#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/16/7011673.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_7011673
loop_
_publ_author_name
'Baker, Murray V.'
'Brown, David H.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Formation of a caged rhodium complex via an intramolecular,
 metal-mediated [2 + 2 + 1] cycloaddition of alkynes and CO
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2595
_journal_paper_doi               10.1039/b202713e
_journal_year                    2002
_chemical_formula_sum            'C26 H42 F6 N4 O3 P Rh'
_chemical_formula_weight         706.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.826(2)
_cell_angle_beta                 92.569(2)
_cell_angle_gamma                118.094(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3790(10)
_cell_length_b                   10.6920(10)
_cell_length_c                   15.714(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    153
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      3.0
_cell_volume                     1458.9(3)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      153
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .027
_diffrn_reflns_av_sigmaI/netI    .036
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29011
_diffrn_reflns_theta_max         37.58
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .714
_exptl_absorpt_correction_T_max  .84
_exptl_absorpt_correction_T_min  .69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .12
_refine_diff_density_max         1.907
_refine_diff_density_min         -1.351
_refine_ls_goodness_of_fit_all   1.215
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     538
_refine_ls_number_reflns         12801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .043
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .028
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .047
_refine_ls_wR_factor_ref         .045
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         9.014
_reflns_Friedel_coverage         0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              -18
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_gt                12801
_reflns_number_total             14718
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b202713e.txt
_cod_data_source_block           dhb107
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C26 H42 F6 N4 O3 P1 Rh1'
_cod_database_code               7011673
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh .165503(12) 1.096459(13) .224200(7) .01327(4) Uani ? ? 1.00000 ? ?
N1 .13352(14) .96734(15) .31938(9) .0160(3) Uani ? ? 1.00000 ? ?
C11 .00330(18) .81253(18) .28343(11) .0187(4) Uani ? ? 1.00000 ? ?
C12 -.00570(18) .71040(19) .33867(12) .0211(5) Uani ? ? 1.00000 ? ?
C13 -.1662(2) .5873(2) .32791(14) .0262(6) Uani ? ? 1.00000 ? ?
C14 -.18124(18) .49061(18) .38291(12) .0206(5) Uani ? ? 1.00000 ? ?
C15 -.19558(17) .40863(18) .42593(11) .0194(4) Uani ? ? 1.00000 ? ?
C16 -.2127(2) .3059(2) .47624(14) .0258(5) Uani ? ? 1.00000 ? ?
C2 .27483(18) .96365(19) .33058(12) .0199(5) Uani ? ? 1.00000 ? ?
C3 .40916(18) 1.11801(19) .34850(11) .0196(4) Uani ? ? 1.00000 ? ?
N4 .39253(14) 1.19887(15) .28683(9) .0170(4) Uani ? ? 1.00000 ? ?
C41 .49346(18) 1.2063(2) .22042(12) .0216(5) Uani ? ? 1.00000 ? ?
C42 .4443(2) 1.0569(2) .14859(12) .0233(5) Uani ? ? 1.00000 ? ?
C43 .3275(2) 1.0169(2) .06716(11) .0220(5) Uani ? ? 1.00000 ? ?
C5 .42989(18) 1.35439(18) .33809(11) .0200(4) Uani ? ? 1.00000 ? ?
C6 .31598(18) 1.35366(19) .39571(11) .0208(4) Uani ? ? 1.00000 ? ?
N7 .15958(15) 1.25161(15) .34230(9) .0175(4) Uani ? ? 1.00000 ? ?
C71 .0983(2) 1.3443(2) .32120(12) .0226(5) Uani ? ? 1.00000 ? ?
C72 -.0460(2) 1.2604(2) .25105(12) .0248(5) Uani ? ? 1.00000 ? ?
C73 -.0261(2) 1.2242(2) .15353(12) .0252(5) Uani ? ? 1.00000 ? ?
C8 .06466(19) 1.15699(19) .39420(11) .0202(4) Uani ? ? 1.00000 ? ?
C9 .1142(2) 1.0490(2) .40626(11) .0202(4) Uani ? ? 1.00000 ? ?
C01 .04826(18) .89966(18) .08696(10) .0189(4) Uani ? ? 1.00000 ? ?
O01 .01233(16) .76452(15) .06672(9) .0253(4) Uani ? ? 1.00000 ? ?
C02 .19327(18) 1.02736(18) .08964(10) .0177(4) Uani ? ? 1.00000 ? ?
C03 .17884(18) 1.15969(18) .10736(10) .0187(4) Uani ? ? 1.00000 ? ?
C031 .2847(2) 1.3072(2) .09569(13) .0257(6) Uani ? ? 1.00000 ? ?
C04 .03358(18) 1.11948(19) .12850(10) .0183(4) Uani ? ? 1.00000 ? ?
C05 -.04143(18) .96654(18) .12461(10) .0188(4) Uani ? ? 1.00000 ? ?
C051 -.1981(2) .8772(2) .13687(12) .0247(5) Uani ? ? 1.00000 ? ?
P .55427(5) .79540(5) .34892(3) .02213(14) Uani ? ? 1.00000 ? ?
F1 .73205(16) .89069(19) .37511(12) .0475(6) Uani ? ? 1.00000 ? ?
F2 .5554(2) .8899(2) .28495(12) .0491(7) Uani ? ? 1.00000 ? ?
F3 .37671(16) .6981(2) .32339(13) .0520(7) Uani ? ? 1.00000 ? ?
F4 .55440(17) .70095(15) .41401(9) .0359(5) Uani ? ? 1.00000 ? ?
F5 .5649(2) .67807(18) .26789(10) .0427(6) Uani ? ? 1.00000 ? ?
F6 .5439(2) .91139(17) .43071(11) .0478(6) Uani ? ? 1.00000 ? ?
C0 .2001(3) .5888(3) .0439(2) .0431(10) Uani ? ? 1.00000 ? ?
N0 .2531(5) .6082(4) -.0384(3) .089(2) Uani ? ? 1.00000 ? ?
O1 .3779(7) .6484(12) -.0387(6) .281(7) Uani ? ? 1.00000 ? ?
O2 .1680(8) .5830(6) -.1027(3) .158(3) Uani ? ? 1.00000 ? ?
H11a .005(3) .767(3) .2217(16) .018(5) Uiso ? ? 1.00000 ? ?
H11b -.082(3) .825(3) .2867(18) .026(6) Uiso ? ? 1.00000 ? ?
H12a .029(3) .771(3) .4004(18) .026(6) Uiso ? ? 1.00000 ? ?
H12b .059(3) .663(3) .318(2) .038(8) Uiso ? ? 1.00000 ? ?
H13a -.204(3) .529(3) .266(2) .034(7) Uiso ? ? 1.00000 ? ?
H13b -.230(3) .623(3) .338(2) .036(7) Uiso ? ? 1.00000 ? ?
H16a -.237(4) .215(4) .439(2) .060(10) Uiso ? ? 1.00000 ? ?
H16b -.285(4) .293(4) .511(2) .047(9) Uiso ? ? 1.00000 ? ?
H16c -.125(4) .347(4) .517(2) .044(8) Uiso ? ? 1.00000 ? ?
H2a .267(3) .889(3) .2731(15) .014(5) Uiso ? ? 1.00000 ? ?
H2b .282(3) .931(3) .3805(17) .024(6) Uiso ? ? 1.00000 ? ?
H3a .495(3) 1.110(3) .3413(17) .025(6) Uiso ? ? 1.00000 ? ?
H3b .428(3) 1.182(3) .4089(17) .023(6) Uiso ? ? 1.00000 ? ?
H41a .592(3) 1.243(3) .2558(19) .031(7) Uiso ? ? 1.00000 ? ?
H41b .500(3) 1.278(3) .1930(18) .026(6) Uiso ? ? 1.00000 ? ?
H42a .406(3) .972(3) .1735(17) .021(6) Uiso ? ? 1.00000 ? ?
H42b .536(3) 1.061(3) .126(2) .034(7) Uiso ? ? 1.00000 ? ?
H43a .295(3) .912(3) .029(2) .038(8) Uiso ? ? 1.00000 ? ?
H43b .379(3) 1.086(3) .0319(19) .031(7) Uiso ? ? 1.00000 ? ?
H5a .427(3) 1.397(3) .2922(18) .029(7) Uiso ? ? 1.00000 ? ?
H5b .529(3) 1.410(3) .3759(17) .024(6) Uiso ? ? 1.00000 ? ?
H6a .334(3) 1.452(3) .4146(17) .022(6) Uiso ? ? 1.00000 ? ?
H6b .327(3) 1.323(3) .4472(16) .020(6) Uiso ? ? 1.00000 ? ?
H71a .172(3) 1.417(3) .2977(18) .029(7) Uiso ? ? 1.00000 ? ?
H71b .081(3) 1.393(3) .3780(17) .023(6) Uiso ? ? 1.00000 ? ?
H72a -.089(4) 1.325(4) .262(2) .044(8) Uiso ? ? 1.00000 ? ?
H72b -.122(3) 1.165(3) .2626(17) .024(6) Uiso ? ? 1.00000 ? ?
H73a .044(3) 1.322(3) .142(2) .040(8) Uiso ? ? 1.00000 ? ?
H73b -.125(3) 1.177(3) .1119(18) .030(7) Uiso ? ? 1.00000 ? ?
H8a -.037(3) 1.103(3) .3597(17) .023(6) Uiso ? ? 1.00000 ? ?
H8b .067(3) 1.219(3) .4534(18) .026(6) Uiso ? ? 1.00000 ? ?
H9a .204(3) 1.099(3) .4477(17) .025(6) Uiso ? ? 1.00000 ? ?
H9b .035(3) .973(3) .4291(17) .027(6) Uiso ? ? 1.00000 ? ?
H031a .381(3) 1.312(3) .081(2) .034(7) Uiso ? ? 1.00000 ? ?
H031b .305(3) 1.391(3) .149(2) .032(7) Uiso ? ? 1.00000 ? ?
H031c .239(3) 1.318(3) .048(2) .038(8) Uiso ? ? 1.00000 ? ?
H051a -.269(4) .877(4) .094(2) .050(9) Uiso ? ? 1.00000 ? ?
H051b -.217(4) .916(4) .200(2) .050(9) Uiso ? ? 1.00000 ? ?
H051c -.219(3) .773(3) .1250(19) .032(7) Uiso ? ? 1.00000 ? ?
H0a .158(3) .656(4) .053(2) .042(8) Uiso ? ? 1.00000 ? ?
H0b .311(5) .637(5) .089(3) .077(13) Uiso ? ? 1.00000 ? ?
H0c .123(4) .475(4) .028(2) .060(10) Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 52 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 84 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
F ? 0 12 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 8 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 6 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 2 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Rh ? 0 2 -1.287 .919 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Rh N4 . . . 81.89(5) ?
N1 Rh N7 . . . 80.72(6) ?
N1 Rh C01 . . . 100.36(6) ?
N1 Rh C02 . . . 124.49(7) ?
N1 Rh C03 . . . 163.61(6) ?
N1 Rh C04 . . . 138.68(6) ?
N1 Rh C05 . . . 104.63(6) ?
N4 Rh N7 . . . 83.08(6) ?
N4 Rh C01 . . . 125.41(6) ?
N4 Rh C02 . . . 96.96(6) ?
N4 Rh C03 . . . 103.31(6) ?
N4 Rh C04 . . . 139.20(6) ?
N4 Rh C05 . . . 162.19(6) ?
N7 Rh C01 . . . 151.48(6) ?
N7 Rh C02 . . . 154.65(7) ?
N7 Rh C03 . . . 115.13(7) ?
N7 Rh C04 . . . 97.34(7) ?
N7 Rh C05 . . . 114.12(7) ?
C01 Rh C02 . . . 37.71(5) ?
C01 Rh C03 . . . 63.84(6) ?
C01 Rh C04 . . . 62.93(7) ?
C01 Rh C05 . . . 37.69(7) ?
C02 Rh C03 . . . 40.03(8) ?
C02 Rh C04 . . . 66.18(8) ?
C02 Rh C05 . . . 65.58(6) ?
C03 Rh C04 . . . 39.85(7) ?
C03 Rh C05 . . . 66.06(6) ?
C04 Rh C05 . . . 38.58(7) ?
Rh N1 C11 . . . 112.48(11) ?
Rh N1 C2 . . . 103.29(10) ?
Rh N1 C9 . . . 109.16(12) ?
C11 N1 C2 . . . 110.57(15) ?
C11 N1 C9 . . . 109.94(12) ?
C2 N1 C9 . . . 111.25(13) ?
N1 C11 C12 . . . 114.10(14) ?
N1 C11 H11a . . . 110.0(13) ?
N1 C11 H11b . . . 104.9(14) ?
C12 C11 H11a . . . 109.1(19) ?
C12 C11 H11b . . . 107.7(19) ?
H11a C11 H11b . . . 111(2) ?
C11 C12 C13 . . . 111.03(17) ?
C11 C12 H12a . . . 107(2) ?
C11 C12 H12b . . . 109(2) ?
C13 C12 H12a . . . 108.4(16) ?
C13 C12 H12b . . . 109.6(14) ?
H12a C12 H12b . . . 111(3) ?
C12 C13 C14 . . . 113.00(18) ?
C12 C13 H13a . . . 108.6(17) ?
C12 C13 H13b . . . 113.0(17) ?
C14 C13 H13a . . . 110(2) ?
C14 C13 H13b . . . 111(2) ?
H13a C13 H13b . . . 100(3) ?
C13 C14 C15 . . . 178.36(15) ?
C14 C15 C16 . . . 178.4(2) ?
C15 C16 H16a . . . 111(3) ?
C15 C16 H16b . . . 113(3) ?
C15 C16 H16c . . . 109(2) ?
H16a C16 H16b . . . 108(3) ?
H16a C16 H16c . . . 111(4) ?
H16b C16 H16c . . . 104(3) ?
N1 C2 C3 . . . 111.10(17) ?
N1 C2 H2a . . . 104.9(16) ?
N1 C2 H2b . . . 110(2) ?
C3 C2 H2a . . . 113.1(12) ?
C3 C2 H2b . . . 107.5(12) ?
H2a C2 H2b . . . 111(2) ?
C2 C3 N4 . . . 112.87(14) ?
C2 C3 H3a . . . 109.8(16) ?
C2 C3 H3b . . . 112.3(15) ?
N4 C3 H3a . . . 108(2) ?
N4 C3 H3b . . . 106(2) ?
H3a C3 H3b . . . 107(2) ?
Rh N4 C3 . . . 110.44(9) ?
Rh N4 C41 . . . 112.76(9) ?
Rh N4 C5 . . . 103.34(12) ?
C3 N4 C41 . . . 109.80(17) ?
C3 N4 C5 . . . 111.42(13) ?
C41 N4 C5 . . . 108.94(13) ?
N4 C41 C42 . . . 114.40(13) ?
N4 C41 H41a . . . 105.9(18) ?
N4 C41 H41b . . . 108(2) ?
C42 C41 H41a . . . 110(2) ?
C42 C41 H41b . . . 110.2(15) ?
H41a C41 H41b . . . 109(2) ?
C41 C42 C43 . . . 114.9(2) ?
C41 C42 H42a . . . 112.3(14) ?
C41 C42 H42b . . . 108.0(14) ?
C43 C42 H42a . . . 108.5(14) ?
C43 C42 H42b . . . 108.4(17) ?
H42a C42 H42b . . . 104(3) ?
C42 C43 C02 . . . 115.24(15) ?
C42 C43 H43a . . . 107(2) ?
C42 C43 H43b . . . 107.3(16) ?
C02 C43 H43a . . . 110(2) ?
C02 C43 H43b . . . 109(2) ?
H43a C43 H43b . . . 108(3) ?
N4 C5 C6 . . . 111.35(13) ?
N4 C5 H5a . . . 103.6(17) ?
N4 C5 H5b . . . 111(2) ?
C6 C5 H5a . . . 110(2) ?
C6 C5 H5b . . . 109.5(17) ?
H5a C5 H5b . . . 111(2) ?
C5 C6 N7 . . . 111.17(13) ?
C5 C6 H6a . . . 105.8(17) ?
C5 C6 H6b . . . 111.1(19) ?
N7 C6 H6a . . . 109.3(17) ?
N7 C6 H6b . . . 109.1(12) ?
H6a C6 H6b . . . 110(2) ?
Rh N7 C6 . . . 108.21(12) ?
Rh N7 C71 . . . 113.84(10) ?
Rh N7 C8 . . . 105.31(10) ?
C6 N7 C71 . . . 108.95(13) ?
C6 N7 C8 . . . 110.13(14) ?
C71 N7 C8 . . . 110.32(16) ?
N7 C71 C72 . . . 116.12(15) ?
N7 C71 H71a . . . 107(2) ?
N7 C71 H71b . . . 106(2) ?
C72 C71 H71a . . . 106.5(17) ?
C72 C71 H71b . . . 108.8(16) ?
H71a C71 H71b . . . 112(2) ?
C71 C72 C73 . . . 114.97(18) ?
C71 C72 H72a . . . 105.0(16) ?
C71 C72 H72b . . . 111.4(17) ?
C73 C72 H72a . . . 110(2) ?
C73 C72 H72b . . . 109.8(14) ?
H72a C72 H72b . . . 105(3) ?
C72 C73 C04 . . . 114.6(2) ?
C72 C73 H73a . . . 108.4(17) ?
C72 C73 H73b . . . 109.8(18) ?
C04 C73 H73a . . . 109(2) ?
C04 C73 H73b . . . 107(2) ?
H73a C73 H73b . . . 108(3) ?
N7 C8 C9 . . . 110.92(16) ?
N7 C8 H8a . . . 106.3(17) ?
N7 C8 H8b . . . 111.0(16) ?
C9 C8 H8a . . . 110(2) ?
C9 C8 H8b . . . 110(2) ?
H8a C8 H8b . . . 109(2) ?
N1 C9 C8 . . . 111.76(15) ?
N1 C9 H9a . . . 109(2) ?
N1 C9 H9b . . . 108.2(16) ?
C8 C9 H9a . . . 111(2) ?
C8 C9 H9b . . . 108(2) ?
H9a C9 H9b . . . 109(2) ?
Rh C01 O01 . . . 131.37(14) ?
Rh C01 C02 . . . 62.63(7) ?
Rh C01 C05 . . . 64.51(7) ?
O01 C01 C02 . . . 128.0(2) ?
O01 C01 C05 . . . 126.68(15) ?
C02 C01 C05 . . . 104.94(15) ?
Rh C02 C43 . . . 122.94(12) ?
Rh C02 C01 . . . 79.66(9) ?
Rh C02 C03 . . . 68.77(9) ?
C43 C02 C01 . . . 124.83(18) ?
C43 C02 C03 . . . 126.21(14) ?
C01 C02 C03 . . . 108.62(17) ?
Rh C03 C02 . . . 71.20(10) ?
Rh C03 C031 . . . 128.48(10) ?
Rh C03 C04 . . . 70.98(11) ?
C02 C03 C031 . . . 127.71(18) ?
C02 C03 C04 . . . 107.13(14) ?
C031 C03 C04 . . . 124.8(2) ?
C03 C031 H031a . . . 112(2) ?
C03 C031 H031b . . . 111.1(18) ?
C03 C031 H031c . . . 107.8(17) ?
H031a C031 H031b . . . 111(2) ?
H031a C031 H031c . . . 108(3) ?
H031b C031 H031c . . . 107(3) ?
Rh C04 C73 . . . 122.59(11) ?
Rh C04 C03 . . . 69.17(11) ?
Rh C04 C05 . . . 72.90(12) ?
C73 C04 C03 . . . 124.98(16) ?
C73 C04 C05 . . . 125.71(16) ?
C03 C04 C05 . . . 109.28(19) ?
Rh C05 C01 . . . 77.80(9) ?
Rh C05 C04 . . . 68.52(9) ?
Rh C05 C051 . . . 129.36(12) ?
C01 C05 C04 . . . 108.21(15) ?
C01 C05 C051 . . . 123.78(16) ?
C04 C05 C051 . . . 126.8(2) ?
C05 C051 H051a . . . 111(2) ?
C05 C051 H051b . . . 114.4(16) ?
C05 C051 H051c . . . 106.6(18) ?
H051a C051 H051b . . . 106(3) ?
H051a C051 H051c . . . 108(3) ?
H051b C051 H051c . . . 110(3) ?
F1 P F2 . . . 90.19(11) ?
F1 P F3 . . . 179.04(14) ?
F1 P F4 . . . 89.41(10) ?
F1 P F5 . . . 89.86(10) ?
F1 P F6 . . . 90.06(10) ?
F2 P F3 . . . 90.73(11) ?
F2 P F4 . . . 179.56(8) ?
F2 P F5 . . . 90.46(11) ?
F2 P F6 . . . 90.32(11) ?
F3 P F4 . . . 89.67(10) ?
F3 P F5 . . . 89.86(10) ?
F3 P F6 . . . 90.21(10) ?
F4 P F5 . . . 89.72(10) ?
F4 P F6 . . . 89.50(10) ?
F5 P F6 . . . 179.22(11) ?
N0 C0 H0a . . . 99(2) ?
N0 C0 H0b . . . 98(2) ?
N0 C0 H0c . . . 105(2) ?
H0a C0 H0b . . . 114(3) ?
H0a C0 H0c . . . 116(3) ?
H0b C0 H0c . . . 119(4) ?
C0 N0 O1 . . . 117.9(7) ?
C0 N0 O2 . . . 119.6(5) ?
O1 N0 O2 . . . 122.5(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh N1 . . 2.2187(16) ?
Rh N4 . . 2.1284(14) ?
Rh N7 . . 2.1750(15) ?
Rh C01 . . 2.3643(14) ?
Rh C02 . . 2.1344(16) ?
Rh C03 . . 2.1017(19) ?
Rh C04 . . 2.126(2) ?
Rh C05 . . 2.1835(15) ?
N1 C11 . . 1.4938(17) ?
N1 C2 . . 1.489(3) ?
N1 C9 . . 1.499(2) ?
C11 C12 . . 1.533(3) ?
C11 H11a . . .97(2) ?
C11 H11b . . .96(4) ?
C12 C13 . . 1.527(2) ?
C12 H12a . . .96(2) ?
C12 H12b . . 1.03(4) ?
C13 C14 . . 1.469(3) ?
C13 H13a . . .96(3) ?
C13 H13b . . .90(4) ?
C14 C15 . . 1.199(3) ?
C15 C16 . . 1.462(3) ?
C16 H16a . . .90(4) ?
C16 H16b . . .93(4) ?
C16 H16c . . .93(3) ?
C2 C3 . . 1.519(2) ?
C2 H2a . . 1.01(2) ?
C2 H2b . . .95(3) ?
C3 N4 . . 1.507(3) ?
C3 H3a . . .94(3) ?
C3 H3b . . .97(2) ?
N4 C41 . . 1.502(2) ?
N4 C5 . . 1.498(2) ?
C41 C42 . . 1.531(3) ?
C41 H41a . . .98(3) ?
C41 H41b . . .95(4) ?
C42 C43 . . 1.544(3) ?
C42 H42a . . .99(3) ?
C42 H42b . . 1.01(4) ?
C43 C02 . . 1.500(3) ?
C43 H43a . . 1.01(3) ?
C43 H43b . . 1.00(3) ?
C5 C6 . . 1.519(3) ?
C5 H5a . . .95(3) ?
C5 H5b . . .97(2) ?
C6 N7 . . 1.5070(19) ?
C6 H6a . . .94(3) ?
C6 H6b . . .97(3) ?
N7 C71 . . 1.497(3) ?
N7 C8 . . 1.488(2) ?
C71 C72 . . 1.530(3) ?
C71 H71a . . .97(3) ?
C71 H71b . . .98(3) ?
C72 C73 . . 1.530(3) ?
C72 H72a . . .97(4) ?
C72 H72b . . 1.02(3) ?
C73 C04 . . 1.497(4) ?
C73 H73a . . 1.03(3) ?
C73 H73b . . 1.01(3) ?
C8 C9 . . 1.515(3) ?
C8 H8a . . .98(3) ?
C8 H8b . . .99(3) ?
C9 H9a . . .94(3) ?
C9 H9b . . 1.01(3) ?
C01 O01 . . 1.255(2) ?
C01 C02 . . 1.470(2) ?
C01 C05 . . 1.479(3) ?
C02 C03 . . 1.450(3) ?
C03 C031 . . 1.504(3) ?
C03 C04 . . 1.441(3) ?
C031 H031a . . 1.01(4) ?
C031 H031b . . .99(3) ?
C031 H031c . . .93(4) ?
C04 C05 . . 1.425(3) ?
C05 C051 . . 1.501(2) ?
C051 H051a . . .97(4) ?
C051 H051b . . 1.04(4) ?
C051 H051c . . .99(4) ?
P F1 . . 1.5996(14) ?
P F2 . . 1.594(2) ?
P F3 . . 1.5980(15) ?
P F4 . . 1.6112(19) ?
P F5 . . 1.5916(19) ?
P F6 . . 1.589(2) ?
C0 N0 . . 1.454(6) ?
C0 H0a . . .99(4) ?
C0 H0b . . 1.13(4) ?
C0 H0c . . 1.05(3) ?
N0 O1 . . 1.158(9) ?
N0 O2 . . 1.195(8) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Rh C11 3.1127(18) . . ?
Rh C2 2.943(2) . . ?
Rh C3 3.007(2) . . ?
Rh C41 3.0427(18) . . ?
Rh C42 3.342(2) . . ?
Rh C43 3.207(2) . . ?
Rh C5 2.8714(13) . . ?
Rh C6 3.0083(15) . . ?
Rh C71 3.099(2) . . ?
Rh C72 3.376(3) . . ?
Rh C73 3.192(3) . . ?
Rh C8 2.9419(18) . . ?
Rh C9 3.0580(18) . . ?
Rh O01 3.3296(12) . . ?
Rh C031 3.258(2) . . ?
Rh C051 3.3432(17) . . ?
Rh H5a 2.93(2) . . ?
N1 C12 2.540(2) . . ?
N1 C3 2.481(2) . . ?
N1 N4 2.8496(18) . . ?
N1 C6 3.461(2) . . ?
N1 N7 2.846(2) . . ?
N1 C8 2.495(3) . . ?
N1 C01 3.521(2) . . ?
N1 O01 3.8243(18) . . ?
N1 C05 3.484(2) . . ?
N1 F1 4.035(2) . '1 455' ?
N1 H11a 2.04(2) . . ?
N1 H11b 1.97(2) . . ?
N1 H12a 2.56(3) . . ?
N1 H12b 2.96(4) . . ?
N1 H2a 2.00(3) . . ?
N1 H2b 2.02(3) . . ?
N1 H3b 2.82(2) . . ?
N1 H8a 2.77(4) . . ?
N1 H9a 2.01(2) . . ?
N1 H9b 2.05(3) . . ?
C11 C13 2.523(3) . . ?
C11 C2 2.452(2) . . ?
C11 C9 2.450(2) . . ?
C11 O01 3.324(2) . . ?
C11 F1 3.559(3) . '1 455' ?
C11 H12a 2.03(3) . . ?
C11 H12b 2.11(4) . . ?
C11 H2a 2.49(3) . . ?
C11 H9b 2.39(3) . . ?
C12 C14 2.498(3) . . ?
C12 C2 2.934(2) . . ?
C12 H11a 2.07(3) . . ?
C12 H11b 2.04(4) . . ?
C12 H13a 2.05(2) . . ?
C12 H13b 2.06(3) . . ?
C13 C15 2.668(3) . . ?
C13 F5 3.522(4) . '1 455' ?
C13 O2 3.537(5) . '2 565' ?
C13 H12a 2.04(2) . . ?
C13 H12b 2.11(3) . . ?
C14 C16 2.660(3) . . ?
C14 H13a 2.02(4) . . ?
C14 H13b 1.98(4) . . ?
C15 H16a 1.98(5) . . ?
C15 H16b 2.02(4) . . ?
C15 H16c 1.97(4) . . ?
C16 F3 3.646(3) . '2 566' ?
C16 F6 3.598(2) . '1 445' ?
C2 N4 2.521(2) . . ?
C2 C9 2.466(3) . . ?
C2 F2 3.417(3) . . ?
C2 F3 3.444(3) . . ?
C2 F6 3.480(3) . . ?
C2 H3a 2.04(2) . . ?
C2 H3b 2.09(2) . . ?
C2 H9a 2.40(3) . . ?
C3 C41 2.461(3) . . ?
C3 C5 2.483(3) . . ?
C3 N7 3.506(3) . . ?
C3 F2 3.409(3) . . ?
C3 F4 3.648(2) . '2 676' ?
C3 F6 3.595(3) . '2 676' ?
C3 F6 3.565(3) . . ?
C3 H2a 2.13(2) . . ?
C3 H2b 2.02(3) . . ?
N4 C42 2.549(3) . . ?
N4 C43 3.358(2) . . ?
N4 C6 2.492(3) . . ?
N4 N7 2.854(2) . . ?
N4 C9 3.479(2) . . ?
N4 C02 3.1916(19) . . ?
N4 C03 3.318(2) . . ?
N4 F2 4.357(3) . . ?
N4 H2a 2.87(3) . . ?
N4 H3a 2.01(4) . . ?
N4 H3b 2.00(3) . . ?
N4 H41a 2.01(3) . . ?
N4 H41b 2.01(3) . . ?
N4 H42a 2.68(3) . . ?
N4 H5a 1.96(3) . . ?
N4 H5b 2.06(2) . . ?
N4 H6b 2.80(3) . . ?
C41 C43 2.591(2) . . ?
C41 C5 2.441(3) . . ?
C41 O1 3.607(11) . '2 675' ?
C41 H3a 2.38(3) . . ?
C41 H42a 2.12(3) . . ?
C41 H42b 2.08(3) . . ?
C41 H5a 2.48(4) . . ?
C42 C02 2.570(3) . . ?
C42 F2 3.575(4) . . ?
C42 H41a 2.08(2) . . ?
C42 H41b 2.06(3) . . ?
C42 H43a 2.08(3) . . ?
C42 H43b 2.07(3) . . ?
C43 C01 2.632(3) . . ?
C43 O01 3.108(2) . . ?
C43 C03 2.631(3) . . ?
C43 O1 3.604(9) . '2 675' ?
C43 H42a 2.08(3) . . ?
C43 H42b 2.10(3) . . ?
C5 N7 2.497(2) . . ?
C5 F4 3.148(2) . '1 565' ?
C5 F5 3.561(3) . '1 565' ?
C5 H3b 2.37(3) . . ?
C5 H41b 2.48(3) . . ?
C5 H6a 1.99(3) . . ?
C5 H6b 2.08(3) . . ?
C6 C71 2.445(3) . . ?
C6 C8 2.455(2) . . ?
C6 C9 2.985(2) . . ?
C6 F4 3.516(3) . '2 676' ?
C6 F4 3.276(2) . '1 565' ?
C6 H5a 2.06(3) . . ?
C6 H5b 2.06(3) . . ?
N7 C72 2.569(3) . . ?
N7 C73 3.333(3) . . ?
N7 C9 2.474(3) . . ?
N7 C03 3.610(2) . . ?
N7 C04 3.230(2) . . ?
N7 C05 3.6578(18) . . ?
N7 F3 4.314(3) . '1 565' ?
N7 H5a 2.74(3) . . ?
N7 H6a 2.02(2) . . ?
N7 H6b 2.04(3) . . ?
N7 H71a 2.01(4) . . ?
N7 H71b 2.01(3) . . ?
N7 H72b 2.74(3) . . ?
N7 H8a 2.00(2) . . ?
N7 H8b 2.06(3) . . ?
N7 H9a 2.77(3) . . ?
C71 C73 2.581(2) . . ?
C71 C8 2.450(3) . . ?
C71 F3 3.506(2) . '1 565' ?
C71 H6a 2.37(3) . . ?
C71 H72a 2.01(4) . . ?
C71 H72b 2.13(2) . . ?
C72 C04 2.548(3) . . ?
C72 O2 3.684(8) . '2 575' ?
C72 H71a 2.03(2) . . ?
C72 H71b 2.07(2) . . ?
C72 H73a 2.09(3) . . ?
C72 H73b 2.10(3) . . ?
C73 O01 3.501(3) . '2 575' ?
C73 C03 2.606(3) . . ?
C73 C05 2.600(3) . . ?
C73 O2 3.264(9) . '2 575' ?
C73 H72a 2.07(4) . . ?
C73 H72b 2.11(3) . . ?
C8 F1 3.214(2) . '1 455' ?
C8 H6b 2.40(2) . . ?
C8 H9a 2.05(4) . . ?
C8 H9b 2.06(3) . . ?
C9 F1 3.489(3) . '2 676' ?
C9 F1 3.452(2) . '1 455' ?
C9 H11b 2.49(2) . . ?
C9 H8a 2.07(4) . . ?
C9 H8b 2.07(4) . . ?
C01 C03 2.372(2) . . ?
C01 C04 2.352(3) . . ?
C01 C051 2.628(3) . . ?
O01 C02 2.451(2) . . ?
O01 C03 3.590(2) . . ?
O01 C031 3.560(3) . '2 575' ?
O01 C04 3.564(3) . . ?
O01 C04 3.681(3) . '2 575' ?
O01 C05 2.445(3) . . ?
O01 C051 3.074(3) . . ?
O01 C0 3.259(4) . . ?
O01 C0 3.256(3) . '2 565' ?
O01 N0 3.509(4) . '2 565' ?
O01 N0 3.829(6) . . ?
O01 O1 4.254(8) . '2 565' ?
O01 O2 3.763(7) . . ?
O01 O2 3.499(6) . '2 565' ?
O01 H11a 2.43(3) . . ?
O01 H43a 2.78(3) . . ?
O01 H73a 3.12(3) . '2 575' ?
O01 H73b 3.19(3) . '2 575' ?
O01 H031c 2.72(3) . '2 575' ?
O01 H051c 2.64(4) . . ?
O01 H0a 2.29(4) . . ?
O01 H0c 2.28(3) . '2 565' ?
C02 C031 2.652(3) . . ?
C02 C04 2.326(3) . . ?
C02 C05 2.339(3) . . ?
C02 H43a 2.07(4) . . ?
C02 H43b 2.06(3) . . ?
C03 C05 2.337(2) . . ?
C03 H031a 2.10(3) . . ?
C03 H031b 2.08(3) . . ?
C03 H031c 2.00(4) . . ?
C031 C04 2.609(2) . . ?
C031 O1 3.496(9) . '2 675' ?
C04 C051 2.616(2) . . ?
C04 H73a 2.08(4) . . ?
C04 H73b 2.03(4) . . ?
C05 H051a 2.06(4) . . ?
C05 H051b 2.15(4) . . ?
C05 H051c 2.02(3) . . ?
C051 F2 3.561(3) . '1 455' ?
C051 F5 3.548(3) . '1 455' ?
F1 F2 2.262(3) . . ?
F1 F3 3.198(2) . . ?
F1 F4 2.259(2) . . ?
F1 F5 2.2538(18) . . ?
F1 F6 2.256(3) . . ?
F1 H11b 2.68(3) . '1 655' ?
F1 H13b 2.99(4) . '1 655' ?
F1 H8a 2.48(2) . '1 655' ?
F1 H9a 2.79(3) . '2 676' ?
F1 H9b 2.85(3) . '1 655' ?
F1 H051b 2.88(4) . '1 655' ?
F2 F3 2.272(3) . . ?
F2 F4 3.205(3) . . ?
F2 F5 2.262(3) . . ?
F2 F6 2.257(3) . . ?
F2 H2a 2.99(3) . . ?
F2 H3a 2.67(3) . . ?
F2 H42a 2.84(3) . . ?
F2 H051b 2.70(4) . '1 655' ?
F3 F4 2.263(3) . . ?
F3 F5 2.253(3) . . ?
F3 F6 2.258(2) . . ?
F3 H12b 3.14(4) . . ?
F3 H16b 2.80(4) . '2 566' ?
F3 H2a 3.00(3) . . ?
F3 H2b 3.04(4) . . ?
F3 H71a 2.65(3) . '1 545' ?
F4 F5 2.259(2) . . ?
F4 F6 2.253(3) . . ?
F4 H13b 2.94(4) . '1 655' ?
F4 H16b 3.10(4) . '2 566' ?
F4 H3b 2.70(3) . '2 676' ?
F4 H5a 2.92(3) . '1 545' ?
F4 H5b 2.89(3) . '1 545' ?
F4 H6a 2.57(2) . '1 545' ?
F4 H6b 2.58(3) . '2 676' ?
F4 H9a 2.77(2) . '2 676' ?
F5 F6 3.180(3) . . ?
F5 H13b 2.72(4) . '1 655' ?
F5 H5a 2.79(3) . '1 545' ?
F5 H031b 3.00(2) . '1 545' ?
F5 H051b 2.99(4) . '1 655' ?
F6 F6 2.975(3) . '2 676' ?
F6 H16a 2.92(4) . '1 665' ?
F6 H16b 2.92(3) . '2 566' ?
F6 H2b 2.91(3) . . ?
F6 H2b 3.00(2) . '2 676' ?
F6 H3a 3.04(4) . . ?
F6 H3b 2.99(3) . '2 676' ?
C0 O1 2.242(9) . . ?
C0 O2 2.293(6) . . ?
C0 O2 3.660(8) . '2 565' ?
N0 H43a 2.95(4) . . ?
N0 H0a 1.88(4) . . ?
N0 H0b 1.96(5) . . ?
N0 H0c 2.00(4) . . ?
O1 O2 2.063(11) . . ?
O1 H41b 2.90(3) . '2 675' ?
O1 H43b 2.74(3) . '2 675' ?
O1 H031a 2.49(3) . '2 675' ?
O1 H0a 2.78(4) . . ?
O1 H0b 2.17(5) . . ?
O1 H0c 2.85(4) . . ?
O2 H13a 2.66(3) . '2 565' ?
O2 H43a 3.17(3) . . ?
O2 H72a 3.12(4) . '2 575' ?
O2 H73a 2.92(4) . '2 575' ?
O2 H73b 2.85(4) . '2 575' ?
O2 H0a 2.40(3) . . ?
O2 H0b 3.08(5) . . ?
O2 H0c 2.56(4) . . ?
O2 H0c 3.14(4) . '2 565' ?
H11a H11b 1.59(4) . . ?
H12a H12b 1.64(5) . . ?
H13a H13b 1.43(5) . . ?
H16a H16b 1.48(6) . . ?
H16a H16c 1.51(4) . . ?
H16b H16c 1.47(5) . . ?
H2a H2b 1.61(3) . . ?
H3a H3b 1.54(4) . . ?
H41a H41b 1.57(5) . . ?
H42a H42b 1.58(4) . . ?
H43a H43b 1.62(5) . . ?
H5a H5b 1.59(4) . . ?
H6a H6b 1.57(5) . . ?
H71a H71b 1.61(4) . . ?
H72a H72b 1.58(5) . . ?
H73a H73b 1.64(3) . . ?
H8a H8b 1.59(3) . . ?
H9a H9b 1.59(3) . . ?
H031a H031b 1.65(5) . . ?
H031a H031c 1.58(5) . . ?
H031b H031c 1.54(4) . . ?
H051a H051b 1.60(5) . . ?
H051a H051c 1.59(6) . . ?
H051b H051c 1.67(5) . . ?
H0a H0b 1.77(7) . . ?
H0a H0c 1.73(6) . . ?
H0b H0c 1.88(4) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
