 . H451 . 0.934 no
C46 . H461 . 0.928 no
C51 . C52 . 1.372(14) yes
C51 . C56 . 1.399(14) yes
C52 . C53 . 1.389(14) yes
C52 . H521 . 0.938 no
C53 . C54 . 1.363(17) yes
C53 . H531 . 0.936 no
C54 . C55 . 1.355(18) yes
C54 . H541 . 0.931 no
C55 . C56 . 1.394(15) yes
C55 . H551 . 0.934 no
C56 . H561 . 0.930 no
C61 . C62 . 1.385(14) yes
C61 . C66 . 1.397(13) yes
C62 . C63 . 1.375(14) yes
C62 . H621 . 0.930 no
C63 . C64 . 1.346(17) yes
C63 . H631 . 0.930 no
C64 . C65 . 1.376(19) yes
C64 . H641 . 0.931 no
C65 . C66 . 1.397(17) yes
C65 . H651 . 0.931 no
C66 . H661 . 0.939 no
C70 . C71 . 1.437(17) yes
C70 . C74 . 1.426(16) yes
C70 . C75 . 1.475(19) yes
C71 . C72 . 1.394(18) yes
C71 . C76 . 1.497(17) yes
C72 . C73 . 1.425(15) yes
C72 . C77 . 1.516(19) yes
C73 . C74 . 1.395(15) yes
C73 . C78 . 1.531(17) yes
C74 . C79 . 1.518(14) yes
C75 . H751 . 0.960 no
C75 . H753 . 0.955 no
C75 . H752 . 0.968 no
C76 . H761 . 0.964 no
C76 . H763 . 0.957 no
C76 . H762 . 0.964 no
C77 . H771 . 0.957 no
C77 . H772 . 0.962 no
C77 . H773 . 0.960 no
C78 . H782 . 0.961 no
C78 . H781 . 0.961 no
C78 . H783 . 0.962 no
C79 . H792 . 0.960 no
C79 . H791 . 0.957 no
C79 . H793 . 0.959 no
C80 . C81 . 1.452(15) yes
C80 . C84 . 1.426(15) yes
C80 . C85 . 1.476(15) yes
C81 . C82 . 1.387(16) yes
C81 . C86 . 1.503(16) yes
C82 . C83 . 1.445(16) yes
C82 . C87 . 1.496(17) yes
C83 . C84 . 1.457(14) yes
C83 . C88 . 1.491(15) yes
C84 . C89 . 1.493(16) yes
C85 . H851 . 0.959 no
C85 . H853 . 0.960 no
C85 . H852 . 0.962 no
C86 . H861 . 0.960 no
C86 . H863 . 0.961 no
C86 . H862 . 0.959 no
C87 . H871 . 0.958 no
C87 . H872 . 0.957 no
C87 . H873 . 0.964 no
C88 . H882 . 0.970 no
C88 . H881 . 0.961 no
C88 . H883 . 0.955 no
C89 . H892 . 0.961 no
C89 . H891 . 0.952 no
C89 . H893 . 0.960 no
C101 . H1011 . 0.983 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 . Ir1 . Cl1 . 87.16(10) yes
Cl2 . Ir1 . P1 . 90.53(9) yes
Cl1 . Ir1 . P1 . 87.95(8) yes
Cl2 . Ir1 . C70 . 97.6(3) yes
Cl1 . Ir1 . C70 . 149.9(4) yes
P1 . Ir1 . C70 . 121.6(4) yes
Cl2 . Ir1 . C71 . 96.0(3) yes
Cl1 . Ir1 . C71 . 111.9(4) yes
P1 . Ir1 . C71 . 159.3(3) yes
C70 . Ir1 . C71 . 38.1(5) yes
Cl2 . Ir1 . C72 . 125.4(3) yes
Cl1 . Ir1 . C72 . 90.3(4) yes
P1 . Ir1 . C72 . 143.9(3) yes
C70 . Ir1 . C72 . 62.7(5) yes
C71 . Ir1 . C72 . 36.4(5) yes
Cl2 . Ir1 . C73 . 159.0(3) yes
Cl1 . Ir1 . C73 . 103.1(3) yes
P1 . Ir1 . C73 . 107.9(3) yes
C70 . Ir1 . C73 . 64.4(4) yes
C71 . Ir1 . C73 . 63.3(4) yes
Cl2 . Ir1 . C74 . 131.4(3) yes
Cl1 . Ir1 . C74 . 140.5(3) yes
P1 . Ir1 . C74 . 98.2(3) yes
C70 . Ir1 . C74 . 38.5(4) yes
C71 . Ir1 . C74 . 63.0(4) yes
C72 . Ir1 . C73 . 37.9(4) yes
C72 . Ir1 . C74 . 62.3(4) yes
C73 . Ir1 . C74 . 37.9(4) yes
Cl3 . Ir2 . Cl4 . 89.26(13) yes
Cl3 . Ir2 . P2 . 87.79(9) yes
Cl4 . Ir2 . P2 . 86.77(9) yes
Cl3 . Ir2 . C80 . 157.7(3) yes
Cl4 . Ir2 . C80 . 102.7(3) yes
P2 . Ir2 . C80 . 111.4(3) yes
Cl3 . Ir2 . C81 . 123.8(3) yes
Cl4 . Ir2 . C81 . 91.2(3) yes
P2 . Ir2 . C81 . 148.3(3) yes
C80 . Ir2 . C81 . 38.5(4) yes
Cl3 . Ir2 . C82 . 94.5(3) yes
Cl4 . Ir2 . C82 . 113.6(3) yes
P2 . Ir2 . C82 . 159.5(3) yes
C80 . Ir2 . C82 . 63.4(4) yes
C81 . Ir2 . C82 . 36.1(4) yes
Cl3 . Ir2 . C83 . 95.3(3) yes
Cl4 . Ir2 . C83 . 151.6(3) yes
P2 . Ir2 . C83 . 121.4(3) yes
C80 . Ir2 . C83 . 65.4(4) yes
C81 . Ir2 . C83 . 63.1(4) yes
Cl3 . Ir2 . C84 . 129.9(3) yes
Cl4 . Ir2 . C84 . 140.2(3) yes
P2 . Ir2 . C84 . 99.6(3) yes
C80 . Ir2 . C84 . 38.4(4) yes
C81 . Ir2 . C84 . 63.2(4) yes
C82 . Ir2 . C83 . 38.2(4) yes
C82 . Ir2 . C84 . 63.5(4) yes
C83 . Ir2 . C84 . 39.3(4) yes
C1 . N1 . C2 . 114.9(7) yes
C1 . N1 . C21 . 114.9(7) yes
C2 . N1 . C21 . 120.1(7) yes
C1 . N2 . C10 . 116.8(7) yes
C1 . N2 . C22 . 118.0(7) yes
C10 . N2 . C22 . 123.5(8) yes
Ir1 . P1 . C21 . 112.4(3) yes
Ir1 . P1 . C31 . 114.2(3) yes
C21 . P1 . C31 . 102.4(4) yes
Ir1 . P1 . C41 . 117.5(3) yes
C21 . P1 . C41 . 103.7(4) yes
C31 . P1 . C41 . 105.0(4) yes
Ir2 . P2 . C22 . 112.4(3) yes
Ir2 . P2 . C51 . 117.5(3) yes
C22 . P2 . C51 . 102.4(4) yes
Ir2 . P2 . C61 . 110.9(3) yes
C22 . P2 . C61 . 107.8(4) yes
C51 . P2 . C61 . 105.1(4) yes
N1 . C1 . N2 . 110.0(7) yes
N1 . C1 . H11 . 109.7 no
N2 . C1 . H11 . 110.0 no
N1 . C1 . H12 . 109.1 no
N2 . C1 . H12 . 109.0 no
H11 . C1 . H12 . 109.0 no
N1 . C2 . C3 . 124.1(8) yes
N1 . C2 . C11 . 115.0(8) yes
C3 . C2 . C11 . 120.8(8) yes
C2 . C3 . C4 . 120.2(9) yes
C2 . C3 . H31 . 119.9 no
C4 . C3 . H31 . 119.9 no
C3 . C4 . C5 . 122.2(10) yes
C3 . C4 . H41 . 118.7 no
C5 . C4 . H41 . 119.0 no
C4 . C5 . C6 . 118.9(9) yes
C4 . C5 . H51 . 120.4 no
C6 . C5 . H51 . 120.7 no
C5 . C6 . C7 . 121.7(9) yes
C5 . C6 . C11 . 120.3(9) yes
C7 . C6 . C11 . 117.9(9) yes
C6 . C7 . C8 . 120.4(9) yes
C6 . C7 . H71 . 119.5 no
C8 . C7 . H71 . 120.1 no
C7 . C8 . C9 . 121.7(9) yes
C7 . C8 . H81 . 119.3 no
C9 . C8 . H81 . 119.0 no
C8 . C9 . C10 . 120.8(9) yes
C8 . C9 . H91 . 119.5 no
C10 . C9 . H91 . 119.7 no
N2 . C10 . C9 . 123.6(8) yes
N2 . C10 . C11 . 117.2(8) yes
C9 . C10 . C11 . 119.1(8) yes
C6 . C11 . C2 . 117.5(8) yes
C6 . C11 . C10 . 119.9(8) yes
C2 . C11 . C10 . 122.5(8) yes
P1 . C21 . N1 . 114.1(6) yes
P1 . C21 . H211 . 107.8 no
N1 . C21 . H211 . 109.6 no
P1 . C21 . H212 . 107.5 no
N1 . C21 . H212 . 108.6 no
H211 . C21 . H212 . 109.2 no
P2 . C22 . N2 . 119.4(6) yes
P2 . C22 . H222 . 106.5 no
N2 . C22 . H222 . 107.0 no
P2 . C22 . H221 . 107.5 no
N2 . C22 . H221 . 107.2 no
H222 . C22 . H221 . 109.0 no
P1 . C31 . C32 . 123.3(7) yes
P1 . C31 . C36 . 118.2(7) yes
C32 . C31 . C36 . 118.3(9) yes
C31 . C32 . C33 . 120.4(9) yes
C31 . C32 . H321 . 119.8 no
C33 . C32 . H321 . 119.7 no
C32 . C33 . C34 . 120.6(11) yes
C32 . C33 . H331 . 119.9 no
C34 . C33 . H331 . 119.5 no
C33 . C34 . C35 . 118.8(10) yes
C33 . C34 . H341 . 120.5 no
C35 . C34 . H341 . 120.7 no
C34 . C35 . C36 . 121.3(10) yes
C34 . C35 . H351 . 119.5 no
C36 . C35 . H351 . 119.2 no
C31 . C36 . C35 . 120.3(10) yes
C31 . C36 . H361 . 120.3 no
C35 . C36 . H361 . 119.5 no
P1 . C41 . C42 . 122.2(7) yes
P1 . C41 . C46 . 118.9(7) yes
C42 . C41 . C46 . 118.6(8) yes
C41 . C42 . C43 . 120.5(9) yes
C41 . C42 . H421 . 119.7 no
C43 . C42 . H421 . 119.9 no
C42 . C43 . C44 . 120.2(10) yes
C42 . C43 . H431 . 119.7 no
C44 . C43 . H431 . 120.2 no
C43 . C44 . C45 . 120.4(10) yes
C43 . C44 . H441 . 119.4 no
C45 . C44 . H441 . 120.2 no
C44 . C45 . C46 . 119.9(10) yes
C44 . C45 . H451 . 120.0 no
C46 . C45 . H451 . 120.1 no
C45 . C46 . C41 . 120.4(10) yes
C45 . C46 . H461 . 119.9 no
C41 . C46 . H461 . 119.7 no
P2 . C51 . C52 . 122.0(7) yes
P2 . C51 . C56 . 118.1(7) yes
C52 . C51 . C56 . 119.5(9) yes
C51 . C52 . C53 . 119.9(10) yes
C51 . C52 . H521 . 119.7 no
C53 . C52 . H521 . 120.4 no
C52 . C53 . C54 . 121.2(11) yes
C52 . C53 . H531 . 119.2 no
C54 . C53 . H531 . 119.6 no
C53 . C54 . C55 . 119.0(10) yes
C53 . C54 . H541 . 121.0 no
C55 . C54 . H541 . 120.0 no
C54 . C55 . C56 . 121.9(11) yes
C54 . C55 . H551 . 119.5 no
C56 . C55 . H551 . 118.6 no
C51 . C56 . C55 . 118.5(10) yes
C51 . C56 . H561 . 120.3 no
C55 . C56 . H561 . 121.2 no
P2 . C61 . C62 . 123.0(7) yes
P2 . C61 . C66 . 119.0(8) yes
C62 . C61 . C66 . 118.0(9) yes
C61 . C62 . C63 . 120.4(10) yes
C61 . C62 . H621 . 119.7 no
C63 . C62 . H621 . 119.9 no
C62 . C63 . C64 . 122.3(12) yes
C62 . C63 . H631 . 119.0 no
C64 . C63 . H631 . 118.8 no
C63 . C64 . C65 . 118.5(11) yes
C63 . C64 . H641 . 120.7 no
C65 . C64 . H641 . 120.7 no
C64 . C65 . C66 . 120.9(11) yes
C64 . C65 . H651 . 119.9 no
C66 . C65 . H651 . 119.2 no
C65 . C66 . C61 . 119.7(11) yes
C65 . C66 . H661 . 120.1 no
C61 . C66 . H661 . 120.1 no
Ir1 . C70 . C71 . 72.9(6) yes
Ir1 . C70 . C74 . 70.0(6) yes
C71 . C70 . C74 . 106.3(10) yes
Ir1 . C70 . C75 . 128.6(9) yes
C71 . C70 . C75 . 124.9(14) yes
C74 . C70 . C75 . 128.3(14) yes
Ir1 . C71 . C70 . 69.0(5) yes
Ir1 . C71 . C72 . 72.0(6) yes
C70 . C71 . C72 . 108.1(10) yes
Ir1 . C71 . C76 . 127.5(8) yes
C70 . C71 . C76 . 126.7(15) yes
C72 . C71 . C76 . 125.1(14) yes
Ir1 . C72 . C71 . 71.6(6) yes
Ir1 . C72 . C73 . 67.7(6) yes
C71 . C72 . C73 . 108.8(11) yes
Ir1 . C72 . C77 . 125.9(8) yes
C71 . C72 . C77 . 128.9(12) yes
C73 . C72 . C77 . 122.3(13) yes
Ir1 . C73 . C72 . 74.4(6) yes
Ir1 . C73 . C74 . 71.5(6) yes
C72 . C73 . C74 . 107.3(11) yes
Ir1 . C73 . C78 . 126.8(8) yes
C72 . C73 . C78 . 124.9(11) yes
C74 . C73 . C78 . 127.2(11) yes
Ir1 . C74 . C70 . 71.5(5) yes
Ir1 . C74 . C73 . 70.6(6) yes
C70 . C74 . C73 . 109.3(10) yes
Ir1 . C74 . C79 . 129.7(7) yes
C70 . C74 . C79 . 124.3(11) yes
C73 . C74 . C79 . 126.0(11) yes
C70 . C75 . H751 . 109.9 no
C70 . C75 . H753 . 110.2 no
H751 . C75 . H753 . 109.2 no
C70 . C75 . H752 . 109.7 no
H751 . C75 . H752 . 109.3 no
H753 . C75 . H752 . 108.5 no
C71 . C76 . H761 . 109.9 no
C71 . C76 . H763 . 109.1 no
H761 . C76 . H763 . 109.8 no
C71 . C76 . H762 . 109.4 no
H761 . C76 . H762 . 109.0 no
H763 . C76 . H762 . 109.5 no
C72 . C77 . H771 . 110.1 no
C72 . C77 . H772 . 108.8 no
H771 . C77 . H772 . 109.0 no
C72 . C77 . H773 . 110.0 no
H771 . C77 . H773 . 109.6 no
H772 . C77 . H773 . 109.4 no
C73 . C78 . H782 . 110.1 no
C73 . C78 . H781 . 110.2 no
H782 . C78 . H781 . 108.9 no
C73 . C78 . H783 . 109.8 no
H782 . C78 . H783 . 109.0 no
H781 . C78 . H783 . 108.9 no
C74 . C79 . H792 . 110.0 no
C74 . C79 . H791 . 110.1 no
H792 . C79 . H791 . 108.9 no
C74 . C79 . H793 . 109.6 no
H792 . C79 . H793 . 109.6 no
H791 . C79 . H793 . 108.6 no
Ir2 . C80 . C81 . 73.1(6) yes
Ir2 . C80 . C84 . 71.0(5) yes
C81 . C80 . C84 . 106.5(9) yes
Ir2 . C80 . C85 . 129.5(7) yes
C81 . C80 . C85 . 126.0(11) yes
C84 . C80 . C85 . 126.6(11) yes
Ir2 . C81 . C80 . 68.3(5) yes
Ir2 . C81 . C82 . 72.6(6) yes
C80 . C81 . C82 . 109.7(10) yes
Ir2 . C81 . C86 . 125.7(7) yes
C80 . C81 . C86 . 125.1(12) yes
C82 . C81 . C86 . 125.1(12) yes
Ir2 . C82 . C81 . 71.3(6) yes
Ir2 . C82 . C83 . 67.7(6) yes
C81 . C82 . C83 . 108.6(10) yes
Ir2 . C82 . C87 . 125.5(8) yes
C81 . C82 . C87 . 127.8(13) yes
C83 . C82 . C87 . 123.6(12) yes
Ir2 . C83 . C82 . 74.1(6) yes
Ir2 . C83 . C84 . 70.7(5) yes
C82 . C83 . C84 . 106.6(9) yes
Ir2 . C83 . C88 . 126.1(7) yes
C82 . C83 . C88 . 126.2(11) yes
C84 . C83 . C88 . 126.7(11) yes
Ir2 . C84 . C83 . 70.0(5) yes
Ir2 . C84 . C80 . 70.6(5) yes
C83 . C84 . C80 . 108.3(9) yes
Ir2 . C84 . C89 . 130.0(7) yes
C83 . C84 . C89 . 126.0(10) yes
C80 . C84 . C89 . 125.4(10) yes
C80 . C85 . H851 . 110.0 no
C80 . C85 . H853 . 109.7 no
H851 . C85 . H853 . 109.4 no
C80 . C85 . H852 . 109.2 no
H851 . C85 . H852 . 109.7 no
H853 . C85 . H852 . 108.8 no
C81 . C86 . H861 . 109.8 no
C81 . C86 . H863 . 109.6 no
H861 . C86 . H863 . 109.3 no
C81 . C86 . H862 . 109.5 no
H861 . C86 . H862 . 109.5 no
H863 . C86 . H862 . 109.1 no
C82 . C87 . H871 . 109.4 no
C82 . C87 . H872 . 109.9 no
H871 . C87 . H872 . 109.7 no
C82 . C87 . H873 . 109.0 no
H871 . C87 . H873 . 109.2 no
H872 . C87 . H873 . 109.6 no
C83 . C88 . H882 . 110.2 no
C83 . C88 . H881 . 109.9 no
H882 . C88 . H881 . 108.3 no
C83 . C88 . H883 . 110.5 no
H882 . C88 . H883 . 109.0 no
H881 . C88 . H883 . 108.9 no
C84 . C89 . H892 . 110.1 no
C84 . C89 . H891 . 109.9 no
H892 . C89 . H891 . 108.7 no
C84 . C89 . H893 . 110.1 no
H892 . C89 . H893 . 109.2 no
H891 . C89 . H893 . 108.9 no
Cl101 . C101 . Cl103 . 106.4(13) yes
Cl101 . C101 . Cl102 . 114.6(9) yes
Cl103 . C101 . Cl102 . 113.9(11) yes
Cl101 . C101 . H1011 . 107.4 no
Cl103 . C101 . H1011 . 107.6 no
Cl102 . C101 . H1011 . 106.5 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 08/04/14 at 15:57:31
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 08/04/14 at 15:57:31
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
1 2 1 x .
-8 1 2 x .
-4 0 4 x .
-4 0 5 x .
4 1 3 x .
6 0 2 x .
2 0 1 x .
7 2 3 x .
4 1 2 x .
4 0 1 x .
6 0 3 x .
4 1 1 x .
6 1 2 x .
5 1 2 x .

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/pentane'
####################################################################### 
# 
# 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_KMAb122a
_database_code_depnum_ccdc_archive 'CCDC 1579232'
_audit_update_record             
;
2017-10-11 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_audit_creation_date             2016-12-05
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'xcalibur in C:\Users\Kathy\Docu At 20:25 on '
_chemical_name_systematic        ?
_chemical_melting_point          ?
_publ_contact_author_addres      
; 
 Chemical Crystallography Laboratory, 
 Department of Chemistry, 
 University of Nowhere, 
 Nowhere, NO1 4T, UK. 
;

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.3051(3)
_cell_length_b                   13.4628(4)
_cell_length_c                   14.1870(3)
_cell_angle_alpha                98.375(2)
_cell_angle_beta                 94.854(2)
_cell_angle_gamma                100.425(2)
_cell_volume                     2271.87(5)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -4.7710 6.5667 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C86 H122 Cl6 Ir2 N4 P4 
# Dc =      2.83 Fooo =   1064.00 Mu =    163.97 M =   1932.99
# Found Formula = C49 H66 Cl3 Ir1 N2 P2 
# Dc =      1.53 FOOO =   1064.00 Mu =     82.46 M =   1043.60

_chemical_formula_sum            'C49 H66 Cl3 Ir1 N2 P2'
_chemical_formula_moiety         'C37 H54 Cl3 Ir1 N2 P2, 2(C6 H6)'
_chemical_compound_source        ?
_chemical_formula_weight         1043.60


_cell_measurement_reflns_used    8831
_cell_measurement_theta_min      4
_cell_measurement_theta_max      74
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_size_min          0.103
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_max          0.170

_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    8.246

# Sheldrick geometric approximatio 0.28 0.43 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.43
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            15180
_reflns_number_total             8912
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.0421
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8912 
# Theoretical number of reflections is about 18403 


_diffrn_reflns_theta_min         3.384
_diffrn_reflns_theta_max         73.834
_diffrn_measured_fraction_theta_max 0.967

_diffrn_reflns_theta_full        67.569
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -15
_reflns_limit_h_max              14
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   2.77
_oxford_diffrn_Wilson_scale      0.34

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.59
_refine_diff_density_max         1.52


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         8912
_refine_ls_number_restraints     48
_refine_ls_number_parameters     514
_oxford_refine_ls_R_factor_ref   0.0455
_refine_ls_wR_factor_ref         0.1159
_refine_ls_goodness_of_fit_ref   0.9975
_refine_ls_shift/su_max          0.0009621
_refine_ls_shift/su_mean         0.0000280


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8912
_refine_ls_R_factor_all          0.0455
_refine_ls_wR_factor_all         0.1159

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8116
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_gt          0.1109

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 4.68P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ir1 Ir 0.080299(15) 0.106961(13) 0.269595(13) 0.0328 1.0000 Uani . . . . . .
P1 P -0.06102(10) 0.15695(9) 0.35024(9) 0.0373 1.0000 Uani . . . . . .
P2 P 0.19719(10) 0.02498(9) 0.18156(9) 0.0368 1.0000 Uani . . . . . .
Cl1 Cl 0.20334(11) 0.27263(10) 0.30547(12) 0.0562 1.0000 Uani . . . . . .
Cl2 Cl 0.15049(15) 0.06920(14) 0.41490(12) 0.0652 1.0000 Uani . . . . . .
Cl3 Cl 0.00892(14) 0.14221(13) 0.12298(12) 0.0638 1.0000 Uani . . . . . .
N1 N -0.1084(3) -0.0512(3) 0.2929(3) 0.0405 1.0000 Uani . . . . . .
N2 N -0.0021(4) -0.1054(3) 0.1755(3) 0.0413 1.0000 Uani . . . . . .
C1 C -0.0198(4) -0.0297(4) 0.2435(3) 0.0377 1.0000 Uani . . . . . .
C2 C -0.0742(5) -0.2016(4) 0.1499(4) 0.0495 1.0000 Uani . . . . . .
C3 C -0.0622(6) -0.2722(4) 0.0725(5) 0.0603 1.0000 Uani . . . . . .
C4 C -0.1343(7) -0.3691(5) 0.0556(5) 0.0757 1.0000 Uani . . . . . .
C5 C -0.2144(6) -0.3952(5) 0.1114(5) 0.0688 1.0000 Uani . . . . . .
C6 C -0.2328(5) -0.3223(4) 0.1898(4) 0.0480 1.0000 Uani . . . . . .
C7 C -0.3147(5) -0.3435(5) 0.2521(6) 0.0670 1.0000 Uani . . . . . .
C8 C -0.3233(5) -0.2731(5) 0.3247(6) 0.0648 1.0000 Uani . . . . . .
C9 C -0.2543(5) -0.1743(5) 0.3440(5) 0.0543 1.0000 Uani . . . . . .
C10 C -0.1757(4) -0.1504(4) 0.2836(4) 0.0460 1.0000 Uani . . . . . .
C11 C -0.1600(5) -0.2238(4) 0.2076(4) 0.0499 1.0000 Uani . . . . . .
C21 C -0.1341(4) 0.0285(4) 0.3642(4) 0.0450 1.0000 Uani . . . . . .
C22 C 0.0935(5) -0.0879(4) 0.1216(4) 0.0452 1.0000 Uani . . . . . .
C41 C 0.2986(4) -0.0243(4) 0.2551(4) 0.0449 1.0000 Uani . . . . . .
C42 C 0.3902(5) 0.0627(4) 0.3078(4) 0.0506 1.0000 Uani . . . . . .
C43 C 0.4580(6) 0.0238(5) 0.3855(5) 0.0626 1.0000 Uani . . . . . .
C44 C 0.5063(5) -0.0648(5) 0.3416(5) 0.0585 1.0000 Uani . . . . . .
C45 C 0.4178(6) -0.1499(5) 0.2887(5) 0.0641 1.0000 Uani . . . . . .
C46 C 0.3489(6) -0.1113(5) 0.2096(5) 0.0664 1.0000 Uani . . . . . .
C47 C 0.2547(4) 0.0755(4) 0.0786(4) 0.0428 1.0000 Uani . . . . . .
C48 C 0.3397(6) 0.1744(5) 0.1060(4) 0.0577 1.0000 Uani . . . . . .
C49 C 0.3661(7) 0.2221(5) 0.0167(5) 0.0656 1.0000 Uani . . . . . .
C50 C 0.4060(6) 0.1469(5) -0.0570(5) 0.0654 1.0000 Uani . . . . . .
C51 C 0.3239(7) 0.0471(6) -0.0828(5) 0.0709 1.0000 Uani . . . . . .
C52 C 0.2966(6) -0.0008(5) 0.0063(5) 0.0610 1.0000 Uani . . . . . .
C61 C -0.0333(4) 0.2234(4) 0.4755(4) 0.0456 1.0000 Uani . . . . . .
C62 C -0.1334(5) 0.2128(5) 0.5336(4) 0.0538 1.0000 Uani . . . . . .
C63 C -0.0945(6) 0.2556(6) 0.6397(5) 0.0623 1.0000 Uani . . . . . .
C64 C -0.0312(6) 0.3659(6) 0.6543(5) 0.0643 1.0000 Uani . . . . . .
C65 C 0.0639(5) 0.3783(5) 0.5913(5) 0.0606 1.0000 Uani . . . . . .
C66 C 0.0242(5) 0.3348(4) 0.4859(4) 0.0541 1.0000 Uani . . . . . .
C67 C -0.1588(4) 0.2106(4) 0.2761(5) 0.0491 1.0000 Uani . . . . . .
C68 C -0.2719(5) 0.2160(5) 0.3054(5) 0.0613 1.0000 Uani . . . . . .
C69 C -0.3450(5) 0.2456(5) 0.2236(6) 0.0633 1.0000 Uani . . . . . .
C70 C -0.2905(6) 0.3461(5) 0.1964(6) 0.0667 1.0000 Uani . . . . . .
C71 C -0.1749(6) 0.3427(6) 0.1701(6) 0.0678 1.0000 Uani . . . . . .
C72 C -0.1026(5) 0.3144(4) 0.2527(5) 0.0553 1.0000 Uani . . . . . .
C101 C 0.3082(11) 0.6328(6) 0.0814(6) 0.1252 1.0000 Uani D U . . . .
C102 C 0.4025(9) 0.5899(7) 0.0876(6) 0.1311 1.0000 Uani D U . . . .
C103 C 0.4061(8) 0.5105(7) 0.1366(6) 0.1266 1.0000 Uani D U . . . .
C104 C 0.3173(8) 0.4751(6) 0.1828(5) 0.1056 1.0000 Uani D U . . . .
C105 C 0.2234(8) 0.5173(7) 0.1810(5) 0.1113 1.0000 Uani D U . . . .
C106 C 0.2168(9) 0.5967(7) 0.1285(6) 0.1333 1.0000 Uani D U . . . .
C201 C 0.4909(7) 0.6491(7) 0.5782(7) 0.0831 1.0000 Uani . . . . . .
C202 C 0.4375(6) 0.5563(6) 0.5977(5) 0.0731 1.0000 Uani . . . . . .
C203 C 0.3477(6) 0.5004(5) 0.5392(6) 0.0660 1.0000 Uani . . . . . .
C204 C 0.3090(6) 0.5362(5) 0.4588(6) 0.0653 1.0000 Uani . . . . . .
C205 C 0.3598(7) 0.6279(5) 0.4391(6) 0.0722 1.0000 Uani . . . . . .
C206 C 0.4479(7) 0.6854(6) 0.4976(7) 0.0784 1.0000 Uani . . . . . .
H31 H -0.0067 -0.2560 0.0315 0.0724 1.0000 Uiso R . . . . .
H41 H -0.1256 -0.4179 0.0027 0.0911 1.0000 Uiso R . . . . .
H51 H -0.2590 -0.4621 0.0988 0.0823 1.0000 Uiso R . . . . .
H71 H -0.3635 -0.4084 0.2418 0.0805 1.0000 Uiso R . . . . .
H81 H -0.3785 -0.2893 0.3660 0.0779 1.0000 Uiso R . . . . .
H91 H -0.2622 -0.1258 0.3975 0.0653 1.0000 Uiso R . . . . .
H211 H -0.1119 0.0159 0.4265 0.0539 1.0000 Uiso R . . . . .
H212 H -0.2120 0.0264 0.3570 0.0539 1.0000 Uiso R . . . . .
H221 H 0.1270 -0.1465 0.1167 0.0543 1.0000 Uiso R . . . . .
H222 H 0.0691 -0.0772 0.0593 0.0543 1.0000 Uiso R . . . . .
H411 H 0.2591 -0.0502 0.3039 0.0538 1.0000 Uiso R . . . . .
H421 H 0.4378 0.0875 0.2634 0.0608 1.0000 Uiso R . . . . .
H422 H 0.3577 0.1166 0.3369 0.0608 1.0000 Uiso R . . . . .
H431 H 0.5167 0.0777 0.4162 0.0748 1.0000 Uiso R . . . . .
H432 H 0.4109 0.0021 0.4314 0.0748 1.0000 Uiso R . . . . .
H441 H 0.5454 -0.0893 0.3911 0.0701 1.0000 Uiso R . . . . .
H442 H 0.5563 -0.0418 0.2983 0.0701 1.0000 Uiso R . . . . .
H451 H 0.4514 -0.2031 0.2597 0.0769 1.0000 Uiso R . . . . .
H452 H 0.3699 -0.1756 0.3325 0.0769 1.0000 Uiso R . . . . .
H461 H 0.3960 -0.0882 0.1642 0.0797 1.0000 Uiso R . . . . .
H462 H 0.2912 -0.1657 0.1782 0.0797 1.0000 Uiso R . . . . .
H471 H 0.1936 0.0934 0.0439 0.0513 1.0000 Uiso R . . . . .
H481 H 0.4059 0.1606 0.1363 0.0693 1.0000 Uiso R . . . . .
H482 H 0.3108 0.2211 0.1492 0.0693 1.0000 Uiso R . . . . .
H491 H 0.4228 0.2816 0.0350 0.0785 1.0000 Uiso R . . . . .
H492 H 0.3010 0.2404 -0.0109 0.0785 1.0000 Uiso R . . . . .
H501 H 0.4750 0.1340 -0.0313 0.0782 1.0000 Uiso R . . . . .
H502 H 0.4160 0.1764 -0.1133 0.0782 1.0000 Uiso R . . . . .
H511 H 0.3546 0.0008 -0.1249 0.0850 1.0000 Uiso R . . . . .
H512 H 0.2573 0.0591 -0.1142 0.0850 1.0000 Uiso R . . . . .
H521 H 0.3616 -0.0180 0.0352 0.0734 1.0000 Uiso R . . . . .
H522 H 0.2407 -0.0608 -0.0121 0.0734 1.0000 Uiso R . . . . .
H611 H 0.0186 0.1905 0.5059 0.0547 1.0000 Uiso R . . . . .
H621 H -0.1859 0.2496 0.5100 0.0644 1.0000 Uiso R . . . . .
H622 H -0.1672 0.1425 0.5273 0.0644 1.0000 Uiso R . . . . .
H631 H -0.1578 0.2530 0.6739 0.0749 1.0000 Uiso R . . . . .
H632 H -0.0472 0.2145 0.6641 0.0749 1.0000 Uiso R . . . . .
H641 H -0.0013 0.3862 0.7196 0.0766 1.0000 Uiso R . . . . .
H642 H -0.0812 0.4086 0.6383 0.0766 1.0000 Uiso R . . . . .
H651 H 0.0952 0.4490 0.5966 0.0730 1.0000 Uiso R . . . . .
H652 H 0.1191 0.3433 0.6132 0.0730 1.0000 Uiso R . . . . .
H661 H -0.0266 0.3731 0.4621 0.0646 1.0000 Uiso R . . . . .
H662 H 0.0863 0.3396 0.4502 0.0646 1.0000 Uiso R . . . . .
H671 H -0.1724 0.1657 0.2163 0.0590 1.0000 Uiso R . . . . .
H681 H -0.2650 0.2659 0.3614 0.0735 1.0000 Uiso R . . . . .
H682 H -0.3059 0.1510 0.3186 0.0735 1.0000 Uiso R . . . . .
H691 H -0.4150 0.2523 0.2445 0.0758 1.0000 Uiso R . . . . .
H692 H -0.3556 0.1933 0.1690 0.0758 1.0000 Uiso R . . . . .
H701 H -0.2863 0.3995 0.2491 0.0800 1.0000 Uiso R . . . . .
H702 H -0.3344 0.3594 0.1429 0.0800 1.0000 Uiso R . . . . .
H711 H -0.1415 0.4080 0.1574 0.0812 1.0000 Uiso R . . . . .
H712 H -0.1795 0.2929 0.1143 0.0812 1.0000 Uiso R . . . . .
H721 H -0.0949 0.3655 0.3079 0.0664 1.0000 Uiso R . . . . .
H722 H -0.0313 0.3097 0.2337 0.0664 1.0000 Uiso R . . . . .
H1011 H 0.3104 0.6867 0.0448 0.1447 1.0000 Uiso R . . . . .
H1021 H 0.4667 0.6140 0.0584 0.1538 1.0000 Uiso R . . . . .
H1031 H 0.4694 0.4794 0.1392 0.1504 1.0000 Uiso R . . . . .
H1041 H 0.3213 0.4198 0.2167 0.1252 1.0000 Uiso R . . . . .
H1051 H 0.1647 0.4920 0.2158 0.1318 1.0000 Uiso R . . . . .
H2011 H 0.5551 0.6874 0.6181 0.0997 1.0000 Uiso R . . . . .
H2021 H 0.4639 0.5313 0.6528 0.0878 1.0000 Uiso R . . . . .
H2031 H 0.3114 0.4368 0.5535 0.0789 1.0000 Uiso R . . . . .
H2041 H 0.2469 0.4965 0.4172 0.0784 1.0000 Uiso R . . . . .
H2051 H 0.3330 0.6519 0.3836 0.0869 1.0000 Uiso R . . . . .
H2061 H 0.4810 0.7506 0.4844 0.0942 1.0000 Uiso R . . . . .
H1061 H 0.1523 0.6260 0.1233 0.1611 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.587(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 . P1 . 2.3069(12) yes
Ir1 . P2 . 2.3074(12) yes
Ir1 . Cl1 . 2.4172(12) yes
Ir1 . Cl2 . 2.3275(17) yes
Ir1 . Cl3 . 2.3350(16) yes
Ir1 . C1 . 1.986(5) yes
P1 . C21 . 1.846(5) yes
P1 . C61 . 1.843(6) yes
P1 . C67 . 1.844(5) yes
P2 . C22 . 1.844(5) yes
P2 . C41 . 1.835(5) yes
P2 . C47 . 1.839(5) yes
N1 . C1 . 1.356(6) yes
N1 . C10 . 1.420(6) yes
N1 . C21 . 1.462(7) yes
N2 . C1 . 1.358(6) yes
N2 . C2 . 1.411(6) yes
N2 . C22 . 1.459(7) yes
C2 . C3 . 1.380(9) yes
C2 . C11 . 1.406(9) yes
C3 . C4 . 1.414(9) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.345(12) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.434(10) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.413(10) yes
C6 . C11 . 1.435(7) yes
C7 . C8 . 1.320(11) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.419(8) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.371(8) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.404(8) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C41 . C42 . 1.525(7) yes
C41 . C46 . 1.512(8) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.535(8) yes
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . C44 . 1.505(9) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . C45 . 1.491(9) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C45 . C46 . 1.555(9) yes
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C47 . C48 . 1.515(8) yes
C47 . C52 . 1.531(7) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.534(8) yes
C48 . H481 . 0.950 no
C48 . H482 . 0.950 no
C49 . C50 . 1.522(9) yes
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C50 . C51 . 1.504(11) yes
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C51 . C52 . 1.537(9) yes
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C61 . C62 . 1.537(7) yes
C61 . C66 . 1.518(8) yes
C61 . H611 . 0.950 no
C62 . C63 . 1.533(9) yes
C62 . H621 . 0.950 no
C62 . H622 . 0.950 no
C63 . C64 . 1.523(10) yes
C63 . H631 . 0.950 no
C63 . H632 . 0.950 no
C64 . C65 . 1.532(9) yes
C64 . H641 . 0.950 no
C64 . H642 . 0.950 no
C65 . C66 . 1.527(9) yes
C65 . H651 . 0.950 no
C65 . H652 . 0.950 no
C66 . H661 . 0.950 no
C66 . H662 . 0.950 no
C67 . C68 . 1.497(8) yes
C67 . C72 . 1.537(7) yes
C67 . H671 . 0.950 no
C68 . C69 . 1.551(9) yes
C68 . H681 . 0.950 no
C68 . H682 . 0.950 no
C69 . C70 . 1.516(9) yes
C69 . H691 . 0.950 no
C69 . H692 . 0.950 no
C70 . C71 . 1.507(9) yes
C70 . H701 . 0.950 no
C70 . H702 . 0.950 no
C71 . C72 . 1.545(8) yes
C71 . H711 . 0.950 no
C71 . H712 . 0.950 no
C72 . H721 . 0.950 no
C72 . H722 . 0.950 no
C101 . C102 . 1.388(8) yes
C101 . C106 . 1.404(8) yes
C101 . H1011 . 0.950 no
C102 . C103 . 1.361(8) yes
C102 . H1021 . 0.950 no
C103 . C104 . 1.369(8) yes
C103 . H1031 . 0.950 no
C104 . C105 . 1.376(8) yes
C104 . H1041 . 0.950 no
C105 . C106 . 1.399(8) yes
C105 . H1051 . 0.950 no
C106 . H1061 . 0.950 no
C201 . C202 . 1.380(11) yes
C201 . C206 . 1.408(12) yes
C201 . H2011 . 0.950 no
C202 . C203 . 1.356(10) yes
C202 . H2021 . 0.950 no
C203 . C204 . 1.382(10) yes
C203 . H2031 . 0.950 no
C204 . C205 . 1.358(9) yes
C204 . H2041 . 0.950 no
C205 . C206 . 1.348(11) yes
C205 . H2051 . 0.950 no
C206 . H2061 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Ir1 . P2 . 168.29(4) yes
P1 . Ir1 . Cl1 . 95.41(4) yes
P2 . Ir1 . Cl1 . 96.30(5) yes
P1 . Ir1 . Cl2 . 86.24(5) yes
P2 . Ir1 . Cl2 . 94.14(5) yes
Cl1 . Ir1 . Cl2 . 89.18(6) yes
P1 . Ir1 . Cl3 . 93.97(5) yes
P2 . Ir1 . Cl3 . 85.48(5) yes
Cl1 . Ir1 . Cl3 . 91.63(6) yes
Cl2 . Ir1 . Cl3 . 179.14(6) yes
P1 . Ir1 . C1 . 84.27(15) yes
P2 . Ir1 . C1 . 84.04(15) yes
Cl1 . Ir1 . C1 . 178.54(14) yes
Cl2 . Ir1 . C1 . 89.38(14) yes
Cl3 . Ir1 . C1 . 89.81(14) yes
Ir1 . P1 . C21 . 97.80(17) yes
Ir1 . P1 . C61 . 120.96(17) yes
C21 . P1 . C61 . 101.8(3) yes
Ir1 . P1 . C67 . 113.5(2) yes
C21 . P1 . C67 . 106.7(3) yes
C61 . P1 . C67 . 112.9(3) yes
Ir1 . P2 . C22 . 98.12(17) yes
Ir1 . P2 . C41 . 113.64(19) yes
C22 . P2 . C41 . 106.0(2) yes
Ir1 . P2 . C47 . 121.17(16) yes
C22 . P2 . C47 . 101.7(2) yes
C41 . P2 . C47 . 112.9(3) yes
C1 . N1 . C10 . 123.3(5) yes
C1 . N1 . C21 . 119.8(4) yes
C10 . N1 . C21 . 116.8(4) yes
C1 . N2 . C2 . 123.7(5) yes
C1 . N2 . C22 . 120.0(4) yes
C2 . N2 . C22 . 116.3(4) yes
N2 . C1 . N1 . 117.4(4) yes
N2 . C1 . Ir1 . 121.3(4) yes
N1 . C1 . Ir1 . 121.3(4) yes
N2 . C2 . C3 . 122.5(6) yes
N2 . C2 . C11 . 116.9(5) yes
C3 . C2 . C11 . 120.6(5) yes
C2 . C3 . C4 . 118.5(7) yes
C2 . C3 . H31 . 120.7 no
C4 . C3 . H31 . 120.8 no
C3 . C4 . C5 . 122.8(7) yes
C3 . C4 . H41 . 118.6 no
C5 . C4 . H41 . 118.6 no
C4 . C5 . C6 . 120.3(6) yes
C4 . C5 . H51 . 119.9 no
C6 . C5 . H51 . 119.9 no
C5 . C6 . C7 . 123.9(5) yes
C5 . C6 . C11 . 117.2(6) yes
C7 . C6 . C11 . 118.8(6) yes
C6 . C7 . C8 . 119.9(5) yes
C6 . C7 . H71 . 120.1 no
C8 . C7 . H71 . 120.0 no
C7 . C8 . C9 . 123.2(7) yes
C7 . C8 . H81 . 118.4 no
C9 . C8 . H81 . 118.4 no
C8 . C9 . C10 . 118.4(7) yes
C8 . C9 . H91 . 120.8 no
C10 . C9 . H91 . 120.8 no
N1 . C10 . C9 . 122.4(5) yes
N1 . C10 . C11 . 116.8(5) yes
C9 . C10 . C11 . 120.8(5) yes
C6 . C11 . C2 . 120.4(6) yes
C6 . C11 . C10 . 118.9(6) yes
C2 . C11 . C10 . 120.7(5) yes
P1 . C21 . N1 . 111.5(3) yes
P1 . C21 . H211 . 108.9 no
N1 . C21 . H211 . 108.9 no
P1 . C21 . H212 . 109.0 no
N1 . C21 . H212 . 109.0 no
H211 . C21 . H212 . 109.5 no
P2 . C22 . N2 . 111.1(3) yes
P2 . C22 . H221 . 109.1 no
N2 . C22 . H221 . 109.1 no
P2 . C22 . H222 . 109.1 no
N2 . C22 . H222 . 109.1 no
H221 . C22 . H222 . 109.5 no
P2 . C41 . C42 . 110.8(4) yes
P2 . C41 . C46 . 119.0(4) yes
C42 . C41 . C46 . 110.0(5) yes
P2 . C41 . H411 . 105.2 no
C42 . C41 . H411 . 105.3 no
C46 . C41 . H411 . 105.3 no
C41 . C42 . C43 . 109.8(5) yes
C41 . C42 . H421 . 109.5 no
C43 . C42 . H421 . 109.5 no
C41 . C42 . H422 . 109.4 no
C43 . C42 . H422 . 109.3 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C44 . 110.3(5) yes
C42 . C43 . H431 . 109.2 no
C44 . C43 . H431 . 109.2 no
C42 . C43 . H432 . 109.3 no
C44 . C43 . H432 . 109.2 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . C45 . 111.5(5) yes
C43 . C44 . H441 . 109.0 no
C45 . C44 . H441 . 109.0 no
C43 . C44 . H442 . 109.0 no
C45 . C44 . H442 . 109.0 no
H441 . C44 . H442 . 109.5 no
C44 . C45 . C46 . 110.4(5) yes
C44 . C45 . H451 . 109.2 no
C46 . C45 . H451 . 109.1 no
C44 . C45 . H452 . 109.2 no
C46 . C45 . H452 . 109.4 no
H451 . C45 . H452 . 109.5 no
C45 . C46 . C41 . 109.3(5) yes
C45 . C46 . H461 . 109.6 no
C41 . C46 . H461 . 109.6 no
C45 . C46 . H462 . 109.5 no
C41 . C46 . H462 . 109.3 no
H461 . C46 . H462 . 109.5 no
P2 . C47 . C48 . 113.9(4) yes
P2 . C47 . C52 . 116.2(4) yes
C48 . C47 . C52 . 110.8(5) yes
P2 . C47 . H471 . 104.9 no
C48 . C47 . H471 . 104.9 no
C52 . C47 . H471 . 104.9 no
C47 . C48 . C49 . 110.5(5) yes
C47 . C48 . H481 . 109.2 no
C49 . C48 . H481 . 109.3 no
C47 . C48 . H482 . 109.2 no
C49 . C48 . H482 . 109.2 no
H481 . C48 . H482 . 109.5 no
C48 . C49 . C50 . 110.8(5) yes
C48 . C49 . H491 . 109.0 no
C50 . C49 . H491 . 109.1 no
C48 . C49 . H492 . 109.2 no
C50 . C49 . H492 . 109.2 no
H491 . C49 . H492 . 109.5 no
C49 . C50 . C51 . 111.7(6) yes
C49 . C50 . H501 . 108.9 no
C51 . C50 . H501 . 108.9 no
C49 . C50 . H502 . 108.9 no
C51 . C50 . H502 . 108.9 no
H501 . C50 . H502 . 109.5 no
C50 . C51 . C52 . 111.7(6) yes
C50 . C51 . H511 . 108.9 no
C52 . C51 . H511 . 108.9 no
C50 . C51 . H512 . 108.9 no
C52 . C51 . H512 . 108.9 no
H511 . C51 . H512 . 109.5 no
C51 . C52 . C47 . 110.0(5) yes
C51 . C52 . H521 . 109.4 no
C47 . C52 . H521 . 109.3 no
C51 . C52 . H522 . 109.3 no
C47 . C52 . H522 . 109.4 no
H521 . C52 . H522 . 109.5 no
P1 . C61 . C62 . 115.4(4) yes
P1 . C61 . C66 . 113.6(4) yes
C62 . C61 . C66 . 110.6(5) yes
P1 . C61 . H611 . 105.4 no
C62 . C61 . H611 . 105.4 no
C66 . C61 . H611 . 105.4 no
C61 . C62 . C63 . 109.7(5) yes
C61 . C62 . H621 . 109.4 no
C63 . C62 . H621 . 109.6 no
C61 . C62 . H622 . 109.4 no
C63 . C62 . H622 . 109.3 no
H621 . C62 . H622 . 109.5 no
C62 . C63 . C64 . 112.1(6) yes
C62 . C63 . H631 . 108.7 no
C64 . C63 . H631 . 108.8 no
C62 . C63 . H632 . 108.9 no
C64 . C63 . H632 . 108.7 no
H631 . C63 . H632 . 109.5 no
C63 . C64 . C65 . 111.7(5) yes
C63 . C64 . H641 . 108.9 no
C65 . C64 . H641 . 109.0 no
C63 . C64 . H642 . 108.9 no
C65 . C64 . H642 . 108.9 no
H641 . C64 . H642 . 109.5 no
C64 . C65 . C66 . 112.0(5) yes
C64 . C65 . H651 . 108.9 no
C66 . C65 . H651 . 108.9 no
C64 . C65 . H652 . 108.8 no
C66 . C65 . H652 . 108.8 no
H651 . C65 . H652 . 109.5 no
C65 . C66 . C61 . 110.3(5) yes
C65 . C66 . H661 . 109.2 no
C61 . C66 . H661 . 109.3 no
C65 . C66 . H662 . 109.3 no
C61 . C66 . H662 . 109.3 no
H661 . C66 . H662 . 109.5 no
P1 . C67 . C68 . 119.8(5) yes
P1 . C67 . C72 . 111.0(4) yes
C68 . C67 . C72 . 110.4(5) yes
P1 . C67 . H671 . 104.7 no
C68 . C67 . H671 . 104.8 no
C72 . C67 . H671 . 104.8 no
C67 . C68 . C69 . 110.0(6) yes
C67 . C68 . H681 . 109.4 no
C69 . C68 . H681 . 109.5 no
C67 . C68 . H682 . 109.3 no
C69 . C68 . H682 . 109.3 no
H681 . C68 . H682 . 109.5 no
C68 . C69 . C70 . 111.1(5) yes
C68 . C69 . H691 . 109.0 no
C70 . C69 . H691 . 109.0 no
C68 . C69 . H692 . 109.2 no
C70 . C69 . H692 . 109.1 no
H691 . C69 . H692 . 109.5 no
C69 . C70 . C71 . 111.3(5) yes
C69 . C70 . H701 . 109.1 no
C71 . C70 . H701 . 109.0 no
C69 . C70 . H702 . 109.0 no
C71 . C70 . H702 . 109.0 no
H701 . C70 . H702 . 109.5 no
C70 . C71 . C72 . 110.8(6) yes
C70 . C71 . H711 . 109.1 no
C72 . C71 . H711 . 109.1 no
C70 . C71 . H712 . 109.1 no
C72 . C71 . H712 . 109.2 no
H711 . C71 . H712 . 109.5 no
C67 . C72 . C71 . 109.3(5) yes
C67 . C72 . H721 . 109.6 no
C71 . C72 . H721 . 109.6 no
C67 . C72 . H722 . 109.5 no
C71 . C72 . H722 . 109.4 no
H721 . C72 . H722 . 109.5 no
C102 . C101 . C106 . 120.0(6) yes
C102 . C101 . H1011 . 116.3 no
C106 . C101 . H1011 . 123.6 no
C101 . C102 . C103 . 120.6(6) yes
C101 . C102 . H1021 . 122.2 no
C103 . C102 . H1021 . 117.2 no
C102 . C103 . C104 . 119.6(6) yes
C102 . C103 . H1031 . 120.9 no
C104 . C103 . H1031 . 119.4 no
C103 . C104 . C105 . 121.8(6) yes
C103 . C104 . H1041 . 118.5 no
C105 . C104 . H1041 . 119.7 no
C104 . C105 . C106 . 119.4(6) yes
C104 . C105 . H1051 . 119.1 no
C106 . C105 . H1051 . 121.5 no
C101 . C106 . C105 . 118.5(6) yes
C101 . C106 . H1061 . 119.5 no
C105 . C106 . H1061 . 122.0 no
C202 . C201 . C206 . 118.3(7) yes
C202 . C201 . H2011 . 120.8 no
C206 . C201 . H2011 . 120.9 no
C201 . C202 . C203 . 120.7(8) yes
C201 . C202 . H2021 . 119.6 no
C203 . C202 . H2021 . 119.7 no
C202 . C203 . C204 . 120.0(7) yes
C202 . C203 . H2031 . 120.0 no
C204 . C203 . H2031 . 120.1 no
C203 . C204 . C205 . 120.1(7) yes
C203 . C204 . H2041 . 119.9 no
C205 . C204 . H2041 . 120.0 no
C204 . C205 . C206 . 120.7(8) yes
C204 . C205 . H2051 . 119.7 no
C206 . C205 . H2051 . 119.6 no
C201 . C206 . C205 . 120.2(7) yes
C201 . C206 . H2061 . 119.8 no
C205 . C206 . H2061 . 120.0 no


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene'
