# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_df166
_database_code_depnum_ccdc_archive 'CCDC 2022610'
loop_
_audit_author_name
_audit_author_address
'Alexandre Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2021-01-05 downloaded from the CCDC.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H76 Cl Ir N2'
_chemical_formula_sum            'C59 H76 Cl Ir N2'
_chemical_formula_weight         1040.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.2970(1)
_cell_length_b                   17.0451(1)
_cell_length_c                   17.8125(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4948.03(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32011
_cell_measurement_theta_min      3.566
_cell_measurement_theta_max      67.213
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0737848
_diffrn_orient_matrix_UB_12      0.0450664
_diffrn_orient_matrix_UB_13      0.0326153
_diffrn_orient_matrix_UB_21      -0.0550386
_diffrn_orient_matrix_UB_22      -0.0721789
_diffrn_orient_matrix_UB_23      -0.0128885
_diffrn_orient_matrix_UB_31      0.0214650
_diffrn_orient_matrix_UB_32      -0.0304232
_diffrn_orient_matrix_UB_33      0.0790823

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    6.010
_shelx_estimated_absorpt_T_min   0.351
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80552
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            51989
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.589
_diffrn_reflns_theta_max         67.270
_diffrn_reflns_theta_full        67.270
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8845
_reflns_number_gt                8469
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.994

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3672 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.052(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8845
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0663
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.54447(2) 0.40417(2) 0.39285(2) 0.01494(7) Uani 1 1 d . . . . .
Cl1 Cl 0.41903(7) 0.41089(8) 0.45846(7) 0.0204(2) Uani 1 1 d . . . . .
C1 C 0.5982(3) 0.4656(3) 0.4785(3) 0.0131(10) Uani 1 1 d . . . . .
N2 N 0.6001(3) 0.4423(3) 0.5514(2) 0.0148(9) Uani 1 1 d . . . . .
C3 C 0.6462(3) 0.4995(3) 0.5977(3) 0.0160(10) Uani 1 1 d . . . . .
H3 H 0.705628 0.485173 0.595837 0.019 Uiso 1 1 calc R U . . .
C4 C 0.6234(4) 0.5149(3) 0.6787(3) 0.0225(11) Uani 1 1 d . . . . .
H4A H 0.631356 0.467031 0.709293 0.027 Uiso 1 1 calc R U . . .
H4B H 0.565336 0.531402 0.682588 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6811(4) 0.5814(3) 0.7061(3) 0.0235(12) Uani 1 1 d . . . . .
H5A H 0.664217 0.597360 0.757275 0.028 Uiso 1 1 calc R U . . .
H5B H 0.737724 0.560689 0.709306 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6809(4) 0.6540(4) 0.6551(3) 0.0221(12) Uani 1 1 d . . . . .
H6A H 0.627136 0.680582 0.659523 0.027 Uiso 1 1 calc R U . . .
H6B H 0.723563 0.690965 0.672804 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6968(4) 0.6348(4) 0.5723(3) 0.0214(12) Uani 1 1 d . . . . .
H7A H 0.689613 0.682125 0.540713 0.026 Uiso 1 1 calc R U . . .
H7B H 0.753209 0.614557 0.565234 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6342(3) 0.5729(3) 0.5520(3) 0.0168(10) Uani 1 1 d . . . . .
H8 H 0.578850 0.594438 0.564747 0.020 Uiso 1 1 calc R U . . .
N9 N 0.6290(3) 0.5394(3) 0.4757(2) 0.0146(8) Uani 1 1 d . . . . .
C11 C 0.4991(4) 0.2989(3) 0.3380(3) 0.0230(12) Uani 1 1 d . . . . .
H11 H 0.465252 0.288546 0.380268 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4768(3) 0.3628(4) 0.2925(3) 0.0208(12) Uani 1 1 d . . . . .
H12 H 0.432088 0.394067 0.309038 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5177(4) 0.3863(4) 0.2197(3) 0.0261(13) Uani 1 1 d . . . . .
H13A H 0.475807 0.406613 0.184439 0.031 Uiso 1 1 calc R U . . .
H13B H 0.543556 0.339647 0.196473 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5831(4) 0.4494(4) 0.2333(3) 0.0225(12) Uani 1 1 d . . . . .
H14A H 0.624113 0.447149 0.192385 0.027 Uiso 1 1 calc R U . . .
H14B H 0.556709 0.501719 0.231537 0.027 Uiso 1 1 calc R U . . .
C15 C 0.6266(4) 0.4403(3) 0.3076(3) 0.0205(11) Uani 1 1 d . . . . .
H15 H 0.635986 0.486677 0.335932 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6549(3) 0.3681(4) 0.3393(3) 0.0195(11) Uani 1 1 d . . . . .
H16 H 0.679176 0.369545 0.387703 0.023 Uiso 1 1 calc R U . . .
C17 C 0.6483(4) 0.2889(4) 0.2999(3) 0.0264(13) Uani 1 1 d . . . . .
H17A H 0.697770 0.257167 0.311042 0.032 Uiso 1 1 calc R U . . .
H17B H 0.645543 0.296922 0.244951 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5719(4) 0.2450(4) 0.3263(3) 0.0281(13) Uani 1 1 d . . . . .
H18A H 0.557322 0.204663 0.288643 0.034 Uiso 1 1 calc R U . . .
H18B H 0.584350 0.217773 0.374089 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5224(3) 0.3489(3) 0.6274(3) 0.0173(11) Uani 1 1 d . . . . .
C21 C 0.5914(3) 0.3635(3) 0.5800(3) 0.0152(10) Uani 1 1 d . . . . .
C22 C 0.6541(3) 0.3094(3) 0.5731(3) 0.0176(11) Uani 1 1 d . . . . .
C23 C 0.6447(3) 0.2351(3) 0.6075(3) 0.0196(10) Uani 1 1 d . . . . .
H23 H 0.684525 0.195496 0.598459 0.023 Uiso 1 1 calc R U . . .
C24 C 0.5794(3) 0.2188(3) 0.6536(3) 0.0182(11) Uani 1 1 d . . . . .
H24 H 0.575009 0.168820 0.676795 0.022 Uiso 1 1 calc R U . . .
C25 C 0.5186(3) 0.2764(3) 0.6667(3) 0.0180(11) Uani 1 1 d . . . . .
C26 C 0.4534(4) 0.2645(3) 0.7188(3) 0.0195(10) Uani 1 1 d . . . . .
H26 H 0.449616 0.216138 0.745091 0.023 Uiso 1 1 calc R U . . .
C27 C 0.3965(3) 0.3215(3) 0.7315(3) 0.0195(11) Uani 1 1 d . . . . .
H27 H 0.354816 0.312820 0.767813 0.023 Uiso 1 1 calc R U . . .
C28 C 0.3983(3) 0.3937(3) 0.6914(3) 0.0179(10) Uani 1 1 d . . . . .
C29 C 0.4605(3) 0.4050(3) 0.6405(3) 0.0165(9) Uani 1 1 d . . . . .
H29 H 0.461898 0.452729 0.612878 0.020 Uiso 1 1 calc R U . . .
C50 C 0.7137(3) 0.6058(3) 0.3834(3) 0.0152(10) Uani 1 1 d . . . . .
C51 C 0.6334(3) 0.5922(3) 0.4131(2) 0.0153(9) Uani 1 1 d . . . . .
C52 C 0.5654(3) 0.6320(3) 0.3882(3) 0.0183(10) Uani 1 1 d . . . . .
C53 C 0.5768(4) 0.6877(3) 0.3293(3) 0.0207(11) Uani 1 1 d . . . . .
H53 H 0.530542 0.715341 0.310539 0.025 Uiso 1 1 calc R U . . .
C54 C 0.6524(4) 0.7024(3) 0.2990(3) 0.0200(11) Uani 1 1 d . . . . .
H54 H 0.657801 0.740459 0.260357 0.024 Uiso 1 1 calc R U . . .
C55 C 0.7226(3) 0.6617(3) 0.3245(3) 0.0176(10) Uani 1 1 d . . . . .
C56 C 0.8023(4) 0.6762(3) 0.2952(3) 0.0204(11) Uani 1 1 d . . . . .
H56 H 0.808835 0.712634 0.255308 0.024 Uiso 1 1 calc R U . . .
C57 C 0.8691(3) 0.6388(3) 0.3233(3) 0.0194(10) Uani 1 1 d . . . . .
H57 H 0.921827 0.650300 0.303261 0.023 Uiso 1 1 calc R U . . .
C58 C 0.8618(3) 0.5825(3) 0.3825(3) 0.0180(10) Uani 1 1 d . . . . .
C59 C 0.7847(3) 0.5663(3) 0.4096(3) 0.0162(11) Uani 1 1 d . . . . .
H59 H 0.778764 0.527228 0.447257 0.019 Uiso 1 1 calc R U . . .
C61 C 0.7355(3) 0.3287(3) 0.5360(3) 0.0186(11) Uani 1 1 d . . . . .
H61 H 0.729268 0.379899 0.509254 0.022 Uiso 1 1 calc R U . . .
C62 C 0.8029(3) 0.3387(3) 0.5963(3) 0.0198(11) Uani 1 1 d . . . . .
H62A H 0.784585 0.377411 0.634246 0.024 Uiso 1 1 calc R U . . .
H62B H 0.812110 0.288034 0.622136 0.024 Uiso 1 1 calc R U . . .
C63 C 0.8831(3) 0.3666(4) 0.5606(3) 0.0241(12) Uani 1 1 d . . . . .
H63A H 0.875372 0.420190 0.540416 0.029 Uiso 1 1 calc R U . . .
H63B H 0.926295 0.369061 0.599665 0.029 Uiso 1 1 calc R U . . .
C64 C 0.9114(4) 0.3126(4) 0.4976(3) 0.0279(13) Uani 1 1 d . . . . .
H64A H 0.930055 0.262254 0.519421 0.034 Uiso 1 1 calc R U . . .
H64B H 0.958795 0.336896 0.471680 0.034 Uiso 1 1 calc R U . . .
C65 C 0.8433(4) 0.2965(4) 0.4401(3) 0.0274(13) Uani 1 1 d . . . . .
H65A H 0.831259 0.345112 0.411830 0.033 Uiso 1 1 calc R U . . .
H65B H 0.862292 0.256317 0.403905 0.033 Uiso 1 1 calc R U . . .
C66 C 0.7648(4) 0.2676(3) 0.4788(3) 0.0229(12) Uani 1 1 d . . . . .
H66A H 0.721502 0.258712 0.440787 0.027 Uiso 1 1 calc R U . . .
H66B H 0.775741 0.217226 0.504557 0.027 Uiso 1 1 calc R U . . .
C71 C 0.3312(4) 0.4535(4) 0.7042(3) 0.0223(12) Uani 1 1 d . . . . .
H71 H 0.314377 0.449794 0.758045 0.027 Uiso 1 1 calc R U . . .
C72 C 0.2554(4) 0.4336(4) 0.6561(4) 0.0297(14) Uani 1 1 d . . . . .
H72A H 0.270748 0.434597 0.602316 0.036 Uiso 1 1 calc R U . . .
H72B H 0.236355 0.379984 0.668384 0.036 Uiso 1 1 calc R U . . .
C73 C 0.1853(4) 0.4922(4) 0.6699(4) 0.0340(14) Uani 1 1 d . . . . .
H73A H 0.139121 0.480008 0.635749 0.041 Uiso 1 1 calc R U . . .
H73B H 0.165457 0.486573 0.722136 0.041 Uiso 1 1 calc R U . . .
C74 C 0.2129(4) 0.5759(4) 0.6570(4) 0.0292(14) Uani 1 1 d . . . . .
H74A H 0.167381 0.612074 0.669654 0.035 Uiso 1 1 calc R U . . .
H74B H 0.226465 0.583189 0.603330 0.035 Uiso 1 1 calc R U . . .
C75 C 0.2875(4) 0.5960(4) 0.7046(3) 0.0275(12) Uani 1 1 d . . . . .
H75A H 0.272386 0.594338 0.758462 0.033 Uiso 1 1 calc R U . . .
H75B H 0.306097 0.649882 0.692722 0.033 Uiso 1 1 calc R U . . .
C76 C 0.3571(4) 0.5379(3) 0.6896(3) 0.0243(12) Uani 1 1 d . . . . .
H76A H 0.375169 0.543123 0.636774 0.029 Uiso 1 1 calc R U . . .
H76B H 0.404384 0.551013 0.722244 0.029 Uiso 1 1 calc R U . . .
C81 C 0.4811(3) 0.6239(3) 0.4231(3) 0.0180(11) Uani 1 1 d . . . . .
H81 H 0.483399 0.579676 0.459887 0.022 Uiso 1 1 calc R U . . .
C82 C 0.4586(4) 0.6986(3) 0.4666(3) 0.0225(11) Uani 1 1 d . . . . .
H82A H 0.459560 0.743986 0.431912 0.027 Uiso 1 1 calc R U . . .
H82B H 0.500174 0.707957 0.506127 0.027 Uiso 1 1 calc R U . . .
C83 C 0.3734(4) 0.6927(4) 0.5030(4) 0.0282(13) Uani 1 1 d . . . . .
H83A H 0.373807 0.651086 0.541784 0.034 Uiso 1 1 calc R U . . .
H83B H 0.359707 0.743008 0.527825 0.034 Uiso 1 1 calc R U . . .
C84 C 0.3088(4) 0.6739(4) 0.4442(4) 0.0293(14) Uani 1 1 d . . . . .
H84A H 0.304679 0.718150 0.408386 0.035 Uiso 1 1 calc R U . . .
H84B H 0.254813 0.667696 0.468963 0.035 Uiso 1 1 calc R U . . .
C85 C 0.3295(3) 0.5990(4) 0.4013(3) 0.0266(11) Uani 1 1 d . . . . .
H85A H 0.287641 0.590016 0.361930 0.032 Uiso 1 1 calc R U . . .
H85B H 0.328134 0.553806 0.436194 0.032 Uiso 1 1 calc R U . . .
C86 C 0.4143(3) 0.6044(4) 0.3650(3) 0.0228(11) Uani 1 1 d . . . . .
H86A H 0.413515 0.645452 0.325725 0.027 Uiso 1 1 calc R U . . .
H86B H 0.427460 0.553756 0.340569 0.027 Uiso 1 1 calc R U . . .
C91 C 0.9367(3) 0.5464(3) 0.4180(3) 0.0184(11) Uani 1 1 d . . . . .
H91 H 0.917834 0.502185 0.450617 0.022 Uiso 1 1 calc R U . . .
C92 C 1.0001(4) 0.5128(4) 0.3622(3) 0.0243(12) Uani 1 1 d . . . . .
H92A H 0.974471 0.469735 0.333223 0.029 Uiso 1 1 calc R U . . .
H92B H 1.016291 0.554402 0.326357 0.029 Uiso 1 1 calc R U . . .
C93 C 1.0764(4) 0.4819(3) 0.4017(4) 0.0247(12) Uani 1 1 d . . . . .
H93A H 1.116622 0.464109 0.363713 0.030 Uiso 1 1 calc R U . . .
H93B H 1.061315 0.436134 0.433060 0.030 Uiso 1 1 calc R U . . .
C94 C 1.1155(4) 0.5447(4) 0.4510(4) 0.0314(14) Uani 1 1 d . . . . .
H94A H 1.135432 0.588302 0.419127 0.038 Uiso 1 1 calc R U . . .
H94B H 1.163192 0.522194 0.477827 0.038 Uiso 1 1 calc R U . . .
C95 C 1.0539(4) 0.5763(4) 0.5080(4) 0.0390(17) Uani 1 1 d . . . . .
H95A H 1.037628 0.533697 0.542705 0.047 Uiso 1 1 calc R U . . .
H95B H 1.079976 0.618363 0.538042 0.047 Uiso 1 1 calc R U . . .
C96 C 0.9785(4) 0.6085(4) 0.4697(4) 0.0326(15) Uani 1 1 d . . . . .
H96A H 0.994111 0.654736 0.439289 0.039 Uiso 1 1 calc R U . . .
H96B H 0.938797 0.625992 0.508269 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.047(5) . ?
Ir1 C15 2.115(5) . ?
Ir1 C16 2.127(5) . ?
Ir1 C11 2.172(5) . ?
Ir1 C12 2.215(5) . ?
Ir1 Cl1 2.3575(12) . ?
C1 N9 1.356(7) . ?
C1 N2 1.358(7) . ?
N2 C21 1.443(7) . ?
N2 C3 1.482(7) . ?
C3 C8 1.505(7) . ?
C3 C4 1.513(8) . ?
C3 H3 1.0000 . ?
C4 C5 1.550(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.535(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.533(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.511(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N9 1.477(7) . ?
C8 H8 1.0000 . ?
N9 C51 1.433(7) . ?
C11 C12 1.405(9) . ?
C11 C18 1.515(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.512(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.534(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.509(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.430(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.525(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.527(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 C29 1.410(8) . ?
C20 C25 1.422(7) . ?
C20 C21 1.429(8) . ?
C21 C22 1.381(8) . ?
C22 C23 1.415(8) . ?
C22 C61 1.519(8) . ?
C23 C24 1.373(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.413(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.426(8) . ?
C26 C27 1.361(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.423(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(7) . ?
C28 C71 1.512(8) . ?
C29 H29 0.9500 . ?
C50 C59 1.418(8) . ?
C50 C55 1.425(8) . ?
C50 C51 1.430(7) . ?
C51 C52 1.374(8) . ?
C52 C53 1.427(8) . ?
C52 C81 1.514(7) . ?
C53 C54 1.369(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.413(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.420(8) . ?
C56 C57 1.358(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.431(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.374(8) . ?
C58 C91 1.508(8) . ?
C59 H59 0.9500 . ?
C61 C66 1.533(8) . ?
C61 C62 1.545(8) . ?
C61 H61 1.0000 . ?
C62 C63 1.530(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.523(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.536(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.533(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C71 C76 1.522(8) . ?
C71 C72 1.541(8) . ?
C71 H71 1.0000 . ?
C72 C73 1.537(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.513(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.522(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.530(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C81 C82 1.535(7) . ?
C81 C86 1.539(7) . ?
C81 H81 1.0000 . ?
C82 C83 1.536(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.519(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.525(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.528(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C91 C92 1.542(8) . ?
C91 C96 1.561(8) . ?
C91 H91 1.0000 . ?
C92 C93 1.522(8) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.526(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.526(9) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.507(9) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C15 96.6(2) . . ?
C1 Ir1 C16 96.9(2) . . ?
C15 Ir1 C16 39.4(2) . . ?
C1 Ir1 C11 154.6(2) . . ?
C15 Ir1 C11 97.6(2) . . ?
C16 Ir1 C11 81.2(2) . . ?
C1 Ir1 C12 167.7(2) . . ?
C15 Ir1 C12 80.1(2) . . ?
C16 Ir1 C12 88.1(2) . . ?
C11 Ir1 C12 37.3(2) . . ?
C1 Ir1 Cl1 88.65(14) . . ?
C15 Ir1 Cl1 152.90(17) . . ?
C16 Ir1 Cl1 165.86(16) . . ?
C11 Ir1 Cl1 88.17(16) . . ?
C12 Ir1 Cl1 89.08(15) . . ?
N9 C1 N2 107.4(4) . . ?
N9 C1 Ir1 127.2(4) . . ?
N2 C1 Ir1 124.9(4) . . ?
C1 N2 C21 127.4(4) . . ?
C1 N2 C3 110.5(4) . . ?
C21 N2 C3 117.8(4) . . ?
N2 C3 C8 100.4(4) . . ?
N2 C3 C4 121.4(4) . . ?
C8 C3 C4 109.9(4) . . ?
N2 C3 H3 108.1 . . ?
C8 C3 H3 108.1 . . ?
C4 C3 H3 108.1 . . ?
C3 C4 C5 106.2(4) . . ?
C3 C4 H4A 110.5 . . ?
C5 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
C5 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
C6 C5 C4 113.7(5) . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 C5 113.4(5) . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C6 105.3(5) . . ?
C8 C7 H7A 110.7 . . ?
C6 C7 H7A 110.7 . . ?
C8 C7 H7B 110.7 . . ?
C6 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
N9 C8 C3 100.6(4) . . ?
N9 C8 C7 121.9(5) . . ?
C3 C8 C7 111.3(5) . . ?
N9 C8 H8 107.4 . . ?
C3 C8 H8 107.4 . . ?
C7 C8 H8 107.4 . . ?
C1 N9 C51 129.0(4) . . ?
C1 N9 C8 110.2(4) . . ?
C51 N9 C8 118.1(4) . . ?
C12 C11 C18 126.4(5) . . ?
C12 C11 Ir1 73.0(3) . . ?
C18 C11 Ir1 107.3(4) . . ?
C12 C11 H11 116.8 . . ?
C18 C11 H11 116.8 . . ?
Ir1 C11 H11 89.7 . . ?
C11 C12 C13 125.9(5) . . ?
C11 C12 Ir1 69.7(3) . . ?
C13 C12 Ir1 112.9(4) . . ?
C11 C12 H12 117.1 . . ?
C13 C12 H12 117.1 . . ?
Ir1 C12 H12 87.4 . . ?
C12 C13 C14 110.8(5) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C13 113.1(5) . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 125.8(5) . . ?
C16 C15 Ir1 70.8(3) . . ?
C14 C15 Ir1 111.2(4) . . ?
C16 C15 H15 117.1 . . ?
C14 C15 H15 117.1 . . ?
Ir1 C15 H15 87.9 . . ?
C15 C16 C17 124.0(5) . . ?
C15 C16 Ir1 69.8(3) . . ?
C17 C16 Ir1 113.8(4) . . ?
C15 C16 H16 118.0 . . ?
C17 C16 H16 118.0 . . ?
Ir1 C16 H16 86.4 . . ?
C16 C17 C18 110.4(5) . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C11 C18 C17 112.6(5) . . ?
C11 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C11 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C29 C20 C25 118.6(5) . . ?
C29 C20 C21 122.9(5) . . ?
C25 C20 C21 118.5(5) . . ?
C22 C21 C20 121.2(5) . . ?
C22 C21 N2 121.2(5) . . ?
C20 C21 N2 116.6(5) . . ?
C21 C22 C23 118.7(5) . . ?
C21 C22 C61 122.6(5) . . ?
C23 C22 C61 118.5(5) . . ?
C24 C23 C22 121.5(5) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 120.1(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 119.5(5) . . ?
C24 C25 C26 122.1(5) . . ?
C20 C25 C26 118.5(5) . . ?
C27 C26 C25 121.0(5) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 121.4(5) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C29 C28 C27 117.8(5) . . ?
C29 C28 C71 122.5(5) . . ?
C27 C28 C71 119.6(5) . . ?
C28 C29 C20 122.8(5) . . ?
C28 C29 H29 118.6 . . ?
C20 C29 H29 118.6 . . ?
C59 C50 C55 118.5(5) . . ?
C59 C50 C51 123.2(5) . . ?
C55 C50 C51 118.4(5) . . ?
C52 C51 C50 122.6(5) . . ?
C52 C51 N9 121.3(5) . . ?
C50 C51 N9 115.9(5) . . ?
C51 C52 C53 117.4(5) . . ?
C51 C52 C81 123.7(5) . . ?
C53 C52 C81 118.7(5) . . ?
C54 C53 C52 122.0(5) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C53 C54 C55 120.8(5) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C54 C55 C56 122.5(5) . . ?
C54 C55 C50 118.8(5) . . ?
C56 C55 C50 118.7(5) . . ?
C57 C56 C55 121.1(5) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C58 121.2(5) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C59 C58 C57 118.1(5) . . ?
C59 C58 C91 120.8(5) . . ?
C57 C58 C91 121.0(5) . . ?
C58 C59 C50 122.3(5) . . ?
C58 C59 H59 118.8 . . ?
C50 C59 H59 118.8 . . ?
C22 C61 C66 114.5(5) . . ?
C22 C61 C62 110.0(4) . . ?
C66 C61 C62 108.4(5) . . ?
C22 C61 H61 107.9 . . ?
C66 C61 H61 107.9 . . ?
C62 C61 H61 107.9 . . ?
C63 C62 C61 110.6(5) . . ?
C63 C62 H62A 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C64 C63 C62 112.2(5) . . ?
C64 C63 H63A 109.2 . . ?
C62 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
C62 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 C65 112.4(5) . . ?
C63 C64 H64A 109.1 . . ?
C65 C64 H64A 109.1 . . ?
C63 C64 H64B 109.1 . . ?
C65 C64 H64B 109.1 . . ?
H64A C64 H64B 107.9 . . ?
C66 C65 C64 111.2(5) . . ?
C66 C65 H65A 109.4 . . ?
C64 C65 H65A 109.4 . . ?
C66 C65 H65B 109.4 . . ?
C64 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C61 C66 C65 109.9(5) . . ?
C61 C66 H66A 109.7 . . ?
C65 C66 H66A 109.7 . . ?
C61 C66 H66B 109.7 . . ?
C65 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
C28 C71 C76 114.3(5) . . ?
C28 C71 C72 110.3(5) . . ?
C76 C71 C72 109.6(5) . . ?
C28 C71 H71 107.4 . . ?
C76 C71 H71 107.4 . . ?
C72 C71 H71 107.4 . . ?
C73 C72 C71 111.3(5) . . ?
C73 C72 H72A 109.4 . . ?
C71 C72 H72A 109.4 . . ?
C73 C72 H72B 109.4 . . ?
C71 C72 H72B 109.4 . . ?
H72A C72 H72B 108.0 . . ?
C74 C73 C72 111.6(5) . . ?
C74 C73 H73A 109.3 . . ?
C72 C73 H73A 109.3 . . ?
C74 C73 H73B 109.3 . . ?
C72 C73 H73B 109.3 . . ?
H73A C73 H73B 108.0 . . ?
C73 C74 C75 111.4(5) . . ?
C73 C74 H74A 109.3 . . ?
C75 C74 H74A 109.3 . . ?
C73 C74 H74B 109.3 . . ?
C75 C74 H74B 109.3 . . ?
H74A C74 H74B 108.0 . . ?
C74 C75 C76 110.5(5) . . ?
C74 C75 H75A 109.6 . . ?
C76 C75 H75A 109.6 . . ?
C74 C75 H75B 109.6 . . ?
C76 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
C71 C76 C75 112.1(5) . . ?
C71 C76 H76A 109.2 . . ?
C75 C76 H76A 109.2 . . ?
C71 C76 H76B 109.2 . . ?
C75 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C52 C81 C82 110.4(5) . . ?
C52 C81 C86 112.7(4) . . ?
C82 C81 C86 110.5(5) . . ?
C52 C81 H81 107.7 . . ?
C82 C81 H81 107.7 . . ?
C86 C81 H81 107.7 . . ?
C81 C82 C83 112.0(5) . . ?
C81 C82 H82A 109.2 . . ?
C83 C82 H82A 109.2 . . ?
C81 C82 H82B 109.2 . . ?
C83 C82 H82B 109.2 . . ?
H82A C82 H82B 107.9 . . ?
C84 C83 C82 110.4(5) . . ?
C84 C83 H83A 109.6 . . ?
C82 C83 H83A 109.6 . . ?
C84 C83 H83B 109.6 . . ?
C82 C83 H83B 109.6 . . ?
H83A C83 H83B 108.1 . . ?
C83 C84 C85 111.7(5) . . ?
C83 C84 H84A 109.3 . . ?
C85 C84 H84A 109.3 . . ?
C83 C84 H84B 109.3 . . ?
C85 C84 H84B 109.3 . . ?
H84A C84 H84B 108.0 . . ?
C84 C85 C86 111.2(5) . . ?
C84 C85 H85A 109.4 . . ?
C86 C85 H85A 109.4 . . ?
C84 C85 H85B 109.4 . . ?
C86 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
C85 C86 C81 111.6(5) . . ?
C85 C86 H86A 109.3 . . ?
C81 C86 H86A 109.3 . . ?
C85 C86 H86B 109.3 . . ?
C81 C86 H86B 109.3 . . ?
H86A C86 H86B 108.0 . . ?
C58 C91 C92 115.1(5) . . ?
C58 C91 C96 108.9(5) . . ?
C92 C91 C96 109.9(5) . . ?
C58 C91 H91 107.6 . . ?
C92 C91 H91 107.6 . . ?
C96 C91 H91 107.6 . . ?
C93 C92 C91 112.2(5) . . ?
C93 C92 H92A 109.2 . . ?
C91 C92 H92A 109.2 . . ?
C93 C92 H92B 109.2 . . ?
C91 C92 H92B 109.2 . . ?
H92A C92 H92B 107.9 . . ?
C92 C93 C94 111.4(5) . . ?
C92 C93 H93A 109.4 . . ?
C94 C93 H93A 109.4 . . ?
C92 C93 H93B 109.4 . . ?
C94 C93 H93B 109.4 . . ?
H93A C93 H93B 108.0 . . ?
C93 C94 C95 110.9(5) . . ?
C93 C94 H94A 109.5 . . ?
C95 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C95 C94 H94B 109.5 . . ?
H94A C94 H94B 108.1 . . ?
C96 C95 C94 111.3(5) . . ?
C96 C95 H95A 109.4 . . ?
C94 C95 H95A 109.4 . . ?
C96 C95 H95B 109.4 . . ?
C94 C95 H95B 109.4 . . ?
H95A C95 H95B 108.0 . . ?
C95 C96 C91 112.1(5) . . ?
C95 C96 H96A 109.2 . . ?
C91 C96 H96A 109.2 . . ?
C95 C96 H96B 109.2 . . ?
C91 C96 H96B 109.2 . . ?
H96A C96 H96B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N9 C1 N2 C21 -164.8(5) . . . . ?
Ir1 C1 N2 C21 22.3(8) . . . . ?
N9 C1 N2 C3 -8.9(6) . . . . ?
Ir1 C1 N2 C3 178.2(3) . . . . ?
C1 N2 C3 C8 26.1(5) . . . . ?
C21 N2 C3 C8 -175.3(4) . . . . ?
C1 N2 C3 C4 147.3(5) . . . . ?
C21 N2 C3 C4 -54.2(7) . . . . ?
N2 C3 C4 C5 -176.4(4) . . . . ?
C8 C3 C4 C5 -59.9(6) . . . . ?
C3 C4 C5 C6 52.4(6) . . . . ?
C4 C5 C6 C7 -52.1(7) . . . . ?
C5 C6 C7 C8 53.6(6) . . . . ?
N2 C3 C8 N9 -30.9(5) . . . . ?
C4 C3 C8 N9 -160.0(4) . . . . ?
N2 C3 C8 C7 -161.5(4) . . . . ?
C4 C3 C8 C7 69.5(6) . . . . ?
C6 C7 C8 N9 179.3(5) . . . . ?
C6 C7 C8 C3 -62.3(6) . . . . ?
N2 C1 N9 C51 -174.0(5) . . . . ?
Ir1 C1 N9 C51 -1.3(8) . . . . ?
N2 C1 N9 C8 -13.3(6) . . . . ?
Ir1 C1 N9 C8 159.4(4) . . . . ?
C3 C8 N9 C1 28.9(5) . . . . ?
C7 C8 N9 C1 152.5(5) . . . . ?
C3 C8 N9 C51 -168.0(4) . . . . ?
C7 C8 N9 C51 -44.5(7) . . . . ?
C18 C11 C12 C13 4.9(9) . . . . ?
Ir1 C11 C12 C13 104.1(5) . . . . ?
C18 C11 C12 Ir1 -99.2(5) . . . . ?
C11 C12 C13 C14 -94.9(7) . . . . ?
Ir1 C12 C13 C14 -14.1(6) . . . . ?
C12 C13 C14 C15 34.0(7) . . . . ?
C13 C14 C15 C16 42.7(8) . . . . ?
C13 C14 C15 Ir1 -38.3(6) . . . . ?
C14 C15 C16 C17 2.9(9) . . . . ?
Ir1 C15 C16 C17 105.7(5) . . . . ?
C14 C15 C16 Ir1 -102.8(6) . . . . ?
C15 C16 C17 C18 -96.3(6) . . . . ?
Ir1 C16 C17 C18 -15.3(6) . . . . ?
C12 C11 C18 C17 39.5(8) . . . . ?
Ir1 C11 C18 C17 -41.8(5) . . . . ?
C16 C17 C18 C11 38.2(7) . . . . ?
C29 C20 C21 C22 174.9(5) . . . . ?
C25 C20 C21 C22 -1.2(7) . . . . ?
C29 C20 C21 N2 6.3(7) . . . . ?
C25 C20 C21 N2 -169.8(4) . . . . ?
C1 N2 C21 C22 74.1(7) . . . . ?
C3 N2 C21 C22 -80.3(6) . . . . ?
C1 N2 C21 C20 -117.3(6) . . . . ?
C3 N2 C21 C20 88.3(6) . . . . ?
C20 C21 C22 C23 6.9(8) . . . . ?
N2 C21 C22 C23 175.0(5) . . . . ?
C20 C21 C22 C61 -167.7(5) . . . . ?
N2 C21 C22 C61 0.3(8) . . . . ?
C21 C22 C23 C24 -7.0(8) . . . . ?
C61 C22 C23 C24 167.8(5) . . . . ?
C22 C23 C24 C25 1.2(8) . . . . ?
C23 C24 C25 C20 4.6(8) . . . . ?
C23 C24 C25 C26 -174.7(5) . . . . ?
C29 C20 C25 C24 179.1(5) . . . . ?
C21 C20 C25 C24 -4.6(7) . . . . ?
C29 C20 C25 C26 -1.5(7) . . . . ?
C21 C20 C25 C26 174.8(5) . . . . ?
C24 C25 C26 C27 178.7(5) . . . . ?
C20 C25 C26 C27 -0.7(8) . . . . ?
C25 C26 C27 C28 2.2(8) . . . . ?
C26 C27 C28 C29 -1.4(8) . . . . ?
C26 C27 C28 C71 176.6(5) . . . . ?
C27 C28 C29 C20 -0.9(7) . . . . ?
C71 C28 C29 C20 -178.9(5) . . . . ?
C25 C20 C29 C28 2.3(7) . . . . ?
C21 C20 C29 C28 -173.8(5) . . . . ?
C59 C50 C51 C52 178.7(5) . . . . ?
C55 C50 C51 C52 -1.4(7) . . . . ?
C59 C50 C51 N9 4.3(7) . . . . ?
C55 C50 C51 N9 -175.8(4) . . . . ?
C1 N9 C51 C52 76.4(7) . . . . ?
C8 N9 C51 C52 -83.0(6) . . . . ?
C1 N9 C51 C50 -109.1(6) . . . . ?
C8 N9 C51 C50 91.5(6) . . . . ?
C50 C51 C52 C53 1.2(8) . . . . ?
N9 C51 C52 C53 175.3(5) . . . . ?
C50 C51 C52 C81 -174.5(5) . . . . ?
N9 C51 C52 C81 -0.3(8) . . . . ?
C51 C52 C53 C54 -1.0(8) . . . . ?
C81 C52 C53 C54 174.9(5) . . . . ?
C52 C53 C54 C55 0.9(9) . . . . ?
C53 C54 C55 C56 -179.1(5) . . . . ?
C53 C54 C55 C50 -1.0(8) . . . . ?
C59 C50 C55 C54 -178.9(5) . . . . ?
C51 C50 C55 C54 1.2(7) . . . . ?
C59 C50 C55 C56 -0.7(7) . . . . ?
C51 C50 C55 C56 179.4(5) . . . . ?
C54 C55 C56 C57 176.9(5) . . . . ?
C50 C55 C56 C57 -1.2(8) . . . . ?
C55 C56 C57 C58 1.1(8) . . . . ?
C56 C57 C58 C59 1.0(8) . . . . ?
C56 C57 C58 C91 -174.7(5) . . . . ?
C57 C58 C59 C50 -3.0(8) . . . . ?
C91 C58 C59 C50 172.7(5) . . . . ?
C55 C50 C59 C58 2.9(7) . . . . ?
C51 C50 C59 C58 -177.2(5) . . . . ?
C21 C22 C61 C66 -132.6(5) . . . . ?
C23 C22 C61 C66 52.8(7) . . . . ?
C21 C22 C61 C62 105.0(6) . . . . ?
C23 C22 C61 C62 -69.6(6) . . . . ?
C22 C61 C62 C63 -174.1(5) . . . . ?
C66 C61 C62 C63 60.0(6) . . . . ?
C61 C62 C63 C64 -55.0(6) . . . . ?
C62 C63 C64 C65 50.8(7) . . . . ?
C63 C64 C65 C66 -52.3(7) . . . . ?
C22 C61 C66 C65 175.1(5) . . . . ?
C62 C61 C66 C65 -61.7(6) . . . . ?
C64 C65 C66 C61 58.1(7) . . . . ?
C29 C28 C71 C76 -29.1(7) . . . . ?
C27 C28 C71 C76 152.9(5) . . . . ?
C29 C28 C71 C72 95.0(6) . . . . ?
C27 C28 C71 C72 -83.0(6) . . . . ?
C28 C71 C72 C73 178.2(5) . . . . ?
C76 C71 C72 C73 -55.0(7) . . . . ?
C71 C72 C73 C74 55.1(8) . . . . ?
C72 C73 C74 C75 -55.3(7) . . . . ?
C73 C74 C75 C76 55.7(7) . . . . ?
C28 C71 C76 C75 -179.0(5) . . . . ?
C72 C71 C76 C75 56.5(6) . . . . ?
C74 C75 C76 C71 -57.1(7) . . . . ?
C51 C52 C81 C82 108.3(6) . . . . ?
C53 C52 C81 C82 -67.3(6) . . . . ?
C51 C52 C81 C86 -127.6(6) . . . . ?
C53 C52 C81 C86 56.8(7) . . . . ?
C52 C81 C82 C83 -179.9(5) . . . . ?
C86 C81 C82 C83 54.7(6) . . . . ?
C81 C82 C83 C84 -55.8(6) . . . . ?
C82 C83 C84 C85 56.2(7) . . . . ?
C83 C84 C85 C86 -56.3(7) . . . . ?
C84 C85 C86 C81 55.2(7) . . . . ?
C52 C81 C86 C85 -178.3(5) . . . . ?
C82 C81 C86 C85 -54.2(7) . . . . ?
C59 C58 C91 C92 134.6(5) . . . . ?
C57 C58 C91 C92 -49.8(7) . . . . ?
C59 C58 C91 C96 -101.5(6) . . . . ?
C57 C58 C91 C96 74.0(6) . . . . ?
C58 C91 C92 C93 176.5(5) . . . . ?
C96 C91 C92 C93 53.1(7) . . . . ?
C91 C92 C93 C94 -55.5(7) . . . . ?
C92 C93 C94 C95 56.4(7) . . . . ?
C93 C94 C95 C96 -56.9(8) . . . . ?
C94 C95 C96 C91 56.1(8) . . . . ?
C58 C91 C96 C95 179.4(5) . . . . ?
C92 C91 C96 C95 -53.7(7) . . . . ?

_refine_diff_density_max         1.575
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.086

