#------------------------------------------------------------------------------
#$Date: 2020-12-09 05:07:47 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259687 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/58/7705856.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_7705856
loop_
_publ_author_name
'Hood, Thomas M.'
'Chaplin, Adrian B.'
_publ_section_title
;
 Reactions of Rh(PNP) pincer complexes with terminal alkynes: homocoupling
 through a ring or not at all.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16649
_journal_page_last               16652
_journal_paper_doi               10.1039/d0dt03550e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C66 H118 N2 P4 Rh2, 2(C32 H12 B F24)'
_chemical_formula_sum            'C130 H142 B2 F48 N2 P4 Rh2'
_chemical_formula_weight         2995.77
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-07-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-27 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.179(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.8941(5)
_cell_length_b                   16.1966(4)
_cell_length_c                   37.3543(8)
_cell_measurement_reflns_used    27601
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.6710
_cell_measurement_theta_min      3.3010
_cell_volume                     13386.6(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00  -5.00   1.00   10.00    --  -37.82 -37.00 -30.00  114
  2  ω    -72.00  42.00   1.00   10.00    --  -37.82  57.00-150.00  114
  3  ω   -126.00 -37.00   1.00   10.00    --  -37.82 178.00  90.00   89
  4  ω   -119.00 -32.00   1.00   10.00    --  -37.82 171.00 173.00   87
  5  ω   -118.00  -4.00   1.00   10.00    --  -37.82 -57.00 -90.00  114
  6  ω   -118.00  -4.00   1.00   10.00    --  -37.82 -57.00-150.00  114
  7  ω   -118.00  -4.00   1.00   10.00    --  -37.82 -57.00  90.00  114
  8  ω   -118.00  -4.00   1.00   10.00    --  -37.82 -57.00 -30.00  114
  9  ω   -118.00  -4.00   1.00   10.00    --  -37.82 -57.00   0.00  114
 10  ω    -71.00  43.00   1.00   10.00    --  -37.82  37.00 120.00  114
 11  ω   -118.00  -4.00   1.00   10.00    --  -37.82 -57.00 150.00  114
 12  ω     67.00 132.00   1.00   10.00    --   37.82 171.00 173.00   65
 13  ω    -42.00  72.00   1.00   10.00    --   37.82 -57.00 -30.00  114
 14  ω    104.00 178.00   1.00   40.00    --  112.00 111.00-180.00   74
 15  ω     29.00 109.00   1.00   40.00    --  112.00-111.00-120.00   80
 16  ω    103.00 178.00   1.00   40.00    --  112.00  77.00   0.00   75
 17  ω     25.00 149.00   1.00   40.00    --  112.00 -77.00  30.00  124
 18  ω     77.00 178.00   1.00   40.00    --  112.00  61.00 150.00  101
 19  ω     24.00 106.00   1.00   40.00    --  112.00 -94.00  90.00   82
 20  ω     24.00 106.00   1.00   40.00    --  112.00 -94.00 -90.00   82
 21  ω     77.00 178.00   1.00   40.00    --  112.00  61.00 120.00  101
 22  ω    104.00 178.00   1.00   40.00    --  112.00 111.00  60.00   74
 23  ω     77.00 178.00   1.00   40.00    --  112.00  61.00  90.00  101
 24  ω     77.00 178.00   1.00   40.00    --  112.00  61.00  60.00  101
 25  ω     79.00 178.00   1.00   40.00    --  112.00  45.00 -30.00   99
 26  ω     24.00 106.00   1.00   40.00    --  112.00 -94.00   0.00   82
 27  ω     79.00 178.00   1.00   40.00    --  112.00  45.00 -90.00   99
 28  ω     77.00 178.00   1.00   40.00    --  112.00  61.00-180.00  101
 29  ω     77.00 178.00   1.00   40.00    --  112.00  61.00   0.00  101
 30  ω     77.00 178.00   1.00   40.00    --  112.00  61.00-150.00  101
 31  ω     77.00 178.00   1.00   40.00    --  112.00  61.00  30.00  101
 32  ω     77.00 178.00   1.00   40.00    --  112.00  61.00-120.00  101
 33  ω     79.00 178.00   1.00   40.00    --  112.00  45.00 -60.00   99
 34  ω     29.00 109.00   1.00   40.00    --  112.00-111.00-150.00   80
 35  ω     77.00 126.00   1.00   40.00    --  112.00  61.00 -90.00   49
 36  ω     77.00 178.00   1.00   40.00    --  112.00  61.00 -30.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0412034000
_diffrn_orient_matrix_UB_12      -0.0131570000
_diffrn_orient_matrix_UB_13      0.0427294000
_diffrn_orient_matrix_UB_21      0.0198484000
_diffrn_orient_matrix_UB_22      -0.0843087000
_diffrn_orient_matrix_UB_23      -0.0102377000
_diffrn_orient_matrix_UB_31      0.0524105000
_diffrn_orient_matrix_UB_32      0.0421273000
_diffrn_orient_matrix_UB_33      -0.0074108000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            99942
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.589
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_min         6.390
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.473
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6112
_exptl_crystal_recrystallization_method
'Crystals grown from Et2O-SiMe4 at 293 K'
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.034
_refine_diff_density_max         2.044
_refine_diff_density_min         -3.317
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1898
_refine_ls_number_reflns         22577
_refine_ls_number_restraints     3977
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1978
_refine_ls_R_factor_gt           0.1755
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+500.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3729
_refine_ls_wR_factor_ref         0.3884
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                17797
_reflns_number_total             22577
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03550e2.cif
_cod_data_source_block           0598abc20s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7705856
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.57(3)
 0.43(3)
2. 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
3. Restrained distances
 C9-C8 \\sim C5-C4
 with sigma of 0.01
 C9-C10 \\sim C8-C7 \\sim C4-C11 \\sim C5-C6
 with sigma of 0.01
 C10-C11 \\sim C7-C6
 with sigma of 0.01
 P3-C113 \\sim P3-C130 \\sim P2-C109 \\sim P2-C117 \\sim P3-C108 \\sim P2-C107
\\sim P13-C230 \\sim P13-
 C208 \\sim P13-C213 \\sim P12-C217 \\sim P12-C207 \\sim P12-C209
 with sigma of 0.01
 C212-C209 \\sim C211-C209 \\sim C210-C209 \\sim C215-C213 \\sim C214-C213
\\sim C216-C213 \\sim C110-
 C109 \\sim C111-C109 \\sim C109-C112 \\sim C113-C116 \\sim C113-C114 \\sim
C113-C115
 with sigma of 0.01
 C108-C106 \\sim C107-C102 \\sim C208-C206 \\sim C202-C207
 with sigma of 0.01
 C130-C129 \\sim C128-C129 \\sim C128-C127 \\sim C127-C126 \\sim C125-C126
\\sim C125-C124 \\sim C123-
 C124 \\sim C122-C123 \\sim C122-C121 \\sim C121-C120 \\sim C119-C120 \\sim
C119-C118 \\sim C118-C117 ~
 C218-C217 \\sim C219-C218 \\sim C220-C219 \\sim C221-C220 \\sim C222-C221
\\sim C222-C223 \\sim C224-
 C223 \\sim C224-C225 \\sim C225-C226 \\sim C226-C227 \\sim C227-C228 \\sim
C228-C229 \\sim C230-C229
 with sigma of 0.01
 C117-C119 \\sim C118-C120 \\sim C119-C121 \\sim C120-C122 \\sim C121-C123
\\sim C122-C124 \\sim C123-
 C125 \\sim C124-C126 \\sim C125-C127 \\sim C126-C128 \\sim C127-C129 \\sim
C128-C130 \\sim C217-C219 ~
 C218-C220 \\sim C219-C221 \\sim C220-C222 \\sim C221-C223 \\sim C222-C224
\\sim C223-C225 \\sim C224-
 C226 \\sim C225-C227 \\sim C226-C228 \\sim C227-C229 \\sim C228-C230
 with sigma of 0.01
 C407-F401 \\sim C407-F402 \\sim C407-F403 \\sim C407-F501 \\sim C407-F502
\\sim C407-F503
 with sigma of 0.01
 F401-F402 \\sim F402-F403 \\sim F403-F401 \\sim F501-F502 \\sim F502-F503
\\sim F503-F501
 with sigma of 0.01
 C403-F401 \\sim C403-F402 \\sim C403-F403 \\sim C403-F501 \\sim C403-F502
\\sim C403-F503
 with sigma of 0.01
 C416-F410 \\sim C416-F411 \\sim C416-F412 \\sim C416-F510 \\sim C416-F511
\\sim C416-F512
 with sigma of 0.01
 F410-F411 \\sim F411-F412 \\sim F412-F410 \\sim F510-F511 \\sim F511-F512
\\sim F512-F510
 with sigma of 0.01
 C413-F410 \\sim C413-F411 \\sim C413-F412 \\sim C413-F510 \\sim C413-F511
\\sim C413-F512
 with sigma of 0.01
 C431-F419 \\sim C431-F420 \\sim C431-F421 \\sim C431-F519 \\sim C431-F520
\\sim C431-F521
 with sigma of 0.01
 F419-F420 \\sim F420-F421 \\sim F421-F419 \\sim F519-F520 \\sim F520-F521
\\sim F521-F519
 with sigma of 0.01
 C427-F419 \\sim C427-F420 \\sim C427-F421 \\sim C427-F519 \\sim C427-F520
\\sim C427-F521
 with sigma of 0.01
 C432-F422 \\sim C432-F423 \\sim C432-F424 \\sim C432-F522 \\sim C432-F523
\\sim C432-F524
 with sigma of 0.01
 F422-F423 \\sim F423-F424 \\sim F424-F422 \\sim F522-F523 \\sim F523-F524
\\sim F524-F522
 with sigma of 0.01
 C429-F422 \\sim C429-F423 \\sim C429-F424 \\sim C429-F522 \\sim C429-F523
\\sim C429-F524
 with sigma of 0.01
 C608-F604 \\sim C608-F605 \\sim C608-F606 \\sim C608-F704 \\sim C608-F705
\\sim C608-F706
 with sigma of 0.01
 F604-F605 \\sim F605-F606 \\sim F606-F604 \\sim F704-F705 \\sim F705-F706
\\sim F706-F704
 with sigma of 0.01
 C605-F604 \\sim C605-F605 \\sim C605-F606 \\sim C605-F704 \\sim C605-F705
\\sim C605-F706
 with sigma of 0.01
 C616-F610 \\sim C616-F611 \\sim C616-F612 \\sim C616-F710 \\sim C616-F711
\\sim C616-F712
 with sigma of 0.01
 F610-F611 \\sim F611-F612 \\sim F612-F610 \\sim F710-F711 \\sim F711-F712
\\sim F712-F710
 with sigma of 0.01
 C613-F610 \\sim C613-F611 \\sim C613-F612 \\sim C613-F710 \\sim C613-F711
\\sim C613-F712
 with sigma of 0.01
 C623-F613 \\sim C623-F614 \\sim C623-F615 \\sim C623-F713 \\sim C623-F714
\\sim C623-F715
 with sigma of 0.01
 F613-F614 \\sim F614-F615 \\sim F615-F613 \\sim F713-F714 \\sim F714-F715
\\sim F715-F713
 with sigma of 0.01
 C619-F613 \\sim C619-F614 \\sim C619-F615 \\sim C619-F713 \\sim C619-F714
\\sim C619-F715
 with sigma of 0.01
 C615-F607 \\sim C615-F608 \\sim C615-F609 \\sim C615-F707 \\sim C615-F708
\\sim C615-F709
 with sigma of 0.01
 F607-F608 \\sim F608-F609 \\sim F609-F607 \\sim F707-F708 \\sim F708-F709
\\sim F709-F707
 with sigma of 0.01
 C611-F607 \\sim C611-F608 \\sim C611-F609 \\sim C611-F707 \\sim C611-F708
\\sim C611-F709
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Others
 Fixed Sof: F401(0.5) F402(0.5) F403(0.5) F410(0.5) F411(0.5) F412(0.5)
 F419(0.5) F420(0.5) F421(0.5) F422(0.5) F423(0.5) F424(0.5) F501(0.5)
 F502(0.5) F503(0.5) F510(0.5) F511(0.5) F512(0.5) F519(0.5) F520(0.5)
 F521(0.5) F522(0.5) F523(0.5) F524(0.5) F604(0.5) F605(0.5) F606(0.5)
 F607(0.5) F608(0.5) F609(0.5) F610(0.5) F611(0.5) F612(0.5) F613(0.5)
 F614(0.5) F615(0.5) F704(0.5) F705(0.5) F706(0.5) F707(0.5) F708(0.5)
 F709(0.5) F710(0.5) F711(0.5) F712(0.5) F713(0.5) F714(0.5) F715(0.5)
6.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,H11B), C107(H10C,H10D),
 C108(H10E,H10F), C117(H11U,H11V), C118(H11W,H11X), C119(H11Y,H), C120(H12A,
 H12B), C121(H12C,H12D), C122(H12E,H12F), C123(H12G,H12H), C124(H12I,H12J),
 C125(H12K,H12L), C126(H12M,H12N), C127(H12O,H12P), C128(H12Q,H12R), C129(H12S,
 H12T), C130(H13A,H13B), C207(H20A,H20B), C208(H20C,H20D), C217(H21S,H21T),
 C218(H21U,H21V), C219(H21W,H21X), C220(H22A,H22B), C221(H22C,H22D), C222(H22E,
 H22F), C223(H22G,H22H), C224(H22I,H22J), C225(H22K,H22L), C226(H22M,H22N),
 C227(H22O,H22P), C228(H22Q,H22R), C229(H22S,H22T), C230(H23A,H23B)
6.c Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105), C203(H203), C204(H204), C205(H205),
 C402(H402), C404(H404), C406(H406), C410(H410), C412(H412), C414(H414),
 C418(H418), C420(H420), C422(H422), C426(H426), C428(H428), C430(H430),
 C602(H602), C604(H604), C606(H606), C610(H610), C612(H612), C614(H614),
 C618(H618), C620(H620), C622(H622), C626(H626), C628(H628), C630(H630)
6.d Fitted hexagon refined as free rotating group:
 N101(C102,C103,C104,C105,C106), N201(C202,C203,C204,C205,C206)
6.e Idealised Me refined as rotating group:
 C110(H11C,H11D,H11E), C111(H11F,H11G,H11H), C112(H11I,H11J,H11K), C114(H11L,
 H11M,H11N), C115(H11O,H11P,H11Q), C116(H11R,H11S,H11T), C210(H21A,H21B,H21C),
 C211(H21D,H21E,H21F), C212(H21G,H21H,H21I), C214(H21J,H21K,H21L), C215(H21M,
 H21N,H21O), C216(H21P,H21Q,H21R)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.112
_oxdiff_exptl_absorpt_empirical_full_min 0.393
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.60357(15) 0.40940(17) 0.59294(10) 0.0684(6) Uani 1 1 d . U . . .
Rh11 Rh 0.39064(15) 0.3659(2) 0.40304(10) 0.0885(10) Uani 1 1 d . U . . .
P2 P 0.6029(4) 0.5423(6) 0.6134(2) 0.071(2) Uani 1 1 d D U . . .
P3 P 0.6224(4) 0.2759(6) 0.5924(2) 0.072(2) Uani 1 1 d D U . . .
P12 P 0.3632(4) 0.2287(6) 0.4009(3) 0.081(2) Uani 1 1 d D U . . .
P13 P 0.3974(4) 0.4994(7) 0.3870(3) 0.082(2) Uani 1 1 d D U . . .
N101 N 0.6490(9) 0.3891(11) 0.6539(4) 0.068(5) Uani 1 1 d . U . . .
C102 C 0.6669(10) 0.4568(8) 0.6785(5) 0.072(5) Uani 1 1 d DG U . . .
C103 C 0.6900(10) 0.4453(10) 0.7183(5) 0.074(6) Uani 1 1 d G U . . .
H103 H 0.7023 0.4915 0.7351 0.088 Uiso 1 1 calc R . . . .
C104 C 0.6952(11) 0.3661(12) 0.7336(4) 0.078(6) Uani 1 1 d G U . . .
H104 H 0.7110 0.3582 0.7608 0.094 Uiso 1 1 calc R . . . .
C105 C 0.6772(11) 0.2984(9) 0.7090(5) 0.078(6) Uani 1 1 d G U . . .
H105 H 0.6808 0.2442 0.7194 0.094 Uiso 1 1 calc R . . . .
C106 C 0.6542(10) 0.3099(9) 0.6692(5) 0.075(5) Uani 1 1 d DG U . . .
N201 N 0.3445(9) 0.3552(11) 0.3424(4) 0.066(5) Uani 1 1 d . U . . .
C202 C 0.3378(10) 0.2768(9) 0.3262(5) 0.079(5) Uani 1 1 d DG U . . .
C203 C 0.3154(11) 0.2676(9) 0.2862(6) 0.084(6) Uani 1 1 d G U . . .
H203 H 0.3108 0.2139 0.2752 0.101 Uiso 1 1 calc R . . . .
C204 C 0.2997(10) 0.3367(13) 0.2625(4) 0.081(6) Uani 1 1 d G U . . .
H204 H 0.2844 0.3304 0.2352 0.097 Uiso 1 1 calc R . . . .
C205 C 0.3065(10) 0.4152(10) 0.2787(5) 0.068(5) Uani 1 1 d G U . . .
H205 H 0.2958 0.4625 0.2624 0.082 Uiso 1 1 calc R . . . .
C206 C 0.3289(9) 0.4244(8) 0.3186(5) 0.067(5) Uani 1 1 d DG U . . .
C4 C 0.5704(11) 0.4390(17) 0.5310(7) 0.061(5) Uani 1 1 d D U . . .
H4 H 0.5813 0.4959 0.5255 0.074 Uiso 1 1 calc R . . . .
C5 C 0.5242(11) 0.4375(18) 0.5450(8) 0.063(5) Uani 1 1 d D U . . .
H5 H 0.5126 0.4958 0.5477 0.075 Uiso 1 1 calc R . . . .
C6 C 0.4706(11) 0.3859(19) 0.5359(7) 0.063(5) Uani 1 1 d D U . . .
H6A H 0.4519 0.3989 0.5548 0.075 Uiso 1 1 calc R . . . .
H6B H 0.4840 0.3276 0.5402 0.075 Uiso 1 1 calc R . . . .
C7 C 0.4199(14) 0.393(2) 0.4941(7) 0.072(6) Uani 1 1 d D U . . .
H7A H 0.3808 0.3792 0.4962 0.087 Uiso 1 1 calc R . . . .
H7B H 0.4177 0.4511 0.4860 0.087 Uiso 1 1 calc R . . . .
C8 C 0.4248(13) 0.342(2) 0.4631(8) 0.073(6) Uani 1 1 d D U . . .
H8 H 0.4128 0.2848 0.4668 0.088 Uiso 1 1 calc R . . . .
C9 C 0.4728(12) 0.3367(19) 0.4509(9) 0.075(6) Uani 1 1 d D U . . .
H9 H 0.4874 0.2790 0.4504 0.090 Uiso 1 1 calc R . . . .
C10 C 0.5207(12) 0.3987(19) 0.4610(8) 0.071(6) Uani 1 1 d D U . . .
H10A H 0.5035 0.4541 0.4615 0.085 Uiso 1 1 calc R . . . .
H10B H 0.5394 0.3990 0.4415 0.085 Uiso 1 1 calc R . . . .
C11 C 0.5701(13) 0.3781(18) 0.5022(7) 0.067(5) Uani 1 1 d D U . . .
H11A H 0.5619 0.3227 0.5104 0.080 Uiso 1 1 calc R . . . .
H11B H 0.6104 0.3766 0.5004 0.080 Uiso 1 1 calc R . . . .
C107 C 0.6641(11) 0.5392(14) 0.6622(6) 0.072(5) Uani 1 1 d D U . . .
H10C H 0.7032 0.5529 0.6602 0.086 Uiso 1 1 calc R . . . .
H10D H 0.6560 0.5805 0.6792 0.086 Uiso 1 1 calc R . . . .
C108 C 0.6251(15) 0.2457(16) 0.6409(4) 0.075(5) Uani 1 1 d D U . . .
H10E H 0.5835 0.2365 0.6398 0.090 Uiso 1 1 calc R . . . .
H10F H 0.6478 0.1934 0.6490 0.090 Uiso 1 1 calc R . . . .
C109 C 0.6252(12) 0.6363(12) 0.5933(7) 0.083(6) Uani 1 1 d D U . . .
C110 C 0.6774(15) 0.614(2) 0.5790(11) 0.090(9) Uani 1 1 d D U . . .
H11C H 0.7154 0.6079 0.6013 0.134 Uiso 1 1 calc GR . . . .
H11D H 0.6817 0.6587 0.5624 0.134 Uiso 1 1 calc GR . . . .
H11E H 0.6678 0.5626 0.5643 0.134 Uiso 1 1 calc GR . . . .
C111 C 0.5738(16) 0.663(2) 0.5541(8) 0.089(9) Uani 1 1 d D U . . .
H11F H 0.5557 0.6137 0.5389 0.133 Uiso 1 1 calc GR . . . .
H11G H 0.5911 0.6978 0.5394 0.133 Uiso 1 1 calc GR . . . .
H11H H 0.5428 0.6941 0.5595 0.133 Uiso 1 1 calc GR . . . .
C112 C 0.6398(18) 0.712(2) 0.6221(10) 0.090(9) Uani 1 1 d D U . . .
H11I H 0.6679 0.6940 0.6477 0.136 Uiso 1 1 calc GR . . . .
H11J H 0.6023 0.7316 0.6240 0.136 Uiso 1 1 calc GR . . . .
H11K H 0.6582 0.7561 0.6125 0.136 Uiso 1 1 calc GR . . . .
C113 C 0.6981(8) 0.2483(16) 0.5927(7) 0.081(6) Uani 1 1 d D U . . .
C114 C 0.7449(18) 0.319(2) 0.6122(12) 0.109(11) Uani 1 1 d D U . . .
H11L H 0.7306 0.3709 0.5981 0.164 Uiso 1 1 calc GR . . . .
H11M H 0.7842 0.3046 0.6115 0.164 Uiso 1 1 calc GR . . . .
H11N H 0.7488 0.3259 0.6391 0.164 Uiso 1 1 calc GR . . . .
C115 C 0.6984(16) 0.245(2) 0.5507(8) 0.079(8) Uani 1 1 d D U . . .
H11O H 0.6736 0.1983 0.5366 0.119 Uiso 1 1 calc GR . . . .
H11P H 0.7400 0.2377 0.5522 0.119 Uiso 1 1 calc GR . . . .
H11Q H 0.6819 0.2964 0.5371 0.119 Uiso 1 1 calc GR . . . .
C116 C 0.7269(18) 0.166(2) 0.6146(12) 0.100(10) Uani 1 1 d D U . . .
H11R H 0.7386 0.1743 0.6425 0.149 Uiso 1 1 calc GR . . . .
H11S H 0.7627 0.1520 0.6091 0.149 Uiso 1 1 calc GR . . . .
H11T H 0.6973 0.1214 0.6059 0.149 Uiso 1 1 calc GR . . . .
C117 C 0.5357(10) 0.5724(17) 0.6237(10) 0.086(6) Uani 1 1 d D U . . .
H11U H 0.5471 0.6166 0.6434 0.103 Uiso 1 1 calc R . . . .
H11V H 0.5044 0.5948 0.5998 0.103 Uiso 1 1 calc R . . . .
C118 C 0.5094(9) 0.499(2) 0.6382(11) 0.103(7) Uani 1 1 d D U . . .
H11W H 0.5175 0.4478 0.6268 0.124 Uiso 1 1 calc R . . . .
H11X H 0.5299 0.4954 0.6666 0.124 Uiso 1 1 calc R . . . .
C119 C 0.4417(10) 0.5083(18) 0.6276(14) 0.118(8) Uani 1 1 d D U . . .
H11Y H 0.4346 0.5529 0.6435 0.141 Uiso 1 1 calc R . . . .
H H 0.4227 0.5253 0.6002 0.141 Uiso 1 1 calc R . . . .
C120 C 0.4110(11) 0.4302(18) 0.6334(15) 0.130(8) Uani 1 1 d D U . . .
H12A H 0.4310 0.4116 0.6605 0.156 Uiso 1 1 calc R . . . .
H12B H 0.4162 0.3862 0.6165 0.156 Uiso 1 1 calc R . . . .
C121 C 0.3438(11) 0.4423(17) 0.6244(14) 0.134(9) Uani 1 1 d D U . . .
H12C H 0.3388 0.4872 0.6409 0.160 Uiso 1 1 calc R . . . .
H12D H 0.3239 0.4602 0.5971 0.160 Uiso 1 1 calc R . . . .
C122 C 0.3121(13) 0.3659(17) 0.6305(10) 0.138(9) Uani 1 1 d D U . . .
H12E H 0.2680 0.3728 0.6165 0.165 Uiso 1 1 calc R . . . .
H12F H 0.3198 0.3608 0.6584 0.165 Uiso 1 1 calc R . . . .
C123 C 0.3319(17) 0.2866(17) 0.6169(8) 0.125(8) Uani 1 1 d D U . . .
H12G H 0.3223 0.2393 0.6304 0.149 Uiso 1 1 calc R . . . .
H12H H 0.3763 0.2880 0.6243 0.149 Uiso 1 1 calc R . . . .
C124 C 0.3019(13) 0.2732(19) 0.5735(7) 0.110(8) Uani 1 1 d D U . . .
H12I H 0.3100 0.3215 0.5600 0.132 Uiso 1 1 calc R . . . .
H12J H 0.2576 0.2694 0.5663 0.132 Uiso 1 1 calc R . . . .
C125 C 0.3238(11) 0.1955(18) 0.5599(10) 0.105(7) Uani 1 1 d D U . . .
H12K H 0.2953 0.1816 0.5335 0.126 Uiso 1 1 calc R . . . .
H12L H 0.3237 0.1491 0.5772 0.126 Uiso 1 1 calc R . . . .
C126 C 0.3870(12) 0.2045(15) 0.5595(12) 0.098(7) Uani 1 1 d D U . . .
H12M H 0.4143 0.2271 0.5847 0.118 Uiso 1 1 calc R . . . .
H12N H 0.3857 0.2445 0.5392 0.118 Uiso 1 1 calc R . . . .
C127 C 0.4129(9) 0.1231(15) 0.5522(10) 0.097(7) Uani 1 1 d D U . . .
H12O H 0.4236 0.0881 0.5755 0.116 Uiso 1 1 calc R . . . .
H12P H 0.3815 0.0939 0.5306 0.116 Uiso 1 1 calc R . . . .
C128 C 0.4687(8) 0.1344(19) 0.5422(7) 0.088(7) Uani 1 1 d D U . . .
H12Q H 0.4594 0.1750 0.5210 0.105 Uiso 1 1 calc R . . . .
H12R H 0.4784 0.0812 0.5329 0.105 Uiso 1 1 calc R . . . .
C129 C 0.5237(9) 0.164(2) 0.5765(6) 0.075(6) Uani 1 1 d D U . . .
H12S H 0.5121 0.2123 0.5885 0.090 Uiso 1 1 calc R . . . .
H12T H 0.5370 0.1196 0.5961 0.090 Uiso 1 1 calc R . . . .
C130 C 0.5762(10) 0.1880(16) 0.5649(8) 0.073(5) Uani 1 1 d D U . . .
H13A H 0.5599 0.2022 0.5371 0.088 Uiso 1 1 calc R . . . .
H13B H 0.6029 0.1394 0.5684 0.088 Uiso 1 1 calc R . . . .
C207 C 0.3512(16) 0.2021(15) 0.3500(5) 0.082(6) Uani 1 1 d D U . . .
H20A H 0.3880 0.1754 0.3491 0.098 Uiso 1 1 calc R . . . .
H20B H 0.3172 0.1627 0.3396 0.098 Uiso 1 1 calc R . . . .
C208 C 0.3356(12) 0.5032(15) 0.3386(6) 0.076(5) Uani 1 1 d D U . . .
H20C H 0.2971 0.5174 0.3414 0.091 Uiso 1 1 calc R . . . .
H20D H 0.3443 0.5470 0.3229 0.091 Uiso 1 1 calc R . . . .
C209 C 0.2901(8) 0.2000(16) 0.4044(8) 0.085(6) Uani 1 1 d D U . . .
C210 C 0.2432(16) 0.268(2) 0.3814(10) 0.092(9) Uani 1 1 d D U . . .
H21A H 0.2498 0.3182 0.3972 0.138 Uiso 1 1 calc GR . . . .
H21B H 0.2021 0.2476 0.3755 0.138 Uiso 1 1 calc GR . . . .
H21C H 0.2487 0.2806 0.3573 0.138 Uiso 1 1 calc GR . . . .
C211 C 0.2999(18) 0.208(3) 0.4483(8) 0.097(10) Uani 1 1 d D U . . .
H21D H 0.3347 0.1744 0.4638 0.146 Uiso 1 1 calc GR . . . .
H21E H 0.2637 0.1884 0.4521 0.146 Uiso 1 1 calc GR . . . .
H21F H 0.3073 0.2658 0.4562 0.146 Uiso 1 1 calc GR . . . .
C212 C 0.2632(19) 0.112(2) 0.3893(13) 0.107(11) Uani 1 1 d D U . . .
H21G H 0.2516 0.1101 0.3612 0.161 Uiso 1 1 calc GR . . . .
H21H H 0.2276 0.1026 0.3956 0.161 Uiso 1 1 calc GR . . . .
H21I H 0.2937 0.0701 0.4015 0.161 Uiso 1 1 calc GR . . . .
C213 C 0.3813(12) 0.5962(13) 0.4081(8) 0.088(6) Uani 1 1 d D U . . .
C214 C 0.3278(17) 0.573(3) 0.4211(13) 0.108(11) Uani 1 1 d D U . . .
H21J H 0.3078 0.5231 0.4078 0.162 Uiso 1 1 calc GR . . . .
H21K H 0.2985 0.6188 0.4146 0.162 Uiso 1 1 calc GR . . . .
H21L H 0.3436 0.5641 0.4491 0.162 Uiso 1 1 calc GR . . . .
C215 C 0.4372(15) 0.625(2) 0.4442(10) 0.089(9) Uani 1 1 d D U . . .
H21M H 0.4665 0.5799 0.4531 0.134 Uiso 1 1 calc GR . . . .
H21N H 0.4238 0.6411 0.4650 0.134 Uiso 1 1 calc GR . . . .
H21O H 0.4563 0.6727 0.4371 0.134 Uiso 1 1 calc GR . . . .
C216 C 0.360(2) 0.671(2) 0.3790(12) 0.113(12) Uani 1 1 d D U . . .
H21P H 0.3827 0.6694 0.3617 0.170 Uiso 1 1 calc GR . . . .
H21Q H 0.3686 0.7226 0.3934 0.170 Uiso 1 1 calc GR . . . .
H21R H 0.3170 0.6660 0.3637 0.170 Uiso 1 1 calc GR . . . .
C217 C 0.4128(10) 0.1415(17) 0.4266(9) 0.088(6) Uani 1 1 d D U . . .
H21S H 0.4251 0.1497 0.4548 0.105 Uiso 1 1 calc R . . . .
H21T H 0.3894 0.0896 0.4196 0.105 Uiso 1 1 calc R . . . .
C218 C 0.4693(10) 0.133(2) 0.4172(7) 0.082(6) Uani 1 1 d D U . . .
H21U H 0.4599 0.0968 0.3942 0.098 Uiso 1 1 calc R . . . .
H21V H 0.4807 0.1877 0.4106 0.098 Uiso 1 1 calc R . . . .
C219 C 0.5227(8) 0.0966(19) 0.4503(7) 0.083(6) Uani 1 1 d D U . . .
H21W H 0.5312 0.1316 0.4735 0.099 Uiso 1 1 calc R . . . .
H21X H 0.5116 0.0410 0.4564 0.099 Uiso 1 1 calc R . . . .
C220 C 0.5798(10) 0.0896(15) 0.4417(10) 0.095(7) Uani 1 1 d D U . . .
H22A H 0.6124 0.0666 0.4647 0.114 Uiso 1 1 calc R . . . .
H22B H 0.5724 0.0501 0.4202 0.114 Uiso 1 1 calc R . . . .
C221 C 0.6012(14) 0.1705(15) 0.4311(12) 0.102(7) Uani 1 1 d D U . . .
H22C H 0.6103 0.2094 0.4530 0.122 Uiso 1 1 calc R . . . .
H22D H 0.5681 0.1947 0.4087 0.122 Uiso 1 1 calc R . . . .
C222 C 0.6570(13) 0.1621(18) 0.4210(12) 0.121(8) Uani 1 1 d D U . . .
H22E H 0.6554 0.1085 0.4080 0.145 Uiso 1 1 calc R . . . .
H22F H 0.6934 0.1619 0.4452 0.145 Uiso 1 1 calc R . . . .
C223 C 0.6630(19) 0.2311(17) 0.3949(10) 0.135(9) Uani 1 1 d D U . . .
H22G H 0.7027 0.2259 0.3923 0.162 Uiso 1 1 calc R . . . .
H22H H 0.6312 0.2242 0.3688 0.162 Uiso 1 1 calc R . . . .
C224 C 0.658(2) 0.3166(17) 0.4096(10) 0.148(9) Uani 1 1 d D U . . .
H22I H 0.6156 0.3254 0.4070 0.178 Uiso 1 1 calc R . . . .
H22J H 0.6835 0.3189 0.4375 0.178 Uiso 1 1 calc R . . . .
C225 C 0.6761(15) 0.3864(19) 0.3897(11) 0.141(9) Uani 1 1 d D U . . .
H22K H 0.7170 0.3746 0.3901 0.169 Uiso 1 1 calc R . . . .
H22L H 0.6789 0.4374 0.4048 0.169 Uiso 1 1 calc R . . . .
C226 C 0.6346(13) 0.403(2) 0.3484(10) 0.142(9) Uani 1 1 d D U . . .
H22M H 0.6435 0.3616 0.3316 0.171 Uiso 1 1 calc R . . . .
H22N H 0.6442 0.4579 0.3409 0.171 Uiso 1 1 calc R . . . .
C227 C 0.5679(12) 0.399(2) 0.3405(12) 0.138(9) Uani 1 1 d D U . . .
H22O H 0.5601 0.3520 0.3548 0.166 Uiso 1 1 calc R . . . .
H22P H 0.5456 0.3892 0.3126 0.166 Uiso 1 1 calc R . . . .
C228 C 0.5427(14) 0.4766(18) 0.3517(13) 0.126(8) Uani 1 1 d D U . . .
H22Q H 0.5414 0.5212 0.3333 0.151 Uiso 1 1 calc R . . . .
H22R H 0.5704 0.4944 0.3777 0.151 Uiso 1 1 calc R . . . .
C229 C 0.4795(11) 0.465(2) 0.3520(12) 0.108(7) Uani 1 1 d D U . . .
H22S H 0.4494 0.4688 0.3252 0.130 Uiso 1 1 calc R . . . .
H22T H 0.4765 0.4093 0.3620 0.130 Uiso 1 1 calc R . . . .
C230 C 0.4647(12) 0.529(2) 0.3769(11) 0.093(6) Uani 1 1 d D U . . .
H23A H 0.4571 0.5833 0.3634 0.111 Uiso 1 1 calc R . . . .
H23B H 0.4997 0.5359 0.4016 0.111 Uiso 1 1 calc R . . . .
F401 F 0.3717(12) 0.6185(19) 0.6754(8) 0.087(8) Uani 0.5 1 d D U P A 1
F402 F 0.3793(13) 0.7114(19) 0.7192(10) 0.100(8) Uani 0.5 1 d D U P A 1
F403 F 0.4298(13) 0.5955(19) 0.7359(9) 0.100(9) Uani 0.5 1 d D U P A 1
F404 F 0.6453(12) 0.6204(15) 0.7538(8) 0.115(7) Uani 1 1 d . U . . .
F405 F 0.6524(10) 0.7437(15) 0.7741(6) 0.103(6) Uani 1 1 d . U . . .
F406 F 0.6704(9) 0.7105(14) 0.7246(6) 0.095(6) Uani 1 1 d . U . . .
F407 F 0.3732(13) 1.003(2) 0.7494(8) 0.137(8) Uani 1 1 d . U . . .
F408 F 0.3235(12) 0.9299(18) 0.7025(8) 0.127(7) Uani 1 1 d . U . . .
F409 F 0.3121(12) 1.0616(19) 0.7028(9) 0.134(8) Uani 1 1 d . U . . .
F410 F 0.4933(14) 1.2369(16) 0.7140(9) 0.101(9) Uani 0.5 1 d D U P B 1
F411 F 0.5607(9) 1.1832(16) 0.6977(9) 0.085(8) Uani 0.5 1 d D U P B 1
F412 F 0.4814(14) 1.2309(16) 0.6553(8) 0.097(9) Uani 0.5 1 d D U P B 1
F413 F 0.3503(13) 0.6248(16) 0.5584(8) 0.121(8) Uani 1 1 d . U . . .
F414 F 0.4170(11) 0.6474(15) 0.5323(7) 0.115(7) Uani 1 1 d . U . . .
F415 F 0.3217(9) 0.6601(14) 0.4995(6) 0.106(7) Uani 1 1 d . U . . .
F416 F 0.2911(9) 0.9987(13) 0.5016(7) 0.097(6) Uani 1 1 d . U . . .
F417 F 0.2258(9) 0.9205(14) 0.5056(7) 0.101(6) Uani 1 1 d . U . . .
F418 F 0.2694(11) 1.0055(15) 0.5504(7) 0.111(7) Uani 1 1 d . U . . .
F419 F 0.5393(11) 0.922(2) 0.5149(6) 0.087(8) Uani 0.5 1 d D U P C 1
F420 F 0.6225(14) 0.8509(16) 0.5376(8) 0.087(8) Uani 0.5 1 d D U P C 1
F421 F 0.6254(13) 0.9847(16) 0.5380(7) 0.079(8) Uani 0.5 1 d D U P C 1
F422 F 0.7489(7) 0.9810(18) 0.6758(6) 0.054(7) Uani 0.5 1 d D U P D 1
F423 F 0.6918(11) 1.0656(12) 0.6921(7) 0.062(8) Uani 0.5 1 d D U P D 1
F424 F 0.7077(10) 0.9413(15) 0.7159(5) 0.060(8) Uani 0.5 1 d D U P D 1
F501 F 0.4099(14) 0.676(2) 0.7427(8) 0.099(9) Uani 0.5 1 d D U P A 2
F502 F 0.4215(14) 0.5688(13) 0.7110(11) 0.093(9) Uani 0.5 1 d D U P A 2
F503 F 0.3578(10) 0.666(2) 0.6802(9) 0.106(10) Uani 0.5 1 d D U P A 2
F510 F 0.5082(15) 1.2135(16) 0.6565(8) 0.097(9) Uani 0.5 1 d D U P B 2
F511 F 0.4705(14) 1.2482(14) 0.6968(10) 0.091(9) Uani 0.5 1 d D U P B 2
F512 F 0.5559(11) 1.1907(18) 0.7159(9) 0.109(10) Uani 0.5 1 d D U P B 2
F519 F 0.6478(11) 0.8822(18) 0.5456(7) 0.066(7) Uani 0.5 1 d D U P C 2
F520 F 0.5921(15) 0.9915(15) 0.5272(7) 0.087(8) Uani 0.5 1 d D U P C 2
F521 F 0.5506(13) 0.870(2) 0.5188(7) 0.096(9) Uani 0.5 1 d D U P C 2
F522 F 0.6852(11) 1.0531(14) 0.7003(7) 0.066(8) Uani 0.5 1 d D U P D 2
F523 F 0.7195(10) 0.9270(14) 0.7111(5) 0.060(8) Uani 0.5 1 d D U P D 2
F524 F 0.7437(8) 1.0068(18) 0.6722(7) 0.064(8) Uani 0.5 1 d D U P D 2
C401 C 0.4967(13) 0.8029(18) 0.6685(8) 0.058(4) Uani 1 1 d . U . . .
C402 C 0.4527(14) 0.7614(18) 0.6750(8) 0.062(5) Uani 1 1 d . U . . .
H402 H 0.4123 0.7787 0.6611 0.075 Uiso 1 1 calc R . . . .
C403 C 0.4618(13) 0.6933(16) 0.7011(7) 0.071(5) Uani 1 1 d D U . . .
C404 C 0.5234(15) 0.672(2) 0.7250(9) 0.073(5) Uani 1 1 d . U . . .
H404 H 0.5327 0.6289 0.7438 0.087 Uiso 1 1 calc R . . . .
C405 C 0.5690(15) 0.718(2) 0.7187(8) 0.069(5) Uani 1 1 d . U . . .
C406 C 0.5563(14) 0.7802(19) 0.6918(8) 0.063(5) Uani 1 1 d . U . . .
H406 H 0.5889 0.8089 0.6888 0.076 Uiso 1 1 calc R . . . .
C407 C 0.4155(15) 0.6561(15) 0.7078(5) 0.092(6) Uani 1 1 d D U . . .
C408 C 0.6323(16) 0.697(2) 0.7442(9) 0.078(6) Uani 1 1 d . U . . .
C409 C 0.4614(13) 0.9628(19) 0.6597(9) 0.064(5) Uani 1 1 d . U . . .
C410 C 0.4149(15) 0.952(2) 0.6742(9) 0.072(5) Uani 1 1 d . U . . .
H410 H 0.3947 0.9003 0.6710 0.087 Uiso 1 1 calc R . . . .
C411 C 0.3985(17) 1.016(2) 0.6932(10) 0.084(6) Uani 1 1 d . U . . .
C412 C 0.4265(16) 1.092(2) 0.6998(10) 0.080(6) Uani 1 1 d . U . . .
H412 H 0.4161 1.1339 0.7140 0.096 Uiso 1 1 calc R . . . .
C413 C 0.4713(13) 1.105(2) 0.6844(8) 0.076(5) Uani 1 1 d D U . . .
C414 C 0.4880(15) 1.036(2) 0.6661(9) 0.073(6) Uani 1 1 d . U . . .
H414 H 0.5209 1.0432 0.6580 0.088 Uiso 1 1 calc R . . . .
C415 C 0.351(2) 0.998(3) 0.7109(14) 0.110(7) Uani 1 1 d . U . . .
C416 C 0.5004(10) 1.186(2) 0.6880(5) 0.091(6) Uani 1 1 d D U . . .
C417 C 0.4228(12) 0.8585(17) 0.5979(8) 0.058(4) Uani 1 1 d . U . . .
C418 C 0.4173(12) 0.7749(17) 0.5824(8) 0.056(5) Uani 1 1 d . U . . .
H418 H 0.4459 0.7342 0.5962 0.068 Uiso 1 1 calc R . . . .
C419 C 0.3727(13) 0.7544(18) 0.5490(8) 0.059(5) Uani 1 1 d . U . . .
C420 C 0.3244(12) 0.8110(16) 0.5303(7) 0.051(4) Uani 1 1 d . U . . .
H420 H 0.2900 0.7948 0.5084 0.062 Uiso 1 1 calc R . . . .
C421 C 0.3297(13) 0.8916(18) 0.5455(8) 0.057(4) Uani 1 1 d . U . . .
C422 C 0.3762(12) 0.9128(18) 0.5785(8) 0.056(5) Uani 1 1 d . U . . .
H422 H 0.3769 0.9666 0.5888 0.067 Uiso 1 1 calc R . . . .
C423 C 0.3632(16) 0.668(2) 0.5336(10) 0.078(6) Uani 1 1 d . U . . .
C424 C 0.2784(14) 0.949(2) 0.5259(9) 0.070(5) Uani 1 1 d . U . . .
C425 C 0.5382(13) 0.9070(17) 0.6274(8) 0.058(5) Uani 1 1 d . U . . .
C426 C 0.5382(14) 0.9047(17) 0.5911(8) 0.059(5) Uani 1 1 d . U . . .
H426 H 0.5016 0.8915 0.5702 0.070 Uiso 1 1 calc R . . . .
C427 C 0.5911(11) 0.9213(14) 0.5829(8) 0.067(5) Uani 1 1 d D U . . .
C428 C 0.6447(14) 0.9519(18) 0.6133(8) 0.063(5) Uani 1 1 d . U . . .
H428 H 0.6789 0.9685 0.6080 0.076 Uiso 1 1 calc R . . . .
C429 C 0.6448(11) 0.9566(12) 0.6508(7) 0.059(5) Uani 1 1 d D U . . .
C430 C 0.5912(12) 0.9359(17) 0.6560(8) 0.055(5) Uani 1 1 d . U . . .
H430 H 0.5912 0.9420 0.6813 0.066 Uiso 1 1 calc R . . . .
C431 C 0.5945(7) 0.9179(10) 0.5467(10) 0.079(6) Uani 1 1 d D U . . .
C432 C 0.6960(10) 0.9842(9) 0.6822(7) 0.062(5) Uani 1 1 d D U . . .
B400 B 0.4793(15) 0.877(2) 0.6383(9) 0.058(4) Uani 1 1 d . U . . .
F601 F 0.4960(14) 1.1890(17) 0.3386(9) 0.140(9) Uani 1 1 d . U . . .
F602 F 0.4333(13) 1.1503(16) 0.2881(10) 0.149(9) Uani 1 1 d . U . . .
F603 F 0.5191(14) 1.2137(19) 0.2922(9) 0.145(9) Uani 1 1 d . U . . .
F604 F 0.6807(13) 1.0482(18) 0.2928(11) 0.096(8) Uani 0.5 1 d D U P E 1
F605 F 0.6325(14) 0.953(2) 0.2532(8) 0.099(9) Uani 0.5 1 d D U P E 1
F606 F 0.6903(12) 0.922(2) 0.3119(9) 0.097(8) Uani 0.5 1 d D U P E 1
F607 F 0.3355(11) 0.7242(16) 0.2284(7) 0.087(9) Uani 0.5 1 d D U P F 1
F608 F 0.3316(10) 0.654(2) 0.2778(7) 0.083(9) Uani 0.5 1 d D U P F 1
F609 F 0.3627(12) 0.5935(14) 0.2361(8) 0.091(9) Uani 0.5 1 d D U P F 1
F610 F 0.5721(13) 0.5604(16) 0.2712(10) 0.104(9) Uani 0.5 1 d D U P G 1
F611 F 0.6012(14) 0.678(2) 0.2620(9) 0.102(9) Uani 0.5 1 d D U P G 1
F612 F 0.6347(10) 0.625(2) 0.3180(7) 0.091(9) Uani 0.5 1 d D U P G 1
F613 F 0.5818(11) 0.6091(15) 0.4577(10) 0.082(9) Uani 0.5 1 d D U P H 1
F614 F 0.6568(15) 0.5922(13) 0.4443(9) 0.094(9) Uani 0.5 1 d D U P H 1
F615 F 0.6665(13) 0.6323(16) 0.4984(6) 0.088(9) Uani 0.5 1 d D U P H 1
F616 F 0.7713(9) 0.8890(14) 0.4886(8) 0.103(6) Uani 1 1 d . U . . .
F617 F 0.7083(11) 0.9681(15) 0.4990(7) 0.106(6) Uani 1 1 d . U . . .
F618 F 0.7268(13) 0.9774(15) 0.4470(7) 0.123(8) Uani 1 1 d . U . . .
F619 F 0.3534(9) 0.8476(14) 0.4517(6) 0.095(6) Uani 1 1 d . U . . .
F620 F 0.4116(12) 0.9458(16) 0.4724(6) 0.111(7) Uani 1 1 d . U . . .
F621 F 0.4446(10) 0.8293(13) 0.4742(5) 0.089(5) Uani 1 1 d . U . . .
F622 F 0.2488(8) 0.9599(14) 0.3237(6) 0.090(5) Uani 1 1 d . U . . .
F623 F 0.2839(7) 0.9038(11) 0.2837(6) 0.078(5) Uani 1 1 d . U . . .
F624 F 0.3052(9) 1.0260(11) 0.2977(5) 0.085(5) Uani 1 1 d . U . . .
F704 F 0.6583(15) 0.8975(17) 0.2829(11) 0.105(9) Uani 0.5 1 d D U P E 2
F705 F 0.7022(10) 1.002(3) 0.3178(9) 0.112(9) Uani 0.5 1 d D U P E 2
F706 F 0.6435(15) 1.020(2) 0.2582(9) 0.103(9) Uani 0.5 1 d D U P E 2
F707 F 0.3612(12) 0.5820(13) 0.2492(9) 0.084(9) Uani 0.5 1 d D U P F 2
F708 F 0.3436(11) 0.7026(18) 0.2200(6) 0.091(9) Uani 0.5 1 d D U P F 2
F709 F 0.3260(9) 0.684(2) 0.2732(8) 0.083(9) Uani 0.5 1 d D U P F 2
F710 F 0.6238(13) 0.6923(17) 0.2835(11) 0.102(9) Uani 0.5 1 d D U P G 2
F711 F 0.6193(12) 0.5855(19) 0.3142(8) 0.087(9) Uani 0.5 1 d D U P G 2
F712 F 0.5682(13) 0.593(2) 0.2542(8) 0.102(9) Uani 0.5 1 d D U P G 2
F713 F 0.6826(11) 0.6229(15) 0.4898(7) 0.075(8) Uani 0.5 1 d D U P H 2
F714 F 0.5903(12) 0.6213(16) 0.4738(9) 0.086(9) Uani 0.5 1 d D U P H 2
F715 F 0.6278(16) 0.5883(12) 0.4348(8) 0.100(10) Uani 0.5 1 d D U P H 2
C601 C 0.5342(12) 0.9391(18) 0.3356(7) 0.057(4) Uani 1 1 d . U . . .
C602 C 0.5072(14) 1.0174(18) 0.3298(8) 0.064(5) Uani 1 1 d . U . . .
H602 H 0.4766 1.0278 0.3397 0.077 Uiso 1 1 calc R . . . .
C603 C 0.5234(15) 1.082(2) 0.3099(9) 0.072(5) Uani 1 1 d . U . . .
C604 C 0.5699(15) 1.069(2) 0.2968(9) 0.071(5) Uani 1 1 d . U . . .
H604 H 0.5831 1.1115 0.2845 0.085 Uiso 1 1 calc R . . . .
C605 C 0.5977(15) 0.9880(17) 0.3024(8) 0.076(5) Uani 1 1 d D U . . .
C606 C 0.5827(14) 0.929(2) 0.3217(9) 0.069(5) Uani 1 1 d . U . . .
H606 H 0.6046 0.8788 0.3267 0.083 Uiso 1 1 calc R . . . .
C607 C 0.490(2) 1.161(3) 0.3042(14) 0.103(7) Uani 1 1 d . U . . .
C608 C 0.6474(16) 0.9776(12) 0.2909(6) 0.093(6) Uani 1 1 d D U . . .
C609 C 0.5000(13) 0.7748(19) 0.3284(8) 0.062(5) Uani 1 1 d . U . . .
C610 C 0.4428(14) 0.7554(19) 0.3069(8) 0.067(5) Uani 1 1 d . U . . .
H610 H 0.4103 0.7845 0.3099 0.080 Uiso 1 1 calc R . . . .
C611 C 0.4315(16) 0.6927(16) 0.2802(8) 0.078(5) Uani 1 1 d D U . . .
C612 C 0.4772(16) 0.647(2) 0.2721(10) 0.078(6) Uani 1 1 d . U . . .
H612 H 0.4693 0.6041 0.2535 0.093 Uiso 1 1 calc R . . . .
C613 C 0.5330(15) 0.6741(19) 0.2950(8) 0.081(5) Uani 1 1 d D U . . .
C614 C 0.5480(15) 0.736(2) 0.3235(9) 0.072(5) Uani 1 1 d . U . . .
H614 H 0.5887 0.7498 0.3385 0.086 Uiso 1 1 calc R . . . .
C615 C 0.3669(17) 0.6667(11) 0.2561(7) 0.086(6) Uani 1 1 d D U . . .
C616 C 0.5891(16) 0.6329(15) 0.2861(5) 0.099(6) Uani 1 1 d D U . . .
C617 C 0.5750(12) 0.8378(17) 0.3981(7) 0.052(4) Uani 1 1 d . U . . .
C618 C 0.5798(11) 0.7598(16) 0.4138(7) 0.052(4) Uani 1 1 d . U . . .
H618 H 0.5492 0.7202 0.4016 0.062 Uiso 1 1 calc R . . . .
C619 C 0.6291(10) 0.7380(18) 0.4475(6) 0.063(5) Uani 1 1 d D U . . .
C620 C 0.6737(13) 0.7929(19) 0.4666(8) 0.064(5) Uani 1 1 d . U . . .
H620 H 0.7054 0.7781 0.4901 0.077 Uiso 1 1 calc R . . . .
C621 C 0.6714(14) 0.8701(19) 0.4508(9) 0.065(5) Uani 1 1 d . U . . .
C622 C 0.6218(12) 0.8929(18) 0.4164(8) 0.056(5) Uani 1 1 d . U . . .
H622 H 0.6206 0.9466 0.4060 0.067 Uiso 1 1 calc R . . . .
C623 C 0.6320(7) 0.665(2) 0.4585(5) 0.082(6) Uani 1 1 d D U . . .
C624 C 0.7167(16) 0.932(2) 0.4716(10) 0.079(6) Uani 1 1 d . U . . .
C625 C 0.4576(11) 0.8845(15) 0.3691(7) 0.046(4) Uani 1 1 d . U . . .
C626 C 0.4555(13) 0.8755(16) 0.4072(8) 0.054(5) Uani 1 1 d . U . . .
H626 H 0.4907 0.8606 0.4287 0.065 Uiso 1 1 calc R . . . .
C627 C 0.4017(11) 0.8889(16) 0.4118(7) 0.052(4) Uani 1 1 d . U . . .
C628 C 0.3526(12) 0.9226(17) 0.3840(7) 0.056(5) Uani 1 1 d . U . . .
H628 H 0.3191 0.9401 0.3900 0.067 Uiso 1 1 calc R . . . .
C629 C 0.3515(13) 0.9312(18) 0.3478(8) 0.061(5) Uani 1 1 d . U . . .
C630 C 0.4038(11) 0.9142(17) 0.3404(8) 0.055(5) Uani 1 1 d . U . . .
H630 H 0.4029 0.9229 0.3150 0.066 Uiso 1 1 calc R . . . .
C631 C 0.4055(14) 0.893(2) 0.4546(10) 0.067(5) Uani 1 1 d . U . . .
C632 C 0.2976(14) 0.969(2) 0.3143(9) 0.072(6) Uani 1 1 d . U . . .
B600 B 0.5171(14) 0.859(2) 0.3578(9) 0.055(4) Uani 1 1 d . U . . .
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'
B B 0.0090 0.0039 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -22 0.0301
0 0 23 0.0024
-15 0 12 0.0479
15 0 -12 0.0512
0 10 -2 0.0732
1 -10 2 0.1074
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
P3 Rh1 P2 162.1(3) . . ?
N101 Rh1 P2 81.6(5) . . ?
N101 Rh1 P3 80.6(5) . . ?
N101 Rh1 C4 171.1(9) . . ?
C4 Rh1 P2 95.8(7) . . ?
C4 Rh1 P3 101.4(7) . . ?
C5 Rh1 P2 87.9(8) . . ?
C5 Rh1 P3 108.9(8) . . ?
C5 Rh1 N101 150.1(9) . . ?
C5 Rh1 C4 37.5(7) . . ?
P13 Rh11 P12 163.1(3) . . ?
N201 Rh11 P12 81.8(6) . . ?
N201 Rh11 P13 81.7(6) . . ?
N201 Rh11 C9 144.4(9) . . ?
C8 Rh11 P12 81.6(9) . . ?
C8 Rh11 P13 114.5(9) . . ?
C8 Rh11 N201 163.2(10) . . ?
C8 Rh11 C9 38.0(8) . . ?
C9 Rh11 P12 88.6(8) . . ?
C9 Rh11 P13 107.2(8) . . ?
C107 P2 Rh1 101.5(9) . . ?
C107 P2 C109 100.3(11) . . ?
C109 P2 Rh1 126.5(9) . . ?
C117 P2 Rh1 115.7(10) . . ?
C117 P2 C107 103.1(16) . . ?
C117 P2 C109 105.7(13) . . ?
C108 P3 Rh1 100.4(10) . . ?
C108 P3 C113 104.8(14) . . ?
C113 P3 Rh1 115.9(9) . . ?
C130 P3 Rh1 132.5(11) . . ?
C130 P3 C108 97.6(12) . . ?
C130 P3 C113 101.1(12) . . ?
C207 P12 Rh11 101.0(9) . . ?
C209 P12 Rh11 119.9(10) . . ?
C209 P12 C207 103.2(15) . . ?
C217 P12 Rh11 126.5(12) . . ?
C217 P12 C207 100.0(14) . . ?
C217 P12 C209 101.9(12) . . ?
C208 P13 Rh11 100.3(10) . . ?
C208 P13 C213 99.7(12) . . ?
C213 P13 Rh11 130.3(11) . . ?
C230 P13 Rh11 117.3(12) . . ?
C230 P13 C208 103.0(17) . . ?
C230 P13 C213 101.5(14) . . ?
C102 N101 Rh1 119.1(10) . . ?
C102 N101 C106 120.0 . . ?
C106 N101 Rh1 120.5(10) . . ?
N101 C102 C107 119.4(15) . . ?
C103 C102 N101 120.0 . . ?
C103 C102 C107 120.5(14) . . ?
C102 C103 C104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C106 C105 C104 120.0 . . ?
N101 C106 C108 114.7(15) . . ?
C105 C106 N101 120.0 . . ?
C105 C106 C108 124.6(14) . . ?
C202 N201 Rh11 117.9(10) . . ?
C202 N201 C206 120.0 . . ?
C206 N201 Rh11 121.5(10) . . ?
N201 C202 C207 121.9(15) . . ?
C203 C202 N201 120.0 . . ?
C203 C202 C207 118.0(15) . . ?
C202 C203 C204 120.0 . . ?
C205 C204 C203 120.0 . . ?
C206 C205 C204 120.0 . . ?
N201 C206 C208 115.4(15) . . ?
C205 C206 N201 120.0 . . ?
C205 C206 C208 124.6(15) . . ?
C5 C4 Rh1 67.9(15) . . ?
C5 C4 C11 119(3) . . ?
C11 C4 Rh1 122(2) . . ?
C4 C5 Rh1 74.6(15) . . ?
C4 C5 C6 133(3) . . ?
C6 C5 Rh1 120.2(19) . . ?
C5 C6 C7 118(2) . . ?
C8 C7 C6 119(3) . . ?
C7 C8 Rh11 129(2) . . ?
C9 C8 Rh11 72.4(17) . . ?
C9 C8 C7 129(3) . . ?
C8 C9 Rh11 69.5(17) . . ?
C8 C9 C10 122(3) . . ?
C10 C9 Rh11 116(2) . . ?
C9 C10 C11 109(2) . . ?
C4 C11 C10 112(2) . . ?
C102 C107 P2 109.3(14) . . ?
C106 C108 P3 110.5(14) . . ?
C110 C109 P2 109.6(19) . . ?
C110 C109 C111 101(2) . . ?
C110 C109 C112 114(3) . . ?
C111 C109 P2 111(2) . . ?
C111 C109 C112 108(2) . . ?
C112 C109 P2 112.4(19) . . ?
C114 C113 P3 110(2) . . ?
C114 C113 C116 106(3) . . ?
C115 C113 P3 111.9(18) . . ?
C115 C113 C114 103(3) . . ?
C115 C113 C116 109(2) . . ?
C116 C113 P3 116(2) . . ?
C118 C117 P2 112.0(18) . . ?
C119 C118 C117 112.0(12) . . ?
C120 C119 C118 114.2(13) . . ?
C119 C120 C121 112.8(13) . . ?
C122 C121 C120 114.0(12) . . ?
C121 C122 C123 113.8(12) . . ?
C122 C123 C124 113.3(12) . . ?
C123 C124 C125 113.0(12) . . ?
C124 C125 C126 113.1(12) . . ?
C125 C126 C127 113.0(12) . . ?
C128 C127 C126 113.1(12) . . ?
C127 C128 C129 113.0(12) . . ?
C130 C129 C128 112.5(12) . . ?
C129 C130 P3 114.8(16) . . ?
C202 C207 P12 110.0(15) . . ?
C206 C208 P13 111.3(14) . . ?
C210 C209 P12 106.3(19) . . ?
C211 C209 P12 106(2) . . ?
C211 C209 C210 108(3) . . ?
C211 C209 C212 109(3) . . ?
C212 C209 P12 118(2) . . ?
C212 C209 C210 109(3) . . ?
C214 C213 P13 105(2) . . ?
C215 C213 P13 111.8(19) . . ?
C215 C213 C214 109(3) . . ?
C215 C213 C216 108(3) . . ?
C216 C213 P13 115(2) . . ?
C216 C213 C214 108(3) . . ?
C218 C217 P12 113.5(16) . . ?
C219 C218 C217 113.2(12) . . ?
C220 C219 C218 113.8(12) . . ?
C221 C220 C219 114.3(12) . . ?
C220 C221 C222 113.7(13) . . ?
C221 C222 C223 113.3(12) . . ?
C224 C223 C222 113.5(12) . . ?
C225 C224 C223 115.5(13) . . ?
C224 C225 C226 115.9(12) . . ?
C225 C226 C227 115.6(12) . . ?
C226 C227 C228 114.7(13) . . ?
C227 C228 C229 113.5(13) . . ?
C230 C229 C228 112.4(12) . . ?
C229 C230 P13 111.5(17) . . ?
C402 C401 C406 116(3) . . ?
C402 C401 B400 119(3) . . ?
C406 C401 B400 125(3) . . ?
C401 C402 C403 125(3) . . ?
C402 C403 C404 118(3) . . ?
C407 C403 C402 123(2) . . ?
C407 C403 C404 119(2) . . ?
C405 C404 C403 116(3) . . ?
C404 C405 C408 116(3) . . ?
C406 C405 C404 123(3) . . ?
C406 C405 C408 122(3) . . ?
C405 C406 C401 122(3) . . ?
F401 C407 F402 101(2) . . ?
F403 C407 F401 104(2) . . ?
F403 C407 F402 103(2) . . ?
F501 C407 F502 101(2) . . ?
F503 C407 F501 105(2) . . ?
F503 C407 F502 102(2) . . ?
C403 C407 F401 115.2(18) . . ?
C403 C407 F402 113.9(18) . . ?
C403 C407 F403 117.9(19) . . ?
C403 C407 F501 115.8(19) . . ?
C403 C407 F502 113.0(18) . . ?
C403 C407 F503 117.6(19) . . ?
F404 C408 F406 100(3) . . ?
F404 C408 C405 119(3) . . ?
F405 C408 F404 111(3) . . ?
F405 C408 F406 105(3) . . ?
F405 C408 C405 112(3) . . ?
F406 C408 C405 110(3) . . ?
C410 C409 B400 116(3) . . ?
C414 C409 C410 116(3) . . ?
C414 C409 B400 128(3) . . ?
C411 C410 C409 121(3) . . ?
C410 C411 C415 118(4) . . ?
C412 C411 C410 123(4) . . ?
C412 C411 C415 118(4) . . ?
C411 C412 C413 116(3) . . ?
C412 C413 C414 118(3) . . ?
C412 C413 C416 120(2) . . ?
C414 C413 C416 122(2) . . ?
C409 C414 C413 125(3) . . ?
F407 C415 C411 113(4) . . ?
F408 C415 F407 107(4) . . ?
F408 C415 F409 112(4) . . ?
F408 C415 C411 117(4) . . ?
F409 C415 F407 99(4) . . ?
F409 C415 C411 108(4) . . ?
F410 C416 F411 104(2) . . ?
F410 C416 F412 103(2) . . ?
F410 C416 C413 116(2) . . ?
F411 C416 F412 103(2) . . ?
F411 C416 C413 115(2) . . ?
F412 C416 C413 115(2) . . ?
F510 C416 F511 103(2) . . ?
F510 C416 F512 104(2) . . ?
F510 C416 C413 116(2) . . ?
F511 C416 C413 115(2) . . ?
F512 C416 F511 103(2) . . ?
F512 C416 C413 115(2) . . ?
C418 C417 B400 117(2) . . ?
C422 C417 C418 117(2) . . ?
C422 C417 B400 126(3) . . ?
C419 C418 C417 121(3) . . ?
C418 C419 C420 120(3) . . ?
C418 C419 C423 123(3) . . ?
C420 C419 C423 116(3) . . ?
C421 C420 C419 118(2) . . ?
C420 C421 C424 116(3) . . ?
C422 C421 C420 121(3) . . ?
C422 C421 C424 122(3) . . ?
C421 C422 C417 122(3) . . ?
F413 C423 F414 112(3) . . ?
F413 C423 F415 111(3) . . ?
F413 C423 C419 106(3) . . ?
F414 C423 C419 104(3) . . ?
F415 C423 F414 109(3) . . ?
F415 C423 C419 115(3) . . ?
F416 C424 F418 100(3) . . ?
F416 C424 C421 111(3) . . ?
F417 C424 F416 104(3) . . ?
F417 C424 F418 106(3) . . ?
F417 C424 C421 121(3) . . ?
F418 C424 C421 113(3) . . ?
C426 C425 C430 116(3) . . ?
C426 C425 B400 124(3) . . ?
C430 C425 B400 121(2) . . ?
C425 C426 C427 123(3) . . ?
C426 C427 C428 119(3) . . ?
C431 C427 C426 126(2) . . ?
C431 C427 C428 115(2) . . ?
C429 C428 C427 118(3) . . ?
C428 C429 C430 118(2) . . ?
C428 C429 C432 121.5(18) . . ?
C430 C429 C432 120.6(17) . . ?
C425 C430 C429 126(3) . . ?
F419 C431 F421 99.9(19) . . ?
F420 C431 F419 102(2) . . ?
F420 C431 F421 102(2) . . ?
F420 C431 C427 118.9(18) . . ?
F520 C431 F519 101(2) . . ?
F520 C431 F521 102(2) . . ?
F521 C431 F519 100.3(19) . . ?
C427 C431 F419 116.2(17) . . ?
C427 C431 F421 115.0(17) . . ?
C427 C431 F519 115.6(16) . . ?
C427 C431 F520 118.2(18) . . ?
C427 C431 F521 116.4(17) . . ?
F422 C432 F423 104.3(15) . . ?
F422 C432 C429 114.2(14) . . ?
F423 C432 C429 113.4(14) . . ?
F424 C432 F422 105.1(15) . . ?
F424 C432 F423 104.3(15) . . ?
F424 C432 C429 114.5(14) . . ?
F522 C432 C429 113.6(14) . . ?
F523 C432 F522 104.9(15) . . ?
F523 C432 F524 105.0(15) . . ?
F523 C432 C429 114.1(14) . . ?
F524 C432 F522 104.3(15) . . ?
F524 C432 C429 113.9(14) . . ?
C401 B400 C409 109(2) . . ?
C401 B400 C417 115(3) . . ?
C401 B400 C425 112(2) . . ?
C417 B400 C409 108(2) . . ?
C417 B400 C425 108(2) . . ?
C425 B400 C409 105(2) . . ?
C602 C601 C606 115(3) . . ?
C602 C601 B600 126(3) . . ?
C606 C601 B600 118(2) . . ?
C601 C602 C603 123(3) . . ?
C602 C603 C607 118(3) . . ?
C604 C603 C602 119(3) . . ?
C604 C603 C607 123(3) . . ?
C603 C604 C605 118(3) . . ?
C606 C605 C604 122(3) . . ?
C606 C605 C608 121(2) . . ?
C608 C605 C604 117(2) . . ?
C605 C606 C601 122(3) . . ?
F601 C607 C603 108(4) . . ?
F602 C607 F601 102(4) . . ?
F602 C607 F603 123(4) . . ?
F602 C607 C603 112(4) . . ?
F603 C607 F601 104(4) . . ?
F603 C607 C603 107(4) . . ?
F604 C608 C605 115(2) . . ?
F605 C608 F604 103(2) . . ?
F605 C608 C605 115(2) . . ?
F606 C608 F604 103(2) . . ?
F606 C608 F605 104(2) . . ?
F606 C608 C605 116(2) . . ?
F704 C608 C605 115(2) . . ?
F705 C608 F704 103(2) . . ?
F705 C608 C605 115(2) . . ?
F706 C608 F704 103(2) . . ?
F706 C608 F705 104(2) . . ?
F706 C608 C605 115(2) . . ?
C610 C609 C614 122(3) . . ?
C610 C609 B600 121(3) . . ?
C614 C609 B600 116(3) . . ?
C609 C610 C611 119(3) . . ?
C610 C611 C612 125(3) . . ?
C610 C611 C615 121(2) . . ?
C612 C611 C615 114(2) . . ?
C613 C612 C611 110(3) . . ?
C612 C613 C614 128(3) . . ?
C612 C613 C616 115(2) . . ?
C614 C613 C616 117(2) . . ?
C609 C614 C613 116(3) . . ?
F607 C615 F608 105(2) . . ?
F607 C615 C611 113.4(18) . . ?
F608 C615 C611 113.5(18) . . ?
F609 C615 F607 105(2) . . ?
F609 C615 F608 105(2) . . ?
F609 C615 C611 113.9(18) . . ?
F707 C615 C611 112.9(18) . . ?
F708 C615 F707 105(2) . . ?
F708 C615 F709 106(2) . . ?
F708 C615 C611 113.9(18) . . ?
F709 C615 F707 105(2) . . ?
F709 C615 C611 113.9(18) . . ?
F610 C616 C613 108(2) . . ?
F611 C616 F610 110(2) . . ?
F611 C616 F612 112(2) . . ?
F611 C616 C613 109(2) . . ?
F612 C616 F610 109(2) . . ?
F612 C616 C613 109(2) . . ?
F710 C616 C613 108(2) . . ?
F711 C616 F710 109(2) . . ?
F711 C616 C613 109(2) . . ?
F712 C616 F710 110(2) . . ?
F712 C616 F711 111(2) . . ?
F712 C616 C613 109(2) . . ?
C618 C617 C622 117(2) . . ?
C618 C617 B600 119(2) . . ?
C622 C617 B600 124(2) . . ?
C617 C618 C619 121(2) . . ?
C620 C619 C618 122(3) . . ?
C623 C619 C618 117(2) . . ?
C623 C619 C620 121(2) . . ?
C619 C620 C621 118(3) . . ?
C620 C621 C622 120(3) . . ?
C620 C621 C624 120(3) . . ?
C622 C621 C624 120(3) . . ?
C617 C622 C621 121(3) . . ?
F613 C623 F614 86.8(19) . . ?
F613 C623 F615 86.9(19) . . ?
F614 C623 F615 86.4(19) . . ?
F713 C623 F714 87.0(19) . . ?
F713 C623 F715 86.8(19) . . ?
F714 C623 F715 86.2(19) . . ?
C619 C623 F613 128.4(16) . . ?
C619 C623 F614 127.5(16) . . ?
C619 C623 F615 126.8(16) . . ?
C619 C623 F713 128.1(16) . . ?
C619 C623 F714 127.3(16) . . ?
C619 C623 F715 127.3(16) . . ?
F616 C624 C621 106(3) . . ?
F617 C624 F616 106(3) . . ?
F617 C624 F618 117(3) . . ?
F617 C624 C621 116(3) . . ?
F618 C624 F616 103(3) . . ?
F618 C624 C621 108(3) . . ?
C626 C625 B600 125(2) . . ?
C630 C625 C626 115(2) . . ?
C630 C625 B600 120(2) . . ?
C627 C626 C625 119(2) . . ?
C626 C627 C631 116(2) . . ?
C628 C627 C626 123(2) . . ?
C628 C627 C631 118(2) . . ?
C629 C628 C627 120(3) . . ?
C628 C629 C630 120(3) . . ?
C628 C629 C632 123(3) . . ?
C630 C629 C632 117(3) . . ?
C629 C630 C625 123(2) . . ?
F619 C631 C627 101(2) . . ?
F620 C631 F619 112(3) . . ?
F620 C631 F621 111(3) . . ?
F620 C631 C627 128(3) . . ?
F621 C631 F619 93(2) . . ?
F621 C631 C627 106(2) . . ?
F622 C632 F623 99(2) . . ?
F622 C632 C629 106(3) . . ?
F623 C632 C629 102(2) . . ?
F624 C632 F622 123(3) . . ?
F624 C632 F623 101(3) . . ?
F624 C632 C629 120(3) . . ?
C601 B600 C609 110(2) . . ?
C601 B600 C625 109(2) . . ?
C617 B600 C601 110(2) . . ?
C617 B600 C609 109(2) . . ?
C617 B600 C625 109(2) . . ?
C625 B600 C609 110(2) . . ?
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
Rh1 P2 2.287(10) . ?
Rh1 P3 2.209(10) . ?
Rh1 N101 2.148(13) . ?
Rh1 C4 2.20(3) . ?
Rh1 C5 2.11(3) . ?
Rh11 P12 2.310(11) . ?
Rh11 P13 2.265(12) . ?
Rh11 N201 2.120(13) . ?
Rh11 C8 2.11(3) . ?
Rh11 C9 2.15(3) . ?
P2 C107 1.857(13) . ?
P2 C109 1.863(13) . ?
P2 C117 1.851(13) . ?
P3 C108 1.857(13) . ?
P3 C113 1.859(13) . ?
P3 C130 1.856(13) . ?
P12 C207 1.863(13) . ?
P12 C209 1.860(13) . ?
P12 C217 1.860(13) . ?
P13 C208 1.856(13) . ?
P13 C213 1.857(13) . ?
P13 C230 1.851(13) . ?
N101 C102 1.3900 . ?
N101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C102 C107 1.459(18) . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C106 C108 1.457(18) . ?
N201 C202 1.3900 . ?
N201 C206 1.3900 . ?
C202 C203 1.3900 . ?
C202 C207 1.463(18) . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C206 C208 1.456(18) . ?
C4 C5 1.39(3) . ?
C4 C11 1.46(2) . ?
C5 C6 1.46(2) . ?
C6 C7 1.58(2) . ?
C7 C8 1.46(2) . ?
C8 C9 1.39(3) . ?
C9 C10 1.46(2) . ?
C10 C11 1.58(2) . ?
C109 C110 1.573(14) . ?
C109 C111 1.575(14) . ?
C109 C112 1.576(14) . ?
C113 C114 1.575(14) . ?
C113 C115 1.574(14) . ?
C113 C116 1.576(14) . ?
C117 C118 1.529(13) . ?
C118 C119 1.521(13) . ?
C119 C120 1.518(13) . ?
C120 C121 1.524(13) . ?
C121 C122 1.513(12) . ?
C122 C123 1.520(13) . ?
C123 C124 1.521(13) . ?
C124 C125 1.523(12) . ?
C125 C126 1.523(13) . ?
C126 C127 1.524(13) . ?
C127 C128 1.521(12) . ?
C128 C129 1.526(13) . ?
C129 C130 1.524(12) . ?
C209 C210 1.574(14) . ?
C209 C211 1.570(14) . ?
C209 C212 1.571(14) . ?
C213 C214 1.575(14) . ?
C213 C215 1.571(14) . ?
C213 C216 1.573(14) . ?
C217 C218 1.523(13) . ?
C218 C219 1.519(12) . ?
C219 C220 1.517(12) . ?
C220 C221 1.515(13) . ?
C221 C222 1.522(13) . ?
C222 C223 1.525(13) . ?
C223 C224 1.512(13) . ?
C224 C225 1.505(13) . ?
C225 C226 1.507(12) . ?
C226 C227 1.510(13) . ?
C227 C228 1.513(13) . ?
C228 C229 1.526(13) . ?
C229 C230 1.524(13) . ?
F401 C407 1.41(2) . ?
F402 C407 1.42(2) . ?
F403 C407 1.38(2) . ?
F404 C408 1.29(4) . ?
F405 C408 1.29(4) . ?
F406 C408 1.38(4) . ?
F407 C415 1.34(5) . ?
F408 C415 1.26(5) . ?
F409 C415 1.34(5) . ?
F410 C416 1.34(2) . ?
F411 C416 1.35(2) . ?
F412 C416 1.35(2) . ?
F413 C423 1.29(4) . ?
F414 C423 1.35(4) . ?
F415 C423 1.29(4) . ?
F416 C424 1.34(4) . ?
F417 C424 1.28(4) . ?
F418 C424 1.37(4) . ?
F419 C431 1.41(2) . ?
F420 C431 1.38(2) . ?
F421 C431 1.42(2) . ?
F422 C432 1.373(17) . ?
F423 C432 1.383(18) . ?
F424 C432 1.371(17) . ?
F501 C407 1.40(2) . ?
F502 C407 1.42(2) . ?
F503 C407 1.38(2) . ?
F510 C416 1.34(2) . ?
F511 C416 1.35(2) . ?
F512 C416 1.35(2) . ?
F519 C431 1.41(2) . ?
F520 C431 1.39(2) . ?
F521 C431 1.40(2) . ?
F522 C432 1.379(17) . ?
F523 C432 1.371(17) . ?
F524 C432 1.376(18) . ?
C401 C402 1.34(4) . ?
C401 C406 1.41(4) . ?
C401 B400 1.60(4) . ?
C402 C403 1.44(4) . ?
C403 C404 1.45(4) . ?
C403 C407 1.36(5) . ?
C404 C405 1.41(4) . ?
C405 C406 1.38(4) . ?
C405 C408 1.49(5) . ?
C409 C410 1.42(4) . ?
C409 C414 1.32(4) . ?
C409 B400 1.73(4) . ?
C410 C411 1.39(5) . ?
C411 C412 1.38(5) . ?
C411 C415 1.55(6) . ?
C412 C413 1.41(4) . ?
C413 C414 1.44(4) . ?
C413 C416 1.47(5) . ?
C417 C418 1.46(4) . ?
C417 C422 1.39(4) . ?
C417 B400 1.63(4) . ?
C418 C419 1.34(4) . ?
C419 C420 1.43(4) . ?
C419 C423 1.49(4) . ?
C420 C421 1.41(4) . ?
C421 C422 1.36(4) . ?
C421 C424 1.49(4) . ?
C425 C426 1.36(4) . ?
C425 C430 1.40(4) . ?
C425 B400 1.67(4) . ?
C426 C427 1.43(4) . ?
C427 C428 1.44(4) . ?
C427 C431 1.39(4) . ?
C428 C429 1.40(3) . ?
C429 C430 1.41(3) . ?
C429 C432 1.41(4) . ?
F601 C607 1.32(5) . ?
F602 C607 1.28(5) . ?
F603 C607 1.28(5) . ?
F604 C608 1.38(2) . ?
F605 C608 1.38(2) . ?
F606 C608 1.37(2) . ?
F607 C615 1.39(2) . ?
F608 C615 1.39(2) . ?
F609 C615 1.39(2) . ?
F610 C616 1.30(2) . ?
F611 C616 1.28(2) . ?
F612 C616 1.28(2) . ?
F613 C623 1.49(3) . ?
F614 C623 1.50(3) . ?
F615 C623 1.50(3) . ?
F616 C624 1.40(4) . ?
F617 C624 1.26(4) . ?
F618 C624 1.27(4) . ?
F619 C631 1.41(4) . ?
F620 C631 1.06(4) . ?
F621 C631 1.40(4) . ?
F622 C632 1.35(4) . ?
F623 C632 1.50(4) . ?
F624 C632 1.16(4) . ?
F704 C608 1.38(2) . ?
F705 C608 1.37(2) . ?
F706 C608 1.37(2) . ?
F707 C615 1.39(2) . ?
F708 C615 1.38(2) . ?
F709 C615 1.38(2) . ?
F710 C616 1.30(2) . ?
F711 C616 1.28(2) . ?
F712 C616 1.28(2) . ?
F713 C623 1.49(3) . ?
F714 C623 1.50(3) . ?
F715 C623 1.50(3) . ?
C601 C602 1.40(4) . ?
C601 C606 1.45(4) . ?
C601 B600 1.67(4) . ?
C602 C603 1.42(4) . ?
C603 C604 1.39(5) . ?
C603 C607 1.48(5) . ?
C604 C605 1.44(4) . ?
C605 C606 1.32(4) . ?
C605 C608 1.42(5) . ?
C609 C610 1.34(4) . ?
C609 C614 1.38(4) . ?
C609 B600 1.70(4) . ?
C610 C611 1.38(4) . ?
C611 C612 1.44(4) . ?
C611 C615 1.52(5) . ?
C612 C613 1.36(4) . ?
C613 C614 1.40(4) . ?
C613 C616 1.64(6) . ?
C617 C618 1.38(4) . ?
C617 C622 1.39(4) . ?
C617 B600 1.65(4) . ?
C618 C619 1.41(3) . ?
C619 C620 1.36(4) . ?
C619 C623 1.25(4) . ?
C620 C621 1.38(4) . ?
C621 C622 1.43(4) . ?
C621 C624 1.47(4) . ?
C625 C626 1.45(4) . ?
C625 C630 1.41(3) . ?
C625 B600 1.68(4) . ?
C626 C627 1.38(4) . ?
C627 C628 1.35(4) . ?
C627 C631 1.57(4) . ?
C628 C629 1.35(4) . ?
C629 C630 1.41(4) . ?
C629 C632 1.54(4) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.57(3)
2 0.43(3)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0699 -0.2140 -22.3972 -0.9571 0.2459 0.1533
-0.2729 0.0940 22.5988 0.9532 -0.2447 -0.1778
-15.3298 -0.3977 12.4451 -0.0946 -0.3982 -0.9124
15.3506 -0.1418 -12.3545 0.1065 0.4431 0.8901
-0.3941 10.4609 -1.7633 -0.2292 -0.8717 0.4331
0.6676 -10.4570 1.5420 0.2310 0.8791 -0.4170
