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

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

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1847138'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;

#2018ncs0036w

_audit_creation_date             2018-06-04
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 B N4 Rh'
_chemical_formula_sum            'C23 H26 B N4 Rh'
_chemical_formula_weight         472.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H26 B N4 Rh'
_chemical_oxdiff_usercomment     NC19
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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   14.5731(3)
_cell_length_b                   16.5975(4)
_cell_length_c                   17.2681(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.767(2)
_cell_angle_gamma                90
_cell_volume                     4038.80(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10562
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0800
_cell_measurement_theta_min      3.1190
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_recrystallization_method 
'The material was recrystallised from hexane by slow evaporation'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46283
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.440
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  80.00   1.00    3.00    --   -9.70  38.00 120.00  114
  2  ω    -99.00  20.00   1.00    3.00    --   -9.70 -57.00-180.00  119
  3  ω    -43.00  80.00   1.00    3.00    --   -9.70  72.00   0.00  123
  4  ω    -38.00 -13.00   1.00    3.00    --   -9.70  54.00-118.00   25
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0295391000
_diffrn_orient_matrix_UB_12      0.0272191000
_diffrn_orient_matrix_UB_13      -0.0268853000
_diffrn_orient_matrix_UB_21      -0.0358411000
_diffrn_orient_matrix_UB_22      -0.0048192000
_diffrn_orient_matrix_UB_23      0.0207536000
_diffrn_orient_matrix_UB_31      0.0194118000
_diffrn_orient_matrix_UB_32      0.0325901000
_diffrn_orient_matrix_UB_33      0.0255146000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6997
_reflns_number_total             9257
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.043
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0822P)²+1.5150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1559
_refine_special_details          
'H-atoms bonded to B-atoms have been located in the difference map and then refined with a riding model with no geometric restraint'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H) groups, All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C20(H20), C115(H115), C116(H116), C117(H117),
 C120(H120)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B), C118(H11D,
 H11E), C119(H11F,H11G), C121(H12A,H12B), C122(H12C,H12D)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C102(H102), C103(H103), C104(H104), C105(H105), C106(H106),
 C108(H108), C109(H109), C110(H110), C111(H111), C112(H112)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C114(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.39193(2) 0.83770(2) 0.36517(2) 0.01412(11) Uani 1 1 d . . . . .
H1 H 0.354(3) 0.822(2) 0.262(2) 0.022(11) Uiso 1 1 d . . . . .
N1 N 0.2976(2) 0.6931(2) 0.24980(19) 0.0217(7) Uani 1 1 d . . . . .
N2 N 0.3588(2) 0.7181(2) 0.38934(18) 0.0194(7) Uani 1 1 d . . . . .
N3 N 0.1986(2) 0.8226(2) 0.22413(19) 0.0200(7) Uani 1 1 d . . . . .
N4 N 0.2428(2) 0.87033(19) 0.35975(18) 0.0176(7) Uani 1 1 d . . . . .
C2 C 0.2671(3) 0.6237(3) 0.2063(3) 0.0318(11) Uani 1 1 d . . . . .
H2 H 0.245099 0.622559 0.149545 0.038 Uiso 1 1 calc R . . . .
C3 C 0.2719(3) 0.5578(3) 0.2532(3) 0.0347(11) Uani 1 1 d . . . . .
H3 H 0.254817 0.504286 0.235955 0.042 Uiso 1 1 calc R . . . .
C3A C 0.3079(3) 0.5846(3) 0.3340(3) 0.0266(10) Uani 1 1 d . . . . .
C4 C 0.3292(3) 0.5506(3) 0.4111(3) 0.0316(10) Uani 1 1 d . . . . .
H4 H 0.319859 0.494839 0.418997 0.038 Uiso 1 1 calc R . . . .
C5 C 0.3643(3) 0.6016(3) 0.4749(3) 0.0306(10) Uani 1 1 d . . . . .
H5 H 0.379160 0.580776 0.527842 0.037 Uiso 1 1 calc R . . . .
C6 C 0.3781(3) 0.6826(3) 0.4629(2) 0.0241(9) Uani 1 1 d . . . . .
H6 H 0.402527 0.715407 0.508561 0.029 Uiso 1 1 calc R . . . .
C7A C 0.3229(3) 0.6687(2) 0.3288(2) 0.0214(9) Uani 1 1 d . . . . .
C8 C 0.1135(3) 0.8241(3) 0.1655(3) 0.0276(10) Uani 1 1 d . . . . .
H8 H 0.106067 0.803409 0.112905 0.033 Uiso 1 1 calc R . . . .
C9 C 0.0415(3) 0.8584(3) 0.1914(3) 0.0283(10) Uani 1 1 d . . . . .
H9 H -0.022259 0.865855 0.161378 0.034 Uiso 1 1 calc R . . . .
C9A C 0.0815(3) 0.8807(2) 0.2725(2) 0.0229(9) Uani 1 1 d . . . . .
C10 C 0.0493(3) 0.9166(2) 0.3331(3) 0.0254(9) Uani 1 1 d . . . . .
H10 H -0.014863 0.933109 0.324590 0.030 Uiso 1 1 calc R . . . .
C11 C 0.1142(3) 0.9274(2) 0.4067(3) 0.0252(9) Uani 1 1 d . . . . .
H11 H 0.094157 0.950975 0.449859 0.030 Uiso 1 1 calc R . . . .
C12 C 0.2081(3) 0.9041(2) 0.4176(2) 0.0209(8) Uani 1 1 d . . . . .
H12 H 0.250478 0.912315 0.468736 0.025 Uiso 1 1 calc R . . . .
C13A C 0.1781(3) 0.8569(2) 0.2899(2) 0.0178(8) Uani 1 1 d . . . . .
C14 C 0.3097(3) 0.7878(3) 0.1315(2) 0.0349(11) Uani 1 1 d . . . . .
H14A H 0.371891 0.764819 0.132414 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.308093 0.844515 0.115450 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.260159 0.758000 0.093142 0.052 Uiso 1 1 calc GR . . . .
C15 C 0.4572(3) 0.9548(2) 0.3501(2) 0.0216(9) Uani 1 1 d . . . . .
H15 H 0.415108 0.992561 0.311777 0.026 Uiso 1 1 calc R . . . .
C16 C 0.4351(3) 0.9464(2) 0.4242(2) 0.0221(9) Uani 1 1 d . . . . .
H16 H 0.385464 0.982528 0.436051 0.027 Uiso 1 1 calc R . . . .
C17 C 0.4714(3) 0.8835(2) 0.4788(2) 0.0204(9) Uani 1 1 d . . . . .
H17 H 0.438892 0.877513 0.522927 0.024 Uiso 1 1 calc R . . . .
C18 C 0.5733(3) 0.8517(2) 0.4992(2) 0.0247(10) Uani 1 1 d . . . . .
H18A H 0.617096 0.896194 0.495285 0.030 Uiso 1 1 calc R . . . .
H18B H 0.590585 0.831743 0.555125 0.030 Uiso 1 1 calc R . . . .
C19 C 0.5849(3) 0.7836(2) 0.4431(2) 0.0240(9) Uani 1 1 d . . . . .
H19A H 0.652142 0.780703 0.441069 0.029 Uiso 1 1 calc R . . . .
H19B H 0.568357 0.731784 0.464405 0.029 Uiso 1 1 calc R . . . .
C20 C 0.5223(3) 0.7959(2) 0.3585(2) 0.0190(8) Uani 1 1 d . . . . .
H20 H 0.513057 0.742484 0.330933 0.023 Uiso 1 1 calc R . . . .
C21 C 0.5626(3) 0.8548(3) 0.3069(2) 0.0256(9) Uani 1 1 d . . . . .
H21A H 0.630018 0.841698 0.311214 0.031 Uiso 1 1 calc R . . . .
H21B H 0.527149 0.849251 0.250077 0.031 Uiso 1 1 calc R . . . .
C22 C 0.5547(3) 0.9404(2) 0.3344(2) 0.0247(9) Uani 1 1 d . . . . .
H22A H 0.564077 0.978384 0.292854 0.030 Uiso 1 1 calc R . . . .
H22B H 0.604931 0.950681 0.384081 0.030 Uiso 1 1 calc R . . . .
B1 B 0.2914(3) 0.7813(3) 0.2193(3) 0.0231(10) Uani 1 1 d . . . . .
H101 H 0.863(3) 0.658(2) 0.259(3) 0.035 Uiso 1 1 d R . . . .
Rh11 Rh 0.88355(2) 0.65546(2) 0.36463(2) 0.01367(11) Uani 1 1 d . . . . .
N101 N 0.8042(2) 0.78530(19) 0.22786(18) 0.0197(7) Uani 1 1 d . . . . .
N102 N 0.8449(2) 0.7768(2) 0.37061(18) 0.0182(7) Uani 1 1 d . . . . .
N103 N 0.7059(2) 0.65650(19) 0.20639(19) 0.0193(8) Uani 1 1 d . . . . .
N104 N 0.7309(2) 0.62415(19) 0.34611(18) 0.0181(7) Uani 1 1 d . . . . .
C13B C 0.7975(3) 0.9025(2) 0.2964(3) 0.0241(9) Uani 1 1 d . . . . .
C13C C 0.6753(3) 0.6296(2) 0.2705(2) 0.0189(8) Uani 1 1 d . . . . .
C17A C 0.8168(3) 0.8186(2) 0.3020(2) 0.0201(8) Uani 1 1 d . . . . .
C17B C 0.5781(3) 0.6077(2) 0.2452(2) 0.0221(9) Uani 1 1 d . . . . .
C102 C 0.7769(3) 0.8485(2) 0.1740(2) 0.0252(10) Uani 1 1 d . . . . .
H102 H 0.762989 0.842589 0.117515 0.030 Uiso 1 1 calc R . . . .
C103 C 0.7723(3) 0.9195(3) 0.2117(3) 0.0307(10) Uani 1 1 d . . . . .
H103 H 0.755686 0.970497 0.187081 0.037 Uiso 1 1 calc R . . . .
C104 C 0.8050(3) 0.9446(3) 0.3673(3) 0.0324(11) Uani 1 1 d . . . . .
H104 H 0.792701 1.000824 0.367189 0.039 Uiso 1 1 calc R . . . .
C105 C 0.8313(3) 0.9010(3) 0.4387(3) 0.0309(10) Uani 1 1 d . . . . .
H105 H 0.835511 0.927813 0.488039 0.037 Uiso 1 1 calc R . . . .
C106 C 0.8512(3) 0.8197(3) 0.4390(2) 0.0231(9) Uani 1 1 d . . . . .
H106 H 0.870153 0.792533 0.488973 0.028 Uiso 1 1 calc R . . . .
C108 C 0.6279(3) 0.6525(2) 0.1411(2) 0.0242(10) Uani 1 1 d . . . . .
H108 H 0.628887 0.668340 0.088418 0.029 Uiso 1 1 calc R . . . .
C109 C 0.5493(3) 0.6232(3) 0.1610(3) 0.0297(10) Uani 1 1 d . . . . .
H109 H 0.488171 0.614837 0.126109 0.036 Uiso 1 1 calc R . . . .
C110 C 0.5354(3) 0.5785(2) 0.3033(3) 0.0258(9) Uani 1 1 d . . . . .
H110 H 0.470953 0.561705 0.289725 0.031 Uiso 1 1 calc R . . . .
C111 C 0.5908(3) 0.5748(2) 0.3816(2) 0.0262(10) Uani 1 1 d . . . . .
H111 H 0.563510 0.556166 0.422716 0.031 Uiso 1 1 calc R . . . .
C112 C 0.6856(3) 0.5979(2) 0.4008(2) 0.0228(9) Uani 1 1 d . . . . .
H112 H 0.720536 0.595106 0.455261 0.027 Uiso 1 1 calc R . . . .
C114 C 0.8361(3) 0.6771(3) 0.1279(2) 0.0291(10) Uani 1 1 d . . . . .
H11A H 0.792346 0.703620 0.082479 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.835976 0.618896 0.118125 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.900320 0.698319 0.133971 0.044 Uiso 1 1 calc GR . . . .
C115 C 0.9533(3) 0.5368(2) 0.3719(2) 0.0197(8) Uani 1 1 d . . . . .
H115 H 0.915855 0.494463 0.336075 0.024 Uiso 1 1 calc R . . . .
C116 C 0.9205(3) 0.5555(2) 0.4394(2) 0.0192(8) Uani 1 1 d . . . . .
H116 H 0.867756 0.521984 0.449648 0.023 Uiso 1 1 calc R . . . .
C117 C 0.9479(3) 0.6247(2) 0.4875(2) 0.0213(9) Uani 1 1 d . . . . .
H117 H 0.907457 0.636353 0.524998 0.026 Uiso 1 1 calc R . . . .
C118 C 1.0485(3) 0.6582(2) 0.5143(2) 0.0237(10) Uani 1 1 d . . . . .
H11D H 1.094597 0.613296 0.521320 0.028 Uiso 1 1 calc R . . . .
H11E H 1.057076 0.685478 0.566666 0.028 Uiso 1 1 calc R . . . .
C119 C 1.0685(3) 0.7183(3) 0.4529(2) 0.0252(9) Uani 1 1 d . . . . .
H11F H 1.047366 0.772685 0.464520 0.030 Uiso 1 1 calc R . . . .
H11G H 1.137740 0.720715 0.458330 0.030 Uiso 1 1 calc R . . . .
C120 C 1.0182(3) 0.6953(2) 0.3671(2) 0.0192(8) Uani 1 1 d . . . . .
H120 H 1.012213 0.744790 0.333166 0.023 Uiso 1 1 calc R . . . .
C121 C 1.0664(3) 0.6302(3) 0.3291(2) 0.0236(9) Uani 1 1 d . . . . .
H12A H 1.037928 0.628973 0.270616 0.028 Uiso 1 1 calc R . . . .
H12B H 1.134673 0.642916 0.338336 0.028 Uiso 1 1 calc R . . . .
C122 C 1.0552(3) 0.5479(2) 0.3647(2) 0.0236(9) Uani 1 1 d . . . . .
H12C H 1.099864 0.543146 0.418336 0.028 Uiso 1 1 calc R . . . .
H12D H 1.070560 0.505086 0.330120 0.028 Uiso 1 1 calc R . . . .
B101 B 0.8029(3) 0.6941(3) 0.2082(2) 0.0192(9) 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 H1 1.75(4) . ?
Rh1 N2 2.110(3) . ?
Rh1 N4 2.219(3) . ?
Rh1 C15 2.207(4) . ?
Rh1 C16 2.090(4) . ?
Rh1 C17 2.147(4) . ?
Rh1 C20 2.053(4) . ?
N1 C2 1.386(5) . ?
N1 C7A 1.379(5) . ?
N1 B1 1.550(6) . ?
N2 C6 1.362(5) . ?
N2 C7A 1.327(5) . ?
N3 C8 1.387(5) . ?
N3 C13A 1.370(5) . ?
N3 B1 1.538(6) . ?
N4 C12 1.350(5) . ?
N4 C13A 1.346(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.353(7) . ?
C3 H3 0.9500 . ?
C3 C3A 1.430(6) . ?
C3A C4 1.406(6) . ?
C3A C7A 1.420(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(6) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.365(6) . ?
C9 H9 0.9500 . ?
C9 C9A 1.422(6) . ?
C9A C10 1.385(6) . ?
C9A C13A 1.419(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(6) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 B1 1.608(6) . ?
C15 H15 1.0000 . ?
C15 C16 1.404(5) . ?
C15 C22 1.532(5) . ?
C16 H16 1.0000 . ?
C16 C17 1.416(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.530(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.526(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.525(5) . ?
C20 H20 1.0000 . ?
C20 C21 1.536(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.513(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
B1 H1 1.21(4) . ?
Rh11 H101 1.77(5) . ?
Rh11 N102 2.100(3) . ?
Rh11 N104 2.227(3) . ?
Rh11 C115 2.205(4) . ?
Rh11 C116 2.087(4) . ?
Rh11 C117 2.151(3) . ?
Rh11 C120 2.060(4) . ?
N101 C17A 1.363(5) . ?
N101 C102 1.391(5) . ?
N101 B101 1.551(6) . ?
N102 C17A 1.344(5) . ?
N102 C106 1.362(5) . ?
N103 C13C 1.369(5) . ?
N103 C108 1.384(5) . ?
N103 B101 1.538(6) . ?
N104 C13C 1.353(5) . ?
N104 C112 1.354(5) . ?
C13B C17A 1.421(6) . ?
C13B C103 1.442(6) . ?
C13B C104 1.389(6) . ?
C13C C17B 1.419(5) . ?
C17B C109 1.431(6) . ?
C17B C110 1.395(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.356(6) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C104 C105 1.397(6) . ?
C105 H105 0.9500 . ?
C105 C106 1.380(6) . ?
C106 H106 0.9500 . ?
C108 H108 0.9500 . ?
C108 C109 1.367(6) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C110 C111 1.389(6) . ?
C111 H111 0.9500 . ?
C111 C112 1.389(6) . ?
C112 H112 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C114 B101 1.607(6) . ?
C115 H115 1.0000 . ?
C115 C116 1.404(5) . ?
C115 C122 1.532(5) . ?
C116 H116 1.0000 . ?
C116 C117 1.414(5) . ?
C117 H117 1.0000 . ?
C117 C118 1.526(6) . ?
C118 H11D 0.9900 . ?
C118 H11E 0.9900 . ?
C118 C119 1.537(5) . ?
C119 H11F 0.9900 . ?
C119 H11G 0.9900 . ?
C119 C120 1.525(5) . ?
C120 H120 1.0000 . ?
C120 C121 1.525(6) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C121 C122 1.523(6) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
B101 H101 1.23(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Rh1 H1 91.9(13) . . ?
N2 Rh1 N4 88.10(12) . . ?
N2 Rh1 C15 168.16(14) . . ?
N2 Rh1 C17 104.46(14) . . ?
N4 Rh1 H1 86.5(14) . . ?
C15 Rh1 H1 92.6(13) . . ?
C15 Rh1 N4 103.12(13) . . ?
C16 Rh1 H1 127.2(13) . . ?
C16 Rh1 N2 140.53(14) . . ?
C16 Rh1 N4 88.85(14) . . ?
C16 Rh1 C15 38.02(15) . . ?
C16 Rh1 C17 39.02(15) . . ?
C17 Rh1 H1 160.5(13) . . ?
C17 Rh1 N4 104.29(13) . . ?
C17 Rh1 C15 69.40(15) . . ?
C20 Rh1 H1 87.2(14) . . ?
C20 Rh1 N2 87.43(14) . . ?
C20 Rh1 N4 172.18(13) . . ?
C20 Rh1 C15 81.83(15) . . ?
C20 Rh1 C16 98.67(16) . . ?
C20 Rh1 C17 83.05(15) . . ?
C2 N1 B1 128.1(4) . . ?
C7A N1 C2 105.1(4) . . ?
C7A N1 B1 126.2(3) . . ?
C6 N2 Rh1 126.0(3) . . ?
C7A N2 Rh1 119.3(3) . . ?
C7A N2 C6 114.5(4) . . ?
C8 N3 B1 127.1(3) . . ?
C13A N3 C8 104.8(3) . . ?
C13A N3 B1 127.6(3) . . ?
C12 N4 Rh1 128.1(3) . . ?
C13A N4 Rh1 116.9(2) . . ?
C13A N4 C12 115.0(3) . . ?
N1 C2 H2 123.6 . . ?
C3 C2 N1 112.7(4) . . ?
C3 C2 H2 123.6 . . ?
C2 C3 H3 126.8 . . ?
C2 C3 C3A 106.5(4) . . ?
C3A C3 H3 126.8 . . ?
C4 C3A C3 137.4(4) . . ?
C4 C3A C7A 117.1(4) . . ?
C7A C3A C3 105.5(4) . . ?
C3A C4 H4 121.4 . . ?
C5 C4 C3A 117.2(4) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
N2 C6 C5 123.8(4) . . ?
N2 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
N1 C7A C3A 110.2(3) . . ?
N2 C7A N1 123.4(4) . . ?
N2 C7A C3A 126.3(4) . . ?
N3 C8 H8 123.6 . . ?
C9 C8 N3 112.7(4) . . ?
C9 C8 H8 123.6 . . ?
C8 C9 H9 127.0 . . ?
C8 C9 C9A 106.0(4) . . ?
C9A C9 H9 127.0 . . ?
C10 C9A C9 136.3(4) . . ?
C10 C9A C13A 117.9(4) . . ?
C13A C9A C9 105.8(3) . . ?
C9A C10 H10 121.1 . . ?
C9A C10 C11 117.7(4) . . ?
C11 C10 H10 121.1 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
N4 C12 C11 123.9(4) . . ?
N4 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
N3 C13A C9A 110.7(3) . . ?
N4 C13A N3 124.1(4) . . ?
N4 C13A C9A 125.0(4) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
B1 C14 H14A 109.5 . . ?
B1 C14 H14B 109.5 . . ?
B1 C14 H14C 109.5 . . ?
Rh1 C15 H15 114.9 . . ?
C16 C15 Rh1 66.4(2) . . ?
C16 C15 H15 114.9 . . ?
C16 C15 C22 125.7(4) . . ?
C22 C15 Rh1 109.4(3) . . ?
C22 C15 H15 114.9 . . ?
Rh1 C16 H16 118.2 . . ?
C15 C16 Rh1 75.5(2) . . ?
C15 C16 H16 118.2 . . ?
C15 C16 C17 123.1(4) . . ?
C17 C16 Rh1 72.7(2) . . ?
C17 C16 H16 118.2 . . ?
Rh1 C17 H17 114.3 . . ?
C16 C17 Rh1 68.3(2) . . ?
C16 C17 H17 114.3 . . ?
C16 C17 C18 125.7(4) . . ?
C18 C17 Rh1 110.8(2) . . ?
C18 C17 H17 114.3 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.5(3) . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C18 111.9(3) . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
Rh1 C20 H20 108.2 . . ?
C19 C20 Rh1 109.2(3) . . ?
C19 C20 H20 108.2 . . ?
C19 C20 C21 114.6(3) . . ?
C21 C20 Rh1 108.3(3) . . ?
C21 C20 H20 108.2 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 C20 110.1(3) . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C15 C22 H22A 109.6 . . ?
C15 C22 H22B 109.6 . . ?
C21 C22 C15 110.5(3) . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
N1 B1 H1 110.6(19) . . ?
N1 B1 C14 112.0(3) . . ?
N3 B1 H1 105(2) . . ?
N3 B1 N1 112.2(3) . . ?
N3 B1 C14 112.4(4) . . ?
C14 B1 H1 105(2) . . ?
N102 Rh11 H101 92.7(13) . . ?
N102 Rh11 N104 87.71(12) . . ?
N102 Rh11 C115 168.23(14) . . ?
N102 Rh11 C117 103.54(14) . . ?
N104 Rh11 H101 87.6(15) . . ?
C115 Rh11 H101 92.1(14) . . ?
C115 Rh11 N104 103.21(13) . . ?
C116 Rh11 H101 127.4(13) . . ?
C116 Rh11 N102 139.62(13) . . ?
C116 Rh11 N104 89.65(14) . . ?
C116 Rh11 C115 38.05(14) . . ?
C116 Rh11 C117 38.94(15) . . ?
C117 Rh11 H101 159.8(15) . . ?
C117 Rh11 N104 104.77(13) . . ?
C117 Rh11 C115 69.72(14) . . ?
C120 Rh11 H101 85.5(15) . . ?
C120 Rh11 N102 87.56(14) . . ?
C120 Rh11 N104 171.49(13) . . ?
C120 Rh11 C115 82.12(15) . . ?
C120 Rh11 C116 98.53(16) . . ?
C120 Rh11 C117 83.23(15) . . ?
C17A N101 C102 105.6(3) . . ?
C17A N101 B101 126.3(3) . . ?
C102 N101 B101 127.2(3) . . ?
C17A N102 Rh11 118.5(3) . . ?
C17A N102 C106 115.6(4) . . ?
C106 N102 Rh11 125.7(3) . . ?
C13C N103 C108 106.0(3) . . ?
C13C N103 B101 127.0(3) . . ?
C108 N103 B101 126.5(3) . . ?
C13C N104 Rh11 116.9(2) . . ?
C13C N104 C112 114.6(3) . . ?
C112 N104 Rh11 128.4(3) . . ?
C17A C13B C103 104.8(4) . . ?
C104 C13B C17A 117.6(4) . . ?
C104 C13B C103 137.6(4) . . ?
N103 C13C C17B 109.8(3) . . ?
N104 C13C N103 124.4(4) . . ?
N104 C13C C17B 125.8(3) . . ?
N101 C17A C13B 110.9(3) . . ?
N102 C17A N101 123.9(4) . . ?
N102 C17A C13B 125.2(4) . . ?
C13C C17B C109 106.1(3) . . ?
C110 C17B C13C 117.5(4) . . ?
C110 C17B C109 136.4(4) . . ?
N101 C102 H102 124.0 . . ?
C103 C102 N101 112.1(4) . . ?
C103 C102 H102 124.0 . . ?
C13B C103 H103 126.7 . . ?
C102 C103 C13B 106.6(4) . . ?
C102 C103 H103 126.7 . . ?
C13B C104 H104 121.3 . . ?
C13B C104 C105 117.3(4) . . ?
C105 C104 H104 121.3 . . ?
C104 C105 H105 119.3 . . ?
C106 C105 C104 121.4(4) . . ?
C106 C105 H105 119.3 . . ?
N102 C106 C105 122.7(4) . . ?
N102 C106 H106 118.7 . . ?
C105 C106 H106 118.7 . . ?
N103 C108 H108 123.9 . . ?
C109 C108 N103 112.2(4) . . ?
C109 C108 H108 123.9 . . ?
C17B C109 H109 127.1 . . ?
C108 C109 C17B 105.8(4) . . ?
C108 C109 H109 127.1 . . ?
C17B C110 H110 121.3 . . ?
C111 C110 C17B 117.4(4) . . ?
C111 C110 H110 121.3 . . ?
C110 C111 H111 119.5 . . ?
C110 C111 C112 121.1(4) . . ?
C112 C111 H111 119.5 . . ?
N104 C112 C111 123.6(4) . . ?
N104 C112 H112 118.2 . . ?
C111 C112 H112 118.2 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
B101 C114 H11A 109.5 . . ?
B101 C114 H11B 109.5 . . ?
B101 C114 H11C 109.5 . . ?
Rh11 C115 H115 114.9 . . ?
C116 C115 Rh11 66.4(2) . . ?
C116 C115 H115 114.9 . . ?
C116 C115 C122 125.6(4) . . ?
C122 C115 Rh11 109.3(3) . . ?
C122 C115 H115 114.9 . . ?
Rh11 C116 H116 117.6 . . ?
C115 C116 Rh11 75.6(2) . . ?
C115 C116 H116 117.6 . . ?
C115 C116 C117 124.2(4) . . ?
C117 C116 Rh11 73.0(2) . . ?
C117 C116 H116 117.6 . . ?
Rh11 C117 H117 114.3 . . ?
C116 C117 Rh11 68.1(2) . . ?
C116 C117 H117 114.3 . . ?
C116 C117 C118 125.5(4) . . ?
C118 C117 Rh11 110.9(2) . . ?
C118 C117 H117 114.3 . . ?
C117 C118 H11D 109.4 . . ?
C117 C118 H11E 109.4 . . ?
C117 C118 C119 111.3(3) . . ?
H11D C118 H11E 108.0 . . ?
C119 C118 H11D 109.4 . . ?
C119 C118 H11E 109.4 . . ?
C118 C119 H11F 109.2 . . ?
C118 C119 H11G 109.2 . . ?
H11F C119 H11G 107.9 . . ?
C120 C119 C118 112.2(3) . . ?
C120 C119 H11F 109.2 . . ?
C120 C119 H11G 109.2 . . ?
Rh11 C120 H120 108.1 . . ?
C119 C120 Rh11 108.7(3) . . ?
C119 C120 H120 108.1 . . ?
C121 C120 Rh11 107.7(3) . . ?
C121 C120 C119 115.8(3) . . ?
C121 C120 H120 108.1 . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
H12A C121 H12B 108.1 . . ?
C122 C121 C120 110.7(3) . . ?
C122 C121 H12A 109.5 . . ?
C122 C121 H12B 109.5 . . ?
C115 C122 H12C 109.6 . . ?
C115 C122 H12D 109.6 . . ?
C121 C122 C115 110.2(3) . . ?
C121 C122 H12C 109.6 . . ?
C121 C122 H12D 109.6 . . ?
H12C C122 H12D 108.1 . . ?
N101 B101 H101 110(2) . . ?
N101 B101 C114 111.8(3) . . ?
N103 B101 H101 108(2) . . ?
N103 B101 N101 111.1(3) . . ?
N103 B101 C114 112.9(3) . . ?
C114 B101 H101 103(2) . . ?

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 N2 C6 C5 -172.7(3) . . . . ?
Rh1 N2 C7A N1 -6.1(5) . . . . ?
Rh1 N2 C7A C3A 171.5(3) . . . . ?
Rh1 N4 C12 C11 175.4(3) . . . . ?
Rh1 N4 C13A N3 2.1(5) . . . . ?
Rh1 N4 C13A C9A -173.7(3) . . . . ?
Rh1 C15 C16 C17 57.7(3) . . . . ?
Rh1 C15 C22 C21 18.9(4) . . . . ?
Rh1 C16 C17 C18 100.6(4) . . . . ?
Rh1 C17 C18 C19 -11.8(4) . . . . ?
Rh1 C20 C21 C22 48.7(4) . . . . ?
N1 C2 C3 C3A 0.2(5) . . . . ?
N3 C8 C9 C9A -0.3(5) . . . . ?
C2 N1 C7A N2 177.9(4) . . . . ?
C2 N1 C7A C3A -0.1(4) . . . . ?
C2 N1 B1 N3 90.1(4) . . . . ?
C2 N1 B1 C14 -37.3(5) . . . . ?
C2 C3 C3A C4 178.9(5) . . . . ?
C2 C3 C3A C7A -0.2(5) . . . . ?
C3 C3A C4 C5 179.9(5) . . . . ?
C3 C3A C7A N1 0.2(4) . . . . ?
C3 C3A C7A N2 -177.7(4) . . . . ?
C3A C4 C5 C6 -0.3(6) . . . . ?
C4 C3A C7A N1 -179.1(4) . . . . ?
C4 C3A C7A N2 3.0(6) . . . . ?
C4 C5 C6 N2 0.1(7) . . . . ?
C6 N2 C7A N1 179.3(4) . . . . ?
C6 N2 C7A C3A -3.1(6) . . . . ?
C7A N1 C2 C3 -0.1(5) . . . . ?
C7A N1 B1 N3 -80.1(5) . . . . ?
C7A N1 B1 C14 152.5(4) . . . . ?
C7A N2 C6 C5 1.5(6) . . . . ?
C7A C3A C4 C5 -1.1(6) . . . . ?
C8 N3 C13A N4 -177.1(4) . . . . ?
C8 N3 C13A C9A -0.8(4) . . . . ?
C8 N3 B1 N1 -90.1(5) . . . . ?
C8 N3 B1 C14 37.2(6) . . . . ?
C8 C9 C9A C10 -179.3(5) . . . . ?
C8 C9 C9A C13A -0.2(5) . . . . ?
C9 C9A C10 C11 179.6(5) . . . . ?
C9 C9A C13A N3 0.6(4) . . . . ?
C9 C9A C13A N4 176.9(4) . . . . ?
C9A C10 C11 C12 1.1(6) . . . . ?
C10 C9A C13A N3 179.9(4) . . . . ?
C10 C9A C13A N4 -3.8(6) . . . . ?
C10 C11 C12 N4 0.1(6) . . . . ?
C12 N4 C13A N3 -179.4(4) . . . . ?
C12 N4 C13A C9A 4.9(6) . . . . ?
C13A N3 C8 C9 0.6(5) . . . . ?
C13A N3 B1 N1 81.1(5) . . . . ?
C13A N3 B1 C14 -151.7(4) . . . . ?
C13A N4 C12 C11 -3.0(6) . . . . ?
C13A C9A C10 C11 0.6(6) . . . . ?
C15 C16 C17 Rh1 -59.0(3) . . . . ?
C15 C16 C17 C18 41.6(6) . . . . ?
C16 C15 C22 C21 93.3(5) . . . . ?
C16 C17 C18 C19 -89.4(5) . . . . ?
C17 C18 C19 C20 34.3(5) . . . . ?
C18 C19 C20 Rh1 -40.9(4) . . . . ?
C18 C19 C20 C21 80.7(4) . . . . ?
C19 C20 C21 C22 -73.5(4) . . . . ?
C20 C21 C22 C15 -43.9(4) . . . . ?
C22 C15 C16 Rh1 -97.6(4) . . . . ?
C22 C15 C16 C17 -39.9(6) . . . . ?
B1 N1 C2 C3 -171.9(4) . . . . ?
B1 N1 C7A N2 -10.1(6) . . . . ?
B1 N1 C7A C3A 171.9(4) . . . . ?
B1 N3 C8 C9 173.4(4) . . . . ?
B1 N3 C13A N4 10.2(6) . . . . ?
B1 N3 C13A C9A -173.5(4) . . . . ?
Rh11 N102 C17A N101 5.7(5) . . . . ?
Rh11 N102 C17A C13B -173.4(3) . . . . ?
Rh11 N102 C106 C105 175.0(3) . . . . ?
Rh11 N104 C13C N103 -3.2(5) . . . . ?
Rh11 N104 C13C C17B 175.8(3) . . . . ?
Rh11 N104 C112 C111 -175.5(3) . . . . ?
Rh11 C115 C116 C117 -57.3(3) . . . . ?
Rh11 C115 C122 C121 -18.0(4) . . . . ?
Rh11 C116 C117 C118 -100.7(3) . . . . ?
Rh11 C117 C118 C119 11.6(4) . . . . ?
Rh11 C120 C121 C122 -48.9(4) . . . . ?
N101 C102 C103 C13B -0.5(5) . . . . ?
N103 C13C C17B C109 -0.5(4) . . . . ?
N103 C13C C17B C110 179.7(3) . . . . ?
N103 C108 C109 C17B 0.5(5) . . . . ?
N104 C13C C17B C109 -179.6(4) . . . . ?
N104 C13C C17B C110 0.6(6) . . . . ?
C13B C104 C105 C106 1.5(6) . . . . ?
C13C N103 C108 C109 -0.8(5) . . . . ?
C13C N103 B101 N101 -83.2(4) . . . . ?
C13C N103 B101 C114 150.3(4) . . . . ?
C13C N104 C112 C111 2.7(5) . . . . ?
C13C C17B C109 C108 0.0(5) . . . . ?
C13C C17B C110 C111 1.4(5) . . . . ?
C17A N101 C102 C103 0.2(5) . . . . ?
C17A N101 B101 N103 80.2(5) . . . . ?
C17A N101 B101 C114 -152.6(4) . . . . ?
C17A N102 C106 C105 -0.7(6) . . . . ?
C17A C13B C103 C102 0.6(4) . . . . ?
C17A C13B C104 C105 0.2(6) . . . . ?
C17B C110 C111 C112 -1.3(6) . . . . ?
C102 N101 C17A N102 -179.1(4) . . . . ?
C102 N101 C17A C13B 0.2(4) . . . . ?
C102 N101 B101 N103 -87.6(4) . . . . ?
C102 N101 B101 C114 39.5(5) . . . . ?
C103 C13B C17A N101 -0.4(4) . . . . ?
C103 C13B C17A N102 178.8(4) . . . . ?
C103 C13B C104 C105 178.6(4) . . . . ?
C104 C13B C17A N101 178.4(4) . . . . ?
C104 C13B C17A N102 -2.4(6) . . . . ?
C104 C13B C103 C102 -177.9(5) . . . . ?
C104 C105 C106 N102 -1.3(6) . . . . ?
C106 N102 C17A N101 -178.3(4) . . . . ?
C106 N102 C17A C13B 2.5(6) . . . . ?
C108 N103 C13C N104 179.9(4) . . . . ?
C108 N103 C13C C17B 0.8(4) . . . . ?
C108 N103 B101 N101 87.9(4) . . . . ?
C108 N103 B101 C114 -38.6(5) . . . . ?
C109 C17B C110 C111 -178.4(4) . . . . ?
C110 C17B C109 C108 179.8(5) . . . . ?
C110 C111 C112 N104 -0.9(6) . . . . ?
C112 N104 C13C N103 178.5(4) . . . . ?
C112 N104 C13C C17B -2.5(6) . . . . ?
C115 C116 C117 Rh11 58.4(3) . . . . ?
C115 C116 C117 C118 -42.3(6) . . . . ?
C116 C115 C122 C121 -92.2(4) . . . . ?
C116 C117 C118 C119 89.0(5) . . . . ?
C117 C118 C119 C120 -34.4(5) . . . . ?
C118 C119 C120 Rh11 41.0(4) . . . . ?
C118 C119 C120 C121 -80.4(4) . . . . ?
C119 C120 C121 C122 73.0(4) . . . . ?
C120 C121 C122 C115 43.8(4) . . . . ?
C122 C115 C116 Rh11 97.5(4) . . . . ?
C122 C115 C116 C117 40.2(6) . . . . ?
B101 N101 C17A N102 11.0(6) . . . . ?
B101 N101 C17A C13B -169.8(3) . . . . ?
B101 N101 C102 C103 170.0(4) . . . . ?
B101 N103 C13C N104 -7.5(6) . . . . ?
B101 N103 C13C C17B 173.3(4) . . . . ?
B101 N103 C108 C109 -173.4(4) . . . . ?

_olex2_date_sample_data_collection 2018-02-09
_olex2_date_sample_submission    2018-01-12
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id NC19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.272
_oxdiff_exptl_absorpt_empirical_full_min 0.695
_vrf_PLAT113_2018ncs0036w        
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space Group P21/c Check:
RESPONSE: ADDSYM suggests a Z'=1, half size cell.  This has been checked but the 
 ADP ellipsoids are badly distorted.  The structure is likely modulated and 
 this is the supercell solution
;
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1847350'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2016-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H22 B N4 Rh'
_chemical_formula_sum            'C22 H22 B N4 Rh'
_chemical_formula_weight         456.15
_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'
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           15
_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                   22.5002(3)
_cell_length_b                   10.5702(2)
_cell_length_c                   15.9172(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.7480(10)
_cell_angle_gamma                90
_cell_volume                     3777.52(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9659
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.1512
_exptl_absorpt_correction_T_min  0.1096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0568 before and 0.0307 after correction.
The Ratio of minimum to maximum transmission is 0.7249.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32574
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         1.814
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4129
_reflns_number_total             4364
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_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, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+6.6294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0544
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H) groups, All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.44693(2) 0.76493(2) 0.06778(2) 0.01423(5) Uani 1 1 d . . . . .
B1 B 0.39182(8) 0.96062(17) 0.16509(11) 0.0164(3) Uani 1 1 d . . . . .
H1 H 0.4337(9) 0.911(2) 0.1376(12) 0.025 Uiso 1 1 d R . . . .
N1 N 0.34563(6) 0.98648(12) 0.08979(8) 0.0167(3) Uani 1 1 d . . . . .
N2 N 0.36413(6) 0.80564(13) 0.00300(8) 0.0167(3) Uani 1 1 d . . . . .
N3 N 0.36376(6) 0.86135(13) 0.22312(8) 0.0167(3) Uani 1 1 d . . . . .
N4 N 0.40061(6) 0.66769(13) 0.16722(8) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.33190(7) 0.90745(15) 0.02371(9) 0.0163(3) Uani 1 1 d . . . . .
C2 C 0.30112(7) 1.07712(15) 0.08735(10) 0.0197(3) Uani 1 1 d . . . . .
H2 H 0.2994 1.1442 0.1268 0.024 Uiso 1 1 calc R . . . .
C3 C 0.25997(7) 1.05865(16) 0.02142(10) 0.0210(3) Uani 1 1 d . . . . .
H3 H 0.2259 1.1093 0.0069 0.025 Uiso 1 1 calc R . . . .
C4 C 0.27842(7) 0.94797(15) -0.02123(10) 0.0183(3) Uani 1 1 d . . . . .
C5 C 0.25677(7) 0.87651(16) -0.08986(10) 0.0208(3) Uani 1 1 d . . . . .
H5 H 0.2211 0.8995 -0.1214 0.025 Uiso 1 1 calc R . . . .
C6 C 0.28911(8) 0.77019(16) -0.11072(11) 0.0212(3) Uani 1 1 d . . . . .
H6 H 0.2754 0.7186 -0.1569 0.025 Uiso 1 1 calc R . . . .
C7 C 0.34170(8) 0.73915(15) -0.06405(11) 0.0195(3) Uani 1 1 d . . . . .
H7 H 0.3630 0.6667 -0.0805 0.023 Uiso 1 1 calc R . . . .
C8 C 0.36775(7) 0.73280(15) 0.21998(10) 0.0162(3) Uani 1 1 d . . . . .
C9 C 0.32569(7) 0.88847(16) 0.28550(10) 0.0198(3) Uani 1 1 d . . . . .
H9 H 0.3150 0.9718 0.3010 0.024 Uiso 1 1 calc R . . . .
C10 C 0.30527(7) 0.78154(16) 0.32214(10) 0.0196(3) Uani 1 1 d . . . . .
H10 H 0.2786 0.7772 0.3659 0.024 Uiso 1 1 calc R . . . .
C11 C 0.33214(7) 0.67743(16) 0.28157(9) 0.0178(3) Uani 1 1 d . . . . .
C12 C 0.33258(7) 0.54635(16) 0.28931(10) 0.0209(3) Uani 1 1 d . . . . .
H12 H 0.3100 0.5049 0.3295 0.025 Uiso 1 1 calc R . . . .
C13 C 0.36739(8) 0.47816(16) 0.23608(10) 0.0221(3) Uani 1 1 d . . . . .
H13 H 0.3691 0.3885 0.2401 0.026 Uiso 1 1 calc R . . . .
C14 C 0.39978(7) 0.54090(15) 0.17686(10) 0.0194(3) Uani 1 1 d . . . . .
H14 H 0.4227 0.4912 0.1411 0.023 Uiso 1 1 calc R . . . .
C15 C 0.41176(7) 1.08611(15) 0.21639(10) 0.0206(3) Uani 1 1 d . . . . .
H15A H 0.3765 1.1275 0.2369 0.031 Uiso 1 1 calc GR . . . .
H15B H 0.4317 1.1441 0.1792 0.031 Uiso 1 1 calc GR . . . .
H15C H 0.4392 1.0633 0.2643 0.031 Uiso 1 1 calc GR . . . .
C16 C 0.52853(7) 0.66667(16) 0.10316(10) 0.0194(3) Uani 1 1 d . . . . .
H16 H 0.5329 0.6066 0.1517 0.023 Uiso 1 1 calc R . . . .
C17 C 0.53810(7) 0.79634(17) 0.11122(10) 0.0207(3) Uani 1 1 d . . . . .
H17 H 0.5501 0.8382 0.1660 0.025 Uiso 1 1 calc R . . . .
C18 C 0.55856(7) 0.84258(16) 0.02619(11) 0.0215(3) Uani 1 1 d . . . . .
H18 H 0.5786 0.9269 0.0251 0.026 Uiso 1 1 calc R . . . .
C19 C 0.49922(7) 0.82726(16) -0.02692(10) 0.0198(3) Uani 1 1 d . . . . .
H19 H 0.4849 0.8892 -0.0712 0.024 Uiso 1 1 calc R . . . .
C20 C 0.49015(7) 0.69367(16) -0.03490(10) 0.0186(3) Uani 1 1 d . . . . .
H20 H 0.4684 0.6538 -0.0850 0.022 Uiso 1 1 calc R . . . .
C21 C 0.54411(7) 0.63157(15) 0.01336(10) 0.0185(3) Uani 1 1 d . . . . .
H21 H 0.5519 0.5404 0.0016 0.022 Uiso 1 1 calc R . . . .
C22 C 0.59421(8) 0.72641(16) -0.00143(11) 0.0208(3) Uani 1 1 d . . . . .
H22A H 0.6040 0.7307 -0.0611 0.025 Uiso 1 1 calc R . . . .
H22B H 0.6307 0.7109 0.0354 0.025 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 H1 1.93(2) . ?
Rh1 N2 2.1139(13) . ?
Rh1 N4 2.2054(13) . ?
Rh1 C16 2.1521(15) . ?
Rh1 C17 2.1472(16) . ?
Rh1 C19 2.0790(15) . ?
Rh1 C20 2.0957(15) . ?
B1 H1 1.19(2) . ?
B1 N1 1.558(2) . ?
B1 N3 1.559(2) . ?
B1 C15 1.606(2) . ?
N1 C1 1.363(2) . ?
N1 C2 1.385(2) . ?
N2 C1 1.351(2) . ?
N2 C7 1.348(2) . ?
N3 C8 1.3629(19) . ?
N3 C9 1.3830(19) . ?
N4 C8 1.344(2) . ?
N4 C14 1.349(2) . ?
C1 C4 1.425(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.428(2) . ?
C4 C5 1.390(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(2) . ?
C7 H7 0.9500 . ?
C8 C11 1.431(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.365(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.430(2) . ?
C11 C12 1.391(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(2) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.392(3) . ?
C16 C21 1.539(2) . ?
C17 H17 1.0000 . ?
C17 C18 1.538(2) . ?
C18 H18 1.0000 . ?
C18 C19 1.541(2) . ?
C18 C22 1.546(2) . ?
C19 H19 1.0000 . ?
C19 C20 1.431(2) . ?
C20 H20 1.0000 . ?
C20 C21 1.540(2) . ?
C21 H21 1.0000 . ?
C21 C22 1.538(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Rh1 H1 87.4(6) . . ?
N2 Rh1 N4 90.12(5) . . ?
N2 Rh1 C16 159.31(6) . . ?
N2 Rh1 C17 156.72(6) . . ?
N4 Rh1 H1 82.0(6) . . ?
C16 Rh1 H1 113.3(6) . . ?
C16 Rh1 N4 91.28(5) . . ?
C17 Rh1 H1 82.6(6) . . ?
C17 Rh1 N4 109.11(6) . . ?
C17 Rh1 C16 37.79(7) . . ?
C19 Rh1 H1 106.3(6) . . ?
C19 Rh1 N2 95.99(6) . . ?
C19 Rh1 N4 169.88(6) . . ?
C19 Rh1 C16 80.16(6) . . ?
C19 Rh1 C17 67.08(6) . . ?
C19 Rh1 C20 40.10(7) . . ?
C20 Rh1 H1 146.2(6) . . ?
C20 Rh1 N2 97.57(6) . . ?
C20 Rh1 N4 131.10(6) . . ?
C20 Rh1 C16 66.38(6) . . ?
C20 Rh1 C17 79.90(6) . . ?
N1 B1 H1 107.4(10) . . ?
N1 B1 N3 107.35(12) . . ?
N1 B1 C15 113.35(13) . . ?
N3 B1 H1 106.3(10) . . ?
N3 B1 C15 111.43(12) . . ?
C15 B1 H1 110.7(10) . . ?
C1 N1 B1 126.32(13) . . ?
C1 N1 C2 105.99(13) . . ?
C2 N1 B1 125.99(13) . . ?
C1 N2 Rh1 120.89(10) . . ?
C7 N2 Rh1 123.54(11) . . ?
C7 N2 C1 115.43(14) . . ?
C8 N3 B1 128.26(13) . . ?
C8 N3 C9 106.16(13) . . ?
C9 N3 B1 125.44(13) . . ?
C8 N4 Rh1 120.98(10) . . ?
C8 N4 C14 115.17(14) . . ?
C14 N4 Rh1 123.73(11) . . ?
N1 C1 C4 110.15(14) . . ?
N2 C1 N1 125.35(14) . . ?
N2 C1 C4 124.50(14) . . ?
N1 C2 H2 124.0 . . ?
C3 C2 N1 112.02(14) . . ?
C3 C2 H2 124.0 . . ?
C2 C3 H3 126.9 . . ?
C2 C3 C4 106.17(14) . . ?
C4 C3 H3 126.9 . . ?
C1 C4 C3 105.66(14) . . ?
C5 C4 C1 118.18(15) . . ?
C5 C4 C3 136.15(15) . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C6 117.70(15) . . ?
C6 C5 H5 121.2 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.13(15) . . ?
C7 C6 H6 119.9 . . ?
N2 C7 C6 124.05(15) . . ?
N2 C7 H7 118.0 . . ?
C6 C7 H7 118.0 . . ?
N3 C8 C11 109.96(14) . . ?
N4 C8 N3 125.01(14) . . ?
N4 C8 C11 125.03(14) . . ?
N3 C9 H9 123.9 . . ?
C10 C9 N3 112.13(15) . . ?
C10 C9 H9 123.9 . . ?
C9 C10 H10 126.9 . . ?
C9 C10 C11 106.27(14) . . ?
C11 C10 H10 126.9 . . ?
C10 C11 C8 105.47(14) . . ?
C12 C11 C8 117.84(15) . . ?
C12 C11 C10 136.67(15) . . ?
C11 C12 H12 121.2 . . ?
C11 C12 C13 117.57(15) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.28(15) . . ?
C14 C13 H13 119.9 . . ?
N4 C14 C13 124.08(15) . . ?
N4 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
B1 C15 H15A 109.5 . . ?
B1 C15 H15B 109.5 . . ?
B1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Rh1 C16 H16 123.2 . . ?
C17 C16 Rh1 70.92(9) . . ?
C17 C16 H16 123.2 . . ?
C17 C16 C21 106.24(13) . . ?
C21 C16 Rh1 96.63(10) . . ?
C21 C16 H16 123.2 . . ?
Rh1 C17 H17 123.2 . . ?
C16 C17 Rh1 71.30(9) . . ?
C16 C17 H17 123.2 . . ?
C16 C17 C18 106.58(13) . . ?
C18 C17 Rh1 95.76(10) . . ?
C18 C17 H17 123.2 . . ?
C17 C18 H18 117.4 . . ?
C17 C18 C19 98.68(12) . . ?
C17 C18 C22 100.87(13) . . ?
C19 C18 H18 117.4 . . ?
C19 C18 C22 101.97(13) . . ?
C22 C18 H18 117.4 . . ?
Rh1 C19 H19 123.1 . . ?
C18 C19 Rh1 98.43(10) . . ?
C18 C19 H19 123.1 . . ?
C20 C19 Rh1 70.58(8) . . ?
C20 C19 C18 105.42(13) . . ?
C20 C19 H19 123.1 . . ?
Rh1 C20 H20 123.1 . . ?
C19 C20 Rh1 69.32(8) . . ?
C19 C20 H20 123.1 . . ?
C19 C20 C21 105.83(13) . . ?
C21 C20 Rh1 98.91(10) . . ?
C21 C20 H20 123.1 . . ?
C16 C21 C20 98.08(12) . . ?
C16 C21 H21 117.4 . . ?
C20 C21 H21 117.4 . . ?
C22 C21 C16 101.47(13) . . ?
C22 C21 C20 101.98(13) . . ?
C22 C21 H21 117.4 . . ?
C18 C22 H22A 112.9 . . ?
C18 C22 H22B 112.9 . . ?
C21 C22 C18 94.30(12) . . ?
C21 C22 H22A 112.9 . . ?
C21 C22 H22B 112.9 . . ?
H22A C22 H22B 110.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 N2 C1 N1 -5.4(2) . . . . ?
Rh1 N2 C1 C4 174.27(11) . . . . ?
Rh1 N2 C7 C6 -175.52(13) . . . . ?
Rh1 N4 C8 N3 -6.0(2) . . . . ?
Rh1 N4 C8 C11 174.45(12) . . . . ?
Rh1 N4 C14 C13 -175.62(12) . . . . ?
Rh1 C16 C17 C18 -90.56(11) . . . . ?
Rh1 C16 C21 C20 0.45(12) . . . . ?
Rh1 C16 C21 C22 104.50(11) . . . . ?
Rh1 C17 C18 C19 -1.93(12) . . . . ?
Rh1 C17 C18 C22 -105.99(11) . . . . ?
Rh1 C19 C20 C21 -93.73(10) . . . . ?
Rh1 C20 C21 C16 -0.46(12) . . . . ?
Rh1 C20 C21 C22 -104.08(11) . . . . ?
B1 N1 C1 N2 -14.4(2) . . . . ?
B1 N1 C1 C4 165.88(14) . . . . ?
B1 N1 C2 C3 -166.38(14) . . . . ?
B1 N3 C8 N4 4.1(3) . . . . ?
B1 N3 C8 C11 -176.32(14) . . . . ?
B1 N3 C9 C10 175.98(14) . . . . ?
N1 B1 N3 C8 90.32(18) . . . . ?
N1 B1 N3 C9 -84.82(17) . . . . ?
N1 C1 C4 C3 0.34(17) . . . . ?
N1 C1 C4 C5 -178.53(14) . . . . ?
N1 C2 C3 C4 0.76(18) . . . . ?
N2 C1 C4 C3 -179.35(14) . . . . ?
N2 C1 C4 C5 1.8(2) . . . . ?
N3 B1 N1 C1 -73.99(18) . . . . ?
N3 B1 N1 C2 89.04(17) . . . . ?
N3 C8 C11 C10 0.74(18) . . . . ?
N3 C8 C11 C12 -177.78(14) . . . . ?
N3 C9 C10 C11 0.52(19) . . . . ?
N4 C8 C11 C10 -179.68(15) . . . . ?
N4 C8 C11 C12 1.8(2) . . . . ?
C1 N1 C2 C3 -0.54(18) . . . . ?
C1 N2 C7 C6 0.2(2) . . . . ?
C1 C4 C5 C6 -0.5(2) . . . . ?
C2 N1 C1 N2 179.79(14) . . . . ?
C2 N1 C1 C4 0.10(17) . . . . ?
C2 C3 C4 C1 -0.65(17) . . . . ?
C2 C3 C4 C5 177.92(18) . . . . ?
C3 C4 C5 C6 -178.96(17) . . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
C5 C6 C7 N2 1.0(3) . . . . ?
C7 N2 C1 N1 178.78(14) . . . . ?
C7 N2 C1 C4 -1.6(2) . . . . ?
C8 N3 C9 C10 -0.06(19) . . . . ?
C8 N4 C14 C13 0.5(2) . . . . ?
C8 C11 C12 C13 -0.4(2) . . . . ?
C9 N3 C8 N4 179.98(15) . . . . ?
C9 N3 C8 C11 -0.44(18) . . . . ?
C9 C10 C11 C8 -0.74(18) . . . . ?
C9 C10 C11 C12 177.35(19) . . . . ?
C10 C11 C12 C13 -178.36(18) . . . . ?
C11 C12 C13 C14 -0.7(2) . . . . ?
C12 C13 C14 N4 0.7(3) . . . . ?
C14 N4 C8 N3 177.74(15) . . . . ?
C14 N4 C8 C11 -1.8(2) . . . . ?
C15 B1 N1 C1 162.52(14) . . . . ?
C15 B1 N1 C2 -34.5(2) . . . . ?
C15 B1 N3 C8 -145.02(15) . . . . ?
C15 B1 N3 C9 39.8(2) . . . . ?
C16 C17 C18 C19 70.24(15) . . . . ?
C16 C17 C18 C22 -33.82(16) . . . . ?
C16 C21 C22 C18 -50.30(14) . . . . ?
C17 C16 C21 C20 -71.56(15) . . . . ?
C17 C16 C21 C22 32.49(16) . . . . ?
C17 C18 C19 Rh1 2.00(12) . . . . ?
C17 C18 C19 C20 -70.07(14) . . . . ?
C17 C18 C22 C21 50.67(14) . . . . ?
C18 C19 C20 Rh1 93.67(11) . . . . ?
C18 C19 C20 C21 -0.06(15) . . . . ?
C19 C18 C22 C21 -50.74(14) . . . . ?
C19 C20 C21 C16 70.45(14) . . . . ?
C19 C20 C21 C22 -33.16(15) . . . . ?
C20 C21 C22 C18 50.63(14) . . . . ?
C21 C16 C17 Rh1 91.52(11) . . . . ?
C21 C16 C17 C18 0.96(16) . . . . ?
C22 C18 C19 Rh1 105.14(11) . . . . ?
C22 C18 C19 C20 33.07(15) . . . . ?

_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_LiNCMe2MeBai
_database_code_depnum_ccdc_archive 'CCDC 1847347'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2017-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H20 B Li N6'
_chemical_formula_sum            'C19 H20 B Li N6'
_chemical_formula_weight         350.16
_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'
Li Li -0.0003 0.0001 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.3408(4)
_cell_length_b                   15.0529(6)
_cell_length_c                   15.1212(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.024(2)
_cell_angle_gamma                90
_cell_volume                     1893.84(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7240
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17411
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.911
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3687
_reflns_number_total             4351
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex suite'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+0.6008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0984
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H) groups, All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_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
Li1 Li 0.0798(2) 0.86952(13) 0.35277(12) 0.0214(4) Uani 1 1 d . . . . .
N1 N 0.14461(11) 0.68510(6) 0.46424(6) 0.0176(2) Uani 1 1 d . . . . .
N2 N 0.23377(11) 0.83732(6) 0.46055(6) 0.0178(2) Uani 1 1 d . . . . .
N3 N -0.10475(11) 0.66837(6) 0.35504(6) 0.01600(19) Uani 1 1 d . . . . .
N4 N -0.15525(11) 0.82578(6) 0.35706(6) 0.0186(2) Uani 1 1 d . . . . .
N5 N 0.06827(13) 1.00764(7) 0.37450(7) 0.0275(2) Uani 1 1 d . . . . .
N6 N 0.13946(12) 0.87718(6) 0.22128(6) 0.0244(2) Uani 1 1 d . . . . .
B1 B 0.08299(14) 0.67005(8) 0.36491(8) 0.0161(2) Uani 1 1 d . . . . .
H1 H 0.1255(16) 0.7305(9) 0.3267(8) 0.024 Uiso 1 1 d R . . . .
C1 C 0.15606(14) 0.57917(8) 0.32813(8) 0.0225(2) Uani 1 1 d . . . . .
H1A H 0.1160 0.5286 0.3610 0.034 Uiso 1 1 calc GR . . . .
H1B H 0.2736 0.5810 0.3361 0.034 Uiso 1 1 calc GR . . . .
H1C H 0.1229 0.5727 0.2650 0.034 Uiso 1 1 calc GR . . . .
C2 C 0.22469(12) 0.75763(7) 0.49993(7) 0.0163(2) Uani 1 1 d . . . . .
C3 C 0.15888(14) 0.61993(8) 0.52849(8) 0.0236(3) Uani 1 1 d . . . . .
H3 H 0.1135 0.5623 0.5214 0.028 Uiso 1 1 calc R . . . .
C4 C 0.24565(15) 0.64772(8) 0.60350(8) 0.0254(3) Uani 1 1 d . . . . .
H4 H 0.2696 0.6144 0.6561 0.031 Uiso 1 1 calc R . . . .
C5 C 0.29277(13) 0.73671(8) 0.58667(7) 0.0196(2) Uani 1 1 d . . . . .
C6 C 0.38434(14) 0.80197(8) 0.63206(7) 0.0217(2) Uani 1 1 d . . . . .
H6 H 0.4343 0.7911 0.6895 0.026 Uiso 1 1 calc R . . . .
C7 C 0.39982(14) 0.88304(8) 0.59045(7) 0.0227(2) Uani 1 1 d . . . . .
H7 H 0.4635 0.9286 0.6187 0.027 Uiso 1 1 calc R . . . .
C8 C 0.32193(14) 0.89799(7) 0.50699(7) 0.0214(2) Uani 1 1 d . . . . .
H8 H 0.3322 0.9551 0.4814 0.026 Uiso 1 1 calc R . . . .
C9 C -0.20447(13) 0.74082(7) 0.34943(7) 0.0164(2) Uani 1 1 d . . . . .
C10 C -0.20232(13) 0.59503(7) 0.33939(7) 0.0188(2) Uani 1 1 d . . . . .
H10 H -0.1639 0.5357 0.3384 0.023 Uiso 1 1 calc R . . . .
C11 C -0.36077(13) 0.61798(8) 0.32542(7) 0.0209(2) Uani 1 1 d . . . . .
H11 H -0.4491 0.5788 0.3139 0.025 Uiso 1 1 calc R . . . .
C12 C -0.36695(13) 0.71233(8) 0.33159(7) 0.0191(2) Uani 1 1 d . . . . .
C13 C -0.48521(14) 0.77785(8) 0.32265(8) 0.0240(3) Uani 1 1 d . . . . .
H13 H -0.5954 0.7628 0.3114 0.029 Uiso 1 1 calc R . . . .
C14 C -0.43643(14) 0.86549(8) 0.33068(8) 0.0259(3) Uani 1 1 d . . . . .
H14 H -0.5139 0.9117 0.3249 0.031 Uiso 1 1 calc R . . . .
C15 C -0.27400(14) 0.88641(8) 0.34728(8) 0.0228(2) Uani 1 1 d . . . . .
H15 H -0.2453 0.9474 0.3520 0.027 Uiso 1 1 calc R . . . .
C16 C 0.08622(14) 1.08204(8) 0.38422(7) 0.0231(2) Uani 1 1 d . . . . .
C17 C 0.11278(17) 1.17703(8) 0.39645(9) 0.0314(3) Uani 1 1 d . . . . .
H17A H 0.1233 1.1907 0.4599 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.0215 1.2099 0.3683 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.2114 1.1944 0.3694 0.047 Uiso 1 1 calc GR . . . .
C18 C 0.14789(15) 0.88057(8) 0.14658(8) 0.0239(3) Uani 1 1 d . . . . .
C19 C 0.15718(19) 0.88513(9) 0.05062(8) 0.0357(3) Uani 1 1 d . . . . .
H19A H 0.0781 0.8445 0.0217 0.053 Uiso 1 1 calc GR . . . .
H19B H 0.2653 0.8681 0.0355 0.053 Uiso 1 1 calc GR . . . .
H19C H 0.1343 0.9459 0.0303 0.053 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 N2 2.061(2) . ?
Li1 N4 2.074(2) . ?
Li1 N5 2.108(2) . ?
Li1 N6 2.086(2) . ?
Li1 H1 2.168(13) . ?
N1 B1 1.5694(14) . ?
N1 C2 1.3707(14) . ?
N1 C3 1.3800(14) . ?
N2 C2 1.3437(14) . ?
N2 C8 1.3399(14) . ?
N3 B1 1.5627(14) . ?
N3 C9 1.3705(14) . ?
N3 C10 1.3821(14) . ?
N4 C9 1.3457(14) . ?
N4 C15 1.3473(14) . ?
N5 C16 1.1380(16) . ?
N6 C18 1.1377(15) . ?
B1 H1 1.148(13) . ?
B1 C1 1.6124(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C5 1.4274(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.3674(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.4240(16) . ?
C5 C6 1.3950(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.3832(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.3965(15) . ?
C8 H8 0.9500 . ?
C9 C12 1.4289(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.3680(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.4246(16) . ?
C12 C13 1.3947(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.3833(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.3964(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.4567(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.4602(17) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Li1 N4 116.02(10) . . ?
N2 Li1 N5 98.13(9) . . ?
N2 Li1 N6 126.14(10) . . ?
N2 Li1 H1 79.0(3) . . ?
N4 Li1 N5 104.75(9) . . ?
N4 Li1 N6 109.67(9) . . ?
N4 Li1 H1 83.0(4) . . ?
N5 Li1 H1 172.2(4) . . ?
N6 Li1 N5 96.35(9) . . ?
N6 Li1 H1 79.8(3) . . ?
C2 N1 B1 127.57(9) . . ?
C2 N1 C3 105.87(9) . . ?
C3 N1 B1 125.27(9) . . ?
C2 N2 Li1 120.60(9) . . ?
C8 N2 Li1 122.88(9) . . ?
C8 N2 C2 114.97(9) . . ?
C9 N3 B1 126.35(9) . . ?
C9 N3 C10 106.11(9) . . ?
C10 N3 B1 127.10(9) . . ?
C9 N4 Li1 125.63(9) . . ?
C9 N4 C15 114.64(10) . . ?
C15 N4 Li1 118.10(9) . . ?
C16 N5 Li1 169.61(12) . . ?
C18 N6 Li1 169.76(11) . . ?
N1 B1 H1 106.0(7) . . ?
N1 B1 C1 110.26(9) . . ?
N3 B1 N1 110.63(8) . . ?
N3 B1 H1 107.9(7) . . ?
N3 B1 C1 110.72(9) . . ?
C1 B1 H1 111.2(7) . . ?
B1 C1 H1A 109.5 . . ?
B1 C1 H1B 109.5 . . ?
B1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C5 109.73(9) . . ?
N2 C2 N1 125.29(9) . . ?
N2 C2 C5 124.96(10) . . ?
N1 C3 H3 123.8 . . ?
C4 C3 N1 112.39(10) . . ?
C4 C3 H3 123.8 . . ?
C3 C4 H4 127.0 . . ?
C3 C4 C5 106.03(10) . . ?
C5 C4 H4 127.0 . . ?
C4 C5 C2 105.95(10) . . ?
C6 C5 C2 117.75(10) . . ?
C6 C5 C4 136.30(10) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.57(10) . . ?
C7 C6 H6 121.2 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.06(10) . . ?
C8 C7 H7 120.0 . . ?
N2 C8 C7 124.55(11) . . ?
N2 C8 H8 117.7 . . ?
C7 C8 H8 117.7 . . ?
N3 C9 C12 109.65(9) . . ?
N4 C9 N3 124.81(10) . . ?
N4 C9 C12 125.51(10) . . ?
N3 C10 H10 124.0 . . ?
C11 C10 N3 112.06(10) . . ?
C11 C10 H10 124.0 . . ?
C10 C11 H11 126.8 . . ?
C10 C11 C12 106.30(10) . . ?
C12 C11 H11 126.8 . . ?
C11 C12 C9 105.86(10) . . ?
C13 C12 C9 117.45(10) . . ?
C13 C12 C11 136.66(11) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 C12 117.66(11) . . ?
C14 C13 H13 121.2 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.43(11) . . ?
C15 C14 H14 119.8 . . ?
N4 C15 C14 124.30(11) . . ?
N4 C15 H15 117.9 . . ?
C14 C15 H15 117.9 . . ?
N5 C16 C17 178.80(14) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 C19 179.48(15) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Li1 N2 C2 N1 15.35(16) . . . . ?
Li1 N2 C2 C5 -162.46(10) . . . . ?
Li1 N2 C8 C7 165.38(11) . . . . ?
Li1 N4 C9 N3 13.51(16) . . . . ?
Li1 N4 C9 C12 -164.42(10) . . . . ?
Li1 N4 C15 C14 166.35(11) . . . . ?
N1 C2 C5 C4 -1.76(12) . . . . ?
N1 C2 C5 C6 177.63(10) . . . . ?
N1 C3 C4 C5 -0.69(14) . . . . ?
N2 C2 C5 C4 176.33(10) . . . . ?
N2 C2 C5 C6 -4.27(17) . . . . ?
N3 C9 C12 C11 -0.74(12) . . . . ?
N3 C9 C12 C13 -179.26(9) . . . . ?
N3 C10 C11 C12 0.52(12) . . . . ?
N4 C9 C12 C11 177.45(10) . . . . ?
N4 C9 C12 C13 -1.07(16) . . . . ?
B1 N1 C2 N2 15.84(17) . . . . ?
B1 N1 C2 C5 -166.07(10) . . . . ?
B1 N1 C3 C4 167.39(10) . . . . ?
B1 N3 C9 N4 -4.29(16) . . . . ?
B1 N3 C9 C12 173.91(9) . . . . ?
B1 N3 C10 C11 -173.78(9) . . . . ?
C2 N1 B1 N3 -113.26(11) . . . . ?
C2 N1 B1 C1 123.91(11) . . . . ?
C2 N1 C3 C4 -0.40(14) . . . . ?
C2 N2 C8 C7 -0.45(17) . . . . ?
C2 C5 C6 C7 1.33(16) . . . . ?
C3 N1 B1 N3 81.62(13) . . . . ?
C3 N1 B1 C1 -41.20(14) . . . . ?
C3 N1 C2 N2 -176.75(10) . . . . ?
C3 N1 C2 C5 1.34(12) . . . . ?
C3 C4 C5 C2 1.45(13) . . . . ?
C3 C4 C5 C6 -177.77(13) . . . . ?
C4 C5 C6 C7 -179.51(13) . . . . ?
C5 C6 C7 C8 1.59(17) . . . . ?
C6 C7 C8 N2 -2.19(18) . . . . ?
C8 N2 C2 N1 -178.47(10) . . . . ?
C8 N2 C2 C5 3.73(16) . . . . ?
C9 N3 B1 N1 81.76(12) . . . . ?
C9 N3 B1 C1 -155.68(10) . . . . ?
C9 N3 C10 C11 -0.98(12) . . . . ?
C9 N4 C15 C14 0.11(16) . . . . ?
C9 C12 C13 C14 0.73(15) . . . . ?
C10 N3 B1 N1 -106.83(11) . . . . ?
C10 N3 B1 C1 15.73(14) . . . . ?
C10 N3 C9 N4 -177.17(10) . . . . ?
C10 N3 C9 C12 1.04(11) . . . . ?
C10 C11 C12 C9 0.14(12) . . . . ?
C10 C11 C12 C13 178.22(12) . . . . ?
C11 C12 C13 C14 -177.19(12) . . . . ?
C12 C13 C14 C15 -0.09(17) . . . . ?
C13 C14 C15 N4 -0.37(18) . . . . ?
C15 N4 C9 N3 178.55(10) . . . . ?
C15 N4 C9 C12 0.63(15) . . . . ?

_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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1847348'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_1_sq                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02395 Ang.
RESPONSE: Crystals were not brilliant quality.  However the data confirm the compound structure and the refinement proceeds without any need for restraints.
;
# Added during the CSD deposition process: Tuesday 05 June 2018 10:49 AM
# end Validation Reply Form

_audit_creation_date             2016-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H26 B Ir N4'
_chemical_formula_sum            'C23 H26 B Ir N4'
_chemical_formula_weight         561.49
_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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   26.9680(16)
_cell_length_b                   26.9680(16)
_cell_length_c                   14.961(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9423.2(18)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    2428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.393
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0764 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.8022.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4932
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18758
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_min         2.212
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2764
_reflns_number_total             3824
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.593
_refine_diff_density_min         -2.889
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3824
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+638.3862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1283
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1), C16(H16), C17(H17), C20(H20), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C22(H22A,H22B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_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
Ir1 Ir 0.48986(2) 0.16194(2) 0.04959(4) 0.02499(16) Uani 1 1 d . . . . .
N1 N 0.3922(4) 0.0283(4) 0.1038(7) 0.025(2) Uani 1 1 d . . . . .
N2 N 0.4684(4) 0.0798(4) -0.0024(7) 0.027(3) Uani 1 1 d . . . . .
N3 N 0.4529(4) 0.0857(4) 0.2363(7) 0.023(2) Uani 1 1 d . . . . .
N4 N 0.5364(4) 0.1478(4) 0.1521(7) 0.025(2) Uani 1 1 d . . . . .
B1 B 0.4052(7) 0.0780(7) 0.1709(11) 0.029(4) Uani 1 1 d . . . . .
H1 H 0.4206 0.1140 0.1352 0.034 Uiso 1 1 calc R . . . .
C1 C 0.4246(6) 0.0309(6) 0.0312(9) 0.026(3) Uani 1 1 d . . . . .
C2 C 0.3526(6) -0.0296(6) 0.1155(10) 0.039(4) Uani 1 1 d . . . . .
H2 H 0.3242 -0.0445 0.1611 0.046 Uiso 1 1 calc R . . . .
C3 C 0.3598(6) -0.0619(6) 0.0532(10) 0.039(4) Uani 1 1 d . . . . .
H3 H 0.3377 -0.1023 0.0475 0.047 Uiso 1 1 calc R . . . .
C4 C 0.4071(6) -0.0239(5) -0.0028(9) 0.030(3) Uani 1 1 d . . . . .
C5 C 0.4351(6) -0.0291(6) -0.0763(9) 0.036(4) Uani 1 1 d . . . . .
H5 H 0.4237 -0.0652 -0.1029 0.043 Uiso 1 1 calc R . . . .
C6 C 0.4804(7) 0.0206(6) -0.1090(9) 0.038(4) Uani 1 1 d . . . . .
H6 H 0.5010 0.0187 -0.1591 0.045 Uiso 1 1 calc R . . . .
C7 C 0.4966(6) 0.0727(6) -0.0716(9) 0.027(3) Uani 1 1 d . . . . .
H7 H 0.5292 0.1055 -0.0953 0.032 Uiso 1 1 calc R . . . .
C8 C 0.5096(5) 0.1135(5) 0.2227(8) 0.024(3) Uani 1 1 d . . . . .
C9 C 0.4436(6) 0.0561(5) 0.3168(8) 0.030(3) Uani 1 1 d . . . . .
H9 H 0.4070 0.0313 0.3419 0.035 Uiso 1 1 calc R . . . .
C10 C 0.4950(6) 0.0680(6) 0.3549(10) 0.037(4) Uani 1 1 d . . . . .
H10 H 0.5003 0.0542 0.4105 0.045 Uiso 1 1 calc R . . . .
C11 C 0.5382(6) 0.1047(6) 0.2947(9) 0.030(3) Uani 1 1 d . . . . .
C12 C 0.5976(6) 0.1313(6) 0.2923(9) 0.033(3) Uani 1 1 d . . . . .
H12 H 0.6183 0.1263 0.3395 0.040 Uiso 1 1 calc R . . . .
C13 C 0.6256(6) 0.1650(6) 0.2197(10) 0.034(3) Uani 1 1 d . . . . .
H13 H 0.6662 0.1832 0.2161 0.041 Uiso 1 1 calc R . . . .
C14 C 0.5946(6) 0.1730(6) 0.1504(10) 0.034(3) Uani 1 1 d . . . . .
H14 H 0.6149 0.1967 0.1011 0.041 Uiso 1 1 calc R . . . .
C15 C 0.3483(6) 0.0687(7) 0.2200(9) 0.036(4) Uani 1 1 d . . . . .
H15A H 0.3331 0.0346 0.2581 0.054 Uiso 1 1 calc GR . . . .
H15B H 0.3196 0.0634 0.1751 0.054 Uiso 1 1 calc GR . . . .
H15C H 0.3575 0.1023 0.2567 0.054 Uiso 1 1 calc GR . . . .
C16 C 0.4321(7) 0.1703(7) -0.0360(11) 0.043(4) Uani 1 1 d . . . . .
H16 H 0.3986 0.1332 -0.0558 0.051 Uiso 1 1 calc R . . . .
C17 C 0.4829(6) 0.1870(5) -0.0838(8) 0.027(3) Uani 1 1 d . . . . .
H17 H 0.4796 0.1592 -0.1310 0.033 Uiso 1 1 calc R . . . .
C18 C 0.5250(8) 0.2485(7) -0.1051(11) 0.059(5) Uani 1 1 d . . . . .
H18A H 0.5467 0.2497 -0.1592 0.070 Uiso 1 1 calc R . . . .
H18B H 0.5034 0.2682 -0.1197 0.070 Uiso 1 1 calc R . . . .
C19 C 0.5660(8) 0.2805(8) -0.0338(14) 0.078(7) Uani 1 1 d . . . . .
H19A H 0.5686 0.3183 -0.0272 0.093 Uiso 1 1 calc R . . . .
H19B H 0.6042 0.2873 -0.0516 0.093 Uiso 1 1 calc R . . . .
C20 C 0.5502(7) 0.2502(6) 0.0560(10) 0.041(4) Uani 1 1 d . . . . .
H20 H 0.5841 0.2594 0.0944 0.049 Uiso 1 1 calc R . . . .
C21 C 0.5003(8) 0.2375(7) 0.1052(10) 0.047(5) Uani 1 1 d . . . . .
H21 H 0.5053 0.2405 0.1716 0.057 Uiso 1 1 calc R . . . .
C22 C 0.4559(10) 0.2526(10) 0.0685(13) 0.081(7) Uani 1 1 d . . . . .
H22A H 0.4341 0.2554 0.1196 0.097 Uiso 1 1 calc R . . . .
H22B H 0.4769 0.2909 0.0404 0.097 Uiso 1 1 calc R . . . .
C23 C 0.4161(7) 0.2135(7) 0.0050(15) 0.066(6) Uani 1 1 d . . . . .
H23A H 0.4121 0.2358 -0.0442 0.079 Uiso 1 1 calc R . . . .
H23B H 0.3782 0.1915 0.0343 0.079 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N2 2.137(11) . ?
Ir1 N4 2.134(10) . ?
Ir1 C16 2.114(14) . ?
Ir1 C17 2.144(12) . ?
Ir1 C20 2.109(13) . ?
Ir1 C21 2.086(13) . ?
N1 B1 1.568(18) . ?
N1 C1 1.373(16) . ?
N1 C2 1.393(16) . ?
N2 C1 1.352(17) . ?
N2 C7 1.353(16) . ?
N3 B1 1.546(18) . ?
N3 C8 1.338(15) . ?
N3 C9 1.397(16) . ?
N4 C8 1.350(16) . ?
N4 C14 1.362(16) . ?
B1 H1 1.0000 . ?
B1 C15 1.603(19) . ?
C1 C4 1.403(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.36(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.44(2) . ?
C4 C5 1.381(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.37(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.365(18) . ?
C7 H7 0.9500 . ?
C8 C11 1.414(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.412(19) . ?
C11 C12 1.391(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.416(19) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.41(2) . ?
C16 C23 1.56(2) . ?
C17 H17 1.0000 . ?
C17 C18 1.50(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.47(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.52(2) . ?
C20 H20 1.0000 . ?
C20 C21 1.42(2) . ?
C21 H21 1.0000 . ?
C21 C22 1.54(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.43(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 C17 88.1(4) . . ?
N4 Ir1 N2 87.4(4) . . ?
N4 Ir1 C17 151.3(5) . . ?
C16 Ir1 N2 93.4(5) . . ?
C16 Ir1 N4 170.2(5) . . ?
C16 Ir1 C17 38.6(5) . . ?
C20 Ir1 N2 147.4(6) . . ?
C20 Ir1 N4 88.8(5) . . ?
C20 Ir1 C16 95.8(6) . . ?
C20 Ir1 C17 80.0(5) . . ?
C21 Ir1 N2 172.9(6) . . ?
C21 Ir1 N4 94.8(5) . . ?
C21 Ir1 C16 83.3(6) . . ?
C21 Ir1 C17 93.1(6) . . ?
C21 Ir1 C20 39.5(6) . . ?
C1 N1 B1 126.7(11) . . ?
C1 N1 C2 105.7(11) . . ?
C2 N1 B1 126.6(12) . . ?
C1 N2 Ir1 121.7(9) . . ?
C1 N2 C7 115.3(11) . . ?
C7 N2 Ir1 123.0(9) . . ?
C8 N3 B1 128.3(11) . . ?
C8 N3 C9 106.3(11) . . ?
C9 N3 B1 124.7(11) . . ?
C8 N4 Ir1 121.5(8) . . ?
C8 N4 C14 116.5(11) . . ?
C14 N4 Ir1 122.0(9) . . ?
N1 B1 H1 107.2 . . ?
N1 B1 C15 111.8(11) . . ?
N3 B1 N1 109.6(10) . . ?
N3 B1 H1 107.2 . . ?
N3 B1 C15 113.5(12) . . ?
C15 B1 H1 107.2 . . ?
N1 C1 C4 111.2(12) . . ?
N2 C1 N1 124.7(12) . . ?
N2 C1 C4 124.1(12) . . ?
N1 C2 H2 124.6 . . ?
C3 C2 N1 110.9(13) . . ?
C3 C2 H2 124.6 . . ?
C2 C3 H3 126.1 . . ?
C2 C3 C4 107.7(12) . . ?
C4 C3 H3 126.1 . . ?
C1 C4 C3 104.5(12) . . ?
C5 C4 C1 119.0(13) . . ?
C5 C4 C3 136.5(13) . . ?
C4 C5 H5 121.7 . . ?
C6 C5 C4 116.5(13) . . ?
C6 C5 H5 121.7 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(13) . . ?
C7 C6 H6 119.0 . . ?
N2 C7 C6 123.0(13) . . ?
N2 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
N3 C8 N4 125.0(12) . . ?
N3 C8 C11 110.8(11) . . ?
N4 C8 C11 124.1(12) . . ?
N3 C9 H9 124.7 . . ?
C10 C9 N3 110.5(12) . . ?
C10 C9 H9 124.7 . . ?
C9 C10 H10 126.9 . . ?
C9 C10 C11 106.2(12) . . ?
C11 C10 H10 126.9 . . ?
C10 C11 C8 106.0(12) . . ?
C12 C11 C8 118.6(12) . . ?
C12 C11 C10 135.4(13) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.2(12) . . ?
C13 C12 H12 120.9 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(12) . . ?
C14 C13 H13 119.7 . . ?
N4 C14 C13 122.1(13) . . ?
N4 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
B1 C15 H15A 109.5 . . ?
B1 C15 H15B 109.5 . . ?
B1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Ir1 C16 H16 114.6 . . ?
C17 C16 Ir1 71.9(8) . . ?
C17 C16 H16 114.6 . . ?
C17 C16 C23 123.5(14) . . ?
C23 C16 Ir1 109.7(11) . . ?
C23 C16 H16 114.6 . . ?
Ir1 C17 H17 114.3 . . ?
C16 C17 Ir1 69.6(8) . . ?
C16 C17 H17 114.3 . . ?
C16 C17 C18 122.5(13) . . ?
C18 C17 Ir1 114.1(9) . . ?
C18 C17 H17 114.3 . . ?
C17 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 C17 115.2(14) . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C18 C19 C20 113.7(14) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
Ir1 C20 H20 113.6 . . ?
C19 C20 Ir1 114.7(10) . . ?
C19 C20 H20 113.6 . . ?
C21 C20 Ir1 69.4(8) . . ?
C21 C20 C19 124.5(15) . . ?
C21 C20 H20 113.6 . . ?
Ir1 C21 H21 115.0 . . ?
C20 C21 Ir1 71.1(8) . . ?
C20 C21 H21 115.0 . . ?
C20 C21 C22 121.2(16) . . ?
C22 C21 Ir1 111.8(11) . . ?
C22 C21 H21 115.0 . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 C21 116.0(15) . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C16 C23 H23A 108.5 . . ?
C16 C23 H23B 108.5 . . ?
C22 C23 C16 115.2(14) . . ?
C22 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N2 C1 N1 -4.2(17) . . . . ?
Ir1 N2 C1 C4 177.1(10) . . . . ?
Ir1 N2 C7 C6 -175.1(10) . . . . ?
Ir1 N4 C8 N3 -0.2(17) . . . . ?
Ir1 N4 C8 C11 -176.9(10) . . . . ?
Ir1 N4 C14 C13 178.0(10) . . . . ?
Ir1 C16 C17 C18 -106.3(13) . . . . ?
Ir1 C16 C23 C22 22(2) . . . . ?
Ir1 C17 C18 C19 3(2) . . . . ?
Ir1 C20 C21 C22 -104.6(14) . . . . ?
Ir1 C21 C22 C23 0(3) . . . . ?
N1 C1 C4 C3 1.2(15) . . . . ?
N1 C1 C4 C5 179.8(12) . . . . ?
N1 C2 C3 C4 0.6(17) . . . . ?
N2 C1 C4 C3 180.0(12) . . . . ?
N2 C1 C4 C5 -1(2) . . . . ?
N3 C8 C11 C10 1.0(16) . . . . ?
N3 C8 C11 C12 -179.1(12) . . . . ?
N3 C9 C10 C11 -2.2(16) . . . . ?
N4 C8 C11 C10 178.0(12) . . . . ?
N4 C8 C11 C12 -2(2) . . . . ?
B1 N1 C1 N2 -11(2) . . . . ?
B1 N1 C1 C4 167.7(12) . . . . ?
B1 N1 C2 C3 -168.4(12) . . . . ?
B1 N3 C8 N4 10(2) . . . . ?
B1 N3 C8 C11 -172.6(12) . . . . ?
B1 N3 C9 C10 173.5(12) . . . . ?
C1 N1 B1 N3 -76.8(16) . . . . ?
C1 N1 B1 C15 156.4(12) . . . . ?
C1 N1 C2 C3 0.1(16) . . . . ?
C1 N2 C7 C6 3.7(18) . . . . ?
C1 C4 C5 C6 2.5(19) . . . . ?
C2 N1 B1 N3 89.4(15) . . . . ?
C2 N1 B1 C15 -37.4(18) . . . . ?
C2 N1 C1 N2 -179.7(12) . . . . ?
C2 N1 C1 C4 -0.9(15) . . . . ?
C2 C3 C4 C1 -1.1(16) . . . . ?
C2 C3 C4 C5 -179.3(16) . . . . ?
C3 C4 C5 C6 -179.4(16) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
C5 C6 C7 N2 -3(2) . . . . ?
C7 N2 C1 N1 176.9(11) . . . . ?
C7 N2 C1 C4 -1.8(19) . . . . ?
C8 N3 B1 N1 80.6(16) . . . . ?
C8 N3 B1 C15 -153.6(13) . . . . ?
C8 N3 C9 C10 2.8(14) . . . . ?
C8 N4 C14 C13 -1.5(19) . . . . ?
C8 C11 C12 C13 0(2) . . . . ?
C9 N3 B1 N1 -88.0(14) . . . . ?
C9 N3 B1 C15 37.8(17) . . . . ?
C9 N3 C8 N4 -179.3(12) . . . . ?
C9 N3 C8 C11 -2.3(14) . . . . ?
C9 C10 C11 C8 0.8(16) . . . . ?
C9 C10 C11 C12 -179.2(16) . . . . ?
C10 C11 C12 C13 -180.0(16) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C12 C13 C14 N4 0(2) . . . . ?
C14 N4 C8 N3 179.3(12) . . . . ?
C14 N4 C8 C11 2.7(19) . . . . ?
C16 C17 C18 C19 84(2) . . . . ?
C17 C16 C23 C22 -59(3) . . . . ?
C17 C18 C19 C20 -13(3) . . . . ?
C18 C19 C20 Ir1 18(2) . . . . ?
C18 C19 C20 C21 -64(2) . . . . ?
C19 C20 C21 Ir1 106.4(15) . . . . ?
C19 C20 C21 C22 2(2) . . . . ?
C20 C21 C22 C23 81(3) . . . . ?
C21 C22 C23 C16 -15(3) . . . . ?
C23 C16 C17 Ir1 102.0(15) . . . . ?
C23 C16 C17 C18 -4(2) . . . . ?

_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_2_sq
_database_code_depnum_ccdc_archive 'CCDC 1847349'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2016-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H26 B N4 Rh'
_chemical_formula_sum            'C23 H26 B N4 Rh'
_chemical_formula_weight         472.20
_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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.9965(3)
_cell_length_b                   16.0602(3)
_cell_length_c                   16.3753(5)
_cell_angle_alpha                111.4750(10)
_cell_angle_beta                 107.6280(10)
_cell_angle_gamma                106.4890(10)
_cell_volume                     3132.31(13)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9086
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.7142
_exptl_absorpt_correction_T_min  0.6665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0459 before and 0.0406 after correction.
The Ratio of minimum to maximum transmission is 0.9332.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            87639
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         1.520
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12529
_reflns_number_total             14384
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.402
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         14384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+3.5312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0743
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1), C16(H16), C17(H17), C20(H20), C21(H21), B2(H2), C39(H39), C40(H40),
 C43(H43), C44(H44), B3(H3A), C62(H62), C63(H63), C66(H66), C67(H67)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C22(H22A,H22B), C23(H23A,H23B), C41(H41A,
 H41B), C42(H42A,H42B), C45(H45A,H45B), C46(H46A,H46B), C64(H64A,H64B),
 C65(H65A,H65B), C68(H68A,H68B), C69(H69A,H69B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C33(H33),
  C34(H34), C36(H36), C37(H37), C38(H38), C49(H49), C50(H50), C52(H52),
 C53(H53), C54(H54), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C24(H24A,H24B,H24C), C47(H47A,H47B,H47C)
;
_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 0.04264(2) 0.16331(2) 0.82573(2) 0.01623(5) Uani 1 1 d . . . . .
B1 B 0.0734(2) -0.0123(2) 0.72563(19) 0.0180(5) Uani 1 1 d . . . . .
H1 H 0.0558 0.0429 0.7242 0.022 Uiso 1 1 calc R . . . .
N1 N -0.00635(15) -0.07609(14) 0.74708(14) 0.0183(4) Uani 1 1 d . . . . .
N2 N -0.03160(16) 0.05312(16) 0.85776(14) 0.0203(4) Uani 1 1 d . . . . .
N3 N 0.18418(15) 0.03595(14) 0.81411(14) 0.0165(4) Uani 1 1 d . . . . .
N4 N 0.18801(16) 0.18626(15) 0.92725(14) 0.0190(4) Uani 1 1 d . . . . .
C1 C 0.0689(2) -0.07536(19) 0.62154(18) 0.0245(5) Uani 1 1 d . . . . .
H1A H 0.0860 -0.1300 0.6211 0.037 Uiso 1 1 calc GR . . . .
H1B H 0.1195 -0.0317 0.6111 0.037 Uiso 1 1 calc GR . . . .
H1C H -0.0015 -0.1030 0.5687 0.037 Uiso 1 1 calc GR . . . .
C2 C -0.04305(18) -0.04132(18) 0.81270(17) 0.0193(5) Uani 1 1 d . . . . .
C3 C -0.03337(18) -0.17511(18) 0.72201(19) 0.0233(5) Uani 1 1 d . . . . .
H3 H -0.0166 -0.2177 0.6777 0.028 Uiso 1 1 calc R . . . .
C4 C -0.08681(19) -0.2043(2) 0.7682(2) 0.0279(6) Uani 1 1 d . . . . .
H4 H -0.1136 -0.2688 0.7618 0.033 Uiso 1 1 calc R . . . .
C5 C -0.09474(19) -0.1189(2) 0.82841(19) 0.0238(5) Uani 1 1 d . . . . .
C6 C -0.1368(2) -0.0967(2) 0.8938(2) 0.0306(6) Uani 1 1 d . . . . .
H6 H -0.1733 -0.1465 0.9055 0.037 Uiso 1 1 calc R . . . .
C7 C -0.1239(2) -0.0004(2) 0.9410(2) 0.0329(6) Uani 1 1 d . . . . .
H7 H -0.1507 0.0172 0.9871 0.040 Uiso 1 1 calc R . . . .
C8 C -0.0722(2) 0.0715(2) 0.92192(19) 0.0270(6) Uani 1 1 d . . . . .
H8 H -0.0650 0.1371 0.9559 0.032 Uiso 1 1 calc R . . . .
C9 C 0.22734(18) 0.12017(17) 0.90285(16) 0.0172(4) Uani 1 1 d . . . . .
C10 C 0.25034(18) -0.00869(18) 0.82239(18) 0.0194(5) Uani 1 1 d . . . . .
H10 H 0.2385 -0.0694 0.7709 0.023 Uiso 1 1 calc R . . . .
C11 C 0.33503(19) 0.04505(19) 0.91369(18) 0.0227(5) Uani 1 1 d . . . . .
H11 H 0.3909 0.0293 0.9360 0.027 Uiso 1 1 calc R . . . .
C12 C 0.32249(18) 0.12923(19) 0.96845(18) 0.0210(5) Uani 1 1 d . . . . .
C13 C 0.3777(2) 0.2100(2) 1.06308(19) 0.0272(5) Uani 1 1 d . . . . .
H13 H 0.4412 0.2189 1.1089 0.033 Uiso 1 1 calc R . . . .
C14 C 0.3371(2) 0.2775(2) 1.08866(19) 0.0311(6) Uani 1 1 d . . . . .
H14 H 0.3729 0.3335 1.1533 0.037 Uiso 1 1 calc R . . . .
C15 C 0.2446(2) 0.2638(2) 1.02053(18) 0.0259(5) Uani 1 1 d . . . . .
H15 H 0.2195 0.3120 1.0407 0.031 Uiso 1 1 calc R . . . .
C16 C -0.09668(18) 0.11351(18) 0.70044(17) 0.0193(5) Uani 1 1 d . . . . .
H16 H -0.1486 0.0432 0.6727 0.023 Uiso 1 1 calc R . . . .
C17 C -0.09632(18) 0.18294(18) 0.78218(17) 0.0208(5) Uani 1 1 d . . . . .
H17 H -0.1475 0.1535 0.8031 0.025 Uiso 1 1 calc R . . . .
C18 C -0.0770(2) 0.28827(19) 0.80088(18) 0.0245(5) Uani 1 1 d . . . . .
H18A H -0.0970 0.2881 0.7374 0.029 Uiso 1 1 calc R . . . .
H18B H -0.1215 0.3090 0.8296 0.029 Uiso 1 1 calc R . . . .
C19 C 0.0372(2) 0.36335(19) 0.87064(19) 0.0282(6) Uani 1 1 d . . . . .
H19A H 0.0553 0.4180 0.8551 0.034 Uiso 1 1 calc R . . . .
H19B H 0.0469 0.3929 0.9392 0.034 Uiso 1 1 calc R . . . .
C20 C 0.1105(2) 0.31574(18) 0.86299(19) 0.0236(5) Uani 1 1 d . . . . .
H20 H 0.1819 0.3564 0.9203 0.028 Uiso 1 1 calc R . . . .
C21 C 0.10857(19) 0.25543(18) 0.77392(18) 0.0222(5) Uani 1 1 d . . . . .
H21 H 0.1787 0.2618 0.7793 0.027 Uiso 1 1 calc R . . . .
C22 C 0.03109(19) 0.23116(19) 0.67360(18) 0.0232(5) Uani 1 1 d . . . . .
H22A H 0.0646 0.2246 0.6295 0.028 Uiso 1 1 calc R . . . .
H22B H 0.0127 0.2872 0.6814 0.028 Uiso 1 1 calc R . . . .
C23 C -0.06902(19) 0.13448(19) 0.62567(17) 0.0227(5) Uani 1 1 d . . . . .
H23A H -0.1277 0.1390 0.5822 0.027 Uiso 1 1 calc R . . . .
H23B H -0.0602 0.0778 0.5840 0.027 Uiso 1 1 calc R . . . .
Rh2 Rh 0.61373(2) 0.33479(2) 0.65430(2) 0.01380(5) Uani 1 1 d . . . . .
B2 B 0.4093(2) 0.24921(19) 0.48457(19) 0.0170(5) Uani 1 1 d . . . . .
H2 H 0.4791 0.3071 0.5342 0.020 Uiso 1 1 calc R . . . .
N5 N 0.35269(14) 0.21832(14) 0.54203(13) 0.0148(4) Uani 1 1 d . . . . .
N6 N 0.50021(15) 0.26325(14) 0.69007(14) 0.0161(4) Uani 1 1 d . . . . .
N7 N 0.42823(15) 0.16096(14) 0.42480(14) 0.0169(4) Uani 1 1 d . . . . .
N8 N 0.58515(14) 0.18887(14) 0.55196(14) 0.0158(4) Uani 1 1 d . . . . .
C24 C 0.34687(19) 0.28417(19) 0.41634(18) 0.0237(5) Uani 1 1 d . . . . .
H24A H 0.3852 0.3029 0.3819 0.036 Uiso 1 1 calc GR . . . .
H24B H 0.3400 0.3418 0.4574 0.036 Uiso 1 1 calc GR . . . .
H24C H 0.2773 0.2292 0.3679 0.036 Uiso 1 1 calc GR . . . .
C25 C 0.39666(17) 0.22154(16) 0.63012(16) 0.0151(4) Uani 1 1 d . . . . .
C26 C 0.24528(18) 0.16993(17) 0.50691(17) 0.0188(5) Uani 1 1 d . . . . .
H26 H 0.1952 0.1571 0.4463 0.023 Uiso 1 1 calc R . . . .
C27 C 0.22061(18) 0.14313(18) 0.57017(18) 0.0207(5) Uani 1 1 d . . . . .
H27 H 0.1524 0.1097 0.5618 0.025 Uiso 1 1 calc R . . . .
C28 C 0.31663(18) 0.17499(17) 0.65092(17) 0.0189(5) Uani 1 1 d . . . . .
C29 C 0.3466(2) 0.17011(18) 0.73759(18) 0.0224(5) Uani 1 1 d . . . . .
H29 H 0.2962 0.1402 0.7547 0.027 Uiso 1 1 calc R . . . .
C30 C 0.4522(2) 0.21019(19) 0.79789(18) 0.0238(5) Uani 1 1 d . . . . .
H30 H 0.4753 0.2070 0.8570 0.029 Uiso 1 1 calc R . . . .
C31 C 0.52504(19) 0.25528(17) 0.77242(17) 0.0198(5) Uani 1 1 d . . . . .
H31 H 0.5970 0.2822 0.8159 0.024 Uiso 1 1 calc R . . . .
C32 C 0.50458(17) 0.13524(16) 0.46058(16) 0.0160(4) Uani 1 1 d . . . . .
C33 C 0.36082(19) 0.08323(18) 0.32898(17) 0.0215(5) Uani 1 1 d . . . . .
H33 H 0.2998 0.0811 0.2864 0.026 Uiso 1 1 calc R . . . .
C34 C 0.39295(19) 0.01045(19) 0.30350(18) 0.0234(5) Uani 1 1 d . . . . .
H34 H 0.3596 -0.0493 0.2419 0.028 Uiso 1 1 calc R . . . .
C35 C 0.48627(18) 0.04140(17) 0.38712(17) 0.0192(5) Uani 1 1 d . . . . .
C36 C 0.55602(19) 0.00259(18) 0.41113(19) 0.0225(5) Uani 1 1 d . . . . .
H36 H 0.5478 -0.0590 0.3641 0.027 Uiso 1 1 calc R . . . .
C37 C 0.63774(19) 0.05653(18) 0.50560(19) 0.0223(5) Uani 1 1 d . . . . .
H37 H 0.6859 0.0314 0.5246 0.027 Uiso 1 1 calc R . . . .
C38 C 0.64957(18) 0.14753(18) 0.57285(18) 0.0201(5) Uani 1 1 d . . . . .
H38 H 0.7063 0.1826 0.6372 0.024 Uiso 1 1 calc R . . . .
C39 C 0.63879(18) 0.48208(17) 0.74229(17) 0.0191(5) Uani 1 1 d . . . . .
H39 H 0.5777 0.4865 0.7530 0.023 Uiso 1 1 calc R . . . .
C40 C 0.69785(18) 0.45329(17) 0.80201(17) 0.0189(5) Uani 1 1 d . . . . .
H40 H 0.6705 0.4405 0.8470 0.023 Uiso 1 1 calc R . . . .
C41 C 0.81494(18) 0.49119(18) 0.84214(17) 0.0218(5) Uani 1 1 d . . . . .
H41A H 0.8373 0.4542 0.8744 0.026 Uiso 1 1 calc R . . . .
H41B H 0.8497 0.5627 0.8927 0.026 Uiso 1 1 calc R . . . .
C42 C 0.84982(18) 0.47896(18) 0.76162(17) 0.0201(5) Uani 1 1 d . . . . .
H42A H 0.8690 0.5414 0.7582 0.024 Uiso 1 1 calc R . . . .
H42B H 0.9127 0.4674 0.7790 0.024 Uiso 1 1 calc R . . . .
C43 C 0.76458(17) 0.39223(17) 0.66097(17) 0.0177(4) Uani 1 1 d . . . . .
H43 H 0.7854 0.3396 0.6301 0.021 Uiso 1 1 calc R . . . .
C44 C 0.69446(18) 0.40458(17) 0.59326(17) 0.0181(5) Uani 1 1 d . . . . .
H44 H 0.6747 0.3595 0.5229 0.022 Uiso 1 1 calc R . . . .
C45 C 0.6862(2) 0.50090(18) 0.61222(18) 0.0227(5) Uani 1 1 d . . . . .
H45A H 0.6204 0.4860 0.5591 0.027 Uiso 1 1 calc R . . . .
H45B H 0.7450 0.5458 0.6098 0.027 Uiso 1 1 calc R . . . .
C46 C 0.68786(19) 0.55502(17) 0.71209(18) 0.0209(5) Uani 1 1 d . . . . .
H46A H 0.7610 0.6011 0.7630 0.025 Uiso 1 1 calc R . . . .
H46B H 0.6493 0.5954 0.7082 0.025 Uiso 1 1 calc R . . . .
Rh3 Rh 0.78136(2) 0.31508(2) 0.16569(2) 0.01469(5) Uani 1 1 d . . . . .
B3 B 0.6586(2) 0.22686(19) 0.24938(18) 0.0164(5) Uani 1 1 d . . . . .
H3A H 0.6725 0.2185 0.1915 0.020 Uiso 1 1 calc R . . . .
N9 N 0.76164(15) 0.25520(14) 0.33687(14) 0.0170(4) Uani 1 1 d . . . . .
N10 N 0.89057(15) 0.35308(14) 0.30743(14) 0.0177(4) Uani 1 1 d . . . . .
N11 N 0.62898(14) 0.31560(14) 0.27910(13) 0.0157(4) Uani 1 1 d . . . . .
N12 N 0.73600(15) 0.42317(14) 0.24018(14) 0.0183(4) Uani 1 1 d . . . . .
C47 C 0.56553(19) 0.12401(18) 0.21767(18) 0.0219(5) Uani 1 1 d . . . . .
H47A H 0.5885 0.0713 0.2041 0.033 Uiso 1 1 calc GR . . . .
H47B H 0.5049 0.1055 0.1583 0.033 Uiso 1 1 calc GR . . . .
H47C H 0.5463 0.1324 0.2713 0.033 Uiso 1 1 calc GR . . . .
C48 C 0.86141(18) 0.31532(17) 0.36165(16) 0.0168(4) Uani 1 1 d . . . . .
C49 C 0.7683(2) 0.23692(19) 0.41458(18) 0.0216(5) Uani 1 1 d . . . . .
H49 H 0.7100 0.1972 0.4173 0.026 Uiso 1 1 calc R . . . .
C50 C 0.8684(2) 0.2827(2) 0.48626(18) 0.0247(5) Uani 1 1 d . . . . .
H50 H 0.8917 0.2803 0.5458 0.030 Uiso 1 1 calc R . . . .
C51 C 0.9319(2) 0.33516(19) 0.45498(17) 0.0216(5) Uani 1 1 d . . . . .
C52 C 1.0374(2) 0.3972(2) 0.49341(18) 0.0262(5) Uani 1 1 d . . . . .
H52 H 1.0874 0.4107 0.5545 0.031 Uiso 1 1 calc R . . . .
C53 C 1.06699(19) 0.43829(19) 0.43958(18) 0.0255(5) Uani 1 1 d . . . . .
H53 H 1.1381 0.4826 0.4646 0.031 Uiso 1 1 calc R . . . .
C54 C 0.99333(18) 0.41529(18) 0.34887(17) 0.0216(5) Uani 1 1 d . . . . .
H54 H 1.0166 0.4450 0.3140 0.026 Uiso 1 1 calc R . . . .
C55 C 0.67064(18) 0.40254(17) 0.27874(16) 0.0168(4) Uani 1 1 d . . . . .
C56 C 0.56547(18) 0.32706(18) 0.32498(16) 0.0186(5) Uani 1 1 d . . . . .
H56 H 0.5265 0.2773 0.3354 0.022 Uiso 1 1 calc R . . . .
C57 C 0.56594(19) 0.41835(19) 0.35319(17) 0.0212(5) Uani 1 1 d . . . . .
H57 H 0.5282 0.4426 0.3853 0.025 Uiso 1 1 calc R . . . .
C58 C 0.63400(19) 0.47014(18) 0.32518(17) 0.0202(5) Uani 1 1 d . . . . .
C59 C 0.6690(2) 0.56345(19) 0.33217(19) 0.0263(5) Uani 1 1 d . . . . .
H59 H 0.6470 0.6110 0.3625 0.032 Uiso 1 1 calc R . . . .
C60 C 0.7370(2) 0.58492(19) 0.2934(2) 0.0290(6) Uani 1 1 d . . . . .
H60 H 0.7627 0.6483 0.2973 0.035 Uiso 1 1 calc R . . . .
C61 C 0.7679(2) 0.51458(18) 0.24872(19) 0.0249(5) Uani 1 1 d . . . . .
H61 H 0.8143 0.5319 0.2226 0.030 Uiso 1 1 calc R . . . .
C62 C 0.80878(17) 0.19547(17) 0.08519(16) 0.0170(4) Uani 1 1 d . . . . .
H62 H 0.8346 0.1632 0.1228 0.020 Uiso 1 1 calc R . . . .
C63 C 0.88605(18) 0.28721(18) 0.10932(16) 0.0184(5) Uani 1 1 d . . . . .
H63 H 0.9565 0.3080 0.1613 0.022 Uiso 1 1 calc R . . . .
C64 C 0.88995(19) 0.32540(19) 0.03738(17) 0.0221(5) Uani 1 1 d . . . . .
H64A H 0.9109 0.2858 -0.0088 0.027 Uiso 1 1 calc R . . . .
H64B H 0.9436 0.3958 0.0745 0.027 Uiso 1 1 calc R . . . .
C65 C 0.7850(2) 0.3187(2) -0.02148(18) 0.0244(5) Uani 1 1 d . . . . .
H65A H 0.7969 0.3716 -0.0400 0.029 Uiso 1 1 calc R . . . .
H65B H 0.7435 0.2532 -0.0829 0.029 Uiso 1 1 calc R . . . .
C66 C 0.72401(19) 0.33072(19) 0.03800(17) 0.0214(5) Uani 1 1 d . . . . .
H66 H 0.7087 0.3896 0.0504 0.026 Uiso 1 1 calc R . . . .
C67 C 0.64733(18) 0.24937(18) 0.02954(17) 0.0204(5) Uani 1 1 d . . . . .
H67 H 0.5869 0.2605 0.0360 0.024 Uiso 1 1 calc R . . . .
C68 C 0.62128(18) 0.14074(19) -0.03144(18) 0.0231(5) Uani 1 1 d . . . . .
H68A H 0.5806 0.1183 -0.1020 0.028 Uiso 1 1 calc R . . . .
H68B H 0.5768 0.0999 -0.0132 0.028 Uiso 1 1 calc R . . . .
C69 C 0.71834(18) 0.12234(18) -0.01743(17) 0.0213(5) Uani 1 1 d . . . . .
H69A H 0.7002 0.0534 -0.0291 0.026 Uiso 1 1 calc R . . . .
H69B H 0.7405 0.1283 -0.0670 0.026 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N2 2.136(2) . ?
Rh1 N4 2.134(2) . ?
Rh1 C16 2.114(2) . ?
Rh1 C17 2.142(2) . ?
Rh1 C20 2.125(2) . ?
Rh1 C21 2.117(2) . ?
B1 H1 1.0000 . ?
B1 N1 1.557(3) . ?
B1 N3 1.565(3) . ?
B1 C1 1.601(3) . ?
N1 C2 1.365(3) . ?
N1 C3 1.385(3) . ?
N2 C2 1.353(3) . ?
N2 C8 1.350(3) . ?
N3 C9 1.362(3) . ?
N3 C10 1.382(3) . ?
N4 C9 1.350(3) . ?
N4 C15 1.352(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C5 1.424(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.360(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.428(4) . ?
C5 C6 1.388(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(4) . ?
C8 H8 0.9500 . ?
C9 C12 1.432(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.423(3) . ?
C12 C13 1.383(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(4) . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.391(3) . ?
C16 C23 1.522(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.526(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.525(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.516(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.411(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.523(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.534(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
Rh2 N6 2.1324(19) . ?
Rh2 N8 2.1455(19) . ?
Rh2 C39 2.118(2) . ?
Rh2 C40 2.117(2) . ?
Rh2 C43 2.138(2) . ?
Rh2 C44 2.122(2) . ?
B2 H2 1.0000 . ?
B2 N5 1.561(3) . ?
B2 N7 1.559(3) . ?
B2 C24 1.601(3) . ?
N5 C25 1.367(3) . ?
N5 C26 1.390(3) . ?
N6 C25 1.352(3) . ?
N6 C31 1.350(3) . ?
N7 C32 1.365(3) . ?
N7 C33 1.390(3) . ?
N8 C32 1.346(3) . ?
N8 C38 1.350(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.428(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.365(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.420(3) . ?
C28 C29 1.392(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(3) . ?
C31 H31 0.9500 . ?
C32 C35 1.425(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.363(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.424(3) . ?
C35 C36 1.392(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(3) . ?
C38 H38 0.9500 . ?
C39 H39 1.0000 . ?
C39 C40 1.412(3) . ?
C39 C46 1.521(3) . ?
C40 H40 1.0000 . ?
C40 C41 1.512(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.529(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.524(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.396(3) . ?
C44 H44 1.0000 . ?
C44 C45 1.512(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.534(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
Rh3 N10 2.1296(19) . ?
Rh3 N12 2.1416(19) . ?
Rh3 C62 2.126(2) . ?
Rh3 C63 2.119(2) . ?
Rh3 C66 2.143(2) . ?
Rh3 C67 2.117(2) . ?
B3 H3A 1.0000 . ?
B3 N9 1.559(3) . ?
B3 N11 1.565(3) . ?
B3 C47 1.603(3) . ?
N9 C48 1.364(3) . ?
N9 C49 1.389(3) . ?
N10 C48 1.351(3) . ?
N10 C54 1.353(3) . ?
N11 C55 1.361(3) . ?
N11 C56 1.392(3) . ?
N12 C55 1.346(3) . ?
N12 C61 1.347(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C51 1.424(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.359(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.425(4) . ?
C51 C52 1.392(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.391(3) . ?
C54 H54 0.9500 . ?
C55 C58 1.430(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.363(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.423(3) . ?
C58 C59 1.388(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.386(4) . ?
C61 H61 0.9500 . ?
C62 H62 1.0000 . ?
C62 C63 1.413(3) . ?
C62 C69 1.521(3) . ?
C63 H63 1.0000 . ?
C63 C64 1.522(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.526(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.525(3) . ?
C66 H66 1.0000 . ?
C66 C67 1.402(3) . ?
C67 H67 1.0000 . ?
C67 C68 1.515(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.533(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Rh1 C17 89.89(8) . . ?
N4 Rh1 N2 87.17(8) . . ?
N4 Rh1 C17 155.70(8) . . ?
C16 Rh1 N2 92.19(8) . . ?
C16 Rh1 N4 166.04(8) . . ?
C16 Rh1 C17 38.14(9) . . ?
C16 Rh1 C20 97.90(9) . . ?
C16 Rh1 C21 83.15(9) . . ?
C20 Rh1 N2 149.01(9) . . ?
C20 Rh1 N4 89.67(9) . . ?
C20 Rh1 C17 80.56(10) . . ?
C21 Rh1 N2 171.88(9) . . ?
C21 Rh1 N4 95.74(9) . . ?
C21 Rh1 C17 90.51(9) . . ?
C21 Rh1 C20 38.85(10) . . ?
N1 B1 H1 107.9 . . ?
N1 B1 N3 107.51(18) . . ?
N1 B1 C1 112.7(2) . . ?
N3 B1 H1 107.9 . . ?
N3 B1 C1 112.65(19) . . ?
C1 B1 H1 107.9 . . ?
C2 N1 B1 126.7(2) . . ?
C2 N1 C3 105.9(2) . . ?
C3 N1 B1 125.7(2) . . ?
C2 N2 Rh1 121.62(16) . . ?
C8 N2 Rh1 122.97(17) . . ?
C8 N2 C2 115.4(2) . . ?
C9 N3 B1 127.70(19) . . ?
C9 N3 C10 106.32(19) . . ?
C10 N3 B1 125.24(19) . . ?
C9 N4 Rh1 121.21(16) . . ?
C9 N4 C15 115.3(2) . . ?
C15 N4 Rh1 123.42(16) . . ?
B1 C1 H1A 109.5 . . ?
B1 C1 H1B 109.5 . . ?
B1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C5 110.1(2) . . ?
N2 C2 N1 125.6(2) . . ?
N2 C2 C5 124.3(2) . . ?
N1 C3 H3 124.0 . . ?
C4 C3 N1 112.1(2) . . ?
C4 C3 H3 124.0 . . ?
C3 C4 H4 126.8 . . ?
C3 C4 C5 106.5(2) . . ?
C5 C4 H4 126.8 . . ?
C2 C5 C4 105.5(2) . . ?
C6 C5 C2 118.1(2) . . ?
C6 C5 C4 136.4(2) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.9(2) . . ?
C7 C6 H6 121.1 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
N2 C8 C7 123.7(3) . . ?
N2 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
N3 C9 C12 109.8(2) . . ?
N4 C9 N3 126.2(2) . . ?
N4 C9 C12 124.1(2) . . ?
N3 C10 H10 124.0 . . ?
C11 C10 N3 112.0(2) . . ?
C11 C10 H10 124.0 . . ?
C10 C11 H11 126.9 . . ?
C10 C11 C12 106.2(2) . . ?
C12 C11 H11 126.9 . . ?
C11 C12 C9 105.8(2) . . ?
C13 C12 C9 118.4(2) . . ?
C13 C12 C11 135.8(2) . . ?
C12 C13 H13 121.2 . . ?
C12 C13 C14 117.7(2) . . ?
C14 C13 H13 121.2 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
N4 C15 C14 124.0(2) . . ?
N4 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
Rh1 C16 H16 114.1 . . ?
C17 C16 Rh1 72.03(13) . . ?
C17 C16 H16 114.1 . . ?
C17 C16 C23 125.3(2) . . ?
C23 C16 Rh1 109.01(16) . . ?
C23 C16 H16 114.1 . . ?
Rh1 C17 H17 114.3 . . ?
C16 C17 Rh1 69.83(13) . . ?
C16 C17 H17 114.3 . . ?
C16 C17 C18 122.2(2) . . ?
C18 C17 Rh1 114.33(16) . . ?
C18 C17 H17 114.3 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 C17 111.8(2) . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C18 112.2(2) . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
Rh1 C20 H20 113.7 . . ?
C19 C20 Rh1 112.92(18) . . ?
C19 C20 H20 113.7 . . ?
C21 C20 Rh1 70.27(14) . . ?
C21 C20 C19 124.8(2) . . ?
C21 C20 H20 113.7 . . ?
Rh1 C21 H21 114.4 . . ?
C20 C21 Rh1 70.88(14) . . ?
C20 C21 H21 114.4 . . ?
C20 C21 C22 122.9(2) . . ?
C22 C21 Rh1 112.38(16) . . ?
C22 C21 H21 114.4 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C21 C22 C23 112.5(2) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C16 C23 C22 113.11(19) . . ?
C16 C23 H23A 109.0 . . ?
C16 C23 H23B 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N6 Rh2 N8 87.77(7) . . ?
N6 Rh2 C43 155.84(8) . . ?
C39 Rh2 N6 96.02(8) . . ?
C39 Rh2 N8 173.71(8) . . ?
C39 Rh2 C43 90.10(9) . . ?
C39 Rh2 C44 82.41(9) . . ?
C40 Rh2 N6 89.42(8) . . ?
C40 Rh2 N8 146.47(8) . . ?
C40 Rh2 C39 38.95(9) . . ?
C40 Rh2 C43 80.72(9) . . ?
C40 Rh2 C44 97.85(9) . . ?
C43 Rh2 N8 88.45(8) . . ?
C44 Rh2 N6 165.86(8) . . ?
C44 Rh2 N8 92.69(8) . . ?
C44 Rh2 C43 38.24(9) . . ?
N5 B2 H2 107.7 . . ?
N5 B2 C24 112.33(19) . . ?
N7 B2 H2 107.7 . . ?
N7 B2 N5 108.75(18) . . ?
N7 B2 C24 112.37(19) . . ?
C24 B2 H2 107.7 . . ?
C25 N5 B2 127.68(19) . . ?
C25 N5 C26 105.98(18) . . ?
C26 N5 B2 125.89(19) . . ?
C25 N6 Rh2 121.53(15) . . ?
C31 N6 Rh2 123.43(15) . . ?
C31 N6 C25 115.03(19) . . ?
C32 N7 B2 126.86(19) . . ?
C32 N7 C33 105.91(19) . . ?
C33 N7 B2 126.41(19) . . ?
C32 N8 Rh2 121.67(15) . . ?
C32 N8 C38 115.8(2) . . ?
C38 N8 Rh2 122.39(15) . . ?
B2 C24 H24A 109.5 . . ?
B2 C24 H24B 109.5 . . ?
B2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C28 109.9(2) . . ?
N6 C25 N5 125.7(2) . . ?
N6 C25 C28 124.4(2) . . ?
N5 C26 H26 124.1 . . ?
C27 C26 N5 111.7(2) . . ?
C27 C26 H26 124.1 . . ?
C26 C27 H27 126.6 . . ?
C26 C27 C28 106.7(2) . . ?
C28 C27 H27 126.6 . . ?
C27 C28 C25 105.7(2) . . ?
C29 C28 C25 118.2(2) . . ?
C29 C28 C27 136.1(2) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 C28 117.8(2) . . ?
C30 C29 H29 121.1 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(2) . . ?
C31 C30 H30 119.9 . . ?
N6 C31 C30 124.4(2) . . ?
N6 C31 H31 117.8 . . ?
C30 C31 H31 117.8 . . ?
N7 C32 C35 110.1(2) . . ?
N8 C32 N7 125.8(2) . . ?
N8 C32 C35 124.1(2) . . ?
N7 C33 H33 124.1 . . ?
C34 C33 N7 111.7(2) . . ?
C34 C33 H33 124.1 . . ?
C33 C34 H34 126.7 . . ?
C33 C34 C35 106.7(2) . . ?
C35 C34 H34 126.7 . . ?
C34 C35 C32 105.6(2) . . ?
C36 C35 C32 118.1(2) . . ?
C36 C35 C34 136.3(2) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 C35 117.9(2) . . ?
C37 C36 H36 121.0 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.1(2) . . ?
C38 C37 H37 119.9 . . ?
N8 C38 C37 123.8(2) . . ?
N8 C38 H38 118.1 . . ?
C37 C38 H38 118.1 . . ?
Rh2 C39 H39 114.3 . . ?
C40 C39 Rh2 70.50(13) . . ?
C40 C39 H39 114.3 . . ?
C40 C39 C46 122.7(2) . . ?
C46 C39 Rh2 113.06(15) . . ?
C46 C39 H39 114.3 . . ?
Rh2 C40 H40 113.9 . . ?
C39 C40 Rh2 70.55(13) . . ?
C39 C40 H40 113.9 . . ?
C39 C40 C41 123.9(2) . . ?
C41 C40 Rh2 113.22(15) . . ?
C41 C40 H40 113.9 . . ?
C40 C41 H41A 109.1 . . ?
C40 C41 H41B 109.1 . . ?
C40 C41 C42 112.32(19) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 C41 112.01(19) . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
Rh2 C43 H43 114.0 . . ?
C42 C43 Rh2 114.35(15) . . ?
C42 C43 H43 114.0 . . ?
C44 C43 Rh2 70.26(13) . . ?
C44 C43 C42 122.8(2) . . ?
C44 C43 H43 114.0 . . ?
Rh2 C44 H44 114.1 . . ?
C43 C44 Rh2 71.50(13) . . ?
C43 C44 H44 114.1 . . ?
C43 C44 C45 125.5(2) . . ?
C45 C44 Rh2 109.45(15) . . ?
C45 C44 H44 114.1 . . ?
C44 C45 H45A 109.0 . . ?
C44 C45 H45B 109.0 . . ?
C44 C45 C46 112.92(19) . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C39 C46 C45 111.80(19) . . ?
C39 C46 H46A 109.3 . . ?
C39 C46 H46B 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
N10 Rh3 N12 87.32(7) . . ?
N10 Rh3 C66 156.36(9) . . ?
N12 Rh3 C66 89.42(8) . . ?
C62 Rh3 N10 95.65(8) . . ?
C62 Rh3 N12 173.51(8) . . ?
C62 Rh3 C66 90.13(9) . . ?
C63 Rh3 N10 89.58(8) . . ?
C63 Rh3 N12 147.19(8) . . ?
C63 Rh3 C62 38.89(9) . . ?
C63 Rh3 C66 80.59(9) . . ?
C67 Rh3 N10 165.15(8) . . ?
C67 Rh3 N12 92.86(8) . . ?
C67 Rh3 C62 82.79(9) . . ?
C67 Rh3 C63 98.12(9) . . ?
C67 Rh3 C66 38.43(9) . . ?
N9 B3 H3A 108.1 . . ?
N9 B3 N11 108.45(18) . . ?
N9 B3 C47 112.25(19) . . ?
N11 B3 H3A 108.1 . . ?
N11 B3 C47 111.73(19) . . ?
C47 B3 H3A 108.1 . . ?
C48 N9 B3 127.78(19) . . ?
C48 N9 C49 105.76(19) . . ?
C49 N9 B3 125.71(19) . . ?
C48 N10 Rh3 121.79(15) . . ?
C48 N10 C54 115.5(2) . . ?
C54 N10 Rh3 122.71(16) . . ?
C55 N11 B3 127.42(18) . . ?
C55 N11 C56 106.09(19) . . ?
C56 N11 B3 125.88(19) . . ?
C55 N12 Rh3 121.80(15) . . ?
C55 N12 C61 115.7(2) . . ?
C61 N12 Rh3 122.48(16) . . ?
B3 C47 H47A 109.5 . . ?
B3 C47 H47B 109.5 . . ?
B3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N9 C48 C51 110.3(2) . . ?
N10 C48 N9 125.7(2) . . ?
N10 C48 C51 124.0(2) . . ?
N9 C49 H49 124.1 . . ?
C50 C49 N9 111.8(2) . . ?
C50 C49 H49 124.1 . . ?
C49 C50 H50 126.6 . . ?
C49 C50 C51 106.8(2) . . ?
C51 C50 H50 126.6 . . ?
C48 C51 C50 105.3(2) . . ?
C52 C51 C48 118.5(2) . . ?
C52 C51 C50 136.2(2) . . ?
C51 C52 H52 121.2 . . ?
C53 C52 C51 117.6(2) . . ?
C53 C52 H52 121.2 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.5(2) . . ?
C54 C53 H53 119.8 . . ?
N10 C54 C53 123.9(2) . . ?
N10 C54 H54 118.1 . . ?
C53 C54 H54 118.1 . . ?
N11 C55 C58 109.9(2) . . ?
N12 C55 N11 126.0(2) . . ?
N12 C55 C58 124.2(2) . . ?
N11 C56 H56 124.1 . . ?
C57 C56 N11 111.8(2) . . ?
C57 C56 H56 124.1 . . ?
C56 C57 H57 126.7 . . ?
C56 C57 C58 106.5(2) . . ?
C58 C57 H57 126.7 . . ?
C57 C58 C55 105.7(2) . . ?
C59 C58 C55 118.0(2) . . ?
C59 C58 C57 136.2(2) . . ?
C58 C59 H59 121.1 . . ?
C60 C59 C58 117.7(2) . . ?
C60 C59 H59 121.1 . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.5(2) . . ?
C61 C60 H60 119.8 . . ?
N12 C61 C60 123.9(2) . . ?
N12 C61 H61 118.0 . . ?
C60 C61 H61 118.0 . . ?
Rh3 C62 H62 114.3 . . ?
C63 C62 Rh3 70.30(13) . . ?
C63 C62 H62 114.3 . . ?
C63 C62 C69 123.4(2) . . ?
C69 C62 Rh3 112.37(15) . . ?
C69 C62 H62 114.3 . . ?
Rh3 C63 H63 113.7 . . ?
C62 C63 Rh3 70.81(13) . . ?
C62 C63 H63 113.7 . . ?
C62 C63 C64 125.0(2) . . ?
C64 C63 Rh3 112.40(16) . . ?
C64 C63 H63 113.7 . . ?
C63 C64 H64A 109.2 . . ?
C63 C64 H64B 109.2 . . ?
C63 C64 C65 112.25(19) . . ?
H64A C64 H64B 107.9 . . ?
C65 C64 H64A 109.2 . . ?
C65 C64 H64B 109.2 . . ?
C64 C65 H65A 109.4 . . ?
C64 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C66 C65 C64 111.22(19) . . ?
C66 C65 H65A 109.4 . . ?
C66 C65 H65B 109.4 . . ?
Rh3 C66 H66 114.0 . . ?
C65 C66 Rh3 114.54(16) . . ?
C65 C66 H66 114.0 . . ?
C67 C66 Rh3 69.79(13) . . ?
C67 C66 C65 123.0(2) . . ?
C67 C66 H66 114.0 . . ?
Rh3 C67 H67 114.2 . . ?
C66 C67 Rh3 71.78(13) . . ?
C66 C67 H67 114.2 . . ?
C66 C67 C68 125.1(2) . . ?
C68 C67 Rh3 109.28(16) . . ?
C68 C67 H67 114.2 . . ?
C67 C68 H68A 109.0 . . ?
C67 C68 H68B 109.0 . . ?
C67 C68 C69 113.11(19) . . ?
H68A C68 H68B 107.8 . . ?
C69 C68 H68A 109.0 . . ?
C69 C68 H68B 109.0 . . ?
C62 C69 C68 112.42(19) . . ?
C62 C69 H69A 109.1 . . ?
C62 C69 H69B 109.1 . . ?
C68 C69 H69A 109.1 . . ?
C68 C69 H69B 109.1 . . ?
H69A C69 H69B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 N2 C2 N1 3.0(3) . . . . ?
Rh1 N2 C2 C5 -177.85(17) . . . . ?
Rh1 N2 C8 C7 177.7(2) . . . . ?
Rh1 N4 C9 N3 2.1(3) . . . . ?
Rh1 N4 C9 C12 -177.78(17) . . . . ?
Rh1 N4 C15 C14 177.3(2) . . . . ?
Rh1 C16 C17 C18 106.7(2) . . . . ?
Rh1 C16 C23 C22 -34.7(2) . . . . ?
Rh1 C17 C18 C19 -15.1(3) . . . . ?
Rh1 C20 C21 C22 104.8(2) . . . . ?
Rh1 C21 C22 C23 -10.3(3) . . . . ?
B1 N1 C2 N2 12.8(4) . . . . ?
B1 N1 C2 C5 -166.5(2) . . . . ?
B1 N1 C3 C4 166.8(2) . . . . ?
B1 N3 C9 N4 -9.4(4) . . . . ?
B1 N3 C9 C12 170.5(2) . . . . ?
B1 N3 C10 C11 -171.2(2) . . . . ?
N1 B1 N3 C9 -82.2(3) . . . . ?
N1 B1 N3 C10 86.5(3) . . . . ?
N1 C2 C5 C4 0.4(3) . . . . ?
N1 C2 C5 C6 179.7(2) . . . . ?
N1 C3 C4 C5 -0.6(3) . . . . ?
N2 C2 C5 C4 -178.9(2) . . . . ?
N2 C2 C5 C6 0.4(4) . . . . ?
N3 B1 N1 C2 75.2(3) . . . . ?
N3 B1 N1 C3 -87.8(3) . . . . ?
N3 C9 C12 C11 0.3(3) . . . . ?
N3 C9 C12 C13 -179.4(2) . . . . ?
N3 C10 C11 C12 0.7(3) . . . . ?
N4 C9 C12 C11 -179.8(2) . . . . ?
N4 C9 C12 C13 0.5(4) . . . . ?
C1 B1 N1 C2 -160.1(2) . . . . ?
C1 B1 N1 C3 36.9(3) . . . . ?
C1 B1 N3 C9 153.0(2) . . . . ?
C1 B1 N3 C10 -38.3(3) . . . . ?
C2 N1 C3 C4 0.8(3) . . . . ?
C2 N2 C8 C7 -0.9(4) . . . . ?
C2 C5 C6 C7 -1.4(4) . . . . ?
C3 N1 C2 N2 178.5(2) . . . . ?
C3 N1 C2 C5 -0.7(3) . . . . ?
C3 C4 C5 C2 0.1(3) . . . . ?
C3 C4 C5 C6 -179.0(3) . . . . ?
C4 C5 C6 C7 177.6(3) . . . . ?
C5 C6 C7 C8 1.3(4) . . . . ?
C6 C7 C8 N2 -0.1(4) . . . . ?
C8 N2 C2 N1 -178.4(2) . . . . ?
C8 N2 C2 C5 0.7(3) . . . . ?
C9 N3 C10 C11 -0.5(3) . . . . ?
C9 N4 C15 C14 0.2(4) . . . . ?
C9 C12 C13 C14 0.0(4) . . . . ?
C10 N3 C9 N4 -179.8(2) . . . . ?
C10 N3 C9 C12 0.1(2) . . . . ?
C10 C11 C12 C9 -0.6(3) . . . . ?
C10 C11 C12 C13 179.0(3) . . . . ?
C11 C12 C13 C14 -179.5(3) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C13 C14 C15 N4 0.4(5) . . . . ?
C15 N4 C9 N3 179.3(2) . . . . ?
C15 N4 C9 C12 -0.6(3) . . . . ?
C16 C17 C18 C19 -95.7(3) . . . . ?
C17 C16 C23 C22 46.3(3) . . . . ?
C17 C18 C19 C20 29.6(3) . . . . ?
C18 C19 C20 Rh1 -31.1(3) . . . . ?
C18 C19 C20 C21 50.1(3) . . . . ?
C19 C20 C21 Rh1 -104.8(2) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C21 C22 C23 -91.4(3) . . . . ?
C21 C22 C23 C16 30.0(3) . . . . ?
C23 C16 C17 Rh1 -100.9(2) . . . . ?
C23 C16 C17 C18 5.8(4) . . . . ?
Rh2 N6 C25 N5 1.0(3) . . . . ?
Rh2 N6 C25 C28 -178.20(16) . . . . ?
Rh2 N6 C31 C30 179.03(19) . . . . ?
Rh2 N8 C32 N7 -5.8(3) . . . . ?
Rh2 N8 C32 C35 175.12(16) . . . . ?
Rh2 N8 C38 C37 -174.92(18) . . . . ?
Rh2 C39 C40 C41 105.5(2) . . . . ?
Rh2 C39 C46 C45 12.1(3) . . . . ?
Rh2 C40 C41 C42 29.8(2) . . . . ?
Rh2 C43 C44 C45 101.1(2) . . . . ?
Rh2 C44 C45 C46 35.4(2) . . . . ?
B2 N5 C25 N6 8.0(4) . . . . ?
B2 N5 C25 C28 -172.7(2) . . . . ?
B2 N5 C26 C27 173.0(2) . . . . ?
B2 N7 C32 N8 -8.6(3) . . . . ?
B2 N7 C32 C35 170.6(2) . . . . ?
B2 N7 C33 C34 -170.7(2) . . . . ?
N5 B2 N7 C32 -78.2(3) . . . . ?
N5 B2 N7 C33 89.9(3) . . . . ?
N5 C25 C28 C27 -0.1(2) . . . . ?
N5 C25 C28 C29 179.3(2) . . . . ?
N5 C26 C27 C28 -0.3(3) . . . . ?
N6 C25 C28 C27 179.2(2) . . . . ?
N6 C25 C28 C29 -1.4(3) . . . . ?
N7 B2 N5 C25 82.1(3) . . . . ?
N7 B2 N5 C26 -89.2(2) . . . . ?
N7 C32 C35 C34 -0.3(2) . . . . ?
N7 C32 C35 C36 -179.2(2) . . . . ?
N7 C33 C34 C35 0.4(3) . . . . ?
N8 C32 C35 C34 178.9(2) . . . . ?
N8 C32 C35 C36 -0.1(3) . . . . ?
C24 B2 N5 C25 -152.9(2) . . . . ?
C24 B2 N5 C26 35.9(3) . . . . ?
C24 B2 N7 C32 156.8(2) . . . . ?
C24 B2 N7 C33 -35.1(3) . . . . ?
C25 N5 C26 C27 0.2(3) . . . . ?
C25 N6 C31 C30 -1.4(3) . . . . ?
C25 C28 C29 C30 -0.4(3) . . . . ?
C26 N5 C25 N6 -179.3(2) . . . . ?
C26 N5 C25 C28 0.0(2) . . . . ?
C26 C27 C28 C25 0.3(3) . . . . ?
C26 C27 C28 C29 -179.0(3) . . . . ?
C27 C28 C29 C30 178.8(3) . . . . ?
C28 C29 C30 C31 1.1(4) . . . . ?
C29 C30 C31 N6 -0.2(4) . . . . ?
C31 N6 C25 N5 -178.6(2) . . . . ?
C31 N6 C25 C28 2.2(3) . . . . ?
C32 N7 C33 C34 -0.6(3) . . . . ?
C32 N8 C38 C37 1.5(3) . . . . ?
C32 C35 C36 C37 1.3(3) . . . . ?
C33 N7 C32 N8 -178.6(2) . . . . ?
C33 N7 C32 C35 0.5(2) . . . . ?
C33 C34 C35 C32 0.0(3) . . . . ?
C33 C34 C35 C36 178.6(3) . . . . ?
C34 C35 C36 C37 -177.2(3) . . . . ?
C35 C36 C37 C38 -1.2(3) . . . . ?
C36 C37 C38 N8 -0.3(4) . . . . ?
C38 N8 C32 N7 177.7(2) . . . . ?
C38 N8 C32 C35 -1.3(3) . . . . ?
C39 C40 C41 C42 -51.6(3) . . . . ?
C40 C39 C46 C45 93.0(3) . . . . ?
C40 C41 C42 C43 -27.4(3) . . . . ?
C41 C42 C43 Rh2 12.9(3) . . . . ?
C41 C42 C43 C44 94.3(3) . . . . ?
C42 C43 C44 Rh2 -106.9(2) . . . . ?
C42 C43 C44 C45 -5.7(4) . . . . ?
C43 C44 C45 C46 -45.3(3) . . . . ?
C44 C45 C46 C39 -31.5(3) . . . . ?
C46 C39 C40 Rh2 -105.5(2) . . . . ?
C46 C39 C40 C41 0.0(3) . . . . ?
Rh3 N10 C48 N9 -4.0(3) . . . . ?
Rh3 N10 C48 C51 177.43(17) . . . . ?
Rh3 N10 C54 C53 -177.40(18) . . . . ?
Rh3 N12 C55 N11 2.4(3) . . . . ?
Rh3 N12 C55 C58 -177.00(17) . . . . ?
Rh3 N12 C61 C60 177.6(2) . . . . ?
Rh3 C62 C63 C64 -104.4(2) . . . . ?
Rh3 C62 C69 C68 -10.8(3) . . . . ?
Rh3 C63 C64 C65 -32.7(2) . . . . ?
Rh3 C66 C67 C68 -101.1(2) . . . . ?
Rh3 C67 C68 C69 -35.0(2) . . . . ?
B3 N9 C48 N10 -8.0(4) . . . . ?
B3 N9 C48 C51 170.7(2) . . . . ?
B3 N9 C49 C50 -171.2(2) . . . . ?
B3 N11 C55 N12 9.4(4) . . . . ?
B3 N11 C55 C58 -171.1(2) . . . . ?
B3 N11 C56 C57 171.7(2) . . . . ?
N9 B3 N11 C55 78.9(3) . . . . ?
N9 B3 N11 C56 -90.9(2) . . . . ?
N9 C48 C51 C50 0.1(3) . . . . ?
N9 C48 C51 C52 -178.8(2) . . . . ?
N9 C49 C50 C51 0.5(3) . . . . ?
N10 C48 C51 C50 178.9(2) . . . . ?
N10 C48 C51 C52 0.0(3) . . . . ?
N11 B3 N9 C48 -79.6(3) . . . . ?
N11 B3 N9 C49 89.2(3) . . . . ?
N11 C55 C58 C57 -0.6(3) . . . . ?
N11 C55 C58 C59 179.6(2) . . . . ?
N11 C56 C57 C58 -0.5(3) . . . . ?
N12 C55 C58 C57 178.9(2) . . . . ?
N12 C55 C58 C59 -0.9(4) . . . . ?
C47 B3 N9 C48 156.5(2) . . . . ?
C47 B3 N9 C49 -34.8(3) . . . . ?
C47 B3 N11 C55 -156.9(2) . . . . ?
C47 B3 N11 C56 33.3(3) . . . . ?
C48 N9 C49 C50 -0.5(3) . . . . ?
C48 N10 C54 C53 1.9(3) . . . . ?
C48 C51 C52 C53 1.9(3) . . . . ?
C49 N9 C48 N10 -178.5(2) . . . . ?
C49 N9 C48 C51 0.2(2) . . . . ?
C49 C50 C51 C48 -0.4(3) . . . . ?
C49 C50 C51 C52 178.2(3) . . . . ?
C50 C51 C52 C53 -176.5(3) . . . . ?
C51 C52 C53 C54 -1.9(4) . . . . ?
C52 C53 C54 N10 0.0(4) . . . . ?
C54 N10 C48 N9 176.7(2) . . . . ?
C54 N10 C48 C51 -1.9(3) . . . . ?
C55 N11 C56 C57 0.1(3) . . . . ?
C55 N12 C61 C60 -0.3(4) . . . . ?
C55 C58 C59 C60 0.2(4) . . . . ?
C56 N11 C55 N12 -179.2(2) . . . . ?
C56 N11 C55 C58 0.3(2) . . . . ?
C56 C57 C58 C55 0.7(3) . . . . ?
C56 C57 C58 C59 -179.7(3) . . . . ?
C57 C58 C59 C60 -179.5(3) . . . . ?
C58 C59 C60 C61 0.4(4) . . . . ?
C59 C60 C61 N12 -0.4(4) . . . . ?
C61 N12 C55 N11 -179.7(2) . . . . ?
C61 N12 C55 C58 0.9(3) . . . . ?
C62 C63 C64 C65 48.9(3) . . . . ?
C63 C62 C69 C68 -91.4(3) . . . . ?
C63 C64 C65 C66 30.6(3) . . . . ?
C64 C65 C66 Rh3 -15.0(3) . . . . ?
C64 C65 C66 C67 -96.0(3) . . . . ?
C65 C66 C67 Rh3 106.8(2) . . . . ?
C65 C66 C67 C68 5.6(4) . . . . ?
C66 C67 C68 C69 45.9(3) . . . . ?
C67 C68 C69 C62 30.5(3) . . . . ?
C69 C62 C63 Rh3 104.4(2) . . . . ?
C69 C62 C63 C64 -0.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
