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

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

data_rei103_0t
_database_code_depnum_ccdc_archive 'CCDC 1011533'
_audit_update_record             
;
2014-07-01 deposited with the CCDC.
2015-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H27 Au B Cl N2 O2'
_chemical_formula_weight         546.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2950(11)
_cell_length_b                   10.5120(8)
_cell_length_c                   16.9583(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.328(4)
_cell_angle_gamma                90
_cell_volume                     1967.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.628
_shelx_estimated_absorpt_T_min   0.341
_shelx_estimated_absorpt_T_max   0.516
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3863
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.987
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3863
_reflns_number_gt                3541
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²+18.5450P] 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_number_reflns         3863
_refine_ls_number_parameters     233
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.147
_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
Au1 Au 0.66569(4) 0.73319(3) 0.13183(3) 0.01133(14) Uani 1 1 d . . . . .
B1 B 0.4882(13) 0.7158(11) 0.1600(8) 0.017(3) Uani 1 1 d . . . . .
C1 C 0.4988(10) 0.7463(9) 0.2540(7) 0.011(2) Uani 1 1 d . . . . .
C2 C 0.4665(9) 0.5679(9) 0.1441(6) 0.0101(19) Uani 1 1 d . U . . .
C3 C 0.3860(10) 0.8053(9) 0.1112(6) 0.010(2) Uani 1 1 d . . . . .
C4 C 0.5437(12) 0.9729(10) 0.2502(7) 0.020(3) Uani 1 1 d . . . . .
H4A H 0.5775 0.9523 0.2031 0.030 Uiso 1 1 calc R U . . .
H4B H 0.6015 1.0256 0.2877 0.030 Uiso 1 1 calc R U . . .
H4C H 0.4676 1.0197 0.2327 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5184(11) 0.8509(11) 0.3780(7) 0.017(2) Uani 1 1 d . U . . .
C6 C 0.6456(12) 0.8673(11) 0.4298(7) 0.024(3) Uani 1 1 d . . . . .
H6A H 0.6987 0.8006 0.4165 0.036 Uiso 1 1 calc R U . . .
H6B H 0.6424 0.8609 0.4870 0.036 Uiso 1 1 calc R U . . .
H6C H 0.6774 0.9509 0.4194 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4309(11) 0.9496(11) 0.3976(7) 0.019(2) Uani 1 1 d . . . . .
H7A H 0.4694 1.0336 0.4019 0.029 Uiso 1 1 calc R U . . .
H7B H 0.4093 0.9279 0.4489 0.029 Uiso 1 1 calc R U . . .
H7C H 0.3576 0.9509 0.3546 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4714(12) 0.7150(11) 0.3832(7) 0.021(2) Uani 1 1 d . U . . .
H8A H 0.5235 0.6677 0.4280 0.025 Uiso 1 1 calc R U . . .
H8B H 0.3874 0.7157 0.3917 0.025 Uiso 1 1 calc R U . . .
C9 C 0.6291(11) 0.4664(11) 0.2466(8) 0.021(3) Uani 1 1 d . . . . .
H9A H 0.6686 0.5499 0.2504 0.032 Uiso 1 1 calc R U . . .
H9B H 0.6869 0.4007 0.2384 0.032 Uiso 1 1 calc R U . . .
H9C H 0.6019 0.4489 0.2967 0.032 Uiso 1 1 calc R U . . .
C10 C 0.4614(10) 0.3466(9) 0.1451(7) 0.015(2) Uani 1 1 d . . . . .
C11 C 0.5470(15) 0.2462(10) 0.1256(11) 0.028(3) Uani 1 1 d . . . . .
H11A H 0.6018 0.2847 0.0947 0.041 Uiso 1 1 calc R U . . .
H11B H 0.5001 0.1783 0.0937 0.041 Uiso 1 1 calc R U . . .
H11C H 0.5945 0.2105 0.1759 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3874(11) 0.2964(11) 0.2045(6) 0.017(2) Uani 1 1 d . . . . .
H12A H 0.4424 0.2697 0.2545 0.026 Uiso 1 1 calc R U . . .
H12B H 0.3385 0.2236 0.1804 0.026 Uiso 1 1 calc R U . . .
H12C H 0.3339 0.3638 0.2164 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3853(11) 0.3975(9) 0.0676(7) 0.016(2) Uani 1 1 d . . . . .
H13A H 0.4248 0.3813 0.0217 0.019 Uiso 1 1 calc R U . . .
H13B H 0.3041 0.3575 0.0559 0.019 Uiso 1 1 calc R U . . .
C14 C 0.3999(11) 0.8946(10) 0.0527(7) 0.018(2) Uani 1 1 d . . . . .
H14 H 0.4762 0.9009 0.0380 0.022 Uiso 1 1 calc R U . . .
C15 C 0.3070(11) 0.9742(11) 0.0153(7) 0.020(2) Uani 1 1 d . . . . .
H15 H 0.3204 1.0338 -0.0240 0.024 Uiso 1 1 calc R U . . .
C16 C 0.1964(11) 0.9670(10) 0.0349(7) 0.018(2) Uani 1 1 d . . . . .
H16 H 0.1324 1.0209 0.0088 0.022 Uiso 1 1 calc R U . . .
C17 C 0.1773(11) 0.8818(10) 0.0922(8) 0.020(2) Uani 1 1 d . . . . .
H17 H 0.1005 0.8781 0.1066 0.023 Uiso 1 1 calc R U . . .
C18 C 0.2684(11) 0.8021(11) 0.1290(7) 0.019(2) Uani 1 1 d . . . . .
H18 H 0.2526 0.7427 0.1676 0.022 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8570(3) 0.7400(2) 0.09153(18) 0.0161(6) Uani 1 1 d . . . . .
N1 N 0.5208(9) 0.8559(8) 0.2904(6) 0.0151(19) Uani 1 1 d . . . . .
N2 N 0.5236(8) 0.4659(8) 0.1778(6) 0.0150(18) Uani 1 1 d . . . . .
O1 O 0.4761(8) 0.6574(7) 0.3053(5) 0.0192(17) Uani 1 1 d . . . . .
O2 O 0.3763(7) 0.5348(7) 0.0817(5) 0.0171(17) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 B1 2.166(14) . ?
Au1 Cl1 2.403(3) . ?
B1 C3 1.579(17) . ?
B1 C2 1.589(14) . ?
B1 C1 1.604(17) . ?
C1 N1 1.306(14) . ?
C1 O1 1.339(13) . ?
C2 N2 1.317(14) . ?
C2 O2 1.348(13) . ?
C3 C14 1.398(15) . ?
C3 C18 1.423(16) . ?
C4 N1 1.456(13) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.492(14) . ?
C5 C7 1.518(15) . ?
C5 C6 1.526(17) . ?
C5 C8 1.534(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 O1 1.463(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.479(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N2 1.486(13) . ?
C10 C13 1.507(16) . ?
C10 C11 1.515(15) . ?
C10 C12 1.533(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O2 1.470(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.385(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.361(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(17) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 Au1 Cl1 175.2(4) . . ?
C3 B1 C2 115.2(10) . . ?
C3 B1 C1 107.0(10) . . ?
C2 B1 C1 109.8(9) . . ?
C3 B1 Au1 116.2(8) . . ?
C2 B1 Au1 99.3(8) . . ?
C1 B1 Au1 109.0(8) . . ?
N1 C1 O1 110.6(10) . . ?
N1 C1 B1 127.7(10) . . ?
O1 C1 B1 121.5(9) . . ?
N2 C2 O2 110.4(9) . . ?
N2 C2 B1 132.8(10) . . ?
O2 C2 B1 116.7(9) . . ?
C14 C3 C18 114.6(10) . . ?
C14 C3 B1 126.2(10) . . ?
C18 C3 B1 119.1(10) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C7 110.2(9) . . ?
N1 C5 C6 110.8(9) . . ?
C7 C5 C6 111.9(10) . . ?
N1 C5 C8 99.8(8) . . ?
C7 C5 C8 112.0(10) . . ?
C6 C5 C8 111.5(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 C5 104.7(8) . . ?
O1 C8 H8A 110.8 . . ?
C5 C8 H8A 110.8 . . ?
O1 C8 H8B 110.8 . . ?
C5 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C13 99.4(8) . . ?
N2 C10 C11 113.4(10) . . ?
C13 C10 C11 109.2(11) . . ?
N2 C10 C12 109.0(9) . . ?
C13 C10 C12 113.9(9) . . ?
C11 C10 C12 111.5(9) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 C10 104.6(8) . . ?
O2 C13 H13A 110.8 . . ?
C10 C13 H13A 110.8 . . ?
O2 C13 H13B 110.8 . . ?
C10 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
C15 C14 C3 122.8(11) . . ?
C15 C14 H14 118.6 . . ?
C3 C14 H14 118.6 . . ?
C16 C15 C14 120.0(11) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0(11) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.3(11) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C3 122.3(11) . . ?
C17 C18 H18 118.9 . . ?
C3 C18 H18 118.9 . . ?
C1 N1 C4 124.0(10) . . ?
C1 N1 C5 113.4(9) . . ?
C4 N1 C5 122.6(9) . . ?
C2 N2 C9 125.3(9) . . ?
C2 N2 C10 112.1(10) . . ?
C9 N2 C10 122.3(9) . . ?
C1 O1 C8 110.3(8) . . ?
C2 O2 C13 108.3(8) . . ?

_refine_diff_density_max         2.096
_refine_diff_density_min         -3.545
_refine_diff_density_rms         0.346

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1011534'
_audit_update_record             
;
2014-07-01 deposited with the CCDC.
2015-02-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H79 Au B Cl N4 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1079.42

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.396(2)
_cell_length_b                   14.4925(19)
_cell_length_c                   24.966(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.935(6)
_cell_angle_gamma                90
_cell_volume                     5469.4(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9708
_cell_measurement_theta_min      2.7174
_cell_measurement_theta_max      25.0081
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232

_exptl_absorpt_coefficient_mu    2.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            107465
_diffrn_reflns_av_R_equivalents  0.1218
_diffrn_reflns_av_unetI/netI     0.1675
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
;

_reflns_number_total             9566
_reflns_number_gt                5841
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1768
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.077
_refine_ls_number_reflns         9566
_refine_ls_number_parameters     704
_refine_ls_number_restraints     1032
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+56.3246P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.610
_refine_diff_density_min         -2.353
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.22027(3) 0.05508(3) 0.30787(2) 0.03812(16) Uani d U . . 1.0 . .
B B1 0.1692(8) 0.1266(8) 0.3717(5) 0.034(2) Uani d U . . 1.0 . .
C C1 0.0649(7) 0.1136(7) 0.3659(4) 0.035(2) Uani d U . . 1.0 . .
C C2 0.2136(7) 0.0642(7) 0.4208(4) 0.035(2) Uani d U . . 1.0 . .
C C3 0.1966(7) 0.2367(7) 0.3795(5) 0.038(2) Uani d U . . 1.0 . .
C C4 0.2708(7) -0.0119(7) 0.2473(4) 0.034(2) Uani d U . . 1.0 . .
C C40 0.3762(15) 0.1030(13) 0.2368(9) 0.047(4) Uani d U P D 0.42(3) A 1
C C5 0.456(2) 0.1031(19) 0.2746(15) 0.047(4) Uani d U P D 0.42(3) A 1
C C6 0.493(2) 0.016(2) 0.3044(14) 0.044(5) Uani d U P D 0.42(3) A 1
H H6 0.4633 -0.038 0.2834 0.053 Uiso calc U P R 0.42(3) A 1
C C7 0.593(2) 0.005(3) 0.3082(15) 0.044(7) Uani d U P D 0.42(3) A 1
H H7A 0.6062 0.0013 0.2714 0.066 Uiso calc U P R 0.42(3) A 1
H H7B 0.6133 -0.0509 0.3285 0.066 Uiso calc U P R 0.42(3) A 1
H H7C 0.6234 0.0589 0.3271 0.066 Uiso calc U P R 0.42(3) A 1
C C8 0.468(3) 0.014(3) 0.3604(15) 0.053(7) Uani d U P D 0.42(3) A 1
H H8A 0.5009 0.0618 0.3834 0.079 Uiso calc U P R 0.42(3) A 1
H H8B 0.4827 -0.0467 0.3771 0.079 Uiso calc U P R 0.42(3) A 1
H H8C 0.4043 0.025 0.3568 0.079 Uiso calc U P R 0.42(3) A 1
C C9 0.493(2) 0.190(2) 0.2901(17) 0.052(6) Uani d U P D 0.42(3) A 1
H H9 0.5473 0.1938 0.3152 0.063 Uiso calc U P R 0.42(3) A 1
C C10 0.450(2) 0.269(2) 0.2689(15) 0.059(6) Uani d U P D 0.42(3) A 1
H H10 0.4748 0.327 0.281 0.071 Uiso calc U P R 0.42(3) A 1
C C11 0.373(2) 0.2671(18) 0.2314(15) 0.063(6) Uani d U P D 0.42(3) A 1
H H11 0.3435 0.3232 0.2196 0.075 Uiso calc U P R 0.42(3) A 1
C C12 0.337(2) 0.1807(18) 0.2096(14) 0.061(4) Uani d U P D 0.42(3) A 1
C C13 0.254(2) 0.178(2) 0.1649(12) 0.072(5) Uani d U P D 0.42(3) A 1
H H13 0.2419 0.1111 0.1559 0.087 Uiso calc U P R 0.42(3) A 1
C C14 0.272(3) 0.225(3) 0.1118(14) 0.085(8) Uani d U P D 0.42(3) A 1
H H14A 0.225 0.2091 0.0811 0.128 Uiso calc U P R 0.42(3) A 1
H H14B 0.3292 0.2039 0.1041 0.128 Uiso calc U P R 0.42(3) A 1
H H14C 0.2741 0.2923 0.1168 0.128 Uiso calc U P R 0.42(3) A 1
C C15 0.172(2) 0.218(3) 0.1822(15) 0.080(8) Uani d U P D 0.42(3) A 1
H H15A 0.1483 0.1728 0.2051 0.12 Uiso calc U P R 0.42(3) A 1
H H15B 0.127 0.2309 0.1497 0.12 Uiso calc U P R 0.42(3) A 1
H H15C 0.1874 0.2747 0.2028 0.12 Uiso calc U P R 0.42(3) A 1
C C40A 0.3795(12) 0.1030(11) 0.2303(7) 0.044(3) Uani d U P D 0.58(3) A 2
C C5A 0.4586(16) 0.1053(15) 0.2678(11) 0.048(4) Uani d U P D 0.58(3) A 2
C C6A 0.5037(16) 0.0180(17) 0.2926(11) 0.047(5) Uani d U P D 0.58(3) A 2
H H6A 0.4745 -0.036 0.2715 0.056 Uiso calc U P R 0.58(3) A 2
C C7A 0.6024(17) 0.018(2) 0.2886(14) 0.061(7) Uani d U P D 0.58(3) A 2
H H7A1 0.6306 0.0742 0.3048 0.091 Uiso calc U P R 0.58(3) A 2
H H7A2 0.608 0.0141 0.2502 0.091 Uiso calc U P R 0.58(3) A 2
H H7A3 0.6315 -0.036 0.3082 0.091 Uiso calc U P R 0.58(3) A 2
C C8A 0.492(2) 0.008(2) 0.3510(12) 0.061(7) Uani d U P D 0.58(3) A 2
H H8A1 0.5133 0.0646 0.3712 0.091 Uiso calc U P R 0.58(3) A 2
H H8A2 0.5264 -0.0447 0.3678 0.091 Uiso calc U P R 0.58(3) A 2
H H8A3 0.4295 -0.0009 0.352 0.091 Uiso calc U P R 0.58(3) A 2
C C9A 0.5013(19) 0.1900(16) 0.2787(13) 0.055(5) Uani d U P D 0.58(3) A 2
H H9A 0.5551 0.1935 0.3045 0.066 Uiso calc U P R 0.58(3) A 2
C C10A 0.4660(18) 0.2685(16) 0.2521(12) 0.065(6) Uani d U P D 0.58(3) A 2
H H10A 0.4943 0.3263 0.261 0.078 Uiso calc U P R 0.58(3) A 2
C C11A 0.3910(18) 0.2643(14) 0.2135(12) 0.066(5) Uani d U P D 0.58(3) A 2
H H11A 0.3704 0.3184 0.1936 0.079 Uiso calc U P R 0.58(3) A 2
C C12A 0.3422(17) 0.1799(14) 0.2019(11) 0.062(4) Uani d U P D 0.58(3) A 2
C C13A 0.2565(16) 0.1770(18) 0.1597(10) 0.074(4) Uani d U P D 0.58(3) A 2
H H13A 0.2238 0.1195 0.1657 0.089 Uiso calc U P R 0.58(3) A 2
C C14A 0.282(2) 0.171(2) 0.1021(10) 0.084(7) Uani d U P D 0.58(3) A 2
H H14D 0.229 0.1789 0.0738 0.127 Uiso calc U P R 0.58(3) A 2
H H14E 0.3087 0.1107 0.0978 0.127 Uiso calc U P R 0.58(3) A 2
H H14F 0.3248 0.2198 0.0985 0.127 Uiso calc U P R 0.58(3) A 2
C C15A 0.1961(19) 0.2600(18) 0.1639(12) 0.075(6) Uani d U P D 0.58(3) A 2
H H15D 0.186 0.2653 0.2014 0.113 Uiso calc U P R 0.58(3) A 2
H H15E 0.1393 0.2512 0.139 0.113 Uiso calc U P R 0.58(3) A 2
H H15F 0.2243 0.3165 0.154 0.113 Uiso calc U P R 0.58(3) A 2
C C16 0.1692(8) -0.1488(7) 0.2376(5) 0.042(2) Uani d U . . 1.0 . .
C C17 0.1930(8) -0.2214(7) 0.2754(5) 0.047(3) Uani d U . . 1.0 . .
C C18 0.2899(9) -0.2412(8) 0.3036(5) 0.054(3) Uani d U . . 1.0 . .
H H18 0.3299 -0.2119 0.2812 0.065 Uiso calc U . R 1.0 . .
C C19 0.3072(11) -0.1954(10) 0.3596(6) 0.080(4) Uani d U . . 1.0 . .
H H19A 0.2671 -0.2213 0.3818 0.121 Uiso calc U . R 1.0 . .
H H19B 0.297 -0.1288 0.3553 0.121 Uiso calc U . R 1.0 . .
H H19C 0.3686 -0.2067 0.3776 0.121 Uiso calc U . R 1.0 . .
C C20 0.3098(12) -0.3433(10) 0.3071(7) 0.098(5) Uani d U . . 1.0 . .
H H20A 0.3729 -0.3527 0.3217 0.148 Uiso calc U . R 1.0 . .
H H20B 0.2947 -0.3708 0.2706 0.148 Uiso calc U . R 1.0 . .
H H20C 0.2748 -0.3728 0.3313 0.148 Uiso calc U . R 1.0 . .
C C21 0.1238(9) -0.2699(8) 0.2876(5) 0.052(3) Uani d U . . 1.0 . .
H H21 0.1355 -0.3179 0.3139 0.063 Uiso calc U . R 1.0 . .
C C22 0.0380(9) -0.2524(8) 0.2637(5) 0.050(3) Uani d U . . 1.0 . .
H H22 -0.0087 -0.2883 0.2729 0.06 Uiso calc U . R 1.0 . .
C C23 0.0200(8) -0.1829(8) 0.2263(5) 0.046(3) Uani d U . . 1.0 . .
H H23 -0.0396 -0.1719 0.2092 0.056 Uiso calc U . R 1.0 . .
C C24 0.0863(7) -0.1277(7) 0.2126(4) 0.038(2) Uani d U . . 1.0 . .
C C25 0.0669(8) -0.0506(8) 0.1714(5) 0.050(3) Uani d U . . 1.0 . .
H H25 0.1222 -0.0135 0.1734 0.059 Uiso calc U . R 1.0 . .
C C26 0.0420(10) -0.0892(9) 0.1143(5) 0.071(4) Uani d U . . 1.0 . .
H H26A 0.0908 -0.1268 0.1062 0.106 Uiso calc U . R 1.0 . .
H H26B 0.03 -0.0384 0.0881 0.106 Uiso calc U . R 1.0 . .
H H26C -0.0111 -0.1276 0.1117 0.106 Uiso calc U . R 1.0 . .
C C27 -0.0037(10) 0.0125(9) 0.1844(6) 0.071(4) Uani d U . . 1.0 . .
H H27A -0.059 -0.0221 0.1821 0.107 Uiso calc U . R 1.0 . .
H H27B -0.0128 0.0635 0.1581 0.107 Uiso calc U . R 1.0 . .
H H27C 0.0147 0.0371 0.2213 0.107 Uiso calc U . R 1.0 . .
C C28 0.3462(8) -0.0463(8) 0.1814(5) 0.045(3) Uani d U . . 1.0 . .
H H28 0.3868 -0.0411 0.1572 0.054 Uiso calc U . R 1.0 . .
C C29 0.2265(6) 0.2861(7) 0.3389(5) 0.036(2) Uani d U . . 1.0 . .
H H29 0.2304 0.2569 0.3053 0.043 Uiso calc U . R 1.0 . .
C C30 0.2511(9) 0.3800(8) 0.3473(6) 0.062(4) Uani d U . . 1.0 . .
H H30 0.2722 0.4135 0.3196 0.074 Uiso calc U . R 1.0 . .
C C31 0.2444(9) 0.4226(9) 0.3957(6) 0.066(4) Uani d U . . 1.0 . .
H H31 0.2594 0.486 0.401 0.079 Uiso calc U . R 1.0 . .
C C32 0.2162(8) 0.3740(8) 0.4362(6) 0.057(3) Uani d U . . 1.0 . .
H H32 0.2131 0.4028 0.4699 0.068 Uiso calc U . R 1.0 . .
C C33 0.1923(8) 0.2827(8) 0.4274(5) 0.050(3) Uani d U . . 1.0 . .
H H33 0.172 0.25 0.4556 0.06 Uiso calc U . R 1.0 . .
C C34 0.2894(7) -0.1166(8) 0.1833(5) 0.043(3) Uani d U . . 1.0 . .
H H34 0.2827 -0.1704 0.1612 0.052 Uiso calc U . R 1.0 . .
C C35 0.2271(7) -0.0599(8) 0.4762(5) 0.045(2) Uani d U . . 1.0 . .
H H35A 0.2444 -0.1143 0.4566 0.054 Uiso calc U . R 1.0 . .
H H35B 0.2001 -0.0815 0.5069 0.054 Uiso calc U . R 1.0 . .
C C36 0.3058(8) 0.0007(8) 0.4963(5) 0.043(2) Uani d U . . 1.0 . .
C C37 0.2999(8) 0.0545(8) 0.5478(5) 0.050(3) Uani d U . . 1.0 . .
H H37A 0.3476 0.1002 0.5547 0.076 Uiso calc U . R 1.0 . .
H H37B 0.3058 0.0119 0.5788 0.076 Uiso calc U . R 1.0 . .
H H37C 0.2426 0.0859 0.5431 0.076 Uiso calc U . R 1.0 . .
C C38 0.3909(8) -0.0538(9) 0.5038(5) 0.054(3) Uani d U . . 1.0 . .
H H38A 0.399 -0.0783 0.4685 0.081 Uiso calc U . R 1.0 . .
H H38B 0.3882 -0.105 0.5291 0.081 Uiso calc U . R 1.0 . .
H H38C 0.4407 -0.0135 0.5187 0.081 Uiso calc U . R 1.0 . .
C C39 0.3632(7) 0.1329(8) 0.4423(5) 0.050(3) Uani d U . . 1.0 . .
H H39A 0.3554 0.1514 0.404 0.075 Uiso calc U . R 1.0 . .
H H39B 0.4219 0.1054 0.4539 0.075 Uiso calc U . R 1.0 . .
H H39C 0.3577 0.1872 0.4649 0.075 Uiso calc U . R 1.0 . .
C C41 -0.0770(8) 0.1631(8) 0.3645(5) 0.049(3) Uani d U . . 1.0 . .
H H41A -0.1075 0.1892 0.3292 0.059 Uiso calc U . R 1.0 . .
H H41B -0.1061 0.1863 0.3939 0.059 Uiso calc U . R 1.0 . .
C C42 -0.0779(7) 0.0584(8) 0.3628(5) 0.044(2) Uani d U . . 1.0 . .
C C43 -0.0873(9) 0.0152(9) 0.4171(5) 0.062(3) Uani d U . . 1.0 . .
H H43A -0.0839 -0.0521 0.4144 0.093 Uiso calc U . R 1.0 . .
H H43B -0.1444 0.0327 0.4259 0.093 Uiso calc U . R 1.0 . .
H H43C -0.0394 0.0373 0.4459 0.093 Uiso calc U . R 1.0 . .
C C44 -0.1477(8) 0.0209(9) 0.3172(6) 0.063(3) Uani d U . . 1.0 . .
H H44A -0.1359 0.0424 0.2821 0.094 Uiso calc U . R 1.0 . .
H H44B -0.2061 0.0425 0.3218 0.094 Uiso calc U . R 1.0 . .
H H44C -0.1463 -0.0467 0.3181 0.094 Uiso calc U . R 1.0 . .
C C45 0.0414(8) -0.0531(7) 0.3435(5) 0.046(3) Uani d U . . 1.0 . .
H H45A 0.0997 -0.0511 0.3332 0.069 Uiso calc U . R 1.0 . .
H H45B -0.0015 -0.0807 0.3138 0.069 Uiso calc U . R 1.0 . .
H H45C 0.0447 -0.0902 0.3767 0.069 Uiso calc U . R 1.0 . .
O O3 0.0571(10) 0.7844(9) 0.4555(7) 0.148(5) Uani d U . D 1.0 . .
C C46 0.1250(13) 0.7172(12) 0.4577(12) 0.160(10) Uani d U . D 1.0 . .
H H46A 0.1771 0.7341 0.4857 0.192 Uiso calc U . R 1.0 . .
H H46B 0.1436 0.7125 0.4219 0.192 Uiso calc U . R 1.0 . .
C C47 0.0873(11) 0.6293(10) 0.4717(8) 0.109(5) Uani d U . D 1.0 . .
H H47A 0.1137 0.6105 0.5094 0.13 Uiso calc U . R 1.0 . .
H H47B 0.0975 0.5799 0.4462 0.13 Uiso calc U . R 1.0 . .
C C48 -0.0088(11) 0.6484(10) 0.4666(7) 0.103(5) Uani d U . D 1.0 . .
H H48A -0.0413 0.6325 0.4296 0.123 Uiso calc U . R 1.0 . .
H H48B -0.034 0.6127 0.4938 0.123 Uiso calc U . R 1.0 . .
C C49 -0.0133(13) 0.7481(11) 0.4768(9) 0.129(7) Uani d U . D 1.0 . .
H H49A -0.0704 0.7741 0.4579 0.155 Uiso calc U . R 1.0 . .
H H49B -0.006 0.7611 0.5163 0.155 Uiso calc U . R 1.0 . .
O O4 0.4443(9) 0.9545(10) 0.0760(5) 0.121(4) Uani d U . D 1.0 . .
C C50 0.3664(12) 0.9365(15) 0.0368(8) 0.135(7) Uani d U . D 1.0 . .
H H50A 0.3468 0.9934 0.0161 0.162 Uiso calc U . R 1.0 . .
H H50B 0.3183 0.9159 0.0553 0.162 Uiso calc U . R 1.0 . .
C C51 0.3854(16) 0.8647(18) -0.0003(9) 0.185(11) Uani d U . D 1.0 . .
H H51A 0.3395 0.8159 -0.0046 0.222 Uiso calc U . R 1.0 . .
H H51B 0.3874 0.891 -0.0367 0.222 Uiso calc U . R 1.0 . .
C C52 0.4713(15) 0.8274(16) 0.0247(9) 0.169(9) Uani d U . D 1.0 . .
H H52A 0.5165 0.8439 0.0029 0.203 Uiso calc U . R 1.0 . .
H H52B 0.4685 0.7593 0.0273 0.203 Uiso calc U . R 1.0 . .
C C53 0.4930(15) 0.8683(15) 0.0789(9) 0.161(8) Uani d U . D 1.0 . .
H H53A 0.4752 0.8266 0.1063 0.193 Uiso calc U . R 1.0 . .
H H53B 0.5574 0.8798 0.0891 0.193 Uiso calc U . R 1.0 . .
Cl Cl1 0.2833(2) 0.6874(2) 0.09986(13) 0.0531(8) Uani d . . . 1.0 . .
N N1 0.0133(6) 0.0414(6) 0.3538(3) 0.0357(19) Uani d U . . 1.0 . .
N N2 0.2952(6) 0.0652(6) 0.4488(4) 0.039(2) Uani d U . . 1.0 . .
N N3 0.3347(6) 0.0162(6) 0.2205(4) 0.041(2) Uani d U . D 1.0 . .
N N4 0.2431(6) -0.0951(6) 0.2238(4) 0.040(2) Uani d U . . 1.0 . .
O O1 0.0166(5) 0.1870(5) 0.3750(3) 0.0417(18) Uani d U . . 1.0 . .
O O2 0.1661(5) -0.0016(5) 0.4396(3) 0.0393(18) Uani d U . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C4 . 2.068(10) ?
Au1 B1 . 2.170(12) ?
B1 C2 . 1.571(16) ?
B1 C1 . 1.596(16) ?
B1 C3 . 1.653(16) ?
C1 N1 . 1.314(13) ?
C1 O1 . 1.343(12) ?
C2 N2 . 1.317(13) ?
C2 O2 . 1.339(12) ?
C3 C33 . 1.381(15) ?
C3 C29 . 1.391(14) ?
C4 N3 . 1.353(13) ?
C4 N4 . 1.373(13) ?
C40 C12 . 1.39(2) ?
C40 C5 . 1.39(2) ?
C40 N3 . 1.435(18) ?
C5 C9 . 1.40(2) ?
C5 C6 . 1.52(2) ?
C6 C8 . 1.52(2) ?
C6 C7 . 1.54(2) ?
C6 H6 . 1.0 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 C10 . 1.38(2) ?
C9 H9 . 0.95 ?
C10 C11 . 1.36(2) ?
C10 H10 . 0.95 ?
C11 C12 . 1.44(2) ?
C11 H11 . 0.95 ?
C12 C13 . 1.52(2) ?
C13 C15 . 1.53(3) ?
C13 C14 . 1.56(3) ?
C13 H13 . 1.0 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C40A C12A . 1.386(19) ?
C40A C5A . 1.388(18) ?
C40A N3 . 1.434(16) ?
C5A C9A . 1.395(18) ?
C5A C6A . 1.517(19) ?
C6A C8A . 1.51(2) ?
C6A C7A . 1.54(2) ?
C6A H6A . 1.0 ?
C7A H7A1 . 0.98 ?
C7A H7A2 . 0.98 ?
C7A H7A3 . 0.98 ?
C8A H8A1 . 0.98 ?
C8A H8A2 . 0.98 ?
C8A H8A3 . 0.98 ?
C9A C10A . 1.38(2) ?
C9A H9A . 0.95 ?
C10A C11A . 1.36(2) ?
C10A H10A . 0.95 ?
C11A C12A . 1.44(2) ?
C11A H11A . 0.95 ?
C12A C13A . 1.53(2) ?
C13A C15A . 1.54(2) ?
C13A C14A . 1.57(2) ?
C13A H13A . 1.0 ?
C14A H14D . 0.98 ?
C14A H14E . 0.98 ?
C14A H14F . 0.98 ?
C15A H15D . 0.98 ?
C15A H15E . 0.98 ?
C15A H15F . 0.98 ?
C16 C24 . 1.346(15) ?
C16 C17 . 1.414(16) ?
C16 N4 . 1.472(14) ?
C17 C21 . 1.359(15) ?
C17 C18 . 1.551(17) ?
C18 C20 . 1.511(18) ?
C18 C19 . 1.525(17) ?
C18 H18 . 1.0 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C22 . 1.366(17) ?
C21 H21 . 0.95 ?
C22 C23 . 1.366(16) ?
C22 H22 . 0.95 ?
C23 C24 . 1.389(15) ?
C23 H23 . 0.95 ?
C24 C25 . 1.510(16) ?
C25 C27 . 1.500(16) ?
C25 C26 . 1.512(16) ?
C25 H25 . 1.0 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 C34 . 1.350(15) ?
C28 N3 . 1.369(13) ?
C28 H28 . 0.95 ?
C29 C30 . 1.417(15) ?
C29 H29 . 0.95 ?
C30 C31 . 1.379(18) ?
C30 H30 . 0.95 ?
C31 C32 . 1.368(17) ?
C31 H31 . 0.95 ?
C32 C33 . 1.380(16) ?
C32 H32 . 0.95 ?
C33 H33 . 0.95 ?
C34 N4 . 1.379(13) ?
C34 H34 . 0.95 ?
C35 O2 . 1.451(13) ?
C35 C36 . 1.503(16) ?
C35 H35A . 0.99 ?
C35 H35B . 0.99 ?
C36 N2 . 1.495(13) ?
C36 C38 . 1.512(16) ?
C36 C37 . 1.520(16) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 N2 . 1.466(13) ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C41 O1 . 1.456(13) ?
C41 C42 . 1.518(15) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 N1 . 1.484(13) ?
C42 C44 . 1.510(17) ?
C42 C43 . 1.525(16) ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 N1 . 1.473(13) ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
O3 C49 . 1.397(15) ?
O3 C46 . 1.422(15) ?
C46 C47 . 1.470(16) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
C47 C48 . 1.486(19) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 C49 . 1.472(16) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
O4 C50 . 1.422(15) ?
O4 C53 . 1.453(16) ?
C50 C51 . 1.459(17) ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 C52 . 1.46(2) ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C52 C53 . 1.457(17) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 Au1 B1 . . 179.1(5) ?
C2 B1 C1 . . 106.5(9) ?
C2 B1 C3 . . 113.6(10) ?
C1 B1 C3 . . 110.7(9) ?
C2 B1 Au1 . . 97.7(7) ?
C1 B1 Au1 . . 112.0(8) ?
C3 B1 Au1 . . 115.3(7) ?
N1 C1 O1 . . 109.9(9) ?
N1 C1 B1 . . 132.0(10) ?
O1 C1 B1 . . 118.1(9) ?
N2 C2 O2 . . 110.6(9) ?
N2 C2 B1 . . 129.6(10) ?
O2 C2 B1 . . 119.8(9) ?
C33 C3 C29 . . 117.4(10) ?
C33 C3 B1 . . 121.0(10) ?
C29 C3 B1 . . 121.6(10) ?
N3 C4 N4 . . 104.4(9) ?
N3 C4 Au1 . . 129.1(8) ?
N4 C4 Au1 . . 126.5(8) ?
C12 C40 C5 . . 125.0(17) ?
C12 C40 N3 . . 116.2(19) ?
C5 C40 N3 . . 118.6(19) ?
C40 C5 C9 . . 116.6(17) ?
C40 C5 C6 . . 121.9(18) ?
C9 C5 C6 . . 120.8(18) ?
C8 C6 C5 . . 109.4(19) ?
C8 C6 C7 . . 111.(2) ?
C5 C6 C7 . . 113.0(19) ?
C8 C6 H6 . . 107.6 ?
C5 C6 H6 . . 107.6 ?
C7 C6 H6 . . 107.6 ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C5 . . 119.9(19) ?
C10 C9 H9 . . 120.1 ?
C5 C9 H9 . . 120.1 ?
C11 C10 C9 . . 123.(2) ?
C11 C10 H10 . . 118.7 ?
C9 C10 H10 . . 118.7 ?
C10 C11 C12 . . 120.(2) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C40 C12 C11 . . 114.7(17) ?
C40 C12 C13 . . 123.9(19) ?
C11 C12 C13 . . 121.0(18) ?
C12 C13 C15 . . 114.(2) ?
C12 C13 C14 . . 111.(2) ?
C15 C13 C14 . . 111.(2) ?
C12 C13 H13 . . 107.0 ?
C15 C13 H13 . . 107.0 ?
C14 C13 H13 . . 107.0 ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C12A C40A C5A . . 123.5(14) ?
C12A C40A N3 . . 118.6(16) ?
C5A C40A N3 . . 117.9(15) ?
C40A C5A C9A . . 118.2(15) ?
C40A C5A C6A . . 122.0(15) ?
C9A C5A C6A . . 119.5(15) ?
C8A C6A C5A . . 110.0(16) ?
C8A C6A C7A . . 111.1(17) ?
C5A C6A C7A . . 110.9(16) ?
C8A C6A H6A . . 108.2 ?
C5A C6A H6A . . 108.2 ?
C7A C6A H6A . . 108.2 ?
C6A C7A H7A1 . . 109.5 ?
C6A C7A H7A2 . . 109.5 ?
H7A1 C7A H7A2 . . 109.5 ?
C6A C7A H7A3 . . 109.5 ?
H7A1 C7A H7A3 . . 109.5 ?
H7A2 C7A H7A3 . . 109.5 ?
C6A C8A H8A1 . . 109.5 ?
C6A C8A H8A2 . . 109.5 ?
H8A1 C8A H8A2 . . 109.5 ?
C6A C8A H8A3 . . 109.5 ?
H8A1 C8A H8A3 . . 109.5 ?
H8A2 C8A H8A3 . . 109.5 ?
C10A C9A C5A . . 120.4(17) ?
C10A C9A H9A . . 119.8 ?
C5A C9A H9A . . 119.8 ?
C11A C10A C9A . . 120.7(17) ?
C11A C10A H10A . . 119.7 ?
C9A C10A H10A . . 119.7 ?
C10A C11A C12A . . 121.5(17) ?
C10A C11A H11A . . 119.3 ?
C12A C11A H11A . . 119.3 ?
C40A C12A C11A . . 115.6(15) ?
C40A C12A C13A . . 123.5(16) ?
C11A C12A C13A . . 120.9(16) ?
C12A C13A C15A . . 112.8(18) ?
C12A C13A C14A . . 107.5(17) ?
C15A C13A C14A . . 111.6(19) ?
C12A C13A H13A . . 108.3 ?
C15A C13A H13A . . 108.3 ?
C14A C13A H13A . . 108.3 ?
C13A C14A H14D . . 109.5 ?
C13A C14A H14E . . 109.5 ?
H14D C14A H14E . . 109.5 ?
C13A C14A H14F . . 109.5 ?
H14D C14A H14F . . 109.5 ?
H14E C14A H14F . . 109.5 ?
C13A C15A H15D . . 109.5 ?
C13A C15A H15E . . 109.5 ?
H15D C15A H15E . . 109.5 ?
C13A C15A H15F . . 109.5 ?
H15D C15A H15F . . 109.5 ?
H15E C15A H15F . . 109.5 ?
C24 C16 C17 . . 125.5(11) ?
C24 C16 N4 . . 118.6(10) ?
C17 C16 N4 . . 115.8(10) ?
C21 C17 C16 . . 114.8(12) ?
C21 C17 C18 . . 122.1(11) ?
C16 C17 C18 . . 123.0(10) ?
C20 C18 C19 . . 112.0(12) ?
C20 C18 C17 . . 112.0(11) ?
C19 C18 C17 . . 108.7(11) ?
C20 C18 H18 . . 108.0 ?
C19 C18 H18 . . 108.0 ?
C17 C18 H18 . . 108.0 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C17 C21 C22 . . 122.8(12) ?
C17 C21 H21 . . 118.6 ?
C22 C21 H21 . . 118.6 ?
C23 C22 C21 . . 119.3(12) ?
C23 C22 H22 . . 120.4 ?
C21 C22 H22 . . 120.4 ?
C22 C23 C24 . . 122.0(12) ?
C22 C23 H23 . . 119.0 ?
C24 C23 H23 . . 119.0 ?
C16 C24 C23 . . 115.6(11) ?
C16 C24 C25 . . 122.1(10) ?
C23 C24 C25 . . 122.3(11) ?
C27 C25 C24 . . 111.2(10) ?
C27 C25 C26 . . 111.4(11) ?
C24 C25 C26 . . 110.5(10) ?
C27 C25 H25 . . 107.9 ?
C24 C25 H25 . . 107.9 ?
C26 C25 H25 . . 107.9 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C34 C28 N3 . . 107.5(10) ?
C34 C28 H28 . . 126.2 ?
N3 C28 H28 . . 126.2 ?
C3 C29 C30 . . 120.2(11) ?
C3 C29 H29 . . 119.9 ?
C30 C29 H29 . . 119.9 ?
C31 C30 C29 . . 119.8(12) ?
C31 C30 H30 . . 120.1 ?
C29 C30 H30 . . 120.1 ?
C32 C31 C30 . . 120.3(12) ?
C32 C31 H31 . . 119.9 ?
C30 C31 H31 . . 119.9 ?
C31 C32 C33 . . 119.3(13) ?
C31 C32 H32 . . 120.4 ?
C33 C32 H32 . . 120.4 ?
C32 C33 C3 . . 123.0(12) ?
C32 C33 H33 . . 118.5 ?
C3 C33 H33 . . 118.5 ?
C28 C34 N4 . . 106.5(10) ?
C28 C34 H34 . . 126.7 ?
N4 C34 H34 . . 126.7 ?
O2 C35 C36 . . 104.7(9) ?
O2 C35 H35A . . 110.8 ?
C36 C35 H35A . . 110.8 ?
O2 C35 H35B . . 110.8 ?
C36 C35 H35B . . 110.8 ?
H35A C35 H35B . . 108.9 ?
N2 C36 C35 . . 98.1(9) ?
N2 C36 C38 . . 112.7(9) ?
C35 C36 C38 . . 111.2(10) ?
N2 C36 C37 . . 109.6(9) ?
C35 C36 C37 . . 114.2(10) ?
C38 C36 C37 . . 110.7(10) ?
C36 C37 H37A . . 109.5 ?
C36 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C36 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C36 C38 H38A . . 109.5 ?
C36 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C36 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
N2 C39 H39A . . 109.5 ?
N2 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
N2 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
O1 C41 C42 . . 104.3(9) ?
O1 C41 H41A . . 110.9 ?
C42 C41 H41A . . 110.9 ?
O1 C41 H41B . . 110.9 ?
C42 C41 H41B . . 110.9 ?
H41A C41 H41B . . 108.9 ?
N1 C42 C44 . . 112.6(10) ?
N1 C42 C41 . . 99.6(9) ?
C44 C42 C41 . . 112.5(10) ?
N1 C42 C43 . . 108.5(9) ?
C44 C42 C43 . . 110.4(10) ?
C41 C42 C43 . . 112.8(10) ?
C42 C43 H43A . . 109.5 ?
C42 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C42 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C42 C44 H44A . . 109.5 ?
C42 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C42 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
N1 C45 H45A . . 109.5 ?
N1 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
N1 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C49 O3 C46 . . 110.3(14) ?
O3 C46 C47 . . 106.3(13) ?
O3 C46 H46A . . 110.5 ?
C47 C46 H46A . . 110.5 ?
O3 C46 H46B . . 110.5 ?
C47 C46 H46B . . 110.5 ?
H46A C46 H46B . . 108.7 ?
C46 C47 C48 . . 104.5(12) ?
C46 C47 H47A . . 110.8 ?
C48 C47 H47A . . 110.8 ?
C46 C47 H47B . . 110.8 ?
C48 C47 H47B . . 110.8 ?
H47A C47 H47B . . 108.9 ?
C49 C48 C47 . . 104.3(12) ?
C49 C48 H48A . . 110.9 ?
C47 C48 H48A . . 110.9 ?
C49 C48 H48B . . 110.9 ?
C47 C48 H48B . . 110.9 ?
H48A C48 H48B . . 108.9 ?
O3 C49 C48 . . 103.7(13) ?
O3 C49 H49A . . 111.0 ?
C48 C49 H49A . . 111.0 ?
O3 C49 H49B . . 111.0 ?
C48 C49 H49B . . 111.0 ?
H49A C49 H49B . . 109.0 ?
C50 O4 C53 . . 103.6(15) ?
O4 C50 C51 . . 108.9(14) ?
O4 C50 H50A . . 109.9 ?
C51 C50 H50A . . 109.9 ?
O4 C50 H50B . . 109.9 ?
C51 C50 H50B . . 109.9 ?
H50A C50 H50B . . 108.3 ?
C52 C51 C50 . . 105.5(13) ?
C52 C51 H51A . . 110.6 ?
C50 C51 H51A . . 110.6 ?
C52 C51 H51B . . 110.6 ?
C50 C51 H51B . . 110.6 ?
H51A C51 H51B . . 108.8 ?
C51 C52 C53 . . 106.1(13) ?
C51 C52 H52A . . 110.5 ?
C53 C52 H52A . . 110.5 ?
C51 C52 H52B . . 110.5 ?
C53 C52 H52B . . 110.5 ?
H52A C52 H52B . . 108.7 ?
O4 C53 C52 . . 106.2(14) ?
O4 C53 H53A . . 110.5 ?
C52 C53 H53A . . 110.5 ?
O4 C53 H53B . . 110.5 ?
C52 C53 H53B . . 110.5 ?
H53A C53 H53B . . 108.7 ?
C1 N1 C45 . . 126.5(9) ?
C1 N1 C42 . . 112.4(9) ?
C45 N1 C42 . . 119.9(9) ?
C2 N2 C39 . . 125.3(9) ?
C2 N2 C36 . . 111.3(9) ?
C39 N2 C36 . . 122.3(9) ?
C4 N3 C28 . . 111.1(9) ?
C4 N3 C40A . . 123.4(9) ?
C28 N3 C40A . . 125.4(9) ?
C4 N3 C40 . . 116.8(9) ?
C28 N3 C40 . . 132.1(10) ?
C4 N4 C34 . . 110.5(9) ?
C4 N4 C16 . . 123.7(9) ?
C34 N4 C16 . . 125.6(9) ?
C1 O1 C41 . . 110.0(8) ?
C2 O2 C35 . . 107.8(8) ?



####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1038665'
_audit_update_record             
;
2014-12-10 deposited with the CCDC.
2015-02-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H27 B F3 Li N2 O5 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         470.23

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.9513(6)
_cell_length_b                   10.9562(11)
_cell_length_c                   17.3953(15)
_cell_angle_alpha                96.176(5)
_cell_angle_beta                 93.242(5)
_cell_angle_gamma                97.646(6)
_cell_volume                     1114.73(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1130
_cell_measurement_theta_min      2.8460
_cell_measurement_theta_max      20.8774
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492

_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            15655
_diffrn_reflns_av_R_equivalents  0.1403
_diffrn_reflns_av_unetI/netI     0.1778
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_full        26.46
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             4579
_reflns_number_gt                2263
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1408
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_number_reflns         4579
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.3486(7) 0.3400(4) 0.1788(2) 0.0138(10) Uani d . . . 1 . .
C C1 0.2609(6) 0.4548(3) 0.21286(17) 0.0131(9) Uani d . . . 1 . .
C C2 0.0773(7) 0.6328(3) 0.23496(18) 0.0142(9) Uani d . . . 1 . .
C C3 0.1437(7) 0.5858(3) 0.31098(18) 0.0187(9) Uani d . . . 1 . .
H H3A 0.2169 0.6551 0.3493 0.022 Uiso calc U . R 1 . .
H H3B 0.0088 0.5434 0.3329 0.022 Uiso calc U . R 1 . .
C C4 0.0846(7) 0.5297(4) 0.09739(18) 0.0261(11) Uani d . . . 1 . .
H H4A 0.2186 0.5106 0.0707 0.039 Uiso calc U . R 1 . .
H H4B 0.0511 0.6118 0.087 0.039 Uiso calc U . R 1 . .
H H4C -0.0458 0.4672 0.0786 0.039 Uiso calc U . R 1 . .
C C5 -0.1720(6) 0.6477(4) 0.2275(2) 0.0206(10) Uani d . . . 1 . .
H H5A -0.2081 0.6763 0.1774 0.031 Uiso calc U . R 1 . .
H H5B -0.2046 0.7087 0.2694 0.031 Uiso calc U . R 1 . .
H H5C -0.2646 0.5678 0.231 0.031 Uiso calc U . R 1 . .
C C6 0.2290(7) 0.7528(3) 0.2246(2) 0.0216(10) Uani d . . . 1 . .
H H6A 0.3888 0.7418 0.2335 0.032 Uiso calc U . R 1 . .
H H6B 0.1939 0.82 0.2619 0.032 Uiso calc U . R 1 . .
H H6C 0.2018 0.7735 0.1718 0.032 Uiso calc U . R 1 . .
C C7 0.5113(6) 0.2841(3) 0.22842(18) 0.0130(9) Uani d . . . 1 . .
C C8 0.7189(7) 0.1473(3) 0.29020(18) 0.0166(9) Uani d . . . 1 . .
C C9 0.7958(7) 0.2800(3) 0.3235(2) 0.0196(10) Uani d . . . 1 . .
H H9A 0.8163 0.2876 0.3807 0.024 Uiso calc U . R 1 . .
H H9B 0.9406 0.3127 0.3029 0.024 Uiso calc U . R 1 . .
C C10 0.4897(7) 0.0698(3) 0.16243(19) 0.0206(10) Uani d . . . 1 . .
H H10A 0.325 0.0583 0.1669 0.031 Uiso calc U . R 1 . .
H H10B 0.5507 -0.0058 0.1734 0.031 Uiso calc U . R 1 . .
H H10C 0.5219 0.0873 0.1098 0.031 Uiso calc U . R 1 . .
C C11 0.9176(7) 0.0779(4) 0.2729(2) 0.0243(10) Uani d . . . 1 . .
H H11A 0.8606 -0.0059 0.2481 0.036 Uiso calc U . R 1 . .
H H11B 1.0062 0.0728 0.3214 0.036 Uiso calc U . R 1 . .
H H11C 1.0145 0.122 0.2381 0.036 Uiso calc U . R 1 . .
C C12 0.5544(7) 0.0812(4) 0.34109(19) 0.0226(10) Uani d . . . 1 . .
H H12A 0.4325 0.131 0.3522 0.034 Uiso calc U . R 1 . .
H H12B 0.6358 0.0699 0.3898 0.034 Uiso calc U . R 1 . .
H H12C 0.489 0 0.3141 0.034 Uiso calc U . R 1 . .
C C13 0.2676(7) 0.2773(3) 0.09364(18) 0.0141(9) Uani d . . . 1 . .
C C14 0.4180(7) 0.2709(3) 0.03485(19) 0.0187(9) Uani d . . . 1 . .
H H14 0.5705 0.3101 0.0456 0.022 Uiso calc U . R 1 . .
C C15 0.3525(7) 0.2093(4) -0.03884(19) 0.0220(10) Uani d . . . 1 . .
H H15 0.4591 0.2074 -0.0774 0.026 Uiso calc U . R 1 . .
C C16 0.1322(7) 0.1510(4) -0.05565(19) 0.0211(10) Uani d . . . 1 . .
H H16 0.0876 0.1069 -0.1054 0.025 Uiso calc U . R 1 . .
C C17 -0.0229(7) 0.1571(3) 0.00016(19) 0.0201(9) Uani d . . . 1 . .
H H17 -0.1755 0.1186 -0.0114 0.024 Uiso calc U . R 1 . .
C C18 0.0449(7) 0.2199(3) 0.07349(19) 0.0169(9) Uani d . . . 1 . .
H H18 -0.0642 0.2238 0.1112 0.02 Uiso calc U . R 1 . .
C C19 0.7520(11) 0.8161(4) 0.4682(2) 0.0440(15) Uani d . . . 1 . .
F F1 0.8454(6) 0.8433(2) 0.40239(13) 0.0675(10) Uani d . . . 1 . .
F F2 0.5312(6) 0.8245(3) 0.45993(15) 0.0624(9) Uani d . . . 1 . .
F F3 0.8465(6) 0.9005(2) 0.52499(14) 0.0688(10) Uani d . . . 1 . .
Li Li1 0.4749(12) 0.4462(6) 0.3748(3) 0.0229(16) Uani d . . . 1 . .
N N1 0.1293(6) 0.5288(3) 0.18061(15) 0.0178(8) Uani d . . . 1 . .
N N2 0.5958(5) 0.1732(3) 0.21776(14) 0.0141(7) Uani d . . . 1 . .
O O1 0.3011(4) 0.5003(2) 0.29095(11) 0.0151(6) Uani d . . . 1 . .
O O2 0.6137(4) 0.3452(2) 0.29866(12) 0.0151(6) Uani d . . . 1 . .
O O3 0.6739(5) 0.5839(2) 0.42286(13) 0.0259(7) Uani d . . . 1 . .
O O4 0.7036(5) 0.6508(2) 0.56120(12) 0.0262(7) Uani d . . . 1 . .
O O5 1.0425(5) 0.6650(3) 0.48933(14) 0.0467(9) Uani d . . . 1 . .
S S1 0.8006(2) 0.66072(10) 0.48759(5) 0.0261(3) Uani d . . . 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 C7 . 1.495(5) ?
B1 C1 . 1.502(5) ?
B1 C13 . 1.584(5) ?
C1 N1 . 1.343(4) ?
C1 O1 . 1.392(4) ?
C2 N1 . 1.478(4) ?
C2 C5 . 1.513(5) ?
C2 C3 . 1.520(5) ?
C2 C6 . 1.526(5) ?
C3 O1 . 1.441(4) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 N1 . 1.458(4) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 N2 . 1.374(4) ?
C7 O2 . 1.394(4) ?
C8 N2 . 1.494(4) ?
C8 C9 . 1.507(5) ?
C8 C11 . 1.515(5) ?
C8 C12 . 1.521(5) ?
C9 O2 . 1.446(4) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 N2 . 1.454(4) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C18 . 1.398(5) ?
C13 C14 . 1.399(5) ?
C14 C15 . 1.392(5) ?
C14 H14 . 0.95 ?
C15 C16 . 1.381(5) ?
C15 H15 . 0.95 ?
C16 C17 . 1.379(5) ?
C16 H16 . 0.95 ?
C17 C18 . 1.394(5) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 F3 . 1.323(5) ?
C19 F2 . 1.330(6) ?
C19 F1 . 1.344(4) ?
C19 S1 . 1.828(5) ?
Li1 O3 . 1.876(7) ?
Li1 O4 2_666 1.894(7) ?
Li1 O2 . 1.926(6) ?
Li1 O1 . 1.931(7) ?
O3 S1 . 1.441(3) ?
O4 S1 . 1.443(2) ?
O4 Li1 2_666 1.894(7) ?
O5 S1 . 1.433(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 B1 C1 . . 118.0(3) ?
C7 B1 C13 . . 120.6(3) ?
C1 B1 C13 . . 121.4(3) ?
N1 C1 O1 . . 106.8(3) ?
N1 C1 B1 . . 130.8(3) ?
O1 C1 B1 . . 122.4(3) ?
N1 C2 C5 . . 111.8(3) ?
N1 C2 C3 . . 99.0(3) ?
C5 C2 C3 . . 112.2(3) ?
N1 C2 C6 . . 110.8(3) ?
C5 C2 C6 . . 111.6(3) ?
C3 C2 C6 . . 110.8(3) ?
O1 C3 C2 . . 104.7(2) ?
O1 C3 H3A . . 110.8 ?
C2 C3 H3A . . 110.8 ?
O1 C3 H3B . . 110.8 ?
C2 C3 H3B . . 110.8 ?
H3A C3 H3B . . 108.9 ?
N1 C4 H4A . . 109.5 ?
N1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
N1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C2 C5 H5A . . 109.5 ?
C2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C2 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C2 C6 H6A . . 109.5 ?
C2 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C2 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N2 C7 O2 . . 106.2(3) ?
N2 C7 B1 . . 131.3(3) ?
O2 C7 B1 . . 122.5(3) ?
N2 C8 C9 . . 97.4(3) ?
N2 C8 C11 . . 111.9(3) ?
C9 C8 C11 . . 112.1(3) ?
N2 C8 C12 . . 110.5(3) ?
C9 C8 C12 . . 111.5(3) ?
C11 C8 C12 . . 112.6(3) ?
O2 C9 C8 . . 104.1(3) ?
O2 C9 H9A . . 110.9 ?
C8 C9 H9A . . 110.9 ?
O2 C9 H9B . . 110.9 ?
C8 C9 H9B . . 110.9 ?
H9A C9 H9B . . 109.0 ?
N2 C10 H10A . . 109.5 ?
N2 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
N2 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C8 C11 H11A . . 109.5 ?
C8 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C8 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C8 C12 H12A . . 109.5 ?
C8 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C8 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C18 C13 C14 . . 115.8(3) ?
C18 C13 B1 . . 122.3(3) ?
C14 C13 B1 . . 121.8(3) ?
C15 C14 C13 . . 122.4(4) ?
C15 C14 H14 . . 118.8 ?
C13 C14 H14 . . 118.8 ?
C16 C15 C14 . . 119.8(3) ?
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C17 C16 C15 . . 119.6(3) ?
C17 C16 H16 . . 120.2 ?
C15 C16 H16 . . 120.2 ?
C16 C17 C18 . . 119.8(4) ?
C16 C17 H17 . . 120.1 ?
C18 C17 H17 . . 120.1 ?
C17 C18 C13 . . 122.4(3) ?
C17 C18 H18 . . 118.8 ?
C13 C18 H18 . . 118.8 ?
F3 C19 F2 . . 108.5(4) ?
F3 C19 F1 . . 107.9(4) ?
F2 C19 F1 . . 108.2(4) ?
F3 C19 S1 . . 110.9(4) ?
F2 C19 S1 . . 111.4(3) ?
F1 C19 S1 . . 109.7(3) ?
O3 Li1 O4 . 2_666 117.8(3) ?
O3 Li1 O2 . . 113.2(4) ?
O4 Li1 O2 2_666 . 112.0(3) ?
O3 Li1 O1 . . 107.8(3) ?
O4 Li1 O1 2_666 . 113.8(4) ?
O2 Li1 O1 . . 88.4(2) ?
C1 N1 C4 . . 124.6(3) ?
C1 N1 C2 . . 114.0(3) ?
C4 N1 C2 . . 119.8(3) ?
C7 N2 C10 . . 122.8(3) ?
C7 N2 C8 . . 111.4(3) ?
C10 N2 C8 . . 119.2(3) ?
C1 O1 C3 . . 109.2(3) ?
C1 O1 Li1 . . 131.8(3) ?
C3 O1 Li1 . . 117.6(2) ?
C7 O2 C9 . . 108.6(3) ?
C7 O2 Li1 . . 126.8(3) ?
C9 O2 Li1 . . 119.3(3) ?
S1 O3 Li1 . . 155.1(2) ?
S1 O4 Li1 . 2_666 148.5(3) ?
O5 S1 O3 . . 115.60(17) ?
O5 S1 O4 . . 115.27(16) ?
O3 S1 O4 . . 114.74(16) ?
O5 S1 C19 . . 104.3(2) ?
O3 S1 C19 . . 102.1(2) ?
O4 S1 C19 . . 102.10(18) ?



####################################################################### 
# 
# 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_rei184
_database_code_depnum_ccdc_archive 'CCDC 1038666'
_audit_update_record             
;
2014-12-10 deposited with the CCDC.
2015-02-22 downloaded from the CCDC.
;
_audit_creation_date             2014-12-10
_audit_creation_method           'APEX2 v2013.10-0'
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H38.73 B Cl N2 O2 Rh'
_chemical_formula_sum            'C26 H39 B Cl N2 O2 Rh'
_chemical_formula_weight         560.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.460(2)
_cell_length_b                   13.8072(16)
_cell_length_c                   11.9483(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.628(9)
_cell_angle_gamma                90
_cell_volume                     2627.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      20.8707
_cell_measurement_theta_min      2.5577
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1241
_diffrn_reflns_av_unetI/netI     0.1235
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5132
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.952
_diffrn_ambient_temperature      103.15
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2950
_reflns_number_total             4810
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         3.298
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     509
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0886
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0625P)²+26.1341P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1934
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-C15 \\sim B1-C15A
 with sigma of 0.02
 Rh1-C9 \\sim Rh1A-C9
 with sigma of 0.02
3. Rigid bond restraints
 Rh1, Cl1, C1, C2, C3, C4, C5, C6, C7, C8, Rh1A, Cl1A, C1A, C2A, C3A, C4A, C5A,
  C6A, C7A, C8A, N2, O2, C15, C16, C17, C18, C19, C20, N2A, O2A, C15A, C16A,
 C17A, C18A, C19A, C20A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Rh1 \\sim Cl1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7
\\sim C8 \\sim N2 \\sim O2 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
N2A \\sim O2A \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A
\\sim Rh1A \\sim Cl1A \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim
C6A \\sim C7A \\sim C8A: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Rh1 \\sim Rh1A: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(Rh1) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N2) \\sim
Ueq, Uanis(O2) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(N2A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C16A)
\\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C19A) \\sim Ueq,
Uanis(C20A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) = Uanis(C1A)
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(C8) = Uanis(C8A)
5. Same fragment restrains
{Rh1, Cl1, C1, C2, C3, C4, C5, C6, C7, C8} sigma for 1-2: 0.02, 1-3: 0.04
as
{Rh1A, Cl1A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A}
{N2, O2, C15, C16, C17, C18, C19, C20} sigma for 1-2: 0.02, 1-3: 0.04
as
{N2A, O2A, C15A, C16A, C17A, C18A, C19A, C20A}
6. Others
 Sof(Rh1A)=Sof(Cl1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6AA)=
 Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8A)=1-FVAR(1)
 Sof(Rh1)=Sof(Cl1)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8)=Sof(H9A)=Sof(H9B)=FVAR(1)
 Sof(H1B)=Sof(N2A)=Sof(O2A)=Sof(C15A)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(2)
 Sof(H1AA)=Sof(N2)=Sof(O2)=Sof(C15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C8(H8), C1A(H1A), C4A(H4A), C5A(H5A), C8A(H8A),
 B1(H1AA), B1(H1B)
7.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C2A(H2AA,H2AB), C3A(H3AA,
 H3AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C9(H9A,H9B), C11(H11A,H11B), C16(H16A,
 H16B), C16A(H16C,H16D)
7.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
7.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F),
 C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.15257(12) 0.4773(3) 0.35611(14) 0.0205(5) Uani 0.867(11) 1 d D U P A 1
Cl1 Cl 0.2939(2) 0.5164(4) 0.3499(5) 0.0269(10) Uani 0.867(11) 1 d D U P A 1
C1 C 0.0484(7) 0.4136(9) 0.4014(12) 0.043(2) Uani 0.867(11) 1 d D U P A 1
H1 H 0.0386 0.4401 0.4748 0.051 Uiso 0.867(11) 1 calc R . P A 1
C2 C 0.0535(9) 0.3028(9) 0.4003(15) 0.058(3) Uani 0.867(11) 1 d D U P A 1
H2A H 0.0786 0.2804 0.4803 0.070 Uiso 0.867(11) 1 calc R . P A 1
H2B H -0.0044 0.2767 0.3767 0.070 Uiso 0.867(11) 1 calc R . P A 1
C3 C 0.1014(8) 0.2613(9) 0.3253(13) 0.052(3) Uani 0.867(11) 1 d D U P A 1
H3A H 0.0617 0.2362 0.2547 0.062 Uiso 0.867(11) 1 calc R . P A 1
H3B H 0.1341 0.2057 0.3655 0.062 Uiso 0.867(11) 1 calc R . P A 1
C4 C 0.1612(7) 0.3316(9) 0.2895(11) 0.042(2) Uani 0.867(11) 1 d D U P A 1
H4 H 0.2199 0.3068 0.3020 0.051 Uiso 0.867(11) 1 calc R . P A 1
C5 C 0.1373(7) 0.3986(10) 0.1981(9) 0.040(2) Uani 0.867(11) 1 d D U P A 1
H5 H 0.1821 0.4118 0.1570 0.048 Uiso 0.867(11) 1 calc R . P A 1
C6 C 0.0493(8) 0.4089(12) 0.1226(10) 0.051(3) Uani 0.867(11) 1 d D U P A 1
H6A H 0.0498 0.4564 0.0606 0.061 Uiso 0.867(11) 1 calc R . P A 1
H6B H 0.0311 0.3459 0.0851 0.061 Uiso 0.867(11) 1 calc R . P A 1
C7 C -0.0123(7) 0.4405(12) 0.1854(11) 0.052(3) Uani 0.867(11) 1 d D U P A 1
H7A H -0.0509 0.3857 0.1866 0.063 Uiso 0.867(11) 1 calc R . P A 1
H7B H -0.0462 0.4934 0.1405 0.063 Uiso 0.867(11) 1 calc R . P A 1
C8 C 0.0213(6) 0.4753(9) 0.3076(10) 0.0347(19) Uani 0.867(11) 1 d D U P A 1
H8 H -0.0054 0.5363 0.3260 0.042 Uiso 0.867(11) 1 calc R . P A 1
Rh1A Rh 0.1662(7) 0.4461(12) 0.3679(9) 0.0229(8) Uani 0.133(11) 1 d D U P A 2
Cl1A Cl 0.3084(13) 0.478(3) 0.360(4) 0.047(10) Uani 0.133(11) 1 d D U P A 2
C1A C 0.047(2) 0.401(4) 0.382(4) 0.043(2) Uani 0.133(11) 1 d D U P A 2
H1A H 0.0358 0.4121 0.4595 0.051 Uiso 0.133(11) 1 calc R . P A 2
C2A C 0.024(4) 0.298(4) 0.334(8) 0.058(3) Uani 0.133(11) 1 d D U P A 2
H2AA H 0.0166 0.2561 0.3974 0.070 Uiso 0.133(11) 1 calc R . P A 2
H2AB H -0.0302 0.3009 0.2750 0.070 Uiso 0.133(11) 1 calc R . P A 2
C3A C 0.085(4) 0.252(3) 0.281(8) 0.052(3) Uani 0.133(11) 1 d D U P A 2
H3AA H 0.0545 0.2238 0.2059 0.062 Uiso 0.133(11) 1 calc R . P A 2
H3AB H 0.1116 0.1975 0.3314 0.062 Uiso 0.133(11) 1 calc R . P A 2
C4A C 0.154(3) 0.318(3) 0.261(5) 0.042(2) Uani 0.133(11) 1 d D U P A 2
H4A H 0.2080 0.2835 0.2670 0.051 Uiso 0.133(11) 1 calc R . P A 2
C5A C 0.143(3) 0.400(4) 0.191(2) 0.040(2) Uani 0.133(11) 1 d D U P A 2
H5A H 0.1924 0.4118 0.1572 0.048 Uiso 0.133(11) 1 calc R . P A 2
C6A C 0.063(4) 0.441(7) 0.117(3) 0.051(3) Uani 0.133(11) 1 d D U P A 2
H6AA H 0.0776 0.4934 0.0685 0.061 Uiso 0.133(11) 1 calc R . P A 2
H6AB H 0.0333 0.3901 0.0654 0.061 Uiso 0.133(11) 1 calc R . P A 2
C7A C 0.006(3) 0.482(6) 0.182(5) 0.052(3) Uani 0.133(11) 1 d D U P A 2
H7AA H -0.0470 0.4442 0.1618 0.063 Uiso 0.133(11) 1 calc R . P A 2
H7AB H -0.0076 0.5492 0.1562 0.063 Uiso 0.133(11) 1 calc R . P A 2
C8A C 0.0375(16) 0.482(3) 0.312(4) 0.0347(19) Uani 0.133(11) 1 d D U P A 2
H8A H 0.0221 0.5420 0.3492 0.042 Uiso 0.133(11) 1 calc R . P A 2
B1 B 0.2876(6) 0.4913(8) 0.6524(9) 0.027(3) Uani 1 1 d D . . . .
H1AA H 0.2339 0.4574 0.6152 0.032 Uiso 0.57(3) 1 calc R . P B 1
H1B H 0.2331 0.4586 0.6161 0.032 Uiso 0.43(3) 1 calc R . P B 2
C9 C 0.1441(6) 0.5941(7) 0.4652(9) 0.038(3) Uani 1 1 d D . . . .
H9A H 0.1086 0.6443 0.4173 0.046 Uiso 0.867(11) 1 calc R . P A 1
H9B H 0.1137 0.5711 0.5217 0.046 Uiso 0.867(11) 1 calc R . P A 1
C10 C 0.2824(5) 0.5993(6) 0.6063(7) 0.024(2) Uani 1 1 d . . . . .
C11 C 0.3240(6) 0.7567(7) 0.5980(9) 0.033(2) Uani 1 1 d . . . . .
H11A H 0.3647 0.7746 0.5531 0.040 Uiso 1 1 calc R . . . .
H11B H 0.3254 0.8070 0.6575 0.040 Uiso 1 1 calc R . . . .
C12 C 0.2359(5) 0.7488(7) 0.5183(8) 0.027(2) Uani 1 1 d . . . . .
C13 C 0.1726(6) 0.8059(7) 0.5620(9) 0.038(2) Uani 1 1 d . . . . .
H13A H 0.1739 0.7853 0.6409 0.058 Uiso 1 1 calc GR . . . .
H13B H 0.1164 0.7947 0.5116 0.058 Uiso 1 1 calc GR . . . .
H13C H 0.1861 0.8750 0.5620 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.2319(7) 0.7723(7) 0.3925(8) 0.040(3) Uani 1 1 d . . . . .
H14A H 0.2542 0.8375 0.3875 0.060 Uiso 1 1 calc GR . . . .
H14B H 0.1735 0.7694 0.3468 0.060 Uiso 1 1 calc GR . . . .
H14C H 0.2655 0.7251 0.3624 0.060 Uiso 1 1 calc GR . . . .
N2 N 0.3710(11) 0.3435(13) 0.604(2) 0.029(4) Uani 0.57(3) 1 d D U P B 1
O2 O 0.4375(10) 0.4813(11) 0.6328(15) 0.032(4) Uani 0.57(3) 1 d D U P B 1
C15 C 0.363(2) 0.4354(15) 0.620(6) 0.022(4) Uani 0.57(3) 1 d D U P B 1
C16 C 0.5013(10) 0.4085(12) 0.617(2) 0.034(4) Uani 0.57(3) 1 d D U P B 1
H16A H 0.5438 0.3967 0.6909 0.040 Uiso 0.57(3) 1 calc R . P B 1
H16B H 0.5301 0.4305 0.5583 0.040 Uiso 0.57(3) 1 calc R . P B 1
C17 C 0.4495(11) 0.3184(12) 0.5773(15) 0.036(5) Uani 0.57(3) 1 d D U P B 1
C18 C 0.4865(19) 0.2257(15) 0.6434(19) 0.041(6) Uani 0.57(3) 1 d D U P B 1
H18A H 0.4875 0.2327 0.7253 0.062 Uiso 0.57(3) 1 calc GR . P B 1
H18B H 0.5437 0.2156 0.6357 0.062 Uiso 0.57(3) 1 calc GR . P B 1
H18C H 0.4516 0.1699 0.6110 0.062 Uiso 0.57(3) 1 calc GR . P B 1
C19 C 0.4375(13) 0.303(2) 0.4472(14) 0.043(6) Uani 0.57(3) 1 d D U P B 1
H19A H 0.3976 0.2498 0.4210 0.065 Uiso 0.57(3) 1 calc GR . P B 1
H19B H 0.4916 0.2863 0.4318 0.065 Uiso 0.57(3) 1 calc GR . P B 1
H19C H 0.4157 0.3623 0.4056 0.065 Uiso 0.57(3) 1 calc GR . P B 1
C20 C 0.2997(14) 0.2738(18) 0.587(2) 0.032(6) Uani 0.57(3) 1 d D U P B 1
H20A H 0.2485 0.3086 0.5907 0.047 Uiso 0.57(3) 1 calc GR . P B 1
H20B H 0.3124 0.2245 0.6481 0.047 Uiso 0.57(3) 1 calc GR . P B 1
H20C H 0.2912 0.2425 0.5115 0.047 Uiso 0.57(3) 1 calc GR . P B 1
N2A N 0.3611(16) 0.3388(18) 0.592(3) 0.031(5) Uani 0.43(3) 1 d D U P B 2
O2A O 0.4296(14) 0.4743(14) 0.599(2) 0.032(5) Uani 0.43(3) 1 d D U P B 2
C15A C 0.362(3) 0.429(2) 0.621(10) 0.031(5) Uani 0.43(3) 1 d D U P B 2
C16A C 0.4809(15) 0.4004(15) 0.555(3) 0.034(5) Uani 0.43(3) 1 d D U P B 2
H16C H 0.5397 0.4001 0.6019 0.041 Uiso 0.43(3) 1 calc R . P B 2
H16D H 0.4804 0.4135 0.4731 0.041 Uiso 0.43(3) 1 calc R . P B 2
C17A C 0.4379(14) 0.3052(15) 0.5659(19) 0.035(5) Uani 0.43(3) 1 d D U P B 2
C18A C 0.491(2) 0.246(2) 0.669(2) 0.043(7) Uani 0.43(3) 1 d D U P B 2
H18D H 0.4949 0.2818 0.7411 0.064 Uiso 0.43(3) 1 calc GR . P B 2
H18E H 0.5477 0.2365 0.6582 0.064 Uiso 0.43(3) 1 calc GR . P B 2
H18F H 0.4646 0.1832 0.6727 0.064 Uiso 0.43(3) 1 calc GR . P B 2
C19A C 0.4188(14) 0.243(2) 0.4564(18) 0.033(6) Uani 0.43(3) 1 d D U P B 2
H19D H 0.3824 0.1886 0.4657 0.049 Uiso 0.43(3) 1 calc GR . P B 2
H19E H 0.4714 0.2172 0.4439 0.049 Uiso 0.43(3) 1 calc GR . P B 2
H19F H 0.3904 0.2819 0.3898 0.049 Uiso 0.43(3) 1 calc GR . P B 2
C20A C 0.302(2) 0.266(3) 0.620(4) 0.039(7) Uani 0.43(3) 1 d D U P B 2
H20D H 0.2694 0.2963 0.6690 0.058 Uiso 0.43(3) 1 calc GR . P B 2
H20E H 0.3342 0.2116 0.6620 0.058 Uiso 0.43(3) 1 calc GR . P B 2
H20F H 0.2641 0.2426 0.5487 0.058 Uiso 0.43(3) 1 calc GR . P B 2
C21 C 0.3013(5) 0.4884(6) 0.7917(8) 0.025(2) Uani 1 1 d . . . . .
C22 C 0.3747(5) 0.5168(7) 0.8671(8) 0.028(2) Uani 1 1 d . . . . .
H22 H 0.4202 0.5368 0.8371 0.034 Uiso 1 1 calc R . . . .
C23 C 0.3851(6) 0.5173(7) 0.9889(8) 0.034(2) Uani 1 1 d . . . . .
H23 H 0.4366 0.5376 1.0391 0.040 Uiso 1 1 calc R . . . .
C24 C 0.3189(6) 0.4876(7) 1.0338(9) 0.035(2) Uani 1 1 d . . . . .
H24 H 0.3238 0.4883 1.1148 0.042 Uiso 1 1 calc R . . . .
C25 C 0.2457(6) 0.4570(6) 0.9569(8) 0.031(2) Uani 1 1 d . . . . .
H25 H 0.2006 0.4340 0.9859 0.037 Uiso 1 1 calc R . . . .
C26 C 0.2367(6) 0.4592(7) 0.8377(8) 0.032(2) Uani 1 1 d . . . . .
H26 H 0.1848 0.4402 0.7872 0.038 Uiso 1 1 calc R . . . .
N1 N 0.2214(4) 0.6416(6) 0.5305(6) 0.0285(18) Uani 1 1 d . . . . .
O1 O 0.3450(4) 0.6631(4) 0.6520(6) 0.0307(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Cl1 2.408(3) . ?
Rh1 C1 2.116(10) . ?
Rh1 C4 2.181(11) . ?
Rh1 C5 2.138(10) . ?
Rh1 C8 2.092(9) . ?
Rh1 C9 2.100(10) . ?
C1 H1 1.0000 . ?
C1 C2 1.533(17) . ?
C1 C8 1.388(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.452(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.519(16) . ?
C4 H4 1.0000 . ?
C4 C5 1.409(16) . ?
C5 H5 1.0000 . ?
C5 C6 1.507(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.473(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.504(14) . ?
C8 H8 1.0000 . ?
Rh1A Cl1A 2.406(15) . ?
Rh1A C1A 2.114(19) . ?
Rh1A C4A 2.16(2) . ?
Rh1A C5A 2.153(19) . ?
Rh1A C8A 2.113(19) . ?
Rh1A C9 2.424(17) . ?
C1A H1A 1.0000 . ?
C1A C2A 1.54(2) . ?
C1A C8A 1.39(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.45(2) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.52(2) . ?
C4A H4A 1.0000 . ?
C4A C5A 1.40(2) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.50(2) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.47(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.50(2) . ?
C8A H8A 1.0000 . ?
B1 H1AA 1.0000 . ?
B1 H1B 1.0000 . ?
B1 C10 1.585(14) . ?
B1 C15 1.597(15) . ?
B1 C15A 1.614(17) . ?
B1 C21 1.622(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 N1 1.468(11) . ?
C10 N1 1.307(11) . ?
C10 O1 1.361(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.524(12) . ?
C11 O1 1.447(10) . ?
C12 C13 1.503(13) . ?
C12 C14 1.523(13) . ?
C12 N1 1.512(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N2 C15 1.293(14) . ?
N2 C17 1.450(15) . ?
N2 C20 1.492(17) . ?
O2 C15 1.348(19) . ?
O2 C16 1.499(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.516(19) . ?
C17 C18 1.546(18) . ?
C17 C19 1.532(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N2A C15A 1.297(17) . ?
N2A C17A 1.454(16) . ?
N2A C20A 1.493(19) . ?
O2A C15A 1.35(2) . ?
O2A C16A 1.503(18) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.51(2) . ?
C17A C18A 1.550(19) . ?
C17A C19A 1.53(2) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 C22 1.370(12) . ?
C21 C26 1.375(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.421(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(12) . ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 Cl1 162.4(4) . . ?
C1 Rh1 C4 80.9(4) . . ?
C1 Rh1 C5 95.3(4) . . ?
C4 Rh1 Cl1 92.5(3) . . ?
C5 Rh1 Cl1 89.2(3) . . ?
C5 Rh1 C4 38.1(4) . . ?
C8 Rh1 Cl1 159.0(4) . . ?
C8 Rh1 C1 38.5(4) . . ?
C8 Rh1 C4 92.6(4) . . ?
C8 Rh1 C5 82.3(4) . . ?
C8 Rh1 C9 87.5(4) . . ?
C9 Rh1 Cl1 93.6(3) . . ?
C9 Rh1 C1 88.6(4) . . ?
C9 Rh1 C4 162.8(5) . . ?
C9 Rh1 C5 158.0(5) . . ?
Rh1 C1 H1 113.2 . . ?
C2 C1 Rh1 111.3(7) . . ?
C2 C1 H1 113.2 . . ?
C8 C1 Rh1 69.8(6) . . ?
C8 C1 H1 113.2 . . ?
C8 C1 C2 127.8(12) . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 C1 116.0(10) . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C2 C3 C4 114.4(10) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
Rh1 C4 H4 114.2 . . ?
C3 C4 Rh1 112.3(7) . . ?
C3 C4 H4 114.2 . . ?
C5 C4 Rh1 69.3(6) . . ?
C5 C4 C3 124.3(10) . . ?
C5 C4 H4 114.2 . . ?
Rh1 C5 H5 113.9 . . ?
C4 C5 Rh1 72.6(6) . . ?
C4 C5 H5 113.9 . . ?
C4 C5 C6 124.3(11) . . ?
C6 C5 Rh1 111.2(7) . . ?
C6 C5 H5 113.9 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C5 113.9(9) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C6 C7 H7A 108.0 . . ?
C6 C7 H7B 108.0 . . ?
C6 C7 C8 117.2(9) . . ?
H7A C7 H7B 107.2 . . ?
C8 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
Rh1 C8 H8 114.1 . . ?
C1 C8 Rh1 71.7(6) . . ?
C1 C8 C7 123.5(12) . . ?
C1 C8 H8 114.1 . . ?
C7 C8 Rh1 112.0(7) . . ?
C7 C8 H8 114.1 . . ?
Cl1A Rh1A C9 97.5(9) . . ?
C1A Rh1A Cl1A 172.9(16) . . ?
C1A Rh1A C4A 81.4(9) . . ?
C1A Rh1A C5A 93.1(11) . . ?
C1A Rh1A C9 87.5(13) . . ?
C4A Rh1A Cl1A 94.4(11) . . ?
C4A Rh1A C9 166.0(14) . . ?
C5A Rh1A Cl1A 86.9(11) . . ?
C5A Rh1A C4A 37.9(7) . . ?
C5A Rh1A C9 135.3(18) . . ?
C8A Rh1A Cl1A 148.3(16) . . ?
C8A Rh1A C1A 38.3(7) . . ?
C8A Rh1A C4A 93.9(11) . . ?
C8A Rh1A C5A 81.1(9) . . ?
C8A Rh1A C9 72.1(14) . . ?
Rh1A C1A H1A 114.4 . . ?
C2A C1A Rh1A 112.4(16) . . ?
C2A C1A H1A 114.4 . . ?
C8A C1A Rh1A 70.8(11) . . ?
C8A C1A H1A 114.4 . . ?
C8A C1A C2A 123(3) . . ?
C1A C2A H2AA 108.2 . . ?
C1A C2A H2AB 108.2 . . ?
H2AA C2A H2AB 107.4 . . ?
C3A C2A C1A 116(2) . . ?
C3A C2A H2AA 108.2 . . ?
C3A C2A H2AB 108.2 . . ?
C2A C3A H3AA 108.5 . . ?
C2A C3A H3AB 108.5 . . ?
C2A C3A C4A 115(2) . . ?
H3AA C3A H3AB 107.5 . . ?
C4A C3A H3AA 108.5 . . ?
C4A C3A H3AB 108.5 . . ?
Rh1A C4A H4A 113.3 . . ?
C3A C4A Rh1A 111.4(17) . . ?
C3A C4A H4A 113.3 . . ?
C5A C4A Rh1A 70.7(11) . . ?
C5A C4A C3A 127(3) . . ?
C5A C4A H4A 113.3 . . ?
Rh1A C5A H5A 112.7 . . ?
C4A C5A Rh1A 71.5(11) . . ?
C4A C5A H5A 112.7 . . ?
C4A C5A C6A 128(3) . . ?
C6A C5A Rh1A 111.8(16) . . ?
C6A C5A H5A 112.7 . . ?
C5A C6A H6AA 108.5 . . ?
C5A C6A H6AB 108.5 . . ?
H6AA C6A H6AB 107.5 . . ?
C7A C6A C5A 115(2) . . ?
C7A C6A H6AA 108.5 . . ?
C7A C6A H6AB 108.5 . . ?
C6A C7A H7AA 108.2 . . ?
C6A C7A H7AB 108.2 . . ?
C6A C7A C8A 116(2) . . ?
H7AA C7A H7AB 107.4 . . ?
C8A C7A H7AA 108.2 . . ?
C8A C7A H7AB 108.2 . . ?
Rh1A C8A H8A 113.7 . . ?
C1A C8A Rh1A 70.9(11) . . ?
C1A C8A C7A 125(3) . . ?
C1A C8A H8A 113.7 . . ?
C7A C8A Rh1A 112.5(16) . . ?
C7A C8A H8A 113.7 . . ?
C10 B1 H1AA 108.8 . . ?
C10 B1 H1B 108.1 . . ?
C10 B1 C15 110.4(16) . . ?
C10 B1 C15A 113(2) . . ?
C10 B1 C21 111.2(8) . . ?
C15 B1 H1AA 108.8 . . ?
C15 B1 C21 109(3) . . ?
C15A B1 H1B 108.1 . . ?
C15A B1 C21 108(4) . . ?
C21 B1 H1AA 108.8 . . ?
C21 B1 H1B 108.1 . . ?
Rh1 C9 H9A 107.5 . . ?
Rh1 C9 H9B 107.5 . . ?
H9A C9 H9B 107.0 . . ?
N1 C9 Rh1 119.3(6) . . ?
N1 C9 Rh1A 114.7(6) . . ?
N1 C9 H9A 107.5 . . ?
N1 C9 H9B 107.5 . . ?
N1 C10 B1 128.7(8) . . ?
N1 C10 O1 111.2(8) . . ?
O1 C10 B1 120.0(8) . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
O1 C11 H11A 110.3 . . ?
O1 C11 H11B 110.3 . . ?
O1 C11 C12 107.3(7) . . ?
C13 C12 C11 112.3(8) . . ?
C13 C12 C14 111.7(8) . . ?
C13 C12 N1 109.8(8) . . ?
C14 C12 C11 113.5(8) . . ?
N1 C12 C11 99.1(7) . . ?
N1 C12 C14 109.6(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 N2 C17 113.0(11) . . ?
C15 N2 C20 123.5(16) . . ?
C17 N2 C20 122.0(14) . . ?
C15 O2 C16 108.2(11) . . ?
N2 C15 B1 128.3(13) . . ?
N2 C15 O2 111.1(15) . . ?
O2 C15 B1 119.0(17) . . ?
O2 C16 H16A 111.1 . . ?
O2 C16 H16B 111.1 . . ?
O2 C16 C17 103.4(11) . . ?
H16A C16 H16B 109.0 . . ?
C17 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
N2 C17 C16 101.3(11) . . ?
N2 C17 C18 110.0(14) . . ?
N2 C17 C19 111.4(14) . . ?
C16 C17 C18 113.7(14) . . ?
C16 C17 C19 110.6(15) . . ?
C19 C17 C18 109.5(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15A N2A C17A 114.3(14) . . ?
C15A N2A C20A 124(2) . . ?
C17A N2A C20A 119.0(18) . . ?
C15A O2A C16A 108.6(13) . . ?
N2A C15A B1 128(2) . . ?
N2A C15A O2A 110.3(17) . . ?
O2A C15A B1 121(2) . . ?
O2A C16A H16C 111.0 . . ?
O2A C16A H16D 111.0 . . ?
O2A C16A C17A 104.0(13) . . ?
H16C C16A H16D 109.0 . . ?
C17A C16A H16C 111.0 . . ?
C17A C16A H16D 111.0 . . ?
N2A C17A C16A 101.2(13) . . ?
N2A C17A C18A 110.1(18) . . ?
N2A C17A C19A 111.2(16) . . ?
C16A C17A C18A 110.0(18) . . ?
C16A C17A C19A 114.5(18) . . ?
C19A C17A C18A 109.5(17) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
N2A C20A H20D 109.5 . . ?
N2A C20A H20E 109.5 . . ?
N2A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C22 C21 B1 122.6(7) . . ?
C22 C21 C26 117.6(8) . . ?
C26 C21 B1 119.8(8) . . ?
C21 C22 H22 118.9 . . ?
C21 C22 C23 122.2(8) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(9) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 117.9(9) . . ?
C25 C24 H24 121.0 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.5(9) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C25 121.5(9) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C9 N1 C12 121.5(7) . . ?
C10 N1 C9 125.4(8) . . ?
C10 N1 C12 113.0(7) . . ?
C10 O1 C11 109.1(7) . . ?

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
Rh1 C1 C2 C3 -25.7(16) . . . . ?
Rh1 C1 C8 C7 104.6(9) . . . . ?
Rh1 C4 C5 C6 -104.1(10) . . . . ?
Rh1 C5 C6 C7 -19.3(15) . . . . ?
Rh1 C9 N1 C10 -59.9(11) . . . . ?
Rh1 C9 N1 C12 122.5(8) . . . . ?
C1 C2 C3 C4 18.6(19) . . . . ?
C2 C1 C8 Rh1 -101.8(11) . . . . ?
C2 C1 C8 C7 2.9(16) . . . . ?
C2 C3 C4 Rh1 -2.7(15) . . . . ?
C2 C3 C4 C5 -82.2(16) . . . . ?
C3 C4 C5 Rh1 103.5(11) . . . . ?
C3 C4 C5 C6 -0.6(17) . . . . ?
C4 C5 C6 C7 63.6(17) . . . . ?
C5 C6 C7 C8 10.9(19) . . . . ?
C6 C7 C8 Rh1 3.3(17) . . . . ?
C6 C7 C8 C1 -78.7(16) . . . . ?
C8 C1 C2 C3 54.6(18) . . . . ?
Rh1A C1A C2A C3A -3(7) . . . . ?
Rh1A C1A C8A C7A 105(2) . . . . ?
Rh1A C4A C5A C6A -104(3) . . . . ?
Rh1A C5A C6A C7A -16(7) . . . . ?
Rh1A C9 N1 C10 -50.8(11) . . . . ?
Rh1A C9 N1 C12 131.6(8) . . . . ?
C1A C2A C3A C4A -11(9) . . . . ?
C2A C1A C8A Rh1A -105(2) . . . . ?
C2A C1A C8A C7A 0(4) . . . . ?
C2A C3A C4A Rh1A 20(7) . . . . ?
C2A C3A C4A C5A -62(7) . . . . ?
C3A C4A C5A Rh1A 103(3) . . . . ?
C3A C4A C5A C6A -1(4) . . . . ?
C4A C5A C6A C7A 67(7) . . . . ?
C5A C6A C7A C8A 4(9) . . . . ?
C6A C7A C8A Rh1A 10(7) . . . . ?
C6A C7A C8A C1A -72(7) . . . . ?
C8A C1A C2A C3A 77(7) . . . . ?
B1 C10 N1 C9 -3.8(14) . . . . ?
B1 C10 N1 C12 173.9(8) . . . . ?
B1 C10 O1 C11 -178.2(8) . . . . ?
B1 C21 C22 C23 177.7(9) . . . . ?
B1 C21 C26 C25 -179.1(8) . . . . ?
C10 B1 C15 N2 -153(6) . . . . ?
C10 B1 C15 O2 43(6) . . . . ?
C10 B1 C15A N2A -143(9) . . . . ?
C10 B1 C15A O2A 24(10) . . . . ?
C10 B1 C21 C22 -69.6(11) . . . . ?
C10 B1 C21 C26 108.4(9) . . . . ?
C11 C12 N1 C9 -177.5(8) . . . . ?
C11 C12 N1 C10 4.7(9) . . . . ?
C12 C11 O1 C10 4.8(10) . . . . ?
C13 C12 N1 C9 64.7(10) . . . . ?
C13 C12 N1 C10 -113.1(8) . . . . ?
C14 C12 N1 C9 -58.4(10) . . . . ?
C14 C12 N1 C10 123.7(8) . . . . ?
O2 C16 C17 N2 -14.0(18) . . . . ?
O2 C16 C17 C18 -132.0(17) . . . . ?
O2 C16 C17 C19 104.3(15) . . . . ?
C15 B1 C10 N1 118(3) . . . . ?
C15 B1 C10 O1 -67(3) . . . . ?
C15 B1 C15A N2A -161(100) . . . . ?
C15 B1 C15A O2A 6(100) . . . . ?
C15 B1 C21 C22 52.1(13) . . . . ?
C15 B1 C21 C26 -129.8(11) . . . . ?
C15 N2 C17 C16 18(4) . . . . ?
C15 N2 C17 C18 138(4) . . . . ?
C15 N2 C17 C19 -100(4) . . . . ?
C15 O2 C16 C17 8(4) . . . . ?
C16 O2 C15 B1 170(4) . . . . ?
C16 O2 C15 N2 3(6) . . . . ?
C17 N2 C15 B1 -179(5) . . . . ?
C17 N2 C15 O2 -14(6) . . . . ?
C20 N2 C15 B1 15(9) . . . . ?
C20 N2 C15 O2 -180(3) . . . . ?
C20 N2 C17 C16 -176(2) . . . . ?
C20 N2 C17 C18 -55(3) . . . . ?
C20 N2 C17 C19 66(3) . . . . ?
O2A C16A C17A N2A 11(2) . . . . ?
O2A C16A C17A C18A -106(2) . . . . ?
O2A C16A C17A C19A 130(2) . . . . ?
C15A B1 C10 N1 117(4) . . . . ?
C15A B1 C10 O1 -68(4) . . . . ?
C15A B1 C15 N2 9(100) . . . . ?
C15A B1 C15 O2 -155(100) . . . . ?
C15A B1 C21 C22 55.2(15) . . . . ?
C15A B1 C21 C26 -126.8(13) . . . . ?
C15A N2A C17A C16A -14(7) . . . . ?
C15A N2A C17A C18A 103(6) . . . . ?
C15A N2A C17A C19A -136(6) . . . . ?
C15A O2A C16A C17A -6(6) . . . . ?
C16A O2A C15A B1 -171(6) . . . . ?
C16A O2A C15A N2A -3(9) . . . . ?
C17A N2A C15A B1 179(7) . . . . ?
C17A N2A C15A O2A 11(10) . . . . ?
C20A N2A C15A B1 -21(14) . . . . ?
C20A N2A C15A O2A 171(5) . . . . ?
C20A N2A C17A C16A -175(3) . . . . ?
C20A N2A C17A C18A -58(4) . . . . ?
C20A N2A C17A C19A 63(4) . . . . ?
C21 B1 C10 N1 -121.4(9) . . . . ?
C21 B1 C10 O1 54.3(10) . . . . ?
C21 B1 C15 N2 85(7) . . . . ?
C21 B1 C15 O2 -80(5) . . . . ?
C21 B1 C15A N2A 93(10) . . . . ?
C21 B1 C15A O2A -100(8) . . . . ?
C21 C22 C23 C24 0.3(15) . . . . ?
C22 C21 C26 C25 -1.0(13) . . . . ?
C22 C23 C24 C25 1.1(14) . . . . ?
C23 C24 C25 C26 -2.5(14) . . . . ?
C24 C25 C26 C21 2.5(14) . . . . ?
C26 C21 C22 C23 -0.4(14) . . . . ?
N1 C10 O1 C11 -1.8(10) . . . . ?
O1 C10 N1 C9 -179.8(8) . . . . ?
O1 C10 N1 C12 -2.0(10) . . . . ?
O1 C11 C12 C13 110.5(9) . . . . ?
O1 C11 C12 C14 -121.5(9) . . . . ?
O1 C11 C12 N1 -5.4(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1038667'
_audit_update_record             
;
2014-12-10 deposited with the CCDC.
2015-02-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H47 B Cl Ir N2 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         742.18

_chemical_melting_point          ?

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

_cell_length_a                   35.4699(14)
_cell_length_b                   10.6670(5)
_cell_length_c                   18.1337(8)
_cell_angle_alpha                90
_cell_angle_beta                 115.404(2)
_cell_angle_gamma                90
_cell_volume                     6197.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    500
_cell_measurement_theta_min      2.7186
_cell_measurement_theta_max      28.7174
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992

_exptl_absorpt_coefficient_mu    4.427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_T_max  0.62

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            74988
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         31.17
_diffrn_reflns_theta_full        31.17
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
;

_reflns_number_total             9999
_reflns_number_gt                7941
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0583
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.014
_refine_ls_number_reflns         9999
_refine_ls_number_parameters     393
_refine_ls_number_restraints     84
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.736
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2013)'
_computing_cell_refinement       'APEX2 v2013.10-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir1 0.38241(2) 0.31056(2) 0.36111(2) 0.00958(3) Uani d . . . 1 . .
H H1IR 0.3664(9) 0.197(3) 0.2881(19) 0.021(9) Uiso d . . . 1 . .
B B1 0.36523(9) 0.0814(3) 0.30927(18) 0.0114(6) Uani d . . . 1 . .
C C1 0.31927(8) 0.3017(2) 0.33760(18) 0.0140(5) Uani d . . . 1 . .
H H1A 0.3152 0.3473 0.3812 0.017 Uiso calc U . R 1 . .
H H1B 0.3025 0.3445 0.2852 0.017 Uiso calc U . R 1 . .
C C2 0.32266(8) 0.0781(3) 0.31869(15) 0.0119(5) Uani d . . . 1 . .
C C3 0.27304(9) -0.0054(3) 0.35068(19) 0.0177(6) Uani d . . . 1 . .
H H3A 0.2846 -0.0256 0.4096 0.021 Uiso calc U . R 1 . .
H H3B 0.2473 -0.0552 0.3213 0.021 Uiso calc U . R 1 . .
C C4 0.26397(8) 0.1345(3) 0.33647(18) 0.0150(6) Uani d . . . 1 . .
C C5 0.25781(9) 0.1973(3) 0.40523(19) 0.0226(6) Uani d . . . 1 . .
H H5A 0.2827 0.1849 0.4566 0.034 Uiso calc U . R 1 . .
H H5B 0.2336 0.1606 0.4097 0.034 Uiso calc U . R 1 . .
H H5C 0.2531 0.2873 0.394 0.034 Uiso calc U . R 1 . .
C C6 0.22784(9) 0.1603(3) 0.25326(19) 0.0219(7) Uani d . . . 1 . .
H H6A 0.2255 0.2508 0.2429 0.033 Uiso calc U . R 1 . .
H H6B 0.2018 0.1289 0.253 0.033 Uiso calc U . R 1 . .
H H6C 0.233 0.1178 0.2106 0.033 Uiso calc U . R 1 . .
C C7 0.41355(9) 0.6329(3) 0.39617(18) 0.0188(6) Uani d . . . 1 . .
H H7A 0.4437 0.6466 0.4261 0.028 Uiso calc U . R 1 . .
H H7B 0.3993 0.714 0.3808 0.028 Uiso calc U . R 1 . .
H H7C 0.4079 0.5838 0.3469 0.028 Uiso calc U . R 1 . .
C C8 0.38600(8) 0.4462(3) 0.43910(16) 0.0133(5) Uani d . . . 1 . .
C C9 0.38407(11) 0.5205(3) 0.55627(18) 0.0238(7) Uani d . . . 1 . .
H H9A 0.4099 0.4998 0.6054 0.029 Uiso calc U . R 1 . .
H H9B 0.3614 0.5371 0.573 0.029 Uiso calc U . R 1 . .
C C10 0.39092(9) 0.6324(3) 0.51228(17) 0.0169(6) Uani d . . . 1 . .
C C11 0.35227(9) 0.7154(3) 0.4724(2) 0.0228(7) Uani d . . . 1 . .
H H11A 0.357 0.778 0.4376 0.034 Uiso calc U . R 1 . .
H H11B 0.3469 0.758 0.5149 0.034 Uiso calc U . R 1 . .
H H11C 0.3281 0.6635 0.4392 0.034 Uiso calc U . R 1 . .
C C12 0.42931(10) 0.7098(3) 0.5667(2) 0.0289(8) Uani d . . . 1 . .
H H12A 0.454 0.6558 0.5879 0.043 Uiso calc U . R 1 . .
H H12B 0.425 0.7452 0.6124 0.043 Uiso calc U . R 1 . .
H H12C 0.4334 0.7779 0.5346 0.043 Uiso calc U . R 1 . .
C C13 0.36359(8) -0.0033(3) 0.23488(16) 0.0118(5) Uani d . . . 1 . .
C C14 0.36886(8) 0.0432(3) 0.16797(17) 0.0163(6) Uani d . . . 1 . .
H H14 0.3732 0.1306 0.165 0.02 Uiso calc U . R 1 . .
C C15 0.36800(9) -0.0340(3) 0.10577(18) 0.0190(6) Uani d . . . 1 . .
H H15 0.3717 0.0008 0.0611 0.023 Uiso calc U . R 1 . .
C C16 0.36166(9) -0.1628(3) 0.10864(18) 0.0180(6) Uani d . . . 1 . .
H H16 0.3614 -0.2162 0.0665 0.022 Uiso calc U . R 1 . .
C C17 0.35578(9) -0.2115(3) 0.17336(18) 0.0162(6) Uani d . . . 1 . .
H H17 0.3511 -0.2988 0.1757 0.019 Uiso calc U . R 1 . .
C C18 0.35666(8) -0.1329(3) 0.23494(17) 0.0145(6) Uani d . . . 1 . .
H H18 0.3524 -0.1681 0.2789 0.017 Uiso calc U . R 1 . .
C C19 0.40038(9) 0.1704(2) 0.44929(16) 0.0131(5) Uani d . . . 1 . .
H H19 0.377 0.1557 0.4652 0.016 Uiso calc U . R 1 . .
C C20 0.40314(8) 0.0574(3) 0.39981(16) 0.0134(5) Uani d . . . 1 . .
H H20 0.3971 -0.0205 0.4234 0.016 Uiso calc U . R 1 . .
C C21 0.44514(8) 0.0423(3) 0.39629(18) 0.0190(6) Uani d . . . 1 . .
H H21A 0.446 -0.0413 0.3734 0.023 Uiso calc U . R 1 . .
H H21B 0.4675 0.0448 0.4527 0.023 Uiso calc U . R 1 . .
C C22 0.45440(9) 0.1422(3) 0.34536(19) 0.0191(6) Uani d . . . 1 . .
H H22A 0.4846 0.1377 0.3593 0.023 Uiso calc U . R 1 . .
H H22B 0.4393 0.1178 0.2873 0.023 Uiso calc U . R 1 . .
C C23 0.44398(8) 0.2780(3) 0.35234(18) 0.0159(6) Uani d . . . 1 . .
H H23 0.4299 0.3235 0.303 0.019 Uiso calc U . R 1 . .
C C24 0.45322(8) 0.3409(3) 0.42422(19) 0.0186(6) Uani d . . . 1 . .
H H24 0.4478 0.4284 0.4218 0.022 Uiso calc U . R 1 . .
C C25 0.47170(9) 0.2778(3) 0.50735(19) 0.0238(7) Uani d . . . 1 . .
H H25A 0.4846 0.3425 0.5499 0.029 Uiso calc U . R 1 . .
H H25B 0.494 0.2197 0.5101 0.029 Uiso calc U . R 1 . .
C C26 0.43954(9) 0.2042(3) 0.52613(18) 0.0210(6) Uani d . . . 1 . .
H H26A 0.4527 0.1262 0.5555 0.025 Uiso calc U . R 1 . .
H H26B 0.4314 0.2551 0.5626 0.025 Uiso calc U . R 1 . .
C C32 0.25336(15) 0.8384(3) 0.5295(3) 0.0189(13) Uani d U P G 0.5 A -1
C C33 0.22587(14) 0.8262(3) 0.4475(3) 0.0189(14) Uani d U P G 0.5 A -1
H H33 0.2098 0.8961 0.4184 0.023 Uiso calc U P R 0.5 A -1
C C34 0.22194(15) 0.7117(5) 0.4083(2) 0.0275(16) Uani d U P G 0.5 A -1
H H34 0.2032 0.7033 0.3523 0.033 Uiso calc U P R 0.5 A -1
C C35 0.24549(18) 0.6094(3) 0.4510(3) 0.0279(16) Uani d U P G 0.5 A -1
H H35 0.2428 0.5312 0.4241 0.033 Uiso calc U P R 0.5 A -1
C C36 0.27298(15) 0.6217(3) 0.5329(3) 0.0272(16) Uani d U P G 0.5 A -1
H H36 0.2891 0.5518 0.5621 0.033 Uiso calc U P R 0.5 A -1
C C37 0.27691(14) 0.7361(4) 0.5721(2) 0.0196(15) Uani d U P G 0.5 A -1
H H37 0.2957 0.7445 0.6281 0.024 Uiso calc U P R 0.5 A -1
C C38 0.2566(2) 0.9629(7) 0.5715(4) 0.0308(16) Uani d U P . 0.5 A -1
H H38A 0.2762 1.0172 0.5616 0.046 Uiso calc U P R 0.5 A -1
H H38B 0.2666 0.9493 0.6304 0.046 Uiso calc U P R 0.5 A -1
H H38C 0.2291 1.0029 0.5498 0.046 Uiso calc U P R 0.5 A -1
C C27 0.5 0.9178(5) 0.25 0.0401(13) Uani d T P S 1 . .
H H27A 0.4806 0.9484 0.2714 0.06 Uiso calc U P R 0.5 . .
H H27B 0.4912 0.9484 0.1941 0.06 Uiso calc U P R 0.5 . .
H H27C 0.5282 0.9484 0.2845 0.06 Uiso calc U P R 0.5 . .
C C28 0.5 0.7767(4) 0.25 0.0205(9) Uani d T P S 1 . .
C C29 0.46800(9) 0.7100(3) 0.25636(18) 0.0239(7) Uani d . . . 1 . .
H H29 0.4458 0.7539 0.2608 0.029 Uiso calc U . R 1 . .
C C30 0.46795(10) 0.5802(3) 0.25636(19) 0.0286(8) Uani d . . . 1 . .
H H30 0.4458 0.5359 0.2607 0.034 Uiso calc U . R 1 . .
C C31 0.5 0.5150(5) 0.25 0.0305(11) Uani d T P S 1 . .
H H31 0.5 0.4259 0.25 0.037 Uiso calc U P R 1 . .
Cl Cl1 0.35933(2) 0.44853(7) 0.23299(4) 0.01748(14) Uani d . . . 1 . .
N N1 0.30395(7) 0.1726(2) 0.33335(14) 0.0122(5) Uani d . . . 1 . .
N N2 0.39840(7) 0.5650(2) 0.44797(13) 0.0136(5) Uani d . . . 1 . .
O O1 0.30357(6) -0.03063(18) 0.31863(12) 0.0166(4) Uani d . . . 1 . .
O O2 0.37270(6) 0.41910(19) 0.49693(12) 0.0183(4) Uani d . . . 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 C8 . 1.989(3) ?
Ir1 C19 . 2.080(3) ?
Ir1 C1 . 2.095(3) ?
Ir1 C23 . 2.283(3) ?
Ir1 C24 . 2.293(3) ?
Ir1 Cl1 . 2.5695(7) ?
Ir1 B1 . 2.596(3) ?
Ir1 H1IR . 1.70(3) ?
B1 C2 . 1.591(4) ?
B1 C13 . 1.604(4) ?
B1 C20 . 1.636(4) ?
B1 H1IR . 1.30(3) ?
C1 N1 . 1.470(3) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 N1 . 1.295(3) ?
C2 O1 . 1.343(3) ?
C3 O1 . 1.457(3) ?
C3 C4 . 1.525(4) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 N1 . 1.499(3) ?
C4 C5 . 1.512(4) ?
C4 C6 . 1.528(4) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 N2 . 1.459(4) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 N2 . 1.329(4) ?
C8 O2 . 1.353(3) ?
C9 O2 . 1.455(3) ?
C9 C10 . 1.512(4) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 N2 . 1.487(4) ?
C10 C11 . 1.528(4) ?
C10 C12 . 1.535(4) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14 . 1.396(4) ?
C13 C18 . 1.404(4) ?
C14 C15 . 1.386(4) ?
C14 H14 . 0.95 ?
C15 C16 . 1.397(4) ?
C15 H15 . 0.95 ?
C16 C17 . 1.379(4) ?
C16 H16 . 0.95 ?
C17 C18 . 1.386(4) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C26 . 1.530(4) ?
C19 C20 . 1.530(4) ?
C19 H19 . 1.0 ?
C20 C21 . 1.527(4) ?
C20 H20 . 1.0 ?
C21 C22 . 1.534(4) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.514(4) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.375(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.519(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.538(4) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C32 C33 . 1.39 ?
C32 C37 . 1.39 ?
C32 C38 . 1.511(8) ?
C33 C34 . 1.39 ?
C33 H33 . 0.95 ?
C34 C35 . 1.39 ?
C34 H34 . 0.95 ?
C35 C36 . 1.39 ?
C35 H35 . 0.95 ?
C36 C37 . 1.39 ?
C36 H36 . 0.95 ?
C37 H37 . 0.95 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C27 C28 . 1.505(6) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 C29 2_655 1.386(4) ?
C28 C29 . 1.386(4) ?
C29 C30 . 1.385(5) ?
C29 H29 . 0.95 ?
C30 C31 . 1.379(4) ?
C30 H30 . 0.95 ?
C31 C30 2_655 1.379(4) ?
C31 H31 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C8 Ir1 C19 . . 94.09(11) ?
C8 Ir1 C1 . . 85.09(11) ?
C19 Ir1 C1 . . 94.15(11) ?
C8 Ir1 C23 . . 112.87(10) ?
C19 Ir1 C23 . . 87.56(11) ?
C1 Ir1 C23 . . 161.82(10) ?
C8 Ir1 C24 . . 79.63(11) ?
C19 Ir1 C24 . . 78.99(11) ?
C1 Ir1 C24 . . 162.68(11) ?
C23 Ir1 C24 . . 34.97(10) ?
C8 Ir1 Cl1 . . 97.16(8) ?
C19 Ir1 Cl1 . . 168.75(8) ?
C1 Ir1 Cl1 . . 86.78(8) ?
C23 Ir1 Cl1 . . 88.13(8) ?
C24 Ir1 Cl1 . . 103.08(8) ?
C8 Ir1 B1 . . 151.17(11) ?
C19 Ir1 B1 . . 63.14(10) ?
C1 Ir1 B1 . . 79.59(10) ?
C23 Ir1 B1 . . 85.10(10) ?
C24 Ir1 B1 . . 110.52(10) ?
Cl1 Ir1 B1 . . 106.12(7) ?
C8 Ir1 H1IR . . 165.8(10) ?
C19 Ir1 H1IR . . 88.6(10) ?
C1 Ir1 H1IR . . 80.8(10) ?
C23 Ir1 H1IR . . 81.2(11) ?
C24 Ir1 H1IR . . 114.6(10) ?
Cl1 Ir1 H1IR . . 80.5(10) ?
B1 Ir1 H1IR . . 25.8(10) ?
C2 B1 C13 . . 112.6(2) ?
C2 B1 C20 . . 107.4(2) ?
C13 B1 C20 . . 118.3(2) ?
C2 B1 Ir1 . . 93.89(17) ?
C13 B1 Ir1 . . 138.9(2) ?
C20 B1 Ir1 . . 79.60(15) ?
C2 B1 H1IR . . 101.9(14) ?
C13 B1 H1IR . . 106.3(14) ?
C20 B1 H1IR . . 109.2(13) ?
Ir1 B1 H1IR . . 34.9(14) ?
N1 C1 Ir1 . . 113.07(17) ?
N1 C1 H1A . . 109.0 ?
Ir1 C1 H1A . . 109.0 ?
N1 C1 H1B . . 109.0 ?
Ir1 C1 H1B . . 109.0 ?
H1A C1 H1B . . 107.8 ?
N1 C2 O1 . . 111.7(2) ?
N1 C2 B1 . . 126.8(2) ?
O1 C2 B1 . . 121.3(2) ?
O1 C3 C4 . . 104.6(2) ?
O1 C3 H3A . . 110.8 ?
C4 C3 H3A . . 110.8 ?
O1 C3 H3B . . 110.8 ?
C4 C3 H3B . . 110.8 ?
H3A C3 H3B . . 108.9 ?
N1 C4 C5 . . 112.6(2) ?
N1 C4 C3 . . 97.9(2) ?
C5 C4 C3 . . 112.9(3) ?
N1 C4 C6 . . 108.7(2) ?
C5 C4 C6 . . 112.2(2) ?
C3 C4 C6 . . 111.7(2) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C4 C6 H6A . . 109.5 ?
C4 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C4 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N2 C7 H7A . . 109.5 ?
N2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
N2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N2 C8 O2 . . 108.5(2) ?
N2 C8 Ir1 . . 134.2(2) ?
O2 C8 Ir1 . . 117.3(2) ?
O2 C9 C10 . . 104.7(2) ?
O2 C9 H9A . . 110.8 ?
C10 C9 H9A . . 110.8 ?
O2 C9 H9B . . 110.8 ?
C10 C9 H9B . . 110.8 ?
H9A C9 H9B . . 108.9 ?
N2 C10 C9 . . 98.9(2) ?
N2 C10 C11 . . 109.6(2) ?
C9 C10 C11 . . 113.1(3) ?
N2 C10 C12 . . 110.9(2) ?
C9 C10 C12 . . 112.6(3) ?
C11 C10 C12 . . 111.1(3) ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C10 C12 H12A . . 109.5 ?
C10 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C10 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C14 C13 C18 . . 116.1(3) ?
C14 C13 B1 . . 124.1(3) ?
C18 C13 B1 . . 119.8(3) ?
C15 C14 C13 . . 122.2(3) ?
C15 C14 H14 . . 118.9 ?
C13 C14 H14 . . 118.9 ?
C14 C15 C16 . . 120.1(3) ?
C14 C15 H15 . . 120.0 ?
C16 C15 H15 . . 120.0 ?
C17 C16 C15 . . 119.2(3) ?
C17 C16 H16 . . 120.4 ?
C15 C16 H16 . . 120.4 ?
C16 C17 C18 . . 119.9(3) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C17 C18 C13 . . 122.6(3) ?
C17 C18 H18 . . 118.7 ?
C13 C18 H18 . . 118.7 ?
C26 C19 C20 . . 117.3(2) ?
C26 C19 Ir1 . . 112.94(19) ?
C20 C19 Ir1 . . 101.01(17) ?
C26 C19 H19 . . 108.4 ?
C20 C19 H19 . . 108.4 ?
Ir1 C19 H19 . . 108.4 ?
C21 C20 C19 . . 114.6(2) ?
C21 C20 B1 . . 111.8(2) ?
C19 C20 B1 . . 103.5(2) ?
C21 C20 H20 . . 108.9 ?
C19 C20 H20 . . 108.9 ?
B1 C20 H20 . . 108.9 ?
C20 C21 C22 . . 114.6(2) ?
C20 C21 H21A . . 108.6 ?
C22 C21 H21A . . 108.6 ?
C20 C21 H21B . . 108.6 ?
C22 C21 H21B . . 108.6 ?
H21A C21 H21B . . 107.6 ?
C23 C22 C21 . . 119.4(3) ?
C23 C22 H22A . . 107.5 ?
C21 C22 H22A . . 107.5 ?
C23 C22 H22B . . 107.5 ?
C21 C22 H22B . . 107.5 ?
H22A C22 H22B . . 107.0 ?
C24 C23 C22 . . 125.4(3) ?
C24 C23 Ir1 . . 72.89(17) ?
C22 C23 Ir1 . . 115.23(19) ?
C24 C23 H23 . . 117.3 ?
C22 C23 H23 . . 117.3 ?
Ir1 C23 H23 . . 81.7 ?
C23 C24 C25 . . 123.4(3) ?
C23 C24 Ir1 . . 72.14(16) ?
C25 C24 Ir1 . . 110.27(19) ?
C23 C24 H24 . . 118.3 ?
C25 C24 H24 . . 118.3 ?
Ir1 C24 H24 . . 87.6 ?
C24 C25 C26 . . 113.6(2) ?
C24 C25 H25A . . 108.8 ?
C26 C25 H25A . . 108.8 ?
C24 C25 H25B . . 108.8 ?
C26 C25 H25B . . 108.8 ?
H25A C25 H25B . . 107.7 ?
C19 C26 C25 . . 112.9(2) ?
C19 C26 H26A . . 109.0 ?
C25 C26 H26A . . 109.0 ?
C19 C26 H26B . . 109.0 ?
C25 C26 H26B . . 109.0 ?
H26A C26 H26B . . 107.8 ?
C33 C32 C37 . . 120.0 ?
C33 C32 C38 . . 119.2(4) ?
C37 C32 C38 . . 120.7(4) ?
C34 C33 C32 . . 120.0 ?
C34 C33 H33 . . 120.0 ?
C32 C33 H33 . . 120.0 ?
C33 C34 C35 . . 120.0 ?
C33 C34 H34 . . 120.0 ?
C35 C34 H34 . . 120.0 ?
C34 C35 C36 . . 120.0 ?
C34 C35 H35 . . 120.0 ?
C36 C35 H35 . . 120.0 ?
C35 C36 C37 . . 120.0 ?
C35 C36 H36 . . 120.0 ?
C37 C36 H36 . . 120.0 ?
C36 C37 C32 . . 120.0 ?
C36 C37 H37 . . 120.0 ?
C32 C37 H37 . . 120.0 ?
C32 C38 H38A . . 109.5 ?
C32 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C32 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C28 C27 H27A . . 109.5 ?
C28 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C28 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C29 C28 C29 2_655 . 118.2(4) ?
C29 C28 C27 2_655 . 120.9(2) ?
C29 C28 C27 . . 120.9(2) ?
C30 C29 C28 . . 121.0(3) ?
C30 C29 H29 . . 119.5 ?
C28 C29 H29 . . 119.5 ?
C31 C30 C29 . . 120.2(3) ?
C31 C30 H30 . . 119.9 ?
C29 C30 H30 . . 119.9 ?
C30 C31 C30 2_655 . 119.4(5) ?
C30 C31 H31 2_655 . 120.3 ?
C30 C31 H31 . . 120.3 ?
C2 N1 C1 . . 121.9(2) ?
C2 N1 C4 . . 111.9(2) ?
C1 N1 C4 . . 125.9(2) ?
C8 N2 C7 . . 126.1(2) ?
C8 N2 C10 . . 113.3(2) ?
C7 N2 C10 . . 120.2(2) ?
C2 O1 C3 . . 107.5(2) ?
C8 O2 C9 . . 109.6(2) ?



