#------------------------------------------------------------------------------
#$Date: 2023-11-08 02:00:57 +0200 (Wed, 08 Nov 2023) $
#$Revision: 287477 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714411.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_7714411
loop_
_publ_author_name
'Kiseleva, Marina A.'
'Andrei, Churakov'
'Taydakov, Ilya V.'
'Metlin, Mikhail T.'
'Kozyukhin, Sergey'
'Bezzubov, Stanislav'
_publ_section_title
;
 Aggregation-induced emission of cyclometalated rhodium(III) and
 iridium(III) phenylpyridine complexes with ancillary 1,3-diketones
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02651E
_journal_year                    2023
_chemical_formula_moiety         'C30 H20 F3 N2 O2 Rh S'
_chemical_formula_sum            'C30 H20 F3 N2 O2 Rh S'
_chemical_formula_weight         632.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-29
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2021-06-29 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.9990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4022(5)
_cell_length_b                   20.3286(6)
_cell_length_c                   17.4956(6)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.37
_cell_volume                     5042.5(3)
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58653
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_min         2.004
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1049 before and 0.0498 after correction.
The Ratio of minimum to maximum transmission is 0.9044.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       plate
_exptl_crystal_F_000             2544
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, hexane'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.531
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         12448
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0330P)²+7.8584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10248
_reflns_number_total             12448
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02651e2.cif
_cod_data_source_block           mk52
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7714411
_shelx_shelxl_version_number     2018/3
_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   0.960
_shelx_estimated_absorpt_t_min   0.847
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C31-C00S
 1.462 with sigma of 0.001
 C025-C005
 1.41 with sigma of 0.005
 C33-C32
 1.36 with sigma of 0.005
 C01K-C025
 2.3 with sigma of 0.02
 C34-C32
 1.4 with sigma of 0.005
 C01K-C005
 1.38 with sigma of 0.001
 C005-C026
 2.3 with sigma of 0.01
 S4-C31 = S4-C33
 1.71 with sigma of 0.005
 C34-C31
 1.38 with sigma of 0.001
 C026-C025
 1.36 with sigma of 0.005
 S004-C026
 1.7 with sigma of 0.02
 S004-C026 = S004-C01K
 1.69 with sigma of 0.001
 C01K-C00S
 1.462 with sigma of 0.001
 C01K-C00S \\sim C31-C00S
 with sigma of 0.005
 S004-C01K \\sim S004-C026 \\sim S4-C31 \\sim S4-C33
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(S004) = Uanis(C005) = Uanis(C025) = Uanis(C026) = Uanis(C32) = Uanis(C31)
= Uanis(S4) = Uanis(C33) = Uanis(C34) = Uanis(C01K)
4. Others
 Fixed Sof: S004(0.5) C005(0.5) H005(0.5) C01K(0.5) C025(0.5) H025(0.5)
 C026(0.5) H026(0.5) C32(0.5) H32(0.5) C31(0.5) S4(0.5) C33(0.5) H33(0.5)
 C34(0.5) H34(0.5)
 Fixed X: C01K(0.76845)
 Fixed Y: C01K(0.395161)
 Fixed Z: C01K(0.52062)
5.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C3(H3), C00T(H00T), C2(H2), C28(H28), C012(H012), C013(H013),
 C13(H13), C015(H015), C016(H016), C8(H8), C018(H018), C019(H019), C01A(H01A),
 C5(H5), C01E(H01E), C01F(H01F), C22(H22), C10(H10), C25(H25), C16(H16),
 C01N(H01N), C14(H14), C01P(H01P), C20(H20), C01R(H01R), C29(H29), C30(H30),
 C4(H4), C01V(H01V), C11(H11), C9(H9), C15(H15), C020(H020), C19(H19), C21(H21),
  C023(H023), C024(H024), C025(H025), C026(H026), C32(H32), C33(H33), C34(H34)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh01 Rh 0.61939(2) 0.21639(2) 0.54698(2) 0.01597(5) Uani 1 1 d . . . . .
Rh1 Rh 0.14096(2) 0.22987(2) 0.29262(2) 0.01671(6) Uani 1 1 d . . . . .
S1 S -0.10537(5) 0.36712(3) 0.32811(5) 0.02452(15) Uani 1 1 d . . . . .
S004 S 0.76170(13) 0.47876(4) 0.51176(13) 0.0256(2) Uani 0.5 1 d D . P A 1
C005 C 0.8559(3) 0.3755(3) 0.5249(6) 0.0256(2) Uani 0.5 1 d D . P A 1
H005 H 0.872738 0.330349 0.527602 0.031 Uiso 0.5 1 calc R U P A 1
O006 O 0.52425(13) 0.29500(9) 0.55144(12) 0.0220(4) Uani 1 1 d . . . . .
O007 O 0.70670(13) 0.29357(9) 0.52739(12) 0.0202(4) Uani 1 1 d . . . . .
O2 O 0.05632(14) 0.30411(9) 0.31787(12) 0.0226(4) Uani 1 1 d . . . . .
O1 O 0.23804(13) 0.30920(9) 0.29308(12) 0.0230(4) Uani 1 1 d . . . . .
F1 F 0.29690(13) 0.47375(8) 0.32247(12) 0.0374(4) Uani 1 1 d . . . . .
F00B F 0.38455(13) 0.37075(9) 0.54060(15) 0.0483(6) Uani 1 1 d . . . . .
F3 F 0.37366(13) 0.39089(9) 0.30419(15) 0.0477(6) Uani 1 1 d . . . . .
F2 F 0.25960(16) 0.43363(10) 0.20109(13) 0.0476(5) Uani 1 1 d . . . . .
F00E F 0.43686(16) 0.44684(11) 0.48740(15) 0.0571(7) Uani 1 1 d . . . . .
N00F N 0.67825(16) 0.22374(10) 0.67323(14) 0.0180(4) Uani 1 1 d . . . . .
N00G N 0.55581(15) 0.20584(10) 0.42152(14) 0.0181(4) Uani 1 1 d . . . . .
N1 N 0.20538(15) 0.20909(11) 0.41535(14) 0.0188(5) Uani 1 1 d . . . . .
N2 N 0.07936(16) 0.24136(11) 0.16647(14) 0.0202(5) Uani 1 1 d . . . . .
F00J F 0.49245(16) 0.43394(12) 0.61792(15) 0.0609(7) Uani 1 1 d . . . . .
C00K C 0.70131(19) 0.14684(12) 0.53235(17) 0.0188(5) Uani 1 1 d . . . . .
C1 C 0.05333(18) 0.16178(12) 0.30094(17) 0.0185(5) Uani 1 1 d . . . . .
C18 C 0.11949(19) 0.20536(13) 0.12319(17) 0.0201(5) Uani 1 1 d . . . . .
C26 C 0.06343(19) 0.36553(13) 0.31055(16) 0.0201(5) Uani 1 1 d . . . . .
C3 C -0.0907(2) 0.09792(13) 0.25623(19) 0.0250(6) Uani 1 1 d . . . . .
H3 H -0.148637 0.085323 0.213267 0.030 Uiso 1 1 calc R U . . .
C00P C 0.54923(18) 0.14481(13) 0.57450(17) 0.0203(5) Uani 1 1 d . . . . .
C00Q C 0.67919(18) 0.12865(12) 0.44913(16) 0.0180(5) Uani 1 1 d . . . . .
C12 C 0.21363(18) 0.16273(12) 0.26099(17) 0.0194(5) Uani 1 1 d . . . . .
C00S C 0.69170(13) 0.35503(11) 0.52445(16) 0.0202(5) Uani 1 1 d D . . . .
C00T C 0.4850(2) 0.10050(13) 0.52033(19) 0.0243(6) Uani 1 1 d . . . . .
H00T H 0.471213 0.103012 0.462530 0.029 Uiso 1 1 calc R U . . .
C00U C 0.59666(18) 0.16164(12) 0.38750(16) 0.0184(5) Uani 1 1 d . . . . .
C2 C -0.03165(19) 0.14220(13) 0.23941(17) 0.0222(6) Uani 1 1 d . . . . .
H2 H -0.049736 0.159366 0.184863 0.027 Uiso 1 1 calc R U . . .
C28 C -0.0339(2) 0.47144(13) 0.29492(18) 0.0241(6) Uani 1 1 d . . . . .
H28 H 0.007134 0.500850 0.283103 0.029 Uiso 1 1 calc R U . . .
C7 C 0.16492(19) 0.16143(12) 0.44462(17) 0.0189(5) Uani 1 1 d . . . . .
C6 C 0.07756(19) 0.13593(12) 0.38115(17) 0.0195(5) Uani 1 1 d . . . . .
C27 C -0.01569(18) 0.40553(13) 0.31095(17) 0.0198(5) Uani 1 1 d . . . . .
C24 C 0.21715(19) 0.36911(13) 0.29431(17) 0.0210(6) Uani 1 1 d . . . . .
C011 C 0.63895(18) 0.18479(13) 0.71455(17) 0.0193(5) Uani 1 1 d . . . . .
C012 C 0.4828(2) 0.18864(15) 0.25181(18) 0.0283(6) Uani 1 1 d . . . . .
H012 H 0.457976 0.183017 0.193260 0.034 Uiso 1 1 calc R U . . .
C013 C 0.4419(2) 0.23272(14) 0.28747(18) 0.0274(6) Uani 1 1 d . . . . .
H013 H 0.388296 0.257631 0.254029 0.033 Uiso 1 1 calc R U . . .
C13 C 0.28114(19) 0.11905(13) 0.31268(18) 0.0234(6) Uani 1 1 d . . . . .
H13 H 0.294044 0.118211 0.370394 0.028 Uiso 1 1 calc R U . . .
C015 C 0.7329(2) 0.08246(13) 0.42800(18) 0.0235(6) Uani 1 1 d . . . . .
H015 H 0.717751 0.071757 0.371382 0.028 Uiso 1 1 calc R U . . .
C016 C 0.5603(2) 0.15261(14) 0.30200(17) 0.0243(6) Uani 1 1 d . . . . .
H016 H 0.588686 0.121760 0.278042 0.029 Uiso 1 1 calc R U . . .
C8 C 0.2065(2) 0.14257(14) 0.52739(17) 0.0250(6) Uani 1 1 d . . . . .
H8 H 0.177892 0.109545 0.548193 0.030 Uiso 1 1 calc R U . . .
C018 C 0.7774(2) 0.11523(14) 0.59352(18) 0.0257(6) Uani 1 1 d . . . . .
H018 H 0.793600 0.125886 0.650301 0.031 Uiso 1 1 calc R U . . .
C019 C 0.74437(19) 0.26802(13) 0.71633(17) 0.0214(5) Uani 1 1 d . . . . .
H019 H 0.772618 0.294274 0.687392 0.026 Uiso 1 1 calc R U . . .
C01A C 0.7324(2) 0.23771(14) 0.84319(17) 0.0246(6) Uani 1 1 d . . . . .
H01A H 0.750340 0.242944 0.901322 0.030 Uiso 1 1 calc R U . . .
C17 C 0.19475(19) 0.16152(13) 0.17527(17) 0.0206(5) Uani 1 1 d . . . . .
C01C C 0.56862(19) 0.13911(13) 0.66012(17) 0.0206(5) Uani 1 1 d . . . . .
C5 C 0.0180(2) 0.09098(13) 0.39796(18) 0.0232(6) Uani 1 1 d . . . . .
H5 H 0.035260 0.073627 0.452332 0.028 Uiso 1 1 calc R U . . .
C01E C 0.4800(2) 0.24001(14) 0.37236(18) 0.0241(6) Uani 1 1 d . . . . .
H01E H 0.451666 0.270274 0.397056 0.029 Uiso 1 1 calc R U . . .
C01F C 0.4411(2) 0.05287(14) 0.5497(2) 0.0298(7) Uani 1 1 d . . . . .
H01F H 0.397717 0.023228 0.511761 0.036 Uiso 1 1 calc R U . . .
C01G C 0.53833(19) 0.35458(13) 0.54115(17) 0.0213(6) Uani 1 1 d . . . . .
C22 C 0.0073(2) 0.28209(13) 0.12533(18) 0.0245(6) Uani 1 1 d . . . . .
H22 H -0.020490 0.306733 0.156005 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3304(2) 0.21993(14) 0.54833(18) 0.0264(6) Uani 1 1 d . . . . .
H10 H 0.387718 0.240414 0.582967 0.032 Uiso 1 1 calc R U . . .
C01J C 0.4624(2) 0.40143(14) 0.5460(2) 0.0260(6) Uani 1 1 d . . . . .
C01K C 0.768450 0.395161 0.520620 0.0256(2) Uani 0.5 1 d D . P A 1
C25 C 0.1396(2) 0.39839(14) 0.30089(19) 0.0261(6) Uani 1 1 d . . . . .
H25 H 0.137081 0.445071 0.298749 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2453(2) 0.11966(14) 0.14403(19) 0.0265(6) Uani 1 1 d . . . . .
H16 H 0.233509 0.120312 0.086537 0.032 Uiso 1 1 calc R U . . .
C01N C 0.7726(2) 0.27672(14) 0.80075(18) 0.0246(6) Uani 1 1 d . . . . .
H01N H 0.818753 0.308812 0.829308 0.030 Uiso 1 1 calc R U . . .
C14 C 0.3298(2) 0.07670(14) 0.2807(2) 0.0272(6) Uani 1 1 d . . . . .
H14 H 0.375294 0.047199 0.316739 0.033 Uiso 1 1 calc R U . . .
C01P C 0.6663(2) 0.19137(14) 0.80025(17) 0.0235(6) Uani 1 1 d . . . . .
H01P H 0.639278 0.163798 0.828904 0.028 Uiso 1 1 calc R U . . .
C20 C 0.0123(2) 0.25314(15) -0.00492(18) 0.0293(7) Uani 1 1 d . . . . .
H20 H -0.010559 0.257289 -0.063596 0.035 Uiso 1 1 calc R U . . .
C01R C 0.5234(2) 0.09125(14) 0.6891(2) 0.0280(6) Uani 1 1 d . . . . .
H01R H 0.536224 0.088297 0.746667 0.034 Uiso 1 1 calc R U . . .
C29 C -0.1206(2) 0.49037(14) 0.29805(19) 0.0270(6) Uani 1 1 d . . . . .
H29 H -0.144227 0.534090 0.289061 0.032 Uiso 1 1 calc R U . . .
C30 C -0.1664(2) 0.43909(14) 0.31534(19) 0.0266(6) Uani 1 1 d . . . . .
H30 H -0.225710 0.442855 0.319810 0.032 Uiso 1 1 calc R U . . .
C4 C -0.0656(2) 0.07208(14) 0.33525(19) 0.0258(6) Uani 1 1 d . . . . .
H4 H -0.105849 0.041428 0.346263 0.031 Uiso 1 1 calc R U . . .
C01V C 0.8300(2) 0.06816(15) 0.57206(19) 0.0312(7) Uani 1 1 d . . . . .
H01V H 0.881215 0.046828 0.614401 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2861(2) 0.23740(13) 0.46608(17) 0.0228(6) Uani 1 1 d . . . . .
H11 H 0.313627 0.270594 0.444486 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2895(2) 0.17189(15) 0.57945(18) 0.0288(6) Uani 1 1 d . . . . .
H9 H 0.318305 0.159171 0.636101 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2880(2) 0.41687(14) 0.2821(2) 0.0279(6) Uani 1 1 d . . . . .
C15 C 0.3123(2) 0.07734(15) 0.1968(2) 0.0296(7) Uani 1 1 d . . . . .
H15 H 0.346244 0.048741 0.175572 0.036 Uiso 1 1 calc R U . . .
C020 C 0.6108(2) 0.38556(14) 0.5280(2) 0.0289(7) Uani 1 1 d . . . . .
H020 H 0.605998 0.431905 0.520619 0.035 Uiso 1 1 calc R U . . .
C19 C 0.0858(2) 0.21092(14) 0.03691(18) 0.0259(6) Uani 1 1 d . . . . .
H19 H 0.113579 0.185525 0.006831 0.031 Uiso 1 1 calc R U . . .
C21 C -0.0275(2) 0.28936(14) 0.04024(19) 0.0289(6) Uani 1 1 d . . . . .
H21 H -0.078160 0.318779 0.012952 0.035 Uiso 1 1 calc R U . . .
C023 C 0.4598(2) 0.04821(15) 0.6336(2) 0.0325(7) Uani 1 1 d . . . . .
H023 H 0.429309 0.015611 0.653090 0.039 Uiso 1 1 calc R U . . .
C024 C 0.8082(2) 0.05229(14) 0.48969(19) 0.0281(6) Uani 1 1 d . . . . .
H024 H 0.844966 0.020708 0.475606 0.034 Uiso 1 1 calc R U . . .
C025 C 0.9185(4) 0.4252(2) 0.5250(5) 0.0256(2) Uani 0.5 1 d D . P A 1
H025 H 0.981273 0.418920 0.528947 0.031 Uiso 0.5 1 calc R U P A 1
C026 C 0.8741(2) 0.4843(3) 0.5184(5) 0.0256(2) Uani 0.5 1 d D . P A 1
H026 H 0.903737 0.525170 0.517693 0.031 Uiso 0.5 1 calc R U P A 1
C32 C 0.8570(4) 0.4913(3) 0.5220(5) 0.0256(2) Uani 0.5 1 d D . P A 2
H32 H 0.873844 0.536245 0.521776 0.031 Uiso 0.5 1 calc R U P A 2
C31 C 0.7618(2) 0.40118(14) 0.5184(4) 0.0256(2) Uani 0.5 1 d D . P A 2
S4 S 0.86270(12) 0.36463(8) 0.51866(16) 0.0256(2) Uani 0.5 1 d D . P A 2
C33 C 0.9126(4) 0.43967(18) 0.5210(5) 0.0256(2) Uani 0.5 1 d D . P A 2
H33 H 0.974154 0.445015 0.521634 0.031 Uiso 0.5 1 calc R U P A 2
C34 C 0.7707(5) 0.46895(15) 0.5235(6) 0.0256(2) Uani 0.5 1 d D . P A 2
H34 H 0.723875 0.497449 0.527656 0.031 Uiso 0.5 1 calc R U P A 2
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'
F F 0.0171 0.0103 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O007 Rh01 O006 86.72(7) . . ?
N00F Rh01 O006 85.90(8) . . ?
N00F Rh01 O007 94.42(8) . . ?
N00G Rh01 O006 93.94(8) . . ?
N00G Rh01 O007 88.43(8) . . ?
N00G Rh01 N00F 177.12(9) . . ?
C00K Rh01 O006 174.96(9) . . ?
C00K Rh01 O007 91.73(9) . . ?
C00K Rh01 N00F 99.01(10) . . ?
C00K Rh01 N00G 81.22(10) . . ?
C00K Rh01 C00P 86.70(11) . . ?
C00P Rh01 O006 95.23(9) . . ?
C00P Rh01 O007 174.91(9) . . ?
C00P Rh01 N00F 81.05(10) . . ?
C00P Rh01 N00G 96.11(10) . . ?
O2 Rh1 O1 87.16(7) . . ?
N1 Rh1 O2 90.78(8) . . ?
N1 Rh1 O1 95.64(8) . . ?
N1 Rh1 N2 174.18(9) . . ?
N2 Rh1 O2 94.51(8) . . ?
N2 Rh1 O1 87.04(8) . . ?
C1 Rh1 O2 89.43(9) . . ?
C1 Rh1 O1 175.11(9) . . ?
C1 Rh1 N1 80.90(10) . . ?
C1 Rh1 N2 96.72(10) . . ?
C12 Rh1 O2 175.97(10) . . ?
C12 Rh1 O1 92.80(9) . . ?
C12 Rh1 N1 93.23(10) . . ?
C12 Rh1 N2 81.46(10) . . ?
C12 Rh1 C1 90.84(10) . . ?
C30 S1 C27 91.54(14) . . ?
C026 S004 C01K 92.1(2) . . ?
C01K C005 H005 121.6 . . ?
C01K C005 C025 116.8(4) . . ?
C025 C005 H005 121.6 . . ?
C01G O006 Rh01 122.91(17) . . ?
C00S O007 Rh01 127.01(14) . . ?
C26 O2 Rh1 126.07(18) . . ?
C24 O1 Rh1 122.06(17) . . ?
C011 N00F Rh01 115.49(18) . . ?
C019 N00F Rh01 125.03(18) . . ?
C019 N00F C011 119.1(2) . . ?
C00U N00G Rh01 115.57(17) . . ?
C01E N00G Rh01 124.60(19) . . ?
C01E N00G C00U 119.8(2) . . ?
C7 N1 Rh1 116.23(17) . . ?
C11 N1 Rh1 123.67(19) . . ?
C11 N1 C7 120.0(2) . . ?
C18 N2 Rh1 114.72(18) . . ?
C22 N2 Rh1 125.81(19) . . ?
C22 N2 C18 119.4(2) . . ?
C00Q C00K Rh01 114.37(19) . . ?
C018 C00K Rh01 128.1(2) . . ?
C018 C00K C00Q 117.6(2) . . ?
C2 C1 Rh1 127.4(2) . . ?
C2 C1 C6 118.0(2) . . ?
C6 C1 Rh1 114.36(19) . . ?
N2 C18 C17 113.7(2) . . ?
N2 C18 C19 120.0(3) . . ?
C19 C18 C17 126.3(3) . . ?
O2 C26 C27 116.2(2) . . ?
O2 C26 C25 125.9(3) . . ?
C25 C26 C27 117.9(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C00T C00P Rh01 128.1(2) . . ?
C00T C00P C01C 117.8(2) . . ?
C01C C00P Rh01 114.11(19) . . ?
C00K C00Q C00U 115.4(2) . . ?
C015 C00Q C00K 121.5(2) . . ?
C015 C00Q C00U 123.1(2) . . ?
C13 C12 Rh1 128.1(2) . . ?
C13 C12 C17 118.0(2) . . ?
C17 C12 Rh1 113.91(19) . . ?
O007 C00S C01K 114.50(18) . . ?
O007 C00S C020 125.45(16) . . ?
O007 C00S C31 120.4(2) . . ?
C020 C00S C01K 120.0(2) . . ?
C020 C00S C31 114.1(2) . . ?
C00P C00T H00T 119.5 . . ?
C01F C00T C00P 121.1(3) . . ?
C01F C00T H00T 119.5 . . ?
N00G C00U C00Q 113.3(2) . . ?
N00G C00U C016 119.9(2) . . ?
C016 C00U C00Q 126.8(2) . . ?
C1 C2 C3 121.2(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C27 C28 H28 123.9 . . ?
C27 C28 C29 112.3(3) . . ?
C29 C28 H28 123.9 . . ?
N1 C7 C6 112.8(2) . . ?
N1 C7 C8 119.9(2) . . ?
C8 C7 C6 127.3(3) . . ?
C1 C6 C7 115.6(2) . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 C7 123.6(2) . . ?
C26 C27 S1 118.5(2) . . ?
C28 C27 S1 111.4(2) . . ?
C28 C27 C26 130.0(3) . . ?
O1 C24 C25 130.8(3) . . ?
O1 C24 C23 114.1(2) . . ?
C25 C24 C23 115.1(2) . . ?
N00F C011 C01C 113.2(2) . . ?
N00F C011 C01P 120.2(3) . . ?
C01P C011 C01C 126.6(2) . . ?
C013 C012 H012 120.3 . . ?
C013 C012 C016 119.4(3) . . ?
C016 C012 H012 120.3 . . ?
C012 C013 H013 120.6 . . ?
C01E C013 C012 118.8(3) . . ?
C01E C013 H013 120.6 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C00Q C015 H015 120.1 . . ?
C024 C015 C00Q 119.8(3) . . ?
C024 C015 H015 120.1 . . ?
C00U C016 H016 120.1 . . ?
C012 C016 C00U 119.9(3) . . ?
C012 C016 H016 120.1 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
C00K C018 H018 119.7 . . ?
C01V C018 C00K 120.7(3) . . ?
C01V C018 H018 119.7 . . ?
N00F C019 H019 118.7 . . ?
N00F C019 C01N 122.6(3) . . ?
C01N C019 H019 118.7 . . ?
C01N C01A H01A 120.4 . . ?
C01P C01A H01A 120.4 . . ?
C01P C01A C01N 119.3(3) . . ?
C12 C17 C18 115.8(2) . . ?
C16 C17 C18 123.5(3) . . ?
C16 C17 C12 120.7(3) . . ?
C00P C01C C011 115.7(2) . . ?
C01R C01C C00P 120.7(3) . . ?
C01R C01C C011 123.5(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
N00G C01E C013 122.2(3) . . ?
N00G C01E H01E 118.9 . . ?
C013 C01E H01E 118.9 . . ?
C00T C01F H01F 119.7 . . ?
C023 C01F C00T 120.6(3) . . ?
C023 C01F H01F 119.7 . . ?
O006 C01G C01J 114.4(2) . . ?
O006 C01G C020 131.4(3) . . ?
C020 C01G C01J 114.2(2) . . ?
N2 C22 H22 118.8 . . ?
N2 C22 C21 122.4(3) . . ?
C21 C22 H22 118.8 . . ?
C11 C10 H10 120.7 . . ?
C11 C10 C9 118.6(3) . . ?
C9 C10 H10 120.7 . . ?
F00B C01J F00J 105.8(3) . . ?
F00B C01J C01G 113.1(2) . . ?
F00E C01J F00B 106.7(3) . . ?
F00E C01J F00J 105.9(3) . . ?
F00E C01J C01G 113.2(2) . . ?
F00J C01J C01G 111.6(2) . . ?
C005 C01K S004 108.5(2) . . ?
C005 C01K C00S 128.9(3) . . ?
C00S C01K S004 122.65(12) . . ?
C26 C25 H25 116.9 . . ?
C24 C25 C26 126.2(3) . . ?
C24 C25 H25 116.9 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C019 C01N C01A 118.7(3) . . ?
C019 C01N H01N 120.6 . . ?
C01A C01N H01N 120.6 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C011 C01P H01P 120.0 . . ?
C01A C01P C011 120.1(3) . . ?
C01A C01P H01P 120.0 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
C01C C01R H01R 120.0 . . ?
C023 C01R C01C 120.0(3) . . ?
C023 C01R H01R 120.0 . . ?
C28 C29 H29 123.8 . . ?
C30 C29 C28 112.4(3) . . ?
C30 C29 H29 123.8 . . ?
S1 C30 H30 123.8 . . ?
C29 C30 S1 112.3(2) . . ?
C29 C30 H30 123.8 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C018 C01V H01V 119.7 . . ?
C024 C01V C018 120.6(3) . . ?
C024 C01V H01V 119.7 . . ?
N1 C11 C10 122.2(3) . . ?
N1 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
F1 C23 F2 105.1(2) . . ?
F1 C23 C24 114.0(2) . . ?
F3 C23 F1 107.8(2) . . ?
F3 C23 F2 106.3(2) . . ?
F3 C23 C24 112.7(2) . . ?
F2 C23 C24 110.4(2) . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C00S C020 H020 116.8 . . ?
C01G C020 C00S 126.3(2) . . ?
C01G C020 H020 116.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C01F C023 C01R 119.8(3) . . ?
C01F C023 H023 120.1 . . ?
C01R C023 H023 120.1 . . ?
C015 C024 C01V 119.9(3) . . ?
C015 C024 H024 120.1 . . ?
C01V C024 H024 120.1 . . ?
C005 C025 H025 125.9 . . ?
C026 C025 C005 108.3(5) . . ?
C026 C025 H025 125.9 . . ?
S004 C026 H026 122.8 . . ?
C025 C026 S004 114.3(4) . . ?
C025 C026 H026 122.8 . . ?
C33 C32 H32 124.7 . . ?
C33 C32 C34 110.7(6) . . ?
C34 C32 H32 124.7 . . ?
C00S C31 S4 114.4(2) . . ?
C34 C31 C00S 133.6(4) . . ?
C34 C31 S4 111.3(3) . . ?
C33 S4 C31 90.7(2) . . ?
C32 C33 S4 114.3(5) . . ?
C32 C33 H33 122.8 . . ?
S4 C33 H33 122.8 . . ?
C32 C34 H34 123.6 . . ?
C31 C34 C32 112.9(5) . . ?
C31 C34 H34 123.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh01 O006 2.1899(18) . ?
Rh01 O007 2.1791(18) . ?
Rh01 N00F 2.039(2) . ?
Rh01 N00G 2.036(2) . ?
Rh01 C00K 1.977(3) . ?
Rh01 C00P 1.981(3) . ?
Rh1 O2 2.1501(18) . ?
Rh1 O1 2.1969(19) . ?
Rh1 N1 2.027(2) . ?
Rh1 N2 2.047(2) . ?
Rh1 C1 1.978(3) . ?
Rh1 C12 1.976(3) . ?
S1 C27 1.712(3) . ?
S1 C30 1.706(3) . ?
S004 C01K 1.7060(8) . ?
S004 C026 1.6923(10) . ?
C005 H005 0.9500 . ?
C005 C01K 1.3790(10) . ?
C005 C025 1.396(4) . ?
O006 C01G 1.256(3) . ?
O007 C00S 1.268(3) . ?
O2 C26 1.264(3) . ?
O1 C24 1.262(3) . ?
F1 C23 1.333(3) . ?
F00B C01J 1.322(3) . ?
F3 C23 1.331(3) . ?
F2 C23 1.354(4) . ?
F00E C01J 1.320(3) . ?
N00F C011 1.363(3) . ?
N00F C019 1.348(3) . ?
N00G C00U 1.360(3) . ?
N00G C01E 1.342(3) . ?
N1 C7 1.356(3) . ?
N1 C11 1.343(3) . ?
N2 C18 1.363(3) . ?
N2 C22 1.346(3) . ?
F00J C01J 1.334(4) . ?
C00K C00Q 1.409(4) . ?
C00K C018 1.397(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.405(4) . ?
C18 C17 1.464(4) . ?
C18 C19 1.396(4) . ?
C26 C27 1.467(4) . ?
C26 C25 1.417(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.391(4) . ?
C3 C4 1.385(4) . ?
C00P C00T 1.398(4) . ?
C00P C01C 1.413(4) . ?
C00Q C00U 1.469(4) . ?
C00Q C015 1.393(4) . ?
C12 C13 1.397(4) . ?
C12 C17 1.412(4) . ?
C00S C01K 1.4593(9) . ?
C00S C020 1.415(4) . ?
C00S C31 1.4653(10) . ?
C00T H00T 0.9500 . ?
C00T C01F 1.389(4) . ?
C00U C016 1.389(4) . ?
C2 H2 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.375(4) . ?
C28 C29 1.410(4) . ?
C7 C6 1.465(4) . ?
C7 C8 1.389(4) . ?
C6 C5 1.405(4) . ?
C24 C25 1.378(4) . ?
C24 C23 1.536(4) . ?
C011 C01C 1.462(4) . ?
C011 C01P 1.396(4) . ?
C012 H012 0.9500 . ?
C012 C013 1.377(4) . ?
C012 C016 1.384(4) . ?
C013 H013 0.9500 . ?
C013 C01E 1.375(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(4) . ?
C015 H015 0.9500 . ?
C015 C024 1.382(4) . ?
C016 H016 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.382(4) . ?
C018 H018 0.9500 . ?
C018 C01V 1.396(4) . ?
C019 H019 0.9500 . ?
C019 C01N 1.378(4) . ?
C01A H01A 0.9500 . ?
C01A C01N 1.387(4) . ?
C01A C01P 1.375(4) . ?
C17 C16 1.400(4) . ?
C01C C01R 1.402(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(4) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01F C023 1.384(5) . ?
C01G C01J 1.536(4) . ?
C01G C020 1.377(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.379(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(4) . ?
C10 C9 1.383(4) . ?
C25 H25 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.383(4) . ?
C01N H01N 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.385(4) . ?
C01P H01P 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.381(4) . ?
C20 C21 1.386(4) . ?
C01R H01R 0.9500 . ?
C01R C023 1.387(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.358(4) . ?
C30 H30 0.9500 . ?
C4 H4 0.9500 . ?
C01V H01V 0.9500 . ?
C01V C024 1.384(4) . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C15 H15 0.9500 . ?
C020 H020 0.9500 . ?
C19 H19 0.9500 . ?
C21 H21 0.9500 . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C026 1.367(4) . ?
C026 H026 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.359(4) . ?
C32 C34 1.415(5) . ?
C31 S4 1.721(3) . ?
C31 C34 1.3840(10) . ?
S4 C33 1.702(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh01 O006 C01G C01J 179.47(17) . . . . ?
Rh01 O006 C01G C020 -2.1(4) . . . . ?
Rh01 O007 C00S C01K 172.87(12) . . . . ?
Rh01 O007 C00S C020 -4.4(4) . . . . ?
Rh01 O007 C00S C31 174.3(3) . . . . ?
Rh01 N00F C011 C01C 6.8(3) . . . . ?
Rh01 N00F C011 C01P -172.60(19) . . . . ?
Rh01 N00F C019 C01N 171.1(2) . . . . ?
Rh01 N00G C00U C00Q 1.0(3) . . . . ?
Rh01 N00G C00U C016 -177.80(19) . . . . ?
Rh01 N00G C01E C013 177.5(2) . . . . ?
Rh01 C00K C00Q C00U -2.9(3) . . . . ?
Rh01 C00K C00Q C015 177.1(2) . . . . ?
Rh01 C00K C018 C01V -178.0(2) . . . . ?
Rh01 C00P C00T C01F -179.7(2) . . . . ?
Rh01 C00P C01C C011 -2.1(3) . . . . ?
Rh01 C00P C01C C01R 179.2(2) . . . . ?
Rh1 O2 C26 C27 165.27(17) . . . . ?
Rh1 O2 C26 C25 -13.8(4) . . . . ?
Rh1 O1 C24 C25 4.7(4) . . . . ?
Rh1 O1 C24 C23 -171.89(18) . . . . ?
Rh1 N1 C7 C6 -3.0(3) . . . . ?
Rh1 N1 C7 C8 177.7(2) . . . . ?
Rh1 N1 C11 C10 -176.9(2) . . . . ?
Rh1 N2 C18 C17 4.4(3) . . . . ?
Rh1 N2 C18 C19 -177.66(19) . . . . ?
Rh1 N2 C22 C21 176.9(2) . . . . ?
Rh1 C1 C2 C3 -173.8(2) . . . . ?
Rh1 C1 C6 C7 -2.2(3) . . . . ?
Rh1 C1 C6 C5 175.0(2) . . . . ?
Rh1 C12 C13 C14 -176.7(2) . . . . ?
Rh1 C12 C17 C18 -5.2(3) . . . . ?
Rh1 C12 C17 C16 175.7(2) . . . . ?
C005 C025 C026 S004 -0.5(10) . . . . ?
O006 C01G C01J F00B -15.0(4) . . . . ?
O006 C01G C01J F00E -136.5(3) . . . . ?
O006 C01G C01J F00J 104.1(3) . . . . ?
O006 C01G C020 C00S -1.3(6) . . . . ?
O007 C00S C01K S004 177.10(17) . . . . ?
O007 C00S C01K C005 -4.4(6) . . . . ?
O007 C00S C020 C01G 5.0(5) . . . . ?
O007 C00S C31 S4 -1.7(5) . . . . ?
O007 C00S C31 C34 -171.3(7) . . . . ?
O2 C26 C27 S1 4.3(3) . . . . ?
O2 C26 C27 C28 -171.7(3) . . . . ?
O2 C26 C25 C24 2.9(5) . . . . ?
O1 C24 C25 C26 2.0(5) . . . . ?
O1 C24 C23 F1 -147.8(3) . . . . ?
O1 C24 C23 F3 -24.5(4) . . . . ?
O1 C24 C23 F2 94.2(3) . . . . ?
N00F C011 C01C C00P -3.2(3) . . . . ?
N00F C011 C01C C01R 175.6(3) . . . . ?
N00F C011 C01P C01A 0.7(4) . . . . ?
N00F C019 C01N C01A 1.0(4) . . . . ?
N00G C00U C016 C012 0.0(4) . . . . ?
N1 C7 C6 C1 3.4(3) . . . . ?
N1 C7 C6 C5 -173.7(2) . . . . ?
N1 C7 C8 C9 -0.7(4) . . . . ?
N2 C18 C17 C12 0.5(3) . . . . ?
N2 C18 C17 C16 179.5(2) . . . . ?
N2 C18 C19 C20 0.5(4) . . . . ?
N2 C22 C21 C20 0.5(4) . . . . ?
C00K C00Q C00U N00G 1.2(3) . . . . ?
C00K C00Q C00U C016 179.9(3) . . . . ?
C00K C00Q C015 C024 1.7(4) . . . . ?
C00K C018 C01V C024 0.6(5) . . . . ?
C1 C6 C5 C4 -0.4(4) . . . . ?
C18 N2 C22 C21 -0.5(4) . . . . ?
C18 C17 C16 C15 -176.8(3) . . . . ?
C00P C00T C01F C023 0.1(4) . . . . ?
C00P C01C C01R C023 1.0(4) . . . . ?
C00Q C00K C018 C01V 0.9(4) . . . . ?
C00Q C00U C016 C012 -178.6(3) . . . . ?
C00Q C015 C024 C01V -0.1(4) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C12 C17 C16 C15 2.2(4) . . . . ?
C00S C31 S4 C33 -174.5(5) . . . . ?
C00S C31 C34 C32 173.9(6) . . . . ?
C00T C00P C01C C011 177.7(2) . . . . ?
C00T C00P C01C C01R -1.1(4) . . . . ?
C00T C01F C023 C01R -0.3(5) . . . . ?
C00U N00G C01E C013 -0.9(4) . . . . ?
C00U C00Q C015 C024 -178.4(3) . . . . ?
C2 C1 C6 C7 -176.3(2) . . . . ?
C2 C1 C6 C5 0.9(4) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C28 C29 C30 S1 0.0(3) . . . . ?
C7 N1 C11 C10 -0.2(4) . . . . ?
C7 C6 C5 C4 176.6(2) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C6 C1 C2 C3 -0.6(4) . . . . ?
C6 C7 C8 C9 -179.8(3) . . . . ?
C6 C5 C4 C3 -0.5(4) . . . . ?
C27 S1 C30 C29 0.4(2) . . . . ?
C27 C26 C25 C24 -176.1(3) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C011 N00F C019 C01N -1.5(4) . . . . ?
C011 C01C C01R C023 -177.7(3) . . . . ?
C012 C013 C01E N00G 0.3(4) . . . . ?
C013 C012 C016 C00U -0.6(4) . . . . ?
C13 C12 C17 C18 176.4(2) . . . . ?
C13 C12 C17 C16 -2.7(4) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C015 C00Q C00U N00G -178.8(2) . . . . ?
C015 C00Q C00U C016 0.0(4) . . . . ?
C016 C012 C013 C01E 0.5(4) . . . . ?
C8 C7 C6 C1 -177.4(3) . . . . ?
C8 C7 C6 C5 5.5(4) . . . . ?
C018 C00K C00Q C00U 178.0(2) . . . . ?
C018 C00K C00Q C015 -2.1(4) . . . . ?
C018 C01V C024 C015 -1.0(5) . . . . ?
C019 N00F C011 C01C -179.9(2) . . . . ?
C019 N00F C011 C01P 0.7(4) . . . . ?
C17 C18 C19 C20 178.2(3) . . . . ?
C17 C12 C13 C14 1.5(4) . . . . ?
C17 C16 C15 C14 -0.4(4) . . . . ?
C01C C00P C00T C01F 0.6(4) . . . . ?
C01C C011 C01P C01A -178.7(3) . . . . ?
C01C C01R C023 C01F -0.3(5) . . . . ?
C01E N00G C00U C00Q 179.5(2) . . . . ?
C01E N00G C00U C016 0.7(4) . . . . ?
C22 N2 C18 C17 -178.0(2) . . . . ?
C22 N2 C18 C19 0.0(4) . . . . ?
C01J C01G C020 C00S 177.2(3) . . . . ?
C01K S004 C026 C025 1.7(7) . . . . ?
C01K C005 C025 C026 -1.5(12) . . . . ?
C01K C00S C020 C01G -172.2(3) . . . . ?
C25 C26 C27 S1 -176.6(2) . . . . ?
C25 C26 C27 C28 7.4(4) . . . . ?
C25 C24 C23 F1 35.0(4) . . . . ?
C25 C24 C23 F3 158.3(3) . . . . ?
C25 C24 C23 F2 -82.9(3) . . . . ?
C01N C01A C01P C011 -1.2(4) . . . . ?
C01P C011 C01C C00P 176.2(3) . . . . ?
C01P C011 C01C C01R -5.1(4) . . . . ?
C01P C01A C01N C019 0.5(4) . . . . ?
C29 C28 C27 S1 0.9(3) . . . . ?
C29 C28 C27 C26 177.2(3) . . . . ?
C30 S1 C27 C26 -177.5(2) . . . . ?
C30 S1 C27 C28 -0.8(2) . . . . ?
C4 C3 C2 C1 -0.2(4) . . . . ?
C11 N1 C7 C6 -179.9(2) . . . . ?
C11 N1 C7 C8 0.8(4) . . . . ?
C11 C10 C9 C8 0.5(4) . . . . ?
C9 C10 C11 N1 -0.5(4) . . . . ?
C23 C24 C25 C26 178.5(3) . . . . ?
C020 C00S C01K S004 -5.4(3) . . . . ?
C020 C00S C01K C005 173.1(6) . . . . ?
C020 C00S C31 S4 177.3(3) . . . . ?
C020 C00S C31 C34 7.6(9) . . . . ?
C020 C01G C01J F00B 166.3(3) . . . . ?
C020 C01G C01J F00E 44.7(4) . . . . ?
C020 C01G C01J F00J -74.6(3) . . . . ?
C19 C18 C17 C12 -177.4(3) . . . . ?
C19 C18 C17 C16 1.7(4) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C21 C20 C19 C18 -0.4(4) . . . . ?
C025 C005 C01K S004 2.8(10) . . . . ?
C025 C005 C01K C00S -175.9(6) . . . . ?
C026 S004 C01K C005 -2.4(6) . . . . ?
C026 S004 C01K C00S 176.4(3) . . . . ?
C31 C00S C020 C01G -173.9(4) . . . . ?
C31 S4 C33 C32 0.3(7) . . . . ?
S4 C31 C34 C32 4.0(9) . . . . ?
C33 C32 C34 C31 -3.8(10) . . . . ?
C34 C32 C33 S4 1.9(10) . . . . ?
C34 C31 S4 C33 -2.4(6) . . . . ?
