#------------------------------------------------------------------------------
#$Date: 2019-12-16 12:03:24 +0200 (Mon, 16 Dec 2019) $
#$Revision: 245212 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/65/1556592.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_1556592
loop_
_publ_author_name
'Grotjahn, D.B.'
'Martin, J.K.'
'Tom, T.N.'
'Rheingold, A.L.'
_publ_section_title
;
 Cationic Protic Imidazolylidene NHC Complexes of Cp*IrCl+ and Cp*RhCl+
 with a Pyridyl Tether Formed at Ambient Temperature
;
_journal_name_full               Inorganics
_journal_page_first              27
_journal_paper_doi               10.3390/inorganics6010027
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C29 H44 Cl F6 N3 O1.5 P Rh'
_chemical_formula_weight         742.00
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.1218(10)
_cell_length_b                   19.2680(15)
_cell_length_c                   28.333(2)
_cell_measurement_reflns_used    530
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.40
_cell_measurement_theta_min      2.40
_cell_volume                     6617.5(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'double curved silicon crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            41094
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.8832
_exptl_absorpt_correction_T_min  0.8264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.136
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5840
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0744P)²+13.9642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                4495
_reflns_number_total             5840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            9bRh_Fig3_GROT319.cif
_cod_data_source_block           grot319
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6617.6(9)
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C29 H44 Cl F6 N3 O1.50 P Rh'
_cod_database_code               1556592
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
Rh1 Rh 0.04028(3) 0.242505(16) 0.639158(12) 0.02612(14) Uani 1 1 d . . .
Cl1 Cl 0.14264(11) 0.23739(6) 0.71186(4) 0.0393(3) Uani 1 1 d . . .
N1 N 0.1625(3) 0.31026(19) 0.61279(14) 0.0342(9) Uani 1 1 d . . .
N2 N -0.0351(3) 0.38880(19) 0.63591(12) 0.0299(8) Uani 1 1 d . . .
N3 N -0.0993(3) 0.34373(19) 0.69878(14) 0.0298(9) Uani 1 1 d . . .
C1 C 0.0696(4) 0.1387(2) 0.60934(18) 0.0372(11) Uani 1 1 d . . .
C2 C -0.0098(4) 0.1347(2) 0.64611(17) 0.0371(11) Uani 1 1 d . . .
C3 C -0.1028(4) 0.1764(2) 0.63380(16) 0.0345(11) Uani 1 1 d . . .
C4 C -0.0793(4) 0.2063(2) 0.58859(16) 0.0345(11) Uani 1 1 d . . .
C5 C 0.0274(4) 0.1825(2) 0.57412(16) 0.0384(12) Uani 1 1 d . . .
C6 C 0.1762(5) 0.0989(3) 0.6085(3) 0.0639(17) Uani 1 1 d . . .
H6B H 0.1618 0.0508 0.5990 0.096 Uiso 1 1 calc R . .
H6C H 0.2094 0.0995 0.6400 0.096 Uiso 1 1 calc R . .
H6A H 0.2269 0.1205 0.5859 0.096 Uiso 1 1 calc R . .
C7 C 0.0022(6) 0.0923(3) 0.6892(2) 0.0597(17) Uani 1 1 d . . .
H7A H -0.0108 0.0434 0.6815 0.090 Uiso 1 1 calc R . .
H7C H -0.0516 0.1075 0.7128 0.090 Uiso 1 1 calc R . .
H7B H 0.0770 0.0978 0.7018 0.090 Uiso 1 1 calc R . .
C8 C -0.2082(4) 0.1840(3) 0.6602(2) 0.0536(15) Uani 1 1 d . . .
H8B H -0.2396 0.2300 0.6541 0.080 Uiso 1 1 calc R . .
H8C H -0.1942 0.1789 0.6941 0.080 Uiso 1 1 calc R . .
H8A H -0.2603 0.1482 0.6499 0.080 Uiso 1 1 calc R . .
C9 C -0.1603(5) 0.2467(3) 0.5595(2) 0.0585(16) Uani 1 1 d . . .
H9A H -0.1210 0.2718 0.5345 0.088 Uiso 1 1 calc R . .
H9C H -0.1992 0.2799 0.5797 0.088 Uiso 1 1 calc R . .
H9B H -0.2137 0.2148 0.5452 0.088 Uiso 1 1 calc R . .
C10 C 0.0822(6) 0.2002(3) 0.52839(19) 0.0629(17) Uani 1 1 d . . .
H10A H 0.0694 0.1629 0.5056 0.094 Uiso 1 1 calc R . .
H10C H 0.1617 0.2058 0.5335 0.094 Uiso 1 1 calc R . .
H10B H 0.0514 0.2437 0.5161 0.094 Uiso 1 1 calc R . .
C11 C 0.2677(4) 0.2880(3) 0.61345(19) 0.0442(12) Uani 1 1 d . . .
H11 H 0.2841 0.2448 0.6280 0.053 Uiso 1 1 calc R . .
C12 C 0.3519(5) 0.3256(3) 0.5939(2) 0.0600(16) Uani 1 1 d . . .
H12 H 0.4255 0.3085 0.5946 0.072 Uiso 1 1 calc R . .
C13 C 0.3284(5) 0.3885(3) 0.5733(2) 0.0638(17) Uani 1 1 d . . .
H13 H 0.3855 0.4150 0.5592 0.077 Uiso 1 1 calc R . .
C14 C 0.2222(5) 0.4126(3) 0.57335(19) 0.0494(13) Uani 1 1 d . . .
H14 H 0.2052 0.4566 0.5600 0.059 Uiso 1 1 calc R . .
C15 C 0.1402(4) 0.3722(2) 0.59298(16) 0.0363(11) Uani 1 1 d . . .
C16 C 0.0220(4) 0.3956(2) 0.59084(16) 0.0368(11) Uani 1 1 d . . .
H16B H 0.0197 0.4447 0.5807 0.044 Uiso 1 1 calc R . .
H16A H -0.0174 0.3678 0.5668 0.044 Uiso 1 1 calc R . .
C17 C -0.0372(4) 0.3296(2) 0.66102(15) 0.0278(10) Uani 1 1 d . . .
C18 C -0.0962(4) 0.4401(2) 0.65830(16) 0.0348(11) Uani 1 1 d . . .
H18 H -0.1069 0.4862 0.6475 0.042 Uiso 1 1 calc R . .
C19 C -0.1376(4) 0.4123(2) 0.69821(17) 0.0353(11) Uani 1 1 d . . .
C20 C -0.2139(4) 0.4413(3) 0.73499(17) 0.0424(12) Uani 1 1 d . . .
C21 C -0.2340(6) 0.5177(3) 0.7231(2) 0.0631(18) Uani 1 1 d . . .
H21B H -0.1636 0.5427 0.7233 0.095 Uiso 1 1 calc R . .
H21C H -0.2837 0.5381 0.7466 0.095 Uiso 1 1 calc R . .
H21A H -0.2676 0.5213 0.6917 0.095 Uiso 1 1 calc R . .
C22 C -0.3214(5) 0.4011(4) 0.7341(2) 0.074(2) Uani 1 1 d . . .
H22A H -0.3512 0.4010 0.7019 0.111 Uiso 1 1 calc R . .
H22C H -0.3745 0.4231 0.7555 0.111 Uiso 1 1 calc R . .
H22B H -0.3080 0.3532 0.7443 0.111 Uiso 1 1 calc R . .
C23 C -0.1623(5) 0.4368(3) 0.78371(18) 0.0572(16) Uani 1 1 d . . .
H23A H -0.1493 0.3881 0.7918 0.086 Uiso 1 1 calc R . .
H23C H -0.2124 0.4576 0.8069 0.086 Uiso 1 1 calc R . .
H23B H -0.0921 0.4620 0.7839 0.086 Uiso 1 1 calc R . .
P1 P 0.01699(12) 0.37770(7) 0.43634(5) 0.0494(4) Uani 1 1 d D . .
F1 F 0.0975(5) 0.3488(4) 0.47551(19) 0.1048(19) Uani 0.628(5) 1 d PD A 1
F1A F 0.0834(8) 0.3954(6) 0.4820(2) 0.1048(19) Uani 0.372(5) 1 d PD A 2
F2 F 0.0015(6) 0.4448(2) 0.4684(2) 0.0956(10) Uani 0.628(5) 1 d PD A 1
F2A F -0.0545(7) 0.4453(3) 0.4406(4) 0.0956(10) Uani 0.372(5) 1 d PD A 2
F3 F 0.1186(4) 0.4150(3) 0.4119(2) 0.0956(10) Uani 0.628(5) 1 d PD A 1
F3A F 0.1040(7) 0.4154(4) 0.4047(3) 0.0956(10) Uani 0.372(5) 1 d PD A 2
F4 F 0.0383(5) 0.3124(2) 0.4051(2) 0.0956(10) Uani 0.628(5) 1 d PD A 1
F4A F 0.0814(7) 0.3065(3) 0.4311(4) 0.0956(10) Uani 0.372(5) 1 d PD A 2
F5 F -0.0837(4) 0.3415(3) 0.4609(2) 0.0956(10) Uani 0.628(5) 1 d PD A 1
F5A F -0.0716(7) 0.3383(5) 0.4678(3) 0.0956(10) Uani 0.372(5) 1 d PD A 2
F6 F -0.0609(5) 0.4120(4) 0.39868(19) 0.1048(19) Uani 0.628(5) 1 d PD A 1
F6A F -0.0520(8) 0.3564(6) 0.3910(2) 0.1048(19) Uani 0.372(5) 1 d PD A 2
O1 O -0.3416(5) 0.4826(3) 0.50762(18) 0.0901(16) Uani 1 1 d . . .
C24 C -0.2636(6) 0.4407(4) 0.5334(3) 0.084(2) Uani 1 1 d . . .
H24B H -0.1961 0.4675 0.5406 0.100 Uiso 1 1 calc R . .
H24A H -0.2429 0.3990 0.5150 0.100 Uiso 1 1 calc R . .
C25 C -0.3206(7) 0.4215(4) 0.5762(3) 0.084(2) Uani 1 1 d . . .
H25B H -0.2679 0.4092 0.6016 0.101 Uiso 1 1 calc R . .
H25A H -0.3713 0.3820 0.5708 0.101 Uiso 1 1 calc R . .
C26 C -0.3836(7) 0.4872(5) 0.5881(3) 0.093(3) Uani 1 1 d . . .
H26A H -0.4589 0.4763 0.5992 0.112 Uiso 1 1 calc R . .
H26B H -0.3448 0.5143 0.6127 0.112 Uiso 1 1 calc R . .
C27 C -0.3871(8) 0.5259(4) 0.5431(3) 0.091(3) Uani 1 1 d . . .
H27A H -0.4642 0.5381 0.5351 0.109 Uiso 1 1 calc R . .
H27B H -0.3438 0.5693 0.5457 0.109 Uiso 1 1 calc R . .
O2 O 0.0000 0.6092(5) 0.7500 0.135(4) Uani 1 2 d S . .
C28 C -0.0433(11) 0.6537(7) 0.7848(3) 0.137(4) Uani 1 1 d . . .
H28B H -0.0137 0.6398 0.8160 0.164 Uiso 1 1 calc R . .
H28A H -0.1245 0.6480 0.7858 0.164 Uiso 1 1 calc R . .
C29 C -0.0177(11) 0.7253(7) 0.7767(4) 0.144(4) Uani 1 1 d . . .
H29B H 0.0432 0.7412 0.7973 0.173 Uiso 1 1 calc R . .
H29A H -0.0830 0.7552 0.7819 0.173 Uiso 1 1 calc R . .
H3 H -0.110(5) 0.317(3) 0.7197(19) 0.043(16) Uiso 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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C17 Rh1 N1 85.50(16) . .
C17 Rh1 C4 99.23(17) . .
N1 Rh1 C4 115.93(16) . .
C17 Rh1 C3 97.93(18) . .
N1 Rh1 C3 154.75(16) . .
C4 Rh1 C3 38.83(17) . .
C17 Rh1 C2 129.50(19) . .
N1 Rh1 C2 145.00(18) . .
C4 Rh1 C2 64.05(18) . .
C3 Rh1 C2 38.50(19) . .
C17 Rh1 C5 131.78(18) . .
N1 Rh1 C5 94.53(16) . .
C4 Rh1 C5 38.58(19) . .
C3 Rh1 C5 64.54(18) . .
C2 Rh1 C5 63.24(18) . .
C17 Rh1 C1 161.43(18) . .
N1 Rh1 C1 108.22(17) . .
C4 Rh1 C1 63.82(18) . .
C3 Rh1 C1 64.30(19) . .
C2 Rh1 C1 37.90(19) . .
C5 Rh1 C1 37.36(18) . .
C17 Rh1 Cl1 90.65(13) . .
N1 Rh1 Cl1 88.07(11) . .
C4 Rh1 Cl1 154.53(13) . .
C3 Rh1 Cl1 116.78(13) . .
C2 Rh1 Cl1 91.56(13) . .
C5 Rh1 Cl1 137.57(14) . .
C1 Rh1 Cl1 102.00(13) . .
C11 N1 C15 118.6(4) . .
C11 N1 Rh1 117.6(3) . .
C15 N1 Rh1 123.7(3) . .
C17 N2 C18 110.6(4) . .
C17 N2 C16 123.3(4) . .
C18 N2 C16 126.1(4) . .
C17 N3 C19 111.8(4) . .
C17 N3 H3 124(4) . .
C19 N3 H3 124(4) . .
C5 C1 C2 107.9(4) . .
C5 C1 C6 127.5(5) . .
C2 C1 C6 124.5(5) . .
C5 C1 Rh1 70.6(3) . .
C2 C1 Rh1 70.0(3) . .
C6 C1 Rh1 127.5(4) . .
C1 C2 C3 109.0(4) . .
C1 C2 C7 124.7(5) . .
C3 C2 C7 126.3(5) . .
C1 C2 Rh1 72.1(3) . .
C3 C2 Rh1 70.1(3) . .
C7 C2 Rh1 125.2(3) . .
C2 C3 C4 106.7(4) . .
C2 C3 C8 127.6(5) . .
C4 C3 C8 125.5(5) . .
C2 C3 Rh1 71.4(3) . .
C4 C3 Rh1 70.5(3) . .
C8 C3 Rh1 126.6(3) . .
C5 C4 C3 107.9(4) . .
C5 C4 C9 126.9(5) . .
C3 C4 C9 124.7(5) . .
C5 C4 Rh1 71.7(3) . .
C3 C4 Rh1 70.7(3) . .
C9 C4 Rh1 129.6(3) . .
C1 C5 C4 108.6(4) . .
C1 C5 C10 126.3(5) . .
C4 C5 C10 125.1(5) . .
C1 C5 Rh1 72.1(3) . .
C4 C5 Rh1 69.7(2) . .
C10 C5 Rh1 125.4(4) . .
C1 C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C1 C6 H6A 109.5 . .
H6B C6 H6A 109.5 . .
H6C C6 H6A 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
H7C C7 H7B 109.5 . .
C3 C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C3 C8 H8A 109.5 . .
H8B C8 H8A 109.5 . .
H8C C8 H8A 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
H9C C9 H9B 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
H10C C10 H10B 109.5 . .
N1 C11 C12 122.2(5) . .
N1 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C11 C12 C13 118.8(6) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
C14 C13 C12 119.7(5) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C14 C15 119.0(5) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
N1 C15 C14 121.6(5) . .
N1 C15 C16 118.3(4) . .
C14 C15 C16 120.1(4) . .
N2 C16 C15 113.0(4) . .
N2 C16 H16B 109.0 . .
C15 C16 H16B 109.0 . .
N2 C16 H16A 109.0 . .
C15 C16 H16A 109.0 . .
H16B C16 H16A 107.8 . .
N3 C17 N2 105.1(4) . .
N3 C17 Rh1 132.6(3) . .
N2 C17 Rh1 122.2(3) . .
C19 C18 N2 107.4(4) . .
C19 C18 H18 126.3 . .
N2 C18 H18 126.3 . .
C18 C19 N3 105.1(4) . .
C18 C19 C20 131.6(4) . .
N3 C19 C20 123.2(4) . .
C19 C20 C22 109.1(4) . .
C19 C20 C23 110.9(4) . .
C22 C20 C23 109.9(5) . .
C19 C20 C21 107.7(4) . .
C22 C20 C21 110.5(5) . .
C23 C20 C21 108.7(4) . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C21 H21A 109.5 . .
H21B C21 H21A 109.5 . .
H21C C21 H21A 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
H22C C22 H22B 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
H23C C23 H23B 109.5 . .
F4 P1 F1A 124.1(4) . .
F4 P1 F3A 86.4(5) . .
F1A P1 F3A 91.5(3) . .
F4 P1 F2A 143.6(4) . .
F1A P1 F2A 92.3(3) . .
F3A P1 F2A 91.8(3) . .
F4 P1 F5 91.3(2) . .
F1A P1 F5 97.4(6) . .
F3A P1 F5 170.5(6) . .
F2A P1 F5 84.6(5) . .
F4 P1 F6 93.1(3) . .
F1A P1 F6 141.4(4) . .
F3A P1 F6 79.7(5) . .
F2A P1 F6 51.0(4) . .
F5 P1 F6 91.2(3) . .
F4 P1 F1 90.7(2) . .
F1A P1 F1 34.5(4) . .
F3A P1 F1 98.6(5) . .
F2A P1 F1 125.5(4) . .
F5 P1 F1 90.7(2) . .
F6 P1 F1 175.7(3) . .
F4 P1 F3 89.4(2) . .
F1A P1 F3 82.1(6) . .
F3A P1 F3 9.8(6) . .
F2A P1 F3 94.9(5) . .
F5 P1 F3 179.3(3) . .
F6 P1 F3 88.8(2) . .
F1 P1 F3 89.2(2) . .
F4 P1 F4A 33.7(4) . .
F1A P1 F4A 90.7(3) . .
F3A P1 F4A 90.9(3) . .
F2A P1 F4A 175.9(3) . .
F5 P1 F4A 92.3(5) . .
F6 P1 F4A 126.7(4) . .
F1 P1 F4A 57.0(4) . .
F3 P1 F4A 88.2(5) . .
F4 P1 F6A 54.5(4) . .
F1A P1 F6A 177.3(3) . .
F3A P1 F6A 90.7(3) . .
F2A P1 F6A 89.2(3) . .
F5 P1 F6A 80.5(5) . .
F6 P1 F6A 40.7(3) . .
F1 P1 F6A 143.4(4) . .
F3 P1 F6A 100.0(5) . .
F4A P1 F6A 87.7(3) . .
F4 P1 F5A 92.6(5) . .
F1A P1 F5A 89.3(3) . .
F3A P1 F5A 179.0(3) . .
F2A P1 F5A 88.9(3) . .
F5 P1 F5A 9.1(6) . .
F6 P1 F5A 100.2(5) . .
F1 P1 F5A 81.6(5) . .
F3 P1 F5A 170.7(6) . .
F4A P1 F5A 88.4(3) . .
F6A P1 F5A 88.5(3) . .
F4 P1 F2 177.3(3) . .
F1A P1 F2 53.9(4) . .
F3A P1 F2 91.7(5) . .
F2A P1 F2 38.4(4) . .
F5 P1 F2 90.9(2) . .
F6 P1 F2 88.5(2) . .
F1 P1 F2 87.6(2) . .
F3 P1 F2 88.4(2) . .
F4A P1 F2 144.5(4) . .
F6A P1 F2 127.6(4) . .
F5A P1 F2 89.3(5) . .
C27 O1 C24 103.0(6) . .
O1 C24 C25 104.8(6) . .
O1 C24 H24B 110.8 . .
C25 C24 H24B 110.8 . .
O1 C24 H24A 110.8 . .
C25 C24 H24A 110.8 . .
H24B C24 H24A 108.9 . .
C24 C25 C26 102.3(7) . .
C24 C25 H25B 111.3 . .
C26 C25 H25B 111.3 . .
C24 C25 H25A 111.3 . .
C26 C25 H25A 111.3 . .
H25B C25 H25A 109.2 . .
C27 C26 C25 104.2(6) . .
C27 C26 H26A 110.9 . .
C25 C26 H26A 110.9 . .
C27 C26 H26B 110.9 . .
C25 C26 H26B 110.9 . .
H26A C26 H26B 108.9 . .
O1 C27 C26 107.7(6) . .
O1 C27 H27A 110.2 . .
C26 C27 H27A 110.2 . .
O1 C27 H27B 110.2 . .
C26 C27 H27B 110.2 . .
H27A C27 H27B 108.5 . .
C28 O2 C28 105.1(12) 3_556 .
O2 C28 C29 113.1(10) . .
O2 C28 H28B 109.0 . .
C29 C28 H28B 109.0 . .
O2 C28 H28A 109.0 . .
C29 C28 H28A 109.0 . .
H28B C28 H28A 107.8 . .
C28 C29 C29 102.4(7) . 3_556
C28 C29 H29B 111.3 . .
C29 C29 H29B 111.3 3_556 .
C28 C29 H29A 111.3 . .
C29 C29 H29A 111.3 3_556 .
H29B C29 H29A 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C17 2.020(4) .
Rh1 N1 2.111(4) .
Rh1 C4 2.154(4) .
Rh1 C3 2.157(5) .
Rh1 C2 2.173(5) .
Rh1 C5 2.181(4) .
Rh1 C1 2.201(4) .
Rh1 Cl1 2.4068(12) .
N1 C11 1.345(6) .
N1 C15 1.347(6) .
N2 C17 1.345(6) .
N2 C18 1.388(6) .
N2 C16 1.458(6) .
N3 C17 1.336(6) .
N3 C19 1.400(6) .
N3 H3 0.80(5) .
C1 C5 1.404(7) .
C1 C2 1.421(7) .
C1 C6 1.501(7) .
C2 C3 1.428(7) .
C2 C7 1.476(7) .
C3 C4 1.433(6) .
C3 C8 1.489(7) .
C4 C5 1.432(7) .
C4 C9 1.501(7) .
C5 C10 1.496(7) .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C6 H6A 0.9800 .
C7 H7A 0.9800 .
C7 H7C 0.9800 .
C7 H7B 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C8 H8A 0.9800 .
C9 H9A 0.9800 .
C9 H9C 0.9800 .
C9 H9B 0.9800 .
C10 H10A 0.9800 .
C10 H10C 0.9800 .
C10 H10B 0.9800 .
C11 C12 1.368(7) .
C11 H11 0.9500 .
C12 C13 1.375(8) .
C12 H12 0.9500 .
C13 C14 1.369(8) .
C13 H13 0.9500 .
C14 C15 1.379(7) .
C14 H14 0.9500 .
C15 C16 1.503(7) .
C16 H16B 0.9900 .
C16 H16A 0.9900 .
C18 C19 1.348(7) .
C18 H18 0.9500 .
C19 C20 1.501(7) .
C20 C22 1.517(8) .
C20 C23 1.517(7) .
C20 C21 1.530(7) .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C21 H21A 0.9800 .
C22 H22A 0.9800 .
C22 H22C 0.9800 .
C22 H22B 0.9800 .
C23 H23A 0.9800 .
C23 H23C 0.9800 .
C23 H23B 0.9800 .
P1 F4 1.561(3) .
P1 F1A 1.562(3) .
P1 F3A 1.564(3) .
P1 F2A 1.569(3) .
P1 F5 1.569(3) .
P1 F6 1.570(3) .
P1 F1 1.580(3) .
P1 F3 1.585(3) .
P1 F4A 1.585(3) .
P1 F6A 1.587(3) .
P1 F5A 1.589(3) .
P1 F2 1.590(3) .
O1 C27 1.417(8) .
O1 C24 1.442(9) .
C24 C25 1.444(10) .
C24 H24B 0.9900 .
C24 H24A 0.9900 .
C25 C26 1.517(10) .
C25 H25B 0.9900 .
C25 H25A 0.9900 .
C26 C27 1.477(11) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
O2 C28 1.408(11) 3_556
O2 C28 1.408(11) .
C28 C29 1.434(16) .
C28 H28B 0.9900 .
C28 H28A 0.9900 .
C29 C29 1.57(2) 3_556
C29 H29B 0.9900 .
C29 H29A 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 Cl1 0.80(5) 2.50(5) 3.299(4) 177(5) 3_556
