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#$Date: 2022-08-20 00:58:57 +0300 (Sat, 20 Aug 2022) $
#$Revision: 277325 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130580.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_7130580
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         'C35 H28 Fe N O2 Rh'
_chemical_formula_sum            'C35 H28 Fe N O2 Rh'
_chemical_formula_weight         653.34
_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                108.724(5)
_cell_angle_beta                 89.850(5)
_cell_angle_gamma                102.090(5)
_cell_formula_units_Z            4
_cell_length_a                   9.7854(6)
_cell_length_b                   16.1188(10)
_cell_length_c                   18.4923(12)
_cell_measurement_reflns_used    20929
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.28
_cell_measurement_theta_min      2.28
_cell_volume                     2694.5(3)
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)'
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
 625 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22007
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.284
_diffrn_source                   'Mo Genix'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.8519
_exptl_absorpt_correction_T_min  0.4748
_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    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.114
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         11551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0740
_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)+(0.1064P)²+11.1838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7351
_reflns_number_total             11551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03871d2.cif
_cod_data_source_block           sv1106
_cod_database_code               7130580
_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   0.877
_shelx_estimated_absorpt_t_min   0.719
_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. Uiso/Uaniso restraints and constraints
Uanis(C47) = Uanis(C43) = Uanis(C44)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C27(H27), C29(H29), C39(H39), C40(H40), C41(H41), C42(H42),
 C44(H44), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53),
  C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C62(H62), C64(H64)
3.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C)
;
_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 0.07758(6) 0.75558(4) 0.41411(3) 0.02198(17) Uani 1 1 d . . . . .
Fe1 Fe -0.19520(12) 0.67905(7) 0.65296(6) 0.0235(3) Uani 1 1 d . . . . .
O1 O 0.2392(7) 0.7401(4) 0.2716(4) 0.0383(15) Uani 1 1 d . . . . .
O2 O 0.1370(6) 0.9596(4) 0.4651(4) 0.0343(14) Uani 1 1 d . . . . .
N1 N 0.0189(6) 0.7806(4) 0.5785(3) 0.0189(13) Uani 1 1 d . . . . .
C1 C -0.0273(8) 0.7399(4) 0.5070(4) 0.0186(15) Uani 1 1 d . . . . .
C2 C -0.1701(7) 0.6692(5) 0.4840(4) 0.0192(15) Uani 1 1 d . . . . .
C3 C -0.2347(8) 0.6243(5) 0.5400(4) 0.0198(15) Uani 1 1 d . . . . .
C4 C -0.1739(9) 0.5663(5) 0.5692(4) 0.0280(18) Uani 1 1 d . . . . .
H4 H -0.0896 0.5471 0.5546 0.034 Uiso 1 1 calc R . . . .
C5 C -0.2635(9) 0.5428(5) 0.6244(5) 0.0302(19) Uani 1 1 d . . . . .
H5 H -0.2478 0.5061 0.6533 0.036 Uiso 1 1 calc R . . . .
C6 C -0.3816(9) 0.5845(6) 0.6285(5) 0.0309(19) Uani 1 1 d . . . . .
H6 H -0.4575 0.5802 0.6602 0.037 Uiso 1 1 calc R . . . .
C7 C -0.3623(8) 0.6334(5) 0.5759(4) 0.0253(17) Uani 1 1 d . . . . .
H7 H -0.4250 0.6670 0.5662 0.030 Uiso 1 1 calc R . . . .
C8 C -0.0443(8) 0.7767(5) 0.6478(4) 0.0228(16) Uani 1 1 d . . . . .
C9 C -0.1607(8) 0.8135(5) 0.6779(4) 0.0252(17) Uani 1 1 d . . . . .
H9 H -0.2101 0.8460 0.6567 0.030 Uiso 1 1 calc R . . . .
C10 C -0.1886(10) 0.7919(5) 0.7465(5) 0.032(2) Uani 1 1 d . . . . .
H10 H -0.2629 0.8061 0.7780 0.038 Uiso 1 1 calc R . . . .
C11 C -0.0897(9) 0.7466(5) 0.7597(4) 0.0303(19) Uani 1 1 d . . . . .
H11 H -0.0851 0.7258 0.8020 0.036 Uiso 1 1 calc R . . . .
C12 C 0.0038(8) 0.7366(5) 0.6995(4) 0.0272(18) Uani 1 1 d . . . . .
H12 H 0.0817 0.7090 0.6945 0.033 Uiso 1 1 calc R . . . .
C13 C -0.1344(8) 0.5968(5) 0.4129(4) 0.0220(16) Uani 1 1 d . . . . .
C14 C -0.0169(9) 0.6220(5) 0.3740(5) 0.0285(18) Uani 1 1 d . . . . .
C15 C 0.0096(9) 0.5555(5) 0.3086(4) 0.0282(18) Uani 1 1 d . . . . .
H15 H 0.0868 0.5707 0.2805 0.034 Uiso 1 1 calc R . . . .
C16 C -0.0711(10) 0.4685(5) 0.2827(5) 0.0315(19) Uani 1 1 d . . . . .
H16 H -0.0475 0.4249 0.2390 0.038 Uiso 1 1 calc R . . . .
C17 C -0.1871(9) 0.4464(5) 0.3219(5) 0.0309(19) Uani 1 1 d . . . . .
H17 H -0.2454 0.3877 0.3036 0.037 Uiso 1 1 calc R . . . .
C18 C -0.2184(9) 0.5092(5) 0.3873(4) 0.0242(17) Uani 1 1 d . . . . .
H18 H -0.2962 0.4931 0.4147 0.029 Uiso 1 1 calc R . . . .
C19 C -0.2779(8) 0.7148(5) 0.4582(4) 0.0209(16) Uani 1 1 d . . . . .
C20 C -0.2535(9) 0.8078(5) 0.4739(4) 0.0267(18) Uani 1 1 d . . . . .
H20 H -0.1681 0.8449 0.5005 0.032 Uiso 1 1 calc R . . . .
C21 C -0.3520(8) 0.8468(5) 0.4511(4) 0.0238(16) Uani 1 1 d . . . . .
H21 H -0.3332 0.9101 0.4622 0.029 Uiso 1 1 calc R . . . .
C22 C -0.4776(9) 0.7942(5) 0.4123(5) 0.0309(19) Uani 1 1 d . . . . .
H22 H -0.5449 0.8204 0.3960 0.037 Uiso 1 1 calc R . . . .
C23 C -0.5025(9) 0.7016(5) 0.3979(5) 0.0259(17) Uani 1 1 d . . . . .
H23 H -0.5890 0.6647 0.3725 0.031 Uiso 1 1 calc R . . . .
C24 C -0.4060(8) 0.6634(5) 0.4193(4) 0.0245(17) Uani 1 1 d . . . . .
H24 H -0.4255 0.6001 0.4077 0.029 Uiso 1 1 calc R . . . .
C25 C 0.1626(8) 0.8359(5) 0.5957(4) 0.0219(16) Uani 1 1 d . . . . .
C26 C 0.1829(9) 0.9295(5) 0.6267(4) 0.0256(17) Uani 1 1 d . . . . .
C27 C 0.3191(9) 0.9791(5) 0.6423(4) 0.0273(18) Uani 1 1 d . . . . .
H27 H 0.3345 1.0426 0.6631 0.033 Uiso 1 1 calc R . . . .
C28 C 0.4358(8) 0.9396(6) 0.6288(5) 0.0275(18) Uani 1 1 d . . . . .
C29 C 0.4101(8) 0.8461(5) 0.5993(5) 0.0268(17) Uani 1 1 d . . . . .
H29 H 0.4877 0.8180 0.5907 0.032 Uiso 1 1 calc R . . . .
C30 C 0.2756(8) 0.7923(5) 0.5820(4) 0.0229(16) Uani 1 1 d . . . . .
C31 C 0.0612(9) 0.9750(5) 0.6427(5) 0.0272(18) Uani 1 1 d . . . . .
H31A H -0.0150 0.9423 0.6030 0.041 Uiso 1 1 calc GR . . . .
H31B H 0.0911 1.0369 0.6426 0.041 Uiso 1 1 calc GR . . . .
H31C H 0.0282 0.9753 0.6928 0.041 Uiso 1 1 calc GR . . . .
C32 C 0.5826(9) 0.9968(6) 0.6419(5) 0.042(2) Uani 1 1 d . . . . .
H32A H 0.6065 1.0150 0.5968 0.062 Uiso 1 1 calc GR . . . .
H32B H 0.6486 0.9622 0.6504 0.062 Uiso 1 1 calc GR . . . .
H32C H 0.5880 1.0504 0.6869 0.062 Uiso 1 1 calc GR . . . .
C33 C 0.2542(9) 0.6910(5) 0.5496(5) 0.0285(18) Uani 1 1 d . . . . .
H33A H 0.1731 0.6631 0.5714 0.043 Uiso 1 1 calc GR . . . .
H33B H 0.3379 0.6730 0.5626 0.043 Uiso 1 1 calc GR . . . .
H33C H 0.2376 0.6716 0.4938 0.043 Uiso 1 1 calc GR . . . .
C34 C 0.1761(9) 0.7465(5) 0.3252(5) 0.0280(18) Uani 1 1 d . . . . .
C35 C 0.1250(8) 0.8842(6) 0.4491(5) 0.0284(18) Uani 1 1 d . . . . .
Rh2 Rh 0.58488(7) 0.76640(4) -0.07768(3) 0.02405(17) Uani 1 1 d . . . . .
Fe2 Fe 0.81942(13) 0.68013(8) 0.15160(6) 0.0258(3) Uani 1 1 d . . . . .
O3 O 0.4279(7) 0.7605(4) -0.2197(4) 0.0431(16) Uani 1 1 d . . . . .
O4 O 0.6371(7) 0.9700(4) -0.0154(4) 0.0404(15) Uani 1 1 d . . . . .
N2 N 0.6632(6) 0.7830(4) 0.0850(3) 0.0206(13) Uani 1 1 d . . . . .
C36 C 0.6824(8) 0.7461(5) 0.0113(5) 0.0233(16) Uani 1 1 d . . . . .
C37 C 0.7786(8) 0.6773(5) -0.0149(4) 0.0228(16) Uani 1 1 d . . . . .
C38 C 0.8149(8) 0.6285(5) 0.0389(4) 0.0239(16) Uani 1 1 d . . . . .
C39 C 0.9506(9) 0.6335(5) 0.0703(4) 0.0292(18) Uani 1 1 d . . . . .
H39 H 1.0369 0.6651 0.0591 0.035 Uiso 1 1 calc R . . . .
C40 C 0.9335(9) 0.5831(5) 0.1208(5) 0.0299(18) Uani 1 1 d . . . . .
H40 H 1.0074 0.5778 0.1511 0.036 Uiso 1 1 calc R . . . .
C41 C 0.7922(9) 0.5421(5) 0.1199(5) 0.0308(19) Uani 1 1 d . . . . .
H41 H 0.7537 0.5034 0.1478 0.037 Uiso 1 1 calc R . . . .
C42 C 0.7164(9) 0.5701(5) 0.0682(4) 0.0273(18) Uani 1 1 d . . . . .
H42 H 0.6182 0.5527 0.0557 0.033 Uiso 1 1 calc R . . . .
C43 C 0.7321(9) 0.7787(5) 0.1523(5) 0.0288(11) Uani 1 1 d . . . . .
C44 C 0.8758(9) 0.8149(5) 0.1767(5) 0.0288(11) Uani 1 1 d . . . . .
H44 H 0.9433 0.8475 0.1531 0.035 Uiso 1 1 calc R . . . .
C45 C 0.8986(10) 0.7924(6) 0.2439(5) 0.038(2) Uani 1 1 d . . . . .
H45 H 0.9860 0.8060 0.2721 0.046 Uiso 1 1 calc R . . . .
C46 C 0.7681(11) 0.7462(6) 0.2616(5) 0.038(2) Uani 1 1 d . . . . .
H46 H 0.7532 0.7245 0.3037 0.045 Uiso 1 1 calc R . . . .
C47 C 0.6650(9) 0.7387(5) 0.2046(4) 0.0288(11) Uani 1 1 d . . . . .
H47 H 0.5682 0.7117 0.2021 0.035 Uiso 1 1 calc R . . . .
C48 C 0.6950(8) 0.6078(5) -0.0873(4) 0.0252(17) Uani 1 1 d . . . . .
C49 C 0.5915(8) 0.6340(5) -0.1223(4) 0.0237(16) Uani 1 1 d . . . . .
C50 C 0.5144(8) 0.5675(5) -0.1874(5) 0.0271(18) Uani 1 1 d . . . . .
H50 H 0.4445 0.5829 -0.2130 0.032 Uiso 1 1 calc R . . . .
C51 C 0.5360(9) 0.4815(5) -0.2153(5) 0.0308(19) Uani 1 1 d . . . . .
H51 H 0.4789 0.4383 -0.2578 0.037 Uiso 1 1 calc R . . . .
C52 C 0.6416(9) 0.4582(5) -0.1813(5) 0.032(2) Uani 1 1 d . . . . .
H52 H 0.6615 0.4004 -0.2027 0.039 Uiso 1 1 calc R . . . .
C53 C 0.7185(9) 0.5199(5) -0.1154(5) 0.0288(18) Uani 1 1 d . . . . .
H53 H 0.7862 0.5028 -0.0897 0.035 Uiso 1 1 calc R . . . .
C54 C 0.9174(8) 0.7271(5) -0.0373(4) 0.0255(17) Uani 1 1 d . . . . .
C55 C 0.9519(9) 0.8202(6) -0.0190(5) 0.0321(19) Uani 1 1 d . . . . .
H55 H 0.8872 0.8545 0.0061 0.038 Uiso 1 1 calc R . . . .
C56 C 1.0792(9) 0.8639(5) -0.0367(5) 0.032(2) Uani 1 1 d . . . . .
H56 H 1.1005 0.9273 -0.0243 0.039 Uiso 1 1 calc R . . . .
C57 C 1.1750(9) 0.8143(6) -0.0727(5) 0.0300(19) Uani 1 1 d . . . . .
H57 H 1.2633 0.8438 -0.0835 0.036 Uiso 1 1 calc R . . . .
C58 C 1.1417(8) 0.7226(6) -0.0924(4) 0.0278(18) Uani 1 1 d . . . . .
H58 H 1.2066 0.6887 -0.1178 0.033 Uiso 1 1 calc R . . . .
C59 C 1.0137(9) 0.6786(5) -0.0757(4) 0.0264(17) Uani 1 1 d . . . . .
H59 H 0.9915 0.6149 -0.0906 0.032 Uiso 1 1 calc R . . . .
C60 C 0.5521(8) 0.8345(5) 0.1047(4) 0.0242(17) Uani 1 1 d . . . . .
C61 C 0.4149(9) 0.7867(5) 0.0930(4) 0.0240(17) Uani 1 1 d . . . . .
C62 C 0.3113(9) 0.8359(5) 0.1157(5) 0.0301(19) Uani 1 1 d . . . . .
H62 H 0.2158 0.8049 0.1071 0.036 Uiso 1 1 calc R . . . .
C63 C 0.3434(9) 0.9291(5) 0.1507(5) 0.0324(19) Uani 1 1 d . . . . .
C64 C 0.4836(9) 0.9722(5) 0.1616(5) 0.0300(19) Uani 1 1 d . . . . .
H64 H 0.5073 1.0357 0.1841 0.036 Uiso 1 1 calc R . . . .
C65 C 0.5919(9) 0.9264(5) 0.1409(4) 0.0281(18) Uani 1 1 d . . . . .
C66 C 0.3724(8) 0.6865(5) 0.0555(5) 0.0293(19) Uani 1 1 d . . . . .
H66A H 0.2756 0.6651 0.0662 0.044 Uiso 1 1 calc GR . . . .
H66B H 0.4346 0.6577 0.0760 0.044 Uiso 1 1 calc GR . . . .
H66C H 0.3793 0.6714 0.0001 0.044 Uiso 1 1 calc GR . . . .
C67 C 0.2290(11) 0.9798(7) 0.1731(6) 0.054(3) Uani 1 1 d . . . . .
H67A H 0.1717 0.9727 0.1272 0.081 Uiso 1 1 calc GR . . . .
H67B H 0.2705 1.0436 0.1986 0.081 Uiso 1 1 calc GR . . . .
H67C H 0.1700 0.9562 0.2081 0.081 Uiso 1 1 calc GR . . . .
C68 C 0.7418(9) 0.9795(5) 0.1554(5) 0.0306(19) Uani 1 1 d . . . . .
H68A H 0.7884 0.9672 0.1965 0.046 Uiso 1 1 calc GR . . . .
H68B H 0.7430 1.0437 0.1705 0.046 Uiso 1 1 calc GR . . . .
H68C H 0.7912 0.9619 0.1086 0.046 Uiso 1 1 calc GR . . . .
C69 C 0.4877(8) 0.7632(5) -0.1663(5) 0.0266(17) Uani 1 1 d . . . . .
C70 C 0.6110(9) 0.8948(5) -0.0348(4) 0.0274(18) Uani 1 1 d . . . . .
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'
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
0 0 -1 0.0340
0 0 1 0.0800
-3 5 -2 0.1210
-1 0 0 0.1450
-2 -6 3 0.1810
2 2 -1 0.1530
6 -5 2 0.1000
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
C14 Rh1 C1 78.6(3) . . ?
C34 Rh1 C1 168.8(3) . . ?
C34 Rh1 C14 91.8(3) . . ?
C34 Rh1 C35 93.2(3) . . ?
C35 Rh1 C1 97.4(3) . . ?
C35 Rh1 C14 167.3(3) . . ?
C3 Fe1 C4 42.1(3) . . ?
C3 Fe1 C5 70.2(3) . . ?
C3 Fe1 C6 70.1(3) . . ?
C3 Fe1 C7 41.6(3) . . ?
C3 Fe1 C9 107.2(3) . . ?
C3 Fe1 C10 145.4(3) . . ?
C3 Fe1 C11 161.6(3) . . ?
C3 Fe1 C12 120.9(3) . . ?
C4 Fe1 C5 41.2(3) . . ?
C4 Fe1 C6 69.7(3) . . ?
C4 Fe1 C10 170.9(4) . . ?
C4 Fe1 C11 131.6(4) . . ?
C4 Fe1 C12 103.4(3) . . ?
C5 Fe1 C6 41.1(3) . . ?
C5 Fe1 C10 138.2(3) . . ?
C5 Fe1 C11 117.0(3) . . ?
C6 Fe1 C11 127.0(3) . . ?
C7 Fe1 C4 69.6(3) . . ?
C7 Fe1 C5 69.0(3) . . ?
C7 Fe1 C6 40.9(3) . . ?
C7 Fe1 C10 119.4(4) . . ?
C7 Fe1 C11 155.6(3) . . ?
C7 Fe1 C12 160.0(3) . . ?
C8 Fe1 C3 95.0(3) . . ?
C8 Fe1 C4 107.6(3) . . ?
C8 Fe1 C5 145.8(3) . . ?
C8 Fe1 C6 161.0(3) . . ?
C8 Fe1 C7 120.2(3) . . ?
C8 Fe1 C9 42.1(3) . . ?
C8 Fe1 C10 69.6(3) . . ?
C8 Fe1 C11 69.5(3) . . ?
C8 Fe1 C12 42.4(3) . . ?
C9 Fe1 C4 141.7(3) . . ?
C9 Fe1 C5 170.7(3) . . ?
C9 Fe1 C6 129.6(3) . . ?
C9 Fe1 C7 102.9(3) . . ?
C9 Fe1 C10 41.1(3) . . ?
C9 Fe1 C11 68.4(3) . . ?
C9 Fe1 C12 70.3(3) . . ?
C10 Fe1 C6 115.9(3) . . ?
C10 Fe1 C11 39.4(4) . . ?
C12 Fe1 C5 118.8(3) . . ?
C12 Fe1 C6 156.0(3) . . ?
C12 Fe1 C10 68.4(3) . . ?
C12 Fe1 C11 40.7(3) . . ?
C1 N1 C8 130.7(6) . . ?
C1 N1 C25 118.7(6) . . ?
C8 N1 C25 110.5(6) . . ?
N1 C1 Rh1 125.3(5) . . ?
N1 C1 C2 121.6(6) . . ?
C2 C1 Rh1 113.0(5) . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 C13 108.8(6) . . ?
C3 C2 C19 109.3(6) . . ?
C13 C2 C1 102.1(5) . . ?
C13 C2 C19 108.8(6) . . ?
C19 C2 C1 107.4(6) . . ?
C2 C3 Fe1 123.1(5) . . ?
C4 C3 Fe1 70.1(4) . . ?
C4 C3 C2 125.4(7) . . ?
C7 C3 Fe1 70.3(4) . . ?
C7 C3 C2 127.2(7) . . ?
C7 C3 C4 107.3(7) . . ?
C3 C4 Fe1 67.8(4) . . ?
C5 C4 Fe1 70.3(5) . . ?
C5 C4 C3 107.8(7) . . ?
C4 C5 Fe1 68.5(4) . . ?
C4 C5 C6 108.4(8) . . ?
C6 C5 Fe1 70.0(5) . . ?
C5 C6 Fe1 68.9(5) . . ?
C7 C6 Fe1 68.0(4) . . ?
C7 C6 C5 106.8(7) . . ?
C3 C7 Fe1 68.2(4) . . ?
C3 C7 C6 109.7(7) . . ?
C6 C7 Fe1 71.1(5) . . ?
N1 C8 Fe1 123.8(5) . . ?
N1 C8 C12 124.9(7) . . ?
C9 C8 Fe1 71.7(4) . . ?
C9 C8 N1 126.1(7) . . ?
C9 C8 C12 109.0(7) . . ?
C12 C8 Fe1 72.0(4) . . ?
C8 C9 Fe1 66.2(4) . . ?
C8 C9 C10 106.5(7) . . ?
C10 C9 Fe1 70.9(4) . . ?
C9 C10 Fe1 68.0(4) . . ?
C11 C10 Fe1 71.0(4) . . ?
C11 C10 C9 109.3(7) . . ?
C10 C11 Fe1 69.6(5) . . ?
C10 C11 C12 109.1(8) . . ?
C12 C11 Fe1 68.0(4) . . ?
C8 C12 Fe1 65.6(4) . . ?
C11 C12 Fe1 71.3(5) . . ?
C11 C12 C8 106.1(7) . . ?
C14 C13 C2 117.9(6) . . ?
C18 C13 C2 120.8(7) . . ?
C18 C13 C14 121.3(7) . . ?
C13 C14 Rh1 114.8(5) . . ?
C15 C14 Rh1 128.6(6) . . ?
C15 C14 C13 116.3(7) . . ?
C16 C15 C14 123.4(8) . . ?
C15 C16 C17 118.8(7) . . ?
C18 C17 C16 120.5(7) . . ?
C17 C18 C13 119.7(8) . . ?
C20 C19 C2 122.3(7) . . ?
C20 C19 C24 117.1(7) . . ?
C24 C19 C2 120.6(6) . . ?
C21 C20 C19 121.1(8) . . ?
C22 C21 C20 120.5(7) . . ?
C21 C22 C23 118.2(8) . . ?
C24 C23 C22 121.3(8) . . ?
C23 C24 C19 121.7(7) . . ?
C26 C25 N1 119.3(7) . . ?
C26 C25 C30 122.2(7) . . ?
C30 C25 N1 118.5(6) . . ?
C25 C26 C31 121.5(7) . . ?
C27 C26 C25 117.6(7) . . ?
C27 C26 C31 120.8(7) . . ?
C26 C27 C28 122.8(7) . . ?
C27 C28 C32 120.9(8) . . ?
C29 C28 C27 117.4(7) . . ?
C29 C28 C32 121.6(8) . . ?
C30 C29 C28 122.6(8) . . ?
C25 C30 C33 122.4(7) . . ?
C29 C30 C25 117.3(7) . . ?
C29 C30 C33 120.3(7) . . ?
O1 C34 Rh1 178.1(8) . . ?
O2 C35 Rh1 171.1(8) . . ?
C49 Rh2 C36 78.0(3) . . ?
C69 Rh2 C36 170.1(3) . . ?
C69 Rh2 C49 92.4(3) . . ?
C69 Rh2 C70 92.1(4) . . ?
C70 Rh2 C36 97.7(3) . . ?
C70 Rh2 C49 170.8(3) . . ?
C38 Fe2 C39 41.6(3) . . ?
C38 Fe2 C40 69.5(3) . . ?
C38 Fe2 C41 70.4(3) . . ?
C38 Fe2 C42 42.1(3) . . ?
C38 Fe2 C44 106.1(3) . . ?
C38 Fe2 C45 143.9(4) . . ?
C38 Fe2 C46 162.0(4) . . ?
C38 Fe2 C47 121.8(3) . . ?
C39 Fe2 C40 40.5(3) . . ?
C39 Fe2 C41 68.4(3) . . ?
C39 Fe2 C45 118.7(4) . . ?
C39 Fe2 C46 155.3(4) . . ?
C40 Fe2 C41 39.8(3) . . ?
C40 Fe2 C45 117.1(4) . . ?
C40 Fe2 C46 127.2(4) . . ?
C41 Fe2 C46 116.8(4) . . ?
C42 Fe2 C39 69.3(3) . . ?
C42 Fe2 C40 68.4(4) . . ?
C42 Fe2 C41 41.5(3) . . ?
C42 Fe2 C44 140.2(3) . . ?
C42 Fe2 C45 172.0(4) . . ?
C42 Fe2 C46 131.9(4) . . ?
C42 Fe2 C47 104.1(3) . . ?
C43 Fe2 C38 95.6(3) . . ?
C43 Fe2 C39 121.9(3) . . ?
C43 Fe2 C40 162.4(3) . . ?
C43 Fe2 C41 145.2(4) . . ?
C43 Fe2 C42 107.2(3) . . ?
C43 Fe2 C44 41.8(3) . . ?
C43 Fe2 C45 69.3(4) . . ?
C43 Fe2 C46 69.0(4) . . ?
C43 Fe2 C47 41.6(3) . . ?
C44 Fe2 C39 103.5(3) . . ?
C44 Fe2 C40 131.6(4) . . ?
C44 Fe2 C41 171.2(3) . . ?
C44 Fe2 C45 41.1(4) . . ?
C44 Fe2 C46 69.0(4) . . ?
C44 Fe2 C47 69.7(3) . . ?
C45 Fe2 C41 139.1(4) . . ?
C45 Fe2 C46 40.4(4) . . ?
C47 Fe2 C39 161.1(3) . . ?
C47 Fe2 C40 155.1(3) . . ?
C47 Fe2 C41 119.1(3) . . ?
C47 Fe2 C45 68.4(4) . . ?
C47 Fe2 C46 40.3(3) . . ?
C36 N2 C43 130.0(6) . . ?
C36 N2 C60 118.0(6) . . ?
C43 N2 C60 112.0(6) . . ?
N2 C36 Rh2 125.1(6) . . ?
N2 C36 C37 121.1(7) . . ?
C37 C36 Rh2 113.7(5) . . ?
C38 C37 C36 119.9(6) . . ?
C38 C37 C48 109.2(6) . . ?
C38 C37 C54 108.4(7) . . ?
C48 C37 C36 101.9(6) . . ?
C48 C37 C54 109.7(6) . . ?
C54 C37 C36 107.2(6) . . ?
C37 C38 Fe2 122.8(5) . . ?
C39 C38 Fe2 71.4(4) . . ?
C39 C38 C37 127.1(7) . . ?
C39 C38 C42 107.1(7) . . ?
C42 C38 Fe2 70.2(4) . . ?
C42 C38 C37 125.7(7) . . ?
C38 C39 Fe2 67.0(4) . . ?
C40 C39 Fe2 70.1(5) . . ?
C40 C39 C38 107.8(8) . . ?
C39 C40 Fe2 69.5(5) . . ?
C41 C40 Fe2 71.1(5) . . ?
C41 C40 C39 110.3(8) . . ?
C40 C41 Fe2 69.1(5) . . ?
C40 C41 C42 106.4(8) . . ?
C42 C41 Fe2 67.1(4) . . ?
C38 C42 Fe2 67.7(4) . . ?
C38 C42 C41 108.3(8) . . ?
C41 C42 Fe2 71.4(5) . . ?
N2 C43 Fe2 123.2(5) . . ?
C44 C43 Fe2 71.8(5) . . ?
C44 C43 N2 125.4(8) . . ?
C47 C43 Fe2 72.3(5) . . ?
C47 C43 N2 124.8(8) . . ?
C47 C43 C44 109.8(8) . . ?
C43 C44 Fe2 66.4(4) . . ?
C43 C44 C45 106.2(8) . . ?
C45 C44 Fe2 70.7(5) . . ?
C44 C45 Fe2 68.2(5) . . ?
C44 C45 C46 108.8(8) . . ?
C46 C45 Fe2 70.9(5) . . ?
C45 C46 Fe2 68.6(5) . . ?
C47 C46 Fe2 67.9(5) . . ?
C47 C46 C45 107.4(8) . . ?
C43 C47 Fe2 66.1(5) . . ?
C43 C47 C46 107.7(8) . . ?
C46 C47 Fe2 71.9(5) . . ?
C49 C48 C37 117.8(7) . . ?
C49 C48 C53 121.5(7) . . ?
C53 C48 C37 120.7(8) . . ?
C48 C49 Rh2 115.1(5) . . ?
C48 C49 C50 116.0(7) . . ?
C50 C49 Rh2 128.6(6) . . ?
C51 C50 C49 123.1(8) . . ?
C50 C51 C52 119.8(7) . . ?
C51 C52 C53 119.9(8) . . ?
C52 C53 C48 119.5(8) . . ?
C55 C54 C37 122.1(7) . . ?
C55 C54 C59 117.8(8) . . ?
C59 C54 C37 120.1(7) . . ?
C56 C55 C54 121.3(8) . . ?
C57 C56 C55 119.7(8) . . ?
C58 C57 C56 119.8(8) . . ?
C57 C58 C59 120.7(8) . . ?
C58 C59 C54 120.8(7) . . ?
C61 C60 N2 117.6(7) . . ?
C61 C60 C65 123.8(7) . . ?
C65 C60 N2 118.2(7) . . ?
C60 C61 C62 117.0(7) . . ?
C60 C61 C66 123.7(7) . . ?
C62 C61 C66 119.3(7) . . ?
C63 C62 C61 122.3(8) . . ?
C62 C63 C67 120.7(8) . . ?
C64 C63 C62 117.3(8) . . ?
C64 C63 C67 122.0(8) . . ?
C63 C64 C65 122.9(7) . . ?
C60 C65 C64 116.5(8) . . ?
C60 C65 C68 124.5(7) . . ?
C64 C65 C68 119.0(7) . . ?
O3 C69 Rh2 179.2(8) . . ?
O4 C70 Rh2 172.4(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 2.056(7) . ?
Rh1 C14 2.045(8) . ?
Rh1 C34 1.885(8) . ?
Rh1 C35 1.915(9) . ?
Fe1 C3 1.992(7) . ?
Fe1 C4 2.023(8) . ?
Fe1 C5 2.047(8) . ?
Fe1 C6 2.062(8) . ?
Fe1 C7 2.020(8) . ?
Fe1 C8 1.946(7) . ?
Fe1 C9 2.019(8) . ?
Fe1 C10 2.058(8) . ?
Fe1 C11 2.076(8) . ?
Fe1 C12 2.032(8) . ?
O1 C34 1.154(10) . ?
O2 C35 1.135(10) . ?
N1 C1 1.306(9) . ?
N1 C8 1.436(9) . ?
N1 C25 1.473(9) . ?
C1 C2 1.568(10) . ?
C2 C3 1.511(10) . ?
C2 C13 1.547(9) . ?
C2 C19 1.561(11) . ?
C3 C4 1.442(11) . ?
C3 C7 1.424(10) . ?
C4 C5 1.433(11) . ?
C5 C6 1.444(12) . ?
C6 C7 1.426(11) . ?
C8 C9 1.424(10) . ?
C8 C12 1.442(11) . ?
C9 C10 1.430(11) . ?
C10 C11 1.393(13) . ?
C11 C12 1.430(11) . ?
C13 C14 1.412(11) . ?
C13 C18 1.407(10) . ?
C14 C15 1.401(10) . ?
C15 C16 1.388(11) . ?
C16 C17 1.389(13) . ?
C17 C18 1.388(10) . ?
C19 C20 1.400(10) . ?
C19 C24 1.400(11) . ?
C20 C21 1.387(12) . ?
C21 C22 1.387(11) . ?
C22 C23 1.396(11) . ?
C23 C24 1.353(12) . ?
C25 C26 1.401(10) . ?
C25 C30 1.412(11) . ?
C26 C27 1.381(11) . ?
C26 C31 1.506(11) . ?
C27 C28 1.404(12) . ?
C28 C29 1.396(11) . ?
C28 C32 1.509(11) . ?
C29 C30 1.390(11) . ?
C30 C33 1.515(10) . ?
Rh2 C36 2.051(8) . ?
Rh2 C49 2.041(8) . ?
Rh2 C69 1.877(9) . ?
Rh2 C70 1.924(8) . ?
Fe2 C38 1.977(8) . ?
Fe2 C39 2.035(8) . ?
Fe2 C40 2.043(8) . ?
Fe2 C41 2.069(8) . ?
Fe2 C42 2.011(8) . ?
Fe2 C43 1.951(8) . ?
Fe2 C44 2.022(8) . ?
Fe2 C45 2.055(8) . ?
Fe2 C46 2.086(8) . ?
Fe2 C47 2.033(8) . ?
O3 C69 1.133(10) . ?
O4 C70 1.120(9) . ?
N2 C36 1.332(10) . ?
N2 C43 1.445(10) . ?
N2 C60 1.479(9) . ?
C36 C37 1.563(10) . ?
C37 C38 1.535(11) . ?
C37 C48 1.541(10) . ?
C37 C54 1.554(11) . ?
C38 C39 1.426(12) . ?
C38 C42 1.432(11) . ?
C39 C40 1.411(12) . ?
C40 C41 1.400(12) . ?
C41 C42 1.446(12) . ?
C43 C44 1.418(12) . ?
C43 C47 1.415(12) . ?
C44 C45 1.431(12) . ?
C45 C46 1.432(14) . ?
C46 C47 1.419(13) . ?
C48 C49 1.409(12) . ?
C48 C53 1.412(11) . ?
C49 C50 1.415(10) . ?
C50 C51 1.377(11) . ?
C51 C52 1.386(13) . ?
C52 C53 1.398(11) . ?
C54 C55 1.395(11) . ?
C54 C59 1.397(11) . ?
C55 C56 1.390(12) . ?
C56 C57 1.390(11) . ?
C57 C58 1.370(11) . ?
C58 C59 1.390(11) . ?
C60 C61 1.380(11) . ?
C60 C65 1.384(11) . ?
C61 C62 1.398(11) . ?
C61 C66 1.504(10) . ?
C62 C63 1.397(11) . ?
C63 C64 1.384(12) . ?
C63 C67 1.503(12) . ?
C64 C65 1.400(12) . ?
C65 C68 1.512(11) . ?
