#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/18/2011868.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011868
loop_
_publ_author_name
'Jameson, Geoffrey B.'
'Collman, James P.'
'Boulatov, Roman'
_publ_section_title
;Superimposed saddle and ruffled distortions of the porphyrin in
 iodo(pyridine-N)(5,10,15,20-tetraphenylporphyrinato-κ⁴N)rhodium(III)
 toluene solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              406
_journal_page_last               408
_journal_paper_doi               10.1107/S0108270101001536
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Rh (C44 H28 N4) (C5 H5 N) I] , C7 H8'
_chemical_formula_moiety         'C49 H33 I N5 Rh , C7 H8'
_chemical_formula_sum            'C56 H41 I N5 Rh'
_chemical_formula_weight         1013.75
_chemical_name_systematic
;
iodo(pyridine-N)(5,10,15,20-tetraphenylporphyrinato-κ⁴N)rhodium(III)
toluene solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.5600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3463(3)
_cell_length_b                   23.46000(10)
_cell_length_c                   14.5584(3)
_cell_measurement_reflns_used    5069
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      1.43
_cell_volume                     4481.09(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        'SAINT (Siemens, 1995b)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measured_fraction_theta_full .990
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .099
_diffrn_reflns_av_sigmaI/netI    .115
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20724
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  .97
_exptl_absorpt_correction_T_min  .82
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'[SADABS (Sheldrick, 1996) and XPREP in SHELXTL (Siemens, 1995)]'
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .07
_refine_diff_density_max         .64
_refine_diff_density_min         -.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7556
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          .134
_refine_ls_R_factor_gt           .070
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0107P)²+27.4982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .126
_reflns_number_gt                4849
_reflns_number_total             7556
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg1606.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4481.1(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011868
_cod_database_fobs_code          2011868
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
I1 .60874(4) .13635(2) .74910(4) .02776(16) Uani d . 1 . . I
Rh .67295(5) .20420(3) .89186(4) .02008(17) Uani d . 1 . . Rh
N1 .5840(5) .2695(3) .8317(4) .0223(16) Uani d U 1 . . N
N2 .7865(5) .2289(3) .8247(4) .0233(16) Uani d U 1 . . N
N3 .7622(4) .1402(3) .9534(4) .0208(15) Uani d U 1 . . N
N4 .5591(5) .1790(3) .9582(4) .0216(16) Uani d U 1 . . N
N5 .7321(5) .2578(3) 1.0045(5) .0259(17) Uani d U 1 . . N
C1 .4856(6) .2814(3) .8432(6) .024(2) Uani d U 1 . . C
C2 .4547(6) .3351(3) .7965(6) .032(2) Uani d U 1 . . C
H2A .3911 .3523 .7906 .039 Uiso calc R 1 . . H
C3 .5366(6) .3554(4) .7630(6) .034(2) Uani d U 1 . . C
H3 .5402 .3899 .7325 .040 Uiso calc R 1 . . H
C4 .6157(6) .3140(3) .7833(5) .0195(19) Uani d U 1 . . C
C5 .7121(6) .3188(3) .7557(6) .025(2) Uani d U 1 . . C
C6 .7865(6) .2763(3) .7711(5) .0214(19) Uani d U 1 . . C
C7 .8734(6) .2749(4) .7256(6) .029(2) Uani d U 1 . . C
H7 .8923 .3027 .6867 .035 Uiso calc R 1 . . H
C8 .9230(6) .2244(4) .7508(6) .030(2) Uani d U 1 . . C
H8 .9801 .2107 .7297 .036 Uiso calc R 1 . . H
C9 .8699(6) .1965(3) .8161(5) .0238(19) Uani d U 1 . . C
C10 .9012(6) .1474(3) .8631(5) .0225(19) Uani d U 1 . . C
C11 .8558(6) .1236(3) .9329(5) .0221(19) Uani d U 1 . . C
C12 .8963(6) .0791(3) .9968(5) .025(2) Uani d U 1 . . C
H12 .9586 .0608 .9991 .030 Uiso calc R 1 . . H
C13 .8277(6) .0683(3) 1.0534(6) .026(2) Uani d U 1 . . C
H13 .8345 .0417 1.1016 .031 Uiso calc R 1 . . H
C14 .7429(6) .1057(3) 1.0243(5) .0194(18) Uani d U 1 . . C
C15 .6502(6) .1019(3) 1.0550(5) .0202(19) Uani d U 1 . . C
C16 .5646(6) .1348(4) 1.0211(5) .0242(19) Uani d U 1 . . C
C17 .4652(6) .1274(3) 1.0464(5) .025(2) Uani d U 1 . . C
H17 .4479 .1003 1.0875 .030 Uiso calc R 1 . . H
C18 .4024(7) .1668(4) .9994(6) .031(2) Uani d U 1 . . C
H18 .3336 .1715 1.0014 .038 Uiso calc R 1 . . H
C19 .4613(6) .2005(3) .9450(6) .025(2) Uani d U 1 . . C
C20 .4264(6) .2488(3) .8922(6) .026(2) Uani d U 1 . . C
C21 .7351(6) .3723(4) .7090(6) .026(2) Uani d U 1 . . C
C22 .6854(6) .3869(3) .6202(6) .027(2) Uani d U 1 . . C
H22 .6373 .3625 .5866 .033 Uiso calc R 1 . . H
C23 .7083(7) .4393(4) .5811(6) .034(2) Uani d U 1 . . C
H23 .6751 .4495 .5215 .040 Uiso calc R 1 . . H
C24 .7797(6) .4753(4) .6309(6) .031(2) Uani d U 1 . . C
H24 .7937 .5101 .6054 .037 Uiso calc R 1 . . H
C25 .8298(6) .4602(4) .7170(6) .037(2) Uani d U 1 . . C
H25 .8788 .4844 .7497 .044 Uiso calc R 1 . . H
C26 .8088(6) .4089(4) .7569(6) .035(2) Uani d U 1 . . C
H26 .8440 .3989 .8159 .042 Uiso calc R 1 . . H
C31 .9898(6) .1154(3) .8383(6) .024(2) Uani d U 1 . . C
C32 1.0892(6) .1363(4) .8568(6) .032(2) Uani d U 1 . . C
H32 1.1032 .1707 .8882 .039 Uiso calc R 1 . . H
C33 1.1674(7) .1058(4) .8287(6) .035(2) Uani d U 1 . . C
H33 1.2335 .1200 .8411 .042 Uiso calc R 1 . . H
C34 1.1475(7) .0546(4) .7825(6) .038(2) Uani d U 1 . . C
H34 1.2000 .0345 .7632 .045 Uiso calc R 1 . . H
C35 1.0496(7) .0335(4) .7651(6) .044(3) Uani d U 1 . . C
H35 1.0359 -.0009 .7334 .053 Uiso calc R 1 . . H
C36 .9712(7) .0631(4) .7946(6) .035(2) Uani d U 1 . . C
H36 .9059 .0477 .7849 .042 Uiso calc R 1 . . H
C41 .6389(6) .0590(3) 1.1278(5) .0210(19) Uani d U 1 . . C
C42 .6034(6) .0044(3) 1.1022(6) .024(2) Uani d U 1 . . C
H42 .5933 -.0066 1.0399 .029 Uiso calc R 1 . . H
C43 .5828(6) -.0339(4) 1.1698(6) .028(2) Uani d U 1 . . C
H43 .5580 -.0701 1.1519 .034 Uiso calc R 1 . . H
C44 .5987(6) -.0188(4) 1.2621(6) .031(2) Uani d U 1 . . C
H44 .5841 -.0442 1.3069 .038 Uiso calc R 1 . . H
C45 .6363(7) .0340(4) 1.2875(6) .038(2) Uani d U 1 . . C
H45 .6482 .0445 1.3502 .046 Uiso calc R 1 . . H
C46 .6570(7) .0725(4) 1.2208(6) .033(2) Uani d U 1 . . C
H46 .6838 .1081 1.2398 .040 Uiso calc R 1 . . H
C51 .3211(7) .2694(4) .8976(7) .035(2) Uani d U 1 . . C
C52 .2472(6) .2736(4) .8176(7) .035(2) Uani d U 1 . . C
H52 .2626 .2633 .7601 .041 Uiso calc R 1 . . H
C53 .1495(8) .2932(4) .8229(8) .053(3) Uani d U 1 . . C
H53 .1011 .2972 .7685 .063 Uiso calc R 1 . . H
C54 .1251(8) .3062(4) .9054(9) .058(3) Uani d U 1 . . C
H54 .0590 .3177 .9079 .070 Uiso calc R 1 . . H
C55 .1951(9) .3029(5) .9855(9) .067(3) Uani d U 1 . . C
H55 .1773 .3127 1.0423 .080 Uiso calc R 1 . . H
C56 .2962(7) .2844(4) .9821(7) .047(3) Uani d U 1 . . C
H56 .3450 .2825 1.0366 .056 Uiso calc R 1 . . H
C61 .6734(7) .2933(4) 1.0406(6) .040(2) Uani d U 1 . . C
H61 .6039 .2936 1.0164 .048 Uiso calc R 1 . . H
C62 .7103(8) .3296(5) 1.1120(7) .054(3) Uani d U 1 . . C
H62 .6667 .3546 1.1349 .065 Uiso calc R 1 . . H
C63 .8133(9) .3289(4) 1.1500(7) .054(3) Uani d U 1 . . C
H63 .8407 .3531 1.1988 .065 Uiso calc R 1 . . H
C64 .8739(8) .2907(4) 1.1126(7) .050(3) Uani d U 1 . . C
H64 .9432 .2884 1.1369 .060 Uiso calc R 1 . . H
C65 .8320(7) .2565(4) 1.0400(6) .038(2) Uani d U 1 . . C
H65 .8737 .2316 1.0146 .045 Uiso calc R 1 . . H
C71 .525(3) .5703(16) .985(3) .26(3) Uiso d PD .50 A 1 C
H71C .4997 .6067 1.0010 .392 Uiso calc PR .50 A 1 H
H71B .5278 .5694 .9201 .392 Uiso calc PR .50 A 1 H
H71A .5918 .5642 1.0214 .392 Uiso calc PR .50 A 1 H
C72 .4554(17) .5246(12) 1.0070(18) .126(13) Uiso d PD .50 . 1 C
C73 .473(2) .4700(13) .983(2) .161(11) Uiso d PD .50 B 1 C
H73 .5270 .4614 .9536 .193 Uiso calc PR .50 B 1 H
C74 .410(2) .4290(13) 1.002(2) .181(13) Uiso d PD .50 B 1 C
H74 .4218 .3916 .9860 .217 Uiso calc PR .50 B 1 H
C75 .332(2) .4410(14) 1.0445(16) .199(19) Uiso d PD .50 B 1 C
H75 .2892 .4119 1.0574 .238 Uiso calc PR .50 B 1 H
C76 .315(2) .4946(15) 1.0681(17) .181(13) Uiso d PD .50 B 1 C
H76 .2605 .5033 1.0975 .217 Uiso calc PR .50 B 1 H
C77 .378(2) .5360(12) 1.0486(16) .161(11) Uiso d PD .50 B 1 C
H77 .3663 .5734 1.0648 .193 Uiso calc PR .50 B 1 H
C81 -.244(2) .4565(13) .9597(16) .173(17) Uiso d PD .50 C 2 C
H81A -.2892 .4873 .9385 .260 Uiso calc PR .50 C 2 H
H81B -.2591 .4413 1.0167 .260 Uiso calc PR .50 C 2 H
H81C -.2514 .4271 .9130 .260 Uiso calc PR .50 C 2 H
C82 -.1374(15) .4775(10) .9765(11) .116(11) Uiso d PD .50 . 2 C
C83 -.0604(17) .4406(9) 1.0062(14) .102(10) Uiso d PD .50 D 2 C
H83 -.0739 .4024 1.0160 .122 Uiso calc PR .50 D 2 H
C84 .0368(17) .4602(14) 1.0215(19) .129(7) Uiso d PD .50 D 2 C
H84 .0905 .4353 1.0419 .154 Uiso calc PR .50 D 2 H
C85 .0557(16) .5151(13) 1.007(2) .122(12) Uiso d PD .50 D 2 C
H85 .1226 .5282 1.0181 .147 Uiso calc PR .50 D 2 H
C86 -.022(2) .5518(12) .9776(18) .129(7) Uiso d PD .50 D 2 C
H86 -.0085 .5900 .9678 .154 Uiso calc PR .50 D 2 H
C87 -.1189(16) .5322(9) .9623(13) .100(10) Uiso d PD .50 D 2 C
H87 -.1727 .5570 .9418 .120 Uiso calc PR .50 D 2 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 .9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -.4742 1.8119 '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_publ_flag
N3 Rh N2 89.7(2) y
N3 Rh N4 90.2(2) y
N2 Rh N4 179.5(3) y
N3 Rh N1 179.1(3) y
N2 Rh N1 90.3(3) y
N4 Rh N1 89.8(2) y
N3 Rh N5 89.5(3) y
N2 Rh N5 89.9(3) y
N4 Rh N5 90.6(2) y
N1 Rh N5 89.5(3) y
N3 Rh I1 88.89(18) y
N2 Rh I1 87.50(18) y
N4 Rh I1 92.04(18) y
N1 Rh I1 92.02(18) y
N5 Rh I1 176.97(19) y
C4 N1 C1 107.3(6) ?
C4 N1 Rh 125.8(5) ?
C1 N1 Rh 126.3(5) ?
C6 N2 C9 108.4(7) ?
C6 N2 Rh 126.0(5) ?
C9 N2 Rh 125.1(5) ?
C14 N3 C11 107.3(6) ?
C14 N3 Rh 126.5(5) ?
C11 N3 Rh 126.2(5) ?
C16 N4 C19 107.6(6) ?
C16 N4 Rh 125.6(5) ?
C19 N4 Rh 126.7(5) ?
C61 N5 C65 118.9(8) ?
C61 N5 Rh 121.6(6) ?
C65 N5 Rh 119.5(6) ?
N1 C1 C20 126.5(7) ?
N1 C1 C2 108.3(7) ?
C20 C1 C2 125.3(7) ?
C3 C2 C1 107.0(8) ?
C3 C2 H2A 126.5 ?
C1 C2 H2A 126.5 ?
C2 C3 C4 107.6(7) ?
C2 C3 H3 126.2 ?
C4 C3 H3 126.2 ?
N1 C4 C5 125.9(7) ?
N1 C4 C3 109.8(7) ?
C5 C4 C3 124.4(7) ?
C6 C5 C4 123.6(7) ?
C6 C5 C21 118.5(7) ?
C4 C5 C21 117.9(7) ?
N2 C6 C5 127.0(7) ?
N2 C6 C7 109.3(7) ?
C5 C6 C7 123.6(7) ?
C8 C7 C6 106.7(7) ?
C8 C7 H7 126.7 ?
C6 C7 H7 126.7 ?
C7 C8 C9 107.2(7) ?
C7 C8 H8 126.4 ?
C9 C8 H8 126.4 ?
C10 C9 N2 126.9(7) ?
C10 C9 C8 124.8(7) ?
N2 C9 C8 108.3(7) ?
C9 C10 C11 124.7(7) ?
C9 C10 C31 119.0(7) ?
C11 C10 C31 116.3(7) ?
C10 C11 N3 125.0(7) ?
C10 C11 C12 127.0(7) ?
N3 C11 C12 108.0(7) ?
C13 C12 C11 108.2(7) ?
C13 C12 H12 125.9 ?
C11 C12 H12 125.9 ?
C12 C13 C14 106.7(7) ?
C12 C13 H13 126.6 ?
C14 C13 H13 126.6 ?
N3 C14 C15 125.4(7) ?
N3 C14 C13 109.7(7) ?
C15 C14 C13 124.4(7) ?
C16 C15 C14 124.8(7) ?
C16 C15 C41 116.3(7) ?
C14 C15 C41 118.9(7) ?
N4 C16 C15 126.4(7) ?
N4 C16 C17 108.6(7) ?
C15 C16 C17 125.0(7) ?
C18 C17 C16 107.5(7) ?
C18 C17 H17 126.2 ?
C16 C17 H17 126.2 ?
C17 C18 C19 107.6(7) ?
C17 C18 H18 126.2 ?
C19 C18 H18 126.2 ?
N4 C19 C20 125.8(7) ?
N4 C19 C18 108.6(7) ?
C20 C19 C18 125.6(7) ?
C1 C20 C19 124.3(7) ?
C1 C20 C51 118.5(7) ?
C19 C20 C51 116.9(7) ?
C22 C21 C26 119.2(8) ?
C22 C21 C5 122.2(8) ?
C26 C21 C5 118.5(7) ?
C21 C22 C23 119.4(8) ?
C21 C22 H22 120.3 ?
C23 C22 H22 120.3 ?
C24 C23 C22 120.2(8) ?
C24 C23 H23 119.9 ?
C22 C23 H23 119.9 ?
C25 C24 C23 120.1(8) ?
C25 C24 H24 119.9 ?
C23 C24 H24 119.9 ?
C24 C25 C26 120.8(8) ?
C24 C25 H25 119.6 ?
C26 C25 H25 119.6 ?
C25 C26 C21 120.2(8) ?
C25 C26 H26 119.9 ?
C21 C26 H26 119.9 ?
C36 C31 C32 119.0(8) ?
C36 C31 C10 118.2(7) ?
C32 C31 C10 122.8(8) ?
C33 C32 C31 120.2(8) ?
C33 C32 H32 119.9 ?
C31 C32 H32 119.9 ?
C34 C33 C32 120.4(9) ?
C34 C33 H33 119.8 ?
C32 C33 H33 119.8 ?
C35 C34 C33 119.6(9) ?
C35 C34 H34 120.2 ?
C33 C34 H34 120.2 ?
C34 C35 C36 120.5(9) ?
C34 C35 H35 119.7 ?
C36 C35 H35 119.7 ?
C31 C36 C35 120.2(9) ?
C31 C36 H36 119.9 ?
C35 C36 H36 119.9 ?
C46 C41 C42 117.8(7) ?
C46 C41 C15 121.6(7) ?
C42 C41 C15 120.5(7) ?
C41 C42 C43 120.4(8) ?
C41 C42 H42 119.8 ?
C43 C42 H42 119.8 ?
C44 C43 C42 120.6(8) ?
C44 C43 H43 119.7 ?
C42 C43 H43 119.7 ?
C45 C44 C43 119.1(8) ?
C45 C44 H44 120.5 ?
C43 C44 H44 120.5 ?
C44 C45 C46 120.8(9) ?
C44 C45 H45 119.6 ?
C46 C45 H45 119.6 ?
C41 C46 C45 121.3(8) ?
C41 C46 H46 119.3 ?
C45 C46 H46 119.3 ?
C56 C51 C52 118.8(9) ?
C56 C51 C20 120.7(9) ?
C52 C51 C20 120.5(8) ?
C51 C52 C53 120.3(9) ?
C51 C52 H52 119.8 ?
C53 C52 H52 119.8 ?
C54 C53 C52 120.5(10) ?
C54 C53 H53 119.7 ?
C52 C53 H53 119.7 ?
C53 C54 C55 121.2(10) ?
C53 C54 H54 119.4 ?
C55 C54 H54 119.4 ?
C54 C55 C56 119.5(11) ?
C54 C55 H55 120.2 ?
C56 C55 H55 120.2 ?
C51 C56 C55 119.6(10) ?
C51 C56 H56 120.2 ?
C55 C56 H56 120.2 ?
N5 C61 C62 122.7(9) ?
N5 C61 H61 118.7 ?
C62 C61 H61 118.7 ?
C61 C62 C63 119.4(10) ?
C61 C62 H62 120.3 ?
C63 C62 H62 120.3 ?
C64 C63 C62 117.3(9) ?
C64 C63 H63 121.3 ?
C62 C63 H63 121.3 ?
C65 C64 C63 120.0(10) ?
C65 C64 H64 120.0 ?
C63 C64 H64 120.0 ?
N5 C65 C64 121.6(9) ?
N5 C65 H65 119.2 ?
C64 C65 H65 119.2 ?
C72 C71 H71C 109.5 ?
C72 C71 H71B 109.5 ?
H71C C71 H71B 109.5 ?
C72 C71 H71A 109.5 ?
H71C C71 H71A 109.5 ?
H71B C71 H71A 109.5 ?
C77 C72 C73 119.5(15) ?
C77 C72 C71 121.6(14) ?
C73 C72 C71 118.9(14) ?
C74 C73 C72 119.0(15) ?
C74 C73 H73 120.5 ?
C72 C73 H73 120.5 ?
C73 C74 C75 121.0(15) ?
C73 C74 H74 119.5 ?
C75 C74 H74 119.5 ?
C76 C75 C74 120.0(15) ?
C76 C75 H75 120.0 ?
C74 C75 H75 120.0 ?
C75 C76 C77 118.9(15) ?
C75 C76 H76 120.6 ?
C77 C76 H76 120.6 ?
C72 C77 C76 121.5(15) ?
C72 C77 H77 119.2 ?
C76 C77 H77 119.2 ?
C82 C81 H81A 109.5 ?
C82 C81 H81B 109.5 ?
H81A C81 H81B 109.5 ?
C82 C81 H81C 109.5 ?
H81A C81 H81C 109.5 ?
H81B C81 H81C 109.5 ?
C87 C82 C83 121.1(14) ?
C87 C82 C81 119.7(14) ?
C83 C82 C81 119.2(14) ?
C82 C83 C84 118.8(15) ?
C82 C83 H83 120.6 ?
C84 C83 H83 120.6 ?
C85 C84 C83 120.3(15) ?
C85 C84 H84 119.8 ?
C83 C84 H84 119.8 ?
C84 C85 C86 120.5(15) ?
C84 C85 H85 119.8 ?
C86 C85 H85 119.8 ?
C85 C86 C87 119.3(15) ?
C85 C86 H86 120.4 ?
C87 C86 H86 120.4 ?
C82 C87 C86 120.0(15) ?
C82 C87 H87 120.0 ?
C86 C87 H87 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Rh . 2.6335(9) y
Rh N3 . 2.022(6) y
Rh N2 . 2.032(6) y
Rh N4 . 2.032(6) y
Rh N1 . 2.035(6) y
Rh N5 . 2.102(7) y
N1 C4 . 1.371(9) ?
N1 C1 . 1.382(9) ?
N2 C6 . 1.359(9) ?
N2 C9 . 1.373(9) ?
N3 C14 . 1.371(9) ?
N3 C11 . 1.392(9) ?
N4 C16 . 1.375(9) ?
N4 C19 . 1.380(10) ?
N5 C61 . 1.317(10) ?
N5 C65 . 1.339(10) ?
C1 C20 . 1.388(10) ?
C1 C2 . 1.454(11) ?
C2 C3 . 1.361(11) ?
C2 H2A . .9300 ?
C3 C4 . 1.424(11) ?
C3 H3 . .9300 ?
C4 C5 . 1.421(10) ?
C5 C6 . 1.395(10) ?
C5 C21 . 1.485(11) ?
C6 C7 . 1.437(11) ?
C7 C8 . 1.375(11) ?
C7 H7 . .9300 ?
C8 C9 . 1.442(11) ?
C8 H8 . .9300 ?
C9 C10 . 1.365(10) ?
C10 C11 . 1.392(10) ?
C10 C31 . 1.499(11) ?
C11 C12 . 1.438(10) ?
C12 C13 . 1.364(10) ?
C12 H12 . .9300 ?
C13 C14 . 1.434(10) ?
C13 H13 . .9300 ?
C14 C15 . 1.393(10) ?
C15 C16 . 1.392(10) ?
C15 C41 . 1.490(10) ?
C16 C17 . 1.451(10) ?
C17 C18 . 1.347(11) ?
C17 H17 . .9300 ?
C18 C19 . 1.449(11) ?
C18 H18 . .9300 ?
C19 C20 . 1.401(11) ?
C20 C51 . 1.501(11) ?
C21 C22 . 1.385(11) ?
C21 C26 . 1.393(11) ?
C22 C23 . 1.411(11) ?
C22 H22 . .9300 ?
C23 C24 . 1.377(12) ?
C23 H23 . .9300 ?
C24 C25 . 1.355(11) ?
C24 H24 . .9300 ?
C25 C26 . 1.387(11) ?
C25 H25 . .9300 ?
C26 H26 . .9300 ?
C31 C36 . 1.384(11) ?
C31 C32 . 1.394(11) ?
C32 C33 . 1.387(11) ?
C32 H32 . .9300 ?
C33 C34 . 1.378(12) ?
C33 H33 . .9300 ?
C34 C35 . 1.377(12) ?
C34 H34 . .9300 ?
C35 C36 . 1.387(11) ?
C35 H35 . .9300 ?
C36 H36 . .9300 ?
C41 C46 . 1.369(11) ?
C41 C42 . 1.392(11) ?
C42 C43 . 1.397(10) ?
C42 H42 . .9300 ?
C43 C44 . 1.369(11) ?
C43 H43 . .9300 ?
C44 C45 . 1.362(12) ?
C44 H44 . .9300 ?
C45 C46 . 1.390(11) ?
C45 H45 . .9300 ?
C46 H46 . .9300 ?
C51 C56 . 1.377(12) ?
C51 C52 . 1.386(12) ?
C52 C53 . 1.397(12) ?
C52 H52 . .9300 ?
C53 C54 . 1.336(13) ?
C53 H53 . .9300 ?
C54 C55 . 1.357(14) ?
C54 H54 . .9300 ?
C55 C56 . 1.427(13) ?
C55 H55 . .9300 ?
C56 H56 . .9300 ?
C61 C62 . 1.365(12) ?
C61 H61 . .9300 ?
C62 C63 . 1.385(14) ?
C62 H62 . .9300 ?
C63 C64 . 1.384(13) ?
C63 H63 . .9300 ?
C64 C65 . 1.363(12) ?
C64 H64 . .9300 ?
C65 H65 . .9300 ?
C71 C72 . 1.487(19) ?
C71 H71C . .9600 ?
C71 H71B . .9600 ?
C71 H71A . .9600 ?
C72 C77 . 1.318(17) ?
C72 C73 . 1.359(17) ?
C73 C74 . 1.333(18) ?
C73 H73 . .9300 ?
C74 C75 . 1.340(18) ?
C74 H74 . .9300 ?
C75 C76 . 1.333(18) ?
C75 H75 . .9300 ?
C76 C77 . 1.348(18) ?
C76 H76 . .9300 ?
C77 H77 . .9300 ?
C81 C82 . 1.479(18) ?
C81 H81A . .9600 ?
C81 H81B . .9600 ?
C81 H81C . .9600 ?
C82 C87 . 1.330(17) ?
C82 C83 . 1.353(18) ?
C83 C84 . 1.356(18) ?
C83 H83 . .9300 ?
C84 C85 . 1.336(17) ?
C84 H84 . .9300 ?
C85 C86 . 1.355(18) ?
C85 H85 . .9300 ?
C86 C87 . 1.355(18) ?
C86 H86 . .9300 ?
C87 H87 . .9300 ?
