#------------------------------------------------------------------------------
#$Date: 2020-07-03 04:18:35 +0300 (Fri, 03 Jul 2020) $
#$Revision: 253684 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/84/1558482.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1558482
loop_
_publ_author_name
'Poitiers, Nadine Elisabeth'
'Giarrana, Luisa'
'Huch, Volker'
'Zimmer, Michael'
'Scheschkewitz, David'
_publ_section_title
;
 Exohedral functionalization vs. core expansion of siliconoids with Group
 9 metals: catalytic activity in alkene isomerization
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02861D
_journal_year                    2020
_chemical_formula_moiety         'C91 H138 Cl N2 O Rh Si7, 2(C7 H8)'
_chemical_formula_sum            'C105 H154 Cl N2 O Rh Si7'
_chemical_formula_weight         1795.28
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-04 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                102.165(3)
_cell_angle_beta                 92.721(3)
_cell_angle_gamma                108.260(3)
_cell_formula_units_Z            2
_cell_length_a                   14.9387(8)
_cell_length_b                   17.6518(9)
_cell_length_c                   21.0713(11)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    142(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.44
_cell_volume                     5119.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      142(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            86147
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.694
_diffrn_reflns_theta_min         1.251
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1120
_refine_ls_number_reflns         23261
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0487
_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)+(0.0544P)²+0.6579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16043
_reflns_number_total             23261
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02861d2.cif
_cod_data_source_block           sh3984
_cod_database_code               1558482
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Rh Rh 0.14349(2) 0.64922(2) 0.70624(2) 0.01536(6) Uani 1 1 d . . . . .
Cl1 Cl 0.06631(5) 0.82518(5) 0.66844(4) 0.0370(2) Uani 1 1 d . . . . .
Si1 Si 0.27361(5) 0.75696(4) 0.79516(4) 0.01670(16) Uani 1 1 d . . . . .
Si4 Si 0.32540(5) 0.67778(4) 0.71532(4) 0.01685(16) Uani 1 1 d . . . . .
Si3 Si 0.17133(5) 0.77211(4) 0.68246(4) 0.01892(16) Uani 1 1 d . . . . .
Si6 Si 0.32116(5) 0.86029(4) 0.72748(4) 0.01750(16) Uani 1 1 d . . . . .
Si2 Si 0.11889(5) 0.68830(4) 0.81784(4) 0.01620(15) Uani 1 1 d . . . . .
Si5 Si 0.41185(5) 0.78358(4) 0.66970(4) 0.01680(16) Uani 1 1 d . . . . .
Si7 Si 0.21694(5) 0.55108(4) 0.68181(4) 0.01652(16) Uani 1 1 d . . . . .
N1 N 0.25128(14) 0.46744(12) 0.70304(11) 0.0171(5) Uani 1 1 d . . . . .
N2 N 0.21078(15) 0.47547(13) 0.60657(10) 0.0189(5) Uani 1 1 d . . . . .
C1 C 0.23506(17) 0.42697(15) 0.64065(13) 0.0188(6) Uani 1 1 d . . . . .
C2 C 0.30286(19) 0.45413(16) 0.75993(13) 0.0221(6) Uani 1 1 d . . . . .
C3 C 0.3057(2) 0.52211(17) 0.81864(13) 0.0264(6) Uani 1 1 d . . . . .
H3A H 0.340184 0.575509 0.810203 0.040 Uiso 1 1 calc R U . . .
H3B H 0.338113 0.514987 0.857397 0.040 Uiso 1 1 calc R U . . .
H3C H 0.240768 0.519658 0.826192 0.040 Uiso 1 1 calc R U . . .
C4 C 0.2525(2) 0.37120(18) 0.77374(15) 0.0346(8) Uani 1 1 d . . . . .
H4A H 0.186831 0.366767 0.780719 0.052 Uiso 1 1 calc R U . . .
H4B H 0.285516 0.365850 0.813017 0.052 Uiso 1 1 calc R U . . .
H4C H 0.252624 0.327433 0.736417 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4044(2) 0.4611(2) 0.74633(15) 0.0349(7) Uani 1 1 d . . . . .
H5A H 0.403101 0.415983 0.709715 0.052 Uiso 1 1 calc R U . . .
H5B H 0.440339 0.458197 0.785364 0.052 Uiso 1 1 calc R U . . .
H5C H 0.434919 0.513697 0.735210 0.052 Uiso 1 1 calc R U . . .
C6 C 0.16356(19) 0.45678(16) 0.53848(13) 0.0218(6) Uani 1 1 d . . . . .
C7 C 0.1747(2) 0.53950(17) 0.52336(14) 0.0295(7) Uani 1 1 d . . . . .
H7A H 0.146322 0.570645 0.555653 0.044 Uiso 1 1 calc R U . . .
H7B H 0.142589 0.530980 0.479511 0.044 Uiso 1 1 calc R U . . .
H7C H 0.242310 0.570211 0.525170 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2114(2) 0.41070(19) 0.48923(14) 0.0321(7) Uani 1 1 d . . . . .
H8A H 0.279892 0.440444 0.495242 0.048 Uiso 1 1 calc R U . . .
H8B H 0.184897 0.406640 0.444729 0.048 Uiso 1 1 calc R U . . .
H8C H 0.200303 0.355440 0.496111 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0590(2) 0.40708(19) 0.53517(15) 0.0343(7) Uani 1 1 d . . . . .
H9A H 0.053349 0.354266 0.545434 0.051 Uiso 1 1 calc R U . . .
H9B H 0.027189 0.397485 0.491043 0.051 Uiso 1 1 calc R U . . .
H9C H 0.029213 0.437509 0.566900 0.051 Uiso 1 1 calc R U . . .
C10 C 0.24033(18) 0.34383(16) 0.61315(13) 0.0204(6) Uani 1 1 d . . . . .
C11 C 0.1628(2) 0.27546(17) 0.61227(14) 0.0268(7) Uani 1 1 d . . . . .
H11 H 0.107777 0.281585 0.630476 0.032 Uiso 1 1 calc R U . . .
C12 C 0.1659(2) 0.19758(18) 0.58452(16) 0.0344(7) Uani 1 1 d . . . . .
H12 H 0.112651 0.150236 0.583139 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2464(2) 0.18959(18) 0.55911(15) 0.0343(8) Uani 1 1 d . . . . .
H13 H 0.248206 0.136401 0.539907 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3242(2) 0.25704(18) 0.56102(14) 0.0314(7) Uani 1 1 d . . . . .
H14 H 0.379825 0.250524 0.544057 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3212(2) 0.33487(17) 0.58788(14) 0.0254(6) Uani 1 1 d . . . . .
H15 H 0.374574 0.381951 0.588919 0.030 Uiso 1 1 calc R U . . .
C16 C 0.02158(19) 0.58736(17) 0.66581(13) 0.0224(6) Uani 1 1 d . . . . .
O1 O -0.05276(14) 0.54736(13) 0.63958(10) 0.0358(5) Uani 1 1 d . . . . .
C17 C 0.36909(18) 0.97566(15) 0.76483(13) 0.0196(6) Uani 1 1 d . . . . .
C18 C 0.33133(19) 1.03093(16) 0.74224(14) 0.0243(6) Uani 1 1 d . . . . .
C19 C 0.3610(2) 1.11289(17) 0.77583(15) 0.0294(7) Uani 1 1 d . . . . .
H19 H 0.335472 1.149177 0.759771 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4258(2) 1.14396(17) 0.83136(15) 0.0293(7) Uani 1 1 d . . . . .
C21 C 0.4639(2) 1.08994(17) 0.85226(15) 0.0287(7) Uani 1 1 d . . . . .
H21 H 0.508974 1.109938 0.890373 0.034 Uiso 1 1 calc R U . . .
C22 C 0.43912(18) 1.00799(16) 0.81986(14) 0.0214(6) Uani 1 1 d . . . . .
C23 C 0.2602(2) 1.00673(17) 0.68180(15) 0.0300(7) Uani 1 1 d . . . . .
H23 H 0.237098 0.945448 0.667064 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3100(3) 1.0413(2) 0.62678(17) 0.0491(10) Uani 1 1 d . . . . .
H24A H 0.335001 1.101350 0.640532 0.074 Uiso 1 1 calc R U . . .
H24B H 0.264308 1.024519 0.587317 0.074 Uiso 1 1 calc R U . . .
H24C H 0.362333 1.019930 0.617419 0.074 Uiso 1 1 calc R U . . .
C25 C 0.1745(2) 1.0339(2) 0.69490(18) 0.0462(9) Uani 1 1 d . . . . .
H25A H 0.144941 1.011940 0.730638 0.069 Uiso 1 1 calc R U . . .
H25B H 0.128533 1.013312 0.655339 0.069 Uiso 1 1 calc R U . . .
H25C H 0.194840 1.094044 0.707157 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4546(2) 1.23329(17) 0.86813(17) 0.0393(8) Uani 1 1 d D . . . .
H26A H 0.474162 1.224865 0.911446 0.047 Uiso 0.216(10) 1 calc R U P A 1
H26B H 0.500157 1.243469 0.907786 0.047 Uiso 0.784(10) 1 calc R U P A 2
C27A C 0.5543(10) 1.2782(11) 0.8547(13) 0.065(5) Uani 0.216(10) 1 d D U P A 1
H27A H 0.573699 1.336060 0.878219 0.098 Uiso 0.216(10) 1 calc R U P A 1
H27B H 0.598762 1.252991 0.869510 0.098 Uiso 0.216(10) 1 calc R U P A 1
H27C H 0.554695 1.274458 0.807613 0.098 Uiso 0.216(10) 1 calc R U P A 1
C27B C 0.5005(5) 1.2892(3) 0.8240(3) 0.065(2) Uani 0.784(10) 1 d D U P A 2
H27D H 0.518830 1.346733 0.848270 0.097 Uiso 0.784(10) 1 calc R U P A 2
H27E H 0.557071 1.277072 0.809736 0.097 Uiso 0.784(10) 1 calc R U P A 2
H27F H 0.455150 1.279807 0.785654 0.097 Uiso 0.784(10) 1 calc R U P A 2
C28 C 0.3683(3) 1.2567(2) 0.8882(2) 0.0727(13) Uani 1 1 d D . . . .
H28A H 0.324831 1.248315 0.849055 0.109 Uiso 1 1 calc R U . . .
H28B H 0.388892 1.314586 0.911853 0.109 Uiso 1 1 calc R U . . .
H28C H 0.335550 1.222301 0.916585 0.109 Uiso 1 1 calc R U . . .
C29 C 0.48992(18) 0.95723(16) 0.84725(13) 0.0217(6) Uani 1 1 d . . . . .
H29 H 0.473463 0.902891 0.815199 0.026 Uiso 1 1 calc R U . . .
C30 C 0.4571(2) 0.94126(18) 0.91187(14) 0.0287(7) Uani 1 1 d . . . . .
H30A H 0.466415 0.993706 0.942950 0.043 Uiso 1 1 calc R U . . .
H30B H 0.494212 0.911738 0.929561 0.043 Uiso 1 1 calc R U . . .
H30C H 0.389666 0.908059 0.904762 0.043 Uiso 1 1 calc R U . . .
C31 C 0.59759(19) 0.99766(18) 0.85502(15) 0.0308(7) Uani 1 1 d . . . . .
H31A H 0.617300 1.010007 0.813594 0.046 Uiso 1 1 calc R U . . .
H31B H 0.628233 0.960247 0.867136 0.046 Uiso 1 1 calc R U . . .
H31C H 0.616369 1.048694 0.889314 0.046 Uiso 1 1 calc R U . . .
C32 C 0.04585(17) 0.75550(15) 0.85806(13) 0.0185(6) Uani 1 1 d . . . . .
C33 C 0.08484(18) 0.83545(16) 0.90016(14) 0.0217(6) Uani 1 1 d . . . . .
C34 C 0.0273(2) 0.86793(17) 0.93927(15) 0.0275(7) Uani 1 1 d . . . . .
H34 H 0.055588 0.920299 0.968474 0.033 Uiso 1 1 calc R U . . .
C35 C -0.06855(18) 0.82855(16) 0.93820(14) 0.0230(6) Uani 1 1 d . . . . .
C36 C -0.10837(19) 0.75559(16) 0.89248(14) 0.0233(6) Uani 1 1 d . . . . .
H36 H -0.175135 0.729092 0.888003 0.028 Uiso 1 1 calc R U . . .
C37 C -0.05433(18) 0.71889(16) 0.85228(13) 0.0201(6) Uani 1 1 d . . . . .
C38 C 0.18372(19) 0.89455(17) 0.90018(15) 0.0296(7) Uani 1 1 d . . . . .
H38 H 0.223154 0.861558 0.880103 0.036 Uiso 1 1 calc R U . . .
C39 C 0.1764(2) 0.95151(19) 0.85632(18) 0.0405(8) Uani 1 1 d . . . . .
H39A H 0.150730 0.918922 0.811729 0.061 Uiso 1 1 calc R U . . .
H39B H 0.239596 0.990456 0.855943 0.061 Uiso 1 1 calc R U . . .
H39C H 0.134156 0.981722 0.873109 0.061 Uiso 1 1 calc R U . . .
C40 C 0.2352(2) 0.94537(18) 0.96750(17) 0.0397(8) Uani 1 1 d . . . . .
H40A H 0.199977 0.980936 0.987212 0.060 Uiso 1 1 calc R U . . .
H40B H 0.299325 0.979230 0.962844 0.060 Uiso 1 1 calc R U . . .
H40C H 0.239146 0.908536 0.995608 0.060 Uiso 1 1 calc R U . . .
C41 C -0.1241(2) 0.86549(18) 0.98703(15) 0.0313(7) Uani 1 1 d . . . . .
H41 H -0.099846 0.926377 0.992421 0.038 Uiso 1 1 calc R U . . .
C42 C -0.1052(2) 0.8482(2) 1.05347(16) 0.0450(9) Uani 1 1 d . . . . .
H42A H -0.138231 0.874790 1.085389 0.068 Uiso 1 1 calc R U . . .
H42B H -0.036741 0.869963 1.067980 0.068 Uiso 1 1 calc R U . . .
H42C H -0.128317 0.788817 1.049691 0.068 Uiso 1 1 calc R U . . .
C43 C -0.2301(2) 0.8362(2) 0.96590(17) 0.0377(8) Uani 1 1 d . . . . .
H43A H -0.256957 0.777413 0.964114 0.057 Uiso 1 1 calc R U . . .
H43B H -0.241815 0.845611 0.922525 0.057 Uiso 1 1 calc R U . . .
H43C H -0.260202 0.866650 0.997406 0.057 Uiso 1 1 calc R U . . .
C44 C -0.10851(18) 0.64456(16) 0.79845(13) 0.0219(6) Uani 1 1 d . . . . .
H44 H -0.066111 0.610995 0.786968 0.026 Uiso 1 1 calc R U . . .
C45 C -0.20046(19) 0.58912(17) 0.81682(15) 0.0281(7) Uani 1 1 d . . . . .
H45A H -0.188159 0.580330 0.860333 0.042 Uiso 1 1 calc R U . . .
H45B H -0.222618 0.536153 0.784676 0.042 Uiso 1 1 calc R U . . .
H45C H -0.249239 0.615537 0.817162 0.042 Uiso 1 1 calc R U . . .
C46 C -0.13115(19) 0.67363(18) 0.73782(14) 0.0283(7) Uani 1 1 d . . . . .
H46A H -0.172105 0.707304 0.748044 0.042 Uiso 1 1 calc R U . . .
H46B H -0.163855 0.625844 0.701910 0.042 Uiso 1 1 calc R U . . .
H46C H -0.071962 0.706313 0.724778 0.042 Uiso 1 1 calc R U . . .
C47 C 0.11676(17) 0.61055(16) 0.87128(13) 0.0178(5) Uani 1 1 d . . . . .
C48 C 0.17460(18) 0.63938(16) 0.93230(13) 0.0194(6) Uani 1 1 d . . . . .
C49 C 0.18520(19) 0.58466(17) 0.96846(14) 0.0242(6) Uani 1 1 d . . . . .
H49 H 0.224882 0.605912 1.009105 0.029 Uiso 1 1 calc R U . . .
C50 C 0.14078(19) 0.50110(17) 0.94801(14) 0.0232(6) Uani 1 1 d . . . . .
C51 C 0.08182(19) 0.47279(16) 0.88917(13) 0.0227(6) Uani 1 1 d . . . . .
H51 H 0.049062 0.415475 0.874354 0.027 Uiso 1 1 calc R U . . .
C52 C 0.06841(18) 0.52464(16) 0.85073(13) 0.0190(6) Uani 1 1 d . . . . .
C53 C 0.22602(19) 0.73019(17) 0.96395(13) 0.0244(6) Uani 1 1 d . . . . .
H53 H 0.212907 0.762563 0.933164 0.029 Uiso 1 1 calc R U . . .
C54 C 0.1864(2) 0.75607(19) 1.02759(16) 0.0435(9) Uani 1 1 d . . . . .
H54A H 0.187473 0.718500 1.055629 0.065 Uiso 1 1 calc R U . . .
H54B H 0.120859 0.754168 1.017527 0.065 Uiso 1 1 calc R U . . .
H54C H 0.225389 0.812114 1.050332 0.065 Uiso 1 1 calc R U . . .
C55 C 0.3333(2) 0.7498(2) 0.97493(16) 0.0378(8) Uani 1 1 d . . . . .
H55A H 0.364044 0.808925 0.992731 0.057 Uiso 1 1 calc R U . . .
H55B H 0.356295 0.733027 0.933236 0.057 Uiso 1 1 calc R U . . .
H55C H 0.348439 0.719899 1.005895 0.057 Uiso 1 1 calc R U . . .
C56 C 0.1527(2) 0.44287(18) 0.98877(14) 0.0289(7) Uani 1 1 d . . . . .
H56 H 0.191899 0.476728 1.031039 0.035 Uiso 1 1 calc R U . . .
C57 C 0.0581(2) 0.3915(2) 1.00454(17) 0.0422(9) Uani 1 1 d . . . . .
H57A H 0.018090 0.357861 0.963826 0.063 Uiso 1 1 calc R U . . .
H57B H 0.026413 0.427769 1.028211 0.063 Uiso 1 1 calc R U . . .
H57C H 0.068693 0.355724 1.031781 0.063 Uiso 1 1 calc R U . . .
C58 C 0.2062(2) 0.38825(19) 0.95444(16) 0.0367(8) Uani 1 1 d . . . . .
H58A H 0.166605 0.350632 0.914843 0.055 Uiso 1 1 calc R U . . .
H58B H 0.220972 0.356483 0.983925 0.055 Uiso 1 1 calc R U . . .
H58C H 0.265333 0.422592 0.942529 0.055 Uiso 1 1 calc R U . . .
C59 C -0.00636(18) 0.48174(16) 0.79100(13) 0.0204(6) Uani 1 1 d . . . . .
H59 H -0.011392 0.524099 0.767411 0.024 Uiso 1 1 calc R U . . .
C60 C -0.10306(19) 0.44419(18) 0.81346(15) 0.0298(7) Uani 1 1 d . . . . .
H60A H -0.102367 0.397432 0.831395 0.045 Uiso 1 1 calc R U . . .
H60B H -0.152731 0.425477 0.776117 0.045 Uiso 1 1 calc R U . . .
H60C H -0.115926 0.485626 0.847243 0.045 Uiso 1 1 calc R U . . .
C61 C 0.0159(2) 0.41461(16) 0.74287(14) 0.0263(6) Uani 1 1 d . . . . .
H61A H 0.079200 0.437089 0.729929 0.040 Uiso 1 1 calc R U . . .
H61B H -0.031479 0.393969 0.704065 0.040 Uiso 1 1 calc R U . . .
H61C H 0.014387 0.369549 0.763613 0.040 Uiso 1 1 calc R U . . .
C62 C 0.40440(18) 0.74112(16) 0.57721(13) 0.0193(6) Uani 1 1 d . . . . .
C63 C 0.35333(19) 0.75792(17) 0.52640(14) 0.0240(6) Uani 1 1 d . . . . .
C64 C 0.3520(2) 0.71921(18) 0.46148(14) 0.0293(7) Uani 1 1 d . . . . .
H64 H 0.316956 0.731467 0.428543 0.035 Uiso 1 1 calc R U . . .
C65 C 0.3991(2) 0.66394(18) 0.44261(14) 0.0291(7) Uani 1 1 d . . . . .
C66 C 0.44878(19) 0.64734(17) 0.49224(14) 0.0261(6) Uani 1 1 d . . . . .
H66 H 0.482211 0.609640 0.480779 0.031 Uiso 1 1 calc R U . . .
C67 C 0.45183(18) 0.68309(16) 0.55750(13) 0.0211(6) Uani 1 1 d . . . . .
C68 C 0.2971(2) 0.81715(18) 0.53771(15) 0.0287(7) Uani 1 1 d . . . . .
H68 H 0.307183 0.844025 0.585467 0.034 Uiso 1 1 calc R U . . .
C69 C 0.3311(2) 0.88467(19) 0.49990(16) 0.0391(8) Uani 1 1 d . . . . .
H69A H 0.398210 0.916238 0.514907 0.059 Uiso 1 1 calc R U . . .
H69B H 0.293270 0.921379 0.507739 0.059 Uiso 1 1 calc R U . . .
H69C H 0.323560 0.859356 0.453012 0.059 Uiso 1 1 calc R U . . .
C70 C 0.1908(2) 0.7713(2) 0.51774(16) 0.0389(8) Uani 1 1 d . . . . .
H70A H 0.179178 0.746507 0.470622 0.058 Uiso 1 1 calc R U . . .
H70B H 0.155669 0.809926 0.528156 0.058 Uiso 1 1 calc R U . . .
H70C H 0.169516 0.728163 0.541649 0.058 Uiso 1 1 calc R U . . .
C71 C 0.3957(2) 0.61936(19) 0.37241(15) 0.0388(8) Uani 1 1 d D . . . .
H71A H 0.455372 0.605600 0.377115 0.047 Uiso 0.22(2) 1 calc R U P B 1
H71B H 0.460044 0.614912 0.366369 0.047 Uiso 0.78(2) 1 calc R U P B 2
C72A C 0.427(3) 0.6795(13) 0.3291(12) 0.062(5) Uani 0.22(2) 1 d D U P B 1
H72A H 0.385422 0.712644 0.330526 0.093 Uiso 0.22(2) 1 calc R U P B 1
H72B H 0.424351 0.648989 0.284004 0.093 Uiso 0.22(2) 1 calc R U P B 1
H72C H 0.492761 0.715583 0.344934 0.093 Uiso 0.22(2) 1 calc R U P B 1
C72B C 0.3705(10) 0.6611(5) 0.3208(3) 0.062(3) Uani 0.78(2) 1 d D U P B 2
H72D H 0.306002 0.663173 0.323758 0.093 Uiso 0.78(2) 1 calc R U P B 2
H72E H 0.373757 0.629743 0.277165 0.093 Uiso 0.78(2) 1 calc R U P B 2
H72F H 0.415527 0.717020 0.328404 0.093 Uiso 0.78(2) 1 calc R U P B 2
C73 C 0.3252(3) 0.5330(2) 0.3580(2) 0.0695(12) Uani 1 1 d D . . . .
H73A H 0.336169 0.506112 0.392393 0.104 Uiso 1 1 calc R U . . .
H73B H 0.333430 0.501785 0.315667 0.104 Uiso 1 1 calc R U . . .
H73C H 0.260509 0.535363 0.356623 0.104 Uiso 1 1 calc R U . . .
C74 C 0.51065(18) 0.65800(16) 0.60564(14) 0.0222(6) Uani 1 1 d . . . . .
H74 H 0.502790 0.684468 0.650930 0.027 Uiso 1 1 calc R U . . .
C75 C 0.61626(19) 0.68906(19) 0.59759(15) 0.0306(7) Uani 1 1 d . . . . .
H75A H 0.625901 0.664267 0.553387 0.046 Uiso 1 1 calc R U . . .
H75B H 0.652611 0.673835 0.629780 0.046 Uiso 1 1 calc R U . . .
H75C H 0.637900 0.748960 0.604463 0.046 Uiso 1 1 calc R U . . .
C76 C 0.4758(2) 0.56510(17) 0.59839(15) 0.0324(7) Uani 1 1 d . . . . .
H76A H 0.407833 0.546285 0.602773 0.049 Uiso 1 1 calc R U . . .
H76B H 0.510841 0.551663 0.632496 0.049 Uiso 1 1 calc R U . . .
H76C H 0.486401 0.537766 0.555264 0.049 Uiso 1 1 calc R U . . .
C77 C 0.54384(18) 0.83488(15) 0.70366(13) 0.0190(6) Uani 1 1 d . . . . .
C78 C 0.59542(18) 0.90248(16) 0.67978(14) 0.0215(6) Uani 1 1 d . . . . .
C79 C 0.69171(19) 0.94231(17) 0.70048(15) 0.0264(6) Uani 1 1 d . . . . .
H79 H 0.724607 0.987260 0.683005 0.032 Uiso 1 1 calc R U . . .
C80 C 0.74156(18) 0.91899(17) 0.74563(15) 0.0256(6) Uani 1 1 d . . . . .
C81 C 0.69112(18) 0.85189(16) 0.76865(14) 0.0236(6) Uani 1 1 d . . . . .
H81 H 0.724016 0.834045 0.799031 0.028 Uiso 1 1 calc R U . . .
C82 C 0.59551(18) 0.80967(16) 0.74969(13) 0.0198(6) Uani 1 1 d . . . . .
C83 C 0.5516(2) 0.93475(17) 0.62875(14) 0.0260(6) Uani 1 1 d . . . . .
H83 H 0.481679 0.904419 0.621379 0.031 Uiso 1 1 calc R U . . .
C84 C 0.5656(2) 1.02645(17) 0.65207(17) 0.0350(8) Uani 1 1 d . . . . .
H84A H 0.633561 1.058020 0.658326 0.052 Uiso 1 1 calc R U . . .
H84B H 0.539337 1.036300 0.693575 0.052 Uiso 1 1 calc R U . . .
H84C H 0.532885 1.043679 0.619212 0.052 Uiso 1 1 calc R U . . .
C85 C 0.5907(2) 0.9167(2) 0.56364(15) 0.0375(8) Uani 1 1 d . . . . .
H85A H 0.560915 0.936798 0.531301 0.056 Uiso 1 1 calc R U . . .
H85B H 0.576683 0.857315 0.548225 0.056 Uiso 1 1 calc R U . . .
H85C H 0.659587 0.944375 0.569638 0.056 Uiso 1 1 calc R U . . .
C86 C 0.8451(2) 0.96533(18) 0.76983(17) 0.0385(8) Uani 1 1 d D . . . .
H86A H 0.869629 1.008589 0.745092 0.046 Uiso 0.74(4) 1 calc R U P C 1
H86B H 0.859861 1.012909 0.748822 0.046 Uiso 0.26(4) 1 calc R U P C 2
C87 C 0.8579(3) 1.0056(3) 0.84269(19) 0.0710(13) Uani 1 1 d D . . . .
H87A H 0.816962 1.039614 0.850906 0.106 Uiso 1 1 calc R U . . .
H87B H 0.924390 1.040177 0.856519 0.106 Uiso 1 1 calc R U . . .
H87C H 0.840737 0.963067 0.867456 0.106 Uiso 1 1 calc R U . . .
C88A C 0.9075(6) 0.9105(6) 0.7641(12) 0.063(3) Uani 0.74(4) 1 d D U P C 1
H88A H 0.973462 0.944278 0.780559 0.094 Uiso 0.74(4) 1 calc R U P C 1
H88B H 0.885208 0.869538 0.789878 0.094 Uiso 0.74(4) 1 calc R U P C 1
H88C H 0.903607 0.882523 0.718109 0.094 Uiso 0.74(4) 1 calc R U P C 1
C88B C 0.900(2) 0.9122(18) 0.734(2) 0.060(5) Uani 0.26(4) 1 d D U P C 2
H88D H 0.968121 0.939347 0.748368 0.090 Uiso 0.26(4) 1 calc R U P C 2
H88E H 0.879616 0.858485 0.745386 0.090 Uiso 0.26(4) 1 calc R U P C 2
H88F H 0.887028 0.904657 0.687134 0.090 Uiso 0.26(4) 1 calc R U P C 2
C89 C 0.55201(18) 0.73700(16) 0.77995(14) 0.0208(6) Uani 1 1 d . . . . .
H89 H 0.489927 0.702978 0.753030 0.025 Uiso 1 1 calc R U . . .
C90 C 0.53123(19) 0.76437(18) 0.84965(14) 0.0271(7) Uani 1 1 d . . . . .
H90A H 0.589897 0.802014 0.876578 0.041 Uiso 1 1 calc R U . . .
H90B H 0.506325 0.716247 0.867873 0.041 Uiso 1 1 calc R U . . .
H90C H 0.484126 0.792442 0.849303 0.041 Uiso 1 1 calc R U . . .
C91 C 0.61298(19) 0.68158(17) 0.77898(15) 0.0274(7) Uani 1 1 d . . . . .
H91A H 0.671050 0.710788 0.809576 0.041 Uiso 1 1 calc R U . . .
H91B H 0.629751 0.666857 0.734739 0.041 Uiso 1 1 calc R U . . .
H91C H 0.577211 0.631589 0.792024 0.041 Uiso 1 1 calc R U . . .
C92_1 C 0.8330(3) 0.2024(2) 0.7610(2) 0.0594(11) Uani 1 1 d . . . . .
C93_1 C 0.8460(3) 0.1867(2) 0.6938(2) 0.0716(13) Uani 1 1 d . . . . .
H93_1 H 0.798784 0.184683 0.661031 0.086 Uiso 1 1 calc R U . . .
C94_1 C 0.9304(4) 0.1745(3) 0.6777(2) 0.0748(15) Uani 1 1 d . . . . .
H94_1 H 0.939062 0.162765 0.632771 0.090 Uiso 1 1 calc R U . . .
C95_1 C 1.0001(4) 0.1783(3) 0.7216(3) 0.0834(16) Uani 1 1 d . . . . .
H95_1 H 1.056880 0.170218 0.707985 0.100 Uiso 1 1 calc R U . . .
C96_1 C 0.9888(4) 0.1935(3) 0.7850(3) 0.0797(15) Uani 1 1 d . . . . .
H96_1 H 1.037474 0.195330 0.816495 0.096 Uiso 1 1 calc R U . . .
C97_1 C 0.9063(3) 0.2067(2) 0.80550(19) 0.0517(10) Uani 1 1 d . . . . .
H97_1 H 0.900514 0.218855 0.850922 0.062 Uiso 1 1 calc R U . . .
C98_1 C 0.7428(3) 0.2119(3) 0.7819(2) 0.0849(15) Uani 1 1 d . . . . .
H98A_1 H 0.700026 0.206975 0.743391 0.127 Uiso 1 1 calc R U . . .
H98B_1 H 0.712729 0.168986 0.804448 0.127 Uiso 1 1 calc R U . . .
H98C_1 H 0.756121 0.265987 0.811608 0.127 Uiso 1 1 calc R U . . .
C100_2 C 0.9243(3) 1.0245(3) 0.5178(2) 0.0904(16) Uani 1 1 d D . . . .
H100_2 H 0.871188 1.040226 0.530326 0.109 Uiso 1 1 calc R U . . .
C101_2 C 0.9722(4) 1.0527(3) 0.4707(2) 0.0879(16) Uani 1 1 d D . . . .
H101_2 H 0.954380 1.089828 0.450309 0.105 Uiso 1 1 calc R U . . .
C99_2 C 0.9532(4) 0.9724(3) 0.5477(2) 0.0818(15) Uani 1 1 d D . . . .
H99A_2 H 0.920585 0.953565 0.581962 0.098 Uiso 0.5 1 calc R U P D 1
C102_2 C 0.9051(6) 0.9442(6) 0.5940(5) 0.083(3) Uani 0.5 1 d D . P E 2
H10A_2 H 0.854289 0.967977 0.601395 0.124 Uiso 0.5 1 calc R U P E 2
H10B_2 H 0.877394 0.884215 0.580165 0.124 Uiso 0.5 1 calc R U P E 2
H10C_2 H 0.948107 0.959460 0.634651 0.124 Uiso 0.5 1 calc R U P E 2
C1_3 C 0.4235(7) 0.4437(6) 0.0756(5) 0.082(3) Uiso 0.5 1 d D U P F 2
H1A_3 H 0.377134 0.470707 0.089534 0.123 Uiso 0.5 1 calc R U P F 2
H1B_3 H 0.390316 0.385009 0.056902 0.123 Uiso 0.5 1 calc R U P F 2
H1C_3 H 0.468527 0.450480 0.113432 0.123 Uiso 0.5 1 calc R U P F 2
C2_3 C 0.4765(6) 0.4818(5) 0.0248(4) 0.069(2) Uiso 0.5 1 d D U P F 2
C3_3 C 0.5413(7) 0.4645(6) -0.0051(5) 0.057(3) Uiso 0.5 1 d D U P F 2
H3_3 H 0.564081 0.423277 0.004860 0.068 Uiso 0.5 1 calc R U P F 2
C4_3 C 0.5821(7) 0.5073(6) -0.0552(5) 0.087(3) Uiso 0.5 1 d D U P F 2
H4_3 H 0.626843 0.492279 -0.081296 0.104 Uiso 0.5 1 calc R U P F 2
C5_3 C 0.5478(6) 0.5754(5) -0.0616(4) 0.056(2) Uiso 0.5 1 d D U P F 2
H5_3 H 0.574384 0.610830 -0.089114 0.068 Uiso 0.5 1 calc R U P F 2
C6_3 C 0.4830(7) 0.5846(6) -0.0297(5) 0.083(3) Uiso 0.5 1 d D U P F 2
H6_3 H 0.459315 0.626150 -0.037921 0.099 Uiso 0.5 1 calc R U P F 2
C7_3 C 0.4393(8) 0.5444(7) 0.0158(6) 0.076(4) Uiso 0.5 1 d D U P F 2
H7_3 H 0.390325 0.557071 0.038467 0.091 Uiso 0.5 1 calc R U P F 2
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'
O O 0.0106 0.0060 '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'
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'
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
C16 Rh Si3 104.89(8) . . ?
C16 Rh Si7 99.54(8) . . ?
Si3 Rh Si7 132.05(3) . . ?
C16 Rh Si2 102.58(9) . . ?
Si3 Rh Si2 97.85(3) . . ?
Si7 Rh Si2 116.30(3) . . ?
C16 Rh Si4 150.31(9) . . ?
Si3 Rh Si4 87.62(2) . . ?
Si7 Rh Si4 54.36(2) . . ?
Si2 Rh Si4 102.19(2) . . ?
C16 Rh Si1 157.32(9) . . ?
Si3 Rh Si1 72.23(2) . . ?
Si7 Rh Si1 98.48(2) . . ?
Si2 Rh Si1 56.69(2) . . ?
Si4 Rh Si1 52.08(2) . . ?
Si4 Si1 Si2 112.94(4) . . ?
Si4 Si1 Si6 83.91(3) . . ?
Si2 Si1 Si6 128.14(4) . . ?
Si4 Si1 Rh 63.89(3) . . ?
Si2 Si1 Rh 57.20(2) . . ?
Si6 Si1 Rh 94.98(3) . . ?
Si7 Si4 Si1 110.38(4) . . ?
Si7 Si4 Si5 138.57(4) . . ?
Si1 Si4 Si5 96.88(4) . . ?
Si7 Si4 Rh 56.40(2) . . ?
Si1 Si4 Rh 64.02(3) . . ?
Si5 Si4 Rh 115.58(3) . . ?
Cl1 Si3 Rh 124.51(4) . . ?
Cl1 Si3 Si6 117.15(4) . . ?
Rh Si3 Si6 111.19(3) . . ?
C17 Si6 Si3 132.28(9) . . ?
C17 Si6 Si5 124.13(9) . . ?
Si3 Si6 Si5 98.27(4) . . ?
C17 Si6 Si1 122.63(9) . . ?
Si3 Si6 Si1 73.13(3) . . ?
Si5 Si6 Si1 89.52(3) . . ?
C47 Si2 C32 106.47(11) . . ?
C47 Si2 Si1 113.22(8) . . ?
C32 Si2 Si1 117.71(8) . . ?
C47 Si2 Rh 116.92(8) . . ?
C32 Si2 Rh 130.37(8) . . ?
Si1 Si2 Rh 66.11(3) . . ?
C62 Si5 C77 107.78(11) . . ?
C62 Si5 Si4 108.60(8) . . ?
C77 Si5 Si4 116.17(8) . . ?
C62 Si5 Si6 128.66(8) . . ?
C77 Si5 Si6 109.38(9) . . ?
Si4 Si5 Si6 85.00(3) . . ?
N2 Si7 N1 71.55(10) . . ?
N2 Si7 Si4 126.46(8) . . ?
N1 Si7 Si4 115.88(7) . . ?
N2 Si7 C1 36.06(9) . . ?
N1 Si7 C1 35.53(9) . . ?
Si4 Si7 C1 130.71(7) . . ?
N2 Si7 Rh 131.56(7) . . ?
N1 Si7 Rh 149.81(8) . . ?
Si4 Si7 Rh 69.24(3) . . ?
C1 Si7 Rh 159.27(7) . . ?
C1 N1 C2 129.6(2) . . ?
C1 N1 Si7 90.96(15) . . ?
C2 N1 Si7 137.49(18) . . ?
C1 N2 C6 131.0(2) . . ?
C1 N2 Si7 91.04(16) . . ?
C6 N2 Si7 134.42(17) . . ?
N1 C1 N2 106.3(2) . . ?
N1 C1 C10 127.5(2) . . ?
N2 C1 C10 126.2(2) . . ?
N1 C1 Si7 53.51(12) . . ?
N2 C1 Si7 52.90(13) . . ?
C10 C1 Si7 176.45(19) . . ?
N1 C2 C4 111.4(2) . . ?
N1 C2 C3 106.9(2) . . ?
C4 C2 C3 109.6(2) . . ?
N1 C2 C5 109.4(2) . . ?
C4 C2 C5 110.4(2) . . ?
C3 C2 C5 109.1(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 105.8(2) . . ?
N2 C6 C9 109.5(2) . . ?
C7 C6 C9 110.7(2) . . ?
N2 C6 C8 111.7(2) . . ?
C7 C6 C8 108.6(2) . . ?
C9 C6 C8 110.4(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 120.3(2) . . ?
C11 C10 C1 119.2(2) . . ?
C15 C10 C1 120.6(2) . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 119.9(3) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
O1 C16 Rh 177.8(3) . . ?
C22 C17 C18 117.7(2) . . ?
C22 C17 Si6 120.26(18) . . ?
C18 C17 Si6 121.9(2) . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 C23 116.4(2) . . ?
C17 C18 C23 124.0(2) . . ?
C20 C19 C18 123.0(3) . . ?
C20 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C19 C20 C21 117.0(3) . . ?
C19 C20 C26 121.7(3) . . ?
C21 C20 C26 121.2(3) . . ?
C22 C21 C20 122.7(3) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C17 119.9(2) . . ?
C21 C22 C29 116.6(2) . . ?
C17 C22 C29 123.6(2) . . ?
C18 C23 C25 112.6(3) . . ?
C18 C23 C24 109.4(2) . . ?
C25 C23 C24 111.2(3) . . ?
C18 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
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 . . ?
C20 C26 C27A 108.8(8) . . ?
C20 C26 C28 111.2(3) . . ?
C27A C26 C28 136.3(9) . . ?
C20 C26 C27B 110.2(3) . . ?
C28 C26 C27B 105.9(4) . . ?
C20 C26 H26A 96.3 . . ?
C27A C26 H26A 96.3 . . ?
C28 C26 H26A 96.3 . . ?
C20 C26 H26B 109.8 . . ?
C28 C26 H26B 109.8 . . ?
C27B C26 H26B 109.8 . . ?
C26 C27A H27A 109.5 . . ?
C26 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26 C27B H27D 109.5 . . ?
C26 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C22 111.6(2) . . ?
C30 C29 C31 110.4(2) . . ?
C22 C29 C31 111.5(2) . . ?
C30 C29 H29 107.7 . . ?
C22 C29 H29 107.7 . . ?
C31 C29 H29 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 116.1(2) . . ?
C37 C32 Si2 118.01(18) . . ?
C33 C32 Si2 125.39(19) . . ?
C34 C33 C32 119.6(2) . . ?
C34 C33 C38 115.1(2) . . ?
C32 C33 C38 124.8(2) . . ?
C35 C34 C33 123.7(3) . . ?
C35 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
C36 C35 C34 116.6(3) . . ?
C36 C35 C41 123.4(2) . . ?
C34 C35 C41 120.0(2) . . ?
C35 C36 C37 122.4(3) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C32 120.8(2) . . ?
C36 C37 C44 116.7(2) . . ?
C32 C37 C44 122.3(2) . . ?
C33 C38 C39 108.3(2) . . ?
C33 C38 C40 115.4(3) . . ?
C39 C38 C40 109.8(2) . . ?
C33 C38 H38 107.7 . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C35 114.1(3) . . ?
C43 C41 C42 109.8(3) . . ?
C35 C41 C42 109.8(2) . . ?
C43 C41 H41 107.6 . . ?
C35 C41 H41 107.6 . . ?
C42 C41 H41 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 C44 C46 108.7(2) . . ?
C37 C44 C45 114.4(2) . . ?
C46 C44 C45 109.8(2) . . ?
C37 C44 H44 107.9 . . ?
C46 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 116.9(2) . . ?
C48 C47 Si2 118.33(19) . . ?
C52 C47 Si2 124.50(19) . . ?
C49 C48 C47 120.6(2) . . ?
C49 C48 C53 115.7(2) . . ?
C47 C48 C53 123.7(2) . . ?
C50 C49 C48 122.9(3) . . ?
C50 C49 H49 118.5 . . ?
C48 C49 H49 118.5 . . ?
C49 C50 C51 116.7(2) . . ?
C49 C50 C56 121.8(3) . . ?
C51 C50 C56 121.4(3) . . ?
C50 C51 C52 123.0(3) . . ?
C50 C51 H51 118.5 . . ?
C52 C51 H51 118.5 . . ?
C51 C52 C47 119.9(2) . . ?
C51 C52 C59 114.4(2) . . ?
C47 C52 C59 125.5(2) . . ?
C55 C53 C48 111.8(2) . . ?
C55 C53 C54 111.7(2) . . ?
C48 C53 C54 110.3(2) . . ?
C55 C53 H53 107.6 . . ?
C48 C53 H53 107.6 . . ?
C54 C53 H53 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C56 C57 111.7(2) . . ?
C50 C56 C58 110.6(2) . . ?
C57 C56 C58 110.9(3) . . ?
C50 C56 H56 107.8 . . ?
C57 C56 H56 107.8 . . ?
C58 C56 H56 107.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 C59 C52 114.2(2) . . ?
C61 C59 C60 108.6(2) . . ?
C52 C59 C60 109.5(2) . . ?
C61 C59 H59 108.1 . . ?
C52 C59 H59 108.1 . . ?
C60 C59 H59 108.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C67 116.3(3) . . ?
C63 C62 Si5 127.5(2) . . ?
C67 C62 Si5 116.19(19) . . ?
C64 C63 C62 120.3(3) . . ?
C64 C63 C68 115.6(2) . . ?
C62 C63 C68 124.1(3) . . ?
C65 C64 C63 123.2(3) . . ?
C65 C64 H64 118.4 . . ?
C63 C64 H64 118.4 . . ?
C64 C65 C66 116.5(3) . . ?
C64 C65 C71 123.7(3) . . ?
C66 C65 C71 119.7(3) . . ?
C67 C66 C65 122.9(3) . . ?
C67 C66 H66 118.5 . . ?
C65 C66 H66 118.5 . . ?
C66 C67 C62 120.8(2) . . ?
C66 C67 C74 115.9(2) . . ?
C62 C67 C74 123.3(2) . . ?
C63 C68 C70 110.9(2) . . ?
C63 C68 C69 111.4(2) . . ?
C70 C68 C69 109.7(2) . . ?
C63 C68 H68 108.3 . . ?
C70 C68 H68 108.3 . . ?
C69 C68 H68 108.3 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C65 C71 C73 110.9(3) . . ?
C65 C71 C72A 111.2(10) . . ?
C73 C71 C72A 131.5(13) . . ?
C65 C71 C72B 115.3(3) . . ?
C73 C71 C72B 107.4(5) . . ?
C65 C71 H71A 98.3 . . ?
C73 C71 H71A 98.3 . . ?
C72A C71 H71A 98.3 . . ?
C65 C71 H71B 107.6 . . ?
C73 C71 H71B 107.6 . . ?
C72B C71 H71B 107.6 . . ?
C71 C72A H72A 109.5 . . ?
C71 C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C71 C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C71 C72B H72D 109.5 . . ?
C71 C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C71 C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C76 C74 C75 110.7(2) . . ?
C76 C74 C67 111.6(2) . . ?
C75 C74 C67 110.9(2) . . ?
C76 C74 H74 107.8 . . ?
C75 C74 H74 107.8 . . ?
C67 C74 H74 107.8 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C82 116.9(2) . . ?
C78 C77 Si5 116.81(18) . . ?
C82 C77 Si5 126.31(19) . . ?
C79 C78 C77 120.8(2) . . ?
C79 C78 C83 115.9(2) . . ?
C77 C78 C83 123.2(2) . . ?
C80 C79 C78 122.5(2) . . ?
C80 C79 H79 118.7 . . ?
C78 C79 H79 118.7 . . ?
C79 C80 C81 116.7(2) . . ?
C79 C80 C86 121.8(3) . . ?
C81 C80 C86 121.5(3) . . ?
C82 C81 C80 123.4(2) . . ?
C82 C81 H81 118.3 . . ?
C80 C81 H81 118.3 . . ?
C81 C82 C77 119.7(2) . . ?
C81 C82 C89 116.0(2) . . ?
C77 C82 C89 124.3(2) . . ?
C85 C83 C78 110.6(2) . . ?
C85 C83 C84 111.1(2) . . ?
C78 C83 C84 112.2(2) . . ?
C85 C83 H83 107.6 . . ?
C78 C83 H83 107.6 . . ?
C84 C83 H83 107.6 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C80 C86 C87 110.6(3) . . ?
C80 C86 C88A 113.7(5) . . ?
C87 C86 C88A 104.4(9) . . ?
C80 C86 C88B 105.7(13) . . ?
C87 C86 C88B 127.3(18) . . ?
C80 C86 H86A 109.3 . . ?
C87 C86 H86A 109.3 . . ?
C88A C86 H86A 109.3 . . ?
C80 C86 H86B 103.5 . . ?
C87 C86 H86B 103.5 . . ?
C88B C86 H86B 103.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88A H88A 109.5 . . ?
C86 C88A H88B 109.5 . . ?
H88A C88A H88B 109.5 . . ?
C86 C88A H88C 109.5 . . ?
H88A C88A H88C 109.5 . . ?
H88B C88A H88C 109.5 . . ?
C86 C88B H88D 109.5 . . ?
C86 C88B H88E 109.5 . . ?
H88D C88B H88E 109.5 . . ?
C86 C88B H88F 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
C90 C89 C82 112.1(2) . . ?
C90 C89 C91 109.5(2) . . ?
C82 C89 C91 113.0(2) . . ?
C90 C89 H89 107.3 . . ?
C82 C89 H89 107.3 . . ?
C91 C89 H89 107.3 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C97_1 C92_1 C93_1 117.5(4) . . ?
C97_1 C92_1 C98_1 121.8(4) . . ?
C93_1 C92_1 C98_1 120.7(4) . . ?
C94_1 C93_1 C92_1 117.5(5) . . ?
C94_1 C93_1 H93_1 121.3 . . ?
C92_1 C93_1 H93_1 121.3 . . ?
C95_1 C94_1 C93_1 124.0(5) . . ?
C95_1 C94_1 H94_1 118.0 . . ?
C93_1 C94_1 H94_1 118.0 . . ?
C96_1 C95_1 C94_1 118.9(5) . . ?
C96_1 C95_1 H95_1 120.6 . . ?
C94_1 C95_1 H95_1 120.6 . . ?
C95_1 C96_1 C97_1 120.9(5) . . ?
C95_1 C96_1 H96_1 119.5 . . ?
C97_1 C96_1 H96_1 119.5 . . ?
C92_1 C97_1 C96_1 121.2(4) . . ?
C92_1 C97_1 H97_1 119.4 . . ?
C96_1 C97_1 H97_1 119.4 . . ?
C92_1 C98_1 H98A_1 109.5 . . ?
C92_1 C98_1 H98B_1 109.5 . . ?
H98A_1 C98_1 H98B_1 109.5 . . ?
C92_1 C98_1 H98C_1 109.5 . . ?
H98A_1 C98_1 H98C_1 109.5 . . ?
H98B_1 C98_1 H98C_1 109.5 . . ?
C101_2 C100_2 C99_2 119.0(5) . . ?
C101_2 C100_2 H100_2 120.5 . . ?
C99_2 C100_2 H100_2 120.5 . . ?
C100_2 C101_2 C99_2 119.5(5) . 2_776 ?
C100_2 C101_2 H101_2 120.3 . . ?
C99_2 C101_2 H101_2 120.3 2_776 . ?
C102_2 C99_2 C100_2 118.8(6) . . ?
C101_2 C99_2 C100_2 121.5(5) 2_776 . ?
C101_2 C99_2 H99A_2 119.2 2_776 . ?
C100_2 C99_2 H99A_2 119.2 . . ?
C99_2 C102_2 H10A_2 109.5 . . ?
C99_2 C102_2 H10B_2 109.5 . . ?
H10A_2 C102_2 H10B_2 109.5 . . ?
C99_2 C102_2 H10C_2 109.5 . . ?
H10A_2 C102_2 H10C_2 109.5 . . ?
H10B_2 C102_2 H10C_2 109.5 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C3_3 C2_3 C7_3 124.5(9) . . ?
C3_3 C2_3 C1_3 129.1(8) . . ?
C7_3 C2_3 C1_3 106.3(7) . . ?
C2_3 C3_3 C4_3 120.9(9) . . ?
C2_3 C3_3 H3_3 119.5 . . ?
C4_3 C3_3 H3_3 119.5 . . ?
C3_3 C3_3 H3_3 154.3 2_665 . ?
C3_3 C4_3 C5_3 114.4(8) . . ?
C3_3 C4_3 H4_3 122.8 . . ?
C5_3 C4_3 H4_3 122.8 . . ?
C6_3 C5_3 C4_3 117.3(8) . . ?
C6_3 C5_3 H5_3 121.4 . . ?
C4_3 C5_3 H5_3 121.4 . . ?
C5_3 C6_3 C7_3 130.7(10) . . ?
C5_3 C6_3 H6_3 114.7 . . ?
C7_3 C6_3 H6_3 114.7 . . ?
C5_3 C6_3 H3_3 162.9(12) . 2_665 ?
C7_3 C6_3 H3_3 33.0(8) . 2_665 ?
H6_3 C6_3 H3_3 81.9 . 2_665 ?
C6_3 C7_3 C2_3 111.8(9) . . ?
C6_3 C7_3 H7_3 124.1 . . ?
C2_3 C7_3 H7_3 124.1 . . ?
C6_3 C7_3 H3_3 37.4(10) . 2_665 ?
C2_3 C7_3 H3_3 148.4(15) . 2_665 ?
H7_3 C7_3 H3_3 87.1 . 2_665 ?
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
Rh C16 1.857(3) . ?
Rh Si3 2.2455(7) . ?
Rh Si7 2.3104(7) . ?
Rh Si2 2.3872(8) . ?
Rh Si4 2.5936(7) . ?
Rh Si1 2.5965(7) . ?
Cl1 Si3 2.1022(10) . ?
Si1 Si4 2.2786(10) . ?
Si1 Si2 2.3734(10) . ?
Si1 Si6 2.4992(10) . ?
Si4 Si7 2.2541(10) . ?
Si4 Si5 2.3329(10) . ?
Si3 Si6 2.3078(10) . ?
Si6 C17 1.907(3) . ?
Si6 Si5 2.4006(10) . ?
Si2 C47 1.944(3) . ?
Si2 C32 1.947(3) . ?
Si5 C62 1.919(3) . ?
Si5 C77 1.922(3) . ?
Si7 N2 1.822(2) . ?
Si7 N1 1.837(2) . ?
Si7 C1 2.284(3) . ?
N1 C1 1.328(3) . ?
N1 C2 1.493(3) . ?
N2 C1 1.345(3) . ?
N2 C6 1.491(3) . ?
C1 C10 1.488(4) . ?
C2 C4 1.518(4) . ?
C2 C3 1.520(4) . ?
C2 C5 1.529(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.520(4) . ?
C6 C9 1.523(4) . ?
C6 C8 1.526(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.382(4) . ?
C10 C15 1.383(4) . ?
C11 C12 1.392(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 O1 1.150(3) . ?
C17 C22 1.413(4) . ?
C17 C18 1.418(3) . ?
C18 C19 1.388(4) . ?
C18 C23 1.514(4) . ?
C19 C20 1.377(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(4) . ?
C20 C26 1.517(4) . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 C29 1.521(3) . ?
C23 C25 1.519(4) . ?
C23 C24 1.538(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27A 1.524(8) . ?
C26 C28 1.525(4) . ?
C26 C27B 1.528(5) . ?
C26 H26A 1.0000 . ?
C26 H26B 1.0000 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.521(4) . ?
C29 C31 1.526(4) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.420(4) . ?
C32 C33 1.423(4) . ?
C33 C34 1.387(4) . ?
C33 C38 1.518(4) . ?
C34 C35 1.379(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.372(4) . ?
C35 C41 1.520(4) . ?
C36 C37 1.397(4) . ?
C36 H36 0.9500 . ?
C37 C44 1.511(4) . ?
C38 C39 1.526(4) . ?
C38 C40 1.528(4) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.516(4) . ?
C41 C42 1.526(4) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.534(4) . ?
C44 C45 1.537(4) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.415(4) . ?
C47 C52 1.420(4) . ?
C48 C49 1.391(4) . ?
C48 C53 1.528(4) . ?
C49 C50 1.376(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(4) . ?
C50 C56 1.516(4) . ?
C51 C52 1.395(3) . ?
C51 H51 0.9500 . ?
C52 C59 1.530(4) . ?
C53 C55 1.525(4) . ?
C53 C54 1.531(4) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.516(4) . ?
C56 C58 1.528(4) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C61 1.522(4) . ?
C59 C60 1.532(4) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.419(4) . ?
C62 C67 1.424(4) . ?
C63 C64 1.391(4) . ?
C63 C68 1.523(4) . ?
C64 C65 1.378(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(4) . ?
C65 C71 1.512(4) . ?
C66 C67 1.379(4) . ?
C66 H66 0.9500 . ?
C67 C74 1.532(4) . ?
C68 C70 1.530(4) . ?
C68 C69 1.540(4) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C73 1.514(4) . ?
C71 C72A 1.522(8) . ?
C71 C72B 1.529(5) . ?
C71 H71A 1.0000 . ?
C71 H71B 1.0000 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C76 1.528(4) . ?
C74 C75 1.530(4) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.409(4) . ?
C77 C82 1.436(3) . ?
C78 C79 1.390(4) . ?
C78 C83 1.528(4) . ?
C79 C80 1.385(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.387(4) . ?
C80 C86 1.509(4) . ?
C81 C82 1.381(4) . ?
C81 H81 0.9500 . ?
C82 C89 1.528(4) . ?
C83 C85 1.528(4) . ?
C83 C84 1.532(4) . ?
C83 H83 1.0000 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.525(4) . ?
C86 C88A 1.532(5) . ?
C86 C88B 1.534(8) . ?
C86 H86A 1.0000 . ?
C86 H86B 1.0000 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88A H88A 0.9800 . ?
C88A H88B 0.9800 . ?
C88A H88C 0.9800 . ?
C88B H88D 0.9800 . ?
C88B H88E 0.9800 . ?
C88B H88F 0.9800 . ?
C89 C90 1.525(4) . ?
C89 C91 1.529(3) . ?
C89 H89 1.0000 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92_1 C97_1 1.380(6) . ?
C92_1 C93_1 1.420(6) . ?
C92_1 C98_1 1.484(6) . ?
C93_1 C94_1 1.390(6) . ?
C93_1 H93_1 0.9500 . ?
C94_1 C95_1 1.336(7) . ?
C94_1 H94_1 0.9500 . ?
C95_1 C96_1 1.335(7) . ?
C95_1 H95_1 0.9500 . ?
C96_1 C97_1 1.396(6) . ?
C96_1 H96_1 0.9500 . ?
C97_1 H97_1 0.9500 . ?
C98_1 H98A_1 0.9800 . ?
C98_1 H98B_1 0.9800 . ?
C98_1 H98C_1 0.9800 . ?
C100_2 C101_2 1.340(5) . ?
C100_2 C99_2 1.377(5) . ?
C100_2 H100_2 0.9500 . ?
C101_2 C99_2 1.367(5) 2_776 ?
C101_2 H101_2 0.9500 . ?
C99_2 C102_2 1.328(10) . ?
C99_2 H99A_2 0.9500 . ?
C102_2 H10A_2 0.9800 . ?
C102_2 H10B_2 0.9800 . ?
C102_2 H10C_2 0.9800 . ?
C1_3 C2_3 1.509(13) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 C3_3 1.261(9) . ?
C2_3 C7_3 1.425(10) . ?
C3_3 C4_3 1.472(10) . ?
C3_3 C3_3 2.00(2) 2_665 ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.475(10) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.237(9) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.380(10) . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7_3 0.9500 . ?
