#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/22/4312281.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_4312281
loop_
_publ_author_name
'F. Albert Cotton'
'Carlos A. Murillo'
'Xiaoping Wang'
'Rongmin Yu'
_publ_contact_author_address
;  Laboratory for Molecular Structure and Bonding
   Dept. of Chemistry
   Texas A&M University, PO Box  30012
   College Station, TX 77842-3012, USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(979) 845 9351'
_publ_contact_author_name        'F. A. Cotton'
_publ_contact_author_phone       '(979) 845 4432'
_publ_section_title
;
 Chiral Organometallic Triangles with Rh-Rh Bonds. 1. Compounds Prepared
 from Racemic cis-Rh2(C6H4PPh2)2(OAc)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8394
_journal_page_last               8403
_journal_paper_doi               10.1021/ic0492183
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
'Rh6(PC18H14)6(C3H7NO)6(C8H4O4)3, 6.5(C3H7NO), 0.5(H2O)'
_chemical_formula_sum            'C169.5 H184.5 N12.5 O25 P6 Rh6'
_chemical_formula_weight         3600.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.1380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2485(12)
_cell_length_b                   26.5385(17)
_cell_length_c                   37.635(2)
_cell_measurement_reflns_used    7312
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.20
_cell_volume                     17941.6(19)
_computing_cell_refinement       SANIT
_computing_data_collection       SMART
_computing_data_reduction        SANIT
_computing_molecular_graphics    'SHELXTL(Siemens 1996)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'Omega Scans'
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            74202
_diffrn_reflns_theta_full        22.55
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.9135
_exptl_absorpt_correction_T_min  0.8321
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7396
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1713
_refine_ls_number_reflns         23452
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1027P)²+219.3644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.2491
_reflns_number_gt                16312
_reflns_number_total             23452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0492183si20040616_125921_1.cif
_cod_data_source_block           cmpd3
_cod_original_cell_volume        17941(2)
_cod_original_formula_sum        'C169.50 H184.50 N12.50 O25 P6 Rh6'
_cod_database_code               4312281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Rh1 Rh -0.16586(5) 0.94591(4) 0.62723(2) 0.0393(3) Uani 1 1 d . . .
Rh2 Rh -0.08712(5) 1.01840(3) 0.65484(2) 0.0348(3) Uani 1 1 d . B .
Rh3 Rh 0.02710(6) 0.75523(3) 0.89631(2) 0.0369(3) Uani 1 1 d . . .
Rh4 Rh 0.08963(5) 0.83781(3) 0.91415(2) 0.0356(3) Uani 1 1 d . C .
Rh5 Rh 0.33503(5) 0.69765(3) 0.67323(2) 0.0324(2) Uani 1 1 d . . .
Rh6 Rh 0.41083(5) 0.77658(3) 0.68628(2) 0.0327(2) Uani 1 1 d . E .
P1 P -0.26307(19) 0.98524(13) 0.64174(9) 0.0462(9) Uani 1 1 d . A .
P2 P -0.08969(19) 1.04864(13) 0.60014(8) 0.0425(8) Uani 1 1 d . . .
P3 P -0.05964(19) 0.77418(12) 0.92851(8) 0.0424(8) Uani 1 1 d . C .
P4 P 0.1665(2) 0.79760(14) 0.95627(9) 0.0501(9) Uani 1 1 d . . .
P5 P 0.37044(18) 0.69285(12) 0.62044(8) 0.0368(7) Uani 1 1 d . E .
P6 P 0.49924(18) 0.73172(11) 0.71982(8) 0.0350(7) Uani 1 1 d . . .
O1 O -0.1341(5) 0.9116(3) 0.6801(2) 0.043(2) Uani 1 1 d . B .
O2 O -0.0888(4) 0.9838(3) 0.70568(19) 0.039(2) Uani 1 1 d . . .
O3 O -0.0226(5) 0.7946(3) 0.8475(2) 0.042(2) Uani 1 1 d . B .
O4 O 0.0122(5) 0.8707(3) 0.8713(2) 0.044(2) Uani 1 1 d . . .
O5 O -0.0646(5) 0.9121(3) 0.6163(2) 0.050(2) Uani 1 1 d . B .
O6 O 0.0044(4) 0.9670(3) 0.6527(2) 0.046(2) Uani 1 1 d . . .
O7 O 0.2411(4) 0.7503(3) 0.6574(2) 0.042(2) Uani 1 1 d . B .
O8 O 0.3172(5) 0.8155(3) 0.6569(2) 0.042(2) Uani 1 1 d . . .
O9 O 0.1151(5) 0.7414(3) 0.8668(2) 0.054(2) Uani 1 1 d . D .
O10 O 0.1517(5) 0.8219(3) 0.8714(2) 0.046(2) Uani 1 1 d . . .
O11 O 0.3082(4) 0.7061(3) 0.7263(2) 0.0384(19) Uani 1 1 d . D .
O12 O 0.3492(4) 0.7861(3) 0.73071(19) 0.0369(19) Uani 1 1 d . . .
O14 O 0.0061(5) 1.0694(3) 0.6846(2) 0.049(2) Uani 1 1 d . . .
O15 O -0.0234(6) 0.6831(4) 0.8684(3) 0.074(3) Uani 1 1 d . D .
O16 O 0.1564(5) 0.9132(3) 0.9166(2) 0.058(2) Uani 1 1 d . . .
O17 O 0.2432(5) 0.6361(3) 0.6646(3) 0.060(3) Uani 1 1 d . F .
O18 O 0.4560(5) 0.8560(3) 0.6993(2) 0.044(2) Uani 1 1 d . . .
N2 N 0.1228(7) 1.0637(5) 0.7152(3) 0.069(4) Uani 1 1 d . . .
N4 N 0.2150(8) 0.9532(5) 0.8763(4) 0.081(4) Uani 1 1 d . . .
N6 N 0.4187(9) 0.9354(5) 0.7057(5) 0.104(6) Uani 1 1 d . . .
C1 C -0.1054(7) 0.9379(5) 0.7069(3) 0.037(3) Uani 1 1 d . B .
C2 C -0.0905(7) 0.9139(4) 0.7434(3) 0.037(3) Uani 1 1 d . . .
C3 C -0.1104(7) 0.8641(5) 0.7496(3) 0.054(4) Uani 1 1 d . B .
H3A H -0.1389 0.8456 0.7308 0.065 Uiso 1 1 calc R . .
C4 C -0.0891(7) 0.8421(5) 0.7824(3) 0.053(4) Uani 1 1 d . . .
H4A H -0.1023 0.8085 0.7858 0.063 Uiso 1 1 calc R B .
C5 C -0.0485(6) 0.8684(5) 0.8106(3) 0.039(3) Uani 1 1 d . B .
C6 C -0.0342(9) 0.9178(5) 0.8054(3) 0.067(5) Uani 1 1 d . . .
H6A H -0.0107 0.9372 0.8250 0.081 Uiso 1 1 calc R B .
C7 C -0.0534(9) 0.9398(5) 0.7722(4) 0.070(5) Uani 1 1 d . B .
H7A H -0.0405 0.9737 0.7692 0.084 Uiso 1 1 calc R . .
C8 C -0.0179(6) 0.8420(5) 0.8456(3) 0.033(3) Uani 1 1 d . B .
C9 C -0.0039(7) 0.9262(5) 0.6351(3) 0.043(3) Uani 1 1 d . B .
C10 C 0.0628(7) 0.8937(5) 0.6370(3) 0.042(3) Uani 1 1 d . . .
C11 C 0.0565(7) 0.8445(5) 0.6252(4) 0.050(3) Uani 1 1 d . B .
H11A H 0.0100 0.8320 0.6138 0.060 Uiso 1 1 calc R . .
C12 C 0.1192(8) 0.8130(5) 0.6300(4) 0.052(4) Uani 1 1 d . . .
H12A H 0.1138 0.7795 0.6217 0.063 Uiso 1 1 calc R B .
C13 C 0.1879(7) 0.8296(4) 0.6464(3) 0.040(3) Uani 1 1 d . B .
C14 C 0.1940(7) 0.8790(5) 0.6563(4) 0.050(3) Uani 1 1 d . . .
H14A H 0.2411 0.8919 0.6663 0.060 Uiso 1 1 calc R B .
C15 C 0.1319(7) 0.9113(5) 0.6521(4) 0.052(4) Uani 1 1 d . B .
H15A H 0.1379 0.9451 0.6596 0.062 Uiso 1 1 calc R . .
C16 C 0.2547(7) 0.7946(5) 0.6543(3) 0.036(3) Uani 1 1 d . B .
C17 C 0.1503(7) 0.7798(5) 0.8579(3) 0.042(3) Uani 1 1 d . D .
C18 C 0.1969(7) 0.7706(5) 0.8287(3) 0.043(3) Uani 1 1 d . . .
C19 C 0.2477(7) 0.8059(5) 0.8220(3) 0.048(3) Uani 1 1 d . D .
H19A H 0.2555 0.8351 0.8363 0.057 Uiso 1 1 calc R . .
C20 C 0.2878(7) 0.7989(5) 0.7941(3) 0.051(3) Uani 1 1 d . . .
H20A H 0.3229 0.8230 0.7898 0.061 Uiso 1 1 calc R D .
C21 C 0.2756(7) 0.7564(4) 0.7729(3) 0.039(3) Uani 1 1 d . D .
C22 C 0.2258(7) 0.7197(5) 0.7802(3) 0.050(3) Uani 1 1 d . . .
H22A H 0.2188 0.6902 0.7663 0.060 Uiso 1 1 calc R D .
C23 C 0.1867(8) 0.7272(5) 0.8082(4) 0.054(4) Uani 1 1 d . D .
H23A H 0.1530 0.7025 0.8132 0.065 Uiso 1 1 calc R . .
C24 C 0.3144(7) 0.7491(4) 0.7405(3) 0.035(3) Uani 1 1 d . D .
C25 C -0.2446(7) 1.0508(5) 0.6541(4) 0.048(3) Uani 1 1 d . . .
C26 C -0.1693(7) 1.0639(4) 0.6620(3) 0.038(3) Uani 1 1 d . B .
C27 C -0.1539(8) 1.1127(5) 0.6774(4) 0.052(3) Uani 1 1 d . . .
H27A H -0.1039 1.1223 0.6847 0.062 Uiso 1 1 calc R I .
C28 C -0.2088(9) 1.1462(5) 0.6820(4) 0.067(4) Uani 1 1 d . I .
H28A H -0.1965 1.1782 0.6920 0.080 Uiso 1 1 calc R . .
C29 C -0.2822(10) 1.1323(6) 0.6718(5) 0.083(5) Uani 1 1 d . . .
H29A H -0.3201 1.1556 0.6736 0.100 Uiso 1 1 calc R I .
C30 C -0.3002(4) 1.0852(3) 0.6591(2) 0.072(5) Uani 1 1 d . I .
H30A H -0.3505 1.0755 0.6537 0.087 Uiso 1 1 calc R . .
C31 C -0.3938(4) 0.9399(3) 0.6000(2) 0.062(8) Uani 0.544(18) 1 d PR A 1
H31A H -0.3831 0.9116 0.6150 0.075 Uiso 0.544(18) 1 calc PR A 1
C32 C -0.4538(4) 0.9389(3) 0.5715(2) 0.111(15) Uani 0.544(18) 1 d PR A 1
H32A H -0.4837 0.9099 0.5673 0.133 Uiso 0.544(18) 1 calc PR A 1
C33 C -0.4696(4) 0.9808(3) 0.5493(2) 0.114(13) Uani 0.544(18) 1 d PR A 1
H33A H -0.5102 0.9801 0.5301 0.136 Uiso 0.544(18) 1 calc PR A 1
C34 C -0.4255(4) 1.0236(3) 0.5555(2) 0.093(6) Uani 0.544(18) 1 d PR A 1
H34A H -0.4361 1.0519 0.5404 0.112 Uiso 0.544(18) 1 calc PR A 1
C35 C -0.3655(4) 1.0246(3) 0.5839(2) 0.076(5) Uani 0.544(18) 1 d PR A 1
H35A H -0.3356 1.0536 0.5881 0.091 Uiso 0.544(18) 1 calc PR A 1
C36 C -0.3497(4) 0.9828(3) 0.6062(2) 0.056(4) Uani 0.544(18) 1 d PR A 1
C31B C -0.4082(4) 0.9568(3) 0.6132(2) 0.062(8) Uani 0.456(18) 1 d PR A 2
H31B H -0.4019 0.9322 0.6315 0.075 Uiso 0.456(18) 1 calc PR A 2
C32B C -0.4749(4) 0.9599(3) 0.5890(2) 0.111(15) Uani 0.456(18) 1 d PR A 2
H32B H -0.5138 0.9374 0.5908 0.133 Uiso 0.456(18) 1 calc PR A 2
C33B C -0.4841(4) 0.9964(3) 0.5620(2) 0.114(13) Uani 0.456(18) 1 d PR A 2
H33B H -0.5293 0.9985 0.5456 0.136 Uiso 0.456(18) 1 calc PR A 2
C34B C -0.4266(4) 1.0297(3) 0.5593(2) 0.093(6) Uani 0.456(18) 1 d PR A 2
H34B H -0.4328 1.0543 0.5411 0.112 Uiso 0.456(18) 1 calc PR A 2
C35B C -0.3599(4) 1.0266(3) 0.5836(2) 0.076(5) Uani 0.456(18) 1 d PR A 2
H35B H -0.3210 1.0492 0.5818 0.091 Uiso 0.456(18) 1 calc PR A 2
C36B C -0.3507(4) 0.9902(3) 0.6105(2) 0.056(4) Uani 0.456(18) 1 d PR A 2
C37 C -0.2917(5) 0.9560(4) 0.6813(2) 0.054(4) Uani 1 1 d G . .
C38 C -0.3024(7) 0.9837(3) 0.7113(3) 0.089(6) Uani 1 1 d G I .
H38A H -0.2951 1.0188 0.7118 0.107 Uiso 1 1 calc R . .
C39 C -0.3237(8) 0.9595(6) 0.7406(3) 0.126(8) Uani 1 1 d G I .
H39A H -0.3309 0.9782 0.7609 0.151 Uiso 1 1 calc R . .
C40 C -0.3344(7) 0.9076(6) 0.7399(3) 0.124(8) Uani 1 1 d G I .
H40A H -0.3488 0.8913 0.7597 0.148 Uiso 1 1 calc R . .
C41 C -0.3237(6) 0.8799(4) 0.7099(4) 0.095(6) Uani 1 1 d G I .
H41A H -0.3310 0.8449 0.7094 0.114 Uiso 1 1 calc R . .
C42 C -0.3024(6) 0.9041(4) 0.6806(3) 0.068(4) Uani 1 1 d G I .
H42A H -0.2952 0.8854 0.6602 0.082 Uiso 1 1 calc R . .
C43 C -0.1628(7) 1.0211(5) 0.5674(3) 0.044(3) Uani 1 1 d . B .
C44 C -0.1927(7) 0.9763(4) 0.5773(3) 0.043(3) Uani 1 1 d . B .
C45 C -0.2454(8) 0.9519(6) 0.5511(3) 0.063(4) Uani 1 1 d . . .
H45A H -0.2656 0.9209 0.5568 0.076 Uiso 1 1 calc R I .
C46 C -0.2677(9) 0.9725(7) 0.5177(4) 0.073(5) Uani 1 1 d . I .
H46A H -0.3032 0.9552 0.5009 0.087 Uiso 1 1 calc R . .
C47 C -0.2399(9) 1.0179(6) 0.5077(4) 0.070(4) Uani 1 1 d . . .
H47A H -0.2563 1.0321 0.4848 0.084 Uiso 1 1 calc R I .
C48 C -0.1859(8) 1.0415(5) 0.5334(3) 0.056(4) Uani 1 1 d . B .
H48A H -0.1649 1.0720 0.5275 0.067 Uiso 1 1 calc R . .
C49 C -0.0980(7) 1.1168(5) 0.5898(3) 0.049(3) Uani 1 1 d . B .
C50 C -0.1610(8) 1.1411(6) 0.5961(4) 0.061(4) Uani 1 1 d . . .
H50A H -0.1982 1.1236 0.6054 0.073 Uiso 1 1 calc R B .
C51 C -0.1686(10) 1.1931(6) 0.5883(4) 0.075(5) Uani 1 1 d . B .
H51A H -0.2098 1.2107 0.5939 0.090 Uiso 1 1 calc R . .
C52 C -0.1169(10) 1.2184(6) 0.5728(4) 0.069(4) Uani 1 1 d . . .
H52A H -0.1235 1.2527 0.5670 0.083 Uiso 1 1 calc R B .
C53 C -0.0580(10) 1.1942(6) 0.5661(4) 0.073(5) Uani 1 1 d . B .
H53A H -0.0229 1.2116 0.5552 0.088 Uiso 1 1 calc R . .
C54 C -0.0464(9) 1.1438(6) 0.5747(4) 0.065(4) Uani 1 1 d . . .
H54A H -0.0031 1.1277 0.5702 0.078 Uiso 1 1 calc R B .
C55 C 0.002(6) 1.026(6) 0.583(5) 0.055(4) Uani 0.13(3) 1 d PG B 1
C56 C 0.004(6) 0.989(5) 0.557(4) 0.082(7) Uani 0.13(3) 1 d PG B 1
H56A H -0.0403 0.9797 0.5417 0.099 Uiso 0.13(3) 1 calc PR B 1
C57 C 0.070(7) 0.965(5) 0.555(3) 0.114(11) Uani 0.13(3) 1 d PG B 1
H57A H 0.0716 0.9397 0.5378 0.136 Uiso 0.13(3) 1 calc PR B 1
C58 C 0.135(5) 0.979(6) 0.578(3) 0.118(11) Uani 0.13(3) 1 d PG B 1
H58A H 0.1803 0.9624 0.5768 0.142 Uiso 0.13(3) 1 calc PR B 1
C59 C 0.133(7) 1.016(5) 0.604(3) 0.096(9) Uani 0.13(3) 1 d PG B 1
H59A H 0.1770 1.0251 0.6198 0.115 Uiso 0.13(3) 1 calc PR B 1
C60 C 0.066(8) 1.040(5) 0.606(4) 0.072(6) Uani 0.13(3) 1 d PG B 1
H60A H 0.0651 1.0651 0.6238 0.087 Uiso 0.13(3) 1 calc PR B 1
C55B C -0.0034(9) 1.0338(8) 0.5856(6) 0.055(4) Uani 0.87(3) 1 d PG B 2
C56B C -0.0016(8) 1.0082(7) 0.5535(5) 0.082(7) Uani 0.87(3) 1 d PG B 2
H56B H -0.0460 0.9962 0.5396 0.099 Uiso 0.87(3) 1 calc PR B 2
C57B C 0.0659(10) 1.0003(8) 0.5421(4) 0.114(11) Uani 0.87(3) 1 d PG B 2
H57B H 0.0671 0.9830 0.5204 0.136 Uiso 0.87(3) 1 calc PR B 2
C58B C 0.1315(8) 1.0180(9) 0.5627(5) 0.118(11) Uani 0.87(3) 1 d PG B 2
H58B H 0.1772 1.0127 0.5549 0.142 Uiso 0.87(3) 1 calc PR B 2
C59B C 0.1298(9) 1.0436(8) 0.5948(5) 0.096(9) Uani 0.87(3) 1 d PG B 2
H59B H 0.1742 1.0556 0.6087 0.115 Uiso 0.87(3) 1 calc PR B 2
C60B C 0.0623(11) 1.0515(8) 0.6062(5) 0.072(6) Uani 0.87(3) 1 d PG B 2
H60B H 0.0611 1.0688 0.6279 0.087 Uiso 0.87(3) 1 calc PR B 2
C64 C 0.0574(8) 1.0461(6) 0.7036(4) 0.054(4) Uani 1 1 d . B 2
H64A H 0.0476 1.0129 0.7101 0.065 Uiso 1 1 calc R B 2
C65 C 0.1417(10) 1.1143(7) 0.7087(6) 0.111(8) Uani 1 1 d . B 2
H65A H 0.1000 1.1305 0.6934 0.166 Uiso 1 1 calc R B 2
H65B H 0.1846 1.1147 0.6967 0.133 Uiso 1 1 calc R B 2
H65C H 0.1534 1.1322 0.7315 0.166 Uiso 1 1 calc R B 2
C66 C 0.1790(10) 1.0332(8) 0.7381(5) 0.110(7) Uani 1 1 d . B 2
H66A H 0.1594 0.9997 0.7407 0.165 Uiso 1 1 calc R B 2
H66B H 0.1919 1.0488 0.7617 0.165 Uiso 1 1 calc R B 2
H66C H 0.2232 1.0309 0.7271 0.165 Uiso 1 1 calc R B 2
C67 C -0.0326(7) 0.8267(5) 0.9578(3) 0.041(3) Uani 1 1 d . C 2
C68 C 0.0263(5) 0.8564(3) 0.9511(2) 0.015(2) Uani 1 1 d U C 2
C69 C 0.0423(8) 0.9002(5) 0.9711(4) 0.056(4) Uani 1 1 d . C 2
H69A H 0.0810 0.9208 0.9660 0.067 Uiso 1 1 calc R C 2
C70 C 0.0050(9) 0.9152(6) 0.9981(4) 0.066(4) Uani 1 1 d . C 2
H70A H 0.0177 0.9453 1.0108 0.079 Uiso 1 1 calc R C 2
C71 C -0.0525(9) 0.8843(6) 1.0061(4) 0.066(4) Uani 1 1 d . C 2
H71A H -0.0778 0.8932 1.0249 0.079 Uiso 1 1 calc R C 2
C72 C -0.0724(8) 0.8397(6) 0.9857(4) 0.061(4) Uani 1 1 d . C 2
H72A H -0.1113 0.8191 0.9907 0.073 Uiso 1 1 calc R C 2
C73 C -0.0874(7) 0.7236(5) 0.9570(4) 0.048(3) Uani 1 1 d . C 2
C74 C -0.0529(8) 0.7179(6) 0.9930(3) 0.059(4) Uani 1 1 d . C 2
H74A H -0.0185 0.7421 1.0038 0.071 Uiso 1 1 calc R C 2
C75 C -0.0694(9) 0.6762(6) 1.0130(4) 0.066(4) Uani 1 1 d . C 2
H75A H -0.0458 0.6722 1.0371 0.080 Uiso 1 1 calc R C 2
C76 C -0.1201(9) 0.6413(6) 0.9971(4) 0.068(4) Uani 1 1 d . C 2
H76A H -0.1320 0.6136 1.0106 0.081 Uiso 1 1 calc R C 2
C77 C -0.1535(9) 0.6464(6) 0.9619(4) 0.070(4) Uani 1 1 d . C 2
H77A H -0.1881 0.6223 0.9510 0.084 Uiso 1 1 calc R C 2
C78 C -0.1358(9) 0.6876(5) 0.9424(4) 0.062(4) Uani 1 1 d . C 2
H78A H -0.1584 0.6906 0.9180 0.075 Uiso 1 1 calc R C 2
C79 C -0.1507(4) 0.7906(4) 0.9015(2) 0.055(4) Uani 1 1 d G C 2
C80 C -0.2022(6) 0.8199(4) 0.9153(2) 0.079(5) Uani 1 1 d G C 2
H80A H -0.1901 0.8331 0.9388 0.094 Uiso 1 1 calc R C 2
C81 C -0.2714(5) 0.8298(4) 0.8945(3) 0.093(6) Uani 1 1 d G C 2
H81A H -0.3062 0.8496 0.9038 0.112 Uiso 1 1 calc R C 2
C82 C -0.2892(5) 0.8103(5) 0.8597(3) 0.097(6) Uani 1 1 d G C 2
H82A H -0.3360 0.8169 0.8456 0.117 Uiso 1 1 calc R C 2
C83 C -0.2378(6) 0.7809(4) 0.8459(2) 0.079(5) Uani 1 1 d G C 2
H83A H -0.2498 0.7677 0.8224 0.095 Uiso 1 1 calc R C 2
C84 C -0.1685(5) 0.7710(4) 0.8667(2) 0.066(4) Uani 1 1 d G C 2
H84A H -0.1338 0.7512 0.8574 0.079 Uiso 1 1 calc R C 2
C85 C 0.1338(8) 0.7363(5) 0.9653(4) 0.058(4) Uani 1 1 d . D 2
C86 C 0.0757(7) 0.7161(4) 0.9391(3) 0.044(3) Uani 1 1 d U D 2
C87 C 0.0565(9) 0.6655(5) 0.9454(4) 0.061(4) Uani 1 1 d . D 2
H87A H 0.0209 0.6496 0.9279 0.074 Uiso 1 1 calc R D 2
C88 C 0.0856(9) 0.6389(6) 0.9745(5) 0.073(5) Uani 1 1 d . D 2
H88A H 0.0697 0.6057 0.9773 0.087 Uiso 1 1 calc R D 2
C89 C 0.1394(11) 0.6605(7) 1.0009(5) 0.084(5) Uani 1 1 d . D 2
H89A H 0.1592 0.6422 1.0217 0.100 Uiso 1 1 calc R D 2
C90 C 0.1636(9) 0.7090(6) 0.9961(4) 0.071(4) Uani 1 1 d . D 2
H90A H 0.2003 0.7237 1.0138 0.085 Uiso 1 1 calc R D 2
C91 C 0.1936(9) 0.8270(6) 1.0000(4) 0.065(4) Uani 1 1 d . D 2
C92 C 0.2626(11) 0.8479(8) 1.0104(5) 0.110(8) Uani 1 1 d . D 2
H92A H 0.2986 0.8463 0.9954 0.132 Uiso 1 1 calc R D 2
C93 C 0.2781(17) 0.8723(11) 1.0449(7) 0.160(12) Uani 1 1 d . D 2
H93A H 0.3245 0.8877 1.0525 0.192 Uiso 1 1 calc R D 2
C94 C 0.2241(18) 0.8732(9) 1.0674(5) 0.126(9) Uani 1 1 d . D 2
H94A H 0.2349 0.8900 1.0897 0.151 Uiso 1 1 calc R D 2
C95 C 0.1569(12) 0.8506(6) 1.0578(4) 0.084(6) Uani 1 1 d . D 2
H95A H 0.1218 0.8514 1.0733 0.100 Uiso 1 1 calc R D 2
C96 C 0.1410(9) 0.8266(6) 1.0248(4) 0.068(4) Uani 1 1 d . D 2
H96A H 0.0954 0.8097 1.0183 0.082 Uiso 1 1 calc R D 2
C97 C 0.2552(9) 0.7863(7) 0.9425(4) 0.075(5) Uiso 1 1 d . D 2
C98 C 0.2877(10) 0.8245(7) 0.9264(5) 0.086(5) Uiso 1 1 d . D 2
H98A H 0.2635 0.8559 0.9232 0.103 Uiso 1 1 calc R D 2
C99 C 0.3564(12) 0.8186(9) 0.9145(6) 0.111(7) Uiso 1 1 d . D 2
H99A H 0.3813 0.8461 0.9063 0.133 Uiso 1 1 calc R D 2
C100 C 0.3843(18) 0.7721(13) 0.9154(8) 0.171(11) Uiso 1 1 d . D 2
H10A H 0.4256 0.7661 0.9042 0.205 Uiso 1 1 calc R D 2
C101 C 0.354(2) 0.7317(14) 0.9324(9) 0.205(14) Uiso 1 1 d D D 2
H10B H 0.3802 0.7011 0.9366 0.246 Uiso 1 1 calc R D 2
C102 C 0.2847(14) 0.7381(10) 0.9432(7) 0.132(8) Uiso 1 1 d . D 2
H10C H 0.2589 0.7105 0.9506 0.158 Uiso 1 1 calc R D 2
C103 C -0.0129(11) 0.6738(8) 0.8396(6) 0.098(6) Uiso 1 1 d . D 2
C106 C 0.1611(8) 0.9284(5) 0.8862(4) 0.055(4) Uiso 1 1 d . D 2
H10E H 0.1204 0.9210 0.8679 0.066 Uiso 1 1 calc R D 2
C107 C 0.2785(12) 0.9665(8) 0.9015(6) 0.117(7) Uiso 1 1 d . D 2
H10F H 0.2738 0.9535 0.9251 0.176 Uiso 1 1 calc R D 2
H10G H 0.2832 1.0029 0.9026 0.176 Uiso 1 1 calc R D 2
H10H H 0.3224 0.9521 0.8941 0.176 Uiso 1 1 calc R D 2
C108 C 0.2134(12) 0.9706(8) 0.8394(6) 0.118(7) Uiso 1 1 d . D 2
H10I H 0.1673 0.9600 0.8244 0.177 Uiso 1 1 calc R D 2
H10J H 0.2552 0.9562 0.8301 0.177 Uiso 1 1 calc R D 2
H10K H 0.2168 1.0070 0.8391 0.177 Uiso 1 1 calc R D 2
C109 C 0.4477(6) 0.7334(4) 0.6170(3) 0.036(3) Uani 1 1 d . E 2
C110 C 0.4637(6) 0.7712(4) 0.6439(3) 0.032(3) Uani 1 1 d . E 2
C111 C 0.5202(7) 0.8055(4) 0.6397(3) 0.043(3) Uani 1 1 d . E 2
H11B H 0.5318 0.8314 0.6568 0.052 Uiso 1 1 calc R E 2
C112 C 0.5590(8) 0.8025(5) 0.6118(4) 0.055(4) Uani 1 1 d . E 2
H11C H 0.5950 0.8270 0.6094 0.067 Uiso 1 1 calc R E 2
C113 C 0.5450(8) 0.7632(5) 0.5870(3) 0.057(4) Uani 1 1 d . E 2
H11D H 0.5737 0.7599 0.5687 0.068 Uiso 1 1 calc R E 2
C114 C 0.4895(7) 0.7296(5) 0.5895(3) 0.045(3) Uani 1 1 d . E 2
H11E H 0.4793 0.7035 0.5724 0.054 Uiso 1 1 calc R E 2
C115 C 0.2973(8) 0.7101(5) 0.5818(3) 0.049(3) Uani 1 1 d . E 2
C116 C 0.2237(8) 0.7012(6) 0.5840(4) 0.062(4) Uani 1 1 d . E 2
H11F H 0.2114 0.6865 0.6049 0.074 Uiso 1 1 calc R E 2
C117 C 0.1665(8) 0.7141(6) 0.5547(4) 0.070(5) Uani 1 1 d . E 2
H11G H 0.1165 0.7082 0.5564 0.084 Uiso 1 1 calc R E 2
C118 C 0.1838(10) 0.7349(8) 0.5242(4) 0.092(6) Uani 1 1 d . E 2
H11H H 0.1456 0.7435 0.5050 0.111 Uiso 1 1 calc R E 2
C119 C 0.2579(10) 0.7434(8) 0.5211(4) 0.091(6) Uani 1 1 d . E 2
H11I H 0.2699 0.7570 0.4998 0.110 Uiso 1 1 calc R E 2
C120 C 0.3136(9) 0.7317(7) 0.5500(4) 0.075(5) Uani 1 1 d . E 2
H12B H 0.3635 0.7383 0.5483 0.090 Uiso 1 1 calc R E 2
C121 C 0.3988(7) 0.6310(4) 0.6061(3) 0.041(3) Uani 1 1 d . E 2
C122 C 0.4720(9) 0.6146(5) 0.6156(4) 0.061(4) Uani 1 1 d . E 2
H12C H 0.5082 0.6365 0.6280 0.073 Uiso 1 1 calc R E 2
C123 C 0.4922(9) 0.5665(6) 0.6069(4) 0.067(4) Uani 1 1 d . E 2
H12D H 0.5422 0.5563 0.6128 0.081 Uiso 1 1 calc R E 2
C124 C 0.4388(12) 0.5331(6) 0.5896(5) 0.077(5) Uani 1 1 d . E 2
H12E H 0.4523 0.5002 0.5841 0.093 Uiso 1 1 calc R E 2
C125 C 0.3670(10) 0.5485(6) 0.5808(4) 0.075(5) Uani 1 1 d . E 2
H12F H 0.3306 0.5260 0.5693 0.090 Uiso 1 1 calc R E 2
C126 C 0.3471(9) 0.5969(5) 0.5886(4) 0.059(4) Uani 1 1 d . E 2
H12G H 0.2972 0.6070 0.5819 0.070 Uiso 1 1 calc R E 2
C127 C 0.4838(7) 0.6647(5) 0.7140(3) 0.041(3) Uani 1 1 d . F 2
C128 C 0.4170(7) 0.6505(4) 0.6939(3) 0.039(3) Uani 1 1 d . F 2
C129 C 0.4055(7) 0.5991(5) 0.6897(3) 0.049(3) Uani 1 1 d . F 2
H12H H 0.3608 0.5878 0.6756 0.058 Uiso 1 1 calc R F 2
C130 C 0.4576(8) 0.5634(4) 0.7055(4) 0.048(3) Uani 1 1 d . F 2
H13A H 0.4477 0.5289 0.7018 0.058 Uiso 1 1 calc R F 2
C131 C 0.5221(9) 0.5786(5) 0.7260(4) 0.060(4) Uani 1 1 d . F 2
H13B H 0.5568 0.5549 0.7374 0.072 Uiso 1 1 calc R F 2
C132 C 0.5363(7) 0.6297(5) 0.7301(4) 0.051(3) Uani 1 1 d . F 2
H13C H 0.5815 0.6408 0.7437 0.061 Uiso 1 1 calc R F 2
C133 C 0.5979(7) 0.7374(4) 0.7157(3) 0.040(3) Uani 1 1 d . F 2
C134 C 0.6209(8) 0.7201(5) 0.6842(4) 0.060(4) Uani 1 1 d . F 2
H13D H 0.5857 0.7074 0.6651 0.072 Uiso 1 1 calc R F 2
C135 C 0.6944(10) 0.7217(7) 0.6813(5) 0.080(5) Uani 1 1 d . F 2
H13E H 0.7088 0.7103 0.6599 0.096 Uiso 1 1 calc R F 2
C136 C 0.7480(10) 0.7394(7) 0.7086(5) 0.086(5) Uani 1 1 d . F 2
H13F H 0.7982 0.7407 0.7059 0.103 Uiso 1 1 calc R F 2
C137 C 0.7272(9) 0.7547(6) 0.7393(5) 0.074(5) Uani 1 1 d . F 2
H13G H 0.7634 0.7661 0.7585 0.089 Uiso 1 1 calc R F 2
C138 C 0.6522(8) 0.7540(5) 0.7430(4) 0.057(4) Uani 1 1 d . F 2
H13H H 0.6389 0.7651 0.7647 0.069 Uiso 1 1 calc R F 2
C139 C 0.5019(7) 0.7462(5) 0.7677(3) 0.041(3) Uani 1 1 d . F 2
C140 C 0.5043(8) 0.7955(5) 0.7784(4) 0.057(4) Uani 1 1 d . F 2
H14B H 0.5039 0.8217 0.7615 0.068 Uiso 1 1 calc R F 2
C141 C 0.5074(9) 0.8062(7) 0.8150(4) 0.077(5) Uani 1 1 d . F 2
H14C H 0.5073 0.8400 0.8225 0.092 Uiso 1 1 calc R F 2
C142 C 0.5104(10) 0.7700(8) 0.8398(4) 0.079(5) Uani 1 1 d . F 2
H14D H 0.5140 0.7785 0.8643 0.095 Uiso 1 1 calc R F 2
C143 C 0.5082(9) 0.7211(7) 0.8298(4) 0.076(5) Uani 1 1 d . F 2
H14E H 0.5100 0.6956 0.8473 0.092 Uiso 1 1 calc R F 2
C144 C 0.5032(8) 0.7085(5) 0.7936(4) 0.056(4) Uani 1 1 d . F 2
H14F H 0.5008 0.6745 0.7865 0.067 Uiso 1 1 calc R F 2
C145 C 0.2030(13) 0.6360(9) 0.6848(6) 0.110(7) Uiso 1 1 d . F 2
N5 N 0.1552(15) 0.5916(12) 0.6849(8) 0.085(6) Uiso 0.600(18) 1 d P G 1
C146 C 0.125(2) 0.5792(17) 0.7150(12) 0.140(12) Uiso 0.600(18) 1 d P G 1
H14M H 0.1532 0.5953 0.7362 0.210 Uiso 0.600(18) 1 calc PR G 1
H14R H 0.1263 0.5430 0.7183 0.210 Uiso 0.600(18) 1 calc PR G 1
H14S H 0.0735 0.5907 0.7117 0.210 Uiso 0.600(18) 1 calc PR G 1
C147 C 0.126(2) 0.5732(15) 0.6472(10) 0.121(11) Uiso 0.600(18) 1 d P G 1
H14T H 0.0953 0.5434 0.6483 0.181 Uiso 0.600(18) 1 calc PR G 1
H14U H 0.1668 0.5651 0.6351 0.181 Uiso 0.600(18) 1 calc PR G 1
H14V H 0.0954 0.5994 0.6338 0.181 Uiso 0.600(18) 1 calc PR G 1
N5B N 0.139(2) 0.6143(17) 0.6915(11) 0.085(6) Uiso 0.400(18) 1 d P F 2
C14B C 0.080(3) 0.631(2) 0.7087(17) 0.140(12) Uiso 0.400(18) 1 d P F 2
H14G H 0.0834 0.6672 0.7119 0.210 Uiso 0.400(18) 1 calc PR G 2
H14H H 0.0842 0.6147 0.7320 0.210 Uiso 0.400(18) 1 calc PR G 2
H14I H 0.0328 0.6224 0.6939 0.210 Uiso 0.400(18) 1 calc PR G 2
C14C C 0.146(3) 0.555(2) 0.6819(17) 0.121(11) Uiso 0.400(18) 1 d P F 2
H14J H 0.1858 0.5502 0.6684 0.181 Uiso 0.400(18) 1 calc PR G 2
H14K H 0.0993 0.5435 0.6675 0.181 Uiso 0.400(18) 1 calc PR G 2
H14L H 0.1559 0.5355 0.7041 0.181 Uiso 0.400(18) 1 calc PR G 2
C148 C 0.4126(8) 0.8867(6) 0.7075(4) 0.056(4) Uiso 1 1 d . F .
H14Q H 0.3707 0.8741 0.7159 0.067 Uiso 1 1 calc R . .
C149 C 0.3625(15) 0.9673(11) 0.7154(8) 0.162(10) Uiso 1 1 d . F .
H14N H 0.3284 0.9473 0.7267 0.242 Uiso 1 1 calc R . .
H14O H 0.3352 0.9834 0.6940 0.242 Uiso 1 1 calc R . .
H14P H 0.3854 0.9928 0.7322 0.242 Uiso 1 1 calc R . .
C150 C 0.4776(13) 0.9564(9) 0.6886(6) 0.128(8) Uiso 1 1 d . F .
H15B H 0.5116 0.9298 0.6845 0.193 Uiso 1 1 calc R . .
H15C H 0.5044 0.9819 0.7042 0.193 Uiso 1 1 calc R . .
H15D H 0.4559 0.9715 0.6657 0.193 Uiso 1 1 calc R . .
N3 N -0.0058(12) 0.6200(9) 0.8297(7) 0.074(5) Uiso 0.596(16) 1 d P H 1
C104 C 0.012(4) 0.626(3) 0.787(2) 0.25(3) Uiso 0.596(16) 1 d P H 1
H10L H 0.0191 0.5927 0.7776 0.381 Uiso 0.596(16) 1 calc PR H 1
H10M H 0.0572 0.6456 0.7880 0.381 Uiso 0.596(16) 1 calc PR H 1
H10N H -0.0291 0.6427 0.7723 0.381 Uiso 0.596(16) 1 calc PR H 1
C105 C -0.0013(18) 0.5831(12) 0.8544(9) 0.096(8) Uiso 0.596(16) 1 d P H 1
H10O H -0.0152 0.5962 0.8764 0.144 Uiso 0.596(16) 1 calc PR H 1
H10P H 0.0494 0.5705 0.8597 0.144 Uiso 0.596(16) 1 calc PR H 1
H10Q H -0.0347 0.5559 0.8451 0.144 Uiso 0.596(16) 1 calc PR H 1
N3B N -0.0186(19) 0.6503(14) 0.8093(10) 0.074(5) Uiso 0.404(16) 1 d PD D 2
C10B C -0.033(5) 0.687(3) 0.780(2) 0.25(3) Uiso 0.404(16) 1 d PD D 2
H10D H -0.0380 0.7201 0.7892 0.381 Uiso 0.404(16) 1 calc PR H 2
H10U H -0.0786 0.6775 0.7634 0.381 Uiso 0.404(16) 1 calc PR H 2
H10V H 0.0082 0.6862 0.7663 0.381 Uiso 0.404(16) 1 calc PR H 2
C10C C -0.002(3) 0.604(2) 0.8002(16) 0.096(8) Uiso 0.404(16) 1 d P D 2
H10R H 0.0037 0.5828 0.8213 0.144 Uiso 0.404(16) 1 calc PR H 2
H10S H 0.0446 0.6052 0.7910 0.144 Uiso 0.404(16) 1 calc PR H 2
H10T H -0.0412 0.5916 0.7818 0.144 Uiso 0.404(16) 1 calc PR H 2
O13 O -0.2163(5) 0.8676(3) 0.6107(2) 0.054(2) Uani 1 1 d D I 2
N1 N -0.1868(7) 0.7860(5) 0.6127(4) 0.078(4) Uani 1 1 d D I 2
C61 C -0.1769(9) 0.8322(4) 0.6223(5) 0.077(5) Uani 1 1 d D I 2
H61A H -0.1351 0.8395 0.6400 0.093 Uiso 1 1 calc R I 2
C62 C -0.2506(11) 0.7697(7) 0.5891(5) 0.117(8) Uani 1 1 d D I 2
H62A H -0.2812 0.7987 0.5805 0.175 Uiso 1 1 calc R I 2
H62B H -0.2788 0.7470 0.6017 0.175 Uiso 1 1 calc R I 2
H62C H -0.2360 0.7524 0.5687 0.175 Uiso 1 1 calc R I 2
C63 C -0.1376(11) 0.7490(6) 0.6270(6) 0.132(9) Uani 1 1 d D I 2
H63A H -0.0957 0.7642 0.6429 0.159 Uiso 1 1 calc R I 2
H63B H -0.1199 0.7312 0.6077 0.199 Uiso 1 1 calc R I 2
H63C H -0.1624 0.7255 0.6407 0.199 Uiso 1 1 calc R I 2
O19 O 0.2784(16) 0.0003(13) 0.1097(9) 0.318(16) Uiso 1 1 d D J 2
N7 N 0.1747(13) 0.0398(10) 0.1140(6) 0.185(10) Uiso 1 1 d D J 2
C151 C 0.214(2) 0.011(2) 0.0973(11) 0.37(3) Uiso 1 1 d D J 2
H15E H 0.1916 -0.0033 0.0750 0.439 Uiso 1 1 calc R J 2
C152 C 0.2022(18) 0.0589(14) 0.1487(8) 0.247(18) Uiso 1 1 d D J 2
H15F H 0.2494 0.0429 0.1583 0.371 Uiso 1 1 calc R J 2
H15G H 0.1668 0.0519 0.1645 0.371 Uiso 1 1 calc R J 2
H15H H 0.2094 0.0950 0.1473 0.371 Uiso 1 1 calc R J 2
C153 C 0.1083(14) 0.0592(11) 0.0965(7) 0.176(12) Uiso 1 1 d D J 2
H15I H 0.0950 0.0435 0.0730 0.264 Uiso 1 1 calc R J 2
H15J H 0.1131 0.0953 0.0935 0.264 Uiso 1 1 calc R J 2
H15K H 0.0697 0.0525 0.1106 0.264 Uiso 1 1 calc R J 2
O20 O 0.8772(16) 0.4538(11) 0.4579(8) 0.248(12) Uiso 1 1 d D K 2
N8 N 0.8058(16) 0.4426(11) 0.4977(8) 0.187(10) Uiso 1 1 d D K 2
C154 C 0.8385(19) 0.4238(13) 0.4712(9) 0.199(14) Uiso 1 1 d D K 2
H15L H 0.8322 0.3902 0.4635 0.239 Uiso 1 1 calc R K 2
C155 C 0.809(2) 0.4935(14) 0.5095(11) 0.27(2) Uiso 1 1 d D K 2
H15M H 0.8398 0.5127 0.4958 0.402 Uiso 1 1 calc R K 2
H15N H 0.8303 0.4950 0.5349 0.402 Uiso 1 1 calc R K 2
H15O H 0.7592 0.5076 0.5056 0.402 Uiso 1 1 calc R K 2
C156 C 0.768(2) 0.4083(13) 0.5161(10) 0.230(17) Uiso 1 1 d D K 2
H15P H 0.7730 0.3746 0.5068 0.345 Uiso 1 1 calc R K 2
H15Q H 0.7156 0.4173 0.5126 0.345 Uiso 1 1 calc R K 2
H15R H 0.7887 0.4092 0.5417 0.345 Uiso 1 1 calc R K 2
O21 O 0.129(2) 0.4183(19) 0.2899(13) 0.213(19) Uiso 0.50 1 d PD L 2
N9 N 0.2477(14) 0.4140(11) 0.2981(7) 0.085(8) Uiso 0.50 1 d PD L 2
C157 C 0.188(2) 0.411(2) 0.3117(13) 0.16(2) Uiso 0.50 1 d PD L 2
H15S H 0.1892 0.4036 0.3362 0.190 Uiso 0.50 1 calc PR L 2
C158 C 0.2548(19) 0.3979(14) 0.2643(8) 0.089(11) Uiso 0.50 1 d PD L 2
H15T H 0.2058 0.3922 0.2501 0.134 Uiso 0.50 1 calc PR L 2
H15U H 0.2830 0.3668 0.2662 0.134 Uiso 0.50 1 calc PR L 2
H15V H 0.2806 0.4234 0.2528 0.134 Uiso 0.50 1 calc PR L 2
C159 C 0.3094(9) 0.4248(7) 0.3225(4) 0.135(17) Uiso 0.50 1 d PD L 2
H15W H 0.2951 0.4350 0.3451 0.203 Uiso 0.50 1 calc PR L 2
H15X H 0.3366 0.4519 0.3135 0.203 Uiso 0.50 1 calc PR L 2
H15Y H 0.3408 0.3951 0.3266 0.203 Uiso 0.50 1 calc PR L 2
O22 O 0.0173(9) 0.2429(7) 0.4619(4) 0.173(14) Uiso 0.50 1 d PRD L 2
N10 N 0.0565(9) 0.1681(7) 0.4726(4) 0.053(6) Uiso 0.50 1 d PRD L 2
C160 C 0.0743(9) 0.2155(7) 0.4608(4) 0.145(18) Uiso 0.50 1 d PRD L 2
H16A H 0.1189 0.2252 0.4535 0.174 Uiso 0.50 1 calc PR L 2
C161 C -0.0077(17) 0.1469(14) 0.4737(11) 0.103(12) Uiso 0.50 1 d PD L 2
H16B H -0.0463 0.1725 0.4711 0.154 Uiso 0.50 1 calc PR L 2
H16C H -0.0055 0.1298 0.4967 0.154 Uiso 0.50 1 calc PR L 2
H16D H -0.0190 0.1226 0.4542 0.154 Uiso 0.50 1 calc PR L 2
C162 C 0.1177(18) 0.1388(14) 0.4739(11) 0.106(13) Uiso 0.50 1 d PD L 2
H16E H 0.1607 0.1600 0.4730 0.159 Uiso 0.50 1 calc PR L 2
H16F H 0.1104 0.1160 0.4534 0.159 Uiso 0.50 1 calc PR L 2
H16G H 0.1259 0.1195 0.4961 0.159 Uiso 0.50 1 calc PR L 2
O23 O 0.6751(19) 0.0375(13) 0.3833(9) 0.148(12) Uiso 0.50 1 d PD M 2
N11 N 0.7051(10) 0.1058(7) 0.4142(5) 0.038(5) Uiso 0.50 1 d PD M 2
C163 C 0.718(2) 0.0644(13) 0.4018(11) 0.110(13) Uiso 0.50 1 d PD M 2
H16H H 0.7668 0.0526 0.4078 0.133 Uiso 0.50 1 calc PR M 2
C164 C 0.6362(17) 0.1172(13) 0.4037(10) 0.090(11) Uiso 0.50 1 d PD M 2
H16I H 0.6113 0.0898 0.3893 0.134 Uiso 0.50 1 calc PR M 2
H16J H 0.6326 0.1477 0.3894 0.134 Uiso 0.50 1 calc PR M 2
H16K H 0.6128 0.1225 0.4247 0.134 Uiso 0.50 1 calc PR M 2
C165 C 0.7557(19) 0.1298(13) 0.4333(10) 0.095(11) Uiso 0.50 1 d PD M 2
H16L H 0.8014 0.1103 0.4365 0.142 Uiso 0.50 1 calc PR M 2
H16M H 0.7422 0.1363 0.4567 0.142 Uiso 0.50 1 calc PR M 2
H16N H 0.7632 0.1615 0.4217 0.142 Uiso 0.50 1 calc PR M 2
O24 O 0.608(2) 0.0661(14) 0.1855(11) 0.319(17) Uiso 1 1 d D N 2
N12 N 0.4983(18) 0.0537(12) 0.1674(9) 0.203(11) Uiso 1 1 d D N 2
C166 C 0.562(2) 0.0676(17) 0.1557(11) 0.26(2) Uiso 1 1 d D N 2
H16O H 0.5704 0.0758 0.1324 0.309 Uiso 1 1 calc R N 2
C167 C 0.481(3) 0.0352(18) 0.1992(12) 0.31(3) Uiso 1 1 d D N 2
H16P H 0.5265 0.0295 0.2164 0.472 Uiso 1 1 calc R N 2
H16Q H 0.4541 0.0037 0.1945 0.472 Uiso 1 1 calc R N 2
H16R H 0.4502 0.0595 0.2091 0.472 Uiso 1 1 calc R N 2
C168 C 0.435(3) 0.062(2) 0.1410(13) 0.36(3) Uiso 1 1 d D N 2
H16S H 0.4505 0.0729 0.1189 0.544 Uiso 1 1 calc R N 2
H16T H 0.4044 0.0875 0.1493 0.544 Uiso 1 1 calc R N 2
H16U H 0.4073 0.0307 0.1366 0.544 Uiso 1 1 calc R N 2
O25 O -0.0653(16) 0.3558(11) 0.5644(8) 0.251(12) Uiso 1 1 d D O 2
N13 N -0.0005(17) 0.3811(13) 0.5272(8) 0.198(11) Uiso 1 1 d D O 2
C169 C -0.036(3) 0.3424(19) 0.5387(14) 0.37(4) Uiso 1 1 d D O 2
H16V H -0.0386 0.3098 0.5288 0.442 Uiso 1 1 calc R O 2
C170 C 0.019(3) 0.4309(17) 0.5363(14) 0.36(3) Uiso 1 1 d D O 2
H17A H 0.0007 0.4399 0.5582 0.545 Uiso 1 1 calc R O 2
H17B H -0.0034 0.4529 0.5168 0.545 Uiso 1 1 calc R O 2
H17C H 0.0725 0.4344 0.5402 0.545 Uiso 1 1 calc R O 2
C171 C 0.031(3) 0.365(2) 0.4976(14) 0.41(4) Uiso 1 1 d D O 2
H17D H 0.0169 0.3299 0.4920 0.608 Uiso 1 1 calc R O 2
H17E H 0.0849 0.3670 0.5036 0.608 Uiso 1 1 calc R O 2
H17F H 0.0133 0.3857 0.4768 0.608 Uiso 1 1 calc R O 2
O27 O 0.110(3) 0.8541(15) 0.7506(16) 0.28(3) Uiso 0.50 1 d PD P 1
N15 N 0.042(2) 0.7865(14) 0.7296(6) 0.20(2) Uiso 0.50 1 d PD P 1
C175 C 0.0996(16) 0.8152(14) 0.7335(9) 0.132(16) Uiso 0.50 1 d PD P 1
H17T H 0.1384 0.8049 0.7218 0.158 Uiso 0.50 1 calc PR P 1
C176 C 0.023(2) 0.7585(17) 0.7584(8) 0.151(19) Uiso 0.50 1 d PD P 1
H17N H 0.0448 0.7740 0.7811 0.227 Uiso 0.50 1 calc PR P 1
H17O H 0.0411 0.7243 0.7576 0.227 Uiso 0.50 1 calc PR P 1
H17P H -0.0310 0.7580 0.7563 0.227 Uiso 0.50 1 calc PR P 1
C177 C 0.0068(9) 0.7721(7) 0.6957(5) 0.41(7) Uiso 0.50 1 d PD P 1
H17Q H 0.0236 0.7931 0.6776 0.621 Uiso 0.50 1 calc PR P 1
H17R H -0.0465 0.7758 0.6940 0.621 Uiso 0.50 1 calc PR P 1
H17S H 0.0184 0.7371 0.6915 0.621 Uiso 0.50 1 calc PR P 1
O28 O 0.2463(9) 0.9083(7) 0.7515(5) 0.196(17) Uiso 0.50 1 d PR P 2
O26 O 0.8040(9) 0.4156(7) 0.1769(5) 0.092(7) Uiso 0.50 1 d PRD P 2
N14 N 0.7957(9) 0.3848(7) 0.1231(5) 0.19(2) Uiso 0.50 1 d PRD P 2
C172 C 0.8132(9) 0.4214(7) 0.1460(5) 0.146(19) Uiso 0.50 1 d PRD P 2
H17M H 0.8326 0.4517 0.1388 0.175 Uiso 0.50 1 calc PR P 2
C173 C 0.741(4) 0.358(2) 0.1315(15) 0.29(5) Uiso 0.50 1 d PD P 2
H17G H 0.7441 0.3568 0.1575 0.436 Uiso 0.50 1 calc PR P 2
H17H H 0.7438 0.3234 0.1226 0.436 Uiso 0.50 1 calc PR P 2
H17I H 0.6934 0.3723 0.1205 0.436 Uiso 0.50 1 calc PR P 2
C174 C 0.803(6) 0.397(4) 0.0917(14) 0.36(6) Uiso 0.50 1 d PD P 2
H17J H 0.8441 0.4201 0.0928 0.545 Uiso 0.50 1 calc PR P 2
H17K H 0.7572 0.4134 0.0798 0.545 Uiso 0.50 1 calc PR P 2
H17L H 0.8116 0.3672 0.0783 0.545 Uiso 0.50 1 calc PR P 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C44 Rh1 O5 93.7(4) . . ?
C44 Rh1 O1 177.9(4) . . ?
O5 Rh1 O1 84.3(3) . . ?
C44 Rh1 P1 88.1(4) . . ?
O5 Rh1 P1 174.8(2) . . ?
O1 Rh1 P1 93.9(2) . . ?
C44 Rh1 O13 95.1(4) . . ?
O5 Rh1 O13 83.6(3) . . ?
O1 Rh1 O13 84.2(3) . . ?
P1 Rh1 O13 101.1(3) . . ?
C44 Rh1 Rh2 96.1(3) . . ?
O5 Rh1 Rh2 87.2(2) . . ?
O1 Rh1 Rh2 84.3(2) . . ?
P1 Rh1 Rh2 87.81(10) . . ?
O13 Rh1 Rh2 165.9(2) . . ?
C26 Rh2 O2 90.6(4) . . ?
C26 Rh2 O6 174.3(4) . . ?
O2 Rh2 O6 83.9(3) . . ?
C26 Rh2 P2 90.7(3) . . ?
O2 Rh2 P2 175.3(2) . . ?
O6 Rh2 P2 94.9(2) . . ?
C26 Rh2 O14 95.0(4) . . ?
O2 Rh2 O14 86.7(3) . . ?
O6 Rh2 O14 83.1(3) . . ?
P2 Rh2 O14 97.6(2) . . ?
C26 Rh2 Rh1 97.5(3) . . ?
O2 Rh2 Rh1 86.8(2) . . ?
O6 Rh2 Rh1 83.8(2) . . ?
P2 Rh2 Rh1 88.62(10) . . ?
O14 Rh2 Rh1 165.9(2) . . ?
C86 Rh3 O9 93.6(4) . . ?
C86 Rh3 O3 176.4(4) . . ?
O9 Rh3 O3 83.3(3) . . ?
C86 Rh3 P3 86.3(4) . . ?
O9 Rh3 P3 176.0(3) . . ?
O3 Rh3 P3 97.0(2) . . ?
C86 Rh3 O15 91.3(5) . . ?
O9 Rh3 O15 84.1(4) . . ?
O3 Rh3 O15 86.6(4) . . ?
P3 Rh3 O15 99.9(3) . . ?
C86 Rh3 Rh4 97.0(4) . . ?
O9 Rh3 Rh4 86.6(2) . . ?
O3 Rh3 Rh4 84.7(2) . . ?
P3 Rh3 Rh4 89.45(9) . . ?
O15 Rh3 Rh4 167.9(3) . . ?
C68 Rh4 O4 92.2(3) . . ?
C68 Rh4 O10 175.2(3) . . ?
O4 Rh4 O10 83.1(3) . . ?
C68 Rh4 P4 89.5(3) . . ?
O4 Rh4 P4 175.1(2) . . ?
O10 Rh4 P4 95.2(3) . . ?
C68 Rh4 O16 97.0(3) . . ?
O4 Rh4 O16 87.2(3) . . ?
O10 Rh4 O16 81.9(3) . . ?
P4 Rh4 O16 97.2(3) . . ?
C68 Rh4 Rh3 96.3(3) . . ?
O4 Rh4 Rh3 86.9(2) . . ?
O10 Rh4 Rh3 84.5(2) . . ?
P4 Rh4 Rh3 88.35(11) . . ?
O16 Rh4 Rh3 165.6(2) . . ?
C128 Rh5 O11 88.9(4) . . ?
C128 Rh5 P5 89.8(3) . . ?
O11 Rh5 P5 175.3(2) . . ?
C128 Rh5 O7 172.7(4) . . ?
O11 Rh5 O7 83.8(3) . . ?
P5 Rh5 O7 97.5(2) . . ?
C128 Rh5 O17 94.9(4) . . ?
O11 Rh5 O17 85.8(3) . . ?
P5 Rh5 O17 98.7(3) . . ?
O7 Rh5 O17 84.3(3) . . ?
C128 Rh5 Rh6 95.6(3) . . ?
O11 Rh5 Rh6 86.5(2) . . ?
P5 Rh5 Rh6 89.17(9) . . ?
O7 Rh5 Rh6 84.2(2) . . ?
O17 Rh5 Rh6 166.8(2) . . ?
C110 Rh6 O8 94.3(4) . . ?
C110 Rh6 O12 176.6(4) . . ?
O8 Rh6 O12 82.4(3) . . ?
C110 Rh6 P6 90.6(3) . . ?
O8 Rh6 P6 173.7(2) . . ?
O12 Rh6 P6 92.7(2) . . ?
C110 Rh6 O18 91.7(4) . . ?
O8 Rh6 O18 83.7(3) . . ?
O12 Rh6 O18 86.8(3) . . ?
P6 Rh6 O18 100.1(2) . . ?
C110 Rh6 Rh5 96.3(3) . . ?
O8 Rh6 Rh5 86.5(2) . . ?
O12 Rh6 Rh5 84.6(2) . . ?
P6 Rh6 Rh5 89.08(9) . . ?
O18 Rh6 Rh5 167.7(2) . . ?
C36B P1 C25 101.5(5) . . ?
C36B P1 C37 102.2(4) . . ?
C25 P1 C37 105.2(6) . . ?
C25 P1 C36 108.0(5) . . ?
C37 P1 C36 103.8(4) . . ?
C36B P1 Rh1 121.9(3) . . ?
C25 P1 Rh1 113.3(5) . . ?
C37 P1 Rh1 110.9(4) . . ?
C36 P1 Rh1 114.7(3) . . ?
C55B P2 C43 106.5(8) . . ?
C55B P2 C49 101.2(9) . . ?
C43 P2 C49 103.2(6) . . ?
C43 P2 C55 103(5) . . ?
C49 P2 C55 106(5) . . ?
C55B P2 Rh2 109.2(8) . . ?
C43 P2 Rh2 112.5(4) . . ?
C49 P2 Rh2 122.7(4) . . ?
C55 P2 Rh2 108(5) . . ?
C67 P3 C79 106.3(5) . . ?
C67 P3 C73 106.4(6) . . ?
C79 P3 C73 100.3(5) . . ?
C67 P3 Rh3 111.6(4) . . ?
C79 P3 Rh3 114.4(3) . . ?
C73 P3 Rh3 116.6(4) . . ?
C85 P4 C91 105.5(7) . . ?
C85 P4 C97 104.4(7) . . ?
C91 P4 C97 102.5(8) . . ?
C85 P4 Rh4 112.8(5) . . ?
C91 P4 Rh4 119.0(5) . . ?
C97 P4 Rh4 111.3(6) . . ?
C109 P5 C121 104.4(6) . . ?
C109 P5 C115 105.2(6) . . ?
C121 P5 C115 101.1(6) . . ?
C109 P5 Rh5 112.9(4) . . ?
C121 P5 Rh5 117.5(4) . . ?
C115 P5 Rh5 114.2(4) . . ?
C127 P6 C139 107.5(6) . . ?
C127 P6 C133 101.8(6) . . ?
C139 P6 C133 102.1(6) . . ?
C127 P6 Rh6 112.2(4) . . ?
C139 P6 Rh6 109.8(4) . . ?
C133 P6 Rh6 122.3(4) . . ?
C1 O1 Rh1 120.4(7) . . ?
C1 O2 Rh2 119.6(7) . . ?
C8 O3 Rh3 120.4(7) . . ?
C8 O4 Rh4 117.9(7) . . ?
C9 O5 Rh1 117.9(7) . . ?
C9 O6 Rh2 122.4(8) . . ?
C16 O7 Rh5 118.5(8) . . ?
C16 O8 Rh6 117.3(7) . . ?
C17 O9 Rh3 117.1(8) . . ?
C17 O10 Rh4 120.6(8) . . ?
C24 O11 Rh5 118.2(7) . . ?
C24 O12 Rh6 119.2(7) . . ?
C64 O14 Rh2 113.9(9) . . ?
C103 O15 Rh3 119.1(13) . . ?
C106 O16 Rh4 111.5(9) . . ?
C145 O17 Rh5 115.9(14) . . ?
C148 O18 Rh6 116.6(9) . . ?
C64 N2 C65 121.7(14) . . ?
C64 N2 C66 120.8(16) . . ?
C65 N2 C66 117.3(15) . . ?
C106 N4 C107 120.7(15) . . ?
C106 N4 C108 123.3(15) . . ?
C107 N4 C108 116.1(16) . . ?
C148 N6 C149 120.3(19) . . ?
C148 N6 C150 118.7(16) . . ?
C149 N6 C150 120.4(18) . . ?
O2 C1 O1 125.1(10) . . ?
O2 C1 C2 116.1(10) . . ?
O1 C1 C2 118.8(11) . . ?
C7 C2 C3 117.0(11) . . ?
C7 C2 C1 120.1(11) . . ?
C3 C2 C1 122.9(10) . . ?
C4 C3 C2 120.9(11) . . ?
C3 C4 C5 120.9(12) . . ?
C6 C5 C4 118.1(11) . . ?
C6 C5 C8 121.5(11) . . ?
C4 C5 C8 120.4(11) . . ?
C5 C6 C7 121.4(12) . . ?
C2 C7 C6 121.4(12) . . ?
O3 C8 O4 125.2(10) . . ?
O3 C8 C5 119.5(10) . . ?
O4 C8 C5 115.3(10) . . ?
O5 C9 O6 124.1(11) . . ?
O5 C9 C10 119.1(11) . . ?
O6 C9 C10 116.8(11) . . ?
C15 C10 C11 118.4(12) . . ?
C15 C10 C9 120.6(11) . . ?
C11 C10 C9 121.0(12) . . ?
C10 C11 C12 120.3(12) . . ?
C13 C12 C11 121.8(12) . . ?
C14 C13 C12 117.2(11) . . ?
C14 C13 C16 120.7(12) . . ?
C12 C13 C16 122.1(11) . . ?
C13 C14 C15 122.1(12) . . ?
C10 C15 C14 120.1(12) . . ?
O7 C16 O8 128.4(12) . . ?
O7 C16 C13 116.1(11) . . ?
O8 C16 C13 115.4(11) . . ?
O10 C17 O9 126.4(11) . . ?
O10 C17 C18 118.1(11) . . ?
O9 C17 C18 115.4(11) . . ?
C19 C18 C23 119.7(12) . . ?
C19 C18 C17 120.3(11) . . ?
C23 C18 C17 120.0(12) . . ?
C18 C19 C20 120.6(11) . . ?
C21 C20 C19 119.5(12) . . ?
C20 C21 C22 120.3(11) . . ?
C20 C21 C24 121.1(11) . . ?
C22 C21 C24 118.6(11) . . ?
C23 C22 C21 119.5(11) . . ?
C18 C23 C22 120.4(12) . . ?
O11 C24 O12 126.5(11) . . ?
O11 C24 C21 115.9(11) . . ?
O12 C24 C21 117.6(10) . . ?
C26 C25 C30 121.1(11) . . ?
C26 C25 P1 115.0(9) . . ?
C30 C25 P1 123.6(9) . . ?
C25 C26 C27 115.4(12) . . ?
C25 C26 Rh2 124.0(9) . . ?
C27 C26 Rh2 120.6(9) . . ?
C28 C27 C26 122.9(13) . . ?
C27 C28 C29 119.0(14) . . ?
C30 C29 C28 120.6(13) . . ?
C29 C30 C25 120.7(10) . . ?
C32 C31 C36 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C31 C36 C35 120.0 . . ?
C31 C36 P1 122.5(2) . . ?
C35 C36 P1 117.4(2) . . ?
C36B C31B C32B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C31B C36B C35B 120.0 . . ?
C31B C36B P1 119.8(3) . . ?
C35B C36B P1 120.2(3) . . ?
C38 C37 C42 120.0 . . ?
C38 C37 P1 122.5(6) . . ?
C42 C37 P1 117.5(6) . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C40 C41 C42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C48 C43 C44 121.0(12) . . ?
C48 C43 P2 122.8(11) . . ?
C44 C43 P2 116.1(8) . . ?
C43 C44 C45 117.2(11) . . ?
C43 C44 Rh1 123.4(8) . . ?
C45 C44 Rh1 119.4(10) . . ?
C46 C45 C44 121.1(15) . . ?
C45 C46 C47 122.3(14) . . ?
C46 C47 C48 116.5(13) . . ?
C43 C48 C47 121.8(14) . . ?
C50 C49 C54 118.6(13) . . ?
C50 C49 P2 117.5(10) . . ?
C54 C49 P2 123.8(11) . . ?
C49 C50 C51 118.4(14) . . ?
C52 C51 C50 121.2(15) . . ?
C53 C52 C51 119.5(16) . . ?
C52 C53 C54 121.5(15) . . ?
C49 C54 C53 120.7(15) . . ?
C56 C55 C60 120.00(11) . . ?
C56 C55 P2 124(8) . . ?
C60 C55 P2 113(8) . . ?
C57 C56 C55 120.00(12) . . ?
C56 C57 C58 120.0 . . ?
C59 C58 C57 120.00(10) . . ?
C58 C59 C60 120.00(15) . . ?
C59 C60 C55 120.0 . . ?
C56B C55B C60B 120.0 . . ?
C56B C55B P2 121.8(12) . . ?
C60B C55B P2 118.1(12) . . ?
C55B C56B C57B 120.0 . . ?
C58B C57B C56B 120.0 . . ?
C57B C58B C59B 120.0 . . ?
C60B C59B C58B 120.0 . . ?
C59B C60B C55B 120.0 . . ?
O14 C64 N2 125.2(15) . . ?
C68 C67 C72 120.6(11) . . ?
C68 C67 P3 117.7(8) . . ?
C72 C67 P3 121.6(10) . . ?
C69 C68 C67 118.0(10) . . ?
C69 C68 Rh4 119.2(8) . . ?
C67 C68 Rh4 122.8(7) . . ?
C70 C69 C68 124.0(13) . . ?
C69 C70 C71 118.4(13) . . ?
C70 C71 C72 119.9(12) . . ?
C67 C72 C71 119.0(13) . . ?
C78 C73 C74 118.0(13) . . ?
C78 C73 P3 120.4(11) . . ?
C74 C73 P3 121.2(11) . . ?
C73 C74 C75 120.2(14) . . ?
C76 C75 C74 119.5(14) . . ?
C77 C76 C75 120.5(14) . . ?
C76 C77 C78 119.1(15) . . ?
C73 C78 C77 122.6(14) . . ?
C80 C79 C84 120.0 . . ?
C80 C79 P3 121.9(6) . . ?
C84 C79 P3 118.1(6) . . ?
C79 C80 C81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C83 C82 C81 120.0 . . ?
C82 C83 C84 120.0 . . ?
C83 C84 C79 120.0 . . ?
C90 C85 C86 121.0(14) . . ?
C90 C85 P4 122.5(12) . . ?
C86 C85 P4 116.5(9) . . ?
C85 C86 C87 114.7(12) . . ?
C85 C86 Rh3 122.5(9) . . ?
C87 C86 Rh3 122.8(10) . . ?
C88 C87 C86 124.3(15) . . ?
C87 C88 C89 119.9(15) . . ?
C90 C89 C88 119.6(15) . . ?
C89 C90 C85 120.2(16) . . ?
C92 C91 C96 120.0(15) . . ?
C92 C91 P4 121.6(14) . . ?
C96 C91 P4 118.4(11) . . ?
C91 C92 C93 118(2) . . ?
C94 C93 C92 120(2) . . ?
C95 C94 C93 122(2) . . ?
C94 C95 C96 119(2) . . ?
C95 C96 C91 121.1(17) . . ?
C98 C97 C102 119.7(19) . . ?
C98 C97 P4 118.9(14) . . ?
C102 C97 P4 120.8(16) . . ?
C97 C98 C99 122.4(19) . . ?
C100 C99 C98 117(3) . . ?
C99 C100 C101 123(3) . . ?
C102 C101 C100 119(4) . . ?
C97 C102 C101 118(3) . . ?
O15 C103 N3B 158(3) . . ?
O16 C106 N4 128.2(14) . . ?
C114 C109 C110 120.7(11) . . ?
C114 C109 P5 123.3(9) . . ?
C110 C109 P5 116.0(8) . . ?
C111 C110 C109 116.2(10) . . ?
C111 C110 Rh6 120.5(8) . . ?
C109 C110 Rh6 123.3(8) . . ?
C112 C111 C110 122.6(12) . . ?
C111 C112 C113 120.0(13) . . ?
C114 C113 C112 119.6(13) . . ?
C113 C114 C109 120.9(12) . . ?
C116 C115 C120 118.4(13) . . ?
C116 C115 P5 119.0(10) . . ?
C120 C115 P5 122.6(11) . . ?
C115 C116 C117 120.1(14) . . ?
C118 C117 C116 120.3(15) . . ?
C117 C118 C119 120.5(15) . . ?
C120 C119 C118 119.1(15) . . ?
C119 C120 C115 121.5(15) . . ?
C126 C121 C122 117.5(12) . . ?
C126 C121 P5 121.4(11) . . ?
C122 C121 P5 120.8(10) . . ?
C123 C122 C121 120.7(14) . . ?
C122 C123 C124 120.3(15) . . ?
C125 C124 C123 119.3(14) . . ?
C124 C125 C126 120.5(15) . . ?
C125 C126 C121 121.7(15) . . ?
C128 C127 C132 122.1(12) . . ?
C128 C127 P6 116.3(9) . . ?
C132 C127 P6 121.5(10) . . ?
C127 C128 C129 116.0(12) . . ?
C127 C128 Rh5 125.0(9) . . ?
C129 C128 Rh5 118.9(10) . . ?
C128 C129 C130 122.6(12) . . ?
C131 C130 C129 120.0(12) . . ?
C130 C131 C132 118.8(12) . . ?
C131 C132 C127 120.3(13) . . ?
C138 C133 C134 117.1(13) . . ?
C138 C133 P6 123.5(11) . . ?
C134 C133 P6 119.2(10) . . ?
C135 C134 C133 120.2(15) . . ?
C134 C135 C136 122.0(16) . . ?
C137 C136 C135 118.5(16) . . ?
C136 C137 C138 120.8(16) . . ?
C133 C138 C137 121.3(15) . . ?
C140 C139 C144 119.1(12) . . ?
C140 C139 P6 118.8(10) . . ?
C144 C139 P6 122.1(10) . . ?
C139 C140 C141 118.4(14) . . ?
C142 C141 C140 122.2(15) . . ?
C141 C142 C143 120.3(15) . . ?
C142 C143 C144 119.8(16) . . ?
C139 C144 C143 120.2(14) . . ?
O17 C145 N5B 142(3) . . ?
C146 N5 C147 124(3) . . ?
C145 N5B C14B 134(5) . . ?
C145 N5B C14C 105(4) . . ?
C14B N5B C14C 120(4) . . ?
O18 C148 N6 126.1(15) . . ?
C105 N3 C104 136(4) . . ?
C103 N3B C10C 134(4) . . ?
C103 N3B C10B 109(5) . . ?
C10C N3B C10B 115(6) . . ?
C61 O13 Rh1 114.5(8) . . ?
C61 N1 C63 121.5(14) . . ?
C61 N1 C62 122.1(14) . . ?
C63 N1 C62 116.2(13) . . ?
O13 C61 N1 126.3(15) . . ?
C151 N7 C153 120.6(18) . . ?
C151 N7 C152 122.1(17) . . ?
C153 N7 C152 116.7(17) . . ?
O19 C151 N7 122(2) . . ?
C154 N8 C156 117(3) . . ?
C154 N8 C155 126(3) . . ?
C156 N8 C155 118(3) . . ?
O20 C154 N8 115(3) . . ?
C157 N9 C159 114(3) . . ?
C157 N9 C158 125(3) . . ?
C159 N9 C158 120(3) . . ?
O21 C157 N9 115(4) . . ?
C161 N10 C162 119(3) . . ?
C161 N10 C160 131.3(19) . . ?
C162 N10 C160 107.1(18) . . ?
O22 C160 N10 105.6 . . ?
C163 N11 C165 121(3) . . ?
C163 N11 C164 109(3) . . ?
C165 N11 C164 130(3) . . ?
O23 C163 N11 128(4) . . ?
C166 N12 C167 135(4) . . ?
C166 N12 C168 112(3) . . ?
C167 N12 C168 113(3) . . ?
O24 C166 N12 100(3) . . ?
C169 N13 C170 140(4) . . ?
C169 N13 C171 108(3) . . ?
C170 N13 C171 111(4) . . ?
O25 C169 N13 110(4) . . ?
C175 N15 C177 120.9(17) . . ?
C175 N15 C176 122.3(17) . . ?
C177 N15 C176 115.1(16) . . ?
O27 C175 N15 128(2) . . ?
C174 N14 C172 112(4) . . ?
C174 N14 C173 125(5) . . ?
C172 N14 C173 111(2) . . ?
O26 C172 N14 118.7 . . ?
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 C44 2.022(11) . ?
Rh1 O5 2.157(8) . ?
Rh1 O1 2.173(7) . ?
Rh1 P1 2.208(4) . ?
Rh1 O13 2.314(8) . ?
Rh1 Rh2 2.5140(13) . ?
Rh2 C26 1.980(13) . ?
Rh2 O2 2.128(7) . ?
Rh2 O6 2.170(8) . ?
Rh2 P2 2.202(3) . ?
Rh2 O14 2.304(8) . ?
Rh3 C86 1.990(11) . ?
Rh3 O9 2.139(9) . ?
Rh3 O3 2.168(7) . ?
Rh3 P3 2.214(3) . ?
Rh3 O15 2.296(9) . ?
Rh3 Rh4 2.5074(13) . ?
Rh4 C68 2.018(9) . ?
Rh4 O4 2.135(7) . ?
Rh4 O10 2.166(8) . ?
Rh4 P4 2.199(4) . ?
Rh4 O16 2.335(9) . ?
Rh5 C128 2.000(12) . ?
Rh5 O11 2.149(7) . ?
Rh5 P5 2.198(3) . ?
Rh5 O7 2.211(8) . ?
Rh5 O17 2.322(9) . ?
Rh5 Rh6 2.5105(13) . ?
Rh6 C110 2.009(11) . ?
Rh6 O8 2.132(8) . ?
Rh6 O12 2.188(7) . ?
Rh6 P6 2.213(3) . ?
Rh6 O18 2.285(7) . ?
P1 C36B 1.814(7) . ?
P1 C25 1.817(13) . ?
P1 C37 1.834(8) . ?
P1 C36 1.884(7) . ?
P2 C55B 1.800(12) . ?
P2 C43 1.805(12) . ?
P2 C49 1.851(14) . ?
P2 C55 1.98(10) . ?
P3 C67 1.791(13) . ?
P3 C79 1.842(8) . ?
P3 C73 1.844(14) . ?
P4 C85 1.785(15) . ?
P4 C91 1.810(16) . ?
P4 C97 1.810(17) . ?
P5 C109 1.796(12) . ?
P5 C121 1.832(12) . ?
P5 C115 1.850(13) . ?
P6 C127 1.808(13) . ?
P6 C139 1.835(12) . ?
P6 C133 1.840(13) . ?
O1 C1 1.262(13) . ?
O2 C1 1.258(13) . ?
O3 C8 1.262(13) . ?
O4 C8 1.275(13) . ?
O5 C9 1.261(15) . ?
O6 C9 1.264(14) . ?
O7 C16 1.210(14) . ?
O8 C16 1.256(14) . ?
O9 C17 1.279(15) . ?
O10 C17 1.225(14) . ?
O11 C24 1.257(13) . ?
O12 C24 1.259(14) . ?
O14 C64 1.239(15) . ?
O15 C103 1.16(2) . ?
O16 C106 1.229(16) . ?
O17 C145 1.15(2) . ?
O18 C148 1.212(15) . ?
N2 C64 1.285(17) . ?
N2 C65 1.42(2) . ?
N2 C66 1.46(2) . ?
N4 C106 1.293(18) . ?
N4 C107 1.41(2) . ?
N4 C108 1.46(2) . ?
N6 C148 1.299(18) . ?
N6 C149 1.43(3) . ?
N6 C150 1.46(3) . ?
C1 C2 1.495(16) . ?
C2 C7 1.358(17) . ?
C2 C3 1.401(17) . ?
C3 C4 1.358(17) . ?
C4 C5 1.372(17) . ?
C5 C6 1.356(17) . ?
C5 C8 1.512(15) . ?
C6 C7 1.369(18) . ?
C9 C10 1.483(17) . ?
C10 C15 1.372(17) . ?
C10 C11 1.377(17) . ?
C11 C12 1.403(18) . ?
C12 C13 1.370(17) . ?
C13 C14 1.362(16) . ?
C13 C16 1.520(17) . ?
C14 C15 1.408(17) . ?
C17 C18 1.524(17) . ?
C18 C19 1.373(17) . ?
C18 C23 1.382(17) . ?
C19 C20 1.394(17) . ?
C20 C21 1.375(17) . ?
C21 C22 1.392(17) . ?
C21 C24 1.528(16) . ?
C22 C23 1.385(17) . ?
C25 C26 1.399(17) . ?
C25 C30 1.401(14) . ?
C26 C27 1.425(17) . ?
C27 C28 1.376(19) . ?
C28 C29 1.38(2) . ?
C29 C30 1.358(18) . ?
C31 C32 1.3898 . ?
C31 C36 1.3900 . ?
C32 C33 1.3901 . ?
C33 C34 1.3899 . ?
C34 C35 1.3901 . ?
C35 C36 1.3901 . ?
C31B C36B 1.3898 . ?
C31B C32B 1.3902 . ?
C32B C33B 1.3898 . ?
C33B C34B 1.3902 . ?
C34B C35B 1.3901 . ?
C35B C36B 1.3898 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C43 C48 1.382(17) . ?
C43 C44 1.388(17) . ?
C44 C45 1.408(17) . ?
C45 C46 1.366(19) . ?
C46 C47 1.39(2) . ?
C47 C48 1.40(2) . ?
C49 C50 1.376(18) . ?
C49 C54 1.381(19) . ?
C50 C51 1.41(2) . ?
C51 C52 1.37(2) . ?
C52 C53 1.31(2) . ?
C53 C54 1.39(2) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900(17) . ?
C56 C57 1.3900 . ?
C57 C58 1.3900(16) . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C55B C56B 1.3900 . ?
C55B C60B 1.3900 . ?
C56B C57B 1.3900 . ?
C57B C58B 1.3900 . ?
C58B C59B 1.3900 . ?
C59B C60B 1.3900 . ?
C67 C68 1.393(15) . ?
C67 C72 1.421(18) . ?
C68 C69 1.389(16) . ?
C69 C70 1.376(19) . ?
C70 C71 1.41(2) . ?
C71 C72 1.42(2) . ?
C73 C78 1.349(19) . ?
C73 C74 1.400(18) . ?
C74 C75 1.401(19) . ?
C75 C76 1.37(2) . ?
C76 C77 1.37(2) . ?
C77 C78 1.386(19) . ?
C79 C80 1.3900 . ?
C79 C84 1.3900 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C85 C90 1.395(19) . ?
C85 C86 1.418(19) . ?
C86 C87 1.419(18) . ?
C87 C88 1.33(2) . ?
C88 C89 1.39(2) . ?
C89 C90 1.38(2) . ?
C91 C92 1.37(2) . ?
C91 C96 1.45(2) . ?
C92 C93 1.43(3) . ?
C93 C94 1.41(3) . ?
C94 C95 1.35(3) . ?
C95 C96 1.38(2) . ?
C97 C98 1.37(2) . ?
C97 C102 1.38(3) . ?
C98 C99 1.41(3) . ?
C99 C100 1.33(3) . ?
C100 C101 1.41(4) . ?
C101 C102 1.41(4) . ?
C103 N3B 1.29(4) . ?
C109 C114 1.394(16) . ?
C109 C110 1.419(15) . ?
C110 C111 1.404(16) . ?
C111 C112 1.368(17) . ?
C112 C113 1.394(18) . ?
C113 C114 1.367(18) . ?
C115 C116 1.381(18) . ?
C115 C120 1.404(19) . ?
C116 C117 1.42(2) . ?
C117 C118 1.36(2) . ?
C118 C119 1.40(2) . ?
C119 C120 1.39(2) . ?
C121 C126 1.385(18) . ?
C121 C122 1.390(18) . ?
C122 C123 1.385(19) . ?
C123 C124 1.39(2) . ?
C124 C125 1.36(2) . ?
C125 C126 1.38(2) . ?
C127 C128 1.369(17) . ?
C127 C132 1.394(17) . ?
C128 C129 1.384(17) . ?
C129 C130 1.399(17) . ?
C130 C131 1.351(18) . ?
C131 C132 1.383(18) . ?
C133 C138 1.370(18) . ?
C133 C134 1.402(18) . ?
C134 C135 1.37(2) . ?
C135 C136 1.37(2) . ?
C136 C137 1.34(2) . ?
C137 C138 1.40(2) . ?
C139 C140 1.368(18) . ?
C139 C144 1.393(18) . ?
C140 C141 1.40(2) . ?
C141 C142 1.33(2) . ?
C142 C143 1.35(2) . ?
C143 C144 1.393(19) . ?
C145 N5B 1.37(4) . ?
N5 C146 1.39(5) . ?
N5 C147 1.51(4) . ?
N5B C14B 1.42(7) . ?
N5B C14C 1.63(8) . ?
N3 C105 1.34(4) . ?
N3 C104 1.69(8) . ?
N3B C10C 1.31(6) . ?
N3B C10B 1.47(2) . ?
O13 C61 1.216(14) . ?
N1 C61 1.283(14) . ?
N1 C63 1.375(16) . ?
N1 C62 1.403(16) . ?
O19 C151 1.222(16) . ?
N7 C151 1.287(16) . ?
N7 C153 1.374(17) . ?
N7 C152 1.411(17) . ?
O20 C154 1.23(3) . ?
N8 C154 1.35(3) . ?
N8 C156 1.40(3) . ?
N8 C155 1.42(3) . ?
O21 C157 1.25(3) . ?
N9 C157 1.28(3) . ?
N9 C159 1.35(2) . ?
N9 C158 1.37(3) . ?
O22 C160 1.2766 . ?
N10 C161 1.31(3) . ?
N10 C162 1.35(3) . ?
N10 C160 1.3897 . ?
O23 C163 1.18(3) . ?
N11 C163 1.23(3) . ?
N11 C165 1.24(3) . ?
N11 C164 1.28(3) . ?
O24 C166 1.27(3) . ?
N12 C166 1.37(3) . ?
N12 C167 1.38(3) . ?
N12 C168 1.40(3) . ?
O25 C169 1.24(3) . ?
N13 C169 1.33(3) . ?
N13 C170 1.40(3) . ?
N13 C171 1.41(3) . ?
O27 C175 1.212(17) . ?
N15 C175 1.281(17) . ?
N15 C177 1.379(17) . ?
N15 C176 1.411(17) . ?
O26 C172 1.2132 . ?
N14 C174 1.25(4) . ?
N14 C172 1.3003 . ?
N14 C173 1.32(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Rh1 Rh2 P2 -99.93(13) . . . . ?
P1 Rh1 Rh2 C26 -9.4(3) . . . . ?
C44 Rh1 Rh2 P2 -12.0(4) . . . . ?
C44 Rh1 Rh2 C26 78.5(5) . . . . ?
O1 Rh1 Rh2 O2 -13.3(3) . . . . ?
O5 Rh1 Rh2 O6 -13.6(3) . . . . ?
P3 Rh3 Rh4 P4 98.15(13) . . . . ?
P3 Rh3 Rh4 C68 8.8(3) . . . . ?
C86 Rh3 Rh4 P4 12.0(4) . . . . ?
C86 Rh3 Rh4 C68 -77.4(4) . . . . ?
O3 Rh3 Rh4 O4 14.0(3) . . . . ?
O9 Rh3 Rh4 O10 14.2(3) . . . . ?
P5 Rh5 Rh6 P6 -100.56(12) . . . . ?
P5 Rh5 Rh6 C110 -10.0(3) . . . . ?
C128 Rh5 Rh6 P6 -10.9(3) . . . . ?
C128 Rh5 Rh6 C110 79.6(4) . . . . ?
O7 Rh5 Rh6 O8 -13.7(3) . . . . ?
O11 Rh5 Rh6 O12 -15.1(3) . . . . ?
