# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1029305'
_audit_update_record             
;
2014-10-15 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         298.37

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.517(2)
_cell_length_b                   8.4691(13)
_cell_length_c                   23.518(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3090.6(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1894
_cell_measurement_theta_min      2.6252
_cell_measurement_theta_max      19.9010
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264

_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  1.00

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            40066
_diffrn_reflns_av_R_equivalents  0.1547
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_full        27.12
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
;

_reflns_number_total             3411
_reflns_number_gt                1982
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1733
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_number_reflns         3411
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+2.5947P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 -0.03645(18) 0.1449(4) 0.25334(11) 0.0256(7) Uani d . . . 1 . .
H H1A -0.0744 0.235 0.2438 0.031 Uiso calc U . R 1 . .
H H1B -0.0726 0.0506 0.2603 0.031 Uiso calc U . R 1 . .
C C2 0.02843(18) 0.1137(3) 0.20516(12) 0.0264(7) Uani d . . . 1 . .
H H2A 0.0404 -0.0005 0.201 0.032 Uiso calc U . R 1 . .
H H2B 0.0074 0.156 0.1685 0.032 Uiso calc U . R 1 . .
C C3 0.10697(18) 0.2021(3) 0.22547(11) 0.0214(6) Uani d . . . 1 . .
C C4 0.17989(18) 0.2499(3) 0.19609(11) 0.0258(7) Uani d . . . 1 . .
H H4 0.1876 0.2228 0.1572 0.031 Uiso calc U . R 1 . .
C C5 0.24165(19) 0.3385(3) 0.22496(11) 0.0267(7) Uani d . . . 1 . .
H H5 0.2924 0.3706 0.2056 0.032 Uiso calc U . R 1 . .
C C6 0.23039(18) 0.3807(3) 0.28125(11) 0.0250(7) Uani d . . . 1 . .
H H6 0.2732 0.4427 0.2995 0.03 Uiso calc U . R 1 . .
C C7 0.15719(17) 0.3340(3) 0.31209(11) 0.0204(6) Uani d . . . 1 . .
C C8 0.09793(17) 0.2398(3) 0.28268(11) 0.0199(6) Uani d . . . 1 . .
C C9 0.01605(17) 0.0759(3) 0.35030(11) 0.0202(6) Uani d . . . 1 . .
C C10 -0.06215(19) 0.0228(3) 0.37236(12) 0.0261(7) Uani d . . . 1 . .
H H10 -0.1152 0.0541 0.3556 0.031 Uiso calc U . R 1 . .
C C11 -0.0611(2) -0.0761(3) 0.41899(12) 0.0304(7) Uani d . . . 1 . .
H H11 -0.1136 -0.1127 0.4351 0.036 Uiso calc U . R 1 . .
C C12 0.0175(2) -0.1218(4) 0.44214(12) 0.0317(7) Uani d . . . 1 . .
H H12 0.0202 -0.1913 0.4738 0.038 Uiso calc U . R 1 . .
C C13 0.0909(2) -0.0631(3) 0.41778(12) 0.0308(7) Uani d . . . 1 . .
H H13 0.1447 -0.0925 0.434 0.037 Uiso calc U . R 1 . .
C C14 0.14120(17) 0.3844(3) 0.37063(11) 0.0207(6) Uani d . . . 1 . .
H H14 0.0931 0.3382 0.3893 0.025 Uiso calc U . R 1 . .
C C15 0.18717(18) 0.4888(3) 0.40063(11) 0.0217(6) Uani d . . . 1 . .
H H15 0.2335 0.5398 0.3817 0.026 Uiso calc U . R 1 . .
C C16 0.17218(17) 0.5315(3) 0.46029(11) 0.0200(6) Uani d . . . 1 . .
C C17 0.11140(18) 0.4548(3) 0.49475(11) 0.0239(7) Uani d . . . 1 . .
H H17 0.0784 0.3704 0.4795 0.029 Uiso calc U . R 1 . .
C C18 0.09894(19) 0.5003(3) 0.55039(12) 0.0271(7) Uani d . . . 1 . .
H H18 0.0578 0.4462 0.5731 0.033 Uiso calc U . R 1 . .
C C19 0.14545(19) 0.6237(3) 0.57355(12) 0.0278(7) Uani d . . . 1 . .
H H19 0.1357 0.6554 0.6118 0.033 Uiso calc U . R 1 . .
C C20 0.20634(18) 0.7008(3) 0.54069(12) 0.0270(7) Uani d . . . 1 . .
H H20 0.2388 0.7855 0.5563 0.032 Uiso calc U . R 1 . .
C C21 0.21981(18) 0.6537(3) 0.48484(11) 0.0242(6) Uani d . . . 1 . .
H H21 0.2624 0.7059 0.4628 0.029 Uiso calc U . R 1 . .
N N1 0.01736(14) 0.1819(3) 0.30418(9) 0.0215(5) Uani d . . . 1 . .
N N2 0.09199(15) 0.0336(3) 0.37223(10) 0.0265(6) Uani d . . . 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.492(3) ?
C1 C2 . 1.539(4) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 C3 . 1.508(4) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.386(4) ?
C3 C8 . 1.390(4) ?
C4 C5 . 1.394(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.382(4) ?
C5 H5 . 0.95 ?
C6 C7 . 1.404(4) ?
C6 H6 . 0.95 ?
C7 C8 . 1.400(4) ?
C7 C14 . 1.463(4) ?
C8 N1 . 1.435(3) ?
C9 N2 . 1.335(3) ?
C9 C10 . 1.394(4) ?
C9 N1 . 1.408(3) ?
C10 C11 . 1.380(4) ?
C10 H10 . 0.95 ?
C11 C12 . 1.391(4) ?
C11 H11 . 0.95 ?
C12 C13 . 1.368(4) ?
C12 H12 . 0.95 ?
C13 N2 . 1.349(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.337(4) ?
C14 H14 . 0.95 ?
C15 C16 . 1.467(4) ?
C15 H15 . 0.95 ?
C16 C21 . 1.397(4) ?
C16 C17 . 1.403(4) ?
C17 C18 . 1.378(4) ?
C17 H17 . 0.95 ?
C18 C19 . 1.382(4) ?
C18 H18 . 0.95 ?
C19 C20 . 1.384(4) ?
C19 H19 . 0.95 ?
C20 C21 . 1.388(4) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 105.1(2) ?
N1 C1 H1A . . 110.7 ?
C2 C1 H1A . . 110.7 ?
N1 C1 H1B . . 110.7 ?
C2 C1 H1B . . 110.7 ?
H1A C1 H1B . . 108.8 ?
C3 C2 C1 . . 102.1(2) ?
C3 C2 H2A . . 111.3 ?
C1 C2 H2A . . 111.3 ?
C3 C2 H2B . . 111.3 ?
C1 C2 H2B . . 111.3 ?
H2A C2 H2B . . 109.2 ?
C4 C3 C8 . . 119.8(3) ?
C4 C3 C2 . . 130.3(3) ?
C8 C3 C2 . . 109.8(2) ?
C3 C4 C5 . . 118.4(3) ?
C3 C4 H4 . . 120.8 ?
C5 C4 H4 . . 120.8 ?
C6 C5 C4 . . 121.2(3) ?
C6 C5 H5 . . 119.4 ?
C4 C5 H5 . . 119.4 ?
C5 C6 C7 . . 121.6(3) ?
C5 C6 H6 . . 119.2 ?
C7 C6 H6 . . 119.2 ?
C8 C7 C6 . . 115.9(2) ?
C8 C7 C14 . . 121.3(2) ?
C6 C7 C14 . . 122.8(2) ?
C3 C8 C7 . . 122.9(2) ?
C3 C8 N1 . . 110.5(2) ?
C7 C8 N1 . . 126.4(2) ?
N2 C9 C10 . . 122.6(2) ?
N2 C9 N1 . . 117.1(2) ?
C10 C9 N1 . . 120.3(2) ?
C11 C10 C9 . . 118.8(3) ?
C11 C10 H10 . . 120.6 ?
C9 C10 H10 . . 120.6 ?
C10 C11 C12 . . 119.3(3) ?
C10 C11 H11 . . 120.3 ?
C12 C11 H11 . . 120.3 ?
C13 C12 C11 . . 117.7(3) ?
C13 C12 H12 . . 121.1 ?
C11 C12 H12 . . 121.1 ?
N2 C13 C12 . . 124.3(3) ?
N2 C13 H13 . . 117.9 ?
C12 C13 H13 . . 117.9 ?
C15 C14 C7 . . 126.8(3) ?
C15 C14 H14 . . 116.6 ?
C7 C14 H14 . . 116.6 ?
C14 C15 C16 . . 125.6(3) ?
C14 C15 H15 . . 117.2 ?
C16 C15 H15 . . 117.2 ?
C21 C16 C17 . . 117.4(2) ?
C21 C16 C15 . . 119.6(2) ?
C17 C16 C15 . . 123.0(2) ?
C18 C17 C16 . . 120.9(3) ?
C18 C17 H17 . . 119.5 ?
C16 C17 H17 . . 119.5 ?
C17 C18 C19 . . 120.8(3) ?
C17 C18 H18 . . 119.6 ?
C19 C18 H18 . . 119.6 ?
C18 C19 C20 . . 119.5(3) ?
C18 C19 H19 . . 120.2 ?
C20 C19 H19 . . 120.2 ?
C19 C20 C21 . . 119.7(3) ?
C19 C20 H20 . . 120.1 ?
C21 C20 H20 . . 120.1 ?
C20 C21 C16 . . 121.6(3) ?
C20 C21 H21 . . 119.2 ?
C16 C21 H21 . . 119.2 ?
C9 N1 C8 . . 120.1(2) ?
C9 N1 C1 . . 118.4(2) ?
C8 N1 C1 . . 106.1(2) ?
C9 N2 C13 . . 117.3(2) ?


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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1029306'
_audit_update_record             
;
2014-10-15 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H34 N2 Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         390.63

_chemical_melting_point          ?

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

_cell_length_a                   7.7419(3)
_cell_length_b                   14.8215(6)
_cell_length_c                   21.0488(8)
_cell_angle_alpha                75.571(2)
_cell_angle_beta                 80.3817(19)
_cell_angle_gamma                85.172(2)
_cell_volume                     2303.92(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9805
_cell_measurement_theta_min      2.7781
_cell_measurement_theta_max      27.8186
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848

_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

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

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            31674
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_full        27.92
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             10682
_reflns_number_gt                7960
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1425
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_number_reflns         10682
_refine_ls_number_parameters     519
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+1.4957P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.4072(3) 0.15873(13) 0.42084(9) 0.0188(4) Uani d . . . 1 . .
H H1 0.5102 0.1876 0.4296 0.023 Uiso calc U . R 1 . .
C C2 0.3172(2) 0.09586(13) 0.48607(9) 0.0184(4) Uani d . . . 1 . .
H H2A 0.3955 0.081 0.5203 0.022 Uiso calc U . R 1 . .
H H2B 0.2068 0.1262 0.5035 0.022 Uiso calc U . R 1 . .
C C3 0.2814(2) 0.00947(13) 0.46577(9) 0.0161(4) Uani d . . . 1 . .
C C4 0.1819(2) -0.06535(13) 0.50065(9) 0.0185(4) Uani d . . . 1 . .
H H4 0.125 -0.0679 0.5447 0.022 Uiso calc U . R 1 . .
C C5 0.1667(2) -0.13726(13) 0.46987(9) 0.0193(4) Uani d . . . 1 . .
H H5 0.1031 -0.1904 0.4939 0.023 Uiso calc U . R 1 . .
C C6 0.2434(2) -0.13159(12) 0.40478(9) 0.0182(4) Uani d . . . 1 . .
H H6 0.2279 -0.18 0.3842 0.022 Uiso calc U . R 1 . .
C C7 0.3442(2) -0.05547(12) 0.36840(9) 0.0154(4) Uani d . . . 1 . .
C C8 0.3698(2) 0.01272(12) 0.40161(9) 0.0149(4) Uani d . . . 1 . .
C C9 0.2841(3) 0.23439(14) 0.38782(11) 0.0298(5) Uani d . . . 1 . .
H H9A 0.3457 0.2691 0.3454 0.045 Uiso calc U . R 1 . .
H H9B 0.2449 0.2771 0.4167 0.045 Uiso calc U . R 1 . .
H H9C 0.1823 0.2059 0.3801 0.045 Uiso calc U . R 1 . .
C C10 0.6441(2) 0.09344(13) 0.34701(9) 0.0159(4) Uani d . . . 1 . .
C C11 0.7407(2) 0.01241(13) 0.33749(9) 0.0175(4) Uani d . . . 1 . .
H H11 0.6872 -0.046 0.3492 0.021 Uiso calc U . R 1 . .
C C12 0.9159(3) 0.01963(14) 0.31060(9) 0.0225(4) Uani d . . . 1 . .
H H12 0.9848 -0.0342 0.3038 0.027 Uiso calc U . R 1 . .
C C13 0.9908(3) 0.10615(15) 0.29347(10) 0.0245(4) Uani d . . . 1 . .
H H13 1.1112 0.1127 0.2752 0.029 Uiso calc U . R 1 . .
C C14 0.8846(3) 0.18191(14) 0.30390(10) 0.0229(4) Uani d . . . 1 . .
H H14 0.9352 0.2411 0.2919 0.028 Uiso calc U . R 1 . .
C C15 0.4084(2) -0.04715(12) 0.29918(9) 0.0174(4) Uani d . . . 1 . .
C C16 0.4576(2) -0.04061(13) 0.24077(9) 0.0190(4) Uani d . . . 1 . .
C C17 0.7317(2) 0.04481(13) 0.12708(10) 0.0204(4) Uani d . . . 1 . .
H H17 0.8328 0.0083 0.1467 0.025 Uiso calc U . R 1 . .
C C18 0.7041(3) 0.13294(15) 0.15390(11) 0.0315(5) Uani d . . . 1 . .
H H18A 0.8158 0.1634 0.1464 0.047 Uiso calc U . R 1 . .
H H18B 0.6603 0.116 0.2016 0.047 Uiso calc U . R 1 . .
H H18C 0.6186 0.1758 0.1309 0.047 Uiso calc U . R 1 . .
C C19 0.7895(3) 0.07021(16) 0.05159(10) 0.0299(5) Uani d . . . 1 . .
H H19A 0.6946 0.1065 0.0299 0.045 Uiso calc U . R 1 . .
H H19B 0.8168 0.013 0.0358 0.045 Uiso calc U . R 1 . .
H H19C 0.894 0.1074 0.0409 0.045 Uiso calc U . R 1 . .
C C20 0.6137(3) -0.15845(13) 0.14851(9) 0.0214(4) Uani d . . . 1 . .
H H20 0.5122 -0.1977 0.1715 0.026 Uiso calc U . R 1 . .
C C21 0.7661(3) -0.19543(14) 0.18739(11) 0.0293(5) Uani d . . . 1 . .
H H21A 0.7845 -0.2627 0.1915 0.044 Uiso calc U . R 1 . .
H H21B 0.7382 -0.1831 0.2317 0.044 Uiso calc U . R 1 . .
H H21C 0.873 -0.164 0.1638 0.044 Uiso calc U . R 1 . .
C C22 0.6544(4) -0.17345(15) 0.07785(11) 0.0396(6) Uani d . . . 1 . .
H H22A 0.7609 -0.1414 0.0545 0.059 Uiso calc U . R 1 . .
H H22B 0.556 -0.1482 0.0539 0.059 Uiso calc U . R 1 . .
H H22C 0.6723 -0.2403 0.08 0.059 Uiso calc U . R 1 . .
C C23 0.3566(2) 0.00728(13) 0.10367(9) 0.0196(4) Uani d . . . 1 . .
H H23 0.4035 0.0098 0.0561 0.024 Uiso calc U . R 1 . .
C C24 0.2829(3) 0.10567(15) 0.10777(11) 0.0303(5) Uani d . . . 1 . .
H H24A 0.1854 0.1229 0.0822 0.045 Uiso calc U . R 1 . .
H H24B 0.3754 0.1504 0.0895 0.045 Uiso calc U . R 1 . .
H H24C 0.2411 0.1064 0.1542 0.045 Uiso calc U . R 1 . .
C C25 0.2086(3) -0.06148(16) 0.12492(11) 0.0321(5) Uani d . . . 1 . .
H H25A 0.1597 -0.0656 0.1715 0.048 Uiso calc U . R 1 . .
H H25B 0.2551 -0.1231 0.1196 0.048 Uiso calc U . R 1 . .
H H25C 0.1163 -0.0397 0.0972 0.048 Uiso calc U . R 1 . .
C C26 1.0878(3) 0.34182(13) 0.57793(9) 0.0182(4) Uani d . . . 1 . .
H H26 0.9858 0.3142 0.5673 0.022 Uiso calc U . R 1 . .
C C27 1.1837(2) 0.40487(13) 0.51410(9) 0.0180(4) Uani d . . . 1 . .
H H27A 1.2952 0.3742 0.498 0.022 Uiso calc U . R 1 . .
H H27B 1.1094 0.4205 0.4785 0.022 Uiso calc U . R 1 . .
C C28 1.2169(2) 0.49065(13) 0.53562(9) 0.0160(4) Uani d . . . 1 . .
C C29 1.3185(2) 0.56568(13) 0.50268(9) 0.0188(4) Uani d . . . 1 . .
H H29 1.3792 0.5689 0.4591 0.023 Uiso calc U . R 1 . .
C C30 1.3303(2) 0.63654(13) 0.53461(9) 0.0195(4) Uani d . . . 1 . .
H H30 1.3947 0.6899 0.5117 0.023 Uiso calc U . R 1 . .
C C31 1.2490(2) 0.62989(12) 0.59930(9) 0.0177(4) Uani d . . . 1 . .
H H31 1.2625 0.6777 0.6207 0.021 Uiso calc U . R 1 . .
C C32 1.1465(2) 0.55341(12) 0.63403(9) 0.0150(4) Uani d . . . 1 . .
C C33 1.1236(2) 0.48688(12) 0.59921(9) 0.0143(4) Uani d . . . 1 . .
C C34 1.2064(3) 0.26473(14) 0.61220(11) 0.0289(5) Uani d . . . 1 . .
H H34A 1.3088 0.2919 0.6207 0.043 Uiso calc U . R 1 . .
H H34B 1.2453 0.2215 0.5837 0.043 Uiso calc U . R 1 . .
H H34C 1.1419 0.2309 0.6543 0.043 Uiso calc U . R 1 . .
C C35 0.8467(2) 0.40677(12) 0.65025(9) 0.0159(4) Uani d . . . 1 . .
C C36 0.7501(2) 0.48786(13) 0.66019(9) 0.0165(4) Uani d . . . 1 . .
H H36 0.8045 0.546 0.6493 0.02 Uiso calc U . R 1 . .
C C37 0.5743(3) 0.48130(14) 0.68612(9) 0.0215(4) Uani d . . . 1 . .
H H37 0.5058 0.5352 0.6932 0.026 Uiso calc U . R 1 . .
C C38 0.4981(3) 0.39535(14) 0.70179(10) 0.0238(4) Uani d . . . 1 . .
H H38 0.3773 0.3891 0.7195 0.029 Uiso calc U . R 1 . .
C C39 0.6039(3) 0.31940(14) 0.69080(10) 0.0221(4) Uani d . . . 1 . .
H H39 0.5523 0.2605 0.7017 0.027 Uiso calc U . R 1 . .
C C40 1.0772(2) 0.54181(12) 0.70312(9) 0.0163(4) Uani d . . . 1 . .
C C41 1.0219(2) 0.52898(13) 0.76143(9) 0.0181(4) Uani d . . . 1 . .
C C42 1.1126(3) 0.53464(14) 0.89295(9) 0.0216(4) Uani d . . . 1 . .
H H42 1.0637 0.5285 0.9408 0.026 Uiso calc U . R 1 . .
C C43 1.1744(3) 0.63419(16) 0.86480(12) 0.0389(6) Uani d . . . 1 . .
H H43A 1.2645 0.6452 0.8893 0.058 Uiso calc U . R 1 . .
H H43B 1.0748 0.6787 0.8693 0.058 Uiso calc U . R 1 . .
H H43C 1.2236 0.6423 0.8178 0.058 Uiso calc U . R 1 . .
C C44 1.2673(3) 0.46398(17) 0.88963(12) 0.0359(5) Uani d . . . 1 . .
H H44A 1.3148 0.4663 0.8431 0.054 Uiso calc U . R 1 . .
H H44B 1.2276 0.4012 0.9117 0.054 Uiso calc U . R 1 . .
H H44C 1.3586 0.4791 0.9119 0.054 Uiso calc U . R 1 . .
C C45 0.7294(3) 0.58768(15) 0.85954(10) 0.0274(5) Uani d . . . 1 . .
H H45 0.6304 0.5523 0.8542 0.033 Uiso calc U . R 1 . .
C C46 0.7296(3) 0.67861(16) 0.80680(12) 0.0392(6) Uani d . . . 1 . .
H H46A 0.6133 0.7101 0.811 0.059 Uiso calc U . R 1 . .
H H46B 0.7587 0.6656 0.7627 0.059 Uiso calc U . R 1 . .
H H46C 0.817 0.7188 0.8127 0.059 Uiso calc U . R 1 . .
C C47 0.6839(3) 0.60691(18) 0.92901(12) 0.0394(6) Uani d . . . 1 . .
H H47A 0.7773 0.6417 0.9368 0.059 Uiso calc U . R 1 . .
H H47B 0.6726 0.5476 0.9625 0.059 Uiso calc U . R 1 . .
H H47C 0.5729 0.6437 0.932 0.059 Uiso calc U . R 1 . .
C C48 0.8804(3) 0.38203(14) 0.88154(10) 0.0256(4) Uani d . . . 1 . .
H H48 0.9935 0.3453 0.8749 0.031 Uiso calc U . R 1 . .
C C49 0.7575(3) 0.35310(16) 0.84146(12) 0.0378(6) Uani d . . . 1 . .
H H49A 0.7393 0.2861 0.8575 0.057 Uiso calc U . R 1 . .
H H49B 0.8094 0.3667 0.7945 0.057 Uiso calc U . R 1 . .
H H49C 0.6446 0.3878 0.8465 0.057 Uiso calc U . R 1 . .
C C50 0.8100(4) 0.35530(18) 0.95571(12) 0.0507(8) Uani d . . . 1 . .
H H50A 0.6962 0.3878 0.9642 0.076 Uiso calc U . R 1 . .
H H50B 0.8926 0.3731 0.9805 0.076 Uiso calc U . R 1 . .
H H50C 0.7962 0.2878 0.97 0.076 Uiso calc U . R 1 . .
N N1 0.4686(2) 0.09276(10) 0.37745(7) 0.0162(3) Uani d . . . 1 . .
N N2 0.7140(2) 0.17764(11) 0.32995(8) 0.0196(3) Uani d . . . 1 . .
N N3 1.0236(2) 0.40721(10) 0.62140(7) 0.0160(3) Uani d . . . 1 . .
N N4 0.7753(2) 0.32331(11) 0.66564(8) 0.0194(3) Uani d . . . 1 . .
Si Si1 0.54214(7) -0.03474(3) 0.15262(2) 0.01609(12) Uani d . . . 1 . .
Si Si2 0.93252(7) 0.50988(4) 0.85053(3) 0.01778(13) Uani d . . . 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.496(2) ?
C1 C9 . 1.517(3) ?
C1 C2 . 1.546(3) ?
C1 H1 . 1.0 ?
C2 C3 . 1.507(2) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.382(3) ?
C3 C8 . 1.400(2) ?
C4 C5 . 1.400(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.384(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.409(2) ?
C6 H6 . 0.95 ?
C7 C8 . 1.407(2) ?
C7 C15 . 1.437(3) ?
C8 N1 . 1.405(2) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 N2 . 1.344(2) ?
C10 C11 . 1.400(3) ?
C10 N1 . 1.401(2) ?
C11 C12 . 1.381(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.391(3) ?
C12 H12 . 0.95 ?
C13 C14 . 1.376(3) ?
C13 H13 . 0.95 ?
C14 N2 . 1.343(2) ?
C14 H14 . 0.95 ?
C15 C16 . 1.207(3) ?
C16 Si1 . 1.8444(19) ?
C17 C18 . 1.533(3) ?
C17 C19 . 1.536(3) ?
C17 Si1 . 1.8829(19) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C21 . 1.534(3) ?
C20 C22 . 1.535(3) ?
C20 Si1 . 1.8891(19) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C25 . 1.533(3) ?
C23 C24 . 1.538(3) ?
C23 Si1 . 1.880(2) ?
C23 H23 . 1.0 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 N3 . 1.494(2) ?
C26 C34 . 1.518(3) ?
C26 C27 . 1.545(3) ?
C26 H26 . 1.0 ?
C27 C28 . 1.506(2) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C29 . 1.384(3) ?
C28 C33 . 1.401(2) ?
C29 C30 . 1.397(3) ?
C29 H29 . 0.95 ?
C30 C31 . 1.384(3) ?
C30 H30 . 0.95 ?
C31 C32 . 1.412(2) ?
C31 H31 . 0.95 ?
C32 C33 . 1.405(2) ?
C32 C40 . 1.436(2) ?
C33 N3 . 1.403(2) ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 N4 . 1.340(2) ?
C35 N3 . 1.402(2) ?
C35 C36 . 1.403(3) ?
C36 C37 . 1.381(3) ?
C36 H36 . 0.95 ?
C37 C38 . 1.390(3) ?
C37 H37 . 0.95 ?
C38 C39 . 1.380(3) ?
C38 H38 . 0.95 ?
C39 N4 . 1.344(2) ?
C39 H39 . 0.95 ?
C40 C41 . 1.203(3) ?
C41 Si2 . 1.8468(19) ?
C42 C44 . 1.528(3) ?
C42 C43 . 1.532(3) ?
C42 Si2 . 1.882(2) ?
C42 H42 . 1.0 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 C46 . 1.517(3) ?
C45 C47 . 1.537(3) ?
C45 Si2 . 1.882(2) ?
C45 H45 . 1.0 ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 C49 . 1.523(3) ?
C48 C50 . 1.528(3) ?
C48 Si2 . 1.898(2) ?
C48 H48 . 1.0 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C9 . . 110.31(15) ?
N1 C1 C2 . . 104.05(14) ?
C9 C1 C2 . . 113.07(17) ?
N1 C1 H1 . . 109.8 ?
C9 C1 H1 . . 109.8 ?
C2 C1 H1 . . 109.8 ?
C3 C2 C1 . . 103.48(14) ?
C3 C2 H2A . . 111.1 ?
C1 C2 H2A . . 111.1 ?
C3 C2 H2B . . 111.1 ?
C1 C2 H2B . . 111.1 ?
H2A C2 H2B . . 109.0 ?
C4 C3 C8 . . 121.08(16) ?
C4 C3 C2 . . 129.79(17) ?
C8 C3 C2 . . 109.12(15) ?
C3 C4 C5 . . 118.72(17) ?
C3 C4 H4 . . 120.6 ?
C5 C4 H4 . . 120.6 ?
C6 C5 C4 . . 120.61(17) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C5 C6 C7 . . 121.30(17) ?
C5 C6 H6 . . 119.4 ?
C7 C6 H6 . . 119.4 ?
C8 C7 C6 . . 117.44(16) ?
C8 C7 C15 . . 122.52(16) ?
C6 C7 C15 . . 119.95(16) ?
C3 C8 N1 . . 110.94(15) ?
C3 C8 C7 . . 120.43(16) ?
N1 C8 C7 . . 128.50(16) ?
C1 C9 H9A . . 109.5 ?
C1 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C1 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N2 C10 C11 . . 122.68(17) ?
N2 C10 N1 . . 114.53(16) ?
C11 C10 N1 . . 122.75(16) ?
C12 C11 C10 . . 118.29(17) ?
C12 C11 H11 . . 120.9 ?
C10 C11 H11 . . 120.9 ?
C11 C12 C13 . . 119.71(18) ?
C11 C12 H12 . . 120.1 ?
C13 C12 H12 . . 120.1 ?
C14 C13 C12 . . 117.71(18) ?
C14 C13 H13 . . 121.1 ?
C12 C13 H13 . . 121.1 ?
N2 C14 C13 . . 124.29(18) ?
N2 C14 H14 . . 117.9 ?
C13 C14 H14 . . 117.9 ?
C16 C15 C7 . . 178.2(2) ?
C15 C16 Si1 . . 177.13(18) ?
C18 C17 C19 . . 110.47(17) ?
C18 C17 Si1 . . 114.82(14) ?
C19 C17 Si1 . . 112.32(13) ?
C18 C17 H17 . . 106.2 ?
C19 C17 H17 . . 106.2 ?
Si1 C17 H17 . . 106.2 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 C22 . . 111.24(18) ?
C21 C20 Si1 . . 111.83(14) ?
C22 C20 Si1 . . 114.31(14) ?
C21 C20 H20 . . 106.3 ?
C22 C20 H20 . . 106.3 ?
Si1 C20 H20 . . 106.3 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C25 C23 C24 . . 109.94(17) ?
C25 C23 Si1 . . 111.03(14) ?
C24 C23 Si1 . . 113.41(13) ?
C25 C23 H23 . . 107.4 ?
C24 C23 H23 . . 107.4 ?
Si1 C23 H23 . . 107.4 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
N3 C26 C34 . . 110.30(15) ?
N3 C26 C27 . . 103.97(14) ?
C34 C26 C27 . . 113.10(17) ?
N3 C26 H26 . . 109.8 ?
C34 C26 H26 . . 109.8 ?
C27 C26 H26 . . 109.8 ?
C28 C27 C26 . . 103.63(14) ?
C28 C27 H27A . . 111.0 ?
C26 C27 H27A . . 111.0 ?
C28 C27 H27B . . 111.0 ?
C26 C27 H27B . . 111.0 ?
H27A C27 H27B . . 109.0 ?
C29 C28 C33 . . 120.68(16) ?
C29 C28 C27 . . 130.19(17) ?
C33 C28 C27 . . 109.13(15) ?
C28 C29 C30 . . 118.88(17) ?
C28 C29 H29 . . 120.6 ?
C30 C29 H29 . . 120.6 ?
C31 C30 C29 . . 120.72(17) ?
C31 C30 H30 . . 119.6 ?
C29 C30 H30 . . 119.6 ?
C30 C31 C32 . . 121.22(17) ?
C30 C31 H31 . . 119.4 ?
C32 C31 H31 . . 119.4 ?
C33 C32 C31 . . 117.24(16) ?
C33 C32 C40 . . 121.62(16) ?
C31 C32 C40 . . 121.05(16) ?
C28 C33 N3 . . 110.73(15) ?
C28 C33 C32 . . 120.76(16) ?
N3 C33 C32 . . 128.33(16) ?
C26 C34 H34A . . 109.5 ?
C26 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C26 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
N4 C35 N3 . . 114.75(16) ?
N4 C35 C36 . . 122.52(17) ?
N3 C35 C36 . . 122.70(16) ?
C37 C36 C35 . . 118.54(17) ?
C37 C36 H36 . . 120.7 ?
C35 C36 H36 . . 120.7 ?
C36 C37 C38 . . 119.57(18) ?
C36 C37 H37 . . 120.2 ?
C38 C37 H37 . . 120.2 ?
C39 C38 C37 . . 117.71(18) ?
C39 C38 H38 . . 121.1 ?
C37 C38 H38 . . 121.1 ?
N4 C39 C38 . . 124.26(18) ?
N4 C39 H39 . . 117.9 ?
C38 C39 H39 . . 117.9 ?
C41 C40 C32 . . 177.7(2) ?
C40 C41 Si2 . . 178.84(18) ?
C44 C42 C43 . . 110.49(18) ?
C44 C42 Si2 . . 111.63(14) ?
C43 C42 Si2 . . 111.91(14) ?
C44 C42 H42 . . 107.5 ?
C43 C42 H42 . . 107.5 ?
Si2 C42 H42 . . 107.5 ?
C42 C43 H43A . . 109.5 ?
C42 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C42 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C42 C44 H44A . . 109.5 ?
C42 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C42 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C46 C45 C47 . . 110.10(19) ?
C46 C45 Si2 . . 114.82(15) ?
C47 C45 Si2 . . 112.90(16) ?
C46 C45 H45 . . 106.1 ?
C47 C45 H45 . . 106.1 ?
Si2 C45 H45 . . 106.1 ?
C45 C46 H46A . . 109.5 ?
C45 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C45 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C45 C47 H47A . . 109.5 ?
C45 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C45 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C49 C48 C50 . . 110.94(19) ?
C49 C48 Si2 . . 112.23(15) ?
C50 C48 Si2 . . 112.79(15) ?
C49 C48 H48 . . 106.8 ?
C50 C48 H48 . . 106.8 ?
Si2 C48 H48 . . 106.8 ?
C48 C49 H49A . . 109.5 ?
C48 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C48 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C48 C50 H50A . . 109.5 ?
C48 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C48 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C10 N1 C8 . . 124.87(15) ?
C10 N1 C1 . . 118.67(14) ?
C8 N1 C1 . . 108.01(14) ?
C14 N2 C10 . . 117.31(16) ?
C35 N3 C33 . . 124.79(15) ?
C35 N3 C26 . . 118.61(14) ?
C33 N3 C26 . . 108.35(14) ?
C35 N4 C39 . . 117.39(16) ?
C16 Si1 C23 . . 108.00(9) ?
C16 Si1 C17 . . 107.87(8) ?
C23 Si1 C17 . . 113.21(9) ?
C16 Si1 C20 . . 105.50(8) ?
C23 Si1 C20 . . 110.02(9) ?
C17 Si1 C20 . . 111.85(9) ?
C41 Si2 C42 . . 106.61(8) ?
C41 Si2 C45 . . 108.43(9) ?
C42 Si2 C45 . . 113.80(9) ?
C41 Si2 C48 . . 107.02(9) ?
C42 Si2 C48 . . 109.28(9) ?
C45 Si2 C48 . . 111.37(10) ?

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1029307'
_audit_update_record             
;
2014-10-15 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H27 Cl4 N2 Rh'
_chemical_formula_iupac          ?
_chemical_formula_weight         588.18

_chemical_melting_point          ?

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

_cell_length_a                   26.7294(15)
_cell_length_b                   8.9020(5)
_cell_length_c                   20.8098(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.4289(19)
_cell_angle_gamma                90
_cell_volume                     4951.5(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5303
_cell_measurement_theta_min      2.7492
_cell_measurement_theta_max      25.6779
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2384

_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            75359
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_theta_min         0.76
_diffrn_reflns_theta_max         31.03
_diffrn_reflns_theta_full        31.03
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
;

_reflns_number_total             15767
_reflns_number_gt                10505
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2038
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_number_reflns         15767
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+64.2269P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.983
_refine_diff_density_min         -2.959
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh1 0.13602(2) 0.78085(5) 0.25099(2) 0.01380(10) Uani d . . . 1 . .
Rh Rh2 0.36168(2) 0.28375(6) 0.23526(2) 0.01679(11) Uani d . . . 1 . .
C C1 0.1138(2) 0.6907(7) 0.1662(3) 0.0186(12) Uani d . . . 1 . .
C C2 0.1422(3) 0.5937(8) 0.1285(3) 0.0248(14) Uani d . . . 1 . .
H H2 0.1731 0.5574 0.1451 0.03 Uiso calc U . R 1 . .
C C3 0.1270(3) 0.5483(9) 0.0675(4) 0.0345(18) Uani d . . . 1 . .
H H3 0.1472 0.4804 0.0439 0.041 Uiso calc U . R 1 . .
C C4 0.0827(3) 0.6004(10) 0.0405(4) 0.0358(18) Uani d . . . 1 . .
H H4 0.0727 0.5715 -0.0016 0.043 Uiso calc U . R 1 . .
C C5 0.0534(3) 0.6959(8) 0.0769(3) 0.0282(15) Uani d . . . 1 . .
C C6 0.0683(2) 0.7371(7) 0.1390(3) 0.0189(12) Uani d . . . 1 . .
C C7 0.0038(3) 0.7682(11) 0.0611(4) 0.044(2) Uani d . . . 1 . .
H H7A -0.0222 0.6911 0.0529 0.053 Uiso calc U . R 1 . .
H H7B 0.0065 0.8334 0.0227 0.053 Uiso calc U . R 1 . .
C C8 -0.0089(3) 0.8614(9) 0.1209(3) 0.0280(15) Uani d . . . 1 . .
H H8A -0.0095 0.97 0.1106 0.034 Uiso calc U . R 1 . .
H H8B -0.0419 0.8321 0.1382 0.034 Uiso calc U . R 1 . .
C C9 0.0235(2) 0.8368(7) 0.2329(3) 0.0177(12) Uani d . . . 1 . .
C C10 -0.0218(2) 0.8937(7) 0.2575(3) 0.0221(13) Uani d . . . 1 . .
H H10 -0.046 0.9369 0.2293 0.027 Uiso calc U . R 1 . .
C C11 -0.0309(2) 0.8863(8) 0.3222(4) 0.0257(14) Uani d . . . 1 . .
H H11 -0.0616 0.9228 0.339 0.031 Uiso calc U . R 1 . .
C C12 0.0054(2) 0.8246(8) 0.3634(3) 0.0233(13) Uani d . . . 1 . .
H H12 -0.0007 0.8142 0.4081 0.028 Uiso calc U . R 1 . .
C C13 0.0499(2) 0.7796(8) 0.3373(3) 0.0190(11) Uani d . . . 1 . .
H H13 0.075 0.7411 0.3654 0.023 Uiso calc U . R 1 . .
C C14 0.2003(2) 0.8974(7) 0.2111(3) 0.0249(14) Uani d . . . 1 . .
C C15 0.2131(2) 0.8431(7) 0.2745(4) 0.0234(14) Uani d . . . 1 . .
C C16 0.1818(2) 0.9193(7) 0.3208(3) 0.0205(13) Uani d . . . 1 . .
C C17 0.1490(2) 1.0137(7) 0.2864(3) 0.0216(13) Uani d . . . 1 . .
C C18 0.1591(2) 0.9983(7) 0.2185(3) 0.0226(13) Uani d . . . 1 . .
C C19 0.2260(3) 0.8595(10) 0.1498(4) 0.040(2) Uani d . . . 1 . .
H H19A 0.2455 0.7672 0.1556 0.06 Uiso calc U . R 1 . .
H H19B 0.2484 0.942 0.1379 0.06 Uiso calc U . R 1 . .
H H19C 0.201 0.8446 0.1158 0.06 Uiso calc U . R 1 . .
C C20 0.2543(3) 0.7350(9) 0.2907(5) 0.039(2) Uani d . . . 1 . .
H H20A 0.2644 0.6814 0.2518 0.058 Uiso calc U . R 1 . .
H H20B 0.2424 0.6628 0.3227 0.058 Uiso calc U . R 1 . .
H H20C 0.283 0.7903 0.3083 0.058 Uiso calc U . R 1 . .
C C21 0.1850(3) 0.8992(9) 0.3925(3) 0.0320(16) Uani d . . . 1 . .
H H21A 0.2055 0.9796 0.4111 0.048 Uiso calc U . R 1 . .
H H21B 0.2002 0.8017 0.4023 0.048 Uiso calc U . R 1 . .
H H21C 0.1513 0.9034 0.4107 0.048 Uiso calc U . R 1 . .
C C22 0.1098(3) 1.1131(8) 0.3137(4) 0.0314(16) Uani d . . . 1 . .
H H22A 0.1217 1.2173 0.3136 0.047 Uiso calc U . R 1 . .
H H22B 0.1027 1.0821 0.3579 0.047 Uiso calc U . R 1 . .
H H22C 0.0792 1.1056 0.2876 0.047 Uiso calc U . R 1 . .
C C23 0.1344(3) 1.0885(9) 0.1662(4) 0.040(2) Uani d . . . 1 . .
H H23A 0.0982 1.0899 0.1729 0.06 Uiso calc U . R 1 . .
H H23B 0.1417 1.0429 0.1244 0.06 Uiso calc U . R 1 . .
H H23C 0.1473 1.1915 0.1671 0.06 Uiso calc U . R 1 . .
C C24 0.3836(2) 0.3646(8) 0.3210(3) 0.0204(13) Uani d . . . 1 . .
C C25 0.3541(2) 0.4553(8) 0.3595(3) 0.0247(14) Uani d . . . 1 . .
H H25 0.3237 0.4935 0.3421 0.03 Uiso calc U . R 1 . .
C C26 0.3670(3) 0.4928(8) 0.4224(3) 0.0283(16) Uani d . . . 1 . .
H H26 0.3459 0.5564 0.4469 0.034 Uiso calc U . R 1 . .
C C27 0.4111(3) 0.4366(8) 0.4495(3) 0.0267(15) Uani d . . . 1 . .
H H27 0.4199 0.4589 0.4928 0.032 Uiso calc U . R 1 . .
C C28 0.4421(3) 0.3470(8) 0.4116(3) 0.0253(14) Uani d . . . 1 . .
C C29 0.4283(2) 0.3177(7) 0.3480(3) 0.0189(12) Uani d . . . 1 . .
C C30 0.4899(3) 0.2693(10) 0.4290(3) 0.0336(17) Uani d . . . 1 . .
H H30A 0.484 0.1875 0.4602 0.04 Uiso calc U . R 1 . .
H H30B 0.5145 0.3409 0.4475 0.04 Uiso calc U . R 1 . .
C C31 0.5082(2) 0.2067(9) 0.3647(3) 0.0274(15) Uani d . . . 1 . .
H H31A 0.5385 0.2608 0.3503 0.033 Uiso calc U . R 1 . .
H H31B 0.5162 0.0984 0.3686 0.033 Uiso calc U . R 1 . .
C C32 0.4747(2) 0.2257(7) 0.2546(3) 0.0175(11) Uani d . . . 1 . .
C C33 0.5209(2) 0.1722(7) 0.2305(3) 0.0210(13) Uani d . . . 1 . .
H H33 0.5453 0.1323 0.2591 0.025 Uiso calc U . R 1 . .
C C34 0.5302(2) 0.1782(8) 0.1656(3) 0.0238(14) Uani d . . . 1 . .
H H34 0.561 0.1425 0.1491 0.029 Uiso calc U . R 1 . .
C C35 0.4938(2) 0.2373(8) 0.1241(3) 0.0238(14) Uani d . . . 1 . .
H H35 0.4999 0.2472 0.0794 0.029 Uiso calc U . R 1 . .
C C36 0.4490(2) 0.2806(8) 0.1499(3) 0.0194(12) Uani d . . . 1 . .
H H36 0.424 0.3189 0.1217 0.023 Uiso calc U . R 1 . .
C C37 0.2970(3) 0.1929(8) 0.1758(4) 0.0296(16) Uani d . . . 1 . .
C C38 0.2837(2) 0.2221(9) 0.2417(4) 0.0321(17) Uani d . . . 1 . .
C C39 0.3113(3) 0.1263(8) 0.2824(3) 0.0265(15) Uani d . . . 1 . .
C C40 0.3467(2) 0.0479(7) 0.2427(4) 0.0253(14) Uani d . . . 1 . .
C C41 0.3351(3) 0.0850(8) 0.1760(4) 0.0283(16) Uani d . . . 1 . .
C C42 0.2715(3) 0.2689(10) 0.1205(4) 0.044(2) Uani d . . . 1 . .
H H42A 0.2367 0.2345 0.1175 0.066 Uiso calc U . R 1 . .
H H42B 0.2889 0.2441 0.0806 0.066 Uiso calc U . R 1 . .
H H42C 0.2721 0.3779 0.1271 0.066 Uiso calc U . R 1 . .
C C43 0.2415(3) 0.3226(10) 0.2620(5) 0.047(2) Uani d . . . 1 . .
H H43A 0.2095 0.2708 0.2552 0.07 Uiso calc U . R 1 . .
H H43B 0.2421 0.4151 0.2364 0.07 Uiso calc U . R 1 . .
H H43C 0.2454 0.3476 0.3076 0.07 Uiso calc U . R 1 . .
C C44 0.3070(4) 0.1069(11) 0.3530(4) 0.049(2) Uani d . . . 1 . .
H H44A 0.2925 0.1978 0.3719 0.073 Uiso calc U . R 1 . .
H H44B 0.3403 0.0893 0.3716 0.073 Uiso calc U . R 1 . .
H H44C 0.2854 0.0207 0.3622 0.073 Uiso calc U . R 1 . .
C C45 0.3838(3) -0.0689(9) 0.2635(5) 0.045(2) Uani d . . . 1 . .
H H45A 0.3911 -0.0568 0.3095 0.067 Uiso calc U . R 1 . .
H H45B 0.4147 -0.0572 0.239 0.067 Uiso calc U . R 1 . .
H H45C 0.3698 -0.1691 0.2558 0.067 Uiso calc U . R 1 . .
C C46 0.3595(3) 0.0137(10) 0.1189(5) 0.051(3) Uani d . . . 1 . .
H H46A 0.3468 -0.0888 0.1134 0.076 Uiso calc U . R 1 . .
H H46B 0.3958 0.0107 0.1257 0.076 Uiso calc U . R 1 . .
H H46C 0.3519 0.0726 0.0803 0.076 Uiso calc U . R 1 . .
C C47 0.3525(3) 0.9472(9) 0.5308(4) 0.0381(19) Uani d . . . 1 . .
H H47 0.3533 0.9518 0.5788 0.046 Uiso calc U . R 1 . .
C C48 0.1661(4) 0.0437(10) 0.9531(4) 0.056(3) Uani d . . . 1 . .
H H48 0.1594 0.0361 0.9059 0.067 Uiso calc U . R 1 . .
Cl Cl1 0.13978(5) 0.53445(17) 0.29875(8) 0.0206(3) Uani d . . . 1 . .
Cl Cl2 0.35776(6) 0.53723(18) 0.19323(8) 0.0237(3) Uani d . . . 1 . .
Cl Cl3 0.36722(10) 1.1263(2) 0.50175(11) 0.0494(6) Uani d . . . 1 . .
Cl Cl4 0.29363(10) 0.8860(3) 0.50740(13) 0.0624(7) Uani d . . . 1 . .
Cl Cl5 0.39732(11) 0.8189(3) 0.50695(17) 0.0719(9) Uani d . . . 1 . .
Cl Cl6 0.1450(2) 0.2177(4) 0.97959(19) 0.141(2) Uani d . . . 1 . .
Cl Cl7 0.23005(12) 0.0203(5) 0.96631(16) 0.0925(12) Uani d . . . 1 . .
Cl Cl8 0.13231(12) -0.0954(3) 0.99146(13) 0.0643(7) Uani d . . . 1 . .
N N1 0.06001(17) 0.7870(6) 0.2734(2) 0.0139(9) Uani d . . . 1 . .
N N2 0.0315(2) 0.8273(6) 0.1678(3) 0.0209(11) Uani d . . . 1 . .
N N3 0.43837(18) 0.2717(6) 0.2135(2) 0.0167(10) Uani d . . . 1 . .
N N4 0.46635(19) 0.2305(7) 0.3191(3) 0.0212(11) Uani d . . . 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 C1 . 2.023(6) ?
Rh1 N1 . 2.089(5) ?
Rh1 C18 . 2.142(6) ?
Rh1 C14 . 2.177(6) ?
Rh1 C15 . 2.186(6) ?
Rh1 C17 . 2.226(6) ?
Rh1 C16 . 2.258(6) ?
Rh1 Cl1 . 2.4099(16) ?
Rh2 C24 . 2.007(6) ?
Rh2 N3 . 2.105(5) ?
Rh2 C40 . 2.143(7) ?
Rh2 C38 . 2.162(7) ?
Rh2 C39 . 2.182(7) ?
Rh2 C41 . 2.268(6) ?
Rh2 C37 . 2.268(6) ?
Rh2 Cl2 . 2.4220(17) ?
C1 C2 . 1.395(9) ?
C1 C6 . 1.401(9) ?
C2 C3 . 1.392(10) ?
C3 C4 . 1.386(12) ?
C4 C5 . 1.385(11) ?
C5 C6 . 1.397(9) ?
C5 C7 . 1.509(11) ?
C6 N2 . 1.407(8) ?
C7 C8 . 1.536(11) ?
C8 N2 . 1.481(8) ?
C9 N1 . 1.360(7) ?
C9 N2 . 1.375(8) ?
C9 C10 . 1.413(8) ?
C10 C11 . 1.372(10) ?
C11 C12 . 1.402(9) ?
C12 C13 . 1.370(8) ?
C13 N1 . 1.361(8) ?
C14 C18 . 1.431(9) ?
C14 C15 . 1.443(10) ?
C14 C19 . 1.491(10) ?
C15 C16 . 1.450(9) ?
C15 C20 . 1.497(9) ?
C16 C17 . 1.407(9) ?
C16 C21 . 1.504(10) ?
C17 C18 . 1.447(10) ?
C17 C22 . 1.487(9) ?
C18 C23 . 1.501(10) ?
C24 C29 . 1.381(9) ?
C24 C25 . 1.388(9) ?
C25 C26 . 1.393(9) ?
C26 C27 . 1.395(10) ?
C27 C28 . 1.398(10) ?
C28 C29 . 1.395(9) ?
C28 C30 . 1.496(10) ?
C29 N4 . 1.416(8) ?
C30 C31 . 1.532(10) ?
C31 N4 . 1.477(8) ?
C32 N3 . 1.353(7) ?
C32 N4 . 1.365(8) ?
C32 C33 . 1.418(8) ?
C33 C34 . 1.376(9) ?
C34 C35 . 1.398(9) ?
C35 C36 . 1.370(8) ?
C36 N3 . 1.358(8) ?
C37 C41 . 1.401(10) ?
C37 C38 . 1.442(11) ?
C37 C42 . 1.495(11) ?
C38 C39 . 1.407(11) ?
C38 C43 . 1.502(10) ?
C39 C40 . 1.442(9) ?
C39 C44 . 1.485(11) ?
C40 C41 . 1.458(11) ?
C40 C45 . 1.498(10) ?
C41 C46 . 1.501(10) ?
C47 Cl5 . 1.730(9) ?
C47 Cl4 . 1.732(8) ?
C47 Cl3 . 1.751(8) ?
C48 Cl8 . 1.731(11) ?
C48 Cl6 . 1.739(10) ?
C48 Cl7 . 1.742(12) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Rh1 N1 . . 85.7(2) ?
C1 Rh1 C18 . . 99.6(3) ?
N1 Rh1 C18 . . 109.2(2) ?
C1 Rh1 C14 . . 94.8(2) ?
N1 Rh1 C14 . . 147.6(2) ?
C18 Rh1 C14 . . 38.7(3) ?
C1 Rh1 C15 . . 124.5(3) ?
N1 Rh1 C15 . . 149.4(2) ?
C18 Rh1 C15 . . 64.5(2) ?
C14 Rh1 C15 . . 38.6(3) ?
C1 Rh1 C17 . . 134.6(2) ?
N1 Rh1 C17 . . 92.9(2) ?
C18 Rh1 C17 . . 38.6(2) ?
C14 Rh1 C17 . . 64.0(2) ?
C15 Rh1 C17 . . 63.0(2) ?
C1 Rh1 C16 . . 158.7(2) ?
N1 Rh1 C16 . . 111.4(2) ?
C18 Rh1 C16 . . 63.6(2) ?
C14 Rh1 C16 . . 63.9(2) ?
C15 Rh1 C16 . . 38.1(2) ?
C17 Rh1 C16 . . 36.6(2) ?
C1 Rh1 Cl1 . . 90.53(18) ?
N1 Rh1 Cl1 . . 88.24(14) ?
C18 Rh1 Cl1 . . 160.29(18) ?
C14 Rh1 Cl1 . . 124.1(2) ?
C15 Rh1 Cl1 . . 95.86(18) ?
C17 Rh1 Cl1 . . 134.87(18) ?
C16 Rh1 Cl1 . . 102.17(17) ?
C24 Rh2 N3 . . 86.0(2) ?
C24 Rh2 C40 . . 109.9(3) ?
N3 Rh2 C40 . . 98.5(2) ?
C24 Rh2 C38 . . 108.2(3) ?
N3 Rh2 C38 . . 160.3(2) ?
C40 Rh2 C38 . . 64.3(3) ?
C24 Rh2 C39 . . 90.5(3) ?
N3 Rh2 C39 . . 132.0(2) ?
C40 Rh2 C39 . . 38.9(3) ?
C38 Rh2 C39 . . 37.8(3) ?
C24 Rh2 C41 . . 148.4(3) ?
N3 Rh2 C41 . . 98.3(2) ?
C40 Rh2 C41 . . 38.5(3) ?
C38 Rh2 C41 . . 62.4(3) ?
C39 Rh2 C41 . . 63.3(3) ?
C24 Rh2 C37 . . 146.0(3) ?
N3 Rh2 C37 . . 127.2(2) ?
C40 Rh2 C37 . . 63.1(3) ?
C38 Rh2 C37 . . 37.9(3) ?
C39 Rh2 C37 . . 62.9(3) ?
C41 Rh2 C37 . . 36.0(3) ?
C24 Rh2 Cl2 . . 89.9(2) ?
N3 Rh2 Cl2 . . 90.54(15) ?
C40 Rh2 Cl2 . . 158.62(19) ?
C38 Rh2 Cl2 . . 102.7(2) ?
C39 Rh2 Cl2 . . 137.3(2) ?
C41 Rh2 Cl2 . . 121.2(2) ?
C37 Rh2 Cl2 . . 96.01(19) ?
C2 C1 C6 . . 115.4(6) ?
C2 C1 Rh1 . . 125.3(5) ?
C6 C1 Rh1 . . 119.0(4) ?
C3 C2 C1 . . 122.5(7) ?
C4 C3 C2 . . 121.0(7) ?
C5 C4 C3 . . 117.9(7) ?
C4 C5 C6 . . 120.6(7) ?
C4 C5 C7 . . 129.9(7) ?
C6 C5 C7 . . 109.5(6) ?
C5 C6 C1 . . 122.5(6) ?
C5 C6 N2 . . 110.4(6) ?
C1 C6 N2 . . 127.1(6) ?
C5 C7 C8 . . 104.6(6) ?
N2 C8 C7 . . 105.0(6) ?
N1 C9 N2 . . 118.3(5) ?
N1 C9 C10 . . 120.3(6) ?
N2 C9 C10 . . 121.4(5) ?
C11 C10 C9 . . 119.8(6) ?
C10 C11 C12 . . 119.5(6) ?
C13 C12 C11 . . 118.1(6) ?
N1 C13 C12 . . 123.5(6) ?
C18 C14 C15 . . 106.9(6) ?
C18 C14 C19 . . 126.3(7) ?
C15 C14 C19 . . 126.7(7) ?
C18 C14 Rh1 . . 69.4(4) ?
C15 C14 Rh1 . . 71.0(4) ?
C19 C14 Rh1 . . 126.0(5) ?
C14 C15 C16 . . 108.4(6) ?
C14 C15 C20 . . 126.2(7) ?
C16 C15 C20 . . 125.3(7) ?
C14 C15 Rh1 . . 70.3(3) ?
C16 C15 Rh1 . . 73.6(3) ?
C20 C15 Rh1 . . 125.2(5) ?
C17 C16 C15 . . 107.6(6) ?
C17 C16 C21 . . 127.4(6) ?
C15 C16 C21 . . 125.0(6) ?
C17 C16 Rh1 . . 70.5(3) ?
C15 C16 Rh1 . . 68.3(3) ?
C21 C16 Rh1 . . 126.9(5) ?
C16 C17 C18 . . 108.7(6) ?
C16 C17 C22 . . 126.8(7) ?
C18 C17 C22 . . 124.6(6) ?
C16 C17 Rh1 . . 72.9(4) ?
C18 C17 Rh1 . . 67.6(3) ?
C22 C17 Rh1 . . 125.0(4) ?
C14 C18 C17 . . 108.3(6) ?
C14 C18 C23 . . 126.4(7) ?
C17 C18 C23 . . 125.0(7) ?
C14 C18 Rh1 . . 71.9(4) ?
C17 C18 Rh1 . . 73.8(4) ?
C23 C18 Rh1 . . 125.9(5) ?
C29 C24 C25 . . 115.7(6) ?
C29 C24 Rh2 . . 120.0(5) ?
C25 C24 Rh2 . . 123.9(5) ?
C24 C25 C26 . . 123.0(7) ?
C25 C26 C27 . . 119.7(6) ?
C26 C27 C28 . . 118.6(6) ?
C29 C28 C27 . . 119.2(6) ?
C29 C28 C30 . . 111.3(6) ?
C27 C28 C30 . . 129.5(6) ?
C24 C29 C28 . . 123.5(6) ?
C24 C29 N4 . . 127.9(6) ?
C28 C29 N4 . . 108.6(6) ?
C28 C30 C31 . . 103.6(5) ?
N4 C31 C30 . . 105.3(5) ?
N3 C32 N4 . . 119.4(5) ?
N3 C32 C33 . . 120.0(6) ?
N4 C32 C33 . . 120.6(5) ?
C34 C33 C32 . . 119.9(6) ?
C33 C34 C35 . . 119.3(6) ?
C36 C35 C34 . . 118.0(6) ?
N3 C36 C35 . . 123.7(6) ?
C41 C37 C38 . . 107.8(7) ?
C41 C37 C42 . . 129.7(8) ?
C38 C37 C42 . . 122.4(7) ?
C41 C37 Rh2 . . 72.0(4) ?
C38 C37 Rh2 . . 67.1(4) ?
C42 C37 Rh2 . . 126.8(5) ?
C39 C38 C37 . . 109.3(6) ?
C39 C38 C43 . . 125.7(8) ?
C37 C38 C43 . . 124.4(8) ?
C39 C38 Rh2 . . 71.9(4) ?
C37 C38 Rh2 . . 75.0(4) ?
C43 C38 Rh2 . . 126.3(5) ?
C38 C39 C40 . . 107.0(6) ?
C38 C39 C44 . . 128.5(7) ?
C40 C39 C44 . . 124.5(8) ?
C38 C39 Rh2 . . 70.3(4) ?
C40 C39 Rh2 . . 69.1(4) ?
C44 C39 Rh2 . . 124.9(5) ?
C39 C40 C41 . . 107.5(6) ?
C39 C40 C45 . . 127.3(8) ?
C41 C40 C45 . . 124.6(7) ?
C39 C40 Rh2 . . 72.0(4) ?
C41 C40 Rh2 . . 75.4(4) ?
C45 C40 Rh2 . . 125.3(5) ?
C37 C41 C40 . . 107.9(6) ?
C37 C41 C46 . . 127.5(8) ?
C40 C41 C46 . . 124.6(7) ?
C37 C41 Rh2 . . 72.0(4) ?
C40 C41 Rh2 . . 66.1(4) ?
C46 C41 Rh2 . . 128.7(5) ?
Cl5 C47 Cl4 . . 110.0(5) ?
Cl5 C47 Cl3 . . 110.1(5) ?
Cl4 C47 Cl3 . . 113.2(5) ?
Cl8 C48 Cl6 . . 108.6(7) ?
Cl8 C48 Cl7 . . 110.9(6) ?
Cl6 C48 Cl7 . . 112.1(6) ?
C9 N1 C13 . . 118.4(5) ?
C9 N1 Rh1 . . 124.4(4) ?
C13 N1 Rh1 . . 114.7(4) ?
C9 N2 C6 . . 124.7(5) ?
C9 N2 C8 . . 121.1(5) ?
C6 N2 C8 . . 110.2(5) ?
C32 N3 C36 . . 118.6(5) ?
C32 N3 Rh2 . . 125.1(4) ?
C36 N3 Rh2 . . 114.7(4) ?
C32 N4 C29 . . 123.9(5) ?
C32 N4 C31 . . 119.9(5) ?
C29 N4 C31 . . 110.4(5) ?

