#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/47/4064736.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_4064736
loop_
_publ_author_name
'Fleischhauer, Sebastian'
'Eichele, Klaus'
'Schellenberg, Inga'
'Pöttgen, Rainer'
'Wesemann, Lars'
_publ_section_title
;
 Cobalt, Rhodium, Iridium, and Ruthenium Carbonyl Complexes with
 Stanna-closo-dodecaborate:103Rh NMR,119Sn Mössbauer Spectroscopy, and
 Solid-State119Sn NMR
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3200
_journal_paper_doi               10.1021/om200301v
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C52 H83 B33 N5 O2 Rh1 Sn3'
_chemical_formula_sum            'C46 H135 B33 N8.5 Na0.5 O2 Rh Sn3'
_chemical_formula_weight         1666.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.259(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0539(15)
_cell_length_b                   29.5348(18)
_cell_length_c                   36.649(3)
_cell_measurement_reflns_used    34991
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50.02
_cell_measurement_theta_min      4.80
_cell_volume                     18349(2)
_computing_cell_refinement       'Stoe X-Area'
_computing_data_collection       'Stoe WinXpose'
_computing_data_reduction        'Stoe X-Area'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  SHELX97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'OMEGA SCANS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            55200
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         5.68
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.9064
_exptl_absorpt_correction_T_min  0.7436
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe XRED, XSHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6816
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.721
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         15913
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0531P)²+239.9832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2041
_reflns_number_gt                10389
_reflns_number_total             15913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200301v_si_002.cif
_cod_data_source_block           sf66
_cod_original_cell_volume        18349(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C46 H135 B33 N8.50 Na0.50 O2 Rh Sn3'
_cod_database_code               4064736
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7904(5) 0.4139(3) 0.1825(2) 0.083(2) Uani 1 1 d U . .
C1 C 0.7822(6) 0.4146(4) 0.1508(3) 0.058(3) Uani 1 1 d U . .
N1 N 0.1381(4) 0.4373(3) 0.0559(2) 0.052(2) Uani 1 1 d . . .
N2 N 1.0472(4) 0.0953(3) 0.0568(2) 0.052(2) Uani 1 1 d . . .
O2 O 0.7556(8) 0.4171(5) 0.0167(3) 0.142(5) Uani 1 1 d U . .
C2 C 0.7623(7) 0.4159(5) 0.0480(4) 0.085(4) Uani 1 1 d U . .
C205 C 1.1234(6) 0.0347(4) 0.0245(3) 0.067(3) Uani 1 1 d . . .
H20A H 1.1194 0.0159 0.0031 0.080 Uiso 1 1 calc R . .
H20B H 1.1288 0.0161 0.0461 0.080 Uiso 1 1 calc R . .
H20C H 1.1686 0.0541 0.0246 0.080 Uiso 1 1 calc R . .
C204 C 1.0485(6) 0.0638(4) 0.0242(3) 0.064(3) Uani 1 1 d . . .
H20D H 1.0429 0.0818 0.0019 0.077 Uiso 1 1 calc R . .
H20E H 1.0032 0.0438 0.0233 0.077 Uiso 1 1 calc R . .
C207 C 1.1195(6) 0.1268(4) 0.0619(3) 0.067(3) Uani 1 1 d . . .
H20F H 1.1134 0.1472 0.0821 0.080 Uiso 1 1 calc R . .
H20G H 1.1661 0.1086 0.0688 0.080 Uiso 1 1 calc R . .
C206 C 1.1331(7) 0.1539(5) 0.0297(3) 0.079(4) Uani 1 1 d . . .
H20H H 1.1789 0.1726 0.0354 0.095 Uiso 1 1 calc R . .
H20I H 1.0881 0.1728 0.0229 0.095 Uiso 1 1 calc R . .
H20J H 1.1413 0.1342 0.0096 0.095 Uiso 1 1 calc R . .
C202 C 0.8978(6) 0.1014(5) 0.0471(4) 0.091(4) Uani 1 1 d . . .
H20K H 0.8552 0.1226 0.0427 0.109 Uiso 1 1 calc R . .
H20L H 0.8937 0.0859 0.0699 0.109 Uiso 1 1 calc R . .
H20M H 0.8952 0.0798 0.0275 0.109 Uiso 1 1 calc R . .
C201 C 1.0324(10) 0.0949(4) 0.1259(3) 0.091(4) Uani 1 1 d . . .
H20N H 1.0346 0.0746 0.1464 0.109 Uiso 1 1 calc R . .
H20O H 0.9813 0.1089 0.1223 0.109 Uiso 1 1 calc R . .
H20P H 1.0721 0.1179 0.1307 0.109 Uiso 1 1 calc R . .
C203 C 0.9745(6) 0.1261(4) 0.0493(3) 0.071(3) Uani 1 1 d . . .
H20Q H 0.9757 0.1485 0.0687 0.085 Uiso 1 1 calc R . .
H20R H 0.9776 0.1420 0.0264 0.085 Uiso 1 1 calc R . .
C200 C 1.0474(9) 0.0684(4) 0.0911(3) 0.082(4) Uani 1 1 d . . .
H20S H 1.0980 0.0534 0.0958 0.099 Uiso 1 1 calc R . .
H20T H 1.0074 0.0451 0.0871 0.099 Uiso 1 1 calc R . .
C105 C -0.0004(6) 0.4269(4) 0.0219(4) 0.072(3) Uani 1 1 d . . .
H10A H -0.0331 0.4364 0.0003 0.108 Uiso 1 1 calc R . .
H10B H -0.0247 0.4354 0.0433 0.108 Uiso 1 1 calc R . .
H10C H 0.0057 0.3946 0.0214 0.108 Uiso 1 1 calc R . .
C103 C 0.1748(8) 0.3633(5) 0.0264(4) 0.085(4) Uani 1 1 d . . .
H10D H 0.1826 0.3316 0.0313 0.128 Uiso 1 1 calc R . .
H10E H 0.2226 0.3763 0.0195 0.128 Uiso 1 1 calc R . .
H10F H 0.1333 0.3672 0.0067 0.128 Uiso 1 1 calc R . .
C104 C 0.0810(7) 0.4495(4) 0.0229(4) 0.077(3) Uani 1 1 d . . .
H10G H 0.1042 0.4412 0.0008 0.092 Uiso 1 1 calc R . .
H10H H 0.0738 0.4821 0.0225 0.092 Uiso 1 1 calc R . .
C102 C 0.1522(9) 0.3869(5) 0.0605(4) 0.102(5) Uani 1 1 d . . .
H10I H 0.1046 0.3729 0.0676 0.122 Uiso 1 1 calc R . .
H10J H 0.1939 0.3821 0.0803 0.122 Uiso 1 1 calc R . .
C100 C 0.2181(7) 0.4585(5) 0.0502(4) 0.092(4) Uani 1 1 d . . .
H10K H 0.2575 0.4478 0.0693 0.111 Uiso 1 1 calc R . .
H10L H 0.2334 0.4483 0.0268 0.111 Uiso 1 1 calc R . .
C101 C 0.2173(8) 0.5099(5) 0.0507(5) 0.114(6) Uani 1 1 d . . .
H10M H 0.2689 0.5210 0.0473 0.171 Uiso 1 1 calc R . .
H10N H 0.2028 0.5203 0.0738 0.171 Uiso 1 1 calc R . .
H10O H 0.1799 0.5208 0.0312 0.171 Uiso 1 1 calc R . .
B100 B 0.5010(6) 0.4411(4) 0.0761(3) 0.050(3) Uani 1 1 d . . .
H100 H 0.5095 0.4647 0.0536 0.060 Uiso 1 1 calc R . .
B101 B 0.5074(6) 0.3775(4) 0.0710(3) 0.048(3) Uani 1 1 d . . .
H101 H 0.5196 0.3608 0.0454 0.058 Uiso 1 1 calc R . .
B102 B 0.4178(6) 0.4052(4) 0.0741(3) 0.055(3) Uani 1 1 d . . .
H102 H 0.3741 0.4058 0.0496 0.066 Uiso 1 1 calc R . .
B103 B 0.5280(7) 0.4568(5) 0.1255(4) 0.063(3) Uani 1 1 d . . .
H103 H 0.5531 0.4898 0.1344 0.076 Uiso 1 1 calc R . .
B104 B 0.4288(7) 0.4518(5) 0.1055(4) 0.063(3) Uani 1 1 d . . .
H104 H 0.3922 0.4825 0.1015 0.075 Uiso 1 1 calc R . .
B105 B 0.5383(8) 0.3533(6) 0.1183(4) 0.071(4) Uani 1 1 d . . .
H105 H 0.5699 0.3209 0.1227 0.085 Uiso 1 1 calc R . .
B106 B 0.4583(8) 0.4286(6) 0.1502(4) 0.076(4) Uani 1 1 d . . .
H106 H 0.4406 0.4442 0.1752 0.091 Uiso 1 1 calc R . .
B107 B 0.5507(8) 0.4026(4) 0.1510(3) 0.059(3) Uani 1 1 d . . .
H107 H 0.5916 0.4016 0.1764 0.071 Uiso 1 1 calc R . .
B108 B 0.4393(7) 0.3543(5) 0.0995(4) 0.062(3) Uani 1 1 d . . .
H108 H 0.4097 0.3220 0.0920 0.075 Uiso 1 1 calc R . .
B109 B 0.4655(8) 0.3701(5) 0.1461(4) 0.070(4) Uani 1 1 d . . .
H109 H 0.4529 0.3480 0.1689 0.084 Uiso 1 1 calc R . .
B110 B 0.3901(7) 0.3990(5) 0.1188(4) 0.071(4) Uani 1 1 d . . .
H110 H 0.3277 0.3957 0.1233 0.085 Uiso 1 1 calc R . .
N3 N 0.6038(5) 0.2183(3) 0.0585(2) 0.053(2) Uani 1 1 d . . .
B200 B 0.9603(7) 0.5220(5) 0.1294(4) 0.063(3) Uani 1 1 d . . .
H200 H 0.9997 0.4940 0.1390 0.076 Uiso 1 1 calc R . .
B300 B 0.9549(7) 0.3106(4) 0.0711(3) 0.050(3) Uani 1 1 d . . .
H300 H 0.9628 0.3301 0.0462 0.060 Uiso 1 1 calc R . .
B201 B 0.8428(7) 0.6131(5) 0.1012(4) 0.069(4) Uani 1 1 d . . .
H201 H 0.8063 0.6426 0.0923 0.083 Uiso 1 1 calc R . .
B202 B 0.8373(7) 0.5638(4) 0.0739(4) 0.059(3) Uani 1 1 d . . .
H202 H 0.7982 0.5628 0.0480 0.071 Uiso 1 1 calc R . .
B203 B 0.8754(7) 0.5405(4) 0.1542(3) 0.056(3) Uani 1 1 d . . .
H203 H 0.8606 0.5245 0.1797 0.067 Uiso 1 1 calc R . .
B204 B 0.7999(8) 0.5659(5) 0.1202(4) 0.062(3) Uani 1 1 d . . .
H204 H 0.7367 0.5660 0.1238 0.075 Uiso 1 1 calc R . .
B301 B 1.0204(8) 0.2832(5) 0.1443(4) 0.070(4) Uani 1 1 d . . .
H301 H 1.0698 0.2857 0.1662 0.084 Uiso 1 1 calc R . .
B302 B 0.9643(7) 0.2507(4) 0.0717(3) 0.057(3) Uani 1 1 d . . .
H302 H 0.9776 0.2323 0.0471 0.068 Uiso 1 1 calc R . .
B303 B 0.8680(7) 0.2723(4) 0.0741(3) 0.057(3) Uani 1 1 d . . .
H303 H 0.8212 0.2669 0.0514 0.068 Uiso 1 1 calc R . .
B304 B 0.9913(7) 0.3307(4) 0.1191(4) 0.059(3) Uani 1 1 d . . .
H304 H 1.0231 0.3627 0.1253 0.071 Uiso 1 1 calc R . .
B305 B 1.0357(7) 0.2859(4) 0.0972(4) 0.061(3) Uani 1 1 d . . .
H305 H 1.0948 0.2905 0.0884 0.074 Uiso 1 1 calc R . .
B205 B 0.9969(7) 0.5698(4) 0.1103(4) 0.060(3) Uani 1 1 d . . .
H205 H 1.0604 0.5718 0.1074 0.072 Uiso 1 1 calc R . .
B306 B 0.9024(7) 0.2273(4) 0.1032(4) 0.058(3) Uani 1 1 d . . .
H306 H 0.8750 0.1937 0.0987 0.069 Uiso 1 1 calc R . .
B206 B 0.9374(6) 0.5367(4) 0.0801(4) 0.056(3) Uani 1 1 d . . .
H206 H 0.9625 0.5182 0.0580 0.067 Uiso 1 1 calc R . .
B307 B 0.8511(7) 0.2710(4) 0.1240(3) 0.059(3) Uani 1 1 d . . .
H307 H 0.7925 0.2651 0.1330 0.071 Uiso 1 1 calc R . .
C107 C 0.1629(8) 0.4498(7) 0.1249(4) 0.124(7) Uani 1 1 d . . .
H10P H 0.1373 0.4603 0.1454 0.186 Uiso 1 1 calc R . .
H10Q H 0.2087 0.4681 0.1225 0.186 Uiso 1 1 calc R . .
H10R H 0.1785 0.4188 0.1288 0.186 Uiso 1 1 calc R . .
B308 B 0.9370(9) 0.2458(5) 0.1485(4) 0.072(4) Uani 1 1 d . . .
H308 H 0.9327 0.2243 0.1727 0.086 Uiso 1 1 calc R . .
B207 B 0.8662(9) 0.5989(5) 0.1487(4) 0.076(4) Uani 1 1 d . . .
H207 H 0.8451 0.6194 0.1707 0.091 Uiso 1 1 calc R . .
B208 B 0.9414(9) 0.6186(5) 0.1229(5) 0.079(4) Uani 1 1 d . . .
H208 H 0.9685 0.6520 0.1282 0.094 Uiso 1 1 calc R . .
B209 B 0.9252(7) 0.5953(4) 0.0772(4) 0.061(3) Uani 1 1 d . . .
H209 H 0.9420 0.6135 0.0531 0.073 Uiso 1 1 calc R . .
B309 B 0.9249(7) 0.3066(4) 0.1506(4) 0.060(3) Uani 1 1 d . . .
H309 H 0.9133 0.3231 0.1764 0.072 Uiso 1 1 calc R . .
B210 B 0.9611(9) 0.5721(5) 0.1537(4) 0.077(4) Uani 1 1 d . . .
H210 H 1.0017 0.5753 0.1790 0.092 Uiso 1 1 calc R . .
C106 C 0.1063(9) 0.4534(7) 0.0900(4) 0.115(6) Uani 1 1 d . . .
H10S H 0.0592 0.4362 0.0933 0.138 Uiso 1 1 calc R . .
H10T H 0.0906 0.4849 0.0866 0.138 Uiso 1 1 calc R . .
B310 B 1.0056(8) 0.2345(4) 0.1164(4) 0.066(4) Uani 1 1 d . . .
H310 H 1.0459 0.2054 0.1205 0.079 Uiso 1 1 calc R . .
N4 N 0.2895(6) 0.2491(3) 0.1598(3) 0.072(3) Uiso 1 1 d . . .
C307 C 0.6461(6) 0.2892(4) 0.0263(4) 0.068(3) Uani 1 1 d . . .
H39G H 0.6688 0.2985 0.0047 0.103 Uiso 0.649(12) 1 calc PR A 2
H39H H 0.6795 0.2987 0.0477 0.103 Uiso 0.649(12) 1 calc PR A 2
H39I H 0.5949 0.3027 0.0264 0.103 Uiso 0.649(12) 1 calc PR A 2
H39J H 0.6622 0.3201 0.0303 0.103 Uiso 0.351(12) 1 d PR A 1
H39K H 0.5989 0.2882 0.0095 0.103 Uiso 0.351(12) 1 d PR A 1
H39L H 0.6872 0.2727 0.0162 0.103 Uiso 0.351(12) 1 d PR A 1
C305 C 0.4633(7) 0.2352(5) 0.0311(4) 0.096(4) Uani 1 1 d . . .
H39M H 0.4145 0.2478 0.0371 0.144 Uiso 0.649(12) 1 calc PR A 2
H39N H 0.4554 0.2041 0.0240 0.144 Uiso 0.649(12) 1 calc PR A 2
H39O H 0.4814 0.2519 0.0112 0.144 Uiso 0.649(12) 1 calc PR A 2
H39P H 0.4273 0.2280 0.0099 0.144 Uiso 0.351(12) 1 d PR A 1
H39Q H 0.4713 0.2674 0.0324 0.144 Uiso 0.351(12) 1 d PR A 1
H39R H 0.4419 0.2251 0.0529 0.144 Uiso 0.351(12) 1 d PR A 1
N5 N 0.0000 0.4365(7) 0.2500 0.118(6) Uiso 1 2 d SD . .
C301 C 0.6356(9) 0.2051(6) 0.1280(3) 0.110(6) Uani 1 1 d . . .
H39A H 0.6736 0.2127 0.1484 0.165 Uiso 0.649(12) 1 calc PR A 2
H39B H 0.6338 0.1728 0.1250 0.165 Uiso 0.649(12) 1 calc PR A 2
H39C H 0.5846 0.2160 0.1326 0.165 Uiso 0.649(12) 1 calc PR A 2
H39D H 0.6120 0.1968 0.1497 0.165 Uiso 0.351(12) 1 d PR A 1
H39E H 0.6588 0.2346 0.1313 0.165 Uiso 0.351(12) 1 d PR A 1
H39F H 0.6758 0.1835 0.1238 0.165 Uiso 0.351(12) 1 d PR A 1
C406 C 0.2648(9) 0.2472(5) 0.0894(4) 0.100(4) Uiso 1 1 d . . .
H49G H 0.2837 0.2353 0.0676 0.150 Uiso 0.649(12) 1 calc PR A 2
H49H H 0.2651 0.2796 0.0885 0.150 Uiso 0.649(12) 1 calc PR A 2
H49I H 0.2121 0.2366 0.0910 0.150 Uiso 0.649(12) 1 calc PR A 2
H49J H 0.2264 0.2395 0.0692 0.150 Uiso 0.351(12) 1 d PR A 1
H49K H 0.3113 0.2291 0.0883 0.150 Uiso 0.351(12) 1 d PR A 1
H49L H 0.2783 0.2786 0.0880 0.150 Uiso 0.351(12) 1 d PR A 1
C303 C 0.6685(10) 0.1408(5) 0.0502(6) 0.125(7) Uani 1 1 d . . .
H39S H 0.6569 0.1092 0.0470 0.187 Uiso 0.649(12) 1 calc PR A 2
H39T H 0.7031 0.1451 0.0724 0.187 Uiso 0.649(12) 1 calc PR A 2
H39U H 0.6935 0.1517 0.0297 0.187 Uiso 0.649(12) 1 calc PR A 2
H39V H 0.7164 0.1279 0.0434 0.187 Uiso 0.351(12) 1 d PR A 1
H39W H 0.6250 0.1312 0.0331 0.187 Uiso 0.351(12) 1 d PR A 1
H39X H 0.6602 0.1309 0.0744 0.187 Uiso 0.351(12) 1 d PR A 1
C405 C 0.4341(12) 0.2427(7) 0.1877(5) 0.141(7) Uiso 1 1 d . . .
H49X H 0.4669 0.2294 0.2078 0.211 Uiso 0.649(12) 1 calc PR A 2
H49Y H 0.4401 0.2750 0.1885 0.211 Uiso 0.649(12) 1 calc PR A 2
H49C H 0.4494 0.2314 0.1649 0.211 Uiso 0.649(12) 1 calc PR A 2
H49D H 0.4780 0.2227 0.1864 0.211 Uiso 0.351(12) 1 d PR A 1
H49E H 0.4210 0.2441 0.2125 0.211 Uiso 0.351(12) 1 d PR A 1
H49F H 0.4477 0.2724 0.1798 0.211 Uiso 0.351(12) 1 d PR A 1
C300 C 0.6598(11) 0.2272(9) 0.0927(5) 0.090(7) Uani 0.649(12) 1 d P A 2
H30A H 0.6637 0.2597 0.0965 0.108 Uiso 0.649(12) 1 calc PR A 2
H30B H 0.7117 0.2163 0.0886 0.108 Uiso 0.649(12) 1 calc PR A 2
C304 C 0.5231(9) 0.2379(7) 0.0636(5) 0.075(6) Uani 0.649(12) 1 d P A 2
H30C H 0.5028 0.2221 0.0838 0.090 Uiso 0.649(12) 1 calc PR A 2
H30D H 0.5298 0.2694 0.0706 0.090 Uiso 0.649(12) 1 calc PR A 2
C302 C 0.5943(11) 0.1661(6) 0.0526(5) 0.070(5) Uani 0.649(12) 1 d P A 2
H30E H 0.5685 0.1538 0.0727 0.084 Uiso 0.649(12) 1 calc PR A 2
H30F H 0.5597 0.1610 0.0302 0.084 Uiso 0.649(12) 1 calc PR A 2
C306 C 0.6381(9) 0.2373(5) 0.0266(4) 0.055(4) Uani 0.649(12) 1 d P A 2
H30G H 0.6056 0.2281 0.0044 0.066 Uiso 0.649(12) 1 calc PR A 2
H30H H 0.6900 0.2242 0.0257 0.066 Uiso 0.649(12) 1 calc PR A 2
C323 C 0.6302(17) 0.2697(9) 0.0603(7) 0.052(8) Uani 0.351(12) 1 d P A 1
H32A H 0.5890 0.2873 0.0699 0.063 Uiso 0.351(12) 1 calc PR A 1
H32B H 0.6773 0.2724 0.0776 0.063 Uiso 0.351(12) 1 calc PR A 1
C320 C 0.5399(17) 0.2114(11) 0.0280(9) 0.065(9) Uani 0.351(12) 1 d P A 1
H32C H 0.5294 0.1792 0.0258 0.078 Uiso 0.351(12) 1 calc PR A 1
H32D H 0.5595 0.2211 0.0054 0.078 Uiso 0.351(12) 1 calc PR A 1
C322 C 0.571(2) 0.2053(12) 0.0930(7) 0.068(10) Uani 0.351(12) 1 d P A 1
H32E H 0.5477 0.1754 0.0899 0.081 Uiso 0.351(12) 1 calc PR A 1
H32F H 0.5293 0.2264 0.0973 0.081 Uiso 0.351(12) 1 calc PR A 1
C321 C 0.6756(16) 0.1895(12) 0.0508(11) 0.078(11) Uani 0.351(12) 1 d P A 1
H32G H 0.6909 0.1988 0.0272 0.094 Uiso 0.351(12) 1 calc PR A 1
H32H H 0.7189 0.1972 0.0691 0.094 Uiso 0.351(12) 1 calc PR A 1
C402 C 0.2944(11) 0.2995(6) 0.1608(5) 0.113(5) Uiso 1 1 d . B .
H49W H 0.3464 0.3088 0.1553 0.136 Uiso 0.650(17) 1 calc PR B 2
H49B H 0.2561 0.3119 0.1418 0.136 Uiso 0.650(17) 1 calc PR B 2
H49A H 0.3327 0.3074 0.1813 0.136 Uiso 0.350(17) 1 d PR B 1
H49V H 0.3172 0.3084 0.1387 0.136 Uiso 0.350(17) 1 d PR B 1
C502 C -0.0494(18) 0.4696(9) 0.2354(8) 0.121(9) Uiso 0.69(2) 1 d PU C 5
H50A H -0.1027 0.4578 0.2313 0.146 Uiso 0.69(2) 1 calc PR C 5
H50B H -0.0335 0.4790 0.2120 0.146 Uiso 0.69(2) 1 calc PR C 5
C503 C -0.048(2) 0.5080(12) 0.2596(9) 0.173(14) Uiso 0.69(2) 1 d PU C 5
H50C H -0.0845 0.5304 0.2492 0.259 Uiso 0.69(2) 1 calc PR C 5
H50D H 0.0042 0.5206 0.2627 0.259 Uiso 0.69(2) 1 calc PR C 5
H50E H -0.0627 0.4986 0.2830 0.259 Uiso 0.69(2) 1 calc PR C 5
C500 C 0.0079(13) 0.4084(7) 0.2163(6) 0.095(7) Uiso 0.69(2) 1 d PDU C 5
H50F H 0.0135 0.4285 0.1957 0.114 Uiso 0.69(2) 1 calc PR C 5
H50G H -0.0398 0.3909 0.2104 0.114 Uiso 0.69(2) 1 calc PR C 5
C501 C 0.0782(16) 0.3765(11) 0.2211(10) 0.157(12) Uiso 0.69(2) 1 d PDU C 5
H50H H 0.0806 0.3594 0.1990 0.236 Uiso 0.69(2) 1 calc PR C 5
H50I H 0.0726 0.3562 0.2411 0.236 Uiso 0.69(2) 1 calc PR C 5
H50J H 0.1258 0.3938 0.2263 0.236 Uiso 0.69(2) 1 calc PR C 5
C550 C -0.114(3) 0.4916(15) 0.2780(11) 0.090(15) Uiso 0.31(2) 1 d PDU C 4
H55A H -0.1676 0.5025 0.2735 0.135 Uiso 0.31(2) 1 calc PR C 4
H55B H -0.0789 0.5167 0.2816 0.135 Uiso 0.31(2) 1 calc PR C 4
H55C H -0.1094 0.4728 0.2995 0.135 Uiso 0.31(2) 1 calc PR C 4
C551 C -0.095(2) 0.4646(13) 0.2459(10) 0.066(11) Uiso 0.31(2) 1 d PDU C 4
H55D H -0.0979 0.4846 0.2248 0.080 Uiso 0.31(2) 1 calc PR C 4
H55E H -0.1357 0.4418 0.2408 0.080 Uiso 0.31(2) 1 calc PR C 4
C571 C 0.073(3) 0.438(3) 0.231(2) 0.21(3) Uiso 0.31(2) 1 d PDU C 4
H57A H 0.1193 0.4325 0.2483 0.254 Uiso 0.31(2) 1 calc PR C 4
H57B H 0.0790 0.4680 0.2203 0.254 Uiso 0.31(2) 1 calc PR C 4
C572 C 0.068(4) 0.403(3) 0.2010(17) 0.15(2) Uiso 0.31(2) 1 d PDU C 4
H57C H 0.1163 0.3857 0.2029 0.231 Uiso 0.31(2) 1 calc PR C 4
H57D H 0.0604 0.4174 0.1775 0.231 Uiso 0.31(2) 1 calc PR C 4
H57E H 0.0248 0.3830 0.2038 0.231 Uiso 0.31(2) 1 calc PR C 4
C403 C 0.2796(17) 0.3181(9) 0.1962(8) 0.124(10) Uiso 0.650(17) 1 d P B 2
H40A H 0.2841 0.3505 0.1956 0.186 Uiso 0.650(17) 1 calc PR B 2
H40B H 0.3176 0.3062 0.2151 0.186 Uiso 0.650(17) 1 calc PR B 2
H40C H 0.2275 0.3100 0.2014 0.186 Uiso 0.650(17) 1 calc PR B 2
C404 C 0.3518(13) 0.2310(8) 0.1904(7) 0.091(7) Uiso 0.650(17) 1 d P B 2
H40D H 0.3380 0.2420 0.2138 0.109 Uiso 0.650(17) 1 calc PR B 2
H40E H 0.3476 0.1982 0.1908 0.109 Uiso 0.650(17) 1 calc PR B 2
C400 C 0.2110(12) 0.2294(7) 0.1636(7) 0.080(6) Uiso 0.650(17) 1 d P B 2
H40F H 0.1900 0.2449 0.1837 0.096 Uiso 0.650(17) 1 calc PR B 2
H40G H 0.1769 0.2371 0.1415 0.096 Uiso 0.650(17) 1 calc PR B 2
C407 C 0.3181(15) 0.2313(9) 0.1228(7) 0.107(8) Uiso 0.650(17) 1 d P B 2
H40H H 0.3714 0.2419 0.1211 0.129 Uiso 0.650(17) 1 calc PR B 2
H40I H 0.3191 0.1984 0.1232 0.129 Uiso 0.650(17) 1 calc PR B 2
C401 C 0.2027(17) 0.1806(10) 0.1696(9) 0.123(9) Uiso 0.650(17) 1 d P B 2
H40J H 0.1482 0.1735 0.1713 0.185 Uiso 0.650(17) 1 calc PR B 2
H40K H 0.2335 0.1721 0.1921 0.185 Uiso 0.650(17) 1 calc PR B 2
H40L H 0.2209 0.1642 0.1495 0.185 Uiso 0.650(17) 1 calc PR B 2
C420 C 0.228(3) 0.3290(15) 0.1624(12) 0.098(14) Uiso 0.350(17) 1 d P B 1
H42A H 0.1894 0.3142 0.1754 0.147 Uiso 0.350(17) 1 calc PR B 1
H42B H 0.2054 0.3360 0.1380 0.147 Uiso 0.350(17) 1 calc PR B 1
H42C H 0.2451 0.3564 0.1749 0.147 Uiso 0.350(17) 1 calc PR B 1
C423 C 0.359(2) 0.2225(13) 0.1610(12) 0.078(11) Uiso 0.350(17) 1 d P B 1
H42D H 0.3737 0.2198 0.1363 0.094 Uiso 0.350(17) 1 calc PR B 1
H42E H 0.3472 0.1923 0.1693 0.094 Uiso 0.350(17) 1 calc PR B 1
C422 C 0.232(3) 0.2413(15) 0.1246(11) 0.098(14) Uiso 0.350(17) 1 d P B 1
H42F H 0.2118 0.2107 0.1255 0.118 Uiso 0.350(17) 1 calc PR B 1
H42G H 0.1881 0.2618 0.1251 0.118 Uiso 0.350(17) 1 calc PR B 1
C424 C 0.236(3) 0.2375(15) 0.1889(13) 0.096(13) Uiso 0.350(17) 1 d P B 1
H42H H 0.2654 0.2450 0.2123 0.115 Uiso 0.350(17) 1 calc PR B 1
H42I H 0.1922 0.2585 0.1856 0.115 Uiso 0.350(17) 1 calc PR B 1
C425 C 0.202(2) 0.1937(14) 0.1935(13) 0.089(13) Uiso 0.350(17) 1 d P B 1
H42J H 0.1670 0.1951 0.2121 0.134 Uiso 0.350(17) 1 calc PR B 1
H42K H 0.2438 0.1724 0.2007 0.134 Uiso 0.350(17) 1 calc PR B 1
H42L H 0.1741 0.1842 0.1707 0.134 Uiso 0.350(17) 1 calc PR B 1
C181 C 0.534(4) 0.379(3) 0.248(2) 0.24(3) Uiso 0.50 1 d PDU D 4
H18A H 0.5564 0.3933 0.2705 0.361 Uiso 0.50 1 calc P E 4
H18B H 0.4781 0.3837 0.2452 0.361 Uiso 0.50 1 calc P F 4
H18C H 0.5566 0.3928 0.2278 0.361 Uiso 0.50 1 calc P G 4
C180 C 0.552(4) 0.330(3) 0.249(4) 0.36(4) Uiso 0.50 1 d PDU D 4
N18 N 0.588(6) 0.302(3) 0.250(5) 0.49(5) Uiso 0.50 1 d PDU D 4
C160 C 0.678(4) 0.276(3) 0.201(2) 0.24(2) Uiso 0.50 1 d PDU H 4
C161 C 0.741(4) 0.312(2) 0.202(2) 0.21(3) Uiso 0.50 1 d PDU H 4
H16A H 0.7322 0.3339 0.2209 0.315 Uiso 0.50 1 calc P I 4
H16B H 0.7379 0.3273 0.1788 0.315 Uiso 0.50 1 calc P J 4
H16C H 0.7919 0.2988 0.2076 0.315 Uiso 0.50 1 calc P K 4
N16 N 0.652(5) 0.246(3) 0.206(3) 0.34(3) Uiso 0.50 1 d PDU H 4
C250 C 0.028(6) 0.030(3) 0.226(4) 0.33(3) Uiso 0.50 1 d PDU . 4
N20 N -0.030(5) 0.029(3) 0.227(3) 0.36(3) Uiso 0.50 1 d PDU . 4
C251 C 0.105(5) 0.051(3) 0.216(3) 0.31(3) Uiso 0.50 1 d PDU L 4
H25A H 0.1051 0.0503 0.1896 0.461 Uiso 0.50 1 calc P M 4
H25B H 0.1484 0.0335 0.2270 0.461 Uiso 0.50 1 calc P N 4
H25C H 0.1090 0.0815 0.2243 0.461 Uiso 0.50 1 calc P O 4
N6 N 0.740(3) 0.4503(16) 0.2754(14) 0.22(2) Uiso 0.50 1 d PDU P 3
C600 C 0.697(2) 0.4296(12) 0.2659(9) 0.106(10) Uiso 0.50 1 d PDU P 3
C601 C 0.618(3) 0.409(2) 0.2565(18) 0.23(2) Uiso 0.50 1 d PDU P 3
H60A H 0.6078 0.3874 0.2753 0.347 Uiso 0.50 1 calc P Q 3
H60B H 0.6168 0.3930 0.2334 0.347 Uiso 0.50 1 calc P R 3
H60C H 0.5782 0.4317 0.2547 0.347 Uiso 0.50 1 calc P S 3
N10 N 0.1825(17) 0.0116(11) 0.1976(8) 0.116(9) Uiso 0.50 1 d PDU T 3
C150 C 0.182(4) 0.0412(14) 0.2116(14) 0.183(19) Uiso 0.50 1 d PDU T 3
C151 C 0.180(5) 0.0881(16) 0.227(2) 0.26(3) Uiso 0.50 1 d PDU T 3
H15A H 0.1392 0.1052 0.2130 0.388 Uiso 0.50 1 calc P U 3
H15B H 0.2300 0.1025 0.2253 0.388 Uiso 0.50 1 calc P V 3
H15C H 0.1696 0.0866 0.2520 0.388 Uiso 0.50 1 calc P W 3
N12 N 0.707(2) 0.3135(10) 0.1941(9) 0.101(9) Uiso 0.50 1 d PDU X 3
C171 C 0.663(3) 0.300(2) 0.207(2) 0.22(2) Uiso 0.50 1 d PDU X 3
C170 C 0.608(4) 0.266(3) 0.222(2) 0.24(3) Uiso 0.50 1 d PDU X 3
H17A H 0.6247 0.2355 0.2162 0.362 Uiso 0.50 1 calc P Y 3
H17B H 0.5554 0.2705 0.2109 0.362 Uiso 0.50 1 calc P Z 3
H17C H 0.6104 0.2688 0.2481 0.362 Uiso 0.50 1 calc P A 3
N90 N 0.284(3) 0.5804(12) 0.1305(11) 0.166(9) Uani 0.50 1 d PD B 3
C901 C 0.346(3) 0.5292(14) 0.1799(12) 0.166(9) Uani 0.50 1 d PD B 3
H90A H 0.3429 0.5463 0.2020 0.249 Uiso 0.50 1 calc P C 3
H90B H 0.4001 0.5233 0.1768 0.249 Uiso 0.50 1 calc P D 3
H90C H 0.3183 0.5011 0.1815 0.249 Uiso 0.50 1 calc P E 3
C900 C 0.308(3) 0.5559(15) 0.1475(12) 0.166(9) Uani 0.50 1 d PD B 3
C190 C 0.055(3) 0.635(3) 0.242(3) 0.36(3) Uiso 0.50 1 d PDU . 3
C191 C 0.127(2) 0.654(2) 0.2268(16) 0.21(2) Uiso 0.50 1 d PDU F 3
H19A H 0.1104 0.6743 0.2073 0.315 Uiso 0.50 1 calc P G 3
H19B H 0.1562 0.6293 0.2175 0.315 Uiso 0.50 1 calc P H 3
H19C H 0.1592 0.6691 0.2459 0.315 Uiso 0.50 1 calc P I 3
N11 N 0.0000 0.635(3) 0.2500 0.47(3) Uiso 1 2 d SDU . 3
Na1 Na 0.0000 0.2455(18) 0.2500 0.49(2) Uiso 1 2 d S . .
Sn1 Sn 0.62191(4) 0.41048(2) 0.100983(19) 0.0502(2) Uani 1 1 d . . .
Sn2 Sn 0.83796(4) 0.49373(2) 0.10325(2) 0.0514(2) Uani 1 1 d . . .
Sn3 Sn 0.85723(4) 0.34392(2) 0.10163(2) 0.0524(2) Uani 1 1 d . . .
Rh1 Rh 0.77180(4) 0.41557(3) 0.09943(2) 0.0482(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O1 C1 Rh1 178.4(10) . .
C106 N1 C102 106.8(11) . .
C106 N1 C104 109.4(9) . .
C102 N1 C104 113.9(10) . .
C106 N1 C100 113.1(11) . .
C102 N1 C100 106.5(9) . .
C104 N1 C100 107.2(9) . .
C200 N2 C204 110.0(8) . .
C200 N2 C203 113.1(9) . .
C204 N2 C203 107.7(8) . .
C200 N2 C207 106.9(9) . .
C204 N2 C207 112.8(8) . .
C203 N2 C207 106.5(8) . .
O2 C2 Rh1 178.2(15) . .
C204 C205 H20A 109.5 . .
C204 C205 H20B 109.5 . .
H20A C205 H20B 109.5 . .
C204 C205 H20C 109.5 . .
H20A C205 H20C 109.5 . .
H20B C205 H20C 109.5 . .
N2 C204 C205 114.8(9) . .
N2 C204 H20D 108.6 . .
C205 C204 H20D 108.6 . .
N2 C204 H20E 108.6 . .
C205 C204 H20E 108.6 . .
H20D C204 H20E 107.5 . .
C206 C207 N2 115.2(9) . .
C206 C207 H20F 108.5 . .
N2 C207 H20F 108.5 . .
C206 C207 H20G 108.5 . .
N2 C207 H20G 108.5 . .
H20F C207 H20G 107.5 . .
C207 C206 H20H 109.5 . .
C207 C206 H20I 109.5 . .
H20H C206 H20I 109.5 . .
C207 C206 H20J 109.5 . .
H20H C206 H20J 109.5 . .
H20I C206 H20J 109.5 . .
C203 C202 H20K 109.5 . .
C203 C202 H20L 109.5 . .
H20K C202 H20L 109.5 . .
C203 C202 H20M 109.5 . .
H20K C202 H20M 109.5 . .
H20L C202 H20M 109.5 . .
C200 C201 H20N 109.5 . .
C200 C201 H20O 109.5 . .
H20N C201 H20O 109.5 . .
C200 C201 H20P 109.5 . .
H20N C201 H20P 109.5 . .
H20O C201 H20P 109.5 . .
C202 C203 N2 114.0(10) . .
C202 C203 H20Q 108.8 . .
N2 C203 H20Q 108.8 . .
C202 C203 H20R 108.8 . .
N2 C203 H20R 108.8 . .
H20Q C203 H20R 107.7 . .
N2 C200 C201 116.3(10) . .
N2 C200 H20S 108.2 . .
C201 C200 H20S 108.2 . .
N2 C200 H20T 108.2 . .
C201 C200 H20T 108.2 . .
H20S C200 H20T 107.4 . .
C104 C105 H10A 109.5 . .
C104 C105 H10B 109.5 . .
H10A C105 H10B 109.5 . .
C104 C105 H10C 109.5 . .
H10A C105 H10C 109.5 . .
H10B C105 H10C 109.5 . .
C102 C103 H10D 109.5 . .
C102 C103 H10E 109.5 . .
H10D C103 H10E 109.5 . .
C102 C103 H10F 109.5 . .
H10D C103 H10F 109.5 . .
H10E C103 H10F 109.5 . .
N1 C104 C105 114.6(10) . .
N1 C104 H10G 108.6 . .
C105 C104 H10G 108.6 . .
N1 C104 H10H 108.6 . .
C105 C104 H10H 108.6 . .
H10G C104 H10H 107.6 . .
N1 C102 C103 114.3(11) . .
N1 C102 H10I 108.7 . .
C103 C102 H10I 108.7 . .
N1 C102 H10J 108.7 . .
C103 C102 H10J 108.7 . .
H10I C102 H10J 107.6 . .
C101 C100 N1 113.5(11) . .
C101 C100 H10K 108.9 . .
N1 C100 H10K 108.9 . .
C101 C100 H10L 108.9 . .
N1 C100 H10L 108.9 . .
H10K C100 H10L 107.7 . .
C100 C101 H10M 109.5 . .
C100 C101 H10N 109.5 . .
H10M C101 H10N 109.5 . .
C100 C101 H10O 109.5 . .
H10M C101 H10O 109.5 . .
H10N C101 H10O 109.5 . .
B104 B100 B102 61.2(7) . .
B104 B100 B103 58.4(7) . .
B102 B100 B103 107.5(9) . .
B104 B100 B101 106.9(9) . .
B102 B100 B101 56.9(6) . .
B103 B100 B101 109.2(8) . .
B104 B100 Sn1 118.5(7) . .
B102 B100 Sn1 117.0(7) . .
B103 B100 Sn1 66.8(5) . .
B101 B100 Sn1 66.3(5) . .
B104 B100 H100 120.3 . .
B102 B100 H100 121.4 . .
B103 B100 H100 121.7 . .
B101 B100 H100 122.9 . .
Sn1 B100 H100 110.7 . .
B102 B101 B108 60.8(7) . .
B102 B101 B100 58.0(6) . .
B108 B101 B100 106.1(8) . .
B102 B101 B105 106.1(9) . .
B108 B101 B105 56.8(7) . .
B100 B101 B105 107.4(8) . .
B102 B101 Sn1 117.8(7) . .
B108 B101 Sn1 116.6(7) . .
B100 B101 Sn1 66.1(5) . .
B105 B101 Sn1 66.1(5) . .
B102 B101 H101 120.8 . .
B108 B101 H101 121.7 . .
B100 B101 H101 123.0 . .
B105 B101 H101 123.5 . .
Sn1 B101 H101 111.1 . .
B101 B102 B110 109.6(9) . .
B101 B102 B100 65.1(6) . .
B110 B102 B100 108.5(9) . .
B101 B102 B108 60.5(7) . .
B110 B102 B108 59.3(7) . .
B100 B102 B108 111.4(8) . .
B101 B102 B104 111.7(8) . .
B110 B102 B104 60.1(8) . .
B100 B102 B104 59.0(7) . .
B108 B102 B104 108.0(9) . .
B101 B102 H102 118.3 . .
B110 B102 H102 122.2 . .
B100 B102 H102 119.5 . .
B108 B102 H102 121.5 . .
B104 B102 H102 121.6 . .
B104 B103 B106 60.7(8) . .
B104 B103 B107 105.7(10) . .
B106 B103 B107 57.2(7) . .
B104 B103 B100 57.3(6) . .
B106 B103 B100 105.5(9) . .
B107 B103 B100 106.6(9) . .
B104 B103 Sn1 116.8(7) . .
B106 B103 Sn1 116.1(8) . .
B107 B103 Sn1 65.3(5) . .
B100 B103 Sn1 66.1(5) . .
B104 B103 H103 121.2 . .
B106 B103 H103 121.6 . .
B107 B103 H103 123.8 . .
B100 B103 H103 123.6 . .
Sn1 B103 H103 111.7 . .
B100 B104 B103 64.3(7) . .
B100 B104 B110 108.4(9) . .
B103 B104 B110 109.0(10) . .
B100 B104 B102 59.8(7) . .
B103 B104 B102 111.0(8) . .
B110 B104 B102 59.1(8) . .
B100 B104 B106 110.2(9) . .
B103 B104 B106 59.7(8) . .
B110 B104 B106 59.5(9) . .
B102 B104 B106 106.9(10) . .
B100 B104 H104 119.6 . .
B103 B104 H104 119.1 . .
B110 B104 H104 122.4 . .
B102 B104 H104 122.0 . .
B106 B104 H104 122.2 . .
B108 B105 B109 60.8(8) . .
B108 B105 B107 105.9(10) . .
B109 B105 B107 56.8(8) . .
B108 B105 B101 58.3(6) . .
B109 B105 B101 106.2(9) . .
B107 B105 B101 106.9(10) . .
B108 B105 Sn1 118.0(9) . .
B109 B105 Sn1 116.2(9) . .
B107 B105 Sn1 65.5(6) . .
B101 B105 Sn1 66.2(5) . .
B108 B105 H105 120.5 . .
B109 B105 H105 121.7 . .
B107 B105 H105 124.0 . .
B101 B105 H105 122.9 . .
Sn1 B105 H105 111.2 . .
B109 B106 B107 59.6(8) . .
B109 B106 B110 60.2(8) . .
B107 B106 B110 108.7(10) . .
B109 B106 B103 111.4(9) . .
B107 B106 B103 64.2(7) . .
B110 B106 B103 109.2(9) . .
B109 B106 B104 108.5(10) . .
B107 B106 B104 110.3(9) . .
B110 B106 B104 59.8(8) . .
B103 B106 B104 59.6(7) . .
B109 B106 H106 121.1 . .
B107 B106 H106 119.9 . .
B110 B106 H106 121.9 . .
B103 B106 H106 119.2 . .
B104 B106 H106 121.7 . .
B109 B107 B106 59.9(9) . .
B109 B107 B103 107.2(9) . .
B106 B107 B103 58.6(7) . .
B109 B107 B105 58.0(8) . .
B106 B107 B105 106.8(10) . .
B103 B107 B105 109.9(9) . .
B109 B107 Sn1 118.6(8) . .
B106 B107 Sn1 119.3(8) . .
B103 B107 Sn1 67.5(6) . .
B105 B107 Sn1 66.9(6) . .
B109 B107 H107 121.2 . .
B106 B107 H107 120.9 . .
B103 B107 H107 121.5 . .
B105 B107 H107 122.3 . .
Sn1 B107 H107 109.5 . .
B105 B108 B110 109.7(10) . .
B105 B108 B109 59.8(7) . .
B110 B108 B109 59.9(8) . .
B105 B108 B101 64.9(7) . .
B110 B108 B101 108.5(10) . .
B109 B108 B101 110.5(9) . .
B105 B108 B102 110.8(9) . .
B110 B108 B102 59.7(8) . .
B109 B108 B102 107.3(10) . .
B101 B108 B102 58.7(6) . .
B105 B108 H108 118.8 . .
B110 B108 H108 121.8 . .
B109 B108 H108 121.9 . .
B101 B108 H108 119.8 . .
B102 B108 H108 122.3 . .
B107 B109 B106 60.5(8) . .
B107 B109 B105 65.2(8) . .
B106 B109 B105 112.9(10) . .
B107 B109 B110 109.9(10) . .
B106 B109 B110 60.8(8) . .
B105 B109 B110 109.0(9) . .
B107 B109 B108 111.4(9) . .
B106 B109 B108 109.3(10) . .
B105 B109 B108 59.4(7) . .
B110 B109 B108 59.4(8) . .
B107 B109 H109 118.6 . .
B106 B109 H109 120.1 . .
B105 B109 H109 118.8 . .
B110 B109 H109 121.9 . .
B108 B109 H109 121.7 . .
B108 B110 B109 60.7(8) . .
B108 B110 B102 61.0(7) . .
B109 B110 B102 109.0(9) . .
B108 B110 B106 108.8(9) . .
B109 B110 B106 59.0(8) . .
B102 B110 B106 109.3(9) . .
B108 B110 B104 110.0(9) . .
B109 B110 B104 108.2(10) . .
B102 B110 B104 60.8(7) . .
B106 B110 B104 60.7(8) . .
B108 B110 H110 120.4 . .
B109 B110 H110 122.0 . .
B102 B110 H110 120.7 . .
B106 B110 H110 121.6 . .
B104 B110 H110 120.8 . .
C306 N3 C320 77.2(14) . .
C306 N3 C322 172.2(16) . .
C320 N3 C322 106.9(19) . .
C306 N3 C300 108.8(11) . .
C320 N3 C300 172.0(16) . .
C322 N3 C300 66.6(16) . .
C306 N3 C304 113.3(11) . .
C320 N3 C304 63.0(14) . .
C322 N3 C304 64.2(15) . .
C300 N3 C304 109.2(12) . .
C306 N3 C321 70.9(16) . .
C320 N3 C321 108.5(19) . .
C322 N3 C321 113(2) . .
C300 N3 C321 78.8(16) . .
C304 N3 C321 167.9(16) . .
C306 N3 C302 108.0(10) . .
C320 N3 C302 72.8(15) . .
C322 N3 C302 79.7(15) . .
C300 N3 C302 109.4(13) . .
C304 N3 C302 108.1(11) . .
C321 N3 C302 60.1(15) . .
C306 N3 C323 62.2(12) . .
C320 N3 C323 110.2(17) . .
C322 N3 C323 110.0(18) . .
C300 N3 C323 69.3(14) . .
C304 N3 C323 83.5(14) . .
C321 N3 C323 108.1(18) . .
C302 N3 C323 167.6(14) . .
B205 B200 B210 61.7(8) . .
B205 B200 B206 57.3(7) . .
B210 B200 B206 107.0(10) . .
B205 B200 B203 107.0(9) . .
B210 B200 B203 57.5(7) . .
B206 B200 B203 108.2(8) . .
B205 B200 Sn2 118.0(7) . .
B210 B200 Sn2 118.2(8) . .
B206 B200 Sn2 66.6(5) . .
B203 B200 Sn2 66.6(5) . .
B205 B200 H200 120.7 . .
B210 B200 H200 120.6 . .
B206 B200 H200 122.9 . .
B203 B200 H200 122.8 . .
Sn2 B200 H200 110.3 . .
B305 B300 B302 60.8(7) . .
B305 B300 B303 107.2(8) . .
B302 B300 B303 58.0(7) . .
B305 B300 B304 57.5(7) . .
B302 B300 B304 106.2(8) . .
B303 B300 B304 108.3(8) . .
B305 B300 Sn3 118.4(7) . .
B302 B300 Sn3 118.9(7) . .
B303 B300 Sn3 67.3(5) . .
B304 B300 Sn3 66.4(5) . .
B305 B300 H300 120.8 . .
B302 B300 H300 120.9 . .
B303 B300 H300 122.2 . .
B304 B300 H300 123.3 . .
Sn3 B300 H300 109.8 . .
B204 B201 B202 64.5(8) . .
B204 B201 B208 108.0(10) . .
B202 B201 B208 108.5(9) . .
B204 B201 B207 59.1(8) . .
B202 B201 B207 110.5(9) . .
B208 B201 B207 59.3(8) . .
B204 B201 B209 109.9(9) . .
B202 B201 B209 58.9(7) . .
B208 B201 B209 60.1(8) . .
B207 B201 B209 107.4(9) . .
B204 B201 H201 120.0 . .
B202 B201 H201 119.6 . .
B208 B201 H201 122.3 . .
B207 B201 H201 122.1 . .
B209 B201 H201 122.1 . .
B209 B202 B201 62.1(8) . .
B209 B202 B204 107.0(9) . .
B201 B202 B204 57.5(8) . .
B209 B202 B206 57.2(7) . .
B201 B202 B206 107.1(9) . .
B204 B202 B206 107.5(8) . .
B209 B202 Sn2 118.4(8) . .
B201 B202 Sn2 118.4(8) . .
B204 B202 Sn2 66.3(5) . .
B206 B202 Sn2 66.8(5) . .
B209 B202 H202 120.4 . .
B201 B202 H202 120.3 . .
B204 B202 H202 123.3 . .
B206 B202 H202 123.2 . .
Sn2 B202 H202 110.1 . .
B210 B203 B207 62.1(8) . .
B210 B203 B204 107.5(10) . .
B207 B203 B204 58.3(8) . .
B210 B203 B200 56.9(7) . .
B207 B203 B200 107.3(9) . .
B204 B203 B200 108.0(8) . .
B210 B203 Sn2 117.6(8) . .
B207 B203 Sn2 118.5(8) . .
B204 B203 Sn2 66.1(5) . .
B200 B203 Sn2 66.5(6) . .
B210 B203 H203 120.7 . .
B207 B203 H203 119.9 . .
B204 B203 H203 122.7 . .
B200 B203 H203 123.1 . .
Sn2 B203 H203 110.7 . .
B207 B204 B201 61.7(8) . .
B207 B204 B203 57.7(7) . .
B201 B204 B203 107.4(9) . .
B207 B204 B202 107.3(10) . .
B201 B204 B202 57.9(8) . .
B203 B204 B202 108.4(8) . .
B207 B204 Sn2 119.1(8) . .
B201 B204 Sn2 118.7(8) . .
B203 B204 Sn2 67.4(6) . .
B202 B204 Sn2 66.3(6) . .
B207 B204 H204 120.3 . .
B201 B204 H204 120.3 . .
B203 B204 H204 122.5 . .
B202 B204 H204 122.9 . .
Sn2 B204 H204 109.8 . .
B304 B301 B310 109.9(9) . .
B304 B301 B305 60.5(8) . .
B310 B301 B305 60.1(8) . .
B304 B301 B309 63.0(7) . .
B310 B301 B309 108.2(9) . .
B305 B301 B309 109.7(9) . .
B304 B301 B308 111.0(9) . .
B310 B301 B308 59.4(8) . .
B305 B301 B308 108.0(9) . .
B309 B301 B308 59.9(7) . .
B304 B301 H301 119.1 . .
B310 B301 H301 121.8 . .
B305 B301 H301 121.6 . .
B309 B301 H301 120.5 . .
B308 B301 H301 121.5 . .
B303 B302 B300 63.9(7) . .
B303 B302 B310 109.2(9) . .
B300 B302 B310 107.9(9) . .
B303 B302 B305 110.4(8) . .
B300 B302 B305 58.9(7) . .
B310 B302 B305 59.7(7) . .
B303 B302 B306 59.5(7) . .
B300 B302 B306 109.6(8) . .
B310 B302 B306 60.2(7) . .
B305 B302 B306 107.8(9) . .
B303 B302 H302 119.5 . .
B300 B302 H302 120.5 . .
B310 B302 H302 121.9 . .
B305 B302 H302 122.0 . .
B306 B302 H302 121.8 . .
B306 B303 B302 60.6(7) . .
B306 B303 B300 106.1(8) . .
B302 B303 B300 58.1(6) . .
B306 B303 B307 58.2(7) . .
B302 B303 B307 106.3(9) . .
B300 B303 B307 105.9(8) . .
B306 B303 Sn3 116.9(7) . .
B302 B303 Sn3 117.3(7) . .
B300 B303 Sn3 65.4(5) . .
B307 B303 Sn3 64.8(5) . .
B306 B303 H303 120.9 . .
B302 B303 H303 120.7 . .
B300 B303 H303 123.8 . .
B307 B303 H303 123.9 . .
Sn3 B303 H303 111.8 . .
B301 B304 B305 61.2(8) . .
B301 B304 B309 60.8(8) . .
B305 B304 B309 108.6(9) . .
B301 B304 B300 106.7(9) . .
B305 B304 B300 57.0(7) . .
B309 B304 B300 107.4(8) . .
B301 B304 Sn3 119.9(8) . .
B305 B304 Sn3 117.2(7) . .
B309 B304 Sn3 65.6(5) . .
B300 B304 Sn3 65.6(5) . .
B301 B304 H304 119.0 . .
B305 B304 H304 120.8 . .
B309 B304 H304 121.7 . .
B300 B304 H304 124.2 . .
Sn3 B304 H304 110.9 . .
B300 B305 B304 65.5(7) . .
B300 B305 B301 111.2(8) . .
B304 B305 B301 58.3(7) . .
B300 B305 B310 109.3(8) . .
B304 B305 B310 107.8(9) . .
B301 B305 B310 59.7(8) . .
B300 B305 B302 60.3(7) . .
B304 B305 B302 111.9(8) . .
B301 B305 B302 108.6(9) . .
B310 B305 B302 59.9(7) . .
B300 B305 H305 118.6 . .
B304 B305 H305 119.6 . .
B301 B305 H305 122.0 . .
B310 B305 H305 122.5 . .
B302 B305 H305 120.8 . .
B206 B205 B200 65.3(7) . .
B206 B205 B210 111.3(9) . .
B200 B205 B210 59.2(8) . .
B206 B205 B209 59.6(7) . .
B200 B205 B209 111.6(8) . .
B210 B205 B209 108.5(9) . .
B206 B205 B208 109.2(9) . .
B200 B205 B208 108.9(9) . .
B210 B205 B208 59.9(8) . .
B209 B205 B208 60.1(8) . .
B206 B205 H205 119.0 . .
B200 B205 H205 119.1 . .
B210 B205 H205 121.6 . .
B209 B205 H205 121.3 . .
B208 B205 H205 122.0 . .
B303 B306 B307 64.2(7) . .
B303 B306 B308 112.7(9) . .
B307 B306 B308 60.5(8) . .
B303 B306 B302 59.9(7) . .
B307 B306 B302 110.4(9) . .
B308 B306 B302 108.8(9) . .
B303 B306 B310 109.1(9) . .
B307 B306 B310 108.3(9) . .
B308 B306 B310 59.7(7) . .
B302 B306 B310 59.7(7) . .
B303 B306 H306 118.7 . .
B307 B306 H306 119.8 . .
B308 B306 H306 120.4 . .
B302 B306 H306 121.6 . .
B310 B306 H306 122.5 . .
B205 B206 B209 62.1(7) . .
B205 B206 B200 57.4(7) . .
B209 B206 B200 107.4(10) . .
B205 B206 B202 107.3(9) . .
B209 B206 B202 57.9(7) . .
B200 B206 B202 107.9(9) . .
B205 B206 Sn2 118.2(8) . .
B209 B206 Sn2 118.1(7) . .
B200 B206 Sn2 66.8(5) . .
B202 B206 Sn2 65.9(5) . .
B205 B206 H206 120.4 . .
B209 B206 H206 120.2 . .
B200 B206 H206 122.8 . .
B202 B206 H206 123.1 . .
Sn2 B206 H206 110.6 . .
B306 B307 B308 59.9(7) . .
B306 B307 B309 107.7(9) . .
B308 B307 B309 59.9(7) . .
B306 B307 B303 57.6(7) . .
B308 B307 B303 107.0(9) . .
B309 B307 B303 109.7(8) . .
B306 B307 Sn3 118.9(7) . .
B308 B307 Sn3 120.0(8) . .
B309 B307 Sn3 66.5(6) . .
B303 B307 Sn3 67.6(5) . .
B306 B307 H307 121.3 . .
B308 B307 H307 120.2 . .
B309 B307 H307 121.5 . .
B303 B307 H307 122.3 . .
Sn3 B307 H307 109.3 . .
C106 C107 H10P 109.5 . .
C106 C107 H10Q 109.5 . .
H10P C107 H10Q 109.5 . .
C106 C107 H10R 109.5 . .
H10P C107 H10R 109.5 . .
H10Q C107 H10R 109.5 . .
B310 B308 B306 60.2(7) . .
B310 B308 B307 107.9(9) . .
B306 B308 B307 59.5(7) . .
B310 B308 B309 107.5(10) . .
B306 B308 B309 108.4(10) . .
B307 B308 B309 61.2(7) . .
B310 B308 B301 58.8(7) . .
B306 B308 B301 106.8(9) . .
B307 B308 B301 107.9(9) . .
B309 B308 B301 59.7(7) . .
B310 B308 H308 122.2 . .
B306 B308 H308 122.0 . .
B307 B308 H308 121.3 . .
B309 B308 H308 121.2 . .
B301 B308 H308 122.7 . .
B203 B207 B204 64.1(8) . .
B203 B207 B208 109.0(10) . .
B204 B207 B208 108.7(11) . .
B203 B207 B210 58.8(8) . .
B204 B207 B210 109.5(10) . .
B208 B207 B210 60.1(9) . .
B203 B207 B201 110.6(10) . .
B204 B207 B201 59.2(8) . .
B208 B207 B201 60.1(8) . .
B210 B207 B201 107.8(10) . .
B203 B207 H207 119.7 . .
B204 B207 H207 120.1 . .
B208 B207 H207 121.6 . .
B210 B207 H207 122.3 . .
B201 B207 H207 121.6 . .
B207 B208 B201 60.6(8) . .
B207 B208 B210 60.5(8) . .
B201 B208 B210 108.4(10) . .
B207 B208 B209 108.9(10) . .
B201 B208 B209 60.7(8) . .
B210 B208 B209 107.0(10) . .
B207 B208 B205 107.7(10) . .
B201 B208 B205 107.9(10) . .
B210 B208 B205 58.8(8) . .
B209 B208 B205 59.4(8) . .
B207 B208 H208 121.0 . .
B201 B208 H208 121.1 . .
B210 B208 H208 122.2 . .
B209 B208 H208 121.7 . .
B205 B208 H208 122.6 . .
B206 B209 B202 64.9(7) . .
B206 B209 B205 58.3(7) . .
B202 B209 B205 109.9(9) . .
B206 B209 B208 108.5(10) . .
B202 B209 B208 107.9(10) . .
B205 B209 B208 60.5(8) . .
B206 B209 B201 110.6(9) . .
B202 B209 B201 59.0(7) . .
B205 B209 B201 107.6(10) . .
B208 B209 B201 59.2(8) . .
B206 B209 H209 119.6 . .
B202 B209 H209 119.9 . .
B205 B209 H209 122.1 . .
B208 B209 H209 122.2 . .
B201 B209 H209 122.0 . .
B301 B309 B308 60.4(8) . .
B301 B309 B307 106.6(9) . .
B308 B309 B307 58.9(7) . .
B301 B309 B304 56.2(7) . .
B308 B309 B304 105.9(9) . .
B307 B309 B304 108.6(9) . .
B301 B309 Sn3 117.7(8) . .
B308 B309 Sn3 119.3(8) . .
B307 B309 Sn3 66.6(6) . .
B304 B309 Sn3 67.6(6) . .
B301 B309 H309 122.0 . .
B308 B309 H309 120.5 . .
B307 B309 H309 122.2 . .
B304 B309 H309 123.2 . .
Sn3 B309 H309 109.6 . .
B200 B210 B203 65.6(8) . .
B200 B210 B205 59.2(8) . .
B203 B210 B205 111.3(10) . .
B200 B210 B208 110.0(11) . .
B203 B210 B208 108.5(10) . .
B205 B210 B208 61.2(9) . .
B200 B210 B207 111.7(10) . .
B203 B210 B207 59.0(8) . .
B205 B210 B207 108.7(11) . .
B208 B210 B207 59.4(9) . .
B200 B210 H210 118.6 . .
B203 B210 H210 119.4 . .
B205 B210 H210 121.1 . .
B208 B210 H210 121.6 . .
B207 B210 H210 121.7 . .
N1 C106 C107 115.1(10) . .
N1 C106 H10S 108.5 . .
C107 C106 H10S 108.5 . .
N1 C106 H10T 108.5 . .
C107 C106 H10T 108.5 . .
H10S C106 H10T 107.5 . .
B301 B310 B305 60.1(8) . .
B301 B310 B302 109.3(9) . .
B305 B310 B302 60.4(7) . .
B301 B310 B308 61.8(8) . .
B305 B310 B308 109.9(9) . .
B302 B310 B308 109.6(9) . .
B301 B310 B306 109.1(9) . .
B305 B310 B306 108.2(9) . .
B302 B310 B306 60.2(7) . .
B308 B310 B306 60.1(8) . .
B301 B310 H310 120.7 . .
B305 B310 H310 121.3 . .
B302 B310 H310 121.0 . .
B308 B310 H310 120.2 . .
B306 B310 H310 121.8 . .
C423 N4 C400 122.7(19) . .
C423 N4 C402 120.5(18) . .
C400 N4 C402 116.1(13) . .
C423 N4 C424 115(2) . .
C400 N4 C424 39.4(17) . .
C402 N4 C424 104.3(19) . .
C423 N4 C422 113(2) . .
C400 N4 C422 61.6(18) . .
C402 N4 C422 101.4(19) . .
C424 N4 C422 100(3) . .
C423 N4 C404 44.3(16) . .
C400 N4 C404 110.6(13) . .
C402 N4 C404 107.2(13) . .
C424 N4 C404 80(2) . .
C422 N4 C404 150(2) . .
C423 N4 C407 60.4(18) . .
C400 N4 C407 108.4(15) . .
C402 N4 C407 109.3(13) . .
C424 N4 C407 142(2) . .
C422 N4 C407 57.3(18) . .
C404 N4 C407 104.7(14) . .
C323 C307 C306 64.4(13) . .
C323 C307 H39G 166.0 . .
C306 C307 H39G 109.5 . .
C323 C307 H39H 63.7 . .
C306 C307 H39H 109.5 . .
H39G C307 H39H 109.5 . .
C323 C307 H39I 84.5 . .
C306 C307 H39I 109.5 . .
H39G C307 H39I 109.5 . .
H39H C307 H39I 109.5 . .
C323 C307 H39J 109.1 . .
C306 C307 H39J 165.9 . .
H39G C307 H39J 73.8 . .
H39H C307 H39J 57.3 . .
H39I C307 H39J 81.3 . .
C323 C307 H39K 108.9 . .
C306 C307 H39K 84.6 . .
H39G C307 H39K 82.1 . .
H39H C307 H39K 156.2 . .
H39I C307 H39K 46.8 . .
H39J C307 H39K 109.5 . .
C323 C307 H39L 110.4 . .
C306 C307 H39L 64.2 . .
H39G C307 H39L 56.6 . .
H39H C307 H39L 94.1 . .
H39I C307 H39L 156.1 . .
H39J C307 H39L 109.5 . .
H39K C307 H39L 109.5 . .
C304 C305 C320 63.7(15) . .
C304 C305 H39M 109.5 . .
C320 C305 H39M 170.1 . .
C304 C305 H39N 109.5 . .
C320 C305 H39N 68.2 . .
H39M C305 H39N 109.5 . .
C304 C305 H39O 109.5 . .
C320 C305 H39O 80.1 . .
H39M C305 H39O 109.5 . .
H39N C305 H39O 109.5 . .
C304 C305 H39P 169.9 . .
C320 C305 H39P 108.7 . .
H39M C305 H39P 77.1 . .
H39N C305 H39P 60.6 . .
H39O C305 H39P 74.3 . .
C304 C305 H39Q 80.1 . .
C320 C305 H39Q 110.3 . .
H39M C305 H39Q 74.1 . .
H39N C305 H39Q 167.0 . .
H39O C305 H39Q 58.1 . .
H39P C305 H39Q 109.5 . .
C304 C305 H39R 69.0 . .
C320 C305 H39R 109.4 . .
H39M C305 H39R 60.7 . .
H39N C305 H39R 82.7 . .
H39O C305 H39R 167.1 . .
H39P C305 H39R 109.5 . .
H39Q C305 H39R 109.5 . .
C502 N5 C502 88(3) 2 .
C502 N5 C571 108(4) 2 2
C502 N5 C571 69(3) . 2
C502 N5 C571 69(3) 2 .
C502 N5 C571 108(4) . .
C571 N5 C571 176(6) 2 .
C502 N5 C500 100.4(14) 2 2
C502 N5 C500 127.6(16) . 2
C571 N5 C500 59(2) 2 2
C571 N5 C500 124(4) . 2
C502 N5 C500 127.6(16) 2 .
C502 N5 C500 100.4(14) . .
C571 N5 C500 124(4) 2 .
C571 N5 C500 59(2) . .
C500 N5 C500 113(2) 2 .
C502 N5 C551 29.4(16) 2 2
C502 N5 C551 102(2) . 2
C571 N5 C551 137(4) 2 2
C571 N5 C551 40(2) . 2
C500 N5 C551 110.1(13) 2 2
C500 N5 C551 99.2(16) . 2
C502 N5 C551 102(2) 2 .
C502 N5 C551 29.4(16) . .
C571 N5 C551 40(2) 2 .
C571 N5 C551 137(4) . .
C500 N5 C551 99.2(16) 2 .
C500 N5 C551 110.1(13) . .
C551 N5 C551 126(3) 2 .
C300 C301 C322 63.1(13) . .
C300 C301 H39A 109.5 . .
C322 C301 H39A 166.1 . .
C300 C301 H39B 109.5 . .
C322 C301 H39B 84.4 . .
H39A C301 H39B 109.5 . .
C300 C301 H39C 109.5 . .
C322 C301 H39C 65.1 . .
H39A C301 H39C 109.5 . .
H39B C301 H39C 109.5 . .
C300 C301 H39D 167.0 . .
C322 C301 H39D 110.5 . .
H39A C301 H39D 74.0 . .
H39B C301 H39D 80.2 . .
H39C C301 H39D 58.1 . .
C300 C301 H39E 64.9 . .
C322 C301 H39E 109.5 . .
H39A C301 H39E 57.1 . .
H39B C301 H39E 157.7 . .
H39C C301 H39E 92.4 . .
H39D C301 H39E 109.5 . .
C300 C301 H39F 83.6 . .
C322 C301 H39F 108.4 . .
H39A C301 H39F 81.3 . .
H39B C301 H39F 48.5 . .
H39C C301 H39F 157.9 . .
H39D C301 H39F 109.5 . .
H39E C301 H39F 109.5 . .
C422 C406 C407 60.3(19) . .
C422 C406 H49G 151.7 . .
C407 C406 H49G 109.5 . .
C422 C406 H49H 98.8 . .
C407 C406 H49H 109.5 . .
H49G C406 H49H 109.5 . .
C422 C406 H49I 57.5 . .
C407 C406 H49I 109.5 . .
H49G C406 H49I 109.5 . .
H49H C406 H49I 109.5 . .
C422 C406 H49J 110.9 . .
C407 C406 H49J 147.9 . .
H49G C406 H49J 62.3 . .
H49H C406 H49J 102.3 . .
H49I C406 H49J 53.5 . .
C422 C406 H49K 111.3 . .
C407 C406 H49K 55.8 . .
H49G C406 H49K 53.7 . .
H49H C406 H49K 123.3 . .
H49I C406 H49K 127.3 . .
H49J C406 H49K 109.5 . .
C422 C406 H49L 106.1 . .
C407 C406 H49L 102.6 . .
H49G C406 H49L 101.9 . .
H49H C406 H49L 13.8 . .
H49I C406 H49L 123.2 . .
H49J C406 H49L 109.5 . .
H49K C406 H49L 109.5 . .
C321 C303 C302 64.3(14) . .
C321 C303 H39S 171.1 . .
C302 C303 H39S 109.5 . .
C321 C303 H39T 79.1 . .
C302 C303 H39T 109.5 . .
H39S C303 H39T 109.5 . .
C321 C303 H39U 68.5 . .
C302 C303 H39U 109.5 . .
H39S C303 H39U 109.5 . .
H39T C303 H39U 109.5 . .
C321 C303 H39V 109.1 . .
C302 C303 H39V 167.0 . .
H39S C303 H39V 75.6 . .
H39T C303 H39V 79.0 . .
H39U C303 H39V 57.7 . .
C321 C303 H39W 111.2 . .
C302 C303 H39W 65.4 . .
H39S C303 H39W 59.9 . .
H39T C303 H39W 162.3 . .
H39U C303 H39W 88.0 . .
H39V C303 H39W 109.5 . .
C321 C303 H39X 108.1 . .
C302 C303 H39X 83.5 . .
H39S C303 H39X 76.5 . .
H39T C303 H39X 52.8 . .
H39U C303 H39X 161.7 . .
H39V C303 H39X 109.5 . .
H39W C303 H39X 109.5 . .
C404 C405 C423 42.2(15) . .
C404 C405 H49X 109.5 . .
C423 C405 H49X 131.5 . .
C404 C405 H49Y 109.5 . .
C423 C405 H49Y 117.0 . .
H49X C405 H49Y 109.5 . .
C404 C405 H49C 109.5 . .
C423 C405 H49C 68.0 . .
H49X C405 H49C 109.5 . .
H49Y C405 H49C 109.5 . .
C404 C405 H49D 128.2 . .
C423 C405 H49D 108.2 . .
H49X C405 H49D 52.4 . .
H49Y C405 H49D 122.2 . .
H49C C405 H49D 57.1 . .
C404 C405 H49E 67.7 . .
C423 C405 H49E 109.5 . .
H49X C405 H49E 57.7 . .
H49Y C405 H49E 87.9 . .
H49C C405 H49E 161.8 . .
H49D C405 H49E 109.5 . .
C404 C405 H49F 120.3 . .
C423 C405 H49F 110.7 . .
H49X C405 H49F 117.7 . .
H49Y C405 H49F 21.8 . .
H49C C405 H49F 87.7 . .
H49D C405 H49F 109.5 . .
H49E C405 H49F 109.5 . .
N3 C300 C301 114.7(13) . .
N3 C300 H39E 140.3 . .
C301 C300 H39E 37.3 . .
N3 C300 H30A 108.6 . .
C301 C300 H30A 108.6 . .
H39E C300 H30A 73.5 . .
N3 C300 H30B 108.6 . .
C301 C300 H30B 108.6 . .
H39E C300 H30B 108.2 . .
H30A C300 H30B 107.6 . .
C305 C304 N3 115.7(14) . .
C305 C304 H39R 38.2 . .
N3 C304 H39R 135.9 . .
C305 C304 H30C 108.4 . .
N3 C304 H30C 108.4 . .
H39R C304 H30C 70.8 . .
C305 C304 H30D 108.4 . .
N3 C304 H30D 108.4 . .
H39R C304 H30D 113.8 . .
H30C C304 H30D 107.4 . .
C303 C302 N3 115.5(13) . .
C303 C302 H39W 38.9 . .
N3 C302 H39W 139.9 . .
C303 C302 H30E 108.4 . .
N3 C302 H30E 108.4 . .
H39W C302 H30E 109.7 . .
C303 C302 H30F 108.4 . .
N3 C302 H30F 108.4 . .
H39W C302 H30F 71.1 . .
H30E C302 H30F 107.5 . .
N3 C306 C307 115.2(12) . .
N3 C306 H39L 142.2 . .
C307 C306 H39L 37.6 . .
N3 C306 H30G 108.5 . .
C307 C306 H30G 108.5 . .
H39L C306 H30G 106.5 . .
N3 C306 H30H 108.5 . .
C307 C306 H30H 108.5 . .
H39L C306 H30H 73.7 . .
H30G C306 H30H 107.5 . .
C307 C323 N3 115.5(18) . .
C307 C323 H32A 108.4 . .
N3 C323 H32A 108.4 . .
C307 C323 H32B 108.4 . .
N3 C323 H32B 108.4 . .
H32A C323 H32B 107.5 . .
N3 C320 C305 117(2) . .
N3 C320 H32C 108.1 . .
C305 C320 H32C 108.1 . .
N3 C320 H32D 108.1 . .
C305 C320 H32D 108.1 . .
H32C C320 H32D 107.3 . .
N3 C322 C301 113(2) . .
N3 C322 H32E 108.9 . .
C301 C322 H32E 108.9 . .
N3 C322 H32F 108.9 . .
C301 C322 H32F 108.9 . .
H32E C322 H32F 107.8 . .
C303 C321 N3 119(2) . .
C303 C321 H32G 107.6 . .
N3 C321 H32G 107.6 . .
C303 C321 H32H 107.6 . .
N3 C321 H32H 107.6 . .
H32G C321 H32H 107.0 . .
C420 C402 C403 61(2) . .
C420 C402 N4 124(2) . .
C403 C402 N4 112.5(16) . .
C420 C402 H49W 125.5 . .
C403 C402 H49W 109.1 . .
N4 C402 H49W 109.1 . .
C420 C402 H49B 47.9 . .
C403 C402 H49B 109.1 . .
N4 C402 H49B 109.1 . .
H49W C402 H49B 107.8 . .
C420 C402 H49A 106.8 . .
C403 C402 H49A 52.0 . .
N4 C402 H49A 106.8 . .
H49W C402 H49A 62.4 . .
H49B C402 H49A 143.9 . .
C420 C402 H49V 105.2 . .
C403 C402 H49V 139.9 . .
N4 C402 H49V 106.1 . .
H49W C402 H49V 45.1 . .
H49B C402 H49V 66.6 . .
H49A C402 H49V 106.5 . .
N5 C502 C503 111(3) . .
N5 C502 H50A 109.5 . .
C503 C502 H50A 109.5 . .
N5 C502 H50B 109.5 . .
C503 C502 H50B 109.5 . .
H50A C502 H50B 108.0 . .
C502 C503 H50C 109.5 . .
C502 C503 H50D 109.5 . .
H50C C503 H50D 109.5 . .
C502 C503 H50E 109.5 . .
H50C C503 H50E 109.5 . .
H50D C503 H50E 109.5 . .
N5 C500 C501 113(2) . .
N5 C500 H50F 109.0 . .
C501 C500 H50F 109.0 . .
N5 C500 H50G 109.0 . .
C501 C500 H50G 109.0 . .
H50F C500 H50G 107.8 . .
C500 C501 H50H 109.5 . .
C500 C501 H50I 109.5 . .
H50H C501 H50I 109.5 . .
C500 C501 H50J 109.5 . .
H50H C501 H50J 109.5 . .
H50I C501 H50J 109.5 . .
C551 C550 H55A 109.5 . .
C551 C550 H55B 109.5 . .
H55A C550 H55B 109.5 . .
C551 C550 H55C 109.5 . .
H55A C550 H55C 109.5 . .
H55B C550 H55C 109.5 . .
C550 C551 N5 117(3) . .
C550 C551 H55D 108.0 . .
N5 C551 H55D 108.0 . .
C550 C551 H55E 108.0 . .
N5 C551 H55E 108.0 . .
H55D C551 H55E 107.3 . .
N5 C571 C572 109(3) . .
N5 C571 H57A 109.8 . .
C572 C571 H57A 109.8 . .
N5 C571 H57B 109.8 . .
C572 C571 H57B 109.8 . .
H57A C571 H57B 108.3 . .
C571 C572 H57C 109.5 . .
C571 C572 H57D 109.5 . .
H57C C572 H57D 109.5 . .
C571 C572 H57E 109.5 . .
H57C C572 H57E 109.5 . .
H57D C572 H57E 109.5 . .
C402 C403 H49A 41.6 . .
C402 C403 H40A 109.5 . .
H49A C403 H40A 101.2 . .
C402 C403 H40B 109.5 . .
H49A C403 H40B 74.8 . .
H40A C403 H40B 109.5 . .
C402 C403 H40C 109.5 . .
H49A C403 H40C 144.8 . .
H40A C403 H40C 109.5 . .
H40B C403 H40C 109.5 . .
C405 C404 N4 117.1(17) . .
C405 C404 H49E 39.0 . .
N4 C404 H49E 141.5 . .
C405 C404 H40D 108.0 . .
N4 C404 H40D 108.0 . .
H49E C404 H40D 70.8 . .
C405 C404 H40E 108.0 . .
N4 C404 H40E 108.0 . .
H49E C404 H40E 108.8 . .
H40D C404 H40E 107.3 . .
C401 C400 N4 120.2(19) . .
C401 C400 H40F 107.3 . .
N4 C400 H40F 107.3 . .
C401 C400 H40G 107.3 . .
N4 C400 H40G 107.3 . .
H40F C400 H40G 106.9 . .
C406 C407 N4 112.1(17) . .
C406 C407 H49K 39.1 . .
N4 C407 H49K 151.1 . .
C406 C407 H40H 109.2 . .
N4 C407 H40H 109.2 . .
H49K C407 H40H 86.2 . .
C406 C407 H40I 109.2 . .
N4 C407 H40I 109.2 . .
H49K C407 H40I 87.8 . .
H40H C407 H40I 107.9 . .
C400 C401 H40J 109.5 . .
C400 C401 H40K 109.5 . .
H40J C401 H40K 109.5 . .
C400 C401 H40L 109.5 . .
H40J C401 H40L 109.5 . .
H40K C401 H40L 109.5 . .
C402 C420 H42A 109.5 . .
C402 C420 H42B 109.5 . .
H42A C420 H42B 109.5 . .
C402 C420 H42C 109.5 . .
H42A C420 H42C 109.5 . .
H42B C420 H42C 109.5 . .
N4 C423 C405 114(3) . .
N4 C423 H42D 108.7 . .
C405 C423 H42D 108.7 . .
N4 C423 H42E 108.7 . .
C405 C423 H42E 108.7 . .
H42D C423 H42E 107.6 . .
C406 C422 N4 117(3) . .
C406 C422 H42F 108.1 . .
N4 C422 H42F 108.1 . .
C406 C422 H42G 108.1 . .
N4 C422 H42G 108.1 . .
H42F C422 H42G 107.3 . .
C425 C424 N4 124(4) . .
C425 C424 H42H 106.2 . .
N4 C424 H42H 106.2 . .
C425 C424 H42I 106.2 . .
N4 C424 H42I 106.2 . .
H42H C424 H42I 106.4 . .
C424 C425 H42J 109.5 . .
C424 C425 H42K 109.5 . .
H42J C425 H42K 109.5 . .
C424 C425 H42L 109.5 . .
H42J C425 H42L 109.5 . .
H42K C425 H42L 109.5 . .
C180 C181 H18A 109.4 . .
C180 C181 H18B 109.5 . .
H18A C181 H18B 109.5 . .
C180 C181 H18C 109.5 . .
H18A C181 H18C 109.5 . .
H18B C181 H18C 109.5 . .
N18 C180 C181 154(9) . .
N16 C160 C161 160(8) . .
C160 C161 H16A 109.5 . .
C160 C161 H16B 109.5 . .
H16A C161 H16B 109.5 . .
C160 C161 H16C 109.5 . .
H16A C161 H16C 109.5 . .
H16B C161 H16C 109.5 . .
N20 C250 C251 155(10) . .
N20 C250 N20 82(10) . 2
C251 C250 N20 109(10) . 2
C250 N20 C250 98(10) . 2
C250 N20 N20 66(10) . 2
C250 N20 N20 32(3) 2 2
C250 C251 H25A 109.5 . .
C250 C251 H25B 109.5 . .
H25A C251 H25B 109.5 . .
C250 C251 H25C 109.5 . .
H25A C251 H25C 109.5 . .
H25B C251 H25C 109.5 . .
N6 C600 C601 163(5) . .
C600 C601 H60A 109.5 . .
C600 C601 H60B 109.5 . .
H60A C601 H60B 109.5 . .
C600 C601 H60C 109.5 . .
H60A C601 H60C 109.5 . .
H60B C601 H60C 109.5 . .
N10 C150 C151 172(7) . .
C150 C151 H15A 109.5 . .
C150 C151 H15B 109.5 . .
H15A C151 H15B 109.5 . .
C150 C151 H15C 109.5 . .
H15A C151 H15C 109.5 . .
H15B C151 H15C 109.5 . .
N12 C171 C170 162(8) . .
C171 C170 H17A 109.5 . .
C171 C170 H17B 109.5 . .
H17A C170 H17B 109.5 . .
C171 C170 H17C 109.5 . .
H17A C170 H17C 109.5 . .
H17B C170 H17C 109.4 . .
C900 C901 H90A 109.5 . .
C900 C901 H90B 109.5 . .
H90A C901 H90B 109.5 . .
C900 C901 H90C 109.5 . .
H90A C901 H90C 109.5 . .
H90B C901 H90C 109.5 . .
N90 C900 C901 165(6) . .
N11 C190 C191 157(10) . .
N11 C190 C190 0(10) . 2
C191 C190 C190 157(4) . 2
C190 C191 H19A 109.5 . .
C190 C191 H19B 109.5 . .
H19A C191 H19B 109.5 . .
C190 C191 H19C 109.5 . .
H19A C191 H19C 109.5 . .
H19B C191 H19C 109.5 . .
C190 N11 C190 180(10) 2 .
B107 Sn1 B105 47.7(5) . .
B107 Sn1 B100 80.4(4) . .
B105 Sn1 B100 81.3(5) . .
B107 Sn1 B101 81.2(4) . .
B105 Sn1 B101 47.7(4) . .
B100 Sn1 B101 47.6(4) . .
B107 Sn1 B103 47.3(5) . .
B105 Sn1 B103 81.8(5) . .
B100 Sn1 B103 47.1(4) . .
B101 Sn1 B103 81.6(4) . .
B107 Sn1 Rh1 129.2(3) . .
B105 Sn1 Rh1 133.3(4) . .
B100 Sn1 Rh1 143.6(3) . .
B101 Sn1 Rh1 142.6(3) . .
B103 Sn1 Rh1 133.9(3) . .
B202 Sn2 B204 47.4(5) . .
B202 Sn2 B206 47.3(4) . .
B204 Sn2 B206 80.5(5) . .
B202 Sn2 B200 80.3(4) . .
B204 Sn2 B200 80.0(5) . .
B206 Sn2 B200 46.6(4) . .
B202 Sn2 B203 80.3(5) . .
B204 Sn2 B203 46.5(4) . .
B206 Sn2 B203 80.0(5) . .
B200 Sn2 B203 46.9(4) . .
B202 Sn2 Rh1 142.5(3) . .
B204 Sn2 Rh1 134.7(3) . .
B206 Sn2 Rh1 142.7(3) . .
B200 Sn2 Rh1 135.0(3) . .
B203 Sn2 Rh1 130.6(3) . .
B309 Sn3 B307 46.9(4) . .
B309 Sn3 B300 81.3(4) . .
B307 Sn3 B300 80.7(4) . .
B309 Sn3 B304 46.8(5) . .
B307 Sn3 B304 80.1(5) . .
B300 Sn3 B304 48.0(4) . .
B309 Sn3 B303 81.3(5) . .
B307 Sn3 B303 47.5(4) . .
B300 Sn3 B303 47.2(4) . .
B304 Sn3 B303 81.3(4) . .
B309 Sn3 Rh1 130.8(3) . .
B307 Sn3 Rh1 137.1(3) . .
B300 Sn3 Rh1 140.2(3) . .
B304 Sn3 Rh1 132.9(3) . .
B303 Sn3 Rh1 142.8(3) . .
C1 Rh1 C2 179.2(6) . .
C1 Rh1 Sn3 88.0(3) . .
C2 Rh1 Sn3 91.3(4) . .
C1 Rh1 Sn2 88.1(3) . .
C2 Rh1 Sn2 92.3(5) . .
Sn3 Rh1 Sn2 119.70(3) . .
C1 Rh1 Sn1 87.8(3) . .
C2 Rh1 Sn1 92.6(4) . .
Sn3 Rh1 Sn1 120.96(4) . .
Sn2 Rh1 Sn1 118.96(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.155(12) .
C1 Rh1 1.873(12) .
N1 C106 1.495(15) .
N1 C102 1.513(16) .
N1 C104 1.514(13) .
N1 C100 1.536(15) .
N2 C200 1.488(14) .
N2 C204 1.515(13) .
N2 C203 1.538(13) .
N2 C207 1.541(13) .
O2 C2 1.140(14) .
C2 Rh1 1.874(14) .
C205 C204 1.537(14) .
C205 H20A 0.9600 .
C205 H20B 0.9600 .
C205 H20C 0.9600 .
C204 H20D 0.9700 .
C204 H20E 0.9700 .
C207 C206 1.467(16) .
C207 H20F 0.9700 .
C207 H20G 0.9700 .
C206 H20H 0.9600 .
C206 H20I 0.9600 .
C206 H20J 0.9600 .
C202 C203 1.491(15) .
C202 H20K 0.9600 .
C202 H20L 0.9600 .
C202 H20M 0.9600 .
C201 C200 1.540(16) .
C201 H20N 0.9600 .
C201 H20O 0.9600 .
C201 H20P 0.9600 .
C203 H20Q 0.9700 .
C203 H20R 0.9700 .
C200 H20S 0.9700 .
C200 H20T 0.9700 .
C105 C104 1.538(15) .
C105 H10A 0.9600 .
C105 H10B 0.9600 .
C105 H10C 0.9600 .
C103 C102 1.517(19) .
C103 H10D 0.9600 .
C103 H10E 0.9600 .
C103 H10F 0.9600 .
C104 H10G 0.9700 .
C104 H10H 0.9700 .
C102 H10I 0.9700 .
C102 H10J 0.9700 .
C100 C101 1.516(18) .
C100 H10K 0.9700 .
C100 H10L 0.9700 .
C101 H10M 0.9600 .
C101 H10N 0.9600 .
C101 H10O 0.9600 .
B100 B104 1.753(16) .
B100 B102 1.768(16) .
B100 B103 1.878(17) .
B100 B101 1.891(17) .
B100 Sn1 2.343(10) .
B100 H100 1.1000 .
B101 B102 1.747(14) .
B101 B108 1.780(16) .
B101 B105 1.895(18) .
B101 Sn1 2.346(11) .
B101 H101 1.1000 .
B102 B110 1.763(18) .
B102 B108 1.785(19) .
B102 B104 1.793(18) .
B102 H102 1.1000 .
B103 B104 1.775(17) .
B103 B106 1.78(2) .
B103 B107 1.874(18) .
B103 Sn1 2.357(12) .
B103 H103 1.1000 .
B104 B110 1.78(2) .
B104 B106 1.796(19) .
B104 H104 1.1000 .
B105 B108 1.752(17) .
B105 B109 1.76(2) .
B105 B107 1.88(2) .
B105 Sn1 2.343(14) .
B105 H105 1.1000 .
B106 B109 1.74(2) .
B106 B107 1.750(18) .
B106 B110 1.77(2) .
B106 H106 1.1000 .
B107 B109 1.74(2) .
B107 Sn1 2.318(13) .
B107 H107 1.1000 .
B108 B110 1.75(2) .
B108 B109 1.778(19) .
B108 H108 1.1000 .
B109 B110 1.763(19) .
B109 H109 1.1000 .
B110 H110 1.1000 .
N3 C306 1.475(16) .
N3 C320 1.49(3) .
N3 C322 1.49(3) .
N3 C300 1.513(18) .
N3 C304 1.523(18) .
N3 C321 1.54(3) .
N3 C302 1.562(19) .
N3 C323 1.58(3) .
B200 B205 1.724(18) .
B200 B210 1.72(2) .
B200 B206 1.859(18) .
B200 B203 1.873(18) .
B200 Sn2 2.353(12) .
B200 H200 1.1000 .
B300 B305 1.750(17) .
B300 B302 1.776(17) .
B300 B303 1.877(17) .
B300 B304 1.898(16) .
B300 Sn3 2.325(11) .
B300 H300 1.1000 .
B201 B204 1.753(19) .
B201 B202 1.76(2) .
B201 B208 1.787(19) .
B201 B207 1.80(2) .
B201 B209 1.814(19) .
B201 H201 1.1000 .
B202 B209 1.757(16) .
B202 B204 1.875(18) .
B202 B206 1.879(17) .
B202 Sn2 2.332(12) .
B202 H202 1.1000 .
B203 B210 1.735(18) .
B203 B207 1.74(2) .
B203 B204 1.851(17) .
B203 Sn2 2.355(12) .
B203 H203 1.1000 .
B204 B207 1.75(2) .
B204 Sn2 2.333(13) .
B204 H204 1.1000 .
B301 B304 1.722(19) .
B301 B310 1.766(19) .
B301 B305 1.774(19) .
B301 B309 1.808(18) .
B301 B308 1.82(2) .
B301 H301 1.1000 .
B302 B303 1.773(17) .
B302 B310 1.777(18) .
B302 B305 1.785(18) .
B302 B306 1.786(17) .
B302 H302 1.1000 .
B303 B306 1.765(17) .
B303 B307 1.882(17) .
B303 Sn3 2.359(12) .
B303 H303 1.1000 .
B304 B305 1.760(18) .
B304 B309 1.845(19) .
B304 Sn3 2.340(11) .
B304 H304 1.1000 .
B305 B310 1.773(19) .
B305 H305 1.1000 .
B205 B206 1.723(17) .
B205 B210 1.77(2) .
B205 B209 1.789(18) .
B205 B208 1.81(2) .
B205 H205 1.1000 .
B306 B307 1.778(18) .
B306 B308 1.785(19) .
B306 B310 1.787(17) .
B306 H306 1.1000 .
B206 B209 1.745(18) .
B206 Sn2 2.350(11) .
B206 H206 1.1000 .
B307 B308 1.80(2) .
B307 B309 1.837(18) .
B307 Sn3 2.310(13) .
B307 H307 1.1000 .
C107 C106 1.519(18) .
C107 H10P 0.9600 .
C107 H10Q 0.9600 .
C107 H10R 0.9600 .
B308 B310 1.778(19) .
B308 B309 1.813(19) .
B308 H308 1.1000 .
B207 B208 1.77(2) .
B207 B210 1.79(2) .
B207 H207 1.1000 .
B208 B210 1.79(2) .
B208 B209 1.80(2) .
B208 H208 1.1000 .
B209 H209 1.1000 .
B309 Sn3 2.306(13) .
B309 H309 1.1000 .
B210 H210 1.1000 .
C106 H10S 0.9700 .
C106 H10T 0.9700 .
B310 H310 1.1000 .
N4 C423 1.42(4) .
N4 C400 1.48(2) .
N4 C402 1.491(18) .
N4 C424 1.51(4) .
N4 C422 1.55(4) .
N4 C404 1.55(2) .
N4 C407 1.58(2) .
C307 C323 1.42(3) .
C307 C306 1.538(18) .
C307 H39G 0.9600 .
C307 H39H 0.9600 .
C307 H39I 0.9600 .
C307 H39J 0.9601 .
C307 H39K 0.9600 .
C307 H39L 0.9599 .
C305 C304 1.48(2) .
C305 C320 1.50(3) .
C305 H39M 0.9600 .
C305 H39N 0.9600 .
C305 H39O 0.9600 .
C305 H39P 0.9600 .
C305 H39Q 0.9600 .
C305 H39R 0.9600 .
N5 C502 1.36(3) 2
N5 C502 1.36(3) .
N5 C571 1.50(2) 2
N5 C571 1.50(2) .
N5 C500 1.51(2) 2
N5 C500 1.51(2) .
N5 C551 1.81(4) 2
N5 C551 1.81(4) .
C301 C300 1.55(2) .
C301 C322 1.60(3) .
C301 H39A 0.9600 .
C301 H39B 0.9600 .
C301 H39C 0.9600 .
C301 H39D 0.9601 .
C301 H39E 0.9600 .
C301 H39F 0.9599 .
C406 C422 1.47(4) .
C406 C407 1.52(3) .
C406 H49G 0.9600 .
C406 H49H 0.9600 .
C406 H49I 0.9600 .
C406 H49J 0.9600 .
C406 H49K 0.9600 .
C406 H49L 0.9599 .
C303 C321 1.44(4) .
C303 C302 1.48(2) .
C303 H39S 0.9600 .
C303 H39T 0.9600 .
C303 H39U 0.9600 .
C303 H39V 0.9599 .
C303 H39W 0.9601 .
C303 H39X 0.9601 .
C405 C404 1.46(3) .
C405 C423 1.64(4) .
C405 H49X 0.9600 .
C405 H49Y 0.9600 .
C405 H49C 0.9600 .
C405 H49D 0.9600 .
C405 H49E 0.9600 .
C405 H49F 0.9600 .
C300 H30A 0.9700 .
C300 H30B 0.9700 .
C304 H30C 0.9700 .
C304 H30D 0.9700 .
C302 H30E 0.9700 .
C302 H30F 0.9700 .
C306 H30G 0.9700 .
C306 H30H 0.9700 .
C323 H32A 0.9700 .
C323 H32B 0.9700 .
C320 H32C 0.9700 .
C320 H32D 0.9700 .
C322 H32E 0.9700 .
C322 H32F 0.9700 .
C321 H32G 0.9700 .
C321 H32H 0.9700 .
C402 C420 1.43(4) .
C402 C403 1.46(3) .
C402 H49W 0.9700 .
C402 H49B 0.9700 .
C402 H49A 0.9700 .
C402 H49V 0.9700 .
C502 C503 1.44(4) .
C502 H50A 0.9700 .
C502 H50B 0.9700 .
C503 H50C 0.9600 .
C503 H50D 0.9600 .
C503 H50E 0.9600 .
C500 C501 1.520(18) .
C500 H50F 0.9700 .
C500 H50G 0.9700 .
C501 H50H 0.9600 .
C501 H50I 0.9600 .
C501 H50J 0.9600 .
C550 C551 1.485(19) .
C550 H55A 0.9600 .
C550 H55B 0.9600 .
C550 H55C 0.9600 .
C551 H55D 0.9700 .
C551 H55E 0.9700 .
C571 C572 1.51(2) .
C571 H57A 0.9700 .
C571 H57B 0.9700 .
C572 H57C 0.9600 .
C572 H57D 0.9600 .
C572 H57E 0.9600 .
C403 H49A 1.1523 .
C403 H40A 0.9600 .
C403 H40B 0.9600 .
C403 H40C 0.9600 .
C404 H40D 0.9700 .
C404 H40E 0.9700 .
C400 C401 1.47(3) .
C400 H40F 0.9700 .
C400 H40G 0.9700 .
C407 H49K 1.2593 .
C407 H40H 0.9700 .
C407 H40I 0.9700 .
C401 H40J 0.9600 .
C401 H40K 0.9600 .
C401 H40L 0.9600 .
C420 H42A 0.9600 .
C420 H42B 0.9600 .
C420 H42C 0.9600 .
C423 H42D 0.9700 .
C423 H42E 0.9700 .
C422 H42F 0.9700 .
C422 H42G 0.9700 .
C424 C425 1.43(5) .
C424 H42H 0.9700 .
C424 H42I 0.9700 .
C425 H42J 0.9600 .
C425 H42K 0.9600 .
C425 H42L 0.9600 .
C181 C180 1.50(2) .
C181 H18A 0.9602 .
C181 H18B 0.9600 .
C181 H18C 0.9599 .
C180 N18 1.02(2) .
C160 N16 1.012(19) .
C160 C161 1.515(19) .
C161 H16A 0.9600 .
C161 H16B 0.9600 .
C161 H16C 0.9600 .
C250 N20 1.01(2) .
C250 C251 1.51(2) .
C250 N20 1.74(9) 2
N20 C250 1.74(9) 2
N20 N20 1.89(19) 2
C251 H25A 0.9600 .
C251 H25B 0.9600 .
C251 H25C 0.9600 .
N6 C600 0.989(18) .
C600 C601 1.493(18) .
C601 H60A 0.9600 .
C601 H60B 0.9600 .
C601 H60C 0.9600 .
N10 C150 1.013(18) .
C150 C151 1.496(18) .
C151 H15A 0.9600 .
C151 H15B 0.9600 .
C151 H15C 0.9600 .
N12 C171 1.021(19) .
C171 C170 1.505(19) .
C170 H17A 0.9597 .
C170 H17B 0.9601 .
C170 H17C 0.9602 .
N90 C900 1.013(18) .
C901 C900 1.509(18) .
C901 H90A 0.9600 .
C901 H90B 0.9600 .
C901 H90C 0.9600 .
C190 N11 1.02(2) .
C190 C191 1.50(2) .
C190 C190 2.04(4) 2
C191 H19A 0.9600 .
C191 H19B 0.9600 .
C191 H19C 0.9600 .
N11 C190 1.02(2) 2
Sn1 Rh1 2.5676(10) .
Sn2 Rh1 2.5665(11) .
Sn3 Rh1 2.5652(10) .
