#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:38:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179254 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/74/4317402.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_4317402
loop_
_publ_author_name
'Sai P. Shum'
'Stephen D. Pastor'
'Grety Rihs'
_publ_section_title
;
 Ferrocene Bis(phosphonite)s: Synthesis and Characterization of a Novel
 Class of Sterically Congested Ligands1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              127
_journal_page_last               131
_journal_paper_doi               10.1021/ic010750p
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C90 H115 Cl2 Fe O6 P2 Rh'
_chemical_formula_weight         1584.42
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 93.070(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   19.462(2)
_cell_length_b                   36.482(4)
_cell_length_c                   12.1240(10)
_cell_measurement_temperature    293(2)
_cell_volume                     8595.8(15)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11197
_diffrn_reflns_theta_max         54.54
_diffrn_reflns_theta_min         6.56
_exptl_absorpt_coefficient_mu    4.213
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             3352
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.164
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         9532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.461
_refine_ls_restrained_S_obs      1.164
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_obs          0.0568
_refine_ls_shift/esd_max         5.773
_refine_ls_shift/esd_mean        0.284
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2328
_refine_ls_wR_factor_obs         0.1515
_reflns_number_observed          7226
_reflns_number_total             10591
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010750p_1.cif
_cod_data_source_block           us42
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4317402
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Rh1 Rh 0.00925(2) 0.124442(13) -0.17081(4) 0.0390(2) Uani 1 d . .
Fe2 Fe 0.05143(5) 0.11707(2) -0.50998(7) 0.0319(3) Uani 1 d . .
P3 P -0.05047(8) 0.14332(4) -0.31687(13) 0.0352(4) Uani 1 d . .
P4 P 0.10566(8) 0.11479(5) -0.24650(14) 0.0382(4) Uani 1 d . .
O5 O 0.0477(2) 0.10001(13) -0.0263(4) 0.0491(12) Uani 1 d . .
O6 O -0.0841(2) 0.13014(12) -0.1001(3) 0.0414(11) Uani 1 d . .
O7 O -0.1112(2) 0.11499(10) -0.3590(3) 0.0358(10) Uani 1 d . .
O8 O -0.0918(2) 0.17990(10) -0.2842(3) 0.0353(10) Uani 1 d . .
O9 O 0.1538(2) 0.08707(11) -0.1700(3) 0.0413(11) Uani 1 d . .
O10 O 0.1606(2) 0.14812(11) -0.2693(3) 0.0397(11) Uani 1 d . .
C11 C 0.0130(4) 0.0904(2) 0.0546(6) 0.047(2) Uani 1 d . .
C12 C -0.0561(3) 0.0980(2) 0.0659(6) 0.048(2) Uani 1 d . .
H12 H -0.0751(3) 0.0897(2) 0.1302(6) 0.058 Uiso 1 calc R .
C13 C -0.1005(3) 0.1169(2) -0.0104(6) 0.043(2) Uani 1 d . .
C14 C 0.0505(4) 0.0688(2) 0.1418(6) 0.068(2) Uani 1 d . .
H14A H 0.0975(4) 0.0658(2) 0.1232(6) 0.102 Uiso 1 calc R .
H14B H 0.0293(4) 0.0451(2) 0.1475(6) 0.102 Uiso 1 calc R .
H14C H 0.0490(4) 0.0814(2) 0.2111(6) 0.102 Uiso 1 calc R .
C15 C -0.1756(3) 0.1213(2) 0.0136(6) 0.055(2) Uani 1 d . .
H15A H -0.1990(3) 0.1346(2) -0.0455(6) 0.082 Uiso 1 calc R .
H15B H -0.1792(3) 0.1344(2) 0.0816(6) 0.082 Uiso 1 calc R .
H15C H -0.1963(3) 0.0975(2) 0.0199(6) 0.082 Uiso 1 calc R .
C16 C -0.1741(3) 0.1096(2) -0.3129(5) 0.0353(15) Uani 1 d . .
C17 C -0.1940(3) 0.0748(2) -0.2794(5) 0.039(2) Uani 1 d . .
C18 C -0.2593(3) 0.0720(2) -0.2366(5) 0.047(2) Uani 1 d . .
H18 H -0.2731(3) 0.0492(2) -0.2118(5) 0.056 Uiso 1 calc R .
C19 C -0.3047(3) 0.1011(2) -0.2290(6) 0.048(2) Uani 1 d . .
C20 C -0.2835(3) 0.1346(2) -0.2689(6) 0.047(2) Uani 1 d . .
H20 H -0.3128(3) 0.1547(2) -0.2655(6) 0.056 Uiso 1 calc R .
C21 C -0.2199(3) 0.1391(2) -0.3139(5) 0.038(2) Uani 1 d . .
C22 C -0.2070(3) 0.1751(2) -0.3684(5) 0.037(2) Uani 1 d . .
C23 C -0.1471(3) 0.1958(2) -0.3478(5) 0.0347(15) Uani 1 d . .
C24 C -0.1436(3) 0.2324(2) -0.3778(5) 0.040(2) Uani 1 d . .
C25 C -0.1982(3) 0.2462(2) -0.4447(6) 0.049(2) Uani 1 d . .
H25 H -0.1959(3) 0.2703(2) -0.4693(6) 0.059 Uiso 1 calc R .
C26 C -0.2561(3) 0.2254(2) -0.4764(6) 0.049(2) Uani 1 d . .
C27 C -0.2599(3) 0.1904(2) -0.4355(6) 0.048(2) Uani 1 d . .
H27 H -0.2990(3) 0.1765(2) -0.4530(6) 0.058 Uiso 1 calc R .
C28 C -0.1502(3) 0.0401(2) -0.2922(6) 0.043(2) Uani 1 d . .
C29 C -0.1882(4) 0.0050(2) -0.2602(7) 0.062(2) Uani 1 d . .
H29A H -0.1990(4) 0.0064(2) -0.1839(7) 0.092 Uiso 1 calc R .
H29B H -0.1593(4) -0.0159(2) -0.2710(7) 0.092 Uiso 1 calc R .
H29C H -0.2299(4) 0.0027(2) -0.3055(7) 0.092 Uiso 1 calc R .
C30 C -0.0845(3) 0.0419(2) -0.2178(6) 0.053(2) Uani 1 d . .
H30A H -0.0962(3) 0.0445(2) -0.1423(6) 0.079 Uiso 1 calc R .
H30B H -0.0575(3) 0.0626(2) -0.2386(6) 0.079 Uiso 1 calc R .
H30C H -0.0584(3) 0.0198(2) -0.2258(6) 0.079 Uiso 1 calc R .
C31 C -0.1345(4) 0.0362(2) -0.4140(6) 0.062(2) Uani 1 d . .
H31A H -0.1768(4) 0.0351(2) -0.4583(6) 0.092 Uiso 1 calc R .
H31B H -0.1087(4) 0.0141(2) -0.4240(6) 0.092 Uiso 1 calc R .
H31C H -0.1081(4) 0.0569(2) -0.4360(6) 0.092 Uiso 1 calc R .
C32 C -0.3735(4) 0.0960(2) -0.1781(7) 0.068(2) Uani 1 d . .
C33 C -0.4261(5) 0.1243(3) -0.2239(13) 0.174(7) Uani 1 d . .
H33A H -0.4328(5) 0.1212(3) -0.3024(13) 0.261 Uiso 1 calc R .
H33B H -0.4094(5) 0.1486(3) -0.2078(13) 0.261 Uiso 1 calc R .
H33C H -0.4691(5) 0.1207(3) -0.1900(13) 0.261 Uiso 1 calc R .
C34 C -0.4051(5) 0.0594(3) -0.2101(13) 0.170(6) Uani 1 d . .
H34A H -0.4077(5) 0.0570(3) -0.2891(13) 0.255 Uiso 1 calc R .
H34B H -0.4505(5) 0.0578(3) -0.1831(13) 0.255 Uiso 1 calc R .
H34C H -0.3771(5) 0.0400(3) -0.1783(13) 0.255 Uiso 1 calc R .
C35 C -0.3679(6) 0.1007(7) -0.0624(10) 0.299(14) Uani 1 d . .
H35A H -0.4123(6) 0.0978(7) -0.0328(10) 0.448 Uiso 1 calc R .
H35B H -0.3506(6) 0.1248(7) -0.0452(10) 0.448 Uiso 1 calc R .
H35C H -0.3368(6) 0.0827(7) -0.0303(10) 0.448 Uiso 1 calc R .
C36 C -0.3141(4) 0.2422(2) -0.5514(8) 0.072(2) Uani 1 d . .
C37 C -0.2888(6) 0.2540(5) -0.6550(12) 0.232(10) Uani 1 d . .
H37A H -0.2483(6) 0.2687(5) -0.6414(12) 0.348 Uiso 1 calc R .
H37B H -0.3235(6) 0.2683(5) -0.6946(12) 0.348 Uiso 1 calc R .
H37C H -0.2777(6) 0.2330(5) -0.6981(12) 0.348 Uiso 1 calc R .
C38 C -0.3750(6) 0.2204(4) -0.5602(15) 0.219(9) Uani 1 d . .
H38A H -0.3873(6) 0.2131(4) -0.4878(15) 0.328 Uiso 1 calc R .
H38B H -0.3667(6) 0.1989(4) -0.6036(15) 0.328 Uiso 1 calc R .
H38C H -0.4118(6) 0.2343(4) -0.5952(15) 0.328 Uiso 1 calc R .
C39 C -0.3385(7) 0.2773(4) -0.4963(14) 0.215(9) Uani 1 d . .
H39A H -0.3008(7) 0.2943(4) -0.4878(14) 0.322 Uiso 1 calc R .
H39B H -0.3549(7) 0.2716(4) -0.4251(14) 0.322 Uiso 1 calc R .
H39C H -0.3750(7) 0.2882(4) -0.5416(14) 0.322 Uiso 1 calc R .
C40 C -0.0865(3) 0.2587(2) -0.3344(6) 0.048(2) Uani 1 d . .
C41 C -0.0814(4) 0.2574(2) -0.2079(6) 0.065(2) Uani 1 d . .
H41A H -0.1252(4) 0.2636(2) -0.1800(6) 0.097 Uiso 1 calc R .
H41B H -0.0473(4) 0.2746(2) -0.1804(6) 0.097 Uiso 1 calc R .
H41C H -0.0687(4) 0.2331(2) -0.1840(6) 0.097 Uiso 1 calc R .
C42 C -0.0169(4) 0.2491(2) -0.3780(7) 0.067(2) Uani 1 d . .
H42A H -0.0051(4) 0.2244(2) -0.3577(7) 0.100 Uiso 1 calc R .
H42B H 0.0175(4) 0.2655(2) -0.3467(7) 0.100 Uiso 1 calc R .
H42C H -0.0190(4) 0.2514(2) -0.4570(7) 0.100 Uiso 1 calc R .
C43 C -0.1005(4) 0.2988(2) -0.3697(8) 0.083(3) Uani 1 d . .
H43A H -0.1441(4) 0.3065(2) -0.3440(8) 0.124 Uiso 1 calc R .
H43B H -0.1016(4) 0.3005(2) -0.4487(8) 0.124 Uiso 1 calc R .
H43C H -0.0647(4) 0.3143(2) -0.3382(8) 0.124 Uiso 1 calc R .
C44 C -0.0204(3) 0.1512(2) -0.4523(5) 0.036(2) Uani 1 d . .
C45 C -0.0453(3) 0.1351(2) -0.5535(5) 0.044(2) Uani 1 d . .
H45 H -0.0845(3) 0.1206(2) -0.5625(5) 0.053 Uiso 1 calc R .
C46 C -0.0018(4) 0.1444(2) -0.6377(6) 0.053(2) Uani 1 d . .
H46 H -0.0070(4) 0.1374(2) -0.7115(6) 0.063 Uiso 1 calc R .
C47 C 0.0514(4) 0.1661(2) -0.5895(6) 0.053(2) Uani 1 d . .
H47 H 0.0876(4) 0.1760(2) -0.6267(6) 0.064 Uiso 1 calc R .
C48 C 0.0414(3) 0.1706(2) -0.4765(6) 0.046(2) Uani 1 d . .
H48 H 0.0696(3) 0.1837(2) -0.4264(6) 0.055 Uiso 1 calc R .
C49 C 0.2112(3) 0.0707(2) -0.2157(5) 0.038(2) Uani 1 d . .
C50 C 0.2134(3) 0.0339(2) -0.2394(5) 0.042(2) Uani 1 d . .
C51 C 0.2688(3) 0.0226(2) -0.2997(5) 0.046(2) Uani 1 d . .
H51 H 0.2707(3) -0.0019(2) -0.3200(5) 0.055 Uiso 1 calc R .
C52 C 0.3215(3) 0.0458(2) -0.3317(6) 0.045(2) Uani 1 d . .
C53 C 0.3200(3) 0.0809(2) -0.2930(5) 0.041(2) Uani 1 d . .
H53 H 0.3560(3) 0.0967(2) -0.3069(5) 0.050 Uiso 1 calc R .
C54 C 0.2661(3) 0.0936(2) -0.2334(5) 0.037(2) Uani 1 d . .
C55 C 0.2691(3) 0.1310(2) -0.1848(5) 0.038(2) Uani 1 d . .
C56 C 0.2178(3) 0.1576(2) -0.2011(5) 0.036(2) Uani 1 d . .
C57 C 0.2267(3) 0.1932(2) -0.1629(5) 0.040(2) Uani 1 d . .
C58 C 0.2856(3) 0.2001(2) -0.0962(6) 0.051(2) Uani 1 d . .
H58 H 0.2914(3) 0.2236(2) -0.0673(6) 0.061 Uiso 1 calc R .
C59 C 0.3366(3) 0.1742(2) -0.0699(6) 0.047(2) Uani 1 d . .
C60 C 0.3280(3) 0.1398(2) -0.1165(6) 0.048(2) Uani 1 d . .
H60 H 0.3617(3) 0.1220(2) -0.1027(6) 0.058 Uiso 1 calc R .
C61 C 0.1647(3) 0.0045(2) -0.1977(6) 0.049(2) Uani 1 d . .
C62 C 0.2022(7) -0.0229(4) -0.1396(17) 0.294(13) Uani 1 d . .
H62A H 0.2301(7) -0.0119(4) -0.0809(17) 0.441 Uiso 1 calc R .
H62B H 0.2311(7) -0.0354(4) -0.1890(17) 0.441 Uiso 1 calc R .
H62C H 0.1709(7) -0.0400(4) -0.1093(17) 0.441 Uiso 1 calc R .
C63 C 0.1203(8) -0.0100(4) -0.2832(10) 0.228(10) Uani 1 d . .
H63A H 0.0964(8) 0.0097(4) -0.3212(10) 0.342 Uiso 1 calc R .
H63B H 0.0876(8) -0.0261(4) -0.2521(10) 0.342 Uiso 1 calc R .
H63C H 0.1469(8) -0.0233(4) -0.3342(10) 0.342 Uiso 1 calc R .
C64 C 0.1103(8) 0.0192(3) -0.1246(14) 0.228(8) Uani 1 d . .
H64A H 0.1321(8) 0.0303(3) -0.0601(14) 0.342 Uiso 1 calc R .
H64B H 0.0814(8) -0.0006(3) -0.1029(14) 0.342 Uiso 1 calc R .
H64C H 0.0829(8) 0.0372(3) -0.1646(14) 0.342 Uiso 1 calc R .
C65 C 0.3760(4) 0.0316(2) -0.4060(6) 0.058(2) Uani 1 d . .
C66 C 0.4253(5) 0.0606(3) -0.4392(9) 0.109(4) Uani 1 d . .
H66A H 0.4588(5) 0.0500(3) -0.4849(9) 0.164 Uiso 1 calc R .
H66B H 0.4481(5) 0.0710(3) -0.3743(9) 0.164 Uiso 1 calc R .
H66C H 0.4005(5) 0.0795(3) -0.4796(9) 0.164 Uiso 1 calc R .
C67 C 0.3442(5) 0.0138(4) -0.5067(8) 0.138(5) Uani 1 d . .
H67A H 0.3797(5) 0.0050(4) -0.5519(8) 0.206 Uiso 1 calc R .
H67B H 0.3161(5) 0.0313(4) -0.5475(8) 0.206 Uiso 1 calc R .
H67C H 0.3162(5) -0.0064(4) -0.4855(8) 0.206 Uiso 1 calc R .
C68 C 0.4199(5) 0.0025(3) -0.3403(10) 0.123(4) Uani 1 d . .
H68A H 0.4550(5) -0.0066(3) -0.3856(10) 0.184 Uiso 1 calc R .
H68B H 0.3908(5) -0.0173(3) -0.3198(10) 0.184 Uiso 1 calc R .
H68C H 0.4409(5) 0.0136(3) -0.2750(10) 0.184 Uiso 1 calc R .
C69 C 0.3994(4) 0.1845(2) 0.0055(7) 0.070(2) Uani 1 d . .
C70 C 0.4383(5) 0.1515(3) 0.0456(10) 0.141(5) Uani 1 d . .
H70A H 0.4770(5) 0.1589(3) 0.0928(10) 0.212 Uiso 1 calc R .
H70B H 0.4543(5) 0.1382(3) -0.0163(10) 0.212 Uiso 1 calc R .
H70C H 0.4087(5) 0.1361(3) 0.0863(10) 0.212 Uiso 1 calc R .
C71 C 0.4446(6) 0.2100(4) -0.0572(11) 0.183(7) Uani 1 d . .
H71A H 0.4185(6) 0.2311(4) -0.0812(11) 0.274 Uiso 1 calc R .
H71B H 0.4609(6) 0.1974(4) -0.1203(11) 0.274 Uiso 1 calc R .
H71C H 0.4832(6) 0.2176(4) -0.0099(11) 0.274 Uiso 1 calc R .
C72 C 0.3760(6) 0.2043(3) 0.1083(9) 0.135(5) Uani 1 d . .
H72A H 0.3510(6) 0.2260(3) 0.0864(9) 0.203 Uiso 1 calc R .
H72B H 0.4156(6) 0.2110(3) 0.1548(9) 0.203 Uiso 1 calc R .
H72C H 0.3469(6) 0.1884(3) 0.1481(9) 0.203 Uiso 1 calc R .
C73 C 0.1768(4) 0.2249(2) -0.1950(6) 0.052(2) Uani 1 d . .
C74 C 0.1760(4) 0.2294(2) -0.3200(7) 0.064(2) Uani 1 d . .
H74A H 0.2218(4) 0.2345(2) -0.3417(7) 0.097 Uiso 1 calc R .
H74B H 0.1462(4) 0.2493(2) -0.3421(7) 0.097 Uiso 1 calc R .
H74C H 0.1597(4) 0.2072(2) -0.3550(7) 0.097 Uiso 1 calc R .
C75 C 0.1052(4) 0.2168(2) -0.1567(7) 0.071(2) Uani 1 d . .
H75A H 0.1072(4) 0.2142(2) -0.0778(7) 0.106 Uiso 1 calc R .
H75B H 0.0883(4) 0.1945(2) -0.1902(7) 0.106 Uiso 1 calc R .
H75C H 0.0748(4) 0.2366(2) -0.1779(7) 0.106 Uiso 1 calc R .
C76 C 0.2016(4) 0.2617(2) -0.1452(8) 0.079(3) Uani 1 d . .
H76A H 0.2025(4) 0.2603(2) -0.0661(8) 0.118 Uiso 1 calc R .
H76B H 0.1707(4) 0.2809(2) -0.1703(8) 0.118 Uiso 1 calc R .
H76C H 0.2470(4) 0.2669(2) -0.1683(8) 0.118 Uiso 1 calc R .
C77 C 0.1046(3) 0.0940(2) -0.3811(5) 0.040(2) Uani 1 d . .
C78 C 0.0515(3) 0.0702(2) -0.4232(6) 0.043(2) Uani 1 d . .
H78 H 0.0151(3) 0.0615(2) -0.3840(6) 0.051 Uiso 1 calc R .
C79 C 0.0633(4) 0.0623(2) -0.5335(6) 0.057(2) Uani 1 d . .
H79 H 0.0362(4) 0.0472(2) -0.5798(6) 0.068 Uiso 1 calc R .
C80 C 0.1224(4) 0.0806(2) -0.5628(6) 0.058(2) Uani 1 d . .
H80 H 0.1408(4) 0.0803(2) -0.6320(6) 0.070 Uiso 1 calc R .
C81 C 0.1495(3) 0.0997(2) -0.4691(5) 0.046(2) Uani 1 d . .
H81 H 0.1896(3) 0.1136(2) -0.4652(5) 0.055 Uiso 1 calc R .
C82 C 0.3721(11) 0.4601(4) 0.4934(12) 0.133(5) Uani 1 d . .
H82 H 0.3514(11) 0.4647(4) 0.4239(12) 0.159 Uiso 1 calc R .
C83 C 0.4388(11) 0.4602(4) 0.5077(18) 0.148(6) Uani 1 d . .
H83 H 0.4647(11) 0.4642(4) 0.4466(18) 0.177 Uiso 1 calc R .
C84 C 0.4719(9) 0.4547(5) 0.6061(22) 0.161(7) Uani 1 d . .
H84 H 0.5197(9) 0.4552(5) 0.6126(22) 0.193 Uiso 1 calc R .
C85 C 0.4355(12) 0.4487(4) 0.6954(17) 0.149(6) Uani 1 d . .
H85 H 0.4583(12) 0.4452(4) 0.7640(17) 0.179 Uiso 1 calc R .
C86 C 0.3656(12) 0.4476(4) 0.6861(14) 0.161(6) Uani 1 d . .
H86 H 0.3397(12) 0.4433(4) 0.7471(14) 0.193 Uiso 1 calc R .
C87 C 0.3334(8) 0.4533(4) 0.5784(19) 0.165(6) Uani 1 d . .
H87 H 0.2858(8) 0.4523(4) 0.5679(19) 0.198 Uiso 1 calc R .
C88 C 0.3658(13) 0.1810(4) 0.6056(15) 0.131(5) Uani 1 d . .
H88 H 0.3504(13) 0.1887(4) 0.6732(15) 0.157 Uiso 1 calc R .
C89 C 0.3224(8) 0.1719(5) 0.5266(25) 0.147(7) Uani 1 d . .
H89 H 0.2760(8) 0.1727(5) 0.5413(25) 0.177 Uiso 1 calc R .
C90 C 0.3370(16) 0.1622(5) 0.4317(22) 0.205(12) Uani 1 d . .
H90 H 0.3021(16) 0.1570(5) 0.3786(22) 0.247 Uiso 1 calc R .
C91 C 0.4037(19) 0.1592(7) 0.4063(19) 0.207(12) Uani 1 d . .
H91 H 0.4160(19) 0.1516(7) 0.3369(19) 0.248 Uiso 1 calc R .
C92 C 0.4522(11) 0.1681(5) 0.4890(29) 0.181(9) Uani 1 d . .
H92 H 0.4987(11) 0.1663(5) 0.4761(29) 0.217 Uiso 1 calc R .
C93 C 0.4322(14) 0.1794(5) 0.5901(22) 0.176(7) Uani 1 d . .
H93 H 0.4645(14) 0.1857(5) 0.6461(22) 0.211 Uiso 1 calc R .
C94 C 0.6746(19) 0.4016(4) 0.9462(15) 0.151(7) Uani 1 d . .
H94 H 0.6800(19) 0.4114(4) 1.0169(15) 0.181 Uiso 1 calc R .
C95 C 0.6080(18) 0.3971(5) 0.8935(33) 0.197(9) Uani 1 d . .
H95 H 0.5675(18) 0.4016(5) 0.9286(33) 0.237 Uiso 1 calc R .
C96 C 0.6093(15) 0.3848(6) 0.7787(28) 0.205(10) Uani 1 d . .
H96 H 0.5695(15) 0.3826(6) 0.7334(28) 0.247 Uiso 1 calc R .
C97 C 0.6736(18) 0.3766(8) 0.7419(19) 0.258(14) Uani 1 d . .
H97 H 0.6770(18) 0.3701(8) 0.6682(19) 0.310 Uiso 1 calc R .
C98 C 0.7257(20) 0.3775(9) 0.8011(27) 0.281(18) Uani 1 d . .
H98 H 0.7656(20) 0.3670(9) 0.7761(27) 0.338 Uiso 1 calc R .
C99 C 0.7279(13) 0.3917(7) 0.8931(27) 0.189(9) Uani 1 d . .
H99 H 0.7711(13) 0.3958(7) 0.9274(27) 0.226 Uiso 1 calc R .
Cl1 Cl 0.1136(2) 0.33141(9) 0.6301(3) 0.1645(14) Uani 1 d . .
Cl2 Cl 0.2259(2) 0.37944(15) 0.6874(4) 0.228(2) Uani 1 d . .
C100 C 0.1817(5) 0.3594(3) 0.5818(9) 0.113(4) Uani 1 d . .
H10A H 0.2125(5) 0.3444(3) 0.5408(9) 0.136 Uiso 1 calc R .
H10B H 0.1624(5) 0.3781(3) 0.5323(9) 0.136 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O6 Rh1 O5 88.7(2) . . ?
O6 Rh1 P4 176.34(13) . . ?
O5 Rh1 P4 90.36(13) . . ?
O6 Rh1 P3 82.11(12) . . ?
O5 Rh1 P3 167.91(13) . . ?
P4 Rh1 P3 98.27(6) . . ?
C77 Fe2 C44 109.0(3) . . ?
C77 Fe2 C48 107.5(3) . . ?
C44 Fe2 C48 41.8(2) . . ?
C77 Fe2 C78 41.5(2) . . ?
C44 Fe2 C78 108.9(3) . . ?
C48 Fe2 C78 136.1(3) . . ?
C77 Fe2 C45 140.0(3) . . ?
C44 Fe2 C45 41.0(2) . . ?
C48 Fe2 C45 68.8(3) . . ?
C78 Fe2 C45 112.7(3) . . ?
C77 Fe2 C79 68.9(3) . . ?
C44 Fe2 C79 137.7(3) . . ?
C48 Fe2 C79 176.3(3) . . ?
C78 Fe2 C79 40.5(3) . . ?
C45 Fe2 C79 113.1(3) . . ?
C77 Fe2 C80 69.1(3) . . ?
C44 Fe2 C80 177.1(3) . . ?
C48 Fe2 C80 140.5(3) . . ?
C78 Fe2 C80 68.2(3) . . ?
C45 Fe2 C80 139.4(3) . . ?
C79 Fe2 C80 39.9(3) . . ?
C77 Fe2 C47 136.3(3) . . ?
C44 Fe2 C47 68.8(3) . . ?
C48 Fe2 C47 40.6(3) . . ?
C78 Fe2 C47 176.7(3) . . ?
C45 Fe2 C47 67.4(3) . . ?
C79 Fe2 C47 142.7(3) . . ?
C80 Fe2 C47 114.0(3) . . ?
C77 Fe2 C81 41.2(2) . . ?
C44 Fe2 C81 139.4(3) . . ?
C48 Fe2 C81 110.6(3) . . ?
C78 Fe2 C81 68.6(3) . . ?
C45 Fe2 C81 178.6(3) . . ?
C79 Fe2 C81 67.6(3) . . ?
C80 Fe2 C81 40.3(3) . . ?
C47 Fe2 C81 111.3(3) . . ?
C77 Fe2 C46 175.9(3) . . ?
C44 Fe2 C46 68.6(3) . . ?
C48 Fe2 C46 68.4(3) . . ?
C78 Fe2 C46 142.0(3) . . ?
C45 Fe2 C46 39.9(3) . . ?
C79 Fe2 C46 115.1(3) . . ?
C80 Fe2 C46 113.4(3) . . ?
C47 Fe2 C46 40.0(3) . . ?
C81 Fe2 C46 138.8(3) . . ?
O8 P3 O7 103.8(2) . . ?
O8 P3 C44 106.4(2) . . ?
O7 P3 C44 94.7(2) . . ?
O8 P3 Rh1 108.2(2) . . ?
O7 P3 Rh1 113.6(2) . . ?
C44 P3 Rh1 127.5(2) . . ?
O9 P4 O10 101.2(2) . . ?
O9 P4 C77 103.5(3) . . ?
O10 P4 C77 97.7(3) . . ?
O9 P4 Rh1 110.2(2) . . ?
O10 P4 Rh1 122.4(2) . . ?
C77 P4 Rh1 119.1(2) . . ?
C11 O5 Rh1 126.1(4) . . ?
C13 O6 Rh1 126.7(4) . . ?
C16 O7 P3 127.2(4) . . ?
C23 O8 P3 125.3(4) . . ?
C49 O9 P4 118.9(4) . . ?
C56 O10 P4 126.0(4) . . ?
O5 C11 C12 125.5(6) . . ?
O5 C11 C14 115.9(6) . . ?
C12 C11 C14 118.6(7) . . ?
C11 C12 C13 126.5(6) . . ?
O6 C13 C12 125.7(6) . . ?
O6 C13 C15 115.0(6) . . ?
C12 C13 C15 119.2(6) . . ?
C17 C16 O7 120.8(5) . . ?
C17 C16 C21 121.1(6) . . ?
O7 C16 C21 117.6(5) . . ?
C16 C17 C18 116.4(6) . . ?
C16 C17 C28 123.8(6) . . ?
C18 C17 C28 119.7(6) . . ?
C17 C18 C19 124.3(6) . . ?
C18 C19 C20 116.7(6) . . ?
C18 C19 C32 120.9(6) . . ?
C20 C19 C32 122.4(6) . . ?
C21 C20 C19 122.0(6) . . ?
C20 C21 C16 119.1(6) . . ?
C20 C21 C22 116.8(5) . . ?
C16 C21 C22 123.9(5) . . ?
C23 C22 C27 118.0(6) . . ?
C23 C22 C21 123.5(5) . . ?
C27 C22 C21 118.2(6) . . ?
C24 C23 C22 121.6(6) . . ?
C24 C23 O8 119.4(5) . . ?
C22 C23 O8 118.6(5) . . ?
C23 C24 C25 117.0(6) . . ?
C23 C24 C40 123.7(6) . . ?
C25 C24 C40 119.1(6) . . ?
C26 C25 C24 122.7(6) . . ?
C27 C26 C25 117.8(6) . . ?
C27 C26 C36 122.1(6) . . ?
C25 C26 C36 120.1(6) . . ?
C26 C27 C22 122.0(6) . . ?
C31 C28 C30 111.7(6) . . ?
C31 C28 C17 108.3(5) . . ?
C30 C28 C17 110.8(5) . . ?
C31 C28 C29 106.9(6) . . ?
C30 C28 C29 106.7(5) . . ?
C17 C28 C29 112.6(5) . . ?
C35 C32 C19 111.5(7) . . ?
C35 C32 C33 107.0(12) . . ?
C19 C32 C33 111.0(7) . . ?
C35 C32 C34 111.7(12) . . ?
C19 C32 C34 111.0(7) . . ?
C33 C32 C34 104.3(9) . . ?
C38 C36 C37 115.0(11) . . ?
C38 C36 C39 103.0(11) . . ?
C37 C36 C39 105.0(11) . . ?
C38 C36 C26 113.7(8) . . ?
C37 C36 C26 111.1(8) . . ?
C39 C36 C26 108.1(8) . . ?
C42 C40 C43 105.7(6) . . ?
C42 C40 C24 112.2(6) . . ?
C43 C40 C24 112.5(6) . . ?
C42 C40 C41 109.2(6) . . ?
C43 C40 C41 108.0(6) . . ?
C24 C40 C41 109.2(6) . . ?
C45 C44 C48 106.1(6) . . ?
C45 C44 P3 127.6(5) . . ?
C48 C44 P3 125.6(5) . . ?
C45 C44 Fe2 70.0(4) . . ?
C48 C44 Fe2 68.4(3) . . ?
P3 C44 Fe2 118.8(3) . . ?
C46 C45 C44 109.8(6) . . ?
C46 C45 Fe2 71.4(4) . . ?
C44 C45 Fe2 69.1(4) . . ?
C45 C46 C47 107.0(6) . . ?
C45 C46 Fe2 68.7(4) . . ?
C47 C46 Fe2 68.5(4) . . ?
C46 C47 C48 109.5(6) . . ?
C46 C47 Fe2 71.5(4) . . ?
C48 C47 Fe2 68.7(4) . . ?
C47 C48 C44 107.6(6) . . ?
C47 C48 Fe2 70.7(4) . . ?
C44 C48 Fe2 69.8(3) . . ?
C50 C49 C54 121.6(6) . . ?
C50 C49 O9 122.1(6) . . ?
C54 C49 O9 116.2(5) . . ?
C49 C50 C51 115.6(6) . . ?
C49 C50 C61 125.9(6) . . ?
C51 C50 C61 118.3(6) . . ?
C50 C51 C52 124.4(6) . . ?
C53 C52 C51 116.2(6) . . ?
C53 C52 C65 123.6(6) . . ?
C51 C52 C65 120.2(6) . . ?
C52 C53 C54 121.6(6) . . ?
C49 C54 C53 119.6(6) . . ?
C49 C54 C55 120.5(6) . . ?
C53 C54 C55 119.8(5) . . ?
C60 C55 C56 118.4(6) . . ?
C60 C55 C54 117.0(6) . . ?
C56 C55 C54 124.6(5) . . ?
O10 C56 C57 120.8(5) . . ?
O10 C56 C55 116.9(5) . . ?
C57 C56 C55 121.8(6) . . ?
C56 C57 C58 116.7(6) . . ?
C56 C57 C73 123.5(6) . . ?
C58 C57 C73 119.8(6) . . ?
C57 C58 C59 124.4(6) . . ?
C60 C59 C58 116.9(6) . . ?
C60 C59 C69 122.7(6) . . ?
C58 C59 C69 120.3(6) . . ?
C59 C60 C55 121.4(6) . . ?
C63 C61 C62 112.4(12) . . ?
C63 C61 C50 112.5(7) . . ?
C62 C61 C50 110.4(7) . . ?
C63 C61 C64 98.2(10) . . ?
C62 C61 C64 108.6(11) . . ?
C50 C61 C64 114.1(7) . . ?
C52 C65 C67 111.2(6) . . ?
C52 C65 C66 113.2(6) . . ?
C67 C65 C66 109.4(8) . . ?
C52 C65 C68 108.2(7) . . ?
C67 C65 C68 108.4(8) . . ?
C66 C65 C68 106.2(7) . . ?
C70 C69 C59 111.7(7) . . ?
C70 C69 C71 111.3(9) . . ?
C59 C69 C71 108.6(7) . . ?
C70 C69 C72 106.5(9) . . ?
C59 C69 C72 109.8(7) . . ?
C71 C69 C72 109.0(9) . . ?
C74 C73 C75 111.3(6) . . ?
C74 C73 C57 107.7(6) . . ?
C75 C73 C57 110.5(6) . . ?
C74 C73 C76 106.4(6) . . ?
C75 C73 C76 108.8(6) . . ?
C57 C73 C76 112.1(6) . . ?
C78 C77 C81 106.4(6) . . ?
C78 C77 P4 123.7(5) . . ?
C81 C77 P4 129.7(5) . . ?
C78 C77 Fe2 69.1(4) . . ?
C81 C77 Fe2 70.7(4) . . ?
P4 C77 Fe2 120.6(3) . . ?
C77 C78 C79 108.3(6) . . ?
C77 C78 Fe2 69.4(4) . . ?
C79 C78 Fe2 70.8(4) . . ?
C80 C79 C78 109.0(6) . . ?
C80 C79 Fe2 70.5(4) . . ?
C78 C79 Fe2 68.7(4) . . ?
C79 C80 C81 108.0(6) . . ?
C79 C80 Fe2 69.6(4) . . ?
C81 C80 Fe2 69.9(4) . . ?
C80 C81 C77 108.2(6) . . ?
C80 C81 Fe2 69.8(4) . . ?
C77 C81 Fe2 68.0(3) . . ?
C83 C82 C87 120.0(16) . . ?
C82 C83 C84 123.1(18) . . ?
C83 C84 C85 119.6(18) . . ?
C86 C85 C84 120.4(17) . . ?
C85 C86 C87 117.2(16) . . ?
C82 C87 C86 119.7(15) . . ?
C89 C88 C93 119.5(18) . . ?
C90 C89 C88 125.8(21) . . ?
C89 C90 C91 120.0(25) . . ?
C92 C91 C90 116.3(23) . . ?
C93 C92 C91 120.4(22) . . ?
C88 C93 C92 118.0(19) . . ?
C99 C94 C95 118.5(21) . . ?
C94 C95 C96 113.5(19) . . ?
C97 C96 C95 115.8(19) . . ?
C98 C97 C96 123.1(29) . . ?
C99 C98 C97 122.4(40) . . ?
C98 C99 C94 125.2(29) . . ?
Cl2 C100 Cl1 111.0(6) . . ?
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 O6 2.060(4) . ?
Rh1 O5 2.069(4) . ?
Rh1 P4 2.161(2) . ?
Rh1 P3 2.177(2) . ?
Fe2 C77 2.011(6) . ?
Fe2 C44 2.025(6) . ?
Fe2 C48 2.006(6) . ?
Fe2 C78 2.006(6) . ?
Fe2 C45 2.037(6) . ?
Fe2 C79 2.034(7) . ?
Fe2 C80 2.045(7) . ?
Fe2 C47 2.033(7) . ?
Fe2 C81 2.046(6) . ?
Fe2 C46 2.071(7) . ?
P3 O8 1.618(4) . ?
P3 O7 1.631(4) . ?
P3 C44 1.796(6) . ?
P4 O9 1.634(4) . ?
P4 O10 1.652(4) . ?
P4 C77 1.798(7) . ?
O5 C11 1.270(8) . ?
O6 C13 1.246(7) . ?
O7 C16 1.386(7) . ?
O8 C23 1.414(7) . ?
O9 C49 1.406(7) . ?
O10 C56 1.394(7) . ?
C11 C12 1.386(9) . ?
C11 C14 1.480(9) . ?
C12 C13 1.413(9) . ?
C13 C15 1.514(9) . ?
C16 C17 1.394(8) . ?
C16 C21 1.399(8) . ?
C17 C18 1.402(8) . ?
C17 C28 1.539(9) . ?
C18 C19 1.386(9) . ?
C19 C20 1.386(9) . ?
C19 C32 1.516(9) . ?
C20 C21 1.388(9) . ?
C21 C22 1.496(8) . ?
C22 C23 1.401(8) . ?
C22 C27 1.395(8) . ?
C23 C24 1.388(8) . ?
C24 C25 1.396(9) . ?
C24 C40 1.539(9) . ?
C25 C26 1.395(9) . ?
C26 C27 1.373(9) . ?
C26 C36 1.538(9) . ?
C28 C31 1.530(9) . ?
C28 C30 1.527(9) . ?
C28 C29 1.537(9) . ?
C32 C35 1.412(14) . ?
C32 C33 1.535(13) . ?
C32 C34 1.515(12) . ?
C36 C38 1.427(13) . ?
C36 C37 1.440(14) . ?
C36 C39 1.532(15) . ?
C40 C42 1.522(9) . ?
C40 C43 1.542(9) . ?
C40 C41 1.533(10) . ?
C44 C45 1.421(9) . ?
C44 C48 1.439(8) . ?
C45 C46 1.402(9) . ?
C46 C47 1.405(10) . ?
C47 C48 1.403(9) . ?
C49 C50 1.373(9) . ?
C49 C54 1.380(8) . ?
C50 C51 1.396(9) . ?
C50 C61 1.536(9) . ?
C51 C52 1.401(9) . ?
C52 C53 1.364(9) . ?
C52 C65 1.520(9) . ?
C53 C54 1.385(8) . ?
C54 C55 1.487(8) . ?
C55 C60 1.414(9) . ?
C55 C56 1.399(8) . ?
C56 C57 1.385(8) . ?
C57 C58 1.390(9) . ?
C57 C73 1.547(9) . ?
C58 C59 1.395(9) . ?
C59 C60 1.384(9) . ?
C59 C69 1.534(9) . ?
C61 C63 1.415(12) . ?
C61 C62 1.404(13) . ?
C61 C64 1.514(13) . ?
C65 C67 1.488(11) . ?
C65 C66 1.499(11) . ?
C65 C68 1.553(12) . ?
C69 C70 1.491(12) . ?
C69 C71 1.512(13) . ?
C69 C72 1.531(12) . ?
C73 C74 1.524(10) . ?
C73 C75 1.521(10) . ?
C73 C76 1.539(10) . ?
C77 C78 1.424(9) . ?
C77 C81 1.429(8) . ?
C78 C79 1.400(9) . ?
C79 C80 1.392(10) . ?
C80 C81 1.411(9) . ?
C82 C83 1.30(2) . ?
C82 C87 1.33(2) . ?
C83 C84 1.34(2) . ?
C84 C85 1.34(2) . ?
C85 C86 1.36(2) . ?
C86 C87 1.43(2) . ?
C88 C89 1.29(2) . ?
C88 C93 1.32(2) . ?
C89 C90 1.25(2) . ?
C90 C91 1.35(3) . ?
C91 C92 1.38(3) . ?
C92 C93 1.37(2) . ?
C94 C99 1.30(2) . ?
C94 C95 1.42(3) . ?
C95 C96 1.46(3) . ?
C96 C97 1.38(3) . ?
C97 C98 1.21(3) . ?
C98 C99 1.23(3) . ?
Cl1 C100 1.796(11) . ?
Cl2 C100 1.672(11) . ?
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
O6 Rh1 P3 O8 50.2(2) . . . . ?
O5 Rh1 P3 O8 91.4(7) . . . . ?
P4 Rh1 P3 O8 -133.5(2) . . . . ?
O6 Rh1 P3 O7 -64.5(2) . . . . ?
O5 Rh1 P3 O7 -23.3(7) . . . . ?
P4 Rh1 P3 O7 111.8(2) . . . . ?
O6 Rh1 P3 C44 178.9(3) . . . . ?
O5 Rh1 P3 C44 -139.9(7) . . . . ?
P4 Rh1 P3 C44 -4.7(3) . . . . ?
O6 Rh1 P4 O9 -64.3(20) . . . . ?
O5 Rh1 P4 O9 11.5(2) . . . . ?
P3 Rh1 P4 O9 -160.0(2) . . . . ?
O6 Rh1 P4 O10 177.2(19) . . . . ?
O5 Rh1 P4 O10 -107.0(2) . . . . ?
P3 Rh1 P4 O10 81.5(2) . . . . ?
O6 Rh1 P4 C77 54.9(20) . . . . ?
O5 Rh1 P4 C77 130.7(3) . . . . ?
P3 Rh1 P4 C77 -40.8(2) . . . . ?
O6 Rh1 O5 C11 8.8(5) . . . . ?
P4 Rh1 O5 C11 -167.7(5) . . . . ?
P3 Rh1 O5 C11 -32.0(10) . . . . ?
O5 Rh1 O6 C13 -8.3(5) . . . . ?
P4 Rh1 O6 C13 67.5(21) . . . . ?
P3 Rh1 O6 C13 163.8(5) . . . . ?
O8 P3 O7 C16 -40.8(5) . . . . ?
C44 P3 O7 C16 -148.9(5) . . . . ?
Rh1 P3 O7 C16 76.5(5) . . . . ?
O7 P3 O8 C23 -44.4(5) . . . . ?
C44 P3 O8 C23 54.8(5) . . . . ?
Rh1 P3 O8 C23 -165.3(4) . . . . ?
O10 P4 O9 C49 -63.6(4) . . . . ?
C77 P4 O9 C49 37.2(5) . . . . ?
Rh1 P4 O9 C49 165.6(4) . . . . ?
O9 P4 O10 C56 -26.3(5) . . . . ?
C77 P4 O10 C56 -131.7(5) . . . . ?
Rh1 P4 O10 C56 96.5(4) . . . . ?
Rh1 O5 C11 C12 -7.1(10) . . . . ?
Rh1 O5 C11 C14 171.7(5) . . . . ?
O5 C11 C12 C13 1.3(11) . . . . ?
C14 C11 C12 C13 -177.5(7) . . . . ?
Rh1 O6 C13 C12 6.1(9) . . . . ?
Rh1 O6 C13 C15 -172.1(4) . . . . ?
C11 C12 C13 O6 -0.7(11) . . . . ?
C11 C12 C13 C15 177.4(6) . . . . ?
P3 O7 C16 C17 -124.2(5) . . . . ?
P3 O7 C16 C21 63.6(7) . . . . ?
O7 C16 C17 C18 -178.3(5) . . . . ?
C21 C16 C17 C18 -6.3(9) . . . . ?
O7 C16 C17 C28 -1.3(9) . . . . ?
C21 C16 C17 C28 170.7(6) . . . . ?
C16 C17 C18 C19 1.9(10) . . . . ?
C28 C17 C18 C19 -175.3(6) . . . . ?
C17 C18 C19 C20 1.4(10) . . . . ?
C17 C18 C19 C32 -178.0(7) . . . . ?
C18 C19 C20 C21 -0.4(10) . . . . ?
C32 C19 C20 C21 179.0(7) . . . . ?
C19 C20 C21 C16 -3.9(10) . . . . ?
C19 C20 C21 C22 171.7(6) . . . . ?
C17 C16 C21 C20 7.4(9) . . . . ?
O7 C16 C21 C20 179.7(5) . . . . ?
C17 C16 C21 C22 -167.8(6) . . . . ?
O7 C16 C21 C22 4.4(9) . . . . ?
C20 C21 C22 C23 131.8(7) . . . . ?
C16 C21 C22 C23 -52.8(9) . . . . ?
C20 C21 C22 C27 -42.1(8) . . . . ?
C16 C21 C22 C27 133.2(7) . . . . ?
C27 C22 C23 C24 10.0(9) . . . . ?
C21 C22 C23 C24 -163.9(6) . . . . ?
C27 C22 C23 O8 -177.1(5) . . . . ?
C21 C22 C23 O8 9.0(9) . . . . ?
P3 O8 C23 C24 -125.8(5) . . . . ?
P3 O8 C23 C22 61.2(7) . . . . ?
C22 C23 C24 C25 -10.0(9) . . . . ?
O8 C23 C24 C25 177.2(5) . . . . ?
C22 C23 C24 C40 165.3(6) . . . . ?
O8 C23 C24 C40 -7.6(9) . . . . ?
C23 C24 C25 C26 3.5(10) . . . . ?
C40 C24 C25 C26 -172.0(6) . . . . ?
C24 C25 C26 C27 2.7(11) . . . . ?
C24 C25 C26 C36 -179.3(7) . . . . ?
C25 C26 C27 C22 -2.8(10) . . . . ?
C36 C26 C27 C22 179.3(7) . . . . ?
C23 C22 C27 C26 -3.4(10) . . . . ?
C21 C22 C27 C26 170.9(6) . . . . ?
C16 C17 C28 C31 -55.7(8) . . . . ?
C18 C17 C28 C31 121.2(6) . . . . ?
C16 C17 C28 C30 67.0(8) . . . . ?
C18 C17 C28 C30 -116.1(6) . . . . ?
C16 C17 C28 C29 -173.7(6) . . . . ?
C18 C17 C28 C29 3.2(9) . . . . ?
C18 C19 C32 C35 86.8(14) . . . . ?
C20 C19 C32 C35 -92.6(14) . . . . ?
C18 C19 C32 C33 -154.0(9) . . . . ?
C20 C19 C32 C33 26.6(12) . . . . ?
C18 C19 C32 C34 -38.5(12) . . . . ?
C20 C19 C32 C34 142.1(9) . . . . ?
C27 C26 C36 C38 8.7(14) . . . . ?
C25 C26 C36 C38 -169.1(11) . . . . ?
C27 C26 C36 C37 -122.9(11) . . . . ?
C25 C26 C36 C37 59.2(13) . . . . ?
C27 C26 C36 C39 122.4(10) . . . . ?
C25 C26 C36 C39 -55.4(12) . . . . ?
C23 C24 C40 C42 68.3(8) . . . . ?
C25 C24 C40 C42 -116.6(7) . . . . ?
C23 C24 C40 C43 -172.7(7) . . . . ?
C25 C24 C40 C43 2.4(9) . . . . ?
C23 C24 C40 C41 -52.9(8) . . . . ?
C25 C24 C40 C41 122.2(7) . . . . ?
O8 P3 C44 C45 -107.6(5) . . . . ?
O7 P3 C44 C45 -1.7(6) . . . . ?
Rh1 P3 C44 C45 123.0(5) . . . . ?
O8 P3 C44 C48 83.5(5) . . . . ?
O7 P3 C44 C48 -170.6(5) . . . . ?
Rh1 P3 C44 C48 -46.0(6) . . . . ?
O8 P3 C44 Fe2 166.4(3) . . . . ?
O7 P3 C44 Fe2 -87.7(3) . . . . ?
Rh1 P3 C44 Fe2 37.0(4) . . . . ?
C77 Fe2 C44 C45 -147.2(4) . . . . ?
C48 Fe2 C44 C45 117.5(5) . . . . ?
C78 Fe2 C44 C45 -103.2(4) . . . . ?
C45 Fe2 C44 C45 0.0 . . . . ?
C79 Fe2 C44 C45 -67.9(5) . . . . ?
C80 Fe2 C44 C45 -99.4(55) . . . . ?
C47 Fe2 C44 C45 79.4(4) . . . . ?
C81 Fe2 C44 C45 178.0(4) . . . . ?
C46 Fe2 C44 C45 36.3(4) . . . . ?
C77 Fe2 C44 C48 95.4(4) . . . . ?
C48 Fe2 C44 C48 0.0 . . . . ?
C78 Fe2 C44 C48 139.4(4) . . . . ?
C45 Fe2 C44 C48 -117.5(5) . . . . ?
C79 Fe2 C44 C48 174.6(4) . . . . ?
C80 Fe2 C44 C48 143.2(55) . . . . ?
C47 Fe2 C44 C48 -38.0(4) . . . . ?
C81 Fe2 C44 C48 60.5(5) . . . . ?
C46 Fe2 C44 C48 -81.1(4) . . . . ?
C77 Fe2 C44 P3 -24.4(4) . . . . ?
C48 Fe2 C44 P3 -119.8(5) . . . . ?
C78 Fe2 C44 P3 19.6(4) . . . . ?
C45 Fe2 C44 P3 122.8(5) . . . . ?
C79 Fe2 C44 P3 54.8(6) . . . . ?
C80 Fe2 C44 P3 23.4(57) . . . . ?
C47 Fe2 C44 P3 -157.8(4) . . . . ?
C81 Fe2 C44 P3 -59.3(5) . . . . ?
C46 Fe2 C44 P3 159.1(5) . . . . ?
C48 C44 C45 C46 -0.8(7) . . . . ?
P3 C44 C45 C46 -171.5(5) . . . . ?
Fe2 C44 C45 C46 -60.0(5) . . . . ?
C48 C44 C45 Fe2 59.2(4) . . . . ?
P3 C44 C45 Fe2 -111.5(5) . . . . ?
Fe2 C44 C45 Fe2 0.0 . . . . ?
C77 Fe2 C45 C46 173.7(5) . . . . ?
C44 Fe2 C45 C46 120.7(6) . . . . ?
C48 Fe2 C45 C46 81.3(5) . . . . ?
C78 Fe2 C45 C46 -146.2(4) . . . . ?
C79 Fe2 C45 C46 -102.0(5) . . . . ?
C80 Fe2 C45 C46 -63.7(6) . . . . ?
C47 Fe2 C45 C46 37.4(4) . . . . ?
C81 Fe2 C45 C46 16.1(112) . . . . ?
C46 Fe2 C45 C46 0.000(1) . . . . ?
C77 Fe2 C45 C44 52.9(6) . . . . ?
C44 Fe2 C45 C44 0.0 . . . . ?
C48 Fe2 C45 C44 -39.4(4) . . . . ?
C78 Fe2 C45 C44 93.1(4) . . . . ?
C79 Fe2 C45 C44 137.3(4) . . . . ?
C80 Fe2 C45 C44 175.6(4) . . . . ?
C47 Fe2 C45 C44 -83.3(4) . . . . ?
C81 Fe2 C45 C44 -104.6(111) . . . . ?
C46 Fe2 C45 C44 -120.7(6) . . . . ?
C44 C45 C46 C47 0.6(8) . . . . ?
Fe2 C45 C46 C47 -58.0(5) . . . . ?
C44 C45 C46 Fe2 58.6(4) . . . . ?
Fe2 C45 C46 Fe2 0.0 . . . . ?
C77 Fe2 C46 C45 -91.5(37) . . . . ?
C44 Fe2 C46 C45 -37.2(4) . . . . ?
C48 Fe2 C46 C45 -82.3(4) . . . . ?
C78 Fe2 C46 C45 56.4(6) . . . . ?
C45 Fe2 C46 C45 0.000(1) . . . . ?
C79 Fe2 C46 C45 96.6(5) . . . . ?
C80 Fe2 C46 C45 140.6(4) . . . . ?
C47 Fe2 C46 C45 -119.4(6) . . . . ?
C81 Fe2 C46 C45 -179.4(4) . . . . ?
C77 Fe2 C46 C47 27.9(38) . . . . ?
C44 Fe2 C46 C47 82.2(4) . . . . ?
C48 Fe2 C46 C47 37.1(4) . . . . ?
C78 Fe2 C46 C47 175.8(4) . . . . ?
C45 Fe2 C46 C47 119.4(6) . . . . ?
C79 Fe2 C46 C47 -144.0(4) . . . . ?
C80 Fe2 C46 C47 -100.0(5) . . . . ?
C47 Fe2 C46 C47 0.0 . . . . ?
C81 Fe2 C46 C47 -60.0(6) . . . . ?
C45 C46 C47 C48 -0.2(8) . . . . ?
Fe2 C46 C47 C48 -58.3(5) . . . . ?
C45 C46 C47 Fe2 58.1(5) . . . . ?
Fe2 C46 C47 Fe2 0.0 . . . . ?
C77 Fe2 C47 C46 -177.2(4) . . . . ?
C44 Fe2 C47 C46 -81.5(4) . . . . ?
C48 Fe2 C47 C46 -120.6(6) . . . . ?
C78 Fe2 C47 C46 -128.9(47) . . . . ?
C45 Fe2 C47 C46 -37.3(4) . . . . ?
C79 Fe2 C47 C46 61.6(6) . . . . ?
C80 Fe2 C47 C46 98.4(5) . . . . ?
C81 Fe2 C47 C46 142.2(4) . . . . ?
C46 Fe2 C47 C46 0.0 . . . . ?
C77 Fe2 C47 C48 -56.6(6) . . . . ?
C44 Fe2 C47 C48 39.1(4) . . . . ?
C48 Fe2 C47 C48 0.0 . . . . ?
C78 Fe2 C47 C48 -8.3(50) . . . . ?
C45 Fe2 C47 C48 83.4(4) . . . . ?
C79 Fe2 C47 C48 -177.8(5) . . . . ?
C80 Fe2 C47 C48 -141.0(4) . . . . ?
C81 Fe2 C47 C48 -97.2(4) . . . . ?
C46 Fe2 C47 C48 120.6(6) . . . . ?
C46 C47 C48 C44 -0.3(8) . . . . ?
Fe2 C47 C48 C44 -60.3(4) . . . . ?
C46 C47 C48 Fe2 60.0(5) . . . . ?
Fe2 C47 C48 Fe2 0.0 . . . . ?
C45 C44 C48 C47 0.7(7) . . . . ?
P3 C44 C48 C47 171.6(5) . . . . ?
Fe2 C44 C48 C47 60.9(5) . . . . ?
C45 C44 C48 Fe2 -60.2(4) . . . . ?
P3 C44 C48 Fe2 110.7(5) . . . . ?
Fe2 C44 C48 Fe2 0.0 . . . . ?
C77 Fe2 C48 C47 142.8(4) . . . . ?
C44 Fe2 C48 C47 -118.1(6) . . . . ?
C78 Fe2 C48 C47 179.3(4) . . . . ?
C45 Fe2 C48 C47 -79.5(4) . . . . ?
C79 Fe2 C48 C47 158.3(45) . . . . ?
C80 Fe2 C48 C47 64.6(6) . . . . ?
C47 Fe2 C48 C47 0.0 . . . . ?
C81 Fe2 C48 C47 99.1(4) . . . . ?
C46 Fe2 C48 C47 -36.5(4) . . . . ?
C77 Fe2 C48 C44 -99.1(4) . . . . ?
C44 Fe2 C48 C44 0.0 . . . . ?
C78 Fe2 C48 C44 -62.6(5) . . . . ?
C45 Fe2 C48 C44 38.6(4) . . . . ?
C79 Fe2 C48 C44 -83.6(46) . . . . ?
C80 Fe2 C48 C44 -177.3(4) . . . . ?
C47 Fe2 C48 C44 118.1(6) . . . . ?
C81 Fe2 C48 C44 -142.7(4) . . . . ?
C46 Fe2 C48 C44 81.6(4) . . . . ?
P4 O9 C49 C50 -109.9(6) . . . . ?
P4 O9 C49 C54 71.4(6) . . . . ?
C54 C49 C50 C51 -10.8(9) . . . . ?
O9 C49 C50 C51 170.5(5) . . . . ?
C54 C49 C50 C61 163.8(6) . . . . ?
O9 C49 C50 C61 -14.9(10) . . . . ?
C49 C50 C51 C52 2.7(9) . . . . ?
C61 C50 C51 C52 -172.3(6) . . . . ?
C50 C51 C52 C53 5.2(10) . . . . ?
C50 C51 C52 C65 -174.5(6) . . . . ?
C51 C52 C53 C54 -5.3(9) . . . . ?
C65 C52 C53 C54 174.4(6) . . . . ?
C50 C49 C54 C53 10.9(9) . . . . ?
O9 C49 C54 C53 -170.3(5) . . . . ?
C50 C49 C54 C55 -166.4(6) . . . . ?
O9 C49 C54 C55 12.4(8) . . . . ?
C52 C53 C54 C49 -2.3(9) . . . . ?
C52 C53 C54 C55 175.0(6) . . . . ?
C49 C54 C55 C60 123.6(6) . . . . ?
C53 C54 C55 C60 -53.7(8) . . . . ?
C49 C54 C55 C56 -55.7(9) . . . . ?
C53 C54 C55 C56 127.0(7) . . . . ?
P4 O10 C56 C57 -125.4(5) . . . . ?
P4 O10 C56 C55 62.2(7) . . . . ?
C60 C55 C56 O10 179.7(5) . . . . ?
C54 C55 C56 O10 -1.0(9) . . . . ?
C60 C55 C56 C57 7.4(9) . . . . ?
C54 C55 C56 C57 -173.4(6) . . . . ?
O10 C56 C57 C58 -179.4(5) . . . . ?
C55 C56 C57 C58 -7.4(9) . . . . ?
O10 C56 C57 C73 -2.3(9) . . . . ?
C55 C56 C57 C73 169.7(6) . . . . ?
C56 C57 C58 C59 2.6(10) . . . . ?
C73 C57 C58 C59 -174.6(7) . . . . ?
C57 C58 C59 C60 2.0(11) . . . . ?
C57 C58 C59 C69 -179.4(7) . . . . ?
C58 C59 C60 C55 -2.0(10) . . . . ?
C69 C59 C60 C55 179.4(7) . . . . ?
C56 C55 C60 C59 -2.4(10) . . . . ?
C54 C55 C60 C59 178.2(6) . . . . ?
C49 C50 C61 C63 111.1(11) . . . . ?
C51 C50 C61 C63 -74.4(11) . . . . ?
C49 C50 C61 C62 -122.4(12) . . . . ?
C51 C50 C61 C62 52.0(13) . . . . ?
C49 C50 C61 C64 0.3(12) . . . . ?
C51 C50 C61 C64 174.7(10) . . . . ?
C53 C52 C65 C67 -127.8(9) . . . . ?
C51 C52 C65 C67 51.9(10) . . . . ?
C53 C52 C65 C66 -4.1(11) . . . . ?
C51 C52 C65 C66 175.6(7) . . . . ?
C53 C52 C65 C68 113.3(8) . . . . ?
C51 C52 C65 C68 -67.0(9) . . . . ?
C60 C59 C69 C70 -15.5(12) . . . . ?
C58 C59 C69 C70 166.0(8) . . . . ?
C60 C59 C69 C71 107.5(10) . . . . ?
C58 C59 C69 C71 -71.0(11) . . . . ?
C60 C59 C69 C72 -133.4(9) . . . . ?
C58 C59 C69 C72 48.1(11) . . . . ?
C56 C57 C73 C74 -60.3(8) . . . . ?
C58 C57 C73 C74 116.7(7) . . . . ?
C56 C57 C73 C75 61.5(8) . . . . ?
C58 C57 C73 C75 -121.5(7) . . . . ?
C56 C57 C73 C76 -176.9(7) . . . . ?
C58 C57 C73 C76 0.1(9) . . . . ?
O9 P4 C77 C78 95.7(5) . . . . ?
O10 P4 C77 C78 -160.8(5) . . . . ?
Rh1 P4 C77 C78 -26.9(6) . . . . ?
O9 P4 C77 C81 -90.7(6) . . . . ?
O10 P4 C77 C81 12.8(6) . . . . ?
Rh1 P4 C77 C81 146.7(5) . . . . ?
O9 P4 C77 Fe2 179.7(3) . . . . ?
O10 P4 C77 Fe2 -76.8(4) . . . . ?
Rh1 P4 C77 Fe2 57.1(4) . . . . ?
C44 Fe2 C77 C78 97.4(4) . . . . ?
C48 Fe2 C77 C78 141.5(4) . . . . ?
C78 Fe2 C77 C78 0.0 . . . . ?
C45 Fe2 C77 C78 63.8(6) . . . . ?
C79 Fe2 C77 C78 -37.5(4) . . . . ?
C80 Fe2 C77 C78 -80.4(4) . . . . ?
C47 Fe2 C77 C78 176.2(4) . . . . ?
C81 Fe2 C77 C78 -117.0(6) . . . . ?
C46 Fe2 C77 C78 150.4(36) . . . . ?
C44 Fe2 C77 C81 -145.6(4) . . . . ?
C48 Fe2 C77 C81 -101.5(4) . . . . ?
C78 Fe2 C77 C81 117.0(6) . . . . ?
C45 Fe2 C77 C81 -179.2(4) . . . . ?
C79 Fe2 C77 C81 79.5(4) . . . . ?
C80 Fe2 C77 C81 36.7(4) . . . . ?
C47 Fe2 C77 C81 -66.7(5) . . . . ?
C81 Fe2 C77 C81 0.0 . . . . ?
C46 Fe2 C77 C81 -92.5(37) . . . . ?
C44 Fe2 C77 P4 -20.2(4) . . . . ?
C48 Fe2 C77 P4 23.9(4) . . . . ?
C78 Fe2 C77 P4 -117.6(5) . . . . ?
C45 Fe2 C77 P4 -53.8(6) . . . . ?
C79 Fe2 C77 P4 -155.1(5) . . . . ?
C80 Fe2 C77 P4 162.0(5) . . . . ?
C47 Fe2 C77 P4 58.6(5) . . . . ?
C81 Fe2 C77 P4 125.4(6) . . . . ?
C46 Fe2 C77 P4 32.8(38) . . . . ?
C81 C77 C78 C79 -0.9(7) . . . . ?
P4 C77 C78 C79 174.0(5) . . . . ?
Fe2 C77 C78 C79 60.3(5) . . . . ?
C81 C77 C78 Fe2 -61.2(4) . . . . ?
P4 C77 C78 Fe2 113.6(5) . . . . ?
Fe2 C77 C78 Fe2 0.0 . . . . ?
C77 Fe2 C78 C77 0.0 . . . . ?
C44 Fe2 C78 C77 -97.6(4) . . . . ?
C48 Fe2 C78 C77 -58.9(5) . . . . ?
C45 Fe2 C78 C77 -141.4(4) . . . . ?
C79 Fe2 C78 C77 119.1(6) . . . . ?
C80 Fe2 C78 C77 82.6(4) . . . . ?
C47 Fe2 C78 C77 -51.1(49) . . . . ?
C81 Fe2 C78 C77 39.1(4) . . . . ?
C46 Fe2 C78 C77 -176.7(4) . . . . ?
C77 Fe2 C78 C79 -119.1(6) . . . . ?
C44 Fe2 C78 C79 143.3(4) . . . . ?
C48 Fe2 C78 C79 -178.0(4) . . . . ?
C45 Fe2 C78 C79 99.5(5) . . . . ?
C79 Fe2 C78 C79 0.0 . . . . ?
C80 Fe2 C78 C79 -36.5(4) . . . . ?
C47 Fe2 C78 C79 -170.2(47) . . . . ?
C81 Fe2 C78 C79 -80.0(4) . . . . ?
C46 Fe2 C78 C79 64.1(6) . . . . ?
C77 C78 C79 C80 -0.4(8) . . . . ?
Fe2 C78 C79 C80 59.1(5) . . . . ?
C77 C78 C79 Fe2 -59.5(4) . . . . ?
Fe2 C78 C79 Fe2 0.0 . . . . ?
C77 Fe2 C79 C80 -82.2(4) . . . . ?
C44 Fe2 C79 C80 -177.7(4) . . . . ?
C48 Fe2 C79 C80 -98.1(46) . . . . ?
C78 Fe2 C79 C80 -120.6(6) . . . . ?
C45 Fe2 C79 C80 141.0(4) . . . . ?
C80 Fe2 C79 C80 0.0 . . . . ?
C47 Fe2 C79 C80 58.5(7) . . . . ?
C81 Fe2 C79 C80 -37.7(4) . . . . ?
C46 Fe2 C79 C80 97.2(5) . . . . ?
C77 Fe2 C79 C78 38.4(4) . . . . ?
C44 Fe2 C79 C78 -57.1(6) . . . . ?
C48 Fe2 C79 C78 22.5(48) . . . . ?
C78 Fe2 C79 C78 0.0 . . . . ?
C45 Fe2 C79 C78 -98.4(4) . . . . ?
C80 Fe2 C79 C78 120.6(6) . . . . ?
C47 Fe2 C79 C78 179.1(5) . . . . ?
C81 Fe2 C79 C78 82.9(4) . . . . ?
C46 Fe2 C79 C78 -142.3(4) . . . . ?
C78 C79 C80 C81 1.5(8) . . . . ?
Fe2 C79 C80 C81 59.5(5) . . . . ?
C78 C79 C80 Fe2 -58.0(5) . . . . ?
Fe2 C79 C80 Fe2 0.0 . . . . ?
C77 Fe2 C80 C79 81.8(5) . . . . ?
C44 Fe2 C80 C79 33.2(57) . . . . ?
C48 Fe2 C80 C79 174.3(5) . . . . ?
C78 Fe2 C80 C79 37.1(4) . . . . ?
C45 Fe2 C80 C79 -62.9(6) . . . . ?
C79 Fe2 C80 C79 0.0 . . . . ?
C47 Fe2 C80 C79 -145.6(4) . . . . ?
C81 Fe2 C80 C79 119.2(6) . . . . ?
C46 Fe2 C80 C79 -101.7(5) . . . . ?
C77 Fe2 C80 C81 -37.5(4) . . . . ?
C44 Fe2 C80 C81 -86.0(56) . . . . ?
C48 Fe2 C80 C81 55.1(6) . . . . ?
C78 Fe2 C80 C81 -82.2(4) . . . . ?
C45 Fe2 C80 C81 177.9(4) . . . . ?
C79 Fe2 C80 C81 -119.2(6) . . . . ?
C47 Fe2 C80 C81 95.2(5) . . . . ?
C81 Fe2 C80 C81 0.0 . . . . ?
C46 Fe2 C80 C81 139.1(4) . . . . ?
C79 C80 C81 C77 -2.1(8) . . . . ?
Fe2 C80 C81 C77 57.3(4) . . . . ?
C79 C80 C81 Fe2 -59.3(5) . . . . ?
Fe2 C80 C81 Fe2 0.0 . . . . ?
C78 C77 C81 C80 1.8(7) . . . . ?
P4 C77 C81 C80 -172.6(5) . . . . ?
Fe2 C77 C81 C80 -58.3(5) . . . . ?
C78 C77 C81 Fe2 60.1(4) . . . . ?
P4 C77 C81 Fe2 -114.3(5) . . . . ?
Fe2 C77 C81 Fe2 0.0 . . . . ?
C77 Fe2 C81 C80 120.5(6) . . . . ?
C44 Fe2 C81 C80 175.6(4) . . . . ?
C48 Fe2 C81 C80 -146.1(4) . . . . ?
C78 Fe2 C81 C80 81.1(5) . . . . ?
C45 Fe2 C81 C80 -81.4(111) . . . . ?
C79 Fe2 C81 C80 37.3(4) . . . . ?
C80 Fe2 C81 C80 0.000(1) . . . . ?
C47 Fe2 C81 C80 -102.4(5) . . . . ?
C46 Fe2 C81 C80 -65.7(6) . . . . ?
C77 Fe2 C81 C77 0.0 . . . . ?
C44 Fe2 C81 C77 55.1(6) . . . . ?
C48 Fe2 C81 C77 93.4(4) . . . . ?
C78 Fe2 C81 C77 -39.4(4) . . . . ?
C45 Fe2 C81 C77 158.2(109) . . . . ?
C79 Fe2 C81 C77 -83.2(4) . . . . ?
C80 Fe2 C81 C77 -120.5(6) . . . . ?
C47 Fe2 C81 C77 137.1(4) . . . . ?
C46 Fe2 C81 C77 173.8(4) . . . . ?
C87 C82 C83 C84 -2.0(27) . . . . ?
C82 C83 C84 C85 0.4(29) . . . . ?
C83 C84 C85 C86 0.7(29) . . . . ?
C84 C85 C86 C87 -0.2(26) . . . . ?
C83 C82 C87 C86 2.5(26) . . . . ?
C85 C86 C87 C82 -1.4(25) . . . . ?
C93 C88 C89 C90 -2.0(29) . . . . ?
C88 C89 C90 C91 2.5(35) . . . . ?
C89 C90 C91 C92 -1.2(37) . . . . ?
C90 C91 C92 C93 -0.4(37) . . . . ?
C89 C88 C93 C92 0.2(26) . . . . ?
C91 C92 C93 C88 0.9(32) . . . . ?
C99 C94 C95 C96 -5.7(26) . . . . ?
C94 C95 C96 C97 5.0(27) . . . . ?
C95 C96 C97 C98 3.9(43) . . . . ?
C96 C97 C98 C99 -13.0(52) . . . . ?
C97 C98 C99 C94 12.6(48) . . . . ?
C95 C94 C99 C98 -2.6(37) . . . . ?
