#------------------------------------------------------------------------------
#$Date: 2021-11-16 00:59:25 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270662 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/92/7129237.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_7129237
loop_
_publ_author_name
'Guthardt, Robin'
'Blanckenberg, Johannes'
'Bruhn, Clemens'
'Siemeling, Ulrich'
_publ_section_title
;
 Planar-chiral 1,1’-diaminoferrocenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05287J
_journal_year                    2021
_chemical_formula_moiety         'C32 H50 Cl Fe N2 Rh Si'
_chemical_formula_sum            'C32 H50 Cl Fe N2 Rh Si'
_chemical_formula_weight         685.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-09 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                96.230(4)
_cell_angle_beta                 98.922(4)
_cell_angle_gamma                94.876(4)
_cell_formula_units_Z            4
_cell_length_a                   10.0905(5)
_cell_length_b                   18.0609(9)
_cell_length_c                   18.3689(9)
_cell_measurement_reflns_used    23934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      1.50
_cell_volume                     3269.9(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
 204 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25921
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.847
_diffrn_reflns_theta_min         2.054
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.9662
_exptl_absorpt_correction_T_min  0.5078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         13789
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0773P)²+4.1308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9432
_reflns_number_total             13789
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05287j2.cif
_cod_data_source_block           i3025
_cod_database_code               7129237
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.854
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C59, C60, C63, C64, C31, C32, C28, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 C13, C12, N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
3.a Ternary CH refined with riding coordinates:
 C25(H25), C26(H26), C29(H29), C30(H30), C38(H38), C57(H57), C58(H58),
 C61(H61), C62(H62)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C17(H17A,H17B), C27(H27A,H27B), C28(H28A,H28B), C31(H31A,
 H31B), C32(H32A,H32B), C44(H44A,H44B), C49(H49A,H49B), C59(H59A,H59B),
 C60(H60A,H60B), C63(H63A,H63B), C64(H64A,H64B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C36(H36),
 C37(H37), C40(H40), C41(H41), C42(H42), C43(H43)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.93840(4) 0.19344(2) 0.36782(2) 0.02951(11) Uani 1 1 d . . . . .
Fe1 Fe 0.68973(7) 0.31439(4) 0.13098(4) 0.03346(18) Uani 1 1 d . . . . .
Cl1 Cl 1.04987(15) 0.31567(8) 0.37921(8) 0.0470(4) Uani 1 1 d . . . . .
Si1 Si 0.62346(16) 0.12764(10) 0.05349(9) 0.0435(4) Uani 1 1 d . . . . .
N1 N 0.8699(4) 0.2139(2) 0.2085(2) 0.0324(9) Uani 1 1 d . U . . .
C1 C 0.8244(5) 0.2242(3) 0.2742(3) 0.0308(11) Uani 1 1 d . . . . .
N2 N 0.7166(4) 0.2625(2) 0.2816(2) 0.0299(9) Uani 1 1 d . . . . .
C2 C 0.8320(5) 0.2496(3) 0.1425(3) 0.0306(11) Uani 1 1 d . . . . .
C3 C 0.7351(5) 0.2174(3) 0.0770(3) 0.0338(12) Uani 1 1 d . . . . .
C4 C 0.7335(5) 0.2754(3) 0.0289(3) 0.0349(12) Uani 1 1 d . . . . .
H4 H 0.6783 0.2724 -0.0183 0.042 Uiso 1 1 calc R . . . .
C5 C 0.8260(5) 0.3373(3) 0.0624(3) 0.0363(12) Uani 1 1 d . . . . .
H5 H 0.8432 0.3823 0.0416 0.044 Uiso 1 1 calc R . . . .
C6 C 0.8886(5) 0.3208(3) 0.1324(3) 0.0356(12) Uani 1 1 d . . . . .
H6 H 0.9565 0.3521 0.1663 0.043 Uiso 1 1 calc R . . . .
C7 C 0.6472(5) 0.3048(3) 0.2292(3) 0.0345(12) Uani 1 1 d . . . . .
C8 C 0.5302(5) 0.2784(3) 0.1750(3) 0.0374(12) Uani 1 1 d . . . . .
H8 H 0.4841 0.2293 0.1673 0.045 Uiso 1 1 calc R . . . .
C9 C 0.4956(6) 0.3385(4) 0.1349(3) 0.0463(15) Uani 1 1 d . . . . .
H9 H 0.4234 0.3366 0.0947 0.056 Uiso 1 1 calc R . . . .
C10 C 0.5881(6) 0.4022(4) 0.1656(3) 0.0455(15) Uani 1 1 d . . . . .
H10 H 0.5878 0.4504 0.1493 0.055 Uiso 1 1 calc R . . . .
C11 C 0.6800(6) 0.3820(3) 0.2241(3) 0.0383(12) Uani 1 1 d . . . . .
H11 H 0.7512 0.4142 0.2547 0.046 Uiso 1 1 calc R . . . .
C12 C 0.9654(7) 0.1570(4) 0.1974(4) 0.0590(16) Uani 1 1 d . U . . .
H12A H 0.9961 0.1420 0.2470 0.071 Uiso 1 1 calc R . . . .
H12B H 0.9108 0.1126 0.1677 0.071 Uiso 1 1 calc R . . . .
C13 C 1.0853(7) 0.1686(5) 0.1641(4) 0.0610(18) Uani 1 1 d . U . . .
C14 C 1.0686(6) 0.1785(4) 0.0813(4) 0.0522(16) Uani 1 1 d . . . . .
H14A H 1.0156 0.1343 0.0520 0.078 Uiso 1 1 calc GR . . . .
H14B H 1.1576 0.1847 0.0664 0.078 Uiso 1 1 calc GR . . . .
H14C H 1.0219 0.2230 0.0728 0.078 Uiso 1 1 calc GR . . . .
C15 C 1.1776(6) 0.1092(4) 0.1802(4) 0.0529(16) Uani 1 1 d . . . . .
H15A H 1.1990 0.1085 0.2340 0.079 Uiso 1 1 calc GR . . . .
H15B H 1.2610 0.1201 0.1605 0.079 Uiso 1 1 calc GR . . . .
H15C H 1.1330 0.0603 0.1566 0.079 Uiso 1 1 calc GR . . . .
C16 C 1.1697(8) 0.2448(5) 0.2087(5) 0.075(2) Uani 1 1 d . . . . .
H16A H 1.1201 0.2877 0.1978 0.112 Uiso 1 1 calc GR . . . .
H16B H 1.2581 0.2513 0.1931 0.112 Uiso 1 1 calc GR . . . .
H16C H 1.1819 0.2414 0.2621 0.112 Uiso 1 1 calc GR . . . .
C17 C 0.6869(5) 0.2815(3) 0.3576(3) 0.0314(11) Uani 1 1 d . . . . .
H17A H 0.7209 0.3346 0.3743 0.038 Uiso 1 1 calc R . . . .
H17B H 0.7394 0.2510 0.3909 0.038 Uiso 1 1 calc R . . . .
C18 C 0.5372(5) 0.2703(3) 0.3687(3) 0.0344(12) Uani 1 1 d . . . . .
C19 C 0.4687(5) 0.1941(3) 0.3326(3) 0.0389(13) Uani 1 1 d . . . . .
H19A H 0.4728 0.1889 0.2793 0.058 Uiso 1 1 calc GR . . . .
H19B H 0.3742 0.1897 0.3397 0.058 Uiso 1 1 calc GR . . . .
H19C H 0.5149 0.1547 0.3554 0.058 Uiso 1 1 calc GR . . . .
C20 C 0.4559(6) 0.3334(3) 0.3453(3) 0.0399(13) Uani 1 1 d . . . . .
H20A H 0.5063 0.3817 0.3666 0.060 Uiso 1 1 calc GR . . . .
H20B H 0.3693 0.3288 0.3632 0.060 Uiso 1 1 calc GR . . . .
H20C H 0.4399 0.3304 0.2910 0.060 Uiso 1 1 calc GR . . . .
C21 C 0.5447(6) 0.2718(4) 0.4529(3) 0.0460(14) Uani 1 1 d . . . . .
H21A H 0.5968 0.2318 0.4701 0.069 Uiso 1 1 calc GR . . . .
H21B H 0.4534 0.2643 0.4646 0.069 Uiso 1 1 calc GR . . . .
H21C H 0.5888 0.3204 0.4779 0.069 Uiso 1 1 calc GR . . . .
C22 C 0.6074(7) 0.0794(4) 0.1371(4) 0.0565(17) Uani 1 1 d . . . . .
H22A H 0.6906 0.0569 0.1525 0.085 Uiso 1 1 calc GR . . . .
H22B H 0.5314 0.0401 0.1251 0.085 Uiso 1 1 calc GR . . . .
H22C H 0.5917 0.1158 0.1777 0.085 Uiso 1 1 calc GR . . . .
C23 C 0.6986(8) 0.0685(4) -0.0153(4) 0.072(2) Uani 1 1 d . . . . .
H23A H 0.7040 0.0945 -0.0591 0.108 Uiso 1 1 calc GR . . . .
H23B H 0.6420 0.0207 -0.0302 0.108 Uiso 1 1 calc GR . . . .
H23C H 0.7893 0.0591 0.0070 0.108 Uiso 1 1 calc GR . . . .
C24 C 0.4532(6) 0.1469(4) 0.0079(4) 0.062(2) Uani 1 1 d . . . . .
H24A H 0.4092 0.1751 0.0443 0.093 Uiso 1 1 calc GR . . . .
H24B H 0.3983 0.0994 -0.0113 0.093 Uiso 1 1 calc GR . . . .
H24C H 0.4629 0.1762 -0.0332 0.093 Uiso 1 1 calc GR . . . .
C25 C 0.8873(6) 0.0765(3) 0.3425(3) 0.0404(13) Uani 1 1 d . . . . .
H25 H 0.8432 0.0604 0.2899 0.048 Uiso 1 1 calc R . . . .
C26 C 0.8013(5) 0.1057(3) 0.3877(3) 0.0346(12) Uani 1 1 d . . . . .
H26 H 0.7068 0.1065 0.3616 0.042 Uiso 1 1 calc R . . . .
C27 C 0.8121(7) 0.0992(5) 0.4694(4) 0.064(2) Uani 1 1 d . U . . .
H27A H 0.7302 0.1168 0.4861 0.077 Uiso 1 1 calc R . . . .
H27B H 0.8113 0.0455 0.4759 0.077 Uiso 1 1 calc R . . . .
C28 C 0.9284(6) 0.1392(4) 0.5182(3) 0.0532(17) Uani 1 1 d . U . . .
H28A H 0.9791 0.1021 0.5436 0.064 Uiso 1 1 calc R . . . .
H28B H 0.8957 0.1720 0.5569 0.064 Uiso 1 1 calc R . . . .
C29 C 1.0243(5) 0.1860(3) 0.4836(3) 0.0324(11) Uani 1 1 d . . . . .
H29 H 1.0603 0.2351 0.5135 0.039 Uiso 1 1 calc R . . . .
C30 C 1.1081(5) 0.1574(3) 0.4383(3) 0.0407(13) Uani 1 1 d . . . . .
H30 H 1.1949 0.1895 0.4411 0.049 Uiso 1 1 calc R . . . .
C31 C 1.1166(7) 0.0754(4) 0.4174(5) 0.078(3) Uani 1 1 d . U . . .
H31A H 1.1980 0.0702 0.3941 0.093 Uiso 1 1 calc R . . . .
H31B H 1.1302 0.0516 0.4637 0.093 Uiso 1 1 calc R . . . .
C32 C 1.0035(7) 0.0336(4) 0.3680(4) 0.0574(17) Uani 1 1 d . U . . .
H32A H 0.9691 -0.0080 0.3931 0.069 Uiso 1 1 calc R . . . .
H32B H 1.0366 0.0111 0.3235 0.069 Uiso 1 1 calc R . . . .
Rh2 Rh 0.43457(4) 0.80933(2) 0.26985(2) 0.02752(11) Uani 1 1 d . . . . .
Fe2 Fe 0.13517(7) 0.53696(4) 0.20221(4) 0.02953(17) Uani 1 1 d . . . . .
Cl2 Cl 0.49420(13) 0.75841(8) 0.15662(7) 0.0373(3) Uani 1 1 d . . . . .
Si2 Si 0.15226(14) 0.56016(8) 0.39608(8) 0.0317(3) Uani 1 1 d . . . . .
N3 N 0.3589(4) 0.6492(2) 0.2841(2) 0.0256(8) Uani 1 1 d . . . . .
N4 N 0.1857(4) 0.7049(2) 0.2135(2) 0.0288(9) Uani 1 1 d . . . . .
C33 C 0.3086(5) 0.7095(3) 0.2572(3) 0.0254(10) Uani 1 1 d . . . . .
C34 C 0.3051(4) 0.5726(3) 0.2669(3) 0.0269(10) Uani 1 1 d . . . . .
C35 C 0.2192(5) 0.5317(3) 0.3095(3) 0.0291(11) Uani 1 1 d . . . . .
C36 C 0.1921(5) 0.4577(3) 0.2705(3) 0.0315(11) Uani 1 1 d . . . . .
H36 H 0.1371 0.4181 0.2844 0.038 Uiso 1 1 calc R . . . .
C37 C 0.2589(5) 0.4520(3) 0.2081(3) 0.0324(11) Uani 1 1 d . . . . .
H37 H 0.2563 0.4086 0.1735 0.039 Uiso 1 1 calc R . . . .
C38 C 0.3309(5) 0.5234(3) 0.2069(3) 0.0308(11) Uani 1 1 d . . . . .
H38 H 0.3878 0.5365 0.1692 0.037 Uiso 1 1 calc R . . . .
C39 C 0.0995(5) 0.6383(3) 0.1831(3) 0.0327(11) Uani 1 1 d . . . . .
C40 C -0.0091(5) 0.6052(3) 0.2130(3) 0.0341(12) Uani 1 1 d . . . . .
H40 H -0.0384 0.6237 0.2576 0.041 Uiso 1 1 calc R . . . .
C41 C -0.0669(5) 0.5394(3) 0.1645(3) 0.0367(13) Uani 1 1 d . . . . .
H41 H -0.1404 0.5059 0.1716 0.044 Uiso 1 1 calc R . . . .
C42 C 0.0048(5) 0.5326(3) 0.1036(3) 0.0379(13) Uani 1 1 d . . . . .
H42 H -0.0116 0.4937 0.0632 0.045 Uiso 1 1 calc R . . . .
C43 C 0.1063(5) 0.5951(3) 0.1143(3) 0.0353(12) Uani 1 1 d . . . . .
H43 H 0.1673 0.6059 0.0814 0.042 Uiso 1 1 calc R . . . .
C44 C 0.4785(5) 0.6629(3) 0.3444(3) 0.0288(10) Uani 1 1 d . . . . .
H44A H 0.4476 0.6518 0.3910 0.035 Uiso 1 1 calc R . . . .
H44B H 0.5093 0.7171 0.3507 0.035 Uiso 1 1 calc R . . . .
C45 C 0.6034(5) 0.6197(3) 0.3365(3) 0.0330(11) Uani 1 1 d . . . . .
C46 C 0.6492(5) 0.6259(3) 0.2631(3) 0.0402(13) Uani 1 1 d . . . . .
H46A H 0.5769 0.6038 0.2227 0.060 Uiso 1 1 calc GR . . . .
H46B H 0.7293 0.5992 0.2607 0.060 Uiso 1 1 calc GR . . . .
H46C H 0.6714 0.6788 0.2580 0.060 Uiso 1 1 calc GR . . . .
C47 C 0.7121(5) 0.6606(3) 0.3984(3) 0.0409(13) Uani 1 1 d . . . . .
H47A H 0.7314 0.7124 0.3888 0.061 Uiso 1 1 calc GR . . . .
H47B H 0.7944 0.6353 0.4000 0.061 Uiso 1 1 calc GR . . . .
H47C H 0.6802 0.6604 0.4461 0.061 Uiso 1 1 calc GR . . . .
C48 C 0.5816(5) 0.5376(3) 0.3505(3) 0.0341(12) Uani 1 1 d . . . . .
H48A H 0.5493 0.5351 0.3979 0.051 Uiso 1 1 calc GR . . . .
H48B H 0.6671 0.5152 0.3523 0.051 Uiso 1 1 calc GR . . . .
H48C H 0.5146 0.5099 0.3103 0.051 Uiso 1 1 calc GR . . . .
C49 C 0.1521(5) 0.7704(3) 0.1742(3) 0.0335(12) Uani 1 1 d . . . . .
H49A H 0.1665 0.7589 0.1223 0.040 Uiso 1 1 calc R . . . .
H49B H 0.2179 0.8134 0.1973 0.040 Uiso 1 1 calc R . . . .
C50 C 0.0102(6) 0.7958(4) 0.1721(4) 0.0486(16) Uani 1 1 d . . . . .
C51 C -0.0327(6) 0.8015(4) 0.2481(4) 0.0584(18) Uani 1 1 d . . . . .
H51A H -0.0341 0.7523 0.2660 0.088 Uiso 1 1 calc GR . . . .
H51B H -0.1231 0.8183 0.2444 0.088 Uiso 1 1 calc GR . . . .
H51C H 0.0313 0.8375 0.2830 0.088 Uiso 1 1 calc GR . . . .
C52 C -0.0966(6) 0.7466(5) 0.1144(4) 0.068(2) Uani 1 1 d . . . . .
H52A H -0.0655 0.7418 0.0663 0.102 Uiso 1 1 calc GR . . . .
H52B H -0.1815 0.7697 0.1097 0.102 Uiso 1 1 calc GR . . . .
H52C H -0.1111 0.6969 0.1303 0.102 Uiso 1 1 calc GR . . . .
C53 C 0.0230(7) 0.8740(4) 0.1460(5) 0.076(3) Uani 1 1 d . . . . .
H53A H 0.0896 0.9075 0.1820 0.113 Uiso 1 1 calc GR . . . .
H53B H -0.0646 0.8942 0.1421 0.113 Uiso 1 1 calc GR . . . .
H53C H 0.0521 0.8701 0.0974 0.113 Uiso 1 1 calc GR . . . .
C54 C 0.1463(6) 0.6634(3) 0.4131(3) 0.0393(13) Uani 1 1 d . . . . .
H54A H 0.2317 0.6893 0.4057 0.059 Uiso 1 1 calc GR . . . .
H54B H 0.1321 0.6773 0.4642 0.059 Uiso 1 1 calc GR . . . .
H54C H 0.0720 0.6781 0.3785 0.059 Uiso 1 1 calc GR . . . .
C55 C 0.2657(6) 0.5267(3) 0.4732(3) 0.0415(13) Uani 1 1 d . . . . .
H55A H 0.2595 0.4718 0.4658 0.062 Uiso 1 1 calc GR . . . .
H55B H 0.2382 0.5434 0.5207 0.062 Uiso 1 1 calc GR . . . .
H55C H 0.3589 0.5472 0.4736 0.062 Uiso 1 1 calc GR . . . .
C56 C -0.0217(5) 0.5120(3) 0.3879(3) 0.0399(13) Uani 1 1 d . . . . .
H56A H -0.0796 0.5266 0.3450 0.060 Uiso 1 1 calc GR . . . .
H56B H -0.0584 0.5264 0.4331 0.060 Uiso 1 1 calc GR . . . .
H56C H -0.0185 0.4576 0.3813 0.060 Uiso 1 1 calc GR . . . .
C57 C 0.3305(6) 0.8746(4) 0.3397(3) 0.0455(14) Uani 1 1 d . . . . .
H57 H 0.2361 0.8530 0.3401 0.055 Uiso 1 1 calc R . . . .
C58 C 0.4293(5) 0.8411(3) 0.3838(3) 0.0353(12) Uani 1 1 d . . . . .
H58 H 0.3922 0.8000 0.4095 0.042 Uiso 1 1 calc R . . . .
C59 C 0.5606(6) 0.8822(4) 0.4248(4) 0.0534(15) Uani 1 1 d . U . . .
H59A H 0.5407 0.9287 0.4529 0.064 Uiso 1 1 calc R . . . .
H59B H 0.6011 0.8507 0.4614 0.064 Uiso 1 1 calc R . . . .
C60 C 0.6606(7) 0.9019(5) 0.3784(4) 0.070(2) Uani 1 1 d . U . . .
H60A H 0.7401 0.8748 0.3923 0.084 Uiso 1 1 calc R . . . .
H60B H 0.6902 0.9561 0.3909 0.084 Uiso 1 1 calc R . . . .
C61 C 0.6188(5) 0.8865(3) 0.2965(3) 0.0393(13) Uani 1 1 d . . . . .
H61 H 0.6926 0.8706 0.2696 0.047 Uiso 1 1 calc R . . . .
C62 C 0.5226(6) 0.9203(3) 0.2543(4) 0.0455(15) Uani 1 1 d . . . . .
H62 H 0.5390 0.9259 0.2027 0.055 Uiso 1 1 calc R . . . .
C63 C 0.4490(9) 0.9792(4) 0.2876(6) 0.085(3) Uani 1 1 d . U . . .
H63A H 0.5154 1.0146 0.3228 0.102 Uiso 1 1 calc R . . . .
H63B H 0.4100 1.0073 0.2476 0.102 Uiso 1 1 calc R . . . .
C64 C 0.3420(8) 0.9552(4) 0.3264(5) 0.073(2) Uani 1 1 d . U . . .
H64A H 0.2553 0.9652 0.2978 0.088 Uiso 1 1 calc R . . . .
H64B H 0.3546 0.9865 0.3751 0.088 Uiso 1 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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Rh1 Cl1 84.47(14) . . ?
C1 Rh1 C25 97.2(2) . . ?
C1 Rh1 C26 98.2(2) . . ?
C1 Rh1 C29 162.4(2) . . ?
C1 Rh1 C30 159.5(2) . . ?
C25 Rh1 Cl1 163.19(17) . . ?
C25 Rh1 C26 38.3(2) . . ?
C25 Rh1 C29 93.5(2) . . ?
C25 Rh1 C30 81.8(2) . . ?
C26 Rh1 Cl1 158.15(16) . . ?
C26 Rh1 C29 81.7(2) . . ?
C26 Rh1 C30 93.5(2) . . ?
C29 Rh1 Cl1 89.27(14) . . ?
C30 Rh1 Cl1 90.83(17) . . ?
C30 Rh1 C29 36.6(2) . . ?
C2 Fe1 C3 43.0(2) . . ?
C2 Fe1 C4 69.8(2) . . ?
C2 Fe1 C5 69.7(2) . . ?
C2 Fe1 C6 41.9(2) . . ?
C2 Fe1 C7 93.2(2) . . ?
C2 Fe1 C8 112.4(2) . . ?
C2 Fe1 C9 152.3(2) . . ?
C2 Fe1 C10 153.6(2) . . ?
C2 Fe1 C11 113.7(2) . . ?
C3 Fe1 C4 41.2(2) . . ?
C3 Fe1 C5 69.8(2) . . ?
C3 Fe1 C9 123.1(2) . . ?
C3 Fe1 C10 162.6(2) . . ?
C4 Fe1 C10 132.4(2) . . ?
C5 Fe1 C4 40.3(2) . . ?
C5 Fe1 C9 134.1(2) . . ?
C5 Fe1 C10 116.0(2) . . ?
C6 Fe1 C3 71.3(2) . . ?
C6 Fe1 C4 68.9(2) . . ?
C6 Fe1 C5 40.9(2) . . ?
C6 Fe1 C8 148.6(2) . . ?
C6 Fe1 C9 164.6(3) . . ?
C6 Fe1 C10 124.5(2) . . ?
C6 Fe1 C11 101.1(2) . . ?
C7 Fe1 C3 114.0(2) . . ?
C7 Fe1 C4 155.0(2) . . ?
C7 Fe1 C5 150.8(2) . . ?
C7 Fe1 C6 110.9(2) . . ?
C7 Fe1 C8 42.6(2) . . ?
C7 Fe1 C9 70.1(2) . . ?
C7 Fe1 C10 69.7(2) . . ?
C7 Fe1 C11 42.1(2) . . ?
C8 Fe1 C3 101.8(2) . . ?
C8 Fe1 C4 126.2(2) . . ?
C8 Fe1 C5 165.9(2) . . ?
C8 Fe1 C9 40.8(2) . . ?
C8 Fe1 C10 68.8(2) . . ?
C8 Fe1 C11 70.3(2) . . ?
C9 Fe1 C4 117.1(2) . . ?
C9 Fe1 C10 40.5(3) . . ?
C11 Fe1 C3 152.0(2) . . ?
C11 Fe1 C4 161.8(2) . . ?
C11 Fe1 C5 122.5(2) . . ?
C11 Fe1 C9 68.9(2) . . ?
C11 Fe1 C10 40.5(2) . . ?
C3 Si1 C22 112.2(3) . . ?
C3 Si1 C24 109.1(3) . . ?
C22 Si1 C24 109.8(3) . . ?
C23 Si1 C3 106.5(3) . . ?
C23 Si1 C22 111.0(4) . . ?
C23 Si1 C24 108.1(4) . . ?
C1 N1 C2 128.0(4) . . ?
C1 N1 C12 119.5(4) . . ?
C2 N1 C12 112.4(4) . . ?
N1 C1 Rh1 118.7(3) . . ?
N2 C1 Rh1 119.3(4) . . ?
N2 C1 N1 121.4(4) . . ?
C1 N2 C7 127.7(4) . . ?
C1 N2 C17 117.8(4) . . ?
C7 N2 C17 112.3(4) . . ?
N1 C2 Fe1 124.0(4) . . ?
N1 C2 C3 126.1(4) . . ?
C3 C2 Fe1 72.6(3) . . ?
C6 C2 Fe1 71.6(3) . . ?
C6 C2 N1 123.5(4) . . ?
C6 C2 C3 110.3(4) . . ?
Si1 C3 Fe1 126.3(3) . . ?
C2 C3 Fe1 64.4(3) . . ?
C2 C3 Si1 133.1(4) . . ?
C4 C3 Fe1 70.0(3) . . ?
C4 C3 Si1 123.0(4) . . ?
C4 C3 C2 103.7(4) . . ?
Fe1 C4 H4 128.2 . . ?
C3 C4 Fe1 68.8(3) . . ?
C3 C4 H4 125.0 . . ?
C5 C4 Fe1 69.6(3) . . ?
C5 C4 C3 110.1(5) . . ?
C5 C4 H4 125.0 . . ?
Fe1 C5 H5 128.1 . . ?
C4 C5 Fe1 70.1(3) . . ?
C4 C5 H5 125.8 . . ?
C4 C5 C6 108.3(5) . . ?
C6 C5 Fe1 67.5(3) . . ?
C6 C5 H5 125.8 . . ?
Fe1 C6 H6 127.2 . . ?
C2 C6 Fe1 66.4(3) . . ?
C2 C6 C5 107.5(5) . . ?
C2 C6 H6 126.3 . . ?
C5 C6 Fe1 71.6(3) . . ?
C5 C6 H6 126.3 . . ?
N2 C7 Fe1 124.9(4) . . ?
N2 C7 C8 126.5(5) . . ?
C8 C7 Fe1 71.0(3) . . ?
C11 C7 Fe1 71.6(3) . . ?
C11 C7 N2 125.4(5) . . ?
C11 C7 C8 108.0(5) . . ?
Fe1 C8 H8 127.3 . . ?
C7 C8 Fe1 66.4(3) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 Fe1 71.5(3) . . ?
C9 C8 C7 107.6(5) . . ?
C9 C8 H8 126.2 . . ?
Fe1 C9 H9 128.0 . . ?
C8 C9 Fe1 67.7(3) . . ?
C8 C9 H9 126.0 . . ?
C8 C9 C10 108.0(5) . . ?
C10 C9 Fe1 69.9(3) . . ?
C10 C9 H9 126.0 . . ?
Fe1 C10 H10 128.3 . . ?
C9 C10 Fe1 69.6(3) . . ?
C9 C10 H10 125.7 . . ?
C11 C10 Fe1 68.0(3) . . ?
C11 C10 C9 108.6(5) . . ?
C11 C10 H10 125.7 . . ?
Fe1 C11 H11 127.6 . . ?
C7 C11 Fe1 66.3(3) . . ?
C7 C11 H11 126.1 . . ?
C10 C11 Fe1 71.5(3) . . ?
C10 C11 C7 107.7(5) . . ?
C10 C11 H11 126.1 . . ?
N1 C12 H12A 106.1 . . ?
N1 C12 H12B 106.1 . . ?
H12A C12 H12B 106.3 . . ?
C13 C12 N1 124.8(6) . . ?
C13 C12 H12A 106.1 . . ?
C13 C12 H12B 106.1 . . ?
C12 C13 C14 118.6(6) . . ?
C12 C13 C15 110.7(6) . . ?
C12 C13 C16 106.3(6) . . ?
C14 C13 C16 106.4(6) . . ?
C15 C13 C14 109.9(6) . . ?
C15 C13 C16 103.7(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 107.9 . . ?
N2 C17 H17B 107.9 . . ?
N2 C17 C18 117.6(4) . . ?
H17A C17 H17B 107.2 . . ?
C18 C17 H17A 107.9 . . ?
C18 C17 H17B 107.9 . . ?
C19 C18 C17 111.9(4) . . ?
C19 C18 C20 111.8(4) . . ?
C19 C18 C21 107.6(4) . . ?
C20 C18 C17 113.5(4) . . ?
C20 C18 C21 107.2(5) . . ?
C21 C18 C17 104.4(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 H25 113.8 . . ?
C26 C25 Rh1 70.8(3) . . ?
C26 C25 H25 113.8 . . ?
C26 C25 C32 124.9(6) . . ?
C32 C25 Rh1 111.8(4) . . ?
C32 C25 H25 113.8 . . ?
Rh1 C26 H26 114.0 . . ?
C25 C26 Rh1 70.8(3) . . ?
C25 C26 H26 114.0 . . ?
C25 C26 C27 124.6(6) . . ?
C27 C26 Rh1 111.4(4) . . ?
C27 C26 H26 114.0 . . ?
C26 C27 H27A 108.0 . . ?
C26 C27 H27B 108.0 . . ?
H27A C27 H27B 107.2 . . ?
C28 C27 C26 117.3(5) . . ?
C28 C27 H27A 108.0 . . ?
C28 C27 H27B 108.0 . . ?
C27 C28 H28A 108.0 . . ?
C27 C28 H28B 108.0 . . ?
C27 C28 C29 117.1(5) . . ?
H28A C28 H28B 107.3 . . ?
C29 C28 H28A 108.0 . . ?
C29 C28 H28B 108.0 . . ?
Rh1 C29 H29 114.5 . . ?
C28 C29 Rh1 110.0(3) . . ?
C28 C29 H29 114.5 . . ?
C30 C29 Rh1 70.9(3) . . ?
C30 C29 C28 124.1(6) . . ?
C30 C29 H29 114.5 . . ?
Rh1 C30 H30 114.1 . . ?
C29 C30 Rh1 72.6(3) . . ?
C29 C30 H30 114.1 . . ?
C29 C30 C31 124.7(6) . . ?
C31 C30 Rh1 109.7(4) . . ?
C31 C30 H30 114.1 . . ?
C30 C31 H31A 108.0 . . ?
C30 C31 H31B 108.0 . . ?
H31A C31 H31B 107.2 . . ?
C32 C31 C30 117.4(5) . . ?
C32 C31 H31A 108.0 . . ?
C32 C31 H31B 108.0 . . ?
C25 C32 H32A 108.2 . . ?
C25 C32 H32B 108.2 . . ?
C31 C32 C25 116.6(6) . . ?
C31 C32 H32A 108.2 . . ?
C31 C32 H32B 108.2 . . ?
H32A C32 H32B 107.3 . . ?
C33 Rh2 Cl2 83.56(13) . . ?
C33 Rh2 C57 98.2(2) . . ?
C33 Rh2 C58 97.4(2) . . ?
C33 Rh2 C61 159.3(2) . . ?
C33 Rh2 C62 162.6(2) . . ?
C57 Rh2 Cl2 157.04(17) . . ?
C57 Rh2 C58 38.8(2) . . ?
C57 Rh2 C61 93.6(2) . . ?
C57 Rh2 C62 81.4(3) . . ?
C58 Rh2 Cl2 163.97(15) . . ?
C58 Rh2 C61 81.3(2) . . ?
C58 Rh2 C62 93.2(2) . . ?
C61 Rh2 Cl2 92.12(17) . . ?
C61 Rh2 C62 36.7(2) . . ?
C62 Rh2 Cl2 90.12(19) . . ?
C34 Fe2 C35 43.02(19) . . ?
C34 Fe2 C36 69.75(19) . . ?
C34 Fe2 C37 70.0(2) . . ?
C34 Fe2 C38 41.9(2) . . ?
C34 Fe2 C39 92.4(2) . . ?
C34 Fe2 C40 113.0(2) . . ?
C34 Fe2 C41 153.8(2) . . ?
C34 Fe2 C42 151.5(2) . . ?
C34 Fe2 C43 111.2(2) . . ?
C35 Fe2 C36 40.8(2) . . ?
C35 Fe2 C37 69.4(2) . . ?
C35 Fe2 C41 125.3(2) . . ?
C35 Fe2 C42 164.9(2) . . ?
C37 Fe2 C36 40.1(2) . . ?
C38 Fe2 C35 70.8(2) . . ?
C38 Fe2 C36 68.7(2) . . ?
C38 Fe2 C37 41.2(2) . . ?
C38 Fe2 C40 149.2(2) . . ?
C38 Fe2 C41 162.7(2) . . ?
C38 Fe2 C42 122.7(2) . . ?
C38 Fe2 C43 100.1(2) . . ?
C39 Fe2 C35 112.9(2) . . ?
C39 Fe2 C36 153.4(2) . . ?
C39 Fe2 C37 151.7(2) . . ?
C39 Fe2 C38 111.3(2) . . ?
C39 Fe2 C40 41.9(2) . . ?
C39 Fe2 C41 70.1(2) . . ?
C39 Fe2 C42 70.3(2) . . ?
C39 Fe2 C43 42.0(2) . . ?
C40 Fe2 C35 102.8(2) . . ?
C40 Fe2 C36 126.5(2) . . ?
C40 Fe2 C37 165.7(2) . . ?
C40 Fe2 C41 41.2(2) . . ?
C40 Fe2 C42 69.2(2) . . ?
C40 Fe2 C43 69.8(2) . . ?
C41 Fe2 C36 118.3(2) . . ?
C41 Fe2 C37 133.3(2) . . ?
C41 Fe2 C42 40.5(2) . . ?
C42 Fe2 C36 133.6(2) . . ?
C42 Fe2 C37 115.3(2) . . ?
C43 Fe2 C35 149.7(2) . . ?
C43 Fe2 C36 162.8(2) . . ?
C43 Fe2 C37 123.0(2) . . ?
C43 Fe2 C41 69.0(2) . . ?
C43 Fe2 C42 41.2(2) . . ?
C35 Si2 C54 112.3(2) . . ?
C35 Si2 C55 106.3(2) . . ?
C35 Si2 C56 108.5(2) . . ?
C54 Si2 C55 111.0(3) . . ?
C54 Si2 C56 109.2(3) . . ?
C55 Si2 C56 109.5(3) . . ?
C33 N3 C34 128.1(4) . . ?
C33 N3 C44 117.6(4) . . ?
C34 N3 C44 114.1(4) . . ?
C33 N4 C39 126.9(4) . . ?
C33 N4 C49 117.8(4) . . ?
C39 N4 C49 112.7(4) . . ?
N3 C33 Rh2 118.6(3) . . ?
N3 C33 N4 122.4(4) . . ?
N4 C33 Rh2 118.4(3) . . ?
N3 C34 Fe2 124.8(3) . . ?
N3 C34 C35 126.0(4) . . ?
C35 C34 Fe2 71.8(3) . . ?
C38 C34 Fe2 71.2(3) . . ?
C38 C34 N3 124.9(4) . . ?
C38 C34 C35 109.1(4) . . ?
Si2 C35 Fe2 128.8(3) . . ?
C34 C35 Fe2 65.1(3) . . ?
C34 C35 Si2 132.1(4) . . ?
C36 C35 Fe2 70.6(3) . . ?
C36 C35 Si2 122.9(4) . . ?
C36 C35 C34 105.0(4) . . ?
Fe2 C36 H36 128.4 . . ?
C35 C36 Fe2 68.6(3) . . ?
C35 C36 H36 124.9 . . ?
C37 C36 Fe2 69.8(3) . . ?
C37 C36 C35 110.3(4) . . ?
C37 C36 H36 124.9 . . ?
Fe2 C37 H37 128.1 . . ?
C36 C37 Fe2 70.1(3) . . ?
C36 C37 H37 126.3 . . ?
C36 C37 C38 107.5(5) . . ?
C38 C37 Fe2 67.1(3) . . ?
C38 C37 H37 126.3 . . ?
Fe2 C38 H38 125.9 . . ?
C34 C38 Fe2 66.9(3) . . ?
C34 C38 C37 108.1(4) . . ?
C34 C38 H38 125.9 . . ?
C37 C38 Fe2 71.6(3) . . ?
C37 C38 H38 125.9 . . ?
N4 C39 Fe2 125.2(3) . . ?
C40 C39 Fe2 71.0(3) . . ?
C40 C39 N4 127.2(5) . . ?
C40 C39 C43 108.2(5) . . ?
C43 C39 Fe2 71.4(3) . . ?
C43 C39 N4 124.6(4) . . ?
Fe2 C40 H40 127.2 . . ?
C39 C40 Fe2 67.1(3) . . ?
C39 C40 H40 125.9 . . ?
C39 C40 C41 108.2(5) . . ?
C41 C40 Fe2 71.3(3) . . ?
C41 C40 H40 125.9 . . ?
Fe2 C41 H41 128.3 . . ?
C40 C41 Fe2 67.5(3) . . ?
C40 C41 H41 126.0 . . ?
C42 C41 Fe2 69.8(3) . . ?
C42 C41 C40 108.0(5) . . ?
C42 C41 H41 126.0 . . ?
Fe2 C42 H42 127.8 . . ?
C41 C42 Fe2 69.7(3) . . ?
C41 C42 H42 126.2 . . ?
C41 C42 C43 107.7(5) . . ?
C43 C42 Fe2 67.9(3) . . ?
C43 C42 H42 126.2 . . ?
Fe2 C43 H43 128.0 . . ?
C39 C43 Fe2 66.6(3) . . ?
C39 C43 C42 107.9(5) . . ?
C39 C43 H43 126.1 . . ?
C42 C43 Fe2 70.9(3) . . ?
C42 C43 H43 126.1 . . ?
N3 C44 H44A 107.5 . . ?
N3 C44 H44B 107.5 . . ?
N3 C44 C45 119.3(4) . . ?
H44A C44 H44B 107.0 . . ?
C45 C44 H44A 107.5 . . ?
C45 C44 H44B 107.5 . . ?
C46 C45 C44 111.8(4) . . ?
C46 C45 C47 108.8(4) . . ?
C46 C45 C48 111.3(5) . . ?
C47 C45 C44 103.3(4) . . ?
C47 C45 C48 108.3(4) . . ?
C48 C45 C44 113.0(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 H49A 107.7 . . ?
N4 C49 H49B 107.7 . . ?
N4 C49 C50 118.6(4) . . ?
H49A C49 H49B 107.1 . . ?
C50 C49 H49A 107.7 . . ?
C50 C49 H49B 107.7 . . ?
C49 C50 C53 104.0(5) . . ?
C51 C50 C49 112.2(5) . . ?
C51 C50 C52 110.6(5) . . ?
C51 C50 C53 109.9(6) . . ?
C52 C50 C49 112.9(6) . . ?
C52 C50 C53 106.9(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si2 C55 H55A 109.5 . . ?
Si2 C55 H55B 109.5 . . ?
Si2 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si2 C56 H56A 109.5 . . ?
Si2 C56 H56B 109.5 . . ?
Si2 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Rh2 C57 H57 113.9 . . ?
C58 C57 Rh2 71.1(3) . . ?
C58 C57 H57 113.9 . . ?
C58 C57 C64 124.7(6) . . ?
C64 C57 Rh2 111.6(5) . . ?
C64 C57 H57 113.9 . . ?
Rh2 C58 H58 114.0 . . ?
C57 C58 Rh2 70.1(3) . . ?
C57 C58 H58 114.0 . . ?
C57 C58 C59 124.2(6) . . ?
C59 C58 Rh2 112.7(4) . . ?
C59 C58 H58 114.0 . . ?
C58 C59 H59A 108.4 . . ?
C58 C59 H59B 108.4 . . ?
H59A C59 H59B 107.5 . . ?
C60 C59 C58 115.5(5) . . ?
C60 C59 H59A 108.4 . . ?
C60 C59 H59B 108.4 . . ?
C59 C60 H60A 107.9 . . ?
C59 C60 H60B 107.9 . . ?
C59 C60 C61 117.5(5) . . ?
H60A C60 H60B 107.2 . . ?
C61 C60 H60A 107.9 . . ?
C61 C60 H60B 107.9 . . ?
Rh2 C61 H61 113.7 . . ?
C60 C61 Rh2 110.0(4) . . ?
C60 C61 H61 113.7 . . ?
C62 C61 Rh2 71.9(3) . . ?
C62 C61 C60 126.1(6) . . ?
C62 C61 H61 113.7 . . ?
Rh2 C62 H62 115.1 . . ?
C61 C62 Rh2 71.4(3) . . ?
C61 C62 H62 115.1 . . ?
C61 C62 C63 121.9(7) . . ?
C63 C62 Rh2 110.3(5) . . ?
C63 C62 H62 115.1 . . ?
C62 C63 H63A 108.0 . . ?
C62 C63 H63B 108.0 . . ?
H63A C63 H63B 107.2 . . ?
C64 C63 C62 117.2(6) . . ?
C64 C63 H63A 108.0 . . ?
C64 C63 H63B 108.0 . . ?
C57 C64 H64A 108.1 . . ?
C57 C64 H64B 108.1 . . ?
C63 C64 C57 116.7(6) . . ?
C63 C64 H64A 108.1 . . ?
C63 C64 H64B 108.1 . . ?
H64A C64 H64B 107.3 . . ?
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 Cl1 2.3636(14) . ?
Rh1 C1 2.072(5) . ?
Rh1 C25 2.114(6) . ?
Rh1 C26 2.114(5) . ?
Rh1 C29 2.192(5) . ?
Rh1 C30 2.171(5) . ?
Fe1 C2 1.929(5) . ?
Fe1 C3 2.041(6) . ?
Fe1 C4 2.056(5) . ?
Fe1 C5 2.050(5) . ?
Fe1 C6 1.997(5) . ?
Fe1 C7 1.941(5) . ?
Fe1 C8 2.002(5) . ?
Fe1 C9 2.053(6) . ?
Fe1 C10 2.057(6) . ?
Fe1 C11 2.012(6) . ?
Si1 C3 1.862(6) . ?
Si1 C22 1.868(6) . ?
Si1 C23 1.859(8) . ?
Si1 C24 1.868(7) . ?
N1 C1 1.356(7) . ?
N1 C2 1.449(6) . ?
N1 C12 1.486(7) . ?
C1 N2 1.355(6) . ?
N2 C7 1.430(6) . ?
N2 C17 1.483(6) . ?
C2 C3 1.459(7) . ?
C2 C6 1.406(7) . ?
C3 C4 1.441(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.432(7) . ?
C7 C11 1.422(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.414(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.424(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.408(8) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.449(9) . ?
C13 C14 1.534(9) . ?
C13 C15 1.503(8) . ?
C13 C16 1.622(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.555(7) . ?
C18 C19 1.519(8) . ?
C18 C20 1.521(7) . ?
C18 C21 1.533(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.388(8) . ?
C25 C32 1.502(8) . ?
C26 H26 1.0000 . ?
C26 C27 1.507(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.446(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.491(7) . ?
C29 H29 1.0000 . ?
C29 C30 1.369(8) . ?
C30 H30 1.0000 . ?
C30 C31 1.504(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.442(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
Rh2 Cl2 2.3666(14) . ?
Rh2 C33 2.086(5) . ?
Rh2 C57 2.107(6) . ?
Rh2 C58 2.119(5) . ?
Rh2 C61 2.183(5) . ?
Rh2 C62 2.189(5) . ?
Fe2 C34 1.944(4) . ?
Fe2 C35 2.036(5) . ?
Fe2 C36 2.063(5) . ?
Fe2 C37 2.060(5) . ?
Fe2 C38 2.000(5) . ?
Fe2 C39 1.952(5) . ?
Fe2 C40 2.005(5) . ?
Fe2 C41 2.055(5) . ?
Fe2 C42 2.056(5) . ?
Fe2 C43 2.017(5) . ?
Si2 C35 1.862(5) . ?
Si2 C54 1.865(6) . ?
Si2 C55 1.866(5) . ?
Si2 C56 1.869(5) . ?
N3 C33 1.348(6) . ?
N3 C34 1.427(6) . ?
N3 C44 1.489(6) . ?
N4 C33 1.359(6) . ?
N4 C39 1.430(6) . ?
N4 C49 1.486(6) . ?
C34 C35 1.462(6) . ?
C34 C38 1.410(7) . ?
C35 C36 1.428(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.415(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.430(7) . ?
C38 H38 1.0000 . ?
C39 C40 1.416(7) . ?
C39 C43 1.424(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.429(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.423(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.434(7) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.555(7) . ?
C45 C46 1.505(8) . ?
C45 C47 1.528(7) . ?
C45 C48 1.537(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.536(7) . ?
C50 C51 1.520(10) . ?
C50 C52 1.534(10) . ?
C50 C53 1.543(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.405(8) . ?
C57 C64 1.499(9) . ?
C58 H58 1.0000 . ?
C58 C59 1.508(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.465(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.486(9) . ?
C61 H61 1.0000 . ?
C61 C62 1.375(8) . ?
C62 H62 1.0000 . ?
C62 C63 1.480(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.444(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 40.0 0.0 ?
2 0.500 0.500 0.000 203.4 46.1 ?
