#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/39/4123905.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_4123905
loop_
_publ_author_name
'Lilio, Alyssia M.'
'Reineke, Mark H.'
'Moore, Curtis E.'
'Rheingold, Arnold L.'
'Takase, Michael K.'
'Kubiak, Clifford P.'
_publ_section_title
;
 Incorporation of Pendant Bases into Rh(diphosphine)2 Complexes:
 Synthesis, Thermodynamic Studies, And Catalytic CO2 Hydrogenation
 Activity of [Rh(P2N2)2](+) Complexes.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8251
_journal_page_last               8260
_journal_paper_doi               10.1021/jacs.5b04291
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C56 H56 N4 P4 Rh, F6 P, 0.5(C2 H3 N)'
_chemical_formula_sum            'C57 H57.5 F6 N4.5 P5 Rh'
_chemical_formula_weight         1177.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.3280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0883(4)
_cell_length_b                   17.7264(5)
_cell_length_c                   18.4436(5)
_cell_measurement_reflns_used    9180
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.933
_cell_measurement_theta_min      3.409
_cell_volume                     5204.4(2)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker SMART 6000 CCD'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 SMART 6000'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30889
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         70.637
_diffrn_reflns_theta_min         3.410
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker FR-591'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.660
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.4895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1079 before and 0.0380 after correction.
The Ratio of minimum to maximum transmission is 0.6497.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         9249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0569P)²+7.7481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9075
_reflns_number_total             9249
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b04291_si_006.cif
_cod_data_source_block           alyssia27_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_formula_sum        'C57 H57.50 F6 N4.50 P5 Rh'
_cod_database_code               4123905
#BEGIN Tags that were not found in dictionaries:
_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   0.800
_shelx_estimated_absorpt_t_min   0.800
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C1S(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56)
3.c Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_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
Rh1 Rh 0.34810(2) 0.66248(2) 0.17296(2) 0.02381(8) Uani 1 1 d . . .
P1 P 0.29457(4) 0.55611(4) 0.21893(4) 0.02745(15) Uani 1 1 d . . .
P2 P 0.33527(4) 0.58964(4) 0.07097(4) 0.02431(14) Uani 1 1 d . . .
P3 P 0.39912(4) 0.72840(4) 0.27533(4) 0.02812(15) Uani 1 1 d . . .
P4 P 0.35825(4) 0.77697(4) 0.11962(4) 0.02705(15) Uani 1 1 d . . .
N1 N 0.19355(14) 0.50910(13) 0.09389(12) 0.0295(5) Uani 1 1 d . . .
N2 N 0.41558(14) 0.47249(13) 0.16152(14) 0.0325(5) Uani 1 1 d . . .
N3 N 0.27221(16) 0.83146(14) 0.23333(15) 0.0362(6) Uani 1 1 d . . .
N4 N 0.49115(16) 0.83484(13) 0.21025(15) 0.0368(6) Uani 1 1 d . . .
C1 C 0.18750(16) 0.54285(17) 0.16493(15) 0.0299(6) Uani 1 1 d . . .
H1A H 0.1535 0.5099 0.1925 0.036 Uiso 1 1 calc R . .
H1B H 0.1589 0.5923 0.1578 0.036 Uiso 1 1 calc R . .
C2 C 0.34436(18) 0.46362(16) 0.20079(17) 0.0334(6) Uani 1 1 d . . .
H2A H 0.3631 0.4380 0.2480 0.040 Uiso 1 1 calc R . .
H2B H 0.3019 0.4310 0.1718 0.040 Uiso 1 1 calc R . .
C3 C 0.22649(16) 0.55708(16) 0.03993(15) 0.0284(6) Uani 1 1 d . . .
H3A H 0.1895 0.6016 0.0297 0.034 Uiso 1 1 calc R . .
H3B H 0.2252 0.5286 -0.0064 0.034 Uiso 1 1 calc R . .
C4 C 0.39380(18) 0.49709(15) 0.08662(16) 0.0319(6) Uani 1 1 d . . .
H4A H 0.3591 0.4573 0.0595 0.038 Uiso 1 1 calc R . .
H4B H 0.4463 0.5011 0.0647 0.038 Uiso 1 1 calc R . .
C5 C 0.30346(18) 0.85342(16) 0.16628(18) 0.0353(6) Uani 1 1 d . . .
H5A H 0.3431 0.8959 0.1777 0.042 Uiso 1 1 calc R . .
H5B H 0.2556 0.8723 0.1312 0.042 Uiso 1 1 calc R . .
C6 C 0.33865(19) 0.81508(17) 0.29344(18) 0.0377(7) Uani 1 1 d . . .
H6A H 0.3137 0.8079 0.3390 0.045 Uiso 1 1 calc R . .
H6B H 0.3775 0.8586 0.3009 0.045 Uiso 1 1 calc R . .
C7 C 0.50272(17) 0.77205(17) 0.26145(17) 0.0344(6) Uani 1 1 d . . .
H7A H 0.5322 0.7901 0.3092 0.041 Uiso 1 1 calc R . .
H7B H 0.5384 0.7333 0.2426 0.041 Uiso 1 1 calc R . .
C8 C 0.46654(18) 0.81662(17) 0.13272(17) 0.0347(6) Uani 1 1 d . . .
H8A H 0.5061 0.7794 0.1169 0.042 Uiso 1 1 calc R . .
H8B H 0.4682 0.8627 0.1026 0.042 Uiso 1 1 calc R . .
C9 C 0.12571(16) 0.46105(15) 0.06375(14) 0.0265(5) Uani 1 1 d . . .
C10 C 0.04793(16) 0.46128(15) 0.08894(14) 0.0266(5) Uani 1 1 d . . .
H10 H 0.0377 0.4956 0.1262 0.032 Uiso 1 1 calc R . .
C11 C -0.01441(16) 0.41152(15) 0.05956(15) 0.0290(6) Uani 1 1 d . . .
H11 H -0.0667 0.4113 0.0777 0.035 Uiso 1 1 calc R . .
C12 C -0.00146(18) 0.36211(16) 0.00410(17) 0.0332(6) Uani 1 1 d . . .
H12 H -0.0447 0.3286 -0.0161 0.040 Uiso 1 1 calc R . .
C13 C 0.07540(18) 0.36217(17) -0.02160(17) 0.0347(6) Uani 1 1 d . . .
H13 H 0.0847 0.3287 -0.0599 0.042 Uiso 1 1 calc R . .
C14 C 0.13863(17) 0.41071(16) 0.00825(16) 0.0310(6) Uani 1 1 d . . .
H14 H 0.1914 0.4098 -0.0092 0.037 Uiso 1 1 calc R . .
C15 C 0.49393(18) 0.49140(16) 0.20252(17) 0.0334(6) Uani 1 1 d . . .
C16 C 0.52162(19) 0.45125(17) 0.26732(18) 0.0382(7) Uani 1 1 d . . .
H16 H 0.4855 0.4153 0.2848 0.046 Uiso 1 1 calc R . .
C17 C 0.6009(2) 0.46346(19) 0.30588(19) 0.0424(7) Uani 1 1 d . . .
H17 H 0.6188 0.4358 0.3495 0.051 Uiso 1 1 calc R . .
C18 C 0.6546(2) 0.51602(19) 0.28118(19) 0.0436(7) Uani 1 1 d . . .
H18 H 0.7090 0.5244 0.3077 0.052 Uiso 1 1 calc R . .
C19 C 0.62812(19) 0.55559(18) 0.21814(19) 0.0412(7) Uani 1 1 d . . .
H19 H 0.6647 0.5913 0.2009 0.049 Uiso 1 1 calc R . .
C20 C 0.54794(18) 0.54407(17) 0.17880(18) 0.0360(6) Uani 1 1 d . . .
H20 H 0.5304 0.5725 0.1356 0.043 Uiso 1 1 calc R . .
C21 C 0.27206(18) 0.54621(17) 0.31260(16) 0.0335(6) Uani 1 1 d . . .
C22 C 0.1978(2) 0.5752(2) 0.33169(17) 0.0411(7) Uani 1 1 d . . .
H22 H 0.1585 0.5987 0.2952 0.049 Uiso 1 1 calc R . .
C23 C 0.1797(3) 0.5703(3) 0.40324(19) 0.0572(10) Uani 1 1 d . . .
H23 H 0.1294 0.5918 0.4154 0.069 Uiso 1 1 calc R . .
C24 C 0.2343(3) 0.5349(3) 0.4558(2) 0.0692(12) Uani 1 1 d . . .
H24 H 0.2216 0.5304 0.5043 0.083 Uiso 1 1 calc R . .
C25 C 0.3076(3) 0.5060(2) 0.4380(2) 0.0682(13) Uani 1 1 d . . .
H25 H 0.3454 0.4812 0.4748 0.082 Uiso 1 1 calc R . .
C26 C 0.3286(2) 0.51180(19) 0.36701(19) 0.0462(8) Uani 1 1 d . . .
H26 H 0.3806 0.4926 0.3562 0.055 Uiso 1 1 calc R . .
C27 C 0.37043(17) 0.62147(15) -0.01344(15) 0.0286(6) Uani 1 1 d . . .
C28 C 0.45384(18) 0.64551(17) -0.00883(19) 0.0369(7) Uani 1 1 d . . .
H28 H 0.4889 0.6465 0.0373 0.044 Uiso 1 1 calc R . .
C29 C 0.4853(2) 0.66791(19) -0.0714(2) 0.0484(9) Uani 1 1 d . . .
H29 H 0.5421 0.6836 -0.0684 0.058 Uiso 1 1 calc R . .
C30 C 0.4337(3) 0.6675(2) -0.1385(2) 0.0525(9) Uani 1 1 d . . .
H30 H 0.4556 0.6825 -0.1814 0.063 Uiso 1 1 calc R . .
C31 C 0.3508(2) 0.6454(2) -0.14372(19) 0.0464(8) Uani 1 1 d . . .
H31 H 0.3157 0.6460 -0.1898 0.056 Uiso 1 1 calc R . .
C32 C 0.3192(2) 0.62228(17) -0.08111(16) 0.0357(6) Uani 1 1 d . . .
H32 H 0.2622 0.6069 -0.0845 0.043 Uiso 1 1 calc R . .
C33 C 0.19455(18) 0.79486(16) 0.22864(18) 0.0360(6) Uani 1 1 d . . .
C34 C 0.1677(2) 0.76263(19) 0.2904(2) 0.0455(8) Uani 1 1 d . . .
H34 H 0.2046 0.7615 0.3356 0.055 Uiso 1 1 calc R . .
C35 C 0.0872(2) 0.7322(2) 0.2865(2) 0.0493(8) Uani 1 1 d . . .
H35 H 0.0702 0.7110 0.3293 0.059 Uiso 1 1 calc R . .
C36 C 0.0317(2) 0.73198(19) 0.2220(2) 0.0464(8) Uani 1 1 d . . .
H36 H -0.0227 0.7106 0.2198 0.056 Uiso 1 1 calc R . .
C37 C 0.0577(2) 0.76380(18) 0.16084(19) 0.0427(7) Uani 1 1 d . . .
H37 H 0.0204 0.7644 0.1159 0.051 Uiso 1 1 calc R . .
C38 C 0.13718(19) 0.79493(18) 0.16368(18) 0.0393(7) Uani 1 1 d . . .
H38 H 0.1531 0.8168 0.1207 0.047 Uiso 1 1 calc R . .
C39 C 0.53539(18) 0.90301(17) 0.22791(18) 0.0358(6) Uani 1 1 d . . .
C40 C 0.5019(2) 0.9708(2) 0.1984(3) 0.0648(12) Uani 1 1 d . . .
H40 H 0.4515 0.9701 0.1645 0.078 Uiso 1 1 calc R . .
C41 C 0.5407(2) 1.0389(2) 0.2176(3) 0.0711(14) Uani 1 1 d . . .
H41 H 0.5166 1.0844 0.1970 0.085 Uiso 1 1 calc R . .
C42 C 0.6141(2) 1.0414(2) 0.2663(2) 0.0514(9) Uani 1 1 d . . .
H42 H 0.6403 1.0883 0.2804 0.062 Uiso 1 1 calc R . .
C43 C 0.6487(2) 0.9748(2) 0.29413(19) 0.0444(8) Uani 1 1 d . . .
H43 H 0.6998 0.9759 0.3273 0.053 Uiso 1 1 calc R . .
C44 C 0.61091(18) 0.90599(18) 0.27493(17) 0.0358(6) Uani 1 1 d . . .
H44 H 0.6368 0.8606 0.2941 0.043 Uiso 1 1 calc R . .
C45 C 0.42999(18) 0.68196(17) 0.36337(15) 0.0319(6) Uani 1 1 d . . .
C46 C 0.3924(2) 0.69521(19) 0.42571(17) 0.0403(7) Uani 1 1 d . . .
H46 H 0.3470 0.7297 0.4239 0.048 Uiso 1 1 calc R . .
C47 C 0.4218(2) 0.6577(2) 0.49065(18) 0.0459(8) Uani 1 1 d . . .
H47 H 0.3958 0.6663 0.5330 0.055 Uiso 1 1 calc R . .
C48 C 0.4882(2) 0.6083(2) 0.49418(17) 0.0451(8) Uani 1 1 d . . .
H48 H 0.5091 0.5843 0.5392 0.054 Uiso 1 1 calc R . .
C49 C 0.5248(2) 0.59364(19) 0.43149(17) 0.0409(7) Uani 1 1 d . . .
H49 H 0.5698 0.5587 0.4335 0.049 Uiso 1 1 calc R . .
C50 C 0.49539(18) 0.62999(17) 0.36647(16) 0.0344(6) Uani 1 1 d . . .
H50 H 0.5199 0.6195 0.3237 0.041 Uiso 1 1 calc R . .
C51 C 0.31505(19) 0.79238(16) 0.02368(16) 0.0347(6) Uani 1 1 d . . .
C52 C 0.23217(19) 0.76702(18) 0.00254(18) 0.0404(7) Uani 1 1 d . . .
H52 H 0.2036 0.7418 0.0371 0.049 Uiso 1 1 calc R . .
C53 C 0.1921(2) 0.7784(2) -0.0681(2) 0.0513(9) Uani 1 1 d . . .
H53 H 0.1362 0.7613 -0.0821 0.062 Uiso 1 1 calc R . .
C54 C 0.2329(3) 0.8140(2) -0.1167(2) 0.0694(13) Uani 1 1 d . . .
H54 H 0.2049 0.8224 -0.1650 0.083 Uiso 1 1 calc R . .
C55 C 0.3146(4) 0.8385(3) -0.0982(3) 0.0816(16) Uani 1 1 d . . .
H55 H 0.3424 0.8631 -0.1337 0.098 Uiso 1 1 calc R . .
C56 C 0.3565(3) 0.8272(2) -0.0271(2) 0.0605(11) Uani 1 1 d . . .
H56 H 0.4130 0.8435 -0.0142 0.073 Uiso 1 1 calc R . .
P5 P 0.29143(7) 0.25787(6) -0.09147(8) 0.0700(4) Uani 1 1 d . . .
F1 F 0.25989(19) 0.26545(17) -0.01368(19) 0.0912(9) Uani 1 1 d . . .
F2 F 0.3549(3) 0.3251(3) -0.0714(3) 0.146(2) Uani 1 1 d . . .
F3 F 0.3265(2) 0.2510(2) -0.1657(2) 0.1170(13) Uani 1 1 d . . .
F4 F 0.2346(4) 0.1886(3) -0.1077(3) 0.174(2) Uani 1 1 d . . .
F5 F 0.2250(2) 0.3158(2) -0.12451(19) 0.1075(12) Uani 1 1 d . . .
F6 F 0.3655(3) 0.2058(3) -0.0489(3) 0.153(2) Uani 1 1 d . . .
N1S N 0.0000 0.5000 0.5000 0.180(6) Uani 1 2 d S T P
C1S C 0.0654(9) 0.5187(9) 0.5473(7) 0.101(4) Uani 0.5 1 d . . .
C2S C 0.1411(8) 0.5307(8) 0.5963(6) 0.096(4) Uani 0.5 1 d . . .
H2SA H 0.1667 0.5785 0.5843 0.144 Uiso 0.5 1 calc GR . .
H2SB H 0.1803 0.4892 0.5918 0.144 Uiso 0.5 1 calc GR . .
H2SC H 0.1286 0.5329 0.6467 0.144 Uiso 0.5 1 calc GR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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
P2 Rh1 P1 81.03(2) .
P2 Rh1 P3 164.15(3) .
P2 Rh1 P4 98.81(3) .
P3 Rh1 P1 103.08(3) .
P3 Rh1 P4 81.97(3) .
P4 Rh1 P1 162.17(3) .
C1 P1 Rh1 105.83(9) .
C1 P1 C2 100.30(13) .
C2 P1 Rh1 117.46(9) .
C21 P1 Rh1 124.58(9) .
C21 P1 C1 101.41(12) .
C21 P1 C2 103.49(14) .
C3 P2 Rh1 113.73(9) .
C3 P2 C4 101.76(13) .
C4 P2 Rh1 112.56(10) .
C27 P2 Rh1 122.06(9) .
C27 P2 C3 103.23(13) .
C27 P2 C4 100.93(12) .
C6 P3 Rh1 115.83(10) .
C6 P3 C7 100.33(14) .
C7 P3 Rh1 108.55(10) .
C45 P3 Rh1 121.80(9) .
C45 P3 C6 107.02(14) .
C45 P3 C7 100.00(13) .
C5 P4 Rh1 112.08(10) .
C8 P4 Rh1 113.93(10) .
C8 P4 C5 99.18(14) .
C51 P4 Rh1 120.82(10) .
C51 P4 C5 101.35(13) .
C51 P4 C8 106.67(14) .
C1 N1 C3 116.8(2) .
C9 N1 C1 116.6(2) .
C9 N1 C3 114.3(2) .
C4 N2 C2 114.3(2) .
C15 N2 C2 117.8(2) .
C15 N2 C4 121.0(2) .
C6 N3 C5 113.3(2) .
C33 N3 C5 119.2(3) .
C33 N3 C6 120.4(3) .
C7 N4 C8 117.2(2) .
C39 N4 C7 119.4(2) .
C39 N4 C8 118.0(2) .
P1 C1 H1A 109.5 .
P1 C1 H1B 109.5 .
N1 C1 P1 110.70(18) .
N1 C1 H1A 109.5 .
N1 C1 H1B 109.5 .
H1A C1 H1B 108.1 .
P1 C2 H2A 109.1 .
P1 C2 H2B 109.1 .
N2 C2 P1 112.52(19) .
N2 C2 H2A 109.1 .
N2 C2 H2B 109.1 .
H2A C2 H2B 107.8 .
P2 C3 H3A 109.0 .
P2 C3 H3B 109.0 .
N1 C3 P2 112.91(18) .
N1 C3 H3A 109.0 .
N1 C3 H3B 109.0 .
H3A C3 H3B 107.8 .
P2 C4 H4A 108.0 .
P2 C4 H4B 108.0 .
N2 C4 P2 117.0(2) .
N2 C4 H4A 108.0 .
N2 C4 H4B 108.0 .
H4A C4 H4B 107.3 .
P4 C5 H5A 108.3 .
P4 C5 H5B 108.3 .
N3 C5 P4 115.9(2) .
N3 C5 H5A 108.3 .
N3 C5 H5B 108.3 .
H5A C5 H5B 107.4 .
P3 C6 H6A 109.3 .
P3 C6 H6B 109.3 .
N3 C6 P3 111.79(19) .
N3 C6 H6A 109.3 .
N3 C6 H6B 109.3 .
H6A C6 H6B 107.9 .
P3 C7 H7A 109.3 .
P3 C7 H7B 109.3 .
N4 C7 P3 111.67(19) .
N4 C7 H7A 109.3 .
N4 C7 H7B 109.3 .
H7A C7 H7B 107.9 .
P4 C8 H8A 109.9 .
P4 C8 H8B 109.9 .
N4 C8 P4 109.0(2) .
N4 C8 H8A 109.9 .
N4 C8 H8B 109.9 .
H8A C8 H8B 108.3 .
C10 C9 N1 122.6(2) .
C14 C9 N1 118.6(2) .
C14 C9 C10 118.8(2) .
C9 C10 H10 120.0 .
C11 C10 C9 120.0(2) .
C11 C10 H10 120.0 .
C10 C11 H11 119.5 .
C12 C11 C10 120.9(3) .
C12 C11 H11 119.5 .
C11 C12 H12 120.4 .
C11 C12 C13 119.3(3) .
C13 C12 H12 120.4 .
C12 C13 H13 119.8 .
C14 C13 C12 120.3(3) .
C14 C13 H13 119.8 .
C9 C14 H14 119.7 .
C13 C14 C9 120.7(3) .
C13 C14 H14 119.7 .
C16 C15 N2 118.9(3) .
C20 C15 N2 122.8(3) .
C20 C15 C16 118.2(3) .
C15 C16 H16 119.6 .
C17 C16 C15 120.8(3) .
C17 C16 H16 119.6 .
C16 C17 H17 119.8 .
C16 C17 C18 120.4(3) .
C18 C17 H17 119.8 .
C17 C18 H18 120.4 .
C19 C18 C17 119.3(3) .
C19 C18 H18 120.4 .
C18 C19 H19 119.5 .
C18 C19 C20 120.9(3) .
C20 C19 H19 119.5 .
C15 C20 C19 120.4(3) .
C15 C20 H20 119.8 .
C19 C20 H20 119.8 .
C22 C21 P1 120.0(2) .
C22 C21 C26 118.3(3) .
C26 C21 P1 121.7(3) .
C21 C22 H22 119.3 .
C21 C22 C23 121.4(3) .
C23 C22 H22 119.3 .
C22 C23 H23 120.0 .
C24 C23 C22 120.0(4) .
C24 C23 H23 120.0 .
C23 C24 H24 120.3 .
C23 C24 C25 119.4(4) .
C25 C24 H24 120.3 .
C24 C25 H25 119.1 .
C24 C25 C26 121.9(4) .
C26 C25 H25 119.1 .
C21 C26 C25 118.9(4) .
C21 C26 H26 120.5 .
C25 C26 H26 120.5 .
C28 C27 P2 117.2(2) .
C32 C27 P2 123.5(2) .
C32 C27 C28 119.3(3) .
C27 C28 H28 120.0 .
C29 C28 C27 120.0(3) .
C29 C28 H28 120.0 .
C28 C29 H29 120.0 .
C28 C29 C30 119.9(3) .
C30 C29 H29 120.0 .
C29 C30 H30 119.6 .
C31 C30 C29 120.7(3) .
C31 C30 H30 119.6 .
C30 C31 H31 120.2 .
C30 C31 C32 119.5(3) .
C32 C31 H31 120.2 .
C27 C32 H32 119.8 .
C31 C32 C27 120.5(3) .
C31 C32 H32 119.8 .
N3 C33 C38 121.6(3) .
C34 C33 N3 121.2(3) .
C34 C33 C38 117.0(3) .
C33 C34 H34 119.7 .
C35 C34 C33 120.7(3) .
C35 C34 H34 119.7 .
C34 C35 H35 119.1 .
C36 C35 C34 121.8(4) .
C36 C35 H35 119.1 .
C35 C36 H36 121.0 .
C37 C36 C35 118.0(3) .
C37 C36 H36 121.0 .
C36 C37 H37 119.4 .
C36 C37 C38 121.2(3) .
C38 C37 H37 119.4 .
C33 C38 H38 119.3 .
C37 C38 C33 121.4(3) .
C37 C38 H38 119.3 .
C40 C39 N4 119.5(3) .
C44 C39 N4 122.8(3) .
C44 C39 C40 117.7(3) .
C39 C40 H40 119.4 .
C41 C40 C39 121.2(3) .
C41 C40 H40 119.4 .
C40 C41 H41 119.7 .
C42 C41 C40 120.5(3) .
C42 C41 H41 119.7 .
C41 C42 H42 120.7 .
C43 C42 C41 118.6(3) .
C43 C42 H42 120.7 .
C42 C43 H43 119.3 .
C42 C43 C44 121.5(3) .
C44 C43 H43 119.3 .
C39 C44 H44 119.8 .
C43 C44 C39 120.4(3) .
C43 C44 H44 119.8 .
C46 C45 P3 124.3(2) .
C50 C45 P3 116.2(2) .
C50 C45 C46 119.5(3) .
C45 C46 H46 120.1 .
C47 C46 C45 119.7(3) .
C47 C46 H46 120.1 .
C46 C47 H47 119.7 .
C48 C47 C46 120.6(3) .
C48 C47 H47 119.7 .
C47 C48 H48 120.1 .
C47 C48 C49 119.8(3) .
C49 C48 H48 120.1 .
C48 C49 H49 120.0 .
C50 C49 C48 119.9(3) .
C50 C49 H49 120.0 .
C45 C50 H50 119.8 .
C49 C50 C45 120.3(3) .
C49 C50 H50 119.8 .
C52 C51 P4 115.7(2) .
C56 C51 P4 125.1(3) .
C56 C51 C52 119.3(3) .
C51 C52 H52 119.7 .
C53 C52 C51 120.5(3) .
C53 C52 H52 119.7 .
C52 C53 H53 120.3 .
C54 C53 C52 119.5(4) .
C54 C53 H53 120.3 .
C53 C54 H54 119.2 .
C53 C54 C55 121.5(4) .
C55 C54 H54 119.2 .
C54 C55 H55 120.0 .
C54 C55 C56 120.0(4) .
C56 C55 H55 120.0 .
C51 C56 C55 119.2(4) .
C51 C56 H56 120.4 .
C55 C56 H56 120.4 .
F1 P5 F6 85.40(19) .
F2 P5 F1 90.3(2) .
F2 P5 F6 84.9(3) .
F3 P5 F1 177.3(2) .
F3 P5 F2 87.7(3) .
F3 P5 F6 92.7(2) .
F4 P5 F1 89.1(2) .
F4 P5 F2 175.7(3) .
F4 P5 F3 92.8(2) .
F4 P5 F5 95.6(3) .
F4 P5 F6 90.8(3) .
F5 P5 F1 90.40(16) .
F5 P5 F2 88.7(2) .
F5 P5 F3 91.3(2) .
F5 P5 F6 172.3(3) .
C1S N1S C1S 180.0 3_566
N1S C1S C2S 173.1(13) .
C1S C2S H2SA 109.5 .
C1S C2S H2SB 109.5 .
C1S C2S H2SC 109.5 .
H2SA C2S H2SB 109.5 .
H2SA C2S H2SC 109.5 .
H2SB C2S H2SC 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 P1 2.2863(7) .
Rh1 P2 2.2662(7) .
Rh1 P3 2.2705(7) .
Rh1 P4 2.2716(7) .
P1 C1 1.875(3) .
P1 C2 1.876(3) .
P1 C21 1.824(3) .
P2 C3 1.853(3) .
P2 C4 1.893(3) .
P2 C27 1.821(3) .
P3 C6 1.874(3) .
P3 C7 1.888(3) .
P3 C45 1.824(3) .
P4 C5 1.890(3) .
P4 C8 1.862(3) .
P4 C51 1.826(3) .
N1 C1 1.456(3) .
N1 C3 1.465(3) .
N1 C9 1.432(3) .
N2 C2 1.450(4) .
N2 C4 1.443(4) .
N2 C15 1.413(4) .
N3 C5 1.454(4) .
N3 C6 1.453(4) .
N3 C33 1.399(4) .
N4 C7 1.454(4) .
N4 C8 1.464(4) .
N4 C39 1.416(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.396(4) .
C9 C14 1.396(4) .
C10 H10 0.9500 .
C10 C11 1.386(4) .
C11 H11 0.9500 .
C11 C12 1.385(4) .
C12 H12 0.9500 .
C12 C13 1.387(4) .
C13 H13 0.9500 .
C13 C14 1.384(4) .
C14 H14 0.9500 .
C15 C16 1.407(4) .
C15 C20 1.389(4) .
C16 H16 0.9500 .
C16 C17 1.385(5) .
C17 H17 0.9500 .
C17 C18 1.391(5) .
C18 H18 0.9500 .
C18 C19 1.372(5) .
C19 H19 0.9500 .
C19 C20 1.400(4) .
C20 H20 0.9500 .
C21 C22 1.392(5) .
C21 C26 1.394(5) .
C22 H22 0.9500 .
C22 C23 1.394(5) .
C23 H23 0.9500 .
C23 C24 1.362(6) .
C24 H24 0.9500 .
C24 C25 1.370(7) .
C25 H25 0.9500 .
C25 C26 1.402(6) .
C26 H26 0.9500 .
C27 C28 1.399(4) .
C27 C32 1.393(4) .
C28 H28 0.9500 .
C28 C29 1.384(5) .
C29 H29 0.9500 .
C29 C30 1.387(6) .
C30 H30 0.9500 .
C30 C31 1.379(5) .
C31 H31 0.9500 .
C31 C32 1.390(4) .
C32 H32 0.9500 .
C33 C34 1.398(5) .
C33 C38 1.403(4) .
C34 H34 0.9500 .
C34 C35 1.394(5) .
C35 H35 0.9500 .
C35 C36 1.379(5) .
C36 H36 0.9500 .
C36 C37 1.379(5) .
C37 H37 0.9500 .
C37 C38 1.387(5) .
C38 H38 0.9500 .
C39 C40 1.395(5) .
C39 C44 1.388(4) .
C40 H40 0.9500 .
C40 C41 1.382(5) .
C41 H41 0.9500 .
C41 C42 1.378(5) .
C42 H42 0.9500 .
C42 C43 1.372(5) .
C43 H43 0.9500 .
C43 C44 1.386(4) .
C44 H44 0.9500 .
C45 C46 1.394(4) .
C45 C50 1.393(4) .
C46 H46 0.9500 .
C46 C47 1.391(5) .
C47 H47 0.9500 .
C47 C48 1.375(5) .
C48 H48 0.9500 .
C48 C49 1.396(5) .
C49 H49 0.9500 .
C49 C50 1.383(4) .
C50 H50 0.9500 .
C51 C52 1.408(4) .
C51 C56 1.373(5) .
C52 H52 0.9500 .
C52 C53 1.381(5) .
C53 H53 0.9500 .
C53 C54 1.344(6) .
C54 H54 0.9500 .
C54 C55 1.379(7) .
C55 H55 0.9500 .
C55 C56 1.400(6) .
C56 H56 0.9500 .
P5 F1 1.595(3) .
P5 F2 1.579(4) .
P5 F3 1.560(3) .
P5 F4 1.535(4) .
P5 F5 1.543(3) .
P5 F6 1.618(4) .
N1S C1S 1.308(16) 3_566
N1S C1S 1.308(16) .
C1S C2S 1.426(18) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
