#------------------------------------------------------------------------------
#$Date: 2022-08-20 00:58:57 +0300 (Sat, 20 Aug 2022) $
#$Revision: 277325 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130576.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_7130576
loop_
_publ_author_name
'Volk, Julia'
'Heinz, Myron'
'Leibold, Michael'
'Bruhn, Clemens'
'Bens, Tobias'
'Sarkar, Biprajit'
'Holthausen, Max C.'
'Siemeling, Ulrich'
_publ_section_title
;
 A crystalline cyclic (alkyl)(amino)carbene with a
 1,1‘-ferrocenylene backbone
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03871D
_journal_year                    2022
_chemical_formula_moiety         'C34 H29 Cl Fe N O Rh'
_chemical_formula_sum            'C68 H58 Cl2 Fe2 N2 O2 Rh2'
_chemical_formula_weight         1323.58
_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             2022-04-27
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                104.324(6)
_cell_angle_beta                 96.718(6)
_cell_angle_gamma                105.380(5)
_cell_formula_units_Z            1
_cell_length_a                   8.9516(6)
_cell_length_b                   12.6216(9)
_cell_length_c                   12.8792(10)
_cell_measurement_reflns_used    9139
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      1.66
_cell_volume                     1333.19(18)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_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 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
 203 frames, detector distance = 130 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           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9326
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.831
_diffrn_reflns_theta_min         1.664
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.9745
_exptl_absorpt_correction_T_min  0.9137
_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, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0418P)²+5.5140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3662
_reflns_number_total             5034
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03871d2.cif
_cod_data_source_block           i3310
_cod_original_cell_volume        1333.19(17)
_cod_database_code               7130576
_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   0.975
_shelx_estimated_absorpt_t_min   0.915
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '130.0 mm'
_stoe_detector_pixelsize_x       '0.150 mm'
_stoe_detector_pixelsize_y       '0.150 mm'
_stoe_detector_size_x            '34.0 cm'
_stoe_detector_size_y            '34.0 cm'
_stoe_evaluation_integration_a   12.0
_stoe_evaluation_integration_b   0.0
_stoe_evaluation_integration_ems 0.012
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max -
_stoe_evaluation_lana_bos_l_odd_max -
_stoe_evaluation_lana_completeness 98.0
_stoe_evaluation_lana_dxs_max_order -
_stoe_evaluation_lana_dys_max_order -
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 51.7
_stoe_evaluation_lana_max_2theta_desired 51.7
_stoe_evaluation_lana_mean_redundancy 1.9
_stoe_evaluation_lana_number_refls_after_or 9328
_stoe_evaluation_lana_number_refls_outliers 964
_stoe_evaluation_lana_number_refls_total 10292
_stoe_evaluation_lana_number_refls_unique 5036
_stoe_evaluation_lana_number_refls_written 9328
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group -1
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta           5.1   10.7   16.3   21.9   27.5   33.1   38.7   44.3   49.9
#----------------------------------------------------------------------------
<Resolution>    6.80   3.66   2.47   1.86   1.48   1.24   1.07   0.94   0.85
N(total)          38    177    393    713   1058   1473   1953   2424   2063
<Redundancy>     1.9    2.1    2.0    1.9    1.9    1.9    1.9    1.8    1.8
Complet. [%%]    94.7   97.5   98.9  100.0   99.8   99.9  100.0   99.8   91.8
<I/sigma>      375.8  127.6   89.2   58.8   35.8   21.0   12.9    6.6    3.5
R(int)         0.066  0.023  0.033  0.027  0.034  0.046  0.067  0.108  0.164
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     i3310
_stoe_measurement_max_exposure_per_frame '660.0 s'
_stoe_measurement_mean_exposure_per_frame '660.0 s'
_stoe_measurement_min_exposure_per_frame '660.0 s'
_stoe_measurement_total_exposure_time '37.2 h'
_stoe_measurement_total_frame_number 203
_stoe_measurement_total_run_number 2
_stoe_measurement_tube_power     '50.0 W'
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 0.10912(5) 0.61695(4) 0.62096(4) 0.02450(14) Uani 1 1 d . . . . .
Fe1 Fe 0.70844(9) 0.89623(7) 0.75228(7) 0.0274(2) Uani 1 1 d . . . . .
Cl1 Cl -0.16587(16) 0.51130(12) 0.53594(12) 0.0302(3) Uani 1 1 d . . . . .
O1 O 0.0009(5) 0.6792(4) 0.8284(4) 0.0459(12) Uani 1 1 d . . . . .
N1 N 0.4128(5) 0.7297(4) 0.7714(4) 0.0237(10) Uani 1 1 d . . . . .
C1 C 0.3200(7) 0.7264(5) 0.6810(4) 0.0244(12) Uani 1 1 d . . . . .
C2 C 0.3682(6) 0.8214(4) 0.6198(4) 0.0216(11) Uani 1 1 d . . . . .
C3 C 0.5440(7) 0.8672(5) 0.6231(5) 0.0281(13) Uani 1 1 d . . . . .
C4 C 0.6386(7) 0.9859(5) 0.6569(5) 0.0324(14) Uani 1 1 d . . . . .
H4 H 0.6006 1.0482 0.6773 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7984(8) 0.9931(6) 0.6542(5) 0.0412(16) Uani 1 1 d . . . . .
H5 H 0.8830 1.0602 0.6736 0.049 Uiso 1 1 calc R U . . .
C6 C 0.8062(8) 0.8813(7) 0.6173(5) 0.0446(18) Uani 1 1 d . . . . .
H6 H 0.8979 0.8617 0.6081 0.053 Uiso 1 1 calc R U . . .
C7 C 0.6528(7) 0.8024(6) 0.5960(5) 0.0327(14) Uani 1 1 d . . . . .
H7 H 0.6265 0.7229 0.5694 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5660(7) 0.8095(5) 0.8259(5) 0.0269(12) Uani 1 1 d . . . . .
C9 C 0.6073(7) 0.9297(5) 0.8832(5) 0.0297(13) Uani 1 1 d . . . . .
H9 H 0.5379 0.9726 0.8956 0.036 Uiso 1 1 calc R U . . .
C10 C 0.7735(7) 0.9704(5) 0.9171(5) 0.0334(14) Uani 1 1 d . . . . .
H10 H 0.8330 1.0460 0.9536 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8345(7) 0.8769(5) 0.8864(5) 0.0345(14) Uani 1 1 d . . . . .
H11 H 0.9404 0.8807 0.8997 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7064(7) 0.7765(5) 0.8319(5) 0.0294(13) Uani 1 1 d . . . . .
H12 H 0.7129 0.7027 0.8050 0.035 Uiso 1 1 calc R U . . .
C13 C 0.0471(7) 0.6589(5) 0.7469(5) 0.0353(14) Uani 1 1 d . . . . .
C14 C 0.3723(6) 0.6367(5) 0.8217(4) 0.0240(12) Uani 1 1 d . . . . .
C15 C 0.3908(6) 0.5295(5) 0.7718(4) 0.0253(12) Uani 1 1 d . . . . .
C16 C 0.3561(7) 0.4456(5) 0.8256(5) 0.0282(13) Uani 1 1 d . . . . .
H16 H 0.3681 0.3745 0.7939 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3051(7) 0.4623(5) 0.9229(5) 0.0307(13) Uani 1 1 d . . . . .
C18 C 0.2943(7) 0.5700(5) 0.9715(5) 0.0298(13) Uani 1 1 d . . . . .
H18 H 0.2611 0.5830 1.0380 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3312(7) 0.6599(5) 0.9249(5) 0.0277(13) Uani 1 1 d . . . . .
C20 C 0.4522(7) 0.5046(5) 0.6678(5) 0.0309(13) Uani 1 1 d . . . . .
H20A H 0.4545 0.5653 0.6349 0.046 Uiso 1 1 calc R U . . .
H20B H 0.3843 0.4332 0.6184 0.046 Uiso 1 1 calc R U . . .
H20C H 0.5570 0.4994 0.6836 0.046 Uiso 1 1 calc R U . . .
C21 C 0.2669(8) 0.3702(5) 0.9789(5) 0.0393(15) Uani 1 1 d . . . . .
H21A H 0.1569 0.3271 0.9555 0.059 Uiso 1 1 calc R U . . .
H21B H 0.2898 0.4047 1.0566 0.059 Uiso 1 1 calc R U . . .
H21C H 0.3295 0.3198 0.9604 0.059 Uiso 1 1 calc R U . . .
C22 C 0.3290(8) 0.7764(5) 0.9882(5) 0.0355(14) Uani 1 1 d . . . . .
H22A H 0.4322 0.8197 1.0313 0.053 Uiso 1 1 calc R U . . .
H22B H 0.2540 0.7680 1.0355 0.053 Uiso 1 1 calc R U . . .
H22C H 0.2993 0.8161 0.9385 0.053 Uiso 1 1 calc R U . . .
C23 C 0.3079(6) 0.9240(5) 0.6705(4) 0.0248(12) Uani 1 1 d . . . . .
C24 C 0.2575(7) 0.9416(5) 0.7676(5) 0.0275(13) Uani 1 1 d . . . . .
H24 H 0.2568 0.8896 0.8077 0.033 Uiso 1 1 calc R U . . .
C25 C 0.2068(7) 1.0372(5) 0.8076(5) 0.0308(13) Uani 1 1 d . . . . .
H25 H 0.1737 1.0482 0.8741 0.037 Uiso 1 1 calc R U . . .
C26 C 0.2057(7) 1.1145(5) 0.7497(5) 0.0287(13) Uani 1 1 d . . . . .
H26 H 0.1718 1.1778 0.7762 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2554(7) 1.0969(5) 0.6522(5) 0.0306(13) Uani 1 1 d . . . . .
H27 H 0.2551 1.1490 0.6123 0.037 Uiso 1 1 calc R U . . .
C28 C 0.3062(7) 1.0031(5) 0.6117(5) 0.0289(13) Uani 1 1 d . . . . .
H28 H 0.3394 0.9927 0.5452 0.035 Uiso 1 1 calc R U . . .
C29 C 0.2784(7) 0.7691(5) 0.4995(5) 0.0250(12) Uani 1 1 d . . . . .
C30 C 0.1171(7) 0.7533(5) 0.4750(5) 0.0285(13) Uani 1 1 d . . . . .
H30 H 0.0656 0.7775 0.5307 0.034 Uiso 1 1 calc R U . . .
C31 C 0.0319(7) 0.7023(5) 0.3695(5) 0.0334(14) Uani 1 1 d . . . . .
H31 H -0.0765 0.6901 0.3558 0.040 Uiso 1 1 calc R U . . .
C32 C 0.1051(8) 0.6695(6) 0.2849(5) 0.0387(15) Uani 1 1 d . . . . .
H32 H 0.0470 0.6337 0.2142 0.046 Uiso 1 1 calc R U . . .
C33 C 0.2665(7) 0.6902(5) 0.3063(5) 0.0341(14) Uani 1 1 d . . . . .
H33 H 0.3185 0.6717 0.2492 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3512(7) 0.7384(5) 0.4123(5) 0.0290(13) Uani 1 1 d . . . . .
H34 H 0.4597 0.7505 0.4255 0.035 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 1 -3 0.0220
-7 -1 3 0.0300
1 -6 -5 0.0360
-1 4 4 0.0360
1 -4 4 0.0120
-1 4 -4 0.0060
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
Cl1 Rh1 Cl1 84.03(5) . 2_566 ?
C1 Rh1 Cl1 99.79(16) . 2_566 ?
C1 Rh1 Cl1 168.86(16) . . ?
C13 Rh1 Cl1 157.8(2) . 2_566 ?
C13 Rh1 Cl1 88.6(2) . . ?
C13 Rh1 C1 91.4(3) . . ?
C3 Fe1 C4 42.2(2) . . ?
C3 Fe1 C5 70.5(3) . . ?
C3 Fe1 C6 70.7(2) . . ?
C3 Fe1 C7 42.8(2) . . ?
C3 Fe1 C9 106.2(2) . . ?
C3 Fe1 C10 143.8(2) . . ?
C3 Fe1 C11 161.9(3) . . ?
C3 Fe1 C12 121.2(3) . . ?
C4 Fe1 C5 40.6(2) . . ?
C4 Fe1 C6 68.3(3) . . ?
C4 Fe1 C10 119.2(3) . . ?
C4 Fe1 C11 155.0(3) . . ?
C4 Fe1 C12 162.0(2) . . ?
C6 Fe1 C5 40.0(3) . . ?
C6 Fe1 C10 139.5(3) . . ?
C6 Fe1 C11 116.1(3) . . ?
C7 Fe1 C4 69.9(3) . . ?
C7 Fe1 C5 69.1(3) . . ?
C7 Fe1 C6 41.2(3) . . ?
C7 Fe1 C9 140.2(2) . . ?
C7 Fe1 C10 170.9(3) . . ?
C7 Fe1 C11 130.8(2) . . ?
C7 Fe1 C12 102.4(3) . . ?
C8 Fe1 C3 94.5(2) . . ?
C8 Fe1 C4 122.7(2) . . ?
C8 Fe1 C5 163.2(3) . . ?
C8 Fe1 C6 143.1(3) . . ?
C8 Fe1 C7 105.5(3) . . ?
C8 Fe1 C9 42.6(2) . . ?
C8 Fe1 C10 70.3(2) . . ?
C8 Fe1 C11 69.9(2) . . ?
C8 Fe1 C12 42.0(2) . . ?
C9 Fe1 C4 104.8(2) . . ?
C9 Fe1 C5 132.8(3) . . ?
C9 Fe1 C6 172.6(3) . . ?
C9 Fe1 C10 40.8(2) . . ?
C9 Fe1 C11 68.9(2) . . ?
C9 Fe1 C12 70.2(2) . . ?
C10 Fe1 C5 117.3(3) . . ?
C10 Fe1 C11 40.5(2) . . ?
C11 Fe1 C5 126.0(3) . . ?
C12 Fe1 C5 153.3(3) . . ?
C12 Fe1 C6 117.2(3) . . ?
C12 Fe1 C10 69.0(3) . . ?
C12 Fe1 C11 40.8(2) . . ?
Rh1 Cl1 Rh1 95.97(5) . 2_566 ?
C1 N1 C8 129.0(5) . . ?
C1 N1 C14 120.3(5) . . ?
C8 N1 C14 110.3(4) . . ?
N1 C1 Rh1 124.2(4) . . ?
N1 C1 C2 121.2(5) . . ?
C2 C1 Rh1 114.4(4) . . ?
C3 C2 C1 115.0(4) . . ?
C3 C2 C23 108.6(4) . . ?
C3 C2 C29 109.8(5) . . ?
C23 C2 C1 109.0(4) . . ?
C29 C2 C1 107.7(4) . . ?
C29 C2 C23 106.4(4) . . ?
C2 C3 Fe1 123.7(4) . . ?
C4 C3 Fe1 70.3(3) . . ?
C4 C3 C2 126.6(5) . . ?
C4 C3 C7 105.4(5) . . ?
C7 C3 Fe1 69.2(3) . . ?
C7 C3 C2 128.0(5) . . ?
Fe1 C4 H4 127.8 . . ?
C3 C4 Fe1 67.5(3) . . ?
C3 C4 H4 125.3 . . ?
C5 C4 Fe1 71.1(4) . . ?
C5 C4 C3 109.5(6) . . ?
C5 C4 H4 125.3 . . ?
Fe1 C5 H5 128.2 . . ?
C4 C5 Fe1 68.2(4) . . ?
C4 C5 H5 126.2 . . ?
C6 C5 Fe1 68.9(4) . . ?
C6 C5 C4 107.7(6) . . ?
C6 C5 H5 126.2 . . ?
Fe1 C6 H6 127.1 . . ?
C5 C6 Fe1 71.0(4) . . ?
C5 C6 H6 125.3 . . ?
C5 C6 C7 109.4(6) . . ?
C7 C6 Fe1 68.1(4) . . ?
C7 C6 H6 125.3 . . ?
Fe1 C7 H7 126.9 . . ?
C3 C7 Fe1 68.0(3) . . ?
C3 C7 H7 126.0 . . ?
C6 C7 Fe1 70.6(4) . . ?
C6 C7 C3 108.0(6) . . ?
C6 C7 H7 126.0 . . ?
N1 C8 Fe1 123.3(4) . . ?
C9 C8 Fe1 71.2(3) . . ?
C9 C8 N1 129.0(5) . . ?
C12 C8 Fe1 71.9(3) . . ?
C12 C8 N1 122.8(5) . . ?
C12 C8 C9 108.2(5) . . ?
Fe1 C9 H9 128.2 . . ?
C8 C9 Fe1 66.2(3) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 Fe1 70.6(4) . . ?
C10 C9 C8 107.1(5) . . ?
C10 C9 H9 126.5 . . ?
Fe1 C10 H10 127.2 . . ?
C9 C10 Fe1 68.5(3) . . ?
C9 C10 H10 125.6 . . ?
C9 C10 C11 108.7(5) . . ?
C11 C10 Fe1 70.2(3) . . ?
C11 C10 H10 125.6 . . ?
Fe1 C11 H11 128.0 . . ?
C10 C11 Fe1 69.3(4) . . ?
C10 C11 H11 125.8 . . ?
C10 C11 C12 108.4(5) . . ?
C12 C11 Fe1 68.5(3) . . ?
C12 C11 H11 125.8 . . ?
Fe1 C12 H12 128.4 . . ?
C8 C12 Fe1 66.0(3) . . ?
C8 C12 H12 126.3 . . ?
C11 C12 Fe1 70.8(4) . . ?
C11 C12 C8 107.5(5) . . ?
C11 C12 H12 126.3 . . ?
O1 C13 Rh1 175.7(6) . . ?
C15 C14 N1 119.9(5) . . ?
C19 C14 N1 118.8(5) . . ?
C19 C14 C15 121.0(5) . . ?
C14 C15 C20 123.1(5) . . ?
C16 C15 C14 117.3(5) . . ?
C16 C15 C20 119.5(5) . . ?
C15 C16 H16 118.3 . . ?
C17 C16 C15 123.5(5) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C18 117.6(6) . . ?
C16 C17 C21 122.5(5) . . ?
C18 C17 C21 119.9(6) . . ?
C17 C18 H18 118.6 . . ?
C17 C18 C19 122.7(5) . . ?
C19 C18 H18 118.6 . . ?
C14 C19 C22 123.6(5) . . ?
C18 C19 C14 117.7(5) . . ?
C18 C19 C22 118.7(5) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C2 124.7(5) . . ?
C24 C23 C28 118.2(5) . . ?
C28 C23 C2 117.1(5) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(6) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(6) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.7(5) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.3(5) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C2 119.7(5) . . ?
C34 C29 C2 123.4(5) . . ?
C34 C29 C30 116.9(5) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.3(5) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(6) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.9(6) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3(6) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.2 . . ?
C33 C34 C29 121.6(5) . . ?
C33 C34 H34 119.2 . . ?
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 2.4377(15) . ?
Rh1 Cl1 2.4535(14) 2_566 ?
Rh1 C1 1.953(6) . ?
Rh1 C13 1.778(7) . ?
Fe1 C3 1.977(6) . ?
Fe1 C4 2.016(6) . ?
Fe1 C5 2.054(7) . ?
Fe1 C6 2.026(6) . ?
Fe1 C7 1.993(6) . ?
Fe1 C8 1.944(6) . ?
Fe1 C9 2.012(6) . ?
Fe1 C10 2.040(6) . ?
Fe1 C11 2.053(6) . ?
Fe1 C12 2.022(6) . ?
Cl1 Rh1 2.4534(14) 2_566 ?
O1 C13 1.167(7) . ?
N1 C1 1.333(7) . ?
N1 C8 1.442(7) . ?
N1 C14 1.461(7) . ?
C1 C2 1.587(8) . ?
C2 C3 1.517(8) . ?
C2 C23 1.559(7) . ?
C2 C29 1.550(7) . ?
C3 C4 1.438(9) . ?
C3 C7 1.449(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.413(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.415(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.438(8) . ?
C8 C12 1.424(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.414(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.417(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.419(8) . ?
C12 H12 0.9300 . ?
C14 C15 1.409(8) . ?
C14 C19 1.402(8) . ?
C15 C16 1.391(8) . ?
C15 C20 1.501(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(8) . ?
C17 C18 1.383(8) . ?
C17 C21 1.500(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(8) . ?
C19 C22 1.501(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.366(8) . ?
C23 C28 1.396(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.401(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(8) . ?
C29 C34 1.388(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.370(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(8) . ?
C34 H34 0.9300 . ?
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
Rh1 C1 C2 C3 -151.1(4) . . . . ?
Rh1 C1 C2 C23 86.7(4) . . . . ?
Rh1 C1 C2 C29 -28.4(5) . . . . ?
Fe1 C3 C4 C5 58.8(4) . . . . ?
Fe1 C3 C7 C6 -59.5(4) . . . . ?
Fe1 C4 C5 C6 57.8(5) . . . . ?
Fe1 C5 C6 C7 57.4(4) . . . . ?
Fe1 C6 C7 C3 57.9(4) . . . . ?
Fe1 C8 C9 C10 -59.0(4) . . . . ?
Fe1 C8 C12 C11 58.8(4) . . . . ?
Fe1 C9 C10 C11 -58.9(4) . . . . ?
Fe1 C10 C11 C12 -57.4(4) . . . . ?
Fe1 C11 C12 C8 -55.9(4) . . . . ?
N1 C1 C2 C3 34.5(7) . . . . ?
N1 C1 C2 C23 -87.7(6) . . . . ?
N1 C1 C2 C29 157.2(5) . . . . ?
N1 C8 C9 Fe1 -118.1(6) . . . . ?
N1 C8 C9 C10 -177.1(6) . . . . ?
N1 C8 C12 Fe1 118.5(5) . . . . ?
N1 C8 C12 C11 177.3(5) . . . . ?
N1 C14 C15 C16 177.6(5) . . . . ?
N1 C14 C15 C20 0.5(8) . . . . ?
N1 C14 C19 C18 -179.5(5) . . . . ?
N1 C14 C19 C22 -1.1(8) . . . . ?
C1 N1 C8 Fe1 -24.2(7) . . . . ?
C1 N1 C8 C9 68.0(8) . . . . ?
C1 N1 C8 C12 -113.1(6) . . . . ?
C1 N1 C14 C15 73.1(7) . . . . ?
C1 N1 C14 C19 -113.4(6) . . . . ?
C1 C2 C3 Fe1 -38.5(6) . . . . ?
C1 C2 C3 C4 -128.0(6) . . . . ?
C1 C2 C3 C7 50.3(8) . . . . ?
C1 C2 C23 C24 14.7(7) . . . . ?
C1 C2 C23 C28 -165.5(5) . . . . ?
C1 C2 C29 C30 73.2(6) . . . . ?
C1 C2 C29 C34 -108.1(6) . . . . ?
C2 C3 C4 Fe1 117.9(6) . . . . ?
C2 C3 C4 C5 176.7(5) . . . . ?
C2 C3 C7 Fe1 -117.1(6) . . . . ?
C2 C3 C7 C6 -176.6(5) . . . . ?
C2 C23 C24 C25 179.2(5) . . . . ?
C2 C23 C28 C27 -179.4(5) . . . . ?
C2 C29 C30 C31 -177.1(5) . . . . ?
C2 C29 C34 C33 178.9(5) . . . . ?
C3 C2 C23 C24 -111.2(6) . . . . ?
C3 C2 C23 C28 68.6(6) . . . . ?
C3 C2 C29 C30 -160.9(5) . . . . ?
C3 C2 C29 C34 17.8(7) . . . . ?
C3 C4 C5 Fe1 -56.6(4) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C4 C3 C7 Fe1 61.5(4) . . . . ?
C4 C3 C7 C6 2.0(6) . . . . ?
C4 C5 C6 Fe1 -57.3(4) . . . . ?
C4 C5 C6 C7 0.1(7) . . . . ?
C5 C6 C7 Fe1 -59.2(5) . . . . ?
C5 C6 C7 C3 -1.3(7) . . . . ?
C7 C3 C4 Fe1 -60.7(4) . . . . ?
C7 C3 C4 C5 -1.9(7) . . . . ?
C8 N1 C1 Rh1 -176.6(4) . . . . ?
C8 N1 C1 C2 -2.8(8) . . . . ?
C8 N1 C14 C15 -100.6(6) . . . . ?
C8 N1 C14 C19 72.9(6) . . . . ?
C8 C9 C10 Fe1 56.2(4) . . . . ?
C8 C9 C10 C11 -2.6(7) . . . . ?
C9 C8 C12 Fe1 -62.4(4) . . . . ?
C9 C8 C12 C11 -3.5(7) . . . . ?
C9 C10 C11 Fe1 57.8(4) . . . . ?
C9 C10 C11 C12 0.5(7) . . . . ?
C10 C11 C12 Fe1 57.8(4) . . . . ?
C10 C11 C12 C8 1.9(7) . . . . ?
C12 C8 C9 Fe1 62.8(4) . . . . ?
C12 C8 C9 C10 3.8(7) . . . . ?
C14 N1 C1 Rh1 11.0(7) . . . . ?
C14 N1 C1 C2 -175.2(4) . . . . ?
C14 N1 C8 Fe1 148.9(4) . . . . ?
C14 N1 C8 C9 -119.0(6) . . . . ?
C14 N1 C8 C12 59.9(7) . . . . ?
C14 C15 C16 C17 0.3(9) . . . . ?
C15 C14 C19 C18 -6.1(8) . . . . ?
C15 C14 C19 C22 172.3(5) . . . . ?
C15 C16 C17 C18 -2.7(9) . . . . ?
C15 C16 C17 C21 179.4(6) . . . . ?
C16 C17 C18 C19 0.7(9) . . . . ?
C17 C18 C19 C14 3.6(9) . . . . ?
C17 C18 C19 C22 -174.9(6) . . . . ?
C19 C14 C15 C16 4.3(8) . . . . ?
C19 C14 C15 C20 -172.9(5) . . . . ?
C20 C15 C16 C17 177.5(5) . . . . ?
C21 C17 C18 C19 178.7(6) . . . . ?
C23 C2 C3 Fe1 83.9(5) . . . . ?
C23 C2 C3 C4 -5.6(8) . . . . ?
C23 C2 C3 C7 172.7(5) . . . . ?
C23 C2 C29 C30 -43.6(7) . . . . ?
C23 C2 C29 C34 135.1(5) . . . . ?
C23 C24 C25 C26 0.5(9) . . . . ?
C24 C23 C28 C27 0.4(9) . . . . ?
C24 C25 C26 C27 -0.2(9) . . . . ?
C25 C26 C27 C28 0.0(9) . . . . ?
C26 C27 C28 C23 -0.1(9) . . . . ?
C28 C23 C24 C25 -0.6(9) . . . . ?
C29 C2 C3 Fe1 -160.1(4) . . . . ?
C29 C2 C3 C4 110.4(6) . . . . ?
C29 C2 C3 C7 -71.3(7) . . . . ?
C29 C2 C23 C24 130.7(6) . . . . ?
C29 C2 C23 C28 -49.6(6) . . . . ?
C29 C30 C31 C32 -2.4(9) . . . . ?
C30 C29 C34 C33 -2.4(8) . . . . ?
C30 C31 C32 C33 -1.3(10) . . . . ?
C31 C32 C33 C34 3.1(10) . . . . ?
C32 C33 C34 C29 -1.2(9) . . . . ?
C34 C29 C30 C31 4.1(8) . . . . ?
