#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/06/4320635.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_4320635
loop_
_publ_author_name
'F. Albert Cotton'
'Chun Lin'
'Carlos A. Murillo'
_publ_section_title
;
 Neutral Dodecanuclear Supramolecular Complexes Containing Dimetal Units
 Linked by the Trimesate Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6413
_journal_page_last               6417
_journal_paper_doi               10.1021/ic0104959
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety
'[Rh2(DAniF)2]6[C6H3(CO2)3]4[ax-CH3CN]7.5(CH3CN)6.4'
_chemical_formula_sum            'C243.8 H233.7 N37.9 O48 Rh12'
_chemical_formula_weight         5697.51
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.436(1)
_cell_angle_beta                 104.354(1)
_cell_angle_gamma                94.403(1)
_cell_formula_units_Z            2
_cell_length_a                   20.3608(8)
_cell_length_b                   20.6954(9)
_cell_length_c                   37.555(2)
_cell_measurement_reflns_used    8094
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.21
_cell_volume                     14683.8(12)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Bruker SMART area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            67254
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5772
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1286
_refine_ls_number_reflns         38181
_refine_ls_number_restraints     516
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1609P)²+90.1981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.3053
_reflns_number_gt                22370
_reflns_number_total             38181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0104959_2.cif
_cod_data_source_block           xl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1609P)^2^+90.1981P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1609P)^2^+90.1981P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        14684(1)
_cod_original_formula_sum        'C243.80 H233.70 N37.90 O48 Rh12'
_cod_database_code               4320635
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.76336(6) 1.98548(5) 0.13237(3) 0.0551(3) Uani 1 d . . .
Rh2 Rh 0.74957(6) 2.03675(5) 0.07981(3) 0.0543(3) Uani 1 d . . .
Rh3 Rh 0.75267(6) 2.19894(6) 0.34560(3) 0.0585(3) Uani 1 d . . .
Rh4 Rh 0.74278(6) 2.31822(6) 0.35904(3) 0.0580(3) Uani 1 d . . .
Rh5 Rh 1.04901(5) 2.32671(5) 0.07786(3) 0.0496(3) Uani 1 d . . .
Rh6 Rh 1.15393(5) 2.36236(5) 0.13016(3) 0.0510(3) Uani 1 d . . .
Rh7 Rh 0.68140(5) 2.44271(5) 0.12044(3) 0.0477(3) Uani 1 d . . .
Rh8 Rh 0.68398(5) 2.50401(5) 0.18519(3) 0.0518(3) Uani 1 d . . .
Rh9 Rh 1.21532(5) 2.16733(6) 0.30783(3) 0.0578(3) Uani 1 d . . .
Rh10 Rh 1.12377(5) 2.08069(6) 0.30413(3) 0.0568(3) Uani 1 d . . .
Rh11 Rh 1.04499(5) 2.60030(5) 0.35878(3) 0.0538(3) Uani 1 d . . .
Rh12 Rh 1.15110(5) 2.56768(6) 0.34600(3) 0.0546(3) Uani 1 d . . .
N1 N 0.6608(6) 1.9495(6) 0.1120(3) 0.064(3) Uiso 1 d U . .
N2 N 0.6538(6) 1.9880(6) 0.0580(3) 0.065(3) Uiso 1 d U . .
N3 N 0.7879(6) 1.9034(6) 0.0986(3) 0.064(3) Uiso 1 d U . .
N4 N 0.7832(6) 1.9575(6) 0.0503(3) 0.067(3) Uiso 1 d U . .
N5 N 0.7750(6) 2.2086(6) 0.4016(3) 0.067(3) Uiso 1 d U . .
N6 N 0.7760(6) 2.3237(6) 0.4151(4) 0.075(3) Uiso 1 d U . .
N7 N 0.6519(6) 2.1781(6) 0.3421(3) 0.067(3) Uiso 1 d U . .
N8 N 0.6440(6) 2.2931(7) 0.3572(4) 0.074(3) Uiso 1 d U . .
N9 N 1.0802(5) 2.4001(5) 0.0568(3) 0.057(3) Uiso 1 d U . .
N10 N 1.1720(5) 2.4421(6) 0.1112(3) 0.059(3) Uiso 1 d U . .
N11 N 1.1011(6) 2.2652(6) 0.0486(3) 0.061(3) Uiso 1 d U . .
N12 N 1.2025(5) 2.3047(5) 0.0960(3) 0.057(3) Uiso 1 d U . .
N13 N 0.6754(6) 2.5311(6) 0.1060(3) 0.061(3) Uiso 1 d U . .
N14 N 0.6834(5) 2.5896(5) 0.1690(3) 0.058(3) Uiso 1 d U . .
N15 N 0.5778(5) 2.4227(5) 0.1091(3) 0.056(3) Uiso 1 d U . .
N16 N 0.5802(5) 2.4840(5) 0.1701(3) 0.057(3) Uiso 1 d U . .
N17 N 1.2612(5) 2.0932(6) 0.2827(3) 0.058(3) Uiso 1 d U . .
N18 N 1.1824(6) 2.0110(6) 0.2875(3) 0.065(3) Uiso 1 d U . .
N19 N 1.2634(6) 2.1562(6) 0.3596(3) 0.069(3) Uiso 1 d U . .
N20 N 1.1665(6) 2.0884(6) 0.3603(3) 0.065(3) Uiso 1 d U . .
N21 N 1.0958(6) 2.6333(6) 0.4145(3) 0.063(3) Uiso 1 d U . .
N22 N 1.1906(6) 2.5840(6) 0.4027(3) 0.060(3) Uiso 1 d U . .
N23 N 1.0714(6) 2.6906(6) 0.3508(3) 0.070(3) Uiso 1 d U . .
N24 N 1.1799(6) 2.6641(6) 0.3493(3) 0.065(3) Uiso 1 d U . .
O1 O 0.4994(10) 1.8519(10) 0.1942(6) 0.172(7) Uiso 1 d U . .
O2 O 0.5110(9) 1.9820(9) -0.0911(5) 0.150(6) Uiso 1 d U . .
O3 O 0.8963(9) 1.7005(9) 0.1605(5) 0.164(6) Uiso 1 d U . .
O4 O 0.7940(9) 1.9420(10) -0.0994(6) 0.165(6) Uiso 1 d U . .
O9 O 0.9586(7) 2.4094(7) -0.0925(4) 0.124(5) Uiso 1 d U . .
O11 O 0.9694(9) 2.0521(10) -0.0815(5) 0.159(6) Uiso 1 d U . .
O12 O 1.4804(10) 2.2715(10) 0.1420(6) 0.180(7) Uiso 1 d U . .
O13 O 0.7261(9) 2.5842(9) -0.0255(5) 0.158(6) Uiso 1 d U . .
O14 O 0.6752(9) 2.8280(9) 0.2798(6) 0.163(6) Uiso 1 d U . .
O15 O 0.4123(8) 2.2291(8) -0.0222(4) 0.129(5) Uiso 1 d U . .
O17 O 1.4772(10) 2.1400(10) 0.2199(5) 0.169(6) Uiso 1 d U . .
O18 O 1.0856(10) 1.7310(11) 0.2538(6) 0.179(7) Uiso 1 d U . .
O20 O 1.0297(11) 1.9900(11) 0.4520(6) 0.189(7) Uiso 1 d U . .
O22 O 1.4194(14) 2.4838(16) 0.4798(8) 0.249(11) Uiso 1 d U . .
O23 O 0.8863(9) 2.8680(10) 0.3164(5) 0.160(6) Uiso 1 d U . .
O101 O 0.8657(4) 2.0294(5) 0.1498(3) 0.060(2) Uiso 1 d U . .
O102 O 0.8487(4) 2.0858(4) 0.1044(3) 0.061(2) Uiso 1 d U . .
O103 O 0.7418(4) 2.0730(5) 0.1648(3) 0.062(2) Uiso 1 d U . .
O104 O 0.7171(4) 2.1173(4) 0.1136(2) 0.056(2) Uiso 1 d U . .
O105 O 0.7299(4) 2.1954(5) 0.2887(2) 0.060(2) Uiso 1 d U . .
O106 O 0.7132(4) 2.3041(5) 0.3004(3) 0.062(2) Uiso 1 d U . .
O107 O 0.8551(5) 2.2255(5) 0.3492(3) 0.063(2) Uiso 1 d U . .
O108 O 0.8426(5) 2.3356(5) 0.3577(3) 0.075(3) Uiso 1 d U . .
O109 O 1.0260(4) 2.2540(4) 0.1036(2) 0.057(2) Uiso 1 d U . .
O110 O 1.1271(4) 2.2814(4) 0.1489(2) 0.058(2) Uiso 1 d U . .
O111 O 1.0027(4) 2.3925(4) 0.1126(2) 0.053(2) Uiso 1 d U . .
O112 O 1.0984(4) 2.4175(4) 0.1622(2) 0.055(2) Uiso 1 d U . .
O113 O 0.6895(4) 2.3580(4) 0.1400(2) 0.054(2) Uiso 1 d U . .
O114 O 0.6856(4) 2.4145(4) 0.1991(2) 0.058(2) Uiso 1 d U . .
O115 O 0.7882(4) 2.4639(4) 0.1375(2) 0.053(2) Uiso 1 d U . .
O116 O 0.7890(4) 2.5163(4) 0.1984(2) 0.059(2) Uiso 1 d U . .
O117 O 1.1601(4) 2.2378(4) 0.3319(2) 0.060(2) Uiso 1 d U . .
O118 O 1.0686(5) 2.1570(5) 0.3198(3) 0.064(2) Uiso 1 d U . .
O119 O 1.1593(5) 2.1727(5) 0.2550(3) 0.062(2) Uiso 1 d U . .
O120 O 1.0840(4) 2.0802(5) 0.2478(3) 0.061(2) Uiso 1 d U . .
O121 O 0.9977(4) 2.5622(4) 0.3004(2) 0.057(2) Uiso 1 d U . .
O122 O 1.1008(4) 2.5503(4) 0.2880(2) 0.057(2) Uiso 1 d U . .
O123 O 1.0242(4) 2.5039(4) 0.3642(3) 0.060(2) Uiso 1 d U . .
O124 O 1.1122(5) 2.4703(5) 0.3410(3) 0.062(2) Uiso 1 d U . .
C401 C 0.6272(8) 1.9547(8) 0.0778(4) 0.073(4) Uiso 1 d U . .
C402 C 0.7944(8) 1.9052(8) 0.0642(4) 0.073(4) Uiso 1 d U . .
C403 C 0.7840(8) 2.2690(8) 0.4266(5) 0.075(4) Uiso 1 d U . .
C404 C 0.6176(9) 2.2280(9) 0.3492(5) 0.082(5) Uiso 1 d U . .
C405 C 1.1345(7) 2.4467(7) 0.0776(4) 0.062(4) Uiso 1 d U . .
C406 C 1.1670(7) 2.2655(7) 0.0635(4) 0.059(4) Uiso 1 d U . .
C407 C 0.6803(7) 2.5868(7) 0.1336(4) 0.060(4) Uiso 1 d U . .
C408 C 0.5469(7) 2.4446(7) 0.1359(4) 0.065(4) Uiso 1 d U . .
C409 C 1.2386(8) 2.0302(8) 0.2780(4) 0.074(4) Uiso 1 d U . .
C410 C 1.2298(8) 2.1218(8) 0.3759(4) 0.070(4) Uiso 1 d U . .
C411 C 1.1567(8) 2.6161(8) 0.4261(4) 0.072(4) Uiso 1 d U . .
C412 C 1.1356(8) 2.7049(8) 0.3483(4) 0.070(4) Uiso 1 d U . .
C301 C 0.8849(7) 2.0722(7) 0.1339(4) 0.058(3) Uiso 1 d U . .
C302 C 0.9555(7) 2.1113(7) 0.1509(4) 0.054(3) Uiso 1 d U . .
C303 C 0.9981(7) 2.1005(7) 0.1833(4) 0.057(3) Uiso 1 d U . .
C304 C 1.0622(7) 2.1376(7) 0.2000(4) 0.056(3) Uiso 1 d U . .
C305 C 1.0877(7) 2.1854(7) 0.1829(4) 0.060(4) Uiso 1 d U . .
C306 C 1.0440(6) 2.1948(6) 0.1504(3) 0.049(3) Uiso 1 d U . .
C307 C 0.9791(7) 2.1563(7) 0.1334(4) 0.064(4) Uiso 1 d U . .
C308 C 1.1063(7) 2.1291(7) 0.2378(4) 0.053(3) Uiso 1 d U . .
C309 C 1.0679(6) 2.2481(6) 0.1325(4) 0.050(3) Uiso 1 d U . .
C311 C 0.7243(7) 2.1178(7) 0.1485(4) 0.058(3) Uiso 1 d U . .
C312 C 0.7120(6) 2.1815(6) 0.1742(4) 0.052(3) Uiso 1 d U . .
C313 C 0.7159(7) 2.1848(7) 0.2120(4) 0.056(3) Uiso 1 d U . .
C314 C 0.7099(6) 2.2446(6) 0.2373(4) 0.051(3) Uiso 1 d U . .
C315 C 0.7002(7) 2.3028(7) 0.2248(4) 0.055(3) Uiso 1 d U . .
C316 C 0.6973(6) 2.2996(6) 0.1868(3) 0.048(3) Uiso 1 d U . .
C317 C 0.7020(7) 2.2388(7) 0.1611(4) 0.059(3) Uiso 1 d U . .
C318 C 0.7179(7) 2.2466(7) 0.2789(4) 0.057(3) Uiso 1 d U . .
C319 C 0.6895(7) 2.3627(7) 0.1736(4) 0.057(3) Uiso 1 d U . .
C321 C 0.8742(7) 2.2859(7) 0.3521(4) 0.054(3) Uiso 1 d U . .
C322 C 0.9465(7) 2.3034(7) 0.3492(4) 0.057(3) Uiso 1 d U . .
C323 C 0.9884(7) 2.2539(7) 0.3431(4) 0.058(3) Uiso 1 d U . .
C324 C 1.0533(7) 2.2718(7) 0.3393(4) 0.058(3) Uiso 1 d U . .
C325 C 1.0778(7) 2.3389(7) 0.3431(4) 0.056(3) Uiso 1 d U . .
C326 C 1.0356(7) 2.3875(7) 0.3493(4) 0.056(3) Uiso 1 d U . .
C327 C 0.9717(7) 2.3714(7) 0.3534(4) 0.060(4) Uiso 1 d U . .
C328 C 1.0982(7) 2.2169(7) 0.3291(4) 0.060(4) Uiso 1 d U . .
C329 C 1.0596(7) 2.4603(7) 0.3523(4) 0.058(3) Uiso 1 d U . .
C331 C 1.0358(6) 2.4209(6) 0.1469(4) 0.049(3) Uiso 1 d U . .
C332 C 0.9983(6) 2.4576(6) 0.1727(3) 0.049(3) Uiso 1 d U . .
C333 C 0.9289(6) 2.4592(6) 0.1591(4) 0.052(3) Uiso 1 d U . .
C334 C 0.8939(6) 2.4919(6) 0.1855(3) 0.049(3) Uiso 1 d U . .
C335 C 0.9296(6) 2.5220(6) 0.2247(4) 0.051(3) Uiso 1 d U . .
C336 C 0.9981(6) 2.5184(6) 0.2370(4) 0.049(3) Uiso 1 d U . .
C337 C 1.0349(6) 2.4890(7) 0.2113(4) 0.053(3) Uiso 1 d U . .
C338 C 0.8171(7) 2.4924(7) 0.1729(4) 0.053(3) Uiso 1 d U . .
C339 C 1.0359(7) 2.5454(6) 0.2792(4) 0.052(3) Uiso 1 d U . .
C11 C 0.6213(5) 1.9215(6) 0.1325(3) 0.073(4) Uiso 1 d GU . .
C12 C 0.5788(6) 1.8599(6) 0.1156(3) 0.096(5) Uiso 1 d GU . .
C13 C 0.5376(6) 1.8355(5) 0.1352(4) 0.121(7) Uiso 1 d GU . .
C14 C 0.5388(6) 1.8727(7) 0.1718(4) 0.123(7) Uiso 1 d GU . .
C15 C 0.5812(7) 1.9343(7) 0.1887(3) 0.108(6) Uiso 1 d GU . .
C16 C 0.6225(6) 1.9587(5) 0.1691(3) 0.088(5) Uiso 1 d GU . .
C17 C 0.448(3) 1.788(3) 0.1709(15) 0.30(2) Uiso 1 d U . .
C21 C 0.6170(5) 1.9830(6) 0.0200(3) 0.072(4) Uiso 1 d GU . .
C22 C 0.5828(6) 1.9221(5) -0.0057(3) 0.094(5) Uiso 1 d GU . .
C23 C 0.5468(6) 1.9202(5) -0.0427(3) 0.106(6) Uiso 1 d GU . .
C24 C 0.5451(6) 1.9792(7) -0.0540(3) 0.103(6) Uiso 1 d GU . .
C25 C 0.5792(7) 2.0402(6) -0.0283(4) 0.132(7) Uiso 1 d GU . .
C26 C 0.6152(6) 2.0421(5) 0.0087(3) 0.097(5) Uiso 1 d GU . .
C27 C 0.4664(15) 1.9202(15) -0.1157(9) 0.164(10) Uiso 1 d U . .
C31 C 0.8146(6) 1.8505(5) 0.1136(3) 0.074(4) Uiso 1 d GU . .
C32 C 0.8785(5) 1.8333(6) 0.1116(3) 0.097(5) Uiso 1 d GU . .
C33 C 0.9037(5) 1.7828(7) 0.1270(4) 0.129(7) Uiso 1 d GU . .
C34 C 0.8650(7) 1.7494(6) 0.1446(4) 0.109(6) Uiso 1 d GU . .
C35 C 0.8011(6) 1.7666(6) 0.1467(3) 0.096(5) Uiso 1 d GU . .
C36 C 0.7759(5) 1.8171(6) 0.1312(3) 0.080(4) Uiso 1 d GU . .
C37 C 0.8656(15) 1.6744(15) 0.1861(8) 0.163(10) Uiso 1 d U . .
C41 C 0.7816(6) 1.9524(6) 0.0117(3) 0.073(4) Uiso 1 d GU . .
C42 C 0.7483(6) 1.8951(5) -0.0176(3) 0.087(5) Uiso 1 d GU . .
C43 C 0.7507(6) 1.8901(6) -0.0549(3) 0.095(5) Uiso 1 d GU . .
C44 C 0.7863(7) 1.9423(7) -0.0628(3) 0.118(7) Uiso 1 d GU . .
C45 C 0.8196(7) 1.9996(6) -0.0335(4) 0.132(7) Uiso 1 d GU . .
C46 C 0.8173(6) 2.0047(5) 0.0037(3) 0.111(6) Uiso 1 d GU . .
C47 C 0.7804(15) 1.8773(16) -0.1270(9) 0.167(10) Uiso 1 d U . .
C51 C 0.7857(16) 2.1520(11) 0.4165(8) 0.079(8) Uiso 0.58(3) d PGU A 1
C52 C 0.8141(16) 2.1004(15) 0.3969(7) 0.118(11) Uiso 0.58(3) d PGU A 1
C53 C 0.8185(18) 2.0410(13) 0.4077(8) 0.143(13) Uiso 0.58(3) d PGU A 1
C54 C 0.794(2) 2.0332(12) 0.4382(9) 0.140(13) Uiso 0.58(3) d PGDU A 1
C55 C 0.766(2) 2.0848(15) 0.4578(7) 0.136(12) Uiso 0.58(3) d PGU A 1
C56 C 0.7617(17) 2.1442(13) 0.4470(8) 0.124(11) Uiso 0.58(3) d PGU A 1
O5 O 0.798(3) 1.9772(19) 0.4536(12) 0.209(15) Uiso 0.58(3) d PGU A 1
C57A C 0.819(7) 1.922(3) 0.430(3) 0.22(3) Uiso 0.192(10) d PGDU A 1
C57B C 0.744(5) 1.953(6) 0.467(4) 0.22(3) Uiso 0.192(10) d PGU A 1
C57C C 0.854(5) 2.012(7) 0.486(3) 0.22(3) Uiso 0.192(10) d PGU . 1
C51' C 0.760(2) 2.1462(16) 0.4122(10) 0.091(11) Uiso 0.42(3) d PGU A 2
C52' C 0.784(2) 2.0895(19) 0.3946(9) 0.106(12) Uiso 0.42(3) d PGU A 2
C53' C 0.777(2) 2.0304(16) 0.4055(10) 0.154(16) Uiso 0.42(3) d PGDU A 2
C54' C 0.745(2) 2.0281(14) 0.4339(9) 0.152(16) Uiso 0.42(3) d PGDU A 2
C55' C 0.720(2) 2.0849(17) 0.4514(9) 0.122(14) Uiso 0.42(3) d PGDU A 2
C56' C 0.728(2) 2.1439(15) 0.4406(10) 0.116(13) Uiso 0.42(3) d PGU A 2
O5' O 0.738(3) 1.9683(19) 0.4452(14) 0.23(2) Uiso 0.42(3) d PGDU A 2
C57D C 0.669(4) 1.936(5) 0.430(4) 0.22(3) Uiso 0.141(10) d PGDU A 2
C57E C 0.756(9) 1.984(3) 0.4857(14) 0.22(3) Uiso 0.141(10) d PGDU A 2
C57F C 0.782(8) 1.925(4) 0.431(4) 0.22(3) Uiso 0.141(10) d PGDU A 2
C61 C 0.8095(13) 2.3885(11) 0.4427(6) 0.081(9) Uiso 0.531(16) d PGU B 1
C62 C 0.7796(10) 2.4115(11) 0.4722(7) 0.089(9) Uiso 0.531(16) d PGU B 1
C63 C 0.8083(13) 2.4719(12) 0.5001(6) 0.086(9) Uiso 0.531(16) d PGU B 1
C64 C 0.8669(13) 2.5091(10) 0.4986(7) 0.114(11) Uiso 0.531(16) d PGU B 1
C65 C 0.8967(11) 2.4861(13) 0.4692(8) 0.123(12) Uiso 0.531(16) d PGU B 1
C66 C 0.8680(13) 2.4258(14) 0.4412(7) 0.108(11) Uiso 0.531(16) d PGU B 1
O6 O 0.900(2) 2.5747(19) 0.5252(12) 0.161(12) Uiso 0.531(16) d PU B 1
C67 C 0.944(3) 2.581(3) 0.554(2) 0.165(19) Uiso 0.531(16) d PU B 1
C61' C 0.7925(16) 2.3831(13) 0.4470(7) 0.086(11) Uiso 0.469(16) d PGU B 2
C62' C 0.7487(11) 2.4305(17) 0.4528(9) 0.119(13) Uiso 0.469(16) d PGU B 2
C63' C 0.7722(16) 2.4910(15) 0.4814(10) 0.126(13) Uiso 0.469(16) d PGU B 2
C64' C 0.8395(18) 2.5041(12) 0.5042(8) 0.113(12) Uiso 0.469(16) d PGU B 2
C65' C 0.8834(12) 2.4566(16) 0.4984(8) 0.122(12) Uiso 0.469(16) d PGU B 2
C66' C 0.8598(14) 2.3961(14) 0.4699(9) 0.102(11) Uiso 0.469(16) d PGU B 2
O6' O 0.858(2) 2.569(2) 0.5349(15) 0.164(13) Uiso 0.469(16) d PU B 2
C67' C 0.894(5) 2.576(4) 0.557(2) 0.16(2) Uiso 0.469(16) d PU B 2
C71 C 0.6223(7) 2.1127(6) 0.3375(4) 0.088(5) Uiso 1 d GU . .
C72 C 0.6412(7) 2.0597(9) 0.3131(4) 0.117(7) Uiso 1 d GU . .
C73 C 0.6112(10) 1.9938(7) 0.3070(5) 0.159(9) Uiso 1 d GU . .
C74 C 0.5623(10) 1.9810(7) 0.3254(6) 0.218(13) Uiso 1 d GDU . .
C75 C 0.5434(8) 2.0340(10) 0.3499(6) 0.187(11) Uiso 1 d GU . .
C76 C 0.5734(8) 2.0999(8) 0.3559(4) 0.124(7) Uiso 1 d GU . .
O7 O 0.5305(13) 1.9112(9) 0.3177(8) 0.293(13) Uiso 1 d GU . .
C77A C 0.4599(17) 1.910(3) 0.316(3) 0.32(3) Uiso 0.33 d PGDU . .
C77B C 0.564(4) 1.885(3) 0.3477(19) 0.32(3) Uiso 0.33 d PGDU . .
C77C C 0.537(5) 1.872(2) 0.2823(17) 0.32(3) Uiso 0.33 d PGDU . .
C81 C 0.6013(14) 2.3417(13) 0.3660(9) 0.093(11) Uiso 0.528(19) d PGU C 1
C82 C 0.5405(16) 2.3392(15) 0.3385(7) 0.134(13) Uiso 0.528(19) d PGU C 1
C83 C 0.4983(13) 2.3880(18) 0.3453(9) 0.154(14) Uiso 0.528(19) d PGU C 1
C84 C 0.5170(15) 2.4391(15) 0.3795(11) 0.139(12) Uiso 0.528(19) d PGU C 1
C85 C 0.5778(17) 2.4415(14) 0.4069(7) 0.127(12) Uiso 0.528(19) d PGU C 1
C86 C 0.6200(13) 2.3928(16) 0.4002(7) 0.110(11) Uiso 0.528(19) d PGU C 1
O8 O 0.466(2) 2.485(2) 0.3846(14) 0.199(14) Uiso 0.528(19) d PU C 1
C87 C 0.496(3) 2.547(3) 0.4141(18) 0.18(2) Uiso 0.528(19) d PU C 1
C81' C 0.5968(14) 2.3433(14) 0.3589(10) 0.094(12) Uiso 0.472(19) d PGU . 2
C82' C 0.5796(17) 2.3733(17) 0.3293(8) 0.119(13) Uiso 0.472(19) d PGU . 2
C83' C 0.5418(18) 2.4265(17) 0.3325(7) 0.152(16) Uiso 0.472(19) d PGDU . 2
C84' C 0.5210(15) 2.4497(14) 0.3654(8) 0.152(14) Uiso 0.472(19) d PGDU . 2
C85' C 0.5382(19) 2.4198(16) 0.3951(8) 0.152(15) Uiso 0.472(19) d PGDU . 2
C86' C 0.5761(19) 2.3666(16) 0.3919(9) 0.125(13) Uiso 0.472(19) d PGU . 2
O8' O 0.481(2) 2.5056(18) 0.3685(12) 0.198(15) Uiso 0.472(19) d PGDU . 2
C87A C 0.517(5) 2.561(3) 0.361(4) 0.21(2) Uiso 0.157(6) d PGDU . 2
C87B C 0.472(7) 2.526(6) 0.4058(19) 0.21(2) Uiso 0.157(6) d PGDU . 2
C87C C 0.416(3) 2.485(4) 0.341(3) 0.21(2) Uiso 0.157(6) d PGDU . 2
C91 C 1.0508(5) 2.4040(5) 0.0191(2) 0.057(3) Uiso 1 d GU . .
C92 C 0.9817(4) 2.4093(5) 0.0068(3) 0.074(4) Uiso 1 d GU . .
C93 C 0.9531(4) 2.4116(6) -0.0304(3) 0.086(5) Uiso 1 d GU . .
C94 C 0.9937(5) 2.4086(6) -0.0555(2) 0.086(5) Uiso 1 d GU . .
C95 C 1.0628(5) 2.4034(6) -0.0432(3) 0.089(5) Uiso 1 d GU . .
C96 C 1.0914(4) 2.4011(6) -0.0060(3) 0.082(5) Uiso 1 d GU . .
C97 C 0.9992(13) 2.4112(13) -0.1176(8) 0.146(9) Uiso 1 d U . .
C101 C 1.2195(6) 2.4995(6) 0.1348(3) 0.080(4) Uiso 1 d GU . .
C102 C 1.2005(7) 2.5635(8) 0.1390(4) 0.125(7) Uiso 1 d GU . .
C103 C 1.2471(10) 2.6199(6) 0.1621(5) 0.171(10) Uiso 1 d GU . .
C104 C 1.3127(9) 2.6123(7) 0.1811(5) 0.170(10) Uiso 1 d GDU . .
C105 C 1.3317(6) 2.5484(9) 0.1769(4) 0.153(9) Uiso 1 d GU . .
C106 C 1.2852(7) 2.4920(6) 0.1538(4) 0.099(6) Uiso 1 d GU . .
O10 O 1.3591(14) 2.6764(13) 0.2034(8) 0.270(12) Uiso 1 d GU . .
C10A C 1.387(4) 2.701(3) 0.1775(14) 0.28(3) Uiso 0.33 d PGDU . .
C10B C 1.413(3) 2.669(6) 0.234(2) 0.28(3) Uiso 0.33 d PGU . .
C10C C 1.318(5) 2.723(4) 0.218(3) 0.28(3) Uiso 0.33 d PGU . .
C111 C 1.0676(5) 2.2109(5) 0.0152(3) 0.067(4) Uiso 1 d GU . .
C112 C 1.0676(6) 2.1452(6) 0.0181(3) 0.106(6) Uiso 1 d GU . .
C113 C 1.0361(7) 2.0912(5) -0.0137(4) 0.130(7) Uiso 1 d GU . .
C114 C 1.0046(7) 2.1029(6) -0.0484(3) 0.111(6) Uiso 1 d GU . .
C115 C 1.0046(6) 2.1685(7) -0.0513(3) 0.101(6) Uiso 1 d GU . .
C116 C 1.0361(6) 2.2226(5) -0.0195(3) 0.087(5) Uiso 1 d GU . .
C117 C 0.9714(15) 1.9837(16) -0.0795(9) 0.172(11) Uiso 1 d U . .
C121 C 1.2736(4) 2.3005(6) 0.1086(3) 0.066(4) Uiso 1 d GU . .
C122 C 1.3013(6) 2.2977(6) 0.1458(3) 0.089(5) Uiso 1 d GU . .
C123 C 1.3692(6) 2.2881(7) 0.1578(3) 0.112(6) Uiso 1 d GU . .
C124 C 1.4095(4) 2.2813(7) 0.1325(4) 0.110(6) Uiso 1 d GU . .
C125 C 1.3818(6) 2.2841(7) 0.0952(3) 0.110(6) Uiso 1 d GU . .
C126 C 1.3139(6) 2.2937(6) 0.0833(2) 0.086(5) Uiso 1 d GU . .
C127 C 1.5042(17) 2.2584(18) 0.1764(10) 0.198(13) Uiso 1 d U . .
C131 C 0.6855(6) 2.5412(6) 0.0713(3) 0.082(5) Uiso 1 d GU . .
C132 C 0.7383(6) 2.5906(6) 0.0742(3) 0.098(5) Uiso 1 d GU . .
C133 C 0.7500(6) 2.6027(6) 0.0414(4) 0.132(7) Uiso 1 d GU . .
C134 C 0.7089(7) 2.5653(7) 0.0056(3) 0.107(6) Uiso 1 d GU . .
C135 C 0.6561(7) 2.5159(7) 0.0026(3) 0.106(6) Uiso 1 d GU . .
C136 C 0.6443(6) 2.5038(6) 0.0355(4) 0.112(6) Uiso 1 d GU . .
C137 C 0.6893(13) 2.5386(13) -0.0611(8) 0.139(8) Uiso 1 d U . .
C141 C 0.6844(6) 2.6523(5) 0.1962(3) 0.077(4) Uiso 1 d GU . .
C142 C 0.6417(6) 2.6986(7) 0.1872(3) 0.109(6) Uiso 1 d GU . .
C143 C 0.6385(7) 2.7550(6) 0.2157(4) 0.128(7) Uiso 1 d GU . .
C144 C 0.6780(8) 2.7650(6) 0.2531(4) 0.121(7) Uiso 1 d GU . .
C145 C 0.7207(7) 2.7187(7) 0.2620(3) 0.107(6) Uiso 1 d GU . .
C146 C 0.7239(6) 2.6623(6) 0.2336(4) 0.095(5) Uiso 1 d GU . .
C147 C 0.7148(18) 2.8406(18) 0.3210(11) 0.205(13) Uiso 1 d U . .
C151 C 0.5374(5) 2.3755(5) 0.0746(3) 0.064(4) Uiso 1 d GU . .
C152 C 0.4849(6) 2.3963(4) 0.0504(3) 0.091(5) Uiso 1 d GU . .
C153 C 0.4428(5) 2.3499(6) 0.0176(3) 0.108(6) Uiso 1 d GU . .
C154 C 0.4531(6) 2.2828(6) 0.0090(3) 0.095(5) Uiso 1 d GU . .
C155 C 0.5056(6) 2.2621(4) 0.0332(3) 0.090(5) Uiso 1 d GU . .
C156 C 0.5477(5) 2.3084(5) 0.0660(3) 0.084(5) Uiso 1 d GU . .
C157 C 0.3478(14) 2.2465(13) -0.0410(8) 0.146(9) Uiso 1 d U . .
C161 C 0.5449(9) 2.4920(10) 0.1999(5) 0.066(6) Uiso 0.67(2) d PGU D 1
C162 C 0.4891(10) 2.4473(9) 0.1983(5) 0.108(9) Uiso 0.67(2) d PGU D 1
C163 C 0.4563(9) 2.4607(11) 0.2272(6) 0.109(9) Uiso 0.67(2) d PGU D 1
C164 C 0.4795(10) 2.5188(12) 0.2576(5) 0.106(9) Uiso 0.67(2) d PGU D 1
C165 C 0.5353(11) 2.5635(10) 0.2591(5) 0.120(10) Uiso 0.67(2) d PGU D 1
C166 C 0.5680(8) 2.5501(10) 0.2302(6) 0.098(8) Uiso 0.67(2) d PGU D 1
O16 O 0.4384(17) 2.5249(19) 0.2841(10) 0.184(12) Uiso 0.67(2) d PU D 1
C167 C 0.478(4) 2.588(4) 0.316(2) 0.24(2) Uiso 0.67(2) d PU D 1
C16A C 0.541(2) 2.518(2) 0.1945(11) 0.077(12) Uiso 0.33(2) d PGU . 2
C16B C 0.493(2) 2.470(2) 0.1986(12) 0.104(14) Uiso 0.33(2) d PGU . 2
C16C C 0.456(2) 2.489(3) 0.2249(15) 0.121(15) Uiso 0.33(2) d PGU . 2
C16D C 0.466(2) 2.556(3) 0.2472(13) 0.146(16) Uiso 0.33(2) d PGU . 2
C16E C 0.514(3) 2.603(2) 0.2432(14) 0.130(17) Uiso 0.33(2) d PGU . 2
C16F C 0.551(2) 2.584(2) 0.2169(14) 0.123(17) Uiso 0.33(2) d PGU . 2
O16' O 0.440(4) 2.573(5) 0.286(2) 0.198(19) Uiso 0.33(2) d PU . 2
C16G C 0.494(6) 2.646(6) 0.307(3) 0.20(3) Uiso 0.33(2) d PU . 2
C171 C 1.3189(6) 2.1054(7) 0.2683(4) 0.079(4) Uiso 1 d GU . .
C172 C 1.3074(7) 2.1260(9) 0.2350(4) 0.173(10) Uiso 1 d GU . .
C173 C 1.3617(10) 2.1389(10) 0.2203(4) 0.215(13) Uiso 1 d GU . .
C174 C 1.4276(8) 2.1311(8) 0.2388(5) 0.129(7) Uiso 1 d GU . .
C175 C 1.4390(5) 2.1105(8) 0.2721(5) 0.121(7) Uiso 1 d GU . .
C176 C 1.3847(7) 2.0976(7) 0.2868(3) 0.117(7) Uiso 1 d GU . .
C177 C 1.5490(14) 2.1390(14) 0.2400(8) 0.149(9) Uiso 1 d U . .
C181 C 1.1598(6) 1.9402(5) 0.2775(4) 0.079(4) Uiso 1 d GU . .
C182 C 1.1353(7) 1.9147(7) 0.3035(3) 0.115(6) Uiso 1 d GU . .
C183 C 1.1132(8) 1.8460(8) 0.2951(4) 0.143(8) Uiso 1 d GU . .
C184 C 1.1156(8) 1.8027(5) 0.2607(5) 0.131(7) Uiso 1 d GU . .
C185 C 1.1401(8) 1.8281(7) 0.2348(4) 0.153(9) Uiso 1 d GU . .
C186 C 1.1622(7) 1.8968(8) 0.2432(4) 0.122(7) Uiso 1 d GU . .
C187 C 1.0802(17) 1.6917(17) 0.2174(10) 0.190(12) Uiso 1 d U . .
C191 C 1.3354(6) 2.1800(7) 0.3785(4) 0.084(5) Uiso 1 d GU . .
C192 C 1.3786(8) 2.1369(6) 0.3915(4) 0.126(7) Uiso 1 d GU . .
C193 C 1.4472(7) 2.1611(7) 0.4106(5) 0.157(9) Uiso 1 d GDU . .
C194 C 1.4725(6) 2.2285(8) 0.4168(5) 0.196(12) Uiso 1 d GDU . .
C195 C 1.4293(8) 2.2716(6) 0.4038(5) 0.187(11) Uiso 1 d GDU . .
C196 C 1.3608(7) 2.2473(7) 0.3846(4) 0.139(8) Uiso 1 d GU . .
O19 O 1.5446(10) 2.2561(12) 0.4398(7) 0.287(13) Uiso 1 d GDU . .
C19A C 1.545(2) 2.316(3) 0.4681(19) 0.32(3) Uiso 0.33 d PGDU . .
C19B C 1.5837(19) 2.271(5) 0.4155(13) 0.32(3) Uiso 0.33 d PGDU . .
C19C C 1.574(2) 2.208(3) 0.458(2) 0.32(3) Uiso 0.33 d PGDU . .
C201 C 1.1336(6) 2.0600(6) 0.3831(3) 0.079(4) Uiso 1 d GU . .
C202 C 1.0686(6) 2.0749(6) 0.3844(4) 0.099(5) Uiso 1 d GU . .
C203 C 1.0360(6) 2.0507(8) 0.4079(4) 0.139(8) Uiso 1 d GU . .
C204 C 1.0684(8) 2.0116(8) 0.4302(4) 0.132(7) Uiso 1 d GU . .
C205 C 1.1334(8) 1.9968(7) 0.4289(4) 0.119(7) Uiso 1 d GU . .
C206 C 1.1660(5) 2.0210(7) 0.4054(4) 0.114(6) Uiso 1 d GU . .
C207 C 1.061(2) 1.943(2) 0.4715(12) 0.239(16) Uiso 1 d U . .
C211 C 1.0711(14) 2.6711(13) 0.4443(6) 0.063(12) Uiso 0.455(16) d PGU E 1
C212 C 1.0481(15) 2.7319(14) 0.4421(7) 0.094(11) Uiso 0.455(16) d PGU E 1
C213 C 1.0223(15) 2.7679(12) 0.4708(9) 0.121(13) Uiso 0.455(16) d PGU E 1
C214 C 1.0195(15) 2.7432(14) 0.5017(8) 0.104(12) Uiso 0.455(16) d PGU E 1
C215 C 1.0426(15) 2.6824(15) 0.5038(7) 0.100(11) Uiso 0.455(16) d PGU E 1
C216 C 1.0684(13) 2.6463(11) 0.4752(8) 0.078(9) Uiso 0.455(16) d PGU E 1
O21 O 1.0029(18) 2.7892(18) 0.5325(9) 0.109(9) Uiso 0.455(16) d PU E 1
C217 C 1.029(3) 2.790(3) 0.5698(14) 0.108(14) Uiso 0.455(16) d PU E 1
C21A C 1.0677(12) 2.6678(11) 0.4437(5) 0.061(10) Uiso 0.545(16) d PGU E 2
C21B C 1.1008(9) 2.7303(11) 0.4680(7) 0.092(9) Uiso 0.545(16) d PGU E 2
C21C C 1.0750(12) 2.7629(9) 0.4975(6) 0.100(10) Uiso 0.545(16) d PGU E 2
C21D C 1.0160(13) 2.7330(13) 0.5028(6) 0.106(11) Uiso 0.545(16) d PGU E 2
C21E C 0.9829(10) 2.6704(13) 0.4786(8) 0.112(11) Uiso 0.545(16) d PGU E 2
C21F C 1.0087(11) 2.6378(9) 0.4490(6) 0.099(10) Uiso 0.545(16) d PGU E 2
O21' O 0.9746(18) 2.7558(18) 0.5296(10) 0.141(10) Uiso 0.545(16) d PU E 2
C21G C 0.997(3) 2.748(3) 0.5618(19) 0.17(2) Uiso 0.545(16) d PU E 2
C221 C 1.2513(6) 2.5584(7) 0.4200(4) 0.081(4) Uiso 1 d GU . .
C222 C 1.2549(7) 2.4900(6) 0.4074(3) 0.110(6) Uiso 1 d GU . .
C223 C 1.3090(9) 2.4628(6) 0.4260(5) 0.145(8) Uiso 1 d GU . .
C224 C 1.3595(7) 2.5040(9) 0.4573(5) 0.163(9) Uiso 1 d GU . .
C225 C 1.3559(7) 2.5724(9) 0.4700(4) 0.138(8) Uiso 1 d GU . .
C226 C 1.3018(8) 2.5996(5) 0.4513(4) 0.111(6) Uiso 1 d GU . .
C227 C 1.412(3) 2.412(3) 0.4653(15) 0.29(2) Uiso 1 d U . .
C231 C 1.0245(6) 2.7363(6) 0.3437(4) 0.081(4) Uiso 1 d GU . .
C232 C 1.0373(6) 2.8023(7) 0.3669(3) 0.120(7) Uiso 1 d GU . .
C233 C 0.9928(8) 2.8475(5) 0.3586(4) 0.135(8) Uiso 1 d GU . .
C234 C 0.9354(7) 2.8268(7) 0.3271(4) 0.124(7) Uiso 1 d GU . .
C235 C 0.9226(6) 2.7608(8) 0.3039(3) 0.113(6) Uiso 1 d GU . .
C236 C 0.9671(7) 2.7155(5) 0.3122(3) 0.106(6) Uiso 1 d GU . .
C237 C 0.9046(16) 2.9425(17) 0.3415(9) 0.182(11) Uiso 1 d U . .
C241 C 1.2455(6) 2.6862(7) 0.3454(4) 0.092(5) Uiso 1 d GU . .
C242 C 1.2494(8) 2.7117(8) 0.3150(4) 0.134(8) Uiso 1 d GU . .
C243 C 1.3129(10) 2.7336(9) 0.3112(5) 0.157(9) Uiso 1 d GU . .
C244 C 1.3726(7) 2.7300(9) 0.3378(6) 0.180(11) Uiso 1 d GDU . .
C245 C 1.3687(6) 2.7045(9) 0.3683(5) 0.159(9) Uiso 1 d GU . .
C246 C 1.3052(8) 2.6826(7) 0.3721(4) 0.113(6) Uiso 1 d GU . .
O24 O 1.4380(15) 2.7530(16) 0.3312(9) 0.291(13) Uiso 1 d GU . .
C24A C 1.424(3) 2.786(5) 0.302(2) 0.31(3) Uiso 0.33 d PGDU . .
C24B C 1.483(6) 2.706(5) 0.323(3) 0.31(3) Uiso 0.33 d PGU . .
C24C C 1.469(6) 2.801(4) 0.3669(16) 0.31(3) Uiso 0.33 d PGU . .
N201 N 0.7801(7) 1.9530(7) 0.1841(4) 0.080(4) Uiso 1 d U . .
N205 N 0.9507(6) 2.2880(6) 0.0367(4) 0.069(3) Uiso 1 d U . .
N207 N 0.6841(6) 2.3799(6) 0.0650(4) 0.071(3) Uiso 1 d U . .
N209 N 1.2875(12) 2.2497(11) 0.3048(6) 0.055(6) Uiso 0.50 d PU . .
N210 N 1.0287(9) 2.0067(9) 0.2909(5) 0.114(5) Uiso 1 d U . .
N211 N 0.9449(8) 2.6260(8) 0.3664(4) 0.100(5) Uiso 1 d U . .
C501 C 0.7753(11) 1.9348(11) 0.2092(6) 0.111(6) Uiso 1 d U . .
C502 C 0.7644(16) 1.9020(16) 0.2417(9) 0.177(11) Uiso 1 d U . .
N204 N 0.7409(7) 2.4241(7) 0.3677(4) 0.087(4) Uiso 1 d GU . .
C507 C 0.7127(12) 2.4644(10) 0.3592(7) 0.130(14) Uiso 0.50 d PGU F 1
C508 C 0.671(3) 2.540(2) 0.3483(17) 0.31(5) Uiso 0.50 d PG F 1
C50A C 0.7487(11) 2.4794(8) 0.3831(5) 0.105(11) Uiso 0.50 d PGU F 2
C50B C 0.763(3) 2.5592(9) 0.4043(13) 0.20(2) Uiso 0.50 d PGU F 2
C509 C 0.9049(11) 2.2555(11) 0.0160(6) 0.104(6) Uiso 1 d U . .
C510 C 0.8453(16) 2.2078(16) -0.0153(9) 0.171(11) Uiso 1 d U . .
C513 C 0.6725(11) 2.3422(12) 0.0368(7) 0.119(7) Uiso 1 d U . .
C514 C 0.6545(18) 2.2884(18) -0.0011(10) 0.202(13) Uiso 1 d U . .
C517 C 1.316(3) 2.266(3) 0.2944(15) 0.138(16) Uiso 0.50 d PU . .
C518 C 1.374(5) 2.302(5) 0.279(3) 0.27(4) Uiso 0.50 d PU . .
C519 C 0.9945(15) 1.9642(16) 0.2668(9) 0.152(9) Uiso 1 d U . .
C520 C 0.948(2) 1.900(2) 0.2302(13) 0.259(18) Uiso 1 d U . .
C521 C 0.8968(15) 2.6513(14) 0.3657(8) 0.146(9) Uiso 1 d U . .
C522 C 0.8386(19) 2.6931(19) 0.3685(10) 0.209(14) Uiso 1 d U . .
N212 N 1.2396(10) 2.5297(10) 0.3259(5) 0.125(6) Uiso 1 d GU . .
C523 C 1.279(2) 2.492(2) 0.3206(13) 0.32(2) Uiso 1 d GU . .
C524 C 1.322(2) 2.432(2) 0.3245(16) 0.34(2) Uiso 1 d GU . .
N1S N 0.8187(16) 2.0600(15) 0.2960(9) 0.215(11) Uiso 1 d U . .
C1S C 0.8542(16) 2.0844(16) 0.2778(9) 0.170(11) Uiso 1 d U . .
C2S C 0.8807(13) 2.1167(13) 0.2559(7) 0.139(8) Uiso 1 d U . .
N2S N 1.121(3) 2.351(3) 0.2514(18) 0.19(2) Uiso 0.50 d PU G 1
C3S C 1.163(4) 2.356(4) 0.257(2) 0.19(3) Uiso 0.50 d PU G 1
C4S C 1.222(3) 2.363(3) 0.2372(17) 0.159(19) Uiso 0.50 d PU G 1
N6S N 1.243(2) 2.535(2) 0.2440(11) 0.139(13) Uiso 0.50 d PU H 2
C11S C 1.244(3) 2.457(3) 0.2228(16) 0.147(17) Uiso 0.50 d PU H 2
C12S C 1.247(3) 2.398(3) 0.2200(16) 0.147(17) Uiso 0.50 d PU H 2
N3S N 0.7867(18) 2.3933(18) -0.0136(11) 0.241(14) Uiso 1 d U . .
C5S C 0.8114(18) 2.4158(18) 0.0182(12) 0.184(12) Uiso 1 d U . .
C6S C 0.8384(12) 2.4426(12) 0.0558(8) 0.130(8) Uiso 1 d U . .
N4S N 0.8447(16) 2.2731(15) 0.1169(10) 0.208(11) Uiso 1 d U . .
C7S C 0.805(2) 2.247(2) 0.0839(14) 0.201(14) Uiso 1 d U . .
C8S C 0.770(2) 2.208(2) 0.0558(13) 0.237(18) Uiso 1 d U . .
N5S N 0.8432(16) 2.4543(16) 0.2903(9) 0.097(9) Uiso 0.50 d PU . .
C9S C 0.807(2) 2.500(2) 0.2919(13) 0.119(13) Uiso 0.50 d PU . .
C10S C 0.775(2) 2.541(2) 0.2883(12) 0.115(13) Uiso 0.50 d PU . .
N10S N 0.491(3) 2.643(3) 0.0847(18) 0.22(2) Uiso 0.50 d P . .
C21S C 0.483(4) 1.603(4) 0.103(3) 0.22(3) Uiso 0.50 d P . .
C22S C 1.462(5) 2.589(5) 0.125(3) 0.24(4) Uiso 0.50 d P . .
N7S N 0.6654(17) 2.118(2) -0.0910(10) 0.248(18) Uiso 0.70 d PGU . .
C13S C 0.651(3) 2.031(2) -0.112(2) 0.15(3) Uiso 0.30 d PGU I 1
C14S C 0.612(5) 2.034(3) -0.1452(19) 0.22(4) Uiso 0.30 d PGU I 1
C19S C 0.680(2) 2.172(3) -0.0766(10) 0.15(2) Uiso 0.40 d PGU I 2
C20S C 0.681(3) 2.215(2) -0.0916(16) 0.18(3) Uiso 0.40 d PGU I 2
N8S N 0.676(2) 2.717(2) 0.3988(12) 0.073(11) Uiso 0.30 d PU . .
C15S C 0.662(4) 2.710(4) 0.364(3) 0.14(2) Uiso 0.30 d PU . .
C16S C 0.672(5) 2.775(6) 0.405(3) 0.18(3) Uiso 0.30 d PU . .
N9S N 0.905(3) 2.292(6) 0.229(3) 0.29(4) Uiso 0.40 d PGU . .
C17S C 0.937(3) 2.307(5) 0.226(2) 0.19(3) Uiso 0.40 d PGU . .
C18S C 1.007(3) 2.319(4) 0.237(2) 0.16(2) Uiso 0.40 d PGU . .
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'
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
N3 Rh1 N1 92.4(5) . . ?
N3 Rh1 O103 175.9(4) . . ?
N1 Rh1 O103 89.7(4) . . ?
N3 Rh1 O101 89.4(4) . . ?
N1 Rh1 O101 174.0(4) . . ?
O103 Rh1 O101 88.1(4) . . ?
N3 Rh1 N201 97.9(5) . . ?
N1 Rh1 N201 96.3(5) . . ?
O103 Rh1 N201 85.4(4) . . ?
O101 Rh1 N201 89.1(4) . . ?
N3 Rh1 Rh2 88.4(3) . . ?
N1 Rh1 Rh2 87.4(3) . . ?
O103 Rh1 Rh2 88.2(2) . . ?
O101 Rh1 Rh2 86.9(2) . . ?
N201 Rh1 Rh2 172.5(4) . . ?
N2 Rh2 N4 89.7(5) . . ?
N2 Rh2 O102 177.5(4) . . ?
N4 Rh2 O102 90.7(4) . . ?
N2 Rh2 O104 91.3(4) . . ?
N4 Rh2 O104 176.5(4) . . ?
O102 Rh2 O104 88.2(3) . . ?
N2 Rh2 Rh1 89.3(3) . . ?
N4 Rh2 Rh1 88.9(3) . . ?
O102 Rh2 Rh1 88.3(2) . . ?
O104 Rh2 Rh1 87.7(2) . . ?
N5 Rh3 N7 89.0(5) . . ?
N5 Rh3 O105 176.4(4) . . ?
N7 Rh3 O105 91.4(4) . . ?
N5 Rh3 O107 91.5(4) . . ?
N7 Rh3 O107 177.0(4) . . ?
O105 Rh3 O107 88.0(3) . . ?
N5 Rh3 Rh4 88.7(3) . . ?
N7 Rh3 Rh4 89.4(3) . . ?
O105 Rh3 Rh4 87.8(3) . . ?
O107 Rh3 Rh4 87.6(3) . . ?
N6 Rh4 N8 92.7(5) . . ?
N6 Rh4 O108 89.5(5) . . ?
N8 Rh4 O108 175.0(5) . . ?
N6 Rh4 O106 174.4(4) . . ?
N8 Rh4 O106 89.3(4) . . ?
O108 Rh4 O106 88.1(4) . . ?
N6 Rh4 N204 95.3(5) . . ?
N8 Rh4 N204 96.7(5) . . ?
O108 Rh4 N204 87.5(5) . . ?
O106 Rh4 N204 89.7(4) . . ?
N6 Rh4 Rh3 87.6(4) . . ?
N8 Rh4 Rh3 87.9(4) . . ?
O108 Rh4 Rh3 87.7(3) . . ?
O106 Rh4 Rh3 87.2(3) . . ?
N204 Rh4 Rh3 174.5(3) . . ?
N9 Rh5 N11 88.7(4) . . ?
N9 Rh5 O109 174.4(4) . . ?
N11 Rh5 O109 90.7(4) . . ?
N9 Rh5 O111 91.9(4) . . ?
N11 Rh5 O111 174.8(4) . . ?
O109 Rh5 O111 88.2(3) . . ?
N9 Rh5 N205 99.5(4) . . ?
N11 Rh5 N205 95.1(5) . . ?
O109 Rh5 N205 86.1(4) . . ?
O111 Rh5 N205 90.0(4) . . ?
N9 Rh5 Rh6 88.3(3) . . ?
N11 Rh5 Rh6 87.6(3) . . ?
O109 Rh5 Rh6 86.2(2) . . ?
O111 Rh5 Rh6 87.3(2) . . ?
N205 Rh5 Rh6 171.9(3) . . ?
N10 Rh6 N12 92.5(4) . . ?
N10 Rh6 O110 175.4(4) . . ?
N12 Rh6 O110 90.5(4) . . ?
N10 Rh6 O112 88.4(4) . . ?
N12 Rh6 O112 176.1(4) . . ?
O110 Rh6 O112 88.4(3) . . ?
N10 Rh6 Rh5 88.0(3) . . ?
N12 Rh6 Rh5 88.5(3) . . ?
O110 Rh6 Rh5 88.5(2) . . ?
O112 Rh6 Rh5 87.7(2) . . ?
N15 Rh7 N13 91.9(4) . . ?
N15 Rh7 O113 88.9(4) . . ?
N13 Rh7 O113 175.0(4) . . ?
N15 Rh7 O115 174.6(4) . . ?
N13 Rh7 O115 90.4(4) . . ?
O113 Rh7 O115 88.4(3) . . ?
N15 Rh7 N207 94.4(4) . . ?
N13 Rh7 N207 97.2(4) . . ?
O113 Rh7 N207 87.6(4) . . ?
O115 Rh7 N207 90.3(4) . . ?
N15 Rh7 Rh8 87.7(3) . . ?
N13 Rh7 Rh8 88.4(3) . . ?
O113 Rh7 Rh8 86.8(2) . . ?
O115 Rh7 Rh8 87.5(2) . . ?
N207 Rh7 Rh8 174.0(3) . . ?
N14 Rh8 N16 92.9(4) . . ?
N14 Rh8 O114 177.1(4) . . ?
N16 Rh8 O114 87.6(4) . . ?
N14 Rh8 O116 90.3(4) . . ?
N16 Rh8 O116 175.4(4) . . ?
O114 Rh8 O116 89.0(3) . . ?
N14 Rh8 Rh7 88.8(3) . . ?
N16 Rh8 Rh7 88.9(3) . . ?
O114 Rh8 Rh7 88.4(2) . . ?
O116 Rh8 Rh7 88.0(3) . . ?
N17 Rh9 N19 89.6(4) . . ?
N17 Rh9 O119 90.6(4) . . ?
N19 Rh9 O119 175.0(4) . . ?
N17 Rh9 O117 175.0(4) . . ?
N19 Rh9 O117 91.9(4) . . ?
O119 Rh9 O117 87.5(3) . . ?
N17 Rh9 N209 94.6(6) . . ?
N19 Rh9 N209 100.2(7) . . ?
O119 Rh9 N209 84.8(6) . . ?
O117 Rh9 N209 89.9(6) . . ?
N17 Rh9 Rh10 88.0(3) . . ?
N19 Rh9 Rh10 87.5(3) . . ?
O119 Rh9 Rh10 87.5(3) . . ?
O117 Rh9 Rh10 87.2(3) . . ?
N209 Rh9 Rh10 171.9(6) . . ?
N18 Rh10 N20 91.8(5) . . ?
N18 Rh10 O118 175.5(4) . . ?
N20 Rh10 O118 89.6(4) . . ?
N18 Rh10 O120 89.8(4) . . ?
N20 Rh10 O120 175.7(4) . . ?
O118 Rh10 O120 88.5(3) . . ?
N18 Rh10 N210 95.5(6) . . ?
N20 Rh10 N210 101.5(6) . . ?
O118 Rh10 N210 88.4(5) . . ?
O120 Rh10 N210 82.4(5) . . ?
N18 Rh10 Rh9 88.0(3) . . ?
N20 Rh10 Rh9 88.8(3) . . ?
O118 Rh10 Rh9 87.8(3) . . ?
O120 Rh10 Rh9 87.2(3) . . ?
N210 Rh10 Rh9 169.0(4) . . ?
N21 Rh11 N23 91.4(5) . . ?
N21 Rh11 O123 90.3(4) . . ?
N23 Rh11 O123 174.6(4) . . ?
N21 Rh11 O121 176.1(4) . . ?
N23 Rh11 O121 89.8(4) . . ?
O123 Rh11 O121 88.2(3) . . ?
N21 Rh11 N211 95.5(5) . . ?
N23 Rh11 N211 92.6(5) . . ?
O123 Rh11 N211 92.3(5) . . ?
O121 Rh11 N211 88.2(5) . . ?
N21 Rh11 Rh12 88.3(3) . . ?
N23 Rh11 Rh12 88.1(3) . . ?
O123 Rh11 Rh12 86.8(2) . . ?
O121 Rh11 Rh12 88.0(2) . . ?
N211 Rh11 Rh12 176.1(4) . . ?
N24 Rh12 N22 91.9(5) . . ?
N24 Rh12 O124 174.6(4) . . ?
N22 Rh12 O124 90.4(4) . . ?
N24 Rh12 O122 89.7(4) . . ?
N22 Rh12 O122 174.5(4) . . ?
O124 Rh12 O122 87.7(3) . . ?
N24 Rh12 N212 95.0(6) . . ?
N22 Rh12 N212 99.5(6) . . ?
O124 Rh12 N212 89.4(5) . . ?
O122 Rh12 N212 85.6(5) . . ?
N24 Rh12 Rh11 87.9(3) . . ?
N22 Rh12 Rh11 87.9(3) . . ?
O124 Rh12 Rh11 87.3(3) . . ?
O122 Rh12 Rh11 86.8(2) . . ?
N212 Rh12 Rh11 171.9(5) . . ?
C401 N1 C11 116.8(12) . . ?
C401 N1 Rh1 118.5(10) . . ?
C11 N1 Rh1 124.7(8) . . ?
C401 N2 C21 119.3(12) . . ?
C401 N2 Rh2 119.7(10) . . ?
C21 N2 Rh2 120.6(8) . . ?
C402 N3 C31 117.6(12) . . ?
C402 N3 Rh1 119.2(10) . . ?
C31 N3 Rh1 121.5(8) . . ?
C402 N4 C41 120.1(12) . . ?
C402 N4 Rh2 119.8(10) . . ?
C41 N4 Rh2 118.8(8) . . ?
C403 N5 C51 117.7(15) . . ?
C403 N5 C51' 121.3(18) . . ?
C51 N5 C51' 20.1(18) . . ?
C403 N5 Rh3 120.7(10) . . ?
C51 N5 Rh3 121.5(13) . . ?
C51' N5 Rh3 115.4(16) . . ?
C403 N6 C61' 111.0(16) . . ?
C403 N6 C61 117.1(15) . . ?
C61' N6 C61 17.2(16) . . ?
C403 N6 Rh4 121.2(11) . . ?
C61' N6 Rh4 127.8(14) . . ?
C61 N6 Rh4 119.6(12) . . ?
C404 N7 C71 120.0(13) . . ?
C404 N7 Rh3 118.6(11) . . ?
C71 N7 Rh3 120.8(9) . . ?
C404 N8 C81 117.4(17) . . ?
C404 N8 C81' 117.9(17) . . ?
C81 N8 C81' 10(2) . . ?
C404 N8 Rh4 119.9(11) . . ?
C81 N8 Rh4 122.6(14) . . ?
C81' N8 Rh4 121.6(14) . . ?
C405 N9 C91 115.6(10) . . ?
C405 N9 Rh5 120.4(9) . . ?
C91 N9 Rh5 123.9(8) . . ?
C405 N10 C101 117.1(11) . . ?
C405 N10 Rh6 121.3(9) . . ?
C101 N10 Rh6 121.1(8) . . ?
C406 N11 C111 116.3(11) . . ?
C406 N11 Rh5 120.1(9) . . ?
C111 N11 Rh5 122.5(8) . . ?
C406 N12 C121 118.6(11) . . ?
C406 N12 Rh6 119.1(9) . . ?
C121 N12 Rh6 122.0(8) . . ?
C407 N13 C131 115.4(11) . . ?
C407 N13 Rh7 117.8(9) . . ?
C131 N13 Rh7 124.4(9) . . ?
C407 N14 C141 120.9(11) . . ?
C407 N14 Rh8 119.3(9) . . ?
C141 N14 Rh8 119.8(8) . . ?
C408 N15 C151 117.1(11) . . ?
C408 N15 Rh7 120.8(9) . . ?
C151 N15 Rh7 121.3(8) . . ?
C408 N16 C16A 118(2) . . ?
C408 N16 C161 117.3(13) . . ?
C16A N16 C161 24.7(19) . . ?
C408 N16 Rh8 119.9(9) . . ?
C16A N16 Rh8 121.3(18) . . ?
C161 N16 Rh8 119.3(10) . . ?
C409 N17 C171 116.0(12) . . ?
C409 N17 Rh9 120.6(10) . . ?
C171 N17 Rh9 123.4(9) . . ?
C409 N18 C181 116.8(12) . . ?
C409 N18 Rh10 119.1(10) . . ?
C181 N18 Rh10 122.8(9) . . ?
C410 N19 C191 117.4(12) . . ?
C410 N19 Rh9 119.2(10) . . ?
C191 N19 Rh9 123.3(9) . . ?
C410 N20 C201 118.9(12) . . ?
C410 N20 Rh10 116.8(9) . . ?
C201 N20 Rh10 124.2(9) . . ?
C411 N21 C211 114.7(15) . . ?
C411 N21 C21A 116.2(14) . . ?
C211 N21 C21A 3.6(17) . . ?
C411 N21 Rh11 118.7(10) . . ?
C211 N21 Rh11 126.5(13) . . ?
C21A N21 Rh11 124.7(12) . . ?
C411 N22 C221 117.1(11) . . ?
C411 N22 Rh12 118.5(10) . . ?
C221 N22 Rh12 124.2(8) . . ?
C412 N23 C231 118.3(12) . . ?
C412 N23 Rh11 117.6(10) . . ?
C231 N23 Rh11 123.7(9) . . ?
C412 N24 C241 117.6(12) . . ?
C412 N24 Rh12 120.0(10) . . ?
C241 N24 Rh12 121.3(9) . . ?
C14 O1 C17 111(3) . . ?
C24 O2 C27 115.1(18) . . ?
C34 O3 C37 117.9(18) . . ?
C44 O4 C47 116.0(19) . . ?
C94 O9 C97 115.8(16) . . ?
C114 O11 C117 116.6(19) . . ?
C127 O12 C124 115(2) . . ?
C137 O13 C134 111.2(18) . . ?
C144 O14 C147 118(2) . . ?
C154 O15 C157 113.3(16) . . ?
C174 O17 C177 117.4(19) . . ?
C187 O18 C184 113(2) . . ?
C204 O20 C207 113(2) . . ?
C227 O22 C224 106(3) . . ?
C234 O23 C237 113.6(19) . . ?
C301 O101 Rh1 119.3(8) . . ?
C301 O102 Rh2 118.9(8) . . ?
C311 O103 Rh1 117.8(8) . . ?
C311 O104 Rh2 116.3(8) . . ?
C318 O105 Rh3 119.6(9) . . ?
C318 O106 Rh4 117.6(8) . . ?
C321 O107 Rh3 116.7(8) . . ?
C321 O108 Rh4 118.0(9) . . ?
C309 O109 Rh5 120.1(8) . . ?
C309 O110 Rh6 117.1(8) . . ?
C331 O111 Rh5 118.8(8) . . ?
C331 O112 Rh6 119.9(8) . . ?
C319 O113 Rh7 118.8(8) . . ?
C319 O114 Rh8 117.3(8) . . ?
C338 O115 Rh7 117.2(8) . . ?
C338 O116 Rh8 119.2(8) . . ?
C328 O117 Rh9 116.6(9) . . ?
C328 O118 Rh10 117.8(9) . . ?
C308 O119 Rh9 117.2(8) . . ?
C308 O120 Rh10 117.0(8) . . ?
C339 O121 Rh11 116.8(8) . . ?
C339 O122 Rh12 116.5(8) . . ?
C329 O123 Rh11 118.0(8) . . ?
C329 O124 Rh12 118.5(9) . . ?
N2 C401 N1 124.0(14) . . ?
N4 C402 N3 123.2(14) . . ?
N6 C403 N5 121.2(14) . . ?
N7 C404 N8 124.1(15) . . ?
N10 C405 N9 120.6(12) . . ?
N12 C406 N11 124.2(13) . . ?
N14 C407 N13 125.5(13) . . ?
N15 C408 N16 122.4(13) . . ?
N17 C409 N18 122.7(14) . . ?
N19 C410 N20 125.4(14) . . ?
N21 C411 N22 124.3(14) . . ?
N24 C412 N23 124.2(14) . . ?
O101 C301 O102 125.7(13) . . ?
O101 C301 C302 118.4(12) . . ?
O102 C301 C302 115.9(11) . . ?
C303 C302 C307 120.2(13) . . ?
C303 C302 C301 119.9(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N3 2.029(11) . ?
Rh1 N1 2.046(11) . ?
Rh1 O103 2.059(9) . ?
Rh1 O101 2.082(9) . ?
Rh1 N201 2.169(14) . ?
Rh1 Rh2 2.4322(15) . y
Rh2 N2 1.997(12) . ?
Rh2 N4 2.007(12) . ?
Rh2 O102 2.062(9) . ?
Rh2 O104 2.087(8) . ?
Rh3 N5 1.994(12) . ?
Rh3 N7 2.029(12) . ?
Rh3 O105 2.051(9) . ?
Rh3 O107 2.078(9) . ?
Rh3 Rh4 2.4278(16) . y
Rh4 N6 2.015(12) . ?
Rh4 N8 2.017(12) . ?
Rh4 O108 2.053(10) . ?
Rh4 O106 2.071(9) . ?
Rh4 N204 2.139(15) . ?
Rh5 N9 2.009(11) . ?
Rh5 N11 2.009(11) . ?
Rh5 O109 2.064(8) . ?
Rh5 O111 2.090(8) . ?
Rh5 N205 2.155(13) . ?
Rh5 Rh6 2.4332(14) . y
Rh6 N10 1.998(11) . ?
Rh6 N12 2.023(11) . ?
Rh6 O110 2.058(8) . ?
Rh6 O112 2.054(8) . ?
Rh7 N15 2.034(11) . ?
Rh7 N13 2.038(11) . ?
Rh7 O113 2.066(8) . ?
Rh7 O115 2.086(8) . ?
Rh7 N207 2.177(13) . ?
Rh7 Rh8 2.4319(14) . y
Rh8 N14 2.010(11) . ?
Rh8 N16 2.027(11) . ?
Rh8 O114 2.048(9) . ?
Rh8 O116 2.052(9) . ?
Rh9 N17 2.013(11) . ?
Rh9 N19 2.028(12) . ?
Rh9 O119 2.064(9) . ?
Rh9 O117 2.076(9) . ?
Rh9 N209 2.21(2) . ?
Rh9 Rh10 2.4380(16) . y
Rh10 N18 2.020(11) . ?
Rh10 N20 2.033(11) . ?
Rh10 O118 2.060(9) . ?
Rh10 O120 2.066(9) . ?
Rh10 N210 2.242(19) . ?
Rh11 N21 2.006(11) . ?
Rh11 N23 2.018(12) . ?
Rh11 O123 2.076(9) . ?
Rh11 O121 2.080(9) . ?
Rh11 N211 2.212(17) . ?
Rh11 Rh12 2.4353(15) . y
Rh12 N24 1.999(12) . ?
Rh12 N22 2.012(11) . ?
Rh12 O124 2.055(9) . ?
Rh12 O122 2.090(9) . ?
Rh12 N212 2.243(19) . ?
N1 C401 1.332(18) . ?
N1 C11 1.427(13) . ?
N2 C401 1.309(17) . ?
N2 C21 1.412(14) . ?
N3 C402 1.337(17) . ?
N3 C31 1.436(13) . ?
N4 C402 1.327(18) . ?
N4 C41 1.420(14) . ?
N5 C403 1.331(18) . ?
N5 C51 1.43(2) . ?
N5 C51' 1.47(3) . ?
N6 C403 1.316(18) . ?
N6 C61' 1.44(3) . ?
N6 C61 1.47(2) . ?
N7 C404 1.301(18) . ?
N7 C71 1.389(15) . ?
N8 C404 1.341(19) . ?
N8 C81 1.41(2) . ?
N8 C81' 1.47(3) . ?
N9 C405 1.339(17) . ?
N9 C91 1.420(12) . ?
N10 C405 1.334(16) . ?
N10 C101 1.418(15) . ?
N11 C406 1.320(16) . ?
N11 C111 1.435(14) . ?
N12 C406 1.283(16) . ?
N12 C121 1.425(13) . ?
N13 C407 1.324(17) . ?
N13 C131 1.430(14) . ?
N14 C407 1.301(16) . ?
N14 C141 1.431(14) . ?
N15 C408 1.321(16) . ?
N15 C151 1.425(13) . ?
N16 C408 1.316(17) . ?
N16 C16A 1.45(3) . ?
N16 C161 1.456(17) . ?
N17 C409 1.301(18) . ?
N17 C171 1.440(14) . ?
N18 C409 1.342(18) . ?
N18 C181 1.427(15) . ?
N19 C410 1.304(17) . ?
N19 C191 1.446(16) . ?
N20 C410 1.330(17) . ?
N20 C201 1.416(14) . ?
N21 C411 1.315(17) . ?
N21 C211 1.42(2) . ?
N21 C21A 1.42(2) . ?
N22 C411 1.329(17) . ?
N22 C221 1.451(14) . ?
N23 C412 1.349(18) . ?
N23 C231 1.420(14) . ?
N24 C412 1.283(17) . ?
N24 C241 1.434(15) . ?
O1 C14 1.41(2) . ?
O1 C17 1.54(5) . ?
O2 C24 1.414(18) . ?
O2 C27 1.46(3) . ?
O3 C34 1.415(19) . ?
O3 C37 1.45(3) . ?
O4 C44 1.417(19) . ?
O4 C47 1.43(3) . ?
O9 C94 1.402(15) . ?
O9 C97 1.41(3) . ?
O11 C114 1.396(19) . ?
O11 C117 1.44(3) . ?
O12 C127 1.37(3) . ?
O12 C124 1.44(2) . ?
O13 C137 1.42(3) . ?
O13 C134 1.432(19) . ?
O14 C144 1.45(2) . ?
O14 C147 1.50(4) . ?
O15 C154 1.423(16) . ?
O15 C157 1.45(3) . ?
O17 C174 1.40(2) . ?
O17 C177 1.47(3) . ?
O18 C187 1.38(3) . ?
O18 C184 1.49(2) . ?
O20 C204 1.39(2) . ?
O20 C207 1.46(4) . ?
O22 C227 1.44(5) . ?
O22 C224 1.45(3) . ?
O23 C234 1.412(19) . ?
O23 C237 1.56(3) . ?
O101 C301 1.274(15) . ?
O102 C301 1.278(15) . ?
O103 C311 1.258(15) . ?
O104 C311 1.282(15) . ?
O105 C318 1.229(14) . ?
O106 C318 1.287(15) . ?
O107 C321 1.250(15) . ?
O108 C321 1.256(15) . ?
O109 C309 1.241(14) . ?
O110 C309 1.266(14) . ?
O111 C331 1.262(14) . ?
O112 C331 1.277(14) . ?
O113 C319 1.243(14) . ?
O114 C319 1.269(15) . ?
O115 C338 1.278(14) . ?
O116 C338 1.250(14) . ?
O117 C328 1.272(15) . ?
O118 C328 1.258(15) . ?
O119 C308 1.269(15) . ?
O120 C308 1.254(14) . ?
O121 C339 1.255(14) . ?
O122 C339 1.269(14) . ?
O123 C329 1.261(15) . ?
O124 C329 1.268(15) . ?
C301 C302 1.495(18) . ?
C302 C303 1.386(17) . ?
C302 C307 1.388(18) . ?
C303 C304 1.374(18) . ?
C304 C305 1.435(18) . ?
C304 C308 1.538(18) . ?
C305 C306 1.390(17) . ?
C306 C307 1.398(18) . ?
C306 C309 1.535(17) . ?
C311 C312 1.506(18) . ?
C312 C313 1.383(17) . ?
C312 C317 1.403(17) . ?
C313 C314 1.396(17) . ?
C314 C315 1.408(17) . ?
C314 C318 1.521(18) . ?
C315 C316 1.398(17) . ?
C316 C317 1.407(18) . ?
C316 C319 1.513(17) . ?
C321 C322 1.526(18) . ?
C322 C323 1.396(18) . ?
C322 C327 1.417(18) . ?
C323 C324 1.396(18) . ?
C324 C325 1.400(18) . ?
C324 C328 1.545(18) . ?
C325 C326 1.386(17) . ?
C326 C327 1.372(18) . ?
C326 C329 1.514(18) . ?
C331 C332 1.480(17) . ?
C332 C333 1.384(17) . ?
C332 C337 1.412(17) . ?
C333 C334 1.427(17) . ?
C334 C335 1.423(17) . ?
C334 C338 1.519(17) . ?
C335 C336 1.371(17) . ?
C336 C337 1.414(17) . ?
C336 C339 1.519(17) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C54 O5 1.42(4) . ?
C55 C56 1.3900 . ?
O5 C57B 1.4197(17) . ?
O5 C57A 1.4204 . ?
O5 C57C 1.4205(13) . ?
C57C C207 2.02(6) 2_796 ?
C51' C52' 1.3900 . ?
C51' C56' 1.3900 . ?
C52' C53' 1.3900 . ?
C53' C54' 1.3900 . ?
C54' C55' 1.3900 . ?
C54' O5' 1.415(19) . ?
C55' C56' 1.3900 . ?
O5' C57E 1.4190 . ?
O5' C57F 1.420(2) . ?
O5' C57D 1.4199(11) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C64 O6 1.46(4) . ?
C65 C66 1.3900 . ?
O6 C67 1.18(6) . ?
C61' C62' 1.3900 . ?
C61' C66' 1.3900 . ?
C62' C63' 1.3900 . ?
C63' C64' 1.3900 . ?
C64' C65' 1.3900 . ?
C64' O6' 1.49(5) . ?
C65' C66' 1.3900 . ?
O6' C67' 0.95(8) . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C74 O7 1.464(13) . ?
C75 C76 1.3900 . ?
O7 C77C 1.4198 . ?
O7 C77B 1.4199 . ?
O7 C77A 1.4206 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C84 O8 1.48(5) . ?
C85 C86 1.3900 . ?
O8 C87 1.45(7) . ?
C81' C82' 1.3900 . ?
C81' C86' 1.3900 . ?
C82' C83' 1.3900 . ?
C83' C84' 1.3900 . ?
C84' C85' 1.3900 . ?
C84' O8' 1.459(14) . ?
C85' C86' 1.3900 . ?
O8' C87C 1.4197 . ?
O8' C87B 1.4200 . ?
O8' C87A 1.421(3) . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C104 O10 1.49(3) . ?
C105 C106 1.3900 . ?
O10 C10C 1.4188 . ?
O10 C10A 1.4201 . ?
O10 C10B 1.4202(14) . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C114 C115 1.3900 . ?
C115 C116 1.3900 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C142 C143 1.3900 . ?
C143 C144 1.3900 . ?
C144 C145 1.3900 . ?
C145 C146 1.3900 . ?
C151 C152 1.3900 . ?
C151 C156 1.3900 . ?
C152 C153 1.3900 . ?
C153 C154 1.3900 . ?
C154 C155 1.3900 . ?
C155 C156 1.3900 . ?
C161 C162 1.3900 . ?
C161 C166 1.3900 . ?
C162 C163 1.3900 . ?
C163 C164 1.3900 . ?
C164 C165 1.3900 . ?
C164 O16 1.44(3) . ?
C165 C166 1.3900 . ?
O16 C167 1.54(8) . ?
C16A C16B 1.3900 . ?
C16A C16F 1.3900 . ?
C16B C16C 1.3900 . ?
C16C C16D 1.3900 . ?
C16D C16E 1.3900(10) . ?
C16D O16' 1.62(8) . ?
C16E C16F 1.3900 . ?
O16' C16G 1.67(13) . ?
C16G C24B 1.3(17) 1_455 ?
C171 C172 1.3900 . ?
C171 C176 1.3900 . ?
C172 C173 1.3900 . ?
C173 C174 1.3900 . ?
C174 C175 1.3900 . ?
C175 C176 1.3900 . ?
C181 C182 1.3900 . ?
C181 C186 1.3900 . ?
C182 C183 1.3900 . ?
C183 C184 1.3900 . ?
C184 C185 1.3900 . ?
C185 C186 1.3900 . ?
C191 C192 1.3900 . ?
C191 C196 1.3900 . ?
C192 C193 1.3900 . ?
C193 C194 1.3900 . ?
C194 C195 1.3900 . ?
C194 O19 1.491(17) . ?
C195 C196 1.3900 . ?
O19 C19C 1.4194 . ?
O19 C19B 1.4201(11) . ?
O19 C19A 1.4203 . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C207 C57C 2.0(4) 2_796 ?
C211 C212 1.3900 . ?
C211 C216 1.3900 . ?
C212 C213 1.3900 . ?
C213 C214 1.3900 . ?
C214 C215 1.3900 . ?
C214 O21 1.43(4) . ?
C215 C216 1.3900 . ?
O21 C217 1.36(5) . ?
C21A C21B 1.3900 . ?
C21A C21F 1.3900 . ?
C21B C21C 1.3900 . ?
C21C C21D 1.3900 . ?
C21D C21E 1.3900 . ?
C21D O21' 1.48(4) . ?
C21E C21F 1.3900 . ?
O21' C21G 1.24(6) . ?
C221 C222 1.3900 . ?
C221 C226 1.3900 . ?
C222 C223 1.3900 . ?
C223 C224 1.3900 . ?
C224 C225 1.3900 . ?
C225 C226 1.3900 . ?
C231 C232 1.3900 . ?
C231 C236 1.3900 . ?
C232 C233 1.3900 . ?
C233 C234 1.3900 . ?
C234 C235 1.3900 . ?
C235 C236 1.3900 . ?
C241 C242 1.3900 . ?
C241 C246 1.3900 . ?
C242 C243 1.3900 . ?
C243 C244 1.3900 . ?
C244 C245 1.3900 . ?
C244 O24 1.48(3) . ?
C245 C246 1.3900 . ?
O24 C24B 1.4201(19) . ?
O24 C24C 1.4202 . ?
O24 C24A 1.4213 . ?
C24B C16G 1.31(12) 1_655 ?
N201 C501 1.12(2) . ?
N205 C509 1.10(2) . ?
N207 C513 1.11(2) . ?
N209 C517 0.85(5) . ?
N210 C519 1.13(3) . ?
N211 C521 1.14(3) . ?
C501 C502 1.59(3) . ?
N204 C507 1.1160 . ?
N204 C50A 1.1249 . ?
C507 C508 1.9167 . ?
C50A C50B 1.6120 . ?
C509 C510 1.54(3) . ?
C513 C514 1.51(4) . ?
C517 C518 1.66(9) . ?
C519 C520 1.68(5) . ?
C521 C522 1.53(4) . ?
N212 C523 1.1707 . ?
C523 C524 1.5891 . ?
N1S C1S 1.26(4) . ?
C1S C2S 1.36(4) . ?
N2S C3S 0.81(9) . ?
C3S C4S 1.58(8) . ?
N6S C11S 1.60(6) . ?
C11S C12S 1.22(6) . ?
N3S C5S 1.14(4) . ?
C5S C6S 1.34(4) . ?
N4S C7S 1.25(4) . ?
C7S C8S 1.18(5) . ?
N5S C9S 1.24(5) . ?
C9S C10S 1.13(5) . ?
N10S C21S 1.21(9) 1_565 ?
C21S C22S 1.13(10) 1_445 ?
C21S N10S 1.21(9) 1_545 ?
C22S C21S 1.13(10) 1_665 ?
N7S C19S 1.0901 . ?
C13S C14S 1.3188 . ?
C19S C20S 1.1740 . ?
N8S C16S 1.18(11) . ?
N8S C15S 1.25(9) . ?
C15S C16S 1.73(13) . ?
N9S C17S 0.7318(19) . ?
C17S C18S 1.3743(16) . ?
