#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/91/7029188.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_7029188
loop_
_publ_author_name
'Rittinghaus, Stefan'
'Färber, Christian'
'Bruhn, Clemens'
'Siemeling, Ulrich'
_publ_section_title
;
 Unsymmetrical N-heterocyclic carbenes with a 1,1'-ferrocenediyl backbone.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3508
_journal_page_last               3520
_journal_paper_doi               10.1039/c3dt52669k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         '4(C39 H42 Cl Fe N2 Rh), C H2 Cl2'
_chemical_formula_sum            'C39.25 H42.5 Cl1.5 Fe N2 Rh'
_chemical_formula_weight         754.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.297(5)
_cell_angle_beta                 91.535(5)
_cell_angle_gamma                103.422(5)
_cell_formula_units_Z            4
_cell_length_a                   11.6403(7)
_cell_length_b                   14.8878(10)
_cell_length_c                   20.1701(12)
_cell_measurement_reflns_used    21102
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      1.42
_cell_volume                     3357.8(4)
_computing_cell_refinement       'X-Area (Stoe & Cie. 2006)'
_computing_data_collection       'X-Area (Stoe & Cie. 2006)'
_computing_data_reduction        'X-Area (Stoe & Cie. 2006)'
_computing_molecular_graphics    'ORTEP3 win. (Farrugia 2008)'
_computing_publication_material  'PLATON (Spek 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      ' 222 frames, detector distance = 135 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26910
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.42
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.9587
_exptl_absorpt_correction_T_min  0.8319
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-red ver. 1.31 (Stoe & Cie. 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         11890
_refine_ls_number_restraints     886
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0807P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                8185
_reflns_number_total             11890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52669k.txt
_cod_data_source_block           i1123
_cod_original_formula_sum        'C39.25 H42.50 Cl1.50 Fe N2 Rh'
_cod_database_code               7029188
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1079(4) 0.5472(3) 0.2573(2) 0.0286(11) Uani 1 1 d U . .
C2 C 0.1793(5) 0.5586(4) 0.1420(3) 0.0322(12) Uani 1 1 d U . .
C3 C 0.2514(5) 0.6485(4) 0.1320(3) 0.0395(13) Uani 1 1 d U . .
H3A H 0.3028 0.6928 0.1648 0.047 Uiso 1 1 calc R . .
C4 C 0.2307(5) 0.6581(4) 0.0635(3) 0.0410(13) Uani 1 1 d U . .
H4A H 0.2652 0.7109 0.0431 0.049 Uiso 1 1 calc R . .
C5 C 0.1501(5) 0.5757(4) 0.0311(3) 0.0397(13) Uani 1 1 d U . .
H5A H 0.1215 0.5641 -0.0147 0.048 Uiso 1 1 calc R . .
C6 C 0.1192(5) 0.5136(4) 0.0781(3) 0.0342(12) Uani 1 1 d U . .
H6A H 0.0680 0.4528 0.0693 0.041 Uiso 1 1 calc R . .
C7 C -0.0101(5) 0.6324(4) 0.1958(3) 0.0317(11) Uani 1 1 d U . .
C8 C 0.0376(6) 0.7274(4) 0.1877(3) 0.0393(13) Uani 1 1 d U . .
H8A H 0.0906 0.7731 0.2190 0.047 Uiso 1 1 calc R . .
C9 C -0.0076(6) 0.7421(4) 0.1250(3) 0.0466(15) Uani 1 1 d U . .
H9A H 0.0129 0.7982 0.1062 0.056 Uiso 1 1 calc R . .
C10 C -0.0885(5) 0.6582(4) 0.0955(3) 0.0403(13) Uani 1 1 d U . .
H10A H -0.1329 0.6491 0.0538 0.048 Uiso 1 1 calc R . .
C11 C -0.0923(5) 0.5901(4) 0.1383(3) 0.0389(13) Uani 1 1 d U . .
H11A H -0.1400 0.5280 0.1308 0.047 Uiso 1 1 calc R . .
C12 C 0.2556(5) 0.4657(4) 0.2161(3) 0.0366(12) Uani 1 1 d U . .
H12A H 0.2242 0.4241 0.2489 0.044 Uiso 1 1 calc R . .
H12B H 0.3319 0.5071 0.2356 0.044 Uiso 1 1 calc R . .
C13 C 0.2764(5) 0.4070(4) 0.1517(3) 0.0358(12) Uani 1 1 d U . .
C14 C 0.1866(5) 0.3289(4) 0.1223(3) 0.0366(12) Uani 1 1 d U . .
C15 C 0.0722(6) 0.3060(4) 0.1495(3) 0.0436(14) Uani 1 1 d U . .
H15A H 0.0580 0.3407 0.1906 0.052 Uiso 1 1 calc R . .
C16 C -0.0159(6) 0.2352(5) 0.1169(4) 0.0516(16) Uani 1 1 d U . .
H16A H -0.0907 0.2215 0.1358 0.062 Uiso 1 1 calc R . .
C17 C 0.0010(7) 0.1818(5) 0.0559(3) 0.0550(18) Uani 1 1 d U . .
H17A H -0.0625 0.1343 0.0332 0.066 Uiso 1 1 calc R . .
C18 C 0.1092(6) 0.1989(4) 0.0300(3) 0.0456(15) Uani 1 1 d U . .
H18A H 0.1220 0.1603 -0.0096 0.055 Uiso 1 1 calc R . .
C19 C 0.2039(5) 0.2737(4) 0.0610(3) 0.0391(13) Uani 1 1 d U . .
C20 C 0.3135(5) 0.2952(4) 0.0327(3) 0.0407(14) Uani 1 1 d U . .
H20A H 0.3259 0.2571 -0.0072 0.049 Uiso 1 1 calc R . .
C21 C 0.4053(5) 0.3708(4) 0.0609(3) 0.0388(13) Uani 1 1 d U . .
C22 C 0.5159(5) 0.3926(5) 0.0307(3) 0.0455(15) Uani 1 1 d U . .
H22A H 0.5291 0.3530 -0.0083 0.055 Uiso 1 1 calc R . .
C23 C 0.6024(6) 0.4684(5) 0.0565(3) 0.0517(16) Uani 1 1 d U . .
H23A H 0.6762 0.4808 0.0364 0.062 Uiso 1 1 calc R . .
C24 C 0.5823(5) 0.5292(5) 0.1136(3) 0.0502(16) Uani 1 1 d U . .
H24A H 0.6415 0.5841 0.1302 0.060 Uiso 1 1 calc R . .
C25 C 0.4790(5) 0.5097(5) 0.1449(3) 0.0434(14) Uani 1 1 d U . .
H25A H 0.4687 0.5508 0.1838 0.052 Uiso 1 1 calc R . .
C26 C 0.3860(5) 0.4295(4) 0.1211(3) 0.0360(12) Uani 1 1 d U . .
C27 C -0.0468(5) 0.6106(4) 0.3117(3) 0.0321(11) Uani 1 1 d U . .
H27A H -0.0396 0.6789 0.3213 0.039 Uiso 1 1 calc R . .
H27B H -0.0068 0.5932 0.3501 0.039 Uiso 1 1 calc R . .
C28 C -0.1798(5) 0.5610(4) 0.3087(3) 0.0345(12) Uani 1 1 d U . .
C29 C -0.2062(6) 0.4622(4) 0.2679(3) 0.0433(14) Uani 1 1 d U . .
H29A H -0.1578 0.4253 0.2869 0.052 Uiso 1 1 calc R . .
H29B H -0.1875 0.4663 0.2211 0.052 Uiso 1 1 calc R . .
H29C H -0.2902 0.4320 0.2694 0.052 Uiso 1 1 calc R . .
C30 C -0.2570(5) 0.6215(5) 0.2820(3) 0.0438(14) Uani 1 1 d U . .
H30A H -0.2334 0.6343 0.2374 0.053 Uiso 1 1 calc R . .
H30B H -0.2460 0.6806 0.3127 0.053 Uiso 1 1 calc R . .
H30C H -0.3405 0.5878 0.2791 0.053 Uiso 1 1 calc R . .
C31 C -0.2065(5) 0.5535(5) 0.3827(3) 0.0425(14) Uani 1 1 d U . .
H31A H -0.1770 0.6147 0.4105 0.051 Uiso 1 1 calc R . .
H31C H -0.1671 0.5083 0.3985 0.051 Uiso 1 1 calc R . .
H31B H -0.2921 0.5326 0.3861 0.051 Uiso 1 1 calc R . .
C32 C 0.1638(6) 0.5309(5) 0.4606(3) 0.0416(14) Uani 1 1 d U . .
H32A H 0.0922 0.4837 0.4551 0.050 Uiso 1 1 calc R . .
C33 C 0.2637(6) 0.5046(5) 0.4401(3) 0.0417(14) Uani 1 1 d U . .
H33A H 0.2546 0.4415 0.4197 0.050 Uiso 1 1 calc R . .
C34 C 0.3878(5) 0.5671(5) 0.4471(3) 0.0444(14) Uani 1 1 d U . .
H34A H 0.4452 0.5292 0.4542 0.053 Uiso 1 1 calc R . .
H34B H 0.3949 0.6155 0.4872 0.053 Uiso 1 1 calc R . .
C35 C 0.4194(5) 0.6153(5) 0.3852(3) 0.0428(14) Uani 1 1 d U . .
H35A H 0.4791 0.6748 0.3993 0.051 Uiso 1 1 calc R . .
H35B H 0.4555 0.5748 0.3530 0.051 Uiso 1 1 calc R . .
C36 C 0.3137(5) 0.6355(4) 0.3500(3) 0.0347(12) Uani 1 1 d U . .
H36 H 0.3052 0.6198 0.3025 0.042 Uiso 1 1 calc R . .
C37 C 0.2281(5) 0.6750(4) 0.3812(3) 0.0354(12) Uani 1 1 d U . .
H37 H 0.1652 0.6831 0.3534 0.042 Uiso 1 1 calc R . .
C38 C 0.2273(5) 0.7061(4) 0.4559(3) 0.0423(14) Uani 1 1 d U . .
H38A H 0.1926 0.7612 0.4637 0.051 Uiso 1 1 calc R . .
H38B H 0.3097 0.7252 0.4756 0.051 Uiso 1 1 calc R . .
C39 C 0.1565(6) 0.6290(5) 0.4916(3) 0.0473(15) Uani 1 1 d U . .
H39A H 0.1861 0.6406 0.5392 0.057 Uiso 1 1 calc R . .
H39B H 0.0725 0.6323 0.4903 0.057 Uiso 1 1 calc R . .
C40 C 0.2199(5) 0.0822(4) 0.2973(3) 0.0315(11) Uani 1 1 d U A .
C41 C 0.3950(5) 0.1232(4) 0.2272(3) 0.0329(12) Uani 1 1 d U A .
C42 C 0.3959(5) 0.1966(4) 0.1874(3) 0.0383(13) Uani 1 1 d U . .
H42 H 0.3282 0.2107 0.1680 0.046 Uiso 1 1 calc R . .
C43 C 0.5152(5) 0.2439(4) 0.1824(3) 0.0368(13) Uani 1 1 d U . .
H43 H 0.5412 0.2967 0.1605 0.044 Uiso 1 1 calc R . .
C44 C 0.5881(5) 0.1991(4) 0.2154(3) 0.0404(13) Uani 1 1 d U . .
H44 H 0.6721 0.2167 0.2192 0.048 Uiso 1 1 calc R . .
C45 C 0.5161(5) 0.1224(4) 0.2426(3) 0.0377(13) Uani 1 1 d U . .
H45 H 0.5432 0.0796 0.2661 0.045 Uiso 1 1 calc R . .
C46 C 0.3604(5) 0.2294(4) 0.3519(3) 0.0348(12) Uani 1 1 d U A .
C47 C 0.3653(5) 0.3162(4) 0.3295(3) 0.0396(13) Uani 1 1 d U . .
H47 H 0.3004 0.3349 0.3107 0.048 Uiso 1 1 calc R . .
C48 C 0.4838(6) 0.3704(4) 0.3398(3) 0.0468(15) Uani 1 1 d U . .
H48 H 0.5127 0.4306 0.3277 0.056 Uiso 1 1 calc R . .
C49 C 0.5509(6) 0.3194(5) 0.3710(3) 0.0469(15) Uani 1 1 d U . .
H49 H 0.6329 0.3402 0.3844 0.056 Uiso 1 1 calc R . .
C50 C 0.4774(5) 0.2316(5) 0.3796(3) 0.0411(14) Uani 1 1 d U . .
H50 H 0.5004 0.1840 0.3996 0.049 Uiso 1 1 calc R . .
C51 C 0.1700(5) 0.1729(4) 0.3986(3) 0.0336(12) Uani 1 1 d U A .
H51A H 0.0943 0.1261 0.3856 0.040 Uiso 1 1 calc R . .
H51B H 0.1553 0.2349 0.3950 0.040 Uiso 1 1 calc R . .
C52 C 0.2009(5) 0.1718(4) 0.4729(3) 0.0393(13) Uani 1 1 d U . .
C53 C 0.2982(6) 0.2554(5) 0.5053(3) 0.0504(16) Uani 1 1 d U . .
H53A H 0.3751 0.2473 0.4903 0.060 Uiso 1 1 calc R . .
H53B H 0.2985 0.2598 0.5542 0.060 Uiso 1 1 calc R . .
H53C H 0.2836 0.3127 0.4921 0.060 Uiso 1 1 calc R . .
C54 C 0.2348(8) 0.0802(5) 0.4823(4) 0.0618(19) Uani 1 1 d U . .
H54A H 0.3091 0.0779 0.4612 0.074 Uiso 1 1 calc R . .
H54B H 0.1720 0.0269 0.4613 0.074 Uiso 1 1 calc R . .
H54C H 0.2447 0.0776 0.5303 0.074 Uiso 1 1 calc R . .
C55 C 0.0860(6) 0.1764(6) 0.5076(3) 0.0549(18) Uani 1 1 d U . .
H55A H 0.1012 0.1841 0.5563 0.066 Uiso 1 1 calc R . .
H55B H 0.0258 0.1184 0.4925 0.066 Uiso 1 1 calc R . .
H55C H 0.0577 0.2295 0.4959 0.066 Uiso 1 1 calc R . .
C56 C 0.251(2) -0.0301(16) 0.2020(14) 0.040(7) Uani 0.50 1 d PDU A 1
H56A H 0.1791 -0.0283 0.1757 0.048 Uiso 0.50 1 calc PR A 1
H56B H 0.2280 -0.0788 0.2309 0.048 Uiso 0.50 1 calc PR A 1
C56A C 0.236(2) -0.0193(15) 0.1941(12) 0.023(5) Uani 0.50 1 d PDU A 2
H56C H 0.1997 0.0023 0.1565 0.028 Uiso 0.50 1 calc PR A 2
H56D H 0.1745 -0.0644 0.2131 0.028 Uiso 0.50 1 calc PR A 2
C57 C 0.336(2) -0.062(2) 0.1527(13) 0.029(5) Uani 0.50 1 d PDU A 1
C57A C 0.335(3) -0.065(2) 0.1696(15) 0.042(7) Uani 0.50 1 d PDU A 2
C58 C 0.333(2) -0.0516(14) 0.0832(12) 0.030(5) Uani 0.50 1 d PU A 1
C58A C 0.354(2) -0.0703(17) 0.0987(12) 0.031(5) Uani 0.50 1 d PU A 2
C59 C 0.2737(18) 0.0039(11) 0.0519(10) 0.033(4) Uani 0.50 1 d PU A 1
H59 H 0.2306 0.0420 0.0775 0.040 Uiso 0.50 1 calc PR A 1
C59A C 0.2931(17) -0.0268(13) 0.0575(11) 0.036(4) Uani 0.50 1 d PU A 2
H59A H 0.2418 0.0098 0.0765 0.043 Uiso 0.50 1 calc PR A 2
C60 C 0.2780(13) 0.0030(12) -0.0142(7) 0.043(3) Uani 0.50 1 d PU A 1
H60 H 0.2377 0.0417 -0.0346 0.052 Uiso 0.50 1 calc PR A 1
C60A C 0.3077(13) -0.0372(14) -0.0128(10) 0.051(4) Uani 0.50 1 d PU A 2
H60A H 0.2667 -0.0061 -0.0399 0.061 Uiso 0.50 1 calc PR A 2
C61 C 0.3405(16) -0.0534(12) -0.0560(8) 0.046(3) Uani 0.50 1 d PU A 1
H61 H 0.3364 -0.0561 -0.1034 0.055 Uiso 0.50 1 calc PR A 1
C61A C 0.378(2) -0.0894(19) -0.0420(12) 0.047(6) Uani 0.50 1 d PU A 2
H61A H 0.3814 -0.0975 -0.0895 0.056 Uiso 0.50 1 calc PR A 2
C62 C 0.4063(18) -0.1032(15) -0.0256(10) 0.034(5) Uani 0.50 1 d PU A 1
H62 H 0.4505 -0.1392 -0.0524 0.041 Uiso 0.50 1 calc PR A 1
C62A C 0.4447(14) -0.1320(12) -0.0038(8) 0.047(4) Uani 0.50 1 d PU A 2
H62A H 0.4958 -0.1664 -0.0258 0.056 Uiso 0.50 1 calc PR A 2
C63 C 0.4098(14) -0.1023(10) 0.0454(9) 0.034(3) Uani 0.50 1 d PU A 1
C63A C 0.4389(15) -0.1255(13) 0.0671(8) 0.032(4) Uani 0.50 1 d PU A 2
C64 C 0.4801(16) -0.1481(11) 0.0773(12) 0.036(4) Uani 0.50 1 d PU A 1
H64 H 0.5315 -0.1772 0.0506 0.044 Uiso 0.50 1 calc PR A 1
C64A C 0.5037(17) -0.1631(13) 0.1091(13) 0.042(4) Uani 0.50 1 d PU A 2
H64A H 0.5606 -0.1944 0.0906 0.051 Uiso 0.50 1 calc PR A 2
C65 C 0.4818(17) -0.1551(13) 0.1452(14) 0.040(5) Uani 0.50 1 d PU A 1
C65A C 0.4887(19) -0.1568(14) 0.1787(10) 0.044(5) Uani 0.50 1 d PU A 2
C66 C 0.5483(13) -0.2084(10) 0.1733(10) 0.049(3) Uani 0.50 1 d PU A 1
H66 H 0.5955 -0.2410 0.1461 0.059 Uiso 0.50 1 calc PR A 1
C66A C 0.560(2) -0.1987(18) 0.2170(14) 0.043(6) Uani 0.50 1 d PU A 2
H66A H 0.6165 -0.2284 0.1960 0.052 Uiso 0.50 1 calc PR A 2
C67 C 0.545(2) -0.2133(18) 0.2407(15) 0.049(6) Uani 0.50 1 d PU A 1
H67 H 0.5936 -0.2469 0.2601 0.059 Uiso 0.50 1 calc PR A 1
C67A C 0.5464(13) -0.1957(11) 0.2861(10) 0.048(3) Uani 0.50 1 d PU A 2
H67A H 0.5923 -0.2242 0.3125 0.058 Uiso 0.50 1 calc PR A 2
C68 C 0.4713(18) -0.1700(13) 0.2817(10) 0.057(4) Uani 0.50 1 d PU A 1
H68 H 0.4691 -0.1757 0.3280 0.068 Uiso 0.50 1 calc PR A 1
C68A C 0.4610(15) -0.1484(11) 0.3165(9) 0.046(3) Uani 0.50 1 d PU A 2
H68A H 0.4547 -0.1430 0.3637 0.055 Uiso 0.50 1 calc PR A 2
C69 C 0.4055(19) -0.1214(16) 0.2555(12) 0.037(5) Uani 0.50 1 d PU A 1
H69 H 0.3552 -0.0932 0.2835 0.044 Uiso 0.50 1 calc PR A 1
C69A C 0.388(2) -0.1105(17) 0.2788(12) 0.042(5) Uani 0.50 1 d PU A 2
H69A H 0.3288 -0.0834 0.2997 0.051 Uiso 0.50 1 calc PR A 2
C70 C 0.407(3) -0.109(2) 0.1845(11) 0.034(5) Uani 0.50 1 d PU A 1
C70A C 0.401(3) -0.113(2) 0.2083(12) 0.037(5) Uani 0.50 1 d PU A 2
C71 C -0.1220(5) -0.0991(4) 0.2522(3) 0.0414(14) Uani 1 1 d U A .
H71 H -0.0822 -0.1483 0.2505 0.050 Uiso 1 1 calc R . .
C72 C -0.1374(5) -0.0529(4) 0.3144(3) 0.0414(14) Uani 1 1 d U A .
H72 H -0.1099 -0.0748 0.3524 0.050 Uiso 1 1 calc R . .
C73 C -0.1938(6) 0.0293(5) 0.3281(4) 0.0519(16) Uani 1 1 d U . .
H73A H -0.1756 0.0581 0.3757 0.062 Uiso 1 1 calc R . .
H73B H -0.2808 0.0062 0.3211 0.062 Uiso 1 1 calc R . .
C74 C -0.1516(6) 0.1051(5) 0.2830(4) 0.0493(15) Uani 1 1 d U . .
H74A H -0.2025 0.0894 0.2409 0.059 Uiso 1 1 calc R . .
H74B H -0.1604 0.1662 0.3064 0.059 Uiso 1 1 calc R . .
C75 C -0.0225(5) 0.1135(4) 0.2662(3) 0.0390(13) Uani 1 1 d U A .
H75A H 0.0378 0.1538 0.2965 0.047 Uiso 1 1 calc R . .
C76 C 0.0107(5) 0.0650(4) 0.2090(3) 0.0360(12) Uani 1 1 d U A .
H76A H 0.0930 0.0773 0.2024 0.043 Uiso 1 1 calc R . .
C77 C -0.0704(5) -0.0061(4) 0.1551(3) 0.0412(14) Uani 1 1 d U . .
H77A H -0.0220 -0.0408 0.1266 0.049 Uiso 1 1 calc R . .
H77B H -0.1099 0.0275 0.1261 0.049 Uiso 1 1 calc R . .
C78 C -0.1650(5) -0.0760(4) 0.1856(3) 0.0446(14) Uani 1 1 d U . .
H78B H -0.2352 -0.0498 0.1931 0.054 Uiso 1 1 calc R . .
H78A H -0.1899 -0.1345 0.1531 0.054 Uiso 1 1 calc R . .
C79 C 0.4192(17) -0.0729(14) 0.4593(9) 0.081(5) Uani 0.50 1 d PU . .
H79A H 0.3426 -0.0743 0.4360 0.097 Uiso 0.50 1 calc PR . .
H79B H 0.4359 -0.1352 0.4469 0.097 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.04361(13) 0.36981(10) 0.33654(7) 0.0412(3) Uani 1 1 d . . .
Cl2 Cl 0.10828(14) -0.11406(10) 0.34627(7) 0.0419(6) Uani 0.998(7) 1 d P A .
Cl3 Cl 0.4046(6) -0.0545(4) 0.5431(2) 0.0781(13) Uani 0.50 1 d PU . .
Cl4 Cl 0.5311(5) 0.0111(4) 0.4294(3) 0.0854(14) Uani 0.50 1 d P . .
Fe1 Fe 0.07538(7) 0.63443(5) 0.11276(4) 0.03073(18) Uani 1 1 d . . .
Fe2 Fe 0.47384(7) 0.24303(5) 0.28133(4) 0.03227(19) Uani 1 1 d . . .
N1 N 0.1700(4) 0.5240(3) 0.2041(2) 0.0305(10) Uani 1 1 d U . .
N2 N 0.0183(4) 0.5913(3) 0.2512(2) 0.0285(9) Uani 1 1 d U . .
N3 N 0.2919(4) 0.0623(3) 0.2472(2) 0.0334(10) Uani 1 1 d DU . .
N4 N 0.2561(4) 0.1544(3) 0.3480(2) 0.0324(10) Uani 1 1 d U . .
Rh1 Rh 0.16061(4) 0.52709(3) 0.35169(2) 0.03063(12) Uani 1 1 d . . .
Rh2 Rh 0.04783(4) 0.00097(3) 0.29096(2) 0.03147(12) 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'
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'
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
N1 C1 N2 121.7(4) .
N1 C1 Rh1 119.1(4) .
N2 C1 Rh1 118.9(4) .
N1 C2 C6 127.5(5) .
N1 C2 C3 125.2(5) .
C6 C2 C3 107.3(5) .
N1 C2 Fe1 122.8(4) .
C6 C2 Fe1 70.6(3) .
C3 C2 Fe1 71.1(3) .
C4 C3 C2 107.3(5) .
C4 C3 Fe1 71.1(3) .
C2 C3 Fe1 66.4(3) .
C4 C3 H3A 126.3 .
C2 C3 H3A 126.3 .
Fe1 C3 H3A 127.7 .
C5 C4 C3 108.6(5) .
C5 C4 Fe1 69.6(3) .
C3 C4 Fe1 68.2(3) .
C5 C4 H4A 125.7 .
C3 C4 H4A 125.7 .
Fe1 C4 H4A 128.1 .
C6 C5 C4 108.7(5) .
C6 C5 Fe1 68.0(3) .
C4 C5 Fe1 70.2(3) .
C6 C5 H5A 125.6 .
C4 C5 H5A 125.6 .
Fe1 C5 H5A 127.7 .
C5 C6 C2 108.0(5) .
C5 C6 Fe1 71.4(3) .
C2 C6 Fe1 66.9(3) .
C5 C6 H6A 126.0 .
C2 C6 H6A 126.0 .
Fe1 C6 H6A 127.2 .
N2 C7 C8 124.6(5) .
N2 C7 C11 128.4(5) .
C8 C7 C11 107.0(5) .
N2 C7 Fe1 124.7(4) .
C8 C7 Fe1 71.2(3) .
C11 C7 Fe1 70.4(3) .
C9 C8 C7 108.5(5) .
C9 C8 Fe1 70.2(3) .
C7 C8 Fe1 66.9(3) .
C9 C8 H8A 125.7 .
C7 C8 H8A 125.7 .
Fe1 C8 H8A 128.7 .
C10 C9 C8 107.9(5) .
C10 C9 Fe1 69.9(3) .
C8 C9 Fe1 68.9(3) .
C10 C9 H9A 126.0 .
C8 C9 H9A 126.0 .
Fe1 C9 H9A 126.7 .
C11 C10 C9 108.8(5) .
C11 C10 Fe1 68.3(3) .
C9 C10 Fe1 69.5(4) .
C11 C10 H10A 125.6 .
C9 C10 H10A 125.6 .
Fe1 C10 H10A 128.1 .
C10 C11 C7 107.6(5) .
C10 C11 Fe1 70.8(3) .
C7 C11 Fe1 67.0(3) .
C10 C11 H11A 126.2 .
C7 C11 H11A 126.2 .
Fe1 C11 H11A 127.5 .
N1 C12 C13 111.5(4) .
N1 C12 H12A 109.3 .
C13 C12 H12A 109.3 .
N1 C12 H12B 109.3 .
C13 C12 H12B 109.3 .
H12A C12 H12B 108.0 .
C14 C13 C26 119.9(5) .
C14 C13 C12 119.7(5) .
C26 C13 C12 120.4(5) .
C13 C14 C19 120.5(5) .
C13 C14 C15 121.9(5) .
C19 C14 C15 117.5(5) .
C16 C15 C14 120.6(6) .
C16 C15 H15A 119.7 .
C14 C15 H15A 119.7 .
C15 C16 C17 121.7(7) .
C15 C16 H16A 119.1 .
C17 C16 H16A 119.1 .
C18 C17 C16 119.4(6) .
C18 C17 H17A 120.3 .
C16 C17 H17A 120.3 .
C17 C18 C19 121.3(6) .
C17 C18 H18A 119.4 .
C19 C18 H18A 119.4 .
C20 C19 C14 118.8(5) .
C20 C19 C18 121.7(5) .
C14 C19 C18 119.4(6) .
C21 C20 C19 122.4(5) .
C21 C20 H20A 118.8 .
C19 C20 H20A 118.8 .
C20 C21 C22 121.6(5) .
C20 C21 C26 118.9(5) .
C22 C21 C26 119.5(5) .
C23 C22 C21 121.3(6) .
C23 C22 H22A 119.3 .
C21 C22 H22A 119.3 .
C22 C23 C24 119.7(6) .
C22 C23 H23A 120.2 .
C24 C23 H23A 120.2 .
C25 C24 C23 120.8(6) .
C25 C24 H24A 119.6 .
C23 C24 H24A 119.6 .
C24 C25 C26 121.9(6) .
C24 C25 H25A 119.0 .
C26 C25 H25A 119.0 .
C13 C26 C25 123.8(5) .
C13 C26 C21 119.4(5) .
C25 C26 C21 116.7(5) .
N2 C27 C28 117.1(4) .
N2 C27 H27A 108.0 .
C28 C27 H27A 108.0 .
N2 C27 H27B 108.0 .
C28 C27 H27B 108.0 .
H27A C27 H27B 107.3 .
C29 C28 C31 109.0(5) .
C29 C28 C30 111.7(5) .
C31 C28 C30 108.4(5) .
C29 C28 C27 112.1(5) .
C31 C28 C27 104.5(4) .
C30 C28 C27 110.9(5) .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C28 C30 H30A 109.5 .
C28 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C28 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C28 C31 H31A 109.5 .
C28 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
C28 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
H31C C31 H31B 109.5 .
C33 C32 C39 126.1(6) .
C33 C32 Rh1 73.7(3) .
C39 C32 Rh1 107.0(4) .
C33 C32 H32A 116.9 .
C39 C32 H32A 116.9 .
Rh1 C32 H32A 89.3 .
C32 C33 C34 125.8(6) .
C32 C33 Rh1 70.3(3) .
C34 C33 Rh1 111.1(4) .
C32 C33 H33A 117.1 .
C34 C33 H33A 117.1 .
Rh1 C33 H33A 88.6 .
C33 C34 C35 112.8(5) .
C33 C34 H34A 109.0 .
C35 C34 H34A 109.0 .
C33 C34 H34B 109.0 .
C35 C34 H34B 109.0 .
H34A C34 H34B 107.8 .
C36 C35 C34 113.3(5) .
C36 C35 H35A 108.9 .
C34 C35 H35A 108.9 .
C36 C35 H35B 108.9 .
C34 C35 H35B 108.9 .
H35A C35 H35B 107.7 .
C37 C36 C35 125.7(5) .
C37 C36 Rh1 72.3(3) .
C35 C36 Rh1 111.0(4) .
C37 C36 H36 117.2 .
C35 C36 H36 117.2 .
Rh1 C36 H36 86.6 .
C36 C37 C38 125.1(5) .
C36 C37 Rh1 69.6(3) .
C38 C37 Rh1 113.2(4) .
C36 C37 H37 117.5 .
C38 C37 H37 117.5 .
Rh1 C37 H37 87.2 .
C37 C38 C39 112.4(5) .
C37 C38 H38A 109.1 .
C39 C38 H38A 109.1 .
C37 C38 H38B 109.1 .
C39 C38 H38B 109.1 .
H38A C38 H38B 107.9 .
C32 C39 C38 113.6(5) .
C32 C39 H39A 108.9 .
C38 C39 H39A 108.9 .
C32 C39 H39B 108.9 .
C38 C39 H39B 108.9 .
H39A C39 H39B 107.7 .
N4 C40 N3 122.2(5) .
N4 C40 Rh2 120.0(4) .
N3 C40 Rh2 117.8(4) .
N3 C41 C45 126.6(5) .
N3 C41 C42 125.9(5) .
C45 C41 C42 107.5(5) .
N3 C41 Fe2 122.8(4) .
C45 C41 Fe2 71.3(3) .
C42 C41 Fe2 71.5(3) .
C43 C42 C41 108.2(5) .
C43 C42 Fe2 71.1(3) .
C41 C42 Fe2 66.2(3) .
C43 C42 H42 125.9 .
C41 C42 H42 125.9 .
Fe2 C42 H42 128.4 .
C44 C43 C42 108.1(5) .
C44 C43 Fe2 69.5(3) .
C42 C43 Fe2 68.4(3) .
C44 C43 H43 126.0 .
C42 C43 H43 126.0 .
Fe2 C43 H43 127.6 .
C43 C44 C45 109.5(5) .
C43 C44 Fe2 70.6(3) .
C45 C44 Fe2 68.4(3) .
C43 C44 H44 125.2 .
C45 C44 H44 125.2 .
Fe2 C44 H44 127.4 .
C44 C45 C41 106.5(5) .
C44 C45 Fe2 70.4(3) .
C41 C45 Fe2 66.4(3) .
C44 C45 H45 126.7 .
C41 C45 H45 126.7 .
Fe2 C45 H45 127.9 .
C47 C46 N4 125.0(5) .
C47 C46 C50 107.8(5) .
N4 C46 C50 127.2(5) .
C47 C46 Fe2 71.6(3) .
N4 C46 Fe2 124.1(4) .
C50 C46 Fe2 70.4(3) .
C46 C47 C48 108.2(6) .
C46 C47 Fe2 66.8(3) .
C48 C47 Fe2 70.8(4) .
C46 C47 H47 125.9 .
C48 C47 H47 125.9 .
Fe2 C47 H47 128.1 .
C49 C48 C47 108.0(6) .
C49 C48 Fe2 69.8(4) .
C47 C48 Fe2 68.6(3) .
C49 C48 H48 126.0 .
C47 C48 H48 126.0 .
Fe2 C48 H48 127.2 .
C48 C49 C50 109.5(6) .
C48 C49 Fe2 70.3(3) .
C50 C49 Fe2 68.1(3) .
C48 C49 H49 125.2 .
C50 C49 H49 125.2 .
Fe2 C49 H49 128.0 .
C49 C50 C46 106.4(6) .
C49 C50 Fe2 71.0(3) .
C46 C50 Fe2 66.9(3) .
C49 C50 H50 126.8 .
C46 C50 H50 126.8 .
Fe2 C50 H50 126.7 .
N4 C51 C52 119.0(5) .
N4 C51 H51A 107.6 .
C52 C51 H51A 107.6 .
N4 C51 H51B 107.6 .
C52 C51 H51B 107.6 .
H51A C51 H51B 107.0 .
C53 C52 C51 113.8(5) .
C53 C52 C55 108.3(5) .
C51 C52 C55 104.4(5) .
C53 C52 C54 109.9(6) .
C51 C52 C54 110.9(5) .
C55 C52 C54 109.3(6) .
C52 C53 H53A 109.5 .
C52 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
C52 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
C52 C54 H54A 109.5 .
C52 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
C52 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
C52 C55 H55A 109.5 .
C52 C55 H55B 109.5 .
H55A C55 H55B 109.5 .
C52 C55 H55C 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
N3 C56 C57 119(2) .
N3 C56 H56A 107.5 .
C57 C56 H56A 107.5 .
N3 C56 H56B 107.5 .
C57 C56 H56B 107.5 .
H56A C56 H56B 107.0 .
N3 C56A C57A 107.1(19) .
N3 C56A H56C 110.3 .
C57A C56A H56C 110.3 .
N3 C56A H56D 110.3 .
C57A C56A H56D 110.3 .
H56C C56A H56D 108.6 .
C70 C57 C58 126.5(19) .
C70 C57 C56 110(2) .
C58 C57 C56 124(2) .
C70A C57A C58A 117(2) .
C70A C57A C56A 126(2) .
C58A C57A C56A 116(2) .
C59 C58 C57 128(2) .
C59 C58 C63 120.3(19) .
C57 C58 C63 111.9(19) .
C59A C58A C57A 121(2) .
C59A C58A C63A 119(2) .
C57A C58A C63A 120.6(19) .
C60 C59 C58 119.6(18) .
C60 C59 H59 120.2 .
C58 C59 H59 120.2 .
C58A C59A C60A 120(2) .
C58A C59A H59A 120.0 .
C60A C59A H59A 120.0 .
C59 C60 C61 123.2(16) .
C59 C60 H60 118.4 .
C61 C60 H60 118.4 .
C61A C60A C59A 122.2(18) .
C61A C60A H60A 118.9 .
C59A C60A H60A 118.9 .
C62 C61 C60 118.1(15) .
C62 C61 H61 120.9 .
C60 C61 H61 120.9 .
C60A C61A C62A 121(2) .
C60A C61A H61A 119.5 .
C62A C61A H61A 119.5 .
C61 C62 C63 121.5(17) .
C61 C62 H62 119.2 .
C63 C62 H62 119.2 .
C61A C62A C63A 122(2) .
C61A C62A H62A 119.0 .
C63A C62A H62A 119.0 .
C64 C63 C62 122.4(17) .
C64 C63 C58 121.0(17) .
C62 C63 C58 116.6(17) .
C64A C63A C62A 126(2) .
C64A C63A C58A 117.7(16) .
C62A C63A C58A 116.1(19) .
C63 C64 C65 125.2(17) .
C63 C64 H64 117.4 .
C65 C64 H64 117.4 .
C63A C64A C65A 122(2) .
C63A C64A H64A 118.8 .
C65A C64A H64A 118.8 .
C64 C65 C66 122(2) .
C64 C65 C70 116.6(19) .
C66 C65 C70 121(2) .
C64A C65A C66A 117(2) .
C64A C65A C70A 120(2) .
C66A C65A C70A 122.0(19) .
C67 C66 C65 119(2) .
C67 C66 H66 120.3 .
C65 C66 H66 120.3 .
C67A C66A C65A 119(2) .
C67A C66A H66A 120.3 .
C65A C66A H66A 120.3 .
C66 C67 C68 122(2) .
C66 C67 H67 119.1 .
C68 C67 H67 119.1 .
C66A C67A C68A 118.6(19) .
C66A C67A H67A 120.7 .
C68A C67A H67A 120.7 .
C69 C68 C67 119(2) .
C69 C68 H68 120.3 .
C67 C68 H68 120.3 .
C69A C68A C67A 122.2(17) .
C69A C68A H68A 118.9 .
C67A C68A H68A 118.9 .
C68 C69 C70 123(2) .
C68 C69 H69 118.7 .
C70 C69 H69 118.7 .
C68A C69A C70A 120(2) .
C68A C69A H69A 120.2 .
C70A C69A H69A 120.2 .
C57 C70 C65 118.7(18) .
C57 C70 C69 125(2) .
C65 C70 C69 116(3) .
C69A C70A C65A 118(2) .
C69A C70A C57A 121(2) .
C65A C70A C57A 121(2) .
C72 C71 C78 124.0(6) .
C72 C71 Rh2 71.2(3) .
C78 C71 Rh2 110.2(4) .
C72 C71 H71 118.0 .
C78 C71 H71 118.0 .
Rh2 C71 H71 88.5 .
C71 C72 C73 126.3(6) .
C71 C72 Rh2 72.5(3) .
C73 C72 Rh2 107.9(4) .
C71 C72 H72 116.8 .
C73 C72 H72 116.8 .
Rh2 C72 H72 89.5 .
C72 C73 C74 113.5(5) .
C72 C73 H73A 108.9 .
C74 C73 H73A 108.9 .
C72 C73 H73B 108.9 .
C74 C73 H73B 108.9 .
H73A C73 H73B 107.7 .
C75 C74 C73 112.0(5) .
C75 C74 H74A 109.2 .
C73 C74 H74A 109.2 .
C75 C74 H74B 109.2 .
C73 C74 H74B 109.2 .
H74A C74 H74B 107.9 .
C76 C75 C74 123.1(5) .
C76 C75 Rh2 69.7(3) .
C74 C75 Rh2 113.6(4) .
C76 C75 H75A 118.4 .
C74 C75 H75A 118.4 .
Rh2 C75 H75A 86.8 .
C75 C76 C77 127.3(5) .
C75 C76 Rh2 72.3(3) .
C77 C76 Rh2 110.7(4) .
C75 C76 H76A 116.3 .
C77 C76 H76A 116.3 .
Rh2 C76 H76A 86.8 .
C76 C77 C78 112.2(5) .
C76 C77 H77A 109.2 .
C78 C77 H77A 109.2 .
C76 C77 H77B 109.2 .
C78 C77 H77B 109.2 .
H77A C77 H77B 107.9 .
C71 C78 C77 113.2(5) .
C71 C78 H78B 108.9 .
C77 C78 H78B 108.9 .
C71 C78 H78A 108.9 .
C77 C78 H78A 108.9 .
H78B C78 H78A 107.8 .
Cl3 C79 Cl4 115.2(11) .
Cl3 C79 H79A 108.5 .
Cl4 C79 H79A 108.5 .
Cl3 C79 H79B 108.5 .
Cl4 C79 H79B 108.5 .
H79A C79 H79B 107.5 .
Cl4 Cl3 C79 117.5(9) 2_656
Cl3 Cl4 C79 125.1(9) 2_656
C2 Fe1 C7 92.9(2) .
C2 Fe1 C11 112.0(2) .
C7 Fe1 C11 42.7(2) .
C2 Fe1 C6 42.4(2) .
C7 Fe1 C6 114.4(2) .
C11 Fe1 C6 102.5(2) .
C2 Fe1 C8 114.0(2) .
C7 Fe1 C8 41.9(2) .
C11 Fe1 C8 69.8(2) .
C6 Fe1 C8 152.2(2) .
C2 Fe1 C3 42.5(2) .
C7 Fe1 C3 111.5(2) .
C11 Fe1 C3 149.1(2) .
C6 Fe1 C3 70.2(2) .
C8 Fe1 C3 102.1(3) .
C2 Fe1 C9 154.3(2) .
C7 Fe1 C9 70.4(2) .
C11 Fe1 C9 69.2(3) .
C6 Fe1 C9 162.8(2) .
C8 Fe1 C9 40.9(2) .
C3 Fe1 C9 124.7(3) .
C2 Fe1 C10 151.9(2) .
C7 Fe1 C10 70.3(2) .
C11 Fe1 C10 40.8(2) .
C6 Fe1 C10 123.7(2) .
C8 Fe1 C10 68.6(2) .
C3 Fe1 C10 164.7(3) .
C9 Fe1 C10 40.6(3) .
C2 Fe1 C5 70.0(2) .
C7 Fe1 C5 154.7(2) .
C11 Fe1 C5 125.6(2) .
C6 Fe1 C5 40.6(2) .
C8 Fe1 C5 162.6(2) .
C3 Fe1 C5 68.8(2) .
C9 Fe1 C5 131.7(2) .
C10 Fe1 C5 116.5(2) .
C2 Fe1 C4 70.0(2) .
C7 Fe1 C4 151.3(2) .
C11 Fe1 C4 165.3(2) .
C6 Fe1 C4 68.6(2) .
C8 Fe1 C4 123.5(3) .
C3 Fe1 C4 40.7(2) .
C9 Fe1 C4 115.8(3) .
C10 Fe1 C4 133.8(2) .
C5 Fe1 C4 40.2(2) .
C41 Fe2 C46 93.6(2) .
C41 Fe2 C50 110.6(2) .
C46 Fe2 C50 42.7(2) .
C41 Fe2 C45 42.2(2) .
C46 Fe2 C45 114.1(2) .
C50 Fe2 C45 100.2(3) .
C41 Fe2 C47 115.7(2) .
C46 Fe2 C47 41.5(2) .
C50 Fe2 C47 69.9(3) .
C45 Fe2 C47 152.6(2) .
C41 Fe2 C42 42.4(2) .
C46 Fe2 C42 113.0(2) .
C50 Fe2 C42 148.9(2) .
C45 Fe2 C42 69.9(2) .
C47 Fe2 C42 105.0(2) .
C41 Fe2 C44 70.1(2) .
C46 Fe2 C44 154.9(2) .
C50 Fe2 C44 124.2(3) .
C45 Fe2 C44 41.3(2) .
C47 Fe2 C44 163.2(2) .
C42 Fe2 C44 68.0(2) .
C41 Fe2 C49 150.4(3) .
C46 Fe2 C49 69.7(2) .
C50 Fe2 C49 40.9(3) .
C45 Fe2 C49 121.6(3) .
C47 Fe2 C49 68.0(3) .
C42 Fe2 C49 166.9(3) .
C44 Fe2 C49 115.5(3) .
C41 Fe2 C48 156.1(2) .
C46 Fe2 C48 69.6(2) .
C50 Fe2 C48 69.0(3) .
C45 Fe2 C48 160.4(3) .
C47 Fe2 C48 40.6(2) .
C42 Fe2 C48 127.7(3) .
C44 Fe2 C48 131.2(2) .
C49 Fe2 C48 39.9(3) .
C41 Fe2 C43 70.2(2) .
C46 Fe2 C43 152.4(2) .
C50 Fe2 C43 163.7(2) .
C45 Fe2 C43 69.1(2) .
C47 Fe2 C43 125.2(2) .
C42 Fe2 C43 40.4(2) .
C44 Fe2 C43 39.8(2) .
C49 Fe2 C43 134.0(2) .
C48 Fe2 C43 117.3(3) .
C1 N1 C2 128.9(4) .
C1 N1 C12 115.8(4) .
C2 N1 C12 114.5(4) .
C1 N2 C7 127.1(4) .
C1 N2 C27 117.6(4) .
C7 N2 C27 114.8(4) .
C40 N3 C41 127.9(4) .
C40 N3 C56 117.0(12) .
C41 N3 C56 114.6(12) .
C40 N3 C56A 115.1(11) .
C41 N3 C56A 113.9(11) .
C56 N3 C56A 12(2) .
C40 N4 C46 127.1(5) .
C40 N4 C51 118.3(4) .
C46 N4 C51 113.1(4) .
C1 Rh1 C36 88.7(2) .
C1 Rh1 C37 90.9(2) .
C36 Rh1 C37 38.1(2) .
C1 Rh1 C32 158.9(2) .
C36 Rh1 C32 97.1(2) .
C37 Rh1 C32 81.7(2) .
C1 Rh1 C33 164.3(2) .
C36 Rh1 C33 81.2(2) .
C37 Rh1 C33 88.6(2) .
C32 Rh1 C33 36.0(2) .
C1 Rh1 Cl1 92.63(14) .
C36 Rh1 Cl1 156.74(16) .
C37 Rh1 Cl1 164.80(16) .
C32 Rh1 Cl1 89.91(18) .
C33 Rh1 Cl1 91.99(17) .
C40 Rh2 C76 88.5(2) .
C40 Rh2 C75 91.8(2) .
C76 Rh2 C75 38.0(2) .
C40 Rh2 C72 161.1(2) .
C76 Rh2 C72 97.0(2) .
C75 Rh2 C72 81.7(2) .
C40 Rh2 C71 162.3(2) .
C76 Rh2 C71 81.8(2) .
C75 Rh2 C71 89.6(2) .
C72 Rh2 C71 36.2(2) .
C40 Rh2 Cl2 91.67(15) .
C76 Rh2 Cl2 156.44(17) .
C75 Rh2 Cl2 165.26(17) .
C72 Rh2 Cl2 90.43(17) .
C71 Rh2 Cl2 91.42(17) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.358(7) .
C1 N2 1.366(7) .
C1 Rh1 2.068(5) .
C2 N1 1.420(7) .
C2 C6 1.443(7) .
C2 C3 1.449(8) .
C2 Fe1 1.968(6) .
C3 C4 1.428(8) .
C3 Fe1 2.031(6) .
C3 H3A 0.9500 .
C4 C5 1.420(8) .
C4 Fe1 2.069(6) .
C4 H4A 0.9500 .
C5 C6 1.415(8) .
C5 Fe1 2.062(6) .
C5 H5A 0.9500 .
C6 Fe1 2.017(6) .
C6 H6A 0.9500 .
C7 N2 1.417(7) .
C7 C8 1.430(8) .
C7 C11 1.451(8) .
C7 Fe1 1.971(5) .
C8 C9 1.422(9) .
C8 Fe1 2.028(5) .
C8 H8A 0.9500 .
C9 C10 1.419(9) .
C9 Fe1 2.045(7) .
C9 H9A 0.9500 .
C10 C11 1.419(8) .
C10 Fe1 2.050(6) .
C10 H10A 0.9500 .
C11 Fe1 2.017(6) .
C11 H11A 0.9500 .
C12 N1 1.502(7) .
C12 C13 1.515(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.415(8) .
C13 C26 1.423(8) .
C14 C19 1.428(8) .
C14 C15 1.440(9) .
C15 C16 1.363(9) .
C15 H15A 0.9500 .
C16 C17 1.410(10) .
C16 H16A 0.9500 .
C17 C18 1.360(10) .
C17 H17A 0.9500 .
C18 C19 1.428(8) .
C18 H18A 0.9500 .
C19 C20 1.399(9) .
C20 C21 1.399(9) .
C20 H20A 0.9500 .
C21 C22 1.429(9) .
C21 C26 1.444(8) .
C22 C23 1.354(9) .
C22 H22A 0.9500 .
C23 C24 1.420(9) .
C23 H23A 0.9500 .
C24 C25 1.364(9) .
C24 H24A 0.9500 .
C25 C26 1.427(8) .
C25 H25A 0.9500 .
C27 N2 1.481(7) .
C27 C28 1.549(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.537(8) .
C28 C31 1.548(8) .
C28 C30 1.548(8) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31C 0.9800 .
C31 H31B 0.9800 .
C32 C33 1.366(9) .
C32 C39 1.526(9) .
C32 Rh1 2.189(5) .
C32 H32A 0.9500 .
C33 C34 1.517(9) .
C33 Rh1 2.231(5) .
C33 H33A 0.9500 .
C34 C35 1.539(9) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.515(8) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.391(8) .
C36 Rh1 2.113(5) .
C36 H36 0.9500 .
C37 C38 1.513(8) .
C37 Rh1 2.148(5) .
C37 H37 0.9500 .
C38 C39 1.530(9) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 N4 1.352(7) .
C40 N3 1.373(7) .
C40 Rh2 2.075(5) .
C41 N3 1.433(7) .
C41 C45 1.438(8) .
C41 C42 1.444(8) .
C41 Fe2 1.960(5) .
C42 C43 1.417(8) .
C42 Fe2 2.032(5) .
C42 H42 0.9500 .
C43 C44 1.404(8) .
C43 Fe2 2.067(6) .
C43 H43 0.9500 .
C44 C45 1.438(8) .
C44 Fe2 2.053(6) .
C44 H44 0.9500 .
C45 Fe2 2.026(6) .
C45 H45 0.9500 .
C46 C47 1.419(8) .
C46 N4 1.438(7) .
C46 C50 1.449(8) .
C46 Fe2 1.968(6) .
C47 C48 1.420(9) .
C47 Fe2 2.031(6) .
C47 H47 0.9500 .
C48 C49 1.404(10) .
C48 Fe2 2.060(6) .
C48 H48 0.9500 .
C49 C50 1.422(9) .
C49 Fe2 2.054(6) .
C49 H49 0.9500 .
C50 Fe2 2.014(6) .
C50 H50 0.9500 .
C51 N4 1.493(7) .
C51 C52 1.535(8) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.526(9) .
C52 C55 1.537(9) .
C52 C54 1.539(9) .
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 N3 1.504(16) .
C56 C57 1.518(17) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C56A N3 1.504(14) .
C56A C57A 1.525(18) .
C56A H56C 0.9900 .
C56A H56D 0.9900 .
C57 C70 1.40(4) .
C57 C58 1.43(3) .
C57A C70A 1.44(4) .
C57A C58A 1.45(3) .
C58 C59 1.39(2) .
C58 C63 1.46(3) .
C58A C59A 1.398(19) .
C58A C63A 1.52(3) .
C59 C60 1.33(2) .
C59 H59 0.9500 .
C59A C60A 1.42(3) .
C59A H59A 0.9500 .
C60 C61 1.43(2) .
C60 H60 0.9500 .
C60A C61A 1.34(3) .
C60A H60A 0.9500 .
C61 C62 1.37(2) .
C61 H61 0.9500 .
C61A C62A 1.39(2) .
C61A H61A 0.9500 .
C62 C63 1.43(3) .
C62 H62 0.9500 .
C62A C63A 1.42(2) .
C62A H62A 0.9500 .
C63 C64 1.38(2) .
C63A C64A 1.38(3) .
C64 C65 1.39(3) .
C64 H64 0.9500 .
C64A C65A 1.41(3) .
C64A H64A 0.9500 .
C65 C66 1.39(3) .
C65 C70 1.42(4) .
C65A C66A 1.42(4) .
C65A C70A 1.43(4) .
C66 C67 1.37(3) .
C66 H66 0.9500 .
C66A C67A 1.40(3) .
C66A H66A 0.9500 .
C67 C68 1.40(4) .
C67 H67 0.9500 .
C67A C68A 1.45(2) .
C67A H67A 0.9500 .
C68 C69 1.32(3) .
C68 H68 0.9500 .
C68A C69A 1.39(3) .
C68A H68A 0.9500 .
C69 C70 1.47(2) .
C69 H69 0.9500 .
C69A C70A 1.43(3) .
C69A H69A 0.9500 .
C71 C72 1.379(9) .
C71 C78 1.534(9) .
C71 Rh2 2.225(5) .
C71 H71 0.9500 .
C72 C73 1.513(9) .
C72 Rh2 2.209(5) .
C72 H72 0.9500 .
C73 C74 1.551(10) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.531(9) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.384(8) .
C75 Rh2 2.140(6) .
C75 H75A 0.9500 .
C76 C77 1.530(7) .
C76 Rh2 2.107(5) .
C76 H76A 0.9500 .
C77 C78 1.537(8) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78B 0.9900 .
C78 H78A 0.9900 .
C79 Cl3 1.692(18) .
C79 Cl4 1.769(19) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
Cl1 Rh1 2.3920(14) .
Cl2 Rh2 2.3961(15) .
Cl3 Cl4 0.967(6) 2_656
Cl4 Cl3 0.967(6) 2_656
